BEGIN IONS TITLE=CCMSLIB00016271166 PEPMASS=331.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-hydroxy-butyric-acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C17H24O5/c1-10(2)16(22-15(19)9-11(3)18)14-7-5-13(6-8-14)12(4)17(20)21/h5-8,10-12,16,18H,9H2,1-4H3,(H,20,21) INCHIAUX=CWJZCCXWDDQPGI-UHFFFAOYSA-N PUBMED=OH_IBU_C11.mzML:scan:2520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271166 SCANS=1 51.279671 1706.560059 55.05518 1712.900024 58.066029 1407.98999 61.261662 1475.599976 61.519039 1629.410034 81.070229 1902.589966 82.786797 2104.719971 84.081543 2630.5 90.241547 1881.819946 91.054916 13418.620117 92.553413 7064.140137 93.070442 1849.589966 105.070137 9651.339844 107.049583 70485.34375 117.070259 52950.089844 119.085732 26291.849609 119.093651 2870.25 121.10125 2656.040039 123.091766 9419.839844 127.036743 503080.59375 127.055687 2929.679932 127.086678 6654.169922 129.102661 11527.799805 130.105743 13417.519531 131.085632 13590.19043 131.107498 5096.52002 132.109604 2487.540039 135.080444 4543.819824 145.047775 2107.01001 145.064743 6027.930176 147.080704 3202.129883 159.116867 208647.71875 162.600266 1762.339966 163.075302 256537.15625 177.091003 26543.539062 177.127777 3360.830078 179.118713 2784.409912 183.114273 2414.889893 187.111649 16200.070312 205.122284 203298.328125 213.204102 2048.23999 215.210052 1955.900024 227.104111 128891.921875 232.169846 12989.639648 277.21701 2110.889893 295.226776 3391.040039 331.151367 650094.875 331.234955 7073.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271167 PEPMASS=326.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-hydroxy-butyric-acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C17H24O5/c1-10(2)16(22-15(19)9-11(3)18)14-7-5-13(6-8-14)12(4)17(20)21/h5-8,10-12,16,18H,9H2,1-4H3,(H,20,21) INCHIAUX=CWJZCCXWDDQPGI-UHFFFAOYSA-N PUBMED=OH_IBU_C11.mzML:scan:2517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271167 SCANS=2 50.885731 11244.169922 51.279911 31790.710938 54.974289 12761.849609 55.055241 55144.460938 58.06617 15645.669922 63.806469 15037.94043 82.797661 11246.429688 87.039223 36902.941406 87.044708 1727846.25 91.049171 27338.660156 91.05481 395848.34375 92.549271 22953.080078 103.054642 22247.279297 104.062202 18407.869141 105.055092 2888313.25 105.060593 36013.578125 105.062691 40071.820312 105.069862 234860.5 107.049568 2549101.5 115.054703 53352.589844 117.07019 1670354.25 118.078346 62729.210938 119.07711 33366.648438 119.0858 999891.25 119.094643 21678.210938 121.064796 49586.25 129.069901 68212.117188 129.102325 218630.703125 130.077805 29030.160156 131.085678 470659.15625 132.093506 19730.339844 135.08049 80523.703125 143.084885 17016.580078 144.093323 33478.789062 145.064529 67271.226562 145.101501 20286.980469 147.080429 175670.265625 151.075302 21911.669922 157.100906 23082.849609 159.081955 23101.910156 159.089752 36472.730469 159.116882 7200656.5 159.137711 38434.519531 159.144257 48333.761719 163.046829 54436.878906 163.053192 33110.230469 163.075317 9245002.0 163.103226 62046.878906 163.111618 28134.660156 177.091019 949045.0 177.103073 16342.860352 183.112183 25586.570312 187.112091 74450.742188 198.183792 17520.369141 205.047607 22279.980469 205.082016 83822.476562 205.090012 42937.820312 205.12233 12385317.0 205.161804 99368.710938 205.173462 29835.119141 210.185074 107994.4375 255.243378 67455.398438 302.18222 15363.929688 326.208832 23526.740234 326.278534 30419.279297 END IONS BEGIN IONS TITLE=CCMSLIB00016271168 PEPMASS=331.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methoxypropanoic-acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C17H24O5/c1-11(2)16(22-15(18)9-10-21-4)14-7-5-13(6-8-14)12(3)17(19)20/h5-8,11-12,16H,9-10H2,1-4H3,(H,19,20) INCHIAUX=CUYIDAWKKRUHGZ-UHFFFAOYSA-N PUBMED=OH_IBU_C11.mzML:scan:2520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271168 SCANS=3 51.279671 1706.560059 55.05518 1712.900024 58.066029 1407.98999 61.261662 1475.599976 61.519039 1629.410034 81.070229 1902.589966 82.786797 2104.719971 84.081543 2630.5 90.241547 1881.819946 91.054916 13418.620117 92.553413 7064.140137 93.070442 1849.589966 105.070137 9651.339844 107.049583 70485.34375 117.070259 52950.089844 119.085732 26291.849609 119.093651 2870.25 121.10125 2656.040039 123.091766 9419.839844 127.036743 503080.59375 127.055687 2929.679932 127.086678 6654.169922 129.102661 11527.799805 130.105743 13417.519531 131.085632 13590.19043 131.107498 5096.52002 132.109604 2487.540039 135.080444 4543.819824 145.047775 2107.01001 145.064743 6027.930176 147.080704 3202.129883 159.116867 208647.71875 162.600266 1762.339966 163.075302 256537.15625 177.091003 26543.539062 177.127777 3360.830078 179.118713 2784.409912 183.114273 2414.889893 187.111649 16200.070312 205.122284 203298.328125 213.204102 2048.23999 215.210052 1955.900024 227.104111 128891.921875 232.169846 12989.639648 277.21701 2110.889893 295.226776 3391.040039 331.151367 650094.875 331.234955 7073.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271169 PEPMASS=326.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methoxypropanoic-acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C17H24O5/c1-11(2)16(22-15(18)9-10-21-4)14-7-5-13(6-8-14)12(3)17(19)20/h5-8,11-12,16H,9-10H2,1-4H3,(H,19,20) INCHIAUX=CUYIDAWKKRUHGZ-UHFFFAOYSA-N PUBMED=OH_IBU_C11.mzML:scan:2517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271169 SCANS=4 50.885731 11244.169922 51.279911 31790.710938 54.974289 12761.849609 55.055241 55144.460938 58.06617 15645.669922 63.806469 15037.94043 82.797661 11246.429688 87.039223 36902.941406 87.044708 1727846.25 91.049171 27338.660156 91.05481 395848.34375 92.549271 22953.080078 103.054642 22247.279297 104.062202 18407.869141 105.055092 2888313.25 105.060593 36013.578125 105.062691 40071.820312 105.069862 234860.5 107.049568 2549101.5 115.054703 53352.589844 117.07019 1670354.25 118.078346 62729.210938 119.07711 33366.648438 119.0858 999891.25 119.094643 21678.210938 121.064796 49586.25 129.069901 68212.117188 129.102325 218630.703125 130.077805 29030.160156 131.085678 470659.15625 132.093506 19730.339844 135.08049 80523.703125 143.084885 17016.580078 144.093323 33478.789062 145.064529 67271.226562 145.101501 20286.980469 147.080429 175670.265625 151.075302 21911.669922 157.100906 23082.849609 159.081955 23101.910156 159.089752 36472.730469 159.116882 7200656.5 159.137711 38434.519531 159.144257 48333.761719 163.046829 54436.878906 163.053192 33110.230469 163.075317 9245002.0 163.103226 62046.878906 163.111618 28134.660156 177.091019 949045.0 177.103073 16342.860352 183.112183 25586.570312 187.112091 74450.742188 198.183792 17520.369141 205.047607 22279.980469 205.082016 83822.476562 205.090012 42937.820312 205.12233 12385317.0 205.161804 99368.710938 205.173462 29835.119141 210.185074 107994.4375 255.243378 67455.398438 302.18222 15363.929688 326.208832 23526.740234 326.278534 30419.279297 END IONS BEGIN IONS TITLE=CCMSLIB00016271170 PEPMASS=373.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)18(25-17(22)10-12(3)9-16(20)21)15-7-5-14(6-8-15)13(4)19(23)24/h5-8,11-13,18H,9-10H2,1-4H3,(H,20,21)(H,23,24) INCHIAUX=WHYYWVIVRNCLHZ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271170 SCANS=5 50.540161 1356.25 53.747169 1471.640015 56.028419 1759.410034 64.182938 1495.170044 69.10936 1600.420044 71.845207 1470.829956 88.72348 1422.0 91.054901 8019.709961 91.440804 1854.51001 92.54995 8535.219727 93.070343 1679.150024 105.070198 4627.870117 107.04258 2909.949951 107.049522 40314.269531 115.086548 2564.709961 117.070084 28924.119141 119.085953 14845.080078 124.039413 7786.319824 129.102341 2290.969971 131.08551 7119.799805 147.080658 2118.449951 152.847824 1813.829956 159.116837 95741.546875 163.075256 154790.828125 169.047073 381005.65625 169.096222 8343.349609 177.091095 16896.589844 205.122345 100145.5 212.875153 1653.359985 216.425125 1843.369995 227.104324 28270.720703 242.434647 1963.650024 245.115189 3136.139893 328.267334 4111.149902 373.161957 306296.5 388.259796 1998.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016271171 PEPMASS=373.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)18(25-17(22)10-12(3)9-16(20)21)15-7-5-14(6-8-15)13(4)19(23)24/h5-8,11-13,18H,9-10H2,1-4H3,(H,20,21)(H,23,24) INCHIAUX=WHYYWVIVRNCLHZ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271171 SCANS=6 52.217819 1264.660034 53.78764 1127.150024 67.058693 1648.319946 69.499359 1372.939941 90.977142 4444.819824 91.054703 1833.869995 92.553673 9346.879883 93.287659 1500.949951 107.049637 13934.519531 109.611588 1430.040039 117.070053 9684.849609 119.085983 3417.419922 129.102219 4908.22998 159.116837 32680.25 163.064697 892.789978 163.075287 47921.460938 169.047089 114888.351562 177.091309 4129.620117 187.111557 1471.859985 205.12233 35340.039062 220.814926 1890.140015 227.104858 7974.149902 255.216248 2544.76001 274.04834 1596.550049 373.161987 84522.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016271172 PEPMASS=368.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)18(25-17(22)10-12(3)9-16(20)21)15-7-5-14(6-8-15)13(4)19(23)24/h5-8,11-13,18H,9-10H2,1-4H3,(H,20,21)(H,23,24) INCHIAUX=WHYYWVIVRNCLHZ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271172 SCANS=7 51.28001 1694.199951 51.50034 1482.280029 54.02824 1522.069946 54.458931 1443.939941 55.018909 1477.949951 55.055161 12789.080078 59.05003 3837.310059 67.675423 1383.459961 70.770477 1712.900024 72.463493 1680.869995 79.05529 2434.409912 81.327621 1975.01001 83.049896 7095.959961 84.629379 1725.48999 86.097313 2915.040039 91.054764 23227.380859 92.549393 6483.350098 101.054832 1561.699951 101.060158 82022.3125 102.699753 1848.930054 105.070198 16076.089844 107.049553 167214.390625 110.221687 1797.780029 111.044212 11033.30957 112.824768 1808.23999 115.054443 2975.97998 117.07016 100776.0625 118.077927 4180.959961 119.085777 63109.089844 121.065247 2089.919922 123.091949 30682.990234 129.054764 230379.265625 129.102509 2791.379883 131.085602 30066.439453 135.080368 6778.580078 138.557571 1778.359985 144.094254 2262.320068 145.064682 4312.240234 147.065186 193669.921875 147.079575 7650.279785 151.076294 2562.290039 159.116852 449264.875 162.127853 4132.259766 163.075287 710938.5 163.111725 2640.060059 164.143417 3760.120117 174.779434 2054.97998 177.090897 71186.617188 187.112411 3404.679932 205.08252 6864.370117 205.09166 5321.959961 205.122284 1014189.5 205.161972 6659.509766 205.173553 2739.399902 220.583771 2337.340088 236.818787 1907.040039 240.456451 2075.620117 246.149124 6212.189941 303.336487 1867.699951 353.565826 1813.609985 368.233063 16359.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016271173 PEPMASS=368.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)18(25-17(22)10-12(3)9-16(20)21)15-7-5-14(6-8-15)13(4)19(23)24/h5-8,11-13,18H,9-10H2,1-4H3,(H,20,21)(H,23,24) INCHIAUX=WHYYWVIVRNCLHZ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271173 SCANS=8 51.065201 1891.939941 51.27985 6944.890137 53.039589 2410.050049 55.0527 2922.969971 55.055149 35520.769531 59.049911 7008.490234 60.953209 2034.469971 64.571533 2086.530029 69.183144 2476.350098 77.039322 3609.669922 79.055183 4703.910156 83.049789 30406.810547 84.081528 2678.25 86.09713 2552.449951 91.054787 94791.117188 92.553223 9784.780273 93.069931 3175.689941 101.060158 225703.296875 101.069923 3440.01001 103.054817 5247.950195 104.062424 3001.389893 105.070251 57039.460938 107.049507 655696.8125 107.064491 3997.610107 108.767227 2375.090088 111.044418 84739.90625 114.754044 2594.290039 115.053787 11254.099609 117.070129 385693.78125 118.078003 13596.679688 119.085747 230522.015625 119.094566 5367.109863 121.065132 11859.19043 123.091888 17157.910156 129.054733 392669.4375 129.07019 12344.030273 129.102097 5100.75 130.077774 5252.629883 131.085541 112738.273438 133.100616 4761.430176 135.080582 22912.960938 143.085739 2708.290039 144.093567 6549.439941 145.06456 12530.799805 145.101044 3651.610107 147.06517 801386.0625 147.078491 21779.369141 147.082565 11838.459961 147.08992 5362.370117 149.069244 3287.969971 151.074936 8006.490234 157.101105 3217.449951 159.089737 8719.94043 159.116806 1468540.0 159.137756 6832.279785 159.144165 9371.969727 162.127563 2347.77002 163.046753 14339.709961 163.053314 11173.839844 163.075241 2358988.5 163.0979 12533.25 163.103851 16319.509766 163.111206 5913.439941 164.14386 3505.669922 177.090881 242413.453125 187.111374 5557.149902 205.082108 20797.269531 205.090363 14133.540039 205.122238 3159439.0 205.15416 21126.769531 205.162201 24044.189453 205.173431 7209.640137 205.196259 3713.409912 241.297333 2383.98999 246.148071 5009.899902 368.231323 6778.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016271174 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,11-undecanedicarboxylic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C24H36O6/c1-17(2)23(20-15-13-19(14-16-20)18(3)24(28)29)30-22(27)12-10-8-6-4-5-7-9-11-21(25)26/h13-18,23H,4-12H2,1-3H3,(H,25,26)(H,28,29) INCHIAUX=AADHFYFUFADEOU-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271174 SCANS=9 53.843719 10535.080078 55.054878 12023.549805 58.016109 9945.709961 62.47044 11691.860352 82.152802 11417.450195 86.466423 11081.769531 87.622459 10605.80957 89.584137 12844.219727 91.054733 57735.011719 92.552048 59835.109375 102.484627 12412.950195 105.070099 57089.621094 105.076492 14014.860352 107.042709 21446.75 107.049561 357768.125 117.061981 19664.470703 117.070137 248392.546875 119.085747 103665.679688 123.091621 19184.050781 126.005989 12620.269531 129.102432 24806.759766 131.085419 61493.53125 135.080475 15763.629883 147.080719 15836.540039 157.101303 23421.279297 158.105408 21185.960938 159.116882 1057798.25 159.127075 16244.349609 161.059555 46401.800781 162.063416 31688.539062 163.075333 1529864.25 177.091064 191424.625 178.132019 14034.589844 187.111679 17581.490234 191.037308 14338.519531 203.107208 21275.490234 204.111496 60998.480469 205.101654 23979.560547 205.122345 1313651.75 212.164871 56684.691406 227.104034 165780.4375 239.125259 4632719.0 239.174789 22087.660156 268.319733 15255.530273 268.523346 12719.05957 327.271606 15917.570312 327.580841 15310.360352 372.330017 17514.679688 414.721191 15192.900391 425.28714 13643.969727 443.240417 4001080.75 444.406433 12872.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016271175 PEPMASS=438.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,11-undecanedicarboxylic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C24H36O6/c1-17(2)23(20-15-13-19(14-16-20)18(3)24(28)29)30-22(27)12-10-8-6-4-5-7-9-11-21(25)26/h13-18,23H,4-12H2,1-3H3,(H,25,26)(H,28,29) INCHIAUX=AADHFYFUFADEOU-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271175 SCANS=10 51.27972 2873.73999 53.39727 2254.620117 53.723991 2305.580078 54.783661 3454.120117 55.055141 10965.660156 57.071011 2260.840088 58.065861 5987.02002 69.070663 15973.929688 72.045143 2608.939941 79.05497 4948.819824 81.070381 8829.25 83.08606 5066.810059 84.081284 7702.569824 86.096939 11668.379883 89.060432 4703.310059 91.054657 45733.191406 92.551468 20725.230469 93.07032 9147.910156 95.085983 5402.180176 97.065247 10675.450195 105.070267 65696.921875 107.049507 197154.796875 107.085953 7895.319824 109.101646 5072.100098 111.080902 5358.120117 111.117088 3457.889893 115.054619 8420.599609 115.076447 2597.02002 117.070137 351665.6875 118.078087 18835.890625 119.08577 82375.953125 121.065033 186971.34375 121.10128 10684.169922 124.039581 9610.110352 125.096313 3203.879883 127.111931 5963.390137 129.070206 8379.580078 129.092392 4237.890137 129.102295 122350.5 130.078094 4911.759766 131.085632 89294.453125 132.093918 3086.590088 133.085388 2842.459961 133.10083 5790.060059 135.080017 16031.400391 135.116776 35283.550781 139.111969 13220.509766 143.085556 4474.47998 144.093445 9131.280273 145.064529 35333.320312 145.101181 6340.089844 146.096619 3253.830078 147.08017 9729.759766 149.095978 6092.25 151.075256 3592.580078 153.127167 31963.300781 156.149582 4093.47998 157.101898 3650.120117 159.081757 6420.080078 159.089874 10103.660156 159.116806 1556504.0 159.137772 6821.629883 159.144363 10886.580078 160.124634 3216.399902 161.132507 4049.169922 162.066269 4416.919922 163.075226 884836.875 163.103806 3038.459961 163.111633 7883.27002 163.330444 2513.139893 169.097229 6893.100098 177.059387 4451.160156 177.090958 813115.375 181.122314 5750.430176 185.116776 3697.040039 187.112122 6253.149902 189.105713 2497.800049 191.106689 74703.726562 199.132965 15160.780273 203.12735 64126.699219 203.144989 4822.279785 204.114944 12532.450195 205.082062 9279.269531 205.091476 4646.839844 205.122238 1251289.75 205.161896 8064.279785 217.143372 251355.296875 217.165131 6602.660156 219.094177 8193.469727 219.137848 1259609.0 233.15274 7106.870117 310.308655 9260.389648 322.309662 43060.128906 327.3125 2743.060059 331.227295 3703.189941 367.368073 33874.070312 382.227722 3105.02002 404.297668 3220.129883 438.277588 3813.379883 438.404877 17265.279297 END IONS BEGIN IONS TITLE=CCMSLIB00016271176 PEPMASS=449.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:3016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271176 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271176 SCANS=11 55.055061 3969.550049 59.015251 1592.030029 67.055153 3340.120117 69.070663 3224.5 70.574387 1640.25 72.045189 3675.679932 78.518143 1562.369995 81.070473 5569.680176 83.086014 6601.299805 85.065407 1826.98999 91.054817 14529.0 92.548431 3453.090088 92.553787 6944.299805 93.070518 4836.0 95.086143 5113.47998 95.702438 1773.900024 97.065247 2547.350098 97.101753 4038.080078 103.055107 2020.0 105.07048 9314.530273 107.049561 91092.320312 107.085777 8238.389648 111.080727 3925.959961 115.054543 2844.169922 117.062073 2760.850098 117.070229 58830.609375 118.077972 3022.570068 119.077797 3338.909912 119.085854 34143.648438 121.101387 6634.209961 123.09166 3699.959961 125.096222 2777.360107 129.069809 3051.629883 129.101746 2039.449951 131.085831 18509.630859 135.117004 3099.889893 142.870468 1881.77002 145.75061 1964.98999 149.793365 1752.209961 154.122437 2597.550049 159.042007 4588.830078 159.116898 187784.125 159.130737 2439.590088 159.428833 1924.550049 160.120544 4020.459961 163.075333 293685.15625 163.1483 22125.460938 164.078598 7024.120117 173.132584 10131.410156 177.091003 31838.320312 181.158844 12953.0 191.14238 2738.23999 195.138031 2256.080078 198.185364 3144.530029 199.188171 3563.090088 205.12233 222771.34375 206.125259 6404.509766 226.179947 21758.630859 227.104279 33764.101562 227.164886 2894.870117 227.183624 21183.140625 232.168182 2772.629883 244.190872 5977.25 245.114807 335584.21875 245.174103 95315.242188 245.193375 4342.129883 334.200317 3647.120117 403.223297 3224.23999 417.273193 9458.620117 449.228699 284876.84375 449.294159 92416.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016271177 PEPMASS=471.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271177 SCANS=12 52.363281 212403.046875 54.321171 10514.580078 72.045303 13787.419922 86.944344 13899.080078 91.054604 55734.730469 91.393677 11577.30957 92.551804 25630.589844 105.070068 51680.28125 107.042801 16749.970703 107.049553 323791.03125 117.070236 242635.90625 118.073097 21894.310547 119.085899 164402.25 120.089111 24640.900391 131.085678 71490.421875 135.080429 20466.720703 137.517639 13353.429688 147.079758 19129.990234 151.747665 12118.120117 159.116852 954013.3125 159.127731 12427.910156 159.130737 15891.820312 160.120239 30546.929688 161.131897 23133.289062 162.135086 15373.740234 163.075302 1388103.0 174.324966 11917.080078 177.090988 139630.203125 184.455078 13946.75 205.122345 992918.8125 212.200882 16584.349609 216.706161 12564.700195 227.103973 163314.890625 232.168579 59216.21875 240.196198 83762.15625 267.096375 72960.640625 267.156586 4609913.5 301.925049 14017.790039 342.606079 14284.990234 471.271729 4003810.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271178 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_tridecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:3058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271178 SCANS=13 52.550701 1740.459961 55.055191 5174.959961 57.07077 3860.159912 60.790951 1817.439941 67.054832 2608.820068 69.070877 3123.379883 72.905434 1893.660034 81.070503 6413.430176 83.013222 2244.419922 83.086327 5135.75 91.054489 24026.240234 92.554207 7313.390137 93.07019 5980.919922 95.086128 6772.490234 97.065224 3264.889893 97.101631 5635.680176 98.060677 17707.880859 103.133179 1979.98999 105.070236 20940.140625 107.049538 168858.6875 107.085838 9346.450195 111.081123 3711.860107 115.054588 2226.77002 115.076286 2948.469971 117.07016 138775.28125 118.07782 5260.540039 119.085747 60888.398438 121.065033 25482.759766 121.101349 3828.550049 125.096046 6115.149902 126.045349 2480.419922 126.055153 187487.734375 129.070251 4691.240234 131.085541 31436.679688 133.086472 2266.280029 135.0802 11377.55957 135.116577 4939.319824 136.997711 2024.390015 139.111053 2186.030029 144.09227 3100.040039 145.06459 6477.529785 147.080627 10639.459961 149.132416 11475.969727 159.089966 3362.649902 159.116852 596081.4375 163.075302 774722.875 163.113022 4864.910156 163.148117 21788.980469 167.055115 3219.830078 167.143143 5692.77002 173.132446 10513.269531 174.128082 2256.149902 177.091049 141929.609375 177.127228 7759.410156 179.645401 1997.530029 181.158798 12532.889648 189.111694 2637.120117 191.106705 9672.459961 195.451202 2566.149902 199.169266 4499.02002 205.122299 1049301.5 205.162003 7455.160156 209.153625 4666.459961 219.120377 2209.52002 219.137848 117209.210938 224.063705 3468.639893 225.042572 4271.77002 226.042099 6077.790039 226.062119 2573.820068 227.041229 6410.240234 227.164215 3828.419922 228.042206 5426.629883 231.158691 10479.349609 245.174652 204334.34375 300.061981 4976.870117 301.058777 5354.240234 302.059723 6226.169922 306.278534 5970.959961 361.217621 3488.73999 466.323792 5197.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016271179 PEPMASS=429.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_sebacic-acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C23H34O6/c1-16(2)22(19-14-12-18(13-15-19)17(3)23(27)28)29-21(26)11-9-7-5-4-6-8-10-20(24)25/h12-17,22H,4-11H2,1-3H3,(H,24,25)(H,27,28) INCHIAUX=NTJCUAHCWMDCSF-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271179 SCANS=14 52.340481 53376.769531 54.291729 56154.25 59.116879 57566.351562 67.859123 76368.40625 69.782707 68058.21875 71.118874 67460.578125 77.192627 68700.28125 91.05471 220176.140625 92.550247 627765.375 92.556549 112895.109375 102.639519 80536.023438 105.070122 318704.8125 107.042686 133658.328125 107.049583 2155670.75 112.039169 62112.621094 117.070267 1419412.875 119.085876 703946.375 131.085815 487696.0625 147.080353 106947.21875 159.116913 5415510.5 159.127563 70835.640625 163.075333 8009844.0 177.091385 802679.8125 205.12236 5599218.0 225.063583 162590.578125 225.109665 27381666.0 225.155853 223851.6875 227.104263 1071734.375 230.247345 99659.203125 238.224075 76617.96875 354.956665 74196.578125 400.392792 78235.546875 405.718048 81703.25 429.104431 163451.0625 429.224945 24586530.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271180 PEPMASS=424.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_sebacic-acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C23H34O6/c1-16(2)22(19-14-12-18(13-15-19)17(3)23(27)28)29-21(26)11-9-7-5-4-6-8-10-20(24)25/h12-17,22H,4-11H2,1-3H3,(H,24,25)(H,27,28) INCHIAUX=NTJCUAHCWMDCSF-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2975 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271180 SCANS=15 51.27998 4706.680176 55.055119 14654.070312 58.065849 2845.080078 60.88541 1877.290039 64.030937 2121.949951 69.070717 5883.939941 71.049843 5869.600098 71.593597 2183.800049 72.526657 1885.339966 77.039352 2657.070068 79.055031 6284.359863 81.070534 7334.169922 81.706703 1916.77002 83.086227 9692.980469 83.947906 2017.030029 84.078056 1694.449951 84.08149 20778.779297 85.076698 2834.459961 86.097054 34677.910156 89.060219 4422.970215 91.054764 56065.75 92.552567 17590.689453 93.070282 12182.969727 93.892014 2597.689941 95.086014 7054.959961 97.065887 2453.040039 97.101593 23439.439453 103.055283 2642.389893 105.070267 69943.382812 107.049522 273761.40625 107.085983 13358.620117 109.101486 2788.73999 111.233871 2512.02002 115.05455 9491.259766 117.070152 321503.03125 118.077904 11804.30957 119.085777 107118.289062 120.875931 2318.01001 121.064972 52807.878906 121.101372 13556.240234 123.091904 3857.179932 125.096291 36988.289062 128.061798 2794.5 129.070145 10597.639648 129.102249 16299.400391 130.077911 6053.529785 131.085541 74182.4375 132.09285 2586.449951 133.101227 6866.919922 134.072662 23946.140625 135.080399 32570.75 139.111633 20583.550781 143.085602 3112.139893 144.093216 4827.600098 145.06517 13753.509766 145.101395 4796.330078 147.080276 19390.300781 149.02301 7071.240234 149.095978 4270.790039 149.133011 11765.320312 151.0755 3862.620117 153.090622 13158.080078 156.149323 17225.779297 157.101501 3566.570068 157.122498 4045.0 159.089874 12279.200195 159.116821 1675413.875 159.138443 7821.100098 159.144257 10238.240234 163.046844 7590.549805 163.053497 5821.319824 163.075241 1153152.875 167.142807 10758.259766 171.101791 3840.959961 177.090988 305329.71875 177.127136 114783.6875 181.101273 6844.569824 182.109451 2168.23999 185.10228 2886.820068 185.116379 15077.139648 185.153793 7964.609863 187.112259 10496.830078 189.111908 17363.339844 191.1064 20734.859375 203.127716 285420.09375 205.059189 4077.389893 205.082199 11331.219727 205.091721 8198.110352 205.122238 1664901.125 205.161926 9596.269531 205.19725 3193.439941 219.137833 334801.46875 227.105682 22266.310547 227.121979 2182.0 231.158783 8565.830078 249.600449 2497.379883 307.241791 8220.570312 308.293488 5664.540039 325.251556 15416.099609 343.262482 17708.220703 353.246307 4431.27002 353.315125 3662.26001 360.156433 2660.850098 371.25885 18400.439453 390.757812 2517.820068 424.217529 3468.879883 424.274139 53486.359375 424.396515 2849.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271181 PEPMASS=415.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_azelic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C22H32O6/c1-15(2)21(18-13-11-17(12-14-18)16(3)22(26)27)28-20(25)10-8-6-4-5-7-9-19(23)24/h11-16,21H,4-10H2,1-3H3,(H,23,24)(H,26,27) INCHIAUX=DBLYTJGSAACZGQ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271181 SCANS=16 50.33057 10912.290039 51.18338 12481.820312 61.024078 12995.429688 63.694271 12055.709961 68.539787 17513.150391 71.936836 16069.730469 72.044899 18213.75 91.054848 104996.632812 92.549492 83470.273438 92.55587 22615.539062 105.07016 62012.539062 107.049538 632543.3125 107.056747 34085.308594 112.500542 17164.630859 117.061943 30884.990234 117.070129 458364.0625 119.085823 344526.6875 131.085526 120538.539062 135.080399 34946.921875 143.086182 15577.849609 147.079773 22376.949219 159.116837 1522524.625 163.075256 2452522.25 177.091019 243793.6875 184.131821 27973.519531 185.681122 15745.679688 205.107803 30766.380859 205.122269 1550380.25 211.052628 53416.359375 211.093979 7508831.5 227.10405 414025.625 329.554871 20105.380859 415.093536 50221.980469 415.208923 7332771.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271182 PEPMASS=410.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_azelic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C22H32O6/c1-15(2)21(18-13-11-17(12-14-18)16(3)22(26)27)28-20(25)10-8-6-4-5-7-9-19(23)24/h11-16,21H,4-10H2,1-3H3,(H,23,24)(H,26,27) INCHIAUX=DBLYTJGSAACZGQ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271182 SCANS=17 51.27985 147888.546875 55.055119 393718.0 59.050018 49259.480469 65.039726 49052.300781 67.054947 62576.089844 69.034264 59452.871094 79.054932 156285.09375 81.070747 68838.648438 83.086052 301421.46875 83.62825 38335.171875 91.054802 1473611.25 91.060463 99621.75 92.55143 257360.0625 93.070572 125270.84375 97.101723 1058185.25 103.055069 142013.453125 104.062973 76478.132812 105.070297 947369.375 107.049553 10291156.0 107.085999 264873.625 112.943314 44854.140625 115.054588 229771.5625 117.07019 6282067.0 118.077667 255985.9375 119.0858 3887711.0 121.064987 295351.09375 125.087044 95166.476562 125.096283 1920909.5 128.062088 83655.09375 129.070145 192495.1875 130.078033 109452.429688 131.085602 1724148.375 133.101288 99048.953125 135.080444 544922.5625 136.56073 42975.839844 143.086319 42814.238281 143.106827 174884.3125 144.093292 158556.28125 145.064331 227053.5625 145.101761 56999.21875 147.080475 593511.875 151.075562 132495.421875 153.090942 204949.6875 159.081009 138424.21875 159.089752 149710.078125 159.116867 27279032.0 159.138275 134450.71875 159.143936 185779.546875 163.046646 261727.859375 163.053329 187483.296875 163.075302 42639316.0 163.103378 306240.34375 171.101517 1222534.875 177.090988 4380744.5 177.107681 48270.078125 187.111572 147662.1875 189.112137 10825049.0 205.070679 177481.0625 205.081863 429204.75 205.09053 201921.84375 205.122299 65040688.0 205.154022 476318.03125 205.162018 520847.84375 205.173309 121405.882812 397.181519 47003.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016271183 PEPMASS=457.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C25H38O6/c1-18(2)24(21-16-14-20(15-17-21)19(3)25(29)30)31-23(28)13-11-9-7-5-4-6-8-10-12-22(26)27/h14-19,24H,4-13H2,1-3H3,(H,26,27)(H,29,30) INCHIAUX=ARPQZKSNWNJXPL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271183 SCANS=18 50.805962 297381.0 60.23317 16043.929688 60.83596 16256.610352 72.04483 18197.560547 75.846207 15278.459961 91.054543 61776.949219 91.081177 15001.849609 92.54808 38243.910156 92.554283 67883.203125 98.781326 16363.830078 105.069969 49220.898438 107.042793 35339.839844 107.049522 524818.5 108.317329 15837.889648 108.591797 18275.710938 117.070084 382959.6875 118.078377 16756.839844 119.085831 179868.453125 129.07016 21675.480469 131.085739 81628.476562 131.7211 18123.400391 135.080536 21567.939453 135.711319 16781.990234 145.063934 22535.039062 147.080826 25539.550781 159.097275 21303.400391 159.116837 1264013.625 159.127625 21564.259766 163.075272 2080528.5 177.091034 211057.21875 198.186127 21427.869141 200.826004 16825.039062 205.122284 1422442.125 226.179901 110434.242188 227.104141 227980.046875 233.142807 17915.330078 253.140823 6310226.5 253.195343 38162.421875 292.137238 17774.619141 364.65921 20181.929688 370.324524 18632.779297 378.156372 21239.410156 379.89917 19207.900391 382.625732 20271.189453 457.255798 5454600.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271184 PEPMASS=452.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_dodecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C25H38O6/c1-18(2)24(21-16-14-20(15-17-21)19(3)25(29)30)31-23(28)13-11-9-7-5-4-6-8-10-12-22(26)27/h14-19,24H,4-13H2,1-3H3,(H,26,27)(H,29,30) INCHIAUX=ARPQZKSNWNJXPL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271184 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271184 SCANS=19 51.279861 219748.609375 51.4025 64152.410156 53.039761 72458.976562 55.055092 695810.0625 57.070808 71067.71875 57.17297 60200.441406 67.055069 323778.125 69.070702 595424.0 71.08625 102955.617188 77.039291 135028.5 79.054871 305486.59375 81.070663 598729.6875 83.049751 125688.5625 83.086151 837058.8125 85.065369 156605.09375 91.054733 3130634.25 91.060417 144161.03125 92.551628 378660.125 93.070396 696683.5625 95.049507 72569.03125 95.086029 378126.875 97.065437 548520.125 97.101624 198536.0 101.06012 97945.453125 103.054749 203525.265625 104.062447 153445.875 105.070297 2075261.625 107.049507 22200472.0 107.086098 583396.75 109.101624 317334.65625 111.080757 438048.25 115.054604 369759.34375 115.075462 140390.390625 117.070137 13333463.0 118.078049 549321.8125 119.07692 170704.984375 119.085777 8040075.0 119.094566 174269.90625 121.064941 407760.46875 121.101318 527754.0625 123.116768 239955.703125 125.096092 216538.296875 125.132423 217066.78125 128.062332 103953.90625 129.069809 384010.3125 130.077652 101823.882812 131.085617 3989202.75 133.101242 311173.03125 135.080307 831489.4375 135.117203 399863.8125 143.085526 132262.953125 144.09343 316701.9375 145.064667 552788.0625 145.10202 193351.75 147.080368 1065809.25 149.132507 4136119.75 149.144608 153440.46875 151.075943 193129.28125 157.100662 116836.992188 159.089844 330597.53125 159.116837 54146388.0 159.138275 254885.03125 159.144165 359036.65625 163.046707 553430.5625 163.05336 388905.53125 163.075256 85521320.0 163.103516 556031.125 167.142944 2599179.5 167.157394 112065.890625 177.090927 9188015.0 177.125366 624671.4375 185.153122 270475.125 187.112 295562.21875 195.138107 526613.6875 205.047836 140781.921875 205.070618 280613.375 205.08194 742451.625 205.091232 476383.15625 205.122253 105271200.0 205.154221 654394.375 205.162277 737538.5625 205.184845 150378.796875 213.148148 808344.3125 217.183838 113328.890625 231.158951 22735038.0 231.20607 127078.976562 233.163162 118520.296875 285.655151 97719.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016271185 PEPMASS=373.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_adipic acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C19H26O6/c1-12(2)18(25-17(22)7-5-4-6-16(20)21)15-10-8-14(9-11-15)13(3)19(23)24/h8-13,18H,4-7H2,1-3H3,(H,20,21)(H,23,24) INCHIAUX=HXRZJZZULCDUTK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271185 SCANS=20 50.540161 1356.25 53.747169 1471.640015 56.028419 1759.410034 64.182938 1495.170044 69.10936 1600.420044 71.845207 1470.829956 88.72348 1422.0 91.054901 8019.709961 91.440804 1854.51001 92.54995 8535.219727 93.070343 1679.150024 105.070198 4627.870117 107.04258 2909.949951 107.049522 40314.269531 115.086548 2564.709961 117.070084 28924.119141 119.085953 14845.080078 124.039413 7786.319824 129.102341 2290.969971 131.08551 7119.799805 147.080658 2118.449951 152.847824 1813.829956 159.116837 95741.546875 163.075256 154790.828125 169.047073 381005.65625 169.096222 8343.349609 177.091095 16896.589844 205.122345 100145.5 212.875153 1653.359985 216.425125 1843.369995 227.104324 28270.720703 242.434647 1963.650024 245.115189 3136.139893 328.267334 4111.149902 373.161957 306296.5 388.259796 1998.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016271186 PEPMASS=373.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_adipic acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C19H26O6/c1-12(2)18(25-17(22)7-5-4-6-16(20)21)15-10-8-14(9-11-15)13(3)19(23)24/h8-13,18H,4-7H2,1-3H3,(H,20,21)(H,23,24) INCHIAUX=HXRZJZZULCDUTK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271186 SCANS=21 52.217819 1264.660034 53.78764 1127.150024 67.058693 1648.319946 69.499359 1372.939941 90.977142 4444.819824 91.054703 1833.869995 92.553673 9346.879883 93.287659 1500.949951 107.049637 13934.519531 109.611588 1430.040039 117.070053 9684.849609 119.085983 3417.419922 129.102219 4908.22998 159.116837 32680.25 163.064697 892.789978 163.075287 47921.460938 169.047089 114888.351562 177.091309 4129.620117 187.111557 1471.859985 205.12233 35340.039062 220.814926 1890.140015 227.104858 7974.149902 255.216248 2544.76001 274.04834 1596.550049 373.161987 84522.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016271187 PEPMASS=368.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_adipic acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C19H26O6/c1-12(2)18(25-17(22)7-5-4-6-16(20)21)15-10-8-14(9-11-15)13(3)19(23)24/h8-13,18H,4-7H2,1-3H3,(H,20,21)(H,23,24) INCHIAUX=HXRZJZZULCDUTK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271187 SCANS=22 51.28001 1694.199951 51.50034 1482.280029 54.02824 1522.069946 54.458931 1443.939941 55.018909 1477.949951 55.055161 12789.080078 59.05003 3837.310059 67.675423 1383.459961 70.770477 1712.900024 72.463493 1680.869995 79.05529 2434.409912 81.327621 1975.01001 83.049896 7095.959961 84.629379 1725.48999 86.097313 2915.040039 91.054764 23227.380859 92.549393 6483.350098 101.054832 1561.699951 101.060158 82022.3125 102.699753 1848.930054 105.070198 16076.089844 107.049553 167214.390625 110.221687 1797.780029 111.044212 11033.30957 112.824768 1808.23999 115.054443 2975.97998 117.07016 100776.0625 118.077927 4180.959961 119.085777 63109.089844 121.065247 2089.919922 123.091949 30682.990234 129.054764 230379.265625 129.102509 2791.379883 131.085602 30066.439453 135.080368 6778.580078 138.557571 1778.359985 144.094254 2262.320068 145.064682 4312.240234 147.065186 193669.921875 147.079575 7650.279785 151.076294 2562.290039 159.116852 449264.875 162.127853 4132.259766 163.075287 710938.5 163.111725 2640.060059 164.143417 3760.120117 174.779434 2054.97998 177.090897 71186.617188 187.112411 3404.679932 205.08252 6864.370117 205.09166 5321.959961 205.122284 1014189.5 205.161972 6659.509766 205.173553 2739.399902 220.583771 2337.340088 236.818787 1907.040039 240.456451 2075.620117 246.149124 6212.189941 303.336487 1867.699951 353.565826 1813.609985 368.233063 16359.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016271188 PEPMASS=368.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_adipic acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C19H26O6/c1-12(2)18(25-17(22)7-5-4-6-16(20)21)15-10-8-14(9-11-15)13(3)19(23)24/h8-13,18H,4-7H2,1-3H3,(H,20,21)(H,23,24) INCHIAUX=HXRZJZZULCDUTK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271188 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271188 SCANS=23 51.065201 1891.939941 51.27985 6944.890137 53.039589 2410.050049 55.0527 2922.969971 55.055149 35520.769531 59.049911 7008.490234 60.953209 2034.469971 64.571533 2086.530029 69.183144 2476.350098 77.039322 3609.669922 79.055183 4703.910156 83.049789 30406.810547 84.081528 2678.25 86.09713 2552.449951 91.054787 94791.117188 92.553223 9784.780273 93.069931 3175.689941 101.060158 225703.296875 101.069923 3440.01001 103.054817 5247.950195 104.062424 3001.389893 105.070251 57039.460938 107.049507 655696.8125 107.064491 3997.610107 108.767227 2375.090088 111.044418 84739.90625 114.754044 2594.290039 115.053787 11254.099609 117.070129 385693.78125 118.078003 13596.679688 119.085747 230522.015625 119.094566 5367.109863 121.065132 11859.19043 123.091888 17157.910156 129.054733 392669.4375 129.07019 12344.030273 129.102097 5100.75 130.077774 5252.629883 131.085541 112738.273438 133.100616 4761.430176 135.080582 22912.960938 143.085739 2708.290039 144.093567 6549.439941 145.06456 12530.799805 145.101044 3651.610107 147.06517 801386.0625 147.078491 21779.369141 147.082565 11838.459961 147.08992 5362.370117 149.069244 3287.969971 151.074936 8006.490234 157.101105 3217.449951 159.089737 8719.94043 159.116806 1468540.0 159.137756 6832.279785 159.144165 9371.969727 162.127563 2347.77002 163.046753 14339.709961 163.053314 11173.839844 163.075241 2358988.5 163.0979 12533.25 163.103851 16319.509766 163.111206 5913.439941 164.14386 3505.669922 177.090881 242413.453125 187.111374 5557.149902 205.082108 20797.269531 205.090363 14133.540039 205.122238 3159439.0 205.15416 21126.769531 205.162201 24044.189453 205.173431 7209.640137 205.196259 3713.409912 241.297333 2383.98999 246.148071 5009.899902 368.231323 6778.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016271189 PEPMASS=387.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_pimelic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C20H28O6/c1-13(2)19(26-18(23)8-6-4-5-7-17(21)22)16-11-9-15(10-12-16)14(3)20(24)25/h9-14,19H,4-8H2,1-3H3,(H,21,22)(H,24,25) INCHIAUX=KFWUSPHEEYJMOR-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271189 SCANS=24 51.067261 3325.27002 64.929176 3721.909912 65.452217 3410.600098 66.788887 3279.23999 72.044899 5337.279785 76.352203 3368.139893 91.054657 33365.238281 92.553207 19457.630859 96.792213 5615.589844 97.992813 3729.439941 103.054947 3580.959961 105.070267 22083.089844 107.049507 233995.5625 107.056847 9580.240234 113.923912 3595.22998 115.054359 5606.080078 117.070107 150174.640625 119.085747 73143.546875 121.064972 4842.240234 126.661697 4425.399902 128.107315 29164.689453 129.069565 4598.470215 131.085526 42454.550781 135.080933 6652.299805 137.154099 3934.360107 144.093582 4193.970215 147.080551 10565.580078 156.101669 25094.490234 159.116806 556918.5 162.750198 3976.540039 163.075226 855279.0 163.103622 5493.97998 177.07576 4136.459961 177.090973 91786.1875 183.029266 18557.009766 183.062744 2501498.75 183.089325 9143.94043 183.096725 19282.570312 198.479202 3505.050049 205.101913 9369.669922 205.122208 542407.0 219.072296 6857.149902 227.103958 140514.03125 250.546829 4227.069824 387.177429 2232395.0 387.28067 16283.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016271190 PEPMASS=382.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_pimelic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C20H28O6/c1-13(2)19(26-18(23)8-6-4-5-7-17(21)22)16-11-9-15(10-12-16)14(3)20(24)25/h9-14,19H,4-8H2,1-3H3,(H,21,22)(H,24,25) INCHIAUX=KFWUSPHEEYJMOR-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271190 SCANS=25 51.024109 3943.550049 51.2798 14853.540039 52.006882 2442.790039 53.039619 4006.419922 55.01429 2572.709961 55.05513 32003.349609 58.376518 2566.72998 59.049931 4096.720215 60.553501 3176.340088 64.020317 2490.870117 69.070663 93190.171875 73.065514 13533.330078 77.039207 4482.620117 79.054993 22169.320312 86.097191 4078.97998 89.952393 2814.050049 91.049889 2918.02002 91.054764 190079.34375 92.550453 28994.289062 93.070717 3750.310059 97.065201 49565.640625 98.719727 2982.48999 101.145782 2755.969971 103.054764 13196.650391 104.062683 4828.629883 105.063293 6924.149902 105.070312 116029.710938 107.049522 1179064.625 107.064392 7636.620117 110.752113 3306.120117 115.053932 23948.609375 115.075653 45558.859375 116.062897 3245.469971 117.070152 712964.5 117.122787 3138.929932 118.077873 28537.769531 119.085747 412766.8125 121.065117 27021.519531 125.059647 18149.320312 128.061737 5464.970215 129.069611 22657.869141 130.077637 10803.610352 131.077682 3804.100098 131.085556 199113.453125 133.101227 9200.410156 135.080261 37116.050781 143.070297 574561.75 143.082748 6934.189941 143.087723 6007.930176 144.093445 19807.480469 145.064713 25377.910156 145.101746 10673.849609 147.080292 56971.871094 149.059265 3441.350098 151.075592 15205.860352 157.101273 9304.580078 159.081223 10981.070312 159.089767 17883.060547 159.095001 16794.099609 159.116821 2857112.0 159.138443 12383.120117 159.14418 21274.949219 160.124741 7083.040039 161.08078 1129890.75 163.022522 7004.810059 163.0466 29135.630859 163.053207 24163.970703 163.075241 4444968.5 163.103592 29753.710938 163.112198 11280.320312 167.158096 3443.790039 177.090942 466317.65625 177.10733 7782.220215 187.111603 11984.480469 204.101395 4794.620117 205.04808 6798.580078 205.08194 45198.230469 205.09079 25370.060547 205.122238 6676906.5 205.154205 43074.308594 205.16217 50594.371094 205.1745 16506.490234 205.184143 6996.689941 212.199295 3716.77002 362.744781 3453.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016271191 PEPMASS=373.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C)C(=O)O INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-16(20)10-5-12(3)18(21)22)15-8-6-14(7-9-15)13(4)19(23)24/h6-9,11-13,17H,5,10H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=QUHATKVNOKQRRD-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271191 SCANS=26 50.540161 1356.25 53.747169 1471.640015 56.028419 1759.410034 64.182938 1495.170044 69.10936 1600.420044 71.845207 1470.829956 88.72348 1422.0 91.054901 8019.709961 91.440804 1854.51001 92.54995 8535.219727 93.070343 1679.150024 105.070198 4627.870117 107.04258 2909.949951 107.049522 40314.269531 115.086548 2564.709961 117.070084 28924.119141 119.085953 14845.080078 124.039413 7786.319824 129.102341 2290.969971 131.08551 7119.799805 147.080658 2118.449951 152.847824 1813.829956 159.116837 95741.546875 163.075256 154790.828125 169.047073 381005.65625 169.096222 8343.349609 177.091095 16896.589844 205.122345 100145.5 212.875153 1653.359985 216.425125 1843.369995 227.104324 28270.720703 242.434647 1963.650024 245.115189 3136.139893 328.267334 4111.149902 373.161957 306296.5 388.259796 1998.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016271192 PEPMASS=373.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C)C(=O)O INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-16(20)10-5-12(3)18(21)22)15-8-6-14(7-9-15)13(4)19(23)24/h6-9,11-13,17H,5,10H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=QUHATKVNOKQRRD-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271192 SCANS=27 52.217819 1264.660034 53.78764 1127.150024 67.058693 1648.319946 69.499359 1372.939941 90.977142 4444.819824 91.054703 1833.869995 92.553673 9346.879883 93.287659 1500.949951 107.049637 13934.519531 109.611588 1430.040039 117.070053 9684.849609 119.085983 3417.419922 129.102219 4908.22998 159.116837 32680.25 163.064697 892.789978 163.075287 47921.460938 169.047089 114888.351562 177.091309 4129.620117 187.111557 1471.859985 205.12233 35340.039062 220.814926 1890.140015 227.104858 7974.149902 255.216248 2544.76001 274.04834 1596.550049 373.161987 84522.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016271193 PEPMASS=368.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C)C(=O)O INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-16(20)10-5-12(3)18(21)22)15-8-6-14(7-9-15)13(4)19(23)24/h6-9,11-13,17H,5,10H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=QUHATKVNOKQRRD-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271193 SCANS=28 51.28001 1694.199951 51.50034 1482.280029 54.02824 1522.069946 54.458931 1443.939941 55.018909 1477.949951 55.055161 12789.080078 59.05003 3837.310059 67.675423 1383.459961 70.770477 1712.900024 72.463493 1680.869995 79.05529 2434.409912 81.327621 1975.01001 83.049896 7095.959961 84.629379 1725.48999 86.097313 2915.040039 91.054764 23227.380859 92.549393 6483.350098 101.054832 1561.699951 101.060158 82022.3125 102.699753 1848.930054 105.070198 16076.089844 107.049553 167214.390625 110.221687 1797.780029 111.044212 11033.30957 112.824768 1808.23999 115.054443 2975.97998 117.07016 100776.0625 118.077927 4180.959961 119.085777 63109.089844 121.065247 2089.919922 123.091949 30682.990234 129.054764 230379.265625 129.102509 2791.379883 131.085602 30066.439453 135.080368 6778.580078 138.557571 1778.359985 144.094254 2262.320068 145.064682 4312.240234 147.065186 193669.921875 147.079575 7650.279785 151.076294 2562.290039 159.116852 449264.875 162.127853 4132.259766 163.075287 710938.5 163.111725 2640.060059 164.143417 3760.120117 174.779434 2054.97998 177.090897 71186.617188 187.112411 3404.679932 205.08252 6864.370117 205.09166 5321.959961 205.122284 1014189.5 205.161972 6659.509766 205.173553 2739.399902 220.583771 2337.340088 236.818787 1907.040039 240.456451 2075.620117 246.149124 6212.189941 303.336487 1867.699951 353.565826 1813.609985 368.233063 16359.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016271194 PEPMASS=368.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C)C(=O)O INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-16(20)10-5-12(3)18(21)22)15-8-6-14(7-9-15)13(4)19(23)24/h6-9,11-13,17H,5,10H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=QUHATKVNOKQRRD-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271194 SCANS=29 51.065201 1891.939941 51.27985 6944.890137 53.039589 2410.050049 55.0527 2922.969971 55.055149 35520.769531 59.049911 7008.490234 60.953209 2034.469971 64.571533 2086.530029 69.183144 2476.350098 77.039322 3609.669922 79.055183 4703.910156 83.049789 30406.810547 84.081528 2678.25 86.09713 2552.449951 91.054787 94791.117188 92.553223 9784.780273 93.069931 3175.689941 101.060158 225703.296875 101.069923 3440.01001 103.054817 5247.950195 104.062424 3001.389893 105.070251 57039.460938 107.049507 655696.8125 107.064491 3997.610107 108.767227 2375.090088 111.044418 84739.90625 114.754044 2594.290039 115.053787 11254.099609 117.070129 385693.78125 118.078003 13596.679688 119.085747 230522.015625 119.094566 5367.109863 121.065132 11859.19043 123.091888 17157.910156 129.054733 392669.4375 129.07019 12344.030273 129.102097 5100.75 130.077774 5252.629883 131.085541 112738.273438 133.100616 4761.430176 135.080582 22912.960938 143.085739 2708.290039 144.093567 6549.439941 145.06456 12530.799805 145.101044 3651.610107 147.06517 801386.0625 147.078491 21779.369141 147.082565 11838.459961 147.08992 5362.370117 149.069244 3287.969971 151.074936 8006.490234 157.101105 3217.449951 159.089737 8719.94043 159.116806 1468540.0 159.137756 6832.279785 159.144165 9371.969727 162.127563 2347.77002 163.046753 14339.709961 163.053314 11173.839844 163.075241 2358988.5 163.0979 12533.25 163.103851 16319.509766 163.111206 5913.439941 164.14386 3505.669922 177.090881 242413.453125 187.111374 5557.149902 205.082108 20797.269531 205.090363 14133.540039 205.122238 3159439.0 205.15416 21126.769531 205.162201 24044.189453 205.173431 7209.640137 205.196259 3713.409912 241.297333 2383.98999 246.148071 5009.899902 368.231323 6778.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016271195 PEPMASS=373.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)O)C(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-19(24)12(3)5-10-16(20)21)15-8-6-14(7-9-15)13(4)18(22)23/h6-9,11-13,17H,5,10H2,1-4H3,(H,20,21)(H,22,23) INCHIAUX=ABCSVWGZAXOHIM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271195 SCANS=30 50.540161 1356.25 53.747169 1471.640015 56.028419 1759.410034 64.182938 1495.170044 69.10936 1600.420044 71.845207 1470.829956 88.72348 1422.0 91.054901 8019.709961 91.440804 1854.51001 92.54995 8535.219727 93.070343 1679.150024 105.070198 4627.870117 107.04258 2909.949951 107.049522 40314.269531 115.086548 2564.709961 117.070084 28924.119141 119.085953 14845.080078 124.039413 7786.319824 129.102341 2290.969971 131.08551 7119.799805 147.080658 2118.449951 152.847824 1813.829956 159.116837 95741.546875 163.075256 154790.828125 169.047073 381005.65625 169.096222 8343.349609 177.091095 16896.589844 205.122345 100145.5 212.875153 1653.359985 216.425125 1843.369995 227.104324 28270.720703 242.434647 1963.650024 245.115189 3136.139893 328.267334 4111.149902 373.161957 306296.5 388.259796 1998.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016271196 PEPMASS=373.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)O)C(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-19(24)12(3)5-10-16(20)21)15-8-6-14(7-9-15)13(4)18(22)23/h6-9,11-13,17H,5,10H2,1-4H3,(H,20,21)(H,22,23) INCHIAUX=ABCSVWGZAXOHIM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271196 SCANS=31 52.217819 1264.660034 53.78764 1127.150024 67.058693 1648.319946 69.499359 1372.939941 90.977142 4444.819824 91.054703 1833.869995 92.553673 9346.879883 93.287659 1500.949951 107.049637 13934.519531 109.611588 1430.040039 117.070053 9684.849609 119.085983 3417.419922 129.102219 4908.22998 159.116837 32680.25 163.064697 892.789978 163.075287 47921.460938 169.047089 114888.351562 177.091309 4129.620117 187.111557 1471.859985 205.12233 35340.039062 220.814926 1890.140015 227.104858 7974.149902 255.216248 2544.76001 274.04834 1596.550049 373.161987 84522.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016271197 PEPMASS=368.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)O)C(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-19(24)12(3)5-10-16(20)21)15-8-6-14(7-9-15)13(4)18(22)23/h6-9,11-13,17H,5,10H2,1-4H3,(H,20,21)(H,22,23) INCHIAUX=ABCSVWGZAXOHIM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271197 SCANS=32 51.28001 1694.199951 51.50034 1482.280029 54.02824 1522.069946 54.458931 1443.939941 55.018909 1477.949951 55.055161 12789.080078 59.05003 3837.310059 67.675423 1383.459961 70.770477 1712.900024 72.463493 1680.869995 79.05529 2434.409912 81.327621 1975.01001 83.049896 7095.959961 84.629379 1725.48999 86.097313 2915.040039 91.054764 23227.380859 92.549393 6483.350098 101.054832 1561.699951 101.060158 82022.3125 102.699753 1848.930054 105.070198 16076.089844 107.049553 167214.390625 110.221687 1797.780029 111.044212 11033.30957 112.824768 1808.23999 115.054443 2975.97998 117.07016 100776.0625 118.077927 4180.959961 119.085777 63109.089844 121.065247 2089.919922 123.091949 30682.990234 129.054764 230379.265625 129.102509 2791.379883 131.085602 30066.439453 135.080368 6778.580078 138.557571 1778.359985 144.094254 2262.320068 145.064682 4312.240234 147.065186 193669.921875 147.079575 7650.279785 151.076294 2562.290039 159.116852 449264.875 162.127853 4132.259766 163.075287 710938.5 163.111725 2640.060059 164.143417 3760.120117 174.779434 2054.97998 177.090897 71186.617188 187.112411 3404.679932 205.08252 6864.370117 205.09166 5321.959961 205.122284 1014189.5 205.161972 6659.509766 205.173553 2739.399902 220.583771 2337.340088 236.818787 1907.040039 240.456451 2075.620117 246.149124 6212.189941 303.336487 1867.699951 353.565826 1813.609985 368.233063 16359.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016271198 PEPMASS=368.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)O)C(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-19(24)12(3)5-10-16(20)21)15-8-6-14(7-9-15)13(4)18(22)23/h6-9,11-13,17H,5,10H2,1-4H3,(H,20,21)(H,22,23) INCHIAUX=ABCSVWGZAXOHIM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271198 SCANS=33 51.065201 1891.939941 51.27985 6944.890137 53.039589 2410.050049 55.0527 2922.969971 55.055149 35520.769531 59.049911 7008.490234 60.953209 2034.469971 64.571533 2086.530029 69.183144 2476.350098 77.039322 3609.669922 79.055183 4703.910156 83.049789 30406.810547 84.081528 2678.25 86.09713 2552.449951 91.054787 94791.117188 92.553223 9784.780273 93.069931 3175.689941 101.060158 225703.296875 101.069923 3440.01001 103.054817 5247.950195 104.062424 3001.389893 105.070251 57039.460938 107.049507 655696.8125 107.064491 3997.610107 108.767227 2375.090088 111.044418 84739.90625 114.754044 2594.290039 115.053787 11254.099609 117.070129 385693.78125 118.078003 13596.679688 119.085747 230522.015625 119.094566 5367.109863 121.065132 11859.19043 123.091888 17157.910156 129.054733 392669.4375 129.07019 12344.030273 129.102097 5100.75 130.077774 5252.629883 131.085541 112738.273438 133.100616 4761.430176 135.080582 22912.960938 143.085739 2708.290039 144.093567 6549.439941 145.06456 12530.799805 145.101044 3651.610107 147.06517 801386.0625 147.078491 21779.369141 147.082565 11838.459961 147.08992 5362.370117 149.069244 3287.969971 151.074936 8006.490234 157.101105 3217.449951 159.089737 8719.94043 159.116806 1468540.0 159.137756 6832.279785 159.144165 9371.969727 162.127563 2347.77002 163.046753 14339.709961 163.053314 11173.839844 163.075241 2358988.5 163.0979 12533.25 163.103851 16319.509766 163.111206 5913.439941 164.14386 3505.669922 177.090881 242413.453125 187.111374 5557.149902 205.082108 20797.269531 205.090363 14133.540039 205.122238 3159439.0 205.15416 21126.769531 205.162201 24044.189453 205.173431 7209.640137 205.196259 3713.409912 241.297333 2383.98999 246.148071 5009.899902 368.231323 6778.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016271199 PEPMASS=234.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1,11-undecanedicarboxylic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCC(O)=O)O INCHI=InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) INCHIAUX=LWBHHRRTOZQPDM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271199 SCANS=34 54.285599 1329.839966 55.05526 4845.100098 57.03437 3021.5 57.07082 4225.189941 57.390121 1184.5 58.643311 1205.75 67.055069 9961.719727 69.070717 50817.910156 71.049881 6407.060059 71.086319 2284.73999 73.029747 1755.670044 73.065399 1805.959961 76.932854 1360.310059 79.054993 14364.900391 81.070587 17853.769531 83.049789 7164.560059 83.086197 16218.530273 85.065247 3630.639893 87.080818 2351.320068 91.05452 2524.939941 91.277657 1314.329956 92.552109 2567.649902 93.070473 29597.029297 95.086121 25496.759766 97.065331 38719.988281 98.048126 1270.530029 99.080917 1839.699951 101.060043 5856.779785 107.085953 40553.789062 109.101646 16965.830078 110.720131 1361.560059 111.080887 17090.039062 111.117264 23969.070312 115.0756 8287.549805 119.085747 3756.709961 121.101433 17942.080078 125.132553 2080.530029 129.091537 1645.069946 129.220261 1448.079956 133.101334 1655.949951 135.116913 241607.6875 137.095642 1966.290039 145.101181 14182.80957 148.401886 1409.569946 153.127441 204313.546875 161.132584 2181.27002 163.097916 2317.780029 163.11171 33444.988281 171.137772 13020.19043 181.12204 24681.320312 199.132767 35594.761719 217.087494 2155.320068 217.143433 710346.4375 217.176712 3132.23999 217.18692 5148.220215 219.148346 2024.25 231.176849 1464.900024 234.185852 1621.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016271200 PEPMASS=231.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=dodecanedioic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271200 SCANS=35 54.672779 1105.329956 55.05513 11713.530273 57.034309 1802.079956 57.070641 4300.430176 67.055061 12167.80957 69.001373 1235.01001 69.070663 26242.949219 71.049713 5205.220215 71.086121 3533.439941 73.065376 2525.439941 74.385193 1263.040039 75.18679 1204.209961 76.774841 1408.310059 79.055054 7213.22998 79.05867 1162.52002 81.070587 25482.490234 83.04966 4034.0 83.086189 42598.300781 85.065292 5168.439941 85.101677 1317.819946 91.054832 4567.200195 92.551949 3192.280029 93.07045 31459.560547 95.080849 1416.920044 95.086166 15347.709961 97.065353 20801.949219 97.101891 11107.049805 99.080917 2744.120117 101.060173 3350.040039 101.096588 2385.800049 105.070183 2538.409912 107.085869 26956.380859 109.101479 14329.240234 111.080841 23557.740234 115.075523 5743.310059 117.069962 3120.419922 121.10141 21652.460938 123.116814 5418.580078 125.096268 7988.939941 125.132332 6057.790039 127.074944 1664.02002 129.091583 2546.399902 129.102127 2525.830078 131.085663 4538.790039 133.101318 4299.899902 135.116592 10857.299805 143.106277 1775.810059 149.132507 156096.515625 158.153549 3648.320068 159.116913 23417.679688 167.143005 73912.671875 167.157654 2172.189941 177.127319 16463.380859 185.153534 4355.169922 195.138031 14817.400391 213.148651 5708.459961 213.167877 2519.709961 230.940613 6194.220215 231.134857 2843.47998 231.158905 122589.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016271201 PEPMASS=248.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271201 SCANS=36 53.531872 1004.150024 55.054951 4397.629883 55.741459 1396.680054 57.03442 1676.349976 57.07056 1979.72998 59.20433 1323.609985 67.055077 7245.939941 69.070702 12930.339844 71.049957 2040.609985 71.086113 3581.090088 72.001427 1235.699951 73.065498 1425.420044 74.539513 1128.209961 79.054573 2361.949951 81.070488 12565.80957 83.0495 1673.650024 83.086189 21209.410156 85.065323 3554.899902 91.054527 2408.030029 91.683418 1239.290039 92.551003 8490.580078 93.070427 15233.290039 95.086258 11300.679688 97.065353 12959.919922 97.1017 5679.089844 99.08091 2102.01001 101.059982 2631.340088 101.745621 1410.660034 105.070427 1985.430054 106.912712 1391.579956 107.085999 16035.519531 109.101479 8629.549805 111.080803 12719.919922 114.740334 1227.530029 115.075363 3839.459961 117.070068 1841.119995 121.101402 12077.769531 123.116837 4823.419922 124.087349 1663.579956 125.096367 5195.209961 125.132553 4237.060059 129.09108 3751.389893 131.085678 2755.060059 133.101288 4490.549805 135.116653 8251.889648 149.132553 116428.53125 150.610977 1331.900024 159.116806 21247.119141 167.128387 2594.469971 167.142975 65901.59375 167.157608 1511.170044 168.853882 1227.890015 175.111908 1825.910034 177.127304 14249.959961 180.209412 1474.589966 185.153152 6252.209961 195.137894 12681.169922 203.154449 6868.790039 213.148438 11555.509766 231.158997 293991.34375 237.663788 1343.050049 248.164688 6415.629883 248.211487 2730.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016271202 PEPMASS=245.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=mesaconic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCC(O)=O)O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271202 SCANS=37 51.997841 1099.040039 54.73975 1177.040039 55.055031 4758.830078 57.070621 2623.73999 60.26368 961.159973 62.09782 1135.0 65.22039 1216.25 67.054863 3333.060059 69.07077 7601.790039 71.086052 1257.300049 79.05468 4423.370117 81.070663 8496.570312 83.086258 12831.769531 85.065407 2037.73999 88.006477 1296.880005 92.552803 2261.389893 93.070557 7438.640137 93.07547 1300.75 95.086029 9631.75 97.065407 6510.22998 97.101669 10712.400391 98.18811 1128.900024 101.060333 1249.949951 102.427742 1121.900024 107.085831 14227.320312 109.101578 4245.540039 111.080681 5973.200195 115.075844 2707.52002 121.101418 8895.769531 123.116753 1822.459961 125.096786 6610.379883 129.091019 3022.439941 131.085403 3292.790039 135.116623 3019.840088 139.111725 2849.909912 141.125153 1257.849976 149.13208 2547.580078 153.090927 1311.459961 163.148071 34084.601562 173.13266 12762.400391 181.15863 16443.439453 191.142395 1926.089966 209.153915 4326.509766 227.163345 1930.98999 227.183792 2700.01001 245.17424 28926.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271203 PEPMASS=245.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=mesaconic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCC(O)=O)O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271203 SCANS=38 55.055038 3053.48999 67.05481 1475.390015 69.070572 5317.990234 79.054916 1769.119995 81.07045 7841.009766 83.086273 6219.919922 92.552788 3663.090088 93.070343 3059.530029 95.086273 6302.629883 97.065147 3738.23999 97.10183 5932.140137 107.085732 5918.459961 109.101349 1892.819946 111.080643 3104.100098 115.075592 1420.180054 121.101433 4916.75 125.096031 4106.25 131.085373 2125.77002 149.13353 1860.609985 163.119766 1358.359985 163.148163 21844.5 173.132034 6575.640137 181.158722 10824.139648 191.14299 1533.050049 194.47757 1537.709961 209.154602 1904.27002 245.174561 16275.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016271204 PEPMASS=220.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=sebacic-acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(O)=O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271204 SCANS=39 51.102219 1246.969971 55.055099 7260.25 57.034328 1183.599976 61.317921 1339.540039 67.054863 4973.600098 68.082237 1215.400024 69.067337 1755.670044 69.070686 22204.060547 79.055008 6645.879883 81.070557 20790.210938 83.049637 5366.419922 83.054298 1351.160034 92.551483 2989.550049 93.070473 21903.140625 93.166946 1469.849976 95.086113 14759.540039 97.065353 14633.320312 97.101768 23101.929688 101.060349 1415.939941 107.08577 6061.779785 111.117264 14379.870117 117.170174 1271.819946 119.085876 2137.030029 121.092407 2595.929932 121.10141 84196.640625 121.10791 1062.880005 131.085632 5497.850098 139.111755 155469.375 139.120026 2154.909912 149.096146 14620.589844 157.122223 9970.990234 163.18399 1382.130005 167.106491 8843.370117 185.116989 26776.539062 203.127716 470511.53125 203.165741 2220.48999 205.131927 2198.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016271205 PEPMASS=206.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=azelic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCC(O)=O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271205 SCANS=40 55.053219 1089.01001 55.05513 12019.839844 65.89872 1047.939941 67.054962 2743.850098 69.034187 3125.25 69.070534 2000.709961 79.054733 2881.48999 81.070473 4899.370117 83.049828 2112.330078 83.086212 17204.900391 87.111961 1155.75 92.553589 6032.27002 97.101662 60221.128906 97.108093 2321.840088 100.855003 1220.01001 103.761337 1312.26001 105.069893 2138.530029 107.085953 14865.950195 125.09626 102294.453125 125.103653 1187.969971 135.080765 8116.709961 143.106827 12543.299805 153.09079 10207.179688 154.774582 1239.189941 161.107056 2972.780029 161.132507 4477.870117 171.101181 22428.890625 189.112091 319618.53125 211.453903 1319.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016271206 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurocholic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-FBJWDKEHSA-N PUBMED=TCA_GLUCO_DMF.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271206 SCANS=41 51.360401 22771.339844 51.362942 209092.21875 55.018761 17735.759766 55.055191 65631.546875 67.055206 71447.273438 69.070869 26445.919922 74.689987 12922.299805 79.054893 79762.953125 81.06636 17078.330078 81.070633 198370.765625 82.186813 11629.540039 83.049957 20680.699219 83.086166 60606.699219 85.065666 69653.84375 91.054939 129384.65625 92.549843 21578.710938 92.554733 13838.280273 93.070488 180410.90625 95.08606 224552.28125 97.101601 20537.550781 105.070374 339665.28125 107.085991 320434.96875 108.011803 175255.859375 109.065086 18127.029297 109.101639 201949.015625 111.080841 31640.619141 117.070198 103357.953125 119.085854 398876.8125 121.065247 12249.290039 121.101433 226100.265625 123.080658 105437.5 123.117142 67543.15625 125.096672 33720.039062 126.022179 2785955.0 128.06218 20260.710938 129.070145 80694.25 130.077698 15445.009766 131.085648 312000.25 133.091476 22161.699219 133.101334 350685.15625 135.08046 39530.019531 135.116882 171444.578125 137.096191 45935.710938 141.06987 18677.060547 142.077637 55793.238281 143.08548 291459.9375 144.092972 29155.289062 145.101334 520526.5625 145.11319 13502.490234 147.080475 15810.459961 147.116837 322159.96875 149.096497 68773.65625 149.132797 58702.460938 151.111816 19590.699219 155.08522 128493.921875 156.093506 39449.46875 157.088226 28763.230469 157.101257 645795.4375 159.080887 20191.730469 159.103607 25880.230469 159.116867 657120.6875 161.096207 40400.070312 161.132568 260315.5 163.111877 41611.699219 163.148544 28288.830078 164.037735 48896.160156 167.085678 31523.689453 169.101089 274742.96875 170.109512 49283.808594 171.116867 410500.9375 173.096848 20048.320312 173.132538 217996.6875 175.112381 93814.171875 175.147873 124457.453125 177.12767 53844.191406 179.08519 31789.830078 180.033218 20333.380859 181.101273 76125.898438 182.109283 25047.949219 183.116882 449251.90625 184.124344 14854.860352 185.096375 157028.28125 185.132477 487782.3125 187.112396 87519.578125 187.148254 161931.078125 189.127014 71373.117188 189.163742 64367.78125 191.143097 44398.699219 192.068695 15570.839844 194.04808 22479.460938 194.109024 71877.578125 195.11644 93364.65625 196.124268 60595.449219 197.132614 214296.0625 198.139618 26453.839844 199.111038 23240.599609 199.148148 684839.3125 199.166946 19108.320312 201.126892 20361.519531 201.163895 160385.484375 203.143524 49136.511719 203.179794 23096.519531 206.049057 16256.820312 207.117142 39348.800781 208.063812 785852.625 209.132492 1189559.25 210.139435 32018.990234 211.147949 343433.1875 212.153656 13538.349609 213.128464 24688.400391 213.147308 10657.429688 213.163666 669930.75 214.166901 15627.169922 215.143982 53176.171875 215.179382 113102.179688 217.158234 34640.089844 221.13237 39909.589844 222.079681 34081.328125 223.148163 195929.671875 225.163681 240537.71875 227.123642 18480.349609 227.143127 1014249.625 227.178574 480378.15625 229.158737 176292.15625 231.174393 53905.148438 234.079865 43522.660156 235.148163 57917.5 236.09523 17222.240234 237.163895 149201.75 239.179123 157277.71875 241.15889 169468.328125 241.194885 295295.46875 243.174301 140114.578125 245.191528 16776.310547 248.095078 98756.617188 249.164108 49778.238281 251.179703 63964.0 253.160172 16281.860352 253.19545 77950.789062 254.203979 39660.640625 255.174469 106033.226562 255.210007 21397.970703 260.094604 56209.328125 262.111084 54185.710938 263.179138 86827.84375 265.195953 46688.039062 267.17514 40498.980469 274.110687 46618.570312 276.126953 15424.450195 277.19519 84348.6875 279.210999 46097.601562 281.189728 36070.679688 281.227234 42477.078125 283.208374 20906.300781 283.242889 36438.058594 288.125549 35442.109375 291.211884 28442.519531 293.22583 126748.523438 295.205627 133513.921875 295.242157 201251.640625 300.125397 33650.621094 302.14267 16568.070312 309.223328 27122.529297 309.256592 137986.859375 314.142395 26584.630859 319.212585 20162.5 319.241943 1349983.625 320.246765 27624.800781 328.157135 30120.580078 337.252441 3004789.75 338.255127 87381.289062 342.174744 19164.060547 352.157257 99307.828125 354.173431 62434.160156 355.263245 52793.269531 366.172668 34634.820312 368.188629 63650.539062 380.189056 31295.259766 382.204895 24499.529297 408.220001 23987.769531 420.222473 59263.519531 444.256836 20546.800781 462.267181 4013037.0 463.270081 202859.390625 480.275635 106033.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016271207 PEPMASS=220.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Sebacic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(O)=O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271207 SCANS=42 55.05513 3283.389893 57.07074 1884.579956 62.078979 1090.650024 67.054817 3298.550049 69.067291 1463.98999 69.070663 12709.80957 79.05481 3699.76001 81.070602 15427.740234 83.049667 4007.610107 92.550056 2120.52002 92.554947 1815.390015 93.070503 13197.25 95.086151 8040.149902 95.935379 1153.780029 97.065292 9775.629883 97.101738 13711.25 101.060211 2103.5 105.07003 1266.880005 107.085922 3399.550049 111.11718 10596.549805 115.379753 1186.25 119.272346 1343.180054 121.101517 49956.621094 121.110611 1672.910034 131.085892 2959.169922 138.712708 1263.890015 139.111755 97997.742188 149.096115 10225.509766 157.12233 5754.149902 167.107071 7023.259766 185.117386 16613.580078 203.127792 289566.21875 237.315567 1459.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016271208 PEPMASS=217.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Undecanedioic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCC(O)=O INCHI=InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) INCHIAUX=LWBHHRRTOZQPDM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271208 SCANS=43 52.955681 1016.390015 55.055019 4939.859863 57.034279 1913.77002 57.07077 2385.540039 64.428574 1019.5 67.054893 4686.189941 69.07074 25589.169922 71.049782 2977.23999 73.06546 1254.5 79.054993 6518.140137 81.07061 9214.30957 83.049858 2983.669922 83.086121 8021.799805 85.065163 2226.310059 91.054497 1791.780029 92.549606 1629.27002 92.554543 1748.219971 93.070396 14925.769531 95.086082 12247.570312 97.06041 1352.310059 97.065407 16014.05957 101.060158 1745.349976 107.085953 18393.759766 109.101624 7250.850098 111.080833 5296.040039 111.117104 9103.540039 115.075592 1869.800049 116.312599 1240.219971 119.085854 1946.949951 121.101288 7061.290039 129.091614 1290.339966 129.128387 1291.040039 135.106232 2708.679932 135.116913 76159.492188 135.125626 1625.160034 145.101501 5569.339844 153.127457 45852.878906 154.229523 1232.76001 155.070908 1797.329956 158.969849 1231.640015 163.111908 7825.660156 171.138168 2263.73999 181.122604 5539.350098 199.132568 1604.26001 207.359375 1148.369995 210.81987 1319.150024 217.122177 2118.159912 217.143448 54071.699219 221.923843 1278.23999 238.892059 1248.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016271209 PEPMASS=234.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Undecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCC(O)=O INCHI=InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) INCHIAUX=LWBHHRRTOZQPDM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271209 SCANS=44 55.05489 1217.719971 57.034431 1975.640015 57.07066 1139.01001 59.61319 1274.97998 59.93705 1179.22998 63.795219 1141.900024 67.054962 4414.370117 69.070686 19984.919922 71.049797 1422.790039 73.522331 1126.180054 75.664223 1184.339966 79.054741 5775.97998 79.059013 1238.310059 81.070473 9747.75 83.049606 2359.48999 83.086304 7810.069824 85.065498 1526.680054 92.553528 2239.580078 93.070534 11894.929688 95.086113 12109.110352 97.060387 1596.189941 97.065407 17227.810547 101.05999 1592.569946 104.172203 1223.459961 104.794296 1417.0 107.08593 14246.94043 109.101784 7217.240234 111.080971 6181.600098 111.117241 7278.77002 115.075798 2443.919922 119.396919 1474.670044 121.101517 7124.560059 129.126923 1288.089966 135.116913 90748.773438 135.124969 1237.329956 135.127838 1343.98999 145.101181 5723.0 153.127457 78125.046875 161.131653 2138.449951 163.111649 15798.419922 165.790833 1494.839966 171.137909 3227.909912 176.304337 1195.52002 181.122253 10018.379883 189.138687 2652.560059 197.460648 1249.410034 199.132462 12218.379883 217.143417 270550.28125 233.761703 1279.72998 234.185394 2845.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016271210 PEPMASS=231.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271210 SCANS=45 53.348782 1062.030029 55.05518 13774.0 57.034302 2497.560059 57.070831 7574.660156 57.07291 1215.73999 62.185631 1092.609985 63.08408 1198.170044 67.05513 13221.780273 69.070679 42092.511719 71.049637 5240.439941 71.086166 4191.02002 73.065437 1548.969971 79.054848 8704.509766 80.612747 1197.930054 81.070557 31422.439453 83.049957 6409.220215 83.086166 52804.570312 83.091217 1937.02002 85.065437 7114.990234 85.101448 1953.380005 89.097107 1415.939941 91.054619 3873.709961 92.553368 5352.859863 93.070488 38239.929688 95.049454 2751.870117 95.086082 22038.949219 97.059517 1955.290039 97.065338 32587.550781 97.101784 12377.799805 99.080688 4442.640137 101.060043 5328.060059 101.096992 1528.569946 105.069977 2145.199951 105.391518 1346.300049 107.085938 40663.628906 109.064796 1654.170044 109.101593 17493.369141 111.073792 2366.949951 111.080818 26651.529297 113.096138 1502.5 115.075722 6190.419922 117.069962 4371.120117 121.101341 22322.029297 123.117218 6744.830078 125.096443 11124.990234 125.132507 6233.97998 129.091278 6591.779785 129.100204 1594.050049 129.606766 1220.410034 130.053146 1318.969971 131.085342 7445.080078 133.101303 6592.720215 135.11673 18682.460938 149.132538 173932.9375 159.116806 34486.449219 167.14299 90550.1875 177.127365 19952.169922 185.153336 4858.209961 195.138031 15171.769531 213.148514 8193.709961 230.940643 8434.200195 231.158966 130151.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016271211 PEPMASS=248.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271211 SCANS=46 51.573639 1080.910034 53.224541 1100.670044 54.818329 1138.189941 55.018848 1503.26001 55.055012 6314.319824 57.070648 1914.75 61.03125 1179.280029 66.155907 1386.300049 67.054871 5535.169922 69.067307 1712.780029 69.070671 19652.199219 71.04966 3438.48999 71.08606 2078.51001 74.735748 1486.420044 79.054878 4707.720215 79.695068 1394.839966 80.470787 1172.150024 81.070572 17666.509766 83.04953 2581.550049 83.081573 1841.109985 83.086166 28244.029297 85.065063 3161.070068 85.101799 2015.319946 91.05468 2142.550049 92.553238 3179.580078 93.070457 21542.910156 95.086098 11605.620117 96.59845 1309.689941 97.060539 1576.800049 97.065392 18780.400391 97.101593 6916.5 99.080704 2196.530029 101.060303 2406.27002 107.085968 21552.220703 109.1017 10100.25 111.080681 15870.990234 115.075699 5119.910156 117.070213 2474.340088 121.101387 14594.099609 123.116524 4482.27002 125.096817 6674.22998 125.132858 6476.549805 129.091125 5320.0 131.085449 3873.659912 133.101135 6072.390137 135.116852 10920.370117 143.107666 1567.890015 147.11702 1469.390015 149.120163 3552.659912 149.132553 133800.28125 159.11673 25569.730469 167.128357 1808.23999 167.143021 88305.398438 167.157883 2079.639893 167.791473 1350.140015 175.111221 1360.410034 177.127365 17464.849609 185.153931 8017.379883 195.137878 14360.580078 203.153427 6613.160156 213.148071 15178.44043 231.158951 393004.46875 231.206558 1895.650024 233.161392 2023.0 235.91539 1369.859985 248.163986 4933.839844 248.212158 3551.98999 257.67038 1448.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016271212 PEPMASS=245.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271212 SCANS=47 55.055191 12128.549805 55.446739 1000.599976 55.995419 1219.900024 57.07058 5471.669922 57.46273 946.48999 67.055161 7433.529785 69.070763 12194.290039 71.007133 1221.109985 71.049873 2202.129883 71.086166 3659.47998 73.065483 1632.51001 76.360626 1275.579956 79.054962 7244.810059 81.070618 18900.5 81.760971 1290.640015 83.049721 2894.860107 83.086197 24794.759766 85.065224 2834.23999 85.101624 2772.209961 91.054817 1972.900024 92.55246 4717.629883 93.070534 13483.040039 95.086182 22921.849609 97.065399 13058.299805 97.09584 1446.819946 97.10173 20422.080078 99.081047 1417.040039 101.06002 2098.110107 103.976761 1276.079956 105.070374 2304.399902 107.086014 25950.029297 109.065277 1509.27002 109.101799 7112.459961 111.080856 10296.849609 111.11731 2494.530029 112.376137 1248.439941 115.075523 3177.620117 115.111969 1579.459961 117.327812 1258.959961 121.101547 20145.369141 123.117043 4414.540039 125.096497 11645.259766 129.090912 3014.580078 131.085663 10819.419922 135.116776 5832.5 137.132217 1685.359985 139.111786 5376.0 139.148148 2337.129883 143.107178 2714.26001 145.101273 2697.139893 147.11673 2563.439941 149.132553 5711.910156 163.148132 71022.726562 163.161942 2714.149902 173.132553 29355.359375 181.158707 34885.140625 191.142929 5912.120117 199.169449 2536.459961 209.153442 6276.259766 210.768936 1460.98999 227.164169 3323.899902 245.174789 62048.050781 245.200394 2739.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016271213 PEPMASS=245.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271213 SCANS=48 51.087879 1036.099976 53.727341 1129.839966 54.172699 940.719971 55.054951 1293.310059 67.054817 1077.869995 73.765671 979.840027 81.070648 2503.800049 83.086121 3721.419922 84.108391 1093.22998 84.691139 1274.390015 92.554298 1697.619995 93.070122 1736.099976 95.085907 3262.050049 97.101562 3321.159912 107.085876 2318.23999 111.080811 1848.829956 121.101143 2265.659912 131.567719 1325.199951 163.148239 10716.389648 165.704254 1299.810059 173.132309 3509.189941 181.158325 4249.540039 245.17453 8508.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016271214 PEPMASS=262.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271214 SCANS=49 50.405689 1231.949951 55.055012 5384.330078 57.070831 2608.0 60.022789 1224.469971 60.197922 1205.569946 67.054993 2794.48999 69.070633 9638.639648 69.217056 1417.400024 71.049767 1614.050049 71.086166 3016.22998 79.054779 3276.060059 81.070663 14797.400391 83.049522 3097.27002 83.086273 20577.960938 85.065331 1951.390015 85.101738 1970.530029 92.552872 2452.830078 93.070763 8771.929688 95.086151 17561.039062 97.065323 9328.429688 97.101753 15980.419922 101.060089 1489.310059 105.070457 2309.48999 107.086067 20334.960938 109.10154 7496.290039 111.081017 10407.030273 115.075829 4049.389893 117.070099 1776.099976 121.101433 16307.730469 123.117203 3847.419922 125.096207 12091.110352 127.075172 1522.709961 129.091034 4759.850098 131.085403 7725.209961 135.116852 6852.689941 139.111771 6220.640137 139.148224 2645.590088 143.106918 2102.330078 145.101318 1816.939941 147.116669 3804.300049 149.13295 4841.160156 159.116806 1547.97998 163.148148 82057.25 163.162277 2701.189941 173.132523 36059.578125 176.259903 1351.939941 181.14241 1863.369995 181.158661 48908.070312 191.1427 9734.959961 199.169617 6016.910156 209.153305 13234.290039 217.170227 2206.570068 225.573273 1389.530029 227.16362 12811.969727 245.174728 262378.1875 246.610611 1335.160034 END IONS BEGIN IONS TITLE=CCMSLIB00016271215 PEPMASS=541.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C31H50O6/c1-24(2)30(27-22-20-26(21-23-27)25(3)31(35)36)37-29(34)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-28(32)33/h20-25,30H,4-19H2,1-3H3,(H,32,33)(H,35,36) INCHIAUX=KXNMFWHOCLNUEM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271215 SCANS=50 56.579491 1748.400024 60.149681 34736.269531 63.432961 1912.02002 65.576714 1779.859985 66.120567 1973.959961 69.385971 2165.959961 80.42495 1993.609985 89.060371 49642.28125 90.063217 6509.649902 91.054649 4795.859863 91.144608 2112.820068 92.549057 15162.730469 92.555733 9256.900391 105.069977 7986.160156 107.049507 39244.550781 107.070389 4127.149902 117.063454 2673.629883 117.070236 32133.789062 119.085983 14162.929688 131.085358 7480.189941 133.086105 43757.679688 134.08963 13176.049805 135.335052 2576.679932 147.080307 2719.639893 159.116852 120975.007812 162.863495 2476.790039 163.075302 189457.171875 177.09079 21053.060547 177.112274 13480.0 178.115021 6381.799805 189.77623 2006.369995 205.102203 3257.370117 205.122314 132876.5 205.141907 5402.359863 206.404251 2320.439941 227.103928 23241.720703 230.262741 2036.98999 233.476822 2189.949951 260.8992 2406.590088 272.67041 2527.27002 295.109558 2167.629883 327.200195 10715.19043 328.204773 9459.589844 337.23468 628027.75 337.319305 3351.639893 541.127075 2955.860107 541.349976 612135.9375 541.520447 3699.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016271216 PEPMASS=536.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C31H50O6/c1-24(2)30(27-22-20-26(21-23-27)25(3)31(35)36)37-29(34)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-28(32)33/h20-25,30H,4-19H2,1-3H3,(H,32,33)(H,35,36) INCHIAUX=KXNMFWHOCLNUEM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271216 SCANS=51 50.201401 3140.76001 51.28022 3423.070068 55.05534 10714.959961 67.054817 4289.140137 69.070702 4572.279785 71.086273 4162.700195 81.070587 7239.200195 83.086151 3909.399902 84.081383 3669.909912 91.05481 35542.589844 92.550507 31607.310547 93.070503 4582.359863 95.08606 10448.650391 97.101707 5381.589844 105.07032 28805.849609 107.049583 278232.0 107.055557 5607.22998 107.086617 3720.209961 109.101646 8653.259766 115.054802 6335.689941 117.070229 157453.28125 117.07711 2553.98999 118.077499 6049.390137 119.085808 111053.070312 121.065048 5598.680176 121.101196 8454.070312 123.117416 5372.129883 125.096283 4319.259766 125.625687 3904.97998 129.070999 4772.990234 131.085571 46305.671875 135.080261 10352.410156 135.116745 7267.299805 137.132919 4457.189941 141.57547 3998.27002 147.080307 14671.120117 149.132492 8396.360352 159.116867 759336.75 161.132462 11181.629883 163.075317 1216155.625 163.103546 7011.310059 163.147903 4464.759766 177.091034 123074.578125 205.082123 16321.530273 205.091202 8530.209961 205.12233 2203191.5 205.161896 16081.910156 219.211136 13233.160156 236.164886 9302.580078 237.221329 11820.870117 247.555801 3820.879883 260.076965 3983.899902 265.215698 10218.740234 276.309509 4332.899902 283.227051 8647.19043 301.237122 257909.859375 536.335083 25254.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016271217 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Undecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C24H36O6/c1-17(2)23(20-15-13-19(14-16-20)18(3)24(28)29)30-22(27)12-10-8-6-4-5-7-9-11-21(25)26/h13-18,23H,4-12H2,1-3H3,(H,25,26)(H,28,29) INCHIAUX=AADHFYFUFADEOU-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271217 SCANS=52 50.71505 14995.269531 51.089062 13767.650391 51.252041 14724.120117 71.185997 18165.470703 91.054672 95859.203125 92.548653 117566.46875 92.555321 98501.539062 103.054398 22648.289062 105.070442 72896.976562 107.049599 746724.9375 107.056648 25543.710938 112.426826 19439.669922 117.070168 471750.28125 118.078201 22007.25 119.085854 342727.1875 131.085815 149253.75 135.080063 39314.78125 144.092972 27142.589844 147.079926 26056.960938 157.101379 29096.199219 158.104477 21747.900391 159.116867 1765999.625 161.059647 77778.03125 162.062973 32657.119141 163.075302 2794252.25 177.091019 324487.9375 203.107605 49592.769531 204.109665 55406.761719 205.122345 1835437.875 227.104355 312389.4375 239.076584 46183.050781 239.086487 36352.25 239.125244 8018482.0 357.347809 19141.089844 394.719025 22938.429688 443.240356 7155951.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271218 PEPMASS=438.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Undecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C24H36O6/c1-17(2)23(20-15-13-19(14-16-20)18(3)24(28)29)30-22(27)12-10-8-6-4-5-7-9-11-21(25)26/h13-18,23H,4-12H2,1-3H3,(H,25,26)(H,28,29) INCHIAUX=AADHFYFUFADEOU-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271218 SCANS=53 51.023941 7804.629883 51.04792 5724.75 51.279881 38176.511719 51.282001 12340.849609 53.039688 11245.040039 54.285019 9411.05957 55.055119 103134.679688 57.070759 13690.290039 58.066059 13021.910156 59.05003 13885.30957 63.024101 8324.049805 65.03968 10982.099609 67.055099 17538.710938 69.070717 129790.703125 71.050056 17876.880859 72.081543 9108.389648 77.03965 17057.949219 78.047592 9545.929688 79.054962 61315.269531 80.82029 7310.689941 81.06694 6690.799805 81.070732 65691.148438 83.050049 11129.139648 83.086189 51581.910156 84.077766 7805.939941 84.081543 82181.226562 85.065758 8865.929688 85.076668 13127.709961 86.097137 159334.8125 87.08107 11977.94043 89.746246 7110.279785 90.046806 9284.120117 91.050201 9560.55957 91.05484 514328.75 92.547211 13968.799805 92.553413 67931.6875 93.070511 114143.40625 95.086128 79389.023438 97.065376 124363.71875 101.060303 8560.150391 103.054787 35051.019531 104.062576 26170.470703 105.063187 11776.889648 105.070343 341611.28125 106.483856 8200.429688 107.049606 3683910.0 107.064919 28715.320312 107.085953 122456.953125 109.101387 55285.160156 111.080933 33058.960938 111.117271 58615.5 115.054298 64909.28125 115.075577 29837.080078 116.062691 10220.219727 117.070229 2333100.5 118.077888 92437.710938 119.085854 1384032.0 121.065086 78335.726562 121.101372 46477.789062 127.087173 16118.44043 128.061951 13090.919922 129.069794 64645.03125 129.10228 45880.871094 130.077515 21961.830078 131.085693 642084.5625 131.093613 9569.230469 132.093155 13543.089844 133.101562 36747.378906 135.080734 135362.0625 135.10643 18489.259766 135.116943 657291.875 135.127441 18010.039062 143.085419 29861.189453 144.093704 62346.121094 145.064941 67979.15625 145.10112 78613.71875 147.080505 173995.8125 151.075974 43476.25 153.127533 635384.9375 153.137222 11237.679688 156.149643 67720.296875 157.1008 19148.800781 159.066513 12892.839844 159.081268 31049.050781 159.089767 55184.410156 159.095016 47783.660156 159.116943 8983194.0 159.138458 47476.25 159.144211 68846.40625 159.152145 21837.380859 159.159607 13646.919922 159.17485 11434.780273 160.124771 16271.299805 163.022385 18180.960938 163.046616 87716.953125 163.053177 57421.820312 163.075378 14348126.0 163.104309 87432.84375 163.112015 117224.703125 163.120758 8890.519531 163.131683 7519.620117 163.135605 13678.910156 171.137756 38466.089844 177.091049 1551324.75 177.123337 10663.889648 181.12204 77168.21875 187.111893 43348.949219 194.352081 9296.169922 199.118011 6138.419922 199.132874 330293.59375 199.151321 15437.910156 205.047836 21703.730469 205.070602 44250.019531 205.081955 121442.617188 205.090591 57471.519531 205.122421 19421648.0 205.154022 134978.53125 205.162308 145338.859375 205.174393 48841.699219 205.184555 24063.380859 205.20874 17540.900391 217.143463 4092290.0 217.186752 31609.039062 219.148514 9245.55957 322.273621 9096.919922 322.309265 25413.919922 329.450714 7758.419922 367.372803 16453.070312 438.223236 12163.0 438.361176 11064.219727 END IONS BEGIN IONS TITLE=CCMSLIB00016271219 PEPMASS=387.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pimelic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C20H28O6/c1-13(2)19(26-18(23)8-6-4-5-7-17(21)22)16-11-9-15(10-12-16)14(3)20(24)25/h9-14,19H,4-8H2,1-3H3,(H,21,22)(H,24,25) INCHIAUX=KFWUSPHEEYJMOR-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271219 SCANS=54 52.570961 1473.72998 73.352127 1353.189941 92.553337 3740.320068 101.108093 1683.209961 107.049873 8478.30957 117.070068 5221.939941 119.086243 2210.639893 128.106857 1690.01001 131.085281 2150.340088 139.814362 1696.920044 156.985291 1528.349976 159.11676 25032.529297 163.075394 34984.800781 177.091232 4350.790039 183.046082 3025.199951 183.062851 91276.53125 205.122421 20499.970703 227.104416 3731.75 249.882034 1551.22998 271.211426 2531.469971 387.177734 85282.351562 387.228912 2159.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016271220 PEPMASS=382.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pimelic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C20H28O6/c1-13(2)19(26-18(23)8-6-4-5-7-17(21)22)16-11-9-15(10-12-16)14(3)20(24)25/h9-14,19H,4-8H2,1-3H3,(H,21,22)(H,24,25) INCHIAUX=KFWUSPHEEYJMOR-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271220 SCANS=55 50.004829 1256.709961 54.31287 1275.439941 60.565529 1673.310059 69.070686 3276.790039 78.62088 1552.390015 79.058067 1265.27002 85.76368 1577.329956 86.097031 1962.439941 90.977112 2055.26001 91.054741 4757.350098 92.552147 3457.76001 95.44133 1586.319946 105.070503 2683.860107 107.049606 46216.351562 117.070183 28108.75 118.078033 2041.439941 119.085793 14654.360352 131.085434 7006.629883 143.070511 22284.029297 156.14949 1808.609985 159.116913 118889.40625 159.126984 2335.75 159.564774 1511.73999 161.080917 49316.53125 163.075378 188240.625 177.091019 19131.380859 205.122375 305181.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016271221 PEPMASS=485.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Tetradecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C27H42O6/c1-20(2)26(23-18-16-22(17-19-23)21(3)27(31)32)33-25(30)15-13-11-9-7-5-4-6-8-10-12-14-24(28)29/h16-21,26H,4-15H2,1-3H3,(H,28,29)(H,31,32) INCHIAUX=COYHFVRBZDWDHW-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271221 SCANS=56 51.39843 9214.660156 52.350441 8819.799805 53.92057 222547.046875 55.150822 10015.769531 68.074791 9321.700195 69.070503 13999.259766 81.384483 11336.200195 89.060066 23727.800781 90.648941 12746.280273 91.054657 50029.398438 92.551117 60752.359375 93.070084 11333.099609 95.085876 20781.349609 97.101486 14161.730469 97.493118 10745.139648 97.845497 12427.860352 105.070038 41377.988281 107.049553 350175.71875 108.260223 11290.370117 115.079323 16467.619141 115.086952 272587.34375 116.090057 46650.351562 117.061836 22603.390625 117.070183 261526.578125 119.085823 134705.875 123.091347 12586.69043 123.116318 12207.719727 125.000938 12335.870117 131.085663 62187.191406 133.086288 14783.040039 134.08728 10694.110352 135.081024 18560.060547 141.208466 11397.740234 145.064697 11664.620117 147.080658 14709.360352 159.116913 836553.625 163.075363 1312538.75 163.087173 23936.080078 177.091156 128660.046875 205.122437 903882.9375 211.521774 11127.450195 227.104172 181367.203125 254.211792 25313.009766 281.172333 4562726.5 366.372986 45961.609375 383.334991 42313.589844 383.398315 13657.089844 388.738129 12705.040039 395.362579 13613.429688 397.349884 69559.109375 409.378418 76241.601562 414.378235 43268.710938 420.214478 14637.790039 421.342712 27308.820312 422.345734 239654.078125 440.355652 35002.769531 485.287476 4032313.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271222 PEPMASS=547.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Eicosanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C33H54O6/c1-26(2)32(29-24-22-28(23-25-29)27(3)33(37)38)39-31(36)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-30(34)35/h22-27,32H,4-21H2,1-3H3,(H,34,35)(H,37,38) INCHIAUX=CFZXMRXYEPMFEW-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271222 SCANS=57 50.335011 1553.26001 57.426922 1810.939941 61.909821 1982.01001 65.651253 1898.099976 69.070503 1814.050049 84.0811 4174.709961 91.054733 6331.189941 92.553467 9902.349609 95.08606 2882.580078 97.102112 2316.0 105.070511 2417.23999 107.049583 20999.089844 109.101303 2647.879883 117.070084 17800.800781 118.760246 1840.810059 119.085716 7303.490234 123.11657 1915.640015 131.085312 4109.77002 149.132675 1917.130005 149.493164 1757.73999 159.116959 51368.539062 163.075363 89476.4375 163.089096 4824.5 177.090912 5988.799805 199.370819 1804.109985 205.107849 2043.790039 205.12233 81640.453125 205.141891 4162.859863 232.169144 5822.149902 278.249207 2095.469971 279.269653 3079.26001 307.261902 2799.949951 325.276489 2114.830078 343.284515 26622.630859 494.507141 2307.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016271223 PEPMASS=569.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Eicosanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C33H54O6/c1-26(2)32(29-24-22-28(23-25-29)27(3)33(37)38)39-31(36)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-30(34)35/h22-27,32H,4-21H2,1-3H3,(H,34,35)(H,37,38) INCHIAUX=CFZXMRXYEPMFEW-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271223 SCANS=58 50.777222 1524.640015 53.59832 2024.880005 63.26416 28731.720703 66.31102 1672.839966 66.585869 1804.130005 68.343361 2034.949951 70.327148 2013.530029 91.05452 3725.72998 92.552803 17567.630859 105.069893 5596.709961 107.049591 35412.398438 107.857773 2064.639893 117.063591 2278.899902 117.070183 27048.980469 119.085663 12125.089844 131.08522 6033.140137 151.342621 2342.110107 159.103607 3156.389893 159.116867 86549.640625 163.075317 134570.15625 163.087479 2365.060059 167.162933 2266.77002 167.992538 2712.719971 177.091217 17519.980469 205.122299 95106.21875 205.141968 4041.350098 212.842987 2517.679932 225.428635 2204.689941 227.104202 22715.529297 265.260986 2177.48999 275.822144 2405.01001 277.606903 2330.02002 323.539246 2298.860107 365.266052 493052.21875 402.231171 2559.48999 538.772888 2327.449951 569.381165 492923.1875 569.5672 3446.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016271224 PEPMASS=564.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Eicosanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C33H54O6/c1-26(2)32(29-24-22-28(23-25-29)27(3)33(37)38)39-31(36)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-30(34)35/h22-27,32H,4-21H2,1-3H3,(H,34,35)(H,37,38) INCHIAUX=CFZXMRXYEPMFEW-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271224 SCANS=59 51.279831 10395.679688 55.055149 39869.769531 57.070789 20903.949219 59.04985 5179.859863 65.039352 3106.189941 67.055069 19814.769531 69.070717 25384.839844 71.086304 18627.169922 73.126343 3175.159912 77.03923 6702.220215 79.054871 10562.959961 81.070663 42697.621094 83.08625 31228.730469 85.101753 17727.259766 86.033318 2923.300049 91.054787 157978.421875 92.552063 44462.351562 93.070549 27102.089844 95.086098 66414.507812 97.06517 13372.019531 97.101837 28524.939453 99.080727 3591.360107 100.402496 3163.939941 101.059937 3489.790039 103.054848 10655.990234 104.062431 10748.410156 105.07029 100493.023438 105.077187 6908.120117 106.209023 2951.26001 107.049561 1062363.75 107.064407 7353.870117 107.085907 22844.519531 109.101509 47766.351562 111.08094 15153.179688 111.117233 11734.360352 115.054253 16063.799805 115.075523 9563.290039 117.070183 663960.75 118.078011 26994.470703 119.085823 399657.15625 121.064903 24235.119141 121.101303 45285.570312 123.091637 4001.669922 123.116997 29020.429688 125.096237 16497.990234 125.132523 6251.120117 128.062057 6554.22998 129.069901 19112.279297 129.090668 7636.850098 130.078171 3481.590088 131.085632 174714.5 131.093613 2960.51001 133.101364 8862.929688 135.080734 37674.0 135.116989 43588.300781 137.132843 10420.44043 139.112091 23022.279297 143.085327 7596.0 143.106873 6201.069824 144.093491 14393.629883 145.064926 31140.789062 145.101898 9420.730469 147.080521 40183.488281 147.117157 4075.580078 149.132645 23622.810547 151.075256 11630.860352 151.147751 6849.290039 153.127213 21957.529297 157.101379 5721.27002 157.122482 10637.099609 159.081635 8477.599609 159.089844 15498.379883 159.116882 2580681.0 159.137955 14054.299805 159.144257 19519.080078 160.121918 3765.570068 161.132568 3537.449951 163.046631 26377.130859 163.053162 20542.349609 163.075317 4173074.5 163.097855 24499.859375 163.103638 28804.5 163.111954 11828.330078 163.146652 23178.939453 165.163559 5608.75 167.14299 14598.030273 171.137985 6360.560059 175.148026 7488.509766 177.091003 448802.75 177.107147 7056.410156 177.163742 16585.029297 179.178345 3646.969971 181.15892 12715.990234 185.153412 6840.819824 187.111404 10587.209961 189.16333 10594.099609 191.179779 11563.349609 193.158325 4729.140137 195.174683 12526.040039 199.168854 5516.310059 204.101929 6238.319824 205.07045 11721.490234 205.082184 28995.070312 205.090668 20970.449219 205.122314 4808417.0 205.154205 31700.679688 205.162277 35773.570312 205.173401 9704.879883 205.187881 4673.220215 205.19664 10617.379883 207.174316 10072.379883 209.19014 4547.620117 213.185837 6034.609863 223.204117 5120.899902 227.199661 4170.890137 233.171997 4047.01001 237.224609 4151.470215 241.215088 4375.939941 261.257507 39343.960938 279.267487 39266.640625 289.252594 28382.310547 297.28006 6724.819824 307.263031 70797.023438 310.274109 10789.80957 311.275909 7822.419922 316.580719 3283.550049 325.272095 35055.671875 329.289154 4748.709961 343.284088 689210.5625 390.642059 3756.860107 564.610535 6135.859863 END IONS BEGIN IONS TITLE=CCMSLIB00016271225 PEPMASS=508.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Hexadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C29H46O6/c1-22(2)28(25-20-18-24(19-21-25)23(3)29(33)34)35-27(32)17-15-13-11-9-7-5-4-6-8-10-12-14-16-26(30)31/h18-23,28H,4-17H2,1-3H3,(H,30,31)(H,33,34) INCHIAUX=VJOXEVNFCVGCSL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271225 SCANS=60 51.28006 43534.761719 52.30489 16968.660156 55.055111 123690.132812 57.070869 55795.050781 59.293251 20007.660156 61.698681 23594.900391 67.048576 21676.560547 67.055077 54216.828125 69.070572 99260.34375 71.086418 50295.078125 74.698227 20064.160156 77.039352 24856.119141 79.055008 39421.859375 81.070473 153375.375 83.086212 87559.632812 85.10183 45577.78125 91.054787 518556.8125 92.551727 151963.34375 93.070419 91582.710938 95.086128 239870.796875 97.065323 59495.75 97.101639 102046.757812 101.060387 32044.939453 105.070374 395008.4375 107.049568 3743416.5 107.085907 105099.617188 109.10144 140229.84375 111.080902 59771.699219 111.117142 33796.0 113.097107 25404.25 115.054611 72515.398438 115.07531 43868.75 117.058121 28613.099609 117.070198 2262250.25 118.077637 131151.125 119.077103 33572.410156 119.085838 1328976.125 121.065048 68227.203125 121.101631 226658.28125 123.116989 126694.773438 124.742683 21623.730469 125.096077 67345.148438 125.132584 26450.009766 129.070175 65357.589844 129.091415 24154.900391 131.085617 618588.8125 132.093506 28164.380859 133.101044 115136.796875 135.080566 104372.828125 135.116837 235270.453125 137.132187 31522.009766 139.111877 94700.640625 143.107086 24606.820312 144.093384 29840.460938 145.064896 86724.0625 145.101059 40093.53125 147.080688 176642.96875 149.132523 182517.765625 151.07515 48804.328125 151.11174 35714.28125 153.127335 86915.046875 159.08168 36826.910156 159.089783 65072.738281 159.116882 10599975.0 163.046692 117946.757812 163.05336 61604.039062 163.075333 17092860.0 163.103226 115402.5625 163.148117 55188.78125 167.14325 105189.59375 177.091034 1773302.75 181.158264 39413.390625 185.154205 38013.140625 187.111343 38950.839844 205.081985 155242.890625 205.091171 95595.75 205.122345 21452540.0 205.162277 148429.375 205.17392 53814.269531 205.194641 323399.46875 215.179337 103160.953125 223.205856 236560.671875 233.189713 51338.558594 241.216461 43615.289062 251.201004 169890.53125 269.210999 185114.015625 279.781372 25597.240234 287.221558 3789306.5 353.684113 23975.240234 387.914612 26306.119141 508.539612 32097.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016271226 PEPMASS=449.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271226 SCANS=61 55.055191 13522.120117 57.034458 4018.709961 57.070709 8196.030273 67.054871 11798.769531 69.070686 13077.179688 71.049721 3898.969971 71.086197 5992.930176 74.267517 3732.209961 79.054787 5251.25 81.070442 22662.439453 83.086281 26882.509766 85.065567 6460.77002 91.054741 39321.480469 92.549347 19654.630859 92.555527 8471.990234 93.070534 11576.129883 94.543556 4043.22998 95.086143 30767.490234 97.065277 15511.360352 97.10157 25877.310547 105.070427 20757.349609 107.049522 220408.375 107.086143 26605.730469 109.101089 6026.160156 111.081146 11641.679688 111.117393 6014.700195 115.054527 8014.930176 115.075569 9297.009766 117.070221 162789.921875 118.078163 7479.100098 119.085823 74478.40625 121.064987 5136.589844 121.101334 23637.199219 123.091843 33764.390625 123.116997 8398.330078 124.997879 4384.140137 125.096359 15812.080078 129.070267 6093.919922 129.092041 6409.950195 131.085785 53377.039062 135.08075 9318.259766 135.116486 8942.450195 136.31601 4123.919922 139.111649 6786.839844 144.093765 4981.200195 145.064972 8861.580078 145.100922 4983.450195 147.080444 7687.410156 147.117889 5934.709961 149.132111 5678.419922 154.12265 10436.150391 159.116852 509412.5625 163.06488 15785.400391 163.075287 806525.875 163.14801 101975.148438 163.161346 3451.52002 171.149048 13386.129883 173.132492 43355.070312 177.090942 83422.78125 179.475433 5297.930176 180.919968 4510.580078 181.158508 64540.96875 191.143311 12296.389648 199.169678 7026.089844 205.122284 837226.375 209.153503 13650.160156 226.179962 10188.879883 227.103821 13309.400391 227.164627 13083.740234 227.18399 7882.109863 245.089706 6372.350098 245.115356 123213.40625 245.147491 7107.089844 245.174561 471685.40625 319.155731 12166.280273 323.218994 4628.160156 325.357941 5275.669922 337.165375 5007.350098 350.266541 19547.539062 367.177979 10017.620117 378.259674 6537.509766 384.627899 4814.399902 385.186096 23889.779297 449.231873 101568.273438 449.291595 32612.599609 449.342316 10452.25 449.38916 5251.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016271227 PEPMASS=471.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271227 SCANS=62 52.36338 1023477.375 52.453781 43818.320312 54.761879 44370.679688 55.08128 47662.089844 68.866898 52245.019531 72.771797 50817.648438 91.054703 299059.1875 92.551857 104844.203125 94.660637 52353.140625 96.457939 54045.039062 105.070358 186956.0625 107.049561 2168234.0 109.488724 50419.941406 115.055367 68912.953125 117.070259 1547850.625 119.077904 82526.007812 119.085831 788420.1875 121.064827 76306.1875 129.102112 66783.101562 131.085617 337436.59375 135.081024 87125.609375 147.079941 54032.96875 159.116867 5457362.0 163.075348 8040457.5 177.090973 949923.0625 178.715118 52319.609375 200.542877 63860.21875 205.10791 107056.179688 205.122406 5132084.0 227.103851 855148.1875 267.097717 180280.890625 267.156647 23368858.0 271.718811 59216.5 355.305511 62078.210938 471.271912 19419230.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271228 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271228 SCANS=63 51.279961 10836.719727 51.813419 8375.629883 55.055092 26554.449219 64.15612 4196.169922 67.054977 6900.689941 69.001068 4645.129883 69.070679 14382.349609 71.086327 8079.52002 74.184898 4091.350098 76.386337 4380.0 79.055054 9214.240234 81.070831 27456.650391 83.08609 29989.759766 85.065323 4364.629883 87.044823 5601.410156 87.698776 4058.870117 91.054787 109549.132812 92.552544 28029.699219 93.070503 19831.759766 94.101173 5175.529785 95.086327 24943.550781 97.064873 10479.080078 97.101631 17571.310547 101.059891 7012.930176 103.054947 4586.009766 105.033623 4973.450195 105.070343 83123.851562 107.049561 714068.625 107.085922 28591.189453 109.101486 13535.669922 110.192009 4401.75 111.080757 14436.610352 115.054749 16463.029297 115.075638 5112.25 117.058067 7154.560059 117.070198 547533.0625 118.077972 31217.050781 118.295639 4667.72998 119.076927 5590.27002 119.085777 234764.40625 119.34417 4253.899902 121.065041 74354.4375 121.101257 27432.050781 123.116859 7045.549805 125.095886 12223.19043 128.062119 6842.859863 129.070297 15594.05957 129.101974 6845.439941 131.085648 153242.25 132.093719 4762.830078 133.101349 10771.19043 133.717834 4741.430176 135.080322 30037.439453 135.116959 9963.179688 138.055328 6666.129883 139.112473 10185.230469 143.085342 6651.430176 143.107071 6679.439941 144.093521 10764.280273 145.064697 28492.339844 145.101959 7696.509766 147.080444 35139.878906 149.132614 53605.449219 151.07547 12460.330078 157.121109 5081.990234 159.089813 17099.759766 159.116867 2403100.75 159.138184 10593.209961 159.143265 13655.469727 163.075317 3055435.75 163.103241 19073.560547 163.14798 103648.867188 167.1427 30414.289062 173.132538 33814.859375 177.091034 578357.625 177.125351 15122.150391 181.158569 52572.609375 187.112045 14090.790039 191.106079 34195.089844 191.143524 11906.75 195.138336 7639.339844 199.169266 10738.209961 205.08197 28244.220703 205.091385 20771.5 205.12233 4119799.25 205.162338 29451.310547 209.092087 20833.970703 209.153259 12255.889648 219.137939 451690.75 227.163162 34035.640625 231.158752 53856.859375 233.151581 6085.0 245.174683 836793.125 291.768188 5315.160156 321.298126 4886.799805 421.306122 28819.199219 466.317596 143412.921875 466.499969 24402.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016271229 PEPMASS=435.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C25H38O6/c1-18(2)24(21-16-14-20(15-17-21)19(3)25(29)30)31-23(28)13-11-9-7-5-4-6-8-10-12-22(26)27/h14-19,24H,4-13H2,1-3H3,(H,26,27)(H,29,30) INCHIAUX=ARPQZKSNWNJXPL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271229 SCANS=64 50.698311 1393.469971 55.055092 8390.209961 55.571709 1731.900024 57.070728 3113.98999 59.248779 1791.51001 59.705372 1684.030029 67.054977 3143.389893 68.084511 1645.709961 69.07074 12586.230469 71.085983 2002.189941 71.544029 1732.949951 79.054657 4518.259766 81.070549 12850.94043 83.086227 19447.650391 83.798264 2190.419922 85.065201 2335.050049 86.096786 3147.97998 91.054878 23935.5 91.862633 1690.959961 92.551514 4116.689941 93.070412 14862.259766 95.08622 11370.5 97.065292 13945.969727 97.101593 5393.700195 99.378273 2013.400024 104.062424 1909.050049 105.070374 13214.799805 107.049553 129490.039062 107.085648 13379.549805 107.127693 2069.419922 109.101852 8988.429688 111.080887 10396.049805 111.3293 1772.97998 115.054581 4123.990234 115.075287 3284.580078 115.087067 9275.830078 117.070168 86827.101562 117.076881 1185.540039 118.078163 4317.419922 119.085823 46017.171875 121.065063 3570.27002 121.101471 10126.730469 123.092033 21324.380859 123.116653 2707.159912 125.096123 4830.399902 125.132301 4145.549805 129.069855 4548.390137 129.091782 3195.889893 129.102386 7378.5 131.085449 20601.890625 133.101196 3774.51001 135.080231 3868.23999 135.116882 8336.900391 136.947906 2064.800049 144.09343 2917.949951 145.064728 3806.73999 147.080612 3487.969971 149.132538 88705.726562 149.14476 2910.370117 149.327225 1946.550049 159.116806 291954.5625 163.075272 435642.40625 167.143066 56241.371094 171.149017 1979.689941 177.091049 44737.570312 177.127151 12555.410156 180.147079 1997.420044 185.153458 4152.950195 195.137924 9232.269531 205.122284 456195.0625 213.14859 14872.200195 213.166199 2589.580078 231.158951 320159.28125 234.751266 2246.290039 336.248718 10415.450195 393.884644 1955.619995 417.359863 3711.439941 435.272095 6910.779785 435.323944 11014.639648 435.371399 3664.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016271230 PEPMASS=457.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C25H38O6/c1-18(2)24(21-16-14-20(15-17-21)19(3)25(29)30)31-23(28)13-11-9-7-5-4-6-8-10-12-22(26)27/h14-19,24H,4-13H2,1-3H3,(H,26,27)(H,29,30) INCHIAUX=ARPQZKSNWNJXPL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271230 SCANS=65 50.80217 36459.300781 50.805981 613528.3125 55.05513 44763.859375 70.393204 32643.759766 91.054543 129269.117188 92.551033 240470.484375 105.069977 115723.976562 107.049553 1130910.25 115.086533 119912.046875 116.090347 39153.941406 117.062172 44893.628906 117.070183 745894.1875 119.085709 399792.46875 129.102585 46602.359375 131.085815 183675.828125 135.080795 38437.800781 144.3647 35971.089844 147.080154 74588.59375 159.116867 2694047.25 159.127304 28140.539062 163.075333 4317421.0 163.086761 74656.367188 177.090881 454016.6875 205.12233 2917620.5 205.150925 46406.109375 227.104172 443417.6875 253.1409 13464048.0 297.049896 40380.421875 369.319855 80948.570312 386.346527 48929.25 394.314697 212343.28125 457.255951 11277608.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271231 PEPMASS=452.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C25H38O6/c1-18(2)24(21-16-14-20(15-17-21)19(3)25(29)30)31-23(28)13-11-9-7-5-4-6-8-10-12-22(26)27/h14-19,24H,4-13H2,1-3H3,(H,26,27)(H,29,30) INCHIAUX=ARPQZKSNWNJXPL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271231 SCANS=66 50.171101 1705.810059 50.256069 3309.51001 51.28006 2509.01001 51.734661 2011.26001 55.055111 21798.300781 57.070751 5492.259766 58.06596 7991.339844 67.055069 7866.600098 69.070602 14886.820312 71.050087 2306.76001 71.086388 3347.649902 74.641533 1799.920044 77.039574 2819.26001 79.054962 6710.759766 81.07061 15449.049805 83.05014 2754.919922 83.086212 15886.0 84.081482 57631.179688 85.065659 3240.199951 85.076721 8117.430176 85.101936 3360.070068 86.09185 3911.709961 86.097107 93528.171875 89.060333 5163.600098 91.054802 57410.949219 92.548958 11988.129883 92.555428 6090.560059 93.070602 17184.009766 95.086067 21234.269531 97.065277 11610.799805 97.101822 13152.370117 103.054672 3391.98999 104.062538 2496.97998 105.070412 47282.789062 105.781914 2367.48999 106.714996 2516.27002 107.049606 218837.546875 107.086021 14867.450195 109.101677 9934.209961 111.080963 8803.269531 111.092079 6161.160156 111.117317 4061.580078 115.054337 12530.589844 115.075829 3662.610107 117.070259 437270.65625 118.077881 7883.27002 119.085876 91639.09375 121.065086 34236.679688 121.101357 19090.429688 123.092369 3002.98999 123.116676 3763.959961 124.039223 3682.659912 125.096039 11814.280273 125.132881 2242.330078 128.061996 5155.850098 129.06987 12741.830078 129.091385 3749.030029 129.102692 10467.700195 130.077911 5463.959961 131.085693 83458.429688 133.086182 4418.680176 133.101822 5089.100098 135.081009 13643.679688 135.116882 26581.410156 139.11171 4786.390137 143.08551 4685.149902 144.093338 12290.5 145.064972 11713.049805 145.101669 5987.870117 147.080475 32185.039062 149.023544 10599.75 149.132751 33961.890625 151.075516 4575.77002 153.127548 10756.05957 155.779556 2533.090088 156.149628 43693.839844 157.101395 6623.5 159.082001 6806.509766 159.08963 17409.589844 159.095169 16875.019531 159.116943 2576616.75 159.138702 10995.160156 159.144287 16947.109375 159.15239 6988.0 161.132523 3369.929932 163.075363 930232.0625 163.11174 4643.379883 167.143188 23986.769531 169.100784 9962.129883 170.098495 2365.110107 171.116959 7752.379883 177.09111 228061.28125 177.107391 5070.25 177.125504 6002.660156 177.163803 24788.949219 181.101196 21186.539062 182.108658 5343.089844 183.117371 17066.099609 187.111832 18109.390625 191.106705 12622.519531 195.137924 3434.860107 195.174561 21045.599609 205.122406 1232935.625 205.162079 8372.349609 209.132477 10343.480469 209.52951 3537.0 213.148285 9290.129883 213.18486 12978.509766 217.14325 20055.439453 219.138031 224142.65625 223.149017 3139.600098 227.106583 87504.117188 227.129044 3355.590088 231.159103 247670.46875 307.240631 3248.01001 319.90976 2724.5 322.154785 5498.0 335.273102 18842.699219 336.289795 6109.720215 353.283875 45373.601562 370.175995 5056.120117 371.294464 26481.609375 381.280151 6051.370117 381.346893 8474.80957 388.187714 6356.959961 399.289459 20288.859375 452.306732 75152.507812 452.376129 3441.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016271232 PEPMASS=505.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C30H48O6/c1-23(2)29(26-21-19-25(20-22-26)24(3)30(34)35)36-28(33)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-27(31)32/h19-24,29H,4-18H2,1-3H3,(H,31,32)(H,34,35) INCHIAUX=ZPZZZEOKYIFLCP-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271232 SCANS=67 51.127701 1277.660034 53.069321 1725.73999 57.070751 1605.0 58.112202 1593.180054 62.15041 1754.140015 62.69762 1586.290039 66.226601 1466.02002 67.055023 2348.939941 68.399147 1938.949951 69.070686 2016.369995 71.086197 2209.159912 76.204811 2027.380005 79.054611 1919.5 81.070633 4297.839844 83.085983 3918.320068 91.054863 8797.610352 92.549538 20219.869141 92.556084 7442.220215 93.070549 2511.399902 95.0858 6689.990234 97.101608 2997.050049 107.049522 41023.679688 107.085693 2536.199951 109.101227 5338.160156 111.116913 1907.47998 112.973007 1911.829956 117.070137 30238.869141 119.086067 13508.370117 121.101418 4257.069824 123.091728 3941.310059 123.117279 3651.679932 131.085266 7266.390137 135.116486 5176.169922 139.111588 2132.48999 147.079941 3136.25 149.132355 4482.459961 153.127182 2149.959961 159.103394 3991.0 159.116852 97325.539062 159.127014 1202.040039 160.120132 7570.72998 163.075302 139671.015625 171.966782 1948.319946 177.090622 15230.230469 205.102295 3407.300049 205.122299 143140.59375 219.210587 5769.939941 224.019333 5087.899902 225.020477 2719.629883 237.221146 4654.649902 247.205093 1990.079956 265.216217 2734.469971 267.287018 3689.51001 283.225739 3727.939941 301.237122 48991.851562 505.348663 9439.349609 505.458557 3785.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016271233 PEPMASS=527.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C30H48O6/c1-23(2)29(26-21-19-25(20-22-26)24(3)30(34)35)36-28(33)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-27(31)32/h19-24,29H,4-18H2,1-3H3,(H,31,32)(H,34,35) INCHIAUX=ZPZZZEOKYIFLCP-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271233 SCANS=68 50.3564 3091.189941 53.635632 3565.959961 53.957142 3290.820068 55.949909 3529.02002 58.592381 74631.78125 59.65556 3167.610107 61.644199 3949.429932 63.280819 3644.310059 68.996468 3731.439941 69.445023 3782.75 88.815361 4159.370117 89.060303 40029.109375 90.06324 4831.52002 90.840393 3990.199951 91.054626 16465.939453 92.549553 20753.919922 92.555862 7797.310059 101.680923 4267.930176 101.721581 4709.089844 105.069962 5949.410156 107.04277 4978.680176 107.049507 83621.71875 117.063202 5423.220215 117.070297 54034.628906 119.08596 28924.109375 129.102097 10316.540039 131.085236 19705.910156 133.08606 38288.910156 134.089432 10920.849609 159.103485 7340.779785 159.116882 234940.21875 163.075287 361136.96875 163.086746 5942.149902 177.091187 34173.46875 177.112 12249.169922 178.115433 9285.660156 178.153854 5257.080078 205.122391 273464.0625 205.142197 10263.269531 224.335648 4488.169922 227.104218 67392.570312 323.219147 1365413.25 327.202606 8177.490234 328.205994 9296.530273 527.33429 1322156.125 END IONS BEGIN IONS TITLE=CCMSLIB00016271234 PEPMASS=522.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C30H48O6/c1-23(2)29(26-21-19-25(20-22-26)24(3)30(34)35)36-28(33)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-27(31)32/h19-24,29H,4-18H2,1-3H3,(H,31,32)(H,34,35) INCHIAUX=ZPZZZEOKYIFLCP-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271234 SCANS=69 50.214241 41245.359375 51.279861 42687.359375 53.177349 40335.75 55.055229 160668.625 57.07074 114980.382812 60.232498 46961.609375 64.65284 44693.328125 67.055077 109351.546875 69.07074 145648.046875 71.086327 111961.117188 79.054741 96152.71875 81.07045 231242.6875 83.086067 180311.0625 85.101883 50621.851562 91.054771 897244.125 92.551979 112625.726562 93.070702 110854.109375 95.086258 304481.75 97.065033 63323.570312 97.101753 167452.234375 104.061607 56801.398438 105.070282 562465.4375 107.04953 5876360.5 107.086128 119856.171875 109.101509 306764.375 111.080673 113875.648438 115.05526 71401.09375 117.070183 3773224.0 118.078011 181375.390625 119.085831 2416543.5 119.094437 48987.800781 121.065086 144274.46875 121.101463 261482.546875 123.116814 207045.140625 125.096321 134969.90625 129.069962 95397.867188 129.091583 83070.328125 129.832169 53610.71875 131.085617 969290.0625 132.21283 52874.050781 133.100754 108151.757812 135.08046 197955.703125 135.116806 340788.6875 137.132492 90678.40625 139.112 113728.9375 144.093887 108928.851562 145.064911 104015.46875 147.080414 255562.78125 147.11705 64173.730469 149.13208 255018.6875 151.075699 68238.203125 153.127106 171005.140625 159.116852 16223496.0 163.046524 206791.59375 163.075302 26414560.0 163.10321 160046.9375 163.111511 78248.5625 163.14798 153182.859375 165.127335 93988.46875 167.143311 99696.617188 177.090958 2720733.25 177.164505 64980.011719 181.15892 71389.46875 185.154846 72277.859375 187.11174 54409.050781 201.132904 59729.878906 205.081909 231665.828125 205.122299 32095262.0 205.161758 225381.46875 219.210403 398483.625 224.200485 83589.5625 229.19548 88076.929688 237.221252 421992.03125 247.205322 104794.109375 265.215363 353043.96875 283.22699 214671.25 301.237152 5520684.0 307.697052 53805.871094 362.188934 55320.710938 364.184082 69166.0625 425.776855 57432.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016271235 PEPMASS=317.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2-butanediol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(CO)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FO3/c1-3-16(12-21)23-19(22)13(2)15-9-10-17(18(20)11-15)14-7-5-4-6-8-14/h4-11,13,16,21H,3,12H2,1-2H3 INCHIAUX=PEAJQRFZWWYPMA-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271235 SCANS=70 52.17104 1235.839966 55.054932 1524.569946 73.065262 6104.990234 89.374237 1260.839966 92.5476 1520.900024 92.552544 2408.100098 107.085136 1330.150024 118.98571 1444.76001 136.739349 1505.719971 152.665939 1567.75 177.068558 2342.830078 178.078018 10325.629883 179.085464 28336.679688 180.087601 1414.910034 182.816437 1541.880005 183.060181 4426.279785 184.067886 10903.549805 197.076172 4226.529785 199.091736 143180.375 199.106171 1477.890015 200.094971 2265.27002 211.090118 2116.25 272.141968 1707.030029 286.31308 1519.319946 308.880066 1374.22998 317.168732 1766.680054 332.377625 1485.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016271236 PEPMASS=410.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_(R)-(-)-methyl mandelate (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)c1ccccc1 INCHI=InChI=1S/C24H21FO4/c1-16(19-13-14-20(21(25)15-19)17-9-5-3-6-10-17)23(26)29-22(24(27)28-2)18-11-7-4-8-12-18/h3-16,22H,1-2H3/t16?,22-/m1/s1 INCHIAUX=YYXKLSUAUZTKIP-VXNXSFHZSA-N PUBMED=AP_1052.mzML:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271236 SCANS=71 80.735313 44162.21875 83.4552 47504.011719 85.373398 42996.570312 89.060364 53652.929688 92.552681 226408.65625 101.474586 44243.28125 107.0495 6124633.5 121.04493 140692.421875 133.064316 53355.109375 133.085953 60358.648438 133.711334 50299.148438 150.558578 48626.761719 152.216904 47583.089844 166.077911 92692.898438 167.070297 1460480.75 171.06041 60967.03125 177.06987 138144.125 178.077637 1263224.0 179.085464 2993627.25 183.060547 492638.25 184.068314 1081858.125 189.224548 49440.679688 197.07608 590537.125 197.094559 110446.046875 199.053757 144706.21875 199.091736 23770098.0 305.133331 917637.625 322.635132 52723.570312 333.128479 55172.648438 393.149139 63916.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016271237 PEPMASS=410.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_methyl 4-hydroxyphenylacetate (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cc1 INCHI=InChI=1S/C24H21FO4/c1-16(19-10-13-21(22(25)15-19)18-6-4-3-5-7-18)24(27)29-20-11-8-17(9-12-20)14-23(26)28-2/h3-13,15-16H,14H2,1-2H3 INCHIAUX=HFCVFPNMWIBQRH-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271237 SCANS=72 80.735313 44162.21875 83.4552 47504.011719 85.373398 42996.570312 89.060364 53652.929688 92.552681 226408.65625 101.474586 44243.28125 107.0495 6124633.5 121.04493 140692.421875 133.064316 53355.109375 133.085953 60358.648438 133.711334 50299.148438 150.558578 48626.761719 152.216904 47583.089844 166.077911 92692.898438 167.070297 1460480.75 171.06041 60967.03125 177.06987 138144.125 178.077637 1263224.0 179.085464 2993627.25 183.060547 492638.25 184.068314 1081858.125 189.224548 49440.679688 197.07608 590537.125 197.094559 110446.046875 199.053757 144706.21875 199.091736 23770098.0 305.133331 917637.625 322.635132 52723.570312 333.128479 55172.648438 393.149139 63916.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016271238 PEPMASS=521.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_cinchonine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)c1ccnc2ccccc12 INCHI=InChI=1S/C34H33FN2O2/c1-3-23-21-37-18-16-26(23)20-32(37)33(29-15-17-36-31-12-8-7-11-28(29)31)39-34(38)22(2)25-13-14-27(30(35)19-25)24-9-5-4-6-10-24/h3-15,17,19,22-23,26,32-33H,1,16,18,20-21H2,2H3/t22?,23-,26-,32-,33-/m0/s1 INCHIAUX=WXQOMRIIKKUZGE-AAMSKZRTSA-N PUBMED=AP_1052.mzML:scan:2936 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271238 SCANS=73 53.039371 7794.450195 53.96619 4358.709961 55.054958 8445.169922 55.376099 4451.870117 57.917469 129186.023438 59.491322 4214.560059 60.28371 4352.870117 67.054649 24496.720703 67.372124 4336.379883 68.050163 6372.049805 70.065498 12329.379883 79.054916 113237.726562 79.469437 4832.580078 80.049828 15357.360352 81.070549 180010.796875 81.075241 8192.830078 82.06572 28212.380859 91.054863 25702.119141 91.357811 5271.779785 92.549103 9342.169922 92.554367 5005.390137 93.070137 18755.939453 94.065247 21453.820312 94.112663 5215.709961 95.0495 10045.099609 95.073174 22151.759766 95.085648 8605.959961 96.081192 37038.859375 105.070267 28988.660156 106.064987 16267.860352 107.085518 25147.849609 108.0812 53191.730469 109.100563 4906.819824 110.096733 61835.089844 115.054268 8719.099609 117.069733 11751.269531 119.072952 6042.549805 120.080589 14477.150391 122.096359 40686.328125 130.055801 10308.040039 130.065125 161315.1875 132.080719 27731.550781 134.096436 148109.578125 135.103943 32600.980469 136.111786 39215.109375 142.065125 128738.757812 143.062393 7146.490234 143.072906 100784.710938 144.080841 127256.976562 148.112228 5166.080078 152.106506 7027.799805 154.065063 184893.125 154.07663 3871.699951 155.07283 43144.019531 156.08075 244995.296875 159.068237 12570.849609 166.065323 44493.558594 166.122589 17708.769531 167.072647 84007.65625 168.080719 340200.9375 169.075745 61217.691406 169.088409 12107.030273 170.096191 27633.929688 172.075455 6359.399902 177.069016 9126.370117 178.077576 81620.203125 179.085419 183406.15625 180.064987 7338.25 180.080643 122995.351562 181.075516 20761.710938 181.088684 17451.410156 182.083542 9733.950195 182.096481 42031.621094 183.060349 37610.878906 183.092209 40513.089844 184.0681 71044.960938 185.107254 8704.080078 192.080856 31004.769531 193.08934 27045.869141 194.096771 60269.578125 195.09166 16589.220703 196.11203 79000.570312 197.075882 23758.279297 197.107498 50954.449219 199.091705 452869.46875 204.080811 33618.089844 205.088425 22255.570312 206.096786 55047.191406 207.105331 11311.879883 208.111786 40312.480469 209.106522 32447.539062 217.088654 14918.049805 218.0961 44374.441406 219.105499 34861.089844 220.112183 49823.011719 221.106796 38035.25 222.127258 25533.740234 223.122665 87574.75 230.09671 12198.900391 231.10376 11248.269531 232.111694 39315.710938 233.121017 12286.089844 234.127533 203605.5 235.12233 97119.796875 235.158569 5893.810059 236.128662 14618.5 236.143036 24860.869141 244.114227 5482.790039 246.126907 43531.941406 248.143494 73074.453125 249.13829 20497.009766 250.160278 5692.459961 260.14325 14333.30957 267.185852 10122.679688 275.153015 13325.429688 277.169739 1757201.125 295.179962 120859.09375 308.370209 5907.180176 382.4664 6147.330078 475.37558 5881.100098 515.099731 6176.129883 521.25946 2249348.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271239 PEPMASS=317.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2-butanediol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(O)COC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FO3/c1-3-16(21)12-23-19(22)13(2)15-9-10-17(18(20)11-15)14-7-5-4-6-8-14/h4-11,13,16,21H,3,12H2,1-2H3 INCHIAUX=OATZNXCBSVLZLR-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271239 SCANS=74 52.17104 1235.839966 55.054932 1524.569946 73.065262 6104.990234 89.374237 1260.839966 92.5476 1520.900024 92.552544 2408.100098 107.085136 1330.150024 118.98571 1444.76001 136.739349 1505.719971 152.665939 1567.75 177.068558 2342.830078 178.078018 10325.629883 179.085464 28336.679688 180.087601 1414.910034 182.816437 1541.880005 183.060181 4426.279785 184.067886 10903.549805 197.076172 4226.529785 199.091736 143180.375 199.106171 1477.890015 200.094971 2265.27002 211.090118 2116.25 272.141968 1707.030029 286.31308 1519.319946 308.880066 1374.22998 317.168732 1766.680054 332.377625 1485.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016271240 PEPMASS=361.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-12-6-5-9-18(24)14-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=IDDOQRJGLBROGC-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271240 SCANS=75 55.054951 1797.26001 60.855721 1348.5 63.61739 1185.27002 73.477654 1434.599976 79.054878 7475.450195 81.070572 59949.769531 92.547867 9020.480469 92.554558 5768.180176 96.407539 1427.790039 99.080963 32287.400391 117.091393 10829.320312 130.920975 1741.099976 155.633606 1875.77002 177.069748 2394.97998 178.077789 20609.460938 179.085648 42731.878906 183.060425 5036.620117 184.068314 16865.429688 197.077225 8819.360352 199.091782 242651.359375 293.220825 2068.77002 374.888092 1788.959961 377.936615 1775.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016271241 PEPMASS=378.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-12-6-5-9-18(24)14-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=IDDOQRJGLBROGC-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271241 SCANS=76 53.039421 4639.490234 55.055119 29016.589844 57.03437 26615.230469 57.905769 1960.040039 60.05653 2210.909912 69.070717 7652.660156 71.049767 7097.120117 71.086243 6096.47998 79.054893 100142.507812 81.070541 1212511.25 81.080276 8544.549805 91.829407 2093.27002 92.518929 2172.909912 92.549896 4197.810059 95.049896 2889.159912 99.063622 3001.669922 99.08091 834662.3125 107.394798 2321.959961 117.091263 1086307.5 117.108253 8348.099609 121.044701 3321.5 140.108215 2661.080078 149.394272 2713.530029 149.635391 2298.620117 159.976074 2489.01001 169.86998 2214.26001 177.069916 5587.830078 178.07724 29591.919922 179.085403 85051.648438 181.282806 2364.570068 183.060196 15017.049805 184.068146 38823.941406 197.076187 19397.429688 197.09317 3856.459961 199.091736 342171.15625 200.095261 11840.620117 213.107574 5489.620117 271.113312 3747.360107 272.116821 13960.259766 297.16217 4152.339844 363.91507 2567.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016271242 PEPMASS=361.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-14-18(24)9-5-6-12-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=JGCUIQYGJXEBJS-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271242 SCANS=77 55.054951 1797.26001 60.855721 1348.5 63.61739 1185.27002 73.477654 1434.599976 79.054878 7475.450195 81.070572 59949.769531 92.547867 9020.480469 92.554558 5768.180176 96.407539 1427.790039 99.080963 32287.400391 117.091393 10829.320312 130.920975 1741.099976 155.633606 1875.77002 177.069748 2394.97998 178.077789 20609.460938 179.085648 42731.878906 183.060425 5036.620117 184.068314 16865.429688 197.077225 8819.360352 199.091782 242651.359375 293.220825 2068.77002 374.888092 1788.959961 377.936615 1775.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016271243 PEPMASS=378.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-14-18(24)9-5-6-12-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=JGCUIQYGJXEBJS-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271243 SCANS=78 53.039421 4639.490234 55.055119 29016.589844 57.03437 26615.230469 57.905769 1960.040039 60.05653 2210.909912 69.070717 7652.660156 71.049767 7097.120117 71.086243 6096.47998 79.054893 100142.507812 81.070541 1212511.25 81.080276 8544.549805 91.829407 2093.27002 92.518929 2172.909912 92.549896 4197.810059 95.049896 2889.159912 99.063622 3001.669922 99.08091 834662.3125 107.394798 2321.959961 117.091263 1086307.5 117.108253 8348.099609 121.044701 3321.5 140.108215 2661.080078 149.394272 2713.530029 149.635391 2298.620117 159.976074 2489.01001 169.86998 2214.26001 177.069916 5587.830078 178.07724 29591.919922 179.085403 85051.648438 181.282806 2364.570068 183.060196 15017.049805 184.068146 38823.941406 197.076187 19397.429688 197.09317 3856.459961 199.091736 342171.15625 200.095261 11840.620117 213.107574 5489.620117 271.113312 3747.360107 272.116821 13960.259766 297.16217 4152.339844 363.91507 2567.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016271244 PEPMASS=409.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-20(18(26)11-24)19(27)17(25)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=WPOFRJFSPPWLGP-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271244 SCANS=79 50.1688 1250.689941 52.720089 1500.569946 57.034229 1655.25 58.650459 1304.22998 61.02903 2324.439941 69.034233 22189.140625 76.057442 1479.5 83.049896 10528.530273 85.028687 5780.859863 87.044518 2708.540039 90.977043 2795.409912 92.548859 2596.379883 99.044273 6303.899902 103.039108 2324.070068 111.044159 10015.929688 129.054596 32650.679688 147.065125 13674.799805 158.761032 1527.780029 165.075729 6097.439941 178.07782 14543.709961 179.085358 28485.060547 183.060379 5143.419922 184.068085 10433.889648 197.075806 6231.609863 199.091644 139549.375 199.106216 1554.170044 286.751923 1942.609985 373.143463 7413.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016271245 PEPMASS=426.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-20(18(26)11-24)19(27)17(25)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=WPOFRJFSPPWLGP-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271245 SCANS=80 55.018631 2913.649902 55.055061 4222.589844 57.03418 6577.279785 61.029121 6939.160156 69.034286 110967.171875 69.03788 3242.830078 71.04969 6636.47998 72.330673 1707.119995 81.034058 11674.830078 83.049767 47266.550781 85.024399 2171.820068 85.029053 32712.990234 87.044518 13107.830078 87.309433 1889.699951 91.03949 3941.149902 92.547668 4134.129883 92.554062 5269.540039 96.000214 1714.900024 99.044479 42123.171875 103.039177 11807.459961 103.054764 2651.120117 111.037071 3723.360107 111.044411 55988.328125 111.288727 1770.339966 117.054657 4415.5 121.04467 2999.76001 124.749123 1819.579956 129.054703 204574.765625 129.062149 3404.560059 129.064758 3596.600098 138.120621 1774.810059 147.065155 109297.28125 165.061829 2046.73999 165.075684 51664.179688 171.060867 2850.850098 171.901123 1708.949951 177.069366 2712.300049 178.077591 46316.089844 179.085464 124049.09375 183.06041 18963.789062 184.068222 47156.710938 197.076385 23673.919922 197.09491 3691.72998 199.091721 710698.8125 200.0952 5811.350098 201.097931 4820.279785 295.479034 2205.75 355.133453 3356.899902 364.167511 2287.449951 373.144165 152578.96875 373.1922 3545.449951 391.154022 4436.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016271246 PEPMASS=361.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-18(14-24)9-5-6-12-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=JIDYFTYOUWENHA-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271246 SCANS=81 55.054951 1797.26001 60.855721 1348.5 63.61739 1185.27002 73.477654 1434.599976 79.054878 7475.450195 81.070572 59949.769531 92.547867 9020.480469 92.554558 5768.180176 96.407539 1427.790039 99.080963 32287.400391 117.091393 10829.320312 130.920975 1741.099976 155.633606 1875.77002 177.069748 2394.97998 178.077789 20609.460938 179.085648 42731.878906 183.060425 5036.620117 184.068314 16865.429688 197.077225 8819.360352 199.091782 242651.359375 293.220825 2068.77002 374.888092 1788.959961 377.936615 1775.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016271247 PEPMASS=378.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-18(14-24)9-5-6-12-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=JIDYFTYOUWENHA-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271247 SCANS=82 53.039421 4639.490234 55.055119 29016.589844 57.03437 26615.230469 57.905769 1960.040039 60.05653 2210.909912 69.070717 7652.660156 71.049767 7097.120117 71.086243 6096.47998 79.054893 100142.507812 81.070541 1212511.25 81.080276 8544.549805 91.829407 2093.27002 92.518929 2172.909912 92.549896 4197.810059 95.049896 2889.159912 99.063622 3001.669922 99.08091 834662.3125 107.394798 2321.959961 117.091263 1086307.5 117.108253 8348.099609 121.044701 3321.5 140.108215 2661.080078 149.394272 2713.530029 149.635391 2298.620117 159.976074 2489.01001 169.86998 2214.26001 177.069916 5587.830078 178.07724 29591.919922 179.085403 85051.648438 181.282806 2364.570068 183.060196 15017.049805 184.068146 38823.941406 197.076187 19397.429688 197.09317 3856.459961 199.091736 342171.15625 200.095261 11840.620117 213.107574 5489.620117 271.113312 3747.360107 272.116821 13960.259766 297.16217 4152.339844 363.91507 2567.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016271248 PEPMASS=316.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-amino-2-methyl-1-propanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)N)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H22FNO2/c1-13(18(22)23-12-19(2,3)21)15-9-10-16(17(20)11-15)14-7-5-4-6-8-14/h4-11,13H,12,21H2,1-3H3 INCHIAUX=NTXUUCJJZGLCAT-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271248 SCANS=83 53.8395 1389.800049 55.055111 18592.679688 55.650719 1207.699951 72.081512 118931.71875 72.085258 2201.219971 88.16436 1510.51001 90.091583 4891.509766 92.550529 3304.290039 95.974487 1438.109985 98.049843 1543.170044 103.054443 1787.119995 128.246429 1448.569946 135.620483 1585.02002 166.077805 1986.47998 171.059692 2458.610107 177.069901 5790.430176 178.062592 3210.800049 178.077454 41893.769531 179.085342 97611.4375 183.060532 21099.130859 184.068222 44012.058594 184.084839 1576.890015 196.068604 6227.640137 197.07663 22348.240234 197.094742 3289.100098 198.085175 1790.0 199.091675 548066.125 211.092148 13844.469727 212.099762 1723.920044 223.091904 2842.610107 234.421387 1406.23999 241.102203 7097.25 244.11235 7883.649902 253.13826 49711.519531 257.096649 16930.980469 279.418427 1663.76001 299.143768 23381.390625 310.721466 1665.790039 316.168121 6805.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016271249 PEPMASS=316.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-amino-2-methyl-1-propanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)N)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H22FNO2/c1-13(18(22)23-12-19(2,3)21)15-9-10-16(17(20)11-15)14-7-5-4-6-8-14/h4-11,13H,12,21H2,1-3H3 INCHIAUX=NTXUUCJJZGLCAT-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271249 SCANS=84 55.054951 1602.640015 70.616493 1453.170044 72.081291 5233.350098 90.09185 8246.419922 92.552277 2589.5 95.013542 1241.719971 95.085732 1414.25 154.18338 1493.22998 157.631271 1552.52002 178.077179 7343.490234 179.085388 19620.890625 182.062531 1516.25 183.05983 3437.52002 184.06868 7242.680176 197.0755 3913.48999 199.09169 114738.140625 199.106918 1202.569946 238.433441 1517.540039 241.388077 1441.069946 244.113129 30042.679688 253.137024 1959.890015 298.158295 2162.629883 299.142761 2397.949951 316.174011 6988.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016271250 PEPMASS=369.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_kojic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1coc(CO)cc1=O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H17FO5/c1-13(21(25)27-20-12-26-16(11-23)10-19(20)24)15-7-8-17(18(22)9-15)14-5-3-2-4-6-14/h2-10,12-13,23H,11H2,1H3 INCHIAUX=WZPDIZSGXJAPLH-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271250 SCANS=85 51.769562 2853.780029 67.018639 34187.300781 69.034286 28916.539062 77.706863 3416.429932 87.008087 16072.669922 92.553413 10275.849609 97.028862 423976.5625 100.637383 3117.570068 103.054604 5958.450195 121.04528 9903.830078 124.780411 4013.199951 125.004539 8977.25 125.023453 1335692.625 125.042633 11059.900391 126.031197 72923.21875 127.039413 3896.959961 131.080139 3165.100098 142.397583 3573.820068 143.03389 133699.0625 159.060455 7483.72998 171.060135 7130.160156 177.069778 33218.808594 178.077545 255381.421875 179.085358 384526.15625 183.060364 80067.648438 184.068115 163653.296875 185.075409 4657.410156 196.068741 10281.299805 196.704803 3806.649902 197.058502 8153.870117 197.076233 82309.289062 197.094376 7209.569824 197.766647 4242.859863 198.083817 8572.549805 198.83255 3789.570068 199.091675 728842.0625 200.096176 5434.350098 203.085907 7496.689941 209.076309 7884.529785 211.091675 5572.569824 217.100143 6015.419922 218.987839 4002.469971 221.076492 4123.52002 222.083206 3931.649902 223.091324 13309.639648 225.106339 5270.859863 229.099655 9385.599609 234.08403 6288.5 235.09137 10084.610352 237.107376 16756.380859 239.085785 12413.509766 244.088791 23169.390625 249.107483 14204.589844 251.085236 6288.919922 253.102829 6201.640137 257.097168 5789.529785 259.091797 9854.490234 262.076874 4575.790039 271.076874 21170.039062 277.102173 29695.390625 281.095795 9528.040039 295.112152 15961.389648 305.09729 13658.889648 309.089447 4827.720215 323.107361 187378.625 325.120453 5282.930176 369.112854 939117.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271251 PEPMASS=409.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-18(11-24)20(27)19(26)17(25)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=RDSNNFHMKUYNBZ-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271251 SCANS=86 50.1688 1250.689941 52.720089 1500.569946 57.034229 1655.25 58.650459 1304.22998 61.02903 2324.439941 69.034233 22189.140625 76.057442 1479.5 83.049896 10528.530273 85.028687 5780.859863 87.044518 2708.540039 90.977043 2795.409912 92.548859 2596.379883 99.044273 6303.899902 103.039108 2324.070068 111.044159 10015.929688 129.054596 32650.679688 147.065125 13674.799805 158.761032 1527.780029 165.075729 6097.439941 178.07782 14543.709961 179.085358 28485.060547 183.060379 5143.419922 184.068085 10433.889648 197.075806 6231.609863 199.091644 139549.375 199.106216 1554.170044 286.751923 1942.609985 373.143463 7413.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016271252 PEPMASS=426.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-18(11-24)20(27)19(26)17(25)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=RDSNNFHMKUYNBZ-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271252 SCANS=87 55.018631 2913.649902 55.055061 4222.589844 57.03418 6577.279785 61.029121 6939.160156 69.034286 110967.171875 69.03788 3242.830078 71.04969 6636.47998 72.330673 1707.119995 81.034058 11674.830078 83.049767 47266.550781 85.024399 2171.820068 85.029053 32712.990234 87.044518 13107.830078 87.309433 1889.699951 91.03949 3941.149902 92.547668 4134.129883 92.554062 5269.540039 96.000214 1714.900024 99.044479 42123.171875 103.039177 11807.459961 103.054764 2651.120117 111.037071 3723.360107 111.044411 55988.328125 111.288727 1770.339966 117.054657 4415.5 121.04467 2999.76001 124.749123 1819.579956 129.054703 204574.765625 129.062149 3404.560059 129.064758 3596.600098 138.120621 1774.810059 147.065155 109297.28125 165.061829 2046.73999 165.075684 51664.179688 171.060867 2850.850098 171.901123 1708.949951 177.069366 2712.300049 178.077591 46316.089844 179.085464 124049.09375 183.06041 18963.789062 184.068222 47156.710938 197.076385 23673.919922 197.09491 3691.72998 199.091721 710698.8125 200.0952 5811.350098 201.097931 4820.279785 295.479034 2205.75 355.133453 3356.899902 364.167511 2287.449951 373.144165 152578.96875 373.1922 3545.449951 391.154022 4436.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016271253 PEPMASS=317.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2,3-butanediol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C)C(C)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FO3/c1-12(19(22)23-14(3)13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-14,21H,1-3H3 INCHIAUX=BPDJFFDIISGZOK-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271253 SCANS=88 52.17104 1235.839966 55.054932 1524.569946 73.065262 6104.990234 89.374237 1260.839966 92.5476 1520.900024 92.552544 2408.100098 107.085136 1330.150024 118.98571 1444.76001 136.739349 1505.719971 152.665939 1567.75 177.068558 2342.830078 178.078018 10325.629883 179.085464 28336.679688 180.087601 1414.910034 182.816437 1541.880005 183.060181 4426.279785 184.067886 10903.549805 197.076172 4226.529785 199.091736 143180.375 199.106171 1477.890015 200.094971 2265.27002 211.090118 2116.25 272.141968 1707.030029 286.31308 1519.319946 308.880066 1374.22998 317.168732 1766.680054 332.377625 1485.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016271254 PEPMASS=409.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-11-18(25)20(27)19(26)17(24)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=VLNPBOMSBACXPR-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271254 SCANS=89 50.1688 1250.689941 52.720089 1500.569946 57.034229 1655.25 58.650459 1304.22998 61.02903 2324.439941 69.034233 22189.140625 76.057442 1479.5 83.049896 10528.530273 85.028687 5780.859863 87.044518 2708.540039 90.977043 2795.409912 92.548859 2596.379883 99.044273 6303.899902 103.039108 2324.070068 111.044159 10015.929688 129.054596 32650.679688 147.065125 13674.799805 158.761032 1527.780029 165.075729 6097.439941 178.07782 14543.709961 179.085358 28485.060547 183.060379 5143.419922 184.068085 10433.889648 197.075806 6231.609863 199.091644 139549.375 199.106216 1554.170044 286.751923 1942.609985 373.143463 7413.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016271255 PEPMASS=426.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-11-18(25)20(27)19(26)17(24)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=VLNPBOMSBACXPR-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271255 SCANS=90 55.018631 2913.649902 55.055061 4222.589844 57.03418 6577.279785 61.029121 6939.160156 69.034286 110967.171875 69.03788 3242.830078 71.04969 6636.47998 72.330673 1707.119995 81.034058 11674.830078 83.049767 47266.550781 85.024399 2171.820068 85.029053 32712.990234 87.044518 13107.830078 87.309433 1889.699951 91.03949 3941.149902 92.547668 4134.129883 92.554062 5269.540039 96.000214 1714.900024 99.044479 42123.171875 103.039177 11807.459961 103.054764 2651.120117 111.037071 3723.360107 111.044411 55988.328125 111.288727 1770.339966 117.054657 4415.5 121.04467 2999.76001 124.749123 1819.579956 129.054703 204574.765625 129.062149 3404.560059 129.064758 3596.600098 138.120621 1774.810059 147.065155 109297.28125 165.061829 2046.73999 165.075684 51664.179688 171.060867 2850.850098 171.901123 1708.949951 177.069366 2712.300049 178.077591 46316.089844 179.085464 124049.09375 183.06041 18963.789062 184.068222 47156.710938 197.076385 23673.919922 197.09491 3691.72998 199.091721 710698.8125 200.0952 5811.350098 201.097931 4820.279785 295.479034 2205.75 355.133453 3356.899902 364.167511 2287.449951 373.144165 152578.96875 373.1922 3545.449951 391.154022 4436.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016271256 PEPMASS=369.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_kojic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCc1cc(=O)c(O)co1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H17FO5/c1-13(21(25)27-11-16-10-19(23)20(24)12-26-16)15-7-8-17(18(22)9-15)14-5-3-2-4-6-14/h2-10,12-13,24H,11H2,1H3 INCHIAUX=DWVVDAZSPHZJRO-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271256 SCANS=91 51.769562 2853.780029 67.018639 34187.300781 69.034286 28916.539062 77.706863 3416.429932 87.008087 16072.669922 92.553413 10275.849609 97.028862 423976.5625 100.637383 3117.570068 103.054604 5958.450195 121.04528 9903.830078 124.780411 4013.199951 125.004539 8977.25 125.023453 1335692.625 125.042633 11059.900391 126.031197 72923.21875 127.039413 3896.959961 131.080139 3165.100098 142.397583 3573.820068 143.03389 133699.0625 159.060455 7483.72998 171.060135 7130.160156 177.069778 33218.808594 178.077545 255381.421875 179.085358 384526.15625 183.060364 80067.648438 184.068115 163653.296875 185.075409 4657.410156 196.068741 10281.299805 196.704803 3806.649902 197.058502 8153.870117 197.076233 82309.289062 197.094376 7209.569824 197.766647 4242.859863 198.083817 8572.549805 198.83255 3789.570068 199.091675 728842.0625 200.096176 5434.350098 203.085907 7496.689941 209.076309 7884.529785 211.091675 5572.569824 217.100143 6015.419922 218.987839 4002.469971 221.076492 4123.52002 222.083206 3931.649902 223.091324 13309.639648 225.106339 5270.859863 229.099655 9385.599609 234.08403 6288.5 235.09137 10084.610352 237.107376 16756.380859 239.085785 12413.509766 244.088791 23169.390625 249.107483 14204.589844 251.085236 6288.919922 253.102829 6201.640137 257.097168 5789.529785 259.091797 9854.490234 262.076874 4575.790039 271.076874 21170.039062 277.102173 29695.390625 281.095795 9528.040039 295.112152 15961.389648 305.09729 13658.889648 309.089447 4827.720215 323.107361 187378.625 325.120453 5282.930176 369.112854 939117.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271257 PEPMASS=168.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-(4-chlorophenyl)cyclopropanamine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1(CC1)c2ccc(Cl)cc2 INCHI=InChI=1S/C9H10ClN/c10-8-3-1-7(2-4-8)9(11)5-6-9/h1-4H,5-6,11H2 INCHIAUX=MUJWLBCYTZYEQA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271257 SCANS=92 50.39431 29600.470703 51.024158 74705.953125 51.627819 31005.669922 52.116402 29627.419922 53.233971 32364.560547 56.05043 208621.34375 58.801868 32375.720703 60.542149 34516.011719 63.02383 77482.703125 65.039551 61290.160156 70.065819 40228.058594 70.916283 36637.5 89.039413 111456.03125 91.054909 471257.0 92.551331 87541.21875 115.022903 53898.140625 115.037933 157522.953125 115.054611 26153478.0 115.06752 112182.953125 115.071602 211510.5625 116.045258 318473.40625 116.048782 217555.015625 116.062393 43580792.0 116.075974 270783.09375 116.079483 307317.375 116.084106 123745.570312 117.057167 253427.109375 118.066032 69301.773438 122.850166 48205.210938 125.015823 248873.125 132.080872 851863.9375 133.064911 3987877.5 133.088608 1989622.875 143.060471 3087281.25 143.069519 39956.300781 149.015549 781304.25 150.984024 65101.339844 151.00563 485461.875 151.010666 378323.0625 151.030975 69302368.0 151.050995 391489.875 151.056305 510636.28125 151.06366 222050.21875 151.070755 80792.351562 153.034302 545290.0 168.057465 13273397.0 168.086624 86839.40625 168.157745 604662.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016271258 PEPMASS=228.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-bromo-4-aminothieno[3,2-C]pyridine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1nccc2scc(Br)c12 INCHI=InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) INCHIAUX=NRVPVUKWJYSNTO-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271258 SCANS=93 51.29052 172694.46875 57.234749 1273339.5 57.481079 197199.203125 58.12949 234497.21875 74.925041 206619.359375 92.548912 454572.34375 92.554321 472790.1875 105.045059 222714.125 105.987633 237402.78125 122.006233 451231.96875 123.013893 3727221.5 126.024712 1443696.0 132.998093 3436064.5 150.024689 46461488.0 165.01152 653255.9375 193.159775 286819.90625 211.916382 15510092.0 211.93222 398025.4375 228.895706 3442313.0 228.90564 2670811.5 228.943008 532223104.0 228.97995 2823241.5 228.990906 3279427.75 229.031754 369748.40625 229.042801 381015.75 229.926956 39500512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271259 PEPMASS=262.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,4,6-tri-tert-butylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 INCHIAUX=REJGDSCBQPJPQT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271259 SCANS=94 52.11916 68903.84375 57.070839 3642076.75 57.073711 163031.515625 61.980621 74352.0625 65.561768 364390.75 67.364464 65778.5625 70.776009 79429.476562 92.549393 286112.625 92.555809 122787.859375 105.069962 115717.59375 119.08548 114497.859375 133.100662 200619.546875 134.096268 360276.375 143.636246 86311.59375 147.11702 623881.625 150.12677 108238.578125 161.132324 160322.25 173.132141 178019.4375 174.127777 140174.9375 187.147751 200124.4375 189.164368 144325.875 190.158997 1111426.875 203.179504 6942723.0 203.194107 152114.75 205.182663 142221.5 206.190323 352726.3125 216.174667 333782.1875 217.195114 560770.375 228.886612 91280.640625 230.190109 853594.25 231.200394 134669.375 232.205414 338275.34375 246.221588 15215772.0 247.224609 1088864.75 261.847382 85341.429688 262.161316 162515.25 262.194489 1084663.875 262.206726 760871.625 262.252869 160198736.0 262.299072 1049813.875 262.310516 1220590.375 262.327606 387090.5 262.34317 185257.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016271260 PEPMASS=163.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-amino-2-(trifluoromethyl)pyridine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(nc1)C(F)(F)F INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2 INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271260 SCANS=95 50.85923 9456.849609 51.883789 9523.540039 52.329609 9695.490234 58.093231 9363.580078 64.089813 11351.910156 66.034897 23379.880859 68.996384 10348.019531 70.762451 11244.620117 74.03907 10602.530273 77.647499 11492.05957 83.697502 10648.450195 83.947762 12299.370117 86.919571 12099.209961 92.553772 61094.480469 93.045036 61196.789062 93.156143 11458.780273 94.053864 13352.860352 104.661041 11480.169922 111.055641 318652.5625 116.030777 71708.453125 120.661118 10888.150391 123.03566 130539.523438 123.939423 12828.669922 129.043121 11491.44043 130.56485 10756.040039 142.992859 22035.990234 142.997467 22236.330078 143.011429 55046.351562 143.018326 197039.671875 143.022919 144612.265625 143.041611 24779460.0 143.060181 143680.953125 143.065018 180203.859375 143.071548 55635.261719 143.078583 46563.820312 162.987549 21879.380859 163.019165 146669.65625 163.025726 100374.84375 163.047714 21436936.0 163.070206 127406.632812 163.076096 136028.25 163.084412 52756.441406 163.092789 33378.378906 167.779495 13298.709961 184.068176 14800.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016271261 PEPMASS=190.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CNCc1ccc(cc1)C(F)(F)F INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3 INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271261 SCANS=96 50.016201 49767.398438 51.023979 51069.789062 57.010941 41283.378906 57.014519 47611.328125 62.461391 41502.269531 63.023998 131252.390625 68.793121 60067.058594 68.995529 57761.769531 74.700859 52466.070312 83.030128 157507.78125 89.039497 139920.125 90.047623 214282.421875 92.551804 109562.039062 109.045197 9069207.0 112.581879 56322.789062 119.028618 75292.203125 139.035568 1223264.0 147.036224 301635.53125 158.072403 94268.109375 158.97551 84160.242188 158.983414 230641.9375 158.990738 112624.117188 158.998627 330561.40625 159.006378 750551.0625 159.013916 1870754.375 159.020447 1201922.625 159.041656 275274400.0 159.063278 1784359.75 159.068832 1889472.375 159.077316 591128.5 159.084747 323696.4375 159.092697 262413.375 160.02037 82907.726562 190.047943 349428.625 190.083832 58935200.0 190.111664 321317.09375 190.119492 346992.40625 200.0681 1292649.5 200.849609 77202.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016271262 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271262 SCANS=97 52.51746 1854.839966 53.003101 2006.469971 56.455742 1498.180054 57.068211 3218.419922 57.07082 44355.160156 65.039612 4007.280029 65.827118 1657.560059 67.560097 1705.449951 89.03978 2571.459961 90.047081 5045.069824 91.050041 2439.02002 91.054863 147510.828125 91.063347 3048.810059 92.554512 5936.359863 93.057823 22917.470703 94.065742 589966.4375 94.078247 3175.709961 95.050011 12966.259766 105.045486 3599.050049 105.070427 25796.519531 106.065651 23806.740234 107.073372 65406.300781 108.081383 2768.26001 115.05513 2245.129883 133.065048 25179.660156 135.104568 10467.459961 149.12085 4345.5 150.045685 2495.5 150.055984 3979.0 150.067139 7894.459961 150.08049 3080.669922 150.089172 5406.189941 150.095276 13087.599609 150.102905 33818.949219 150.10817 29018.269531 150.127869 4826043.5 150.160553 10315.719727 151.112106 9536.269531 161.107254 14751.980469 168.138962 2563.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016271263 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271263 SCANS=98 51.00478 2063.790039 51.023899 3565.070068 53.039768 2822.820068 55.055092 15551.900391 55.659672 2179.209961 57.0709 12517.759766 65.039673 6067.350098 74.097092 3232.47998 74.249268 2914.459961 77.039719 8495.120117 79.055054 4922.459961 91.05484 540631.0 92.549843 16547.119141 93.057854 63044.898438 94.065742 55150.308594 95.049744 2969.550049 103.054832 3816.889893 105.070351 83521.070312 106.065567 731169.0 115.054832 12836.370117 117.070297 37158.839844 118.065918 4156.319824 119.07309 42235.648438 120.081047 23533.769531 132.081238 15661.099609 133.065079 55024.238281 134.06926 8621.320312 134.07547 27488.820312 134.079697 25098.160156 134.096558 3725552.5 134.113602 16053.94043 134.117905 25282.300781 134.123657 8566.009766 135.09877 16166.769531 149.120651 4542.370117 150.055267 3963.050049 150.067734 5969.430176 150.073456 4357.330078 150.088531 12994.360352 150.095108 25819.960938 150.102936 68125.601562 150.127823 10564819.0 150.153412 67907.351562 150.160278 26414.720703 150.17453 6931.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016271264 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271264 SCANS=99 51.023861 19515.699219 53.039509 24097.539062 54.33271 18685.660156 57.067841 26158.679688 57.07077 875980.625 57.073231 14789.05957 66.000572 18690.519531 66.713707 20866.779297 72.045067 56860.589844 78.251823 23650.279297 79.05484 24262.650391 91.054779 404080.4375 92.550568 72828.40625 93.057678 41091.488281 93.070442 63585.121094 94.065697 2822391.0 94.07 47243.828125 95.049698 71935.5625 103.054489 31881.419922 105.03392 450868.71875 105.044853 35619.328125 105.070267 615180.0 105.587852 24316.279297 115.054604 75163.3125 117.070152 91267.828125 118.07798 499152.84375 131.085495 84293.648438 133.065109 247577.375 133.101059 44710.929688 134.096573 254014.78125 135.104462 1883231.125 144.16185 24863.009766 150.054855 47945.378906 150.067459 589377.25 150.092682 311766.0625 150.102783 275489.71875 150.127777 55458472.0 150.153214 353591.8125 150.174637 56949.640625 151.111496 86604.367188 161.107681 147454.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016271265 PEPMASS=150.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@H]1[C@@H](O)Cc2ccccc12 INCHI=InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1 INCHIAUX=LOPKSXMQWBYUOI-DTWKUNHWSA-N PUBMED=OH_IBU_new_amine.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271265 SCANS=100 51.0238 1300.02002 51.89616 1201.640015 57.070801 7966.859863 59.076012 1495.030029 63.728119 1356.579956 77.039253 3765.110107 79.054893 9512.860352 91.054993 17943.910156 92.554092 4883.509766 93.057487 8369.839844 94.065689 61802.378906 95.049637 3500.659912 103.054642 8872.419922 105.03437 1836.280029 105.070312 1032116.1875 105.085083 6764.379883 107.073227 5775.310059 108.074081 2950.659912 108.081108 48542.089844 115.054199 2265.610107 117.057297 10563.790039 120.044662 77191.078125 120.053398 3011.5 121.839996 1530.959961 132.080887 21226.550781 133.064865 42223.71875 135.067963 59213.171875 135.104187 7503.22998 145.744614 1639.829956 150.056244 2364.899902 150.066406 7133.939941 150.091431 466227.0 150.101089 9616.709961 150.127716 702448.3125 150.152451 4503.680176 161.107132 2709.889893 168.890579 1952.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016271266 PEPMASS=150.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@H]1[C@@H](O)Cc2ccccc12 INCHI=InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1 INCHIAUX=LOPKSXMQWBYUOI-DTWKUNHWSA-N PUBMED=OH_IBU_new_amine.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271266 SCANS=101 50.016151 2130.209961 51.021801 1286.660034 51.023891 3938.610107 51.480228 1382.22998 53.039501 3791.810059 55.016319 3336.300049 55.018768 47962.859375 63.024101 1815.719971 65.039436 3858.97998 70.344337 1470.609985 74.097076 2630.790039 77.038872 10516.959961 79.050293 3083.27002 79.054947 82001.890625 86.096703 3015.879883 90.046272 2311.939941 91.054863 202659.34375 91.063019 2722.77002 92.551628 3480.300049 95.049606 27710.699219 103.054703 87569.96875 103.061531 4187.02002 105.03389 4163.810059 105.045273 7556.75 105.070328 1024965.125 105.085167 7765.580078 115.054543 294439.03125 132.057388 4342.810059 133.014664 4388.370117 133.026093 8286.339844 133.031799 9258.290039 133.043762 51624.761719 133.048523 38301.710938 133.064896 8455900.0 133.08136 49997.578125 133.085846 54311.980469 133.092056 21477.890625 133.097839 11250.790039 133.10466 4992.149902 133.109375 7795.77002 144.021591 3080.73999 150.055145 7058.029785 150.091431 65346.738281 150.10231 2217.169922 150.126602 3962.340088 151.075348 187864.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016271267 PEPMASS=260.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=primaquine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:812 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271267 SCANS=102 52.17971 7833.549805 58.066231 8175.430176 67.055153 7351.259766 69.070709 548238.9375 72.081718 9944.580078 74.944252 7292.299805 84.081673 8278.410156 86.086258 31291.880859 86.097099 4661012.5 92.553787 19490.210938 104.519829 7418.290039 105.070129 9017.69043 107.04995 7149.330078 108.052658 8858.120117 115.086853 11772.469727 123.09201 11012.990234 123.23455 7201.549805 129.102386 59903.269531 130.106003 21224.679688 131.085617 38537.589844 132.068207 73710.851562 132.089096 55685.820312 144.067932 40075.320312 145.065811 8512.099609 145.075516 35452.089844 147.066299 8191.669922 156.149567 11657.30957 159.067429 12124.910156 159.116974 20270.660156 160.063293 96514.0 160.076004 13923.599609 172.062943 23147.970703 173.071625 14028.839844 174.054993 16656.789062 174.078827 187694.875 175.086609 3120662.0 175.11795 19241.380859 186.079071 30166.689453 187.06929 11718.799805 187.086533 444606.6875 187.105255 11153.610352 187.111755 18056.980469 199.086533 12379.320312 201.101929 14409.339844 213.931747 8618.219727 226.107727 10081.099609 233.129272 8064.140137 241.133377 437398.875 243.149139 1737668.625 260.055817 8961.620117 260.121735 25191.849609 260.175964 381773.0 260.257355 77194.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016271268 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methoxy-4-nitroaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(ccc1N)[N+]([O-])=O INCHI=InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3 INCHIAUX=GVBHRNIWBGTNQA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271268 SCANS=103 53.03936 1176.569946 60.51503 1048.859985 67.054863 3459.439941 68.050262 1462.810059 71.049957 2132.840088 80.013702 1939.25 83.037331 2388.530029 87.664078 1368.22998 88.922562 1022.450012 91.042122 5843.180176 91.533279 1294.670044 92.050079 4012.959961 92.551117 2566.26001 93.057762 3977.080078 93.616882 1405.25 94.029121 1986.439941 94.065712 8664.459961 95.013382 2287.669922 95.037148 1353.900024 95.049812 6804.450195 96.04496 2452.330078 97.325539 1361.410034 98.060493 1518.170044 98.261047 1133.150024 99.044487 3013.350098 105.044861 2259.530029 107.03688 3805.860107 108.0448 9613.75 110.023712 2252.860107 111.031853 54176.621094 111.067993 1345.280029 116.058006 3107.030029 117.065727 3348.26001 118.035019 3187.800049 122.023811 3501.060059 122.060181 46023.25 123.068031 45596.679688 124.039642 10579.19043 125.047043 7127.910156 126.055489 2912.399902 128.01944 4553.52002 136.04541 3047.600098 137.034225 1474.670044 138.054962 3532.919922 139.025986 2481.370117 140.059692 1530.140015 140.070541 27128.650391 140.924515 1252.719971 146.029984 5586.890137 152.024307 1824.51001 152.033142 8622.120117 152.036499 8589.450195 152.057999 869247.8125 152.083191 5547.540039 152.090607 1490.959961 154.037247 28015.039062 155.057648 71108.242188 164.039825 1503.650024 169.060715 286992.75 169.090958 1975.76001 169.133072 14803.400391 189.342438 1286.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016271269 PEPMASS=336.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tritylaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(cc1)C(c2ccccc2)(c3ccccc3)c4ccccc4 INCHI=InChI=1S/C25H21N/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,26H2 INCHIAUX=XYHDHXBLSLSXSR-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271269 SCANS=104 60.945068 90878.359375 64.309593 76052.242188 66.047218 95612.976562 71.352692 80658.929688 84.042473 126918.242188 91.054779 532231.8125 92.549911 389162.25 93.057907 820469.3125 115.054291 185708.21875 125.047401 841889.75 141.070511 107521.1875 164.062271 102170.703125 165.069901 21728548.0 167.085449 193388.75 180.080688 4099088.0 191.086014 171528.890625 202.077637 512286.59375 215.085449 1523803.875 226.077911 134810.421875 227.085068 420546.8125 228.075821 70522.078125 228.093216 3635373.75 228.116165 130965.203125 239.085693 335412.46875 240.093323 250436.9375 241.075775 102642.1875 241.082336 87521.953125 241.100906 4922071.0 241.125641 155612.171875 242.10881 6259153.0 242.134262 204225.015625 243.11702 8774019.0 258.127655 7868986.0 259.13501 811621.8125 274.098633 6360107.0 274.129425 189193.375 304.125946 104165.09375 305.582825 97954.046875 305.92572 106031.953125 336.090393 566781.8125 336.107819 383262.03125 336.174438 72494088.0 336.241913 394259.59375 336.257996 511367.6875 336.332733 180685.375 END IONS BEGIN IONS TITLE=CCMSLIB00016271270 PEPMASS=214.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(C(O)c1ccccc1)c2ccccc2 INCHI=InChI=1S/C14H15NO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14,16H,15H2 INCHIAUX=GEJJWYZZKKKSEV-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271270 SCANS=105 50.016251 33934.070312 51.024059 69328.953125 53.00325 12560.25 53.039532 84979.109375 55.018719 6061.759766 58.066051 5294.930176 61.00824 3976.01001 62.016331 5880.580078 63.02401 13995.259766 65.039268 28518.730469 76.031563 15542.509766 77.034607 6699.839844 77.039101 291156.5 79.055191 8882.129883 81.033981 29567.429688 89.039558 13894.519531 90.046623 9694.080078 91.03009 5938.109863 91.032677 11119.030273 91.036377 13414.80957 91.039627 29345.769531 91.042992 73356.257812 91.045448 74654.421875 91.054863 11652044.0 91.064087 50713.378906 91.066742 84568.023438 91.070122 25101.289062 91.073418 15188.75 92.058067 11812.730469 92.55201 7219.77002 93.070374 10769.25 95.037102 10100.5 95.049683 1494099.125 97.040047 49114.140625 104.02578 10317.080078 104.049957 70719.546875 104.513634 6993.859863 104.928108 4899.209961 105.003578 12531.280273 105.006348 29854.529297 105.010948 35386.210938 105.015022 79308.90625 105.019173 208210.0625 105.022614 184430.53125 105.03392 30261566.0 105.041962 130879.460938 105.045509 297307.625 105.048592 170054.140625 105.065659 15829.719727 105.069 10892.540039 105.172791 6450.970215 105.558067 8185.310059 107.05024 5606.370117 117.05735 12095.349609 118.056633 9045.540039 118.065453 315408.5 118.073982 11534.660156 119.049423 1365346.5 119.067467 16796.199219 123.0923 5792.439941 125.034393 48352.019531 133.071487 8570.980469 136.111008 7136.459961 152.063248 6289.660156 153.070862 5263.109863 177.069931 28801.339844 178.045441 8088.169922 178.077698 1043065.75 178.120865 8364.259766 179.08551 1422263.625 180.089462 38145.339844 196.074905 15873.290039 196.112152 2161233.25 196.142288 8234.459961 196.149673 16750.529297 197.025803 8774.089844 197.047516 33185.890625 197.057999 82883.148438 197.066803 61007.988281 197.096161 12117651.0 197.111572 358563.5 197.128494 24286.759766 197.134079 78728.0 197.155594 14600.349609 213.985443 9167.759766 214.072006 14335.599609 214.09967 9826.969727 214.120773 39642.359375 220.110016 7186.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016271271 PEPMASS=268.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC\C=C/CCCCCCCCN INCHI=InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9- INCHIAUX=QGLWBTPVKHMVHM-KTKRTIGZSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271271 SCANS=106 53.039249 73573.179688 55.051102 55947.960938 55.055168 3029100.25 57.070789 1076189.0 67.054909 115710.898438 67.074173 83976.460938 69.070717 4935540.5 69.074631 68163.0 71.086388 765496.125 74.67485 53109.488281 75.24276 48942.769531 78.80854 51701.160156 81.070686 118912.039062 83.08622 4637865.0 83.090599 64017.378906 83.093452 94834.242188 85.101891 526471.5625 89.345619 52943.609375 92.217178 53379.910156 92.548798 109495.179688 92.554657 137423.875 95.086014 102981.3125 97.101723 3358665.0 97.10701 52206.25 104.922501 48677.570312 111.117271 942643.5 125.132751 188025.203125 156.925262 58923.480469 241.006927 55669.949219 254.78186 60468.980469 255.893616 63758.410156 268.240143 243608.203125 268.299805 33221006.0 268.347504 188739.6875 268.359558 232492.0 268.376343 93907.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016271272 PEPMASS=228.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-aminopentadecane (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCN INCHI=InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3 INCHIAUX=JPZYXGPCHFZBHO-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271272 SCANS=107 53.42585 42016.109375 54.5158 36993.71875 55.055389 92510.703125 57.06641 92303.070312 57.06781 104648.210938 57.07082 7215096.0 62.4221 43687.738281 69.07074 72250.71875 71.082207 63241.199219 71.086349 5650365.5 83.086304 62894.839844 85.094276 76043.507812 85.097717 42788.078125 85.10186 4475314.5 85.109467 70272.109375 92.549202 117894.992188 94.577713 47854.210938 99.117493 218268.640625 183.466446 49449.511719 228.208694 100146.3125 228.221939 350378.125 228.268616 45134980.0 228.304993 126648.367188 228.31601 307743.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016271273 PEPMASS=159.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Methyl 2-aminothiazole-5-carboxylate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C1=CN=C(N)S1)OC INCHI=InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7) INCHIAUX=UJNNCGWBDJHCEM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271273 SCANS=108 51.433762 2764.199951 51.975471 3019.330078 52.875069 3031.659912 55.935421 2998.659912 56.050419 63459.871094 56.980259 2998.689941 57.045582 15119.25 57.058392 7152.089844 57.988171 12845.69043 58.029812 3065.629883 58.98357 3595.600098 58.995869 16163.849609 59.014061 18592.910156 59.98851 3309.899902 59.9911 149059.625 59.994171 7797.160156 60.081718 43816.121094 61.011581 10517.80957 68.013931 1158837.0 68.021347 6389.040039 70.995644 3760.72998 71.06118 31068.439453 71.578857 3506.620117 71.990852 8705.839844 72.045212 48906.820312 72.998528 29966.019531 73.007309 8997.629883 73.011459 211204.25 73.014671 3271.860107 73.015762 4545.140137 73.71994 3101.879883 74.002388 4403.330078 74.006699 142889.65625 74.010979 4461.459961 74.060806 9265.230469 74.097321 4201.419922 77.637451 3144.810059 82.053291 8742.620117 84.974953 14005.839844 86.006882 3498.870117 87.055817 5985.149902 88.016701 4663.779785 88.022163 85891.257812 88.03997 32930.109375 89.006279 14407.910156 90.055542 47528.5 90.976891 8049.379883 92.548553 5577.069824 92.554466 9577.69043 97.994133 8711.900391 98.006233 10328.790039 99.001587 79637.242188 99.055969 22534.019531 99.986763 3478.530029 100.009468 811131.9375 100.039757 320963.90625 101.017372 22291.189453 113.017067 15111.540039 115.032982 74164.03125 115.050377 15164.910156 117.001007 54089.570312 118.050453 27794.859375 126.996246 352096.8125 132.010956 21100.919922 143.998459 24592.460938 145.006653 376712.125 145.01561 6207.209961 158.941299 7166.790039 158.970444 18490.429688 158.979004 19705.859375 158.98703 44628.789062 158.994644 158420.609375 159.000351 80695.210938 159.022308 23119914.0 159.043915 189695.515625 159.049316 178849.375 159.057693 64031.898438 159.065216 35269.878906 159.072205 13935.589844 159.081635 14202.290039 159.09581 6950.109863 159.112473 35492.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016271274 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271274 SCANS=109 52.51746 1854.839966 53.003101 2006.469971 56.455742 1498.180054 57.068211 3218.419922 57.07082 44355.160156 65.039612 4007.280029 65.827118 1657.560059 67.560097 1705.449951 89.03978 2571.459961 90.047081 5045.069824 91.050041 2439.02002 91.054863 147510.828125 91.063347 3048.810059 92.554512 5936.359863 93.057823 22917.470703 94.065742 589966.4375 94.078247 3175.709961 95.050011 12966.259766 105.045486 3599.050049 105.070427 25796.519531 106.065651 23806.740234 107.073372 65406.300781 108.081383 2768.26001 115.05513 2245.129883 133.065048 25179.660156 135.104568 10467.459961 149.12085 4345.5 150.045685 2495.5 150.055984 3979.0 150.067139 7894.459961 150.08049 3080.669922 150.089172 5406.189941 150.095276 13087.599609 150.102905 33818.949219 150.10817 29018.269531 150.127869 4826043.5 150.160553 10315.719727 151.112106 9536.269531 161.107254 14751.980469 168.138962 2563.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016271275 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271275 SCANS=110 51.00478 2063.790039 51.023899 3565.070068 53.039768 2822.820068 55.055092 15551.900391 55.659672 2179.209961 57.0709 12517.759766 65.039673 6067.350098 74.097092 3232.47998 74.249268 2914.459961 77.039719 8495.120117 79.055054 4922.459961 91.05484 540631.0 92.549843 16547.119141 93.057854 63044.898438 94.065742 55150.308594 95.049744 2969.550049 103.054832 3816.889893 105.070351 83521.070312 106.065567 731169.0 115.054832 12836.370117 117.070297 37158.839844 118.065918 4156.319824 119.07309 42235.648438 120.081047 23533.769531 132.081238 15661.099609 133.065079 55024.238281 134.06926 8621.320312 134.07547 27488.820312 134.079697 25098.160156 134.096558 3725552.5 134.113602 16053.94043 134.117905 25282.300781 134.123657 8566.009766 135.09877 16166.769531 149.120651 4542.370117 150.055267 3963.050049 150.067734 5969.430176 150.073456 4357.330078 150.088531 12994.360352 150.095108 25819.960938 150.102936 68125.601562 150.127823 10564819.0 150.153412 67907.351562 150.160278 26414.720703 150.17453 6931.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016271276 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271276 SCANS=111 51.023861 19515.699219 53.039509 24097.539062 54.33271 18685.660156 57.067841 26158.679688 57.07077 875980.625 57.073231 14789.05957 66.000572 18690.519531 66.713707 20866.779297 72.045067 56860.589844 78.251823 23650.279297 79.05484 24262.650391 91.054779 404080.4375 92.550568 72828.40625 93.057678 41091.488281 93.070442 63585.121094 94.065697 2822391.0 94.07 47243.828125 95.049698 71935.5625 103.054489 31881.419922 105.03392 450868.71875 105.044853 35619.328125 105.070267 615180.0 105.587852 24316.279297 115.054604 75163.3125 117.070152 91267.828125 118.07798 499152.84375 131.085495 84293.648438 133.065109 247577.375 133.101059 44710.929688 134.096573 254014.78125 135.104462 1883231.125 144.16185 24863.009766 150.054855 47945.378906 150.067459 589377.25 150.092682 311766.0625 150.102783 275489.71875 150.127777 55458472.0 150.153214 353591.8125 150.174637 56949.640625 151.111496 86604.367188 161.107681 147454.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016271277 PEPMASS=164.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-Pentylaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(CCCCC)C=C1 INCHI=InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 INCHIAUX=DGFTWBUZRHAHTH-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271277 SCANS=112 55.055119 85459.59375 58.54335 41032.589844 66.782539 34866.050781 68.819633 37460.730469 71.086372 91313.789062 77.039162 53984.269531 79.054909 45101.300781 87.821907 35370.070312 90.047173 96760.3125 91.050056 33249.488281 91.054802 2433751.5 92.550171 378500.3125 92.556389 76303.679688 93.057442 210067.09375 94.065666 7479168.5 95.049751 124608.976562 105.045197 49052.101562 105.070343 364281.78125 106.065437 606956.125 107.073547 1207406.375 120.081337 45908.308594 144.04425 54921.570312 164.106339 207549.84375 164.114792 538329.875 164.121109 527900.5625 164.143372 84638896.0 164.16629 383575.625 164.172531 511535.34375 164.197266 98841.742188 175.123276 95070.429688 182.153702 45998.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016271278 PEPMASS=332.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_6-fluoro-2-aminophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cccc(F)c1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22FNO3/c1-11(2)17(22)14-9-7-13(8-10-14)12(3)19(24)21-16-6-4-5-15(20)18(16)23/h4-12,17,22-23H,1-3H3,(H,21,24) INCHIAUX=DCGFUQOCVHKJNI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271278 SCANS=113 51.024101 1943.430054 53.039471 2921.52002 55.052792 4363.700195 55.055199 47168.488281 58.997799 1608.089966 63.04987 1447.530029 65.039642 1658.719971 71.049957 7394.200195 73.06562 98421.960938 73.069817 3689.040039 74.527847 1621.949951 77.039749 2493.100098 78.537369 2737.370117 79.054939 11547.25 80.050369 3951.459961 81.070717 4658.930176 89.356697 1765.920044 91.054871 60676.460938 91.060516 3815.090088 92.54818 4943.279785 92.554367 9828.980469 94.149971 1712.77002 98.040283 4503.279785 103.054657 9114.049805 104.062332 2776.149902 104.476486 1825.02002 105.070374 500679.78125 106.656174 2001.170044 107.049568 6089.410156 108.044838 21627.650391 109.028419 4986.27002 110.040947 2700.629883 111.02462 3709.929932 113.903526 2144.300049 115.054413 9177.849609 117.070267 219037.734375 119.085869 502721.9375 121.065002 3319.790039 126.035263 44450.769531 126.204918 1708.380005 127.043449 4105.319824 128.036942 2903.189941 128.043259 3101.469971 128.050842 202636.09375 129.070221 8433.80957 130.078094 5083.560059 131.085724 42601.359375 132.093994 3411.25 133.065079 3598.679932 133.101364 49272.238281 134.07283 42745.148438 135.080765 9666.730469 136.695862 1910.459961 139.479492 1972.819946 140.050735 5293.700195 142.045456 2045.300049 144.093719 10337.629883 145.064789 13206.849609 146.879349 2348.840088 154.029724 33814.230469 154.066406 12792.459961 157.10112 3552.719971 159.08197 5702.379883 159.089981 11293.759766 159.116928 1609955.625 159.138718 4629.640137 159.144531 12298.889648 160.120193 5305.120117 161.132492 112370.742188 177.115051 1694.069946 177.127411 84105.046875 182.097626 46892.738281 187.111755 20034.380859 230.66803 6628.950195 256.113464 1939.670044 260.108246 81487.5 272.108429 15715.129883 286.123047 5246.569824 296.14447 3731.139893 314.080566 5956.959961 314.154968 968800.5 332.214844 5382.200195 354.533478 2357.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016271279 PEPMASS=349.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_6-fluoro-2-aminophenol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cccc(F)c1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22FNO3/c1-11(2)17(22)14-9-7-13(8-10-14)12(3)19(24)21-16-6-4-5-15(20)18(16)23/h4-12,17,22-23H,1-3H3,(H,21,24) INCHIAUX=DCGFUQOCVHKJNI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271279 SCANS=114 54.06641 1428.660034 54.30888 1566.060059 54.796741 1495.51001 55.05521 12276.320312 68.622482 1388.109985 73.062424 1687.609985 73.06559 20380.289062 79.055 2047.829956 80.810013 1622.930054 91.054893 11934.709961 92.553719 6548.470215 105.07032 122651.25 108.044769 2483.570068 109.028473 2388.360107 109.945374 1572.109985 117.07016 46643.609375 117.078362 2445.399902 119.076973 3226.060059 119.085793 110429.65625 126.035019 7452.140137 127.086456 2928.030029 128.050812 49837.949219 131.085907 10922.669922 133.10144 9094.650391 134.072739 11122.040039 140.050797 2189.060059 144.093887 2027.300049 145.06517 3588.379883 145.098389 2735.139893 154.029633 6926.890137 154.066376 2750.209961 159.041687 4753.919922 159.089783 2229.300049 159.116852 440377.5625 161.132355 36349.03125 163.902496 1477.859985 167.634964 1565.660034 174.090424 2028.829956 177.127472 26569.480469 182.097702 11723.889648 187.111664 11319.429688 232.169632 5751.700195 241.460281 1917.180054 256.260834 1748.369995 260.108246 23219.869141 269.542389 2208.0 272.108643 5164.669922 281.295532 2509.649902 314.154816 589106.6875 332.164062 3485.530029 349.186737 13040.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016271280 PEPMASS=391.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-Bromo-1,2-benzenediamine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc(Br)ccc1N)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H23BrN2O2/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)22-17-10-15(20)8-9-16(17)21/h4-12,18,23H,21H2,1-3H3,(H,22,24) INCHIAUX=GQMWTEKWFUWJEG-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271280 SCANS=115 50.998161 1533.0 54.842251 1817.719971 56.972969 1660.949951 66.819832 1773.040039 67.334084 1530.319946 71.046982 1630.410034 71.049957 17440.75 72.88134 1737.410034 79.054901 6663.089844 91.054733 15204.259766 92.553383 8565.25 97.796051 3905.580078 105.070312 97028.226562 105.076553 1878.800049 107.049477 9125.269531 107.085587 4366.279785 108.068497 6545.540039 110.272186 1994.060059 111.08036 1663.5 115.054008 3440.879883 117.07016 29524.609375 119.086258 2398.939941 121.028763 2030.560059 121.064934 2753.780029 131.08551 5660.470215 133.064804 4650.549805 133.101532 2702.280029 134.072678 90461.117188 135.080444 17218.460938 145.064987 5933.100098 149.023483 28050.199219 159.080261 2105.23999 159.116806 328406.09375 177.127335 409517.15625 186.969513 2549.370117 186.986572 88424.367188 187.11171 26930.359375 196.07518 2015.689941 207.107788 1978.089966 222.102859 4136.709961 237.11319 3020.409912 254.080795 2757.199951 273.125549 7517.680176 281.108337 2185.189941 283.110046 4839.819824 284.117798 7398.25 287.140839 4492.350098 288.149994 5833.970215 297.124817 6987.77002 298.134369 32510.380859 299.127899 31965.859375 299.173065 1826.589966 313.14444 46122.140625 314.152222 16167.339844 355.079926 6222.439941 364.178711 2868.27002 365.460754 2311.409912 373.091064 26590.529297 373.154846 4126.350098 374.163666 8325.19043 375.159454 25846.820312 376.16922 5651.060059 389.17514 9230.299805 390.186096 3504.810059 391.054291 5446.0 391.191406 1953673.875 391.276428 7900.399902 391.297607 12418.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016271281 PEPMASS=289.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Cyclopropanecarboximidamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=N)C1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O2/c1-10(2)15(20)13-6-4-12(5-7-13)11(3)17(21)19-16(18)14-8-9-14/h4-7,10-11,14-15,20H,8-9H2,1-3H3,(H2,18,19,21) INCHIAUX=LNVNCGGOCQFYKU-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271281 SCANS=116 57.474651 2009.790039 65.002792 2665.850098 68.050308 85320.398438 71.049896 23334.220703 72.045326 7427.100098 79.054993 6147.589844 85.066078 7961.52002 85.076721 1457291.375 85.085007 8248.19043 85.087257 9443.400391 86.060944 21001.529297 90.977333 7894.910156 91.054901 13095.089844 92.549812 9242.330078 93.070374 4459.129883 98.072197 3566.370117 102.892632 2927.800049 105.070297 137756.65625 107.049591 18355.570312 107.085968 4758.459961 108.052322 3341.639893 116.648643 2449.25 117.07029 14797.740234 119.0858 6381.399902 121.064957 5719.180176 123.091759 6393.149902 129.102371 7229.339844 131.085663 25360.509766 132.080841 2695.610107 133.065002 8177.350098 133.101074 4461.649902 134.072708 110648.226562 135.08075 22564.039062 149.131195 2792.52002 150.091263 17544.960938 159.113586 36302.96875 162.091782 6309.189941 166.052429 3438.969971 176.080719 3536.5 177.127426 446159.6875 178.078171 2847.919922 183.07933 34626.371094 186.128113 5367.939941 187.111771 7793.0 192.588867 2814.419922 193.063431 12385.30957 194.071259 3813.620117 199.063339 3223.219971 204.138214 28626.019531 209.081741 5084.819824 210.089996 129854.34375 220.932968 3876.409912 220.969055 3894.100098 221.129791 3195.179932 222.149292 4400.819824 234.12413 17416.669922 241.133362 5828.899902 242.079605 30876.890625 248.989624 3302.780029 261.996368 18128.599609 271.980835 8814.519531 272.988159 7340.060059 288.000549 6548.75 289.008209 883821.8125 289.075623 4589.129883 289.116638 11764.320312 289.155457 8484.570312 289.190887 651891.75 289.256622 3779.070068 290.012268 4632.350098 309.734833 2886.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016271282 PEPMASS=348.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-amino-5-chlorophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1ccc(Cl)cc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22ClNO3/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)21-16-9-8-15(20)10-17(16)22/h4-12,18,22-23H,1-3H3,(H,21,24) INCHIAUX=FAFBRINYCBXXMN-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271282 SCANS=117 52.332909 1415.160034 55.0527 3257.159912 55.055149 33505.441406 55.057671 3517.909912 57.070881 1756.52002 68.050369 1975.329956 71.049873 7718.569824 72.728813 1559.819946 73.061333 2048.290039 73.065567 75915.648438 73.06971 2107.169922 73.076576 1736.589966 79.054848 9589.5 81.070541 5959.850098 91.054848 55259.230469 92.548981 5177.350098 92.555008 3783.830078 93.070343 4684.310059 95.049583 3208.209961 99.346443 2220.340088 103.054527 3899.429932 105.07032 374242.8125 107.049438 4668.359863 107.086273 4245.069824 108.04464 3246.02002 109.052643 7969.359863 114.011063 7286.02002 115.054764 9229.419922 116.062683 3038.620117 117.070183 169765.78125 119.0858 378370.21875 121.064903 2784.459961 123.499207 1934.300049 124.056297 3804.459961 126.994438 2763.97998 127.035522 67233.5 129.070175 4075.139893 130.078049 3017.850098 131.085526 37871.21875 132.093399 2649.52002 133.065201 3633.870117 133.101212 40391.550781 134.072662 45688.601562 135.080597 8112.629883 141.040329 1759.189941 142.005554 40982.351562 143.012955 4187.529785 143.086121 2027.26001 144.021072 86430.007812 144.093735 5102.450195 145.064926 5692.640137 145.101395 3079.070068 157.101074 2066.449951 159.065353 2211.649902 159.08197 5425.060059 159.090012 10855.69043 159.116837 1470844.5 161.132431 81882.320312 162.0914 4654.870117 170.000443 18682.289062 170.036728 7103.660156 173.128571 3513.810059 175.086395 2651.870117 177.115051 1801.859985 177.127335 101934.710938 182.312393 1914.040039 187.111832 9390.339844 198.06781 15519.839844 202.41684 2264.52002 219.088913 2097.600098 231.096695 1716.180054 260.082672 2548.0 276.078705 25129.160156 276.118896 19235.529297 288.079041 8632.349609 294.463593 1944.359985 295.225647 3305.97998 302.094574 4071.969971 305.735748 2697.51001 312.117371 2173.810059 313.752594 2331.429932 314.250793 2520.080078 330.09549 9837.879883 330.125488 482263.78125 330.16391 31193.339844 348.18161 6986.290039 348.294891 12053.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271283 PEPMASS=320.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_heptylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H33NO2/c1-5-6-7-8-9-14-21-20(23)16(4)17-10-12-18(13-11-17)19(22)15(2)3/h10-13,15-16,19,22H,5-9,14H2,1-4H3,(H,21,23) INCHIAUX=GSERFVNRRZLRKX-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2957 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271283 SCANS=118 50.467388 260492.078125 53.03944 273811.0 55.05521 4282920.5 57.070831 4099748.25 59.223068 272779.25 59.508621 239619.90625 63.43391 265586.875 64.176193 250759.40625 73.065613 12231591.0 73.069794 556118.875 79.055008 2163353.75 91.05471 2527670.5 92.551773 2767371.75 101.87722 344763.15625 105.070343 56182248.0 105.084999 435375.6875 107.085983 1317331.875 114.128166 632691.0 116.143738 16350114.0 117.057999 333248.15625 117.070259 4808201.5 119.085838 63279044.0 120.695389 314124.84375 121.229683 347851.9375 131.085617 646116.875 132.080948 706934.75 132.093475 468627.28125 133.065247 437531.40625 133.101212 6647329.5 134.072922 1459074.75 135.079651 397126.25 135.786194 353707.03125 142.159363 1000471.1875 150.091507 5544124.0 159.1035 610958.25 159.116913 16731859.0 161.132492 78054088.0 170.191635 343582.03125 177.127594 5298019.0 187.112473 778480.4375 248.200867 82874488.0 260.201813 657412.4375 271.151611 354086.46875 285.46344 353037.4375 302.247742 84106496.0 320.258301 73368848.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271284 PEPMASS=337.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_heptylamine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H33NO2/c1-5-6-7-8-9-14-21-20(23)16(4)17-10-12-18(13-11-17)19(22)15(2)3/h10-13,15-16,19,22H,5-9,14H2,1-4H3,(H,21,23) INCHIAUX=GSERFVNRRZLRKX-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271284 SCANS=119 51.613708 1762.150024 53.977741 1776.920044 54.470032 2016.099976 55.052711 3627.310059 55.05518 46019.578125 57.07085 39035.460938 65.18457 1939.77002 71.050072 3570.719971 71.361519 2556.280029 73.06559 126197.4375 73.068611 2351.51001 73.069702 3296.429932 73.07177 2691.070068 79.055069 15026.969727 80.063057 3590.149902 91.054863 23594.080078 92.550072 9394.05957 96.080856 2414.290039 103.053993 2879.949951 105.070351 467164.03125 107.085907 11683.280273 110.071587 10534.990234 114.128128 4902.189941 116.143768 144517.015625 116.150208 2639.48999 117.07019 37265.070312 118.065773 2669.419922 119.085823 598371.4375 122.608589 2617.409912 123.091782 3466.340088 131.085907 5848.089844 132.081238 2735.0 132.09375 4982.089844 133.064484 2890.560059 133.101288 66379.976562 134.072906 8376.870117 135.080307 3103.25 137.01535 8048.5 139.012375 3505.459961 142.159225 10982.589844 145.065079 2897.459961 145.075653 5242.160156 150.079483 4549.339844 150.0914 54483.839844 159.041412 5811.209961 159.116837 167641.25 161.132507 742956.4375 164.143784 3770.580078 165.070145 14269.209961 165.138855 2744.629883 166.07338 11632.070312 170.153244 3654.129883 177.127396 57091.800781 179.153732 3424.110107 180.082397 2917.820068 181.084534 3524.27002 187.111847 7050.549805 193.169601 4559.450195 196.112808 6576.629883 198.969406 4637.220215 204.139267 2908.959961 207.186035 4164.950195 225.232407 5423.029785 239.211929 4803.049805 242.104309 3356.300049 243.114334 4815.279785 244.120178 9606.570312 248.147934 3870.780029 248.200867 781455.125 255.069077 12858.509766 256.07605 5759.669922 257.064758 3647.669922 259.130371 5977.25 260.20108 5812.810059 263.247406 5126.47998 274.098663 3481.27002 275.102356 11331.290039 292.298035 2994.939941 296.314514 9533.719727 302.247772 962893.5625 302.318207 5561.850098 308.960083 4775.899902 320.179535 11148.009766 320.258331 1844999.0 320.318451 11432.450195 320.336365 11488.849609 321.967987 7296.089844 336.992706 51312.621094 337.177155 65585.390625 337.227386 10017.290039 337.264618 26859.300781 337.321259 151722.875 END IONS BEGIN IONS TITLE=CCMSLIB00016271285 PEPMASS=391.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-Bromo-1,2-benzenediamine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1ccc(Br)cc1N)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H23BrN2O2/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)22-17-9-8-15(20)10-16(17)21/h4-12,18,23H,21H2,1-3H3,(H,22,24) INCHIAUX=QNYQETMKLFEEES-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271285 SCANS=120 50.998161 1533.0 54.842251 1817.719971 56.972969 1660.949951 66.819832 1773.040039 67.334084 1530.319946 71.046982 1630.410034 71.049957 17440.75 72.88134 1737.410034 79.054901 6663.089844 91.054733 15204.259766 92.553383 8565.25 97.796051 3905.580078 105.070312 97028.226562 105.076553 1878.800049 107.049477 9125.269531 107.085587 4366.279785 108.068497 6545.540039 110.272186 1994.060059 111.08036 1663.5 115.054008 3440.879883 117.07016 29524.609375 119.086258 2398.939941 121.028763 2030.560059 121.064934 2753.780029 131.08551 5660.470215 133.064804 4650.549805 133.101532 2702.280029 134.072678 90461.117188 135.080444 17218.460938 145.064987 5933.100098 149.023483 28050.199219 159.080261 2105.23999 159.116806 328406.09375 177.127335 409517.15625 186.969513 2549.370117 186.986572 88424.367188 187.11171 26930.359375 196.07518 2015.689941 207.107788 1978.089966 222.102859 4136.709961 237.11319 3020.409912 254.080795 2757.199951 273.125549 7517.680176 281.108337 2185.189941 283.110046 4839.819824 284.117798 7398.25 287.140839 4492.350098 288.149994 5833.970215 297.124817 6987.77002 298.134369 32510.380859 299.127899 31965.859375 299.173065 1826.589966 313.14444 46122.140625 314.152222 16167.339844 355.079926 6222.439941 364.178711 2868.27002 365.460754 2311.409912 373.091064 26590.529297 373.154846 4126.350098 374.163666 8325.19043 375.159454 25846.820312 376.16922 5651.060059 389.17514 9230.299805 390.186096 3504.810059 391.054291 5446.0 391.191406 1953673.875 391.276428 7900.399902 391.297607 12418.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016271286 PEPMASS=472.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C31H53NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32-31(34)27(4)28-21-23-29(24-22-28)30(33)26(2)3/h12-13,21-24,26-27,30,33H,5-11,14-20,25H2,1-4H3,(H,32,34)/b13-12- INCHIAUX=GBRYKQMHVCINIM-SEYXRHQNSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271286 SCANS=121 50.486759 41729.160156 50.489281 420389.0625 51.023979 26248.570312 52.49049 167567.703125 55.055168 477969.875 57.068588 20057.050781 57.07082 209394.65625 60.508499 14571.200195 67.054947 59406.679688 69.070717 464962.96875 70.065971 19206.509766 71.050003 169729.296875 71.086311 166315.015625 73.065567 565634.5625 73.068878 10778.650391 73.069687 19318.259766 77.039383 34943.648438 79.054916 174435.015625 81.07061 178453.671875 83.086197 568736.875 84.081581 21521.800781 85.10199 111136.796875 91.054787 490422.59375 92.553261 114811.726562 93.070587 35229.878906 95.049469 24961.220703 95.086113 197571.65625 97.101707 574721.3125 98.097282 22801.039062 100.112549 46025.371094 103.054573 93572.671875 104.062363 29470.869141 105.070328 7643974.5 105.084686 40585.378906 107.049583 78341.007812 107.085777 59892.839844 109.101669 221797.75 111.117348 236085.078125 112.112183 17928.480469 114.128151 45560.671875 115.054451 43915.238281 117.070213 928738.875 119.085808 7038845.0 123.116699 117385.953125 125.13279 43357.148438 126.091377 47721.828125 128.1436 64150.75 131.085327 188549.046875 132.081802 20127.560547 132.09346 65009.699219 133.065109 25828.429688 133.093307 13784.05957 133.101227 730154.25 134.072739 321941.5 134.096481 714088.6875 135.080276 132831.84375 137.132965 46409.960938 140.107452 44981.5 142.159119 94523.617188 145.064957 58399.261719 145.101212 105020.84375 147.116898 30950.189453 150.091431 507092.34375 151.837906 20026.470703 154.122742 28456.970703 154.159409 30887.720703 156.174774 62637.78125 157.101624 49664.378906 159.116867 6215581.0 161.105148 56655.238281 161.132462 8236646.0 161.160812 58021.070312 162.091263 420049.53125 168.174301 50855.371094 170.190262 130858.46875 173.132355 51449.511719 177.11586 79522.601562 177.127365 3869288.75 182.190353 36920.96875 184.205475 110800.671875 187.11174 447989.125 187.147888 31655.599609 188.143204 221416.546875 190.159149 250029.375 198.221771 59037.109375 204.137878 169105.71875 206.154037 316160.4375 206.171722 28856.230469 210.223862 26832.970703 212.237762 47027.140625 216.138885 77145.03125 224.236221 20336.730469 226.251984 51459.160156 237.784195 22121.359375 249.257385 50080.210938 254.282257 24421.480469 266.284149 2891426.0 268.299744 6728959.0 272.19986 34869.769531 282.316498 20590.109375 286.216064 21296.140625 294.280701 21016.900391 294.314362 38883.921875 300.234406 22733.929688 302.247284 41905.261719 314.250397 29795.550781 316.263672 57547.730469 328.261932 37658.871094 330.279663 51763.121094 342.2789 38683.300781 344.29541 42898.460938 356.294037 55475.699219 358.310455 45123.539062 370.308472 44682.828125 370.349487 24065.820312 372.327759 22579.980469 384.322266 38998.539062 384.363312 50780.089844 398.341705 74386.882812 400.278656 27757.449219 400.302948 24093.730469 400.357544 1152616.625 400.411865 32945.378906 412.356171 37314.5 426.408752 230469.234375 454.404175 8259870.0 454.534698 60401.769531 472.414825 3304616.0 489.783691 23761.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016271287 PEPMASS=489.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C31H53NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32-31(34)27(4)28-21-23-29(24-22-28)30(33)26(2)3/h12-13,21-24,26-27,30,33H,5-11,14-20,25H2,1-4H3,(H,32,34)/b13-12- INCHIAUX=GBRYKQMHVCINIM-SEYXRHQNSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271287 SCANS=122 50.486679 9311.509766 50.489288 68977.1875 52.48774 5746.870117 52.490479 50230.589844 55.052799 3414.899902 55.055168 45860.730469 55.866329 2298.699951 57.070789 20570.160156 67.054878 7369.02002 68.487877 2254.120117 69.070709 41542.980469 70.065857 2839.810059 71.049812 11081.230469 71.08622 11080.209961 73.065613 51633.21875 73.069687 2823.590088 77.039543 2805.76001 79.054871 16249.0 80.884682 2745.540039 81.070663 13128.94043 83.081512 3616.52002 83.086227 50305.191406 84.08149 2347.090088 85.101753 9250.719727 86.097183 2417.659912 91.054817 34743.140625 92.54895 10941.089844 92.555443 7175.149902 93.069847 2896.780029 95.086021 14268.759766 97.10173 45410.109375 103.054657 8176.939941 104.062233 2398.75 105.070328 669295.5 107.04969 7587.810059 107.085808 4160.490234 109.10154 16434.039062 111.117416 17924.830078 115.054741 3945.169922 117.070229 82998.84375 118.101517 2597.709961 119.085823 612406.9375 123.116364 6336.850098 125.132683 5991.259766 128.14386 2771.629883 131.0858 16785.160156 132.080795 3907.439941 132.093567 7591.620117 133.065353 3459.350098 133.101257 64040.589844 134.072617 30420.289062 134.096512 56519.230469 135.08049 11940.230469 142.159424 5494.430176 143.085373 3244.679932 145.064819 5462.120117 145.101349 7959.379883 150.091354 39211.890625 156.17482 8531.089844 159.116867 514860.15625 161.132477 689855.25 162.091263 36263.921875 168.175034 3220.320068 170.190414 9987.780273 171.11586 3139.600098 173.13269 3930.439941 177.115448 6255.129883 177.127365 318905.84375 182.190552 4687.72998 184.206039 6806.600098 187.111832 35668.480469 188.143784 14596.120117 190.159042 22692.550781 196.206284 5076.620117 198.221878 4060.040039 204.13887 15090.759766 206.154114 38942.628906 212.237747 5870.790039 216.138794 7641.740234 226.253586 4864.0 246.185333 4015.01001 249.259125 3827.48999 266.284149 292034.96875 268.299774 608474.9375 272.201202 4491.839844 274.21817 3324.600098 300.23172 3810.26001 314.24884 3215.139893 316.263702 3660.560059 328.263336 4436.22998 330.279236 6286.109863 358.311859 4119.509766 370.309906 2998.590088 372.324768 4384.629883 374.341736 4878.680176 384.324402 5984.5 398.341766 7743.310059 400.357422 107124.28125 412.356689 7652.740234 426.408234 28012.789062 428.389557 6112.100098 446.398895 10019.320312 454.272095 9663.879883 454.30249 4812.180176 454.404205 1346219.125 454.535278 9196.290039 472.414856 1003292.25 472.554291 5773.549805 489.392517 3431.840088 489.458527 7159.879883 489.517548 6455.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016271288 PEPMASS=432.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-aminopentadecane (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H49NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-28(31)24(4)25-18-20-26(21-19-25)27(30)23(2)3/h18-21,23-24,27,30H,5-17,22H2,1-4H3,(H,29,31) INCHIAUX=PHFFQSLEQRRQIM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271288 SCANS=123 51.02375 35265.621094 53.039341 16632.779297 55.055168 546786.6875 57.06826 36152.949219 57.07082 534710.0625 57.662411 17002.730469 57.75795 16369.120117 58.066181 18515.390625 60.28788 15990.05957 67.59523 16344.910156 68.754303 15371.650391 69.070572 39387.910156 71.050056 44605.160156 71.086311 321899.96875 73.065582 1043766.1875 73.06897 20523.939453 73.06974 43931.238281 77.039032 43028.550781 79.054947 494567.5 83.086418 25856.609375 85.10186 234299.375 91.054817 759425.5625 91.060478 38545.941406 92.547379 42662.398438 92.553497 111562.84375 93.070473 48819.480469 95.049652 48066.421875 97.101372 31927.699219 103.054588 142089.71875 103.959663 19299.589844 104.062286 50673.191406 105.055893 59921.289062 105.070328 10934322.0 107.049568 67790.828125 107.085869 147471.265625 115.054901 53445.171875 117.057091 48781.539062 117.070183 1154069.5 119.068207 89572.117188 119.071671 67500.289062 119.0858 11463105.0 119.103607 69096.648438 121.064842 31726.490234 128.056442 19405.140625 131.085419 240567.734375 132.081345 162165.4375 132.092758 173100.703125 133.056351 18491.720703 133.064728 108086.476562 133.101242 1094788.25 134.072586 280056.59375 135.080154 61797.300781 140.751846 18881.839844 145.065125 61663.851562 145.101044 24231.720703 148.112106 22242.75 150.091446 936011.625 159.116821 2247315.25 161.105209 70612.90625 161.132462 9311568.0 162.091171 23307.75 177.115967 13740.570312 177.127441 710030.1875 187.112137 42974.289062 190.159531 29888.970703 204.138626 58440.929688 206.155273 21948.080078 210.401535 21764.960938 226.252609 673953.5625 228.23494 27159.199219 228.268509 1434170.875 253.688126 22954.0 254.285034 101506.6875 282.279175 38570.769531 282.312683 28161.199219 358.311005 34617.429688 360.234619 47078.621094 360.325867 8021456.0 372.326202 168290.171875 414.259644 55944.738281 414.372986 8149901.5 432.383514 9189505.0 432.505676 56641.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016271289 PEPMASS=449.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-aminopentadecane (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H49NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-28(31)24(4)25-18-20-26(21-19-25)27(30)23(2)3/h18-21,23-24,27,30H,5-17,22H2,1-4H3,(H,29,31) INCHIAUX=PHFFQSLEQRRQIM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271289 SCANS=124 55.053181 2386.620117 55.055199 26052.75 57.068298 2098.47998 57.070808 26869.630859 61.13422 2038.48999 71.049927 5703.490234 71.08638 15315.830078 73.06176 3395.959961 73.065567 50638.191406 77.039833 2050.120117 79.054947 19124.919922 82.016327 2417.639893 83.08577 1932.25 85.101936 11281.490234 88.388161 2125.77002 91.054779 27549.710938 92.550568 13071.480469 95.049667 2293.52002 98.288803 2327.679932 103.05439 4080.959961 105.070312 497018.4375 107.085823 6307.009766 108.093674 3308.899902 117.057747 3452.620117 117.070068 45959.121094 119.085808 627954.9375 131.085663 9534.620117 132.080917 7593.890137 132.09317 4144.140137 133.065002 3719.169922 133.101242 64627.039062 134.072784 9575.200195 135.080215 3327.76001 149.960587 2256.310059 150.091461 47857.320312 159.116882 141688.75 161.105057 3736.129883 161.132462 697495.0625 177.127335 53633.460938 177.141525 4568.870117 187.111877 4431.580078 204.138474 3901.320068 226.252563 54733.78125 228.245377 4143.109863 228.268539 106367.601562 254.284592 5972.240234 360.325867 563759.6875 372.326599 13409.269531 414.372955 732762.25 432.259796 12390.009766 432.289246 5312.859863 432.383484 1636326.25 432.504639 9917.80957 449.270325 18024.210938 449.481323 10644.660156 473.001892 2465.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016271290 PEPMASS=354.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO3/c1-13(2)21(25)16-10-8-15(9-11-16)14(3)22(26)23-20-18-7-5-4-6-17(18)12-19(20)24/h4-11,13-14,19-21,24-25H,12H2,1-3H3,(H,23,26)/t14?,19-,20+,21?/m0/s1 INCHIAUX=QFYJDLYIPPAHHO-MLHYKRMHSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271290 SCANS=125 51.03418 1658.050049 55.0187 5545.200195 55.055119 10796.830078 71.049873 8379.820312 72.081543 3398.530029 73.061684 3281.429932 73.065567 34579.460938 77.039513 1833.77002 79.054863 13796.139648 91.054878 33647.160156 92.547234 3273.73999 92.553284 11061.330078 95.049591 2959.72998 103.054688 13933.490234 105.070297 327456.90625 106.065163 1850.77002 107.049393 2807.830078 107.085701 2594.870117 112.034981 2469.909912 115.054413 33075.769531 117.070168 53015.230469 117.07843 3144.530029 117.301041 1941.089966 119.076988 3113.120117 119.085808 114969.921875 119.094566 2186.959961 123.091614 2335.469971 131.085358 11289.429688 132.08107 23680.050781 133.06488 747443.0 133.085587 4656.939941 133.10144 6217.089844 134.072708 42511.191406 135.080383 6710.5 144.093903 2162.419922 145.064835 7168.540039 146.097046 2141.540039 150.091431 206535.421875 151.075272 19899.650391 159.116852 370365.25 161.131897 10922.230469 162.091324 74441.40625 171.805664 2142.649902 174.091476 5176.470215 176.106628 10513.80957 177.111649 4340.589844 177.127365 159502.78125 177.143143 3258.77002 180.101837 8536.19043 186.128281 2101.459961 187.112091 5546.379883 204.099228 4550.990234 204.138336 694737.6875 222.148804 86688.09375 222.170731 4280.279785 231.157654 2783.540039 292.66568 1897.089966 319.166138 2378.76001 336.195282 6237.189941 336.233063 3007.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016271291 PEPMASS=354.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO3/c1-13(2)21(25)16-10-8-15(9-11-16)14(3)22(26)23-20-18-7-5-4-6-17(18)12-19(20)24/h4-11,13-14,19-21,24-25H,12H2,1-3H3,(H,23,26)/t14?,19-,20+,21?/m0/s1 INCHIAUX=QFYJDLYIPPAHHO-MLHYKRMHSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271291 SCANS=126 55.0187 5240.129883 55.055111 9785.849609 69.960114 1772.959961 71.049767 5206.689941 72.081802 2623.590088 72.286133 1593.680054 73.065666 23614.070312 79.055038 11539.05957 91.054771 25115.339844 92.550583 5511.97998 92.555763 1846.209961 95.049599 3388.100098 103.054489 9508.44043 105.07032 273314.90625 107.0494 4376.890137 107.085938 2875.330078 108.832916 1870.540039 114.091568 2336.659912 115.05455 30452.449219 117.070152 49591.730469 118.199097 1731.449951 119.077087 2101.120117 119.085808 83855.351562 121.065277 1887.160034 123.092003 2383.169922 123.547417 1586.420044 129.070343 2704.709961 131.085464 12609.049805 132.08078 18870.019531 133.064896 638651.875 133.085754 4168.609863 133.101395 7066.629883 134.072662 37352.699219 135.080383 5781.450195 145.065292 6862.27002 145.101166 2028.050049 146.096573 4007.110107 150.091431 184881.0 151.075272 20196.630859 159.116852 388025.71875 161.132248 10257.05957 162.077713 2633.800049 162.091293 68820.351562 174.091095 4320.720215 176.106781 11106.150391 177.111298 4386.549805 177.115662 2519.540039 177.127396 153891.78125 177.143295 4302.859863 180.10228 8313.339844 186.127914 3263.919922 187.111816 4528.540039 204.099457 5340.399902 204.122208 12246.429688 204.138336 681507.125 212.984863 4399.220215 222.148758 68230.078125 224.383606 1800.670044 231.158234 2522.25 303.336029 1942.380005 335.628052 1897.280029 336.196014 8491.669922 354.187378 5048.22998 354.26236 89501.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016271292 PEPMASS=348.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3,4-difluorobenzylamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccc(F)c(F)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H23F2NO2/c1-12(2)19(24)16-7-5-15(6-8-16)13(3)20(25)23-11-14-4-9-17(21)18(22)10-14/h4-10,12-13,19,24H,11H2,1-3H3,(H,23,25) INCHIAUX=LQOVDLYOGUFOKU-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271292 SCANS=127 55.0527 1921.709961 55.055161 19387.960938 63.03928 1564.800049 73.06559 48526.578125 79.05497 1960.23999 90.543137 1594.390015 91.05468 8323.519531 92.551224 10623.469727 98.984779 2262.830078 101.019951 2213.060059 105.070343 79072.773438 105.075989 1181.189941 107.0298 1921.890015 114.305389 1606.170044 117.070168 20813.519531 119.085823 188385.453125 119.094627 4396.450195 124.055946 42452.089844 127.010231 2171.98999 127.035583 664491.75 127.05481 5278.919922 131.085541 11559.929688 133.101151 20699.529297 134.072601 4469.379883 134.096512 19277.199219 144.062195 7222.160156 145.065216 3613.600098 145.101318 6120.25 159.116821 105208.210938 160.124771 5832.609863 161.132492 90946.546875 162.091034 5340.779785 168.061752 1746.839966 177.127441 29194.259766 187.112274 3926.820068 204.138733 4055.51001 205.827209 1679.390015 216.139145 2161.959961 218.154251 3437.830078 231.097595 7276.919922 264.158936 2382.719971 276.119385 192422.65625 282.523224 1910.209961 285.145111 2957.350098 288.11908 11389.839844 295.226624 2588.629883 302.13446 4164.25 330.166168 246771.65625 348.133759 2223.110107 348.177063 69643.523438 348.21283 2874.0 348.675323 5068.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016271293 PEPMASS=365.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3,4-difluorobenzylamine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccc(F)c(F)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H23F2NO2/c1-12(2)19(24)16-7-5-15(6-8-16)13(3)20(25)23-11-14-4-9-17(21)18(22)10-14/h4-10,12-13,19,24H,11H2,1-3H3,(H,23,25) INCHIAUX=LQOVDLYOGUFOKU-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271293 SCANS=128 53.392349 1570.339966 54.43087 1497.0 55.05518 15001.950195 57.027081 1537.51001 63.781231 1523.660034 71.050079 1646.030029 73.065582 61425.25 73.069748 2663.409912 76.782867 1777.670044 88.282631 1604.97998 91.054916 7963.200195 92.549507 6306.240234 92.555702 3825.669922 101.020363 1982.829956 105.070267 88214.578125 115.086388 3169.909912 117.070183 19404.230469 119.0858 210867.671875 119.094727 4631.140137 124.055939 56020.308594 127.0158 5518.140137 127.035507 742086.25 127.054764 5346.140137 128.843079 1801.849976 131.085754 4522.0 132.093246 2131.679932 133.101257 20797.259766 134.072189 5013.290039 134.096359 21923.480469 135.293747 1913.660034 137.837067 2342.320068 144.061783 8832.879883 145.065308 2895.899902 145.101456 3754.310059 150.091507 1860.150024 151.900604 2140.300049 159.116821 121775.65625 160.124329 5839.399902 161.132462 103599.648438 161.146744 1825.140015 162.091354 6435.470215 177.127441 35729.53125 181.082199 2192.48999 187.111893 4990.990234 188.143951 2951.060059 195.819626 1950.709961 199.03479 2050.149902 204.138474 3798.459961 204.803436 2003.050049 231.09877 6154.080078 243.736313 1962.329956 245.114822 2155.080078 246.734741 1775.079956 263.183472 3548.419922 276.119293 253451.296875 285.14386 4458.689941 288.119537 15699.429688 302.132019 4754.290039 330.166046 464833.0625 348.176697 394534.78125 365.152588 2927.679932 365.258636 4053.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016271294 PEPMASS=334.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_octylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H35NO2/c1-5-6-7-8-9-10-15-22-21(24)17(4)18-11-13-19(14-12-18)20(23)16(2)3/h11-14,16-17,20,23H,5-10,15H2,1-4H3,(H,22,24) INCHIAUX=GDUSSCLXHDRDFI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271294 SCANS=129 50.28323 261377.1875 53.14064 256253.71875 55.055168 5411107.5 57.070862 2850927.75 70.048409 358809.625 71.086304 2588084.0 73.06559 13507337.0 78.125603 339207.21875 79.054962 2359943.0 91.054733 3203690.25 92.551208 1631145.5 103.054848 811294.875 105.070297 63801876.0 107.049538 628945.3125 107.085823 1765175.25 117.070122 5628518.0 119.0858 83151968.0 122.367279 322328.6875 128.143372 1594835.25 130.149109 688548.0625 130.159149 22278896.0 130.169388 567296.4375 131.085922 791972.5625 132.080521 668909.375 132.093277 500591.125 133.064896 526574.125 133.101242 9118879.0 134.063049 374613.3125 134.072174 1796491.0 135.080551 433936.78125 145.064789 549450.5625 150.091568 6703200.5 156.174774 1487733.0 159.116852 20569568.0 161.132462 99664008.0 162.091354 490962.375 177.127472 6919811.0 177.141708 224308.828125 186.021927 375062.4375 187.11232 1014321.125 194.633224 407085.71875 218.987488 338951.03125 262.216431 102700040.0 274.216492 1351028.5 314.54129 403232.5 316.263306 107348136.0 334.273804 93178360.0 334.32135 661651.1875 334.337982 1123690.625 END IONS BEGIN IONS TITLE=CCMSLIB00016271295 PEPMASS=372.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-(4-chlorophenyl)cyclopropanamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1(c2ccc(Cl)cc2)CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H26ClNO2/c1-14(2)20(25)17-6-4-16(5-7-17)15(3)21(26)24-22(12-13-22)18-8-10-19(23)11-9-18/h4-11,14-15,20,25H,12-13H2,1-3H3,(H,24,26) INCHIAUX=ZOTBFWHCPPRUPO-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271295 SCANS=130 56.05035 32725.619141 59.10799 3189.820068 62.1936 4042.570068 71.049942 50590.25 79.054718 14067.69043 84.810471 4412.609863 86.096802 5677.180176 90.482628 3773.149902 91.054863 28759.570312 92.54998 5306.850098 92.554832 4027.570068 93.070412 11195.950195 101.053467 3677.300049 105.07029 300052.5625 105.076233 3220.850098 107.049568 29680.949219 107.085716 13843.469727 115.054459 61971.03125 116.0625 75849.65625 117.057083 5041.620117 117.070152 27108.349609 119.085609 7032.919922 121.065231 9542.780273 122.060013 5959.939941 123.091972 7222.779785 129.102203 9227.959961 131.085434 9353.0 132.08075 12980.509766 133.065262 19767.140625 133.088638 25215.320312 133.100662 8048.859863 134.072678 259592.0625 135.080643 41366.761719 137.071396 5462.060059 143.060349 7542.609863 151.030899 64041.269531 153.033951 12584.730469 159.116547 31095.029297 160.11998 5148.689941 161.132172 6873.990234 162.066483 8518.730469 164.081314 4907.609863 168.027649 21816.369141 168.057404 3476923.25 168.087418 19131.560547 175.086731 7681.27002 176.106247 22089.240234 177.127319 892469.1875 212.237137 14392.929688 213.240265 17170.320312 218.128876 14230.629883 228.137634 4639.560059 232.14415 5449.009766 240.232437 8176.910156 248.174744 9588.410156 257.165039 7739.939941 274.099152 5568.359863 277.170837 5496.850098 287.211243 14638.25 304.233734 6217.810059 316.237244 6262.459961 317.246979 9659.410156 318.25589 4496.439941 349.29248 4592.330078 372.106201 6345.22998 372.175049 4857.220215 372.245148 18112.890625 372.300171 209406.0625 387.802032 3962.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016271296 PEPMASS=280.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-amino-1-propanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H25NO3/c1-11(2)15(19)14-7-5-13(6-8-14)12(3)16(20)17-9-4-10-18/h5-8,11-12,15,18-19H,4,9-10H2,1-3H3,(H,17,20) INCHIAUX=KRLMYPSINJHNSB-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271296 SCANS=131 53.03207 22282.449219 53.039639 28643.75 55.055099 313695.71875 58.06604 1453949.75 62.903481 25936.960938 71.049942 426240.40625 71.306892 22747.080078 73.065552 181719.84375 74.024307 58747.398438 74.371483 24279.740234 76.076439 8221537.5 77.039497 42510.75 79.054901 133964.390625 81.070473 78636.929688 84.045151 55539.390625 85.502296 22898.550781 91.054802 814435.5 92.549973 87950.578125 93.070602 56489.230469 97.557808 25635.169922 103.054642 34870.980469 105.06002 37867.601562 105.064529 35032.289062 105.070297 2820962.5 107.0494 225202.515625 107.086014 133165.71875 115.054901 95726.15625 116.062767 39596.808594 117.063362 33452.101562 117.070168 2494542.25 119.077118 38500.570312 119.085823 1144716.0 119.094643 33111.171875 120.055923 24281.460938 121.065033 103951.40625 128.061539 28919.839844 129.070145 94328.617188 129.102814 45041.761719 130.077774 46675.480469 131.085571 553030.5 133.065292 45971.78125 133.101227 149280.359375 134.072693 2092811.75 135.08046 468902.8125 144.093445 157783.328125 145.064865 33984.210938 159.082001 63347.070312 159.089691 198146.46875 159.0952 186327.09375 159.116837 25746298.0 159.144485 167247.625 161.132385 293840.03125 161.411545 28322.900391 164.081406 34634.058594 177.12735 7021513.0 182.660721 28125.480469 187.112 92266.671875 188.143341 62540.660156 216.138718 47706.28125 244.16951 2159263.75 245.153473 1754645.625 262.180023 9340541.0 263.163422 36552.269531 293.864349 25861.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016271297 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-picolylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccnc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H24N2O2/c1-13(2)18(22)17-8-6-16(7-9-17)14(3)19(23)21-12-15-5-4-10-20-11-15/h4-11,13-14,18,22H,12H2,1-3H3,(H,21,23) INCHIAUX=FVOXNFSUWQNIJZ-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271297 SCANS=132 51.023998 12844.5 53.182209 8627.910156 53.97892 8944.549805 54.034679 12439.620117 55.055161 102536.15625 61.80294 9787.240234 65.039421 121936.023438 67.459442 9561.370117 73.793617 80392.796875 77.039467 12688.480469 79.055092 19408.910156 80.050133 91436.53125 81.058167 14552.599609 81.070442 45743.089844 82.065643 32803.050781 90.109016 10741.540039 91.054779 372613.875 91.06044 23848.619141 92.050072 4223033.0 92.06189 20386.019531 92.550423 29588.949219 92.555298 12465.959961 93.052544 12004.05957 93.057747 244719.9375 93.063171 23933.580078 94.065804 29700.810547 94.554153 9967.290039 103.054466 22402.980469 105.070358 382923.15625 106.065514 22782.839844 107.060768 508388.59375 107.068077 10590.929688 107.08564 13376.269531 108.044792 36645.910156 108.068649 43284.21875 109.06089 41209.78125 109.076424 5937244.0 109.091911 43608.289062 109.096313 16224.25 110.060379 397272.28125 114.67617 11753.980469 115.05468 67524.703125 117.070183 2529004.25 118.065567 19250.660156 118.077972 28262.320312 119.060822 46079.269531 119.085793 1363654.875 120.081139 12625.480469 128.062866 20103.070312 129.070114 83139.710938 129.102417 33095.578125 130.077896 38323.210938 131.085587 580582.8125 132.093369 18800.580078 133.101227 126606.867188 134.072845 45541.851562 134.096909 13659.910156 135.055557 210349.71875 135.091782 65054.21875 136.063171 309369.71875 137.047226 75550.710938 138.994324 24053.480469 139.998108 20638.599609 143.085892 54901.109375 144.092865 94959.90625 145.065857 21351.220703 145.076065 375066.0625 145.100815 216729.28125 157.10202 72013.476562 158.109131 25890.990234 159.081024 40349.53125 159.089828 79300.796875 159.116837 10532570.0 159.138596 43728.28125 159.144394 69968.65625 160.120407 164790.828125 161.132172 162887.015625 162.09111 24541.570312 163.087112 18422.5 176.107086 33465.160156 177.127563 35044.25 180.08168 17407.070312 185.201492 16406.199219 188.144897 16283.44043 194.097336 31364.449219 196.05278 21226.990234 196.112198 50580.5 197.056015 27707.169922 198.970276 22371.189453 203.131119 18442.769531 208.112183 51382.460938 234.128464 97241.632812 235.136246 171617.265625 241.133133 276765.90625 244.170883 56579.351562 245.173035 255770.03125 248.142395 26920.980469 250.158752 761235.125 253.13298 51001.128906 260.143829 37037.261719 261.136383 64410.339844 262.14624 43549.480469 267.150574 21484.580078 269.127625 44541.691406 275.153229 35531.769531 277.139282 20612.400391 277.170044 516957.78125 280.156677 20188.509766 295.072113 49052.308594 295.091278 93853.039062 295.110931 301270.59375 295.124969 198999.828125 295.180389 40978644.0 295.235474 267262.15625 295.249329 315331.9375 295.269989 100204.429688 295.288513 47183.960938 295.31076 36539.359375 295.3255 21184.109375 296.182251 19139.960938 313.101959 17130.640625 313.187195 45960.988281 END IONS BEGIN IONS TITLE=CCMSLIB00016271298 PEPMASS=368.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-Pentylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCc1ccc(NC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1 INCHI=InChI=1S/C24H33NO2/c1-5-6-7-8-19-9-15-22(16-10-19)25-24(27)18(4)20-11-13-21(14-12-20)23(26)17(2)3/h9-18,23,26H,5-8H2,1-4H3,(H,25,27) INCHIAUX=PQXDPKAYWJIHOV-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271298 SCANS=133 50.289299 35242.191406 55.052738 49670.570312 55.055161 625461.0 57.070782 68759.5 57.151569 43164.621094 57.286709 33367.03125 58.299911 43825.5 65.209923 39645.949219 68.349892 37133.519531 71.049889 118961.21875 71.086273 112592.742188 73.065613 1699348.125 73.069031 37394.921875 77.038857 42163.710938 78.718452 40179.96875 79.055107 236904.4375 87.560226 43093.300781 91.054817 576251.25 92.050018 237434.59375 92.550926 93055.578125 93.070297 81651.179688 94.059563 79391.921875 94.065697 3250099.0 94.071716 101806.21875 94.07476 61375.828125 103.054771 136945.015625 105.070343 8372994.5 106.065559 797488.1875 107.049507 143871.53125 107.085823 150383.078125 115.054314 91026.523438 117.070137 806960.8125 117.784416 47154.960938 119.085808 7443535.0 120.081482 83634.546875 131.085678 167205.671875 132.093124 123393.78125 133.065018 71280.367188 133.101257 828858.25 134.072678 735034.25 135.080368 179833.6875 141.718994 52055.28125 145.064499 95336.34375 148.075882 241402.328125 159.097076 55222.320312 159.103424 82890.367188 159.116867 2720786.75 161.132477 8477327.0 162.127533 1053225.625 163.135773 77697.046875 164.143387 5234196.5 177.127426 1757425.125 187.112198 217275.34375 190.123077 187082.6875 190.159332 220929.9375 199.831299 45661.128906 218.190903 183936.03125 220.510406 50348.269531 226.122345 963056.0 252.137909 144847.5 278.189972 101330.710938 280.170807 74839.773438 294.185089 790190.1875 296.200775 9701454.0 297.297852 50003.480469 308.200653 159613.140625 350.247681 10139079.0 368.258301 10150202.0 368.358337 79499.460938 368.407806 1591099.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271299 PEPMASS=332.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-Amino-4-fluorophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc(F)ccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22FNO3/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)21-16-10-15(20)8-9-17(16)22/h4-12,18,22-23H,1-3H3,(H,21,24) INCHIAUX=ADJPFMSIVWTVDE-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271299 SCANS=134 51.024101 1943.430054 53.039471 2921.52002 55.052792 4363.700195 55.055199 47168.488281 58.997799 1608.089966 63.04987 1447.530029 65.039642 1658.719971 71.049957 7394.200195 73.06562 98421.960938 73.069817 3689.040039 74.527847 1621.949951 77.039749 2493.100098 78.537369 2737.370117 79.054939 11547.25 80.050369 3951.459961 81.070717 4658.930176 89.356697 1765.920044 91.054871 60676.460938 91.060516 3815.090088 92.54818 4943.279785 92.554367 9828.980469 94.149971 1712.77002 98.040283 4503.279785 103.054657 9114.049805 104.062332 2776.149902 104.476486 1825.02002 105.070374 500679.78125 106.656174 2001.170044 107.049568 6089.410156 108.044838 21627.650391 109.028419 4986.27002 110.040947 2700.629883 111.02462 3709.929932 113.903526 2144.300049 115.054413 9177.849609 117.070267 219037.734375 119.085869 502721.9375 121.065002 3319.790039 126.035263 44450.769531 126.204918 1708.380005 127.043449 4105.319824 128.036942 2903.189941 128.043259 3101.469971 128.050842 202636.09375 129.070221 8433.80957 130.078094 5083.560059 131.085724 42601.359375 132.093994 3411.25 133.065079 3598.679932 133.101364 49272.238281 134.07283 42745.148438 135.080765 9666.730469 136.695862 1910.459961 139.479492 1972.819946 140.050735 5293.700195 142.045456 2045.300049 144.093719 10337.629883 145.064789 13206.849609 146.879349 2348.840088 154.029724 33814.230469 154.066406 12792.459961 157.10112 3552.719971 159.08197 5702.379883 159.089981 11293.759766 159.116928 1609955.625 159.138718 4629.640137 159.144531 12298.889648 160.120193 5305.120117 161.132492 112370.742188 177.115051 1694.069946 177.127411 84105.046875 182.097626 46892.738281 187.111755 20034.380859 230.66803 6628.950195 256.113464 1939.670044 260.108246 81487.5 272.108429 15715.129883 286.123047 5246.569824 296.14447 3731.139893 314.080566 5956.959961 314.154968 968800.5 332.214844 5382.200195 354.533478 2357.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016271300 PEPMASS=349.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-Amino-4-fluorophenol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc(F)ccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22FNO3/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)21-16-10-15(20)8-9-17(16)22/h4-12,18,22-23H,1-3H3,(H,21,24) INCHIAUX=ADJPFMSIVWTVDE-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271300 SCANS=135 54.06641 1428.660034 54.30888 1566.060059 54.796741 1495.51001 55.05521 12276.320312 68.622482 1388.109985 73.062424 1687.609985 73.06559 20380.289062 79.055 2047.829956 80.810013 1622.930054 91.054893 11934.709961 92.553719 6548.470215 105.07032 122651.25 108.044769 2483.570068 109.028473 2388.360107 109.945374 1572.109985 117.07016 46643.609375 117.078362 2445.399902 119.076973 3226.060059 119.085793 110429.65625 126.035019 7452.140137 127.086456 2928.030029 128.050812 49837.949219 131.085907 10922.669922 133.10144 9094.650391 134.072739 11122.040039 140.050797 2189.060059 144.093887 2027.300049 145.06517 3588.379883 145.098389 2735.139893 154.029633 6926.890137 154.066376 2750.209961 159.041687 4753.919922 159.089783 2229.300049 159.116852 440377.5625 161.132355 36349.03125 163.902496 1477.859985 167.634964 1565.660034 174.090424 2028.829956 177.127472 26569.480469 182.097702 11723.889648 187.111664 11319.429688 232.169632 5751.700195 241.460281 1917.180054 256.260834 1748.369995 260.108246 23219.869141 269.542389 2208.0 272.108643 5164.669922 281.295532 2509.649902 314.154816 589106.6875 332.164062 3485.530029 349.186737 13040.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016271301 PEPMASS=326.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-ethylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccccc1NC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H27NO2/c1-5-16-8-6-7-9-19(16)22-21(24)15(4)17-10-12-18(13-11-17)20(23)14(2)3/h6-15,20,23H,5H2,1-4H3,(H,22,24) INCHIAUX=OWKLYZBWTKHOCA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271301 SCANS=136 54.474991 1373.02002 55.055241 9057.410156 58.06612 9743.25 59.6455 1233.099976 60.218769 1368.630005 69.071037 1258.869995 71.049583 1733.199951 73.065613 19747.830078 73.398018 1408.050049 79.055038 2386.159912 91.054657 3829.870117 91.076447 1427.969971 92.550423 8273.049805 93.057571 2977.48999 94.065712 28605.210938 105.070312 76986.296875 105.075996 966.76001 107.049797 2440.02002 107.085167 1992.040039 117.07016 6898.689941 119.085831 84685.289062 119.092239 1324.550049 119.094757 1883.430054 120.080811 3384.889893 122.096672 70560.007812 122.104012 1055.920044 125.459152 1433.089966 130.065262 6329.189941 131.085648 2104.409912 133.101273 8959.280273 134.072769 8840.599609 148.075592 6214.790039 150.192154 1589.02002 159.104065 1606.52002 159.116776 29687.339844 161.132446 82889.351562 176.141342 1782.359985 177.127518 23515.150391 184.073547 1559.050049 197.078552 1791.75 199.094818 3372.879883 214.106064 2088.810059 225.100815 1844.109985 226.104828 1781.329956 254.153839 108778.507812 281.303436 3767.550049 308.200623 110804.882812 309.296814 2563.77002 309.334351 102264.007812 309.371765 3103.709961 309.99704 3516.169922 326.027802 9627.419922 326.211273 81151.078125 326.360718 89722.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016271302 PEPMASS=394.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_N-methyl-N-[4-(trifluoromethyl)benzyl]amine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N(C)Cc1ccc(C(F)(F)F)cc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H26F3NO2/c1-14(2)20(27)18-9-7-17(8-10-18)15(3)21(28)26(4)13-16-5-11-19(12-6-16)22(23,24)25/h5-12,14-15,20,27H,13H2,1-4H3 INCHIAUX=BGVJPHHPIFDNRY-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271302 SCANS=137 53.78236 22100.890625 54.363789 19698.990234 55.055149 283568.4375 66.103653 22971.960938 71.366669 22051.470703 73.065582 856023.4375 75.271927 24484.039062 76.694603 24381.580078 79.054657 30190.650391 86.694054 21766.890625 89.03981 24795.849609 91.054657 67600.0 92.552307 53848.660156 105.070351 2258683.0 105.076523 32705.050781 109.045227 279363.15625 115.47023 26265.269531 117.070267 300119.71875 118.077682 30827.009766 119.08577 75502.328125 128.675842 27327.460938 131.085602 60625.929688 133.101074 44099.128906 134.072617 125077.601562 135.080093 60110.980469 139.035706 32690.800781 141.051315 28753.509766 145.064606 57729.109375 145.101242 193344.734375 146.096268 50798.820312 150.661072 23777.720703 159.014175 107543.992188 159.020416 46717.738281 159.041641 15548699.0 159.068619 119415.617188 159.076584 36181.441406 159.116837 1345332.375 160.12471 254479.125 162.090576 28760.279297 165.050354 39633.261719 167.752182 23932.009766 177.127411 692704.5 185.057175 32989.238281 185.880554 25750.529297 187.112015 180698.34375 190.083755 719689.125 196.416824 24564.650391 200.068222 171115.75 210.524918 23994.380859 216.063049 207762.25 223.092239 46204.621094 243.097916 324841.03125 245.113525 97950.539062 254.134033 249195.546875 263.104126 208041.859375 271.092896 39902.628906 277.119446 54026.710938 308.17981 47842.851562 322.141235 4682513.5 324.164124 29434.330078 325.144287 29692.460938 334.141876 316094.1875 348.156036 32748.539062 376.188171 5773319.5 394.198944 4667493.5 394.253418 44226.761719 394.282867 95361.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016271303 PEPMASS=354.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H31NO2/c1-15(2)21(25)18-9-7-17(8-10-18)16(3)22(26)24-20-13-11-19(12-14-20)23(4,5)6/h7-16,21,25H,1-6H3,(H,24,26) INCHIAUX=CFYUVYSQKFIVBE-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271303 SCANS=138 52.77636 14657.429688 55.055199 112809.34375 57.068352 17274.800781 57.070801 225515.296875 61.664829 15482.360352 63.54512 14195.179688 64.631416 15861.570312 73.06189 27902.279297 73.065628 379891.75 79.055023 25512.269531 90.018806 15842.719727 91.054901 52344.398438 92.217003 15186.240234 92.551376 87002.148438 94.065758 755207.875 94.071869 31327.25 105.070389 1062611.5 107.049561 20752.679688 115.054733 17409.419922 116.73568 15447.099609 117.070221 108819.75 117.077721 19421.25 119.077148 42326.261719 119.085838 1274645.625 119.092339 22038.189453 119.094673 28854.269531 120.08094 34355.648438 131.085938 20073.580078 133.101135 120420.046875 134.0728 88778.773438 135.079865 30255.289062 138.994415 27430.509766 148.112183 113529.539062 150.12796 60791.160156 159.040802 19743.810547 159.116882 584329.625 161.132553 1422095.125 161.143051 23193.650391 176.106216 19910.710938 177.127258 343709.53125 187.111526 28520.320312 190.676865 16103.099609 208.47612 17253.429688 226.122559 2006706.375 238.12233 29240.75 250.147385 18910.710938 280.169617 1822552.75 282.185425 299049.90625 298.145477 30680.080078 298.180206 1368080.125 298.21524 35881.789062 336.190765 39517.410156 336.232117 1238187.625 336.274963 30578.320312 354.089325 17458.480469 354.242615 2474958.5 354.289459 27145.380859 354.345276 114992.09375 354.385925 67531.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016271304 PEPMASS=305.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-aminothiazole (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1nccs1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H20N2O2S/c1-10(2)14(19)13-6-4-12(5-7-13)11(3)15(20)18-16-17-8-9-21-16/h4-11,14,19H,1-3H3,(H,17,18,20) INCHIAUX=NQAOEKCMGFCJSI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271304 SCANS=139 51.947269 1168.97998 58.99588 1622.02002 71.050018 9227.519531 74.006737 1689.550049 78.058548 1979.890015 79.054871 1757.609985 90.977417 5692.220215 91.054871 5154.410156 92.553413 6173.810059 93.07061 2458.379883 98.987427 1592.670044 100.062271 3912.040039 101.003593 2465.0 101.017326 456241.90625 101.030724 2964.350098 101.066101 1627.48999 105.070297 45504.539062 107.049294 4204.680176 109.065163 2180.300049 117.07029 14214.05957 121.065247 2234.419922 126.996483 3511.810059 131.08551 7512.649902 134.062531 2257.159912 134.072723 44315.609375 135.080627 7694.580078 145.064987 25011.339844 147.116837 3002.310059 159.080795 3155.51001 159.116669 25729.050781 175.111893 6806.950195 177.111771 3558.060059 177.127441 143322.28125 177.143188 3413.580078 187.111786 249543.1875 228.310623 1532.150024 260.163635 11741.5 287.121124 126835.171875 305.073059 1884.410034 305.131683 39935.898438 305.165924 1553.060059 305.239624 10529.299805 313.832977 1556.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016271305 PEPMASS=304.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3,5-Diamino-1,2,4-triazole (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1n[nH]c(N)n1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C15H21N5O2/c1-8(2)12(21)11-6-4-10(5-7-11)9(3)13(22)17-15-18-14(16)19-20-15/h4-9,12,21H,1-3H3,(H4,16,17,18,19,20,22) INCHIAUX=GJCFOXGJWGBZSJ-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271305 SCANS=140 54.65778 1980.420044 56.322601 2250.22998 58.038429 3286.01001 58.040878 38545.628906 59.176929 2042.099976 67.69986 2108.120117 71.049797 12263.679688 79.054657 3952.860107 83.035858 6252.689941 91.054932 6302.990234 92.55278 8958.129883 100.032959 3700.830078 100.044693 6332.390137 100.048553 18272.519531 100.051437 16706.929688 100.062248 2793700.0 100.07325 17124.179688 100.075829 20985.199219 100.087578 3722.850098 105.070236 69785.0625 106.047653 2672.909912 107.049744 6524.810059 107.882446 2408.070068 111.117302 3370.129883 117.069977 16953.800781 133.064423 2883.22998 134.072678 69075.132812 135.080704 11024.860352 143.11763 3344.709961 145.064789 16914.269531 152.040405 2407.540039 159.116333 4407.879883 164.03186 2285.870117 164.707397 2430.530029 177.114243 4137.259766 177.127289 255555.59375 177.143066 5427.549805 187.111664 135993.75 260.992065 3165.689941 286.16748 4872.810059 304.009583 5182.72998 304.139801 7725.589844 304.178986 5423.649902 304.230499 10232.919922 321.606506 3098.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016271306 PEPMASS=328.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-aminomethylphenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)16-10-8-15(9-11-16)14(3)20(24)21-12-17-6-4-5-7-18(17)22/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=AYPMYNCNXBCNFA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271306 SCANS=141 53.039452 2951.120117 55.055111 7499.319824 57.370319 1425.810059 73.065613 20217.230469 77.039597 2663.389893 79.054863 19432.490234 91.054802 7511.740234 92.119942 1742.689941 92.552788 5760.310059 95.049629 15084.709961 98.362968 1641.390015 105.045563 3679.850098 105.070213 32029.449219 107.049553 862392.9375 107.0644 6218.680176 117.070236 25774.609375 119.08577 78183.242188 123.091904 22264.429688 124.075928 29322.349609 124.095123 9112.719727 129.069641 2767.75 129.102478 4169.049805 131.085907 6182.339844 133.064804 5157.629883 133.101379 11241.219727 134.072693 6509.259766 134.095734 4594.589844 135.080872 2182.800049 135.340012 1917.890015 145.064758 3379.560059 145.101181 5059.549805 147.06987 2102.459961 147.079559 8002.120117 150.091217 2678.800049 157.101257 5139.609863 159.116821 224130.53125 160.121338 2486.580078 161.096298 17989.310547 161.132416 41515.808594 161.145493 2821.120117 162.091263 10993.360352 171.115997 8496.830078 176.10704 11639.730469 177.127487 27857.660156 187.112289 6925.339844 188.143448 11107.459961 198.148682 1826.900024 200.871429 1815.5 204.138443 6649.819824 209.095932 5490.870117 211.111938 2425.179932 216.138046 3989.919922 223.111984 2450.199951 242.344406 1941.329956 244.152206 2257.060059 256.13324 45361.710938 261.137817 1843.209961 265.158447 23205.109375 283.23587 1789.569946 310.179932 455423.625 328.188538 95636.453125 328.666443 3709.52002 329.175781 2641.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016271307 PEPMASS=328.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-aminomethylphenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)16-10-8-15(9-11-16)14(3)20(24)21-12-17-6-4-5-7-18(17)22/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=AYPMYNCNXBCNFA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271307 SCANS=142 50.818451 1441.680054 50.960609 1330.430054 52.734772 1365.599976 55.05529 6499.919922 58.066071 2562.379883 59.715981 1766.819946 64.043709 1633.140015 64.922821 1477.589966 69.034317 8987.200195 71.049942 3160.639893 73.065613 22799.550781 74.244324 1765.410034 77.039238 2136.97998 79.054993 16475.800781 86.06076 2050.179932 86.097076 15305.209961 88.076439 7193.009766 91.054962 8752.540039 92.553207 6416.319824 95.04985 8936.259766 98.060638 7826.240234 105.045357 3418.76001 105.070343 128183.570312 107.049583 367506.0 117.070297 37684.710938 119.077072 2389.77002 119.085831 98045.5625 124.076073 11991.69043 129.069855 1836.920044 129.102325 23055.869141 131.085846 7264.140137 133.064926 2351.800049 133.101028 9235.959961 134.072815 13409.509766 134.097 3473.51001 135.080627 4891.100098 136.29744 1990.969971 144.081268 7723.669922 145.064972 14314.259766 145.101654 2869.0 147.080704 2834.850098 150.091431 111243.296875 154.122513 29614.960938 154.134537 2156.550049 155.019165 1912.880005 159.116898 274496.5625 161.096069 5815.129883 161.132446 45254.050781 162.091385 120588.5625 171.116531 2989.97998 174.091415 3009.850098 175.086502 24094.169922 176.107025 4914.290039 177.127426 120519.507812 177.143478 3217.659912 179.34523 1813.089966 180.101959 5153.890137 186.127838 2364.840088 187.111786 41698.480469 188.143646 31162.949219 196.111862 2391.399902 204.138397 449221.28125 206.154587 3787.830078 210.149094 2347.379883 212.165207 4272.740234 216.138321 40607.078125 216.587738 1982.369995 222.148895 45332.929688 228.159332 5093.379883 234.693726 7144.529785 245.347092 1741.069946 257.222015 4575.970215 265.158722 17548.419922 292.227783 1839.660034 310.180115 71861.476562 328.204132 20672.189453 328.665985 10906.139648 342.424408 1791.930054 352.031189 1955.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016271308 PEPMASS=350.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-aminomethylphenol (known isomers: 2; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)16-10-8-15(9-11-16)14(3)20(24)21-12-17-6-4-5-7-18(17)22/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=AYPMYNCNXBCNFA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271308 SCANS=143 53.98542 1290.939941 66.833267 1474.969971 66.930794 1294.420044 70.714203 1440.550049 74.097893 1476.76001 75.110909 1478.699951 78.679604 1576.930054 92.548813 3397.169922 92.555077 4683.169922 105.070534 1906.23999 120.080818 2221.620117 129.031265 3191.889893 130.232269 1513.27002 147.08017 1450.76001 148.112076 2010.02002 150.077499 12903.80957 159.11702 3466.090088 160.12001 4858.149902 162.035675 2113.620117 175.122589 1496.98999 188.114807 1777.98999 196.112259 4483.189941 201.065689 6503.0 223.123093 8629.709961 244.130722 48393.589844 248.266937 1533.48999 307.239197 2164.689941 315.44809 1542.23999 350.172211 350804.84375 350.222473 4556.740234 350.262451 4604.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016271309 PEPMASS=345.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-aminomethylphenol (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)16-10-8-15(9-11-16)14(3)20(24)21-12-17-6-4-5-7-18(17)22/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=AYPMYNCNXBCNFA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271309 SCANS=144 53.039459 2024.349976 55.055061 6228.470215 56.688702 1766.609985 57.070839 2359.030029 63.839561 2201.01001 71.049828 2305.199951 73.065613 23781.609375 73.27346 1816.849976 74.136513 1839.410034 77.039543 3154.080078 79.054977 18937.050781 86.295753 4753.009766 89.666489 1866.040039 91.054863 6586.27002 92.552773 9089.629883 95.049812 12679.919922 100.062286 5099.609863 105.045097 4444.169922 105.070358 37856.53125 107.049583 981289.9375 107.064392 7523.540039 117.070297 27415.230469 119.085823 84013.398438 121.823036 1814.189941 124.075844 38065.789062 129.101883 3906.77002 131.085495 7406.709961 132.081558 2926.629883 132.329071 2335.699951 133.064728 3348.889893 133.101257 14228.950195 134.072601 5562.370117 134.096725 8834.209961 145.064407 2475.909912 145.101379 4722.649902 147.080444 9948.519531 150.091263 2865.179932 157.101089 5705.299805 159.041641 4223.279785 159.116898 288628.4375 160.124924 3654.72998 161.096039 25732.880859 161.132538 53189.390625 162.091278 14791.330078 171.116867 12156.959961 176.106949 12210.769531 177.127396 34746.410156 187.111923 14687.620117 188.143311 16383.889648 194.868011 2195.540039 195.08075 4553.890137 198.098145 3017.02002 204.138992 11190.769531 209.095871 6054.450195 210.103363 14973.709961 211.106323 27128.460938 212.115463 3151.679932 215.061356 2410.949951 216.063492 2359.870117 216.139008 7627.399902 223.092621 5671.299805 223.111725 3245.110107 237.111923 9872.30957 238.119095 33554.109375 239.125137 33594.371094 254.116806 3339.929932 256.133179 62723.171875 265.15863 29912.390625 277.19101 2834.459961 288.132233 3130.659912 290.146484 2589.909912 302.940247 2342.699951 303.154358 5608.370117 310.106354 6526.160156 310.180054 1114027.5 310.237915 5935.169922 310.252533 5788.740234 312.144379 10557.709961 313.140472 16828.789062 314.147461 13232.919922 315.141327 15416.669922 316.162079 3001.439941 317.171448 2816.27002 318.17923 5361.75 326.976135 2249.340088 327.155945 4900.27002 328.191223 284798.8125 329.1586 37273.789062 330.166656 23769.730469 343.174896 3758.280029 344.182068 17651.5 345.078247 5780.25 345.101501 14986.900391 345.189941 2669838.5 345.259857 15726.5 345.276917 19868.490234 345.302185 6519.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016271310 PEPMASS=290.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCC1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-12(2)17(20)16-8-6-15(7-9-16)13(3)18(21)19-11-10-14-4-5-14/h6-9,12-14,17,20H,4-5,10-11H2,1-3H3,(H,19,21) INCHIAUX=NHOISYADYMBMSM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271310 SCANS=145 53.1208 69777.648438 55.053009 99358.5625 55.055149 876060.75 55.186069 85456.5625 62.318371 94008.296875 63.458359 87713.40625 69.070671 1663063.375 70.419167 84839.65625 71.04689 100657.3125 71.050011 1122372.875 73.061371 83774.46875 73.065613 3205339.75 79.054878 229796.078125 79.184937 89823.046875 86.097069 4076860.5 91.054939 678388.125 92.552513 173305.703125 93.070343 147618.296875 101.13343 98791.390625 105.070343 16899744.0 105.076012 224999.578125 107.049789 686162.125 107.085983 183443.625 109.233757 92067.523438 109.908043 91223.84375 117.07019 1634914.375 119.085823 8945484.0 119.094757 231965.546875 121.06501 147425.578125 131.085602 224494.765625 132.080978 113784.320312 133.064804 221004.578125 133.101227 1054756.125 134.062332 192306.75 134.072723 3716959.5 134.096329 1856667.25 135.080414 970978.375 140.16658 107633.632812 144.081039 570148.9375 144.810959 95125.523438 145.06488 1175790.375 145.100739 115017.921875 150.091431 5897872.0 159.116852 6551887.5 159.126923 143439.625 160.076065 161410.734375 161.132477 12443725.0 162.091309 9898860.0 176.106476 138859.109375 177.127396 34413252.0 187.111771 7003570.5 188.143356 646582.25 203.421539 104748.65625 204.138336 2173051.25 206.153824 411981.8125 216.137909 581931.125 218.132553 214080.359375 218.1539 4949303.5 230.153061 137119.15625 241.25943 88934.140625 272.200684 8471510.0 272.222778 197794.921875 290.211334 23517046.0 290.236847 318586.125 END IONS BEGIN IONS TITLE=CCMSLIB00016271311 PEPMASS=290.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCC1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-12(2)17(20)16-8-6-15(7-9-16)13(3)18(21)19-11-10-14-4-5-14/h6-9,12-14,17,20H,4-5,10-11H2,1-3H3,(H,19,21) INCHIAUX=NHOISYADYMBMSM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271311 SCANS=146 51.216839 16603.839844 52.368759 17197.900391 54.537682 20187.029297 55.055168 212411.265625 63.519989 18183.769531 69.070763 577373.5 70.065804 25996.830078 71.05011 49311.191406 72.551826 22832.880859 73.065598 715309.1875 73.069008 16229.759766 73.069687 28389.210938 79.055122 29602.029297 84.081421 167556.859375 86.097122 1721209.875 91.054871 38924.140625 92.553688 54124.371094 93.659843 20371.699219 101.883957 22005.830078 105.060043 28953.189453 105.070358 2072964.125 107.049767 57267.460938 112.076103 4163208.5 112.112427 91842.28125 117.070038 108517.25 119.085854 399412.78125 119.386421 21461.359375 131.085526 21100.050781 133.101669 56644.761719 134.072906 167350.046875 134.096542 52106.070312 135.080368 57678.53125 140.107132 40088.550781 145.064911 30567.029297 147.024338 23152.5 150.091537 359215.75 159.116882 713264.75 161.132462 611546.8125 162.091202 275588.75 177.111389 29426.839844 177.127426 1391035.875 177.143311 54959.339844 187.111511 239780.78125 204.138672 91057.992188 218.153992 3937678.0 272.200836 4148093.5 272.262787 31244.890625 290.211426 11624570.0 290.236481 185586.4375 290.279114 80057.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016271312 PEPMASS=418.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(c1ccccc1)C(O)c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C27H31NO3/c1-18(2)25(29)23-16-14-20(15-17-23)19(3)27(31)28-24(21-10-6-4-7-11-21)26(30)22-12-8-5-9-13-22/h4-19,24-26,29-30H,1-3H3,(H,28,31) INCHIAUX=QYPNMENZKVVVGF-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271312 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271312 SCANS=147 51.024139 1534.660034 52.177078 1601.280029 54.36256 1745.089966 55.173389 1734.51001 63.787319 1730.869995 67.566856 1862.819946 71.046944 1782.040039 71.050003 22152.910156 77.039848 5148.740234 79.054932 10022.179688 90.653358 1961.47998 91.054817 82471.242188 91.060463 4189.390137 92.550133 4437.870117 92.554817 2221.610107 93.070282 6343.060059 96.998009 2161.889893 103.055023 2610.810059 104.049911 16776.880859 105.033783 8877.990234 105.070328 165608.765625 107.049561 15088.830078 107.085983 6882.660156 117.070229 19645.259766 118.06543 69519.679688 119.085701 4039.070068 121.065041 3843.179932 123.092056 16973.089844 129.101974 2422.840088 131.085388 2213.26001 133.064667 5289.399902 133.101074 5140.75 134.072693 137829.15625 135.080566 28950.119141 148.550842 2158.790039 150.090836 3102.679932 159.11676 19244.300781 167.085739 3212.23999 177.094742 3071.939941 177.12738 460521.40625 178.077637 90690.453125 179.085464 189832.640625 196.074631 18552.330078 196.082352 16302.530273 196.112122 2690084.75 196.141541 14589.049805 196.149658 16513.609375 197.096039 8818.30957 204.138855 6851.290039 248.451736 2227.179932 365.458252 2572.909912 382.217255 3214.879883 400.227173 102638.976562 418.11496 4251.640137 418.256042 10767.450195 418.342499 26983.480469 444.506165 2312.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016271313 PEPMASS=418.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(c1ccccc1)C(O)c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C27H31NO3/c1-18(2)25(29)23-16-14-20(15-17-23)19(3)27(31)28-24(21-10-6-4-7-11-21)26(30)22-12-8-5-9-13-22/h4-19,24-26,29-30H,1-3H3,(H,28,31) INCHIAUX=QYPNMENZKVVVGF-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271313 SCANS=148 70.80986 15119.089844 71.049896 241922.28125 73.065407 14533.080078 73.403183 16097.830078 79.055 92336.226562 91.050346 17541.300781 91.054787 772518.4375 91.059486 13713.530273 92.550888 76698.226562 93.070297 71375.40625 95.049492 25654.0 101.697304 15300.299805 103.054817 22253.869141 104.049698 156865.109375 104.054939 14935.110352 105.033737 96166.0 105.070282 1471548.0 105.076134 18438.759766 107.049797 123555.1875 107.08609 75483.976562 117.057762 28825.130859 117.070084 129387.773438 118.065399 631931.3125 119.085388 49305.679688 121.065132 51612.160156 125.493538 15165.290039 126.004532 14078.799805 133.064957 46464.128906 133.101044 56879.609375 134.072647 1192787.375 135.080444 236864.34375 150.09108 52875.75 159.116852 124002.09375 161.130814 15034.889648 162.092957 20467.060547 177.070984 21388.199219 177.127335 4534577.0 178.077591 844941.375 179.085449 1791382.125 194.096161 33875.050781 196.074966 185292.328125 196.082291 157771.125 196.112091 25952762.0 196.141205 136350.875 196.150208 170164.484375 196.181717 29371.080078 197.095673 37378.230469 204.138535 80694.867188 204.154724 16728.720703 222.150345 17266.759766 231.561737 22658.910156 266.292572 17296.929688 362.248047 17633.830078 382.215607 57643.789062 400.173187 32573.939453 400.226959 941151.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016271314 PEPMASS=312.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_p-toluidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(NC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1 INCHI=InChI=1S/C20H25NO2/c1-13(2)19(22)17-9-7-16(8-10-17)15(4)20(23)21-18-11-5-14(3)6-12-18/h5-13,15,19,22H,1-4H3,(H,21,23) INCHIAUX=KETQSLUKQPUQQE-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271314 SCANS=149 55.055161 25457.830078 55.712372 1319.02002 64.507736 1488.660034 65.039429 1754.300049 67.251823 1687.880005 71.049843 4959.540039 71.33551 1768.569946 73.065613 67007.507812 79.054962 5258.02002 91.054901 15958.330078 92.550926 7601.379883 93.057907 15771.700195 93.070374 2016.01001 103.054642 3454.429932 105.070343 255600.671875 106.065559 22233.150391 107.049599 3878.76001 107.0858 3552.610107 108.081192 200907.890625 109.064873 2302.01001 109.101738 1869.969971 117.070221 26051.560547 119.085838 218471.109375 120.081429 1719.130005 131.085724 4823.140137 132.094025 1986.920044 133.064682 1763.859985 133.101273 19243.400391 134.060211 8038.799805 134.072678 23520.189453 134.096512 14638.969727 135.080948 5520.220215 159.103409 3748.209961 159.116898 87921.601562 161.132507 212692.703125 162.091476 5681.470215 162.127777 6596.589844 173.702377 1868.040039 177.115875 1043.650024 177.12738 51948.730469 187.112579 9057.139648 222.127991 8540.870117 240.138229 327502.8125 252.138412 6156.419922 277.216339 2412.409912 294.185242 297552.28125 296.684906 1807.349976 309.093933 1739.050049 311.986176 4815.259766 312.097076 3346.73999 312.195496 242757.609375 312.753204 3329.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016271315 PEPMASS=348.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-amino-4-chlorophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc(Cl)ccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22ClNO3/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)21-16-10-15(20)8-9-17(16)22/h4-12,18,22-23H,1-3H3,(H,21,24) INCHIAUX=FOJWUXREMXYSBH-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271315 SCANS=150 52.332909 1415.160034 55.0527 3257.159912 55.055149 33505.441406 55.057671 3517.909912 57.070881 1756.52002 68.050369 1975.329956 71.049873 7718.569824 72.728813 1559.819946 73.061333 2048.290039 73.065567 75915.648438 73.06971 2107.169922 73.076576 1736.589966 79.054848 9589.5 81.070541 5959.850098 91.054848 55259.230469 92.548981 5177.350098 92.555008 3783.830078 93.070343 4684.310059 95.049583 3208.209961 99.346443 2220.340088 103.054527 3899.429932 105.07032 374242.8125 107.049438 4668.359863 107.086273 4245.069824 108.04464 3246.02002 109.052643 7969.359863 114.011063 7286.02002 115.054764 9229.419922 116.062683 3038.620117 117.070183 169765.78125 119.0858 378370.21875 121.064903 2784.459961 123.499207 1934.300049 124.056297 3804.459961 126.994438 2763.97998 127.035522 67233.5 129.070175 4075.139893 130.078049 3017.850098 131.085526 37871.21875 132.093399 2649.52002 133.065201 3633.870117 133.101212 40391.550781 134.072662 45688.601562 135.080597 8112.629883 141.040329 1759.189941 142.005554 40982.351562 143.012955 4187.529785 143.086121 2027.26001 144.021072 86430.007812 144.093735 5102.450195 145.064926 5692.640137 145.101395 3079.070068 157.101074 2066.449951 159.065353 2211.649902 159.08197 5425.060059 159.090012 10855.69043 159.116837 1470844.5 161.132431 81882.320312 162.0914 4654.870117 170.000443 18682.289062 170.036728 7103.660156 173.128571 3513.810059 175.086395 2651.870117 177.115051 1801.859985 177.127335 101934.710938 182.312393 1914.040039 187.111832 9390.339844 198.06781 15519.839844 202.41684 2264.52002 219.088913 2097.600098 231.096695 1716.180054 260.082672 2548.0 276.078705 25129.160156 276.118896 19235.529297 288.079041 8632.349609 294.463593 1944.359985 295.225647 3305.97998 302.094574 4071.969971 305.735748 2697.51001 312.117371 2173.810059 313.752594 2331.429932 314.250793 2520.080078 330.09549 9837.879883 330.125488 482263.78125 330.16391 31193.339844 348.18161 6986.290039 348.294891 12053.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271316 PEPMASS=319.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-amino-1-methylpiperidine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CCN(C)CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30N2O2/c1-13(2)18(22)16-7-5-15(6-8-16)14(3)19(23)20-17-9-11-21(4)12-10-17/h5-8,13-14,17-18,22H,9-12H2,1-4H3,(H,20,23) INCHIAUX=BDKOPWWFSTZZQJ-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271316 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271316 SCANS=151 55.05521 656049.3125 56.050289 459565.53125 56.233181 95961.023438 62.25597 77855.257812 67.155434 110763.6875 70.065964 1866427.375 71.049828 912812.0 79.05497 198902.34375 79.808319 201715.453125 83.073357 105038.078125 91.054764 185034.734375 92.552887 299744.8125 93.070213 106213.703125 96.081306 1285614.375 98.096939 29527988.0 105.064659 61096.390625 105.070259 4782341.5 107.049507 460972.78125 107.08577 153383.75 113.107643 167149.53125 115.123337 3267180.0 117.070229 417378.9375 119.08551 162524.125 121.06517 229301.984375 133.101303 218744.859375 134.072662 3001459.0 135.080643 972253.6875 141.102158 2459128.25 142.365524 102315.84375 145.06514 165699.671875 159.116592 1023831.5 161.132431 416121.4375 171.485977 109478.257812 176.106689 194376.90625 177.127365 14555172.0 187.111542 2077958.125 214.629944 106355.898438 260.211731 114983.976562 262.179443 167528.296875 270.185547 790987.8125 287.210785 113723.171875 288.169373 130060.65625 288.195648 5198010.5 288.221252 69413.78125 301.227356 8639372.0 302.21051 148303.640625 319.15918 532790.125 319.237823 84937376.0 319.316559 575044.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016271317 PEPMASS=290.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cyclopentylamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-12(2)17(20)15-10-8-14(9-11-15)13(3)18(21)19-16-6-4-5-7-16/h8-13,16-17,20H,4-7H2,1-3H3,(H,19,21) INCHIAUX=PNANIFOASVEITA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271317 SCANS=152 53.1208 69777.648438 55.053009 99358.5625 55.055149 876060.75 55.186069 85456.5625 62.318371 94008.296875 63.458359 87713.40625 69.070671 1663063.375 70.419167 84839.65625 71.04689 100657.3125 71.050011 1122372.875 73.061371 83774.46875 73.065613 3205339.75 79.054878 229796.078125 79.184937 89823.046875 86.097069 4076860.5 91.054939 678388.125 92.552513 173305.703125 93.070343 147618.296875 101.13343 98791.390625 105.070343 16899744.0 105.076012 224999.578125 107.049789 686162.125 107.085983 183443.625 109.233757 92067.523438 109.908043 91223.84375 117.07019 1634914.375 119.085823 8945484.0 119.094757 231965.546875 121.06501 147425.578125 131.085602 224494.765625 132.080978 113784.320312 133.064804 221004.578125 133.101227 1054756.125 134.062332 192306.75 134.072723 3716959.5 134.096329 1856667.25 135.080414 970978.375 140.16658 107633.632812 144.081039 570148.9375 144.810959 95125.523438 145.06488 1175790.375 145.100739 115017.921875 150.091431 5897872.0 159.116852 6551887.5 159.126923 143439.625 160.076065 161410.734375 161.132477 12443725.0 162.091309 9898860.0 176.106476 138859.109375 177.127396 34413252.0 187.111771 7003570.5 188.143356 646582.25 203.421539 104748.65625 204.138336 2173051.25 206.153824 411981.8125 216.137909 581931.125 218.132553 214080.359375 218.1539 4949303.5 230.153061 137119.15625 241.25943 88934.140625 272.200684 8471510.0 272.222778 197794.921875 290.211334 23517046.0 290.236847 318586.125 END IONS BEGIN IONS TITLE=CCMSLIB00016271318 PEPMASS=290.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cyclopentylamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-12(2)17(20)15-10-8-14(9-11-15)13(3)18(21)19-16-6-4-5-7-16/h8-13,16-17,20H,4-7H2,1-3H3,(H,19,21) INCHIAUX=PNANIFOASVEITA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271318 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271318 SCANS=153 51.216839 16603.839844 52.368759 17197.900391 54.537682 20187.029297 55.055168 212411.265625 63.519989 18183.769531 69.070763 577373.5 70.065804 25996.830078 71.05011 49311.191406 72.551826 22832.880859 73.065598 715309.1875 73.069008 16229.759766 73.069687 28389.210938 79.055122 29602.029297 84.081421 167556.859375 86.097122 1721209.875 91.054871 38924.140625 92.553688 54124.371094 93.659843 20371.699219 101.883957 22005.830078 105.060043 28953.189453 105.070358 2072964.125 107.049767 57267.460938 112.076103 4163208.5 112.112427 91842.28125 117.070038 108517.25 119.085854 399412.78125 119.386421 21461.359375 131.085526 21100.050781 133.101669 56644.761719 134.072906 167350.046875 134.096542 52106.070312 135.080368 57678.53125 140.107132 40088.550781 145.064911 30567.029297 147.024338 23152.5 150.091537 359215.75 159.116882 713264.75 161.132462 611546.8125 162.091202 275588.75 177.111389 29426.839844 177.127426 1391035.875 177.143311 54959.339844 187.111511 239780.78125 204.138672 91057.992188 218.153992 3937678.0 272.200836 4148093.5 272.262787 31244.890625 290.211426 11624570.0 290.236481 185586.4375 290.279114 80057.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016271319 PEPMASS=262.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Cyclopropylamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO2/c1-10(2)15(18)13-6-4-12(5-7-13)11(3)16(19)17-14-8-9-14/h4-7,10-11,14-15,18H,8-9H2,1-3H3,(H,17,19) INCHIAUX=WESLWTXBWYXBBB-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271319 SCANS=154 53.766312 4649.830078 55.05513 25016.839844 58.06601 68334.546875 76.076447 349041.1875 76.080177 7144.890137 77.083092 5613.540039 79.600288 5464.669922 81.070236 8854.830078 81.844391 6448.419922 91.054817 73063.5625 92.552559 18285.990234 94.398453 6109.839844 103.188103 5898.540039 105.070152 51100.96875 115.054771 14638.860352 117.070129 229852.171875 117.078423 11550.740234 119.085907 18258.910156 130.078003 6601.0 131.08551 52482.550781 134.072952 7702.089844 135.080353 7098.200195 140.947342 6414.879883 144.093201 14760.419922 159.0896 10461.179688 159.116837 2045196.625 161.513336 6135.029785 162.090744 10505.509766 177.127457 204831.59375 187.111542 20874.380859 188.657669 5920.350098 190.122894 9545.540039 191.712738 6810.720215 226.124191 6260.029785 243.262024 6291.169922 244.169449 105001.296875 245.153488 80745.3125 251.939636 5780.529785 253.551544 5989.200195 262.179993 666510.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271320 PEPMASS=262.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Cyclopropylamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO2/c1-10(2)15(18)13-6-4-12(5-7-13)11(3)16(19)17-14-8-9-14/h4-7,10-11,14-15,18H,8-9H2,1-3H3,(H,17,19) INCHIAUX=WESLWTXBWYXBBB-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271320 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271320 SCANS=155 53.900909 15147.620117 54.73785 14980.099609 55.05526 33778.78125 57.66317 14689.660156 58.06604 5176759.0 58.07198 26684.279297 58.257401 15233.389648 71.046753 14785.519531 71.049927 734182.375 73.065491 118694.773438 77.039177 29779.589844 79.055023 211572.40625 91.05481 340171.6875 92.062721 37415.289062 92.550339 37102.859375 93.070267 123672.476562 105.055779 27250.269531 105.064522 57583.820312 105.070297 4340956.0 107.049507 403673.1875 107.085869 152456.390625 115.054443 34729.53125 117.070084 401106.59375 119.085732 345825.40625 121.065102 153830.125 121.073143 24375.689453 133.064819 136006.171875 133.101318 155656.03125 134.072662 3440613.25 135.08049 696152.3125 143.888962 20550.660156 145.064835 65941.601562 149.132874 39460.109375 159.116714 471771.6875 161.132599 249521.421875 162.091156 32663.0 177.095352 121006.226562 177.101883 89048.242188 177.127365 14456181.0 177.153107 78606.09375 177.159424 89912.6875 187.111557 516442.65625 190.123001 64415.101562 219.871277 21055.589844 220.21788 17972.460938 244.169418 247439.515625 262.180023 636393.875 END IONS BEGIN IONS TITLE=CCMSLIB00016271321 PEPMASS=279.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Cyclopropylamine (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO2/c1-10(2)15(18)13-6-4-12(5-7-13)11(3)16(19)17-14-8-9-14/h4-7,10-11,14-15,18H,8-9H2,1-3H3,(H,17,19) INCHIAUX=WESLWTXBWYXBBB-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271321 SCANS=156 55.055229 2690.530029 58.06604 319697.90625 58.06831 3673.540039 65.543793 1766.880005 71.049927 35020.871094 71.053551 3237.959961 73.065582 6439.359863 74.203819 1420.890015 75.528069 1548.959961 79.054947 8013.879883 86.09713 1956.189941 91.054642 11193.509766 92.549744 7264.580078 93.070633 4633.859863 103.06768 1540.930054 105.07029 211588.6875 106.029427 2907.570068 107.049553 20064.339844 107.085922 8049.330078 117.070267 17170.339844 117.268158 1614.969971 118.065353 1687.599976 119.0858 17900.130859 120.804527 1523.829956 121.065147 7658.810059 123.091927 7603.700195 124.095207 5149.629883 127.035103 2350.790039 129.102188 12195.339844 131.085587 2052.350098 133.06456 5474.970215 133.101212 9587.950195 133.339157 1536.459961 134.072662 150860.28125 135.055069 1554.73999 135.080399 35154.800781 145.06485 3656.080078 149.023209 6637.02002 159.092773 2986.530029 159.116791 19203.820312 161.132401 14061.19043 162.091827 2746.080078 163.086594 11662.05957 174.181137 1576.410034 175.086319 4480.810059 177.086105 2565.899902 177.12735 864016.0 177.153107 4320.410156 177.1595 7008.859863 179.086121 3394.070068 187.111588 46699.96875 190.122055 7787.580078 196.112656 7496.419922 208.144531 4737.740234 232.038574 2145.919922 244.16951 43794.429688 249.133545 2091.419922 262.180054 357253.84375 279.185638 20317.640625 279.211578 1678.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271322 PEPMASS=328.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_o-Anisidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(22)16-11-9-15(10-12-16)14(3)20(23)21-17-7-5-6-8-18(17)24-4/h5-14,19,22H,1-4H3,(H,21,23) INCHIAUX=CRRGRNPDFPPZQY-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271322 SCANS=157 53.039452 2951.120117 55.055111 7499.319824 57.370319 1425.810059 73.065613 20217.230469 77.039597 2663.389893 79.054863 19432.490234 91.054802 7511.740234 92.119942 1742.689941 92.552788 5760.310059 95.049629 15084.709961 98.362968 1641.390015 105.045563 3679.850098 105.070213 32029.449219 107.049553 862392.9375 107.0644 6218.680176 117.070236 25774.609375 119.08577 78183.242188 123.091904 22264.429688 124.075928 29322.349609 124.095123 9112.719727 129.069641 2767.75 129.102478 4169.049805 131.085907 6182.339844 133.064804 5157.629883 133.101379 11241.219727 134.072693 6509.259766 134.095734 4594.589844 135.080872 2182.800049 135.340012 1917.890015 145.064758 3379.560059 145.101181 5059.549805 147.06987 2102.459961 147.079559 8002.120117 150.091217 2678.800049 157.101257 5139.609863 159.116821 224130.53125 160.121338 2486.580078 161.096298 17989.310547 161.132416 41515.808594 161.145493 2821.120117 162.091263 10993.360352 171.115997 8496.830078 176.10704 11639.730469 177.127487 27857.660156 187.112289 6925.339844 188.143448 11107.459961 198.148682 1826.900024 200.871429 1815.5 204.138443 6649.819824 209.095932 5490.870117 211.111938 2425.179932 216.138046 3989.919922 223.111984 2450.199951 242.344406 1941.329956 244.152206 2257.060059 256.13324 45361.710938 261.137817 1843.209961 265.158447 23205.109375 283.23587 1789.569946 310.179932 455423.625 328.188538 95636.453125 328.666443 3709.52002 329.175781 2641.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016271323 PEPMASS=328.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_o-Anisidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(22)16-11-9-15(10-12-16)14(3)20(23)21-17-7-5-6-8-18(17)24-4/h5-14,19,22H,1-4H3,(H,21,23) INCHIAUX=CRRGRNPDFPPZQY-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271323 SCANS=158 50.818451 1441.680054 50.960609 1330.430054 52.734772 1365.599976 55.05529 6499.919922 58.066071 2562.379883 59.715981 1766.819946 64.043709 1633.140015 64.922821 1477.589966 69.034317 8987.200195 71.049942 3160.639893 73.065613 22799.550781 74.244324 1765.410034 77.039238 2136.97998 79.054993 16475.800781 86.06076 2050.179932 86.097076 15305.209961 88.076439 7193.009766 91.054962 8752.540039 92.553207 6416.319824 95.04985 8936.259766 98.060638 7826.240234 105.045357 3418.76001 105.070343 128183.570312 107.049583 367506.0 117.070297 37684.710938 119.077072 2389.77002 119.085831 98045.5625 124.076073 11991.69043 129.069855 1836.920044 129.102325 23055.869141 131.085846 7264.140137 133.064926 2351.800049 133.101028 9235.959961 134.072815 13409.509766 134.097 3473.51001 135.080627 4891.100098 136.29744 1990.969971 144.081268 7723.669922 145.064972 14314.259766 145.101654 2869.0 147.080704 2834.850098 150.091431 111243.296875 154.122513 29614.960938 154.134537 2156.550049 155.019165 1912.880005 159.116898 274496.5625 161.096069 5815.129883 161.132446 45254.050781 162.091385 120588.5625 171.116531 2989.97998 174.091415 3009.850098 175.086502 24094.169922 176.107025 4914.290039 177.127426 120519.507812 177.143478 3217.659912 179.34523 1813.089966 180.101959 5153.890137 186.127838 2364.840088 187.111786 41698.480469 188.143646 31162.949219 196.111862 2391.399902 204.138397 449221.28125 206.154587 3787.830078 210.149094 2347.379883 212.165207 4272.740234 216.138321 40607.078125 216.587738 1982.369995 222.148895 45332.929688 228.159332 5093.379883 234.693726 7144.529785 245.347092 1741.069946 257.222015 4575.970215 265.158722 17548.419922 292.227783 1839.660034 310.180115 71861.476562 328.204132 20672.189453 328.665985 10906.139648 342.424408 1791.930054 352.031189 1955.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016271324 PEPMASS=350.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_o-Anisidine (known isomers: 2; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(22)16-11-9-15(10-12-16)14(3)20(23)21-17-7-5-6-8-18(17)24-4/h5-14,19,22H,1-4H3,(H,21,23) INCHIAUX=CRRGRNPDFPPZQY-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271324 SCANS=159 53.98542 1290.939941 66.833267 1474.969971 66.930794 1294.420044 70.714203 1440.550049 74.097893 1476.76001 75.110909 1478.699951 78.679604 1576.930054 92.548813 3397.169922 92.555077 4683.169922 105.070534 1906.23999 120.080818 2221.620117 129.031265 3191.889893 130.232269 1513.27002 147.08017 1450.76001 148.112076 2010.02002 150.077499 12903.80957 159.11702 3466.090088 160.12001 4858.149902 162.035675 2113.620117 175.122589 1496.98999 188.114807 1777.98999 196.112259 4483.189941 201.065689 6503.0 223.123093 8629.709961 244.130722 48393.589844 248.266937 1533.48999 307.239197 2164.689941 315.44809 1542.23999 350.172211 350804.84375 350.222473 4556.740234 350.262451 4604.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016271325 PEPMASS=345.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_o-Anisidine (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(22)16-11-9-15(10-12-16)14(3)20(23)21-17-7-5-6-8-18(17)24-4/h5-14,19,22H,1-4H3,(H,21,23) INCHIAUX=CRRGRNPDFPPZQY-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271325 SCANS=160 53.039459 2024.349976 55.055061 6228.470215 56.688702 1766.609985 57.070839 2359.030029 63.839561 2201.01001 71.049828 2305.199951 73.065613 23781.609375 73.27346 1816.849976 74.136513 1839.410034 77.039543 3154.080078 79.054977 18937.050781 86.295753 4753.009766 89.666489 1866.040039 91.054863 6586.27002 92.552773 9089.629883 95.049812 12679.919922 100.062286 5099.609863 105.045097 4444.169922 105.070358 37856.53125 107.049583 981289.9375 107.064392 7523.540039 117.070297 27415.230469 119.085823 84013.398438 121.823036 1814.189941 124.075844 38065.789062 129.101883 3906.77002 131.085495 7406.709961 132.081558 2926.629883 132.329071 2335.699951 133.064728 3348.889893 133.101257 14228.950195 134.072601 5562.370117 134.096725 8834.209961 145.064407 2475.909912 145.101379 4722.649902 147.080444 9948.519531 150.091263 2865.179932 157.101089 5705.299805 159.041641 4223.279785 159.116898 288628.4375 160.124924 3654.72998 161.096039 25732.880859 161.132538 53189.390625 162.091278 14791.330078 171.116867 12156.959961 176.106949 12210.769531 177.127396 34746.410156 187.111923 14687.620117 188.143311 16383.889648 194.868011 2195.540039 195.08075 4553.890137 198.098145 3017.02002 204.138992 11190.769531 209.095871 6054.450195 210.103363 14973.709961 211.106323 27128.460938 212.115463 3151.679932 215.061356 2410.949951 216.063492 2359.870117 216.139008 7627.399902 223.092621 5671.299805 223.111725 3245.110107 237.111923 9872.30957 238.119095 33554.109375 239.125137 33594.371094 254.116806 3339.929932 256.133179 62723.171875 265.15863 29912.390625 277.19101 2834.459961 288.132233 3130.659912 290.146484 2589.909912 302.940247 2342.699951 303.154358 5608.370117 310.106354 6526.160156 310.180054 1114027.5 310.237915 5935.169922 310.252533 5788.740234 312.144379 10557.709961 313.140472 16828.789062 314.147461 13232.919922 315.141327 15416.669922 316.162079 3001.439941 317.171448 2816.27002 318.17923 5361.75 326.976135 2249.340088 327.155945 4900.27002 328.191223 284798.8125 329.1586 37273.789062 330.166656 23769.730469 343.174896 3758.280029 344.182068 17651.5 345.078247 5780.25 345.101501 14986.900391 345.189941 2669838.5 345.259857 15726.5 345.276917 19868.490234 345.302185 6519.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016271326 PEPMASS=354.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1ccccc1C(C)(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H31NO2/c1-15(2)21(25)18-13-11-17(12-14-18)16(3)22(26)24-20-10-8-7-9-19(20)23(4,5)6/h7-16,21,25H,1-6H3,(H,24,26) INCHIAUX=GEOUNTJKMRJWLM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271326 SCANS=161 52.77636 14657.429688 55.055199 112809.34375 57.068352 17274.800781 57.070801 225515.296875 61.664829 15482.360352 63.54512 14195.179688 64.631416 15861.570312 73.06189 27902.279297 73.065628 379891.75 79.055023 25512.269531 90.018806 15842.719727 91.054901 52344.398438 92.217003 15186.240234 92.551376 87002.148438 94.065758 755207.875 94.071869 31327.25 105.070389 1062611.5 107.049561 20752.679688 115.054733 17409.419922 116.73568 15447.099609 117.070221 108819.75 117.077721 19421.25 119.077148 42326.261719 119.085838 1274645.625 119.092339 22038.189453 119.094673 28854.269531 120.08094 34355.648438 131.085938 20073.580078 133.101135 120420.046875 134.0728 88778.773438 135.079865 30255.289062 138.994415 27430.509766 148.112183 113529.539062 150.12796 60791.160156 159.040802 19743.810547 159.116882 584329.625 161.132553 1422095.125 161.143051 23193.650391 176.106216 19910.710938 177.127258 343709.53125 187.111526 28520.320312 190.676865 16103.099609 208.47612 17253.429688 226.122559 2006706.375 238.12233 29240.75 250.147385 18910.710938 280.169617 1822552.75 282.185425 299049.90625 298.145477 30680.080078 298.180206 1368080.125 298.21524 35881.789062 336.190765 39517.410156 336.232117 1238187.625 336.274963 30578.320312 354.089325 17458.480469 354.242615 2474958.5 354.289459 27145.380859 354.345276 114992.09375 354.385925 67531.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016271327 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_(1R,2R)-2-Aminocyclopentanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H]1CCC[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-11(2)17(21)14-9-7-13(8-10-14)12(3)18(22)19-15-5-4-6-16(15)20/h7-12,15-17,20-21H,4-6H2,1-3H3,(H,19,22)/t12?,15-,16-,17?/m1/s1 INCHIAUX=DYFRYQXFFLLCMT-UNXMRWRESA-N PUBMED=OH_IBU_new_amine.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271327 SCANS=162 52.22945 82030.046875 55.055149 182077.46875 55.269951 64094.949219 66.463226 78576.289062 67.051613 116215.898438 67.055077 1630463.0 71.049911 698317.5 73.065498 311964.1875 73.629547 73981.523438 78.539719 81729.078125 79.055023 132483.515625 81.948463 68037.203125 84.081451 28053092.0 84.091751 154753.453125 85.981567 83910.476562 91.054749 549778.375 92.548882 333291.46875 92.555389 260584.34375 100.062668 166375.40625 102.091827 3439399.25 102.098808 101788.976562 105.07032 5890119.0 107.049583 355707.3125 107.085953 143512.75 117.070236 1562974.25 119.077042 127967.070312 119.085808 4715485.5 121.065109 105301.726562 131.085815 207950.640625 133.101532 470244.0 134.072693 2902419.75 135.080566 636758.75 150.091415 2400919.0 150.103149 152648.359375 159.116852 12859172.0 161.132477 3044921.5 162.091324 824119.5 176.106949 124258.367188 177.12738 10850861.0 180.101578 80585.273438 204.138321 7029011.5 216.138443 172352.375 222.148788 474360.8125 270.185059 13478578.0 271.16861 201758.484375 288.195618 24209506.0 288.221191 346461.5 306.205597 757242.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016271328 PEPMASS=340.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-propylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCc1ccc(NC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1 INCHI=InChI=1S/C22H29NO2/c1-5-6-17-7-13-20(14-8-17)23-22(25)16(4)18-9-11-19(12-10-18)21(24)15(2)3/h7-16,21,24H,5-6H2,1-4H3,(H,23,25) INCHIAUX=DHAQATGROIKQJT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271328 SCANS=163 53.42506 5745.890137 55.05278 10763.280273 55.05518 146773.53125 57.07077 9551.860352 64.002419 9352.879883 71.049767 30269.609375 73.065613 374918.28125 79.055023 56043.539062 80.440338 9332.910156 91.054787 85478.4375 92.05011 45561.550781 92.5494 30508.140625 92.555702 15171.950195 93.057968 13583.509766 93.070602 11133.959961 94.059502 17691.0 94.065697 667373.8125 95.049797 16355.419922 97.484413 7667.669922 103.054764 20835.230469 105.070312 1757679.375 106.065491 17991.449219 107.049652 10585.469727 107.085762 24053.710938 115.054413 8850.669922 117.070183 169285.125 119.085823 1506487.625 120.081078 26523.210938 121.064491 15913.69043 124.941528 8848.400391 130.065201 10066.830078 131.085556 31005.390625 132.09343 16860.960938 133.064667 15420.129883 133.101303 177029.828125 134.072784 176199.9375 134.096497 410484.65625 134.106995 9883.75 135.080261 40888.75 136.112122 1245168.875 145.065063 15267.549805 145.101181 8907.179688 145.928574 9119.879883 148.075806 51478.140625 155.620758 9077.360352 159.116913 617792.9375 161.132477 1642693.0 162.090973 59841.640625 162.127609 77416.40625 166.124573 8698.900391 177.111588 10245.799805 177.12735 364715.875 179.990494 8383.620117 187.11232 63826.269531 190.159119 54844.058594 192.763168 9330.280273 226.122223 69511.992188 250.159866 32526.880859 256.2836 10866.080078 268.169525 2234790.25 280.16922 76069.453125 322.21637 2180663.0 339.993561 19839.869141 340.14151 25725.240234 340.227051 1933748.5 340.295929 33392.921875 340.313843 17413.230469 340.337891 131374.625 END IONS BEGIN IONS TITLE=CCMSLIB00016271329 PEPMASS=328.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccc(O)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)17-9-7-16(8-10-17)14(3)20(24)21-12-15-5-4-6-18(22)11-15/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=IXILDBFKQREGDT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271329 SCANS=164 53.039452 2951.120117 55.055111 7499.319824 57.370319 1425.810059 73.065613 20217.230469 77.039597 2663.389893 79.054863 19432.490234 91.054802 7511.740234 92.119942 1742.689941 92.552788 5760.310059 95.049629 15084.709961 98.362968 1641.390015 105.045563 3679.850098 105.070213 32029.449219 107.049553 862392.9375 107.0644 6218.680176 117.070236 25774.609375 119.08577 78183.242188 123.091904 22264.429688 124.075928 29322.349609 124.095123 9112.719727 129.069641 2767.75 129.102478 4169.049805 131.085907 6182.339844 133.064804 5157.629883 133.101379 11241.219727 134.072693 6509.259766 134.095734 4594.589844 135.080872 2182.800049 135.340012 1917.890015 145.064758 3379.560059 145.101181 5059.549805 147.06987 2102.459961 147.079559 8002.120117 150.091217 2678.800049 157.101257 5139.609863 159.116821 224130.53125 160.121338 2486.580078 161.096298 17989.310547 161.132416 41515.808594 161.145493 2821.120117 162.091263 10993.360352 171.115997 8496.830078 176.10704 11639.730469 177.127487 27857.660156 187.112289 6925.339844 188.143448 11107.459961 198.148682 1826.900024 200.871429 1815.5 204.138443 6649.819824 209.095932 5490.870117 211.111938 2425.179932 216.138046 3989.919922 223.111984 2450.199951 242.344406 1941.329956 244.152206 2257.060059 256.13324 45361.710938 261.137817 1843.209961 265.158447 23205.109375 283.23587 1789.569946 310.179932 455423.625 328.188538 95636.453125 328.666443 3709.52002 329.175781 2641.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016271330 PEPMASS=328.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccc(O)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)17-9-7-16(8-10-17)14(3)20(24)21-12-15-5-4-6-18(22)11-15/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=IXILDBFKQREGDT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271330 SCANS=165 50.818451 1441.680054 50.960609 1330.430054 52.734772 1365.599976 55.05529 6499.919922 58.066071 2562.379883 59.715981 1766.819946 64.043709 1633.140015 64.922821 1477.589966 69.034317 8987.200195 71.049942 3160.639893 73.065613 22799.550781 74.244324 1765.410034 77.039238 2136.97998 79.054993 16475.800781 86.06076 2050.179932 86.097076 15305.209961 88.076439 7193.009766 91.054962 8752.540039 92.553207 6416.319824 95.04985 8936.259766 98.060638 7826.240234 105.045357 3418.76001 105.070343 128183.570312 107.049583 367506.0 117.070297 37684.710938 119.077072 2389.77002 119.085831 98045.5625 124.076073 11991.69043 129.069855 1836.920044 129.102325 23055.869141 131.085846 7264.140137 133.064926 2351.800049 133.101028 9235.959961 134.072815 13409.509766 134.097 3473.51001 135.080627 4891.100098 136.29744 1990.969971 144.081268 7723.669922 145.064972 14314.259766 145.101654 2869.0 147.080704 2834.850098 150.091431 111243.296875 154.122513 29614.960938 154.134537 2156.550049 155.019165 1912.880005 159.116898 274496.5625 161.096069 5815.129883 161.132446 45254.050781 162.091385 120588.5625 171.116531 2989.97998 174.091415 3009.850098 175.086502 24094.169922 176.107025 4914.290039 177.127426 120519.507812 177.143478 3217.659912 179.34523 1813.089966 180.101959 5153.890137 186.127838 2364.840088 187.111786 41698.480469 188.143646 31162.949219 196.111862 2391.399902 204.138397 449221.28125 206.154587 3787.830078 210.149094 2347.379883 212.165207 4272.740234 216.138321 40607.078125 216.587738 1982.369995 222.148895 45332.929688 228.159332 5093.379883 234.693726 7144.529785 245.347092 1741.069946 257.222015 4575.970215 265.158722 17548.419922 292.227783 1839.660034 310.180115 71861.476562 328.204132 20672.189453 328.665985 10906.139648 342.424408 1791.930054 352.031189 1955.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016271331 PEPMASS=350.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccc(O)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)17-9-7-16(8-10-17)14(3)20(24)21-12-15-5-4-6-18(22)11-15/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=IXILDBFKQREGDT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271331 SCANS=166 53.98542 1290.939941 66.833267 1474.969971 66.930794 1294.420044 70.714203 1440.550049 74.097893 1476.76001 75.110909 1478.699951 78.679604 1576.930054 92.548813 3397.169922 92.555077 4683.169922 105.070534 1906.23999 120.080818 2221.620117 129.031265 3191.889893 130.232269 1513.27002 147.08017 1450.76001 148.112076 2010.02002 150.077499 12903.80957 159.11702 3466.090088 160.12001 4858.149902 162.035675 2113.620117 175.122589 1496.98999 188.114807 1777.98999 196.112259 4483.189941 201.065689 6503.0 223.123093 8629.709961 244.130722 48393.589844 248.266937 1533.48999 307.239197 2164.689941 315.44809 1542.23999 350.172211 350804.84375 350.222473 4556.740234 350.262451 4604.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016271332 PEPMASS=345.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccc(O)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)17-9-7-16(8-10-17)14(3)20(24)21-12-15-5-4-6-18(22)11-15/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=IXILDBFKQREGDT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271332 SCANS=167 53.039459 2024.349976 55.055061 6228.470215 56.688702 1766.609985 57.070839 2359.030029 63.839561 2201.01001 71.049828 2305.199951 73.065613 23781.609375 73.27346 1816.849976 74.136513 1839.410034 77.039543 3154.080078 79.054977 18937.050781 86.295753 4753.009766 89.666489 1866.040039 91.054863 6586.27002 92.552773 9089.629883 95.049812 12679.919922 100.062286 5099.609863 105.045097 4444.169922 105.070358 37856.53125 107.049583 981289.9375 107.064392 7523.540039 117.070297 27415.230469 119.085823 84013.398438 121.823036 1814.189941 124.075844 38065.789062 129.101883 3906.77002 131.085495 7406.709961 132.081558 2926.629883 132.329071 2335.699951 133.064728 3348.889893 133.101257 14228.950195 134.072601 5562.370117 134.096725 8834.209961 145.064407 2475.909912 145.101379 4722.649902 147.080444 9948.519531 150.091263 2865.179932 157.101089 5705.299805 159.041641 4223.279785 159.116898 288628.4375 160.124924 3654.72998 161.096039 25732.880859 161.132538 53189.390625 162.091278 14791.330078 171.116867 12156.959961 176.106949 12210.769531 177.127396 34746.410156 187.111923 14687.620117 188.143311 16383.889648 194.868011 2195.540039 195.08075 4553.890137 198.098145 3017.02002 204.138992 11190.769531 209.095871 6054.450195 210.103363 14973.709961 211.106323 27128.460938 212.115463 3151.679932 215.061356 2410.949951 216.063492 2359.870117 216.139008 7627.399902 223.092621 5671.299805 223.111725 3245.110107 237.111923 9872.30957 238.119095 33554.109375 239.125137 33594.371094 254.116806 3339.929932 256.133179 62723.171875 265.15863 29912.390625 277.19101 2834.459961 288.132233 3130.659912 290.146484 2589.909912 302.940247 2342.699951 303.154358 5608.370117 310.106354 6526.160156 310.180054 1114027.5 310.237915 5935.169922 310.252533 5788.740234 312.144379 10557.709961 313.140472 16828.789062 314.147461 13232.919922 315.141327 15416.669922 316.162079 3001.439941 317.171448 2816.27002 318.17923 5361.75 326.976135 2249.340088 327.155945 4900.27002 328.191223 284798.8125 329.1586 37273.789062 330.166656 23769.730469 343.174896 3758.280029 344.182068 17651.5 345.078247 5780.25 345.101501 14986.900391 345.189941 2669838.5 345.259857 15726.5 345.276917 19868.490234 345.302185 6519.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016271333 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_pivalamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C(C)(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-11(2)15(20)14-9-7-13(8-10-14)12(3)16(21)19-17(22)18(4,5)6/h7-12,15,20H,1-6H3,(H,19,21,22) INCHIAUX=VAOMQEKMTZIUOI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271333 SCANS=168 52.22945 82030.046875 55.055149 182077.46875 55.269951 64094.949219 66.463226 78576.289062 67.051613 116215.898438 67.055077 1630463.0 71.049911 698317.5 73.065498 311964.1875 73.629547 73981.523438 78.539719 81729.078125 79.055023 132483.515625 81.948463 68037.203125 84.081451 28053092.0 84.091751 154753.453125 85.981567 83910.476562 91.054749 549778.375 92.548882 333291.46875 92.555389 260584.34375 100.062668 166375.40625 102.091827 3439399.25 102.098808 101788.976562 105.07032 5890119.0 107.049583 355707.3125 107.085953 143512.75 117.070236 1562974.25 119.077042 127967.070312 119.085808 4715485.5 121.065109 105301.726562 131.085815 207950.640625 133.101532 470244.0 134.072693 2902419.75 135.080566 636758.75 150.091415 2400919.0 150.103149 152648.359375 159.116852 12859172.0 161.132477 3044921.5 162.091324 824119.5 176.106949 124258.367188 177.12738 10850861.0 180.101578 80585.273438 204.138321 7029011.5 216.138443 172352.375 222.148788 474360.8125 270.185059 13478578.0 271.16861 201758.484375 288.195618 24209506.0 288.221191 346461.5 306.205597 757242.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016271334 PEPMASS=290.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_piperidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-13(2)17(20)16-9-7-15(8-10-16)14(3)18(21)19-11-5-4-6-12-19/h7-10,13-14,17,20H,4-6,11-12H2,1-3H3 INCHIAUX=ZMMHAAZSFXALTJ-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271334 SCANS=169 53.1208 69777.648438 55.053009 99358.5625 55.055149 876060.75 55.186069 85456.5625 62.318371 94008.296875 63.458359 87713.40625 69.070671 1663063.375 70.419167 84839.65625 71.04689 100657.3125 71.050011 1122372.875 73.061371 83774.46875 73.065613 3205339.75 79.054878 229796.078125 79.184937 89823.046875 86.097069 4076860.5 91.054939 678388.125 92.552513 173305.703125 93.070343 147618.296875 101.13343 98791.390625 105.070343 16899744.0 105.076012 224999.578125 107.049789 686162.125 107.085983 183443.625 109.233757 92067.523438 109.908043 91223.84375 117.07019 1634914.375 119.085823 8945484.0 119.094757 231965.546875 121.06501 147425.578125 131.085602 224494.765625 132.080978 113784.320312 133.064804 221004.578125 133.101227 1054756.125 134.062332 192306.75 134.072723 3716959.5 134.096329 1856667.25 135.080414 970978.375 140.16658 107633.632812 144.081039 570148.9375 144.810959 95125.523438 145.06488 1175790.375 145.100739 115017.921875 150.091431 5897872.0 159.116852 6551887.5 159.126923 143439.625 160.076065 161410.734375 161.132477 12443725.0 162.091309 9898860.0 176.106476 138859.109375 177.127396 34413252.0 187.111771 7003570.5 188.143356 646582.25 203.421539 104748.65625 204.138336 2173051.25 206.153824 411981.8125 216.137909 581931.125 218.132553 214080.359375 218.1539 4949303.5 230.153061 137119.15625 241.25943 88934.140625 272.200684 8471510.0 272.222778 197794.921875 290.211334 23517046.0 290.236847 318586.125 END IONS BEGIN IONS TITLE=CCMSLIB00016271335 PEPMASS=290.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_piperidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-13(2)17(20)16-9-7-15(8-10-16)14(3)18(21)19-11-5-4-6-12-19/h7-10,13-14,17,20H,4-6,11-12H2,1-3H3 INCHIAUX=ZMMHAAZSFXALTJ-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271335 SCANS=170 51.216839 16603.839844 52.368759 17197.900391 54.537682 20187.029297 55.055168 212411.265625 63.519989 18183.769531 69.070763 577373.5 70.065804 25996.830078 71.05011 49311.191406 72.551826 22832.880859 73.065598 715309.1875 73.069008 16229.759766 73.069687 28389.210938 79.055122 29602.029297 84.081421 167556.859375 86.097122 1721209.875 91.054871 38924.140625 92.553688 54124.371094 93.659843 20371.699219 101.883957 22005.830078 105.060043 28953.189453 105.070358 2072964.125 107.049767 57267.460938 112.076103 4163208.5 112.112427 91842.28125 117.070038 108517.25 119.085854 399412.78125 119.386421 21461.359375 131.085526 21100.050781 133.101669 56644.761719 134.072906 167350.046875 134.096542 52106.070312 135.080368 57678.53125 140.107132 40088.550781 145.064911 30567.029297 147.024338 23152.5 150.091537 359215.75 159.116882 713264.75 161.132462 611546.8125 162.091202 275588.75 177.111389 29426.839844 177.127426 1391035.875 177.143311 54959.339844 187.111511 239780.78125 204.138672 91057.992188 218.153992 3937678.0 272.200836 4148093.5 272.262787 31244.890625 290.211426 11624570.0 290.236481 185586.4375 290.279114 80057.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016271336 PEPMASS=307.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(N)=O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H26N2O3/c1-11(2)16(21)14-8-6-13(7-9-14)12(3)17(22)19-10-4-5-15(18)20/h6-9,11-12,16,21H,4-5,10H2,1-3H3,(H2,18,20)(H,19,22) INCHIAUX=OVWWYLFRVLDKLN-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271336 SCANS=171 50.55619 11721.030273 55.055069 120706.21875 56.511799 14926.780273 58.06601 23730.099609 64.541267 15805.480469 65.544144 21576.109375 69.034187 24601.849609 71.049896 231790.921875 73.065529 22828.169922 79.055023 50346.921875 81.070107 37292.949219 85.076668 1316831.5 86.060677 9976084.0 86.071564 53136.550781 86.074577 17443.810547 86.096931 101597.046875 91.054779 478274.03125 92.553543 54547.429688 93.070549 34197.96875 103.054649 23508.900391 103.087013 414702.25 103.123161 15051.099609 105.070297 1396284.5 107.049637 130228.320312 107.085693 53161.679688 115.054337 84348.820312 117.07016 2255949.0 119.085747 82006.148438 121.06501 28642.109375 128.062683 26346.279297 129.069641 58985.769531 129.102539 26063.609375 130.049988 44020.890625 130.077896 48154.960938 131.085602 466301.96875 133.065292 27539.400391 133.101166 33478.421875 134.063705 17098.359375 134.072632 865158.5 135.080475 208181.78125 144.093338 105179.539062 145.064774 126333.34375 157.10083 27066.25 159.081482 61743.351562 159.089554 161596.078125 159.095093 147154.90625 159.116821 21184162.0 159.138733 87289.40625 159.144333 128765.640625 159.152283 51485.648438 161.13208 27563.390625 162.09108 95888.296875 177.127335 4986736.5 187.11174 861060.625 190.122559 43321.601562 204.102173 20192.369141 204.138214 19265.449219 206.154114 19947.019531 219.125748 21024.560547 244.16951 151887.59375 246.18425 19996.119141 262.179962 5169047.0 271.184265 15553.400391 272.164215 386345.09375 289.19104 1012528.5 289.226715 97224.21875 307.197571 57117.371094 307.237732 2277731.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271337 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-aminobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO4/c1-11(2)16(21)14-8-6-13(7-9-14)12(3)17(22)18-10-4-5-15(19)20/h6-9,11-12,16,21H,4-5,10H2,1-3H3,(H,18,22)(H,19,20) INCHIAUX=YWNQWOCGZITFBQ-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271337 SCANS=172 55.055092 170772.8125 69.034241 116052.492188 71.049942 240232.828125 73.065529 75477.40625 77.039421 14061.75 79.055107 79180.109375 81.070534 48196.199219 84.0448 10971.339844 86.060707 6321178.5 86.071342 33812.199219 87.039192 12332.530273 87.044701 794761.1875 87.050179 27061.849609 91.054787 493471.9375 92.551949 117161.578125 93.070343 41502.890625 99.128677 12694.759766 100.105476 12540.700195 103.054626 40206.898438 104.071068 2465405.0 105.03743 181096.046875 105.060043 18621.990234 105.070328 1476782.375 106.073837 17428.890625 107.0495 130928.28125 107.085876 54384.808594 112.039726 21386.570312 115.054543 86554.648438 116.062889 14911.879883 117.070221 1986237.0 119.085808 267465.4375 121.064819 45121.828125 122.063751 128249.867188 128.061966 32061.769531 129.070145 53563.339844 130.050171 114778.796875 130.077667 56663.261719 131.077484 8240.679688 131.085602 430173.125 133.064896 15525.25 133.101028 66302.890625 134.072693 1089928.625 135.080444 184753.25 135.760864 13907.0 144.093216 131248.328125 145.06488 137135.734375 157.100998 19403.929688 159.08136 52471.410156 159.089355 118371.148438 159.094894 76653.976562 159.116882 18328642.0 159.138 122882.453125 159.144257 125353.070312 159.159973 29751.359375 160.120316 49197.960938 161.132263 41020.511719 177.12738 4078845.0 178.130859 160559.140625 187.111832 476343.4375 188.115097 33633.398438 188.143555 38341.539062 217.096481 15800.160156 244.169571 1224116.5 262.179474 74109.453125 263.183563 551743.5625 272.165436 23208.660156 280.867279 13319.900391 290.174957 1550486.0 290.19989 23402.990234 290.208588 23583.539062 308.167755 35651.238281 308.240875 278174.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016271338 PEPMASS=381.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_serotonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H28N2O3/c1-14(2)22(27)17-6-4-16(5-7-17)15(3)23(28)24-11-10-18-13-25-21-9-8-19(26)12-20(18)21/h4-9,12-15,22,25-27H,10-11H2,1-3H3,(H,24,28) INCHIAUX=OAYABNXOZHPVSQ-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271338 SCANS=173 52.281841 9692.429688 55.05513 26879.880859 59.60014 9307.269531 63.023441 12085.839844 65.039291 13774.719727 67.042267 19453.169922 71.049988 107827.8125 77.03923 14391.280273 79.054787 41266.390625 81.070557 14151.820312 91.054703 135745.1875 92.55291 64133.359375 93.070518 27573.339844 99.208092 11880.05957 103.054611 23183.980469 105.070374 843520.125 105.07653 12451.620117 107.049637 73149.632812 107.085869 20572.589844 115.054626 469220.59375 117.057861 229914.3125 117.070229 852265.5 118.065277 15171.700195 119.085907 53454.710938 121.064949 33572.089844 128.061584 16387.269531 129.070007 30235.660156 129.102448 17862.220703 130.065063 43708.28125 131.04892 27924.960938 131.073776 22561.630859 131.085678 150536.671875 132.044113 16093.120117 132.080994 930838.875 133.053101 21384.570312 133.06485 191725.359375 133.101288 16246.799805 134.06041 43380.019531 134.072769 590302.9375 135.080795 118645.75 142.06543 180199.828125 142.075684 23372.880859 143.072937 78541.5625 144.093262 36553.050781 145.06485 22764.210938 146.059998 43949.449219 148.076096 100899.382812 150.091064 36360.980469 157.101288 18159.539062 159.067719 149977.609375 159.080658 100391.90625 159.087097 12254.860352 159.116974 4781944.5 159.126999 90588.84375 160.032028 32342.310547 160.040039 50457.910156 160.047897 153866.515625 160.053696 80129.851562 160.07576 24525194.0 160.09758 185476.84375 160.103241 196430.546875 160.111176 65830.992188 160.11853 26032.529297 160.127625 31649.980469 162.092224 25173.019531 173.082779 12499.94043 175.086288 44665.011719 177.102798 1281868.0 177.127213 1841015.375 185.132126 13995.379883 186.054733 26851.820312 186.971115 11970.150391 187.062119 17058.75 187.112579 26907.880859 203.081863 33232.558594 204.138504 384351.46875 204.153 7057.040039 222.14827 16717.660156 230.153931 92145.96875 248.10524 14982.0 248.165222 26305.070312 265.189392 17495.300781 304.170898 14856.290039 310.246735 13435.169922 318.184692 98859.882812 328.171051 17971.980469 331.157227 20845.589844 334.179291 27531.279297 345.196625 25630.960938 346.180206 833070.875 363.206665 1622891.875 364.18988 81920.648438 378.654968 12902.110352 END IONS BEGIN IONS TITLE=CCMSLIB00016271339 PEPMASS=398.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_serotonine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H28N2O3/c1-14(2)22(27)17-6-4-16(5-7-17)15(3)23(28)24-11-10-18-13-25-21-9-8-19(26)12-20(18)21/h4-9,12-15,22,25-27H,10-11H2,1-3H3,(H,24,28) INCHIAUX=OAYABNXOZHPVSQ-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271339 SCANS=174 55.055199 2541.360107 59.608311 2037.869995 70.296768 2097.879883 71.050003 12575.580078 73.745552 2069.080078 75.224083 1731.469971 75.388603 2089.02002 76.362389 1807.339966 79.054703 3322.030029 85.403503 1914.890015 91.054733 14454.450195 92.552689 12884.540039 93.070824 3104.01001 98.991127 1976.280029 105.063377 4771.189941 105.070374 94594.851562 107.049362 5150.689941 107.085327 2242.290039 115.054626 35287.511719 117.057747 14765.490234 117.070229 78338.929688 118.065681 2729.949951 119.085861 5192.52002 119.681122 2220.48999 120.044502 4184.890137 121.065117 3451.169922 130.06517 4727.720215 131.085617 11094.480469 132.080917 87679.921875 133.06459 15865.370117 134.061661 3403.850098 134.072754 60597.988281 135.081253 12653.280273 142.065689 12713.860352 143.073135 6390.629883 144.080902 21394.310547 144.092209 2821.070068 145.084717 3003.100098 146.060577 5614.759766 148.076126 12218.469727 150.091568 5609.169922 158.060043 3898.560059 159.069595 11223.870117 159.080673 8754.410156 159.116928 516999.0 160.048019 17953.140625 160.054352 14249.75 160.075729 2646997.75 160.09787 15224.320312 160.103317 20173.689453 160.110901 5083.290039 175.087112 4979.580078 176.070236 4633.879883 177.076385 4455.439941 177.102646 183656.65625 177.127121 204891.78125 186.054245 3233.800049 203.08139 3535.679932 204.138458 41974.550781 209.284286 2091.340088 230.153351 11137.589844 248.103821 2279.840088 248.16394 4810.200195 255.123093 2927.51001 268.099792 3157.52002 318.185791 12691.889648 327.264374 3487.340088 328.168152 2311.310059 334.183136 2902.340088 345.197357 2775.050049 346.180054 113621.953125 350.553619 2424.790039 363.206543 764091.1875 364.189545 7653.100098 380.251648 3278.530029 381.217468 7964.279785 398.222107 6901.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016271340 PEPMASS=292.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylbutylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H29NO2/c1-6-13(4)11-19-18(21)14(5)15-7-9-16(10-8-15)17(20)12(2)3/h7-10,12-14,17,20H,6,11H2,1-5H3,(H,19,21) INCHIAUX=OZOHSHKTISPEEY-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271340 SCANS=175 50.88916 153308.859375 55.05275 274882.34375 55.055199 3570254.25 71.049873 269795.6875 71.08638 2339901.25 73.055153 241452.0 73.06562 11175411.0 73.068672 171380.90625 73.069817 337434.6875 77.331253 209442.234375 78.934593 186398.96875 79.054947 625559.8125 83.497147 166856.421875 88.107674 332171.6875 88.112762 4456122.5 91.054863 1757826.0 92.55014 1176050.25 103.054398 247462.609375 105.070389 37889192.0 107.085838 453835.375 111.89399 168534.625 114.128021 307826.46875 117.057533 232366.453125 117.070358 2720847.25 119.085869 41204684.0 131.085297 453055.25 132.08078 479241.71875 132.093781 318504.9375 133.06488 572934.9375 133.101334 3546904.5 134.072784 919917.0 135.080383 208052.828125 144.095123 174398.0 145.065216 316740.59375 150.091537 14776457.0 159.116943 12284305.0 159.130936 190624.453125 161.132568 50034352.0 162.091324 613505.6875 177.127487 3934820.5 177.988174 191610.75 187.11264 272422.28125 204.138565 1243096.25 220.125732 298811.25 220.169662 46054960.0 232.169632 295336.78125 274.216583 53564888.0 274.248718 249338.5 292.227051 51530264.0 300.429352 218229.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016271341 PEPMASS=309.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylbutylamine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H29NO2/c1-6-13(4)11-19-18(21)14(5)15-7-9-16(10-8-15)17(20)12(2)3/h7-10,12-14,17,20H,6,11H2,1-5H3,(H,19,21) INCHIAUX=OZOHSHKTISPEEY-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271341 SCANS=176 50.888592 1549.449951 51.61628 1509.400024 55.052761 2204.850098 55.055199 31906.080078 57.07061 1906.810059 59.797989 1538.219971 71.086372 18258.519531 72.966263 1714.550049 73.055923 2395.929932 73.065613 97739.523438 73.069809 3090.26001 79.055 3924.379883 79.654243 1810.959961 86.097343 2329.01001 88.11277 40629.160156 88.117264 1005.97998 88.118134 1780.48999 91.054947 9362.969727 92.553726 9155.969727 104.992851 11922.019531 105.070374 329460.1875 107.049507 3227.040039 114.128021 2954.189941 115.118797 1796.939941 117.070297 22240.820312 119.085861 370075.125 131.085907 4578.450195 132.08107 4254.890137 133.06459 3112.030029 133.101303 40843.171875 134.072449 4624.060059 135.079483 2949.209961 144.080978 5651.930176 145.084564 3807.820068 150.091476 149713.21875 159.103378 3792.649902 159.116943 118949.921875 161.132553 489872.59375 162.090942 4307.029785 162.582764 2187.070068 177.127304 36321.289062 187.11113 3600.830078 198.049622 2176.439941 204.138626 16436.580078 220.169632 435699.6875 232.168793 2287.110107 245.172287 2765.120117 266.754211 2344.659912 274.216522 650605.75 274.276947 4083.379883 292.157898 8584.870117 292.226959 1267233.5 292.294769 9331.919922 309.24295 2657.080078 309.325104 8804.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016271342 PEPMASS=293.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_putrescine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCCN)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H28N2O2/c1-12(2)16(20)15-8-6-14(7-9-15)13(3)17(21)19-11-5-4-10-18/h6-9,12-13,16,20H,4-5,10-11,18H2,1-3H3,(H,19,21) INCHIAUX=GUUAJHMQXKVUMR-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271342 SCANS=177 55.053181 90721.28125 55.055431 307996.3125 64.403877 83244.40625 64.545517 82870.453125 68.801498 88944.84375 70.065933 113350.523438 71.050034 741939.5625 72.081589 12923012.0 73.065582 116431.8125 73.408722 78989.953125 75.019173 69679.570312 79.054947 154664.84375 81.070686 135581.03125 89.108032 1030162.625 91.054764 739781.25 92.553146 598708.625 93.07058 142852.765625 98.060623 362858.84375 105.070374 4134038.0 107.049637 332266.875 107.086098 135292.03125 107.34124 83092.523438 115.054932 128072.023438 115.087242 167440.90625 117.070221 3620388.0 119.085869 440180.96875 121.065086 132392.515625 129.069885 177926.015625 131.085678 808219.3125 133.065567 114735.8125 133.101471 139214.96875 134.072739 2478933.0 135.080582 614512.125 144.09285 172984.359375 145.064835 232303.140625 150.091492 179691.90625 159.089798 302603.4375 159.116882 42309752.0 159.138 175188.25 159.143402 186715.796875 161.132401 248805.515625 162.09169 375359.5625 177.127396 10907733.0 187.111603 1469174.375 188.143448 2525152.25 194.459518 97240.65625 204.138458 817708.625 216.138458 681894.5 232.747925 79770.273438 236.953094 75970.84375 258.127563 345039.3125 258.185181 45082912.0 258.240631 304800.25 275.149292 240564.609375 275.211761 39258896.0 276.195923 4648172.0 276.219604 68833.726562 281.954285 93370.59375 293.222137 2768966.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271343 PEPMASS=326.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_phenylethylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H27NO2/c1-15(2)20(23)19-11-9-18(10-12-19)16(3)21(24)22-14-13-17-7-5-4-6-8-17/h4-12,15-16,20,23H,13-14H2,1-3H3,(H,22,24) INCHIAUX=RHFCOHSRKZRVCR-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271343 SCANS=178 51.432911 51512.960938 53.039459 62836.308594 54.404701 51892.421875 55.055161 692885.6875 55.651859 47887.308594 55.936451 49123.960938 71.050041 355862.1875 73.061813 107569.9375 73.065643 1702341.875 73.180809 52104.480469 77.039803 65005.800781 79.054993 353562.34375 88.606056 52322.769531 91.054749 384970.875 92.551598 281104.59375 95.049622 81161.398438 103.054688 281869.71875 105.055931 107093.90625 105.070351 20888462.0 107.049767 144072.921875 107.085831 89383.101562 117.070236 709138.4375 119.085854 6471811.5 120.081322 69574.296875 122.096703 8889070.0 131.085724 98518.507812 132.093262 74311.882812 133.101425 808105.25 134.072784 887032.3125 135.080597 220555.734375 140.248947 71282.953125 146.211334 54135.730469 148.075912 324257.78125 150.091293 151239.171875 159.116882 4409507.0 161.132492 6616388.0 169.315125 60521.550781 173.938629 61730.949219 177.127426 6903676.5 186.127335 57117.621094 187.112106 69191.148438 238.161148 61774.878906 254.153992 2821764.75 308.200775 8528720.0 326.211334 7533734.0 326.251831 133421.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016271344 PEPMASS=348.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_phenylethylamine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H27NO2/c1-15(2)20(23)19-11-9-18(10-12-19)16(3)21(24)22-14-13-17-7-5-4-6-8-17/h4-12,15-16,20,23H,13-14H2,1-3H3,(H,22,24) INCHIAUX=RHFCOHSRKZRVCR-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271344 SCANS=179 54.604198 2049.310059 55.055328 8779.099609 58.12928 2354.110107 61.731609 2030.890015 81.070389 2385.080078 83.255371 2106.899902 91.05484 19951.849609 92.058342 8557.650391 92.553284 19634.970703 95.515572 2226.870117 105.070473 10750.179688 106.073608 3182.76001 115.054428 15121.910156 116.058167 8176.259766 117.070236 192766.359375 118.066422 3557.030029 118.07357 122413.078125 119.085953 6538.680176 120.088783 2919.899902 128.791824 2178.5 129.054184 2131.98999 129.070526 3452.409912 130.065109 3293.5 130.073807 2408.320068 131.085861 23222.25 132.080414 7911.600098 132.089203 16060.160156 133.084396 7631.25 136.062164 4587.600098 137.148544 2130.850098 142.066177 2553.090088 143.073334 21629.660156 144.057343 11461.730469 144.061707 4882.990234 144.080902 1577999.375 144.099609 8223.839844 144.104446 11225.040039 145.08432 1197120.0 145.096817 4848.52002 146.068726 5642.109863 146.105408 3089.25 151.095322 2595.129883 155.060028 5949.379883 156.063446 4689.620117 156.079437 2376.530029 159.081802 12909.730469 159.116898 611934.4375 159.446182 2607.169922 160.084137 9323.639648 160.120209 641142.3125 161.078354 2592.040039 161.093918 3809.129883 161.107315 74999.421875 162.090683 3944.97998 162.110977 53998.261719 170.059677 5545.72998 170.096512 10248.070312 171.09993 8003.649902 173.114975 4242.799805 177.09108 10403.849609 184.112503 25342.359375 185.115845 38900.121094 186.123306 5165.490234 201.138504 11475.240234 202.141678 18499.099609 204.138168 35469.890625 205.141876 41605.398438 211.129807 2681.0 230.153656 3375.830078 231.157257 6298.069824 232.110992 4490.600098 276.137177 2662.0 288.171051 2627.199951 290.116394 3561.909912 303.193298 29259.0 319.187469 5514.910156 331.150269 5272.200195 331.188568 100016.703125 348.191406 79866.710938 348.21286 102195.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016271345 PEPMASS=343.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_phenylethylamine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H27NO2/c1-15(2)20(23)19-11-9-18(10-12-19)16(3)21(24)22-14-13-17-7-5-4-6-8-17/h4-12,15-16,20,23H,13-14H2,1-3H3,(H,22,24) INCHIAUX=RHFCOHSRKZRVCR-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271345 SCANS=180 50.0298 15952.299805 51.02401 28052.140625 55.052738 22291.449219 55.05521 313070.9375 67.411179 15145.19043 70.102013 16921.660156 71.050018 149243.546875 72.467453 17415.449219 73.065628 898369.375 77.039627 40482.050781 79.054993 162899.96875 81.551582 31081.240234 91.054787 185832.578125 92.553139 78677.023438 93.071152 18018.990234 95.049797 42487.890625 103.054527 144220.515625 103.291428 17162.699219 104.062157 19888.289062 105.055939 66186.671875 105.070396 10926109.0 107.04966 90070.726562 107.086014 39026.398438 115.054314 22718.099609 117.070297 325184.59375 119.085899 3637466.5 119.103867 23419.050781 120.081177 18012.279297 121.065567 29114.609375 122.078583 41859.578125 122.096764 5705662.0 129.103394 20887.109375 131.085724 74554.421875 133.101273 371812.28125 134.062729 24143.070312 134.07283 447325.0 134.082397 33314.851562 134.097183 21583.400391 135.080597 132852.0 138.991455 17318.929688 145.100632 24298.160156 148.075974 162980.640625 150.091415 56797.449219 159.116959 2664600.75 161.10498 29532.939453 161.132568 3931263.25 162.091476 27739.580078 172.692978 17238.390625 176.143448 27309.660156 177.127502 4178800.5 187.112259 56946.910156 204.137527 28502.039062 218.411224 21893.960938 219.023758 19152.089844 254.153976 1712707.0 263.181305 21600.410156 266.153992 31239.980469 308.200897 6833690.0 326.131958 98492.609375 326.211517 14533411.0 326.275085 66418.03125 326.292145 109286.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016271346 PEPMASS=365.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_tryptamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccccc12)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H28N2O2/c1-15(2)22(26)18-10-8-17(9-11-18)16(3)23(27)24-13-12-19-14-25-21-7-5-4-6-20(19)21/h4-11,14-16,22,25-26H,12-13H2,1-3H3,(H,24,27) INCHIAUX=IVLUWTANDFHVTC-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271346 SCANS=181 51.630669 175051.984375 55.05521 227444.9375 59.862419 199165.75 60.411732 218297.953125 70.67469 181018.171875 71.049957 2442032.25 73.06572 303993.125 77.039726 290756.375 79.054871 336278.125 80.603607 198011.234375 81.006172 186239.546875 84.541733 201978.9375 85.296577 197361.0625 91.054764 1846705.75 92.551224 472013.0625 93.070236 299716.3125 103.054764 490891.53125 105.070343 12153836.0 107.049438 1037660.5 107.085907 475676.5625 115.054512 886244.125 117.057472 512991.5625 117.070198 11322239.0 118.065277 659697.0 119.085899 1568805.5 129.069046 347156.34375 130.064697 407298.375 131.085632 974131.75 132.080719 1564605.5 133.065079 277418.78125 133.101318 618606.875 134.072739 8286173.0 135.080536 1213191.125 143.073166 3287226.0 144.03038 335295.25 144.04393 395202.28125 144.050629 643468.4375 144.05719 2674658.5 144.061935 1820227.375 144.080872 349608576.0 144.09964 1912839.875 144.104294 2490732.5 144.111176 992112.75 144.124817 410272.8125 145.064529 1069812.0 150.091278 1497105.5 155.060226 1170323.25 159.081528 1408942.0 159.087601 274877.25 159.094864 450679.34375 159.116882 43023952.0 161.107346 23521448.0 161.129227 253648.03125 161.133392 267349.15625 162.091263 722910.25 168.336639 238866.46875 170.060165 656701.8125 170.096268 493591.9375 177.094528 471785.4375 177.127411 36192052.0 184.112183 833572.0 187.086716 1000949.25 201.138702 665685.75 204.119141 392191.375 204.138412 9785765.0 210.475311 217137.796875 212.680191 270598.71875 216.506195 217501.234375 222.149002 649164.875 230.153809 725873.5625 232.109604 262112.109375 240.674683 273793.78125 246.126495 250793.421875 248.163757 737236.5 276.135345 259461.09375 302.191254 2070706.125 318.186035 410662.78125 330.146362 397518.71875 330.185394 10118620.0 347.211731 25249998.0 347.247803 387665.59375 347.25592 608118.0625 348.196167 2641685.25 365.221558 495297.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016271347 PEPMASS=382.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_tryptamine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccccc12)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H28N2O2/c1-15(2)22(26)18-10-8-17(9-11-18)16(3)23(27)24-13-12-19-14-25-21-7-5-4-6-20(19)21/h4-11,14-16,22,25-26H,12-13H2,1-3H3,(H,24,27) INCHIAUX=IVLUWTANDFHVTC-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271347 SCANS=182 50.755379 27398.570312 55.055161 45369.558594 60.36404 26256.339844 63.150928 22806.369141 71.049988 369729.1875 73.065582 51949.878906 79.054863 73718.171875 86.801292 28229.279297 89.039284 35863.289062 91.054733 256652.796875 92.55368 117783.460938 93.070473 60775.011719 94.971527 24678.539062 103.054611 59826.570312 105.070328 2155121.5 107.049522 185022.46875 107.085869 56542.960938 108.282707 32844.480469 115.054283 160716.625 116.061737 31173.240234 117.057167 58171.980469 117.070221 1636245.75 117.435013 33256.21875 118.065407 113852.171875 119.085732 251009.734375 121.065041 60267.230469 127.054871 27150.119141 130.064865 47332.460938 131.085709 149659.1875 132.080734 258908.75 133.064621 45220.769531 133.101212 78634.828125 134.062302 56101.0 134.072723 1340822.75 134.080872 26316.720703 135.080414 231186.921875 143.073273 410325.40625 144.027908 35241.871094 144.037369 56804.351562 144.044067 78093.148438 144.050674 138278.53125 144.057281 453536.3125 144.062073 392343.1875 144.080887 62480212.0 144.099731 309268.6875 144.104462 470041.15625 144.111588 161825.90625 144.117676 65984.476562 144.124496 52288.601562 145.064651 202932.515625 145.102203 46773.570312 149.132294 41284.378906 150.091171 279782.59375 155.060135 136609.359375 156.08078 32041.550781 158.09639 40162.71875 159.081863 189563.65625 159.087662 60571.019531 159.094498 115632.59375 159.116882 8128569.0 161.10733 5420326.5 161.130066 80089.640625 161.133392 65885.46875 162.091492 89595.289062 170.06012 61044.671875 170.096466 69145.203125 177.093796 98414.84375 177.127396 7397219.0 184.112976 227097.84375 187.086731 187507.078125 187.112122 109825.28125 201.138794 106633.953125 204.138351 2057628.75 222.148804 158926.53125 230.153671 198652.828125 232.111465 67487.390625 248.164764 111523.976562 260.14502 27841.009766 302.190125 394936.3125 315.161194 30276.609375 318.185883 95724.453125 319.215515 29911.859375 330.185089 2362770.25 347.123962 148026.15625 347.141388 127568.523438 347.211731 20625806.0 347.28244 90867.59375 347.299927 148549.078125 347.32486 53864.738281 348.195831 491361.4375 365.222473 1165033.875 365.259155 24514.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016271348 PEPMASS=307.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CCCN)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H26N2O3/c1-11(2)16(21)14-8-6-13(7-9-14)12(3)17(22)19-15(20)5-4-10-18/h6-9,11-12,16,21H,4-5,10,18H2,1-3H3,(H,19,20,22) INCHIAUX=JKXVIORAPIATTA-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271348 SCANS=183 50.55619 11721.030273 55.055069 120706.21875 56.511799 14926.780273 58.06601 23730.099609 64.541267 15805.480469 65.544144 21576.109375 69.034187 24601.849609 71.049896 231790.921875 73.065529 22828.169922 79.055023 50346.921875 81.070107 37292.949219 85.076668 1316831.5 86.060677 9976084.0 86.071564 53136.550781 86.074577 17443.810547 86.096931 101597.046875 91.054779 478274.03125 92.553543 54547.429688 93.070549 34197.96875 103.054649 23508.900391 103.087013 414702.25 103.123161 15051.099609 105.070297 1396284.5 107.049637 130228.320312 107.085693 53161.679688 115.054337 84348.820312 117.07016 2255949.0 119.085747 82006.148438 121.06501 28642.109375 128.062683 26346.279297 129.069641 58985.769531 129.102539 26063.609375 130.049988 44020.890625 130.077896 48154.960938 131.085602 466301.96875 133.065292 27539.400391 133.101166 33478.421875 134.063705 17098.359375 134.072632 865158.5 135.080475 208181.78125 144.093338 105179.539062 145.064774 126333.34375 157.10083 27066.25 159.081482 61743.351562 159.089554 161596.078125 159.095093 147154.90625 159.116821 21184162.0 159.138733 87289.40625 159.144333 128765.640625 159.152283 51485.648438 161.13208 27563.390625 162.09108 95888.296875 177.127335 4986736.5 187.11174 861060.625 190.122559 43321.601562 204.102173 20192.369141 204.138214 19265.449219 206.154114 19947.019531 219.125748 21024.560547 244.16951 151887.59375 246.18425 19996.119141 262.179962 5169047.0 271.184265 15553.400391 272.164215 386345.09375 289.19104 1012528.5 289.226715 97224.21875 307.197571 57117.371094 307.237732 2277731.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271349 PEPMASS=316.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cytosine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc[nH]c(=O)n1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H21N3O3/c1-10(2)15(21)13-6-4-12(5-7-13)11(3)16(22)19-14-8-9-18-17(23)20-14/h4-11,15,21H,1-3H3,(H2,18,19,20,22,23) INCHIAUX=RNLMTFNMACSIOR-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271349 SCANS=184 50.11562 1137.849976 50.507919 1234.939941 70.547493 1516.48999 71.04985 3534.870117 71.147842 1436.52002 82.190063 1468.560059 84.081421 1406.569946 85.076538 1526.199951 86.096916 4732.850098 91.054657 4050.580078 92.550308 6866.52002 93.070251 1703.26001 103.123306 5976.810059 105.070427 19428.880859 109.065163 1500.400024 111.08078 1528.930054 112.043083 2500.969971 112.050941 87711.390625 117.070221 17638.390625 121.065048 3183.820068 128.10759 1977.689941 129.10202 2112.25 134.072556 16428.730469 135.080368 3166.030029 139.075439 2027.849976 144.044189 4203.52002 144.069138 2326.350098 144.080872 75985.59375 144.090714 2023.48999 145.064972 28698.839844 156.10173 3193.629883 156.14946 3369.709961 159.080307 2193.26001 159.091934 2196.649902 159.116913 12928.700195 161.107178 2489.189941 169.097961 1558.219971 171.418777 1509.76001 172.088257 2015.880005 173.164474 2024.459961 174.112839 2067.780029 177.111557 2340.949951 177.12735 59946.699219 187.111786 199363.890625 258.667969 1624.859985 281.164948 5138.490234 298.154846 6023.899902 299.175415 33629.859375 316.169403 7309.799805 316.202362 5221.240234 316.244659 11622.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016271350 PEPMASS=203.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=spermine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCNCCCCNCCCN INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271350 SCANS=185 54.065659 1047.209961 56.050091 1018.789978 56.841881 925.669983 58.066071 36420.410156 63.479858 999.530029 68.473961 1104.48999 70.065948 3045.449951 71.073898 2033.550049 72.081627 11980.429688 73.040314 3200.590088 73.076637 1357.01001 78.427406 1165.97998 84.076469 2274.560059 84.081421 39698.679688 85.076691 10458.040039 86.060593 2108.320068 86.089317 1707.349976 86.097099 98346.132812 86.101509 1146.609985 92.55175 2652.830078 100.076317 2223.649902 101.071632 9050.450195 103.123413 3153.73999 111.092163 2544.530029 112.112503 134168.0 112.118599 1473.0 129.102402 107590.023438 129.116943 1666.72998 129.128876 2573.72998 129.138779 137858.96875 131.118454 1486.619995 139.08638 1722.72998 139.122711 1380.630005 142.12178 1436.51001 156.136551 2791.560059 156.149643 87828.84375 158.128799 14554.269531 160.075867 1666.319946 162.007675 2237.72998 169.097137 3347.919922 174.091644 3305.76001 174.160477 2693.51001 186.09169 8460.269531 186.125443 2423.629883 203.08136 2492.5 203.119125 2986.219971 203.157349 3587.97998 203.166367 1739.160034 203.186539 36542.0 203.22316 33536.128906 205.141388 3496.52002 212.479706 1611.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016271351 PEPMASS=203.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=spermine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCNCCCCNCCCN INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271351 SCANS=186 50.398121 28846.689453 50.79599 33042.730469 55.03001 46592.199219 56.050442 149100.28125 58.060009 68502.703125 58.066071 9086455.0 59.073952 206478.09375 61.62389 35885.378906 69.563568 36917.601562 70.065804 318425.96875 71.073647 224582.59375 72.07753 104191.25 72.081612 2975179.75 72.085739 83716.5 73.036308 72338.898438 73.040459 1418564.875 73.076889 116304.320312 75.092438 312399.1875 83.061043 191370.75 84.081497 5443768.5 85.076736 3569605.0 85.089363 105022.226562 86.060791 61445.960938 86.08625 283201.15625 86.097122 34592112.0 86.108177 214349.421875 86.11087 50051.878906 86.117569 47564.191406 87.092613 57021.679688 88.076286 153887.484375 92.552849 69755.046875 97.076767 47266.980469 98.072067 64323.21875 99.091797 55509.050781 101.066452 64906.359375 101.071457 3428735.75 101.107872 330806.71875 103.087029 118777.046875 103.12352 1334266.75 111.086304 21409.300781 111.092079 1086766.0 112.087593 234467.9375 112.112503 1559214.0 113.07135 155826.125 113.095177 180753.703125 113.107986 101534.84375 114.091148 62364.410156 115.087227 58218.910156 115.420448 37417.679688 126.102814 300926.25 127.086792 111214.210938 128.094879 48499.351562 128.118011 44085.621094 129.076767 84443.359375 129.082382 327576.125 129.086533 165432.0 129.102463 38776976.0 129.118408 261875.953125 129.12233 245622.5 129.128525 104719.976562 129.138855 1584993.25 130.110397 113983.703125 130.134155 106686.476562 140.118164 126475.4375 141.126129 138137.34375 142.133896 273961.3125 143.105118 56650.390625 156.123322 225442.03125 156.128387 174908.421875 156.149658 28643956.0 156.170822 146125.625 156.176407 191401.015625 158.118698 93825.132812 158.12886 4531248.0 172.144821 117452.03125 173.152512 476143.3125 174.160263 694189.6875 203.186783 12119478.0 203.223663 464236.78125 205.142456 361871.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016271352 PEPMASS=177.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=serotonine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCC1=CNC2=CC=C(C=C12)O INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271352 SCANS=187 67.042557 2721.030029 77.039886 1681.660034 91.054703 1607.170044 92.552193 5531.689941 104.049767 2557.26001 105.07032 17618.210938 107.04924 2516.469971 113.107491 6045.439941 115.047943 1219.780029 115.054527 83511.273438 117.049057 1870.380005 117.05764 48933.449219 117.070137 3193.780029 118.065247 23046.5 120.044907 2608.889893 120.081223 1843.0 122.067757 1858.72998 130.065308 23316.720703 131.049194 6043.959961 131.058395 2253.0 131.073318 4979.22998 132.044464 52030.691406 132.054367 1984.119995 132.080856 233350.171875 132.10878 2455.72998 133.052551 6192.569824 133.06485 28144.740234 134.06015 5556.700195 140.049057 2407.709961 142.065216 57558.570312 142.076645 1812.880005 143.073013 13300.730469 145.052155 3888.330078 146.060013 3721.620117 148.075928 12125.379883 159.067917 21142.039062 159.091919 4734.370117 160.024261 3858.919922 160.04007 7006.310059 160.04808 16279.370117 160.053757 14737.910156 160.075668 2650814.5 160.097809 14316.669922 160.103409 21399.009766 160.110886 5493.140137 160.118835 3925.48999 170.015076 1467.27002 171.26384 1495.699951 177.102158 87318.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016271353 PEPMASS=161.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tryptamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271353 SCANS=188 50.0163 26741.109375 51.02211 24214.25 51.024281 61550.289062 52.019409 24588.259766 56.52528 14731.150391 57.313702 13365.769531 62.016251 18072.779297 63.023972 37087.46875 65.039658 31877.939453 67.042557 14404.759766 75.023827 21200.359375 77.039551 41873.320312 89.039421 73990.1875 91.054688 236593.71875 92.553589 48279.230469 95.04953 52739.058594 103.054787 329511.0625 104.0504 44020.820312 115.05442 853122.6875 116.050339 92364.148438 116.062141 62220.929688 117.058357 332768.46875 117.070213 5277534.0 118.0653 212136.109375 127.054718 119969.609375 128.049805 286277.34375 128.061707 184570.453125 129.057526 66195.148438 132.080734 476714.84375 134.059845 55375.878906 142.065369 109349.773438 143.073151 3047704.75 144.01033 26322.689453 144.024033 41349.851562 144.030594 101476.75 144.036728 64442.039062 144.043854 157887.40625 144.050385 366441.0 144.057281 985205.25 144.062347 880963.5625 144.080841 141375808.0 144.099854 685505.75 144.104462 1065541.375 144.111298 302558.84375 144.11824 173380.421875 144.124664 130506.15625 144.132095 39381.050781 144.157806 30358.849609 145.064743 1208365.75 146.060394 204326.375 155.060242 943214.3125 155.073029 35297.121094 160.076553 44870.261719 161.107071 162948.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016271354 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=OH_IBU_polyamine.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271354 SCANS=189 51.168171 1149.25 54.344421 1355.689941 57.034328 1741.890015 58.065891 2942.909912 62.817249 1656.349976 84.081627 2146.050049 85.029037 2189.620117 85.076401 2760.97998 86.097267 8294.580078 92.548653 3578.870117 92.554581 4008.100098 99.092216 2056.870117 104.107338 3929.379883 108.081017 2074.610107 109.051117 7220.529785 109.23838 1858.23999 110.035103 15264.379883 111.241379 1496.25 121.065117 31123.810547 126.055008 2857.929932 126.090828 1909.589966 128.045761 22048.429688 129.102463 5946.290039 133.049515 1896.26001 134.046066 3360.889893 135.030197 21934.119141 138.09137 5467.879883 140.01059 1614.849976 142.133987 19118.050781 146.154007 35271.539062 152.03125 11285.910156 152.056763 1922407.375 152.076553 8141.620117 152.082581 13042.580078 153.04071 168492.828125 154.024704 3819.72998 156.149353 5538.759766 165.123398 1739.76001 169.096634 2800.429932 213.206741 4367.52002 225.135223 4053.23999 239.187149 1826.73999 240.128952 1527.75 241.202545 21364.070312 263.678619 1624.310059 276.736481 1639.290039 284.177917 2593.820068 284.20871 15518.330078 284.244598 6198.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016271355 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=OH_IBU_polyamine.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271355 SCANS=190 51.102348 1556.52002 55.018681 3020.610107 55.030121 2941.120117 57.034451 3126.120117 58.066021 4787.77002 60.09446 1534.530029 61.593269 2217.969971 70.065681 3504.73999 72.081467 7097.629883 73.02906 3415.199951 84.081268 4658.299805 85.029114 6247.5 85.07663 7229.390137 86.060532 5911.720215 86.09687 5758.080078 91.055107 2160.429932 92.548126 2733.439941 92.55352 7029.439941 93.070473 3992.679932 95.049789 2280.719971 99.092056 2117.0 109.051041 11281.780273 110.035316 51523.589844 111.09201 4652.819824 112.112297 2808.639893 115.039429 5443.22998 121.065102 148540.6875 121.074097 4504.97998 123.091957 35588.71875 124.095581 24347.050781 126.091217 3365.330078 128.045609 55736.160156 129.065643 6937.109863 129.102341 10573.05957 133.049591 8762.410156 134.046158 7580.25 135.030258 62835.421875 136.013351 3112.540039 138.09137 31398.730469 139.123123 3321.01001 140.106674 4229.740234 142.134003 257008.84375 143.117233 3189.570068 149.072357 2157.179932 151.995712 3114.169922 152.009659 4568.350098 152.02356 12102.799805 152.031204 33211.441406 152.036362 28119.75 152.056763 5049406.0 152.076645 26484.580078 152.082474 34560.820312 152.08989 11437.44043 152.09697 5282.580078 152.111298 5908.140137 153.04068 415935.0625 154.024841 11364.599609 156.149704 8777.410156 168.113052 4928.759766 169.096481 4840.779785 173.176056 2348.810059 197.115631 2337.469971 200.140121 3726.47998 208.351654 2491.780029 213.205673 4337.600098 225.135651 3986.790039 225.171371 7959.080078 241.201935 48025.039062 267.183838 2315.25 283.562012 2564.850098 284.208282 27416.289062 284.243774 9284.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016271356 PEPMASS=306.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=OH_IBU_polyamine.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271356 SCANS=191 57.097832 1407.530029 58.032921 1214.01001 58.066109 1577.609985 58.774109 1226.709961 61.41684 1189.290039 67.059662 1231.27002 81.323639 1380.900024 84.081398 4236.310059 86.096764 3848.77002 92.552254 4930.330078 95.785019 1363.849976 111.781677 1497.290039 123.091827 13972.80957 128.118347 1454.959961 129.102219 10350.129883 142.133804 9771.80957 143.137222 8046.470215 156.149796 4752.549805 165.96431 1384.640015 166.569763 1353.410034 174.03862 372043.21875 174.069901 2169.620117 174.161499 1435.040039 192.049667 1558.290039 231.217865 8238.900391 261.167603 3126.22998 275.970367 1749.719971 301.845642 1480.349976 306.080627 59403.628906 315.678223 1539.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016271357 PEPMASS=348.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosinemonophosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=P(O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n(cn2)c3c2c(N)ncn3)O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=OH_IBU_polyamine.mzML:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271357 SCANS=192 50.208279 5685.049805 50.71991 5579.339844 51.069309 5948.290039 58.97617 6802.330078 59.141819 6623.279785 69.034233 18797.880859 84.081444 7279.509766 86.096947 8989.769531 92.548302 10450.589844 92.553482 26254.570312 94.040367 9800.280273 97.022537 15169.879883 97.028969 707285.375 97.033577 11130.05957 97.035492 17251.599609 98.984749 18469.419922 119.035553 58683.480469 125.336594 7503.890137 129.265488 9182.700195 135.054596 13972.320312 136.021851 13509.980469 136.034256 31472.890625 136.040283 106983.203125 136.04451 80338.539062 136.061859 13759163.0 136.079056 83636.140625 136.083557 98907.390625 136.089722 31712.890625 136.095779 17086.890625 136.10791 11475.330078 137.045731 127616.273438 152.207657 8394.790039 178.07222 12267.349609 243.561142 8947.889648 250.093857 41418.628906 304.881165 8569.620117 348.070099 234165.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016271358 PEPMASS=370.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosinemonophosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=P(O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n(cn2)c3c2c(N)ncn3)O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=OH_IBU_polyamine.mzML:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271358 SCANS=193 50.643261 1328.719971 58.065819 2416.48999 62.237251 1304.060059 84.081421 3633.5 86.097191 9092.25 92.550484 3265.570068 92.555481 1815.910034 97.028969 41067.699219 119.002037 4693.549805 119.010674 152093.421875 119.017242 2337.820068 119.0196 3602.889893 120.966377 211007.84375 120.9729 4009.47998 123.091682 3537.469971 129.102234 3330.179932 136.051208 3914.459961 136.061798 129466.289062 137.02124 3068.389893 138.976776 6697.089844 155.031448 2048.629883 155.70636 1873.430054 156.150436 4010.27002 158.043762 504965.625 158.070541 2948.72998 170.164261 2443.290039 175.984406 10572.69043 176.055634 3072.199951 196.140488 2359.840088 216.987183 7104.430176 218.275299 1831.609985 223.191635 3054.040039 234.973663 3628.610107 234.997772 108164.742188 238.009674 5333.850098 242.235031 1926.77002 250.093369 121288.023438 253.008224 4316.700195 268.103851 6251.5 272.075043 29801.970703 290.086548 4755.490234 370.052216 82497.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016271359 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(19(31)15(28)8-26)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25-/m0/s1 INCHIAUX=WPJKFFDBYMRKCU-YERUWZOESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271359 SCANS=194 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271360 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(19(31)15(28)8-26)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25-/m0/s1 INCHIAUX=WPJKFFDBYMRKCU-YERUWZOESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271360 SCANS=195 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271361 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-17(21(32)19(30)15(28)8-26)10-36-25-23(34)22(33)20(31)16(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=AUPGFCDRQRKYAD-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271361 SCANS=196 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271362 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-17(21(32)19(30)15(28)8-26)10-36-25-23(34)22(33)20(31)16(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=AUPGFCDRQRKYAD-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271362 SCANS=197 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271363 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@H](O)[C@@H](O)C(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-15(9-21)18(25)17(24)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14?,15-,16?,17+,18+/m1/s1 INCHIAUX=ZEJXPEYZUFBFBR-FVZXPAEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271363 SCANS=198 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016271364 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-17(21(32)19(30)15(28)8-26)10-36-25-23(34)22(33)20(31)16(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=AUPGFCDRQRKYAD-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271364 SCANS=199 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271365 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-17(21(32)19(30)15(28)8-26)10-36-25-23(34)22(33)20(31)16(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=AUPGFCDRQRKYAD-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271365 SCANS=200 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271366 PEPMASS=424.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C(=O)NCCC(=O)O)C(C)(C)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(27)16-8-6-15(7-9-16)14(3)21(29)30-19(22(4,5)12-24)20(28)23-11-10-17(25)26/h6-9,13-14,18-19,24,27H,10-12H2,1-5H3,(H,23,28)(H,25,26) INCHIAUX=WNJZSNXWNCUKAE-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271366 SCANS=201 50.526089 2430.219971 50.84869 1655.650024 53.568439 1703.27002 55.018661 2872.800049 57.070961 4832.240234 57.31356 1911.849976 60.04512 1664.609985 67.055031 11999.509766 69.070709 11938.040039 70.029587 18895.0 72.045113 8340.730469 73.029251 26479.960938 74.024391 3256.52002 85.065437 18108.960938 86.096809 7678.879883 87.080933 7116.629883 90.055603 26592.400391 91.054611 3717.649902 92.550797 3656.01001 95.043777 2541.030029 95.049667 40920.171875 96.0812 8218.019531 98.024162 63662.050781 99.092003 2329.719971 100.039864 38379.25 103.075798 10774.900391 105.070587 5095.959961 112.076103 4430.27002 113.06012 20576.619141 116.026314 4515.52002 116.034607 113315.15625 117.070229 24426.470703 119.085121 1961.640015 120.91407 1737.420044 123.091949 6757.859863 124.075928 144089.703125 124.08345 2718.409912 124.085281 4182.950195 124.094231 4055.159912 128.033905 4960.779785 129.102203 3432.25 130.086212 3153.320068 131.070007 4229.27002 131.085434 4642.060059 134.072739 4281.0 142.08638 191358.53125 156.101898 10636.820312 159.116898 113186.09375 160.096878 2868.850098 160.119888 2431.820068 166.086288 15644.0 172.097351 2405.47998 174.111984 2402.77002 177.127716 8070.310059 184.096817 165029.609375 202.068283 13779.80957 202.076233 10886.830078 202.107376 1871768.75 202.138855 8953.490234 202.146729 14653.160156 202.15741 5296.680176 203.110855 8355.129883 203.41214 2024.150024 220.118103 28788.400391 304.208313 2459.330078 334.788635 2255.060059 344.693329 2170.5 353.249969 2706.909912 388.212158 4104.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016271367 PEPMASS=424.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C(=O)NCCC(=O)O)C(C)(C)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(27)16-8-6-15(7-9-16)14(3)21(29)30-19(22(4,5)12-24)20(28)23-11-10-17(25)26/h6-9,13-14,18-19,24,27H,10-12H2,1-5H3,(H,23,28)(H,25,26) INCHIAUX=WNJZSNXWNCUKAE-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271367 SCANS=202 51.50021 1474.199951 53.909161 1422.099976 55.05505 1555.26001 67.055191 1687.670044 69.652977 1429.449951 72.045174 2130.26001 73.029167 2033.290039 90.055649 8820.94043 91.054626 2361.909912 92.549339 9253.179688 92.555603 3870.379883 95.04966 4118.359863 96.324577 1699.72998 98.024117 4561.879883 100.039619 4729.27002 101.412651 1557.140015 105.070381 2439.280029 113.060677 2391.76001 114.813766 1585.140015 116.034607 13362.179688 117.069962 17589.160156 119.338547 1724.140015 123.091873 2193.790039 124.076019 20154.029297 131.085693 3246.679932 134.072815 3620.590088 142.086319 18181.199219 142.133865 1687.939941 152.220001 1532.880005 159.116837 131162.140625 159.127151 2268.02002 165.143463 1685.060059 166.086487 2701.189941 177.127487 6913.620117 184.096893 24840.580078 191.654495 1633.189941 202.107346 208257.78125 207.846939 1649.530029 220.118011 16750.939453 262.531433 1779.73999 263.154633 1745.109985 353.246948 2604.550049 371.256897 4007.47998 378.126129 2201.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016271368 PEPMASS=446.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C(=O)NCCC(=O)O)C(C)(C)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(27)16-8-6-15(7-9-16)14(3)21(29)30-19(22(4,5)12-24)20(28)23-11-10-17(25)26/h6-9,13-14,18-19,24,27H,10-12H2,1-5H3,(H,23,28)(H,25,26) INCHIAUX=WNJZSNXWNCUKAE-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271368 SCANS=203 52.219009 1412.030029 60.934391 1524.140015 62.067211 1336.76001 67.070923 1617.359985 73.919121 1584.75 75.474663 1365.72998 82.756149 1687.420044 90.622009 1502.51001 92.549339 6678.439941 92.555763 3466.570068 98.024178 1625.369995 100.039787 1918.630005 117.069901 2469.080078 123.09169 1686.380005 124.075989 4504.569824 129.101654 1711.410034 139.811203 1853.650024 142.086212 6994.620117 159.116684 3014.600098 168.027893 2052.76001 194.079102 7875.589844 196.183441 1981.119995 202.107162 16340.480469 224.089233 84413.0625 224.111343 3409.659912 245.114822 5520.839844 262.859131 1693.390015 316.151642 2243.340088 329.070709 2245.72998 329.172577 6111.140137 331.096161 2004.98999 375.176697 2161.810059 428.202759 10650.719727 446.21463 230298.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016271369 PEPMASS=507.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Quercetin (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H26O9/c1-13(2)24(32)16-6-4-15(5-7-16)14(3)28(35)37-21-9-8-17(10-19(21)30)27-26(34)25(33)23-20(31)11-18(29)12-22(23)36-27/h4-14,24,29-32,34H,1-3H3 INCHIAUX=DONQBWABUSZDAS-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271369 SCANS=204 50.161709 3397.669922 53.840759 3723.540039 55.055069 70473.046875 65.541382 3838.550049 70.681641 4136.660156 71.046249 6847.580078 71.049889 71734.40625 75.761017 6168.47998 77.827362 4085.860107 79.054916 27227.259766 81.070534 23194.349609 91.054771 190398.765625 91.060448 8906.540039 92.54847 15227.530273 92.555 19184.5 93.070412 15048.860352 103.054787 16081.049805 105.070297 441301.21875 107.049507 41286.789062 107.085854 19854.300781 111.007881 11407.959961 114.862617 4560.120117 115.054413 37816.691406 116.06234 5930.850098 117.070183 698217.125 117.076797 8602.349609 119.085617 11808.150391 121.028717 19035.660156 121.064819 10774.349609 128.06218 6872.069824 129.069809 28028.810547 129.102127 5126.970215 130.077713 27836.699219 131.085587 153897.84375 133.06488 19613.970703 133.101105 11870.459961 134.072708 384863.84375 135.080307 57895.089844 137.023346 60490.550781 142.077087 4806.290039 143.085373 6278.660156 144.093414 40790.859375 145.064987 84440.8125 149.023865 5847.490234 153.018173 62329.171875 157.1017 9212.660156 159.065918 8325.879883 159.081085 20538.189453 159.089447 30983.410156 159.116837 5278100.5 159.137741 27537.980469 159.144348 38002.628906 159.159882 9597.129883 159.174881 6325.330078 160.119431 8353.80957 161.060196 6192.040039 163.039017 9234.490234 165.018173 42833.988281 166.025742 8336.169922 172.087952 7369.930176 173.059982 6729.950195 177.12735 1082255.75 183.029495 9180.709961 187.11171 266419.34375 201.054398 30446.539062 205.048294 5413.319824 219.065018 8355.389648 229.04924 81532.617188 247.059875 16111.620117 257.044189 61238.75 274.046753 21881.109375 285.03949 32660.089844 303.049683 3509917.0 303.106598 26024.220703 303.12088 26995.150391 303.141876 9251.160156 303.993195 5283.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016271370 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-16(29)23(19(31)15(28)8-26)38-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25+/m0/s1 INCHIAUX=STANTYNOXBPXGU-FLTDTPKBSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271370 SCANS=205 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271371 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-22(34)21(33)17(9-27)37-25(23)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=QEIYISWFWCUOLF-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271371 SCANS=206 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271372 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-22(34)21(33)17(9-27)37-25(23)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=QEIYISWFWCUOLF-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271372 SCANS=207 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271373 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-17-20(32)21(33)22(34)25(37-17)38-23(16(29)9-27)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21-,22+,23+,25-/m0/s1 INCHIAUX=TYHAMIZPVAWFFU-NADPLPDESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271373 SCANS=208 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271374 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@H](CO)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-21(33)17(9-27)37-25(22(23)34)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23-,25-/m0/s1 INCHIAUX=QQSSRFZGWOAFSP-GNXJQWLNSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271374 SCANS=209 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271375 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@H](CO)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-21(33)17(9-27)37-25(22(23)34)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23-,25-/m0/s1 INCHIAUX=QQSSRFZGWOAFSP-GNXJQWLNSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271375 SCANS=210 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271376 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-21(34)20(33)17(10-28)36-25(23)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25+/m0/s1 INCHIAUX=YKYNUPMQQKLGMO-FLTDTPKBSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271376 SCANS=211 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271377 PEPMASS=424.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(26)16-8-6-15(7-9-16)14(3)21(29)30-12-22(4,5)19(27)20(28)23-11-10-17(24)25/h6-9,13-14,18-19,26-27H,10-12H2,1-5H3,(H,23,28)(H,24,25) INCHIAUX=GMIBFEQJRSRXEO-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271377 SCANS=212 50.526089 2430.219971 50.84869 1655.650024 53.568439 1703.27002 55.018661 2872.800049 57.070961 4832.240234 57.31356 1911.849976 60.04512 1664.609985 67.055031 11999.509766 69.070709 11938.040039 70.029587 18895.0 72.045113 8340.730469 73.029251 26479.960938 74.024391 3256.52002 85.065437 18108.960938 86.096809 7678.879883 87.080933 7116.629883 90.055603 26592.400391 91.054611 3717.649902 92.550797 3656.01001 95.043777 2541.030029 95.049667 40920.171875 96.0812 8218.019531 98.024162 63662.050781 99.092003 2329.719971 100.039864 38379.25 103.075798 10774.900391 105.070587 5095.959961 112.076103 4430.27002 113.06012 20576.619141 116.026314 4515.52002 116.034607 113315.15625 117.070229 24426.470703 119.085121 1961.640015 120.91407 1737.420044 123.091949 6757.859863 124.075928 144089.703125 124.08345 2718.409912 124.085281 4182.950195 124.094231 4055.159912 128.033905 4960.779785 129.102203 3432.25 130.086212 3153.320068 131.070007 4229.27002 131.085434 4642.060059 134.072739 4281.0 142.08638 191358.53125 156.101898 10636.820312 159.116898 113186.09375 160.096878 2868.850098 160.119888 2431.820068 166.086288 15644.0 172.097351 2405.47998 174.111984 2402.77002 177.127716 8070.310059 184.096817 165029.609375 202.068283 13779.80957 202.076233 10886.830078 202.107376 1871768.75 202.138855 8953.490234 202.146729 14653.160156 202.15741 5296.680176 203.110855 8355.129883 203.41214 2024.150024 220.118103 28788.400391 304.208313 2459.330078 334.788635 2255.060059 344.693329 2170.5 353.249969 2706.909912 388.212158 4104.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016271378 PEPMASS=424.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(26)16-8-6-15(7-9-16)14(3)21(29)30-12-22(4,5)19(27)20(28)23-11-10-17(24)25/h6-9,13-14,18-19,26-27H,10-12H2,1-5H3,(H,23,28)(H,24,25) INCHIAUX=GMIBFEQJRSRXEO-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271378 SCANS=213 51.50021 1474.199951 53.909161 1422.099976 55.05505 1555.26001 67.055191 1687.670044 69.652977 1429.449951 72.045174 2130.26001 73.029167 2033.290039 90.055649 8820.94043 91.054626 2361.909912 92.549339 9253.179688 92.555603 3870.379883 95.04966 4118.359863 96.324577 1699.72998 98.024117 4561.879883 100.039619 4729.27002 101.412651 1557.140015 105.070381 2439.280029 113.060677 2391.76001 114.813766 1585.140015 116.034607 13362.179688 117.069962 17589.160156 119.338547 1724.140015 123.091873 2193.790039 124.076019 20154.029297 131.085693 3246.679932 134.072815 3620.590088 142.086319 18181.199219 142.133865 1687.939941 152.220001 1532.880005 159.116837 131162.140625 159.127151 2268.02002 165.143463 1685.060059 166.086487 2701.189941 177.127487 6913.620117 184.096893 24840.580078 191.654495 1633.189941 202.107346 208257.78125 207.846939 1649.530029 220.118011 16750.939453 262.531433 1779.73999 263.154633 1745.109985 353.246948 2604.550049 371.256897 4007.47998 378.126129 2201.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016271379 PEPMASS=446.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(26)16-8-6-15(7-9-16)14(3)21(29)30-12-22(4,5)19(27)20(28)23-11-10-17(24)25/h6-9,13-14,18-19,26-27H,10-12H2,1-5H3,(H,23,28)(H,24,25) INCHIAUX=GMIBFEQJRSRXEO-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271379 SCANS=214 52.219009 1412.030029 60.934391 1524.140015 62.067211 1336.76001 67.070923 1617.359985 73.919121 1584.75 75.474663 1365.72998 82.756149 1687.420044 90.622009 1502.51001 92.549339 6678.439941 92.555763 3466.570068 98.024178 1625.369995 100.039787 1918.630005 117.069901 2469.080078 123.09169 1686.380005 124.075989 4504.569824 129.101654 1711.410034 139.811203 1853.650024 142.086212 6994.620117 159.116684 3014.600098 168.027893 2052.76001 194.079102 7875.589844 196.183441 1981.119995 202.107162 16340.480469 224.089233 84413.0625 224.111343 3409.659912 245.114822 5520.839844 262.859131 1693.390015 316.151642 2243.340088 329.070709 2245.72998 329.172577 6111.140137 331.096161 2004.98999 375.176697 2161.810059 428.202759 10650.719727 446.21463 230298.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016271380 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-16(29)19(31)23(15(28)8-26)38-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17-,18?,19-,20-,21+,22-,23-,25-/m1/s1 INCHIAUX=ALOJVLTYNRHPLO-OWSKBYRBSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271380 SCANS=215 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271381 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-17(9-27)37-25(22(34)21(23)33)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23+,25-/m0/s1 INCHIAUX=ZFBXTNACGQENSF-SNFHQDEVSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271381 SCANS=216 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271382 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-17(9-27)37-25(22(34)21(23)33)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23+,25-/m0/s1 INCHIAUX=ZFBXTNACGQENSF-SNFHQDEVSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271382 SCANS=217 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271383 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-21(33)17(9-27)37-25(22(23)34)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22-,23+,25+/m1/s1 INCHIAUX=QQSSRFZGWOAFSP-CIVPQWRCSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271383 SCANS=218 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271384 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-21(33)17(9-27)37-25(22(23)34)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22-,23+,25+/m1/s1 INCHIAUX=QQSSRFZGWOAFSP-CIVPQWRCSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271384 SCANS=219 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271385 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H](C(O)CO)[C@@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(24)13-6-4-12(5-7-13)11(3)19(26)27-18(15(23)9-21)17(25)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15?,16?,17+,18+/m1/s1 INCHIAUX=GWICPQVIVMDOGW-XYKADOQVSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271385 SCANS=220 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016271386 PEPMASS=507.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Quercetin (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H26O9/c1-13(2)24(32)16-6-4-15(5-7-16)14(3)28(35)36-18-11-21(31)23-22(12-18)37-27(26(34)25(23)33)17-8-9-19(29)20(30)10-17/h4-14,24,29-32,34H,1-3H3 INCHIAUX=FUSNATIYHGBMJD-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271386 SCANS=221 50.161709 3397.669922 53.840759 3723.540039 55.055069 70473.046875 65.541382 3838.550049 70.681641 4136.660156 71.046249 6847.580078 71.049889 71734.40625 75.761017 6168.47998 77.827362 4085.860107 79.054916 27227.259766 81.070534 23194.349609 91.054771 190398.765625 91.060448 8906.540039 92.54847 15227.530273 92.555 19184.5 93.070412 15048.860352 103.054787 16081.049805 105.070297 441301.21875 107.049507 41286.789062 107.085854 19854.300781 111.007881 11407.959961 114.862617 4560.120117 115.054413 37816.691406 116.06234 5930.850098 117.070183 698217.125 117.076797 8602.349609 119.085617 11808.150391 121.028717 19035.660156 121.064819 10774.349609 128.06218 6872.069824 129.069809 28028.810547 129.102127 5126.970215 130.077713 27836.699219 131.085587 153897.84375 133.06488 19613.970703 133.101105 11870.459961 134.072708 384863.84375 135.080307 57895.089844 137.023346 60490.550781 142.077087 4806.290039 143.085373 6278.660156 144.093414 40790.859375 145.064987 84440.8125 149.023865 5847.490234 153.018173 62329.171875 157.1017 9212.660156 159.065918 8325.879883 159.081085 20538.189453 159.089447 30983.410156 159.116837 5278100.5 159.137741 27537.980469 159.144348 38002.628906 159.159882 9597.129883 159.174881 6325.330078 160.119431 8353.80957 161.060196 6192.040039 163.039017 9234.490234 165.018173 42833.988281 166.025742 8336.169922 172.087952 7369.930176 173.059982 6729.950195 177.12735 1082255.75 183.029495 9180.709961 187.11171 266419.34375 201.054398 30446.539062 205.048294 5413.319824 219.065018 8355.389648 229.04924 81532.617188 247.059875 16111.620117 257.044189 61238.75 274.046753 21881.109375 285.03949 32660.089844 303.049683 3509917.0 303.106598 26024.220703 303.12088 26995.150391 303.141876 9251.160156 303.993195 5283.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016271387 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-17(9-27)37-25(22(34)21(23)33)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22-,23-,25+/m1/s1 INCHIAUX=ZFBXTNACGQENSF-FJZSAGFRSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271387 SCANS=222 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271388 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-17(9-27)37-25(22(34)21(23)33)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22-,23-,25+/m1/s1 INCHIAUX=ZFBXTNACGQENSF-FJZSAGFRSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271388 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271388 SCANS=223 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271389 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-22(15(29)8-26)23(16(30)9-27)38-25-21(34)20(33)19(32)17(10-28)36-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19-,20-,21+,22+,23+,25-/m0/s1 INCHIAUX=RQOUVVHKELNXRT-YVMYZDAZSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271389 SCANS=224 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271390 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-21(34)20(33)17(10-28)36-25(23)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21-,22+,23+,25-/m0/s1 INCHIAUX=YKYNUPMQQKLGMO-NADPLPDESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271390 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271390 SCANS=225 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271391 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-9-15(22)18(25)17(24)14(21)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15?,16?,17+,18+/m1/s1 INCHIAUX=AAEMSWDLYKNTSV-XYKADOQVSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271391 SCANS=226 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016271392 PEPMASS=507.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Quercetin (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H26O9/c1-13(2)24(33)16-6-4-15(5-7-16)14(3)28(35)37-27-25(34)23-21(32)11-18(29)12-22(23)36-26(27)17-8-9-19(30)20(31)10-17/h4-14,24,29-33H,1-3H3 INCHIAUX=HQXQBTZGGKRTCA-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271392 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271392 SCANS=227 50.161709 3397.669922 53.840759 3723.540039 55.055069 70473.046875 65.541382 3838.550049 70.681641 4136.660156 71.046249 6847.580078 71.049889 71734.40625 75.761017 6168.47998 77.827362 4085.860107 79.054916 27227.259766 81.070534 23194.349609 91.054771 190398.765625 91.060448 8906.540039 92.54847 15227.530273 92.555 19184.5 93.070412 15048.860352 103.054787 16081.049805 105.070297 441301.21875 107.049507 41286.789062 107.085854 19854.300781 111.007881 11407.959961 114.862617 4560.120117 115.054413 37816.691406 116.06234 5930.850098 117.070183 698217.125 117.076797 8602.349609 119.085617 11808.150391 121.028717 19035.660156 121.064819 10774.349609 128.06218 6872.069824 129.069809 28028.810547 129.102127 5126.970215 130.077713 27836.699219 131.085587 153897.84375 133.06488 19613.970703 133.101105 11870.459961 134.072708 384863.84375 135.080307 57895.089844 137.023346 60490.550781 142.077087 4806.290039 143.085373 6278.660156 144.093414 40790.859375 145.064987 84440.8125 149.023865 5847.490234 153.018173 62329.171875 157.1017 9212.660156 159.065918 8325.879883 159.081085 20538.189453 159.089447 30983.410156 159.116837 5278100.5 159.137741 27537.980469 159.144348 38002.628906 159.159882 9597.129883 159.174881 6325.330078 160.119431 8353.80957 161.060196 6192.040039 163.039017 9234.490234 165.018173 42833.988281 166.025742 8336.169922 172.087952 7369.930176 173.059982 6729.950195 177.12735 1082255.75 183.029495 9180.709961 187.11171 266419.34375 201.054398 30446.539062 205.048294 5413.319824 219.065018 8355.389648 229.04924 81532.617188 247.059875 16111.620117 257.044189 61238.75 274.046753 21881.109375 285.03949 32660.089844 303.049683 3509917.0 303.106598 26024.220703 303.12088 26995.150391 303.141876 9251.160156 303.993195 5283.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016271393 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-9-15(27)19(30)20(31)16(28)10-37-25-23(34)22(33)21(32)17(8-26)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=YCAXYJRQQOVWTQ-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271393 SCANS=228 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271394 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-9-15(27)19(30)20(31)16(28)10-37-25-23(34)22(33)21(32)17(8-26)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=YCAXYJRQQOVWTQ-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271394 SCANS=229 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271395 PEPMASS=507.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Quercetin (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H26O9/c1-13(2)24(32)16-6-4-15(5-7-16)14(3)28(35)37-22-12-18(29)11-21-23(22)25(33)26(34)27(36-21)17-8-9-19(30)20(31)10-17/h4-14,24,29-32,34H,1-3H3 INCHIAUX=AJGIYPGLZZCOQK-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271395 SCANS=230 50.161709 3397.669922 53.840759 3723.540039 55.055069 70473.046875 65.541382 3838.550049 70.681641 4136.660156 71.046249 6847.580078 71.049889 71734.40625 75.761017 6168.47998 77.827362 4085.860107 79.054916 27227.259766 81.070534 23194.349609 91.054771 190398.765625 91.060448 8906.540039 92.54847 15227.530273 92.555 19184.5 93.070412 15048.860352 103.054787 16081.049805 105.070297 441301.21875 107.049507 41286.789062 107.085854 19854.300781 111.007881 11407.959961 114.862617 4560.120117 115.054413 37816.691406 116.06234 5930.850098 117.070183 698217.125 117.076797 8602.349609 119.085617 11808.150391 121.028717 19035.660156 121.064819 10774.349609 128.06218 6872.069824 129.069809 28028.810547 129.102127 5126.970215 130.077713 27836.699219 131.085587 153897.84375 133.06488 19613.970703 133.101105 11870.459961 134.072708 384863.84375 135.080307 57895.089844 137.023346 60490.550781 142.077087 4806.290039 143.085373 6278.660156 144.093414 40790.859375 145.064987 84440.8125 149.023865 5847.490234 153.018173 62329.171875 157.1017 9212.660156 159.065918 8325.879883 159.081085 20538.189453 159.089447 30983.410156 159.116837 5278100.5 159.137741 27537.980469 159.144348 38002.628906 159.159882 9597.129883 159.174881 6325.330078 160.119431 8353.80957 161.060196 6192.040039 163.039017 9234.490234 165.018173 42833.988281 166.025742 8336.169922 172.087952 7369.930176 173.059982 6729.950195 177.12735 1082255.75 183.029495 9180.709961 187.11171 266419.34375 201.054398 30446.539062 205.048294 5413.319824 219.065018 8355.389648 229.04924 81532.617188 247.059875 16111.620117 257.044189 61238.75 274.046753 21881.109375 285.03949 32660.089844 303.049683 3509917.0 303.106598 26024.220703 303.12088 26995.150391 303.141876 9251.160156 303.993195 5283.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016271396 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-17(10-28)20(32)23(15(29)8-26)38-25-22(34)21(33)19(31)16(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17+,18?,19+,20-,21+,22-,23-,25+/m1/s1 INCHIAUX=YFFFZDGOHBJIIP-KTWDRYQASA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271396 SCANS=231 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271397 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-20(33)17(10-28)36-25(21(23)34)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21+,22+,23-,25-/m0/s1 INCHIAUX=ZGRBHJGZFZQXSG-SFIOQCIJSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271397 SCANS=232 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271398 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(19(31)15(28)8-26)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21+,22-,23-,25+/m1/s1 INCHIAUX=WPJKFFDBYMRKCU-MCZCCIEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271398 SCANS=233 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271399 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(19(31)15(28)8-26)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21+,22-,23-,25+/m1/s1 INCHIAUX=WPJKFFDBYMRKCU-MCZCCIEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271399 SCANS=234 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271400 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-16(29)19(31)23(15(28)8-26)38-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17-,18?,19-,20+,21+,22-,23-,25+/m1/s1 INCHIAUX=ALOJVLTYNRHPLO-HUOMCHIASA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271400 SCANS=235 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271401 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-22(34)21(33)17(9-27)37-25(23)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=QEIYISWFWCUOLF-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271401 SCANS=236 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271402 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-22(34)21(33)17(9-27)37-25(23)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=QEIYISWFWCUOLF-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271402 SCANS=237 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271403 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-10-17-21(32)22(33)23(34)25(38-17)37-9-16(28)20(31)19(30)15(27)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=JQAFQWLXGBBLPP-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271403 SCANS=238 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271404 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-10-17-21(32)22(33)23(34)25(38-17)37-9-16(28)20(31)19(30)15(27)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=JQAFQWLXGBBLPP-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271404 SCANS=239 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271405 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(15(28)8-26)19(31)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25-/m0/s1 INCHIAUX=CLKHGDRTDLJPFO-YERUWZOESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271405 SCANS=240 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271406 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(15(28)8-26)19(31)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25-/m0/s1 INCHIAUX=CLKHGDRTDLJPFO-YERUWZOESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271406 SCANS=241 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271407 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-16(29)23(19(31)15(28)8-26)38-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21-,22+,23+,25-/m0/s1 INCHIAUX=STANTYNOXBPXGU-NADPLPDESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271407 SCANS=242 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271408 PEPMASS=507.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Quercetin (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H26O9/c1-13(2)24(32)16-6-4-15(5-7-16)14(3)28(35)37-21-10-17(8-9-19(21)30)27-26(34)25(33)23-20(31)11-18(29)12-22(23)36-27/h4-14,24,29-32,34H,1-3H3 INCHIAUX=VHRMUCWUHOFCCF-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271408 SCANS=243 50.161709 3397.669922 53.840759 3723.540039 55.055069 70473.046875 65.541382 3838.550049 70.681641 4136.660156 71.046249 6847.580078 71.049889 71734.40625 75.761017 6168.47998 77.827362 4085.860107 79.054916 27227.259766 81.070534 23194.349609 91.054771 190398.765625 91.060448 8906.540039 92.54847 15227.530273 92.555 19184.5 93.070412 15048.860352 103.054787 16081.049805 105.070297 441301.21875 107.049507 41286.789062 107.085854 19854.300781 111.007881 11407.959961 114.862617 4560.120117 115.054413 37816.691406 116.06234 5930.850098 117.070183 698217.125 117.076797 8602.349609 119.085617 11808.150391 121.028717 19035.660156 121.064819 10774.349609 128.06218 6872.069824 129.069809 28028.810547 129.102127 5126.970215 130.077713 27836.699219 131.085587 153897.84375 133.06488 19613.970703 133.101105 11870.459961 134.072708 384863.84375 135.080307 57895.089844 137.023346 60490.550781 142.077087 4806.290039 143.085373 6278.660156 144.093414 40790.859375 145.064987 84440.8125 149.023865 5847.490234 153.018173 62329.171875 157.1017 9212.660156 159.065918 8325.879883 159.081085 20538.189453 159.089447 30983.410156 159.116837 5278100.5 159.137741 27537.980469 159.144348 38002.628906 159.159882 9597.129883 159.174881 6325.330078 160.119431 8353.80957 161.060196 6192.040039 163.039017 9234.490234 165.018173 42833.988281 166.025742 8336.169922 172.087952 7369.930176 173.059982 6729.950195 177.12735 1082255.75 183.029495 9180.709961 187.11171 266419.34375 201.054398 30446.539062 205.048294 5413.319824 219.065018 8355.389648 229.04924 81532.617188 247.059875 16111.620117 257.044189 61238.75 274.046753 21881.109375 285.03949 32660.089844 303.049683 3509917.0 303.106598 26024.220703 303.12088 26995.150391 303.141876 9251.160156 303.993195 5283.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016271409 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(15(28)8-26)19(31)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21+,22-,23-,25+/m1/s1 INCHIAUX=CLKHGDRTDLJPFO-MCZCCIEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271409 SCANS=244 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271410 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(15(28)8-26)19(31)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21+,22-,23-,25+/m1/s1 INCHIAUX=CLKHGDRTDLJPFO-MCZCCIEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271410 SCANS=245 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271411 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-17(10-28)36-25(21(34)20(23)33)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23+,25+/m0/s1 INCHIAUX=WODDSOONKBYWDF-DITSCCTQSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271411 SCANS=246 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271412 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@H](O)[C@@H](O)C(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-9-15(22)18(25)17(24)14(21)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14?,15-,16?,17+,18+/m1/s1 INCHIAUX=AAEMSWDLYKNTSV-FVZXPAEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271412 SCANS=247 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016271413 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-15(9-21)18(25)17(24)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15?,16?,17+,18+/m1/s1 INCHIAUX=ZEJXPEYZUFBFBR-XYKADOQVSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271413 SCANS=248 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016271414 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-16(8-26)20(31)19(30)15(28)10-36-25-23(34)22(33)21(32)17(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=NGFQBOAUZANOJE-RYEZLORLSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271414 SCANS=249 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271415 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-16(8-26)20(31)19(30)15(28)10-36-25-23(34)22(33)21(32)17(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=NGFQBOAUZANOJE-RYEZLORLSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271415 SCANS=250 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271416 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-17(10-28)23(19(31)15(29)8-26)38-25-22(34)21(33)20(32)16(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25+/m0/s1 INCHIAUX=LYUTZVWFIPRGMS-FLTDTPKBSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271416 SCANS=251 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271417 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-10-17-21(32)22(33)23(34)25(38-17)37-9-16(28)20(31)19(30)15(27)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=JQAFQWLXGBBLPP-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271417 SCANS=252 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271418 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-10-17-21(32)22(33)23(34)25(38-17)37-9-16(28)20(31)19(30)15(27)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=JQAFQWLXGBBLPP-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271418 SCANS=253 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271419 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-9-15(27)19(30)20(31)16(28)10-37-25-23(34)22(33)21(32)17(8-26)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=YCAXYJRQQOVWTQ-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271419 SCANS=254 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271420 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-9-15(27)19(30)20(31)16(28)10-37-25-23(34)22(33)21(32)17(8-26)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=YCAXYJRQQOVWTQ-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271420 SCANS=255 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271421 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-16(8-26)20(31)19(30)15(28)10-36-25-23(34)22(33)21(32)17(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=NGFQBOAUZANOJE-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271421 SCANS=256 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271422 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-16(8-26)20(31)19(30)15(28)10-36-25-23(34)22(33)21(32)17(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=NGFQBOAUZANOJE-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271422 SCANS=257 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271423 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)CO)[C@@H](O)C(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(24)13-6-4-12(5-7-13)11(3)19(26)27-18(15(23)9-21)17(25)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14?,15-,16?,17+,18+/m1/s1 INCHIAUX=GWICPQVIVMDOGW-FVZXPAEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271423 SCANS=258 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016271424 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-17-20(32)21(33)22(34)25(37-17)38-23(16(29)9-27)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25+/m0/s1 INCHIAUX=TYHAMIZPVAWFFU-FLTDTPKBSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271424 SCANS=259 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271425 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-17(10-28)23(19(31)15(29)8-26)38-25-22(34)21(33)20(32)16(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21-,22+,23+,25-/m0/s1 INCHIAUX=LYUTZVWFIPRGMS-NADPLPDESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271425 SCANS=260 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271426 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-22(15(29)8-26)23(16(30)9-27)38-25-21(34)20(33)19(32)17(10-28)36-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21+,22+,23+,25+/m0/s1 INCHIAUX=RQOUVVHKELNXRT-OSPLTUJRSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271426 SCANS=261 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271427 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-17(10-28)36-25(21(34)20(23)33)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23-,25-/m0/s1 INCHIAUX=WODDSOONKBYWDF-GNXJQWLNSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271427 SCANS=262 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271428 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H](CO)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-17(10-28)20(32)23(15(29)8-26)38-25-22(34)21(33)19(31)16(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17+,18?,19-,20-,21+,22-,23-,25-/m1/s1 INCHIAUX=YFFFZDGOHBJIIP-YLAMCDKGSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271428 SCANS=263 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271429 PEPMASS=527.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Capsaicin (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C31H43NO5/c1-21(2)11-9-7-8-10-12-29(33)32-20-24-13-18-27(28(19-24)36-6)37-31(35)23(5)25-14-16-26(17-15-25)30(34)22(3)4/h9,11,13-19,21-23,30,34H,7-8,10,12,20H2,1-6H3,(H,32,33)/b11-9+ INCHIAUX=YJJCWJFEZYPBIT-PKNBQFBNSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271429 SCANS=264 51.023991 85664.953125 54.700939 195869.0 55.055199 138447.6875 66.047409 77138.078125 69.070602 291215.28125 71.049667 131092.59375 79.054863 111785.820312 79.746719 70016.273438 81.070549 261745.65625 91.054993 683229.5 92.549683 357588.84375 93.07058 233195.859375 94.041718 144987.828125 95.086014 235482.0 97.065224 262714.65625 100.076103 87579.9375 103.054642 255022.40625 105.070343 927640.0 107.085777 457796.0 107.653267 76378.710938 109.064949 85619.21875 109.10157 261379.421875 114.091682 190934.703125 115.054367 234779.359375 116.062576 93564.023438 117.058098 116403.617188 117.070213 7277637.0 117.08239 115155.578125 119.085693 132945.515625 122.036377 804459.0 123.116402 102568.359375 126.09166 237431.375 128.062195 173484.640625 129.070038 775411.8125 130.077774 127519.453125 131.049255 266578.96875 131.085602 1038212.125 131.141464 73873.851562 133.101242 514251.09375 134.072662 412192.09375 135.080292 101368.09375 135.116928 1160234.125 136.075714 413444.21875 137.037933 280946.625 137.042709 323973.34375 137.059769 51527052.0 137.081696 372068.5625 137.101135 93184.09375 137.572586 84832.65625 138.063385 87389.726562 143.085495 370709.1875 144.093185 304410.78125 145.065018 166663.078125 145.101257 348671.9375 147.116913 304313.40625 148.05217 213796.953125 151.075363 489945.78125 151.111984 353572.5 153.127533 1501952.125 156.093292 81682.203125 157.101593 115882.851562 159.08992 336583.28125 159.116882 52491852.0 159.137939 210838.96875 159.144501 371884.03125 160.121155 99257.382812 161.132629 156794.0625 163.075272 328962.6875 165.091156 140094.5 165.127167 185535.40625 168.138779 100661.960938 170.153839 3063145.25 171.057831 86676.148438 171.116714 493504.53125 173.131058 95361.523438 177.127441 1467107.625 182.140671 57527.519531 182.153961 4001816.25 187.11171 744331.4375 194.730789 77274.726562 204.138336 791507.3125 208.440033 88773.507812 221.09433 89816.992188 224.081253 80067.34375 240.115341 225820.890625 259.533173 83008.25 280.146027 111358.476562 288.196198 98803.90625 295.16922 12039158.0 306.16922 110512.34375 306.206238 6770838.5 313.179718 161823.46875 323.166077 175774.1875 356.258423 334943.9375 492.310822 3852550.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271430 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@H](CO)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-20(33)17(10-28)36-25(21(23)34)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23-,25+/m0/s1 INCHIAUX=ZGRBHJGZFZQXSG-SRNWHHSTSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271430 SCANS=265 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016271431 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Capsaicin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271431 SCANS=266 51.023972 10155.549805 58.029591 8473.650391 62.60857 4012.100098 67.055023 7362.560059 67.970444 4044.97998 69.070732 21911.25 71.566093 5298.379883 77.039124 4670.240234 79.05481 15721.769531 81.070648 24200.140625 83.086067 6997.919922 84.081429 9955.049805 91.055107 22685.220703 92.549622 30711.150391 92.555908 8015.640137 93.070343 18483.710938 94.041748 62951.859375 95.049294 6494.959961 95.086052 11208.230469 96.390839 3860.629883 97.065086 12084.790039 100.005577 4407.149902 100.076523 7351.100098 102.121277 4967.77002 105.03389 6220.160156 105.07016 15888.540039 107.049538 14338.540039 107.085823 24296.859375 109.065262 9697.75 109.101372 52586.269531 111.081123 6560.509766 111.117393 7869.350098 114.091583 27925.080078 122.036507 346726.0 123.11718 9219.009766 126.091347 22888.099609 127.038963 4322.939941 133.101212 68415.453125 135.116913 70627.4375 137.025375 10398.80957 137.037827 45081.609375 137.04277 33445.460938 137.059784 7003590.0 137.077118 43444.128906 137.081665 45472.210938 137.088242 18967.740234 138.127884 8696.139648 147.11644 9442.580078 151.112137 34277.96875 153.127487 81278.953125 165.127625 7910.490234 170.1539 86935.140625 182.154022 170958.171875 182.166733 4201.060059 306.206573 12913.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016271432 PEPMASS=362.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Lactitiol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 INCHIAUX=VQHSOMBJVWLPSR-JVCRWLNRSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271432 SCANS=267 53.948139 1383.719971 55.018681 3668.600098 55.055099 3181.959961 57.034302 5656.870117 61.029228 6404.319824 65.504204 1439.170044 69.030479 2154.840088 69.034309 59445.75 69.624863 1362.640015 71.049896 2851.280029 73.029297 3554.850098 80.089783 1687.969971 81.034073 4536.459961 83.049767 22741.570312 83.123093 1397.829956 85.02906 25307.619141 87.033318 2266.030029 87.044647 10215.230469 90.681793 1535.790039 91.039482 4909.890137 91.180313 1535.23999 92.550056 1805.310059 97.02874 4768.220215 98.893242 1377.26001 99.044502 20756.939453 103.039101 7619.709961 110.583527 1504.75 111.037231 3002.75 111.044403 37223.730469 117.054604 3309.290039 127.039139 7530.680176 129.046463 2258.350098 129.054718 84005.03125 145.049774 5978.490234 146.052567 2004.209961 147.053726 4080.530029 147.065186 66737.492188 162.276642 1539.47998 165.07579 70359.789062 183.086288 164623.984375 189.06839 1735.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016271433 PEPMASS=362.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Maltitol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@H](O)[C@@H](O)[C@]([C@H](O)CO)([H])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271433 SCANS=268 53.948139 1383.719971 55.018681 3668.600098 55.055099 3181.959961 57.034302 5656.870117 61.029228 6404.319824 65.504204 1439.170044 69.030479 2154.840088 69.034309 59445.75 69.624863 1362.640015 71.049896 2851.280029 73.029297 3554.850098 80.089783 1687.969971 81.034073 4536.459961 83.049767 22741.570312 83.123093 1397.829956 85.02906 25307.619141 87.033318 2266.030029 87.044647 10215.230469 90.681793 1535.790039 91.039482 4909.890137 91.180313 1535.23999 92.550056 1805.310059 97.02874 4768.220215 98.893242 1377.26001 99.044502 20756.939453 103.039101 7619.709961 110.583527 1504.75 111.037231 3002.75 111.044403 37223.730469 117.054604 3309.290039 127.039139 7530.680176 129.046463 2258.350098 129.054718 84005.03125 145.049774 5978.490234 146.052567 2004.209961 147.053726 4080.530029 147.065186 66737.492188 162.276642 1539.47998 165.07579 70359.789062 183.086288 164623.984375 189.06839 1735.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016271434 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pantothenic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(CO)C(C(=O)NCCC(=O)O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271434 SCANS=269 57.070862 7578.259766 57.591782 1141.790039 58.065899 2319.590088 59.04995 5563.77002 60.552311 1261.180054 67.055023 7728.560059 68.169273 1258.089966 68.420868 1197.699951 69.070671 7482.359863 70.02948 6275.629883 72.045197 19241.089844 73.02919 3971.860107 74.024513 3701.22998 83.049973 2571.810059 85.065422 23971.660156 85.506866 1353.47998 86.097069 12326.570312 87.080971 4777.22998 90.055603 254184.359375 92.551941 7858.620117 95.049721 16457.640625 96.081299 4310.819824 98.024223 22777.560547 98.060532 5617.060059 100.039917 7259.72998 103.075867 24450.449219 111.092033 1908.569946 111.316254 1295.72998 112.076447 2408.139893 113.059929 9277.490234 116.027428 1112.22998 116.034554 66042.65625 117.653831 1205.47998 118.050247 1819.189941 121.076233 2153.47998 122.083862 2156.379883 123.091919 4037.199951 124.069344 929.719971 124.075951 66777.4375 130.086578 1800.829956 131.070511 6692.649902 132.102142 1885.469971 133.101654 1350.5 141.102859 1392.640015 142.086304 32563.730469 156.102539 5420.160156 160.096863 10812.549805 166.085938 10591.139648 170.165833 2230.51001 174.112396 12466.839844 175.111877 2830.580078 184.079254 1811.689941 184.082169 1139.630005 184.096786 113259.476562 190.636642 2452.209961 202.090118 2133.5 202.107376 162633.34375 209.103729 1623.619995 220.118454 174821.6875 220.68985 1867.400024 225.172546 3185.689941 237.135147 8027.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016271435 PEPMASS=350.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccc(O)c1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H20FNO2/c1-15(22(26)24-14-16-6-5-9-19(25)12-16)18-10-11-20(21(23)13-18)17-7-3-2-4-8-17/h2-13,15,25H,14H2,1H3,(H,24,26) INCHIAUX=ZFQNBXAQHKPBGX-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271435 SCANS=270 53.027779 1203.410034 58.35305 1395.910034 76.239098 1930.530029 79.054932 13442.179688 86.097237 2497.149902 88.689232 1550.52002 90.977463 2600.580078 92.547371 6337.839844 92.554024 6340.459961 95.049744 13354.169922 105.044998 3341.48999 107.049477 593866.5 108.052567 1963.02002 124.075844 11414.660156 127.035538 2120.360107 129.102402 2035.699951 142.699692 1678.77002 148.075806 4610.669922 148.549576 1453.199951 177.071014 1713.73999 178.077835 4986.120117 179.085648 10573.360352 183.06012 1962.560059 184.068588 3205.060059 197.076309 2520.320068 199.091736 110694.632812 211.091827 4421.379883 228.11853 7661.720215 233.107132 3467.02002 235.70607 1721.290039 256.112823 4637.97998 305.13324 9391.839844 322.191864 5009.180176 349.3573 1804.839966 350.109497 1588.319946 350.154938 161982.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016271436 PEPMASS=341.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_4-amino-1-methylpiperidine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CCN(C)CC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FN2O/c1-15(21(25)23-18-10-12-24(2)13-11-18)17-8-9-19(20(22)14-17)16-6-4-3-5-7-16/h3-9,14-15,18H,10-13H2,1-2H3,(H,23,25) INCHIAUX=ZSQPKFBOSNMSKE-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271436 SCANS=271 50.290791 1134.119995 55.055031 7498.299805 56.05022 3443.209961 57.572071 1353.410034 67.055359 1360.790039 70.065872 17719.080078 70.66658 1457.880005 78.878777 1444.810059 86.096863 1814.469971 90.977173 1669.780029 92.548508 2295.300049 96.0812 10827.469727 98.096832 228901.671875 115.123207 12311.389648 121.044937 2595.699951 175.964996 1677.0 177.069794 2951.909912 178.077316 14123.610352 179.085342 38953.570312 183.060455 4189.620117 184.067932 14862.19043 197.076157 6859.129883 199.064758 2558.060059 199.076324 2126.090088 199.091537 166079.625 213.207642 2891.189941 235.483261 1672.369995 240.800812 1663.719971 310.159485 38276.320312 341.201782 459519.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016271437 PEPMASS=356.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_octylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C23H30FNO/c1-3-4-5-6-7-11-16-25-23(26)18(2)20-14-15-21(22(24)17-20)19-12-9-8-10-13-19/h8-10,12-15,17-18H,3-7,11,16H2,1-2H3,(H,25,26) INCHIAUX=FUSFQRFZWJBBMZ-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271437 SCANS=272 57.070721 29175.630859 64.876404 3802.290039 65.651443 3809.040039 67.054848 4003.02002 69.458298 4348.540039 71.086166 34567.46875 88.112534 6232.910156 92.547234 9979.679688 92.553459 18170.060547 95.085648 4774.609863 103.054543 7723.620117 109.101517 10088.69043 119.540848 4423.490234 121.044693 8068.220215 121.065033 6006.649902 130.14473 7095.899902 130.159042 411212.375 130.169128 7216.410156 153.070221 32436.820312 153.41925 4578.689941 156.1745 13053.160156 159.060272 6647.430176 166.077988 10336.179688 171.060547 9001.299805 173.075363 21936.900391 177.070023 18541.919922 178.077621 143747.609375 179.072937 6323.72998 179.085312 387543.375 179.806839 6011.950195 181.101089 6836.370117 183.045898 8571.5 183.060425 62580.089844 184.068176 140869.03125 197.076248 97461.203125 197.094788 11839.240234 198.081314 5939.620117 199.053879 12196.110352 199.09166 2065197.5 201.108307 5684.330078 226.102905 6017.950195 227.126968 6185.490234 244.113129 29850.710938 314.190399 23879.310547 321.278809 16862.919922 328.234192 14764.019531 356.237915 1858229.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271438 PEPMASS=454.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1-aminopentadecane (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C30H44FNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-32-30(33)25(2)27-21-22-28(29(31)24-27)26-19-16-15-17-20-26/h15-17,19-22,24-25H,3-14,18,23H2,1-2H3,(H,32,33) INCHIAUX=YNALSNSCONSSQI-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271438 SCANS=273 50.410789 4214.149902 50.480259 12825.570312 50.482868 167042.375 50.893459 3775.610107 52.8391 4260.259766 52.841881 4005.590088 52.84726 4492.080078 53.75705 4281.0 56.288971 3806.620117 57.07077 62380.800781 58.684109 4050.72998 71.086212 45051.621094 73.507492 4550.720215 85.101822 27176.550781 92.547539 9669.459961 92.553596 20119.330078 103.054359 7092.169922 121.045097 12101.019531 127.212631 4827.609863 153.069687 52110.019531 158.963989 23275.570312 159.05928 6123.600098 165.069687 5855.649902 166.077438 19695.0 171.060303 9516.030273 173.075699 28189.349609 173.756302 5777.399902 177.069687 33217.839844 178.077499 225020.703125 179.085297 647660.9375 183.060349 81459.578125 184.051346 6756.240234 184.068146 251223.640625 185.076904 6990.220215 195.080368 7736.569824 197.076294 143696.96875 197.095566 27228.490234 198.080368 19423.769531 199.054001 14301.910156 199.091599 2789060.75 201.106903 10554.549805 211.078033 10722.530273 212.060425 5154.97998 226.101913 12927.519531 226.251877 8022.439941 228.26828 430031.5625 244.112869 34604.148438 254.283798 15140.980469 412.452393 6004.75 426.343536 23172.730469 454.347168 3106749.25 472.374359 5280.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016271439 PEPMASS=284.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_Cyclopropylamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO/c1-12(18(21)20-15-8-9-15)14-7-10-16(17(19)11-14)13-5-3-2-4-6-13/h2-7,10-12,15H,8-9H2,1H3,(H,20,21) INCHIAUX=VFYPGSXZCJOOHM-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271439 SCANS=274 51.733688 1177.369995 56.059811 1153.869995 58.06601 119189.703125 58.068871 2500.25 92.551323 3416.370117 103.054688 2122.189941 105.0914 1540.339966 113.926903 1753.339966 121.044899 3678.459961 129.071533 1600.319946 138.623703 1406.300049 159.022125 2716.050049 159.060089 2705.919922 171.060287 3967.01001 175.224991 1622.189941 177.070267 12732.669922 178.077606 94888.6875 178.093628 3091.139893 179.085419 156663.890625 180.809494 1442.98999 183.060333 28389.800781 184.068237 66950.140625 193.283829 1515.810059 197.076508 30675.710938 197.095596 5714.370117 198.080582 1403.890015 199.054001 2333.850098 199.091766 495159.71875 200.171982 1541.040039 284.14267 4756.040039 284.294525 3636.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016271440 PEPMASS=335.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-(aminomethyl)pyridine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccnc1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H19FN2O/c1-15(21(25)24-14-16-6-5-11-23-13-16)18-9-10-19(20(22)12-18)17-7-3-2-4-8-17/h2-13,15H,14H2,1H3,(H,24,25) INCHIAUX=XTQOVHWBLUTUCV-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271440 SCANS=275 52.298481 3359.5 54.901192 3398.409912 65.039337 38024.621094 79.042557 6435.299805 79.25692 3544.370117 80.050056 27685.849609 81.058151 7397.259766 82.065613 15517.55957 83.786919 16630.820312 92.049988 1037167.5 92.551178 7816.689941 93.053337 3620.050049 93.057793 122687.976562 103.054733 10733.110352 107.05484 5450.490234 107.060677 200699.828125 107.068024 6577.910156 108.04496 20894.919922 108.068619 22291.259766 109.076317 1110821.875 110.060303 98688.023438 111.031677 6851.830078 115.530006 4069.360107 118.065277 5246.930176 119.060677 17437.970703 121.044991 17255.230469 135.055389 71720.601562 135.195129 4268.890137 136.062943 70690.859375 137.046982 25884.570312 137.95369 4544.509766 143.188293 4348.509766 145.075943 74805.90625 146.060043 3921.600098 153.069382 7453.600098 159.060318 10987.469727 159.375549 4066.22998 166.078094 7746.919922 171.060272 15005.530273 177.069611 32606.679688 178.065796 2560.97998 178.077499 210660.9375 178.093018 7626.399902 179.085327 611825.9375 183.044312 5694.109863 183.060272 81467.53125 184.051102 6493.22998 184.068176 251508.21875 184.085052 6667.330078 185.076736 5416.350098 193.086929 4331.450195 196.068359 5344.569824 197.076309 135810.890625 197.095764 16498.789062 198.081024 8246.799805 199.054276 13888.459961 199.061295 8740.660156 199.09166 1595679.75 207.091141 4087.209961 274.100464 19461.740234 275.10965 23876.839844 281.005066 4689.470215 290.133331 53667.078125 301.1138 19380.769531 302.120728 13979.5 317.144501 119874.09375 334.997681 9286.410156 335.047089 14522.240234 335.070953 46665.679688 335.087341 30542.720703 335.154846 7081458.5 335.220917 44040.238281 335.238312 52630.441406 335.262238 17212.179688 335.285492 12186.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016271441 PEPMASS=342.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_heptylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H28FNO/c1-3-4-5-6-10-15-24-22(25)17(2)19-13-14-20(21(23)16-19)18-11-8-7-9-12-18/h7-9,11-14,16-17H,3-6,10,15H2,1-2H3,(H,24,25) INCHIAUX=ZHAGYQMUQVZWFR-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271441 SCANS=276 54.366249 2696.879883 55.917511 3520.530029 56.141312 3532.800049 57.07077 64681.441406 58.06599 225202.328125 58.069 7870.560059 68.838509 3243.939941 77.039459 4321.259766 85.554497 4557.919922 92.548767 11781.69043 100.112488 1556528.375 103.054413 6334.959961 109.100891 4049.100098 113.697182 3813.0 116.143623 377390.8125 121.04525 5996.540039 123.116966 4633.310059 127.053093 3997.100098 135.116959 4483.779785 142.158752 20413.179688 152.062012 7996.189941 153.069733 40231.648438 159.041794 23724.119141 166.077881 12226.540039 167.086105 4689.72998 171.06076 9489.990234 173.075974 33836.730469 176.061874 23972.169922 177.069656 103148.453125 178.077499 160414.59375 178.093262 4841.850098 179.085312 449622.25 181.100861 4975.450195 183.060135 70000.023438 184.068192 160989.421875 185.076675 5518.859863 195.079742 9446.780273 196.068115 75534.382812 197.076019 1222379.25 197.091278 30355.060547 197.1138 8462.629883 198.081726 13183.599609 199.053879 10553.94043 199.091644 2009734.875 201.070679 11949.44043 201.107574 5018.970215 207.090393 4433.669922 211.079041 5490.680176 214.102264 7793.720215 215.086807 99755.820312 215.104004 3326.879883 219.732941 3736.699951 225.070602 29376.029297 226.102036 6885.180176 227.122543 55379.039062 229.098434 4112.189941 238.102203 21816.099609 243.081345 603657.0625 244.113144 22021.929688 256.149231 9422.080078 300.175568 15177.639648 307.263672 9331.450195 314.218658 10739.089844 342.222382 1738411.0 342.25531 19166.470703 342.306335 9928.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016271442 PEPMASS=302.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-amino-1-propanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H20FNO2/c1-13(18(22)20-10-5-11-21)15-8-9-16(17(19)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13,21H,5,10-11H2,1H3,(H,20,22) INCHIAUX=CIPVRGWDMRNTAL-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271442 SCANS=277 53.061871 1198.709961 56.637779 1347.329956 58.065891 1670.079956 67.054909 1232.22998 70.065941 2276.280029 76.076431 7577.109863 88.039787 7896.060059 88.076202 2531.22998 92.548309 4763.939941 92.554512 2859.659912 106.050591 1622.859985 121.044884 3127.639893 153.070129 2545.409912 167.084915 2014.380005 170.052933 2088.72998 171.060471 5042.870117 177.069946 7273.910156 178.07756 42278.011719 179.085388 103720.789062 183.06044 18740.339844 184.068314 40231.089844 185.076019 1650.26001 193.058945 1577.920044 194.096725 4271.669922 197.07634 24984.929688 197.094589 3808.070068 198.071335 12426.740234 199.054184 4334.669922 199.091705 678442.0 212.085938 2331.25 214.102325 12744.259766 224.087158 5474.330078 241.138336 3642.679932 242.097595 6181.350098 260.079712 4297.160156 260.10791 174753.5 267.194061 2292.139893 284.293549 3474.659912 301.132935 1759.780029 302.103516 2436.929932 302.154816 99434.851562 302.275879 2570.840088 302.305878 42903.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016271443 PEPMASS=302.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-amino-1-propanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H20FNO2/c1-13(18(22)20-10-5-11-21)15-8-9-16(17(19)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13,21H,5,10-11H2,1H3,(H,20,22) INCHIAUX=CIPVRGWDMRNTAL-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271443 SCANS=278 57.07085 1479.089966 58.06596 21364.050781 77.03952 1570.22998 86.09687 1648.569946 92.235992 2104.709961 92.54805 1812.459961 92.553108 3118.709961 96.947609 1580.76001 100.044746 1678.349976 103.054573 5842.839844 106.086563 2094.060059 109.273849 1431.73999 121.044868 10042.599609 129.10257 2181.110107 133.044571 2062.889893 145.144257 2231.939941 152.062134 3412.340088 153.069656 6448.709961 156.741516 1956.530029 159.060211 7751.109863 165.070053 3041.22998 166.077972 4884.72998 169.065201 1889.040039 171.060333 8202.540039 176.062393 5129.810059 177.069855 39455.308594 178.077606 300860.0 179.085388 360526.3125 183.060364 89790.546875 184.051376 3805.610107 184.068222 166005.984375 195.080795 3414.830078 196.068222 6199.620117 197.07634 69427.070312 197.09581 11644.75 197.112579 2568.070068 198.083496 3599.560059 199.04306 2596.050049 199.09169 1096105.875 240.231934 5827.580078 244.087631 1729.02002 251.846161 1711.52002 302.304779 18673.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016271444 PEPMASS=302.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-amino-1-propanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H20FNO2/c1-13(18(22)20-10-5-11-21)15-8-9-16(17(19)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13,21H,5,10-11H2,1H3,(H,20,22) INCHIAUX=CIPVRGWDMRNTAL-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271444 SCANS=279 50.10281 1312.040039 58.06601 42596.050781 61.750141 1343.27002 67.623138 1363.689941 75.151558 1294.589966 76.076424 157261.921875 89.338982 1491.949951 92.548042 3520.120117 92.554008 2369.810059 103.054993 2420.550049 103.074333 1699.329956 115.197166 1507.069946 121.044937 3451.709961 129.102142 1714.410034 153.070175 2167.899902 157.039566 1642.780029 159.060638 2820.300049 166.078156 2351.840088 171.059952 3118.840088 173.911469 1408.140015 174.128052 2816.110107 177.068817 7817.310059 178.061401 2170.070068 178.07756 78938.820312 178.09346 3180.889893 179.085358 174386.265625 183.060287 26911.099609 184.051071 2736.209961 184.068222 74825.648438 188.876663 2100.540039 189.138397 7527.959961 190.164307 1677.900024 196.070663 1787.180054 197.076523 36118.089844 197.096268 6667.509766 198.083435 1982.420044 199.054092 5341.97998 199.09169 843747.25 228.119034 2037.849976 230.118195 1650.73999 237.909271 1815.290039 274.15509 6761.189941 284.144196 98589.296875 285.096283 2892.719971 285.128265 48595.910156 285.156982 1458.349976 302.154602 112944.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016271445 PEPMASS=312.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_cyclopentylamine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CCCC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO/c1-14(20(23)22-17-9-5-6-10-17)16-11-12-18(19(21)13-16)15-7-3-2-4-8-15/h2-4,7-8,11-14,17H,5-6,9-10H2,1H3,(H,22,23) INCHIAUX=QLGQBGRASYMBNF-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271445 SCANS=280 53.598598 2193.969971 58.357491 2399.110107 69.070686 51194.351562 71.052834 2630.919922 86.097054 103139.382812 92.550194 13700.94043 98.984879 3924.139893 103.054619 6341.609863 112.557022 2404.790039 121.045097 6451.399902 153.069595 3874.199951 159.060257 5635.149902 166.077606 3074.169922 171.060333 6656.77002 177.06955 16160.089844 178.077652 117935.796875 178.093597 4624.390137 179.085449 341855.96875 183.060287 57134.929688 184.068176 131705.71875 196.067795 7806.640137 197.076233 70919.257812 197.095688 11554.349609 198.080109 8356.379883 199.053391 13803.990234 199.091721 2250115.25 199.121536 10738.160156 199.130341 13126.919922 199.163406 3333.320068 207.088654 2607.060059 213.286224 2421.27002 226.102036 3859.050049 227.086029 4958.52002 228.118195 145087.046875 235.87178 2736.149902 244.113037 208763.984375 284.093933 3089.379883 284.171692 9932.650391 308.6203 3154.709961 312.175415 702687.5 312.250366 4745.5 312.336792 36885.871094 312.362671 33919.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016271446 PEPMASS=312.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCC1CC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO/c1-14(20(23)22-12-11-15-7-8-15)17-9-10-18(19(21)13-17)16-5-3-2-4-6-16/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H,22,23) INCHIAUX=PXUJNTVZFKXDPI-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271446 SCANS=281 53.598598 2193.969971 58.357491 2399.110107 69.070686 51194.351562 71.052834 2630.919922 86.097054 103139.382812 92.550194 13700.94043 98.984879 3924.139893 103.054619 6341.609863 112.557022 2404.790039 121.045097 6451.399902 153.069595 3874.199951 159.060257 5635.149902 166.077606 3074.169922 171.060333 6656.77002 177.06955 16160.089844 178.077652 117935.796875 178.093597 4624.390137 179.085449 341855.96875 183.060287 57134.929688 184.068176 131705.71875 196.067795 7806.640137 197.076233 70919.257812 197.095688 11554.349609 198.080109 8356.379883 199.053391 13803.990234 199.091721 2250115.25 199.121536 10738.160156 199.130341 13126.919922 199.163406 3333.320068 207.088654 2607.060059 213.286224 2421.27002 226.102036 3859.050049 227.086029 4958.52002 228.118195 145087.046875 235.87178 2736.149902 244.113037 208763.984375 284.093933 3089.379883 284.171692 9932.650391 308.6203 3154.709961 312.175415 702687.5 312.250366 4745.5 312.336792 36885.871094 312.362671 33919.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016271447 PEPMASS=328.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_pivalamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C(C)(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-13(18(23)22-19(24)20(2,3)4)15-10-11-16(17(21)12-15)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,22,23,24) INCHIAUX=DLZLHPNTTLXRNH-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271447 SCANS=282 50.969711 976.409973 56.386879 1204.369995 57.178741 1353.630005 62.725658 1177.290039 67.054863 2598.649902 78.660149 1288.98999 84.081383 49562.628906 86.096611 1987.199951 86.720886 1285.209961 91.6577 1498.569946 92.550667 2396.320068 94.801208 1344.530029 98.134117 1664.339966 100.008667 1516.719971 102.091476 1613.660034 129.102341 11234.360352 155.006546 5501.459961 178.077637 6106.279785 179.085388 15966.879883 183.061737 1529.829956 184.068817 6710.910156 197.075897 3469.429932 199.091522 60285.371094 210.377457 1465.869995 212.064697 5891.560059 212.200241 5979.089844 238.16185 1401.5 244.113022 14016.030273 257.123199 2368.070068 257.257507 2422.969971 267.180847 1481.670044 269.281128 1334.780029 310.159973 21391.619141 328.169525 6463.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016271448 PEPMASS=312.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_piperidine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCCCC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO/c1-15(20(23)22-12-6-3-7-13-22)17-10-11-18(19(21)14-17)16-8-4-2-5-9-16/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3 INCHIAUX=XPGZWTMXWVCPDY-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271448 SCANS=283 53.598598 2193.969971 58.357491 2399.110107 69.070686 51194.351562 71.052834 2630.919922 86.097054 103139.382812 92.550194 13700.94043 98.984879 3924.139893 103.054619 6341.609863 112.557022 2404.790039 121.045097 6451.399902 153.069595 3874.199951 159.060257 5635.149902 166.077606 3074.169922 171.060333 6656.77002 177.06955 16160.089844 178.077652 117935.796875 178.093597 4624.390137 179.085449 341855.96875 183.060287 57134.929688 184.068176 131705.71875 196.067795 7806.640137 197.076233 70919.257812 197.095688 11554.349609 198.080109 8356.379883 199.053391 13803.990234 199.091721 2250115.25 199.121536 10738.160156 199.130341 13126.919922 199.163406 3333.320068 207.088654 2607.060059 213.286224 2421.27002 226.102036 3859.050049 227.086029 4958.52002 228.118195 145087.046875 235.87178 2736.149902 244.113037 208763.984375 284.093933 3089.379883 284.171692 9932.650391 308.6203 3154.709961 312.175415 702687.5 312.250366 4745.5 312.336792 36885.871094 312.362671 33919.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016271449 PEPMASS=350.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-aminomethylphenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccccc1O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H20FNO2/c1-15(22(26)24-14-18-9-5-6-10-21(18)25)17-11-12-19(20(23)13-17)16-7-3-2-4-8-16/h2-13,15,25H,14H2,1H3,(H,24,26) INCHIAUX=HZEDJRBUXMNBCF-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271449 SCANS=284 53.027779 1203.410034 58.35305 1395.910034 76.239098 1930.530029 79.054932 13442.179688 86.097237 2497.149902 88.689232 1550.52002 90.977463 2600.580078 92.547371 6337.839844 92.554024 6340.459961 95.049744 13354.169922 105.044998 3341.48999 107.049477 593866.5 108.052567 1963.02002 124.075844 11414.660156 127.035538 2120.360107 129.102402 2035.699951 142.699692 1678.77002 148.075806 4610.669922 148.549576 1453.199951 177.071014 1713.73999 178.077835 4986.120117 179.085648 10573.360352 183.06012 1962.560059 184.068588 3205.060059 197.076309 2520.320068 199.091736 110694.632812 211.091827 4421.379883 228.11853 7661.720215 233.107132 3467.02002 235.70607 1721.290039 256.112823 4637.97998 305.13324 9391.839844 322.191864 5009.180176 349.3573 1804.839966 350.109497 1588.319946 350.154938 161982.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016271450 PEPMASS=328.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_(1R,2R)-2-Aminocyclopentanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H]1CCC[C@H]1O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-13(20(24)22-18-8-5-9-19(18)23)15-10-11-16(17(21)12-15)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,23H,5,8-9H2,1H3,(H,22,24)/t13?,18-,19-/m1/s1 INCHIAUX=PGSHOXQPNAGCHG-GFWLXOEUSA-N PUBMED=AP_1102.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271450 SCANS=285 50.969711 976.409973 56.386879 1204.369995 57.178741 1353.630005 62.725658 1177.290039 67.054863 2598.649902 78.660149 1288.98999 84.081383 49562.628906 86.096611 1987.199951 86.720886 1285.209961 91.6577 1498.569946 92.550667 2396.320068 94.801208 1344.530029 98.134117 1664.339966 100.008667 1516.719971 102.091476 1613.660034 129.102341 11234.360352 155.006546 5501.459961 178.077637 6106.279785 179.085388 15966.879883 183.061737 1529.829956 184.068817 6710.910156 197.075897 3469.429932 199.091522 60285.371094 210.377457 1465.869995 212.064697 5891.560059 212.200241 5979.089844 238.16185 1401.5 244.113022 14016.030273 257.123199 2368.070068 257.257507 2422.969971 267.180847 1481.670044 269.281128 1334.780029 310.159973 21391.619141 328.169525 6463.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016271451 PEPMASS=494.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C33H48FNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-35-33(36)28(2)30-24-25-31(32(34)27-30)29-22-19-18-20-23-29/h10-11,18-20,22-25,27-28H,3-9,12-17,21,26H2,1-2H3,(H,35,36)/b11-10- INCHIAUX=LQMPEUNDHGDDQW-KHPPLWFESA-N PUBMED=AP_1102.mzML:scan:3342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271451 SCANS=286 52.23164 1919.300049 53.213692 1987.430054 54.927929 4220.040039 54.930759 51607.96875 55.055092 55584.0 56.263321 2011.02002 57.070759 29328.380859 67.073578 2560.280029 69.070633 75946.789062 71.086258 25985.330078 77.039261 3715.290039 78.471283 2358.0 81.070396 3177.149902 83.081444 4043.409912 83.086121 67207.453125 85.10173 15657.19043 86.920891 2237.540039 92.551659 15063.660156 97.09568 3687.860107 97.101631 69745.773438 100.112633 4988.180176 103.05452 11222.900391 107.321358 2355.379883 111.110184 3551.75 111.117126 28706.529297 114.127563 7290.72998 116.911346 2257.830078 121.044807 16917.279297 125.132332 4817.419922 128.143082 10166.080078 142.158722 11380.19043 151.243698 2301.699951 152.062378 7652.839844 153.069473 19274.589844 156.174469 17305.359375 159.060043 10249.879883 165.069977 6927.779785 166.077454 9368.019531 170.190125 16714.060547 171.060608 12943.889648 173.075836 6992.350098 176.06073 2520.310059 177.069885 34422.121094 178.077438 258866.921875 179.085297 647594.0 183.060181 103108.710938 184.068069 261293.046875 184.085403 4202.850098 184.190979 2810.360107 184.205582 15688.05957 185.074799 5502.069824 195.080231 5708.580078 196.068512 10504.349609 197.076233 132666.578125 197.095169 18684.349609 198.082672 4987.580078 198.221222 17308.609375 199.05307 17568.019531 199.091583 3240496.0 199.130341 21710.210938 199.161667 3863.590088 205.075378 3164.560059 207.091751 6786.109863 212.236847 12967.169922 226.101257 3583.48999 226.251709 5649.319824 228.118118 124434.648438 244.1129 51338.0 256.111664 6815.640137 266.28363 12891.080078 268.240234 5660.580078 268.299469 1027169.5 284.144653 6396.200195 340.207001 7813.890137 354.222595 9275.679688 359.351349 3482.689941 368.238373 10999.330078 382.254303 11384.5 396.268402 16402.560547 410.285248 13705.980469 424.299835 13362.040039 438.315399 11944.150391 451.254761 3780.159912 452.330902 8795.129883 494.37854 931373.875 494.56958 4418.439941 499.873413 2942.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016271452 PEPMASS=326.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3,5-Diamino-1,2,4-triazole (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1nc(N)n[nH]1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H16FN5O/c1-10(15(24)20-17-21-16(19)22-23-17)12-7-8-13(14(18)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H4,19,20,21,22,23,24) INCHIAUX=KLFGNDBHTWJFJS-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271452 SCANS=287 50.624439 1150.959961 52.516281 1261.069946 53.29591 1145.780029 64.586746 1421.819946 73.211548 1029.859985 77.855797 1197.030029 81.304169 1438.47998 86.097191 1956.869995 92.550636 2356.699951 99.12455 1302.880005 100.055382 2090.820068 100.062187 123037.25 100.067711 1792.349976 129.10228 22714.339844 139.957672 1400.22998 153.010117 19568.759766 153.034897 4462.649902 155.066772 1314.130005 170.134613 1425.349976 178.078293 2162.810059 179.085907 3193.439941 184.068207 2439.719971 197.075745 2934.290039 199.091263 10096.490234 210.067734 25080.439453 210.091721 5215.589844 255.125717 11879.990234 255.149429 2612.560059 326.164032 2110.209961 345.145599 1682.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016271453 PEPMASS=351.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-amino-2-methoxypyridine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ncccc1NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H19FN2O2/c1-14(20(25)24-19-9-6-12-23-21(19)26-2)16-10-11-17(18(22)13-16)15-7-4-3-5-8-15/h3-14H,1-2H3,(H,24,25) INCHIAUX=BABRYXDSJLFWJZ-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271453 SCANS=288 80.049858 1499.349976 80.329773 1383.25 92.049919 18033.080078 92.551003 5668.540039 93.057831 10483.360352 94.065453 3923.02002 107.060547 7853.950195 109.076263 3414.76001 110.059738 1780.810059 119.060173 2528.370117 135.055222 1953.150024 137.070099 1866.390015 141.138138 5423.0 174.511444 1620.369995 177.069885 3165.26001 196.067596 3156.610107 197.07576 44495.46875 240.081146 6190.899902 241.088989 2303.73999 279.107147 1859.920044 288.118042 5415.799805 300.104645 3027.590088 304.836426 1572.089966 305.145416 8805.570312 306.097351 1747.949951 315.128418 3423.100098 317.124756 1613.609985 333.098663 2830.840088 333.139069 75604.84375 345.474548 1725.550049 351.104309 3251.030029 351.149384 126748.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016271454 PEPMASS=350.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_o-Anisidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H20FNO2/c1-15(22(25)24-20-10-6-7-11-21(20)26-2)17-12-13-18(19(23)14-17)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,24,25) INCHIAUX=DHSPAACKFVGQFF-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271454 SCANS=289 53.027779 1203.410034 58.35305 1395.910034 76.239098 1930.530029 79.054932 13442.179688 86.097237 2497.149902 88.689232 1550.52002 90.977463 2600.580078 92.547371 6337.839844 92.554024 6340.459961 95.049744 13354.169922 105.044998 3341.48999 107.049477 593866.5 108.052567 1963.02002 124.075844 11414.660156 127.035538 2120.360107 129.102402 2035.699951 142.699692 1678.77002 148.075806 4610.669922 148.549576 1453.199951 177.071014 1713.73999 178.077835 4986.120117 179.085648 10573.360352 183.06012 1962.560059 184.068588 3205.060059 197.076309 2520.320068 199.091736 110694.632812 211.091827 4421.379883 228.11853 7661.720215 233.107132 3467.02002 235.70607 1721.290039 256.112823 4637.97998 305.13324 9391.839844 322.191864 5009.180176 349.3573 1804.839966 350.109497 1588.319946 350.154938 161982.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016271455 PEPMASS=336.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-aminomethylpyrazine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cnccn1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H18FN3O/c1-14(20(25)24-13-17-12-22-9-10-23-17)16-7-8-18(19(21)11-16)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,24,25) INCHIAUX=LHJFERSWJHEAHX-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271455 SCANS=290 53.670158 1415.52002 54.755531 1501.170044 58.065979 2152.429932 58.213329 1381.680054 66.389099 1344.959961 69.045326 3971.830078 81.04525 5707.930176 83.060966 16182.799805 86.097054 4304.930176 88.757393 1629.699951 90.977158 3646.129883 92.552383 5423.279785 93.045143 4824.910156 103.054947 1921.959961 108.056068 7049.77002 109.063782 177548.515625 110.055901 2536.850098 110.071602 377184.5 111.05558 47620.058594 121.045052 2584.439941 123.024071 2842.48999 124.47361 1648.920044 135.116608 1923.329956 136.050552 1697.380005 137.058167 3757.300049 138.065872 7311.77002 141.027161 1767.72998 152.193741 1759.199951 153.06955 2652.679932 156.149933 2064.340088 159.060791 2558.070068 165.069901 2287.120117 167.598938 1937.689941 171.06073 3596.540039 177.070053 8955.209961 178.06575 1277.819946 178.077621 67066.726562 179.072937 1918.140015 179.085388 146680.78125 181.108765 1848.160034 183.06044 27156.779297 184.051651 2817.040039 184.0681 59162.609375 196.06987 2452.27002 197.076157 28030.480469 197.094284 4035.780029 199.053986 3844.149902 199.091705 669217.125 252.21608 1944.530029 259.691681 1835.619995 260.611725 2012.819946 275.126892 1888.290039 291.128021 5240.890137 302.109558 2235.850098 303.115265 8701.610352 313.249359 2794.5 313.649536 14531.740234 318.139771 33532.621094 334.224152 1719.73999 336.150146 268695.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016271456 PEPMASS=168.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-(4-chlorophenyl)cyclopropanamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1(CC1)c2ccc(Cl)cc2 INCHI=InChI=1S/C9H10ClN/c10-8-3-1-7(2-4-8)9(11)5-6-9/h1-4H,5-6,11H2 INCHIAUX=MUJWLBCYTZYEQA-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271456 SCANS=291 51.023899 2282.25 55.916672 2016.76001 56.050282 5109.609863 58.065689 3179.030029 58.298111 2246.25 58.6991 2031.969971 58.973099 2257.02002 63.023991 3430.810059 84.160187 2124.959961 84.960449 17393.599609 85.963547 5301.419922 86.097023 4185.629883 89.039162 4414.160156 91.054764 11698.280273 92.552483 4450.689941 93.59964 2538.25 102.816223 2434.590088 102.970589 7888.310059 115.03788 6596.200195 115.054527 1098713.125 115.067436 4528.720215 115.071457 7699.140137 116.035591 3397.449951 116.045197 12526.230469 116.048866 8241.429688 116.062317 1755587.25 116.079193 11818.339844 116.084084 4273.27002 116.191528 2899.209961 117.057404 12316.0 118.065308 2559.090088 120.980743 6351.950195 123.024849 13208.55957 125.015587 13749.110352 130.981644 3823.889893 132.080917 34581.851562 133.06485 173204.40625 133.088501 72005.109375 134.084045 2712.780029 138.188583 2691.139893 141.065964 9871.349609 143.060349 133360.5 144.998795 4830.27002 147.133606 6948.830078 149.015182 35662.199219 150.977371 3415.679932 150.991455 4043.120117 151.0056 22145.080078 151.010696 18903.849609 151.030914 3172686.75 151.050934 14141.650391 151.05629 23172.740234 151.07782 4798.060059 153.034027 20058.029297 168.057404 585713.125 168.08107 13635.169922 168.112701 4494.180176 168.148788 3834.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016271457 PEPMASS=228.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-bromo-4-aminothieno[3,2-C]pyridine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1nccc2scc(Br)c12 INCHI=InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) INCHIAUX=NRVPVUKWJYSNTO-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271457 SCANS=292 57.23473 123253.953125 63.505871 13437.349609 74.814873 13294.889648 92.548424 32264.109375 92.553726 18478.300781 96.003563 25216.240234 105.045113 26083.730469 122.006012 37897.601562 123.013748 542097.375 125.517647 19221.550781 126.024857 186880.765625 132.997849 478026.46875 133.870087 15390.910156 149.0168 23912.369141 150.000244 33361.601562 150.005249 34229.289062 150.024506 6831194.5 150.056412 23204.890625 151.009338 30112.099609 153.011353 26066.150391 154.987946 16158.709961 165.010422 86913.0 166.01886 20234.269531 201.931885 22314.439453 211.89946 39538.769531 211.916107 2236688.0 211.981323 41092.839844 227.933838 21956.449219 228.842117 64685.730469 228.868454 93318.4375 228.881805 149364.78125 228.89537 489589.375 228.906143 381517.0625 228.942749 68165512.0 228.980453 347956.1875 228.990463 378154.5 229.00415 186870.578125 229.031204 86970.953125 229.879684 51389.730469 229.926697 5249323.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271458 PEPMASS=262.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,4,6-tri-tert-butylaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 INCHIAUX=REJGDSCBQPJPQT-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3161 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271458 SCANS=293 57.070759 6150118.0 57.073421 278125.5625 57.669849 106836.46875 60.27005 87457.21875 62.228039 105937.617188 65.561493 483005.875 82.656052 102339.148438 92.551918 667341.25 105.069901 115882.671875 119.08548 145841.25 131.08548 115618.023438 133.100845 330900.5625 134.09639 699616.625 147.116501 1115320.375 161.132324 397786.96875 173.131897 193954.90625 174.12706 410655.96875 177.003998 149849.609375 178.251724 117859.796875 187.147995 196793.25 189.163559 370862.84375 190.15892 1459575.5 203.179306 10994796.0 203.194733 141070.421875 205.180206 187535.578125 206.189758 513437.0625 212.435242 116836.226562 216.17305 572457.0 217.195526 576701.75 218.189957 143986.734375 230.19017 1358280.25 231.198639 204515.21875 232.205902 618000.125 246.221298 24963860.0 247.22467 5718195.5 247.245926 103084.710938 258.288239 136556.703125 262.177673 496587.59375 262.194366 1583005.375 262.206177 1172157.375 262.252594 234785968.0 262.298431 1374173.25 262.310272 1584359.125 262.327087 598520.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271459 PEPMASS=163.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-amino-2-(trifluoromethyl)pyridine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(nc1)C(F)(F)F INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2 INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:853 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271459 SCANS=294 50.709709 1768.420044 52.019321 3787.080078 59.3428 1782.0 61.576431 1752.709961 66.035057 16508.529297 67.042999 2626.840088 75.004967 4596.899902 79.940262 2093.48999 89.02018 2551.330078 92.167999 2095.76001 92.551971 4730.75 92.962044 2125.75 93.044823 24423.570312 94.053146 2841.370117 103.022682 2725.780029 111.055542 130958.796875 116.030724 25800.199219 123.035347 45230.769531 140.029724 5515.839844 140.062195 2222.189941 141.046204 4227.140137 142.972168 3597.879883 142.986206 3562.75 142.988358 3770.26001 142.998489 9879.450195 143.004669 13626.509766 143.011215 21354.390625 143.01799 59903.511719 143.022766 49041.179688 143.041428 9547463.0 143.059937 57833.558594 143.064682 71450.59375 143.071487 22885.259766 143.077942 10831.719727 143.08699 7171.839844 143.090622 11725.339844 143.097 3391.23999 143.104553 3614.199951 161.052032 10527.639648 162.039032 2613.550049 162.980225 2788.840088 162.995239 8143.399902 163.002762 12412.849609 163.010895 19083.099609 163.018845 53754.269531 163.025421 32270.589844 163.047531 8314576.5 163.070084 57597.570312 163.075729 65028.25 163.084396 23288.75 163.101547 4681.850098 163.106979 7885.350098 168.092728 3132.01001 180.765457 2367.25 184.067902 16310.860352 END IONS BEGIN IONS TITLE=CCMSLIB00016271460 PEPMASS=190.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CNCc1ccc(cc1)C(F)(F)F INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3 INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271460 SCANS=295 58.065922 2270.370117 60.474201 1728.339966 86.096893 2283.77002 92.050011 1927.25 92.548866 4356.459961 92.554337 2650.340088 109.04512 64936.128906 109.052742 2286.590088 120.044487 3904.97998 121.966316 4583.870117 129.102097 2212.850098 134.060104 13527.919922 139.03511 11912.669922 145.079407 5017.189941 145.096741 2593.060059 147.031052 15367.839844 158.990707 3832.040039 159.006027 5176.529785 159.01416 16542.859375 159.019653 12288.080078 159.041519 2442238.5 159.06337 15247.959961 159.068832 20674.060547 159.076279 6583.299805 159.098969 2664.449951 160.038849 3734.659912 162.040619 3022.709961 162.054703 81565.929688 171.611298 1908.170044 172.14212 3522.050049 182.970612 2110.889893 190.04985 130382.257812 190.083649 557273.8125 190.11937 4462.580078 190.158539 3497.580078 196.112213 2865.76001 200.068176 50465.769531 209.174805 2162.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016271461 PEPMASS=196.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-chloro-3-(trifluoromethyl)aniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(Cl)c(c1)C(F)(F)F INCHI=InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2 INCHIAUX=ASPDJZINBYYZRU-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271461 SCANS=296 72.937912 1223.890015 90.820053 1132.5 92.551208 2651.629883 103.956009 1411.550049 113.963753 1782.880005 119.950661 1885.5 121.96627 1396.839966 123.02462 1305.310059 127.01844 12390.099609 131.974396 4685.060059 141.038635 2572.469971 143.97467 1718.660034 144.982544 2767.959961 149.961472 3047.320068 154.98996 1823.040039 160.036591 1428.280029 161.030502 1231.829956 161.044556 87149.203125 161.064606 1492.099976 167.972214 4658.410156 172.977783 4530.339844 176.007507 7104.959961 178.986725 4536.27002 190.98848 3015.51001 196.013535 209335.8125 196.073883 1320.890015 196.168732 2315.070068 214.022842 1776.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016271462 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271462 SCANS=297 53.00296 1910.02002 55.055111 2154.389893 55.134129 1301.079956 57.067959 2448.100098 57.070721 45004.691406 65.039543 4131.77002 66.047089 1411.02002 70.065826 1515.609985 77.039452 2745.120117 84.833633 1388.51001 88.07634 2290.600098 89.039177 1436.319946 90.047241 5859.620117 90.261192 1352.209961 91.054718 149498.421875 91.062988 2296.459961 92.550056 3446.120117 93.057663 19633.169922 94.05352 3441.959961 94.056053 2690.699951 94.065582 612104.5 95.049728 12615.480469 105.045433 2844.48999 105.070343 16563.220703 106.06546 24684.460938 107.073227 69726.953125 107.084221 1830.660034 108.080544 2107.120117 132.101624 3845.050049 133.065201 7542.370117 149.120438 2521.370117 150.094757 7281.359863 150.102356 35111.429688 150.107986 20084.140625 150.127609 4379153.5 150.147476 22627.539062 150.152817 25268.359375 150.160156 11187.139648 150.17482 3562.350098 150.180191 2742.620117 151.110977 13086.769531 161.107086 14766.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271463 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271463 SCANS=298 55.055161 3179.969971 59.967621 1159.619995 61.622379 1037.780029 61.96035 1096.430054 87.484268 1396.030029 88.075752 2328.040039 91.050117 2090.600098 91.054771 106742.390625 92.549187 3231.409912 92.554489 1467.050049 93.057869 14604.070312 94.065697 10044.030273 95.707314 1425.150024 99.186073 1291.73999 105.070236 14164.650391 106.057961 2904.530029 106.065437 146088.828125 109.62645 1350.98999 115.054832 1953.219971 117.070023 5361.339844 119.072952 9017.580078 120.081108 4631.799805 132.081055 1654.859985 132.102066 7179.959961 133.064896 2079.379883 134.069107 2494.060059 134.075302 3479.0 134.096405 678203.8125 135.100113 1427.640015 150.078201 4278.720215 150.09491 4321.879883 150.102127 10527.30957 150.127655 1768704.75 150.152405 12984.459961 150.166641 2882.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016271464 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271464 SCANS=299 57.068352 1781.609985 57.070721 106057.390625 67.750381 2104.48999 71.783943 1964.869995 74.097343 2616.070068 77.039436 4075.149902 79.055069 3322.419922 88.076469 2448.199951 89.039589 2093.879883 90.046791 2674.310059 91.05471 43712.300781 92.549782 10473.19043 93.057938 6978.910156 93.070343 4570.859863 94.06102 8156.180176 94.065613 415370.0 95.049622 9380.429688 103.054153 2976.97998 105.045349 5219.180176 105.070229 64458.46875 107.085777 4443.75 115.054512 7385.660156 115.327507 2196.72998 117.057129 2585.149902 117.07019 12446.75 118.065407 34469.941406 118.07769 45930.980469 128.118439 4811.060059 131.08522 10455.160156 132.101807 6013.839844 133.064758 7028.359863 133.101044 4097.890137 134.096603 26889.580078 135.104218 202278.765625 142.134827 3386.550049 149.120682 2691.389893 150.06749 64657.320312 150.088181 10079.509766 150.095108 15522.44043 150.102371 48252.941406 150.108063 33324.289062 150.127655 6948329.0 150.147537 33761.398438 150.153137 36145.699219 150.160385 20628.160156 150.175064 7309.560059 150.187439 3566.939941 151.111099 10823.160156 161.107544 12535.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016271465 PEPMASS=150.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@H]1[C@@H](O)Cc2ccccc12 INCHI=InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1 INCHIAUX=LOPKSXMQWBYUOI-DTWKUNHWSA-N PUBMED=AP_1102.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271465 SCANS=300 51.02412 1411.949951 55.01873 15037.620117 58.0658 3168.169922 65.039459 1569.349976 69.113342 1288.949951 77.039383 3196.97998 79.054893 18881.009766 84.0811 2188.110107 86.097 12777.110352 91.054787 49215.859375 91.06028 3015.080078 92.551102 3108.959961 95.049637 6665.779785 103.054527 23537.939453 103.123192 1486.439941 105.045959 1808.849976 105.070251 250467.671875 107.08596 1430.699951 107.108208 1457.939941 109.076141 2261.320068 114.010406 1466.660034 115.054466 77242.242188 118.343086 1493.410034 122.01931 4407.919922 123.09227 2173.98999 124.330673 1787.709961 127.035454 26635.810547 127.556847 1847.930054 128.118179 13818.30957 133.020508 2781.389893 133.031845 3165.820068 133.043747 15491.879883 133.048599 11411.730469 133.064804 2327531.5 133.081512 12613.540039 133.0858 15153.320312 133.091949 5493.5 133.103317 2106.23999 142.005447 2294.02002 144.020905 6476.77002 150.014038 3694.51001 150.091324 20906.460938 150.102722 17165.630859 150.112717 2263.419922 150.126846 8052.069824 151.075256 94231.648438 151.264694 1547.390015 168.008865 1626.349976 169.016235 1327.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016271466 PEPMASS=260.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=primaquine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271466 SCANS=301 55.77581 1090.089966 56.94952 1026.26001 69.07077 12213.339844 81.722717 1134.839966 86.097023 126434.976562 86.104637 2377.699951 92.049828 1994.589966 92.55072 3642.350098 105.044533 1563.469971 119.060127 1554.27002 120.029678 1949.72998 127.122658 1739.829956 128.125977 3715.909912 129.10228 10063.879883 130.105438 6070.859863 131.08548 5238.0 132.068222 2041.0 132.088654 9976.269531 143.045959 1317.579956 145.07579 5397.720215 152.142746 2044.859985 160.062424 2913.01001 170.164978 2213.570068 174.078613 2437.25 175.070679 1532.630005 175.086502 80970.4375 175.098969 1051.719971 175.10231 2247.469971 186.968796 1617.800049 187.086563 10221.650391 214.963715 2620.949951 241.133606 9863.419922 243.123718 1529.47998 243.148849 42372.699219 260.179993 23339.900391 260.211731 39220.691406 260.239868 1905.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016271467 PEPMASS=260.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=primaquine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271467 SCANS=302 50.149578 1415.01001 50.527 971.859985 50.978081 1094.77002 53.342758 1256.569946 58.06332 1974.099976 58.065979 24977.75 59.517818 1275.959961 63.72691 1167.930054 63.914558 1365.560059 84.045067 5175.080078 84.081421 5584.759766 86.097 190157.28125 87.037071 1363.410034 92.552307 2206.169922 94.891373 1323.540039 99.055542 2053.030029 103.123512 2014.859985 104.025078 1423.849976 115.054428 34294.28125 115.062172 2151.469971 117.057373 2612.01001 117.070023 5879.330078 118.758972 1330.400024 123.091591 1461.069946 125.141144 1351.949951 128.118027 2573.280029 129.102264 25839.560547 131.0728 3403.27002 132.080765 31809.369141 133.065063 6255.149902 143.137177 2545.540039 144.080627 9347.070312 146.997223 3472.080078 158.06012 6299.490234 160.075958 7239.529785 160.9767 3286.709961 170.096146 2569.23999 172.111923 9756.330078 178.987198 3674.629883 193.965912 1482.359985 215.061768 2005.52002 215.117722 419017.375 218.982254 3228.050049 245.115555 27926.269531 246.049545 1433.73999 260.11615 1782.680054 260.139923 29510.060547 260.175446 320752.125 260.232513 2582.290039 260.27066 2291.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016271468 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methoxy-4-nitroaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(ccc1N)[N+]([O-])=O INCHI=InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3 INCHIAUX=GVBHRNIWBGTNQA-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271468 SCANS=303 54.40583 1044.23999 67.054977 1297.530029 68.050133 2270.120117 71.04995 1309.47998 80.05011 1620.430054 83.037064 1761.390015 88.345299 1195.839966 91.042213 28810.25 91.047783 1461.199951 92.04985 3625.610107 92.547974 1899.880005 92.553223 2806.080078 93.05777 3686.27002 94.065643 6497.910156 95.013496 1100.599976 95.049637 7404.549805 96.044731 2920.080078 99.04467 1942.709961 100.024559 4816.879883 105.003563 3690.719971 105.044907 1335.800049 107.037064 7717.669922 108.044746 11869.740234 109.06517 1792.0 110.024292 1705.02002 111.031776 37131.96875 118.035141 8551.580078 122.023308 1753.709961 122.06012 51339.269531 122.976761 2516.679932 123.014053 2476.75 123.067947 81481.8125 123.077164 2919.370117 123.081268 1882.219971 124.039429 27997.900391 124.112183 3675.060059 125.046989 4966.640137 125.107246 2348.419922 126.055054 1982.439941 128.019241 14796.129883 136.045578 10498.080078 138.054855 4103.72998 139.062119 1910.530029 140.070465 18160.699219 140.986496 1500.819946 146.029678 17165.269531 151.035736 2205.389893 152.057922 623405.0 152.083054 4847.930176 154.037186 104528.28125 154.047272 1154.569946 155.057526 234204.453125 164.039932 5584.740234 169.060638 474357.84375 169.071838 8630.820312 169.132919 2640.52002 169.16954 1860.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016271469 PEPMASS=336.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tritylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(cc1)C(c2ccccc2)(c3ccccc3)c4ccccc4 INCHI=InChI=1S/C25H21N/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,26H2 INCHIAUX=XYHDHXBLSLSXSR-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271469 SCANS=304 67.351761 19576.289062 76.031677 21488.320312 84.042183 47912.699219 91.054787 145853.109375 92.551086 88843.242188 93.057793 258498.40625 95.819923 23889.369141 106.065399 34957.511719 111.051353 20444.609375 115.05452 89022.140625 119.583107 23671.449219 125.047203 206295.0625 126.105148 19282.080078 130.065857 24611.669922 141.070648 50611.929688 152.061478 32243.509766 153.942596 20033.339844 156.726379 20112.960938 164.062729 43575.191406 165.069824 6598920.5 166.073898 40334.339844 167.085571 60413.75 168.057465 19530.029297 174.12529 23701.75 180.080658 1302160.375 181.083694 110233.0 182.096222 36059.761719 191.085739 29909.369141 202.077728 146519.0625 203.086548 24918.210938 206.099487 22133.080078 215.085526 403563.25 216.093765 52879.808594 221.08638 21157.140625 226.077164 87532.203125 227.084137 135563.4375 228.09314 1081888.75 238.226761 107815.453125 239.085541 114096.273438 240.092331 111429.539062 241.100815 1523859.875 242.108719 2347232.75 242.134552 42029.558594 243.116806 2701764.25 244.109512 24649.009766 258.106079 27354.570312 258.127441 2600702.5 259.131714 819199.625 274.067993 55464.140625 274.09845 1732414.25 284.059021 28024.390625 303.116974 73535.992188 336.067017 53536.320312 336.090851 152930.65625 336.174225 21803524.0 336.25943 131919.140625 336.333954 299374.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016271470 PEPMASS=214.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(C(O)c1ccccc1)c2ccccc2 INCHI=InChI=1S/C14H15NO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14,16H,15H2 INCHIAUX=GEJJWYZZKKKSEV-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271470 SCANS=305 50.01614 3622.969971 51.02404 3829.820068 53.002911 1718.01001 53.039558 4367.290039 55.935219 3121.219971 58.32077 1743.630005 77.038849 14196.55957 86.097168 10117.570312 91.043068 4300.080078 91.054779 795832.5 91.064018 3479.929932 91.066277 4372.149902 92.550797 9904.280273 95.043503 4958.600098 95.049637 110599.117188 103.123253 3810.030029 104.04953 4207.990234 105.010979 3018.5 105.019127 14807.080078 105.022217 11117.139648 105.033867 2011007.625 105.045349 37264.449219 105.048317 10366.610352 105.064789 3385.48999 105.935059 4906.560059 107.049454 50012.449219 108.053047 3158.219971 110.38295 2177.209961 113.963982 4303.220215 118.065308 19435.699219 119.049332 86558.71875 122.06102 2326.600098 123.945671 14517.950195 125.961517 3698.149902 127.035606 11893.75 128.118362 6285.540039 128.950638 23520.130859 130.966232 2334.949951 131.974426 5338.160156 140.999985 6111.100098 146.961243 43623.199219 149.941071 3750.959961 149.96077 7102.379883 156.149582 2876.360107 157.072632 4196.890137 158.027008 3481.439941 167.971771 9070.709961 169.097961 2283.100098 169.978256 2343.389893 172.977005 6495.049805 173.176132 4351.350098 176.671524 2028.099976 177.069839 2355.429932 177.102356 7501.589844 178.077637 84167.796875 178.093353 3030.439941 179.085464 113208.703125 182.080811 6858.060059 185.103577 3082.399902 186.106628 8961.629883 190.987473 2387.169922 196.11203 252741.828125 197.05867 11037.669922 197.096054 1465547.25 197.125107 4937.379883 197.133636 9222.299805 197.145111 3760.159912 214.085495 5165.040039 214.115555 10276.240234 214.137344 16750.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016271471 PEPMASS=268.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC\C=C/CCCCCCCCN INCHI=InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9- INCHIAUX=QGLWBTPVKHMVHM-KTKRTIGZSA-N PUBMED=AP_1102.mzML:scan:2975 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271471 SCANS=306 55.055119 2004818.625 57.07077 824679.375 67.074303 96698.4375 69.070633 3234929.5 69.07444 139287.109375 71.083038 53328.890625 71.086273 593201.5625 76.778732 55337.328125 79.957413 49120.339844 81.070129 61171.679688 83.086098 3314181.0 85.101547 279664.6875 85.856583 56822.980469 87.647324 55173.289062 92.551323 224511.703125 97.101593 2705117.0 111.117157 804408.875 125.132362 124588.523438 129.102127 83040.25 153.79393 63666.398438 171.210419 72626.6875 268.240173 142814.96875 268.29953 25162494.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271472 PEPMASS=228.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-aminopentadecane (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCN INCHI=InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3 INCHIAUX=JPZYXGPCHFZBHO-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271472 SCANS=307 56.35743 23512.820312 56.71101 22560.509766 56.846008 24829.189453 57.070759 1174577.5 71.086304 1008710.1875 85.101807 709628.6875 92.549744 228715.59375 94.205063 29794.150391 99.021233 29208.199219 99.117157 30501.650391 119.975754 39274.03125 123.463402 33589.558594 130.226105 25938.820312 169.181183 28761.050781 210.206116 35387.160156 228.268478 7251139.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271473 PEPMASS=159.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Methyl 2-aminothiazole-5-carboxylate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C1=CN=C(N)S1)OC INCHI=InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7) INCHIAUX=UJNNCGWBDJHCEM-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271473 SCANS=308 56.050339 50181.449219 57.045441 7827.899902 57.988071 16964.730469 58.995739 11975.980469 59.013779 20045.869141 59.991051 99983.84375 63.89608 8178.930176 68.013847 748110.125 68.01712 12895.700195 68.019302 16261.519531 71.060806 27219.130859 72.998993 23246.830078 73.011368 137395.109375 73.623642 9810.959961 74.006607 117886.117188 86.096901 30330.400391 88.021942 43186.980469 88.039711 19959.150391 89.006264 12505.610352 92.548576 42697.5 99.001343 55255.550781 100.009323 515911.65625 100.039558 121019.320312 101.017273 18654.480469 115.032784 67964.09375 115.050713 9577.05957 117.000717 32144.970703 126.996117 250326.9375 128.117584 11377.929688 143.998627 18898.060547 145.006592 287110.15625 146.961136 15020.900391 152.216873 10683.950195 153.956085 13218.849609 158.962708 23275.740234 158.978607 27402.619141 158.987259 48048.03125 158.994751 149865.984375 159.000351 114744.898438 159.022171 20194210.0 159.044022 110845.421875 159.049561 141008.484375 159.057327 53068.589844 159.074051 28980.630859 159.100647 15076.169922 159.112305 15291.5 162.051941 11073.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016271474 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271474 SCANS=309 53.00296 1910.02002 55.055111 2154.389893 55.134129 1301.079956 57.067959 2448.100098 57.070721 45004.691406 65.039543 4131.77002 66.047089 1411.02002 70.065826 1515.609985 77.039452 2745.120117 84.833633 1388.51001 88.07634 2290.600098 89.039177 1436.319946 90.047241 5859.620117 90.261192 1352.209961 91.054718 149498.421875 91.062988 2296.459961 92.550056 3446.120117 93.057663 19633.169922 94.05352 3441.959961 94.056053 2690.699951 94.065582 612104.5 95.049728 12615.480469 105.045433 2844.48999 105.070343 16563.220703 106.06546 24684.460938 107.073227 69726.953125 107.084221 1830.660034 108.080544 2107.120117 132.101624 3845.050049 133.065201 7542.370117 149.120438 2521.370117 150.094757 7281.359863 150.102356 35111.429688 150.107986 20084.140625 150.127609 4379153.5 150.147476 22627.539062 150.152817 25268.359375 150.160156 11187.139648 150.17482 3562.350098 150.180191 2742.620117 151.110977 13086.769531 161.107086 14766.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271475 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271475 SCANS=310 55.055161 3179.969971 59.967621 1159.619995 61.622379 1037.780029 61.96035 1096.430054 87.484268 1396.030029 88.075752 2328.040039 91.050117 2090.600098 91.054771 106742.390625 92.549187 3231.409912 92.554489 1467.050049 93.057869 14604.070312 94.065697 10044.030273 95.707314 1425.150024 99.186073 1291.73999 105.070236 14164.650391 106.057961 2904.530029 106.065437 146088.828125 109.62645 1350.98999 115.054832 1953.219971 117.070023 5361.339844 119.072952 9017.580078 120.081108 4631.799805 132.081055 1654.859985 132.102066 7179.959961 133.064896 2079.379883 134.069107 2494.060059 134.075302 3479.0 134.096405 678203.8125 135.100113 1427.640015 150.078201 4278.720215 150.09491 4321.879883 150.102127 10527.30957 150.127655 1768704.75 150.152405 12984.459961 150.166641 2882.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016271476 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271476 SCANS=311 57.068352 1781.609985 57.070721 106057.390625 67.750381 2104.48999 71.783943 1964.869995 74.097343 2616.070068 77.039436 4075.149902 79.055069 3322.419922 88.076469 2448.199951 89.039589 2093.879883 90.046791 2674.310059 91.05471 43712.300781 92.549782 10473.19043 93.057938 6978.910156 93.070343 4570.859863 94.06102 8156.180176 94.065613 415370.0 95.049622 9380.429688 103.054153 2976.97998 105.045349 5219.180176 105.070229 64458.46875 107.085777 4443.75 115.054512 7385.660156 115.327507 2196.72998 117.057129 2585.149902 117.07019 12446.75 118.065407 34469.941406 118.07769 45930.980469 128.118439 4811.060059 131.08522 10455.160156 132.101807 6013.839844 133.064758 7028.359863 133.101044 4097.890137 134.096603 26889.580078 135.104218 202278.765625 142.134827 3386.550049 149.120682 2691.389893 150.06749 64657.320312 150.088181 10079.509766 150.095108 15522.44043 150.102371 48252.941406 150.108063 33324.289062 150.127655 6948329.0 150.147537 33761.398438 150.153137 36145.699219 150.160385 20628.160156 150.175064 7309.560059 150.187439 3566.939941 151.111099 10823.160156 161.107544 12535.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016271477 PEPMASS=164.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-Pentylaniline (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(CCCCC)C=C1 INCHI=InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 INCHIAUX=DGFTWBUZRHAHTH-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271477 SCANS=312 55.055012 3495.47998 55.072029 1403.97998 60.533199 1171.72998 65.03949 2194.580078 70.471199 1357.800049 70.902451 1258.73999 71.086227 4444.72998 76.025719 1465.48999 77.039047 2125.840088 79.054893 1974.880005 82.904419 1600.300049 89.039833 1678.5 90.046982 3310.47998 91.054733 129404.757812 92.050423 2140.790039 92.550102 4642.0 92.555473 1638.869995 93.0578 12423.849609 94.065613 370326.6875 95.04966 9628.629883 100.02446 3806.320068 103.054787 3278.340088 104.062523 1969.579956 105.07019 16650.060547 106.065376 25267.259766 107.073288 59939.539062 108.081306 1583.599976 118.035057 6282.560059 120.081169 2300.120117 123.055847 1574.0 144.044617 3588.570068 163.134842 3083.76001 164.049957 1628.180054 164.082962 3933.76001 164.106323 10856.25 164.114258 24447.619141 164.120331 11501.580078 164.143311 3746086.0 164.165848 29436.890625 164.171631 28490.199219 164.180496 9225.75 164.187866 4641.160156 164.195862 3611.209961 175.123352 4565.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016271478 PEPMASS=195.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetraethylene glycol (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OCCOCCOCCOCCO INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271478 SCANS=313 63.044868 9420.780273 71.178337 9174.870117 73.065437 12032.780273 87.044617 26303.25 89.060364 4267151.0 89.069237 36447.261719 89.071503 26759.269531 89.200073 7736.790039 92.079674 6632.399902 92.550323 18678.820312 92.55571 10619.75 107.070717 404366.03125 123.091942 278689.78125 123.520012 9746.169922 124.095337 44298.710938 130.086472 11202.219727 133.065292 14168.69043 133.076538 27647.939453 133.086075 1679197.875 144.374435 8653.179688 151.096527 281029.125 153.103302 34248.488281 167.217377 7949.100098 177.112183 202122.921875 195.124603 700492.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016271479 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=cinchonine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271479 SCANS=314 53.039532 2613.22998 55.05518 5148.879883 56.050461 2066.659912 58.066059 14207.650391 61.833191 1400.380005 62.402962 1464.650024 62.43269 1628.76001 64.389214 1576.069946 67.042252 2295.76001 67.055038 13453.419922 68.050453 3475.209961 68.705559 1698.170044 70.066017 4863.580078 73.793541 5020.529785 73.797508 2405.290039 79.054977 55186.859375 80.050117 11605.69043 81.05809 5148.72998 81.065697 2524.719971 81.070587 92665.203125 82.065804 18506.460938 84.081482 11742.030273 85.076759 1926.97998 85.529892 1801.910034 86.097107 27016.730469 88.367561 1692.459961 90.97731 25323.949219 91.054939 7384.069824 92.552238 8217.769531 93.07058 7230.189941 94.065819 8589.830078 95.049889 2894.409912 95.073677 3648.22998 95.08606 6928.149902 96.044991 3190.48999 96.081337 10561.110352 105.070099 10357.740234 106.065613 4929.830078 107.060997 5506.310059 107.085968 6795.759766 108.069206 2151.97998 108.08123 20655.689453 109.089783 2138.560059 110.096832 20761.650391 111.091843 3445.610107 115.054367 2817.870117 117.070717 3237.149902 118.064743 2057.159912 118.211777 1833.01001 120.0811 6181.490234 121.088829 3214.360107 122.096771 15099.419922 123.091881 18560.070312 124.03968 2911.689941 124.112213 12444.290039 128.049881 6442.950195 129.1026 7909.220215 130.057739 1123.099976 130.065231 107048.296875 130.075073 3958.830078 132.080917 16190.450195 133.05275 2745.73999 134.096481 31535.269531 135.09436 1708.959961 135.103973 9697.040039 136.112045 17224.929688 137.070877 6805.410156 138.127594 4366.540039 142.056564 1209.319946 142.06517 53444.148438 142.286819 1811.890015 143.072861 30296.589844 144.080933 32507.910156 146.059814 3479.129883 146.096375 3407.560059 154.06517 46826.128906 155.073044 6479.370117 156.044357 7493.620117 156.068024 4015.530029 156.080795 73608.648438 156.149246 9983.120117 158.060303 5930.709961 158.96405 15605.860352 159.06813 9527.759766 159.117157 5329.649902 160.076111 3022.969971 165.102005 3124.290039 166.065323 12063.860352 166.122787 31578.759766 167.072922 26038.140625 167.08606 2533.360107 168.06633 3678.600098 168.080795 88590.429688 169.076111 12708.480469 169.088104 2668.620117 170.060013 3557.540039 170.095734 8693.889648 171.09166 8663.349609 172.075516 16704.789062 177.127167 5448.290039 180.080963 32067.490234 181.075623 10674.219727 181.089157 3383.949951 182.08255 2984.810059 182.097519 10698.120117 183.091034 11906.870117 184.075562 16557.880859 185.107849 2478.879883 192.080734 5489.649902 193.088547 5149.25 194.09668 22568.330078 195.092026 4863.140137 195.112762 9610.30957 196.112503 19042.609375 197.107452 18193.830078 204.081589 6049.410156 204.102264 19527.449219 205.089355 4866.97998 206.09639 15896.599609 207.10524 3106.340088 208.112869 10524.480469 209.107651 7238.109863 210.128265 5565.790039 217.874908 2191.280029 218.095993 7875.819824 219.10434 7497.660156 220.113266 8783.740234 221.106384 13756.389648 222.115601 8584.55957 223.122894 21823.669922 224.143661 7429.560059 231.112778 41811.511719 232.112518 5336.049805 234.127655 33872.171875 235.122742 26020.410156 235.936905 2440.080078 235.956589 143762.546875 236.130615 7647.25 246.127228 6444.120117 248.143936 17408.539062 249.138428 6204.720215 250.181351 2391.469971 252.137543 8997.30957 260.144775 2904.080078 266.15329 3805.25 267.187531 2846.219971 273.158142 3607.459961 275.153442 4560.490234 277.169891 286747.71875 284.175781 5450.120117 286.199158 2361.330078 286.675568 2081.97998 295.091156 6186.350098 295.111938 16146.719727 295.125275 16867.869141 295.180359 2476750.5 295.235657 13133.610352 295.249756 19301.330078 295.688629 12725.219727 302.186096 9828.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016271480 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,4-Dihydroxyacetophenone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C1=CC=C(O)C=C1O)=O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271480 SCANS=315 53.03944 7236.27002 53.74564 2716.51001 65.039436 62940.679688 67.055099 4250.810059 67.594963 3305.800049 69.65715 2965.699951 75.187599 2839.060059 79.018867 3393.669922 79.054962 9811.360352 82.041931 11056.759766 86.859993 3370.070068 87.211052 2924.409912 92.026382 29295.490234 92.547768 10561.530273 92.55439 21847.949219 93.034126 37316.019531 94.042099 9512.19043 95.049744 62761.308594 97.065598 9885.780273 105.045128 14522.019531 107.049553 13115.969727 108.580849 3039.350098 110.036636 252225.015625 111.038544 6427.799805 111.044472 265002.21875 111.055763 4271.970215 114.158699 3071.830078 120.021133 2989.300049 121.039886 12739.969727 124.052322 5032.839844 125.059929 1161502.625 125.078857 8112.720215 126.063133 6730.399902 130.942184 3006.810059 135.044189 37147.730469 135.055405 31944.960938 151.039246 46359.988281 153.014206 4505.689941 153.028946 19656.470703 153.034225 14291.25 153.054672 2619546.25 153.074783 48615.730469 153.080154 10999.080078 153.138809 23419.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016271481 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,4-Dihydroxyacetophenone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C1=CC=C(O)C=C1O)=O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271481 SCANS=316 50.04501 985.26001 52.944 1136.839966 53.777538 1020.330017 58.278961 1095.780029 65.379204 1141.599976 68.997673 1039.589966 70.304192 1027.130005 72.266861 1057.910034 79.054848 2363.870117 88.553322 1272.810059 92.547821 2582.199951 92.554123 8634.070312 95.049683 3204.850098 102.022133 1983.109985 106.858429 1435.099976 107.049583 82882.546875 107.060753 2134.050049 111.044456 10429.349609 124.530739 1300.130005 125.259949 1342.319946 127.994682 1187.439941 130.016861 4251.140137 132.096573 1294.839966 135.044159 215736.65625 136.915253 1283.23999 143.320038 1480.689941 148.026932 2098.98999 151.08812 1341.560059 153.054657 707228.8125 153.080338 4921.490234 153.087601 2142.629883 153.13858 12429.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016271482 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxy-4-methoxybenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=CC1=CC=C(OC)C=C1O INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3 INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271482 SCANS=317 53.03944 7236.27002 53.74564 2716.51001 65.039436 62940.679688 67.055099 4250.810059 67.594963 3305.800049 69.65715 2965.699951 75.187599 2839.060059 79.018867 3393.669922 79.054962 9811.360352 82.041931 11056.759766 86.859993 3370.070068 87.211052 2924.409912 92.026382 29295.490234 92.547768 10561.530273 92.55439 21847.949219 93.034126 37316.019531 94.042099 9512.19043 95.049744 62761.308594 97.065598 9885.780273 105.045128 14522.019531 107.049553 13115.969727 108.580849 3039.350098 110.036636 252225.015625 111.038544 6427.799805 111.044472 265002.21875 111.055763 4271.970215 114.158699 3071.830078 120.021133 2989.300049 121.039886 12739.969727 124.052322 5032.839844 125.059929 1161502.625 125.078857 8112.720215 126.063133 6730.399902 130.942184 3006.810059 135.044189 37147.730469 135.055405 31944.960938 151.039246 46359.988281 153.014206 4505.689941 153.028946 19656.470703 153.034225 14291.25 153.054672 2619546.25 153.074783 48615.730469 153.080154 10999.080078 153.138809 23419.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016271483 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxy-4-methoxybenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=CC1=CC=C(OC)C=C1O INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3 INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271483 SCANS=318 50.04501 985.26001 52.944 1136.839966 53.777538 1020.330017 58.278961 1095.780029 65.379204 1141.599976 68.997673 1039.589966 70.304192 1027.130005 72.266861 1057.910034 79.054848 2363.870117 88.553322 1272.810059 92.547821 2582.199951 92.554123 8634.070312 95.049683 3204.850098 102.022133 1983.109985 106.858429 1435.099976 107.049583 82882.546875 107.060753 2134.050049 111.044456 10429.349609 124.530739 1300.130005 125.259949 1342.319946 127.994682 1187.439941 130.016861 4251.140137 132.096573 1294.839966 135.044159 215736.65625 136.915253 1283.23999 143.320038 1480.689941 148.026932 2098.98999 151.08812 1341.560059 153.054657 707228.8125 153.080338 4921.490234 153.087601 2142.629883 153.13858 12429.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016271484 PEPMASS=294.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-amino-2-methyl-1-propanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)N)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H27NO3/c1-11(2)15(19)14-8-6-13(7-9-14)12(3)16(20)21-10-17(4,5)18/h6-9,11-12,15,19H,10,18H2,1-5H3 INCHIAUX=APOCBVCYHISFQY-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271484 SCANS=319 53.03973 2451.669922 53.465462 1777.359985 55.0532 1698.719971 55.055199 22986.289062 71.049957 19694.390625 72.077522 4630.549805 72.081596 128805.710938 73.06189 3085.459961 73.065643 41940.398438 78.068649 2375.530029 79.054802 5616.350098 90.092003 187463.765625 90.977287 3942.389893 91.054863 15581.650391 92.553062 16331.259766 93.070572 5202.370117 96.06427 2308.060059 105.070358 242844.59375 105.076248 2752.649902 107.04969 12040.870117 107.085831 2446.870117 115.054527 3361.530029 117.070236 52750.949219 118.077789 5099.359863 119.085838 136012.921875 119.092216 2558.22998 119.094597 3532.25 121.064941 5064.169922 129.069855 2564.649902 131.085419 12057.349609 132.080673 2777.889893 133.06459 5945.930176 133.10144 17023.480469 134.062515 3791.52002 134.072769 77091.601562 134.581894 2133.219971 135.080505 16276.80957 139.092911 2270.77002 143.085648 3083.969971 145.064941 3563.159912 150.091476 123308.84375 153.06572 3004.25 157.049484 12722.230469 157.101288 11251.530273 158.963562 3976.149902 159.116898 476963.59375 161.132553 76047.15625 162.091293 41565.679688 163.075348 8015.200195 164.367661 2389.76001 171.116562 11143.900391 176.107224 5496.060059 177.095047 4037.52002 177.127411 489133.34375 180.101364 3097.379883 187.112076 6165.600098 203.090744 2426.580078 203.106827 8448.019531 204.138412 362051.46875 205.121628 4748.560059 213.163605 16220.080078 217.12262 8866.080078 222.148666 40930.628906 231.361069 2510.570068 258.185974 2558.629883 259.169464 59704.839844 276.195892 298996.65625 277.181244 5697.930176 277.826569 2183.969971 294.203918 12163.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016271485 PEPMASS=388.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_methyl 4-hydroxyphenylacetate (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1 INCHI=InChI=1S/C22H26O5/c1-14(2)21(24)18-9-7-17(8-10-18)15(3)22(25)27-19-11-5-16(6-12-19)13-20(23)26-4/h5-12,14-15,21,24H,13H2,1-4H3 INCHIAUX=MQPAJLHXHSTYTJ-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271485 SCANS=320 52.802761 7534.390137 55.055222 27284.990234 63.360371 8653.419922 73.065643 9421.75 77.039284 10550.94043 81.07058 16476.710938 91.054893 267055.375 91.327339 8865.490234 92.551338 18633.240234 93.070557 37875.410156 95.049637 37384.769531 105.070374 220386.046875 107.049583 513707.84375 107.056908 24328.519531 109.816299 10103.370117 111.937241 9500.990234 115.054657 34324.78125 117.070198 791300.5 118.07795 125286.84375 119.085808 92243.226562 121.065063 2448661.75 128.062439 40438.109375 129.070099 104469.4375 130.07753 19151.830078 131.085693 179171.78125 132.093719 12131.900391 132.822601 9601.879883 143.074081 24071.160156 143.085602 877511.25 143.097198 25367.169922 144.093399 21096.410156 145.064896 81991.453125 145.101074 173199.03125 149.059799 1769049.0 157.101303 87262.273438 158.109482 14999.849609 159.081909 15532.950195 159.08989 38730.960938 159.116867 5959955.5 159.137863 32543.300781 159.144424 35197.511719 160.124832 67145.140625 163.075241 249011.75 165.054459 10487.69043 167.07048 129332.976562 169.100952 131125.328125 177.091461 55270.121094 177.12738 50461.539062 178.077545 31268.580078 187.111847 141819.4375 189.091202 59768.078125 191.085663 23302.179688 192.093552 199558.71875 203.087738 10460.94043 203.106476 24242.740234 205.101196 294462.1875 205.12236 108259.84375 215.106949 50614.300781 217.101212 19268.800781 218.108597 23393.519531 219.11702 23872.470703 220.124191 12239.69043 223.111374 14141.469727 232.125305 53598.261719 247.094147 13506.19043 247.148087 1037620.6875 247.175507 15720.599609 251.106628 95950.15625 265.123047 37742.878906 265.158051 73714.242188 275.142334 68599.601562 293.153381 552354.0 307.169098 1047224.25 348.215454 11956.589844 348.632141 10437.629883 352.89325 11871.839844 353.174011 89521.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016271486 PEPMASS=404.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(24)13-6-4-12(5-7-13)11(3)19(26)27-18(15(23)9-21)17(25)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15-,16?,17-,18-/m1/s1 INCHIAUX=GWICPQVIVMDOGW-ZPNVCOAUSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271486 SCANS=321 53.039501 9796.879883 55.018761 5893.100098 55.05508 43183.25 57.034451 39479.988281 61.029339 43224.191406 65.039597 3785.110107 69.034317 532126.5625 69.037483 9715.549805 69.700531 4759.319824 71.049973 44980.429688 73.02903 14985.139648 81.034157 38789.109375 81.070473 9647.25 83.044884 9159.379883 83.04985 208149.328125 84.081253 4968.910156 85.029068 167858.875 86.097107 6594.330078 87.044708 86502.3125 89.967102 4302.950195 91.039284 11207.730469 91.054863 79573.726562 92.550301 21094.289062 97.0289 8338.599609 98.032066 5430.930176 99.037987 9584.179688 99.044571 193709.0 99.050087 4216.259766 101.059883 10459.410156 103.039368 53023.441406 103.054451 8076.339844 105.070343 64741.941406 107.049461 8755.580078 111.044449 302089.6875 111.052269 11688.19043 115.054497 30429.369141 116.062042 5172.569824 117.055458 20420.259766 117.070213 930100.5 118.073257 6469.430176 119.085983 11508.040039 127.038628 7752.720215 128.061768 7088.740234 129.054794 1020650.125 129.070236 26793.089844 130.077896 13709.540039 131.085663 155023.96875 134.072952 36879.878906 135.080383 6896.700195 144.092911 34550.671875 145.065521 5623.549805 147.040863 6540.899902 147.065262 819896.6875 147.079407 45046.101562 157.101715 10279.269531 159.081406 21794.560547 159.089645 57178.699219 159.095123 53041.25 159.116898 8169756.0 159.138092 33314.378906 159.144547 60280.421875 159.160004 10841.719727 159.175751 8288.259766 160.120071 58751.050781 161.123245 39888.578125 163.075134 36946.261719 164.080139 6102.470215 165.07576 489160.28125 175.683472 5049.620117 177.127472 184632.84375 187.112305 28722.220703 205.122269 74026.09375 206.125504 6980.560059 207.128311 10093.589844 315.156738 8310.740234 333.169525 1655089.625 351.180023 200947.46875 367.608643 5581.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016271487 PEPMASS=357.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)c1 INCHI=InChI=1S/C21H24O5/c1-13(2)20(23)16-7-5-15(6-8-16)14(3)21(24)26-19-11-18(25-4)10-9-17(19)12-22/h5-14,20,23H,1-4H3 INCHIAUX=CCZATPDRCVVARO-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271487 SCANS=322 53.039539 30915.410156 55.052689 13485.320312 55.055149 566945.375 55.05764 38323.179688 56.368832 19276.929688 58.963459 20388.220703 64.245956 21068.150391 65.039597 34953.511719 71.050163 34982.140625 78.092682 22189.439453 79.055061 45947.671875 81.070549 197679.453125 91.050262 17545.109375 91.054863 1513383.75 92.057938 43815.230469 92.552261 120231.046875 93.83783 24889.470703 95.050652 22471.740234 103.054749 47459.070312 103.064743 21568.189453 104.233757 22289.220703 105.070412 449347.8125 111.044647 62775.828125 115.054626 284992.71875 116.062759 38442.121094 117.070251 7271733.5 118.073341 432189.28125 118.080856 38672.820312 119.085907 217788.125 125.060013 387899.0 128.061951 112883.828125 129.070038 352714.21875 130.078049 259482.15625 131.085693 1548029.625 132.08902 98649.71875 134.07283 212277.46875 144.093307 402451.03125 145.065231 94041.007812 153.054718 4214224.0 154.058167 127696.273438 157.101257 90385.546875 159.065353 50448.71875 159.074188 63010.628906 159.081772 111963.171875 159.089569 426577.09375 159.095154 368652.4375 159.116943 55098048.0 159.138657 208292.078125 159.144409 358068.9375 159.152344 130533.617188 159.159882 67373.59375 160.120224 3713444.75 177.127625 369417.34375 187.111649 162339.015625 195.80484 27359.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016271488 PEPMASS=379.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)c1 INCHI=InChI=1S/C21H24O5/c1-13(2)20(23)16-7-5-15(6-8-16)14(3)21(24)26-19-11-18(25-4)10-9-17(19)12-22/h5-14,20,23H,1-4H3 INCHIAUX=CCZATPDRCVVARO-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271488 SCANS=323 58.065929 33980.878906 58.146992 13222.980469 61.71851 11702.879883 71.050102 16063.599609 80.023453 12998.75 81.634491 13951.599609 86.097023 59435.730469 87.100349 24395.080078 92.549896 29475.990234 94.786652 31601.300781 103.123123 18428.689453 105.070213 135052.125 106.073357 37528.371094 119.916298 16991.800781 129.09259 21614.080078 129.102432 984933.3125 130.106094 318808.21875 134.072372 39633.71875 135.07547 19889.189453 156.149872 17160.929688 159.11676 18428.439453 160.120117 37106.101562 161.132294 20716.179688 162.090256 16839.880859 162.136002 24193.720703 174.160172 65670.546875 175.036499 340806.5625 175.163132 36060.710938 177.127472 389259.59375 178.13092 382220.375 179.12706 20230.5 183.495239 15028.820312 187.112213 53555.359375 188.115585 60780.878906 227.104599 63250.378906 232.169678 32999.339844 233.173767 66645.0625 244.169983 17855.839844 245.172821 38931.75 250.180359 55362.058594 251.18367 119460.390625 262.180176 415211.15625 263.183502 1142231.25 307.23703 161056.734375 308.241211 909534.75 379.051575 43406.660156 379.151581 6388106.0 379.278473 245785.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016271489 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)c1 INCHI=InChI=1S/C21H24O5/c1-13(2)20(23)16-7-5-15(6-8-16)14(3)21(24)26-19-11-18(25-4)10-9-17(19)12-22/h5-14,20,23H,1-4H3 INCHIAUX=CCZATPDRCVVARO-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271489 SCANS=324 55.055069 121524.296875 55.05727 12665.419922 60.98624 9531.219727 71.04985 16250.269531 72.171593 11722.469727 79.055153 19160.509766 81.070427 61198.371094 91.050179 6464.029785 91.054787 408982.21875 92.548149 31084.580078 92.554451 69744.148438 105.070351 194960.9375 107.049217 16840.490234 107.463753 12732.570312 115.054382 85235.53125 117.07019 1858836.75 118.077797 16796.939453 119.085823 26491.650391 128.062057 24811.410156 129.06987 72737.023438 130.077713 37389.949219 131.085663 451807.875 134.072601 83830.210938 142.678162 11419.549805 143.085922 18134.640625 144.093414 105590.210938 144.506622 13412.870117 145.065781 28268.970703 153.054565 203545.25 153.066742 8265.490234 157.102097 20408.169922 159.081924 37107.238281 159.089355 126574.976562 159.094971 98573.351562 159.116867 19211318.0 159.138168 107850.539062 159.144241 130644.78125 159.152222 43537.28125 170.154053 16928.410156 177.127411 389858.59375 183.101685 11792.30957 183.116791 44216.121094 187.111572 21445.480469 201.127594 33980.050781 333.220428 25327.400391 371.014984 12144.730469 382.939056 11725.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016271490 PEPMASS=374.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)c1 INCHI=InChI=1S/C21H24O5/c1-13(2)20(23)16-7-5-15(6-8-16)14(3)21(24)26-19-11-18(25-4)10-9-17(19)12-22/h5-14,20,23H,1-4H3 INCHIAUX=CCZATPDRCVVARO-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271490 SCANS=325 51.024078 12277.55957 53.03968 12534.780273 55.05513 159049.171875 55.05759 14576.879883 57.39299 8621.580078 59.06945 7777.959961 66.228699 7695.140137 71.049957 145261.71875 73.316948 7123.410156 78.501587 7647.910156 79.054977 53509.839844 81.070503 70877.671875 91.050232 9235.610352 91.054863 568262.9375 92.553932 34234.160156 93.07048 28851.279297 103.054649 22325.839844 105.070374 905416.0 107.049637 86815.453125 107.085876 34560.660156 115.05423 73808.023438 116.062271 16927.710938 117.070236 1908184.375 118.0774 11867.139648 119.086052 29861.830078 121.064781 31838.039062 122.985558 8449.719727 128.062347 18306.160156 129.069901 81629.117188 130.077637 62452.878906 131.085648 413407.34375 133.065048 29580.890625 133.101288 26074.539062 134.072769 840767.375 135.044312 118414.273438 135.08046 124991.359375 139.780441 10731.169922 142.078049 12173.459961 143.085587 12243.870117 144.093567 127988.507812 145.064896 128440.273438 153.054703 3500362.75 153.080505 21362.699219 157.101334 36011.539062 159.065552 20345.380859 159.074371 21329.630859 159.081406 64332.429688 159.089737 152648.125 159.095184 151754.375 159.116913 21353076.0 159.13887 76472.296875 159.144531 153424.625 159.152176 42842.660156 159.159927 25512.740234 172.088913 15703.339844 177.127441 3407700.0 187.111923 275425.875 187.128296 17525.490234 261.213104 8846.419922 378.967224 9911.290039 383.92746 9907.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016271491 PEPMASS=357.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(O)cc1OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-19-11-17(23)9-10-18(19)14(4)22/h5-13,20,23-24H,1-4H3 INCHIAUX=BPDLMISUCVSNHY-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271491 SCANS=326 53.039539 30915.410156 55.052689 13485.320312 55.055149 566945.375 55.05764 38323.179688 56.368832 19276.929688 58.963459 20388.220703 64.245956 21068.150391 65.039597 34953.511719 71.050163 34982.140625 78.092682 22189.439453 79.055061 45947.671875 81.070549 197679.453125 91.050262 17545.109375 91.054863 1513383.75 92.057938 43815.230469 92.552261 120231.046875 93.83783 24889.470703 95.050652 22471.740234 103.054749 47459.070312 103.064743 21568.189453 104.233757 22289.220703 105.070412 449347.8125 111.044647 62775.828125 115.054626 284992.71875 116.062759 38442.121094 117.070251 7271733.5 118.073341 432189.28125 118.080856 38672.820312 119.085907 217788.125 125.060013 387899.0 128.061951 112883.828125 129.070038 352714.21875 130.078049 259482.15625 131.085693 1548029.625 132.08902 98649.71875 134.07283 212277.46875 144.093307 402451.03125 145.065231 94041.007812 153.054718 4214224.0 154.058167 127696.273438 157.101257 90385.546875 159.065353 50448.71875 159.074188 63010.628906 159.081772 111963.171875 159.089569 426577.09375 159.095154 368652.4375 159.116943 55098048.0 159.138657 208292.078125 159.144409 358068.9375 159.152344 130533.617188 159.159882 67373.59375 160.120224 3713444.75 177.127625 369417.34375 187.111649 162339.015625 195.80484 27359.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016271492 PEPMASS=379.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(O)cc1OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-19-11-17(23)9-10-18(19)14(4)22/h5-13,20,23-24H,1-4H3 INCHIAUX=BPDLMISUCVSNHY-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271492 SCANS=327 58.065929 33980.878906 58.146992 13222.980469 61.71851 11702.879883 71.050102 16063.599609 80.023453 12998.75 81.634491 13951.599609 86.097023 59435.730469 87.100349 24395.080078 92.549896 29475.990234 94.786652 31601.300781 103.123123 18428.689453 105.070213 135052.125 106.073357 37528.371094 119.916298 16991.800781 129.09259 21614.080078 129.102432 984933.3125 130.106094 318808.21875 134.072372 39633.71875 135.07547 19889.189453 156.149872 17160.929688 159.11676 18428.439453 160.120117 37106.101562 161.132294 20716.179688 162.090256 16839.880859 162.136002 24193.720703 174.160172 65670.546875 175.036499 340806.5625 175.163132 36060.710938 177.127472 389259.59375 178.13092 382220.375 179.12706 20230.5 183.495239 15028.820312 187.112213 53555.359375 188.115585 60780.878906 227.104599 63250.378906 232.169678 32999.339844 233.173767 66645.0625 244.169983 17855.839844 245.172821 38931.75 250.180359 55362.058594 251.18367 119460.390625 262.180176 415211.15625 263.183502 1142231.25 307.23703 161056.734375 308.241211 909534.75 379.051575 43406.660156 379.151581 6388106.0 379.278473 245785.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016271493 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(O)cc1OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-19-11-17(23)9-10-18(19)14(4)22/h5-13,20,23-24H,1-4H3 INCHIAUX=BPDLMISUCVSNHY-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271493 SCANS=328 55.055069 121524.296875 55.05727 12665.419922 60.98624 9531.219727 71.04985 16250.269531 72.171593 11722.469727 79.055153 19160.509766 81.070427 61198.371094 91.050179 6464.029785 91.054787 408982.21875 92.548149 31084.580078 92.554451 69744.148438 105.070351 194960.9375 107.049217 16840.490234 107.463753 12732.570312 115.054382 85235.53125 117.07019 1858836.75 118.077797 16796.939453 119.085823 26491.650391 128.062057 24811.410156 129.06987 72737.023438 130.077713 37389.949219 131.085663 451807.875 134.072601 83830.210938 142.678162 11419.549805 143.085922 18134.640625 144.093414 105590.210938 144.506622 13412.870117 145.065781 28268.970703 153.054565 203545.25 153.066742 8265.490234 157.102097 20408.169922 159.081924 37107.238281 159.089355 126574.976562 159.094971 98573.351562 159.116867 19211318.0 159.138168 107850.539062 159.144241 130644.78125 159.152222 43537.28125 170.154053 16928.410156 177.127411 389858.59375 183.101685 11792.30957 183.116791 44216.121094 187.111572 21445.480469 201.127594 33980.050781 333.220428 25327.400391 371.014984 12144.730469 382.939056 11725.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016271494 PEPMASS=374.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(O)cc1OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-19-11-17(23)9-10-18(19)14(4)22/h5-13,20,23-24H,1-4H3 INCHIAUX=BPDLMISUCVSNHY-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271494 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271494 SCANS=329 51.024078 12277.55957 53.03968 12534.780273 55.05513 159049.171875 55.05759 14576.879883 57.39299 8621.580078 59.06945 7777.959961 66.228699 7695.140137 71.049957 145261.71875 73.316948 7123.410156 78.501587 7647.910156 79.054977 53509.839844 81.070503 70877.671875 91.050232 9235.610352 91.054863 568262.9375 92.553932 34234.160156 93.07048 28851.279297 103.054649 22325.839844 105.070374 905416.0 107.049637 86815.453125 107.085876 34560.660156 115.05423 73808.023438 116.062271 16927.710938 117.070236 1908184.375 118.0774 11867.139648 119.086052 29861.830078 121.064781 31838.039062 122.985558 8449.719727 128.062347 18306.160156 129.069901 81629.117188 130.077637 62452.878906 131.085648 413407.34375 133.065048 29580.890625 133.101288 26074.539062 134.072769 840767.375 135.044312 118414.273438 135.08046 124991.359375 139.780441 10731.169922 142.078049 12173.459961 143.085587 12243.870117 144.093567 127988.507812 145.064896 128440.273438 153.054703 3500362.75 153.080505 21362.699219 157.101334 36011.539062 159.065552 20345.380859 159.074371 21329.630859 159.081406 64332.429688 159.089737 152648.125 159.095184 151754.375 159.116913 21353076.0 159.13887 76472.296875 159.144531 153424.625 159.152176 42842.660156 159.159927 25512.740234 172.088913 15703.339844 177.127441 3407700.0 187.111923 275425.875 187.128296 17525.490234 261.213104 8846.419922 378.967224 9911.290039 383.92746 9907.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016271495 PEPMASS=404.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-9-15(22)18(25)17(24)14(21)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15-,16?,17-,18-/m1/s1 INCHIAUX=AAEMSWDLYKNTSV-ZPNVCOAUSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271495 SCANS=330 53.039501 9796.879883 55.018761 5893.100098 55.05508 43183.25 57.034451 39479.988281 61.029339 43224.191406 65.039597 3785.110107 69.034317 532126.5625 69.037483 9715.549805 69.700531 4759.319824 71.049973 44980.429688 73.02903 14985.139648 81.034157 38789.109375 81.070473 9647.25 83.044884 9159.379883 83.04985 208149.328125 84.081253 4968.910156 85.029068 167858.875 86.097107 6594.330078 87.044708 86502.3125 89.967102 4302.950195 91.039284 11207.730469 91.054863 79573.726562 92.550301 21094.289062 97.0289 8338.599609 98.032066 5430.930176 99.037987 9584.179688 99.044571 193709.0 99.050087 4216.259766 101.059883 10459.410156 103.039368 53023.441406 103.054451 8076.339844 105.070343 64741.941406 107.049461 8755.580078 111.044449 302089.6875 111.052269 11688.19043 115.054497 30429.369141 116.062042 5172.569824 117.055458 20420.259766 117.070213 930100.5 118.073257 6469.430176 119.085983 11508.040039 127.038628 7752.720215 128.061768 7088.740234 129.054794 1020650.125 129.070236 26793.089844 130.077896 13709.540039 131.085663 155023.96875 134.072952 36879.878906 135.080383 6896.700195 144.092911 34550.671875 145.065521 5623.549805 147.040863 6540.899902 147.065262 819896.6875 147.079407 45046.101562 157.101715 10279.269531 159.081406 21794.560547 159.089645 57178.699219 159.095123 53041.25 159.116898 8169756.0 159.138092 33314.378906 159.144547 60280.421875 159.160004 10841.719727 159.175751 8288.259766 160.120071 58751.050781 161.123245 39888.578125 163.075134 36946.261719 164.080139 6102.470215 165.07576 489160.28125 175.683472 5049.620117 177.127472 184632.84375 187.112305 28722.220703 205.122269 74026.09375 206.125504 6980.560059 207.128311 10093.589844 315.156738 8310.740234 333.169525 1655089.625 351.180023 200947.46875 367.608643 5581.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016271496 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-17(12-21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=MTSKGCLMEBVUIC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271496 SCANS=331 51.777939 2596.47998 53.0396 6996.330078 53.28574 2250.52002 55.055149 48110.609375 55.057671 4387.439941 57.034389 13490.089844 64.906807 2806.459961 65.039658 4311.419922 65.068748 2598.179932 68.760643 2896.709961 69.070824 6522.22998 71.049973 7856.459961 71.086411 2950.629883 77.039452 4815.910156 79.05027 3830.26001 79.054962 124928.460938 80.058388 6742.459961 81.060966 4056.76001 81.070602 975257.25 81.080223 4936.899902 82.073868 49247.738281 86.097153 2682.050049 91.054832 83082.53125 91.06044 5216.669922 92.548553 6572.540039 92.554153 5833.049805 99.06765 3880.699951 99.080994 598802.5625 100.084251 30646.859375 103.055229 4265.390137 105.070427 52781.25 107.049538 10417.709961 115.054359 33844.730469 117.053207 6095.689941 117.070229 927644.875 117.084923 9064.530273 117.091316 365607.28125 118.073357 72223.828125 118.094978 22864.869141 119.085777 21292.390625 123.091507 4535.569824 128.062195 10425.469727 129.070038 38150.488281 129.103363 3783.22998 130.078049 16238.480469 131.085678 148056.6875 132.089005 8458.049805 134.072754 11809.910156 135.080673 7534.509766 143.085602 4289.330078 144.093399 37600.28125 145.064972 3786.72998 147.080505 41191.828125 157.101135 5872.990234 159.051498 3324.780029 159.066391 5434.109863 159.074356 7217.169922 159.081543 15854.299805 159.089523 52340.339844 159.095016 39967.769531 159.116913 6946926.5 159.138489 35426.058594 159.144333 43744.558594 159.152222 18180.949219 159.159897 8262.969727 159.16832 3803.350098 159.174591 6596.569824 160.120193 718956.375 161.132599 10040.94043 163.074966 32444.589844 165.066284 4332.319824 177.092163 4412.129883 177.127518 65395.71875 187.111908 11120.320312 205.122589 22419.029297 206.124756 5351.540039 215.413513 2866.330078 223.711975 3307.189941 257.190765 4534.77002 303.195099 98399.539062 304.197662 30159.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016271497 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-17(12-21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=MTSKGCLMEBVUIC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271497 SCANS=332 53.039589 7178.560059 54.479641 1997.300049 55.05508 33096.960938 57.034431 13534.110352 65.039551 3255.709961 69.070633 8943.05957 71.049942 10319.080078 71.086304 4694.160156 74.620232 1993.030029 74.632973 1739.310059 77.039383 3066.929932 79.05027 3914.149902 79.054947 109638.171875 79.058411 2803.590088 81.060707 7070.319824 81.07058 963936.25 82.905823 2138.77002 91.054764 48639.019531 91.060387 3022.070068 92.552132 4572.390137 93.979599 2205.929932 97.065247 3263.840088 99.08094 676674.75 103.054802 3245.429932 105.070297 58060.578125 107.049637 13220.5 115.054619 15388.070312 117.053093 3979.610107 117.063423 9366.540039 117.070198 567210.6875 117.084923 12961.150391 117.091293 604353.1875 119.085876 14431.69043 123.092041 2328.5 126.510567 2258.149902 128.061646 5510.080078 129.069931 23191.009766 130.077942 8080.109863 131.085663 89608.921875 134.072937 16409.189453 135.08075 8759.519531 143.085785 3067.469971 144.093216 17591.380859 145.065598 3810.77002 147.080399 42112.089844 151.074936 3108.97998 157.100906 6336.459961 159.057571 3837.790039 159.07341 6681.25 159.081863 14777.230469 159.08963 41732.71875 159.095276 42269.300781 159.116852 5222781.5 159.138962 15943.040039 159.144501 34444.820312 159.152359 11060.879883 159.169006 6253.319824 160.120697 7433.669922 161.132874 5325.970215 163.075073 46560.460938 177.09198 3596.219971 177.114639 1673.969971 177.12738 83075.078125 183.118454 3453.129883 187.112152 13711.240234 205.122269 42932.679688 230.873489 2816.860107 257.190033 5764.180176 303.19519 395150.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016271498 PEPMASS=357.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1O INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-17-9-10-18(14(4)22)19(23)11-17/h5-13,20,23-24H,1-4H3 INCHIAUX=PCRFABOAWWSEFC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271498 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271498 SCANS=333 53.039539 30915.410156 55.052689 13485.320312 55.055149 566945.375 55.05764 38323.179688 56.368832 19276.929688 58.963459 20388.220703 64.245956 21068.150391 65.039597 34953.511719 71.050163 34982.140625 78.092682 22189.439453 79.055061 45947.671875 81.070549 197679.453125 91.050262 17545.109375 91.054863 1513383.75 92.057938 43815.230469 92.552261 120231.046875 93.83783 24889.470703 95.050652 22471.740234 103.054749 47459.070312 103.064743 21568.189453 104.233757 22289.220703 105.070412 449347.8125 111.044647 62775.828125 115.054626 284992.71875 116.062759 38442.121094 117.070251 7271733.5 118.073341 432189.28125 118.080856 38672.820312 119.085907 217788.125 125.060013 387899.0 128.061951 112883.828125 129.070038 352714.21875 130.078049 259482.15625 131.085693 1548029.625 132.08902 98649.71875 134.07283 212277.46875 144.093307 402451.03125 145.065231 94041.007812 153.054718 4214224.0 154.058167 127696.273438 157.101257 90385.546875 159.065353 50448.71875 159.074188 63010.628906 159.081772 111963.171875 159.089569 426577.09375 159.095154 368652.4375 159.116943 55098048.0 159.138657 208292.078125 159.144409 358068.9375 159.152344 130533.617188 159.159882 67373.59375 160.120224 3713444.75 177.127625 369417.34375 187.111649 162339.015625 195.80484 27359.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016271499 PEPMASS=379.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1O INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-17-9-10-18(14(4)22)19(23)11-17/h5-13,20,23-24H,1-4H3 INCHIAUX=PCRFABOAWWSEFC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271499 SCANS=334 58.065929 33980.878906 58.146992 13222.980469 61.71851 11702.879883 71.050102 16063.599609 80.023453 12998.75 81.634491 13951.599609 86.097023 59435.730469 87.100349 24395.080078 92.549896 29475.990234 94.786652 31601.300781 103.123123 18428.689453 105.070213 135052.125 106.073357 37528.371094 119.916298 16991.800781 129.09259 21614.080078 129.102432 984933.3125 130.106094 318808.21875 134.072372 39633.71875 135.07547 19889.189453 156.149872 17160.929688 159.11676 18428.439453 160.120117 37106.101562 161.132294 20716.179688 162.090256 16839.880859 162.136002 24193.720703 174.160172 65670.546875 175.036499 340806.5625 175.163132 36060.710938 177.127472 389259.59375 178.13092 382220.375 179.12706 20230.5 183.495239 15028.820312 187.112213 53555.359375 188.115585 60780.878906 227.104599 63250.378906 232.169678 32999.339844 233.173767 66645.0625 244.169983 17855.839844 245.172821 38931.75 250.180359 55362.058594 251.18367 119460.390625 262.180176 415211.15625 263.183502 1142231.25 307.23703 161056.734375 308.241211 909534.75 379.051575 43406.660156 379.151581 6388106.0 379.278473 245785.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016271500 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1O INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-17-9-10-18(14(4)22)19(23)11-17/h5-13,20,23-24H,1-4H3 INCHIAUX=PCRFABOAWWSEFC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271500 SCANS=335 55.055069 121524.296875 55.05727 12665.419922 60.98624 9531.219727 71.04985 16250.269531 72.171593 11722.469727 79.055153 19160.509766 81.070427 61198.371094 91.050179 6464.029785 91.054787 408982.21875 92.548149 31084.580078 92.554451 69744.148438 105.070351 194960.9375 107.049217 16840.490234 107.463753 12732.570312 115.054382 85235.53125 117.07019 1858836.75 118.077797 16796.939453 119.085823 26491.650391 128.062057 24811.410156 129.06987 72737.023438 130.077713 37389.949219 131.085663 451807.875 134.072601 83830.210938 142.678162 11419.549805 143.085922 18134.640625 144.093414 105590.210938 144.506622 13412.870117 145.065781 28268.970703 153.054565 203545.25 153.066742 8265.490234 157.102097 20408.169922 159.081924 37107.238281 159.089355 126574.976562 159.094971 98573.351562 159.116867 19211318.0 159.138168 107850.539062 159.144241 130644.78125 159.152222 43537.28125 170.154053 16928.410156 177.127411 389858.59375 183.101685 11792.30957 183.116791 44216.121094 187.111572 21445.480469 201.127594 33980.050781 333.220428 25327.400391 371.014984 12144.730469 382.939056 11725.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016271501 PEPMASS=374.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1O INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-17-9-10-18(14(4)22)19(23)11-17/h5-13,20,23-24H,1-4H3 INCHIAUX=PCRFABOAWWSEFC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271501 SCANS=336 51.024078 12277.55957 53.03968 12534.780273 55.05513 159049.171875 55.05759 14576.879883 57.39299 8621.580078 59.06945 7777.959961 66.228699 7695.140137 71.049957 145261.71875 73.316948 7123.410156 78.501587 7647.910156 79.054977 53509.839844 81.070503 70877.671875 91.050232 9235.610352 91.054863 568262.9375 92.553932 34234.160156 93.07048 28851.279297 103.054649 22325.839844 105.070374 905416.0 107.049637 86815.453125 107.085876 34560.660156 115.05423 73808.023438 116.062271 16927.710938 117.070236 1908184.375 118.0774 11867.139648 119.086052 29861.830078 121.064781 31838.039062 122.985558 8449.719727 128.062347 18306.160156 129.069901 81629.117188 130.077637 62452.878906 131.085648 413407.34375 133.065048 29580.890625 133.101288 26074.539062 134.072769 840767.375 135.044312 118414.273438 135.08046 124991.359375 139.780441 10731.169922 142.078049 12173.459961 143.085587 12243.870117 144.093567 127988.507812 145.064896 128440.273438 153.054703 3500362.75 153.080505 21362.699219 157.101334 36011.539062 159.065552 20345.380859 159.074371 21329.630859 159.081406 64332.429688 159.089737 152648.125 159.095184 151754.375 159.116913 21353076.0 159.13887 76472.296875 159.144531 153424.625 159.152176 42842.660156 159.159927 25512.740234 172.088913 15703.339844 177.127441 3407700.0 187.111923 275425.875 187.128296 17525.490234 261.213104 8846.419922 378.967224 9911.290039 383.92746 9907.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016271502 PEPMASS=388.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_(R)-(-)-methyl mandelate (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)C(C)c1ccc(C(O)C(C)C)cc1)c1ccccc1 INCHI=InChI=1S/C22H26O5/c1-14(2)19(23)17-12-10-16(11-13-17)15(3)21(24)27-20(22(25)26-4)18-8-6-5-7-9-18/h5-15,19-20,23H,1-4H3/t15?,19?,20-/m1/s1 INCHIAUX=KBFHVXYSXAUQID-RGKRWLCDSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271502 SCANS=337 52.802761 7534.390137 55.055222 27284.990234 63.360371 8653.419922 73.065643 9421.75 77.039284 10550.94043 81.07058 16476.710938 91.054893 267055.375 91.327339 8865.490234 92.551338 18633.240234 93.070557 37875.410156 95.049637 37384.769531 105.070374 220386.046875 107.049583 513707.84375 107.056908 24328.519531 109.816299 10103.370117 111.937241 9500.990234 115.054657 34324.78125 117.070198 791300.5 118.07795 125286.84375 119.085808 92243.226562 121.065063 2448661.75 128.062439 40438.109375 129.070099 104469.4375 130.07753 19151.830078 131.085693 179171.78125 132.093719 12131.900391 132.822601 9601.879883 143.074081 24071.160156 143.085602 877511.25 143.097198 25367.169922 144.093399 21096.410156 145.064896 81991.453125 145.101074 173199.03125 149.059799 1769049.0 157.101303 87262.273438 158.109482 14999.849609 159.081909 15532.950195 159.08989 38730.960938 159.116867 5959955.5 159.137863 32543.300781 159.144424 35197.511719 160.124832 67145.140625 163.075241 249011.75 165.054459 10487.69043 167.07048 129332.976562 169.100952 131125.328125 177.091461 55270.121094 177.12738 50461.539062 178.077545 31268.580078 187.111847 141819.4375 189.091202 59768.078125 191.085663 23302.179688 192.093552 199558.71875 203.087738 10460.94043 203.106476 24242.740234 205.101196 294462.1875 205.12236 108259.84375 215.106949 50614.300781 217.101212 19268.800781 218.108597 23393.519531 219.11702 23872.470703 220.124191 12239.69043 223.111374 14141.469727 232.125305 53598.261719 247.094147 13506.19043 247.148087 1037620.6875 247.175507 15720.599609 251.106628 95950.15625 265.123047 37742.878906 265.158051 73714.242188 275.142334 68599.601562 293.153381 552354.0 307.169098 1047224.25 348.215454 11956.589844 348.632141 10437.629883 352.89325 11871.839844 353.174011 89521.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016271503 PEPMASS=499.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cinchonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C(C)c1ccc(C(O)C(C)C)cc1)c1ccnc2ccccc12 INCHI=InChI=1S/C32H38N2O3/c1-5-22-19-34-17-15-25(22)18-29(34)31(27-14-16-33-28-9-7-6-8-26(27)28)37-32(36)21(4)23-10-12-24(13-11-23)30(35)20(2)3/h5-14,16,20-22,25,29-31,35H,1,15,17-19H2,2-4H3/t21?,22-,25-,29-,30?,31-/m0/s1 INCHIAUX=SCZFVUQPQSDYAL-AGLGTDOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271503 SCANS=338 53.039509 9108.099609 53.476089 34291.621094 55.055199 16673.119141 55.474331 18138.259766 55.477249 158613.203125 55.48172 14626.400391 57.248161 4853.990234 58.065899 9737.790039 66.482933 4661.899902 67.055183 40016.179688 68.050087 9106.450195 69.058128 5893.310059 70.065903 14789.030273 71.050056 29935.160156 79.055031 178287.84375 80.050232 34127.480469 80.273819 6656.600098 81.070648 244322.328125 81.074661 4968.990234 82.065933 45007.71875 86.097069 6731.049805 91.054947 61387.320312 92.551773 11853.530273 93.070602 37123.890625 94.065773 53188.628906 95.049896 9628.929688 95.073708 58861.070312 95.086258 19482.060547 96.08139 44116.660156 103.054993 6723.02002 105.05983 6970.060059 105.070427 296143.15625 105.076141 4089.47998 106.06559 31443.279297 106.073761 18376.259766 107.049629 17911.630859 107.060944 8862.209961 107.085991 38835.710938 108.069687 6936.189941 108.081284 88136.640625 109.089172 14565.339844 109.101601 19898.320312 110.096977 95236.890625 115.05455 19612.210938 117.070236 84387.6875 117.206062 5373.790039 119.07325 6666.720215 119.086029 10375.799805 119.665428 5147.069824 120.080963 24796.880859 121.028526 26692.589844 121.065559 5366.810059 121.089104 9616.219727 122.096748 49723.949219 123.092018 2082362.875 124.095512 608066.8125 124.111526 16088.599609 124.821564 6005.890137 129.102554 20987.380859 130.065369 287521.0 131.086136 7921.350098 132.080978 64049.589844 133.065002 6123.580078 133.101288 8660.160156 134.062469 7301.700195 134.072876 165775.46875 134.096558 212691.640625 135.081421 41846.488281 135.104034 29938.640625 136.083725 5786.910156 136.112274 122086.390625 138.128006 6831.310059 138.600739 5845.569824 142.065277 140439.15625 143.073059 130260.273438 144.081024 153046.6875 144.092545 6981.560059 146.09697 9766.700195 148.112717 7546.640137 152.106659 9295.110352 154.055878 4378.140137 154.065277 219239.125 155.072952 34341.679688 156.080948 355667.46875 158.06041 16423.429688 159.06813 31253.599609 159.116928 189783.765625 165.07077 5928.299805 166.065231 56860.160156 166.122574 43978.039062 167.072998 94061.046875 167.086121 7997.290039 168.080887 455844.0625 168.096054 7075.950195 169.076157 78146.46875 169.089249 19244.869141 170.096436 53953.449219 171.091232 9985.150391 172.075638 18390.380859 172.13324 20342.859375 173.116943 10878.519531 173.138 8705.94043 177.115677 7743.990234 177.127502 405094.5 177.143478 12825.549805 178.086456 25572.349609 178.130951 90788.101562 179.089157 19476.009766 180.080795 166801.921875 180.09581 11792.490234 181.075027 29112.169922 181.089188 23821.859375 182.083633 11068.799805 182.096893 60960.058594 183.091995 45497.78125 184.111832 8300.179688 185.107895 9812.549805 187.111832 52497.300781 188.115067 29821.109375 191.072678 6938.240234 192.080719 28556.630859 193.088196 28877.519531 194.080963 8648.820312 194.097 90026.476562 195.091782 22307.789062 196.112396 102820.453125 197.107498 94306.679688 204.080994 45466.589844 205.088715 34628.808594 206.097046 70638.140625 207.105301 16334.679688 208.11235 71967.210938 209.106125 29669.140625 210.128204 11568.169922 214.154449 6009.0 217.088898 18786.619141 218.095963 50493.859375 219.105774 38655.320312 220.11264 48036.371094 221.106201 52018.078125 222.128387 25322.039062 223.123077 106451.992188 229.618011 6117.97998 230.095856 12784.05957 231.104645 18874.710938 232.112473 50625.300781 233.121948 10293.580078 234.127914 269600.75 235.122437 118151.757812 236.129822 27661.269531 236.145401 25216.679688 237.13765 11929.709961 246.127319 60770.460938 248.143661 113950.21875 249.138809 24449.230469 250.160004 7750.899902 255.500137 5551.990234 260.143433 22826.640625 266.151215 8050.399902 275.155151 18642.019531 277.107666 18310.199219 277.170105 2429048.25 277.269653 7475.390137 295.180603 338840.25 295.21524 11083.139648 315.398834 7137.040039 327.206757 52485.691406 328.210205 106005.703125 364.191864 7466.75 365.194 18236.240234 410.250366 16362.959961 428.263855 16788.990234 481.28537 751729.75 487.484528 6143.399902 499.240326 35991.960938 499.292847 2844290.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271504 PEPMASS=499.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cinchonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C(C)c1ccc(C(O)C(C)C)cc1)c1ccnc2ccccc12 INCHI=InChI=1S/C32H38N2O3/c1-5-22-19-34-17-15-25(22)18-29(34)31(27-14-16-33-28-9-7-6-8-26(27)28)37-32(36)21(4)23-10-12-24(13-11-23)30(35)20(2)3/h5-14,16,20-22,25,29-31,35H,1,15,17-19H2,2-4H3/t21?,22-,25-,29-,30?,31-/m0/s1 INCHIAUX=SCZFVUQPQSDYAL-AGLGTDOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271504 SCANS=339 50.50811 4015.100098 53.039379 6898.029785 53.47575 14927.320312 55.05508 11149.530273 55.474079 9675.929688 55.477039 162577.84375 55.760189 4208.359863 58.065781 6691.970215 67.054749 24078.019531 68.693222 4635.220215 69.290894 5181.339844 70.065643 5373.649902 71.049568 22502.189453 71.053131 4943.459961 72.611351 4895.27002 74.486092 5362.089844 79.055023 122494.046875 80.049896 20053.529297 81.070572 179319.765625 82.065758 29728.980469 82.526917 4877.72998 82.95079 4872.740234 90.9767 9947.950195 91.05484 43625.941406 92.552887 19945.660156 93.07048 31080.019531 94.065407 19790.980469 95.049347 14336.780273 95.073196 16746.449219 96.081131 29471.539062 105.063553 10831.160156 105.070343 194860.9375 106.065353 12790.030273 107.04924 15417.549805 107.073357 9577.089844 107.08609 30185.580078 108.0811 66396.203125 110.096809 78519.992188 111.108994 5413.450195 115.054207 13705.860352 117.069962 32040.529297 119.072693 5687.950195 120.080841 12438.400391 121.065132 8740.80957 122.096527 39177.449219 123.091972 15765.839844 124.095039 6902.970215 124.112183 13275.320312 124.82132 9636.19043 130.065262 173308.4375 132.080505 27821.880859 134.072739 105478.023438 134.096405 146763.65625 135.080368 30465.179688 135.104141 22619.460938 136.111877 39707.601562 142.065277 107521.851562 143.062347 8553.790039 143.072968 105040.8125 144.080948 98947.8125 146.095505 5709.700195 154.065109 185139.78125 155.073288 38505.550781 156.080826 272943.40625 157.08905 5833.209961 158.059662 14978.389648 159.067871 12882.570312 159.116867 72811.273438 166.065155 43953.0 166.122467 34862.96875 167.059891 9705.099609 167.072998 80217.953125 168.08078 327142.59375 168.091858 4673.419922 169.075882 57310.75 169.088669 11778.980469 170.096146 39685.890625 171.092407 7823.47998 177.111481 6298.560059 177.127335 233674.375 180.080612 114360.328125 180.09584 8975.219727 181.075882 13717.030273 181.089401 11164.269531 182.082443 8796.969727 182.096298 41327.230469 183.091583 47482.980469 191.072525 7789.970215 192.081497 27331.269531 193.088547 18932.279297 194.096375 59827.660156 195.091629 23540.410156 196.096954 5794.689941 196.11261 70145.578125 197.10759 50815.339844 204.080856 48339.46875 205.089157 19683.859375 206.096542 51407.648438 207.106064 8150.589844 208.112762 45982.671875 209.107559 22700.080078 218.09671 34647.390625 219.104523 20489.320312 220.112289 42718.488281 221.107254 33564.050781 222.111984 12663.549805 222.128571 20780.970703 223.122742 83088.898438 230.09314 5225.029785 231.104324 13711.870117 232.112152 38252.128906 233.121033 12072.580078 234.127686 184272.984375 235.122131 83730.828125 235.142502 5829.509766 236.13028 22927.0 236.146072 6756.319824 246.127899 46612.519531 247.122803 10869.339844 248.143768 92186.648438 249.138687 25012.619141 260.143616 13898.259766 275.152802 15495.459961 277.10733 12069.450195 277.169891 1873426.125 295.146027 8692.75 295.18045 302488.21875 295.214752 8366.429688 346.18811 6528.52002 384.013153 5100.140137 481.285065 275455.96875 499.295349 2927138.75 499.446564 18687.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016271505 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-12-17(21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=VPSJDVSOFOTDEC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271505 SCANS=340 51.777939 2596.47998 53.0396 6996.330078 53.28574 2250.52002 55.055149 48110.609375 55.057671 4387.439941 57.034389 13490.089844 64.906807 2806.459961 65.039658 4311.419922 65.068748 2598.179932 68.760643 2896.709961 69.070824 6522.22998 71.049973 7856.459961 71.086411 2950.629883 77.039452 4815.910156 79.05027 3830.26001 79.054962 124928.460938 80.058388 6742.459961 81.060966 4056.76001 81.070602 975257.25 81.080223 4936.899902 82.073868 49247.738281 86.097153 2682.050049 91.054832 83082.53125 91.06044 5216.669922 92.548553 6572.540039 92.554153 5833.049805 99.06765 3880.699951 99.080994 598802.5625 100.084251 30646.859375 103.055229 4265.390137 105.070427 52781.25 107.049538 10417.709961 115.054359 33844.730469 117.053207 6095.689941 117.070229 927644.875 117.084923 9064.530273 117.091316 365607.28125 118.073357 72223.828125 118.094978 22864.869141 119.085777 21292.390625 123.091507 4535.569824 128.062195 10425.469727 129.070038 38150.488281 129.103363 3783.22998 130.078049 16238.480469 131.085678 148056.6875 132.089005 8458.049805 134.072754 11809.910156 135.080673 7534.509766 143.085602 4289.330078 144.093399 37600.28125 145.064972 3786.72998 147.080505 41191.828125 157.101135 5872.990234 159.051498 3324.780029 159.066391 5434.109863 159.074356 7217.169922 159.081543 15854.299805 159.089523 52340.339844 159.095016 39967.769531 159.116913 6946926.5 159.138489 35426.058594 159.144333 43744.558594 159.152222 18180.949219 159.159897 8262.969727 159.16832 3803.350098 159.174591 6596.569824 160.120193 718956.375 161.132599 10040.94043 163.074966 32444.589844 165.066284 4332.319824 177.092163 4412.129883 177.127518 65395.71875 187.111908 11120.320312 205.122589 22419.029297 206.124756 5351.540039 215.413513 2866.330078 223.711975 3307.189941 257.190765 4534.77002 303.195099 98399.539062 304.197662 30159.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016271506 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-12-17(21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=VPSJDVSOFOTDEC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271506 SCANS=341 53.039589 7178.560059 54.479641 1997.300049 55.05508 33096.960938 57.034431 13534.110352 65.039551 3255.709961 69.070633 8943.05957 71.049942 10319.080078 71.086304 4694.160156 74.620232 1993.030029 74.632973 1739.310059 77.039383 3066.929932 79.05027 3914.149902 79.054947 109638.171875 79.058411 2803.590088 81.060707 7070.319824 81.07058 963936.25 82.905823 2138.77002 91.054764 48639.019531 91.060387 3022.070068 92.552132 4572.390137 93.979599 2205.929932 97.065247 3263.840088 99.08094 676674.75 103.054802 3245.429932 105.070297 58060.578125 107.049637 13220.5 115.054619 15388.070312 117.053093 3979.610107 117.063423 9366.540039 117.070198 567210.6875 117.084923 12961.150391 117.091293 604353.1875 119.085876 14431.69043 123.092041 2328.5 126.510567 2258.149902 128.061646 5510.080078 129.069931 23191.009766 130.077942 8080.109863 131.085663 89608.921875 134.072937 16409.189453 135.08075 8759.519531 143.085785 3067.469971 144.093216 17591.380859 145.065598 3810.77002 147.080399 42112.089844 151.074936 3108.97998 157.100906 6336.459961 159.057571 3837.790039 159.07341 6681.25 159.081863 14777.230469 159.08963 41732.71875 159.095276 42269.300781 159.116852 5222781.5 159.138962 15943.040039 159.144501 34444.820312 159.152359 11060.879883 159.169006 6253.319824 160.120697 7433.669922 161.132874 5325.970215 163.075073 46560.460938 177.09198 3596.219971 177.114639 1673.969971 177.12738 83075.078125 183.118454 3453.129883 187.112152 13711.240234 205.122269 42932.679688 230.873489 2816.860107 257.190033 5764.180176 303.19519 395150.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016271507 PEPMASS=404.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-15(9-21)18(25)17(24)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15-,16?,17-,18-/m1/s1 INCHIAUX=ZEJXPEYZUFBFBR-ZPNVCOAUSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271507 SCANS=342 53.039501 9796.879883 55.018761 5893.100098 55.05508 43183.25 57.034451 39479.988281 61.029339 43224.191406 65.039597 3785.110107 69.034317 532126.5625 69.037483 9715.549805 69.700531 4759.319824 71.049973 44980.429688 73.02903 14985.139648 81.034157 38789.109375 81.070473 9647.25 83.044884 9159.379883 83.04985 208149.328125 84.081253 4968.910156 85.029068 167858.875 86.097107 6594.330078 87.044708 86502.3125 89.967102 4302.950195 91.039284 11207.730469 91.054863 79573.726562 92.550301 21094.289062 97.0289 8338.599609 98.032066 5430.930176 99.037987 9584.179688 99.044571 193709.0 99.050087 4216.259766 101.059883 10459.410156 103.039368 53023.441406 103.054451 8076.339844 105.070343 64741.941406 107.049461 8755.580078 111.044449 302089.6875 111.052269 11688.19043 115.054497 30429.369141 116.062042 5172.569824 117.055458 20420.259766 117.070213 930100.5 118.073257 6469.430176 119.085983 11508.040039 127.038628 7752.720215 128.061768 7088.740234 129.054794 1020650.125 129.070236 26793.089844 130.077896 13709.540039 131.085663 155023.96875 134.072952 36879.878906 135.080383 6896.700195 144.092911 34550.671875 145.065521 5623.549805 147.040863 6540.899902 147.065262 819896.6875 147.079407 45046.101562 157.101715 10279.269531 159.081406 21794.560547 159.089645 57178.699219 159.095123 53041.25 159.116898 8169756.0 159.138092 33314.378906 159.144547 60280.421875 159.160004 10841.719727 159.175751 8288.259766 160.120071 58751.050781 161.123245 39888.578125 163.075134 36946.261719 164.080139 6102.470215 165.07576 489160.28125 175.683472 5049.620117 177.127472 184632.84375 187.112305 28722.220703 205.122269 74026.09375 206.125504 6980.560059 207.128311 10093.589844 315.156738 8310.740234 333.169525 1655089.625 351.180023 200947.46875 367.608643 5581.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016271508 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-11-5-4-6-17(21)12-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=YUZRYWLVGAONFH-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271508 SCANS=343 51.777939 2596.47998 53.0396 6996.330078 53.28574 2250.52002 55.055149 48110.609375 55.057671 4387.439941 57.034389 13490.089844 64.906807 2806.459961 65.039658 4311.419922 65.068748 2598.179932 68.760643 2896.709961 69.070824 6522.22998 71.049973 7856.459961 71.086411 2950.629883 77.039452 4815.910156 79.05027 3830.26001 79.054962 124928.460938 80.058388 6742.459961 81.060966 4056.76001 81.070602 975257.25 81.080223 4936.899902 82.073868 49247.738281 86.097153 2682.050049 91.054832 83082.53125 91.06044 5216.669922 92.548553 6572.540039 92.554153 5833.049805 99.06765 3880.699951 99.080994 598802.5625 100.084251 30646.859375 103.055229 4265.390137 105.070427 52781.25 107.049538 10417.709961 115.054359 33844.730469 117.053207 6095.689941 117.070229 927644.875 117.084923 9064.530273 117.091316 365607.28125 118.073357 72223.828125 118.094978 22864.869141 119.085777 21292.390625 123.091507 4535.569824 128.062195 10425.469727 129.070038 38150.488281 129.103363 3783.22998 130.078049 16238.480469 131.085678 148056.6875 132.089005 8458.049805 134.072754 11809.910156 135.080673 7534.509766 143.085602 4289.330078 144.093399 37600.28125 145.064972 3786.72998 147.080505 41191.828125 157.101135 5872.990234 159.051498 3324.780029 159.066391 5434.109863 159.074356 7217.169922 159.081543 15854.299805 159.089523 52340.339844 159.095016 39967.769531 159.116913 6946926.5 159.138489 35426.058594 159.144333 43744.558594 159.152222 18180.949219 159.159897 8262.969727 159.16832 3803.350098 159.174591 6596.569824 160.120193 718956.375 161.132599 10040.94043 163.074966 32444.589844 165.066284 4332.319824 177.092163 4412.129883 177.127518 65395.71875 187.111908 11120.320312 205.122589 22419.029297 206.124756 5351.540039 215.413513 2866.330078 223.711975 3307.189941 257.190765 4534.77002 303.195099 98399.539062 304.197662 30159.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016271509 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-11-5-4-6-17(21)12-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=YUZRYWLVGAONFH-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271509 SCANS=344 53.039589 7178.560059 54.479641 1997.300049 55.05508 33096.960938 57.034431 13534.110352 65.039551 3255.709961 69.070633 8943.05957 71.049942 10319.080078 71.086304 4694.160156 74.620232 1993.030029 74.632973 1739.310059 77.039383 3066.929932 79.05027 3914.149902 79.054947 109638.171875 79.058411 2803.590088 81.060707 7070.319824 81.07058 963936.25 82.905823 2138.77002 91.054764 48639.019531 91.060387 3022.070068 92.552132 4572.390137 93.979599 2205.929932 97.065247 3263.840088 99.08094 676674.75 103.054802 3245.429932 105.070297 58060.578125 107.049637 13220.5 115.054619 15388.070312 117.053093 3979.610107 117.063423 9366.540039 117.070198 567210.6875 117.084923 12961.150391 117.091293 604353.1875 119.085876 14431.69043 123.092041 2328.5 126.510567 2258.149902 128.061646 5510.080078 129.069931 23191.009766 130.077942 8080.109863 131.085663 89608.921875 134.072937 16409.189453 135.08075 8759.519531 143.085785 3067.469971 144.093216 17591.380859 145.065598 3810.77002 147.080399 42112.089844 151.074936 3108.97998 157.100906 6336.459961 159.057571 3837.790039 159.07341 6681.25 159.081863 14777.230469 159.08963 41732.71875 159.095276 42269.300781 159.116852 5222781.5 159.138962 15943.040039 159.144501 34444.820312 159.152359 11060.879883 159.169006 6253.319824 160.120697 7433.669922 161.132874 5325.970215 163.075073 46560.460938 177.09198 3596.219971 177.114639 1673.969971 177.12738 83075.078125 183.118454 3453.129883 187.112152 13711.240234 205.122269 42932.679688 230.873489 2816.860107 257.190033 5764.180176 303.19519 395150.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016271510 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_gamma-aminobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO4/c1-11(2)16(21)14-8-6-13(7-9-14)12(3)17(22)18-10-4-5-15(19)20/h6-9,11-12,16,21H,4-5,10H2,1-3H3,(H,18,22)(H,19,20) INCHIAUX=YWNQWOCGZITFBQ-UHFFFAOYSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271510 SCANS=345 50.639191 5201.740234 50.720718 6208.180176 53.973259 5243.27002 55.055111 61989.828125 69.034286 49331.699219 71.049957 102951.242188 73.065536 32661.699219 77.039589 8000.439941 79.054947 29744.800781 81.070557 26910.119141 83.92601 6845.600098 86.060722 2600730.5 86.071381 16811.519531 86.097122 8526.900391 87.044731 316892.21875 91.054802 189427.453125 92.549667 7946.77002 93.070503 12887.0 101.91227 7017.310059 103.054321 8659.709961 104.071083 1051093.125 105.059914 11136.280273 105.070328 649386.6875 105.080643 10853.44043 106.073723 28195.619141 107.049553 57572.160156 107.085953 18655.800781 107.097351 7777.72998 110.033623 8442.870117 115.054642 24864.990234 117.070198 778647.9375 119.085823 111988.398438 121.064972 20383.369141 128.061539 9851.129883 129.07019 26879.330078 130.049728 37544.390625 130.078018 14741.290039 131.085648 161483.703125 133.064911 14520.540039 133.101395 25401.400391 134.072723 449457.53125 135.080795 87137.59375 144.093292 40993.5 145.065033 60086.628906 145.158081 7842.080078 153.02478 7023.390137 159.081253 23005.560547 159.08963 47928.050781 159.095108 45950.070312 159.116898 7427297.0 159.138245 39205.121094 159.144379 50801.570312 159.152313 17809.640625 161.132324 20485.230469 177.127426 1828111.625 178.130737 194241.390625 187.111908 222992.890625 188.115479 29967.189453 233.899948 7108.169922 245.173584 17457.839844 262.15451 10273.69043 262.180115 118339.476562 263.183533 718805.25 263.224121 10965.799805 290.174927 676287.5625 308.241302 360438.125 END IONS BEGIN IONS TITLE=CCMSLIB00016271511 PEPMASS=620.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Tomatidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1C[C@@H](C)CC[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C40H61NO4/c1-23(2)36(43)28-10-8-27(9-11-28)25(4)37(44)41-22-24(3)14-19-40(41)26(5)35-34(45-40)21-33-31-13-12-29-20-30(42)15-17-38(29,6)32(31)16-18-39(33,35)7/h8-11,23-26,29-36,42-43H,12-22H2,1-7H3/t24-,25?,26-,29-,30-,31+,32-,33-,34-,35-,36?,38-,39-,40-/m0/s1 INCHIAUX=NTFXYAXKXZBSQM-MIDMVVSJSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271511 SCANS=346 52.673248 10708.860352 53.963551 10979.669922 53.998901 10592.259766 55.055061 16925.169922 58.065899 11545.299805 58.190369 11153.94043 66.936333 22787.330078 66.939568 45901.308594 67.054909 70667.90625 68.439201 11765.360352 68.936546 34844.910156 68.940712 349763.96875 69.070511 47521.308594 70.065933 203739.421875 79.054962 134387.421875 81.066338 16635.039062 81.07061 200990.203125 83.086342 19625.949219 83.355087 11714.360352 85.437576 14250.009766 86.060501 50280.699219 89.916237 12739.639648 91.05481 196186.765625 92.553223 85870.90625 93.070419 199419.3125 94.065514 15942.269531 95.050011 14708.94043 95.086166 178866.140625 95.134872 13078.129883 96.081192 48160.300781 98.096779 32846.378906 105.070374 575196.3125 106.113724 12281.44043 107.08593 323385.875 109.064873 21419.130859 109.101723 168497.859375 114.09166 207782.203125 117.070137 175822.78125 119.085922 334482.96875 121.101631 168250.828125 123.116997 35066.410156 124.112373 306654.28125 126.128021 452002.46875 127.111839 38541.289062 129.070099 24450.089844 131.085739 200300.578125 133.101257 277063.46875 134.286438 14351.570312 135.080658 12040.580078 135.116928 150891.4375 137.059525 16692.789062 143.085861 39859.910156 144.092575 19620.699219 145.08963 22180.599609 145.101303 444999.03125 147.116928 742289.625 149.13266 70971.21875 150.127884 32972.410156 154.121338 15873.30957 155.113983 27972.539062 157.101318 67420.140625 159.116913 885620.125 160.121017 25983.390625 161.132553 2193032.25 163.075424 14973.610352 163.147385 17254.140625 164.143585 50214.148438 171.117157 75670.84375 173.132385 259689.578125 175.148361 70114.453125 177.127151 93738.023438 185.132492 117855.921875 187.148392 80665.429688 189.162964 20619.550781 196.097641 17220.310547 199.148041 119025.703125 201.163895 23999.619141 205.122665 38014.878906 213.163651 55103.539062 215.18045 35571.410156 227.179291 35744.390625 231.138077 125908.960938 235.980347 14607.089844 253.195557 53213.828125 255.210663 1037473.1875 290.175507 16671.720703 296.164093 26146.869141 309.141266 13523.169922 380.33139 497756.59375 380.369995 11939.55957 381.221405 17671.429688 382.200958 42596.910156 398.341339 65878.796875 477.336487 106205.273438 543.48877 14375.0 584.450439 29855.390625 602.457092 844800.375 620.258667 37501.019531 620.46759 6272261.0 621.471497 40526.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271512 PEPMASS=753.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Alitame (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.O.O.O.O.O INCHI=InChI=1S/2C14H25N3O4S.5H2O/c2*1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5;;;;;/h2*7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19);5*1H2/t2*7-,8+;;;;;/m11...../s1 INCHIAUX=NUFKRGBSZPCGQB-FLBSXDLDSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271512 SCANS=347 66.488068 1916.670044 66.965157 2016.589966 71.049751 2462.26001 72.081589 16369.339844 73.374298 2139.540039 74.006767 3746.72998 78.68618 2095.389893 83.707977 5371.52002 92.550758 12925.129883 93.709579 2584.040039 95.049568 4556.799805 98.06057 5778.379883 101.985481 2243.800049 105.070572 13191.089844 107.049538 3292.530029 107.714409 2500.899902 111.832352 2360.120117 114.037628 29170.320312 114.102921 10342.240234 115.086922 3282.47998 117.070137 8945.370117 122.060333 181337.25 122.069359 6190.939941 124.653267 2612.129883 128.053207 3377.97998 131.129425 3116.26001 134.073059 4101.410156 141.049057 2702.27002 142.032059 8805.44043 147.886993 2288.51001 159.116928 50737.609375 170.061234 2388.719971 177.127777 14483.080078 187.110977 4145.200195 198.070679 4200.169922 204.138992 4126.180176 213.069275 89331.226562 213.089874 3474.02002 227.085236 9043.549805 234.021957 2881.679932 242.095718 18190.199219 246.122955 3037.340088 253.064163 18514.240234 267.09848 3222.780029 270.092224 4409.97998 308.164551 26060.269531 312.112 4164.279785 323.153564 4690.709961 324.137604 4442.620117 326.174896 3619.909912 336.160675 2929.129883 358.192078 5301.580078 366.161011 7506.029785 383.185883 27296.419922 400.212524 3040.98999 402.112915 10571.44043 488.659393 2666.98999 719.547729 3814.51001 725.856018 2807.610107 735.361938 4898.410156 753.374939 92886.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016271513 PEPMASS=416.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tomatidine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 INCHI=InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 INCHIAUX=XYNPYHXGMWJBLV-VXPJTDKGSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271513 SCANS=348 50.827019 96529.0 55.055111 253749.671875 58.06596 115341.132812 67.055061 685942.1875 69.070587 371860.59375 70.062248 224179.15625 70.065941 4008586.0 79.051331 106304.617188 79.054993 1008939.0625 81.07058 1895427.25 83.086433 337487.65625 84.956879 108596.273438 86.096947 233546.890625 91.054657 1245143.125 92.552277 1095776.875 93.07048 1802932.75 95.086113 2054927.5 96.081573 634122.25 97.065002 265637.375 97.101784 215448.828125 98.096962 260315.25 99.081032 146942.84375 103.055237 141867.671875 104.08551 414605.75 105.063316 271235.75 105.070297 4706584.5 105.077263 285144.3125 107.08596 4001621.75 109.101624 1772079.125 114.083832 135693.203125 114.091713 3159012.25 115.396187 129196.617188 117.070267 834962.0 119.085823 3621991.75 121.101448 2630905.75 122.096222 147261.34375 123.08065 228380.875 123.116982 761118.125 124.11232 5032210.0 125.096512 174528.84375 126.127937 6761600.5 126.137321 278841.875 127.112022 401253.59375 131.085602 1499736.75 133.101318 3411088.0 135.116913 2911837.5 137.095963 157578.765625 138.128448 154306.625 143.085648 378869.59375 144.138016 184913.453125 145.101166 4122491.25 147.116898 9799008.0 149.132584 1835403.875 150.12793 321919.6875 151.111786 765108.625 152.144119 146980.859375 157.101471 403995.9375 159.103455 270165.59375 159.116913 6485205.5 161.132477 48365644.0 163.111679 1696684.75 163.148407 166638.671875 164.143311 785490.375 165.127914 292737.6875 171.11676 885443.1875 173.132477 4196289.5 173.147324 223536.65625 175.148483 653913.0 177.126877 250908.125 185.132126 1262159.0 187.147751 1174326.0 189.164246 300306.15625 199.148102 2259394.0 201.163391 432473.5625 213.163864 1551308.25 215.178772 856734.5625 227.178558 690984.0625 255.210632 17579272.0 262.383026 137185.171875 273.221161 16434055.0 381.315887 171555.859375 398.341736 26608666.0 399.324738 395435.71875 416.202942 527375.4375 416.235626 1495497.625 416.262054 924960.0625 416.352142 204372672.0 416.444672 1266658.625 416.46759 1408377.5 416.502228 499973.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271514 PEPMASS=1034.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tomatine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1 INCHI=InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 INCHIAUX=REJLGAUYTKNVJM-SGXCCWNXSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271514 SCANS=349 53.376499 2350.800049 69.012154 3073.590088 71.013237 2853.530029 73.028969 12658.709961 73.589523 3435.870117 85.029022 24077.169922 91.039497 3707.550049 92.550591 21147.939453 97.02887 17653.689453 99.045372 3023.919922 105.07029 8004.169922 107.085297 3997.800049 115.039124 5402.399902 119.085732 4301.120117 124.112244 9863.160156 126.127899 8812.480469 127.039207 7169.240234 131.085663 3524.889893 133.101562 3869.22998 145.049591 10215.959961 145.101562 4049.949951 147.116821 12490.780273 148.026932 3664.820068 159.116165 8523.969727 161.132767 19927.550781 173.007324 3736.73999 177.017151 3453.629883 204.847687 3459.800049 255.211212 12542.900391 334.938385 3826.580078 362.44165 3824.280029 651.518677 3678.959961 1034.549072 7149.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016271515 PEPMASS=868.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=alpha-Solanine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C INCHI=InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1 INCHIAUX=ZGVSETXHNHBTRK-OTYSSXIJSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271515 SCANS=350 56.050308 10044.120117 63.396549 2316.409912 68.391777 2331.780029 69.070511 3564.02002 70.066093 3359.23999 71.049911 4536.720215 79.055061 2833.98999 81.070572 16076.269531 81.07457 2605.0 84.081284 3956.830078 85.029083 9361.959961 92.553627 12194.169922 95.085892 2694.340088 96.494339 6838.649902 96.500847 18377.560547 98.096962 191536.25 105.070473 3085.800049 109.101891 4814.240234 126.128014 11663.900391 133.101471 4316.879883 147.117279 3401.889893 150.127655 4154.930176 157.101761 8389.05957 159.116806 7526.540039 206.191925 4591.25 235.472244 2675.389893 259.870239 2856.889893 291.971375 2858.159912 366.317017 7402.509766 380.333679 12328.769531 382.313385 3526.649902 398.340973 65513.738281 523.623901 3330.120117 560.392456 4058.060059 706.456238 7357.52002 719.456665 4409.189941 722.443542 3741.419922 868.504883 347264.375 869.506165 8518.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016271516 PEPMASS=348.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,5-pentanediol (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H23FO3/c1-15(20(23)24-13-7-3-6-12-22)17-10-11-18(19(21)14-17)16-8-4-2-5-9-16/h2,4-5,8-11,14-15,22H,3,6-7,12-13H2,1H3 INCHIAUX=WLEPLZCNPAXRIU-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271516 SCANS=351 50.338181 1120.819946 63.132252 1310.77002 64.600922 1211.959961 65.868607 1531.180054 69.066788 1413.01001 69.07058 39787.890625 76.855209 1474.26001 87.080933 91576.953125 87.085732 1479.839966 90.977081 2453.51001 92.549347 6878.620117 105.091499 3507.550049 113.09597 1463.089966 118.891762 1316.420044 121.783821 1388.900024 128.106857 2429.040039 158.963272 3025.169922 167.343704 1627.119995 178.077148 2990.179932 179.085007 8671.389648 184.068024 2003.410034 199.091461 41839.941406 219.730133 1463.579956 250.201263 1733.73999 277.216461 1872.48999 295.225861 4681.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271517 PEPMASS=316.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_N,N-dimethylaminoethanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C)N(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H22FNO2/c1-13(19(22)23-14(2)21(3)4)16-10-11-17(18(20)12-16)15-8-6-5-7-9-15/h5-14H,1-4H3 INCHIAUX=HBHZCZODEKCODJ-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271517 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271517 SCANS=352 50.704269 27127.089844 52.443039 29746.320312 54.481709 26308.740234 60.014061 28810.730469 67.836143 30164.390625 70.065804 243122.296875 72.081482 7630282.0 73.029068 180370.59375 83.754379 39286.910156 90.091904 1018602.9375 92.548088 113918.976562 92.554382 77950.367188 103.054283 49301.539062 121.045273 56804.308594 126.668678 30241.080078 159.060776 47085.488281 171.059921 53237.070312 177.069962 153556.53125 178.065018 25349.019531 178.077377 1388311.125 179.072479 28737.679688 179.08522 3276956.25 183.060272 507931.46875 184.067963 1300087.75 197.07608 720154.25 197.09584 108706.140625 199.054062 104742.53125 199.076691 171204.984375 199.091492 13506395.0 256.08902 101005.71875 271.112335 8644651.0 316.170166 6481968.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271518 PEPMASS=337.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-methylpyrimidin-5-ol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ncc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cn1 INCHI=InChI=1S/C20H17FN2O2/c1-13(20(24)25-17-11-22-14(2)23-12-17)16-8-9-18(19(21)10-16)15-6-4-3-5-7-15/h3-13H,1-2H3 INCHIAUX=YBUJQPLDNSIFPP-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271518 SCANS=353 50.051842 1158.430054 52.947338 1059.98999 81.276222 1614.160034 92.55014 8429.040039 111.055542 62000.230469 118.467857 1356.790039 135.099716 2377.340088 199.091125 4156.779785 280.236664 1535.02002 294.181824 1521.359985 337.071869 1825.150024 358.227112 1383.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016271519 PEPMASS=288.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_ethanolamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCN)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H18FNO2/c1-12(17(20)21-10-9-19)14-7-8-15(16(18)11-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10,19H2,1H3 INCHIAUX=PCORRFJEQMYQNN-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271519 SCANS=354 51.40691 1033.75 62.06086 38886.398438 65.334282 1261.089966 73.158699 1241.430054 81.714569 1319.589966 86.096817 2561.379883 92.549927 2418.030029 98.65844 1269.310059 103.054024 1509.099976 111.936752 1309.680054 118.381126 1623.27002 121.044884 2414.870117 121.318382 1261.640015 126.552811 1512.439941 129.10199 2479.139893 143.718735 1381.079956 144.080643 1836.0 146.256943 1785.420044 171.059967 1586.180054 177.069107 5182.240234 178.077316 36781.921875 179.085144 79631.8125 183.060486 15215.30957 184.067978 29595.390625 184.083435 2722.48999 197.076065 18869.099609 197.094315 3062.929932 199.091446 358386.40625 243.111786 3453.040039 243.149414 4983.149902 264.834839 1698.199951 270.129028 9462.950195 271.11261 23048.289062 283.182465 1427.130005 288.138824 23885.039062 288.169617 5953.640137 288.20108 2570.649902 292.85614 1434.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016271520 PEPMASS=288.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_ethanolamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCN)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H18FNO2/c1-12(17(20)21-10-9-19)14-7-8-15(16(18)11-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10,19H2,1H3 INCHIAUX=PCORRFJEQMYQNN-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271520 SCANS=355 59.541561 69404.632812 62.060822 5828279.5 62.06411 213196.984375 62.46199 78262.109375 92.548973 197371.890625 92.554153 143832.140625 95.619713 85387.5625 103.054314 179499.421875 117.441078 74207.34375 121.0448 334483.0625 142.905167 82472.039062 143.891434 82232.59375 153.069611 187445.484375 153.571884 83072.0 159.060165 279705.15625 160.042206 85199.757812 166.077393 128603.257812 171.060287 304395.875 177.069565 742288.625 178.061325 93888.609375 178.077362 6048387.0 178.093536 153765.015625 179.085144 12848409.0 183.060196 2148937.75 184.051224 184721.71875 184.068024 5474278.0 195.079666 127176.96875 197.061569 60896.980469 197.075943 2571074.0 197.095596 336102.9375 198.082535 114923.90625 199.052704 373740.15625 199.0914 58758272.0 200.174576 83252.96875 270.101013 111656.703125 270.128021 1480884.875 271.112244 3878842.5 271.14212 155626.765625 288.138672 3924773.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271521 PEPMASS=288.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_ethanolamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCN)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H18FNO2/c1-12(17(20)21-10-9-19)14-7-8-15(16(18)11-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10,19H2,1H3 INCHIAUX=PCORRFJEQMYQNN-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271521 SCANS=356 51.692902 1280.839966 56.80772 1394.390015 62.060871 34889.339844 66.622147 1407.180054 73.028748 1504.119995 73.645927 1178.719971 86.096939 4774.109863 92.549782 4070.209961 112.075821 1920.300049 117.07003 1499.650024 121.044739 3054.909912 129.102219 1755.530029 149.065231 1614.449951 153.09108 1593.699951 156.149841 1567.469971 169.043762 1361.189941 170.164734 1668.550049 171.059799 3903.350098 172.132919 2481.959961 177.069733 5762.959961 178.077286 60258.96875 179.085144 114076.65625 179.118088 3534.610107 183.060043 20657.509766 184.067947 45755.859375 188.069031 1852.339966 197.076202 21483.650391 197.094543 4132.870117 198.08342 2406.98999 199.053925 2962.899902 199.0914 498291.1875 200.094162 2561.219971 213.10611 3773.389893 243.111954 5402.689941 243.149063 4572.259766 270.128235 4699.890137 271.112305 141356.609375 288.138824 15250.969727 288.170074 6850.930176 289.202789 3052.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016271522 PEPMASS=490.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2,6-diphenylphenol (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C33H25FO2/c1-23(27-20-21-28(31(34)22-27)24-12-5-2-6-13-24)33(35)36-32-29(25-14-7-3-8-15-25)18-11-19-30(32)26-16-9-4-10-17-26/h2-23H,1H3 INCHIAUX=GOGRDGZECLSLHR-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271522 SCANS=357 52.259781 1514.920044 59.831951 1553.75 64.570702 1624.589966 72.239258 1708.640015 92.54892 18715.210938 92.555344 3958.48999 113.481018 1720.920044 119.45932 1784.390015 131.034363 2290.399902 153.436188 1683.300049 177.069702 3991.590088 178.077469 24709.580078 179.085144 61087.628906 183.060089 10605.950195 184.067993 26420.970703 197.075577 13035.519531 199.091354 412720.59375 229.06218 2304.350098 229.10144 5947.27002 247.111526 18768.410156 273.090271 2894.810059 289.239258 2008.680054 369.988983 2246.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016271523 PEPMASS=359.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,7-heptanediol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H27FO3/c1-17(22(25)26-15-9-4-2-3-8-14-24)19-12-13-20(21(23)16-19)18-10-6-5-7-11-18/h5-7,10-13,16-17,24H,2-4,8-9,14-15H2,1H3 INCHIAUX=QQBMHCQKCRZTCW-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271523 SCANS=358 55.05513 7385.390137 69.070457 1765.180054 73.091568 1496.900024 84.52845 1390.199951 86.096878 1674.98999 88.022163 1844.23999 92.551559 3111.629883 97.101532 20156.75 107.390846 1407.469971 112.075943 8081.470215 115.111542 2452.48999 116.052856 4416.850098 129.102127 12433.530273 144.080643 5318.040039 178.076797 4678.390137 178.476227 1609.290039 179.085434 11641.30957 184.067307 4475.839844 186.090851 13171.530273 197.076859 2324.780029 198.650558 1611.930054 199.091461 75386.609375 212.061996 1554.109985 231.968811 1452.410034 243.149094 28071.519531 245.009811 1491.849976 247.243256 1646.719971 268.096161 2027.880005 286.105835 1877.109985 288.206451 19760.650391 359.244202 3108.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016271524 PEPMASS=376.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,7-heptanediol (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H27FO3/c1-17(22(25)26-15-9-4-2-3-8-14-24)19-12-13-20(21(23)16-19)18-10-6-5-7-11-18/h5-7,10-13,16-17,24H,2-4,8-9,14-15H2,1H3 INCHIAUX=QQBMHCQKCRZTCW-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271524 SCANS=359 52.43586 1611.400024 55.055092 66993.046875 63.291962 1711.72998 69.07058 16014.589844 72.081657 1479.76001 84.081207 2154.209961 86.096939 7901.439941 90.58374 1690.569946 92.546654 2428.340088 92.553146 6817.370117 97.101562 251285.90625 103.054604 2661.590088 115.103737 4244.459961 115.111923 75823.929688 133.122452 2140.949951 135.162399 2038.77002 137.32547 1699.410034 156.137863 2054.23999 156.149338 5940.180176 171.060059 2846.719971 177.069641 3767.360107 178.077393 26224.179688 179.08519 87737.117188 179.100998 3873.379883 183.059418 11103.730469 184.068069 32672.990234 192.502701 1778.709961 197.076019 18788.060547 197.094604 4033.97998 199.053055 5971.399902 199.091461 917201.0 211.092667 2108.929932 245.096878 39269.949219 286.122864 2648.77002 295.184875 2238.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016271525 PEPMASS=405.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-(1-piperazino)phenol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1cccc(N2CCNCC2)c1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C25H25FN2O2/c1-18(20-10-11-23(24(26)16-20)19-6-3-2-4-7-19)25(29)30-22-9-5-8-21(17-22)28-14-12-27-13-15-28/h2-11,16-18,27H,12-15H2,1H3 INCHIAUX=XZHVWGYTGYROHI-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271525 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271525 SCANS=360 56.050251 36274.160156 65.039299 21726.720703 70.065697 29980.859375 77.039803 29913.220703 85.07679 13004.69043 91.054604 46302.738281 92.549316 80017.617188 93.090668 10502.799805 94.041718 20979.220703 103.054611 101433.773438 106.065353 23351.070312 107.048943 17352.630859 108.080971 47849.808594 118.064903 16301.450195 119.072731 11675.269531 120.044632 49900.878906 121.044792 160455.265625 122.060112 223574.125 133.043991 20880.419922 134.05986 463508.0 134.070053 21721.230469 134.096542 14114.55957 135.06781 25434.949219 136.023529 12747.950195 136.053787 39090.558594 136.075546 4764537.5 136.097031 29938.689453 147.067764 25212.900391 148.075638 176770.71875 149.070541 42971.210938 151.054672 15172.049805 152.061279 22780.380859 153.069153 57056.640625 159.059647 80139.703125 160.075317 36021.640625 162.091232 311187.03125 163.084976 17141.349609 164.069275 22124.269531 165.069504 41218.308594 166.078186 70599.617188 170.052429 22118.839844 171.060089 158045.171875 176.061508 19263.160156 177.069931 396391.34375 177.089127 28325.380859 177.102005 1633652.25 178.065582 49532.050781 178.077454 2726682.0 178.110214 19818.830078 179.053696 22168.789062 179.059784 33519.269531 179.067841 30448.759766 179.085526 5956406.5 179.117599 22707350.0 179.143585 113576.851562 179.150513 126330.523438 179.159912 48847.539062 179.179855 22687.720703 183.060135 1064811.0 184.067978 2503251.0 195.080093 54246.769531 196.068176 47943.25 197.061966 20809.099609 197.076202 1189587.125 197.095703 193567.96875 198.083359 51515.351562 199.031174 39315.011719 199.041763 62804.710938 199.053253 202865.0625 199.061096 153862.578125 199.091507 25197630.0 199.141281 59698.199219 199.163773 14880.469727 199.172592 18081.490234 207.092392 32387.320312 270.12854 166354.765625 296.144104 330993.09375 362.108215 29154.359375 362.154297 965249.0 362.201263 16667.400391 372.443146 14731.929688 405.086792 36941.851562 405.196655 4768443.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271526 PEPMASS=328.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_piperidin-4-ol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC1CCNCC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-14(20(23)24-17-9-11-22-12-10-17)16-7-8-18(19(21)13-16)15-5-3-2-4-6-15/h2-8,13-14,17,22H,9-12H2,1H3 INCHIAUX=ONZPAJZUEHFPCD-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271526 SCANS=361 56.050209 401711.28125 66.352089 80223.507812 82.065208 88349.796875 83.690033 82435.398438 84.073921 116576.3125 84.081337 7883817.0 84.088707 135237.90625 84.454483 113977.640625 92.550507 696389.5 93.470871 96798.992188 102.09166 16357604.0 121.044724 269124.625 171.060394 228365.765625 177.070114 480928.84375 178.064484 85405.828125 178.077332 3059227.75 179.08522 8366087.5 183.059998 1323590.125 184.068069 3207396.75 197.076248 1773980.25 197.09465 240333.359375 198.082901 92560.65625 199.054092 250420.1875 199.091461 40136504.0 211.5159 112300.328125 240.118835 215794.25 268.113007 494171.78125 310.159515 2195924.0 328.170013 21999330.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271527 PEPMASS=328.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_piperidin-4-ol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC1CCNCC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-14(20(23)24-17-9-11-22-12-10-17)16-7-8-18(19(21)13-16)15-5-3-2-4-6-15/h2-8,13-14,17,22H,9-12H2,1H3 INCHIAUX=ONZPAJZUEHFPCD-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271527 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271527 SCANS=362 55.055069 207634.875 56.05032 936637.25 67.054947 488890.15625 77.409683 116965.84375 82.065788 181561.328125 84.081337 19151890.0 84.121277 97320.453125 85.065422 678998.4375 88.55793 116392.117188 92.550331 959155.625 100.076149 401942.75 102.077698 477764.0 102.080391 391421.96875 102.091682 70973728.0 102.102867 415404.875 102.105698 541894.625 102.109673 153645.234375 102.121452 120759.773438 103.054413 259729.609375 121.0448 473387.75 130.672806 117147.546875 153.069077 177574.09375 159.059921 344172.3125 166.077713 181492.828125 171.060211 355540.8125 177.069672 1174120.75 178.065704 170809.796875 178.077423 8565620.0 179.072937 287013.1875 179.085236 18203332.0 183.060196 3056920.75 184.051208 252752.015625 184.068039 7256893.0 184.085083 155976.078125 185.077255 116694.28125 196.068359 174223.9375 197.061691 77467.46875 197.076126 3546514.75 197.095276 514359.59375 199.053116 455514.5 199.091492 68088568.0 199.111572 198492.640625 211.518845 100991.726562 299.658691 110031.890625 310.159546 3345862.0 328.170105 34746200.0 328.249756 226291.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271528 PEPMASS=395.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCOCCOCCCl)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H24ClFO4/c1-16(21(24)27-14-13-26-12-11-25-10-9-22)18-7-8-19(20(23)15-18)17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3 INCHIAUX=JXLSOYRWHGNWMU-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271528 SCANS=363 54.33881 1271.140015 70.883324 1347.73999 73.029007 3069.139893 92.550049 8856.509766 107.026337 1943.75 114.858063 1515.27002 151.05217 1834.310059 174.965881 1945.219971 178.077057 9233.700195 179.085251 25772.439453 183.060287 5142.759766 184.06749 10693.080078 197.075882 4575.890137 199.091446 116226.3125 211.353653 1721.359985 224.830627 1644.189941 236.302368 1681.560059 255.05101 1677.680054 271.112152 100013.601562 271.142181 3730.48999 413.08139 1905.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016271529 PEPMASS=412.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCOCCOCCCl)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H24ClFO4/c1-16(21(24)27-14-13-26-12-11-25-10-9-22)18-7-8-19(20(23)15-18)17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3 INCHIAUX=JXLSOYRWHGNWMU-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271529 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271529 SCANS=364 51.409458 26921.339844 60.92028 33918.839844 63.000401 372444.21875 67.776894 93312.296875 72.70974 30193.619141 73.029137 298218.25 73.894203 34122.429688 77.039452 34339.089844 92.548393 142311.90625 92.554604 59416.238281 103.054161 56868.179688 106.340042 33046.011719 107.026154 540601.0 121.044456 77832.203125 151.051895 606118.3125 153.070129 47161.449219 159.060471 57506.769531 166.078888 40726.75 169.062149 152366.484375 171.059784 99853.507812 177.069473 174145.3125 178.077164 1366485.5 179.085159 4197564.0 183.060257 527396.1875 184.051392 60930.660156 184.067917 1475938.5 195.079056 40014.878906 197.07637 961395.9375 197.095871 168489.96875 198.083023 34792.179688 199.091431 22425110.0 199.129074 121827.03125 256.08844 98994.773438 271.050934 218397.859375 271.065704 142058.75 271.112274 30040554.0 271.173065 210145.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016271530 PEPMASS=328.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC1CCCN1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-14(20(23)24-13-17-8-5-11-22-17)16-9-10-18(19(21)12-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17,22H,5,8,11,13H2,1H3 INCHIAUX=VQHRUKROFCUGJT-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271530 SCANS=365 56.050209 401711.28125 66.352089 80223.507812 82.065208 88349.796875 83.690033 82435.398438 84.073921 116576.3125 84.081337 7883817.0 84.088707 135237.90625 84.454483 113977.640625 92.550507 696389.5 93.470871 96798.992188 102.09166 16357604.0 121.044724 269124.625 171.060394 228365.765625 177.070114 480928.84375 178.064484 85405.828125 178.077332 3059227.75 179.08522 8366087.5 183.059998 1323590.125 184.068069 3207396.75 197.076248 1773980.25 197.09465 240333.359375 198.082901 92560.65625 199.054092 250420.1875 199.091461 40136504.0 211.5159 112300.328125 240.118835 215794.25 268.113007 494171.78125 310.159515 2195924.0 328.170013 21999330.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271531 PEPMASS=328.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC1CCCN1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-14(20(23)24-13-17-8-5-11-22-17)16-9-10-18(19(21)12-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17,22H,5,8,11,13H2,1H3 INCHIAUX=VQHRUKROFCUGJT-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271531 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271531 SCANS=366 55.055069 207634.875 56.05032 936637.25 67.054947 488890.15625 77.409683 116965.84375 82.065788 181561.328125 84.081337 19151890.0 84.121277 97320.453125 85.065422 678998.4375 88.55793 116392.117188 92.550331 959155.625 100.076149 401942.75 102.077698 477764.0 102.080391 391421.96875 102.091682 70973728.0 102.102867 415404.875 102.105698 541894.625 102.109673 153645.234375 102.121452 120759.773438 103.054413 259729.609375 121.0448 473387.75 130.672806 117147.546875 153.069077 177574.09375 159.059921 344172.3125 166.077713 181492.828125 171.060211 355540.8125 177.069672 1174120.75 178.065704 170809.796875 178.077423 8565620.0 179.072937 287013.1875 179.085236 18203332.0 183.060196 3056920.75 184.051208 252752.015625 184.068039 7256893.0 184.085083 155976.078125 185.077255 116694.28125 196.068359 174223.9375 197.061691 77467.46875 197.076126 3546514.75 197.095276 514359.59375 199.053116 455514.5 199.091492 68088568.0 199.111572 198492.640625 211.518845 100991.726562 299.658691 110031.890625 310.159546 3345862.0 328.170105 34746200.0 328.249756 226291.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271532 PEPMASS=387.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,9-nonanediol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCCCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H31FO3/c1-19(24(27)28-17-11-6-4-2-3-5-10-16-26)21-14-15-22(23(25)18-21)20-12-8-7-9-13-20/h7-9,12-15,18-19,26H,2-6,10-11,16-17H2,1H3 INCHIAUX=FBNGYBOUTFGQGM-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271532 SCANS=367 54.33646 1470.0 55.055119 15123.950195 57.070671 10670.780273 59.855019 1613.52002 62.20932 1412.079956 63.554901 1426.040039 65.593063 1343.689941 67.054817 1995.160034 69.070602 111595.179688 83.086067 56254.628906 92.548843 2681.530029 92.553886 2949.100098 97.101387 1999.959961 121.045387 3259.48999 125.132553 12880.230469 129.101593 2415.23999 143.142807 5861.870117 159.060196 3387.949951 168.052643 2366.610107 171.058746 2272.139893 177.06958 6287.299805 178.077271 52487.421875 179.08519 131998.4375 183.060211 18853.439453 184.067871 50732.789062 197.075684 27399.519531 197.093155 2748.169922 199.091415 830824.0625 245.097519 11047.959961 315.944641 1761.589966 380.753204 1844.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016271533 PEPMASS=404.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,9-nonanediol (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCCCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H31FO3/c1-19(24(27)28-17-11-6-4-2-3-5-10-16-26)21-14-15-22(23(25)18-21)20-12-8-7-9-13-20/h7-9,12-15,18-19,26H,2-6,10-11,16-17H2,1H3 INCHIAUX=FBNGYBOUTFGQGM-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271533 SCANS=368 54.220951 2311.320068 55.055069 22817.570312 57.07074 21935.740234 60.000259 2496.459961 64.978058 3978.719971 67.054863 6030.02002 68.834007 2721.179932 69.066772 5353.620117 69.070602 220422.765625 69.471123 2499.439941 83.086121 123267.859375 90.97699 10607.719727 92.547813 5620.669922 92.553749 7693.779785 97.101517 5254.890137 121.044693 4026.399902 125.1325 67866.117188 130.131454 3367.889893 143.143112 32642.259766 158.964142 18277.630859 177.069489 9146.860352 178.077301 48640.570312 179.085281 173100.3125 183.060074 21968.140625 184.067947 57085.339844 197.076111 36991.808594 197.09433 7843.379883 199.052872 10518.290039 199.091507 1700104.0 245.09668 91055.101562 315.057373 3380.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016271534 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=7-hydroxycoumarine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1ccc2C=CC(=O)Oc2c1 INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271534 SCANS=369 50.118408 1869.300049 51.023861 1923.170044 55.018749 2860.179932 65.039337 9847.30957 68.997871 9028.629883 77.039467 5044.25 79.054787 14215.990234 79.584793 2338.449951 85.907501 2327.47998 86.097099 2997.310059 89.039398 4275.25 91.054718 313964.59375 92.551842 8213.879883 95.049461 25799.160156 105.044899 5481.72998 106.672684 2666.679932 107.034019 6417.259766 107.049423 893982.5 107.064262 6148.930176 111.091927 5078.950195 114.11525 7458.060059 116.966454 3595.879883 119.049263 620296.75 135.03363 2801.0 135.043854 83491.273438 135.05249 2297.47998 137.017395 9655.75 139.981659 4534.350098 140.02951 8811.019531 162.985413 7097.129883 163.001862 12745.549805 163.010086 31495.960938 163.016006 22261.169922 163.038742 5422916.5 163.06076 35924.898438 163.067017 33202.570312 163.084213 9456.959961 163.099838 4737.52002 170.165207 3000.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016271535 PEPMASS=222.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=6-bromo-2-naphthol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1ccc2cc(Br)ccc2c1 INCHI=InChI=1S/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H INCHIAUX=YLDFTMJPQJXGSS-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271535 SCANS=370 53.82291 1194.390015 54.863491 1195.22998 69.109352 1230.780029 69.796432 1369.689941 70.118927 1360.869995 72.93309 1282.589966 86.096832 1717.51001 92.550743 3917.659912 112.966537 3265.620117 115.053833 7460.560059 116.062309 11306.030273 121.336403 1460.660034 130.977066 2485.75 144.033005 6447.970215 144.056808 887713.1875 144.079987 5957.689941 151.05722 1389.339966 158.972061 4840.649902 163.038757 8117.200195 168.877182 1587.880005 222.974991 46799.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016271536 PEPMASS=169.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OCCOCCOCCCl INCHI=InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2 INCHIAUX=KECMLGZOQMJIBM-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271536 SCANS=371 50.957081 2912.550049 52.924961 3323.959961 55.903858 2774.01001 56.922611 2672.919922 58.581478 2711.73999 63.000389 1674867.875 63.00288 32083.300781 63.005611 7459.580078 63.007252 12504.429688 63.04451 3065.840088 79.336693 3136.129883 89.060204 448396.96875 92.547943 4077.939941 92.552879 6895.910156 100.024597 7869.100098 100.75457 2981.590088 104.026192 9383.0 107.026047 696973.6875 107.070168 15856.660156 113.060226 3783.840088 118.034813 8083.379883 125.036377 40970.671875 128.019043 25403.880859 130.086182 5036.72998 136.045288 6120.100098 141.054031 6791.069824 143.707947 3485.820068 146.029266 23894.130859 148.051895 7157.549805 149.671875 3861.629883 151.052078 43464.480469 164.040375 4500.720215 169.048126 8675.950195 169.061829 22595.109375 169.586487 4452.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016271537 PEPMASS=222.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=7-bromo-2-naphthol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1ccc2ccc(Br)cc2c1 INCHI=InChI=1S/C10H7BrO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,12H INCHIAUX=VWSBGGRCEQOTNU-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271537 SCANS=372 53.82291 1194.390015 54.863491 1195.22998 69.109352 1230.780029 69.796432 1369.689941 70.118927 1360.869995 72.93309 1282.589966 86.096832 1717.51001 92.550743 3917.659912 112.966537 3265.620117 115.053833 7460.560059 116.062309 11306.030273 121.336403 1460.660034 130.977066 2485.75 144.033005 6447.970215 144.056808 887713.1875 144.079987 5957.689941 151.05722 1389.339966 158.972061 4840.649902 163.038757 8117.200195 168.877182 1587.880005 222.974991 46799.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016271538 PEPMASS=152.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-ethyl-2-pyridineethanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(CCO)nc1 INCHI=InChI=1S/C9H13NO/c1-2-8-3-4-9(5-6-11)10-7-8/h3-4,7,11H,2,5-6H2,1H3 INCHIAUX=OUJMXIPHUCDRAS-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271538 SCANS=373 53.25782 1127.079956 62.963848 1217.969971 67.081093 1191.040039 74.060806 3136.959961 77.983047 1519.670044 79.021843 4052.27002 79.054909 4373.970215 91.054901 1701.26001 92.551048 7088.850098 93.057587 1934.0 95.049652 1362.589966 104.049461 2098.27002 106.065407 19966.769531 113.040497 2921.25 118.065407 4588.540039 119.073013 210366.59375 121.088463 11341.280273 121.122864 4806.830078 124.075813 9966.44043 126.650108 1602.650024 129.102005 4129.870117 134.038971 5748.990234 134.069305 4500.850098 134.075195 12493.480469 134.079483 12006.040039 134.096283 1741739.5 134.113098 6728.290039 134.117676 12009.259766 134.136078 1893.579956 134.592209 1608.359985 152.049896 9008.080078 152.081451 14456.740234 152.086456 12211.620117 152.106766 1719661.625 152.127502 5079.890137 152.132751 13924.330078 152.147049 2860.209961 152.155792 1723.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016271539 PEPMASS=320.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-proline (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO4/c1-11(2)16(20)14-8-6-13(7-9-14)12(3)17(21)19-10-4-5-15(19)18(22)23/h6-9,11-12,15-16,20H,4-5,10H2,1-3H3,(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=BCAUFJIKBDBVIQ-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271539 SCANS=374 51.311852 147656.609375 52.5508 132617.78125 53.03986 181978.75 54.548969 153288.765625 55.055382 196741.6875 61.352291 161241.75 62.5261 162750.734375 63.679401 160396.375 70.065933 28588402.0 71.049927 3493481.25 73.06562 314600.9375 77.466469 159137.984375 79.054962 747438.875 87.179359 196164.953125 91.054741 2147953.0 92.549744 426019.5625 92.555107 402900.71875 92.614441 211810.921875 93.070648 533219.5 95.049782 197388.671875 95.310509 185656.671875 103.055328 224018.4375 105.05999 297510.1875 105.07029 21431738.0 107.049561 1712012.625 107.085823 718542.4375 108.399818 193392.390625 114.055344 2110381.0 115.054092 208058.671875 116.039436 311148.84375 116.053703 751333.875 116.057777 527032.5 116.070923 114077432.0 116.087738 741308.3125 117.070213 4133716.5 119.085564 1072588.25 121.064919 757349.0 124.60675 180939.46875 131.085709 721826.1875 133.064774 331006.59375 133.101135 715503.0 134.072678 15958392.0 134.337845 192068.0 135.080399 2997309.25 145.064926 309612.15625 155.012054 183103.125 159.116837 40863476.0 161.132385 295388.4375 177.0952 487189.65625 177.127365 75972816.0 177.159378 582406.4375 186.985397 205876.125 187.111969 907081.5 202.122986 435619.0 211.51178 199291.171875 220.509949 248954.21875 248.126984 280724.84375 256.144531 321337.125 256.169373 3859734.0 274.178925 604430.9375 284.162842 394606.78125 302.174835 23818344.0 302.202087 435395.65625 320.185577 3758212.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271540 PEPMASS=320.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-proline (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO4/c1-11(2)16(20)14-8-6-13(7-9-14)12(3)17(21)19-10-4-5-15(19)18(22)23/h6-9,11-12,15-16,20H,4-5,10H2,1-3H3,(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=BCAUFJIKBDBVIQ-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271540 SCANS=375 55.055309 203476.6875 70.065933 10859450.0 71.049942 910461.125 72.432114 53028.800781 73.06572 75150.023438 79.054932 252904.890625 81.070663 70408.539062 86.822037 57861.960938 88.355232 55848.308594 91.054909 981507.0 92.551933 574994.5 93.070557 126937.078125 103.055122 68589.0 105.070312 5577337.0 107.049553 511827.5625 107.086159 230060.34375 114.055206 985239.375 115.054901 116127.132812 116.053864 234139.78125 116.057793 226945.75 116.070908 41524616.0 116.087997 258208.546875 116.092644 98444.570312 117.070084 2656772.0 119.085953 260727.21875 121.065063 218584.921875 129.069824 66581.882812 130.077286 101262.679688 131.085709 618887.4375 133.064926 133605.9375 133.100983 153710.703125 134.072662 4665757.5 135.080551 856253.3125 144.093338 158913.125 145.065231 88552.46875 159.089844 195490.75 159.116821 27201038.0 161.131729 90548.039062 177.12735 20610698.0 187.112045 207046.875 187.49614 59825.0 197.139221 59245.691406 256.16925 1416344.125 284.16571 126569.171875 302.174866 7275531.5 302.211639 106925.09375 320.185669 490392.53125 344.508972 70346.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016271541 PEPMASS=342.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-proline (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO4/c1-11(2)16(20)14-8-6-13(7-9-14)12(3)17(21)19-10-4-5-15(19)18(22)23/h6-9,11-12,15-16,20H,4-5,10H2,1-3H3,(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=BCAUFJIKBDBVIQ-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271541 SCANS=376 59.085911 4442.379883 64.090157 5342.22998 76.370064 5441.450195 85.541 11878.580078 91.872063 4952.669922 92.04763 7791.649902 92.549057 6594.220215 92.553947 13746.780273 120.065567 8053.299805 123.19117 5491.060059 135.025925 7276.259766 136.029709 6018.140137 138.052765 17752.230469 159.116013 26993.570312 160.11972 9541.419922 176.115677 11759.55957 187.111984 18405.699219 222.70401 6402.740234 244.138702 6145.029785 245.114685 456740.34375 307.117645 11389.230469 314.172455 14684.719727 324.157928 58079.589844 325.130402 11810.269531 342.082001 16951.380859 342.167419 2553150.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271542 PEPMASS=342.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-proline (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO4/c1-11(2)16(20)14-8-6-13(7-9-14)12(3)17(21)19-10-4-5-15(19)18(22)23/h6-9,11-12,15-16,20H,4-5,10H2,1-3H3,(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=BCAUFJIKBDBVIQ-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271542 SCANS=377 51.379559 22279.060547 55.656151 19057.099609 71.239777 21254.25 73.586418 21009.039062 85.540253 33134.78125 92.047562 61283.078125 92.553268 41390.261719 120.153542 21171.699219 129.312088 22730.880859 138.052673 275062.125 145.064392 41963.949219 145.441162 24180.419922 159.114914 27100.679688 187.111694 289173.46875 227.104111 73623.046875 245.114777 2780319.5 314.173248 117272.351562 324.156891 1353136.375 339.825165 24314.970703 342.08139 177630.03125 342.167511 25434660.0 342.234344 118598.09375 342.254242 164193.1875 360.178589 53441.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271543 PEPMASS=337.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO4/c1-11(2)16(20)14-8-6-13(7-9-14)12(3)17(21)19-10-4-5-15(19)18(22)23/h6-9,11-12,15-16,20H,4-5,10H2,1-3H3,(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=BCAUFJIKBDBVIQ-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271543 SCANS=378 55.05526 51516.761719 56.816799 13283.969727 60.0662 13636.150391 67.064018 12594.429688 70.065933 3302212.0 71.049896 331016.8125 73.956177 15669.349609 75.542603 20907.599609 79.055054 53473.171875 81.070679 35190.660156 91.054771 262180.0625 92.553253 122958.960938 93.070152 35759.320312 94.509911 15025.0 105.070297 1564112.75 107.049477 160334.71875 107.086113 58708.101562 114.055321 344670.3125 115.054428 29497.830078 116.053703 116291.796875 116.057709 61308.011719 116.070908 14930448.0 116.087669 81023.898438 117.070137 784372.5625 119.085777 99682.8125 121.065262 59149.179688 131.085495 164460.953125 133.06488 28265.710938 133.101395 45291.28125 134.057526 23024.269531 134.072693 1221417.375 135.080536 295582.34375 144.093567 35880.171875 145.064926 39431.859375 149.132019 23566.380859 159.089874 78671.132812 159.116821 9343282.0 161.132278 23770.050781 177.12735 6456165.0 187.112045 54058.148438 189.312866 15735.610352 225.277527 17397.560547 232.901642 15857.599609 245.237671 14008.240234 245.84079 14620.009766 256.141205 24572.779297 256.169342 1032404.125 256.197052 28482.550781 274.180145 24057.679688 284.165192 173868.0625 302.102386 81465.671875 302.116882 38351.511719 302.174866 11442299.0 302.230316 67172.8125 302.24585 83447.039062 320.185913 168287.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016271544 PEPMASS=324.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO5/c1-9(2)15(20)13-7-5-12(6-8-13)10(3)16(21)18-14(11(4)19)17(22)23/h5-11,14-15,19-20H,1-4H3,(H,18,21)(H,22,23)/t10?,11-,14+,15?/m1/s1 INCHIAUX=BADKXEKFFQIUAO-ZISVTKSWSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271544 SCANS=379 55.05508 127381.59375 55.05714 10203.410156 56.050388 363372.3125 57.034359 24429.369141 71.049942 228162.015625 73.065826 10539.570312 74.060806 1213266.375 77.039558 20386.220703 79.054993 85027.84375 81.070549 43969.800781 81.592697 10474.679688 84.044792 66289.84375 84.733643 11280.049805 91.05484 426840.96875 92.551514 64546.390625 92.827278 13874.610352 93.070511 44158.828125 102.055443 2917453.0 103.054451 17932.609375 105.060013 17969.300781 105.070297 1315233.875 107.049713 126314.40625 107.085838 59385.410156 115.054131 58552.960938 117.05806 17815.009766 117.070198 1339841.75 119.085831 220647.6875 120.065781 4900172.0 120.083656 28199.189453 121.065208 55965.988281 124.2155 12942.120117 128.062759 17596.830078 129.070068 63128.730469 130.07785 50750.359375 131.085709 338134.1875 133.065079 63324.140625 133.101273 40487.769531 134.072693 1229694.625 135.080612 215931.203125 143.085709 14354.400391 144.093246 70663.90625 145.065048 23676.009766 147.617676 12164.259766 149.132874 14429.80957 157.101364 13655.469727 159.065292 28714.380859 159.082001 35001.789062 159.08963 106089.859375 159.095123 97544.15625 159.116867 14216477.0 159.138733 50369.578125 159.144485 97554.59375 159.159927 23448.439453 160.120102 16779.019531 177.12738 4432832.5 183.099686 24236.779297 187.11142 29831.580078 210.072159 15413.129883 214.159607 37534.898438 218.372879 13751.44043 242.153549 16829.460938 244.331314 14768.980469 244.475571 15181.629883 254.099335 59621.871094 260.164276 323386.1875 260.191528 24349.279297 278.090912 25199.080078 288.159088 454220.3125 288.18399 11967.030273 306.169861 454166.28125 324.141327 38233.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016271545 PEPMASS=324.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO5/c1-9(2)15(20)13-7-5-12(6-8-13)10(3)16(21)18-14(11(4)19)17(22)23/h5-11,14-15,19-20H,1-4H3,(H,18,21)(H,22,23)/t10?,11-,14+,15?/m1/s1 INCHIAUX=BADKXEKFFQIUAO-ZISVTKSWSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271545 SCANS=380 55.055069 766771.5 55.057232 77009.429688 56.0504 2218461.75 57.03442 106629.617188 60.597389 65929.601562 71.049957 1363636.25 73.065781 68476.390625 74.060806 7781072.5 77.039459 148446.796875 79.054893 310243.4375 81.070557 373993.5625 84.045052 468741.15625 91.04998 50296.988281 91.054817 2424474.0 92.549431 502847.53125 92.556023 203359.625 92.895233 72405.273438 93.070518 318612.90625 102.055428 18390192.0 103.054749 117682.90625 105.070297 8129751.0 107.0495 634859.1875 107.085777 309958.1875 115.05468 400677.59375 116.061882 79257.273438 116.662407 90699.15625 117.058022 113655.25 117.070168 8485961.0 119.085739 1129716.75 120.065781 31946248.0 120.083443 222336.859375 121.065231 130184.09375 128.061981 95298.84375 129.070023 330473.4375 130.077866 299554.0 131.085602 1964924.125 131.095367 128944.507812 133.06488 320925.3125 133.101303 377594.75 134.072678 7052638.0 135.080505 1031322.3125 141.073441 91481.796875 144.092972 428316.46875 145.065338 115686.203125 153.082687 71453.460938 157.101379 84962.203125 159.073853 133972.953125 159.089432 567499.0 159.094894 432117.375 159.116852 90313096.0 159.137894 555867.625 159.144302 647597.875 159.168045 146628.71875 177.127365 27224590.0 187.111603 211604.578125 197.131454 83691.351562 214.158615 229709.90625 242.154022 176331.078125 260.16452 2197988.75 270.147095 141116.25 271.076447 85624.882812 288.15918 2891150.75 305.54953 79142.179688 306.169739 3296670.5 306.19928 76643.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016271546 PEPMASS=346.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO5/c1-9(2)15(20)13-7-5-12(6-8-13)10(3)16(21)18-14(11(4)19)17(22)23/h5-11,14-15,19-20H,1-4H3,(H,18,21)(H,22,23)/t10?,11-,14+,15?/m1/s1 INCHIAUX=BADKXEKFFQIUAO-ZISVTKSWSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271546 SCANS=381 54.99913 5210.290039 58.180309 4715.089844 68.674843 4126.669922 73.660187 4746.279785 75.405579 4413.22998 79.922493 4674.399902 83.898102 4306.930176 88.611679 4367.689941 89.460228 5578.209961 92.548683 8010.390137 92.554764 10363.089844 124.037689 4936.279785 142.047485 94985.296875 168.026871 9724.94043 178.22023 5183.410156 187.111816 11985.879883 220.295227 5728.529785 245.114975 83415.90625 266.1492 5704.189941 273.954071 5053.02002 284.161896 282389.0625 302.136017 29759.050781 305.154541 5682.5 310.142242 13436.070312 328.151855 258639.359375 328.183014 3602.889893 346.162262 1081835.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271547 PEPMASS=341.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO5/c1-9(2)15(20)13-7-5-12(6-8-13)10(3)16(21)18-14(11(4)19)17(22)23/h5-11,14-15,19-20H,1-4H3,(H,18,21)(H,22,23)/t10?,11-,14+,15?/m1/s1 INCHIAUX=BADKXEKFFQIUAO-ZISVTKSWSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271547 SCANS=382 51.80938 3372.310059 55.055012 41391.171875 56.04771 5353.160156 56.0504 125410.21875 56.237141 3826.5 57.03437 6944.27002 70.925941 3853.219971 71.049973 85334.960938 74.060822 419889.46875 74.064392 4441.580078 74.066887 7383.220215 74.543007 4940.259766 74.847832 4477.540039 78.047234 4189.0 79.054749 19578.830078 81.070511 16286.360352 84.044968 31452.509766 91.054832 130970.546875 92.062492 5268.620117 92.552467 22325.890625 93.070442 13053.790039 102.055443 1275095.375 105.059921 6628.990234 105.070297 479532.5 106.049942 10350.509766 107.049469 46481.210938 107.085854 19827.050781 115.05455 13011.070312 117.07019 388077.5625 119.085831 52645.519531 120.065781 2233830.0 120.083366 15839.799805 121.065079 10553.120117 123.132118 4463.160156 127.880234 4123.319824 129.069992 17357.289062 130.07785 12955.679688 131.085632 100793.09375 133.065292 7413.930176 133.101456 13857.759766 134.072693 383120.625 134.968765 4268.790039 135.080429 85233.28125 138.030212 4114.490234 144.093781 24736.080078 145.064941 5586.689941 157.101654 6667.0 159.081985 11752.450195 159.089355 33468.839844 159.095001 27114.509766 159.116852 5060466.0 159.138168 26928.140625 159.144135 34684.320312 160.119919 6989.490234 160.845856 4581.5 161.132965 8338.620117 177.095154 12630.879883 177.12738 1813396.25 177.159485 14465.269531 180.643005 4535.77002 187.111465 5932.899902 214.158997 10013.740234 236.879105 5940.410156 242.154327 7027.560059 260.16449 237258.53125 260.186707 3400.340088 270.148102 12948.950195 273.863464 4571.470215 288.159332 314838.21875 288.185089 4778.029785 292.155334 5854.790039 306.097321 7527.830078 306.169769 1451870.625 341.183624 9863.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016271548 PEPMASS=341.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO5/c1-9(2)15(20)13-7-5-12(6-8-13)10(3)16(21)18-14(11(4)19)17(22)23/h5-11,14-15,19-20H,1-4H3,(H,18,21)(H,22,23)/t10?,11-,14+,15?/m1/s1 INCHIAUX=BADKXEKFFQIUAO-ZISVTKSWSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271548 SCANS=383 52.318531 7583.22998 53.951038 7710.779785 54.46912 8519.230469 54.849419 7367.589844 55.055099 105301.210938 55.057541 9434.269531 56.047642 23128.189453 56.050381 414213.34375 56.291939 7776.600098 57.034382 15913.610352 65.039917 12237.05957 71.046227 18606.990234 71.049927 284842.75 73.065651 10943.839844 74.060806 1482681.0 74.064209 20415.230469 75.044701 11080.959961 77.039391 13921.589844 77.226593 8759.179688 79.054962 72850.53125 80.834038 9151.929688 81.070633 71600.320312 84.045174 85754.382812 91.050072 6388.200195 91.054779 461291.71875 92.062523 9251.959961 92.548401 17706.390625 92.553802 25636.140625 93.070503 58605.269531 102.041443 24734.310547 102.05542 4446217.0 102.066254 18570.189453 102.069481 36994.070312 103.054878 23824.619141 105.07029 1611190.125 107.049591 153075.703125 107.085968 65148.308594 115.05426 52052.058594 117.070168 1417774.5 119.085793 230254.1875 120.032578 14991.599609 120.065773 8066831.0 120.083679 63979.390625 121.065109 56290.988281 121.101761 10952.519531 124.557701 9147.280273 125.892799 10164.0 127.053749 9629.089844 128.062286 30356.570312 129.069962 40406.371094 130.077682 37904.160156 131.085556 354491.53125 133.065216 48947.171875 133.101028 63840.738281 134.072693 1260919.5 135.080521 268800.875 144.093628 93319.976562 145.065552 23150.380859 149.132675 10630.160156 157.101379 30339.359375 157.672501 10641.389648 159.066177 19032.619141 159.081329 48922.339844 159.089539 112070.671875 159.095032 113685.90625 159.116837 17866154.0 159.138336 66320.023438 159.144348 136062.890625 159.151993 41025.128906 159.159943 27127.630859 159.175629 15117.490234 160.120392 33160.910156 177.08606 19605.089844 177.12735 6247625.0 177.153152 33155.960938 177.159286 46717.648438 187.11174 38461.160156 197.383698 10464.549805 214.159424 46565.609375 218.928696 8936.830078 230.498856 10960.959961 242.153336 27642.230469 260.164337 759165.875 260.185913 12030.030273 270.147919 60408.589844 288.159241 1132222.25 289.140717 11630.280273 306.096344 25605.429688 306.169769 4598303.5 306.242065 38673.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016271549 PEPMASS=294.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4/c1-9(2)14(18)13-7-5-12(6-8-13)10(3)15(19)17-11(4)16(20)21/h5-11,14,18H,1-4H3,(H,17,19)(H,20,21)/t10?,11-,14?/m0/s1 INCHIAUX=DCEJCKOHWJGUBN-CVZZAPKMSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271549 SCANS=384 55.055111 1134633.5 59.161518 85533.703125 65.040047 72495.59375 71.049927 3124086.75 71.054008 125871.203125 73.065811 104534.320312 77.039619 136968.4375 79.054916 944251.8125 80.170883 82333.398438 81.070572 438687.46875 88.039963 732244.0 90.055557 21343646.0 91.054787 3707917.0 92.550613 680819.8125 93.070374 538539.1875 94.18235 87093.429688 103.054626 157063.21875 105.070297 16146429.0 107.049408 1635822.75 107.085693 776346.0 115.054237 543223.125 117.070168 10431556.0 119.076881 133611.046875 119.08577 5143035.5 119.094627 123623.203125 121.06485 443470.375 128.062042 173980.65625 129.07019 358102.84375 130.07785 262202.625 131.076187 165641.984375 131.085602 2426643.0 133.064682 504316.9375 133.101151 793330.6875 134.072662 13574948.0 135.080383 2824408.25 144.093369 553471.4375 145.026337 99895.726562 145.064819 660988.625 157.101349 206014.9375 159.081863 306937.625 159.089508 939109.5 159.094925 744320.3125 159.116821 136448992.0 159.138077 718791.0625 159.144363 970336.3125 160.12001 126748.023438 161.132248 489761.5625 177.095261 490845.8125 177.101639 333024.78125 177.127335 63340676.0 177.159302 433456.375 187.111664 1513852.875 230.153412 1221344.625 258.148376 517676.78125 276.159271 4827672.5 276.189545 226329.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016271550 PEPMASS=316.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4/c1-9(2)14(18)13-7-5-12(6-8-13)10(3)15(19)17-11(4)16(20)21/h5-11,14,18H,1-4H3,(H,17,19)(H,20,21)/t10?,11-,14?/m0/s1 INCHIAUX=DCEJCKOHWJGUBN-CVZZAPKMSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271550 SCANS=385 54.305721 2565.590088 56.430389 2697.209961 60.855862 2760.23999 79.037399 8565.459961 92.551529 26383.009766 104.679169 3453.050049 112.037117 14950.349609 123.080933 3674.649902 134.05188 3190.659912 138.017059 4309.299805 159.116882 14798.620117 160.120422 3174.810059 180.092514 3089.909912 186.09935 4768.740234 187.111511 18916.810547 226.120316 7031.160156 241.77536 3372.98999 244.130447 5511.970215 245.114685 213458.421875 270.147064 4691.740234 271.152069 6043.700195 298.141205 86884.671875 316.075836 14872.339844 316.151794 2118525.0 316.210449 10051.230469 316.228699 15059.070312 328.231567 3636.370117 334.162292 5598.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016271551 PEPMASS=311.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4/c1-9(2)14(18)13-7-5-12(6-8-13)10(3)15(19)17-11(4)16(20)21/h5-11,14,18H,1-4H3,(H,17,19)(H,20,21)/t10?,11-,14?/m0/s1 INCHIAUX=DCEJCKOHWJGUBN-CVZZAPKMSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271551 SCANS=386 50.09552 10906.919922 50.235531 7575.930176 51.024139 10354.830078 54.650539 9969.679688 55.052639 26467.800781 55.05497 132751.25 58.246639 9353.580078 60.045341 10661.570312 69.038773 15517.25 69.858963 8458.200195 70.54007 8653.19043 71.049927 555743.25 71.053947 19322.580078 71.086304 12651.980469 71.199707 7756.529785 73.065468 21823.400391 77.039467 28886.769531 79.054916 143622.359375 81.07058 63120.359375 88.039886 113609.148438 90.040642 16158.019531 90.043983 35986.75 90.055557 6280185.0 90.06443 40181.269531 90.067253 47774.609375 91.05014 7796.22998 91.054749 641497.25 92.549843 31213.810547 93.07045 85533.898438 103.054703 36916.800781 105.070282 3063578.5 106.05014 37820.261719 107.049454 331706.25 107.085716 105854.71875 115.054192 71980.132812 117.070137 1871873.25 119.076874 25786.960938 119.085762 898490.125 119.09462 23010.839844 121.065033 109530.953125 128.062698 31568.929688 129.069229 58685.871094 130.077667 33840.339844 131.085571 411187.9375 133.065109 66722.6875 133.101028 158953.578125 134.072647 2337081.0 135.08046 471968.03125 144.093124 82474.21875 145.065216 102398.828125 149.132782 24376.890625 157.101547 30368.300781 159.074127 29217.269531 159.081146 65592.9375 159.089523 187373.453125 159.09491 158712.734375 159.116821 28097996.0 159.138031 147625.203125 159.144409 214608.09375 159.151932 70431.078125 159.159866 33947.648438 159.16748 24218.070312 160.119934 189076.578125 160.31076 13232.269531 161.132187 108210.226562 177.077332 22163.449219 177.0858 27059.230469 177.095215 100374.40625 177.101562 69312.40625 177.127319 13829513.0 177.152939 83536.046875 177.15947 103534.953125 177.168274 35711.261719 178.130768 50577.480469 185.261063 12207.139648 187.111557 318173.8125 230.153854 694694.6875 234.112106 29469.019531 248.164474 32455.570312 258.148621 452620.625 262.143158 20215.439453 276.077332 18580.839844 276.159241 8452070.0 276.22168 62783.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016271552 PEPMASS=354.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271552 SCANS=387 55.05513 751046.8125 55.057598 69830.6875 56.05043 2293170.75 61.01152 1132897.0 71.049957 703475.875 74.024689 68323.59375 74.060966 100694.039062 79.055183 254042.1875 81.070557 399161.21875 85.028572 52256.640625 87.027046 267005.40625 91.054863 2429900.75 92.062851 83845.65625 92.552673 270472.03125 93.070473 181673.84375 102.055519 785471.875 103.054573 93180.273438 104.053352 15442464.0 105.037811 63119.988281 105.059982 74704.640625 105.070351 5010486.0 107.049828 355695.03125 107.086029 166617.859375 115.054604 405610.5625 117.070236 10096050.0 119.085747 264497.46875 121.06498 159700.4375 128.063141 70917.773438 129.069992 358457.125 130.077896 387932.3125 131.085709 1983976.25 131.093857 36113.609375 133.031937 7743180.0 133.064987 122723.648438 133.101379 136701.84375 134.072769 4214187.5 135.080658 684151.375 142.07814 69499.5 143.085953 143997.78125 144.093109 523643.09375 145.064865 76072.65625 150.033722 208942.890625 150.058456 25736552.0 157.101624 148726.625 159.065674 93793.867188 159.082092 204276.109375 159.089554 678503.9375 159.095123 531018.8125 159.116928 83164192.0 159.138824 417156.40625 159.144348 499826.625 159.152328 169115.625 159.159943 103323.023438 160.119659 73488.210938 177.127441 13608969.0 183.534607 56010.230469 197.132248 213196.28125 212.144485 115159.890625 225.126785 124585.320312 242.153885 1597943.375 288.159393 7562007.5 290.157349 2283004.0 290.190308 103370.507812 306.169647 132845.203125 318.152252 174520.203125 336.162781 958782.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016271553 PEPMASS=354.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271553 SCANS=388 52.18232 5781.52002 53.039619 11109.700195 55.05513 102391.65625 55.103279 6775.450195 56.047729 14178.030273 56.05043 284325.78125 61.011539 133000.890625 68.145241 6802.720215 71.049919 79504.46875 74.024353 10340.580078 74.060623 10374.799805 79.055023 33178.671875 81.070587 43320.769531 84.045326 10399.320312 85.028816 6500.689941 87.026863 34917.988281 87.98143 6032.859863 90.708397 8097.290039 91.054832 322048.625 92.55117 64653.328125 93.070503 24063.880859 102.05558 98226.15625 104.053337 1947077.0 104.060822 13127.040039 105.070343 637740.5625 106.176262 6925.140137 107.049393 41704.441406 107.086113 17890.009766 114.452904 7276.620117 115.054626 45869.898438 117.070236 1253333.0 119.085609 41806.769531 121.064987 12273.509766 128.062546 14903.240234 129.070038 60995.148438 130.077713 30705.580078 131.085678 284942.21875 131.093903 5359.799805 133.031921 913145.5625 133.065033 19337.210938 133.101212 8288.94043 134.057785 10584.089844 134.072754 581209.5 135.080429 86495.617188 138.052582 7962.529785 142.077805 10273.780273 143.085541 10706.589844 144.09314 71376.546875 150.033478 16336.410156 150.058456 3177114.25 150.077682 14786.139648 150.083618 22430.529297 150.210617 8125.279785 157.101456 15401.570312 159.081268 28525.75 159.089554 63498.109375 159.095047 55571.199219 159.116913 10010793.0 159.138199 53067.789062 159.144302 71362.382812 160.119659 12416.160156 177.127457 1829505.75 197.132263 22254.269531 198.128448 9538.110352 211.209122 7033.569824 212.143951 17348.369141 214.12178 8795.089844 222.008255 7455.589844 225.126846 21175.119141 242.153931 221677.65625 288.159424 950425.6875 288.184021 15105.280273 290.157166 292053.625 290.190247 9138.049805 306.168671 11372.919922 318.153168 21809.910156 336.162079 118516.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271554 PEPMASS=376.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271554 SCANS=389 50.801788 3679.77002 63.954281 3958.389893 65.935493 4427.680176 75.79158 4017.25 76.682053 3758.179932 92.548378 15696.570312 92.554993 22823.330078 94.037659 9060.660156 104.067711 4166.75 126.03479 22190.240234 144.101517 3907.790039 155.013046 8503.120117 159.117188 6000.100098 160.12088 4559.640137 172.040375 57533.078125 187.111313 21276.080078 198.020218 4873.47998 227.104797 6592.0 245.114883 334105.03125 276.25705 4546.060059 328.151031 25467.960938 330.149902 4751.5 358.144775 123192.726562 376.055695 14324.530273 376.078644 9037.049805 376.155212 2139377.75 376.253876 14711.679688 394.160614 5018.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016271555 PEPMASS=376.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271555 SCANS=390 59.84304 2564.159912 71.969482 2727.540039 92.547813 5724.509766 92.554092 22522.679688 94.037659 9060.709961 94.268707 3353.320068 95.263763 3130.52002 121.802917 2849.810059 126.034988 16155.480469 146.222717 3111.169922 155.01387 3282.320068 159.116806 9387.849609 160.119995 8621.910156 165.536377 3193.330078 172.040329 37744.699219 187.111221 16548.119141 198.019821 3862.199951 227.104568 9710.839844 231.115692 3282.080078 244.131042 5731.22998 245.114868 236841.96875 328.150024 17672.929688 330.151306 5707.129883 358.144714 105574.867188 376.155212 1508585.75 376.253967 11231.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016271556 PEPMASS=371.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271556 SCANS=391 51.940571 1975.810059 53.348831 2056.02002 53.673859 2263.560059 55.05513 41058.058594 55.057621 3815.919922 56.050419 134050.921875 61.00845 2963.01001 61.011532 65656.609375 62.151131 2174.120117 70.066002 3009.330078 71.046249 4811.009766 71.04995 61323.511719 72.5383 2557.810059 74.024261 5778.660156 74.060722 7021.160156 74.097076 2668.120117 77.039703 2494.919922 79.054909 18529.279297 81.07061 16341.980469 82.66552 2303.98999 84.039574 2753.959961 86.060692 5286.839844 87.026909 13417.480469 91.054832 149774.59375 91.05938 2189.5 92.553253 4366.810059 93.07058 9805.69043 102.055496 46747.320312 103.054466 2929.439941 104.053329 1115161.875 104.064407 8034.740234 104.067413 5758.830078 105.001106 2844.699951 105.038063 3347.23999 105.07032 338175.9375 107.049591 34659.179688 107.085587 13057.660156 113.062637 2588.689941 115.054558 16310.769531 117.070229 550309.0 119.085983 16813.439453 121.065147 8739.509766 128.06279 5720.240234 129.069885 19432.730469 129.10321 6611.5 130.07785 17134.429688 131.085632 120766.296875 133.031906 466029.4375 133.042511 6901.379883 133.065079 11139.530273 133.101273 9823.94043 134.072739 271314.40625 134.083496 4267.02002 135.08049 49321.070312 137.079865 2901.120117 138.083832 3424.300049 142.077652 3398.090088 144.093323 33086.769531 145.065445 3512.399902 150.033401 14525.919922 150.058426 2181560.5 150.077789 12929.570312 150.083649 15397.169922 155.117889 10759.450195 157.101532 7831.259766 159.059326 5438.830078 159.06601 2683.389893 159.08136 15890.5 159.089645 36842.101562 159.094986 29998.919922 159.116898 5207406.5 159.138321 24882.089844 159.14447 37054.261719 159.152145 11298.200195 159.167709 5478.200195 159.176712 2787.26001 159.18132 2468.719971 160.119507 13429.910156 177.127396 1121061.5 180.257874 3814.48999 197.131775 12639.349609 198.127579 6860.560059 200.176498 8080.080078 201.128265 3389.399902 212.143936 7229.990234 219.122345 3079.139893 225.127533 8503.900391 232.207184 2770.360107 242.128922 5259.359863 242.153946 117334.84375 244.165756 7314.200195 288.159332 605088.875 289.161957 8209.419922 290.157196 381697.375 300.229767 2890.219971 306.16922 12216.519531 318.152191 83321.5625 336.162628 631693.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016271557 PEPMASS=371.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271557 SCANS=392 50.73175 5119.100098 55.055111 33721.539062 56.047729 7510.839844 56.050449 129933.359375 57.83007 3553.620117 61.011532 64462.019531 63.384689 4743.22998 69.18351 3936.530029 71.049988 57261.621094 74.06086 5730.919922 79.054916 14299.349609 79.640533 4020.300049 81.070442 14294.269531 87.026917 12785.519531 91.054893 127668.976562 92.548897 21114.939453 92.555382 15324.110352 93.070572 6517.5 102.055618 43591.859375 104.05336 1032141.1875 105.070358 299651.125 107.049538 30832.810547 107.086166 11201.25 115.054558 14364.19043 117.070236 409402.1875 119.086021 19902.289062 121.064667 6466.930176 129.070404 11406.169922 129.102844 7860.339844 130.078018 12700.650391 131.085785 100245.40625 133.031937 456045.71875 133.064819 9690.44043 133.101471 8538.019531 134.062424 9814.080078 134.072754 247781.703125 135.080597 34498.878906 144.093353 26378.480469 150.033691 15536.230469 150.058472 2220179.5 150.077744 9957.830078 150.08374 15619.0 155.118378 9301.620117 159.082062 11334.769531 159.089584 34627.519531 159.095123 29728.439453 159.116928 4684527.0 159.138519 17651.050781 159.144501 33228.480469 159.152328 11706.349609 159.175339 6369.009766 177.127457 1101696.875 197.133224 13664.959961 200.176178 7697.709961 212.144608 5954.459961 225.127182 7941.220215 242.153915 143999.640625 242.177521 10024.889648 244.166382 12986.679688 288.159485 680696.5625 288.193573 6229.069824 290.122589 6227.319824 290.157288 454078.40625 306.170349 12930.080078 318.152252 78962.460938 336.162689 702651.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271558 PEPMASS=310.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-serine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO5/c1-9(2)14(19)12-6-4-11(5-7-12)10(3)15(20)17-13(8-18)16(21)22/h4-7,9-10,13-14,18-19H,8H2,1-3H3,(H,17,20)(H,21,22)/t10?,13-,14?/m0/s1 INCHIAUX=ZVSPRFVYIVUOAQ-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271558 SCANS=393 53.039421 76380.296875 55.055099 1198340.25 57.444481 63710.210938 60.042141 112478.882812 60.04528 4862168.5 60.047588 101959.359375 60.04837 134461.046875 69.191597 67927.507812 70.029503 146843.71875 71.046204 139243.515625 71.049927 1624398.625 77.039337 153644.5625 79.054932 458267.40625 81.070587 453726.75 88.039932 5711256.0 90.490356 68205.59375 91.054771 3720851.75 92.551712 298658.71875 93.070442 404153.875 96.396927 61967.828125 103.054573 158145.203125 105.070297 9980419.0 106.05027 26915250.0 106.06498 179676.828125 106.07827 83724.523438 107.049538 971382.375 107.085823 384532.90625 115.054207 388440.65625 116.062851 112929.773438 117.070137 12531412.0 119.085777 2146703.0 121.06517 297675.78125 128.062347 111746.03125 129.069946 474636.09375 130.077469 457607.15625 131.085587 2916325.5 131.09549 139109.953125 133.06488 277433.375 133.101028 369576.53125 134.072693 8531579.0 135.08046 1476043.75 144.093216 734000.5 145.065018 181204.515625 149.132385 84381.546875 157.101425 174746.21875 159.066483 127053.820312 159.08136 333600.71875 159.089615 908544.6875 159.095123 840969.8125 159.116837 124079704.0 159.138596 415373.84375 159.144394 831039.0625 159.152206 283245.15625 159.159897 152945.296875 160.119858 205260.46875 161.132629 169350.046875 173.132278 134740.34375 177.127335 31692196.0 187.112076 229601.078125 200.143982 142046.90625 211.256653 81121.617188 246.148941 1081329.375 274.143616 2054553.0 274.172363 132849.984375 275.127563 180204.046875 292.154053 3263918.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271559 PEPMASS=332.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-serine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO5/c1-9(2)14(19)12-6-4-11(5-7-12)10(3)15(20)17-13(8-18)16(21)22/h4-7,9-10,13-14,18-19H,8H2,1-3H3,(H,17,20)(H,21,22)/t10?,13-,14?/m0/s1 INCHIAUX=ZVSPRFVYIVUOAQ-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271559 SCANS=394 56.733238 2558.27002 57.307701 2314.050049 70.107338 3050.620117 70.607063 2516.050049 92.549408 9811.339844 92.555679 5491.02002 110.021446 12350.94043 113.513802 3186.830078 115.462921 2946.080078 117.070137 7299.669922 128.031952 74998.382812 129.067368 4110.589844 130.049622 7565.089844 147.076462 3533.120117 154.011215 11323.519531 159.116882 38093.5 187.111481 10045.870117 212.296021 3295.820068 213.557449 3401.48999 227.102234 5480.620117 245.114914 33500.089844 270.14563 17294.589844 280.435211 3925.419922 296.126251 18024.599609 302.134949 4264.100098 314.136078 308732.40625 314.174011 7486.620117 332.146667 851928.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016271560 PEPMASS=327.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-serine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO5/c1-9(2)14(19)12-6-4-11(5-7-12)10(3)15(20)17-13(8-18)16(21)22/h4-7,9-10,13-14,18-19H,8H2,1-3H3,(H,17,20)(H,21,22)/t10?,13-,14?/m0/s1 INCHIAUX=ZVSPRFVYIVUOAQ-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271560 SCANS=395 51.78632 37573.070312 52.9034 38279.179688 54.190521 36707.390625 54.606441 32677.570312 55.055069 303809.59375 56.962372 36783.441406 60.04528 2069335.5 60.047901 26804.150391 60.04845 49481.738281 61.113178 37990.019531 70.029343 67562.890625 71.04995 670149.625 74.319283 43775.199219 77.039436 82202.1875 79.05484 131557.1875 81.070297 137134.90625 87.544617 41093.5 87.897583 38978.898438 88.03994 3121862.75 91.054764 1213323.625 92.549088 203083.921875 92.555397 117935.632812 93.070503 117288.523438 105.059914 59478.628906 105.070297 3882024.25 106.050278 17067978.0 106.064911 133222.015625 107.049622 359044.0 107.08577 139202.96875 115.055077 137755.78125 117.070183 3968963.25 119.085823 767483.5 121.0653 142903.734375 129.069992 136327.890625 130.077759 126411.90625 131.085571 892682.3125 133.064835 105906.601562 133.101349 128828.421875 134.072723 2912210.0 134.080872 56580.980469 135.08046 674846.125 144.09317 236227.71875 159.05925 57395.5 159.089569 344217.84375 159.116837 56491212.0 159.137955 303293.0 159.144302 407174.375 159.152222 131816.59375 159.167755 83432.976562 171.566452 45960.738281 177.12735 16673294.0 187.111832 150216.953125 200.144363 99802.0 215.812668 48394.769531 228.137985 62245.171875 229.123108 44593.03125 246.148743 929827.875 246.172729 83289.5 274.143616 1742931.875 275.128204 146284.34375 292.154114 13852031.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271561 PEPMASS=336.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271561 SCANS=396 52.254219 69943.953125 55.055149 604009.375 69.070663 186212.90625 71.049919 1075587.375 74.02449 162970.375 79.054878 401552.125 81.070572 239118.265625 86.097107 23339522.0 91.054832 2464888.0 92.553253 720605.6875 93.07048 262035.3125 103.054497 142838.1875 105.070351 6754957.5 107.049637 591725.875 107.085907 275555.0625 115.054611 247256.9375 117.070236 7013824.0 119.085823 1388407.0 121.065361 189241.84375 129.06987 256909.078125 130.078049 168771.96875 130.086243 187115.265625 131.085724 1860330.875 132.102036 21044472.0 132.122696 119633.976562 133.065125 118803.523438 133.101273 299848.6875 134.072754 5853322.5 135.080505 1138201.75 144.093597 416145.53125 145.064972 97969.703125 150.059204 103742.6875 157.100708 107820.953125 159.089462 475972.59375 159.116898 72171088.0 159.138107 365118.09375 159.14447 546944.875 161.132248 140517.203125 177.127426 20644190.0 187.112305 110580.84375 234.53627 95011.71875 272.170624 142312.921875 272.200745 4435465.5 272.222809 67674.796875 290.209869 100545.710938 300.195099 392127.84375 318.206268 1754481.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271562 PEPMASS=336.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271562 SCANS=397 53.03986 61248.820312 55.055119 591752.0625 56.050442 117435.726562 56.263939 57248.621094 57.058281 57072.769531 63.91663 59273.070312 65.643768 68679.796875 67.055023 80378.820312 69.070709 1389989.375 71.046272 116020.632812 71.049957 1707869.0 74.024384 233793.84375 79.054932 549979.9375 81.07048 241530.328125 86.083214 107181.40625 86.097107 39500716.0 86.101189 532335.0 86.108009 261117.96875 91.054863 2363833.0 91.060493 158634.140625 92.553917 472892.25 93.070633 375955.21875 103.054527 154792.515625 104.053413 386237.6875 105.070351 10791990.0 107.049652 809256.125 107.085999 446261.34375 112.076012 102866.273438 115.054497 399850.96875 116.062248 129184.890625 117.07019 7541929.5 119.085861 2095884.625 121.065147 266671.21875 128.062256 72864.296875 129.070541 239179.890625 130.077988 150792.859375 130.086533 304934.40625 131.076035 150992.96875 131.085632 1808223.25 132.102051 22814272.0 132.122437 187638.09375 133.031616 202529.890625 133.064957 403436.25 133.101044 441654.625 134.072723 10257668.0 135.080627 1579994.0 142.077637 83689.4375 144.093689 377571.21875 145.064774 107768.820312 149.132416 90888.03125 150.058243 677857.9375 159.089493 464346.8125 159.095016 397974.6875 159.116898 73454560.0 159.138123 395013.71875 159.144302 534586.0625 159.152145 226144.78125 161.132355 322984.15625 177.127426 35120448.0 177.159302 261965.625 177.168579 99251.773438 187.111572 295572.03125 190.19046 69508.242188 272.200836 10497620.0 272.222504 197953.203125 288.158905 208375.6875 290.211792 579388.5 295.446472 86052.757812 300.195618 588166.5625 318.206573 2257074.25 323.03714 74253.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016271563 PEPMASS=358.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271563 SCANS=398 63.05574 1798.109985 69.567436 1724.26001 70.257713 1823.699951 74.059196 1813.459961 89.54866 4300.939941 92.550972 17390.800781 108.078667 4596.089844 114.835472 2072.530029 128.210449 1810.47998 128.642563 1700.430054 139.385376 1982.099976 154.084122 8032.97998 163.457703 1826.939941 187.112427 6746.029785 226.119568 2827.26001 227.104462 4726.899902 244.130966 9619.980469 245.11467 260893.484375 312.193054 2390.97998 340.187897 37590.28125 358.198547 1070552.75 358.290375 8043.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016271564 PEPMASS=358.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271564 SCANS=399 58.482059 3174.840088 65.124847 3520.350098 74.085823 3320.97998 74.19017 4224.740234 89.548347 9226.730469 91.764427 3440.72998 92.55043 31564.369141 113.355431 3519.76001 120.408546 3679.409912 150.309296 3763.810059 154.083817 11353.509766 180.062531 7329.930176 187.111679 15342.280273 226.120773 6103.370117 227.103622 7004.209961 244.130386 10372.419922 245.1147 445013.78125 312.192963 6381.910156 340.188019 58141.988281 348.84137 4778.600098 358.106232 14311.879883 358.125488 7934.77002 358.198517 1957148.0 358.290222 14945.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016271565 PEPMASS=353.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271565 SCANS=400 53.039551 31760.630859 55.055099 293297.8125 55.057209 26117.810547 56.05032 39345.539062 56.058521 51965.800781 57.058338 35158.390625 58.653549 28269.740234 65.154022 31227.839844 67.055077 25811.910156 69.070747 415669.53125 71.049927 555083.25 73.065361 41227.351562 74.024513 55162.808594 75.679848 32218.810547 77.039368 39585.351562 79.054893 129426.570312 81.070648 159219.8125 86.086357 77272.742188 86.097107 12767323.0 91.054817 1094038.125 92.058197 140412.09375 92.552673 144542.625 93.070381 106816.03125 103.054733 130648.179688 104.057663 66796.34375 105.070343 3232291.75 106.073318 41988.019531 107.049477 314878.53125 107.086037 92480.179688 115.054764 116005.398438 117.070221 3245175.75 118.073479 733228.6875 119.085777 582548.75 119.093613 49341.371094 120.08107 4106661.25 121.065323 122133.796875 121.08448 2368205.25 128.062469 41993.609375 129.069901 100482.859375 130.078232 65159.871094 130.086685 103935.09375 131.049591 60461.039062 131.085709 825352.9375 132.05304 38560.53125 132.086258 87235.007812 132.091095 181977.875 132.094086 177564.921875 132.10202 10578160.0 133.064835 103733.75 133.101303 123230.382812 134.072708 2360635.0 135.080505 452173.0625 135.090607 40497.109375 144.093307 188212.453125 145.065292 36043.300781 145.096786 80135.4375 147.906097 30603.519531 149.059616 67868.03125 150.063705 37628.25 150.971603 37763.371094 157.101898 55460.210938 159.082138 78109.90625 159.089661 284622.75 159.095123 242065.078125 159.116898 33257052.0 159.138702 139821.015625 159.144485 215294.0 160.120193 7410325.5 161.132309 62215.960938 166.086288 1926069.875 166.100708 54665.390625 167.089752 1368143.25 177.127396 11767860.0 187.112015 44153.289062 258.737183 30612.580078 272.200775 8478360.0 276.159149 59592.238281 290.210205 180915.0 300.195862 982640.25 303.895569 36301.480469 307.189117 108518.4375 318.206238 7246503.0 344.481689 31011.929688 362.212128 34793.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016271566 PEPMASS=353.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271566 SCANS=401 50.92416 57959.421875 53.96949 40204.660156 55.053169 52361.261719 55.055099 283246.53125 69.070702 263472.15625 71.049957 1230467.0 74.024384 119159.289062 79.055069 263266.375 81.070518 126942.578125 86.086403 79134.617188 86.097122 19842540.0 91.054893 1124422.625 92.553017 636398.125 93.070618 147670.234375 96.352814 60258.621094 105.070381 6249294.5 107.049683 540123.625 107.085999 228770.546875 115.05452 90961.296875 117.070267 3456552.0 119.085861 933834.5625 121.065201 203740.8125 127.19088 50729.859375 130.077576 93249.203125 130.086761 156615.65625 131.085632 749114.4375 132.102081 20493738.0 132.122604 145142.21875 133.064835 110444.6875 133.101669 231816.9375 134.072754 4407575.0 135.080612 1005259.625 144.093567 176727.0625 145.064774 72207.90625 149.132141 91979.1875 159.081894 122221.640625 159.089981 339173.0625 159.116913 47547148.0 159.138062 142451.6875 159.144547 363688.28125 161.132629 158966.875 177.127457 24950108.0 177.15947 190917.28125 187.112061 139527.265625 259.530029 54649.53125 272.200867 9784391.0 290.211914 416958.8125 300.196014 2138005.0 318.206329 13226905.0 336.932465 55376.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271567 PEPMASS=326.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-cysteine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CS)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4S/c1-9(2)14(18)12-6-4-11(5-7-12)10(3)15(19)17-13(8-22)16(20)21/h4-7,9-10,13-14,18,22H,8H2,1-3H3,(H,17,19)(H,20,21)/t10?,13-,14?/m0/s1 INCHIAUX=JPFBWZIEMPJSDK-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271567 SCANS=402 55.055092 27741.189453 55.057522 2288.98999 58.995831 6824.609863 60.852581 1894.349976 71.046227 3425.600098 71.04998 42146.839844 73.065323 1922.339966 74.006683 4151.950195 74.09729 1852.98999 76.018097 3953.52002 76.022324 64222.148438 76.026627 2930.25 77.039726 3370.629883 79.054863 15912.049805 81.07058 13409.980469 83.951408 1767.060059 86.990578 6994.27002 88.199631 1921.660034 91.054832 92292.546875 92.062683 2026.160034 92.549797 11563.889648 93.070511 11043.400391 103.054482 4731.959961 104.071373 2614.379883 105.0009 24856.839844 105.070297 284808.84375 107.049438 21512.490234 107.078148 2002.5 107.085327 9731.679688 115.054367 14250.05957 116.062241 3893.419922 117.070213 308152.71875 119.085838 70047.03125 119.094482 2047.900024 120.011688 24568.169922 121.065552 7188.52002 122.027283 452574.84375 127.258911 2100.550049 129.069565 12442.650391 130.077682 12142.450195 131.077499 1589.589966 131.085587 74806.617188 131.095474 4040.350098 133.065231 6657.950195 133.101547 11726.049805 134.072708 240003.25 134.455566 2168.189941 135.08049 40253.308594 144.093567 22060.550781 145.064926 6915.109863 157.101227 6856.060059 159.082138 7098.990234 159.089615 26661.390625 159.095123 23394.269531 159.116898 3360710.75 159.138748 13031.450195 159.144409 21479.349609 159.152328 8103.799805 159.167313 3280.790039 160.120026 25976.429688 161.132248 3003.429932 177.077148 2736.75 177.095474 6501.390137 177.127411 874130.9375 178.130051 5164.0 187.111923 12781.240234 192.043076 2307.919922 217.105087 5017.27002 259.917023 2496.840088 262.125854 21458.429688 290.11972 9352.490234 291.179718 5417.580078 294.717255 2245.959961 308.131348 46659.519531 312.334442 2715.570068 321.405884 2342.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016271568 PEPMASS=326.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-cysteine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CS)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4S/c1-9(2)14(18)12-6-4-11(5-7-12)10(3)15(19)17-13(8-22)16(20)21/h4-7,9-10,13-14,18,22H,8H2,1-3H3,(H,17,19)(H,20,21)/t10?,13-,14?/m0/s1 INCHIAUX=JPFBWZIEMPJSDK-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271568 SCANS=403 55.055092 97656.703125 55.057549 7206.540039 58.995838 16999.830078 61.510799 6763.399902 61.591438 7364.629883 71.049988 184872.6875 73.534752 7267.009766 74.006828 10023.650391 76.022324 217712.171875 77.039017 8544.419922 79.054939 54044.378906 81.070686 42144.21875 84.96431 7822.959961 86.990501 27539.060547 87.762756 8417.110352 91.054832 319786.375 92.552299 30418.560547 93.070213 40091.300781 103.05471 13758.160156 105.000977 79819.90625 105.070343 1065765.5 107.049477 84143.796875 107.085808 48134.871094 115.054352 41211.121094 116.061661 9219.280273 117.070213 930522.875 119.085861 230457.796875 120.011688 79027.453125 121.064919 29782.470703 122.027298 1556565.875 128.062851 15529.620117 129.069839 49863.21875 130.077957 36677.890625 131.085632 224059.421875 133.064941 32399.269531 133.101227 41156.558594 134.072739 964513.5 134.083923 13261.80957 135.080399 148057.625 142.07695 13069.080078 144.093552 58768.191406 145.065079 29829.369141 149.042419 14782.620117 149.132309 13169.879883 157.101715 11603.969727 159.089386 70638.046875 159.095001 56973.859375 159.116898 11316871.0 159.138077 67891.890625 159.144211 79909.390625 159.15213 30238.900391 160.120377 33234.210938 161.044403 9696.719727 177.127411 3571037.5 177.159134 26210.650391 187.111649 60060.0 217.10463 15388.009766 254.0923 8938.120117 262.125427 88258.023438 290.120575 35473.378906 308.097839 15305.030273 308.131165 170875.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016271569 PEPMASS=343.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-cysteine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CS)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4S/c1-9(2)14(18)12-6-4-11(5-7-12)10(3)15(19)17-13(8-22)16(20)21/h4-7,9-10,13-14,18,22H,8H2,1-3H3,(H,17,19)(H,20,21)/t10?,13-,14?/m0/s1 INCHIAUX=JPFBWZIEMPJSDK-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271569 SCANS=404 55.055069 71628.117188 58.995892 28686.310547 68.000229 9088.959961 71.046219 18873.439453 71.049957 212840.109375 76.018204 15663.209961 76.022339 271167.875 77.039513 10668.410156 79.055069 56611.789062 79.058868 10637.379883 81.070633 22146.179688 86.990768 32823.898438 91.05484 256694.65625 92.551308 23836.359375 93.070297 37080.71875 105.000923 82676.460938 105.05999 14228.25 105.07032 1140061.125 107.049583 116775.65625 107.08577 37383.621094 115.054466 20939.099609 117.070183 893587.9375 119.085793 207014.859375 120.011978 74976.046875 121.065277 38539.671875 122.027283 3066635.0 122.04538 14667.509766 129.070526 30427.380859 130.077942 21344.410156 131.085632 174083.21875 133.06485 28787.519531 133.101181 52273.839844 134.072693 850188.5 135.080444 191940.578125 144.09343 48196.320312 145.064987 39938.171875 147.965515 10278.5 157.102005 14195.599609 159.08136 38019.421875 159.089752 101879.867188 159.095123 93333.882812 159.116882 13934015.0 159.138412 53067.539062 159.144455 97381.773438 177.095398 40465.660156 177.127396 5077314.0 177.159454 32842.21875 187.11171 70993.179688 205.133942 11284.230469 217.104599 18155.769531 245.115128 54751.410156 246.118622 105867.773438 262.125519 207580.703125 280.136261 18748.449219 290.121124 122397.351562 308.131287 2551690.75 325.159332 16711.539062 330.435181 11113.070312 343.170715 889227.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016271570 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_glycine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C15H21NO4/c1-9(2)14(19)12-6-4-11(5-7-12)10(3)15(20)16-8-13(17)18/h4-7,9-10,14,19H,8H2,1-3H3,(H,16,20)(H,17,18) INCHIAUX=DRQVLTKMFVCCQA-UHFFFAOYSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271570 SCANS=405 51.023899 53353.761719 55.055069 729311.0625 63.024029 44906.949219 63.989269 45797.5 71.049942 1963433.375 71.086433 45494.980469 73.065659 145476.046875 74.02446 327261.5625 76.040077 5678056.0 77.039436 101200.523438 79.055031 414701.9375 81.070686 240204.046875 90.306129 47696.789062 91.050217 29181.359375 91.054832 2616697.25 92.06263 100225.0625 92.549782 54851.699219 92.554764 59857.910156 93.07048 364330.6875 103.054817 146981.265625 103.974487 48657.320312 105.070343 10436631.0 107.049629 1027131.75 107.085907 472554.90625 115.054459 353516.4375 116.062263 83442.1875 117.070213 8770049.0 118.077454 48135.519531 119.085808 5760434.0 121.065567 311946.9375 121.858673 51063.890625 128.062698 84718.882812 129.070007 355844.1875 130.077927 277601.4375 131.085587 1985259.125 133.065231 258712.015625 133.101196 836997.3125 134.072708 9223569.0 135.080475 1512677.5 143.085236 72841.921875 144.093231 534450.25 145.064987 647580.5625 145.101913 49126.179688 149.133102 64338.570312 157.101685 132560.953125 159.065338 108784.507812 159.08139 346844.03125 159.089584 688849.875 159.095093 668610.0 159.116898 106256784.0 159.138626 444768.875 159.144348 744310.1875 159.152191 290108.125 159.159958 104550.070312 160.119766 376565.4375 161.132324 144905.28125 162.091217 199687.921875 177.095337 302776.875 177.101898 236004.765625 177.127396 40295668.0 177.153183 222821.609375 177.159348 297494.15625 187.111771 1438431.625 188.143738 391990.90625 216.138519 487690.6875 220.097321 641316.5625 234.111435 106987.898438 244.13266 195665.828125 262.114258 64187.378906 262.143707 3393471.0 262.172791 103944.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016271571 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_glycine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C15H21NO4/c1-9(2)14(19)12-6-4-11(5-7-12)10(3)15(20)16-8-13(17)18/h4-7,9-10,14,19H,8H2,1-3H3,(H,16,20)(H,17,18) INCHIAUX=DRQVLTKMFVCCQA-UHFFFAOYSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271571 SCANS=406 55.055031 863071.75 65.534843 127875.882812 71.049919 3770390.5 73.065407 270280.3125 73.891899 98839.421875 74.024544 355542.5 76.040062 15524831.0 78.047287 143609.6875 79.054878 553994.8125 81.070518 473609.53125 82.86068 112686.023438 91.054749 3515324.75 92.063232 131956.1875 92.549797 290383.28125 93.070557 553384.5625 103.054893 148733.359375 105.070312 17247738.0 107.049561 1775879.0 107.085663 594847.25 115.054497 412640.90625 117.07019 11985925.0 119.077148 348719.125 119.085777 9111798.0 121.065033 444282.34375 127.133408 136212.875 128.062454 327691.25 129.06987 281111.125 130.07785 234585.578125 131.085571 3098458.75 133.064743 258591.328125 133.100937 1026497.3125 134.072678 11785730.0 135.080338 2828826.75 143.085464 242014.484375 144.081787 128891.46875 144.092941 616265.8125 145.064957 1033323.1875 149.132904 155680.328125 159.081345 588670.75 159.089554 1645277.5 159.095001 1377074.875 159.116852 227266816.0 159.138306 1054821.75 159.144379 1463809.5 159.152161 662671.25 159.168015 218565.90625 161.131699 290321.90625 162.091187 416198.25 177.095276 726083.125 177.10173 433755.09375 177.127365 86262976.0 177.153076 458025.46875 177.159378 600997.4375 187.111771 2658697.75 188.143829 930077.5 216.138153 1399119.0 220.096878 1169945.5 234.112885 184371.203125 234.148819 183598.859375 244.132446 1332064.125 262.143646 59473508.0 262.217804 156004.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016271572 PEPMASS=351.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CC[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H26N2O5/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)20-15(21)9-8-14(19)18(24)25/h4-7,10-11,14,16,22H,8-9,19H2,1-3H3,(H,24,25)(H,20,21,23)/t11?,14-,16?/m0/s1 INCHIAUX=OLWKLAOEJUJTDD-WMEQCIOUSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271572 SCANS=407 55.055149 1117836.25 56.050499 198414.78125 71.049911 505058.03125 77.039307 191075.953125 79.055054 191236.4375 81.07058 298890.625 83.061073 6461258.0 83.066116 295960.5 84.045059 11536108.0 84.081512 891925.0 85.028923 103377.117188 87.521133 130257.992188 91.054787 2735634.75 92.550171 501517.71875 101.071388 4321240.5 102.055458 972326.0 103.054672 187001.25 105.070374 3427264.25 107.04908 324217.03125 107.085373 140553.796875 115.054443 623801.8125 117.070213 19705616.0 117.519402 116853.03125 118.184532 122732.0625 119.085793 279142.875 128.062515 298199.03125 129.065964 26888820.0 130.030014 208396.21875 130.050003 39165468.0 130.077255 520292.34375 131.085632 3378138.0 134.072708 2752397.0 134.082382 184509.640625 135.080383 427353.5 144.093414 1014862.125 145.065292 283629.125 147.076431 25702572.0 157.101746 275299.8125 159.066177 224895.625 159.081863 347500.96875 159.089539 1227312.125 159.095093 1088463.625 159.116867 167257952.0 159.138184 663624.0625 159.144455 1188496.125 159.175095 168542.09375 177.111496 212186.0 177.12738 8015113.5 177.143158 266297.90625 187.112717 695587.4375 204.138336 17240144.0 236.728409 114491.296875 270.151947 140047.34375 270.184814 405372.0625 287.176239 240098.21875 288.158356 238458.03125 315.170563 1090663.625 316.15387 314187.0 333.180084 2084515.375 333.217041 578048.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016271573 PEPMASS=368.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CC[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H26N2O5/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)20-15(21)9-8-14(19)18(24)25/h4-7,10-11,14,16,22H,8-9,19H2,1-3H3,(H,24,25)(H,20,21,23)/t11?,14-,16?/m0/s1 INCHIAUX=OLWKLAOEJUJTDD-WMEQCIOUSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271573 SCANS=408 53.039719 7734.149902 55.055119 88902.578125 55.24028 6890.27002 56.050449 22085.380859 56.739948 7896.569824 58.992241 8283.019531 60.805531 7220.350098 63.24828 7825.259766 63.304581 7784.259766 67.055054 7287.47998 71.050011 49436.410156 71.052933 8826.889648 77.039368 11581.320312 79.054871 14793.110352 81.070442 37847.121094 83.061058 517346.0625 83.066078 22948.460938 84.045067 1015005.625 84.049133 15038.480469 84.050331 14827.30957 85.029099 11255.580078 87.055847 29448.150391 87.162621 8781.530273 88.040047 13532.769531 89.966118 8639.349609 90.642151 9820.55957 91.054741 231910.125 92.553238 14657.870117 99.429237 11560.669922 101.071404 478971.65625 101.078209 18226.400391 102.055481 65816.007812 105.070381 322686.0625 107.049057 21246.859375 107.08577 12350.719727 115.054298 45019.109375 117.070213 1442571.75 119.085808 27984.339844 128.063065 15725.660156 129.06601 3140869.75 129.628967 9057.969727 130.050018 3793575.5 130.077148 34425.171875 131.085602 283395.8125 133.060684 67763.492188 134.062607 11985.55957 134.072769 220800.59375 135.080963 50512.101562 144.093231 72466.546875 145.065414 14141.660156 145.214508 10000.870117 147.076431 2682036.0 147.100632 14043.919922 150.091858 15807.75 157.101379 24447.419922 159.074203 20862.539062 159.089645 108409.84375 159.095108 104630.273438 159.116882 16090953.0 159.13826 59973.148438 159.144424 119719.226562 160.119949 18216.730469 162.090836 19279.789062 177.127441 812710.75 177.143417 20923.650391 187.112381 69227.726562 204.138351 1694321.75 211.024826 11221.660156 270.148651 30194.230469 274.142761 16895.060547 287.175507 81850.007812 288.158875 29878.519531 302.138367 114806.429688 315.170135 373535.25 315.207153 16573.230469 316.154266 170968.40625 319.164368 30159.679688 333.180756 1470732.125 END IONS BEGIN IONS TITLE=CCMSLIB00016271574 PEPMASS=336.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271574 SCANS=409 52.254219 69943.953125 55.055149 604009.375 69.070663 186212.90625 71.049919 1075587.375 74.02449 162970.375 79.054878 401552.125 81.070572 239118.265625 86.097107 23339522.0 91.054832 2464888.0 92.553253 720605.6875 93.07048 262035.3125 103.054497 142838.1875 105.070351 6754957.5 107.049637 591725.875 107.085907 275555.0625 115.054611 247256.9375 117.070236 7013824.0 119.085823 1388407.0 121.065361 189241.84375 129.06987 256909.078125 130.078049 168771.96875 130.086243 187115.265625 131.085724 1860330.875 132.102036 21044472.0 132.122696 119633.976562 133.065125 118803.523438 133.101273 299848.6875 134.072754 5853322.5 135.080505 1138201.75 144.093597 416145.53125 145.064972 97969.703125 150.059204 103742.6875 157.100708 107820.953125 159.089462 475972.59375 159.116898 72171088.0 159.138107 365118.09375 159.14447 546944.875 161.132248 140517.203125 177.127426 20644190.0 187.112305 110580.84375 234.53627 95011.71875 272.170624 142312.921875 272.200745 4435465.5 272.222809 67674.796875 290.209869 100545.710938 300.195099 392127.84375 318.206268 1754481.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271575 PEPMASS=336.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271575 SCANS=410 53.03986 61248.820312 55.055119 591752.0625 56.050442 117435.726562 56.263939 57248.621094 57.058281 57072.769531 63.91663 59273.070312 65.643768 68679.796875 67.055023 80378.820312 69.070709 1389989.375 71.046272 116020.632812 71.049957 1707869.0 74.024384 233793.84375 79.054932 549979.9375 81.07048 241530.328125 86.083214 107181.40625 86.097107 39500716.0 86.101189 532335.0 86.108009 261117.96875 91.054863 2363833.0 91.060493 158634.140625 92.553917 472892.25 93.070633 375955.21875 103.054527 154792.515625 104.053413 386237.6875 105.070351 10791990.0 107.049652 809256.125 107.085999 446261.34375 112.076012 102866.273438 115.054497 399850.96875 116.062248 129184.890625 117.07019 7541929.5 119.085861 2095884.625 121.065147 266671.21875 128.062256 72864.296875 129.070541 239179.890625 130.077988 150792.859375 130.086533 304934.40625 131.076035 150992.96875 131.085632 1808223.25 132.102051 22814272.0 132.122437 187638.09375 133.031616 202529.890625 133.064957 403436.25 133.101044 441654.625 134.072723 10257668.0 135.080627 1579994.0 142.077637 83689.4375 144.093689 377571.21875 145.064774 107768.820312 149.132416 90888.03125 150.058243 677857.9375 159.089493 464346.8125 159.095016 397974.6875 159.116898 73454560.0 159.138123 395013.71875 159.144302 534586.0625 159.152145 226144.78125 161.132355 322984.15625 177.127426 35120448.0 177.159302 261965.625 177.168579 99251.773438 187.111572 295572.03125 190.19046 69508.242188 272.200836 10497620.0 272.222504 197953.203125 288.158905 208375.6875 290.211792 579388.5 295.446472 86052.757812 300.195618 588166.5625 318.206573 2257074.25 323.03714 74253.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016271576 PEPMASS=358.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271576 SCANS=411 63.05574 1798.109985 69.567436 1724.26001 70.257713 1823.699951 74.059196 1813.459961 89.54866 4300.939941 92.550972 17390.800781 108.078667 4596.089844 114.835472 2072.530029 128.210449 1810.47998 128.642563 1700.430054 139.385376 1982.099976 154.084122 8032.97998 163.457703 1826.939941 187.112427 6746.029785 226.119568 2827.26001 227.104462 4726.899902 244.130966 9619.980469 245.11467 260893.484375 312.193054 2390.97998 340.187897 37590.28125 358.198547 1070552.75 358.290375 8043.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016271577 PEPMASS=358.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271577 SCANS=412 58.482059 3174.840088 65.124847 3520.350098 74.085823 3320.97998 74.19017 4224.740234 89.548347 9226.730469 91.764427 3440.72998 92.55043 31564.369141 113.355431 3519.76001 120.408546 3679.409912 150.309296 3763.810059 154.083817 11353.509766 180.062531 7329.930176 187.111679 15342.280273 226.120773 6103.370117 227.103622 7004.209961 244.130386 10372.419922 245.1147 445013.78125 312.192963 6381.910156 340.188019 58141.988281 348.84137 4778.600098 358.106232 14311.879883 358.125488 7934.77002 358.198517 1957148.0 358.290222 14945.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016271578 PEPMASS=353.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271578 SCANS=413 53.039551 31760.630859 55.055099 293297.8125 55.057209 26117.810547 56.05032 39345.539062 56.058521 51965.800781 57.058338 35158.390625 58.653549 28269.740234 65.154022 31227.839844 67.055077 25811.910156 69.070747 415669.53125 71.049927 555083.25 73.065361 41227.351562 74.024513 55162.808594 75.679848 32218.810547 77.039368 39585.351562 79.054893 129426.570312 81.070648 159219.8125 86.086357 77272.742188 86.097107 12767323.0 91.054817 1094038.125 92.058197 140412.09375 92.552673 144542.625 93.070381 106816.03125 103.054733 130648.179688 104.057663 66796.34375 105.070343 3232291.75 106.073318 41988.019531 107.049477 314878.53125 107.086037 92480.179688 115.054764 116005.398438 117.070221 3245175.75 118.073479 733228.6875 119.085777 582548.75 119.093613 49341.371094 120.08107 4106661.25 121.065323 122133.796875 121.08448 2368205.25 128.062469 41993.609375 129.069901 100482.859375 130.078232 65159.871094 130.086685 103935.09375 131.049591 60461.039062 131.085709 825352.9375 132.05304 38560.53125 132.086258 87235.007812 132.091095 181977.875 132.094086 177564.921875 132.10202 10578160.0 133.064835 103733.75 133.101303 123230.382812 134.072708 2360635.0 135.080505 452173.0625 135.090607 40497.109375 144.093307 188212.453125 145.065292 36043.300781 145.096786 80135.4375 147.906097 30603.519531 149.059616 67868.03125 150.063705 37628.25 150.971603 37763.371094 157.101898 55460.210938 159.082138 78109.90625 159.089661 284622.75 159.095123 242065.078125 159.116898 33257052.0 159.138702 139821.015625 159.144485 215294.0 160.120193 7410325.5 161.132309 62215.960938 166.086288 1926069.875 166.100708 54665.390625 167.089752 1368143.25 177.127396 11767860.0 187.112015 44153.289062 258.737183 30612.580078 272.200775 8478360.0 276.159149 59592.238281 290.210205 180915.0 300.195862 982640.25 303.895569 36301.480469 307.189117 108518.4375 318.206238 7246503.0 344.481689 31011.929688 362.212128 34793.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016271579 PEPMASS=353.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271579 SCANS=414 50.92416 57959.421875 53.96949 40204.660156 55.053169 52361.261719 55.055099 283246.53125 69.070702 263472.15625 71.049957 1230467.0 74.024384 119159.289062 79.055069 263266.375 81.070518 126942.578125 86.086403 79134.617188 86.097122 19842540.0 91.054893 1124422.625 92.553017 636398.125 93.070618 147670.234375 96.352814 60258.621094 105.070381 6249294.5 107.049683 540123.625 107.085999 228770.546875 115.05452 90961.296875 117.070267 3456552.0 119.085861 933834.5625 121.065201 203740.8125 127.19088 50729.859375 130.077576 93249.203125 130.086761 156615.65625 131.085632 749114.4375 132.102081 20493738.0 132.122604 145142.21875 133.064835 110444.6875 133.101669 231816.9375 134.072754 4407575.0 135.080612 1005259.625 144.093567 176727.0625 145.064774 72207.90625 149.132141 91979.1875 159.081894 122221.640625 159.089981 339173.0625 159.116913 47547148.0 159.138062 142451.6875 159.144547 363688.28125 161.132629 158966.875 177.127457 24950108.0 177.15947 190917.28125 187.112061 139527.265625 259.530029 54649.53125 272.200867 9784391.0 290.211914 416958.8125 300.196014 2138005.0 318.206329 13226905.0 336.932465 55376.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271580 PEPMASS=337.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-14(20)8-13(18)17(23)24/h4-7,9-10,13,15,21H,8,18H2,1-3H3,(H,23,24)(H,19,20,22)/t10?,13-,15?/m0/s1 INCHIAUX=RHJHVZUDWASUCM-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271580 SCANS=415 55.055099 1143305.125 55.057621 102286.976562 63.665421 51254.730469 70.029503 595562.875 71.049896 326507.28125 74.020531 78452.296875 74.024399 961638.1875 77.039352 82750.476562 79.054848 199624.171875 81.070602 359639.375 87.055923 6652323.5 87.060341 59607.960938 88.039917 6874603.0 91.054802 2516231.5 92.549858 88205.617188 92.554688 97571.601562 93.070236 91577.820312 93.532791 57375.128906 98.0243 118461.273438 98.306152 59485.261719 99.008186 281226.15625 103.054482 120220.453125 105.070282 2712669.75 107.049461 210888.09375 107.085617 63194.859375 115.054718 398464.3125 116.034637 1153116.125 116.062477 95982.226562 117.070152 10025353.0 118.077782 86010.976562 119.085831 475282.46875 128.062515 84823.546875 129.069901 445157.625 130.077255 281664.90625 131.074951 120997.953125 131.085587 2280069.5 133.060837 16916452.0 134.072723 2001696.125 135.080734 384955.4375 142.086288 227458.859375 144.093246 569957.9375 145.064606 246554.875 150.091553 125519.648438 157.101456 134010.5 159.066345 111789.601562 159.081268 259755.15625 159.089508 679598.75 159.09494 595380.8125 159.116837 110870240.0 159.13797 600260.625 159.144455 840571.0625 159.152039 275229.375 159.175095 131148.796875 160.12056 113387.210938 162.090973 168248.78125 177.127335 6552012.5 186.127472 299221.6875 187.112 222095.671875 204.138275 1703932.0 204.156677 126092.640625 214.122498 2057282.875 214.139664 50420.761719 260.128601 531171.3125 262.875824 62971.230469 273.159943 254559.9375 274.143677 5059400.5 274.167053 80812.539062 295.25589 70199.929688 301.154114 135680.65625 302.138519 12836213.0 302.165436 184126.421875 319.164429 559307.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016271581 PEPMASS=359.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-14(20)8-13(18)17(23)24/h4-7,9-10,13,15,21H,8,18H2,1-3H3,(H,23,24)(H,19,20,22)/t10?,13-,15?/m0/s1 INCHIAUX=RHJHVZUDWASUCM-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271581 SCANS=416 60.664791 1412.02002 92.551727 13621.570312 109.037598 3416.75 110.071716 3641.699951 117.07 3139.320068 126.330193 1767.400024 137.032501 1681.410034 138.01619 8573.129883 140.113312 1723.719971 145.065277 1733.109985 155.042694 103988.828125 156.076797 3196.590088 159.116989 3902.649902 168.506805 1614.810059 177.126465 1597.680054 181.021835 35364.828125 183.065918 1628.72998 187.111664 8748.919922 215.314331 1662.689941 226.120026 1847.910034 244.131332 9917.209961 245.114624 21136.769531 252.135132 5118.649902 270.146454 134920.796875 305.154724 2482.800049 324.120422 22257.980469 341.114075 1167.660034 341.146942 73325.226562 342.131134 225743.640625 359.157501 348739.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271582 PEPMASS=354.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-14(20)8-13(18)17(23)24/h4-7,9-10,13,15,21H,8,18H2,1-3H3,(H,23,24)(H,19,20,22)/t10?,13-,15?/m0/s1 INCHIAUX=RHJHVZUDWASUCM-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271582 SCANS=417 51.22274 10155.990234 55.055061 169325.546875 55.057281 17562.539062 55.982632 17680.699219 57.284161 12550.330078 70.029427 94641.953125 71.050041 77939.75 71.654892 13160.370117 74.024353 180948.421875 79.055054 29034.570312 81.07048 65056.339844 84.045174 29102.480469 87.055923 1615752.375 88.039932 1460636.75 91.049133 8538.19043 91.054764 450481.34375 91.703552 14194.860352 92.552551 65257.640625 98.023972 42763.019531 99.008324 44382.390625 105.070312 526214.8125 105.077293 33443.589844 107.04969 38116.648438 115.054802 68270.523438 116.034653 222292.15625 117.070183 1588083.5 118.072777 24603.109375 119.077553 20060.560547 119.085808 76480.117188 128.062973 15509.070312 129.069855 53645.398438 130.05014 35476.75 130.069321 21157.429688 130.078033 56857.308594 131.053391 35632.378906 131.071075 26188.560547 131.085571 426258.4375 132.054367 37219.769531 133.060852 4389456.0 134.072693 356528.125 135.080414 54406.238281 142.086594 54002.550781 143.085648 19112.449219 144.093323 95369.578125 145.065781 34819.328125 147.077438 18206.759766 150.092026 25004.089844 157.101288 24552.589844 159.066299 29544.109375 159.082123 56337.488281 159.089584 193583.15625 159.095139 172792.609375 159.116852 23738132.0 159.138824 88070.65625 159.144455 149736.140625 159.152252 52247.300781 160.120026 305528.46875 161.123169 102290.6875 162.09079 31751.140625 162.127213 41546.140625 177.115997 34461.378906 177.12735 1709637.875 180.505417 17073.839844 186.127563 34936.539062 187.112152 32139.650391 204.138458 413930.03125 214.105896 11200.169922 214.122528 459321.1875 260.127716 97766.648438 273.159393 133318.65625 274.143585 1539401.75 285.957184 14920.490234 291.787201 15732.0 301.154602 189057.703125 302.068298 56205.679688 302.138519 7812291.5 306.709412 17746.769531 319.164948 1763526.75 356.249298 16635.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016271583 PEPMASS=409.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271583 SCANS=418 55.055069 228049.796875 71.049881 241759.578125 71.232803 36673.039062 79.055283 89884.460938 91.05481 601428.4375 92.549149 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84224.523438 177.127396 4208575.0 180.068954 37776.671875 185.071304 106375.59375 186.127029 45727.039062 187.062759 92683.453125 187.086746 259989.15625 188.035522 115687.898438 188.070587 15485956.0 199.122726 251416.125 204.138748 192574.109375 205.097153 6511497.0 214.122406 336501.96875 215.638443 40850.230469 228.101547 48606.980469 244.132141 88776.96875 245.129303 56923.691406 246.49176 52862.398438 317.199432 109724.65625 327.182098 60852.609375 328.168793 84225.671875 342.052429 39974.5 345.195923 3992453.0 345.232666 63621.300781 346.177979 89038.421875 363.205505 90027.757812 373.190887 334791.875 374.169678 60863.808594 391.20163 594651.375 END IONS BEGIN IONS TITLE=CCMSLIB00016271584 PEPMASS=409.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271584 SCANS=419 50.369259 132199.015625 50.417461 136575.453125 52.72757 114513.648438 55.055229 812760.4375 71.049957 1506029.75 73.360962 150794.90625 77.039726 193447.625 79.054947 554465.5 81.070641 385292.59375 91.054817 2693541.75 92.554024 648917.375 93.070419 375512.40625 105.070343 9525154.0 106.597656 158895.890625 107.0494 764544.75 107.086273 176387.046875 115.054291 876407.9375 117.070267 12795960.0 118.065407 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330435.5625 245.127869 456721.5625 274.143616 171958.390625 317.198792 877578.8125 327.181885 197517.28125 328.170319 298666.8125 345.196106 18306752.0 345.23233 356293.90625 346.179382 348196.15625 363.204285 883050.125 373.190308 1262698.75 374.173889 279786.0 391.201752 3118980.5 402.89328 180980.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016271585 PEPMASS=431.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271585 SCANS=420 55.085232 1807.660034 56.964359 2344.899902 63.661671 2050.709961 68.041298 2214.530029 74.074257 1879.969971 81.350723 2259.290039 90.643372 2502.669922 92.551903 13456.459961 96.005829 4661.439941 107.796967 5633.319824 117.069969 2756.790039 120.08091 11751.230469 121.084717 3747.26001 127.054237 2386.199951 141.529678 2262.449951 159.091919 5438.740234 159.117065 15814.480469 160.120132 9652.339844 166.086426 10927.330078 167.089722 5593.25 177.127792 3432.320068 181.057114 4988.350098 181.061127 3205.449951 181.073486 140758.140625 181.089996 5109.759766 182.058334 15109.120117 187.111572 10239.450195 210.052383 24097.960938 227.079254 57143.511719 227.10144 4145.049805 244.131149 9455.660156 245.093781 4820.029785 245.114685 237323.234375 253.057663 20840.339844 261.267029 2653.580078 353.194214 3506.860107 378.878876 2799.76001 385.188416 5879.560059 413.183319 93352.453125 431.193939 1540058.75 431.315796 9875.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271586 PEPMASS=431.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271586 SCANS=421 58.053761 3253.570068 64.346222 3146.51001 71.994598 4138.109863 92.552963 43166.671875 96.005913 5022.180176 107.797142 8059.819824 117.07045 4056.909912 159.091553 7865.649902 159.11734 9134.790039 178.557129 4075.949951 181.073578 182604.46875 182.057678 17619.589844 187.112076 17370.519531 206.542969 4492.310059 210.052414 29023.359375 227.079224 75819.117188 234.50473 4589.100098 244.131088 9716.009766 245.094223 4491.290039 245.114807 356413.96875 253.058502 21452.369141 294.357361 4527.509766 385.191376 5867.759766 413.183777 95829.703125 431.194305 1983473.625 END IONS BEGIN IONS TITLE=CCMSLIB00016271587 PEPMASS=426.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271587 SCANS=422 55.055119 38278.0 71.049911 84909.71875 77.039398 12029.980469 79.054916 27772.759766 81.070587 16993.580078 90.303017 10414.259766 91.054802 158645.453125 92.551987 47454.628906 93.070137 13828.160156 103.05442 10044.099609 105.07032 456780.65625 107.04966 49920.300781 107.085716 14230.769531 115.054466 40771.0 117.057747 20514.289062 117.070213 659154.375 117.077316 8195.990234 118.065567 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276.030304 11219.5 300.175446 9297.230469 317.201508 33908.46875 327.184906 19182.730469 328.169403 15551.919922 345.195984 1722412.5 346.180573 26884.109375 355.178589 23806.929688 363.205383 75291.148438 373.190765 281004.71875 374.17569 25914.560547 391.201477 1378259.625 END IONS BEGIN IONS TITLE=CCMSLIB00016271588 PEPMASS=426.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271588 SCANS=423 51.273621 26193.550781 55.055111 103880.226562 56.89426 19438.529297 57.381672 15939.089844 65.039627 32331.789062 71.049957 355517.09375 71.086517 18261.109375 71.85656 21576.640625 74.024513 25471.189453 79.054939 88808.65625 81.070374 69599.03125 81.754967 18172.710938 89.039673 19134.849609 91.049294 25196.470703 91.054817 473621.125 92.548767 103051.710938 92.555298 78417.15625 93.070602 48006.539062 103.054733 39796.460938 105.059959 26836.300781 105.070328 1891445.0 105.076103 20057.630859 107.049606 172505.015625 107.085953 72467.132812 115.054459 142403.78125 116.062187 27865.880859 117.057022 63473.238281 117.070213 2390788.5 117.076897 25560.900391 117.344414 20848.449219 118.065483 576480.75 119.085419 79044.507812 121.064781 39074.949219 129.069946 63061.179688 130.065262 1847375.75 130.074951 43317.988281 131.085632 444426.65625 132.080917 1309922.625 133.064896 59770.890625 133.101318 59350.320312 134.072723 1569371.0 134.080475 27102.779297 134.936081 21921.5 135.080551 287747.375 142.065155 267317.0 143.073029 77163.726562 143.085129 23203.529297 144.044342 62162.921875 144.080978 846482.0 144.092804 101080.390625 145.064835 37462.519531 146.060074 4702377.5 149.132919 26173.679688 157.100754 27342.349609 159.064774 59088.269531 159.091904 9964671.0 159.116821 19421528.0 159.138077 110573.507812 159.14386 125520.757812 159.152176 46339.289062 160.075775 250686.6875 169.076187 57918.140625 170.059967 828602.4375 170.074646 21303.570312 171.10376 35595.390625 172.112488 29139.619141 177.127396 6812769.0 184.111786 28268.619141 185.070709 135716.625 186.127563 40882.800781 187.086639 387308.125 187.111557 45734.640625 188.035461 123601.226562 188.042526 88469.382812 188.070602 16822954.0 188.098648 110278.140625 188.105469 116450.789062 188.115723 39557.210938 199.122681 333359.53125 204.138321 241017.25 205.056931 80110.273438 205.066513 41203.398438 205.097168 10819387.0 205.136841 71731.28125 214.12262 519744.0625 231.105347 35886.769531 232.133347 27325.75 244.133469 86379.921875 245.128616 99000.28125 274.143097 83277.671875 300.172974 30406.300781 317.200958 156411.6875 318.18634 39907.460938 327.184662 55033.738281 328.170929 31629.660156 345.196075 6076088.5 346.180176 55090.550781 355.178986 79667.882812 363.206238 314560.71875 373.141479 21969.019531 373.190704 883244.375 374.175995 114425.9375 391.201508 4707295.5 391.240387 78204.273438 454.170197 20691.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016271589 PEPMASS=322.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271589 SCANS=424 51.181789 129593.578125 53.212681 138363.84375 55.030689 127158.453125 55.05513 2607270.5 55.057621 248691.9375 61.100651 110139.226562 68.602982 125811.742188 69.508186 137797.40625 69.625763 129449.140625 70.964249 159225.15625 71.030807 118288.601562 71.049957 3310833.0 71.08638 136600.515625 72.081581 43658224.0 72.089737 199682.625 76.422707 140705.28125 79.054962 1113627.125 81.070709 272058.28125 91.05481 4675557.0 92.551064 1258298.875 93.070587 821576.8125 98.060303 822356.1875 100.988762 163527.03125 103.054398 247121.453125 105.070343 20158772.0 107.049667 1941994.875 107.085953 1008288.625 115.054863 409668.9375 116.063469 242158.46875 116.071053 1047884.625 117.06356 160457.046875 117.07019 13232201.0 117.082527 223723.734375 118.086563 36962780.0 119.085854 4398492.0 121.065117 580947.375 129.070053 535190.5 130.078049 290668.40625 131.085571 2636678.0 133.065018 677389.0 133.10112 1039816.3125 134.072708 18941242.0 135.080475 2989631.5 144.093414 672857.5625 145.065338 263879.8125 149.132492 313068.03125 159.081955 304378.125 159.089523 931067.8125 159.095062 819406.6875 159.116867 135324672.0 159.138809 588680.125 159.144302 938819.3125 161.132278 566765.0625 177.0952 531857.1875 177.101822 246734.96875 177.127396 70494856.0 187.11116 849937.3125 258.18512 13471723.0 276.195251 634802.0625 286.180084 1556206.75 300.391937 172898.9375 304.155823 336966.71875 304.19046 5155478.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271590 PEPMASS=322.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271590 SCANS=425 55.053139 24439.439453 55.055161 1236325.25 71.049927 1081186.25 71.053513 91369.117188 72.081589 18840444.0 72.295357 46438.808594 74.198929 46227.96875 75.106552 49594.519531 77.039391 87972.046875 79.055054 379524.5625 81.070602 218830.265625 91.054832 1985779.75 91.060501 114772.65625 92.550926 555582.25 93.070534 218295.75 98.060699 315037.25 103.055069 58866.089844 105.070343 7309751.0 105.237747 57792.441406 107.049583 689258.5625 107.085747 268662.375 108.834671 66923.15625 115.054604 178724.109375 116.070923 463607.875 117.070236 6033805.0 118.086563 16015102.0 118.103973 82962.773438 119.085838 1611577.375 121.065407 143354.984375 121.101608 80684.398438 128.062561 79972.242188 129.061081 46522.578125 129.069458 304699.34375 130.077927 163640.140625 131.085587 1388163.0 133.065308 192537.265625 133.100952 288904.0625 134.072739 6348327.0 134.083435 79360.703125 135.080551 967833.6875 144.093491 299025.46875 145.064926 125311.882812 149.132462 105600.90625 157.101456 89139.421875 159.089539 443688.3125 159.095016 379456.03125 159.116882 65325584.0 159.138458 317947.625 159.144257 430721.09375 159.167755 73181.476562 161.132507 198854.328125 163.279083 56602.339844 177.095245 185223.375 177.127396 23443176.0 177.159302 176437.640625 177.178436 79669.453125 187.112183 149257.40625 214.8181 51216.921875 258.185181 6265380.0 276.195435 153171.390625 286.179932 527761.9375 304.190796 2420191.5 321.416687 60426.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271591 PEPMASS=322.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271591 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271591 SCANS=426 55.055149 32544.560547 56.050442 23207.589844 57.949459 2710.23999 60.110859 2334.340088 61.300758 3149.540039 62.707329 2999.790039 71.049957 27560.599609 73.065514 18635.830078 78.500328 3012.879883 79.055054 5607.910156 81.070747 5345.330078 82.065933 13014.959961 83.049942 5537.160156 90.922478 2866.350098 91.054802 47497.648438 92.549057 7726.810059 93.070549 4724.859863 100.062759 15564.169922 100.076233 2610211.75 100.086723 13876.950195 100.089928 17475.630859 101.05484 1908.670044 101.060204 110099.023438 101.066803 6491.640137 102.05545 4624.129883 105.070328 178169.5625 107.049232 16067.55957 107.085793 5127.200195 115.054688 8743.419922 116.070686 3384.030029 117.070221 309928.6875 117.08226 4609.180176 118.077904 7717.319824 118.086594 273914.1875 119.085938 40619.898438 120.065804 8085.350098 121.017143 5242.899902 121.065247 4364.069824 128.061691 4620.279785 128.978851 3643.350098 129.070221 8041.379883 130.078384 3998.719971 131.085693 62399.320312 133.021759 3481.709961 133.064941 4348.049805 133.101166 5111.240234 134.072769 101628.773438 135.080688 23405.730469 144.093506 17568.810547 145.064728 15150.799805 147.117172 17210.269531 159.081985 6023.97998 159.089798 14552.620117 159.116898 2310654.0 159.137787 12890.990234 159.144409 16147.290039 160.120193 6784.149902 161.132706 6023.290039 164.022232 3642.780029 175.111847 20504.810547 177.127411 420078.78125 187.111755 55758.46875 250.074249 6581.640137 304.190613 220577.546875 304.21991 3046.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016271592 PEPMASS=344.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271592 SCANS=427 53.690559 2326.719971 55.176121 2181.320068 59.066212 2557.620117 62.937012 2877.669922 64.424629 2343.110107 68.061119 2815.189941 84.764816 2558.300049 86.044701 7658.839844 91.054703 7835.5 91.623901 2860.399902 92.058037 6929.580078 92.551163 26896.179688 125.943024 2769.77002 136.075043 4697.459961 137.079544 3771.469971 140.068054 11189.240234 159.834839 2828.01001 160.120163 6088.569824 162.054962 8361.780273 163.058212 6470.609863 164.106384 4237.939941 165.110046 8097.399902 166.047394 4643.629883 187.112839 5850.379883 208.096466 11518.879883 209.100189 23745.199219 212.881729 2695.360107 227.103882 6974.399902 234.076569 3140.98999 235.080322 3459.929932 237.132614 3995.959961 244.130417 9915.860352 245.114807 304779.96875 253.088913 3448.429932 271.349854 3063.340088 281.122162 20368.490234 298.17868 6523.209961 309.136322 3636.699951 326.172699 68380.726562 344.183105 1357856.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271593 PEPMASS=344.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271593 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271593 SCANS=428 57.886749 6362.290039 86.044708 13197.969727 89.436142 6401.549805 92.5476 16226.969727 92.553879 47933.621094 120.96714 6622.459961 140.068634 19826.619141 160.120895 8411.280273 165.324921 6703.089844 166.046494 11594.669922 178.129837 6578.839844 187.111206 8376.740234 218.60997 7161.97998 226.119064 10628.620117 227.102814 12147.969727 244.130951 12634.259766 245.114822 753814.0625 298.178436 7557.100098 301.422852 6839.75 326.172516 95377.84375 344.071838 10996.179688 344.183105 3158015.0 344.270294 22760.980469 360.873749 8275.110352 362.190857 9432.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016271594 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271594 SCANS=429 55.0527 56209.421875 55.055149 638470.75 55.057629 54947.789062 57.05827 24575.259766 71.04995 971219.4375 72.070793 42282.929688 72.081573 11274603.0 72.084633 204750.28125 72.087807 63332.160156 72.089897 115906.210938 72.914543 28877.5 73.065903 35825.109375 77.039429 46119.339844 79.054893 222602.25 80.477463 30381.589844 81.070663 93892.59375 91.03566 34325.71875 91.054848 863922.625 92.548607 144422.828125 92.555138 134458.71875 93.070602 152330.875 98.06044 147818.453125 103.054817 40101.378906 105.070312 5148815.0 106.049278 42604.230469 107.049553 426256.96875 107.085564 177976.421875 115.054543 102986.257812 116.070831 251590.703125 117.070213 2550511.75 118.086548 13656990.0 118.103882 101917.65625 119.077057 42887.019531 119.085808 926295.75 121.065063 158448.40625 128.062729 52147.421875 129.069839 76006.296875 130.077621 72857.109375 131.085602 596372.3125 133.065109 94787.929688 133.101242 249123.84375 134.072708 3806390.25 134.461533 32304.679688 135.08049 827100.5 143.085709 39308.230469 144.09346 118442.296875 145.064789 68782.953125 152.053574 82771.273438 159.08194 87662.15625 159.089478 215295.03125 159.116852 34976332.0 159.138046 169696.921875 159.144394 271947.53125 159.159744 67623.78125 160.119949 441493.90625 161.132706 133470.125 162.127487 40292.289062 177.086304 66861.773438 177.09523 138706.28125 177.101776 107527.53125 177.12738 21260000.0 177.159256 155148.171875 187.111786 156991.28125 258.18512 9501114.0 276.196014 414309.75 286.179932 1940696.25 286.203796 36049.648438 304.190582 12306965.0 304.218506 133652.859375 304.261139 87716.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016271595 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271595 SCANS=430 55.052681 7723.089844 55.05513 274092.8125 55.05759 23371.970703 56.050301 30986.419922 57.058189 19738.259766 65.039772 13476.910156 67.007843 11727.459961 70.909042 11052.55957 71.049973 358166.15625 72.081596 5497408.5 72.089943 44341.289062 73.065842 15724.160156 73.472633 11048.480469 76.459282 12002.950195 77.039597 22788.470703 79.054939 72992.117188 80.666054 10844.040039 81.070442 64991.371094 85.562401 12367.429688 88.858772 13836.959961 91.054863 478114.78125 92.057938 27933.449219 92.549942 99788.40625 92.556198 25970.970703 93.070442 61715.511719 98.060707 79765.601562 103.055161 22497.359375 104.053322 19136.949219 105.070358 2064469.375 106.049294 121241.15625 107.049599 179141.359375 107.085732 76289.046875 115.054657 59368.449219 116.063217 22187.269531 116.070847 99259.007812 117.070236 1555851.375 118.065269 15307.169922 118.069168 27713.080078 118.073143 139530.1875 118.086578 6412939.0 118.104088 41721.53125 119.077118 24206.490234 119.085854 437720.0 119.094688 18470.009766 121.065193 74280.53125 128.062683 17015.189453 129.070099 54757.871094 130.077927 47900.679688 131.085617 380857.0625 133.065125 52474.789062 133.101181 77522.3125 134.072754 1542942.625 135.027588 59542.210938 135.080566 348188.5 144.093872 90606.0625 145.064957 25220.929688 150.675385 13108.759766 152.054031 150470.421875 152.064362 13136.290039 153.057648 46384.539062 157.101425 35652.890625 159.074707 23515.349609 159.081253 48065.179688 159.089813 147960.8125 159.095261 147269.046875 159.116913 19314904.0 159.13887 55061.019531 159.144653 136197.390625 159.160263 26539.769531 159.175705 18614.179688 160.120193 822920.0625 161.121506 80471.226562 161.133255 43106.988281 162.127747 25641.529297 168.876938 13542.269531 177.095413 57945.78125 177.102234 49357.800781 177.127426 8144423.0 177.153351 33838.839844 177.159424 53064.160156 177.168228 21699.5 187.112076 49840.148438 258.185211 4297875.5 263.000275 16004.44043 276.195709 122121.796875 286.147522 19677.060547 286.180176 816746.0625 286.204285 18166.599609 289.16272 52651.089844 293.153351 14296.269531 304.190674 5353043.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271596 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271596 SCANS=431 51.932838 62776.75 55.055061 773575.5625 55.05722 66788.742188 66.463951 64702.859375 71.04995 906237.25 77.039383 119031.617188 79.054916 469163.90625 79.598839 56751.488281 81.070557 385608.28125 85.271881 59869.679688 88.447243 61012.859375 91.054817 3071966.5 92.552292 325561.75 93.070343 523450.0 93.297859 76704.882812 97.767899 60383.390625 103.054573 1211349.625 105.070343 6490299.5 105.08075 103996.539062 107.049561 838250.5 107.085854 300536.9375 109.169601 71013.382812 115.054443 352768.59375 117.070168 8578405.0 119.085831 1052074.5 120.081039 50376436.0 120.098953 272066.75 121.064987 256288.296875 128.049225 108137.140625 128.061539 88120.09375 129.069885 408266.3125 130.077896 238283.453125 131.049164 870311.875 131.085602 2093782.5 132.774414 68981.617188 133.064972 201271.96875 133.101532 197631.859375 134.072708 6461069.5 134.083588 125933.179688 135.08049 1042268.625 144.09343 514662.5625 146.05983 985417.6875 149.059799 862724.6875 149.133011 67314.890625 151.065842 66731.601562 157.101227 92426.273438 159.089478 509141.375 159.094925 372793.4375 159.116867 74811904.0 159.138153 416574.90625 159.144241 490686.21875 159.152176 214867.59375 159.168045 102144.828125 160.120895 93019.328125 161.132339 108860.101562 164.631546 65484.800781 166.057053 246114.328125 166.062805 139680.265625 166.086258 33197256.0 166.176147 66642.523438 177.127365 17097092.0 187.112244 110554.296875 207.364914 64991.0 214.121689 74872.132812 219.874069 70386.8125 237.203079 74920.15625 261.163055 99208.34375 280.142303 77390.859375 306.184906 2054352.875 334.179077 89263.5 352.190277 986181.5 385.792755 81722.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016271597 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271597 SCANS=432 55.055119 123535.023438 55.17223 17415.619141 59.226021 18675.849609 61.88063 19013.070312 64.809723 17875.259766 71.04995 253311.84375 77.039597 34292.679688 79.054909 127469.296875 81.070518 45385.96875 91.054787 463273.03125 92.062286 23519.849609 92.554352 64227.789062 93.070587 105928.078125 103.054642 245086.640625 105.070351 1525943.875 105.07592 29203.539062 107.049698 165223.5 107.086067 60501.039062 115.05455 62549.238281 116.743874 21025.359375 117.070213 1296864.875 119.085861 239302.765625 120.081062 10048180.0 121.065392 30662.439453 129.070404 32178.310547 130.077881 47785.449219 131.049377 147867.953125 131.08577 303634.28125 133.064941 44288.941406 133.101395 70349.65625 134.072678 1348095.625 135.080368 243332.3125 144.093475 89471.523438 146.060028 172966.453125 149.059784 173615.28125 152.64296 25581.039062 159.082001 36895.511719 159.089828 87464.90625 159.116882 13524906.0 159.138016 45312.671875 159.144333 81760.34375 161.132233 32640.519531 166.086288 7284176.0 177.127396 4780656.0 187.111984 40531.191406 306.184784 421920.0 310.433319 21490.650391 334.180298 24437.75 352.189514 216024.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016271598 PEPMASS=392.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271598 SCANS=433 54.247581 16611.210938 55.05513 142203.34375 56.058769 25665.470703 71.385239 17052.779297 79.38089 20851.009766 81.071007 71541.273438 82.074013 23395.349609 83.116119 19923.900391 91.054832 409326.375 91.060333 20195.730469 91.554741 20022.009766 92.058067 172369.453125 92.550613 44927.820312 101.306602 19890.359375 105.070503 91050.523438 106.073952 29359.400391 115.054733 95847.953125 116.058479 61806.429688 117.058128 38093.558594 117.070221 1742293.25 118.065659 264558.53125 118.073921 1011668.4375 119.069 104609.132812 128.061356 21096.859375 129.070343 65410.46875 130.065277 538248.5 130.074097 49362.398438 131.069031 254076.140625 131.085632 338137.8125 132.08107 423973.375 132.089493 166773.5 133.084351 281894.1875 142.065094 117877.71875 143.069656 57990.398438 144.045517 20195.490234 144.081039 274349.75 144.093536 89962.976562 145.084488 164110.125 145.096176 42696.621094 146.060074 1529777.25 147.063599 884797.9375 159.080948 51172.160156 159.091904 2639038.5 159.116882 7522360.5 160.074875 55846.03125 160.095734 1746627.375 160.120193 7193842.0 161.079376 51696.441406 170.060211 241237.21875 170.074203 28572.320312 171.063187 201171.078125 171.104004 34450.988281 172.109344 40219.960938 187.086853 71750.640625 188.070633 4327233.5 188.106125 35505.25 189.074081 3511559.0 199.122894 137883.4375 200.126846 174312.734375 204.138245 40125.441406 205.097183 1143426.5 205.117279 41080.378906 205.140305 36979.140625 206.100571 1030965.1875 214.122375 60447.730469 215.126877 95505.523438 229.105316 30076.640625 245.111298 28064.980469 245.131821 32008.470703 246.131119 53868.238281 317.200806 24629.800781 318.202881 69809.5 343.707092 22553.289062 345.193634 69537.648438 346.199402 1299263.125 346.261627 31465.240234 347.180237 56245.929688 364.206055 56993.070312 374.186737 23480.070312 392.181305 488670.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271599 PEPMASS=392.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271599 SCANS=434 50.080669 1261.25 51.89584 1310.280029 53.213902 1410.709961 53.60701 1226.390015 74.320877 1570.170044 92.549553 12883.580078 92.555901 3469.01001 98.04438 5154.169922 142.062927 16471.240234 149.023346 4309.529785 158.1539 1814.040039 159.067505 1677.640015 165.603851 1610.650024 187.111542 7872.040039 188.068207 40513.078125 214.047165 8554.280273 244.131943 3034.77002 245.114685 152445.671875 304.579132 1749.209961 346.175873 2178.570068 358.431671 1903.359985 374.172546 58711.160156 392.076874 7373.399902 392.101532 4051.75 392.182953 996849.3125 392.287781 6657.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016271600 PEPMASS=387.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271600 SCANS=435 52.939949 29515.240234 53.190289 30391.119141 55.055119 412572.59375 62.570221 29040.880859 62.623631 30613.980469 65.039993 29673.349609 71.046303 57787.878906 71.049942 735342.9375 77.039673 136397.5625 77.323883 31809.269531 79.05481 222817.203125 81.070686 194977.625 84.377602 31653.939453 91.049202 82532.5 91.054802 1462006.875 92.550583 174033.1875 93.070663 237065.359375 93.492104 39101.800781 103.054657 573137.1875 104.504829 34864.859375 105.070328 4102780.0 105.075974 45227.449219 106.97953 39251.210938 107.049553 600921.4375 107.086052 207879.265625 108.172203 37267.339844 115.054688 152400.75 117.070221 4334052.0 119.085869 633871.125 119.093727 67821.703125 120.08107 31387748.0 120.095047 204563.703125 120.098793 198413.75 120.945251 39206.609375 121.065071 142913.859375 128.05072 39238.199219 128.062149 34686.960938 129.06987 190274.6875 130.077774 156375.3125 131.049271 575635.3125 131.085693 1073111.125 133.065079 97794.570312 133.101303 188785.421875 134.072723 3462012.75 134.083374 65398.320312 135.08049 686209.625 136.56369 37302.269531 142.077682 41078.730469 143.084732 37509.78125 144.093658 286554.90625 146.060196 547130.125 149.059692 578057.6875 157.101608 88746.546875 159.074234 62615.25 159.081833 116581.820312 159.089478 324761.0625 159.095062 279251.875 159.116882 49234904.0 159.138412 221495.046875 159.144241 339576.625 161.131775 53231.839844 164.584808 41665.929688 166.040359 53736.730469 166.05719 210179.65625 166.06308 179429.234375 166.086273 30573896.0 166.109634 194561.546875 166.11525 213273.890625 166.132034 45888.820312 177.0952 112928.5625 177.12738 14156555.0 177.159439 96714.851562 187.111786 92495.828125 214.122894 67811.117188 306.185089 4179964.0 324.196594 91977.3125 334.179718 591367.125 352.190582 8142885.0 396.390686 43599.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016271601 PEPMASS=387.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271601 SCANS=436 51.02388 21681.230469 55.055069 175392.046875 55.057251 17560.589844 64.318718 19538.460938 71.049927 548790.0 71.053902 23218.119141 71.086143 24650.390625 77.039703 65019.609375 79.054947 183345.9375 81.070801 98750.546875 91.054787 776150.125 92.550949 199649.859375 93.070381 123579.3125 95.049782 20650.130859 99.054718 21128.589844 101.257217 20596.099609 103.054581 293609.5 105.070343 2767697.5 107.049522 411698.375 107.056763 25543.140625 107.085739 102507.273438 115.054649 73583.59375 117.070236 2085989.5 118.077591 20981.029297 119.085838 427367.0625 120.063042 104655.367188 120.081062 17889146.0 120.099098 99527.210938 120.118896 22272.839844 121.065117 105460.09375 129.069931 88205.679688 130.077469 63354.121094 131.049179 291183.90625 131.085602 462148.15625 133.065186 62741.71875 133.10141 113361.796875 134.072708 2397918.75 135.080551 430448.625 144.093567 134767.84375 144.674042 20319.839844 146.060257 290956.15625 149.059662 286504.0 149.132751 34990.820312 157.101913 30154.029297 159.066986 34607.019531 159.073608 21519.669922 159.081543 82047.382812 159.089767 185647.25 159.095306 192242.25 159.116867 23901270.0 159.138947 77733.851562 159.144485 162361.453125 161.132248 45253.050781 166.048996 62552.179688 166.057297 131946.765625 166.063446 137722.5625 166.086288 18185390.0 166.10994 64464.46875 166.115494 119034.046875 166.147125 25140.880859 177.115997 201732.484375 177.127396 9928964.0 177.159454 63848.070312 187.112122 49121.199219 188.918991 22052.890625 192.068192 30732.550781 214.123138 29471.580078 306.14856 46834.691406 306.18512 2400092.75 324.195953 82584.460938 334.179688 389569.8125 352.190613 5190235.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271602 PEPMASS=386.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO5/c1-13(2)20(25)17-8-6-16(7-9-17)14(3)21(26)23-19(22(27)28)12-15-4-10-18(24)11-5-15/h4-11,13-14,19-20,24-25H,12H2,1-3H3,(H,23,26)(H,27,28)/t14?,19-,20?/m0/s1 INCHIAUX=LOGLBHDOJSDNHX-JEFDNNSCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271602 SCANS=437 50.866089 33004.488281 51.062851 31668.740234 55.05513 223765.859375 58.74157 36085.671875 66.680077 34496.0 68.383636 36023.339844 71.049942 351367.125 76.412514 35531.328125 79.055092 127761.320312 79.308823 38076.390625 81.070534 63135.78125 91.054787 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322.179993 978757.3125 340.19046 63398.519531 368.185944 421349.875 END IONS BEGIN IONS TITLE=CCMSLIB00016271603 PEPMASS=386.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO5/c1-13(2)20(25)17-8-6-16(7-9-17)14(3)21(26)23-19(22(27)28)12-15-4-10-18(24)11-5-15/h4-11,13-14,19-20,24-25H,12H2,1-3H3,(H,23,26)(H,27,28)/t14?,19-,20?/m0/s1 INCHIAUX=LOGLBHDOJSDNHX-JEFDNNSCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271603 SCANS=438 50.240719 40318.339844 55.055149 366665.5 59.317879 55524.351562 61.856281 37225.871094 66.325203 46515.410156 71.049873 324552.65625 76.254173 41464.011719 77.039413 74003.789062 77.429138 50191.300781 79.055023 143597.125 81.070633 129073.703125 91.054863 1621572.875 92.549179 165817.6875 92.555481 118203.78125 93.070641 110906.523438 95.049767 151411.90625 103.054947 72622.179688 105.070374 2643415.25 107.049347 282644.84375 107.085907 72972.5625 109.456978 48404.550781 115.055008 147291.6875 117.070236 3279382.0 118.065117 63570.230469 119.049477 1555990.5 119.085869 275618.125 121.064934 64786.820312 122.060066 83596.15625 123.044342 1604812.0 128.06279 74137.742188 129.070206 105301.359375 129.102936 59445.0 130.078186 123009.203125 131.085678 704855.125 133.064682 89633.890625 133.101364 95764.351562 133.915283 49070.421875 134.062439 95235.0 134.072815 2300371.25 135.080704 344534.65625 136.07579 16490494.0 136.097397 105463.992188 144.093246 228411.875 147.043991 893075.1875 147.054596 80171.007812 157.101685 67166.382812 159.089935 219975.03125 159.116913 30281210.0 159.138077 118993.023438 159.144485 198397.796875 162.054565 316972.84375 165.054688 5990897.0 177.127426 6031755.5 182.081253 11607296.0 277.158081 136978.703125 322.180237 1262807.875 350.172852 60294.710938 368.185944 537666.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271604 PEPMASS=403.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO5/c1-13(2)20(25)17-8-6-16(7-9-17)14(3)21(26)23-19(22(27)28)12-15-4-10-18(24)11-5-15/h4-11,13-14,19-20,24-25H,12H2,1-3H3,(H,23,26)(H,27,28)/t14?,19-,20?/m0/s1 INCHIAUX=LOGLBHDOJSDNHX-JEFDNNSCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271604 SCANS=439 55.055161 512129.21875 63.579262 54114.941406 64.00264 54981.109375 66.162827 55865.21875 66.49247 58595.0 71.049957 1089628.875 77.03968 86403.960938 79.054863 358362.875 81.070427 240897.9375 91.054787 2728791.75 91.060493 150223.265625 92.553787 487853.6875 93.070427 175835.703125 95.049889 187927.71875 105.059898 99227.726562 105.070328 6722097.5 105.076218 77626.640625 105.397079 58218.960938 107.049339 693903.9375 107.085823 241205.09375 115.054588 191964.21875 117.070137 5861509.5 119.049393 3110197.0 119.08577 716520.375 121.064682 377813.78125 122.06015 172169.140625 123.035004 93975.109375 123.044281 3222497.5 123.051643 59989.601562 123.05352 101324.953125 129.07019 216311.765625 130.077469 131001.296875 131.085571 1349021.375 133.06456 167973.25 133.101471 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NAME=1-hydroxyIbuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO5/c1-13(2)20(25)17-8-6-16(7-9-17)14(3)21(26)23-19(22(27)28)12-15-4-10-18(24)11-5-15/h4-11,13-14,19-20,24-25H,12H2,1-3H3,(H,23,26)(H,27,28)/t14?,19-,20?/m0/s1 INCHIAUX=LOGLBHDOJSDNHX-JEFDNNSCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271605 SCANS=440 50.050289 28595.25 53.03957 40109.050781 55.055149 338685.6875 65.039642 48664.328125 71.046349 44292.101562 71.049942 645232.3125 77.039421 77086.148438 79.054916 202473.90625 79.783768 33159.351562 81.070457 169053.578125 86.841301 31658.25 91.054802 2044098.75 91.059387 35565.539062 92.551651 365086.375 93.070282 120481.367188 95.049507 88723.367188 103.054871 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USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271606 SCANS=441 55.055099 83432.382812 56.05027 21553.369141 56.869041 7616.52002 63.376209 7717.060059 67.344009 8456.139648 71.049911 57757.429688 71.966187 10082.740234 74.024307 11977.459961 79.055107 14208.639648 81.070488 40006.058594 83.061096 27021.439453 84.045036 819134.25 84.049004 13366.330078 84.081032 13483.980469 85.02919 10627.839844 85.048607 12503.629883 91.054764 254734.328125 92.5485 20326.400391 92.554253 14468.990234 92.810944 10640.179688 95.923714 10422.980469 98.760246 9732.570312 101.070969 22664.580078 102.055382 623191.5625 105.064377 6800.450195 105.070236 379863.8125 105.07592 6789.330078 106.073433 10755.049805 107.049393 26406.439453 108.589211 9755.040039 115.054428 47189.769531 117.070152 1008840.25 118.073486 44612.421875 119.085617 44213.710938 121.065079 12397.459961 129.065399 120282.773438 130.049927 2044252.25 130.070068 33970.449219 130.077621 29263.599609 131.053833 74117.203125 131.085617 253886.90625 133.065063 10727.730469 133.101364 12940.160156 134.072708 318216.1875 134.0811 7663.709961 135.0802 42602.558594 144.09317 44306.96875 147.076248 113862.203125 148.060379 2251620.75 148.079758 46268.738281 149.027176 18304.949219 157.10173 24165.980469 159.089554 59782.890625 159.116791 9577923.0 159.137863 38638.640625 159.14447 69515.882812 159.16803 13656.370117 160.109726 9972.120117 160.120041 628906.5625 166.052856 63102.191406 177.127319 1007640.875 178.130737 39435.089844 187.111526 22461.720703 204.138184 41471.730469 205.141251 71355.703125 212.314545 10253.299805 242.153946 16304.75 251.344757 9694.849609 288.158936 199222.09375 316.154022 33450.859375 334.162842 173195.75 334.220825 14084.830078 365.457458 10218.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016271607 PEPMASS=352.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO6/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)19-14(18(24)25)8-9-15(20)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)/p-2/t11?,14-,16?/m0/s1 INCHIAUX=TVCPSXJKMYADCG-WMEQCIOUSA-L PUBMED=OHIbu_AminoAcids.mzML:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271607 SCANS=442 55.055111 453820.5 55.05759 44432.929688 56.050381 111714.03125 56.51321 36749.421875 64.895653 34354.101562 71.049919 273934.9375 71.935211 32126.140625 74.327682 29976.210938 74.332176 31497.759766 76.744827 29519.380859 79.054909 148390.625 81.07048 169790.640625 84.045059 3892926.0 84.050522 27964.789062 85.028908 77143.34375 91.050217 26729.300781 91.054802 1372338.375 92.550308 139407.03125 92.555901 74125.21875 93.070183 53609.78125 99.511757 33047.71875 102.055428 2772621.0 102.062729 38033.671875 102.236397 33648.609375 105.07029 1939461.25 107.049393 149173.46875 107.085991 80714.8125 115.054329 181604.015625 117.07016 5377034.0 118.07328 82984.796875 119.085823 237725.203125 121.065407 39339.128906 128.062195 43824.621094 129.069229 149817.0625 130.049988 8760573.0 130.077438 158681.375 131.034271 60608.160156 131.053207 123335.5 131.085617 1270351.125 133.065048 73173.546875 134.072693 1466276.25 135.080261 243775.890625 142.076904 47376.101562 144.093307 300256.28125 145.065155 47868.429688 147.076431 114829.710938 148.06041 10837733.0 157.101303 90070.523438 159.089386 277968.9375 159.094986 254909.484375 159.116837 45956716.0 159.138092 235636.765625 159.144257 323132.34375 159.159271 73070.367188 159.175217 50683.550781 160.120071 903731.5625 163.802948 38801.199219 166.053345 81549.726562 177.127335 4117906.5 177.143631 78678.53125 178.130051 60751.808594 187.111359 77389.453125 204.138107 74866.4375 205.139938 65624.976562 209.255035 34914.980469 288.15918 439077.8125 316.153778 100329.546875 334.164612 640374.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271608 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO6/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)19-14(18(24)25)8-9-15(20)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)/p-2/t11?,14-,16?/m0/s1 INCHIAUX=TVCPSXJKMYADCG-WMEQCIOUSA-L PUBMED=OHIbu_AminoAcids.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271608 SCANS=443 52.36816 1562.579956 63.57383 1376.619995 74.615143 1449.829956 79.933327 1403.670044 92.550873 5999.0 92.693581 1584.550049 95.060677 4032.300049 106.33419 1762.589966 123.053177 4554.589844 124.037239 8842.389648 136.451767 1657.119995 151.047882 3024.290039 152.031876 21250.480469 153.015839 1625.119995 159.117142 3751.629883 166.639175 1698.560059 169.057907 5365.069824 170.042587 23023.330078 170.05661 2774.570068 178.801178 1600.73999 187.111694 11227.410156 195.036743 4258.399902 196.020966 15705.330078 196.03891 2920.540039 227.102768 5584.680176 245.114868 45936.199219 246.116974 3091.47998 247.115326 1829.930054 328.150269 12512.959961 329.156433 10111.919922 338.137543 2511.320068 356.145447 122119.90625 357.150421 9752.730469 374.156036 551207.25 374.25415 3826.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016271609 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO6/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)19-14(18(24)25)8-9-15(20)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)/p-2/t11?,14-,16?/m0/s1 INCHIAUX=TVCPSXJKMYADCG-WMEQCIOUSA-L PUBMED=OHIbu_AminoAcids.mzML:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271609 SCANS=444 58.059799 2941.100098 66.702316 3509.580078 81.0495 3212.98999 85.348228 3214.340088 89.17942 3500.919922 92.549049 8695.870117 92.555069 4838.790039 93.53801 5548.529785 123.052368 5365.629883 124.037003 22170.640625 142.524399 3529.280029 143.220291 3775.550049 145.064087 3362.060059 152.031906 51992.609375 159.116837 4013.129883 165.190231 3576.649902 169.058228 3898.389893 170.042206 67043.34375 187.111923 29031.460938 195.036484 5037.089844 196.021805 37917.648438 227.104202 12286.070312 245.114822 127773.78125 246.404449 3411.139893 328.150574 33769.191406 329.154602 12335.879883 338.135132 5876.680176 356.146057 325897.40625 357.149292 7887.720215 374.05722 11158.589844 374.15683 1463330.25 374.254578 9286.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016271610 PEPMASS=369.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO6/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)19-14(18(24)25)8-9-15(20)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)/p-2/t11?,14-,16?/m0/s1 INCHIAUX=TVCPSXJKMYADCG-WMEQCIOUSA-L PUBMED=OHIbu_AminoAcids.mzML:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271610 SCANS=445 54.26619 1654.75 55.05513 20833.980469 55.057388 2884.199951 56.050331 7387.540039 67.571693 1939.77002 71.049896 21897.140625 74.060783 9065.790039 74.798309 1815.76001 79.054909 6257.810059 81.070587 11377.0 84.045036 237228.90625 84.048943 4139.580078 85.029037 3051.120117 91.054779 69573.453125 92.551758 6068.410156 102.05542 226160.109375 102.062683 3075.550049 103.054573 2538.209961 105.07032 124180.796875 105.075951 1474.640015 107.049538 10080.419922 107.085617 3663.159912 115.054352 12194.830078 117.070168 266088.6875 119.085823 11204.490234 120.057571 3827.040039 120.065804 50732.328125 129.066284 10389.919922 130.030167 4384.009766 130.049973 798678.6875 130.077255 8041.310059 130.086746 2418.370117 131.033722 3789.51001 131.053192 6266.850098 131.085602 61558.628906 133.100998 5506.189941 134.04483 5179.379883 134.062408 3589.139893 134.072739 101392.242188 135.080307 18688.259766 142.07695 2534.699951 144.093414 16864.089844 147.076294 8604.320312 148.035751 7678.910156 148.060394 1022830.0 148.091675 2806.100098 157.101791 3097.47998 159.05954 2783.399902 159.065628 2513.98999 159.082016 5228.509766 159.089539 25361.980469 159.095184 23025.039062 159.116821 3265997.5 159.138199 11587.980469 159.144455 23360.810547 159.159912 5260.859863 160.120041 62992.929688 175.932404 2207.820068 177.0952 3488.280029 177.127319 439460.21875 178.130493 5976.149902 187.11145 10954.620117 204.137573 3529.719971 205.141617 4447.779785 216.916962 2039.199951 242.153519 2383.649902 260.163879 3572.050049 288.159363 68075.15625 288.185303 2206.780029 306.169769 41023.691406 316.153687 45775.429688 334.164429 433810.375 END IONS BEGIN IONS TITLE=CCMSLIB00016271611 PEPMASS=369.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO6/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)19-14(18(24)25)8-9-15(20)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)/p-2/t11?,14-,16?/m0/s1 INCHIAUX=TVCPSXJKMYADCG-WMEQCIOUSA-L PUBMED=OHIbu_AminoAcids.mzML:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271611 SCANS=446 53.039749 24216.490234 55.055069 170539.03125 56.05035 43893.679688 58.92725 13167.400391 66.924988 15552.219727 70.070442 14784.0 71.049919 145720.4375 74.060867 17704.099609 79.054802 38821.378906 81.070427 74461.179688 82.80175 16090.0 84.045029 1796703.75 84.048958 26240.660156 84.05043 19877.650391 85.029137 34675.949219 91.04921 34328.878906 91.054787 560647.3125 92.550957 30421.369141 93.070107 29857.099609 97.800697 15943.900391 102.05542 1605169.125 102.060532 32969.109375 105.070267 852644.375 107.049248 91748.09375 107.085793 32233.470703 115.054802 58512.820312 117.07016 2182275.25 119.085854 81069.179688 120.065697 111635.109375 121.065163 20890.570312 121.750832 17730.259766 128.062347 25981.380859 129.069931 62056.878906 130.049942 5820158.5 130.077133 57514.019531 131.034363 33212.800781 131.085617 546524.8125 134.04483 73030.203125 134.062286 31448.929688 134.072632 688861.9375 135.08046 123957.492188 144.093613 134231.046875 148.060394 7568910.0 148.084869 56981.511719 157.101242 33307.761719 159.08136 66294.382812 159.089661 180299.09375 159.095169 179529.53125 159.116806 26060674.0 159.138321 94959.898438 159.144394 183955.4375 160.119476 92987.617188 165.936722 21363.380859 177.127304 2769942.0 187.111923 54040.460938 283.32251 22163.099609 288.159546 424265.46875 300.896973 25065.220703 306.169678 63625.429688 316.15387 354480.5625 320.149475 39708.609375 334.164551 3131052.0 357.705231 16179.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016271612 PEPMASS=337.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-13(17(23)24)8-14(18)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H2,18,20)(H,19,22)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=ANYLEJAFMKOPFC-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271612 SCANS=447 55.055099 1143305.125 55.057621 102286.976562 63.665421 51254.730469 70.029503 595562.875 71.049896 326507.28125 74.020531 78452.296875 74.024399 961638.1875 77.039352 82750.476562 79.054848 199624.171875 81.070602 359639.375 87.055923 6652323.5 87.060341 59607.960938 88.039917 6874603.0 91.054802 2516231.5 92.549858 88205.617188 92.554688 97571.601562 93.070236 91577.820312 93.532791 57375.128906 98.0243 118461.273438 98.306152 59485.261719 99.008186 281226.15625 103.054482 120220.453125 105.070282 2712669.75 107.049461 210888.09375 107.085617 63194.859375 115.054718 398464.3125 116.034637 1153116.125 116.062477 95982.226562 117.070152 10025353.0 118.077782 86010.976562 119.085831 475282.46875 128.062515 84823.546875 129.069901 445157.625 130.077255 281664.90625 131.074951 120997.953125 131.085587 2280069.5 133.060837 16916452.0 134.072723 2001696.125 135.080734 384955.4375 142.086288 227458.859375 144.093246 569957.9375 145.064606 246554.875 150.091553 125519.648438 157.101456 134010.5 159.066345 111789.601562 159.081268 259755.15625 159.089508 679598.75 159.09494 595380.8125 159.116837 110870240.0 159.13797 600260.625 159.144455 840571.0625 159.152039 275229.375 159.175095 131148.796875 160.12056 113387.210938 162.090973 168248.78125 177.127335 6552012.5 186.127472 299221.6875 187.112 222095.671875 204.138275 1703932.0 204.156677 126092.640625 214.122498 2057282.875 214.139664 50420.761719 260.128601 531171.3125 262.875824 62971.230469 273.159943 254559.9375 274.143677 5059400.5 274.167053 80812.539062 295.25589 70199.929688 301.154114 135680.65625 302.138519 12836213.0 302.165436 184126.421875 319.164429 559307.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016271613 PEPMASS=359.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-13(17(23)24)8-14(18)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H2,18,20)(H,19,22)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=ANYLEJAFMKOPFC-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271613 SCANS=448 60.664791 1412.02002 92.551727 13621.570312 109.037598 3416.75 110.071716 3641.699951 117.07 3139.320068 126.330193 1767.400024 137.032501 1681.410034 138.01619 8573.129883 140.113312 1723.719971 145.065277 1733.109985 155.042694 103988.828125 156.076797 3196.590088 159.116989 3902.649902 168.506805 1614.810059 177.126465 1597.680054 181.021835 35364.828125 183.065918 1628.72998 187.111664 8748.919922 215.314331 1662.689941 226.120026 1847.910034 244.131332 9917.209961 245.114624 21136.769531 252.135132 5118.649902 270.146454 134920.796875 305.154724 2482.800049 324.120422 22257.980469 341.114075 1167.660034 341.146942 73325.226562 342.131134 225743.640625 359.157501 348739.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271614 PEPMASS=354.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-13(17(23)24)8-14(18)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H2,18,20)(H,19,22)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=ANYLEJAFMKOPFC-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271614 SCANS=449 51.22274 10155.990234 55.055061 169325.546875 55.057281 17562.539062 55.982632 17680.699219 57.284161 12550.330078 70.029427 94641.953125 71.050041 77939.75 71.654892 13160.370117 74.024353 180948.421875 79.055054 29034.570312 81.07048 65056.339844 84.045174 29102.480469 87.055923 1615752.375 88.039932 1460636.75 91.049133 8538.19043 91.054764 450481.34375 91.703552 14194.860352 92.552551 65257.640625 98.023972 42763.019531 99.008324 44382.390625 105.070312 526214.8125 105.077293 33443.589844 107.04969 38116.648438 115.054802 68270.523438 116.034653 222292.15625 117.070183 1588083.5 118.072777 24603.109375 119.077553 20060.560547 119.085808 76480.117188 128.062973 15509.070312 129.069855 53645.398438 130.05014 35476.75 130.069321 21157.429688 130.078033 56857.308594 131.053391 35632.378906 131.071075 26188.560547 131.085571 426258.4375 132.054367 37219.769531 133.060852 4389456.0 134.072693 356528.125 135.080414 54406.238281 142.086594 54002.550781 143.085648 19112.449219 144.093323 95369.578125 145.065781 34819.328125 147.077438 18206.759766 150.092026 25004.089844 157.101288 24552.589844 159.066299 29544.109375 159.082123 56337.488281 159.089584 193583.15625 159.095139 172792.609375 159.116852 23738132.0 159.138824 88070.65625 159.144455 149736.140625 159.152252 52247.300781 160.120026 305528.46875 161.123169 102290.6875 162.09079 31751.140625 162.127213 41546.140625 177.115997 34461.378906 177.12735 1709637.875 180.505417 17073.839844 186.127563 34936.539062 187.112152 32139.650391 204.138458 413930.03125 214.105896 11200.169922 214.122528 459321.1875 260.127716 97766.648438 273.159393 133318.65625 274.143585 1539401.75 285.957184 14920.490234 291.787201 15732.0 301.154602 189057.703125 302.068298 56205.679688 302.138519 7812291.5 306.709412 17746.769531 319.164948 1763526.75 356.249298 16635.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016271615 PEPMASS=379.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-arginine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=N)NCCC[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30N4O4/c1-11(2)16(24)14-8-6-13(7-9-14)12(3)17(25)23-19(21)22-10-4-5-15(20)18(26)27/h6-9,11-12,15-16,24H,4-5,10,20H2,1-3H3,(H,26,27)(H3,21,22,23,25)/t12?,15-,16?/m0/s1 INCHIAUX=IOTSHTORYWHBRD-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271615 SCANS=450 53.8699 31341.099609 55.055191 59279.160156 56.12447 32223.320312 60.054089 27612.429688 60.056561 371222.34375 70.065933 2106433.25 71.049911 249249.71875 72.08168 307287.1875 79.054703 48001.449219 81.070358 53485.351562 91.029167 37109.070312 91.054863 222045.015625 92.552788 82381.976562 94.806427 45426.800781 95.060753 65988.15625 97.076714 204189.90625 98.060349 50726.058594 105.070358 862619.0625 107.049423 52567.210938 112.08728 1468103.25 113.07132 393674.125 113.306351 39911.140625 114.055099 148002.828125 114.102921 392922.625 115.054443 40779.070312 115.086906 1158584.5 116.064583 36973.589844 116.070923 1396536.625 116.079201 65166.179688 117.070129 1446214.5 128.061417 47130.511719 130.09758 731804.9375 131.085403 267509.53125 134.072754 540682.5 135.080612 113264.570312 141.065872 80364.460938 144.092758 55352.589844 145.064804 131717.640625 157.108963 186516.375 158.092392 4025894.25 158.105774 98886.65625 159.076614 187354.703125 159.116821 16771352.0 159.138077 55745.460938 159.144348 123940.117188 166.969437 55211.960938 175.103302 77431.296875 175.118927 2457186.0 175.134903 66513.179688 177.127365 1088485.75 187.111969 543853.6875 201.098175 2421639.5 204.138275 430471.53125 255.186646 43426.859375 256.170166 72708.546875 257.20224 89976.59375 258.185059 187816.34375 283.181488 152223.75 298.191833 126011.171875 300.207397 67537.953125 301.190887 1323356.875 302.139709 91688.09375 302.174683 2163081.25 315.215881 45661.628906 327.172089 87602.9375 343.211639 155678.875 344.163666 53504.269531 344.196472 3327367.0 361.223145 4021896.0 379.233673 19646478.0 379.333191 117298.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016271616 PEPMASS=401.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-arginine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=N)NCCC[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30N4O4/c1-11(2)16(24)14-8-6-13(7-9-14)12(3)17(25)23-19(21)22-10-4-5-15(20)18(26)27/h6-9,11-12,15-16,24H,4-5,10,20H2,1-3H3,(H,26,27)(H3,21,22,23,25)/t12?,15-,16?/m0/s1 INCHIAUX=IOTSHTORYWHBRD-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271616 SCANS=451 66.666771 1425.609985 66.812187 1399.449951 70.065689 3614.719971 70.925591 1748.97998 71.071678 1589.959961 74.025177 1550.439941 76.981812 1650.819946 92.046967 2216.77002 92.550591 26418.169922 117.625282 1694.119995 134.068329 3813.860107 137.068527 33013.578125 151.095551 18074.619141 159.116287 3508.25 162.063599 4335.549805 167.030731 1828.589966 171.531494 1909.849976 179.074432 2837.790039 179.090317 74943.65625 179.103516 1578.73999 180.07457 9380.839844 187.110901 2556.290039 197.100861 5648.540039 214.650818 2010.869995 244.129898 3025.459961 245.115372 10505.929688 323.171387 8470.179688 340.200439 2901.439941 341.18338 306653.75 342.167114 38977.828125 357.224182 3888.199951 359.195709 8033.549805 366.177856 10675.639648 383.205139 197705.84375 384.189117 56324.589844 401.215912 373601.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016271617 PEPMASS=379.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-arginine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30N4O4/c1-11(2)16(24)14-8-6-13(7-9-14)12(3)17(25)23-15(18(26)27)5-4-10-22-19(20)21/h6-9,11-12,15-16,24H,4-5,10H2,1-3H3,(H,23,25)(H,26,27)(H4,20,21,22)/t12?,15-,16?/m0/s1 INCHIAUX=KVTIXSGEPCXYHB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271617 SCANS=452 53.8699 31341.099609 55.055191 59279.160156 56.12447 32223.320312 60.054089 27612.429688 60.056561 371222.34375 70.065933 2106433.25 71.049911 249249.71875 72.08168 307287.1875 79.054703 48001.449219 81.070358 53485.351562 91.029167 37109.070312 91.054863 222045.015625 92.552788 82381.976562 94.806427 45426.800781 95.060753 65988.15625 97.076714 204189.90625 98.060349 50726.058594 105.070358 862619.0625 107.049423 52567.210938 112.08728 1468103.25 113.07132 393674.125 113.306351 39911.140625 114.055099 148002.828125 114.102921 392922.625 115.054443 40779.070312 115.086906 1158584.5 116.064583 36973.589844 116.070923 1396536.625 116.079201 65166.179688 117.070129 1446214.5 128.061417 47130.511719 130.09758 731804.9375 131.085403 267509.53125 134.072754 540682.5 135.080612 113264.570312 141.065872 80364.460938 144.092758 55352.589844 145.064804 131717.640625 157.108963 186516.375 158.092392 4025894.25 158.105774 98886.65625 159.076614 187354.703125 159.116821 16771352.0 159.138077 55745.460938 159.144348 123940.117188 166.969437 55211.960938 175.103302 77431.296875 175.118927 2457186.0 175.134903 66513.179688 177.127365 1088485.75 187.111969 543853.6875 201.098175 2421639.5 204.138275 430471.53125 255.186646 43426.859375 256.170166 72708.546875 257.20224 89976.59375 258.185059 187816.34375 283.181488 152223.75 298.191833 126011.171875 300.207397 67537.953125 301.190887 1323356.875 302.139709 91688.09375 302.174683 2163081.25 315.215881 45661.628906 327.172089 87602.9375 343.211639 155678.875 344.163666 53504.269531 344.196472 3327367.0 361.223145 4021896.0 379.233673 19646478.0 379.333191 117298.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016271618 PEPMASS=401.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-arginine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30N4O4/c1-11(2)16(24)14-8-6-13(7-9-14)12(3)17(25)23-15(18(26)27)5-4-10-22-19(20)21/h6-9,11-12,15-16,24H,4-5,10H2,1-3H3,(H,23,25)(H,26,27)(H4,20,21,22)/t12?,15-,16?/m0/s1 INCHIAUX=KVTIXSGEPCXYHB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271618 SCANS=453 66.666771 1425.609985 66.812187 1399.449951 70.065689 3614.719971 70.925591 1748.97998 71.071678 1589.959961 74.025177 1550.439941 76.981812 1650.819946 92.046967 2216.77002 92.550591 26418.169922 117.625282 1694.119995 134.068329 3813.860107 137.068527 33013.578125 151.095551 18074.619141 159.116287 3508.25 162.063599 4335.549805 167.030731 1828.589966 171.531494 1909.849976 179.074432 2837.790039 179.090317 74943.65625 179.103516 1578.73999 180.07457 9380.839844 187.110901 2556.290039 197.100861 5648.540039 214.650818 2010.869995 244.129898 3025.459961 245.115372 10505.929688 323.171387 8470.179688 340.200439 2901.439941 341.18338 306653.75 342.167114 38977.828125 357.224182 3888.199951 359.195709 8033.549805 366.177856 10675.639648 383.205139 197705.84375 384.189117 56324.589844 401.215912 373601.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016271619 PEPMASS=360.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-histidine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H25N3O4/c1-11(2)17(23)14-6-4-13(5-7-14)12(3)18(24)22-16(19(25)26)8-15-9-20-10-21-15/h4-7,9-12,16-17,23H,8H2,1-3H3,(H,20,21)(H,22,24)(H,25,26)/t12?,16-,17?/m0/s1 INCHIAUX=NFXHIMGUCUUAPJ-PDOTXMHQSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271619 SCANS=454 52.600391 25767.599609 55.055241 54139.808594 65.300819 34113.269531 66.553886 27590.730469 69.897278 24247.429688 71.04982 182880.5625 75.002274 27339.140625 79.054932 72891.148438 81.045418 39394.589844 81.07061 30763.789062 82.053001 55011.980469 83.061028 510747.59375 85.544037 37469.640625 91.054893 243859.109375 91.063911 27356.839844 92.549362 94565.648438 92.555443 54723.980469 92.794243 26103.849609 93.045326 387832.40625 93.070381 43265.371094 95.06089 612112.25 105.070297 1047063.6875 107.049606 71855.179688 107.085693 37245.269531 110.056023 123859.203125 110.07164 18861172.0 110.08371 99307.976562 110.087303 124423.296875 111.055473 45079.078125 112.087334 109026.132812 115.054527 52461.601562 117.070152 1595663.375 118.420303 29372.880859 131.085785 254108.96875 133.064819 36439.101562 134.072647 931850.5625 135.080643 131730.203125 138.065826 156332.625 139.04982 58584.289062 144.093109 38968.511719 145.064896 67857.078125 156.076767 13110873.0 159.116806 8523299.0 175.475067 35022.089844 177.11142 66589.992188 177.127289 2125314.25 177.143219 37221.109375 186.127502 38687.371094 187.112045 354713.5625 214.122314 222626.96875 214.228516 26654.669922 229.152954 33849.640625 246.378754 31384.339844 251.154984 161066.65625 279.14975 48961.050781 296.175476 4522613.0 301.467896 35928.78125 324.170044 748107.5625 342.180939 11321417.0 360.191895 463457.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016271620 PEPMASS=382.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-histidine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H25N3O4/c1-11(2)17(23)14-6-4-13(5-7-14)12(3)18(24)22-16(19(25)26)8-15-9-20-10-21-15/h4-7,9-12,16-17,23H,8H2,1-3H3,(H,20,21)(H,22,24)(H,25,26)/t12?,16-,17?/m0/s1 INCHIAUX=NFXHIMGUCUUAPJ-PDOTXMHQSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271620 SCANS=455 55.054661 2515.070068 56.25758 1519.97998 60.05595 9172.839844 70.065918 46228.589844 71.049583 4153.549805 71.069313 17788.400391 72.072304 2465.689941 72.081017 5346.560059 73.084457 3363.820068 76.507271 1910.390015 81.77536 1808.709961 84.962799 1763.73999 91.05439 4086.639893 92.05748 2626.77002 92.550179 4262.47998 92.555183 2804.840088 95.558731 2719.379883 97.076111 5145.459961 98.079628 2530.22998 105.070518 13233.629883 106.073593 11014.990234 107.076622 4370.140137 110.071457 2608.52002 112.079964 2164.679932 112.08728 30197.660156 113.071083 7131.540039 113.083847 2062.399902 113.090828 15502.55957 114.074448 3317.100098 114.094002 3557.530029 114.102676 5420.75 115.08699 15196.099609 116.058167 2173.649902 116.0709 19133.890625 116.090233 8470.070312 117.068619 16200.769531 117.091873 3252.070068 118.073959 30289.359375 119.077301 10099.709961 130.097687 10256.389648 131.085571 3948.0 131.100616 6641.560059 132.053497 12635.820312 132.088623 4406.290039 132.1017 3714.129883 134.072159 7083.899902 135.076019 7844.240234 136.080139 2209.060059 154.398743 1990.51001 158.09256 42767.609375 158.104279 2072.100098 159.077011 2488.959961 159.097351 33551.230469 159.116776 151335.296875 160.047958 6573.25 160.081573 2787.050049 160.097198 34337.679688 160.120117 273318.125 161.082047 2335.649902 161.100189 13165.389648 161.123444 113936.203125 161.137268 2279.629883 162.126892 46932.488281 175.119202 23231.039062 176.123306 20964.080078 177.124924 27003.869141 178.058746 14759.55957 178.130234 18126.560547 179.133499 9951.730469 180.136536 7403.379883 187.11203 4110.109863 188.115387 7573.509766 189.118042 5904.669922 189.147095 2558.050049 190.121506 4172.950195 201.098663 12091.44043 202.101959 21470.730469 203.102905 27498.990234 204.037872 4275.299805 204.106216 10398.240234 205.141617 4082.73999 206.144867 4658.589844 207.147842 2880.540039 227.104874 6481.310059 245.114731 85472.078125 259.186157 3385.929932 261.193634 2286.929932 284.186401 2368.919922 286.188873 2158.449951 288.160156 3828.659912 301.200806 2506.399902 302.194611 10083.830078 303.180176 8688.540039 304.17688 2957.699951 304.206238 19205.720703 305.18335 52186.628906 306.172058 5894.049805 344.21933 2536.830078 345.200073 16170.299805 346.201385 2321.72998 347.141571 2519.610107 347.205139 100927.453125 362.2258 19259.189453 364.167847 11344.509766 364.231598 127715.476562 382.136841 5955.77002 382.174744 92382.328125 382.241852 740027.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271621 PEPMASS=351.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H26N2O5/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)20-14(18(24)25)8-9-15(19)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H2,19,21)(H,20,23)(H,24,25)/t11?,14-,16?/m0/s1 INCHIAUX=RPHDGTOYFPVNMP-WMEQCIOUSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271621 SCANS=456 55.055149 1117836.25 56.050499 198414.78125 71.049911 505058.03125 77.039307 191075.953125 79.055054 191236.4375 81.07058 298890.625 83.061073 6461258.0 83.066116 295960.5 84.045059 11536108.0 84.081512 891925.0 85.028923 103377.117188 87.521133 130257.992188 91.054787 2735634.75 92.550171 501517.71875 101.071388 4321240.5 102.055458 972326.0 103.054672 187001.25 105.070374 3427264.25 107.04908 324217.03125 107.085373 140553.796875 115.054443 623801.8125 117.070213 19705616.0 117.519402 116853.03125 118.184532 122732.0625 119.085793 279142.875 128.062515 298199.03125 129.065964 26888820.0 130.030014 208396.21875 130.050003 39165468.0 130.077255 520292.34375 131.085632 3378138.0 134.072708 2752397.0 134.082382 184509.640625 135.080383 427353.5 144.093414 1014862.125 145.065292 283629.125 147.076431 25702572.0 157.101746 275299.8125 159.066177 224895.625 159.081863 347500.96875 159.089539 1227312.125 159.095093 1088463.625 159.116867 167257952.0 159.138184 663624.0625 159.144455 1188496.125 159.175095 168542.09375 177.111496 212186.0 177.12738 8015113.5 177.143158 266297.90625 187.112717 695587.4375 204.138336 17240144.0 236.728409 114491.296875 270.151947 140047.34375 270.184814 405372.0625 287.176239 240098.21875 288.158356 238458.03125 315.170563 1090663.625 316.15387 314187.0 333.180084 2084515.375 333.217041 578048.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016271622 PEPMASS=368.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H26N2O5/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)20-14(18(24)25)8-9-15(19)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H2,19,21)(H,20,23)(H,24,25)/t11?,14-,16?/m0/s1 INCHIAUX=RPHDGTOYFPVNMP-WMEQCIOUSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271622 SCANS=457 53.039719 7734.149902 55.055119 88902.578125 55.24028 6890.27002 56.050449 22085.380859 56.739948 7896.569824 58.992241 8283.019531 60.805531 7220.350098 63.24828 7825.259766 63.304581 7784.259766 67.055054 7287.47998 71.050011 49436.410156 71.052933 8826.889648 77.039368 11581.320312 79.054871 14793.110352 81.070442 37847.121094 83.061058 517346.0625 83.066078 22948.460938 84.045067 1015005.625 84.049133 15038.480469 84.050331 14827.30957 85.029099 11255.580078 87.055847 29448.150391 87.162621 8781.530273 88.040047 13532.769531 89.966118 8639.349609 90.642151 9820.55957 91.054741 231910.125 92.553238 14657.870117 99.429237 11560.669922 101.071404 478971.65625 101.078209 18226.400391 102.055481 65816.007812 105.070381 322686.0625 107.049057 21246.859375 107.08577 12350.719727 115.054298 45019.109375 117.070213 1442571.75 119.085808 27984.339844 128.063065 15725.660156 129.06601 3140869.75 129.628967 9057.969727 130.050018 3793575.5 130.077148 34425.171875 131.085602 283395.8125 133.060684 67763.492188 134.062607 11985.55957 134.072769 220800.59375 135.080963 50512.101562 144.093231 72466.546875 145.065414 14141.660156 145.214508 10000.870117 147.076431 2682036.0 147.100632 14043.919922 150.091858 15807.75 157.101379 24447.419922 159.074203 20862.539062 159.089645 108409.84375 159.095108 104630.273438 159.116882 16090953.0 159.13826 59973.148438 159.144424 119719.226562 160.119949 18216.730469 162.090836 19279.789062 177.127441 812710.75 177.143417 20923.650391 187.112381 69227.726562 204.138351 1694321.75 211.024826 11221.660156 270.148651 30194.230469 274.142761 16895.060547 287.175507 81850.007812 288.158875 29878.519531 302.138367 114806.429688 315.170135 373535.25 315.207153 16573.230469 316.154266 170968.40625 319.164368 30159.679688 333.180756 1470732.125 END IONS BEGIN IONS TITLE=CCMSLIB00016271623 PEPMASS=338.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H23NO6/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)18-13(17(23)24)8-14(19)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H,18,22)(H,19,20)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=FISJUJNXJVPCBI-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271623 SCANS=458 55.055111 128522.460938 67.054893 8382.019531 70.029671 11142.280273 71.013741 10478.320312 71.046288 9001.379883 71.04995 83219.359375 74.020493 14328.990234 74.024406 207251.796875 77.039337 9505.69043 79.054993 29737.890625 81.070557 57369.929688 87.055817 21303.849609 88.03994 708060.875 91.054817 420860.21875 92.552689 23087.25 93.070412 19689.320312 103.054443 13715.370117 104.062408 7437.939941 105.070343 516443.4375 107.049629 39239.519531 107.0858 21305.470703 115.054382 64313.019531 115.320312 7336.939941 116.02626 15627.80957 116.034592 373329.5 116.062286 9260.009766 117.070198 1498340.75 118.073479 32039.720703 119.085854 126717.65625 121.064774 11449.19043 128.062424 21999.630859 129.070129 51336.511719 130.077911 47664.0 131.085617 348703.3125 133.060623 59557.320312 133.100769 13622.669922 134.044891 2778269.0 134.061905 27307.519531 134.072556 428950.875 135.080902 56912.378906 144.093292 82107.539062 145.065353 14322.759766 157.101166 21746.810547 159.066193 9964.679688 159.081528 33481.199219 159.089325 88407.09375 159.09494 67023.453125 159.116882 13953380.0 159.138 80865.84375 159.144135 95569.109375 159.152222 37986.320312 159.175217 12187.179688 160.120148 489115.40625 163.074966 22778.330078 177.127411 1301239.375 178.131012 19911.609375 187.112503 13567.469727 204.138397 19057.519531 205.123398 44183.179688 205.138687 10080.450195 214.121841 44541.441406 274.14386 114242.242188 275.148468 36560.890625 302.138519 139096.0 303.142395 56094.871094 320.149323 131145.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016271624 PEPMASS=360.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H23NO6/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)18-13(17(23)24)8-14(19)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H,18,22)(H,19,20)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=FISJUJNXJVPCBI-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271624 SCANS=459 56.885719 2102.52002 62.528549 2221.620117 70.744537 2158.929932 71.049896 7608.620117 72.144669 2049.639893 83.060982 20125.740234 87.79641 2691.889893 91.054947 10560.19043 92.552254 19283.960938 93.045387 19282.400391 93.070534 5447.720215 95.060928 25701.449219 105.070282 42826.488281 107.085388 2345.320068 110.056091 6739.459961 110.071678 874195.25 111.056213 3228.649902 112.087067 4506.819824 115.054893 4176.549805 117.070183 70330.09375 119.085762 3114.199951 120.095062 2316.530029 129.070084 2902.5 129.771927 2483.409912 131.085495 12434.360352 134.072769 39117.691406 135.080582 5817.669922 138.066101 6300.529785 144.09375 4214.640137 145.064865 3865.909912 155.042999 8053.310059 156.02681 97674.273438 156.049561 3413.860107 156.076797 626020.6875 159.082245 2927.27002 159.116837 414305.4375 170.932587 2423.77002 177.111435 3898.159912 177.127319 98629.773438 181.021072 3636.860107 182.005325 12177.80957 185.113693 2564.73999 187.111694 29875.529297 198.076202 8068.069824 198.127609 2993.820068 200.251541 2539.76001 214.12294 6627.209961 227.103302 7485.859863 244.130661 5607.470215 245.114777 37373.019531 251.154373 6663.790039 251.874542 2386.810059 270.146851 15375.200195 271.148529 15945.589844 296.175629 220572.671875 296.203522 3363.850098 298.192627 3515.310059 324.170166 36171.710938 342.095978 4203.850098 342.13092 174386.921875 342.179962 522396.3125 342.215973 9261.589844 343.134766 22664.289062 360.140869 369033.53125 360.186981 4733.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016271625 PEPMASS=355.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H23NO6/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)18-13(17(23)24)8-14(19)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H,18,22)(H,19,20)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=FISJUJNXJVPCBI-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271625 SCANS=460 52.326092 16335.080078 52.79491 18293.630859 55.055069 284591.53125 56.53878 19614.820312 63.314541 17141.060547 70.029457 35425.101562 71.013382 20697.060547 71.049942 157250.3125 74.024437 470763.78125 79.054878 55349.488281 81.070427 119654.953125 87.293419 18522.080078 88.039932 1667683.625 88.047951 27954.480469 91.05484 762776.625 92.547913 32048.080078 92.554077 133039.109375 93.070374 29077.220703 103.054497 27225.220703 105.070381 1166269.5 107.049522 83852.273438 107.08548 18701.460938 107.219856 20054.470703 115.054718 80742.703125 116.034576 893552.875 117.070183 2867729.25 119.085793 185804.53125 119.296707 23941.519531 128.062073 29902.789062 129.069839 95048.226562 130.077881 95907.773438 131.085709 727915.75 132.029434 24414.679688 133.101044 43576.328125 134.023819 57429.109375 134.044891 9270923.0 134.061661 65344.550781 134.072495 907176.75 135.080673 117979.3125 144.093079 182298.5 145.065445 23176.980469 147.080154 35562.699219 157.101517 36191.640625 159.059189 23864.839844 159.089371 231086.140625 159.095016 178844.25 159.116898 33655728.0 159.138275 150906.484375 159.144196 226899.234375 159.1521 84031.046875 160.120392 146707.390625 162.128311 24281.779297 163.074585 47978.070312 177.127365 3356635.5 186.127289 34734.898438 187.112091 45885.261719 204.138092 44190.109375 205.122757 192912.671875 214.122879 91907.351562 252.121597 20920.029297 254.384796 23261.080078 274.143829 442417.0 302.087463 27022.660156 302.138428 1053761.625 320.149139 3599032.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271626 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-histidine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1c[nH]cn1)C(O)=O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271626 SCANS=461 54.034981 1149.290039 56.0504 2104.919922 58.06604 2103.899902 65.610283 1067.589966 68.050217 2641.179932 73.140373 1067.400024 74.626732 1075.119995 75.147621 1142.52002 78.293854 1139.140015 81.04509 2789.790039 82.053223 13148.30957 82.214149 1128.48999 83.061043 45550.058594 85.076889 2046.51001 86.097183 11556.849609 92.550667 2351.929932 93.045319 37946.890625 95.060928 51325.519531 95.067093 2505.929932 102.58696 1114.98999 110.047089 1831.349976 110.055901 7047.47998 110.059113 5650.5 110.071671 912549.0 110.08419 4670.680176 110.087502 5719.100098 111.055603 4769.859863 112.997009 1279.839966 114.102982 3046.429932 138.066025 2275.25 142.134018 1660.170044 156.026794 18865.619141 156.048096 3140.23999 156.076813 223885.859375 156.104858 1450.160034 156.112228 11582.639648 156.149429 16643.029297 END IONS BEGIN IONS TITLE=CCMSLIB00016271627 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-histidine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1c[nH]cn1)C(O)=O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271627 SCANS=462 51.422241 766.679993 63.582512 937.909973 77.042297 2137.26001 83.061142 1436.400024 86.096992 22456.810547 92.554062 1848.359985 93.037277 1571.72998 93.045174 1698.890015 95.061096 2752.139893 103.373039 938.330017 105.073402 22428.330078 109.070709 892.960022 110.071663 38955.421875 116.685577 1135.599976 123.083511 1212.819946 128.070663 1344.0 128.107086 4350.220215 133.104431 6091.240234 156.076416 7301.450195 156.11264 6772.649902 156.149979 2625.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016271628 PEPMASS=150.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-methionine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](N)C(O)=O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271628 SCANS=463 52.704681 1177.969971 56.0504 152813.703125 56.054359 1901.880005 57.034439 1133.689941 61.008991 1710.47998 61.011539 99129.453125 62.982609 6921.439941 68.325668 1156.069946 74.024384 16024.040039 74.060806 22270.859375 75.027046 2128.169922 77.006508 1981.349976 77.969643 1320.369995 83.02668 1313.77002 84.045067 16136.019531 85.011421 1776.079956 85.029022 8361.570312 86.049561 4391.470215 86.097023 10791.139648 86.10067 1035.079956 87.026993 36667.058594 87.032372 1851.900024 91.02182 1137.579956 92.550034 1795.089966 92.555 1418.339966 102.055443 110835.320312 104.053307 369611.625 105.000847 5321.310059 105.037354 6325.279785 105.070457 1694.52002 106.950989 1291.630005 120.003342 19391.880859 122.073372 2011.609985 132.054642 4301.189941 133.031891 328055.65625 150.013763 15100.950195 150.058197 64473.121094 150.076508 1929.380005 150.092056 2714.73999 150.10437 41290.238281 150.127625 10606.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016271629 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tyrosine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccc(O)cc1)C(O)=O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271629 SCANS=464 50.59296 941.869995 58.065868 2016.880005 60.62067 996.169983 61.984741 937.01001 75.167809 1021.960022 91.054962 8268.160156 92.55188 2274.709961 95.049553 3575.129883 103.9067 1233.560059 108.723717 1045.359985 117.500679 1106.819946 119.049561 15052.030273 123.044273 23231.689453 128.079163 1270.050049 136.052917 1217.209961 136.075745 55225.238281 136.086578 2076.560059 142.487885 1078.310059 147.044205 10911.030273 165.054642 27017.570312 175.966461 1166.52002 182.08078 3276.850098 182.093979 2160.389893 182.116943 2732.030029 182.190735 1556.170044 197.944855 1152.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016271630 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tyrosine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccc(O)cc1)C(O)=O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271630 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271630 SCANS=465 56.0504 2477.669922 58.066132 2890.530029 60.540668 1171.040039 60.669392 1247.5 65.03949 1764.619995 68.794144 1175.369995 69.629242 1186.410034 77.039772 2325.350098 81.04525 10758.709961 82.053162 7640.72998 83.061089 38888.199219 83.066071 1901.829956 87.758499 1594.079956 91.050301 1621.280029 91.054817 136093.84375 92.548798 1375.560059 92.553436 3121.409912 93.045303 34885.710938 93.070503 3279.620117 93.68222 1369.900024 94.065819 3442.320068 95.044769 903.710022 95.049713 63733.941406 95.06073 13859.169922 99.27066 1542.680054 103.054604 6375.430176 107.049599 6827.100098 108.056099 14811.219727 108.081284 1643.839966 109.04007 4925.569824 109.064133 31081.960938 110.071663 270199.65625 111.055847 6039.529785 111.091873 2227.699951 118.065231 10633.610352 119.049423 266150.3125 120.664948 1468.089966 121.065071 12377.240234 121.07605 5996.970215 123.044289 388367.84375 136.042358 5921.5 136.050751 364751.84375 136.075714 960062.875 136.093094 3985.969971 136.097656 7372.049805 137.059692 5512.879883 138.102554 12777.379883 147.044052 170313.09375 147.810089 1488.640015 154.061142 44084.898438 159.013077 4468.919922 161.071335 1663.089966 164.045334 4297.160156 164.070206 1863.800049 164.665298 1452.030029 165.054626 431693.15625 182.056732 41525.890625 182.080383 29447.5 182.092651 131145.78125 182.138138 2342.149902 189.063828 1670.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016271631 PEPMASS=175.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-arginine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCNC(N)=N)C(O)=O INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271631 SCANS=466 51.284382 1205.72998 51.34589 1432.01001 56.787579 1381.319946 58.06601 2293.689941 60.056519 257769.8125 70.055794 2226.320068 70.065933 808302.0 70.073799 5485.669922 71.049957 12022.290039 72.081581 38514.050781 86.097214 2565.76001 87.100632 2316.76001 88.076317 6222.060059 92.550751 3090.669922 97.076492 10281.769531 98.06041 9827.120117 103.12352 1948.109985 104.12661 3666.780029 110.763458 1410.189941 112.075706 2450.219971 112.087257 83511.15625 113.071472 11464.660156 114.102821 15308.129883 115.086906 16105.139648 116.070908 653974.5 116.087723 4513.200195 125.003593 1926.640015 129.102432 29426.75 130.086838 20248.869141 130.097488 320367.09375 130.106003 52882.789062 130.116852 2925.780029 133.097244 5758.589844 140.080902 4025.360107 141.065689 6335.930176 147.043579 1997.630005 152.014191 1615.420044 157.108475 50877.640625 158.092422 253717.828125 159.076828 3975.379883 174.969208 8372.099609 175.051117 2518.080078 175.087112 10460.820312 175.093353 5095.399902 175.118942 1264926.625 175.143997 9883.570312 175.149948 7368.089844 175.161591 10164.370117 184.858002 1766.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016271632 PEPMASS=197.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-arginine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCNC(N)=N)C(O)=O INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271632 SCANS=467 54.748421 1074.02002 58.065948 1342.420044 59.409489 1073.969971 65.011963 1369.51001 65.242523 1018.570007 67.300179 1203.609985 77.648643 1060.650024 80.948517 2050.459961 82.03833 7236.919922 83.644012 1296.119995 86.634308 1343.180054 92.551277 4257.75 120.041901 3005.120117 120.115334 5165.100098 135.052872 2167.399902 137.068573 121976.023438 138.052582 165789.1875 138.103561 3934.469971 149.652115 1460.23999 150.961411 1368.449951 152.080017 2483.639893 155.079132 2077.5 156.026382 2837.030029 162.050156 2270.850098 162.063828 48350.371094 163.047653 5729.629883 179.057785 1963.930054 179.090317 380911.1875 180.07431 117661.132812 180.090652 1877.069946 197.074692 2018.73999 197.100967 134941.265625 197.128036 4687.790039 197.142456 2192.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271633 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-phenylalanine (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccccc1)C(O)=O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271633 SCANS=468 56.587528 1150.719971 59.231781 881.48999 59.3078 1078.930054 65.996193 883.469971 68.588043 967.369995 72.19973 1167.560059 79.054893 1605.5 79.999039 964.099976 83.643669 1112.119995 92.552521 11920.19043 93.07045 6775.339844 93.216888 1103.119995 93.502708 1028.119995 103.048073 2134.560059 103.054657 30469.800781 107.049522 8975.700195 109.762154 1089.050049 120.081032 565819.75 120.099274 4032.889893 121.064789 1401.300049 131.04924 15501.290039 149.059952 7206.399902 166.086304 25134.650391 166.098984 2235.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016271634 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-phenylalanine (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccccc1)C(O)=O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271634 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271634 SCANS=469 51.023911 3866.820068 57.162861 2718.51001 65.039429 2608.77002 65.892639 2303.070068 77.039429 7651.990234 78.404747 3033.389893 78.409264 2388.669922 79.054878 26852.060547 79.755852 2387.969971 90.771202 2169.139893 91.05471 24333.810547 91.058693 2026.349976 91.100906 2417.22998 91.534882 2466.919922 92.551567 6385.169922 93.070473 62565.21875 95.049721 7406.069824 103.054672 353548.53125 105.044823 3034.679932 107.049568 110965.546875 107.056847 5236.220215 119.073502 6719.47998 120.04744 6209.120117 120.062866 35923.558594 120.081047 5925312.5 120.09906 34868.0 120.119797 5113.100098 121.065086 3112.590088 131.049225 180433.953125 131.05957 2439.409912 149.059891 68708.601562 149.068695 1499.300049 166.086258 244357.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016271635 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tryptophan (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=OHIbu_AminoAcids.mzML:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271635 SCANS=470 56.050331 2542.320068 62.02462 2709.370117 70.029694 7618.669922 71.01342 5008.410156 72.081383 2546.340088 74.024429 35746.449219 74.060982 4317.439941 77.710327 1943.300049 84.045303 4997.890137 87.056038 9263.94043 88.039932 49273.910156 89.023933 5199.97998 89.039467 4282.930176 90.055611 4273.680176 91.054832 18060.550781 92.550301 4364.209961 98.060341 6313.569824 99.008308 11283.150391 102.055527 2954.98999 110.240082 2545.419922 114.018898 9962.0 115.054604 49510.839844 116.049789 3598.909912 116.06356 3860.409912 116.070877 123135.023438 117.057999 24878.689453 117.070358 57593.480469 118.065407 905447.75 128.049347 3936.189941 130.065247 83479.046875 132.029343 7405.569824 132.080872 288383.59375 140.048447 2785.090088 142.049667 15597.370117 142.065216 104275.65625 143.064423 3528.610107 143.072983 156662.1875 144.044662 22250.300781 144.057205 2774.590088 144.080826 607949.75 145.064468 15229.490234 146.035599 18813.800781 146.060043 2798246.5 146.083939 19545.650391 146.090637 5964.419922 155.060181 9262.070312 159.040497 3293.669922 159.076859 33568.410156 159.091537 345997.0625 160.060349 174361.5 160.075424 58104.660156 160.087509 1599.209961 163.074982 4049.699951 170.059952 243541.671875 188.034927 23156.830078 188.070557 3689683.75 188.098419 29493.970703 188.105423 27582.900391 188.115585 10032.870117 188.135941 3868.620117 205.08226 5453.029785 205.097244 69434.859375 205.133575 6935.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016271636 PEPMASS=395.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-trifluoromethyl-benzoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)c2ccc(C(F)(F)F)cc2)C(C)C)cc1 INCHI=InChI=1S/C21H21F3O4/c1-12(2)18(15-6-4-14(5-7-15)13(3)19(25)26)28-20(27)16-8-10-17(11-9-16)21(22,23)24/h4-13,18H,1-3H3,(H,25,26) INCHIAUX=INJGOEMCRJXURQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:2334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271636 SCANS=471 61.771389 1229.430054 66.01432 1374.109985 92.549744 9192.570312 104.936234 1741.319946 105.071083 1385.319946 113.75251 2313.25 124.302544 1683.300049 134.072739 2288.689941 148.928207 1651.310059 154.602875 1679.800049 173.021103 44003.980469 173.03537 2855.080078 177.127228 3373.570068 187.112305 2796.360107 191.031815 14604.799805 237.4664 1611.030029 244.491318 1629.630005 245.114868 16722.449219 261.037018 5936.540039 261.503571 1556.310059 320.19809 1770.949951 336.480835 1494.800049 377.137177 9196.150391 395.092255 1766.420044 395.146576 75351.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016271637 PEPMASS=425.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_indole-3-butyric-acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCc2c[nH]c3ccccc23)C(C)C)cc1 INCHI=InChI=1S/C25H29NO4/c1-16(2)24(19-13-11-18(12-14-19)17(3)25(28)29)30-23(27)10-6-7-20-15-26-22-9-5-4-8-21(20)22/h4-5,8-9,11-17,24,26H,6-7,10H2,1-3H3,(H,28,29) INCHIAUX=TZOWXPLIKHHCBV-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:3044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271637 SCANS=472 54.374691 1725.459961 55.054859 2135.23999 58.330471 1452.130005 60.42326 1576.459961 65.407837 1566.849976 80.701263 1560.079956 84.08136 1868.930054 91.054787 6842.859863 92.552933 9562.0 105.070129 4567.0 107.04953 45718.019531 107.724442 1855.109985 115.054718 1882.319946 117.061958 3593.379883 117.070061 34100.851562 119.085876 21570.099609 128.071625 1654.099976 129.070435 1923.310059 129.091232 3210.340088 130.065216 6745.569824 131.085724 9369.94043 134.096527 2110.199951 135.08049 2952.050049 135.100082 1894.140015 144.080902 3412.699951 147.058395 1778.680054 147.0793 2219.639893 152.061691 1728.76001 152.106918 7894.72998 158.096176 3307.969971 159.116898 144853.90625 159.126938 2517.040039 161.13266 8850.009766 163.075348 214156.453125 168.080078 4824.290039 177.06871 1867.670044 177.091095 27193.919922 178.077606 15131.679688 179.085342 17811.470703 181.064697 2019.359985 183.060532 5775.080078 184.068176 8397.969727 186.091324 60477.398438 197.076691 3613.23999 199.055527 1958.560059 199.073166 3072.800049 199.091782 69108.046875 200.094894 2449.810059 202.086807 3420.120117 204.102005 39732.398438 205.12236 330499.875 211.075211 2455.610107 239.070023 4204.529785 322.957092 4190.609863 343.133026 2448.02002 350.950287 11883.959961 365.973999 23828.660156 366.979065 2640.330078 408.188171 5676.879883 431.691132 2360.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016271638 PEPMASS=456.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)C(C)C)cc1 INCHI=InChI=1S/C24H35NO6/c1-15(2)20(18-11-9-17(10-12-18)16(3)21(26)27)30-22(28)19-8-7-13-25(14-19)23(29)31-24(4,5)6/h9-12,15-16,19-20H,7-8,13-14H2,1-6H3,(H,26,27) INCHIAUX=SJBCJGFEKLLUGP-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271638 SCANS=473 55.054989 1420.359985 63.84407 1384.859985 69.070518 3462.689941 69.468643 1398.790039 70.631706 1338.569946 84.718903 1702.26001 91.054764 2023.790039 92.551651 9510.889648 95.085587 2252.310059 107.049591 9380.150391 108.796638 1507.790039 109.101402 2097.48999 115.075432 6251.350098 117.069977 14145.889648 119.0858 5042.379883 121.065086 15771.700195 129.102097 1713.449951 131.085464 2842.550049 135.044159 5312.540039 145.345779 1716.290039 149.023376 12449.700195 152.068176 25501.519531 159.116837 41659.199219 161.131683 3707.47998 162.209244 1874.72998 163.075089 28209.080078 177.091064 3887.959961 196.05806 58988.660156 199.056305 2204.76001 205.104538 1536.719971 205.122162 36888.839844 231.895676 1728.709961 252.120987 3356.100098 356.1828 10632.44043 365.975311 2270.780029 400.173126 81105.320312 439.150024 2116.090088 456.235992 17959.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016271639 PEPMASS=451.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)C(C)C)cc1 INCHI=InChI=1S/C24H35NO6/c1-15(2)20(18-11-9-17(10-12-18)16(3)21(26)27)30-22(28)19-8-7-13-25(14-19)23(29)31-24(4,5)6/h9-12,15-16,19-20H,7-8,13-14H2,1-6H3,(H,26,27) INCHIAUX=SJBCJGFEKLLUGP-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:3057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271639 SCANS=474 51.2799 3156.659912 52.422451 2022.790039 55.055191 6892.490234 55.54369 2078.439941 56.050339 4168.509766 57.070629 2273.72998 59.103981 2054.419922 61.363171 2149.939941 67.055267 2734.800049 76.040253 13330.580078 79.054947 8973.969727 79.573677 2692.51001 81.070572 21642.130859 84.081459 76969.898438 91.054764 23537.259766 92.550453 18358.839844 95.049538 2465.449951 105.070442 19743.039062 107.049561 172426.109375 109.065063 2952.22998 112.076103 9574.120117 115.054466 3283.47998 117.070213 100342.34375 118.078003 3355.72998 119.085793 63334.269531 119.092491 1858.48999 121.064713 3907.27002 123.39164 2685.320068 128.070786 400145.96875 129.070282 2931.139893 130.077148 5269.319824 130.086349 67830.296875 131.085358 30594.5 134.096573 13910.790039 135.080261 5705.609863 142.041641 2823.26001 145.064774 3447.320068 147.080521 10653.44043 154.122635 4344.399902 156.065201 27231.580078 159.116898 524263.6875 163.075333 822459.875 165.054962 21378.939453 171.14801 3349.129883 174.044449 13845.339844 174.076126 2041189.5 174.107315 13041.990234 176.079758 3181.669922 177.091049 89718.429688 182.081558 4437.910156 185.075897 4071.429932 199.05542 9822.650391 205.122345 1440605.0 205.161865 10292.179688 245.114517 4170.680176 246.116608 3340.629883 247.120148 3702.090088 251.088455 13383.94043 261.184784 4520.049805 297.409027 2913.310059 308.14975 11865.209961 315.966034 3059.449951 334.2005 15602.259766 423.154449 9420.769531 433.140167 5904.810059 451.236603 7094.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016271640 PEPMASS=378.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_quinaldic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)c2ccc3ccccc3n2)C(C)C)cc1 INCHI=InChI=1S/C23H23NO4/c1-14(2)21(18-10-8-16(9-11-18)15(3)22(25)26)28-23(27)20-13-12-17-6-4-5-7-19(17)24-20/h4-15,21H,1-3H3,(H,25,26) INCHIAUX=WKBGXRJWKMZONO-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:2987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271640 SCANS=475 55.05299 2477.26001 55.055229 11690.410156 56.014042 3236.969971 58.0 2538.820068 58.066029 59293.179688 65.039757 3227.219971 65.543808 5137.629883 71.050011 31949.539062 73.065536 13877.599609 77.039307 3788.27002 79.054939 9024.55957 81.273521 2774.5 84.044647 4090.610107 84.07711 3957.330078 84.081551 52477.050781 86.097076 131012.078125 91.05481 78220.34375 92.549347 3816.320068 92.554192 5463.089844 93.070374 4338.47998 97.145508 2764.169922 98.579613 2845.860107 100.112747 22155.910156 103.054581 6119.640137 103.123413 35097.570312 105.070297 230157.484375 107.049553 366018.09375 107.08593 6752.359863 115.05471 12602.530273 116.103172 2724.719971 117.070183 253204.6875 118.077744 10723.259766 119.085777 155031.703125 119.094528 4569.259766 121.064941 11907.879883 124.319237 3367.600098 128.049606 36613.0 129.070221 10184.269531 129.082352 10564.570312 129.102386 1722755.5 129.122101 12039.889648 129.12796 4536.080078 130.07753 4176.910156 131.085587 66463.3125 133.064941 19693.330078 133.073624 3333.570068 133.101242 11579.490234 134.072449 72460.507812 134.095535 7410.77002 135.044632 4657.109863 135.080429 86978.96875 144.093307 6764.040039 145.064896 24078.480469 145.102921 3554.72998 145.645782 2918.800049 146.060043 531800.6875 146.096893 4047.659912 147.069168 4204.149902 147.079681 13951.969727 156.149567 53583.878906 159.081497 4781.410156 159.116837 829188.4375 160.120743 8529.980469 161.132462 43132.609375 162.091171 40621.910156 163.075287 1172874.0 163.103363 7888.839844 174.014557 16890.490234 174.054993 888795.5 174.144699 4161.189941 174.160034 118217.40625 177.056 3893.090088 177.075409 6155.040039 177.091827 129161.09375 177.127335 946572.625 178.122498 56973.671875 181.416992 3041.629883 187.111755 138762.9375 188.143158 3241.77002 190.122406 20448.429688 199.091949 5683.310059 200.095993 7033.879883 204.102417 6834.370117 205.122299 1003849.875 206.154648 4169.109863 218.118011 7020.060059 219.124969 9154.419922 222.112427 3572.189941 223.11528 6279.25 232.169479 127117.5625 244.169479 73223.367188 246.185104 10663.219727 250.179977 231263.140625 250.206741 6435.310059 250.729721 3656.699951 262.121918 13762.400391 262.135651 6841.72998 262.180023 1914687.75 262.237305 14516.230469 289.227539 26016.630859 307.237823 1219687.75 333.217377 45344.050781 378.274902 294067.625 END IONS BEGIN IONS TITLE=CCMSLIB00016271641 PEPMASS=400.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_quinaldic-acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)c2ccc3ccccc3n2)C(C)C)cc1 INCHI=InChI=1S/C23H23NO4/c1-14(2)21(18-10-8-16(9-11-18)15(3)22(25)26)28-23(27)20-13-12-17-6-4-5-7-19(17)24-20/h4-15,21H,1-3H3,(H,25,26) INCHIAUX=WKBGXRJWKMZONO-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:2989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271641 SCANS=476 50.961021 1266.550049 59.577099 1378.430054 74.247398 1734.069946 75.657837 1508.189941 84.08139 3444.879883 86.060768 1778.25 86.096741 2704.110107 92.55101 3039.129883 95.08593 1884.26001 95.180412 1701.079956 99.036087 1645.780029 100.07618 8111.100098 105.070107 1808.930054 107.049553 6057.529785 112.07605 3197.899902 114.0923 1803.339966 117.069962 4832.319824 125.01545 2091.100098 129.102295 25585.769531 133.065598 1756.099976 135.116669 1574.420044 147.822189 1526.48999 152.047241 12254.730469 153.010147 14139.589844 154.013611 8095.370117 156.149536 2384.01001 159.116943 17894.490234 163.075272 15587.05957 172.016129 3268.23999 179.086304 3504.330078 184.066956 1603.719971 196.037003 380162.625 199.056793 8112.850098 199.091629 34063.480469 205.122498 11145.490234 214.047455 2427.790039 227.104095 4186.569824 272.141296 2497.850098 284.144348 40263.121094 329.201294 22444.740234 365.231598 2795.820068 383.085052 3032.590088 400.151489 12001.150391 400.240997 4544.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016271642 PEPMASS=204.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=indole-3-butyric-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(=O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271642 SCANS=477 55.01878 59624.140625 57.212379 3048.419922 68.354668 3494.100098 69.034279 11607.169922 73.013763 3035.469971 73.029243 8098.660156 73.927597 3423.129883 87.044678 12941.780273 91.054863 4767.47998 92.550919 20439.609375 92.567673 4929.529785 94.268219 4133.72998 103.054916 3912.560059 109.477402 3727.23999 115.054893 6046.470215 117.057632 144361.6875 117.069946 29083.369141 118.065323 60479.789062 120.629623 3449.649902 129.102081 6707.370117 130.057831 24036.199219 130.065262 1348361.0 130.085403 8371.879883 131.068542 261230.65625 131.085052 7169.439941 132.080841 29549.099609 141.070038 10665.929688 143.072983 126425.226562 144.043854 7824.430176 144.057419 5716.970215 144.080887 938111.125 144.838745 5370.52002 145.083878 5001.959961 155.06073 5875.600098 156.080887 9136.780273 157.088226 10722.339844 158.0867 12144.929688 158.096451 569907.375 159.117111 10920.459961 163.046326 4681.930176 167.072876 111940.382812 168.080795 912053.125 184.075531 8783.820312 186.017654 6977.950195 186.0569 32429.289062 186.06456 34234.789062 186.091354 5267767.5 186.126526 31017.859375 204.064301 9121.330078 204.06871 9571.080078 204.101929 851773.0 204.141006 6334.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016271643 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=quinaldic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(=O)c1ccc2ccccc2n1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271643 SCANS=478 51.024029 74771.046875 55.72644 76365.140625 58.066078 200553.21875 58.282242 59199.53125 62.002892 66957.953125 62.614311 76625.523438 63.18153 65725.851562 63.648918 61135.109375 72.90007 75335.53125 77.039467 124571.773438 86.097221 440083.875 90.249748 77637.40625 92.548668 167256.21875 92.554581 157948.796875 101.039719 145367.984375 103.123451 874196.75 128.049652 13685650.0 129.04483 222156.765625 129.057861 147889.796875 129.102417 14530216.0 132.617676 83129.546875 143.619812 89937.46875 146.009872 87086.648438 146.015335 118092.40625 146.036194 788243.0625 146.04129 860889.5625 146.060104 152374896.0 146.0793 729199.6875 146.084579 1130806.375 146.091187 347569.25 146.097214 204502.375 147.065109 82013.09375 148.064362 279346.625 154.162704 86835.976562 166.839172 72526.15625 170.769516 78661.882812 174.024368 480775.4375 174.055054 76408344.0 174.079254 276675.5 174.086746 545945.25 174.160049 1697178.75 174.172546 44955.929688 176.059448 136752.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016271644 PEPMASS=230.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C1CN(C(OC(C)(C)C)=O)CCC1)O INCHI=InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14) INCHIAUX=NXILIHONWRXHFA-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:1360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271644 SCANS=479 55.055351 20925.529297 56.05043 138867.0625 57.070789 35694.160156 57.499729 9706.370117 61.60651 8716.910156 67.054993 59696.390625 69.070961 9823.610352 69.880653 10278.599609 72.937973 25470.490234 76.636978 10288.44043 82.065826 25436.390625 84.081429 2437777.5 84.63385 9196.969727 85.06517 12618.740234 92.026169 76433.546875 92.550697 22835.359375 92.555733 10334.820312 94.065689 73153.523438 110.060677 32825.121094 112.076042 69567.117188 114.055199 12411.089844 128.04541 18876.179688 128.051147 61437.171875 128.055008 55926.21875 128.07074 8193642.5 128.086624 38860.460938 128.0905 57262.820312 137.967651 7086.310059 137.976181 566849.3125 138.055176 13106.740234 155.986771 959997.875 156.065308 646542.9375 164.964554 10618.769531 167.81311 11313.230469 174.018341 17094.419922 174.044647 117169.523438 174.051865 98819.0 174.076065 16929972.0 174.10112 77696.289062 174.107651 99580.84375 174.134903 12300.459961 174.14151 13844.370117 175.081192 10601.160156 176.080368 27143.650391 182.972809 13717.209961 229.955048 36969.03125 230.00235 4857555.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271645 PEPMASS=252.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C1CN(C(OC(C)(C)C)=O)CCC1)O INCHI=InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14) INCHIAUX=NXILIHONWRXHFA-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271645 SCANS=480 61.932098 29540.689453 68.361397 40531.109375 79.053413 35014.71875 92.552567 113272.101562 93.338432 37514.609375 98.670624 39091.640625 101.710274 34512.929688 103.195168 42273.910156 104.246803 33201.398438 105.131416 35984.96875 134.057663 80119.578125 149.425842 38222.039062 152.055328 57220.421875 152.068207 3227565.25 161.730896 38815.0 167.275833 41627.390625 196.021057 183096.78125 196.05806 25387374.0 196.088028 85366.820312 196.095581 176464.828125 196.106567 76622.976562 207.99472 58916.320312 214.069183 111843.65625 251.984573 54236.121094 252.120468 4292752.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271646 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,5-dimethoxybenzoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)C1=CC(OC)=CC=C1OC INCHI=InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11) INCHIAUX=NYJBTJMNTNCTCP-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271646 SCANS=481 51.022011 44497.070312 51.024029 108481.757812 53.039539 680679.0 64.031914 46756.570312 65.039467 90136.34375 66.047394 44179.960938 68.026459 152035.28125 72.904716 49981.460938 75.54184 57391.238281 77.039124 528895.375 78.047157 46262.589844 79.01825 434985.875 79.054962 2234232.75 79.058456 30621.900391 81.034103 146803.4375 81.070648 779002.8125 91.054863 180361.96875 92.026207 1688783.25 92.549629 122855.890625 92.555527 109048.476562 93.033997 241822.875 93.74131 50230.230469 94.035927 114138.101562 94.041847 2060001.625 95.04969 5455433.0 95.054573 68653.960938 98.936867 54422.890625 105.033997 1029879.3125 105.045013 1317966.375 107.0131 1281463.625 107.049583 802782.625 109.065193 6000303.5 122.036469 12024638.0 122.054771 92327.226562 124.051697 76622.132812 125.059883 10388007.0 125.078987 85532.4375 135.007355 67144.1875 135.044083 478442.59375 135.055222 5379015.5 137.059647 963192.5625 150.022141 33057.878906 150.031219 1678427.125 153.018356 243398.40625 164.994797 142426.796875 164.99913 122887.476562 165.009018 165805.125 165.017105 392272.59375 165.025452 958257.125 165.031952 831855.1875 165.054657 181674320.0 165.077469 1065294.5 165.083664 1327396.0 165.091965 464399.59375 165.100708 254226.484375 165.107742 197977.046875 165.118042 68139.046875 165.123749 74035.773438 168.041611 9513770.0 183.064911 206029.375 184.791794 66999.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016271647 PEPMASS=200.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,5-dimethoxybenzoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)C1=CC(OC)=CC=C1OC INCHI=InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11) INCHIAUX=NYJBTJMNTNCTCP-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271647 SCANS=482 51.023991 6045.660156 51.338551 6586.259766 53.003391 14926.080078 53.03949 45491.710938 63.024059 17170.980469 65.03933 6711.640137 68.02639 8496.360352 71.759117 5524.080078 74.985229 5690.870117 76.031723 9289.790039 77.038857 37418.429688 79.018143 50599.078125 79.054962 206921.65625 81.034264 8684.169922 81.070702 84488.109375 91.055008 11782.219727 92.026123 112827.546875 92.550949 14343.269531 93.033813 14066.179688 94.036003 10063.849609 94.041847 210736.203125 95.04969 424536.25 95.054558 4467.799805 96.021378 6321.330078 105.033943 106736.257812 105.045036 111801.070312 107.012733 97196.226562 107.019012 7782.22998 107.049522 67014.0 109.065224 709734.8125 111.044777 8913.94043 112.317207 7472.859863 122.036461 926698.5625 124.051567 9218.400391 125.059868 1023135.3125 134.035828 10112.009766 135.007339 9012.330078 135.044479 39179.109375 135.055267 601511.9375 137.059555 95024.132812 150.031128 130670.359375 153.018753 12985.30957 163.038025 8930.05957 164.030258 9901.990234 164.993271 24060.330078 164.999908 18617.070312 165.009048 40506.820312 165.025299 219710.640625 165.032028 143065.875 165.054672 34110836.0 165.083603 189732.59375 165.092285 80380.90625 165.108276 30444.759766 165.337418 10382.950195 168.04158 909524.25 172.076645 9978.070312 183.065186 1473078.625 END IONS BEGIN IONS TITLE=CCMSLIB00016271648 PEPMASS=370.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(26)18-11-9-16(10-12-18)15(3)22(27)23-19(13-20(24)25)17-7-5-4-6-8-17/h4-12,14-15,19,21,26H,13H2,1-3H3,(H,23,27)(H,24,25) INCHIAUX=MMJBATUMJXSQIT-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271648 SCANS=483 50.383572 1377.540039 51.243542 1482.459961 54.666401 1654.439941 58.06601 2411.780029 63.977749 1452.73999 73.036774 1558.400024 79.054932 2542.540039 84.081421 2042.410034 86.097038 4546.459961 91.05455 3088.52002 92.551292 14641.070312 98.096657 5488.660156 104.810303 1734.25 105.070129 5308.419922 106.065567 25119.310547 107.049606 22663.150391 117.070259 10141.769531 119.085953 4050.469971 120.078644 38818.589844 123.09211 2122.580078 125.37812 1896.800049 129.041153 2294.169922 129.102371 56483.78125 130.10611 16432.769531 131.0495 10296.349609 131.085358 3215.540039 134.07283 4001.040039 143.056717 5289.609863 148.074875 3098.879883 149.059753 6489.569824 150.090881 2647.040039 159.116852 78227.40625 159.127365 1181.650024 165.038162 43481.460938 166.042908 11557.269531 166.084641 9864.589844 174.159912 3423.73999 176.10759 2166.120117 177.127502 5782.990234 187.111603 2458.600098 192.063446 2704.840088 195.090729 3589.889893 196.075684 59825.679688 196.093338 2778.070068 197.079178 77911.5 204.138275 46075.199219 226.12001 4226.080078 242.136261 2943.959961 244.130646 236621.859375 245.063049 4300.27002 245.114716 696971.0 253.133224 10596.160156 254.136566 30810.359375 254.247391 6562.879883 263.124603 2367.969971 292.168365 6992.410156 298.190582 3847.300049 299.194855 21880.289062 299.304474 11419.530273 337.903229 2200.219971 352.152679 1955.030029 352.187683 11919.799805 352.320221 15840.730469 370.158508 42488.980469 370.198547 829892.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271649 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(26)18-11-9-16(10-12-18)15(3)22(27)23-19(13-20(24)25)17-7-5-4-6-8-17/h4-12,14-15,19,21,26H,13H2,1-3H3,(H,23,27)(H,24,25) INCHIAUX=MMJBATUMJXSQIT-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271649 SCANS=484 58.065689 1903.790039 65.039528 1978.819946 65.841331 1615.719971 67.169189 1715.27002 72.041443 3267.030029 72.045174 41028.699219 79.970657 1677.0 86.097137 2830.070068 92.549942 7653.459961 94.154762 2060.810059 99.024712 1716.150024 105.070396 8737.69043 106.065552 3261.73999 111.044037 4158.609863 114.092018 2455.02002 117.070122 10079.509766 121.028641 630055.6875 129.102249 21721.890625 130.105911 7912.919922 134.072495 2743.73999 159.116974 31433.0 166.057327 10314.139648 166.063095 8646.790039 166.086288 1283385.0 166.109619 6562.549805 166.115463 8044.669922 174.159424 1754.030029 177.127365 6913.540039 196.075699 24814.509766 197.079132 42137.96875 244.130432 7166.279785 245.114716 26943.029297 253.13382 5932.660156 254.136917 16699.179688 254.248245 2563.300049 258.715057 2106.840088 299.194275 14361.490234 299.304352 3238.48999 352.190491 308038.53125 352.319458 5755.790039 370.197571 28475.669922 370.234161 2558.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016271650 PEPMASS=370.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(26)18-11-9-16(10-12-18)15(3)22(27)23-19(13-20(24)25)17-7-5-4-6-8-17/h4-12,14-15,19,21,26H,13H2,1-3H3,(H,23,27)(H,24,25) INCHIAUX=MMJBATUMJXSQIT-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271650 SCANS=485 52.774429 1280.77002 53.235241 1422.530029 55.055119 3272.409912 58.065849 2802.100098 71.049789 1747.469971 72.081482 1904.910034 79.055038 8186.649902 84.081467 2804.939941 86.096977 5748.669922 90.92128 2003.280029 91.054733 6221.470215 92.549713 8180.930176 97.900993 1790.609985 103.05468 5495.990234 103.123421 2505.27002 105.070374 21108.199219 106.05825 1699.569946 106.065582 58360.089844 106.071007 1069.98999 107.049629 73520.6875 107.056923 3277.080078 113.560593 1616.640015 117.070396 26232.939453 119.085739 6074.620117 120.045174 2692.590088 123.091682 2986.159912 126.70121 1669.819946 129.102432 66751.34375 130.098633 1974.290039 130.106125 23923.949219 131.049301 33895.390625 131.08551 4666.220215 134.072662 11123.469727 144.093445 1692.380005 148.075562 7158.069824 149.059677 18016.539062 150.091431 10283.620117 159.116928 201693.765625 162.091354 7632.600098 166.086411 20537.380859 177.12735 33108.390625 180.102036 3263.949951 187.112534 4341.25 190.304367 1767.540039 196.075882 64504.460938 196.094055 3917.97998 197.079346 105918.273438 204.138397 153116.90625 242.135727 2940.330078 253.133453 14902.519531 254.136597 39309.289062 254.246536 2025.040039 292.169373 18454.929688 298.188385 3860.76001 299.194489 28020.900391 302.136139 2841.469971 309.285461 1642.709961 330.491028 1852.290039 334.179657 7528.140137 352.18869 2327.830078 352.321716 1708.01001 370.231018 5304.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016271651 PEPMASS=348.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1(C(=O)O)CCCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(22)16-9-7-15(8-10-16)14(3)18(23)21-20(19(24)25)11-5-4-6-12-20/h7-10,13-14,17,22H,4-6,11-12H2,1-3H3,(H,21,23)(H,24,25) INCHIAUX=YRHPMHNALKBKHL-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:2896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271651 SCANS=486 55.055328 3384.26001 56.050442 1389.699951 66.417633 1338.420044 66.71138 1514.310059 71.050056 9340.320312 79.055092 1964.97998 81.070663 8806.799805 90.97757 2299.780029 91.054718 10949.139648 91.247803 1607.640015 92.551018 14496.419922 98.096977 395453.71875 105.070343 49282.53125 107.049583 5121.109863 107.085777 3189.360107 108.294609 1515.859985 109.076202 2661.879883 115.053703 1888.119995 117.070267 30566.099609 119.086014 5949.259766 121.526573 1586.910034 124.34581 1624.560059 127.07563 3082.290039 130.077713 2834.76001 130.427689 1455.060059 131.085648 7285.609863 133.101166 2491.929932 134.072586 35758.960938 135.080521 7842.830078 144.10202 200131.59375 159.116882 325385.75 161.132309 2669.949951 177.127411 155180.453125 284.200836 83898.960938 302.210968 2600.209961 312.194977 5281.450195 330.205811 25534.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016271652 PEPMASS=348.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1(C(=O)O)CCCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(22)16-9-7-15(8-10-16)14(3)18(23)21-20(19(24)25)11-5-4-6-12-20/h7-10,13-14,17,22H,4-6,11-12H2,1-3H3,(H,21,23)(H,24,25) INCHIAUX=YRHPMHNALKBKHL-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271652 SCANS=487 55.055 35887.660156 56.05043 18414.599609 71.049927 100936.640625 79.05481 46673.390625 81.070541 119200.101562 91.054878 152263.546875 92.550011 12817.209961 93.070297 17839.109375 98.083878 30364.039062 98.096977 5574942.5 98.107117 25457.509766 98.110321 46090.058594 105.060081 10114.490234 105.070351 632175.625 106.416969 6242.22998 107.049553 53374.699219 107.086037 19434.929688 109.065163 18027.509766 115.054649 18446.919922 117.070213 445541.9375 119.085808 88450.59375 121.065117 21277.449219 121.309792 6430.859863 127.075661 37069.628906 129.040695 26662.029297 130.077423 17163.359375 131.085709 109590.898438 133.064819 21826.269531 133.101181 24364.460938 134.072723 542799.125 134.777649 7449.799805 135.080536 102196.976562 142.086731 38270.609375 142.099777 6901.669922 143.056381 41528.128906 144.102005 2998445.0 144.120102 7968.870117 144.125671 26315.330078 157.10141 8960.540039 159.089813 28908.699219 159.116898 4357237.5 159.137878 15837.320312 159.144379 33342.871094 161.133026 37226.261719 177.127411 2308931.5 187.903564 7280.0 223.508331 7765.830078 240.549744 7816.529785 270.731567 7700.0 284.200836 1181173.125 302.21225 61299.828125 312.195679 91020.34375 330.206116 300504.09375 330.245789 16081.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016271653 PEPMASS=370.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1(C(=O)O)CCCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(22)16-9-7-15(8-10-16)14(3)18(23)21-20(19(24)25)11-5-4-6-12-20/h7-10,13-14,17,22H,4-6,11-12H2,1-3H3,(H,21,23)(H,24,25) INCHIAUX=YRHPMHNALKBKHL-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271653 SCANS=488 50.383572 1377.540039 51.243542 1482.459961 54.666401 1654.439941 58.06601 2411.780029 63.977749 1452.73999 73.036774 1558.400024 79.054932 2542.540039 84.081421 2042.410034 86.097038 4546.459961 91.05455 3088.52002 92.551292 14641.070312 98.096657 5488.660156 104.810303 1734.25 105.070129 5308.419922 106.065567 25119.310547 107.049606 22663.150391 117.070259 10141.769531 119.085953 4050.469971 120.078644 38818.589844 123.09211 2122.580078 125.37812 1896.800049 129.041153 2294.169922 129.102371 56483.78125 130.10611 16432.769531 131.0495 10296.349609 131.085358 3215.540039 134.07283 4001.040039 143.056717 5289.609863 148.074875 3098.879883 149.059753 6489.569824 150.090881 2647.040039 159.116852 78227.40625 159.127365 1181.650024 165.038162 43481.460938 166.042908 11557.269531 166.084641 9864.589844 174.159912 3423.73999 176.10759 2166.120117 177.127502 5782.990234 187.111603 2458.600098 192.063446 2704.840088 195.090729 3589.889893 196.075684 59825.679688 196.093338 2778.070068 197.079178 77911.5 204.138275 46075.199219 226.12001 4226.080078 242.136261 2943.959961 244.130646 236621.859375 245.063049 4300.27002 245.114716 696971.0 253.133224 10596.160156 254.136566 30810.359375 254.247391 6562.879883 263.124603 2367.969971 292.168365 6992.410156 298.190582 3847.300049 299.194855 21880.289062 299.304474 11419.530273 337.903229 2200.219971 352.152679 1955.030029 352.187683 11919.799805 352.320221 15840.730469 370.158508 42488.980469 370.198547 829892.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271654 PEPMASS=348.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)C2(N)CCCCC2)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(25-19(24)20(21)11-5-4-6-12-20)16-9-7-15(8-10-16)14(3)18(22)23/h7-10,13-14,17H,4-6,11-12,21H2,1-3H3,(H,22,23) INCHIAUX=XJMOCZUFQNPVPW-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:2896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271654 SCANS=489 55.055328 3384.26001 56.050442 1389.699951 66.417633 1338.420044 66.71138 1514.310059 71.050056 9340.320312 79.055092 1964.97998 81.070663 8806.799805 90.97757 2299.780029 91.054718 10949.139648 91.247803 1607.640015 92.551018 14496.419922 98.096977 395453.71875 105.070343 49282.53125 107.049583 5121.109863 107.085777 3189.360107 108.294609 1515.859985 109.076202 2661.879883 115.053703 1888.119995 117.070267 30566.099609 119.086014 5949.259766 121.526573 1586.910034 124.34581 1624.560059 127.07563 3082.290039 130.077713 2834.76001 130.427689 1455.060059 131.085648 7285.609863 133.101166 2491.929932 134.072586 35758.960938 135.080521 7842.830078 144.10202 200131.59375 159.116882 325385.75 161.132309 2669.949951 177.127411 155180.453125 284.200836 83898.960938 302.210968 2600.209961 312.194977 5281.450195 330.205811 25534.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016271655 PEPMASS=348.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)C2(N)CCCCC2)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(25-19(24)20(21)11-5-4-6-12-20)16-9-7-15(8-10-16)14(3)18(22)23/h7-10,13-14,17H,4-6,11-12,21H2,1-3H3,(H,22,23) INCHIAUX=XJMOCZUFQNPVPW-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271655 SCANS=490 55.055 35887.660156 56.05043 18414.599609 71.049927 100936.640625 79.05481 46673.390625 81.070541 119200.101562 91.054878 152263.546875 92.550011 12817.209961 93.070297 17839.109375 98.083878 30364.039062 98.096977 5574942.5 98.107117 25457.509766 98.110321 46090.058594 105.060081 10114.490234 105.070351 632175.625 106.416969 6242.22998 107.049553 53374.699219 107.086037 19434.929688 109.065163 18027.509766 115.054649 18446.919922 117.070213 445541.9375 119.085808 88450.59375 121.065117 21277.449219 121.309792 6430.859863 127.075661 37069.628906 129.040695 26662.029297 130.077423 17163.359375 131.085709 109590.898438 133.064819 21826.269531 133.101181 24364.460938 134.072723 542799.125 134.777649 7449.799805 135.080536 102196.976562 142.086731 38270.609375 142.099777 6901.669922 143.056381 41528.128906 144.102005 2998445.0 144.120102 7968.870117 144.125671 26315.330078 157.10141 8960.540039 159.089813 28908.699219 159.116898 4357237.5 159.137878 15837.320312 159.144379 33342.871094 161.133026 37226.261719 177.127411 2308931.5 187.903564 7280.0 223.508331 7765.830078 240.549744 7816.529785 270.731567 7700.0 284.200836 1181173.125 302.21225 61299.828125 312.195679 91020.34375 330.206116 300504.09375 330.245789 16081.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016271656 PEPMASS=370.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)C2(N)CCCCC2)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(25-19(24)20(21)11-5-4-6-12-20)16-9-7-15(8-10-16)14(3)18(22)23/h7-10,13-14,17H,4-6,11-12,21H2,1-3H3,(H,22,23) INCHIAUX=XJMOCZUFQNPVPW-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271656 SCANS=491 50.383572 1377.540039 51.243542 1482.459961 54.666401 1654.439941 58.06601 2411.780029 63.977749 1452.73999 73.036774 1558.400024 79.054932 2542.540039 84.081421 2042.410034 86.097038 4546.459961 91.05455 3088.52002 92.551292 14641.070312 98.096657 5488.660156 104.810303 1734.25 105.070129 5308.419922 106.065567 25119.310547 107.049606 22663.150391 117.070259 10141.769531 119.085953 4050.469971 120.078644 38818.589844 123.09211 2122.580078 125.37812 1896.800049 129.041153 2294.169922 129.102371 56483.78125 130.10611 16432.769531 131.0495 10296.349609 131.085358 3215.540039 134.07283 4001.040039 143.056717 5289.609863 148.074875 3098.879883 149.059753 6489.569824 150.090881 2647.040039 159.116852 78227.40625 159.127365 1181.650024 165.038162 43481.460938 166.042908 11557.269531 166.084641 9864.589844 174.159912 3423.73999 176.10759 2166.120117 177.127502 5782.990234 187.111603 2458.600098 192.063446 2704.840088 195.090729 3589.889893 196.075684 59825.679688 196.093338 2778.070068 197.079178 77911.5 204.138275 46075.199219 226.12001 4226.080078 242.136261 2943.959961 244.130646 236621.859375 245.063049 4300.27002 245.114716 696971.0 253.133224 10596.160156 254.136566 30810.359375 254.247391 6562.879883 263.124603 2367.969971 292.168365 6992.410156 298.190582 3847.300049 299.194855 21880.289062 299.304474 11419.530273 337.903229 2200.219971 352.152679 1955.030029 352.187683 11919.799805 352.320221 15840.730469 370.158508 42488.980469 370.198547 829892.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271657 PEPMASS=370.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CC(N)c2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(18-11-9-16(10-12-18)15(3)22(25)26)27-20(24)13-19(23)17-7-5-4-6-8-17/h4-12,14-15,19,21H,13,23H2,1-3H3,(H,25,26) INCHIAUX=HRBJZORRQWBNRZ-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271657 SCANS=492 50.383572 1377.540039 51.243542 1482.459961 54.666401 1654.439941 58.06601 2411.780029 63.977749 1452.73999 73.036774 1558.400024 79.054932 2542.540039 84.081421 2042.410034 86.097038 4546.459961 91.05455 3088.52002 92.551292 14641.070312 98.096657 5488.660156 104.810303 1734.25 105.070129 5308.419922 106.065567 25119.310547 107.049606 22663.150391 117.070259 10141.769531 119.085953 4050.469971 120.078644 38818.589844 123.09211 2122.580078 125.37812 1896.800049 129.041153 2294.169922 129.102371 56483.78125 130.10611 16432.769531 131.0495 10296.349609 131.085358 3215.540039 134.07283 4001.040039 143.056717 5289.609863 148.074875 3098.879883 149.059753 6489.569824 150.090881 2647.040039 159.116852 78227.40625 159.127365 1181.650024 165.038162 43481.460938 166.042908 11557.269531 166.084641 9864.589844 174.159912 3423.73999 176.10759 2166.120117 177.127502 5782.990234 187.111603 2458.600098 192.063446 2704.840088 195.090729 3589.889893 196.075684 59825.679688 196.093338 2778.070068 197.079178 77911.5 204.138275 46075.199219 226.12001 4226.080078 242.136261 2943.959961 244.130646 236621.859375 245.063049 4300.27002 245.114716 696971.0 253.133224 10596.160156 254.136566 30810.359375 254.247391 6562.879883 263.124603 2367.969971 292.168365 6992.410156 298.190582 3847.300049 299.194855 21880.289062 299.304474 11419.530273 337.903229 2200.219971 352.152679 1955.030029 352.187683 11919.799805 352.320221 15840.730469 370.158508 42488.980469 370.198547 829892.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271658 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CC(N)c2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(18-11-9-16(10-12-18)15(3)22(25)26)27-20(24)13-19(23)17-7-5-4-6-8-17/h4-12,14-15,19,21H,13,23H2,1-3H3,(H,25,26) INCHIAUX=HRBJZORRQWBNRZ-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271658 SCANS=493 58.065689 1903.790039 65.039528 1978.819946 65.841331 1615.719971 67.169189 1715.27002 72.041443 3267.030029 72.045174 41028.699219 79.970657 1677.0 86.097137 2830.070068 92.549942 7653.459961 94.154762 2060.810059 99.024712 1716.150024 105.070396 8737.69043 106.065552 3261.73999 111.044037 4158.609863 114.092018 2455.02002 117.070122 10079.509766 121.028641 630055.6875 129.102249 21721.890625 130.105911 7912.919922 134.072495 2743.73999 159.116974 31433.0 166.057327 10314.139648 166.063095 8646.790039 166.086288 1283385.0 166.109619 6562.549805 166.115463 8044.669922 174.159424 1754.030029 177.127365 6913.540039 196.075699 24814.509766 197.079132 42137.96875 244.130432 7166.279785 245.114716 26943.029297 253.13382 5932.660156 254.136917 16699.179688 254.248245 2563.300049 258.715057 2106.840088 299.194275 14361.490234 299.304352 3238.48999 352.190491 308038.53125 352.319458 5755.790039 370.197571 28475.669922 370.234161 2558.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016271659 PEPMASS=370.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CC(N)c2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(18-11-9-16(10-12-18)15(3)22(25)26)27-20(24)13-19(23)17-7-5-4-6-8-17/h4-12,14-15,19,21H,13,23H2,1-3H3,(H,25,26) INCHIAUX=HRBJZORRQWBNRZ-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271659 SCANS=494 52.774429 1280.77002 53.235241 1422.530029 55.055119 3272.409912 58.065849 2802.100098 71.049789 1747.469971 72.081482 1904.910034 79.055038 8186.649902 84.081467 2804.939941 86.096977 5748.669922 90.92128 2003.280029 91.054733 6221.470215 92.549713 8180.930176 97.900993 1790.609985 103.05468 5495.990234 103.123421 2505.27002 105.070374 21108.199219 106.05825 1699.569946 106.065582 58360.089844 106.071007 1069.98999 107.049629 73520.6875 107.056923 3277.080078 113.560593 1616.640015 117.070396 26232.939453 119.085739 6074.620117 120.045174 2692.590088 123.091682 2986.159912 126.70121 1669.819946 129.102432 66751.34375 130.098633 1974.290039 130.106125 23923.949219 131.049301 33895.390625 131.08551 4666.220215 134.072662 11123.469727 144.093445 1692.380005 148.075562 7158.069824 149.059677 18016.539062 150.091431 10283.620117 159.116928 201693.765625 162.091354 7632.600098 166.086411 20537.380859 177.12735 33108.390625 180.102036 3263.949951 187.112534 4341.25 190.304367 1767.540039 196.075882 64504.460938 196.094055 3917.97998 197.079346 105918.273438 204.138397 153116.90625 242.135727 2940.330078 253.133453 14902.519531 254.136597 39309.289062 254.246536 2025.040039 292.169373 18454.929688 298.188385 3860.76001 299.194489 28020.900391 302.136139 2841.469971 309.285461 1642.709961 330.491028 1852.290039 334.179657 7528.140137 352.18869 2327.830078 352.321716 1708.01001 370.231018 5304.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016271660 PEPMASS=358.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-leucine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C21H24FNO3/c1-13(2)11-19(21(25)26)23-20(24)14(3)16-9-10-17(18(22)12-16)15-7-5-4-6-8-15/h4-10,12-14,19H,11H2,1-3H3,(H,23,24)(H,25,26)/t14?,19-/m0/s1 INCHIAUX=YXAQCVMXGQRWCF-PKDNWHCCSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271660 SCANS=495 56.0504 7423.419922 61.666889 5410.370117 66.808723 5033.540039 69.07061 60315.921875 70.065842 12284.759766 72.081429 127649.796875 72.166618 5929.75 84.635338 6003.220215 86.086281 9883.179688 86.096947 2220965.75 88.07608 7393.879883 89.067833 6560.970215 92.552681 57062.800781 100.112411 105812.84375 103.054527 16009.280273 104.053078 21339.869141 114.091507 196848.953125 121.044891 30188.390625 132.101791 867050.5625 153.069489 15459.660156 159.060181 23412.490234 165.069519 14066.089844 166.077988 10664.389648 171.060165 25170.300781 176.062408 7829.379883 177.069687 90692.859375 178.077393 644312.0 179.08522 1200236.0 183.060135 209308.71875 184.067978 493534.0 195.07991 13325.089844 196.068375 20729.650391 197.076096 280895.84375 197.095612 39300.390625 198.080917 34451.53125 199.053726 38681.488281 199.091446 5205889.5 199.122086 20343.519531 199.129959 38940.609375 253.101181 42895.328125 255.115677 7824.859863 298.159454 122212.546875 312.174988 298986.1875 312.212524 8034.259766 340.170044 84473.296875 342.959015 7063.419922 358.178162 14385.870117 358.378265 8593.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016271661 PEPMASS=358.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-leucine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C21H24FNO3/c1-13(2)11-19(21(25)26)23-20(24)14(3)16-9-10-17(18(22)12-16)15-7-5-4-6-8-15/h4-10,12-14,19H,11H2,1-3H3,(H,23,24)(H,25,26)/t14?,19-/m0/s1 INCHIAUX=YXAQCVMXGQRWCF-PKDNWHCCSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271661 SCANS=496 54.973999 5314.959961 55.055019 103289.960938 55.64621 6199.52002 56.050179 14219.080078 56.15662 5528.100098 57.05817 10161.009766 58.06601 7619.839844 70.06588 13750.120117 72.065048 5776.040039 72.081459 2525693.0 74.138672 5530.930176 86.097008 62752.859375 92.548683 7022.560059 92.553558 12082.959961 103.054466 18956.820312 104.0532 22548.580078 107.91925 5958.299805 114.091263 8714.75 115.074913 6696.709961 117.069778 7813.740234 121.044762 26701.679688 125.622612 6431.069824 132.101791 1068170.625 133.044891 8678.290039 135.737473 6577.470215 153.070145 18625.289062 159.059845 26638.419922 165.069702 9059.259766 166.077698 8055.149902 171.059814 31189.519531 177.069565 88547.179688 178.077362 710955.5 179.08522 1291156.5 179.09729 21769.289062 183.060104 235112.984375 184.067978 550362.8125 186.750076 7268.029785 195.07988 8701.110352 197.076187 263364.40625 197.095551 44765.5 198.084381 10733.669922 199.053452 34463.859375 199.091431 5145944.5 199.121078 31538.490234 199.129501 37533.410156 199.175568 6806.810059 202.077835 7916.580078 223.091766 47324.058594 253.177856 9080.959961 294.164185 43624.371094 298.159454 654772.8125 298.185883 10778.049805 298.194214 12606.459961 312.174316 16452.429688 322.157135 14745.570312 326.153107 23897.800781 340.173492 7354.810059 358.179077 27162.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016271662 PEPMASS=392.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO3/c1-16(19-12-13-20(21(25)15-19)18-10-6-3-7-11-18)23(27)26-22(24(28)29)14-17-8-4-2-5-9-17/h2-13,15-16,22H,14H2,1H3,(H,26,27)(H,28,29)/t16?,22-/m0/s1 INCHIAUX=VULBZCABAGEWMB-XLDIYJRPSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271662 SCANS=497 51.02396 147303.40625 53.48782 165992.21875 58.3894 159900.375 62.223839 151946.140625 63.024052 151848.75 77.039513 352751.34375 91.054939 495337.375 92.550117 700673.5 93.070053 639035.3125 102.206383 190619.84375 103.05452 4239126.5 107.049217 718397.0625 120.080849 137061200.0 120.094833 785846.75 120.098602 766835.75 121.044647 1096822.75 121.084572 218004.03125 127.300484 188565.546875 129.882889 191945.96875 131.049042 2175885.5 149.059662 2120917.5 153.069733 410449.25 159.059998 568098.0 164.011322 158449.765625 166.08606 45527088.0 171.060257 944681.625 177.069885 2340892.25 178.077362 20867698.0 179.08519 38421664.0 183.043427 210425.71875 183.06015 7284481.0 184.067963 15888945.0 195.081635 298294.6875 196.067963 421724.875 197.076141 7212476.0 197.09523 948891.4375 198.083481 250452.75 199.031708 232673.640625 199.052765 1132390.25 199.060684 730455.5625 199.091415 154693744.0 199.121552 876768.3125 199.129425 963710.9375 199.140915 434438.8125 202.806976 170688.59375 207.090515 227605.46875 223.743195 184398.53125 254.097549 300484.40625 280.198547 182290.34375 346.12088 201165.65625 346.159943 2341693.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271663 PEPMASS=346.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO4/c1-11(18(23)21-17(12(2)22)19(24)25)14-8-9-15(16(20)10-14)13-6-4-3-5-7-13/h3-12,17,22H,1-2H3,(H,21,23)(H,24,25)/t11?,12-,17+/m1/s1 INCHIAUX=VOVZLTIOEMBRSC-GKOVRZRLSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271663 SCANS=498 53.722881 163621.875 56.050308 8069638.5 57.034248 473771.5625 70.533737 169087.28125 74.060677 23527824.0 77.03968 299071.0625 81.834923 198171.15625 84.044792 1374763.375 92.550537 824844.75 102.041138 302594.125 102.055237 42363972.0 102.962257 174694.984375 103.05471 962508.25 120.065559 53438940.0 121.044792 1896291.5 131.173859 189798.3125 131.582092 195667.078125 133.044571 239790.40625 152.061783 297399.375 153.069733 595639.875 159.060196 864585.3125 165.070007 356765.3125 166.077225 839485.75 171.060196 1345529.375 177.069687 4161335.5 178.077332 32304304.0 179.085159 57073452.0 183.043488 337669.25 183.060089 10433826.0 184.067963 23951598.0 195.080505 491610.3125 196.06813 444989.75 197.076111 11331666.0 197.095642 1907033.125 198.083298 566413.3125 199.032181 323301.8125 199.052963 1674423.75 199.060822 1332299.5 199.091385 223178656.0 199.121857 1014090.625 199.129654 1470944.625 199.14064 663035.3125 207.091843 374108.96875 227.324005 207190.609375 237.10672 347333.96875 254.132187 986907.5 282.127869 465024.1875 300.138458 3290963.25 310.122925 487321.90625 328.133057 5598651.0 346.142487 659513.3125 362.276703 214044.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016271664 PEPMASS=346.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO4/c1-11(18(23)21-17(12(2)22)19(24)25)14-8-9-15(16(20)10-14)13-6-4-3-5-7-13/h3-12,17,22H,1-2H3,(H,21,23)(H,24,25)/t11?,12-,17+/m1/s1 INCHIAUX=VOVZLTIOEMBRSC-GKOVRZRLSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271664 SCANS=499 53.29039 1465.640015 56.05032 61503.371094 57.03426 4057.100098 66.041557 1812.060059 72.081306 2293.73999 74.060699 244787.1875 74.064041 2917.149902 84.044983 9155.730469 91.054817 11258.200195 92.550163 10210.929688 95.003433 2160.280029 99.394943 1892.880005 100.112373 5387.97998 102.05526 454384.46875 103.054466 7852.660156 115.054131 2384.419922 116.433777 2290.350098 117.069977 3455.040039 120.065582 571323.3125 121.04525 10601.459961 125.096153 2370.800049 129.367661 1983.25 141.483459 2141.75 152.0616 2704.399902 153.069794 4480.620117 159.060257 9702.139648 163.056259 2386.189941 165.070267 2066.719971 166.077881 8020.839844 171.060043 14207.150391 177.069763 31924.429688 178.077377 256299.796875 179.052826 2993.290039 179.085205 490996.78125 183.06012 85143.359375 183.072098 2287.790039 184.067978 207721.4375 195.079514 3940.600098 196.068115 4127.209961 197.061279 2123.419922 197.075989 96706.242188 197.095505 11322.639648 198.08345 5705.689941 199.05307 14000.490234 199.060669 10161.259766 199.091446 2015150.375 199.12149 11864.919922 199.129562 12938.719727 199.14093 5380.870117 200.095169 8767.349609 201.097656 5194.410156 209.09903 3938.73999 211.104752 3718.370117 217.827103 2295.290039 237.105667 2325.669922 254.133865 5121.290039 265.977173 2274.5 272.178345 2194.75 273.117615 9495.820312 282.129517 3927.060059 283.124023 3481.209961 300.138458 29357.710938 310.12262 6335.040039 328.133545 48288.160156 329.11792 3905.169922 346.143402 7878.689941 346.209961 11045.05957 346.276367 3177.840088 346.345825 7848.029785 END IONS BEGIN IONS TITLE=CCMSLIB00016271665 PEPMASS=368.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO4/c1-11(18(23)21-17(12(2)22)19(24)25)14-8-9-15(16(20)10-14)13-6-4-3-5-7-13/h3-12,17,22H,1-2H3,(H,21,23)(H,24,25)/t11?,12-,17+/m1/s1 INCHIAUX=VOVZLTIOEMBRSC-GKOVRZRLSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2055 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271665 SCANS=500 60.17979 4916.470215 72.593384 5278.569824 74.662827 4764.279785 92.552071 59148.578125 96.042152 16221.730469 108.521317 5559.580078 117.069672 18784.269531 120.080803 18031.900391 121.084427 14293.709961 124.036621 11675.740234 142.047363 164396.875 151.555969 6000.379883 158.117126 8478.360352 192.101517 19828.869141 193.104355 13125.5 199.091705 8510.969727 267.078979 25269.900391 270.529114 6290.799805 306.126221 28712.369141 324.100403 7971.629883 350.115509 141600.734375 368.126007 1181447.0 368.20105 26249.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016271666 PEPMASS=363.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO4/c1-11(18(23)21-17(12(2)22)19(24)25)14-8-9-15(16(20)10-14)13-6-4-3-5-7-13/h3-12,17,22H,1-2H3,(H,21,23)(H,24,25)/t11?,12-,17+/m1/s1 INCHIAUX=VOVZLTIOEMBRSC-GKOVRZRLSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271666 SCANS=501 50.94318 2235.77002 56.047531 6163.089844 56.05027 106820.8125 56.052521 1536.670044 57.034222 3850.639893 65.575394 2823.659912 74.060677 342998.53125 77.039757 3546.060059 84.044937 16302.709961 89.214043 3214.530029 89.94725 2780.120117 90.052078 2576.179932 91.055153 2732.97998 92.553299 5362.819824 100.112907 2547.159912 102.055237 812215.875 103.05455 11509.80957 107.455063 2770.909912 108.623016 2967.25 120.065552 1078009.75 120.083344 5186.22998 121.044907 16737.769531 153.069946 6949.97998 159.060516 11580.669922 166.077728 10979.230469 171.060028 21275.439453 177.069702 44626.980469 178.077301 332828.59375 179.085144 763832.625 182.183319 2675.719971 183.060104 117337.328125 184.067917 293851.1875 195.080994 5431.450195 196.068558 5064.149902 197.076111 164914.234375 197.095566 28174.929688 198.082855 6413.25 199.042496 7725.709961 199.05304 25318.689453 199.060715 20456.119141 199.091385 3645586.5 199.121521 15992.040039 199.129715 27523.099609 199.140793 8095.459961 200.094925 18267.330078 201.09903 6064.5 202.100082 3589.530029 207.090683 4877.910156 254.132446 14841.080078 282.128082 9035.719727 300.138611 150810.125 310.123291 20473.830078 328.133392 147611.234375 346.14389 158302.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271667 PEPMASS=358.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C21H24FNO3/c1-4-13(2)19(21(25)26)23-20(24)14(3)16-10-11-17(18(22)12-16)15-8-6-5-7-9-15/h5-14,19H,4H2,1-3H3,(H,23,24)(H,25,26)/t13-,14?,19-/m0/s1 INCHIAUX=NHPLLXTWYHLYJX-JGXRURKYSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271667 SCANS=502 56.0504 7423.419922 61.666889 5410.370117 66.808723 5033.540039 69.07061 60315.921875 70.065842 12284.759766 72.081429 127649.796875 72.166618 5929.75 84.635338 6003.220215 86.086281 9883.179688 86.096947 2220965.75 88.07608 7393.879883 89.067833 6560.970215 92.552681 57062.800781 100.112411 105812.84375 103.054527 16009.280273 104.053078 21339.869141 114.091507 196848.953125 121.044891 30188.390625 132.101791 867050.5625 153.069489 15459.660156 159.060181 23412.490234 165.069519 14066.089844 166.077988 10664.389648 171.060165 25170.300781 176.062408 7829.379883 177.069687 90692.859375 178.077393 644312.0 179.08522 1200236.0 183.060135 209308.71875 184.067978 493534.0 195.07991 13325.089844 196.068375 20729.650391 197.076096 280895.84375 197.095612 39300.390625 198.080917 34451.53125 199.053726 38681.488281 199.091446 5205889.5 199.122086 20343.519531 199.129959 38940.609375 253.101181 42895.328125 255.115677 7824.859863 298.159454 122212.546875 312.174988 298986.1875 312.212524 8034.259766 340.170044 84473.296875 342.959015 7063.419922 358.178162 14385.870117 358.378265 8593.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016271668 PEPMASS=358.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C21H24FNO3/c1-4-13(2)19(21(25)26)23-20(24)14(3)16-10-11-17(18(22)12-16)15-8-6-5-7-9-15/h5-14,19H,4H2,1-3H3,(H,23,24)(H,25,26)/t13-,14?,19-/m0/s1 INCHIAUX=NHPLLXTWYHLYJX-JGXRURKYSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271668 SCANS=503 54.973999 5314.959961 55.055019 103289.960938 55.64621 6199.52002 56.050179 14219.080078 56.15662 5528.100098 57.05817 10161.009766 58.06601 7619.839844 70.06588 13750.120117 72.065048 5776.040039 72.081459 2525693.0 74.138672 5530.930176 86.097008 62752.859375 92.548683 7022.560059 92.553558 12082.959961 103.054466 18956.820312 104.0532 22548.580078 107.91925 5958.299805 114.091263 8714.75 115.074913 6696.709961 117.069778 7813.740234 121.044762 26701.679688 125.622612 6431.069824 132.101791 1068170.625 133.044891 8678.290039 135.737473 6577.470215 153.070145 18625.289062 159.059845 26638.419922 165.069702 9059.259766 166.077698 8055.149902 171.059814 31189.519531 177.069565 88547.179688 178.077362 710955.5 179.08522 1291156.5 179.09729 21769.289062 183.060104 235112.984375 184.067978 550362.8125 186.750076 7268.029785 195.07988 8701.110352 197.076187 263364.40625 197.095551 44765.5 198.084381 10733.669922 199.053452 34463.859375 199.091431 5145944.5 199.121078 31538.490234 199.129501 37533.410156 199.175568 6806.810059 202.077835 7916.580078 223.091766 47324.058594 253.177856 9080.959961 294.164185 43624.371094 298.159454 654772.8125 298.185883 10778.049805 298.194214 12606.459961 312.174316 16452.429688 322.157135 14745.570312 326.153107 23897.800781 340.173492 7354.810059 358.179077 27162.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016271669 PEPMASS=373.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H21FN2O4/c1-12(19(25)23-17(20(26)27)9-10-18(22)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/t12?,17-/m0/s1 INCHIAUX=MREADXZKJQKRRU-TYJDENFWSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271669 SCANS=504 56.050259 1385399.75 61.53756 246689.03125 71.167427 282691.0625 77.039787 476204.375 83.060913 24024990.0 84.044907 87352024.0 84.055489 667508.6875 85.0289 749739.375 90.294571 262072.828125 92.550591 643608.8125 101.066093 248058.8125 101.071198 13767285.0 101.077972 547646.0625 102.049026 572880.25 102.05526 5709302.5 103.054367 1329878.375 109.11364 257196.6875 121.044884 2397971.5 129.065796 61402800.0 130.024246 368445.96875 130.029327 1682582.875 130.049774 274997440.0 130.065582 1347144.625 130.069977 1594438.625 133.0448 406138.03125 147.076157 45511628.0 148.059952 687633.5 152.061264 272352.34375 153.069366 1160755.375 159.060165 1670927.125 165.069611 409323.375 166.077454 1193868.5 171.05983 1976917.875 176.06218 433765.125 177.06955 5744432.0 178.077316 41589032.0 179.085159 84473760.0 183.043259 384783.40625 183.060104 14917874.0 184.067947 34889612.0 195.08075 805985.1875 196.067841 388940.03125 197.076187 16442399.0 197.095718 2977493.25 198.081833 392213.28125 199.02063 442223.75 199.042206 961423.0625 199.053207 2800940.5 199.060806 2426205.75 199.0914 405914752.0 199.121887 2073102.0 199.129822 3012645.25 199.151566 557968.4375 235.020828 329217.8125 244.112717 49054028.0 310.12262 489123.5 327.149384 347442.84375 328.132935 1025099.0 334.830627 287366.75 355.143158 807377.3125 373.154266 767882.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016271670 PEPMASS=373.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H21FN2O4/c1-12(19(25)23-17(20(26)27)9-10-18(22)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/t12?,17-/m0/s1 INCHIAUX=MREADXZKJQKRRU-TYJDENFWSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271670 SCANS=505 51.02203 1684.199951 58.065781 2660.060059 66.154823 1460.48999 66.422684 1597.670044 69.678467 1829.599976 72.081482 2854.27002 82.065689 78627.171875 83.061012 22639.619141 83.068939 23239.820312 84.044922 94116.132812 84.048752 1361.849976 84.081253 10058.860352 86.097237 2354.5 87.439911 1521.780029 88.076157 9356.099609 90.033112 1795.329956 91.054741 3074.919922 92.551941 11303.740234 97.076347 2927.689941 100.076073 11061.950195 100.113197 2423.51001 101.060226 15907.799805 101.071289 9469.75 101.078957 3849.419922 102.055206 24487.650391 102.063187 6278.939941 102.128098 3939.090088 112.099739 2175.189941 117.070084 7156.660156 118.073349 2298.110107 118.086769 4542.580078 121.045174 2364.169922 128.060608 4149.290039 128.070526 171762.8125 128.143387 4533.47998 129.065628 54693.519531 129.074005 57904.789062 129.102173 4346.049805 129.146683 2542.929932 130.049759 285854.84375 142.085693 4782.009766 146.081116 19584.080078 147.075699 44007.890625 148.060318 24270.800781 159.060364 2443.629883 171.059708 4324.290039 176.508087 1680.640015 177.069504 10026.94043 178.077301 67017.476562 179.085068 132010.984375 180.08847 39482.710938 183.059952 22014.919922 184.06781 57284.191406 185.072067 14369.5 197.076157 32757.160156 197.09404 3679.570068 198.080276 13636.080078 198.096436 2929.5 199.091461 569205.125 200.075531 3722.629883 200.094757 165064.90625 200.113998 4385.140137 210.221725 2050.580078 213.107025 4455.279785 214.110794 2581.070068 216.405624 1875.790039 225.104935 2317.98999 226.109085 2496.97998 226.131302 2539.070068 228.118713 3997.560059 244.112762 50562.179688 245.116455 9789.730469 254.096771 5969.02002 281.151581 3327.790039 300.14743 5354.089844 309.145874 3803.360107 328.132507 6308.180176 349.97876 2083.860107 373.166534 5686.22998 373.23526 14698.110352 390.363251 2084.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016271671 PEPMASS=342.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-proline (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO3/c1-13(19(23)22-11-5-8-18(22)20(24)25)15-9-10-16(17(21)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,25)/t13?,18-/m0/s1 INCHIAUX=ZKYYVJOWLIHKOB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271671 SCANS=506 66.623833 88703.632812 70.065804 14852439.0 72.124199 78841.429688 87.457443 87515.742188 92.548798 286846.8125 92.555183 245560.328125 103.05452 153367.453125 114.367607 90942.046875 116.070686 36661408.0 116.087387 146985.140625 120.513222 87718.390625 121.044693 307495.0625 146.54686 81616.421875 153.069275 153965.171875 159.060501 204854.125 171.06041 162527.921875 177.069641 783475.6875 178.077271 5812868.5 179.085114 11177817.0 183.060028 1979574.125 183.074707 57933.519531 184.067947 4726419.0 184.084656 205494.453125 194.021606 97645.09375 195.07933 103661.0625 197.075912 2092120.25 197.095352 367758.125 198.083725 151957.78125 199.05336 338390.03125 199.09137 52675812.0 211.249771 87274.046875 243.159775 87281.007812 296.144135 1561125.75 342.107666 127880.992188 342.148956 2590219.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271672 PEPMASS=342.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-proline (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO3/c1-13(19(23)22-11-5-8-18(22)20(24)25)15-9-10-16(17(21)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,25)/t13?,18-/m0/s1 INCHIAUX=ZKYYVJOWLIHKOB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271672 SCANS=507 56.047581 27457.039062 56.050301 831010.8125 67.459412 12676.650391 70.065804 236281.375 77.039772 48298.25 82.079712 14947.660156 88.076233 183653.734375 92.549339 53940.71875 95.929817 16075.089844 102.055138 58053.71875 102.091743 21215.730469 103.054527 119692.007812 116.070686 3494277.75 121.044762 213261.625 127.820061 15978.200195 130.086594 21156.220703 133.044724 37558.878906 142.048843 25098.630859 150.523911 15337.040039 152.061356 39984.320312 153.069595 101810.359375 159.059738 135222.25 165.06955 35257.550781 166.077728 138835.765625 170.052414 22276.490234 171.060333 224402.828125 176.063416 33067.511719 177.069534 603128.8125 178.077316 4472281.0 179.052811 56325.070312 179.085159 8006581.5 183.043594 37691.738281 183.060074 1548390.375 184.067917 3613867.0 184.206177 19945.240234 195.079666 53381.589844 196.06749 80907.039062 197.076111 1589048.125 197.095505 235805.625 198.08345 62423.730469 199.031769 41970.5 199.041809 81474.34375 199.05307 269641.375 199.060654 196656.71875 199.091385 35512176.0 199.121719 187940.0 199.129761 244105.984375 199.14061 84997.34375 199.151764 35894.089844 199.162369 28685.419922 205.074677 21612.599609 207.092148 38534.699219 223.092972 21516.289062 227.085495 67528.476562 237.10733 20753.429688 254.133163 110621.796875 282.128326 513829.21875 296.142792 28551.900391 310.122986 2935265.25 310.150146 53247.898438 324.138306 82861.65625 342.148651 76034.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016271673 PEPMASS=364.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-proline (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO3/c1-13(19(23)22-11-5-8-18(22)20(24)25)15-9-10-16(17(21)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,25)/t13?,18-/m0/s1 INCHIAUX=ZKYYVJOWLIHKOB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271673 SCANS=508 51.706551 1137.109985 81.07003 1480.73999 85.801247 1719.109985 91.054733 2261.540039 92.047081 2305.23999 92.549072 7015.089844 92.555321 4398.72998 93.558998 1509.72998 95.085129 1706.410034 102.496231 1438.97998 108.955582 1983.709961 110.07132 6922.560059 115.054321 6266.850098 117.069931 57327.839844 118.073349 4230.47998 134.97113 1734.359985 136.986099 1899.709961 138.052185 1942.51001 143.182037 1432.670044 180.976364 3487.139893 197.07576 12000.950195 198.079132 16767.75 199.091553 3753.340088 209.037354 2376.77002 228.195358 1665.880005 229.04834 4872.959961 230.050827 9905.259766 267.078491 13715.75 319.099457 2174.699951 332.074646 1578.869995 347.093079 5844.890137 364.131073 372963.03125 364.229889 1880.51001 364.246063 1662.25 364.391113 4995.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271674 PEPMASS=359.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-proline (known isomers: 0; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO3/c1-13(19(23)22-11-5-8-18(22)20(24)25)15-9-10-16(17(21)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,25)/t13?,18-/m0/s1 INCHIAUX=ZKYYVJOWLIHKOB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271674 SCANS=509 56.873421 1544.680054 60.173111 1534.599976 62.594551 1564.800049 66.720993 1847.72998 69.601921 1535.130005 70.065826 373429.90625 70.068871 4468.609863 72.086327 1661.579956 86.017937 1790.939941 86.060783 1892.939941 87.055779 5703.310059 88.039787 8015.890137 88.870483 1943.5 91.054573 2458.050049 92.550774 23304.089844 100.111992 1802.780029 103.054543 5156.310059 112.955544 1788.469971 114.055153 2299.48999 116.034622 2784.850098 116.070732 1066929.125 116.087601 5702.399902 117.069817 2705.120117 117.417824 1788.98999 119.085701 5396.700195 120.088997 3720.629883 121.044708 4656.649902 133.060684 8722.049805 147.116318 2887.48999 159.061005 2946.030029 165.61438 1839.280029 166.077362 2872.840088 171.060394 7785.029785 177.069229 10842.360352 178.077377 104698.140625 179.085251 259205.875 180.088623 3294.800049 183.059982 39603.101562 183.074905 2525.189941 184.067947 95100.09375 197.076065 59209.820312 197.095581 11072.900391 198.080719 3978.48999 199.053436 10726.759766 199.091431 1356391.75 199.121033 3978.0 199.129837 10562.339844 200.094635 26544.259766 223.387314 2141.889893 235.797928 1897.349976 244.1129 2322.290039 254.097641 2226.530029 280.117218 3974.800049 292.80072 2184.219971 295.870178 2038.349976 296.109131 3691.370117 296.143738 120706.101562 296.177948 3725.919922 298.515808 2280.590088 314.116089 2738.070068 315.120087 5126.77002 324.136566 9970.509766 342.1492 341624.71875 342.180206 5122.649902 349.986847 2130.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016271675 PEPMASS=376.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-methionine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=GTVDYUJJBBUOKB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271675 SCANS=510 56.04755 185453.765625 56.05032 3787904.0 61.01144 2238980.75 74.024391 129367.796875 74.060623 92705.15625 85.028793 148462.78125 87.026672 463264.125 92.549988 468727.8125 102.055351 976586.625 103.05468 302320.71875 104.053146 18106428.0 120.988136 90612.15625 121.044983 464627.0 133.031662 8022544.5 133.042831 128825.59375 133.526108 97109.65625 140.304977 116182.320312 150.058167 17657698.0 153.070084 201621.734375 159.060181 422396.1875 165.070496 112780.117188 166.07785 153697.546875 171.060165 544300.25 177.069595 1654524.75 178.077393 10943842.0 179.085236 19263000.0 183.060074 3254623.75 184.067978 8433300.0 184.092041 136234.0 185.075348 127930.726562 195.080414 223123.078125 197.076248 3700903.25 197.095688 640342.0 199.053452 502988.34375 199.060715 372594.28125 199.091461 73794392.0 199.121597 379348.0 199.129852 575286.375 237.106461 537578.3125 238.102188 162490.078125 252.117416 389301.25 252.291504 106157.679688 254.09613 203935.484375 265.101654 800884.1875 282.128418 2993961.0 328.133606 9871869.0 328.165161 112622.84375 330.093628 147879.25 330.131165 1743737.25 358.130463 122613.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016271676 PEPMASS=376.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-methionine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=GTVDYUJJBBUOKB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:4018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271676 SCANS=511 54.379131 1485.579956 54.989861 1357.040039 56.050129 5222.970215 61.011379 3894.830078 70.045326 1373.22998 79.772621 1402.109985 92.553787 1840.550049 104.053093 22948.189453 133.031677 9920.379883 139.064697 1507.02002 150.058121 23179.669922 163.552261 1514.109985 177.070343 1715.930054 178.077667 14112.610352 179.085052 26724.820312 183.060013 4291.450195 184.067932 10835.669922 197.075714 5661.209961 197.093445 2084.320068 199.072754 3892.030029 199.091431 98713.367188 260.161102 1866.550049 265.104553 1705.170044 271.377991 1701.01001 282.128113 3313.540039 328.133331 13094.30957 330.131958 2852.02002 376.266022 1871.589966 END IONS BEGIN IONS TITLE=CCMSLIB00016271677 PEPMASS=398.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-methionine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=GTVDYUJJBBUOKB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271677 SCANS=512 52.279381 8049.669922 52.915371 8504.950195 65.894051 8227.349609 66.814758 9044.919922 69.16835 9160.080078 74.936859 7939.0 92.549133 30641.75 92.555397 21232.910156 117.069794 12062.599609 123.65567 10204.169922 126.03476 60463.398438 144.101166 23690.5 172.040085 36372.679688 194.653519 9151.160156 197.494583 10511.629883 199.091003 20131.359375 200.458694 10161.360352 267.078522 67221.242188 294.380646 9285.410156 345.911041 9070.25 348.008759 10525.179688 350.113159 13009.820312 398.118896 993765.25 400.33078 9236.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016271678 PEPMASS=393.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-methionine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=GTVDYUJJBBUOKB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271678 SCANS=513 51.645649 2453.800049 51.666271 2419.48999 56.04752 6547.459961 56.05032 179231.34375 61.008289 3721.02002 61.011429 85847.648438 69.070549 3807.679932 69.732468 2898.290039 72.707802 2751.080078 73.981041 3143.26001 74.024323 9055.540039 74.060799 6191.040039 77.03965 4335.910156 81.070381 5416.859863 87.026718 12939.679688 88.675423 2684.610107 91.054749 6388.629883 92.549438 5250.069824 92.554626 4208.430176 102.055229 45684.121094 102.127548 3301.360107 103.054268 16746.419922 104.03894 4417.060059 104.053146 1092246.625 104.06781 8788.700195 104.242592 3081.290039 105.037201 2991.320068 115.054672 4799.540039 115.940323 2603.280029 117.070297 18550.359375 121.044617 18699.300781 129.77037 3073.370117 133.031677 435480.75 150.03334 10780.730469 150.058151 1435418.75 150.083496 10089.370117 153.069824 8366.919922 159.060104 14272.929688 166.053253 6426.180176 166.077759 7947.720215 170.052612 3411.73999 171.059921 21923.740234 176.062408 5652.350098 177.069733 48339.800781 178.064941 3007.070068 178.077332 358084.0 179.085205 792534.375 180.088989 5010.640137 183.044083 3692.929932 183.060059 127565.039062 184.055298 3671.22998 184.067932 328593.625 184.207397 5068.540039 185.074509 3702.870117 195.080429 5647.160156 196.068253 8136.609863 196.205856 4332.410156 197.060806 2607.73999 197.076202 160767.265625 197.095718 26814.960938 198.081223 19097.560547 199.020233 4136.240234 199.04158 12330.240234 199.053848 29878.880859 199.061081 33254.171875 199.091461 4113078.0 199.122284 15872.879883 199.130142 28748.890625 199.151993 5448.160156 200.09549 16200.629883 204.583282 2877.919922 207.092941 7814.470215 210.219315 3722.929932 211.093369 3102.360107 237.107727 29418.460938 238.102402 8756.629883 241.101883 4500.22998 252.117111 11371.009766 254.09729 8874.919922 264.119263 3289.179932 265.102112 47964.859375 282.095947 5416.879883 282.104828 3263.629883 282.128204 182612.421875 282.160217 5710.049805 328.133636 750372.5 329.136902 15357.450195 330.131378 334806.21875 358.125031 16275.360352 375.290009 4346.790039 376.13678 90182.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016271679 PEPMASS=359.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H19FN2O4/c1-11(18(24)22-16(19(25)26)10-17(21)23)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/t11?,16-/m0/s1 INCHIAUX=WGVDMBMENWLTAS-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271679 SCANS=514 58.800652 33217.480469 70.029411 328991.625 74.024323 606490.5 74.430847 25293.529297 77.035843 45335.910156 77.039963 102155.4375 87.055794 3512938.0 88.039787 3991364.0 92.547203 66924.84375 92.553596 199575.25 98.023903 220579.5 99.007973 360291.84375 103.054581 158606.390625 108.436951 26404.519531 116.03437 904548.3125 121.044838 254852.0 133.060654 6190789.0 152.061646 75730.320312 153.069748 82385.726562 156.93219 28607.0 159.059891 151258.46875 163.054367 34437.199219 165.069901 75101.398438 166.07753 107169.679688 170.051788 49110.519531 171.060104 207974.109375 176.062149 60103.46875 177.069626 605772.25 178.064835 55812.878906 178.077316 4919709.5 179.052948 73258.65625 179.085205 9922564.0 183.06012 1666125.0 183.076752 55395.269531 184.067963 4146604.0 195.080399 82328.398438 196.06813 82766.90625 197.075943 1791749.875 197.095779 345981.4375 198.083435 81132.09375 199.019333 76642.898438 199.031723 63382.949219 199.041885 135630.921875 199.053314 475464.125 199.060898 416957.84375 199.091431 60771848.0 199.122086 277297.3125 199.129944 435893.875 199.140701 161288.859375 199.151398 73534.703125 200.096161 29925.359375 205.074738 40218.738281 207.092041 81463.773438 211.078796 36176.328125 225.106308 44368.988281 226.102448 397559.34375 244.112869 1581817.125 254.069839 60076.78125 254.096954 2212732.5 254.124802 54074.710938 255.080811 41168.011719 257.308868 31720.529297 300.102081 482157.53125 313.133759 51521.710938 314.081116 56504.160156 314.118042 1174407.375 342.112946 3107828.25 342.145264 54835.5 342.15625 72408.570312 364.518127 32809.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016271680 PEPMASS=381.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H19FN2O4/c1-11(18(24)22-16(19(25)26)10-17(21)23)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/t11?,16-/m0/s1 INCHIAUX=WGVDMBMENWLTAS-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271680 SCANS=515 52.728439 2002.530029 55.492142 1665.910034 56.496681 1928.910034 59.597229 2432.570068 75.452103 1917.02002 82.623558 2229.399902 86.097008 4198.509766 91.054733 3644.48999 92.552467 5602.439941 109.037247 9210.389648 110.021423 2912.77002 117.069817 5303.189941 126.500504 2608.840088 135.067871 3166.449951 136.075333 10674.540039 137.031815 8685.730469 138.015594 16688.769531 138.065796 3915.040039 155.04245 144836.75 158.117691 7740.870117 162.054474 3266.02002 196.096786 3110.969971 196.894684 2545.189941 199.090775 4542.27002 200.092865 2646.719971 208.096283 24708.519531 237.412338 2568.540039 250.12941 2493.439941 266.096649 3436.300049 267.078491 8998.870117 292.110046 31180.789062 297.865387 2556.47998 344.986206 2421.47998 360.811615 2557.610107 364.094696 138620.625 364.14151 3521.48999 381.121185 362046.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016271681 PEPMASS=316.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-alanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO3/c1-11(17(21)20-12(2)18(22)23)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,21)(H,22,23)/t11?,12-/m0/s1 INCHIAUX=IEYZXUCCAQCZEZ-KIYNQFGBSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271681 SCANS=516 51.024181 3291.560059 53.889198 3145.5 59.778999 3388.75 61.137562 2785.939941 63.042999 2994.600098 64.214401 3456.709961 72.081467 11708.19043 77.03968 8447.509766 87.213898 3355.370117 90.05545 801526.1875 92.548607 6429.120117 92.554527 9262.139648 100.767593 3352.610107 103.054657 26359.050781 117.070396 4520.569824 119.66256 3401.360107 121.044838 44184.488281 133.045166 7681.680176 152.062241 9994.349609 153.069656 22020.179688 159.059967 32792.621094 165.070374 8630.070312 166.078003 20449.910156 170.052948 6590.410156 170.116974 4373.049805 171.060135 40746.730469 176.061707 6544.169922 177.06955 124051.382812 178.077408 886429.4375 179.053146 11073.339844 179.085236 1627326.375 183.060196 311087.34375 184.055496 11295.349609 184.067993 667280.0 195.080566 13058.650391 196.068359 14864.009766 197.049484 5580.279785 197.076157 321999.4375 197.095673 45465.589844 198.083893 18170.849609 199.042633 17570.820312 199.053375 52416.890625 199.061127 53709.820312 199.091476 7072650.0 199.122345 26567.890625 199.130066 54168.390625 199.140823 14908.580078 199.16333 6793.02002 199.183548 5101.509766 200.095032 9782.19043 205.075714 6169.589844 207.091537 8638.889648 229.923111 4461.379883 235.058334 4089.26001 270.128479 28026.009766 298.12384 4628.799805 316.135529 19236.689453 316.166443 4300.439941 316.282471 8328.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271682 PEPMASS=316.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-alanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO3/c1-11(17(21)20-12(2)18(22)23)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,21)(H,22,23)/t11?,12-/m0/s1 INCHIAUX=IEYZXUCCAQCZEZ-KIYNQFGBSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271682 SCANS=517 50.575241 47805.519531 77.039742 103386.273438 90.055443 9213522.0 90.061287 172842.328125 90.316521 67004.507812 92.553528 194653.296875 103.054718 317839.71875 119.284691 63040.28125 121.044746 410158.375 152.061966 94950.273438 153.069611 186558.921875 159.06012 347855.25 163.053055 80638.171875 166.077576 202467.796875 171.060074 350540.28125 176.061813 112390.523438 177.069824 1332456.0 178.077347 9712539.0 179.08519 18158390.0 183.06012 3446127.25 184.067993 7533439.0 195.08046 141420.25 196.06723 134566.671875 197.076157 3636613.0 197.095551 516137.71875 198.08342 186094.828125 199.042313 167016.328125 199.053284 599750.0 199.060913 547434.0 199.091431 83714600.0 199.12207 401000.84375 199.129913 624894.3125 199.163544 106358.890625 199.183823 74427.617188 202.359222 80635.453125 207.092056 113046.5 229.499786 88199.398438 242.133713 84821.742188 246.557465 70692.296875 270.128143 298638.3125 316.133209 301519.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271683 PEPMASS=316.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-alanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO3/c1-11(17(21)20-12(2)18(22)23)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,21)(H,22,23)/t11?,12-/m0/s1 INCHIAUX=IEYZXUCCAQCZEZ-KIYNQFGBSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:4087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271683 SCANS=518 51.776329 1097.829956 73.60569 1311.22998 75.715652 1168.790039 76.192719 1496.469971 76.342613 1137.349976 90.055428 11864.209961 91.054497 3371.290039 92.552399 2766.790039 117.069717 6267.319824 153.884628 1396.22998 177.068573 1985.48999 178.077255 16930.679688 179.085144 26384.660156 180.415085 1446.0 183.059723 5537.080078 184.068253 9433.570312 197.075745 7146.649902 197.093918 1750.180054 199.091431 125550.359375 199.105789 2484.439941 233.801102 1363.780029 280.358185 1437.680054 316.285736 2346.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016271684 PEPMASS=333.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO3/c1-11(17(21)20-12(2)18(22)23)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,21)(H,22,23)/t11?,12-/m0/s1 INCHIAUX=IEYZXUCCAQCZEZ-KIYNQFGBSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271684 SCANS=519 50.96595 2272.899902 51.02425 4348.649902 56.96706 2608.610107 61.353001 2556.350098 69.769493 2762.370117 72.081398 4214.859863 74.097099 3187.22998 76.124657 2960.090088 76.343193 2798.800049 77.039886 9739.629883 77.500908 2826.949951 87.67437 3582.370117 90.05542 1413885.5 90.064178 8228.160156 90.067062 10275.290039 91.054939 3651.290039 92.54789 9669.969727 92.554298 15204.929688 103.054497 27132.619141 104.232262 2926.669922 106.050079 9464.910156 115.054787 3456.689941 119.565552 2866.530029 121.044777 46628.890625 133.044815 6010.02002 135.786957 3257.560059 147.722565 3349.959961 152.061981 9741.05957 153.069336 18080.439453 159.059799 29505.369141 165.069763 8081.27002 166.077347 17811.769531 168.09993 3380.639893 170.052597 8517.089844 171.060165 38442.21875 176.062271 4903.740234 177.054535 5938.629883 177.069733 101661.148438 178.077347 703986.0625 179.052887 10228.629883 179.085205 1728775.625 179.097244 29026.300781 179.109909 10902.049805 179.118057 14173.280273 180.088104 11791.05957 183.043304 6648.879883 183.060089 289540.03125 183.076828 6694.549805 184.067947 670660.1875 185.071442 3570.379883 188.070328 11018.290039 195.080414 11856.709961 196.068268 10561.450195 197.076187 327472.09375 197.095474 57499.261719 198.083923 15362.459961 199.019241 12207.860352 199.04155 16831.779297 199.053009 56928.421875 199.060516 39089.199219 199.091446 9071187.0 199.105286 181868.0 199.120605 58473.101562 199.1297 72048.296875 199.140594 26927.300781 199.151352 13130.969727 199.173203 7842.930176 200.095001 49482.078125 205.07518 6486.169922 207.091492 8567.389648 214.049286 6454.140137 232.058731 7548.189941 236.354858 3195.860107 244.148605 4219.819824 260.090668 37752.738281 270.098755 7161.640137 270.128174 143534.9375 282.021729 3455.899902 282.453827 3755.22998 298.091248 3731.409912 298.122772 43846.140625 316.133759 351335.9375 316.166046 3753.709961 316.172943 4512.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271685 PEPMASS=382.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-histidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H20FN3O3/c1-13(20(26)25-19(21(27)28)10-16-11-23-12-24-16)15-7-8-17(18(22)9-15)14-5-3-2-4-6-14/h2-9,11-13,19H,10H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t13?,19-/m0/s1 INCHIAUX=SECZCUHSXQWHFD-YFKXAPIDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271685 SCANS=520 54.034779 11000.320312 56.050369 13307.19043 60.789509 9473.179688 81.045273 31976.080078 82.053131 41644.839844 83.060883 392451.25 83.06588 20368.699219 92.553192 52203.109375 93.045189 274866.3125 95.060738 351504.84375 98.955803 13258.230469 102.65184 10055.509766 103.053978 21449.5 110.055794 51482.710938 110.058838 42810.5 110.071472 9056852.0 110.083893 60654.460938 110.087097 69170.796875 111.055397 21897.119141 112.087067 31109.609375 117.070023 24489.640625 117.700233 11481.389648 121.045189 24682.009766 131.298035 11695.919922 138.065964 34625.980469 156.076523 3923384.0 159.060272 24384.25 171.060257 23762.259766 177.069565 66763.273438 178.077362 662169.625 179.085175 1277198.75 181.643616 10155.849609 183.060196 205639.9375 184.068008 515531.65625 197.075729 237233.3125 197.095551 52609.011719 199.0914 3647584.25 199.129883 32950.699219 238.101974 31854.529297 254.097946 60411.71875 291.127838 107131.492188 300.15387 11044.620117 318.13916 14593.5 319.122528 94018.273438 336.149719 1892218.375 364.144318 112872.476562 382.15509 1554139.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271686 PEPMASS=404.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-histidine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H20FN3O3/c1-13(20(26)25-19(21(27)28)10-16-11-23-12-24-16)15-7-8-17(18(22)9-15)14-5-3-2-4-6-14/h2-9,11-13,19H,10H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t13?,19-/m0/s1 INCHIAUX=SECZCUHSXQWHFD-YFKXAPIDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271686 SCANS=521 50.041641 3770.719971 51.527149 3585.23999 54.085411 3717.23999 58.10907 3336.959961 58.857399 4679.220215 58.940811 3841.879883 60.912529 3484.080078 61.776321 3529.050049 67.301407 4387.819824 68.881264 3393.209961 72.530792 3786.409912 74.540672 3941.709961 84.08078 6708.169922 90.839104 4418.290039 92.55452 17209.160156 93.045181 7592.72998 101.032204 5616.740234 110.07151 142571.328125 113.318077 4342.689941 117.042091 6066.459961 132.053131 207324.234375 133.037064 50115.0 136.984909 5021.100098 140.552246 4121.490234 160.047882 651424.0 178.058441 232303.75 178.074417 6939.660156 192.032013 6864.22998 193.770828 4654.089844 231.113602 4261.220215 236.389145 4145.319824 247.168274 4051.47998 252.017792 4985.629883 267.078644 454480.53125 268.468719 5086.080078 285.089386 25909.689453 342.138153 9845.660156 358.131531 49687.03125 380.31665 6000.149902 386.128265 12561.030273 398.741425 4698.660156 404.137238 1350157.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271687 PEPMASS=408.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO4/c1-15(18-9-12-20(21(25)14-18)17-5-3-2-4-6-17)23(28)26-22(24(29)30)13-16-7-10-19(27)11-8-16/h2-12,14-15,22,27H,13H2,1H3,(H,26,28)(H,29,30)/t15?,22-/m0/s1 INCHIAUX=KIPVJAAJYNCNKG-CEISFSOZSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271687 SCANS=522 75.038818 15531.339844 77.039787 21856.390625 81.141747 17666.919922 91.054649 618264.6875 92.551857 166116.0 95.049606 82174.507812 97.724861 19952.550781 103.054367 53600.691406 106.161423 19024.560547 107.049538 29875.970703 108.10688 21596.599609 118.065178 52979.121094 119.049171 1110131.625 121.044746 106054.148438 121.064842 40478.789062 122.060501 43176.671875 123.034859 22061.300781 123.04409 871871.875 136.053864 64766.5 136.058899 51450.800781 136.075485 9985044.0 136.096893 57733.53125 136.103134 26666.640625 147.043823 451505.09375 153.069534 39809.109375 159.06073 41622.558594 165.054337 2952635.0 166.077362 20908.160156 171.060211 78231.453125 176.061188 19693.109375 177.069443 175806.078125 178.077332 1731319.25 178.100342 26723.539062 179.085175 3096007.5 180.976044 22459.390625 182.068329 55401.5 182.080826 3344198.5 183.043365 23603.689453 183.060135 520535.75 184.05069 21739.640625 184.055237 22800.830078 184.067871 1331060.625 195.080215 26616.570312 196.067612 31443.099609 197.076065 630549.3125 197.095566 110651.851562 198.083878 26490.869141 199.053604 97334.382812 199.091385 13013235.0 199.121964 67629.179688 199.129761 85741.859375 209.700928 17486.349609 229.148911 16175.94043 248.369659 19127.060547 317.131989 64251.171875 362.154541 466518.59375 408.158386 26496.779297 END IONS BEGIN IONS TITLE=CCMSLIB00016271688 PEPMASS=408.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO4/c1-15(18-9-12-20(21(25)14-18)17-5-3-2-4-6-17)23(28)26-22(24(29)30)13-16-7-10-19(27)11-8-16/h2-12,14-15,22,27H,13H2,1H3,(H,26,28)(H,29,30)/t15?,22-/m0/s1 INCHIAUX=KIPVJAAJYNCNKG-CEISFSOZSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271688 SCANS=523 51.021832 4565.709961 55.018879 6653.350098 77.039833 15236.389648 84.044983 78165.796875 91.046356 7216.47998 91.054672 487531.8125 91.240883 5187.459961 92.547768 11092.820312 92.553993 29298.400391 92.668587 5406.930176 95.049454 70328.390625 102.05529 26738.130859 103.054337 38217.449219 107.049492 23647.269531 108.955856 14308.450195 109.064957 16788.509766 115.055023 9212.139648 117.069763 8856.080078 118.065071 33615.480469 119.049217 832419.8125 121.044594 69285.539062 121.064857 14004.639648 122.060173 24168.439453 123.044067 691436.5625 130.049896 72250.351562 133.045151 12359.730469 136.053665 49256.0 136.058853 32367.669922 136.075516 6697018.5 136.097153 41723.28125 137.058411 6833.649902 137.079254 6236.759766 147.043823 357708.1875 152.060959 8562.55957 153.069199 36201.429688 154.050751 7060.720215 159.059555 53360.878906 165.054382 1982749.875 166.077454 30575.669922 169.064468 11089.620117 170.052658 16014.650391 171.059921 55799.878906 176.062057 77129.828125 177.069611 282171.34375 178.077362 1311528.625 179.052963 16845.900391 179.085205 2322749.0 180.976028 27562.289062 182.080872 2229166.0 183.043564 12875.25 183.060165 452404.59375 183.076965 13063.19043 184.067932 1012607.875 195.062622 6473.379883 195.080521 24738.109375 196.052979 4411.0 196.067932 141970.953125 197.075882 2122093.25 197.092911 60650.460938 198.083267 37594.960938 199.020569 9635.299805 199.042419 20506.509766 199.053177 65372.679688 199.060791 50862.660156 199.091415 8625518.0 199.12207 46314.550781 199.129776 61814.980469 199.172958 7712.529785 200.096207 7150.620117 207.091537 15153.950195 223.092026 7852.660156 225.070709 69680.351562 228.26796 11181.019531 233.0522 117291.617188 238.101532 19649.689453 252.117233 24451.390625 263.087585 8605.150391 279.07196 6100.620117 280.11261 43149.929688 298.123108 16489.150391 308.1073 19023.529297 317.13324 26248.330078 326.117798 88270.351562 344.128418 81763.796875 362.154327 267876.78125 372.122131 9583.099609 380.36734 12558.830078 408.157562 13585.679688 408.236664 9651.509766 408.36441 9231.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016271689 PEPMASS=430.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO4/c1-15(18-9-12-20(21(25)14-18)17-5-3-2-4-6-17)23(28)26-22(24(29)30)13-16-7-10-19(27)11-8-16/h2-12,14-15,22,27H,13H2,1H3,(H,26,28)(H,29,30)/t15?,22-/m0/s1 INCHIAUX=KIPVJAAJYNCNKG-CEISFSOZSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271689 SCANS=524 57.421181 1669.160034 58.37767 1543.569946 66.799553 1410.030029 81.070007 2091.709961 82.771667 1877.530029 84.081032 2489.219971 86.096474 2444.959961 92.552597 3626.080078 100.112038 4668.120117 102.127762 3978.75 105.069839 5859.330078 112.652168 3003.100098 115.054153 2775.899902 117.06179 2353.52002 117.069893 36527.089844 124.035469 2372.370117 128.070358 2898.899902 136.075668 2123.219971 144.082031 3851.080078 158.057175 26448.400391 158.11673 3157.75 165.090256 2837.889893 168.065292 1842.47998 168.173309 2059.649902 176.978607 3414.649902 177.069839 10002.19043 178.076157 2541.449951 179.084259 5853.299805 183.060104 2257.139893 184.068344 2592.949951 196.068176 8049.52002 197.075714 427952.1875 198.079681 1845.560059 199.091537 40037.179688 200.095047 9412.44043 204.062866 15536.160156 215.086029 36395.359375 225.070633 34432.859375 225.104568 10431.179688 238.101913 3483.840088 243.080688 5190.779785 243.117401 30358.630859 246.183716 1912.619995 254.286041 2439.889893 267.078522 16910.210938 271.112183 181898.40625 376.095276 2336.050049 382.14447 2371.530029 394.065277 1259.869995 394.10498 117133.8125 402.353455 3902.459961 413.158752 4468.459961 430.094696 4088.77002 430.142029 305131.75 430.235901 185947.796875 430.300537 2715.469971 430.382385 16022.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016271690 PEPMASS=425.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO4/c1-15(18-9-12-20(21(25)14-18)17-5-3-2-4-6-17)23(28)26-22(24(29)30)13-16-7-10-19(27)11-8-16/h2-12,14-15,22,27H,13H2,1H3,(H,26,28)(H,29,30)/t15?,22-/m0/s1 INCHIAUX=KIPVJAAJYNCNKG-CEISFSOZSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271690 SCANS=525 65.039337 5340.149902 68.334213 3193.620117 69.07048 6160.870117 70.090118 2827.709961 74.096893 3857.169922 74.205254 2643.709961 77.035728 4390.160156 77.039703 12281.019531 83.086037 5854.600098 84.044853 86711.976562 84.081383 4391.759766 85.028664 3881.560059 88.364464 2855.100098 89.572937 3279.820068 91.054626 235030.34375 91.059357 3515.040039 92.549217 5462.930176 92.554253 3959.52002 93.070213 3024.459961 95.049591 32651.849609 97.101357 5945.839844 102.055298 26272.949219 102.242882 3225.590088 103.054413 26839.490234 107.048897 16638.960938 109.064651 10074.80957 118.065063 14183.5 119.049179 468950.375 119.056023 6222.850098 121.044678 34043.070312 121.064583 8271.410156 122.060204 24146.0 123.043999 403418.90625 128.143341 7880.399902 130.049805 91213.367188 133.044479 5028.089844 136.047333 9535.650391 136.053772 26309.640625 136.058151 15495.820312 136.075455 4566818.0 136.092545 31974.080078 136.097092 33629.800781 136.102905 10681.889648 137.059006 5318.640137 137.079758 5264.490234 147.043732 228108.25 152.061218 4331.209961 153.06897 16941.580078 159.059738 19993.029297 164.106796 12783.959961 165.054321 1298284.25 165.065582 21460.640625 166.077209 20730.460938 170.052917 9574.549805 171.060074 30129.900391 176.061584 48706.839844 177.069473 173328.90625 178.077271 683835.375 179.052734 10401.879883 179.085144 1434768.0 181.133606 4053.060059 182.048157 10073.879883 182.054611 12326.519531 182.080826 2175259.5 182.115082 19680.529297 183.060104 234120.703125 183.077377 5715.029785 183.083939 6171.870117 184.067856 572575.9375 195.080521 14239.730469 196.067841 106106.148438 197.038071 14198.889648 197.07579 2150903.5 197.091476 48476.5 198.083221 21557.400391 199.020309 6979.930176 199.041504 12884.570312 199.053223 44546.878906 199.060547 34461.351562 199.091339 6006742.0 199.121643 33051.570312 199.129822 45822.660156 199.140427 15077.629883 199.151764 7490.799805 199.172302 6324.27002 200.095245 11786.089844 205.0755 4958.759766 207.090912 4999.810059 209.076141 4088.149902 211.092499 3884.439941 212.236877 15090.620117 213.23996 15673.360352 214.102402 9424.160156 223.090637 6293.080078 225.047607 4694.5 225.070587 189449.796875 225.093048 9223.740234 226.07312 4183.390137 233.0522 122649.523438 235.09166 4221.779785 238.101654 14610.19043 241.089981 5956.669922 252.118057 26112.019531 254.096924 6471.290039 256.227356 4422.330078 257.228577 6040.080078 258.242157 23118.039062 259.245422 29211.990234 280.112122 36771.488281 298.123566 14771.719727 308.107208 18940.439453 317.133087 28437.480469 326.117584 124027.328125 344.128357 92350.601562 345.127747 13895.889648 354.11322 38392.960938 362.154053 622393.25 372.123535 70437.523438 381.380524 8221.259766 390.148834 19264.740234 408.15976 124640.65625 425.173248 11184.509766 425.415863 13144.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016271691 PEPMASS=425.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO4/c1-15(18-9-12-20(21(25)14-18)17-5-3-2-4-6-17)23(28)26-22(24(29)30)13-16-7-10-19(27)11-8-16/h2-12,14-15,22,27H,13H2,1H3,(H,26,28)(H,29,30)/t15?,22-/m0/s1 INCHIAUX=KIPVJAAJYNCNKG-CEISFSOZSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271691 SCANS=526 55.055031 3240.719971 63.422371 2130.439941 69.070457 4956.970215 77.039436 5359.609863 83.085938 3774.73999 91.054649 84141.046875 91.059357 1618.579956 91.075882 2433.73999 92.550217 13559.480469 95.049202 11725.790039 97.101379 4398.279785 103.054443 10365.120117 107.049583 6442.890137 109.064751 5442.799805 118.065208 5508.629883 119.049187 167113.640625 121.045082 8292.80957 121.064781 4384.640137 122.060097 11855.669922 123.044052 127478.679688 123.053436 4188.290039 128.143188 2959.800049 134.757599 1991.949951 136.053635 12209.700195 136.058838 7653.069824 136.07547 1716119.625 136.096817 12187.860352 136.103027 3821.679932 137.298904 2186.389893 139.524063 2368.199951 147.043777 71362.640625 152.061432 2907.689941 153.069183 3169.47998 159.060349 8504.459961 164.106567 3961.959961 165.054321 467069.0625 166.077332 6389.27002 171.059967 10639.509766 171.41713 2617.659912 176.061188 3485.320068 177.069641 28827.890625 178.065063 3689.810059 178.077286 235909.59375 179.085144 506439.375 182.080826 815099.75 182.115295 8085.459961 182.975281 2682.26001 183.060089 78783.546875 184.055344 4571.160156 184.067886 208078.125 195.080215 5652.540039 196.067734 5117.410156 197.07608 124778.726562 197.095657 18257.609375 198.083649 4236.410156 199.042297 5540.439941 199.053131 15521.120117 199.060791 13847.870117 199.091354 2193239.5 199.121811 10948.799805 199.129578 14081.110352 199.140747 6151.970215 200.094238 3539.22998 206.256836 2795.27002 212.236954 12297.30957 213.240463 14009.450195 225.070969 3983.280029 233.052094 2856.889893 241.1026 3007.320068 256.225739 3652.850098 257.229431 6591.299805 258.24234 18887.589844 259.24527 19167.660156 317.134247 12876.660156 325.213562 3740.790039 326.118988 2647.72998 345.12738 6590.259766 362.153961 265788.71875 381.380829 7058.22998 390.148682 7874.410156 408.159668 62065.808594 425.415924 9378.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016271692 PEPMASS=401.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-arginine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FN4O3/c1-13(19(27)26-18(20(28)29)8-5-11-25-21(23)24)15-9-10-16(17(22)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t13?,18-/m0/s1 INCHIAUX=ZOZCBLPELHJNSN-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271692 SCANS=527 60.053711 722947.6875 60.056412 7096046.0 61.52153 512601.84375 61.726799 543335.25 67.949783 586506.3125 69.181503 491069.28125 70.065826 71032008.0 70.069397 1085269.5 70.071373 1055913.375 71.049782 5157951.0 72.081482 7728693.0 74.024384 878416.375 76.208618 542687.625 88.076134 1495561.75 92.551819 1612445.125 95.060738 5279190.0 97.076553 4493897.0 98.060364 872841.25 100.297546 756320.1875 103.054192 920444.1875 103.971611 660732.75 112.08712 38616028.0 113.071136 11698625.0 114.055023 691832.5 114.102699 7202979.0 115.086769 31747822.0 115.093422 383918.9375 116.07074 46673484.0 121.044907 1879938.625 130.097366 14819286.0 133.096924 1018689.25 141.065308 1529249.75 157.108109 4691596.5 158.092194 85206312.0 159.06192 1071867.25 159.076202 3790442.25 159.087479 595299.75 171.060349 967083.5625 175.102921 802482.0625 175.118729 43425304.0 175.134125 1430576.25 177.069687 2430263.25 178.077301 24320698.0 179.08519 71773992.0 183.060028 10882961.0 184.068085 26437218.0 197.076233 13178125.0 197.095612 2386559.75 199.053467 3016641.0 199.091461 406698912.0 199.122238 2142998.0 199.129547 2423469.5 226.100922 649021.625 244.11264 14307278.0 254.094116 734151.6875 295.161377 828985.1875 296.143921 4055043.5 297.175323 1235215.375 298.159027 5675354.0 314.157349 903517.3125 322.171875 689440.375 323.154938 3669704.25 338.165619 6311747.5 340.181458 1664397.875 341.165497 30582286.0 342.149353 84073736.0 357.206207 859544.5625 359.175842 1796423.125 366.158783 882000.1875 367.143372 1045161.5 383.188141 5806767.5 384.170929 72445320.0 401.197632 352939584.0 401.305389 1906447.125 END IONS BEGIN IONS TITLE=CCMSLIB00016271693 PEPMASS=373.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CC[C@H](N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H21FN2O4/c1-12(19(25)23-18(24)10-9-17(22)20(26)27)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10,22H2,1H3,(H,26,27)(H,23,24,25)/t12?,17-/m0/s1 INCHIAUX=TVHYOMXIHMIJSO-TYJDENFWSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271693 SCANS=528 56.050259 1385399.75 61.53756 246689.03125 71.167427 282691.0625 77.039787 476204.375 83.060913 24024990.0 84.044907 87352024.0 84.055489 667508.6875 85.0289 749739.375 90.294571 262072.828125 92.550591 643608.8125 101.066093 248058.8125 101.071198 13767285.0 101.077972 547646.0625 102.049026 572880.25 102.05526 5709302.5 103.054367 1329878.375 109.11364 257196.6875 121.044884 2397971.5 129.065796 61402800.0 130.024246 368445.96875 130.029327 1682582.875 130.049774 274997440.0 130.065582 1347144.625 130.069977 1594438.625 133.0448 406138.03125 147.076157 45511628.0 148.059952 687633.5 152.061264 272352.34375 153.069366 1160755.375 159.060165 1670927.125 165.069611 409323.375 166.077454 1193868.5 171.05983 1976917.875 176.06218 433765.125 177.06955 5744432.0 178.077316 41589032.0 179.085159 84473760.0 183.043259 384783.40625 183.060104 14917874.0 184.067947 34889612.0 195.08075 805985.1875 196.067841 388940.03125 197.076187 16442399.0 197.095718 2977493.25 198.081833 392213.28125 199.02063 442223.75 199.042206 961423.0625 199.053207 2800940.5 199.060806 2426205.75 199.0914 405914752.0 199.121887 2073102.0 199.129822 3012645.25 199.151566 557968.4375 235.020828 329217.8125 244.112717 49054028.0 310.12262 489123.5 327.149384 347442.84375 328.132935 1025099.0 334.830627 287366.75 355.143158 807377.3125 373.154266 767882.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016271694 PEPMASS=373.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CC[C@H](N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H21FN2O4/c1-12(19(25)23-18(24)10-9-17(22)20(26)27)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10,22H2,1H3,(H,26,27)(H,23,24,25)/t12?,17-/m0/s1 INCHIAUX=TVHYOMXIHMIJSO-TYJDENFWSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271694 SCANS=529 51.02203 1684.199951 58.065781 2660.060059 66.154823 1460.48999 66.422684 1597.670044 69.678467 1829.599976 72.081482 2854.27002 82.065689 78627.171875 83.061012 22639.619141 83.068939 23239.820312 84.044922 94116.132812 84.048752 1361.849976 84.081253 10058.860352 86.097237 2354.5 87.439911 1521.780029 88.076157 9356.099609 90.033112 1795.329956 91.054741 3074.919922 92.551941 11303.740234 97.076347 2927.689941 100.076073 11061.950195 100.113197 2423.51001 101.060226 15907.799805 101.071289 9469.75 101.078957 3849.419922 102.055206 24487.650391 102.063187 6278.939941 102.128098 3939.090088 112.099739 2175.189941 117.070084 7156.660156 118.073349 2298.110107 118.086769 4542.580078 121.045174 2364.169922 128.060608 4149.290039 128.070526 171762.8125 128.143387 4533.47998 129.065628 54693.519531 129.074005 57904.789062 129.102173 4346.049805 129.146683 2542.929932 130.049759 285854.84375 142.085693 4782.009766 146.081116 19584.080078 147.075699 44007.890625 148.060318 24270.800781 159.060364 2443.629883 171.059708 4324.290039 176.508087 1680.640015 177.069504 10026.94043 178.077301 67017.476562 179.085068 132010.984375 180.08847 39482.710938 183.059952 22014.919922 184.06781 57284.191406 185.072067 14369.5 197.076157 32757.160156 197.09404 3679.570068 198.080276 13636.080078 198.096436 2929.5 199.091461 569205.125 200.075531 3722.629883 200.094757 165064.90625 200.113998 4385.140137 210.221725 2050.580078 213.107025 4455.279785 214.110794 2581.070068 216.405624 1875.790039 225.104935 2317.98999 226.109085 2496.97998 226.131302 2539.070068 228.118713 3997.560059 244.112762 50562.179688 245.116455 9789.730469 254.096771 5969.02002 281.151581 3327.790039 300.14743 5354.089844 309.145874 3803.360107 328.132507 6308.180176 349.97876 2083.860107 373.166534 5686.22998 373.23526 14698.110352 390.363251 2084.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016271695 PEPMASS=360.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H18FNO5/c1-11(18(24)21-16(19(25)26)10-17(22)23)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t11?,16-/m0/s1 INCHIAUX=UTYYMNLHEORJPP-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271695 SCANS=530 70.029266 524568.75 70.171608 206338.375 70.335281 199761.796875 71.979218 217070.953125 74.024307 8947930.0 74.028519 343800.75 75.504242 215845.078125 77.039703 291051.375 87.055733 285672.21875 88.03981 25930358.0 92.549751 1783860.0 92.55603 517764.28125 97.100067 210809.328125 99.008186 278317.34375 103.054626 1311200.625 112.954231 217963.28125 116.026138 478770.28125 116.034393 12622689.0 121.044731 1561824.75 133.060623 263026.5625 134.044678 56853992.0 141.943817 203558.921875 152.060822 371918.21875 153.069565 656299.875 159.059814 1329596.875 166.077454 761021.0625 171.059875 1631376.625 176.061584 514587.65625 177.069611 5195234.0 178.077393 40743108.0 179.052658 362620.40625 179.085236 68823752.0 180.088318 749255.5625 183.060165 13348643.0 184.068008 31993242.0 195.080582 610001.5 196.06871 751208.25 197.076172 14010542.0 197.095688 2125980.75 198.084213 541915.0 199.042572 702519.6875 199.05304 2156594.25 199.060898 1722630.875 199.091476 303125792.0 199.12207 1804406.875 199.129639 2050822.125 199.140823 742609.625 200.09491 3027554.0 207.092728 311741.40625 221.368652 220492.546875 226.101852 499289.625 244.112625 696431.875 254.097519 3576147.0 300.101288 521749.0 314.118042 2299279.25 342.113068 1796533.375 360.121613 348717.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271696 PEPMASS=382.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H18FNO5/c1-11(18(24)21-16(19(25)26)10-17(22)23)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t11?,16-/m0/s1 INCHIAUX=UTYYMNLHEORJPP-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271696 SCANS=531 54.61364 3874.370117 65.20562 4326.5 67.310463 3769.659912 83.060654 19716.369141 92.551682 10099.990234 93.045143 12200.610352 95.060623 10744.469727 95.734207 3946.139893 110.071457 404490.875 110.077263 7308.589844 116.131233 4361.899902 117.069946 13822.230469 118.190262 3932.040039 119.843849 4161.970215 145.084839 7089.149902 155.042496 7423.319824 156.026382 159209.03125 156.076508 163853.3125 178.077728 24450.730469 179.085022 60189.429688 184.068344 20906.800781 197.075378 11421.929688 199.0914 151916.703125 208.279449 4568.080078 259.298401 4403.810059 267.07782 10151.110352 291.128632 6183.120117 319.124146 5534.339844 336.150452 84398.617188 364.097046 6673.200195 365.098511 11785.089844 378.436646 5016.370117 382.05246 7283.410156 382.067413 6976.100098 382.105652 530409.9375 382.154633 74124.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016271697 PEPMASS=377.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H18FNO5/c1-11(18(24)21-16(19(25)26)10-17(22)23)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t11?,16-/m0/s1 INCHIAUX=UTYYMNLHEORJPP-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271697 SCANS=532 65.518059 7333.470215 66.806374 7463.529785 67.070557 7042.689941 70.029427 33507.378906 70.787659 7195.709961 74.024292 448738.0625 74.028473 21874.419922 77.039673 18633.619141 86.096733 13205.790039 88.039772 1704053.625 92.550774 15756.570312 99.007912 15116.419922 100.039337 9816.320312 102.055 15190.849609 103.05442 52781.171875 116.022308 14521.879883 116.034363 928254.75 116.040901 14744.339844 116.042953 17302.089844 116.602928 9918.660156 121.044632 84867.851562 125.03672 10152.330078 130.049591 14549.570312 134.01741 16780.679688 134.023499 33051.699219 134.044632 5634068.0 134.061493 34730.179688 134.065567 42043.511719 140.233185 9642.099609 146.043961 20200.460938 152.061996 13139.05957 153.069916 50295.480469 158.117447 50303.078125 159.059158 43564.421875 165.069122 19414.269531 166.077713 44648.328125 170.052719 15469.650391 171.060165 73730.476562 174.07576 29011.810547 176.061371 13392.179688 177.06958 221002.84375 178.077332 1589777.0 179.08519 3672077.5 179.097351 66461.34375 179.11026 20007.009766 179.116745 22392.599609 183.043579 19132.470703 183.060059 592955.5 184.067917 1507783.75 195.080261 20674.730469 196.067657 32976.550781 197.076172 713184.0 197.09549 119286.203125 198.08287 34930.710938 199.009674 17903.339844 199.04187 45210.910156 199.052826 118643.851562 199.060577 92558.21875 199.0914 20828850.0 199.10527 414206.0625 199.120926 129925.546875 199.129593 168168.46875 199.140594 52630.039062 199.161987 28122.769531 200.094604 30664.429688 207.090714 32992.019531 226.101791 42152.53125 244.112686 89044.75 245.095306 29746.660156 254.096802 235894.78125 300.101807 18181.050781 314.117859 288657.96875 342.07077 19791.859375 342.112946 580607.3125 360.12323 367593.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016271698 PEPMASS=431.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C26H23FN2O3/c1-16(18-11-12-20(22(27)13-18)17-7-3-2-4-8-17)25(30)29-24(26(31)32)14-19-15-28-23-10-6-5-9-21(19)23/h2-13,15-16,24,28H,14H2,1H3,(H,29,30)(H,31,32)/t16?,24-/m0/s1 INCHIAUX=SACKGAWNPYFTJK-ODOSRFNGSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3152 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271698 SCANS=533 51.023979 145292.90625 58.459641 179244.234375 73.212334 185287.890625 77.039398 236707.171875 91.054863 269371.25 92.551422 1357559.5 103.054512 460092.21875 105.069733 189214.0 109.428467 199868.734375 114.652107 188973.421875 115.054123 1407875.125 116.050636 176447.328125 117.057167 581232.4375 117.069687 523942.3125 118.065224 7957274.0 118.072243 118274.773438 118.07402 184440.6875 121.045059 1072779.0 130.064987 22943470.0 132.080627 17345880.0 142.064896 3712899.25 143.07254 1215909.25 144.044281 321769.9375 144.068939 266939.96875 144.080536 7820051.0 144.092117 307988.78125 146.059769 38743696.0 151.664734 241473.21875 152.06131 205125.8125 158.083374 1341959.875 159.062317 941895.125 159.091385 82424136.0 159.105515 458276.4375 160.075256 3441417.5 166.077133 338945.125 169.076065 1043543.625 170.059753 10533562.0 171.060059 811771.125 177.069717 2756037.25 178.077316 19311778.0 178.099976 260735.390625 179.085159 35166108.0 180.346252 192362.875 183.044937 195623.65625 183.060043 6454485.5 184.067917 15005281.0 184.091888 276389.03125 187.086533 2290349.75 188.034988 762944.375 188.042007 460416.40625 188.070251 104906112.0 195.078796 309885.59375 196.068542 310619.4375 197.076111 6254599.5 197.09549 1032434.0 198.082703 328083.84375 199.05336 1025416.6875 199.09137 137209056.0 199.12088 816554.6875 199.12944 936607.0625 199.140335 389426.28125 200.093491 180822.296875 205.096756 18763128.0 226.102142 748894.625 238.726044 197721.3125 244.112396 580001.375 254.096848 3492434.25 272.815338 279157.21875 284.10733 280492.84375 340.149445 482867.0625 357.169525 224173.0 367.158447 409708.6875 368.144104 898882.625 385.169922 23178044.0 385.210999 337999.625 413.164032 822297.75 414.148071 681748.5 431.175385 341289.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271699 PEPMASS=448.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C26H23FN2O3/c1-16(18-11-12-20(22(27)13-18)17-7-3-2-4-8-17)25(30)29-24(26(31)32)14-19-15-28-23-10-6-5-9-21(19)23/h2-13,15-16,24,28H,14H2,1H3,(H,29,30)(H,31,32)/t16?,24-/m0/s1 INCHIAUX=SACKGAWNPYFTJK-ODOSRFNGSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271699 SCANS=534 77.03952 34228.929688 81.070236 26899.029297 88.039833 20630.519531 91.054703 64210.921875 92.548889 61879.800781 92.555267 35121.859375 103.054359 101984.953125 105.070122 18307.679688 108.955101 22195.560547 115.053993 147718.078125 117.057243 82880.859375 117.070084 62196.691406 118.065231 725544.75 121.044922 133937.140625 121.064262 33788.769531 127.075348 63490.339844 130.065018 3173302.25 130.072906 56499.570312 131.085342 126276.617188 132.080658 1814313.125 132.088409 31924.830078 134.970428 26915.189453 137.202499 17426.609375 142.053787 12774.080078 142.064941 402052.1875 143.072601 109103.226562 144.044556 35954.300781 144.080582 829418.6875 144.092316 29915.740234 146.059799 4546145.5 153.069275 38204.171875 158.083511 158347.796875 158.096207 73232.140625 159.03421 18963.75 159.06308 103527.546875 159.069412 40031.960938 159.091415 11024371.0 159.112564 59585.160156 159.118942 72171.773438 160.075394 346359.34375 165.070099 39137.53125 166.077927 36659.199219 169.075592 121970.960938 170.059723 1188667.625 170.074631 38069.339844 171.060211 63904.960938 177.069595 258620.609375 177.090439 106828.40625 178.077301 1734076.75 179.08519 4031869.25 180.975769 75205.273438 183.043243 20421.810547 183.06012 658854.1875 184.067902 1588012.125 187.086365 438892.65625 188.015106 24801.279297 188.03511 98856.9375 188.042389 74559.898438 188.070267 14301202.0 188.105133 102011.367188 188.115479 35333.398438 195.079102 35774.570312 196.068298 35832.730469 197.076096 812005.3125 197.095596 120760.679688 198.083359 35356.960938 199.053253 141638.0625 199.060699 111945.023438 199.0914 18752940.0 199.121902 107345.390625 199.129715 135058.1875 199.140671 50354.339844 200.094955 54507.648438 204.101166 64596.089844 205.096756 5084539.0 207.092667 25869.369141 226.102142 74642.070312 244.112854 164955.921875 254.069275 37816.300781 254.096771 803730.625 254.123978 30321.179688 284.106873 45134.039062 314.117523 41163.640625 340.14978 53229.011719 357.175354 29434.070312 367.159241 86447.09375 368.143921 95889.328125 383.034973 20630.390625 385.170135 5655731.0 395.154816 41368.179688 413.164795 420493.96875 414.150818 86520.109375 431.118134 36634.429688 431.175476 622145.6875 448.268372 28137.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016271700 PEPMASS=344.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-valine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO3/c1-12(2)18(20(24)25)22-19(23)13(3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=CWTFEBGSHPWIRW-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271700 SCANS=535 55.05508 150279.84375 55.43391 15678.589844 56.050362 18707.400391 62.246269 15164.0 69.070702 18356.339844 70.065849 18509.439453 70.134918 13695.179688 72.045258 18923.439453 72.073143 25028.720703 72.081444 4019721.5 73.011299 73993.296875 74.096947 45842.398438 77.039513 19387.759766 92.551773 35729.660156 98.799759 16650.5 100.076042 298751.3125 101.005386 30008.820312 103.054367 44290.921875 116.070923 48473.949219 117.074417 24309.25 118.086327 1993641.5 121.045036 53428.539062 152.061539 21377.0 153.069244 23326.669922 159.059937 54416.429688 166.078018 25597.039062 171.060379 59646.308594 176.061356 23188.970703 177.069504 222006.34375 178.077347 1451607.25 179.085159 2899487.0 180.087097 76759.078125 181.09198 66589.210938 183.060165 518254.8125 184.067993 1183385.0 185.074249 37119.710938 186.074448 19073.410156 196.068268 43355.171875 197.075958 1125402.625 197.09549 79688.3125 198.082321 29965.800781 199.053482 102653.351562 199.091415 13182996.0 199.121017 74231.15625 199.129776 92551.203125 200.094772 328763.1875 201.098053 277350.84375 207.091766 23206.380859 210.22139 39582.949219 215.086227 27998.919922 235.09227 16298.740234 242.133041 53477.710938 243.080917 127142.15625 253.101837 91136.90625 257.09668 22057.640625 270.164703 708694.3125 270.194031 29611.029297 298.159393 1805546.25 298.18576 34774.378906 312.12912 54501.699219 326.154327 24096.789062 343.866241 23327.929688 344.110535 106927.6875 344.163544 70063.15625 344.366516 24811.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016271701 PEPMASS=344.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-valine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO3/c1-12(2)18(20(24)25)22-19(23)13(3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=CWTFEBGSHPWIRW-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271701 SCANS=536 51.850182 12643.709961 55.055099 47900.660156 56.050308 131774.78125 56.654331 12321.549805 57.852421 10547.360352 58.55069 12446.570312 60.389641 12449.290039 72.08149 35661.671875 74.097061 14295.55957 82.06559 65854.960938 83.04995 22090.339844 87.152 12676.94043 92.548714 38512.308594 92.55471 29396.699219 100.054733 22117.529297 100.062401 100966.953125 100.076019 15609830.0 100.086647 74472.9375 100.089706 109160.242188 100.093689 37780.480469 101.059967 440133.625 103.054543 33898.121094 118.086403 572834.4375 121.044533 89461.882812 127.697609 16164.910156 133.044891 20266.699219 153.068878 35008.980469 159.060272 27709.410156 165.069519 25594.869141 166.077408 23061.890625 171.060226 57026.289062 177.069473 189462.28125 178.077316 1361433.875 178.100113 19870.050781 179.085175 2670608.0 183.043686 14054.419922 183.06015 454299.34375 183.076813 16935.300781 184.067932 1141931.875 185.075439 32425.029297 195.079651 24407.769531 196.067673 24582.060547 197.0578 30791.939453 197.076126 532804.0 197.095474 86559.1875 198.083679 30879.990234 199.05336 67747.523438 199.0914 9451502.0 199.121811 47780.320312 199.129547 64557.660156 199.140747 25372.839844 200.094177 17441.650391 209.099945 22703.269531 225.106842 43143.140625 281.121643 17673.560547 344.16391 78853.289062 344.200928 33248.640625 344.328613 26348.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016271702 PEPMASS=344.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-valine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO3/c1-12(2)18(20(24)25)22-19(23)13(3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=CWTFEBGSHPWIRW-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:4050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271702 SCANS=537 55.055019 1968.199951 57.8736 1261.839966 69.331863 1276.839966 72.077858 2261.820068 72.081467 35806.851562 81.810997 1329.089966 92.549873 2929.899902 103.035713 1268.530029 105.069733 1935.650024 106.662079 1658.97998 113.672623 1305.060059 118.086258 16242.049805 119.23774 1334.599976 128.401474 1294.339966 178.077576 18463.570312 179.085297 27024.439453 180.504303 1559.099976 183.059998 7560.759766 184.067749 12371.120117 197.075638 6709.660156 199.091431 115407.320312 209.100372 1805.219971 298.159424 5720.22998 307.528076 1692.069946 344.330994 10070.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016271703 PEPMASS=366.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-valine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO3/c1-12(2)18(20(24)25)22-19(23)13(3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=CWTFEBGSHPWIRW-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271703 SCANS=538 50.109772 9233.660156 69.070717 10981.950195 71.528847 9804.780273 76.357849 10611.179688 81.070236 13568.530273 91.05497 11287.950195 92.551697 74263.460938 94.063087 16808.109375 109.028503 36474.460938 117.070061 66190.742188 121.329643 9941.330078 127.038803 16844.460938 140.068222 22669.880859 169.049072 10619.410156 200.424164 10713.769531 220.885681 9611.209961 231.569412 12118.629883 267.078766 120242.226562 306.696472 12325.549805 366.146881 1062801.375 END IONS BEGIN IONS TITLE=CCMSLIB00016271704 PEPMASS=361.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-valine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO3/c1-12(2)18(20(24)25)22-19(23)13(3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=CWTFEBGSHPWIRW-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271704 SCANS=539 55.055092 74254.101562 55.60062 4362.370117 57.05801 5628.160156 64.49469 3792.51001 69.424538 4037.439941 72.081482 1831483.875 77.039818 8060.009766 83.702591 4651.669922 92.549858 8428.620117 92.554573 4305.330078 99.57708 4811.859863 100.075218 5627.47998 103.054512 21376.400391 104.070877 47247.5 116.07032 5531.669922 117.070518 6578.799805 118.08638 1161236.125 121.044823 33323.339844 130.030167 4554.310059 133.045853 5417.029785 137.044662 4544.540039 153.069962 7088.209961 159.059738 21925.810547 165.07048 6058.97998 166.077789 12585.05957 171.05986 29376.359375 177.06955 62390.289062 178.077377 521968.1875 179.052689 7946.990234 179.085251 1236471.875 183.043579 8530.900391 183.048172 4736.240234 183.06015 215285.703125 184.068024 478717.9375 184.206161 4888.049805 195.080887 8699.419922 196.067612 6935.189941 197.057785 10517.599609 197.076202 239970.484375 197.095703 35485.859375 198.083618 12225.639648 199.042572 14705.44043 199.053284 45146.210938 199.060959 38556.179688 199.091507 6067324.0 199.122101 32366.259766 199.129791 43514.078125 199.140762 14090.419922 200.095245 19496.210938 207.091492 9448.44043 208.571259 5301.259766 222.731888 5497.879883 236.526047 4900.939941 246.202805 6143.52002 270.127869 16063.629883 298.159546 948398.125 314.06955 4414.209961 326.154663 65129.980469 330.150299 10946.450195 334.654266 5171.689941 344.164917 221670.078125 354.835602 4599.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016271705 PEPMASS=302.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_glycine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H16FNO3/c1-11(17(22)19-10-16(20)21)13-7-8-14(15(18)9-13)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21) INCHIAUX=GGJPXNNKVFGSGZ-UHFFFAOYSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2179 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271705 SCANS=540 51.39793 20251.220703 55.131691 23369.480469 67.508209 21367.169922 70.321747 22167.509766 72.117012 26033.169922 73.934341 23099.359375 76.039932 1671736.25 77.039711 38734.179688 92.547577 38418.601562 92.553848 128824.4375 103.054367 117777.289062 121.044678 187532.9375 127.018066 24137.509766 152.062073 53400.5 153.069427 85547.960938 159.059967 174496.09375 165.069061 62674.269531 166.077393 67472.671875 170.05191 38670.261719 171.060364 173226.953125 177.069641 450464.6875 178.077316 3798564.5 179.08519 6665419.0 180.084213 26530.890625 183.035797 34035.808594 183.06012 1261799.25 184.067978 2996063.5 195.079788 51728.691406 196.067886 92912.03125 197.076065 1394980.375 197.095764 240791.5625 198.083588 59193.019531 199.031937 38155.660156 199.042267 79356.578125 199.05336 236957.25 199.060913 226919.34375 199.0914 32612098.0 199.121933 136189.25 199.129898 234006.53125 199.163071 48127.878906 228.118317 341218.3125 265.394989 26715.869141 302.119995 50890.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016271706 PEPMASS=302.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_glycine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H16FNO3/c1-11(17(22)19-10-16(20)21)13-7-8-14(15(18)9-13)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21) INCHIAUX=GGJPXNNKVFGSGZ-UHFFFAOYSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:4198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271706 SCANS=541 57.070412 1196.609985 67.855431 1430.910034 69.070419 1560.23999 70.686272 1173.920044 76.039703 5685.379883 83.286133 1210.390015 91.05481 14165.879883 92.550056 4264.660156 92.555794 2292.919922 97.101707 2664.939941 105.069923 2271.149902 111.11676 1498.01001 117.070503 2208.199951 118.71286 1487.540039 148.449615 1480.449951 152.330078 1587.189941 160.999893 1325.300049 177.070709 1504.349976 178.077271 11140.759766 179.085312 19617.990234 181.099899 1638.72998 183.060257 4732.140137 184.068237 10024.94043 184.87941 1359.969971 191.344666 1386.98999 197.075989 4313.330078 199.091522 113987.34375 199.106461 2365.120117 210.126801 2074.469971 238.158951 2892.469971 238.252304 1432.290039 302.187775 4084.969971 302.283936 4016.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016271707 PEPMASS=319.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_glycine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H16FNO3/c1-11(17(22)19-10-16(20)21)13-7-8-14(15(18)9-13)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21) INCHIAUX=GGJPXNNKVFGSGZ-UHFFFAOYSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271707 SCANS=542 76.039902 3898887.5 77.035637 31051.359375 77.039917 67342.5 92.550873 90778.5625 103.054497 120876.890625 121.044693 218462.734375 133.044662 39749.558594 134.428772 22578.869141 134.457794 27957.880859 152.061554 28526.080078 153.069382 87863.3125 159.05983 143602.53125 163.053909 22499.369141 165.069336 31649.769531 166.077499 106205.023438 170.052872 43799.421875 171.059769 240990.25 176.061127 38310.230469 177.069672 427253.15625 178.077225 3790804.5 179.052917 55528.710938 179.085114 9132879.0 183.043671 33675.980469 183.060013 1422092.75 184.067856 3645868.75 195.080078 61110.640625 196.067825 77275.351562 197.076187 1689746.5 197.095581 294981.40625 198.08371 97910.25 199.019943 61788.941406 199.031647 57047.441406 199.041641 131626.34375 199.053116 369309.03125 199.060715 326644.875 199.091354 55272088.0 199.121689 259110.75 199.129822 428246.34375 199.14061 129127.546875 199.151382 68446.007812 199.172729 67537.710938 207.091171 52927.199219 228.117828 559064.875 229.881912 23679.050781 256.111877 63766.859375 284.107971 145912.046875 302.117859 2041945.625 302.145996 23160.560547 302.154755 23064.439453 332.942657 24402.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016271708 PEPMASS=374.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO5/c1-12(19(25)22-17(20(26)27)9-10-18(23)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-2/t12?,17-/m0/s1 INCHIAUX=SBNCYNTYBRYSAS-TYJDENFWSA-L PUBMED=flurbiprofen_aminoacid.mzML:scan:2065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271708 SCANS=543 56.050179 240296.03125 59.33569 141803.546875 59.49934 170754.75 66.949913 141598.65625 70.341476 149376.421875 84.044907 20827980.0 84.048813 324325.90625 84.050179 303267.03125 85.028847 267677.1875 86.338837 157881.671875 92.55368 829427.25 102.055237 11100348.0 102.060463 210785.953125 102.062271 309428.46875 103.054733 328511.625 107.831032 149084.890625 121.044739 734416.5 129.066345 209466.984375 130.049759 45737500.0 131.053192 343488.3125 148.06015 24896312.0 148.298645 191841.53125 153.069519 411780.0 159.059616 471331.03125 166.07811 334472.03125 171.059891 502553.53125 177.069687 2015149.0 178.077301 15044286.0 179.085175 27017644.0 180.08757 269545.71875 183.04805 139578.203125 183.060043 5139834.5 184.067963 11618045.0 195.08075 218885.3125 196.068802 216201.03125 197.076218 5523062.0 197.095322 817103.0625 198.084213 231594.96875 199.053436 859501.9375 199.0914 125100160.0 199.121048 691349.125 199.1297 891204.1875 199.173233 179119.78125 200.095078 1414766.875 207.092026 199741.1875 214.933197 199460.09375 224.388962 161374.609375 235.581802 185196.625 292.213745 188094.875 310.121765 356515.78125 328.133972 944459.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271709 PEPMASS=374.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO5/c1-12(19(25)22-17(20(26)27)9-10-18(23)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-2/t12?,17-/m0/s1 INCHIAUX=SBNCYNTYBRYSAS-TYJDENFWSA-L PUBMED=flurbiprofen_aminoacid.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271709 SCANS=544 56.050289 1282066.875 59.20274 463382.34375 60.707371 297451.46875 74.565826 375504.3125 77.03965 583671.0625 78.534782 389894.15625 84.034264 589876.6875 84.044907 74003096.0 85.028908 1116022.875 92.548401 855296.5 92.554703 1268328.25 94.726753 340930.125 102.05526 43541072.0 103.054443 1896876.125 121.045097 2595799.25 130.049789 169851488.0 130.065628 955397.8125 130.069504 920681.5 131.033997 517300.25 131.053238 712431.375 133.044632 693441.5625 148.060181 93915920.0 153.06897 915874.5 159.060394 1526259.375 165.069824 652977.5625 166.077759 955750.25 171.060699 2518946.5 177.069595 6550488.0 178.077362 53635492.0 179.052628 561398.25 179.08519 105839160.0 180.088074 480041.03125 183.043259 587406.5 183.060043 18607950.0 184.067963 41507420.0 195.080536 1100678.625 196.06781 633216.875 197.061295 378980.09375 197.076111 18922542.0 197.095551 2861316.0 198.08284 773886.625 199.019562 650526.0625 199.042542 1068489.5 199.052948 3520640.25 199.06076 2358584.75 199.091431 468178656.0 199.121918 3005160.25 199.129532 2924386.5 200.09462 3118539.0 207.093002 501868.71875 265.100891 615516.9375 310.123108 1080493.375 327.321716 437477.90625 328.134644 2751268.25 374.137878 877258.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016271710 PEPMASS=396.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO5/c1-12(19(25)22-17(20(26)27)9-10-18(23)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-2/t12?,17-/m0/s1 INCHIAUX=SBNCYNTYBRYSAS-TYJDENFWSA-L PUBMED=flurbiprofen_aminoacid.mzML:scan:2071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271710 SCANS=545 50.56118 5394.379883 50.96468 5330.140137 54.56636 5700.149902 65.414528 5751.569824 71.371849 6703.629883 90.676163 6800.069824 92.550087 60684.789062 92.55648 10135.169922 98.09671 9520.009766 107.270576 6552.240234 110.071068 25096.560547 114.266693 6962.609863 117.070053 40908.128906 124.036919 51202.03125 139.956589 8527.69043 152.031601 55495.789062 167.398102 7505.72998 170.041687 60681.96875 170.091614 14412.969727 179.084274 8962.660156 199.0914 18683.810547 267.077911 22679.419922 336.149445 10042.870117 350.111633 10294.860352 350.174622 9611.150391 378.109375 19986.609375 378.170013 7594.850098 379.112366 11998.339844 396.120483 1458908.125 END IONS BEGIN IONS TITLE=CCMSLIB00016271711 PEPMASS=391.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO5/c1-12(19(25)22-17(20(26)27)9-10-18(23)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-2/t12?,17-/m0/s1 INCHIAUX=SBNCYNTYBRYSAS-TYJDENFWSA-L PUBMED=flurbiprofen_aminoacid.mzML:scan:2068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271711 SCANS=546 56.05027 15981.240234 56.508671 1571.75 60.23114 1927.689941 63.502529 2048.080078 66.716629 1739.910034 74.060677 29608.439453 74.097031 2949.860107 75.718483 2277.800049 77.039803 3216.870117 84.044907 315337.40625 85.029007 4906.759766 86.060623 17664.199219 87.063766 3502.889893 88.040031 3367.97998 91.054848 2600.459961 92.554024 8212.330078 97.268044 1904.910034 101.060112 5327.75 102.05526 270256.9375 102.128021 8405.759766 103.054451 5911.609863 104.071251 2799.889893 114.054901 3163.75 116.070587 5803.620117 120.058777 1365.900024 120.065536 101764.742188 120.074272 4639.169922 121.04496 10697.389648 128.070602 7678.529785 130.029892 5360.97998 130.049774 933723.0625 130.081894 2299.050049 132.080627 5063.970215 133.083939 3173.360107 134.044388 8017.970215 146.080978 13513.790039 147.085114 4769.080078 148.060165 523366.3125 148.084686 2767.189941 149.023041 34991.089844 153.069199 4208.220215 159.060196 5929.660156 159.091431 6930.720215 160.094681 5820.109863 162.209137 2435.080078 164.091858 4531.060059 165.034607 2194.679932 165.094299 2514.820068 166.077103 3325.360107 171.060257 8643.530273 171.075974 2660.48999 177.06958 24571.160156 178.077332 199199.609375 178.100464 3233.290039 179.085175 465524.40625 180.088287 24250.119141 183.048141 1253.079956 183.060165 69453.65625 183.07341 1952.75 184.067871 184301.171875 185.071152 16302.379883 186.073837 8186.680176 195.080444 2854.139893 197.061188 1533.619995 197.07608 93377.578125 197.095581 14935.419922 198.081177 7266.52002 199.042465 4562.109863 199.053207 18999.599609 199.060822 15220.120117 199.091415 2462775.25 199.121979 12574.349609 199.129807 16803.519531 200.075729 3605.330078 200.094727 133155.09375 200.114014 3052.669922 201.098206 7513.0 204.084839 3046.209961 229.121078 3715.850098 231.112366 16913.5 232.115982 27029.410156 244.111557 3939.97998 245.116516 9169.320312 260.108917 2494.530029 300.138489 15789.379883 310.123047 7822.379883 313.14093 5850.310059 328.133789 65995.609375 341.133209 2803.179932 346.14325 23126.539062 355.151703 5148.390137 356.126587 11839.660156 373.162903 45788.371094 374.138123 50962.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016271712 PEPMASS=391.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO5/c1-12(19(25)22-17(20(26)27)9-10-18(23)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-2/t12?,17-/m0/s1 INCHIAUX=SBNCYNTYBRYSAS-TYJDENFWSA-L PUBMED=flurbiprofen_aminoacid.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271712 SCANS=547 51.02216 3700.909912 51.02441 3222.280029 56.050209 23406.429688 77.039833 7912.939941 77.791763 3223.100098 84.034653 6319.259766 84.044907 1084961.625 84.055199 7078.109863 85.028839 19123.289062 86.096809 4805.140137 88.039993 3986.01001 90.055511 5266.75 92.549057 17050.75 92.555229 6791.890137 102.041283 5461.040039 102.055237 719934.8125 102.463028 3644.959961 103.054283 25850.740234 119.548637 3507.610107 121.04483 42379.179688 130.029633 23096.019531 130.049789 3563958.75 131.033768 12466.080078 131.052322 4049.639893 131.068924 5819.720215 132.080551 15558.179688 133.044891 7164.609863 133.084091 12043.530273 134.044205 7296.359863 148.035446 14282.099609 148.041428 10855.200195 148.060135 2060535.5 148.084564 12714.839844 149.022736 31770.369141 153.069717 18004.460938 159.060074 21745.009766 159.09111 17399.800781 160.095001 15712.660156 165.069717 10355.169922 166.077515 16143.929688 170.052078 6240.689941 171.060287 38843.878906 176.062714 5879.700195 177.06958 82723.007812 178.077332 694726.4375 179.08519 1572258.875 180.088257 4057.449951 183.043518 5927.009766 183.06012 247389.78125 184.067932 628919.625 185.070694 25882.939453 186.07373 16301.419922 195.080887 9579.160156 196.068298 8874.530273 197.076263 298360.3125 197.095764 54728.730469 198.083572 13934.870117 199.010895 6235.540039 199.031616 9658.480469 199.041672 18013.630859 199.053284 61650.941406 199.060867 53789.46875 199.091431 8145226.0 199.122086 37702.128906 199.129929 62443.621094 199.140549 20068.429688 199.151749 8396.150391 199.161499 7378.560059 200.095108 36816.269531 201.683807 4188.350098 203.081131 7375.700195 204.084381 8855.799805 207.091354 10927.620117 229.120041 11347.209961 231.112259 45655.53125 232.115692 87107.617188 235.93457 4143.0 237.106781 4873.569824 259.106903 6632.100098 260.111115 11577.55957 265.102966 5607.100098 285.108887 9693.049805 310.122314 12700.80957 328.133423 171538.5625 328.194458 4749.359863 356.128357 52849.691406 374.090973 7325.200195 374.139038 191608.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016271713 PEPMASS=359.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C[C@H](N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H19FN2O4/c1-11(18(24)22-17(23)10-16(21)19(25)26)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10,21H2,1H3,(H,25,26)(H,22,23,24)/t11?,16-/m0/s1 INCHIAUX=KCOBVGSTEFFWMX-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271713 SCANS=548 58.800652 33217.480469 70.029411 328991.625 74.024323 606490.5 74.430847 25293.529297 77.035843 45335.910156 77.039963 102155.4375 87.055794 3512938.0 88.039787 3991364.0 92.547203 66924.84375 92.553596 199575.25 98.023903 220579.5 99.007973 360291.84375 103.054581 158606.390625 108.436951 26404.519531 116.03437 904548.3125 121.044838 254852.0 133.060654 6190789.0 152.061646 75730.320312 153.069748 82385.726562 156.93219 28607.0 159.059891 151258.46875 163.054367 34437.199219 165.069901 75101.398438 166.07753 107169.679688 170.051788 49110.519531 171.060104 207974.109375 176.062149 60103.46875 177.069626 605772.25 178.064835 55812.878906 178.077316 4919709.5 179.052948 73258.65625 179.085205 9922564.0 183.06012 1666125.0 183.076752 55395.269531 184.067963 4146604.0 195.080399 82328.398438 196.06813 82766.90625 197.075943 1791749.875 197.095779 345981.4375 198.083435 81132.09375 199.019333 76642.898438 199.031723 63382.949219 199.041885 135630.921875 199.053314 475464.125 199.060898 416957.84375 199.091431 60771848.0 199.122086 277297.3125 199.129944 435893.875 199.140701 161288.859375 199.151398 73534.703125 200.096161 29925.359375 205.074738 40218.738281 207.092041 81463.773438 211.078796 36176.328125 225.106308 44368.988281 226.102448 397559.34375 244.112869 1581817.125 254.069839 60076.78125 254.096954 2212732.5 254.124802 54074.710938 255.080811 41168.011719 257.308868 31720.529297 300.102081 482157.53125 313.133759 51521.710938 314.081116 56504.160156 314.118042 1174407.375 342.112946 3107828.25 342.145264 54835.5 342.15625 72408.570312 364.518127 32809.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016271714 PEPMASS=381.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C[C@H](N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H19FN2O4/c1-11(18(24)22-17(23)10-16(21)19(25)26)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10,21H2,1H3,(H,25,26)(H,22,23,24)/t11?,16-/m0/s1 INCHIAUX=KCOBVGSTEFFWMX-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271714 SCANS=549 52.728439 2002.530029 55.492142 1665.910034 56.496681 1928.910034 59.597229 2432.570068 75.452103 1917.02002 82.623558 2229.399902 86.097008 4198.509766 91.054733 3644.48999 92.552467 5602.439941 109.037247 9210.389648 110.021423 2912.77002 117.069817 5303.189941 126.500504 2608.840088 135.067871 3166.449951 136.075333 10674.540039 137.031815 8685.730469 138.015594 16688.769531 138.065796 3915.040039 155.04245 144836.75 158.117691 7740.870117 162.054474 3266.02002 196.096786 3110.969971 196.894684 2545.189941 199.090775 4542.27002 200.092865 2646.719971 208.096283 24708.519531 237.412338 2568.540039 250.12941 2493.439941 266.096649 3436.300049 267.078491 8998.870117 292.110046 31180.789062 297.865387 2556.47998 344.986206 2421.47998 360.811615 2557.610107 364.094696 138620.625 364.14151 3521.48999 381.121185 362046.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016271715 PEPMASS=401.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-arginine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=N)NCCC[C@H](N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FN4O3/c1-13(19(27)26-21(24)25-11-5-8-18(23)20(28)29)15-9-10-16(17(22)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11,23H2,1H3,(H,28,29)(H3,24,25,26,27)/t13?,18-/m0/s1 INCHIAUX=JPIFDGLWXZVSNH-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271715 SCANS=550 60.053711 722947.6875 60.056412 7096046.0 61.52153 512601.84375 61.726799 543335.25 67.949783 586506.3125 69.181503 491069.28125 70.065826 71032008.0 70.069397 1085269.5 70.071373 1055913.375 71.049782 5157951.0 72.081482 7728693.0 74.024384 878416.375 76.208618 542687.625 88.076134 1495561.75 92.551819 1612445.125 95.060738 5279190.0 97.076553 4493897.0 98.060364 872841.25 100.297546 756320.1875 103.054192 920444.1875 103.971611 660732.75 112.08712 38616028.0 113.071136 11698625.0 114.055023 691832.5 114.102699 7202979.0 115.086769 31747822.0 115.093422 383918.9375 116.07074 46673484.0 121.044907 1879938.625 130.097366 14819286.0 133.096924 1018689.25 141.065308 1529249.75 157.108109 4691596.5 158.092194 85206312.0 159.06192 1071867.25 159.076202 3790442.25 159.087479 595299.75 171.060349 967083.5625 175.102921 802482.0625 175.118729 43425304.0 175.134125 1430576.25 177.069687 2430263.25 178.077301 24320698.0 179.08519 71773992.0 183.060028 10882961.0 184.068085 26437218.0 197.076233 13178125.0 197.095612 2386559.75 199.053467 3016641.0 199.091461 406698912.0 199.122238 2142998.0 199.129547 2423469.5 226.100922 649021.625 244.11264 14307278.0 254.094116 734151.6875 295.161377 828985.1875 296.143921 4055043.5 297.175323 1235215.375 298.159027 5675354.0 314.157349 903517.3125 322.171875 689440.375 323.154938 3669704.25 338.165619 6311747.5 340.181458 1664397.875 341.165497 30582286.0 342.149353 84073736.0 357.206207 859544.5625 359.175842 1796423.125 366.158783 882000.1875 367.143372 1045161.5 383.188141 5806767.5 384.170929 72445320.0 401.197632 352939584.0 401.305389 1906447.125 END IONS BEGIN IONS TITLE=CCMSLIB00016271716 PEPMASS=332.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-serine (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO4/c1-11(17(22)20-16(10-21)18(23)24)13-7-8-14(15(19)9-13)12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)(H,23,24)/t11?,16-/m0/s1 INCHIAUX=RUYCHQAKRCYJQU-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271716 SCANS=551 51.024189 130908.15625 52.5658 118721.601562 60.045189 13837775.0 60.0476 221890.671875 62.51564 135422.453125 70.029419 450623.5 75.289421 137024.546875 77.039726 273945.5 86.915001 149523.234375 88.03978 16253562.0 92.55162 306378.71875 103.054489 952251.0 106.05011 57362940.0 106.064743 328595.65625 115.054161 148341.984375 121.044807 1285354.25 133.044739 201280.015625 137.474731 138421.6875 152.0616 188052.828125 153.069641 594238.75 159.059616 756224.0625 165.069382 253619.390625 166.077423 691943.8125 170.052689 335061.40625 171.060196 1348055.5 176.061569 182307.015625 177.069748 3782411.5 178.077332 30450006.0 179.08519 54563384.0 183.047836 265547.0 183.060028 9621796.0 183.076782 172735.3125 184.067978 23571600.0 193.637726 135098.0625 195.080429 592639.4375 196.067703 598433.5625 197.076096 10736183.0 197.095581 1596705.0 198.083969 513445.84375 199.042526 604165.5 199.052887 2078986.5 199.060577 1259424.875 199.091431 282891168.0 199.121567 1716541.625 199.129608 1924094.625 199.14064 782220.125 199.162399 349086.8125 202.54718 149275.8125 203.084351 219448.078125 205.075287 221098.5 207.092087 300202.84375 207.934311 153013.859375 213.106293 982435.3125 223.092331 233177.171875 240.11734 986849.9375 241.100967 418342.9375 268.111725 210121.15625 286.123505 2339834.0 314.081085 277874.625 314.117767 5296705.5 315.102814 420626.0625 332.128632 1094315.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271717 PEPMASS=332.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-serine (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO4/c1-11(17(22)20-16(10-21)18(23)24)13-7-8-14(15(19)9-13)12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)(H,23,24)/t11?,16-/m0/s1 INCHIAUX=RUYCHQAKRCYJQU-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271717 SCANS=552 50.434181 43552.609375 50.712589 41668.691406 50.880169 43422.960938 51.504501 61459.480469 60.045189 2416109.5 60.048321 86982.90625 70.029297 64005.289062 74.154411 54724.570312 77.023712 62166.171875 88.039772 2745827.0 92.552628 249741.0 103.054573 199619.609375 106.044533 130994.90625 106.05011 8935347.0 111.717934 57163.808594 114.846451 63402.761719 121.044678 302898.5 124.933838 52790.339844 124.943588 79007.539062 125.546959 56643.21875 127.791153 55224.679688 130.208389 65951.90625 147.61528 67024.039062 151.055313 73298.53125 153.069916 101475.960938 159.060394 195138.171875 165.06897 73965.828125 166.077667 139908.265625 171.060349 389900.4375 176.062134 88253.6875 177.069489 818335.8125 178.065079 67169.226562 178.077332 6338872.5 179.085175 12241888.0 183.043259 81290.867188 183.06012 2366008.5 184.067917 5298628.0 195.080811 97469.710938 197.076111 2416354.75 197.095779 359484.25 198.083282 102102.890625 199.042328 133456.6875 199.053558 442413.46875 199.060928 437988.375 199.091415 58222720.0 199.122086 241452.390625 199.129929 380630.125 199.140991 134950.25 207.090775 77577.882812 213.108185 106808.023438 219.982437 57384.78125 240.118057 151189.953125 241.100327 68077.84375 286.123505 354578.8125 314.118378 856815.5 315.100159 116705.226562 332.128052 209113.203125 348.006989 58880.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016271718 PEPMASS=354.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-serine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO4/c1-11(17(22)20-16(10-21)18(23)24)13-7-8-14(15(19)9-13)12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)(H,23,24)/t11?,16-/m0/s1 INCHIAUX=RUYCHQAKRCYJQU-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271718 SCANS=553 50.660961 3636.550049 58.984669 3842.159912 59.175861 4057.73999 69.0345 5141.560059 70.153229 3926.850098 76.128799 4899.549805 80.21183 4394.459961 83.45192 5263.879883 91.572807 4982.189941 92.551987 9942.870117 117.069679 11303.0 128.031647 89102.367188 146.934097 5084.209961 205.40715 5361.549805 211.061584 5656.47998 283.303223 5612.799805 313.796387 6315.700195 336.099487 86060.257812 354.110382 682991.75 354.40976 39037.109375 372.919403 5384.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016271719 PEPMASS=349.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-serine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO4/c1-11(17(22)20-16(10-21)18(23)24)13-7-8-14(15(19)9-13)12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)(H,23,24)/t11?,16-/m0/s1 INCHIAUX=RUYCHQAKRCYJQU-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271719 SCANS=554 50.888531 2781.939941 60.04517 193115.984375 60.048351 5499.700195 70.029343 3722.23999 77.039551 5136.540039 88.035553 4806.759766 88.039757 268883.625 92.500427 3159.459961 92.553146 7694.970215 103.054657 10023.19043 106.050079 1122127.75 115.054329 3378.669922 118.065552 5964.930176 118.13092 3582.25 121.044792 19524.880859 130.065063 18463.529297 132.080765 27754.720703 133.04512 4108.169922 142.065079 4556.060059 144.080658 5903.720215 144.101807 4091.199951 145.174728 3336.649902 146.059937 13669.990234 152.572952 3790.840088 153.069534 7362.560059 158.083298 5847.959961 158.11763 12524.330078 159.059723 15259.370117 159.091263 19382.009766 165.068695 3640.669922 166.077499 10047.160156 171.060059 19118.75 177.069962 44026.539062 178.064941 3679.860107 178.077271 330094.0 179.085144 815717.3125 182.915955 3455.610107 183.060074 129753.421875 183.076813 4251.100098 184.067963 318562.1875 184.092102 4960.620117 185.070724 47208.289062 188.070618 20270.320312 195.080032 6633.649902 196.067932 5638.509766 197.076172 167319.234375 197.095566 27280.0 198.083389 7327.790039 199.020172 6169.629883 199.042694 10144.639648 199.053085 37131.660156 199.060852 30556.130859 199.091385 4587209.5 199.122086 20960.289062 199.12973 30351.080078 199.141052 11396.650391 199.173172 4553.169922 200.095413 7256.240234 203.081955 8704.009766 207.091904 4176.959961 213.105408 14904.80957 223.091644 4993.580078 229.060944 3629.459961 230.079025 7280.240234 231.080673 23568.429688 231.112122 42325.320312 240.117447 16086.459961 241.100845 8064.620117 252.822556 4163.850098 257.092682 4447.069824 268.112427 7363.47998 271.373352 3625.110107 286.12323 90601.398438 314.081085 7269.649902 314.117767 138319.546875 315.10199 14502.120117 332.128326 195890.0625 349.108246 67402.976562 372.706757 3688.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016271720 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=acetaminophen (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=Acetominophen_carnitine.mzML:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271720 SCANS=555 65.039322 5049937.0 76.214111 343022.6875 80.049873 417460.1875 82.065742 4430883.5 83.675468 359662.875 92.044273 667088.375 92.050034 12903648.0 92.554359 708631.4375 93.034019 12350982.0 93.040131 512197.75 93.057968 780148.5625 109.052528 1509198.5 110.035843 606857.75 110.040283 914273.875 110.044853 3348909.75 110.047897 3068820.0 110.060387 438919712.0 110.07634 2723493.5 110.080704 1281172.25 110.089523 692599.75 111.038406 501721.96875 111.044357 26704066.0 121.039711 1260344.125 134.051971 219598.28125 134.060043 12998033.0 141.967773 363573.21875 152.030762 638890.25 152.045197 2946844.0 152.050476 2486865.5 152.070557 420090592.0 152.096558 2712063.0 164.486847 343748.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016271721 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Acetominophen_carnitine.mzML:scan:165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271721 SCANS=556 57.03437 485250.40625 58.063301 54231.300781 58.06633 530485.75 59.0737 308102.625 60.08165 10161666.0 60.084 159189.3125 61.029331 67803.0625 66.441597 29812.470703 85.029022 9142282.0 86.732857 37803.28125 92.550407 70902.09375 92.55529 37376.890625 102.091766 9514902.0 103.02504 206487.71875 103.028183 133324.984375 103.039383 30807880.0 103.053467 238183.84375 103.057579 91291.632812 108.224167 33321.910156 121.049713 149512.453125 132.583542 76132.140625 145.06514 44697.25 146.072403 68200.382812 161.115341 80044.710938 161.128799 80483.046875 162.045151 57484.550781 162.05954 115273.546875 162.083908 673047.875 162.089859 506994.53125 162.112396 115945848.0 162.122742 2118237.0 162.134186 760017.0625 162.140335 801416.0 162.148636 341192.21875 162.156601 148573.765625 162.172577 110027.640625 163.104767 68477.421875 163.118561 71209.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016271722 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=7-hydroxycoumarine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1ccc2C=CC(=O)Oc2c1 INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271722 SCANS=557 64.818901 1606.01001 91.04937 2452.439941 91.054817 36167.238281 92.552422 12107.580078 107.049538 109961.75 119.049423 74667.726562 135.044189 7809.620117 137.217209 1830.829956 143.041595 4411.299805 163.03891 667599.8125 163.084824 3011.659912 163.123367 1923.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016271723 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=7-hydroxycoumarine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1ccc2C=CC(=O)Oc2c1 INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271723 SCANS=558 50.01635 1645.439941 51.023979 2970.179932 53.039619 2683.439941 54.391281 1668.089966 57.07077 2953.149902 63.024021 4361.180176 65.039413 10654.19043 68.997963 6477.029785 69.891632 1901.069946 77.03936 3159.969971 79.054947 14697.620117 84.910927 1987.650024 85.029167 2637.02002 86.769073 1973.25 89.039574 1806.959961 89.060287 3530.399902 91.054871 316123.03125 92.549278 3656.449951 95.049812 25076.779297 105.045143 4386.149902 107.049583 912745.875 107.06897 3161.02002 119.049461 601729.625 135.044083 77412.53125 135.054626 3257.909912 143.041626 5967.700195 162.994827 5505.560059 163.002335 11035.379883 163.010376 31824.380859 163.01619 21223.830078 163.039001 4746039.0 163.061371 29138.970703 163.067215 32050.589844 163.075439 11996.179688 163.084595 9808.730469 163.098511 4488.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016271724 PEPMASS=179.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-(1-piperazino)phenol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1cccc(c1)N2CCNCC2 INCHI=InChI=1S/C10H14N2O/c13-10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11,13H,4-7H2 INCHIAUX=AYGYICRITMSJOC-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271724 SCANS=559 58.066002 1612.949951 59.707272 1050.52002 70.065933 1812.390015 72.04538 1166.319946 73.048157 1067.699951 76.039871 1318.959961 83.061096 1625.859985 86.060722 2939.689941 86.097382 2318.169922 91.054962 3695.449951 92.549843 2104.090088 92.842613 1177.01001 94.041687 1232.930054 99.092201 4453.879883 100.076149 3050.52002 107.049553 2399.02002 108.0448 1665.380005 108.0812 3564.969971 108.494591 1477.180054 111.092079 5767.930176 118.065582 1607.459961 119.073624 1712.359985 119.485474 1169.959961 122.060547 5354.470215 123.091812 1729.560059 129.102493 1486.609985 133.052231 1529.670044 134.060165 29504.150391 135.068253 1410.280029 135.083908 1436.670044 136.075806 231560.125 136.098206 2163.949951 137.080002 1475.780029 142.133392 2889.100098 143.117828 1477.670044 145.06929 1190.390015 148.075806 1705.76001 149.099945 4162.899902 149.141846 1402.640015 149.601288 1812.52002 156.149689 2512.899902 156.623642 1432.060059 158.238052 1458.310059 162.091187 13630.099609 170.129227 1995.439941 170.164841 11543.790039 177.102493 18009.179688 178.636597 3929.899902 179.085495 5063.5 179.11795 639007.75 179.143021 2134.800049 179.150848 4437.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016271725 PEPMASS=179.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-(1-piperazino)phenol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1cccc(c1)N2CCNCC2 INCHI=InChI=1S/C10H14N2O/c13-10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11,13H,4-7H2 INCHIAUX=AYGYICRITMSJOC-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271725 SCANS=560 54.586498 1391.280029 58.475151 1585.52002 61.674351 1600.109985 70.065804 3738.810059 76.45089 1779.329956 77.268471 1800.390015 78.363922 1672.23999 79.618973 1676.199951 81.034172 2188.580078 86.097153 2319.439941 91.054893 8469.75 92.548103 3143.219971 92.554573 6311.689941 94.041962 2597.419922 101.071762 1826.329956 102.500633 1702.890015 104.476631 1642.660034 106.870682 1865.959961 107.049393 3465.639893 108.044792 2901.879883 108.08136 4757.709961 119.073242 2055.620117 120.770813 2034.130005 122.060364 11879.959961 133.05246 3499.060059 134.060089 48403.378906 134.096451 1938.119995 135.068512 2147.51001 136.075775 422118.6875 148.075714 4009.409912 149.141357 1866.790039 150.07872 2337.110107 162.091263 23968.060547 166.053146 2231.620117 170.863449 1862.900024 177.102402 33223.320312 179.056503 3343.449951 179.085388 8178.560059 179.117905 1142375.75 179.14389 5656.220215 179.150742 8937.120117 180.839142 1741.319946 END IONS BEGIN IONS TITLE=CCMSLIB00016271726 PEPMASS=169.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OCCOCCOCCCl INCHI=InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2 INCHIAUX=KECMLGZOQMJIBM-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271726 SCANS=561 61.392799 13678.900391 62.993591 54570.050781 63.0005 8596419.0 63.00732 54193.351562 63.861889 13908.330078 70.473991 13780.209961 79.406487 17469.130859 85.941994 14481.419922 89.060349 2252999.5 92.549538 17711.519531 92.554283 25546.070312 104.026413 30123.099609 107.02626 3363575.0 107.070702 61008.800781 124.039864 29118.050781 125.036507 142315.828125 135.034683 15366.290039 148.052994 19168.509766 151.052032 210075.0625 169.062958 146034.453125 185.445358 13973.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016271727 PEPMASS=191.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OCCOCCOCCCl INCHI=InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2 INCHIAUX=KECMLGZOQMJIBM-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271727 SCANS=562 51.754219 2259.659912 56.72184 2001.369995 86.096916 2768.659912 89.268051 2152.620117 92.550926 5515.890137 121.076408 4595.970215 122.084061 7328.930176 130.882828 2479.159912 132.021362 50430.53125 155.068008 7123.25 174.067093 3372.179932 191.008209 9549.879883 191.044556 1562141.625 191.080856 11463.530273 191.117813 45504.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016271728 PEPMASS=186.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OCCOCCOCCCl INCHI=InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2 INCHIAUX=KECMLGZOQMJIBM-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271728 SCANS=563 55.506889 52987.820312 55.779739 51987.511719 63.0005 10396037.0 89.055946 168670.625 89.060349 11978072.0 89.071709 84613.171875 92.550087 96858.867188 92.554863 64847.179688 101.8218 56483.410156 107.020866 417444.15625 107.026253 20226438.0 107.041351 139130.359375 107.07074 333959.34375 125.036583 1228904.0 139.646423 59901.101562 151.052109 5342562.0 151.073257 92839.671875 169.033218 162362.203125 169.062622 22971126.0 186.089188 234732.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016271729 PEPMASS=152.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-ethyl-2-pyridineethanol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(CCO)nc1 INCHI=InChI=1S/C9H13NO/c1-2-8-3-4-9(5-6-11)10-7-8/h3-4,7,11H,2,5-6H2,1H3 INCHIAUX=OUJMXIPHUCDRAS-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271729 SCANS=564 79.055092 28011.429688 91.05455 9756.259766 92.550987 19129.880859 95.049728 8186.959961 95.363892 6281.680176 102.044296 7124.569824 104.050018 17526.619141 106.065613 117846.3125 106.072144 10201.889648 118.065857 33415.339844 119.073273 1318815.75 121.088516 63525.308594 124.075958 61231.828125 134.063354 15165.379883 134.069427 23585.929688 134.075333 79335.726562 134.079559 57183.660156 134.096573 11293970.0 134.113358 65700.960938 134.117706 84958.21875 134.123795 26348.050781 134.129822 12083.30957 134.141968 10682.830078 152.059525 10460.009766 152.07428 27908.929688 152.081406 78229.8125 152.086548 53361.460938 152.107071 10751763.0 152.127365 68218.429688 152.132645 80034.296875 152.14003 23139.619141 152.147476 9185.740234 152.154251 20345.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016271730 PEPMASS=152.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-ethyl-2-pyridineethanol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(CCO)nc1 INCHI=InChI=1S/C9H13NO/c1-2-8-3-4-9(5-6-11)10-7-8/h3-4,7,11H,2,5-6H2,1H3 INCHIAUX=OUJMXIPHUCDRAS-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271730 SCANS=565 54.03516 6930.140137 57.770069 5326.149902 65.039719 6333.959961 69.016541 5381.209961 75.125717 6328.629883 77.039368 9537.269531 79.05497 27856.150391 91.05513 15282.230469 92.049889 9549.80957 92.550179 15118.099609 92.555077 11302.330078 95.049606 11180.830078 96.045097 7062.379883 97.216339 6282.009766 104.050079 22743.910156 105.057838 9177.870117 106.065498 165042.65625 118.065613 27718.810547 119.073242 1844934.5 121.0886 88097.59375 122.059349 9832.339844 124.075821 76048.726562 132.080536 12286.730469 133.088684 10440.5 134.051788 12495.120117 134.06337 15501.120117 134.068954 31965.009766 134.075455 101681.71875 134.079651 94684.601562 134.096542 15075026.0 134.11348 78440.390625 134.117798 119216.65625 134.123627 42270.101562 134.1297 18182.580078 134.135605 17624.619141 152.066757 15964.870117 152.073822 31671.490234 152.081528 100207.28125 152.08667 92567.703125 152.10704 14357289.0 152.127472 75924.921875 152.132736 105554.351562 152.140015 38835.53125 152.146973 17127.109375 152.154465 21726.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016271731 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-buten-1-ol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC=CCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24O3/c1-5-6-11-20-17(19)13(4)14-7-9-15(10-8-14)16(18)12(2)3/h5-10,12-13,16,18H,11H2,1-4H3 INCHIAUX=KUZWPIMHBYVOFK-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271731 SCANS=566 52.462189 1169.680054 55.055111 8429.44043 56.855671 1116.77002 73.06559 8143.169922 78.586372 1364.819946 81.070267 2971.340088 91.054916 20101.939453 91.076012 3941.909912 92.551231 1747.47998 99.159607 1469.02002 105.070198 5348.47998 115.054527 4887.549805 117.070198 90706.039062 128.062546 2298.209961 129.069992 4275.839844 130.077942 2559.439941 131.085754 18417.839844 132.763504 1619.890015 144.093567 3086.26001 149.023499 12278.389648 150.100555 1603.76001 159.089828 4643.569824 159.116867 647160.1875 199.504822 1407.98999 245.153564 45428.828125 245.178619 2433.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016271732 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-pentanol (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-5-6-7-12-21-18(20)14(4)15-8-10-16(11-9-15)17(19)13(2)3/h8-11,13-14,17,19H,5-7,12H2,1-4H3 INCHIAUX=OWOUBCHXJLCRDQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271732 SCANS=567 51.585331 1333.709961 55.018829 16755.369141 55.055199 12081.019531 57.034222 1457.670044 57.07085 10021.389648 67.055054 16296.519531 69.070633 18730.5 71.04966 2925.689941 71.086189 2383.179932 76.909027 1423.589966 77.26899 1651.439941 79.054939 18091.880859 81.034142 3887.97998 81.070587 28811.119141 83.049911 8754.740234 83.086243 14366.740234 85.028976 3114.689941 85.06546 2592.790039 85.101852 39699.800781 91.054741 17620.259766 92.55011 10325.929688 92.556297 3283.449951 93.070488 26750.580078 95.049667 33825.0 95.086037 27777.849609 97.028809 2743.25 97.065109 7049.350098 97.101791 7630.009766 99.04438 7326.859863 99.080757 3574.800049 102.172043 1929.959961 105.070343 19675.140625 107.04966 10252.80957 107.085983 33542.839844 109.04985 1821.47998 109.065018 7178.149902 109.101608 21370.710938 111.044357 10816.839844 111.080917 8298.509766 113.059647 2331.330078 113.096481 68972.578125 113.103218 1182.800049 113.104553 2073.550049 114.091568 1857.550049 117.070343 9143.55957 119.085701 21539.359375 121.065262 8421.790039 121.10144 24313.759766 123.080833 10770.19043 123.11692 8719.0 125.059883 2861.850098 125.096313 12455.259766 129.069885 3817.580078 131.085754 18847.890625 133.101227 26403.539062 135.080811 7692.330078 135.116943 22514.189453 137.096207 9093.139648 139.07515 2063.030029 139.111664 11337.549805 140.106888 3221.01001 141.090668 2026.089966 141.127365 2171.620117 145.101196 21858.730469 147.080414 16788.359375 147.117142 9699.69043 149.023407 42467.308594 149.096191 25453.039062 149.132385 7837.02002 151.111862 12419.490234 152.143631 2792.840088 153.091125 6654.410156 153.127655 7645.0 155.106537 16009.360352 157.101151 2044.26001 159.080078 1950.949951 159.11676 15485.179688 161.058777 2356.669922 161.096054 4479.939941 161.132751 4749.589844 163.11171 85285.210938 163.12265 1655.77002 163.148666 3250.48999 165.090836 7219.47998 165.12735 56576.839844 167.106964 7723.620117 167.143097 3743.679932 169.1008 3681.48999 169.122284 22457.539062 170.117554 18531.650391 170.153641 1614.680054 171.117096 2677.409912 173.095993 2937.48999 173.132416 5061.669922 175.14827 2363.969971 177.127121 13732.980469 179.106827 4143.350098 179.143021 7666.149902 180.138046 5326.709961 181.122223 29108.939453 183.117218 3397.149902 183.136902 1814.47998 187.112091 6021.549805 189.111618 3256.129883 189.128265 1986.660034 191.105682 2531.97998 191.143188 12147.269531 193.122223 6573.490234 195.137604 4621.310059 197.1548 1536.930054 198.14888 19895.359375 201.127151 2729.070068 205.122467 10252.860352 207.13826 2320.280029 207.174316 6251.439941 215.179062 4605.910156 219.065506 2990.919922 219.137161 2323.850098 219.21022 3308.949951 223.13266 40599.609375 229.195358 15555.709961 233.189911 3332.540039 237.149063 2723.919922 237.22052 2737.360107 239.179535 3347.669922 247.205475 132959.3125 257.189697 16552.689453 265.216187 30985.599609 274.215729 2735.909912 275.20047 140578.640625 292.226532 15814.660156 293.210876 217223.4375 306.425629 1820.699951 310.064453 1924.01001 310.236908 6610.740234 310.292206 3438.189941 310.792725 2325.610107 311.033752 1896.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016271733 PEPMASS=382.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,9-nonanediol (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCCCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H36O4/c1-17(2)21(24)20-13-11-19(12-14-20)18(3)22(25)26-16-10-8-6-4-5-7-9-15-23/h11-14,17-18,21,23-24H,4-10,15-16H2,1-3H3 INCHIAUX=KXDXOSPRPKZBIX-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2972 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271733 SCANS=568 55.055149 641450.875 57.070702 336903.25 59.04974 75199.40625 64.068123 59941.890625 67.055054 126125.117188 68.592697 61621.089844 69.066856 129544.90625 69.070717 3106842.0 69.073799 58039.730469 71.27845 56483.039062 72.026817 52980.199219 81.070549 199311.0625 83.081467 124633.617188 83.086212 1624007.875 91.054741 573961.25 92.551064 278978.09375 92.55632 59269.890625 98.182907 63716.160156 105.070473 692890.4375 107.049721 321208.4375 107.32103 67114.65625 115.054611 232313.71875 117.070229 9887591.0 119.08593 376935.03125 123.117241 118212.242188 125.13279 720617.75 126.542747 68485.0 128.0625 110358.023438 129.069901 757699.0625 130.077835 138483.671875 131.085678 1594707.5 135.080399 139815.609375 143.085587 145120.453125 143.143097 741830.25 144.093292 269427.40625 144.525406 77387.703125 145.101273 81787.367188 147.080521 4349611.5 151.074905 149534.515625 157.10112 151820.5 159.059158 80641.367188 159.081406 221763.515625 159.08963 605687.8125 159.095016 517482.53125 159.116913 90206616.0 159.138077 425013.34375 159.144455 664519.1875 159.167969 106479.859375 161.132477 2476454.5 163.075256 1636231.875 163.088898 88977.921875 171.116974 102602.460938 177.091095 257482.78125 187.111847 1870216.0 205.122421 4547074.5 207.138382 201210.640625 272.514832 65930.65625 283.241516 240595.046875 301.252808 215567.125 329.24762 167254.65625 347.258148 1159083.375 END IONS BEGIN IONS TITLE=CCMSLIB00016271734 PEPMASS=315.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylpyrimidin-5-ol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ncc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cn1 INCHI=InChI=1S/C18H22N2O3/c1-11(2)17(21)15-7-5-14(6-8-15)12(3)18(22)23-16-9-19-13(4)20-10-16/h5-12,17,21H,1-4H3 INCHIAUX=BAIAUPKKCDHGTM-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271734 SCANS=569 61.01667 2309.0 70.029572 15384.349609 71.050209 4043.610107 83.060982 5267.649902 83.701988 3086.850098 84.044937 8535.080078 92.553192 6127.680176 92.916229 2804.179932 105.070343 36280.21875 111.026154 6288.680176 111.039688 27322.140625 111.043289 25462.300781 111.055687 4635762.5 111.068413 26259.289062 111.071732 34380.800781 111.076019 9118.040039 111.089546 4837.419922 117.069977 6132.75 120.043442 3313.649902 134.0728 43199.671875 135.08046 6825.359863 159.116714 7899.930176 177.127441 114029.382812 187.111954 12248.490234 277.209534 3666.620117 297.159393 25639.189453 301.932556 3561.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016271735 PEPMASS=294.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_N,N-dimethylaminoethanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C)N(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H27NO3/c1-11(2)16(19)15-9-7-14(8-10-15)12(3)17(20)21-13(4)18(5)6/h7-13,16,19H,1-6H3 INCHIAUX=NIFQYLXKYMFBSB-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271735 SCANS=570 50.73875 27820.609375 51.257839 23040.859375 51.419731 20986.580078 56.050369 53008.828125 57.058311 58458.71875 62.28627 33288.570312 70.062233 39450.578125 70.065933 501581.78125 71.04998 1109069.5 71.053993 47508.890625 72.073257 140936.1875 72.074913 93090.070312 72.081596 20495584.0 72.088173 136991.84375 72.089867 138060.0 72.092293 56179.769531 73.02916 449628.125 73.065712 29989.25 73.550423 67349.953125 76.309372 26228.300781 79.055 281512.15625 88.076347 114899.96875 90.092003 3565691.75 91.054893 469187.53125 92.548569 30987.210938 92.553574 46033.070312 93.070549 207056.8125 103.055283 39122.878906 105.070351 6556731.5 106.078522 31011.140625 107.049553 633885.875 107.085693 242602.0625 110.757973 26061.189453 113.770607 24836.050781 114.049278 32334.169922 115.05526 25849.679688 117.070213 624493.6875 119.07444 32730.849609 119.085777 58453.78125 121.064987 261969.90625 131.085419 42865.71875 133.064865 171551.375 133.101166 181520.125 134.072723 4527038.0 134.094971 235041.984375 135.08049 1073210.25 145.065063 171189.90625 149.132919 56482.671875 152.070358 53746.441406 152.106812 164786.28125 159.116776 741842.4375 161.132782 155549.34375 177.095703 304779.125 177.127426 17413234.0 177.159454 110416.59375 177.168594 48452.878906 183.61293 27282.439453 187.111801 1184682.25 191.069916 70744.523438 224.479492 29765.599609 231.138138 720827.0 233.153168 317629.84375 249.148483 17882178.0 249.202225 100152.5625 276.195892 2101363.25 276.219604 44429.140625 294.137024 185310.84375 294.150726 107154.179688 294.206451 24137970.0 294.238464 831345.1875 294.262878 94731.828125 294.275177 169723.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016271736 PEPMASS=361.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_9-decen-1-ol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H36O3/c1-5-6-7-8-9-10-11-12-17-26-23(25)19(4)20-13-15-21(16-14-20)22(24)18(2)3/h5,13-16,18-19,22,24H,1,6-12,17H2,2-4H3 INCHIAUX=VHBNFSPFYPXKDF-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:3009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271736 SCANS=571 52.435421 44781.851562 55.052719 91756.65625 55.055149 987469.125 57.07066 197800.21875 59.050079 76461.242188 69.070709 696384.0625 77.039223 62112.320312 77.978432 59602.210938 81.070503 161530.515625 83.086197 2409322.5 83.091293 119169.328125 85.186707 61188.878906 91.054764 839987.5625 92.551933 319411.46875 97.101738 719818.375 105.070328 472553.5625 107.049431 251826.125 110.103989 55688.769531 115.054703 316608.8125 117.07019 11924041.0 118.077766 76909.078125 119.085854 390585.4375 128.062454 124836.96875 129.069977 960239.125 130.077713 199836.0 131.085678 1562386.125 133.100693 85074.828125 135.0802 105869.09375 143.085312 79429.953125 144.093491 470005.09375 147.080505 3121090.75 147.089783 49921.199219 157.101578 160297.5 157.159134 78240.953125 159.074402 103234.320312 159.089523 419998.8125 159.116882 68954608.0 159.138016 388306.71875 159.144409 465794.34375 159.152145 215912.390625 161.132416 1646157.0 163.062393 104289.898438 163.075302 1419188.25 171.116623 77649.601562 177.090897 164216.984375 187.111633 705802.1875 205.122391 1427151.75 363.591553 59423.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271737 PEPMASS=378.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_9-decen-1-ol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H36O3/c1-5-6-7-8-9-10-11-12-17-26-23(25)19(4)20-13-15-21(16-14-20)22(24)18(2)3/h5,13-16,18-19,22,24H,1,6-12,17H2,2-4H3 INCHIAUX=VHBNFSPFYPXKDF-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271737 SCANS=572 55.055061 36518.910156 55.362309 8696.110352 56.014179 8367.120117 57.070671 14474.0 58.066051 198314.8125 65.544006 23810.660156 69.070557 21732.539062 71.049942 92229.21875 73.065697 65624.101562 79.054916 19137.380859 81.070847 12138.719727 81.882896 8948.150391 83.086151 57617.46875 84.044792 12967.900391 84.081383 154458.21875 86.097076 407598.9375 91.054977 50428.128906 92.549088 45652.761719 92.555443 33701.148438 97.101646 29355.660156 103.123367 123502.289062 105.070328 620227.9375 107.049538 41857.269531 107.085777 15334.25 108.436287 11580.049805 117.070168 292781.78125 119.085693 161203.1875 121.065132 14070.179688 129.018646 25627.470703 129.070801 23798.810547 129.082474 45063.710938 129.086487 33737.160156 129.102402 6436606.0 129.122299 43942.761719 131.085602 37855.851562 133.101303 37975.480469 134.072708 212056.28125 135.080109 81699.109375 145.064636 52507.089844 147.080444 124042.25 156.149628 174771.09375 159.116882 2308321.0 161.132462 241670.890625 162.091232 135071.1875 163.075211 27709.669922 174.160187 380249.5 177.096466 19761.359375 177.127396 3237637.75 178.122604 230413.46875 185.081787 14722.209961 187.097824 7627.180176 187.11171 484912.03125 190.122818 44269.648438 196.82457 10727.879883 202.122711 11679.740234 204.101944 29250.269531 205.122208 80640.34375 206.1539 13792.169922 211.064392 10870.320312 218.116653 16309.389648 219.125824 28072.390625 232.169479 538671.5 244.169861 239495.21875 246.185272 18893.669922 250.16011 15595.480469 250.180008 925394.875 262.12262 48238.179688 262.136261 35390.929688 262.180084 6740073.5 262.237823 40578.769531 289.226959 106945.578125 307.165924 26123.669922 307.237854 4307034.5 333.216919 158665.28125 378.274933 1105591.875 END IONS BEGIN IONS TITLE=CCMSLIB00016271738 PEPMASS=468.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,6-diphenylphenol (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C31H30O3/c1-21(2)29(32)26-19-17-23(18-20-26)22(3)31(33)34-30-27(24-11-6-4-7-12-24)15-10-16-28(30)25-13-8-5-9-14-25/h4-22,29,32H,1-3H3 INCHIAUX=MCTXLGAASWZKJP-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:3098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271738 SCANS=573 55.055038 611037.6875 59.9053 107327.273438 70.706779 105034.546875 71.049919 340797.8125 73.065491 301104.375 75.878616 94613.203125 76.14444 115552.898438 76.181892 106219.570312 79.055099 145995.71875 80.547379 102888.78125 81.070236 130151.132812 91.054787 1685111.125 92.548317 270780.375 92.554733 496131.625 105.070312 9845597.0 107.049011 137610.96875 107.086357 106676.492188 107.782631 122374.367188 115.054466 641435.0625 117.07019 17964402.0 118.077927 403854.34375 119.085747 161839.78125 121.064827 152037.015625 129.070114 440595.25 130.078064 272222.875 131.085602 2640855.5 134.072739 1798414.25 135.080276 241241.40625 144.09317 549611.5625 145.064713 441576.375 145.101349 413804.1875 152.985306 118156.070312 157.101166 114908.953125 159.064636 116209.15625 159.082031 248889.375 159.089569 673124.5 159.116867 98489328.0 159.138031 576736.25 159.144485 601657.5 177.12738 10298523.0 187.111923 250330.078125 227.08522 272310.8125 228.093231 933414.9375 229.101059 2406496.25 232.087265 208828.5 245.097137 147248.359375 247.111526 3772894.75 259.111053 1035275.3125 273.090698 546281.5625 273.126556 986848.5 287.142731 1984961.375 335.209198 119792.03125 363.173981 444706.03125 379.173401 134035.703125 391.436096 121756.976562 401.631653 127508.9375 415.204193 486079.28125 433.217194 1791514.625 END IONS BEGIN IONS TITLE=CCMSLIB00016271739 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_methallyl-alcohol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)COC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24O3/c1-11(2)10-20-17(19)13(5)14-6-8-15(9-7-14)16(18)12(3)4/h6-9,12-13,16,18H,1,10H2,2-5H3 INCHIAUX=POANFYVAVTVNAB-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271739 SCANS=574 52.462189 1169.680054 55.055111 8429.44043 56.855671 1116.77002 73.06559 8143.169922 78.586372 1364.819946 81.070267 2971.340088 91.054916 20101.939453 91.076012 3941.909912 92.551231 1747.47998 99.159607 1469.02002 105.070198 5348.47998 115.054527 4887.549805 117.070198 90706.039062 128.062546 2298.209961 129.069992 4275.839844 130.077942 2559.439941 131.085754 18417.839844 132.763504 1619.890015 144.093567 3086.26001 149.023499 12278.389648 150.100555 1603.76001 159.089828 4643.569824 159.116867 647160.1875 199.504822 1407.98999 245.153564 45428.828125 245.178619 2433.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016271740 PEPMASS=384.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_7-hydroxycoumarine (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1ccc2ccc(=O)oc2c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H22O5/c1-13(2)21(24)17-6-4-15(5-7-17)14(3)22(25)26-18-10-8-16-9-11-20(23)27-19(16)12-18/h4-14,21,24H,1-3H3 INCHIAUX=PBUQLCJOYBYIER-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271740 SCANS=575 51.023998 72802.617188 60.25285 64685.660156 62.91431 60638.890625 65.039658 71584.726562 73.055267 67821.742188 77.039352 149745.484375 91.054817 1879652.875 92.550621 387890.0625 105.070107 231586.6875 107.049561 3334807.25 107.056847 167826.796875 115.054024 156691.03125 117.062042 146495.640625 117.07019 2838344.5 117.077332 52996.070312 118.077553 171557.46875 119.049469 4786445.0 119.06205 98144.921875 127.258553 75862.898438 131.085449 556237.875 134.072754 138758.921875 135.044022 473961.25 144.09404 94978.773438 145.636246 83326.148438 159.089935 107787.039062 159.116898 20785686.0 162.994507 196226.953125 163.002213 350074.15625 163.01059 1138206.75 163.016312 984320.1875 163.038971 163138000.0 163.061569 737327.4375 163.067459 1239987.25 163.075424 419773.0625 163.091431 148928.546875 177.127396 647211.0625 187.111649 246253.0625 224.408295 75732.40625 257.623322 82773.992188 349.109375 56743.351562 349.143341 5242355.5 380.408508 86390.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016271741 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC1CCCN1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-8-6-14(7-9-15)13(3)18(21)22-11-16-5-4-10-19-16/h6-9,12-13,16-17,19-20H,4-5,10-11H2,1-3H3 INCHIAUX=VTGKEQPLKFCHGH-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271741 SCANS=576 52.84029 112337.46875 55.05513 1257142.5 56.050381 1250380.5 57.034401 175177.046875 59.804359 136548.21875 61.472 126666.5625 67.055023 232123.984375 71.049957 1613130.625 73.065613 2658528.0 79.055229 257532.0625 82.065697 208839.359375 84.081467 22998770.0 91.054779 927980.3125 92.549698 663209.375 93.070442 186636.828125 100.07621 360563.90625 102.091843 48504336.0 104.238426 147043.796875 105.07032 14968719.0 107.049698 991937.1875 107.085823 318020.875 110.06057 558913.875 117.070236 1202062.375 121.065376 250201.875 128.060944 323590.46875 128.07077 10781185.0 131.085693 164127.640625 133.06456 199080.46875 133.101425 528790.75 134.072693 5340290.5 135.080582 1611316.625 146.097198 211854.546875 149.132828 188621.9375 159.116867 13742633.0 169.25769 162460.09375 177.12738 33884244.0 187.11174 469153.6875 195.341217 184448.828125 200.143784 841436.125 216.138412 1520559.0 228.138123 2572915.5 234.149139 1545755.875 246.148422 304210.90625 247.740845 140800.265625 270.185211 4357758.5 276.639526 159754.9375 288.195709 46228524.0 306.206177 25381404.0 309.195587 170346.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016271742 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC1CCCN1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-8-6-14(7-9-15)13(3)18(21)22-11-16-5-4-10-19-16/h6-9,12-13,16-17,19-20H,4-5,10-11H2,1-3H3 INCHIAUX=VTGKEQPLKFCHGH-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271742 SCANS=577 50.189739 65799.992188 51.23415 63457.359375 55.055241 182673.390625 56.050522 501155.0 57.034119 73301.953125 57.070808 120524.101562 57.092201 58786.449219 58.503639 53039.878906 67.055138 432786.0 71.050003 1118132.75 73.065536 136427.265625 79.05497 258732.4375 82.065903 182317.78125 84.081451 9621883.0 85.065437 1091679.125 91.05484 533751.6875 92.552727 275923.78125 93.070587 204040.203125 100.076134 703989.625 102.077843 319944.1875 102.080627 240582.09375 102.091827 40963464.0 103.054703 77370.703125 105.070297 6859963.0 107.049667 646521.3125 107.086037 271549.34375 111.044609 131998.234375 117.070084 1040254.3125 119.085808 980788.8125 121.065376 181028.171875 128.07077 2153644.0 131.085495 142481.953125 133.065292 136502.96875 133.101151 235940.578125 134.072708 4634641.5 135.08075 909748.3125 159.116837 6793455.5 161.132492 1610896.625 170.76532 75465.140625 177.127396 17822128.0 187.111877 279446.21875 230.116318 105776.34375 234.149017 169540.09375 270.185059 385124.9375 288.195648 24663578.0 288.408844 69422.796875 288.928253 78032.203125 306.206146 8759635.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271743 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC1CCCN1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-8-6-14(7-9-15)13(3)18(21)22-11-16-5-4-10-19-16/h6-9,12-13,16-17,19-20H,4-5,10-11H2,1-3H3 INCHIAUX=VTGKEQPLKFCHGH-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271743 SCANS=578 50.04163 3100.649902 52.780739 3453.290039 55.055092 13296.120117 56.050419 67830.34375 60.50452 3556.379883 67.055023 11481.200195 71.049927 34947.660156 75.81469 4094.850098 79.054939 7949.160156 80.902893 3705.27002 82.065689 10015.5 84.081482 2186776.5 91.055023 21508.330078 92.549622 4712.350098 92.554649 6545.720215 93.07045 7023.930176 100.076218 41126.53125 102.084793 9277.429688 102.091843 325079.46875 102.098953 8950.379883 105.070343 200642.59375 106.204651 4150.850098 107.049713 13404.110352 107.085899 6667.359863 117.07029 38569.75 120.264977 3830.439941 121.064903 7179.560059 123.092056 7306.759766 124.292458 4535.350098 129.360519 3946.949951 131.085587 6101.060059 133.064835 6776.629883 133.101257 6951.549805 134.062424 8812.790039 134.072708 167161.46875 135.080582 33956.929688 145.064972 12441.209961 159.105118 4541.660156 159.116837 199357.828125 161.132721 18065.089844 163.086441 43262.210938 164.090439 47009.058594 170.131821 4474.259766 177.127426 543157.25 187.111877 63863.199219 190.123474 5161.870117 204.108154 16699.960938 252.064209 4040.850098 253.774323 5432.100098 270.240997 6369.77002 271.675934 4029.300049 288.195709 756842.625 306.205475 374660.75 306.228699 153459.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016271744 PEPMASS=361.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-menthol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H36O3/c1-14(2)20-12-7-16(5)13-21(20)26-23(25)17(6)18-8-10-19(11-9-18)22(24)15(3)4/h8-11,14-17,20-22,24H,7,12-13H2,1-6H3/t16-,17?,20+,21-,22?/m1/s1 INCHIAUX=JOHCIJPESONFRM-LCSVJOTRSA-N PUBMED=OH_IBU_New_OH.mzML:scan:3009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271744 SCANS=579 52.435421 44781.851562 55.052719 91756.65625 55.055149 987469.125 57.07066 197800.21875 59.050079 76461.242188 69.070709 696384.0625 77.039223 62112.320312 77.978432 59602.210938 81.070503 161530.515625 83.086197 2409322.5 83.091293 119169.328125 85.186707 61188.878906 91.054764 839987.5625 92.551933 319411.46875 97.101738 719818.375 105.070328 472553.5625 107.049431 251826.125 110.103989 55688.769531 115.054703 316608.8125 117.07019 11924041.0 118.077766 76909.078125 119.085854 390585.4375 128.062454 124836.96875 129.069977 960239.125 130.077713 199836.0 131.085678 1562386.125 133.100693 85074.828125 135.0802 105869.09375 143.085312 79429.953125 144.093491 470005.09375 147.080505 3121090.75 147.089783 49921.199219 157.101578 160297.5 157.159134 78240.953125 159.074402 103234.320312 159.089523 419998.8125 159.116882 68954608.0 159.138016 388306.71875 159.144409 465794.34375 159.152145 215912.390625 161.132416 1646157.0 163.062393 104289.898438 163.075302 1419188.25 171.116623 77649.601562 177.090897 164216.984375 187.111633 705802.1875 205.122391 1427151.75 363.591553 59423.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271745 PEPMASS=378.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-menthol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H36O3/c1-14(2)20-12-7-16(5)13-21(20)26-23(25)17(6)18-8-10-19(11-9-18)22(24)15(3)4/h8-11,14-17,20-22,24H,7,12-13H2,1-6H3/t16-,17?,20+,21-,22?/m1/s1 INCHIAUX=JOHCIJPESONFRM-LCSVJOTRSA-N PUBMED=OH_IBU_New_OH.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271745 SCANS=580 55.055061 36518.910156 55.362309 8696.110352 56.014179 8367.120117 57.070671 14474.0 58.066051 198314.8125 65.544006 23810.660156 69.070557 21732.539062 71.049942 92229.21875 73.065697 65624.101562 79.054916 19137.380859 81.070847 12138.719727 81.882896 8948.150391 83.086151 57617.46875 84.044792 12967.900391 84.081383 154458.21875 86.097076 407598.9375 91.054977 50428.128906 92.549088 45652.761719 92.555443 33701.148438 97.101646 29355.660156 103.123367 123502.289062 105.070328 620227.9375 107.049538 41857.269531 107.085777 15334.25 108.436287 11580.049805 117.070168 292781.78125 119.085693 161203.1875 121.065132 14070.179688 129.018646 25627.470703 129.070801 23798.810547 129.082474 45063.710938 129.086487 33737.160156 129.102402 6436606.0 129.122299 43942.761719 131.085602 37855.851562 133.101303 37975.480469 134.072708 212056.28125 135.080109 81699.109375 145.064636 52507.089844 147.080444 124042.25 156.149628 174771.09375 159.116882 2308321.0 161.132462 241670.890625 162.091232 135071.1875 163.075211 27709.669922 174.160187 380249.5 177.096466 19761.359375 177.127396 3237637.75 178.122604 230413.46875 185.081787 14722.209961 187.097824 7627.180176 187.11171 484912.03125 190.122818 44269.648438 196.82457 10727.879883 202.122711 11679.740234 204.101944 29250.269531 205.122208 80640.34375 206.1539 13792.169922 211.064392 10870.320312 218.116653 16309.389648 219.125824 28072.390625 232.169479 538671.5 244.169861 239495.21875 246.185272 18893.669922 250.16011 15595.480469 250.180008 925394.875 262.12262 48238.179688 262.136261 35390.929688 262.180084 6740073.5 262.237823 40578.769531 289.226959 106945.578125 307.165924 26123.669922 307.237854 4307034.5 333.216919 158665.28125 378.274933 1105591.875 END IONS BEGIN IONS TITLE=CCMSLIB00016271746 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methyl-1-butanol (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-12(2)10-11-21-18(20)14(5)15-6-8-16(9-7-15)17(19)13(3)4/h6-9,12-14,17,19H,10-11H2,1-5H3 INCHIAUX=ORUZXDLMNMJIFW-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271746 SCANS=581 51.585331 1333.709961 55.018829 16755.369141 55.055199 12081.019531 57.034222 1457.670044 57.07085 10021.389648 67.055054 16296.519531 69.070633 18730.5 71.04966 2925.689941 71.086189 2383.179932 76.909027 1423.589966 77.26899 1651.439941 79.054939 18091.880859 81.034142 3887.97998 81.070587 28811.119141 83.049911 8754.740234 83.086243 14366.740234 85.028976 3114.689941 85.06546 2592.790039 85.101852 39699.800781 91.054741 17620.259766 92.55011 10325.929688 92.556297 3283.449951 93.070488 26750.580078 95.049667 33825.0 95.086037 27777.849609 97.028809 2743.25 97.065109 7049.350098 97.101791 7630.009766 99.04438 7326.859863 99.080757 3574.800049 102.172043 1929.959961 105.070343 19675.140625 107.04966 10252.80957 107.085983 33542.839844 109.04985 1821.47998 109.065018 7178.149902 109.101608 21370.710938 111.044357 10816.839844 111.080917 8298.509766 113.059647 2331.330078 113.096481 68972.578125 113.103218 1182.800049 113.104553 2073.550049 114.091568 1857.550049 117.070343 9143.55957 119.085701 21539.359375 121.065262 8421.790039 121.10144 24313.759766 123.080833 10770.19043 123.11692 8719.0 125.059883 2861.850098 125.096313 12455.259766 129.069885 3817.580078 131.085754 18847.890625 133.101227 26403.539062 135.080811 7692.330078 135.116943 22514.189453 137.096207 9093.139648 139.07515 2063.030029 139.111664 11337.549805 140.106888 3221.01001 141.090668 2026.089966 141.127365 2171.620117 145.101196 21858.730469 147.080414 16788.359375 147.117142 9699.69043 149.023407 42467.308594 149.096191 25453.039062 149.132385 7837.02002 151.111862 12419.490234 152.143631 2792.840088 153.091125 6654.410156 153.127655 7645.0 155.106537 16009.360352 157.101151 2044.26001 159.080078 1950.949951 159.11676 15485.179688 161.058777 2356.669922 161.096054 4479.939941 161.132751 4749.589844 163.11171 85285.210938 163.12265 1655.77002 163.148666 3250.48999 165.090836 7219.47998 165.12735 56576.839844 167.106964 7723.620117 167.143097 3743.679932 169.1008 3681.48999 169.122284 22457.539062 170.117554 18531.650391 170.153641 1614.680054 171.117096 2677.409912 173.095993 2937.48999 173.132416 5061.669922 175.14827 2363.969971 177.127121 13732.980469 179.106827 4143.350098 179.143021 7666.149902 180.138046 5326.709961 181.122223 29108.939453 183.117218 3397.149902 183.136902 1814.47998 187.112091 6021.549805 189.111618 3256.129883 189.128265 1986.660034 191.105682 2531.97998 191.143188 12147.269531 193.122223 6573.490234 195.137604 4621.310059 197.1548 1536.930054 198.14888 19895.359375 201.127151 2729.070068 205.122467 10252.860352 207.13826 2320.280029 207.174316 6251.439941 215.179062 4605.910156 219.065506 2990.919922 219.137161 2323.850098 219.21022 3308.949951 223.13266 40599.609375 229.195358 15555.709961 233.189911 3332.540039 237.149063 2723.919922 237.22052 2737.360107 239.179535 3347.669922 247.205475 132959.3125 257.189697 16552.689453 265.216187 30985.599609 274.215729 2735.909912 275.20047 140578.640625 292.226532 15814.660156 293.210876 217223.4375 306.425629 1820.699951 310.064453 1924.01001 310.236908 6610.740234 310.292206 3438.189941 310.792725 2325.610107 311.033752 1896.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016271747 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-buten-1-ol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24O3/c1-5-6-11-20-17(19)13(4)14-7-9-15(10-8-14)16(18)12(2)3/h5,7-10,12-13,16,18H,1,6,11H2,2-4H3 INCHIAUX=JVPADSDAQNYAJI-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271747 SCANS=582 52.462189 1169.680054 55.055111 8429.44043 56.855671 1116.77002 73.06559 8143.169922 78.586372 1364.819946 81.070267 2971.340088 91.054916 20101.939453 91.076012 3941.909912 92.551231 1747.47998 99.159607 1469.02002 105.070198 5348.47998 115.054527 4887.549805 117.070198 90706.039062 128.062546 2298.209961 129.069992 4275.839844 130.077942 2559.439941 131.085754 18417.839844 132.763504 1619.890015 144.093567 3086.26001 149.023499 12278.389648 150.100555 1603.76001 159.089828 4643.569824 159.116867 647160.1875 199.504822 1407.98999 245.153564 45428.828125 245.178619 2433.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016271748 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methyl-2-butanol (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)(C)OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-7-18(5,6)21-17(20)13(4)14-8-10-15(11-9-14)16(19)12(2)3/h8-13,16,19H,7H2,1-6H3 INCHIAUX=RPSIZXHXLKLWRM-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271748 SCANS=583 51.585331 1333.709961 55.018829 16755.369141 55.055199 12081.019531 57.034222 1457.670044 57.07085 10021.389648 67.055054 16296.519531 69.070633 18730.5 71.04966 2925.689941 71.086189 2383.179932 76.909027 1423.589966 77.26899 1651.439941 79.054939 18091.880859 81.034142 3887.97998 81.070587 28811.119141 83.049911 8754.740234 83.086243 14366.740234 85.028976 3114.689941 85.06546 2592.790039 85.101852 39699.800781 91.054741 17620.259766 92.55011 10325.929688 92.556297 3283.449951 93.070488 26750.580078 95.049667 33825.0 95.086037 27777.849609 97.028809 2743.25 97.065109 7049.350098 97.101791 7630.009766 99.04438 7326.859863 99.080757 3574.800049 102.172043 1929.959961 105.070343 19675.140625 107.04966 10252.80957 107.085983 33542.839844 109.04985 1821.47998 109.065018 7178.149902 109.101608 21370.710938 111.044357 10816.839844 111.080917 8298.509766 113.059647 2331.330078 113.096481 68972.578125 113.103218 1182.800049 113.104553 2073.550049 114.091568 1857.550049 117.070343 9143.55957 119.085701 21539.359375 121.065262 8421.790039 121.10144 24313.759766 123.080833 10770.19043 123.11692 8719.0 125.059883 2861.850098 125.096313 12455.259766 129.069885 3817.580078 131.085754 18847.890625 133.101227 26403.539062 135.080811 7692.330078 135.116943 22514.189453 137.096207 9093.139648 139.07515 2063.030029 139.111664 11337.549805 140.106888 3221.01001 141.090668 2026.089966 141.127365 2171.620117 145.101196 21858.730469 147.080414 16788.359375 147.117142 9699.69043 149.023407 42467.308594 149.096191 25453.039062 149.132385 7837.02002 151.111862 12419.490234 152.143631 2792.840088 153.091125 6654.410156 153.127655 7645.0 155.106537 16009.360352 157.101151 2044.26001 159.080078 1950.949951 159.11676 15485.179688 161.058777 2356.669922 161.096054 4479.939941 161.132751 4749.589844 163.11171 85285.210938 163.12265 1655.77002 163.148666 3250.48999 165.090836 7219.47998 165.12735 56576.839844 167.106964 7723.620117 167.143097 3743.679932 169.1008 3681.48999 169.122284 22457.539062 170.117554 18531.650391 170.153641 1614.680054 171.117096 2677.409912 173.095993 2937.48999 173.132416 5061.669922 175.14827 2363.969971 177.127121 13732.980469 179.106827 4143.350098 179.143021 7666.149902 180.138046 5326.709961 181.122223 29108.939453 183.117218 3397.149902 183.136902 1814.47998 187.112091 6021.549805 189.111618 3256.129883 189.128265 1986.660034 191.105682 2531.97998 191.143188 12147.269531 193.122223 6573.490234 195.137604 4621.310059 197.1548 1536.930054 198.14888 19895.359375 201.127151 2729.070068 205.122467 10252.860352 207.13826 2320.280029 207.174316 6251.439941 215.179062 4605.910156 219.065506 2990.919922 219.137161 2323.850098 219.21022 3308.949951 223.13266 40599.609375 229.195358 15555.709961 233.189911 3332.540039 237.149063 2723.919922 237.22052 2737.360107 239.179535 3347.669922 247.205475 132959.3125 257.189697 16552.689453 265.216187 30985.599609 274.215729 2735.909912 275.20047 140578.640625 292.226532 15814.660156 293.210876 217223.4375 306.425629 1820.699951 310.064453 1924.01001 310.236908 6610.740234 310.292206 3438.189941 310.792725 2325.610107 311.033752 1896.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016271749 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_piperidin-4-ol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC1CCNCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-6-4-14(5-7-15)13(3)18(21)22-16-8-10-19-11-9-16/h4-7,12-13,16-17,19-20H,8-11H2,1-3H3 INCHIAUX=NDFFGUVVDGXYJQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271749 SCANS=584 52.84029 112337.46875 55.05513 1257142.5 56.050381 1250380.5 57.034401 175177.046875 59.804359 136548.21875 61.472 126666.5625 67.055023 232123.984375 71.049957 1613130.625 73.065613 2658528.0 79.055229 257532.0625 82.065697 208839.359375 84.081467 22998770.0 91.054779 927980.3125 92.549698 663209.375 93.070442 186636.828125 100.07621 360563.90625 102.091843 48504336.0 104.238426 147043.796875 105.07032 14968719.0 107.049698 991937.1875 107.085823 318020.875 110.06057 558913.875 117.070236 1202062.375 121.065376 250201.875 128.060944 323590.46875 128.07077 10781185.0 131.085693 164127.640625 133.06456 199080.46875 133.101425 528790.75 134.072693 5340290.5 135.080582 1611316.625 146.097198 211854.546875 149.132828 188621.9375 159.116867 13742633.0 169.25769 162460.09375 177.12738 33884244.0 187.11174 469153.6875 195.341217 184448.828125 200.143784 841436.125 216.138412 1520559.0 228.138123 2572915.5 234.149139 1545755.875 246.148422 304210.90625 247.740845 140800.265625 270.185211 4357758.5 276.639526 159754.9375 288.195709 46228524.0 306.206177 25381404.0 309.195587 170346.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016271750 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_piperidin-4-ol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC1CCNCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-6-4-14(5-7-15)13(3)18(21)22-16-8-10-19-11-9-16/h4-7,12-13,16-17,19-20H,8-11H2,1-3H3 INCHIAUX=NDFFGUVVDGXYJQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271750 SCANS=585 50.189739 65799.992188 51.23415 63457.359375 55.055241 182673.390625 56.050522 501155.0 57.034119 73301.953125 57.070808 120524.101562 57.092201 58786.449219 58.503639 53039.878906 67.055138 432786.0 71.050003 1118132.75 73.065536 136427.265625 79.05497 258732.4375 82.065903 182317.78125 84.081451 9621883.0 85.065437 1091679.125 91.05484 533751.6875 92.552727 275923.78125 93.070587 204040.203125 100.076134 703989.625 102.077843 319944.1875 102.080627 240582.09375 102.091827 40963464.0 103.054703 77370.703125 105.070297 6859963.0 107.049667 646521.3125 107.086037 271549.34375 111.044609 131998.234375 117.070084 1040254.3125 119.085808 980788.8125 121.065376 181028.171875 128.07077 2153644.0 131.085495 142481.953125 133.065292 136502.96875 133.101151 235940.578125 134.072708 4634641.5 135.08075 909748.3125 159.116837 6793455.5 161.132492 1610896.625 170.76532 75465.140625 177.127396 17822128.0 187.111877 279446.21875 230.116318 105776.34375 234.149017 169540.09375 270.185059 385124.9375 288.195648 24663578.0 288.408844 69422.796875 288.928253 78032.203125 306.206146 8759635.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271751 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_piperidin-4-ol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC1CCNCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-6-4-14(5-7-15)13(3)18(21)22-16-8-10-19-11-9-16/h4-7,12-13,16-17,19-20H,8-11H2,1-3H3 INCHIAUX=NDFFGUVVDGXYJQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271751 SCANS=586 50.04163 3100.649902 52.780739 3453.290039 55.055092 13296.120117 56.050419 67830.34375 60.50452 3556.379883 67.055023 11481.200195 71.049927 34947.660156 75.81469 4094.850098 79.054939 7949.160156 80.902893 3705.27002 82.065689 10015.5 84.081482 2186776.5 91.055023 21508.330078 92.549622 4712.350098 92.554649 6545.720215 93.07045 7023.930176 100.076218 41126.53125 102.084793 9277.429688 102.091843 325079.46875 102.098953 8950.379883 105.070343 200642.59375 106.204651 4150.850098 107.049713 13404.110352 107.085899 6667.359863 117.07029 38569.75 120.264977 3830.439941 121.064903 7179.560059 123.092056 7306.759766 124.292458 4535.350098 129.360519 3946.949951 131.085587 6101.060059 133.064835 6776.629883 133.101257 6951.549805 134.062424 8812.790039 134.072708 167161.46875 135.080582 33956.929688 145.064972 12441.209961 159.105118 4541.660156 159.116837 199357.828125 161.132721 18065.089844 163.086441 43262.210938 164.090439 47009.058594 170.131821 4474.259766 177.127426 543157.25 187.111877 63863.199219 190.123474 5161.870117 204.108154 16699.960938 252.064209 4040.850098 253.774323 5432.100098 270.240997 6369.77002 271.675934 4029.300049 288.195709 756842.625 306.205475 374660.75 306.228699 153459.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016271752 PEPMASS=383.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-(1-piperazino)phenol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1cccc(N2CCNCC2)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H30N2O3/c1-16(2)22(26)19-9-7-18(8-10-19)17(3)23(27)28-21-6-4-5-20(15-21)25-13-11-24-12-14-25/h4-10,15-17,22,24,26H,11-14H2,1-3H3 INCHIAUX=UZBWLGKSZGBESA-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271752 SCANS=587 50.765141 22623.570312 51.394241 20485.140625 51.396679 19437.449219 55.05518 36017.53125 65.039757 33503.769531 71.04641 48009.390625 71.04998 614809.4375 77.039146 30464.0 79.054893 151532.40625 79.48571 23195.849609 91.054817 386725.34375 92.549232 85472.65625 92.555367 68389.703125 93.070396 100644.65625 95.049744 32211.439453 105.070343 3281433.5 105.076332 36602.621094 107.049591 318397.28125 107.085617 127296.578125 117.062019 50376.609375 117.070213 958807.125 121.064781 102734.742188 122.060226 129868.796875 128.668167 30191.289062 131.085815 170139.5625 133.065002 91812.320312 133.101227 102174.59375 134.060242 388996.71875 134.072632 2485188.75 134.080841 38776.898438 135.070236 44002.230469 135.080551 529616.4375 136.075745 3584721.75 148.07547 154150.25 149.070786 31345.150391 149.132812 28864.220703 159.089798 59942.851562 159.116852 10460502.0 162.091537 236921.328125 176.093552 34778.28125 177.104187 1483144.125 177.127365 11068918.0 179.075943 58190.21875 179.085068 174437.265625 179.09169 131393.78125 179.117859 25467402.0 179.143707 145435.78125 179.150452 183344.734375 205.097229 124243.34375 230.153412 39847.53125 232.121292 91940.132812 248.164566 70188.46875 256.169037 67054.453125 274.179962 51364.441406 322.179749 240210.234375 340.190979 221792.609375 349.712463 31440.339844 365.100006 46127.230469 365.22229 10837622.0 383.23291 839935.25 384.363281 33456.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016271753 PEPMASS=356.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_5-ethyl-2-pyridineethanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(CCOC(=O)C(C)c2ccc(C(O)C(C)C)cc2)nc1 INCHI=InChI=1S/C22H29NO3/c1-5-17-6-11-20(23-14-17)12-13-26-22(25)16(4)18-7-9-19(10-8-18)21(24)15(2)3/h6-11,14-16,21,24H,5,12-13H2,1-4H3 INCHIAUX=BSBMLJDYCGDCHO-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271753 SCANS=588 55.055069 48235.019531 64.018509 42339.21875 64.910957 46300.699219 67.889236 43539.578125 71.049911 623021.75 77.039543 68769.953125 79.055061 279012.59375 84.550949 56692.46875 86.522186 47930.269531 91.054901 529531.6875 92.548828 141755.578125 92.555061 194527.75 93.070251 156533.390625 97.822998 58005.71875 103.055153 52022.421875 105.07029 3823037.25 105.08078 79509.148438 106.06546 128939.0 107.049583 292090.0625 107.085869 148629.265625 117.07029 1275571.375 118.066109 78408.773438 119.073151 1897785.5 119.085854 83423.046875 121.064941 154087.484375 124.075668 73602.078125 131.085327 337343.375 131.094223 51764.699219 132.080917 110754.710938 133.064545 110442.273438 133.101227 123790.59375 134.063828 78049.75 134.073914 2850088.25 134.096497 40974408.0 134.112778 244255.140625 134.117615 298212.40625 134.123764 114842.132812 134.147675 56040.648438 135.080368 578788.8125 144.093048 94901.546875 145.064804 444398.875 152.081451 128751.726562 152.10701 20533290.0 159.116806 8140218.5 177.127365 8802821.0 187.111694 3815840.0 338.211151 15196871.0 342.047516 59310.671875 356.221771 3483556.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271754 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_neopentyl-alcohol (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-12(2)16(19)15-9-7-14(8-10-15)13(3)17(20)21-11-18(4,5)6/h7-10,12-13,16,19H,11H2,1-6H3 INCHIAUX=HMKNSPQCXRJVGU-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271754 SCANS=589 51.585331 1333.709961 55.018829 16755.369141 55.055199 12081.019531 57.034222 1457.670044 57.07085 10021.389648 67.055054 16296.519531 69.070633 18730.5 71.04966 2925.689941 71.086189 2383.179932 76.909027 1423.589966 77.26899 1651.439941 79.054939 18091.880859 81.034142 3887.97998 81.070587 28811.119141 83.049911 8754.740234 83.086243 14366.740234 85.028976 3114.689941 85.06546 2592.790039 85.101852 39699.800781 91.054741 17620.259766 92.55011 10325.929688 92.556297 3283.449951 93.070488 26750.580078 95.049667 33825.0 95.086037 27777.849609 97.028809 2743.25 97.065109 7049.350098 97.101791 7630.009766 99.04438 7326.859863 99.080757 3574.800049 102.172043 1929.959961 105.070343 19675.140625 107.04966 10252.80957 107.085983 33542.839844 109.04985 1821.47998 109.065018 7178.149902 109.101608 21370.710938 111.044357 10816.839844 111.080917 8298.509766 113.059647 2331.330078 113.096481 68972.578125 113.103218 1182.800049 113.104553 2073.550049 114.091568 1857.550049 117.070343 9143.55957 119.085701 21539.359375 121.065262 8421.790039 121.10144 24313.759766 123.080833 10770.19043 123.11692 8719.0 125.059883 2861.850098 125.096313 12455.259766 129.069885 3817.580078 131.085754 18847.890625 133.101227 26403.539062 135.080811 7692.330078 135.116943 22514.189453 137.096207 9093.139648 139.07515 2063.030029 139.111664 11337.549805 140.106888 3221.01001 141.090668 2026.089966 141.127365 2171.620117 145.101196 21858.730469 147.080414 16788.359375 147.117142 9699.69043 149.023407 42467.308594 149.096191 25453.039062 149.132385 7837.02002 151.111862 12419.490234 152.143631 2792.840088 153.091125 6654.410156 153.127655 7645.0 155.106537 16009.360352 157.101151 2044.26001 159.080078 1950.949951 159.11676 15485.179688 161.058777 2356.669922 161.096054 4479.939941 161.132751 4749.589844 163.11171 85285.210938 163.12265 1655.77002 163.148666 3250.48999 165.090836 7219.47998 165.12735 56576.839844 167.106964 7723.620117 167.143097 3743.679932 169.1008 3681.48999 169.122284 22457.539062 170.117554 18531.650391 170.153641 1614.680054 171.117096 2677.409912 173.095993 2937.48999 173.132416 5061.669922 175.14827 2363.969971 177.127121 13732.980469 179.106827 4143.350098 179.143021 7666.149902 180.138046 5326.709961 181.122223 29108.939453 183.117218 3397.149902 183.136902 1814.47998 187.112091 6021.549805 189.111618 3256.129883 189.128265 1986.660034 191.105682 2531.97998 191.143188 12147.269531 193.122223 6573.490234 195.137604 4621.310059 197.1548 1536.930054 198.14888 19895.359375 201.127151 2729.070068 205.122467 10252.860352 207.13826 2320.280029 207.174316 6251.439941 215.179062 4605.910156 219.065506 2990.919922 219.137161 2323.850098 219.21022 3308.949951 223.13266 40599.609375 229.195358 15555.709961 233.189911 3332.540039 237.149063 2723.919922 237.22052 2737.360107 239.179535 3347.669922 247.205475 132959.3125 257.189697 16552.689453 265.216187 30985.599609 274.215729 2735.909912 275.20047 140578.640625 292.226532 15814.660156 293.210876 217223.4375 306.425629 1820.699951 310.064453 1924.01001 310.236908 6610.740234 310.292206 3438.189941 310.792725 2325.610107 311.033752 1896.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016271755 PEPMASS=266.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_ethanolamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCN)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C15H23NO3/c1-10(2)14(17)13-6-4-12(5-7-13)11(3)15(18)19-9-8-16/h4-7,10-11,14,17H,8-9,16H2,1-3H3 INCHIAUX=BDACXLQGOJGEJZ-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271755 SCANS=590 50.649269 2933.929932 53.039551 6164.759766 55.055111 83259.242188 55.057541 6396.029785 60.04525 7519.439941 62.040192 5373.649902 62.060928 1339599.875 62.067322 6524.5 63.911209 3636.709961 67.054878 3910.649902 70.029541 34080.789062 71.049942 176777.34375 71.086113 4064.5 72.044861 4854.899902 73.029137 8884.730469 73.065582 118773.84375 77.039703 12958.650391 78.046967 6142.290039 79.054916 65959.570312 81.070686 20724.359375 88.040024 21365.099609 91.05024 4260.830078 91.054817 250314.703125 92.062607 4908.350098 92.550034 11526.580078 93.070534 34010.890625 103.054832 15419.040039 105.055847 7416.540039 105.07032 1377360.75 106.078308 4352.370117 107.042542 9166.94043 107.049561 112782.773438 107.085709 52631.609375 115.05423 28371.029297 117.070198 664398.0625 119.0858 965842.25 119.103699 5313.149902 121.06517 32991.679688 121.101677 9468.099609 123.092377 5137.839844 124.095123 8839.389648 128.061813 7070.160156 129.069687 20341.109375 130.07785 17118.669922 131.085526 144645.53125 132.093475 6797.120117 133.064804 38488.359375 133.101227 118493.140625 134.072693 1009843.9375 135.072342 3433.419922 135.080429 186815.390625 144.093399 35448.539062 145.064926 21255.740234 145.100403 6364.0 149.132477 9892.740234 157.100937 13448.55957 159.081528 15729.370117 159.089462 47141.941406 159.094971 39242.261719 159.116867 7022176.0 159.138062 35205.429688 159.144302 50945.21875 159.152161 19476.740234 159.15976 10852.69043 161.132431 304684.3125 165.103928 4860.0 176.107376 24147.300781 177.094681 28633.060547 177.101624 15319.070312 177.12738 3562808.5 177.152985 22878.810547 177.159302 27549.410156 187.111557 39645.359375 188.107208 6300.779785 190.087158 9087.160156 194.117752 9836.570312 206.117737 9508.570312 220.133041 5116.22998 230.153931 146733.640625 231.137909 595926.4375 248.164413 2231238.0 248.183746 41365.839844 248.20462 12379.410156 248.217422 17553.119141 249.148697 33862.941406 266.172882 6157.009766 266.231018 50866.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016271756 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-17(12-21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=MTSKGCLMEBVUIC-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271756 SCANS=591 55.05497 1863.0 57.16658 1206.609985 58.878422 1284.369995 69.145729 1137.349976 78.320747 1215.319946 79.054871 2724.159912 81.066383 1880.609985 81.070618 25860.0 92.547699 2515.47998 92.554123 8474.610352 98.981041 1270.75 99.08107 13500.200195 105.070686 2445.909912 117.070213 24380.599609 117.091347 12395.179688 118.073158 2614.0 123.092003 4544.109863 124.095078 2068.530029 129.102539 2246.050049 131.085785 2016.410034 159.116928 183112.625 160.120132 21897.0 177.126968 2174.419922 234.174988 1631.959961 237.64534 1851.810059 272.783691 1628.300049 294.187561 2618.280029 303.195251 2746.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016271757 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-17(12-21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=MTSKGCLMEBVUIC-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271757 SCANS=592 53.78157 1171.199951 55.055111 3981.909912 57.034328 2966.030029 63.091061 1432.670044 74.834793 1574.920044 79.055008 17208.130859 81.070618 135906.0625 82.963852 1458.72998 84.272522 1995.530029 86.097237 1534.0 87.785393 1459.619995 90.977654 2133.110107 91.054802 5541.060059 92.551781 9295.129883 99.080978 105090.898438 105.07016 8752.75 107.0494 3605.889893 108.134933 1546.060059 115.054703 3794.26001 117.070229 82428.5 117.09137 85534.078125 117.100021 2892.199951 119.085953 2502.01001 123.091316 2109.76001 129.070145 3175.879883 129.102646 2206.629883 131.085449 12065.419922 134.072876 3508.889893 144.09314 4411.089844 147.080872 5864.209961 159.089859 4964.5 159.116898 843982.875 159.15213 3112.600098 163.07518 6818.009766 177.127274 15062.280273 187.111969 3206.530029 205.122498 9200.120117 220.933929 2702.050049 231.140198 2806.51001 303.195251 70594.25 339.450348 1666.040039 348.610809 1943.140015 359.665741 1665.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016271758 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-12-17(21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=VPSJDVSOFOTDEC-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271758 SCANS=593 55.05497 1863.0 57.16658 1206.609985 58.878422 1284.369995 69.145729 1137.349976 78.320747 1215.319946 79.054871 2724.159912 81.066383 1880.609985 81.070618 25860.0 92.547699 2515.47998 92.554123 8474.610352 98.981041 1270.75 99.08107 13500.200195 105.070686 2445.909912 117.070213 24380.599609 117.091347 12395.179688 118.073158 2614.0 123.092003 4544.109863 124.095078 2068.530029 129.102539 2246.050049 131.085785 2016.410034 159.116928 183112.625 160.120132 21897.0 177.126968 2174.419922 234.174988 1631.959961 237.64534 1851.810059 272.783691 1628.300049 294.187561 2618.280029 303.195251 2746.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016271759 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-12-17(21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=VPSJDVSOFOTDEC-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271759 SCANS=594 53.78157 1171.199951 55.055111 3981.909912 57.034328 2966.030029 63.091061 1432.670044 74.834793 1574.920044 79.055008 17208.130859 81.070618 135906.0625 82.963852 1458.72998 84.272522 1995.530029 86.097237 1534.0 87.785393 1459.619995 90.977654 2133.110107 91.054802 5541.060059 92.551781 9295.129883 99.080978 105090.898438 105.07016 8752.75 107.0494 3605.889893 108.134933 1546.060059 115.054703 3794.26001 117.070229 82428.5 117.09137 85534.078125 117.100021 2892.199951 119.085953 2502.01001 123.091316 2109.76001 129.070145 3175.879883 129.102646 2206.629883 131.085449 12065.419922 134.072876 3508.889893 144.09314 4411.089844 147.080872 5864.209961 159.089859 4964.5 159.116898 843982.875 159.15213 3112.600098 163.07518 6818.009766 177.127274 15062.280273 187.111969 3206.530029 205.122498 9200.120117 220.933929 2702.050049 231.140198 2806.51001 303.195251 70594.25 339.450348 1666.040039 348.610809 1943.140015 359.665741 1665.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016271760 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-11-5-4-6-17(21)12-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=YUZRYWLVGAONFH-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271760 SCANS=595 55.05497 1863.0 57.16658 1206.609985 58.878422 1284.369995 69.145729 1137.349976 78.320747 1215.319946 79.054871 2724.159912 81.066383 1880.609985 81.070618 25860.0 92.547699 2515.47998 92.554123 8474.610352 98.981041 1270.75 99.08107 13500.200195 105.070686 2445.909912 117.070213 24380.599609 117.091347 12395.179688 118.073158 2614.0 123.092003 4544.109863 124.095078 2068.530029 129.102539 2246.050049 131.085785 2016.410034 159.116928 183112.625 160.120132 21897.0 177.126968 2174.419922 234.174988 1631.959961 237.64534 1851.810059 272.783691 1628.300049 294.187561 2618.280029 303.195251 2746.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016271761 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-11-5-4-6-17(21)12-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=YUZRYWLVGAONFH-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271761 SCANS=596 53.78157 1171.199951 55.055111 3981.909912 57.034328 2966.030029 63.091061 1432.670044 74.834793 1574.920044 79.055008 17208.130859 81.070618 135906.0625 82.963852 1458.72998 84.272522 1995.530029 86.097237 1534.0 87.785393 1459.619995 90.977654 2133.110107 91.054802 5541.060059 92.551781 9295.129883 99.080978 105090.898438 105.07016 8752.75 107.0494 3605.889893 108.134933 1546.060059 115.054703 3794.26001 117.070229 82428.5 117.09137 85534.078125 117.100021 2892.199951 119.085953 2502.01001 123.091316 2109.76001 129.070145 3175.879883 129.102646 2206.629883 131.085449 12065.419922 134.072876 3508.889893 144.09314 4411.089844 147.080872 5864.209961 159.089859 4964.5 159.116898 843982.875 159.15213 3112.600098 163.07518 6818.009766 177.127274 15062.280273 187.111969 3206.530029 205.122498 9200.120117 220.933929 2702.050049 231.140198 2806.51001 303.195251 70594.25 339.450348 1666.040039 348.610809 1943.140015 359.665741 1665.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016271762 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-pentanol (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-5-6-7-12-21-18(20)14(4)15-8-10-16(11-9-15)17(19)13(2)3/h8-11,13-14,17,19H,5-7,12H2,1-4H3 INCHIAUX=OWOUBCHXJLCRDQ-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271762 SCANS=597 55.01878 16116.919922 55.053089 2109.639893 55.05521 21681.089844 57.070801 158816.578125 57.073689 4707.819824 59.04985 2771.340088 67.055061 46926.691406 67.058617 2488.570068 69.034103 2183.040039 69.070686 23312.050781 71.04982 5917.439941 71.086472 2628.909912 79.054962 37291.179688 81.034119 8055.649902 81.070557 77309.96875 81.074333 1368.26001 81.659401 2407.550049 83.049759 8858.620117 83.086182 27638.460938 84.08139 4082.909912 85.029007 4933.029785 85.065483 7278.930176 85.101707 4432.819824 91.054718 42159.640625 92.553284 17263.419922 93.070473 59918.621094 95.04969 64282.570312 95.086052 43312.808594 97.029007 6210.140137 97.065277 12412.94043 97.101624 8303.900391 98.096817 2639.879883 99.044518 6896.149902 99.081459 3002.889893 105.070251 55911.160156 107.0495 27984.410156 107.08593 51136.320312 109.06514 23776.669922 109.094643 3704.570068 109.101601 55713.03125 109.109093 2743.620117 111.044357 10396.469727 111.080673 16490.419922 113.060181 2884.409912 113.096443 6699.359863 117.070084 38488.601562 119.085701 34572.929688 121.065353 17154.580078 121.092667 2261.080078 121.101463 77815.242188 121.108322 1853.099976 123.080544 14347.919922 123.117104 28737.630859 125.059731 2812.209961 125.096367 12836.25 126.091408 21128.509766 127.075256 4440.209961 127.111893 208261.625 127.12571 3159.97998 128.10704 8810.780273 129.070084 7393.72998 131.085678 78192.390625 131.095551 4215.560059 131.2798 2105.820068 133.064896 22972.960938 133.101227 25012.630859 135.08046 12848.370117 135.116776 34586.78125 137.05925 5219.990234 137.096161 8039.02002 137.13205 3924.340088 138.0905 2899.719971 139.075317 26140.839844 139.111313 5866.459961 141.069748 2653.439941 143.085815 2981.679932 144.066666 2246.620117 145.064011 2428.209961 145.101181 52187.371094 147.080353 8410.030273 147.116852 56748.480469 149.023254 7453.740234 149.096161 285203.0625 149.132538 4194.209961 150.091431 7346.290039 151.075439 20883.210938 151.111465 5171.080078 153.091263 4953.22998 153.127518 4194.310059 155.086182 2583.409912 155.14296 4788.680176 156.101898 20798.880859 157.085938 5336.200195 159.116821 36987.121094 161.096054 6011.950195 161.132614 10095.780273 162.10379 7178.029785 163.074356 2925.22998 163.111633 65522.871094 163.1483 6590.72998 165.090836 7907.839844 165.12709 21575.359375 166.12265 31544.109375 167.107132 11330.889648 169.100372 4178.75 169.122147 12904.540039 169.158691 3354.169922 173.096161 6785.810059 173.132248 12900.110352 174.112747 19046.369141 175.096802 4509.819824 175.110794 5265.839844 177.091125 9736.139648 177.127151 27859.789062 178.098511 2489.280029 179.106888 7920.75 179.126755 4304.029785 179.142929 149449.6875 181.122406 6547.02002 181.158234 3004.070068 183.120041 3284.699951 183.13768 38128.941406 187.111389 6456.720215 191.106705 38122.609375 191.142914 9085.400391 193.122375 6003.200195 193.158707 9497.620117 194.154251 10078.639648 195.101562 3521.939941 195.138443 12945.969727 196.132858 2807.449951 201.127426 3882.419922 203.178986 2828.699951 205.122391 9411.55957 205.160248 2771.570068 207.137192 4209.939941 208.134003 2543.409912 209.117126 19867.470703 215.144547 2493.959961 215.179153 5885.439941 219.21077 8515.25 223.13237 5162.140137 229.194931 47484.621094 231.174606 9289.360352 231.210556 4268.430176 233.190201 15988.120117 239.179153 4652.430176 247.20549 736037.625 249.221146 3116.26001 251.199692 12589.0 257.190277 28574.710938 265.216034 21953.990234 274.216034 8415.959961 275.200439 369817.125 276.568146 2601.399902 292.226837 51720.621094 293.210876 204747.34375 293.259247 3538.669922 310.236084 5929.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016271763 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methyl-2-butanol (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-11(2)14(6)21-18(20)13(5)15-7-9-16(10-8-15)17(19)12(3)4/h7-14,17,19H,1-6H3 INCHIAUX=FTXNHPNGIBBUFD-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271763 SCANS=598 55.01878 16116.919922 55.053089 2109.639893 55.05521 21681.089844 57.070801 158816.578125 57.073689 4707.819824 59.04985 2771.340088 67.055061 46926.691406 67.058617 2488.570068 69.034103 2183.040039 69.070686 23312.050781 71.04982 5917.439941 71.086472 2628.909912 79.054962 37291.179688 81.034119 8055.649902 81.070557 77309.96875 81.074333 1368.26001 81.659401 2407.550049 83.049759 8858.620117 83.086182 27638.460938 84.08139 4082.909912 85.029007 4933.029785 85.065483 7278.930176 85.101707 4432.819824 91.054718 42159.640625 92.553284 17263.419922 93.070473 59918.621094 95.04969 64282.570312 95.086052 43312.808594 97.029007 6210.140137 97.065277 12412.94043 97.101624 8303.900391 98.096817 2639.879883 99.044518 6896.149902 99.081459 3002.889893 105.070251 55911.160156 107.0495 27984.410156 107.08593 51136.320312 109.06514 23776.669922 109.094643 3704.570068 109.101601 55713.03125 109.109093 2743.620117 111.044357 10396.469727 111.080673 16490.419922 113.060181 2884.409912 113.096443 6699.359863 117.070084 38488.601562 119.085701 34572.929688 121.065353 17154.580078 121.092667 2261.080078 121.101463 77815.242188 121.108322 1853.099976 123.080544 14347.919922 123.117104 28737.630859 125.059731 2812.209961 125.096367 12836.25 126.091408 21128.509766 127.075256 4440.209961 127.111893 208261.625 127.12571 3159.97998 128.10704 8810.780273 129.070084 7393.72998 131.085678 78192.390625 131.095551 4215.560059 131.2798 2105.820068 133.064896 22972.960938 133.101227 25012.630859 135.08046 12848.370117 135.116776 34586.78125 137.05925 5219.990234 137.096161 8039.02002 137.13205 3924.340088 138.0905 2899.719971 139.075317 26140.839844 139.111313 5866.459961 141.069748 2653.439941 143.085815 2981.679932 144.066666 2246.620117 145.064011 2428.209961 145.101181 52187.371094 147.080353 8410.030273 147.116852 56748.480469 149.023254 7453.740234 149.096161 285203.0625 149.132538 4194.209961 150.091431 7346.290039 151.075439 20883.210938 151.111465 5171.080078 153.091263 4953.22998 153.127518 4194.310059 155.086182 2583.409912 155.14296 4788.680176 156.101898 20798.880859 157.085938 5336.200195 159.116821 36987.121094 161.096054 6011.950195 161.132614 10095.780273 162.10379 7178.029785 163.074356 2925.22998 163.111633 65522.871094 163.1483 6590.72998 165.090836 7907.839844 165.12709 21575.359375 166.12265 31544.109375 167.107132 11330.889648 169.100372 4178.75 169.122147 12904.540039 169.158691 3354.169922 173.096161 6785.810059 173.132248 12900.110352 174.112747 19046.369141 175.096802 4509.819824 175.110794 5265.839844 177.091125 9736.139648 177.127151 27859.789062 178.098511 2489.280029 179.106888 7920.75 179.126755 4304.029785 179.142929 149449.6875 181.122406 6547.02002 181.158234 3004.070068 183.120041 3284.699951 183.13768 38128.941406 187.111389 6456.720215 191.106705 38122.609375 191.142914 9085.400391 193.122375 6003.200195 193.158707 9497.620117 194.154251 10078.639648 195.101562 3521.939941 195.138443 12945.969727 196.132858 2807.449951 201.127426 3882.419922 203.178986 2828.699951 205.122391 9411.55957 205.160248 2771.570068 207.137192 4209.939941 208.134003 2543.409912 209.117126 19867.470703 215.144547 2493.959961 215.179153 5885.439941 219.21077 8515.25 223.13237 5162.140137 229.194931 47484.621094 231.174606 9289.360352 231.210556 4268.430176 233.190201 15988.120117 239.179153 4652.430176 247.20549 736037.625 249.221146 3116.26001 251.199692 12589.0 257.190277 28574.710938 265.216034 21953.990234 274.216034 8415.959961 275.200439 369817.125 276.568146 2601.399902 292.226837 51720.621094 293.210876 204747.34375 293.259247 3538.669922 310.236084 5929.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016271764 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=l-carnitine-hydrochloride (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=caroboxyibuprofen.mzML:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271764 SCANS=599 54.1828 1873.160034 56.959869 1808.310059 57.034451 29746.919922 58.065891 23458.980469 59.071419 3549.300049 59.074081 10153.580078 59.812599 2090.98999 60.081699 469541.09375 60.084099 7196.72998 60.089951 2433.550049 62.453308 2100.629883 73.514977 2052.330078 84.960297 5979.319824 85.029114 464959.75 92.553719 3364.590088 102.091858 470613.40625 102.970711 3078.570068 103.025162 8592.129883 103.028214 7317.299805 103.039467 1404845.125 103.050919 7844.399902 103.053581 11679.589844 103.066429 2710.389893 107.858467 2539.209961 120.98114 2881.179932 121.05043 31379.539062 133.064377 5150.459961 133.965012 2275.23999 144.065536 2634.810059 162.053345 4616.5 162.067093 12363.959961 162.084137 22187.050781 162.090027 21838.529297 162.112534 4449080.5 162.123093 76096.546875 162.134186 27370.730469 162.140625 32974.878906 162.148727 12122.30957 162.16449 4606.720215 163.04921 2899.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016271765 PEPMASS=184.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=l-carnitine-hydrochloride (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=caroboxyibuprofen.mzML:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271765 SCANS=600 51.171551 1423.619995 57.435322 1267.97998 58.47723 1306.930054 92.549896 5897.439941 92.555817 3295.149902 125.01162 2332.350098 125.021149 93754.71875 125.02803 1451.349976 125.03064 2084.25 131.974365 3056.969971 132.976074 2071.25 143.03241 2381.72998 149.579773 1555.380005 166.048264 1752.02002 177.242035 1814.619995 184.094559 37583.96875 184.110474 3012.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016271766 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=naproxene_carnitine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(OC(C[N+](C)(C)C)CC(O)=O)[C@H](C1=CC2=CC=C(OC)C=C2C=C1)C INCHI=InChI=1S/C21H27NO5/c1-14(21(25)27-19(12-20(23)24)13-22(2,3)4)15-6-7-17-11-18(26-5)9-8-16(17)10-15/h6-11,14,19H,12-13H2,1-5H3/p+1/t14-,19?/m0/s1 INCHIAUX=XQYUSTVAKUEKTG-KTQQKIMGSA-O PUBMED=Naproxen_carnitine.mzML:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271766 SCANS=601 57.03442 51996.429688 60.07869 15142.370117 60.081661 268644.25 63.143829 8616.629883 67.506317 9390.330078 84.081444 27515.509766 85.018379 28519.539062 85.029053 4855463.0 85.032928 92849.140625 92.55368 19247.949219 103.039688 14387.700195 110.480057 10082.469727 115.767197 10161.400391 129.069412 12720.519531 129.078384 23826.859375 138.203506 10483.480469 142.077545 14798.55957 144.090302 13978.769531 144.101913 376127.9375 152.062073 15868.740234 153.06955 161454.46875 154.077667 197474.734375 155.085495 143356.9375 156.057037 16900.849609 157.064697 16648.550781 158.073318 49834.878906 165.805344 11531.950195 169.064682 27899.400391 170.07254 734208.4375 170.08757 23281.740234 171.080612 29539.179688 185.061386 50399.738281 185.096039 7995923.0 185.130432 41377.519531 198.293045 10118.610352 199.112259 13823.69043 216.078079 13972.230469 231.101456 1245525.625 315.122314 1004687.0 340.605042 11319.110352 346.283569 10219.480469 374.195953 3191568.75 374.230835 68690.617188 391.492157 11146.360352 END IONS BEGIN IONS TITLE=CCMSLIB00016271767 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=naproxene (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C([C@H](C1=CC2=CC=C(OC)C=C2C=C1)C)O INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 INCHIAUX=CMWTZPSULFXXJA-VIFPVBQESA-N PUBMED=Naproxen_carnitine.mzML:scan:2129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271767 SCANS=602 63.245781 12361.660156 92.553467 39249.660156 115.054268 133913.34375 128.062225 92580.179688 129.069946 145189.484375 141.06958 102574.34375 142.077454 182943.671875 143.049271 71253.726562 144.056244 24811.240234 145.064621 20657.679688 152.061584 132986.234375 153.069778 1102224.0 154.077621 1144255.0 154.090469 32196.230469 155.049179 54834.429688 155.07254 29850.009766 155.085434 798170.5 156.057434 117707.171875 157.064835 143251.296875 158.072601 686230.875 167.085526 21791.089844 169.064697 280293.3125 170.072479 4019567.75 171.080307 103224.96875 181.075607 131504.578125 184.087448 82637.382812 185.061264 141936.0625 185.06926 85562.453125 185.095978 21423350.0 185.130219 134406.421875 186.099701 81474.671875 198.067276 20305.130859 230.940521 24309.060547 231.064362 49861.660156 231.101303 762367.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016271768 PEPMASS=248.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=naproxene (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C([C@H](C1=CC2=CC=C(OC)C=C2C=C1)C)O INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 INCHIAUX=CMWTZPSULFXXJA-VIFPVBQESA-N PUBMED=Naproxen_carnitine.mzML:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271768 SCANS=603 54.575241 14273.830078 57.7747 28025.730469 58.09832 15734.549805 61.196079 18433.119141 62.79089 15447.879883 73.515762 17639.25 86.505272 16145.959961 87.162682 17507.0 89.634407 16090.370117 92.149803 15766.360352 92.553398 25131.220703 108.412033 17633.310547 115.053902 94887.179688 128.06218 71846.726562 129.069962 105042.28125 129.932541 17353.990234 141.069656 81105.21875 142.077621 130165.40625 143.049423 27854.289062 152.061584 85065.507812 153.05719 40748.398438 153.069855 969561.1875 154.077606 1031412.625 154.090378 30267.070312 155.050034 35263.269531 155.072357 28355.470703 155.08548 828828.125 156.057465 130926.023438 157.064377 126312.710938 157.101257 26745.800781 158.072632 745261.1875 159.080383 31529.410156 167.085571 23536.660156 169.06485 150265.703125 170.07254 3815168.25 171.080048 114908.40625 181.075607 90459.21875 183.080826 24467.099609 184.088776 46475.730469 185.014313 21585.839844 185.032196 56185.269531 185.061401 236266.390625 185.069107 161712.078125 185.096069 39816252.0 185.13063 259188.71875 185.150406 58793.25 185.168945 32798.46875 213.091141 45105.621094 216.075623 20348.609375 231.053986 57211.609375 231.063782 146162.921875 231.07196 39811.140625 231.101456 11099803.0 231.139648 65191.648438 231.149063 88250.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016271769 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Naproxen_carnitine.mzML:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271769 SCANS=604 57.03437 283271.59375 57.725739 12556.200195 58.063221 48622.328125 58.06636 424660.96875 59.07365 192326.703125 60.075378 61006.199219 60.081661 7502205.5 60.086529 29168.550781 60.088051 51512.679688 61.02932 46862.148438 66.044708 11103.669922 67.88221 10431.290039 71.250092 11927.540039 75.388893 13781.280273 83.061073 10457.339844 85.012352 15201.070312 85.018463 64986.261719 85.020561 53645.820312 85.02903 7881749.0 85.039757 48485.289062 86.097008 33849.109375 92.550797 38673.511719 98.380814 12380.19043 100.112778 15961.959961 102.077858 46894.269531 102.080978 52302.121094 102.086456 113579.65625 102.091797 7691921.0 103.017029 35408.429688 103.021103 63011.148438 103.025146 184134.703125 103.028412 153853.453125 103.034058 447250.40625 103.039398 24725412.0 103.050827 110017.289062 103.053719 137006.140625 103.065689 26645.169922 111.091888 28555.75 121.049889 28237.160156 123.092484 14062.040039 125.605911 22257.910156 154.134033 44231.421875 162.052139 63101.71875 162.059952 27882.650391 162.068008 107491.570312 162.076111 185321.90625 162.084381 625502.125 162.089966 538254.5625 162.112411 79658136.0 162.134628 333028.375 162.140747 524581.1875 162.149048 200661.734375 162.156448 78753.15625 162.164902 87506.773438 162.17363 18108.320312 162.179993 25623.990234 162.196426 21983.929688 162.323944 19939.619141 168.149963 17739.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016271770 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Naproxen_carnitine.mzML:scan:3211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271770 SCANS=605 54.401981 2105.280029 57.034351 14498.910156 58.06636 18430.039062 59.074131 7193.279785 60.081669 273237.34375 60.08419 2216.419922 60.682369 2147.570068 61.02916 2717.570068 74.722878 2175.0 85.02906 252367.359375 85.032951 5157.899902 92.552979 14300.009766 95.979782 2432.560059 102.084679 5030.859863 102.091797 276642.0625 103.039421 882432.1875 103.053078 3909.139893 104.50061 2197.169922 108.510818 2227.429932 121.049789 12312.790039 136.08049 2248.23999 144.065353 5508.290039 162.053772 2909.159912 162.059341 4128.25 162.084183 26080.039062 162.089996 20915.439453 162.112457 4022586.5 162.134369 23450.839844 162.140701 26502.050781 162.148651 10273.049805 162.156693 6094.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016271771 PEPMASS=184.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Naproxen_carnitine.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271771 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271771 SCANS=606 55.055069 1680.310059 55.75388 1166.180054 57.558491 1201.26001 58.065929 4356.049805 58.274158 1171.300049 67.054947 5426.009766 68.05027 30836.009766 69.070747 2973.97998 70.065758 2116.800049 77.132568 1397.180054 79.054863 11011.280273 79.145973 1286.589966 80.050056 5912.140137 81.058052 11124.900391 81.070572 17470.609375 82.065788 118186.3125 83.049782 5444.660156 83.061142 4651.080078 84.081757 2387.179932 85.076508 1486.319946 86.096977 3536.620117 91.054893 5487.200195 92.551849 6531.02002 93.070427 20506.480469 94.065659 66991.132812 94.071777 2552.5 95.049591 5166.870117 95.064537 1965.27002 95.073471 123772.09375 96.045067 2623.929932 96.081398 8741.349609 97.065193 2835.219971 108.081139 286444.1875 109.088966 101103.859375 110.081207 4234.200195 110.096771 609278.25 110.112579 4895.370117 111.044487 11202.709961 111.092049 16489.650391 113.071312 3927.370117 114.964394 1525.380005 120.081177 6791.279785 121.076157 13240.650391 121.12307 2052.129883 122.060287 5048.279785 122.084229 27690.25 123.068039 5854.379883 123.092178 19898.210938 125.071159 2160.899902 126.091187 1896.76001 128.107025 6507.180176 129.102554 2266.340088 136.075729 3961.060059 136.099854 2594.540039 138.091324 757054.875 139.086288 15797.490234 141.102005 3026.800049 142.134094 9065.280273 155.609528 1615.540039 156.101883 423494.34375 156.150085 4118.580078 166.086197 401598.4375 166.114868 2687.100098 167.105042 2723.340088 167.117752 29120.109375 168.120911 1513.130005 170.164963 28079.619141 175.121841 1460.119995 184.077148 3032.169922 184.096695 41197.828125 184.110565 13837.570312 184.12883 2656.169922 188.126541 1578.880005 198.159973 3168.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016271772 PEPMASS=439.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=diclofenac_carnitine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(OC(C[N+](C)(C)C)CC(O)=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 INCHI=InChI=1S/C21H24Cl2N2O4/c1-25(2,3)13-15(12-19(26)27)29-20(28)11-14-7-4-5-10-18(14)24-21-16(22)8-6-9-17(21)23/h4-10,15,24H,11-13H2,1-3H3/p+1 INCHIAUX=HHPLFEDTCBVNFP-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271772 SCANS=607 53.761608 10573.469727 57.03437 43778.921875 59.073711 7574.629883 59.169842 7239.169922 60.07864 10242.719727 60.08165 245637.0625 84.081367 33868.539062 85.02903 1626040.375 85.032967 31374.619141 89.000969 10473.629883 92.549042 24326.359375 92.555443 17378.269531 102.0914 10404.660156 103.039307 80810.523438 129.078659 25958.140625 144.090454 14203.150391 144.101852 290858.9375 162.098801 14096.629883 162.112411 295672.65625 171.971298 17151.410156 179.073486 15067.469727 180.080902 53861.070312 208.075302 28260.019531 214.000702 13063.370117 214.041656 3182840.5 214.994446 13018.0 215.049423 4628486.0 215.083527 20967.839844 215.092499 31525.449219 234.435272 9247.200195 243.044373 10411.040039 247.619629 9584.44043 250.018234 2511799.25 251.019821 7611.0 278.013153 1487142.875 296.024017 216858.3125 380.044434 422243.34375 380.093353 17547.560547 439.118286 1985853.375 439.1633 36662.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016271773 PEPMASS=461.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=diclofenac_carnitine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(OC(C[N+](C)(C)C)CC(O)=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 INCHI=InChI=1S/C21H24Cl2N2O4/c1-25(2,3)13-15(12-19(26)27)29-20(28)11-14-7-4-5-10-18(14)24-21-16(22)8-6-9-17(21)23/h4-10,15,24H,11-13H2,1-3H3/p+1 INCHIAUX=HHPLFEDTCBVNFP-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271773 SCANS=608 58.065819 4074.350098 60.624119 1299.790039 65.987831 1690.140015 66.107643 1391.219971 66.817886 1650.52002 72.081444 2651.449951 74.711678 1544.050049 84.081306 3164.110107 86.096848 5139.290039 92.548103 4159.450195 92.554268 6694.52002 100.112167 3541.179932 105.227722 1676.73999 107.010536 4064.02002 129.092316 3269.189941 129.10228 75261.710938 129.110519 1401.280029 129.112106 2619.409912 166.083389 2767.939941 178.703445 1858.630005 187.508804 1927.180054 191.381836 1842.22998 192.577881 1731.810059 206.137726 1914.459961 269.048279 1899.01001 290.014191 7994.990234 299.995148 4202.310059 318.005249 2697.889893 333.054749 6804.850098 333.318451 1818.310059 390.112823 2362.330078 402.026672 56322.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016271774 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=diclofenac (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1)=O INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N PUBMED=Diclofena_carnitine.mzML:scan:2931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271774 SCANS=609 53.509701 3118.300049 53.761551 4260.569824 57.937721 1343.680054 62.21767 1381.869995 62.50386 1721.599976 91.803429 1782.209961 92.218353 1687.26001 92.549637 9617.839844 92.55584 3058.459961 110.972816 1829.849976 112.684319 1751.709961 119.439453 1627.359985 133.047775 2649.330078 168.435501 1823.569946 171.971359 5828.600098 172.974503 5146.720215 178.065353 3136.830078 179.073334 8175.430176 180.080521 36610.339844 181.084396 6311.259766 194.724487 1973.630005 201.900558 1661.819946 203.03038 8152.379883 209.079163 14902.94043 213.537109 2554.860107 213.975082 2665.790039 213.999405 11988.55957 214.041672 1658104.875 214.074738 8869.05957 214.084534 13104.330078 214.98201 3484.550049 215.006577 11562.700195 215.014633 8395.049805 215.049362 1801305.125 215.083527 10205.610352 215.092697 13523.669922 215.129089 2289.449951 215.55957 2018.810059 216.052963 17693.869141 220.033188 1967.099976 230.01767 3504.050049 231.026062 4601.689941 243.03978 23944.070312 244.04808 4151.580078 250.018234 646335.125 251.021454 3766.560059 278.013062 80115.21875 278.043854 3283.419922 279.016541 191586.234375 295.986877 11131.530273 296.023468 18239.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016271775 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:3417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271775 SCANS=610 54.726688 1367.609985 56.767529 1291.219971 57.034309 6284.899902 58.063881 1565.359985 58.066341 6505.439941 59.073952 4472.220215 60.081619 145602.109375 60.086121 2656.51001 83.191788 1554.150024 85.028992 161952.09375 89.889153 1505.719971 90.786743 1394.810059 92.548691 2422.02002 92.553719 2623.409912 99.441589 1742.640015 102.086731 3419.540039 102.091728 145173.046875 103.039352 488356.53125 121.04985 8898.349609 121.063553 2665.649902 144.065094 3926.870117 144.808777 2025.349976 162.075821 6155.52002 162.084137 12639.620117 162.112335 2038101.25 162.134537 10608.089844 162.140503 12874.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016271776 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:3175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271776 SCANS=611 54.036098 1189.060059 57.034409 7673.560059 58.06361 2498.320068 58.06638 8259.790039 59.07407 3797.209961 59.310921 1255.800049 60.077171 1963.920044 60.081669 132993.109375 60.084122 1043.609985 60.097 1261.819946 63.445808 1479.469971 64.005638 1408.530029 73.26194 1522.849976 76.481956 1371.0 80.221336 1234.930054 85.029053 126735.90625 91.910477 1468.349976 92.548958 5990.549805 92.555328 3508.370117 98.246033 1417.98999 102.091766 130927.546875 103.039413 410018.34375 110.114868 1404.949951 110.680099 1688.51001 121.049698 6404.080078 144.06546 2889.570068 162.052765 2346.719971 162.084381 11696.919922 162.112427 1876474.125 162.134201 7715.850098 162.140854 13464.099609 162.164932 2133.100098 182.693604 1587.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016271777 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271777 SCANS=612 57.034401 624823.5625 58.06337 176902.140625 58.06641 631799.1875 59.074211 368236.90625 60.081661 12050690.0 61.02924 109065.71875 68.179169 84252.320312 85.029053 11575706.0 92.553062 177527.6875 102.084679 179706.4375 102.091782 12374901.0 103.021172 168062.953125 103.039383 40032020.0 103.053581 249584.921875 119.310493 92246.179688 121.049858 306064.90625 162.052795 139899.859375 162.075897 404386.71875 162.08432 951349.0625 162.112396 154234576.0 162.134079 662403.9375 162.140839 1113220.5 162.164398 199077.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016271778 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:3540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271778 SCANS=613 54.779629 1324.27002 57.034309 8072.589844 58.066391 6257.25 59.074089 4003.080078 60.08165 140660.875 60.08416 1575.589966 61.029362 1425.5 70.255203 1288.329956 74.903816 1382.209961 85.021431 1658.780029 85.029007 132160.921875 92.072777 1275.339966 92.548897 2792.23999 92.554848 2392.629883 94.425941 1143.380005 102.091759 140284.078125 103.039383 433961.625 106.683441 1599.689941 109.058281 1412.130005 121.050049 9669.669922 121.063469 3394.949951 144.065063 2403.97998 162.053833 1986.130005 162.058319 1513.130005 162.075974 4902.089844 162.084229 11898.530273 162.112396 1911779.125 162.134247 10061.349609 162.140656 12189.599609 162.156525 2780.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016271779 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:3721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271779 SCANS=614 51.628349 985.950012 57.034328 2244.01001 57.170879 870.109985 58.066021 2120.669922 60.081669 35364.460938 60.38176 879.820007 60.46064 876.289978 84.081497 2181.659912 85.023888 1754.599976 85.029022 34169.261719 92.548759 2808.370117 92.554718 2663.72998 98.097069 1601.920044 102.091789 36306.890625 103.032372 2412.360107 103.039413 118684.242188 103.04483 1715.910034 117.055168 2292.429932 121.049973 4204.899902 125.008591 1102.910034 133.064636 3658.51001 144.065048 2955.800049 144.101746 6432.859863 162.054428 2603.620117 162.067062 1695.0 162.112427 546857.1875 162.141006 3795.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016271780 PEPMASS=184.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271780 SCANS=615 58.066109 10266.419922 58.311371 4158.120117 86.097054 6519.600098 92.552887 10493.25 102.091812 81518.101562 109.050323 10934.75 121.122528 8730.080078 124.980629 9871.669922 124.996727 23647.279297 125.001984 79776.828125 125.005989 63143.160156 125.021057 9913124.0 125.036423 48644.890625 125.040131 68923.65625 125.045982 23930.5 125.050682 14398.980469 125.056557 9361.919922 143.02005 10911.969727 143.031448 268885.53125 154.133011 7659.859863 155.141739 6637.069824 162.112747 7019.339844 166.047501 31595.640625 184.02179 6931.140137 184.060165 27654.419922 184.068146 20312.289062 184.094345 3853676.0 184.128021 21954.880859 184.142059 58421.078125 204.189346 6144.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016271781 PEPMASS=338.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_cytosine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc[nH]c(=O)n1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H16FN3O2/c1-12(18(24)22-17-9-10-21-19(25)23-17)14-7-8-15(16(20)11-14)13-5-3-2-4-6-13/h2-12H,1H3,(H2,21,22,23,24,25) INCHIAUX=MCSSZGMHSGCBMW-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271781 SCANS=616 61.024429 1162.72998 61.231258 1274.849976 89.950638 1398.329956 92.553078 3408.189941 95.02449 3200.870117 96.728493 1680.839966 97.555061 1546.599976 112.05072 255309.703125 117.070351 2518.939941 121.064812 2720.850098 123.840523 1621.5 160.075287 8519.179688 177.069153 3265.040039 178.077286 28653.039062 179.085159 53923.089844 183.059845 9582.330078 184.067856 21461.390625 197.076065 10058.860352 199.091446 177328.9375 203.081665 6723.450195 213.042542 1721.050049 232.09552 2468.600098 263.064453 1480.25 275.10318 4211.419922 338.128357 10265.889648 338.306091 4651.589844 338.343323 1842.130005 338.381165 1851.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016271782 PEPMASS=360.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_cytosine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc[nH]c(=O)n1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H16FN3O2/c1-12(18(24)22-17-9-10-21-19(25)23-17)14-7-8-15(16(20)11-14)13-5-3-2-4-6-13/h2-12H,1H3,(H2,21,22,23,24,25) INCHIAUX=MCSSZGMHSGCBMW-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271782 SCANS=617 91.054512 2654.97998 92.553497 2452.73999 100.875313 1595.890015 117.070053 5067.140137 123.183067 1429.880005 134.032364 7017.140137 139.378906 1390.319946 163.104706 1462.349976 199.092331 7626.620117 200.094574 2713.850098 205.960907 1661.380005 360.110657 61456.550781 360.324188 2084.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016271783 PEPMASS=329.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(N)=O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FN2O2/c1-13(19(24)22-11-5-8-18(21)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H2,21,23)(H,22,24) INCHIAUX=XDPBSHYRDOQDHN-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271783 SCANS=618 51.580811 1462.839966 52.959438 1134.300049 65.559273 1506.569946 69.034279 2478.449951 85.076523 28050.300781 86.049797 3215.860107 86.060547 510499.53125 92.549683 2584.639893 98.512787 1539.079956 100.494781 1634.109985 103.087143 4360.450195 108.247772 1709.199951 108.839706 1565.550049 121.044563 2919.959961 137.708694 1495.98999 144.081009 1982.359985 171.060638 4583.359863 177.069717 5868.839844 178.077347 56728.109375 179.08519 120455.546875 183.060242 21136.660156 184.067963 45769.359375 197.076004 25976.130859 197.094284 3393.0 199.054688 2515.290039 199.091431 492652.21875 212.337234 1797.650024 312.138306 4314.410156 326.052277 1659.069946 329.164368 6822.549805 329.323792 2753.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271784 PEPMASS=329.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(N)=O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FN2O2/c1-13(19(24)22-11-5-8-18(21)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H2,21,23)(H,22,24) INCHIAUX=XDPBSHYRDOQDHN-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:1950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271784 SCANS=619 51.278042 1178.920044 54.025101 1185.780029 60.299099 1306.26001 69.647697 1278.619995 85.076508 41753.691406 86.060509 108421.882812 86.065163 1661.160034 92.55262 3778.22998 103.086823 22465.009766 115.855583 1441.280029 144.080612 1953.329956 162.915588 1347.619995 177.06929 2650.050049 178.077087 19784.75 179.085098 53413.339844 179.456329 1531.680054 181.337326 1522.47998 183.060287 8893.240234 184.067902 22508.429688 197.075897 11698.610352 197.092407 2733.679932 199.091354 244389.734375 284.143768 82344.859375 301.170044 5082.399902 312.141052 1879.900024 329.164978 10002.769531 329.321106 3384.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016271785 PEPMASS=314.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_2-methylbutylamine (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H24FNO/c1-4-14(2)13-22-20(23)15(3)17-10-11-18(19(21)12-17)16-8-6-5-7-9-16/h5-12,14-15H,4,13H2,1-3H3,(H,22,23) INCHIAUX=VONPLUVCLZGWPZ-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:3073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271785 SCANS=620 62.379711 26697.439453 68.479187 33408.449219 71.082588 52341.929688 71.086197 740643.1875 78.546173 77696.367188 81.852341 31489.570312 86.096611 40770.21875 88.112579 2512108.0 88.117302 42552.410156 92.547661 76330.546875 92.553963 170481.03125 94.104134 36340.179688 94.86779 34887.660156 97.292313 42029.019531 101.019043 32900.648438 103.05439 40251.519531 114.12796 111918.796875 121.044838 125689.789062 125.234207 34046.441406 153.069641 201316.484375 159.060211 65116.96875 165.069794 66194.578125 166.077652 76994.046875 166.803589 36040.210938 170.052612 44464.03125 171.060349 95552.070312 173.075684 164974.40625 177.06958 278404.9375 178.077423 1914858.0 179.085236 5268495.5 183.060013 715145.625 184.054871 50814.691406 184.067993 2043881.625 195.079758 48839.070312 196.06723 56594.078125 197.057922 60098.628906 197.075958 1251159.625 197.096008 265451.53125 198.083435 59387.941406 199.01033 40674.210938 199.042358 82126.023438 199.053513 245605.375 199.060898 216788.234375 199.091476 33957800.0 199.121948 163468.53125 199.129837 238427.078125 199.140778 81693.703125 201.107254 47249.820312 211.078201 55783.519531 226.102295 84541.171875 227.086548 52909.550781 243.986877 39295.300781 244.112808 2546944.25 272.14502 161350.703125 314.190704 26101890.0 314.334198 56340.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016271786 PEPMASS=329.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CCCN)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FN2O2/c1-13(19(24)22-18(23)8-5-11-21)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,21H2,1H3,(H,22,23,24) INCHIAUX=JFCFTZHIUVZLQF-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271786 SCANS=621 51.580811 1462.839966 52.959438 1134.300049 65.559273 1506.569946 69.034279 2478.449951 85.076523 28050.300781 86.049797 3215.860107 86.060547 510499.53125 92.549683 2584.639893 98.512787 1539.079956 100.494781 1634.109985 103.087143 4360.450195 108.247772 1709.199951 108.839706 1565.550049 121.044563 2919.959961 137.708694 1495.98999 144.081009 1982.359985 171.060638 4583.359863 177.069717 5868.839844 178.077347 56728.109375 179.08519 120455.546875 183.060242 21136.660156 184.067963 45769.359375 197.076004 25976.130859 197.094284 3393.0 199.054688 2515.290039 199.091431 492652.21875 212.337234 1797.650024 312.138306 4314.410156 326.052277 1659.069946 329.164368 6822.549805 329.323792 2753.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271787 PEPMASS=329.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CCCN)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FN2O2/c1-13(19(24)22-18(23)8-5-11-21)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,21H2,1H3,(H,22,23,24) INCHIAUX=JFCFTZHIUVZLQF-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:1950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271787 SCANS=622 51.278042 1178.920044 54.025101 1185.780029 60.299099 1306.26001 69.647697 1278.619995 85.076508 41753.691406 86.060509 108421.882812 86.065163 1661.160034 92.55262 3778.22998 103.086823 22465.009766 115.855583 1441.280029 144.080612 1953.329956 162.915588 1347.619995 177.06929 2650.050049 178.077087 19784.75 179.085098 53413.339844 179.456329 1531.680054 181.337326 1522.47998 183.060287 8893.240234 184.067902 22508.429688 197.075897 11698.610352 197.092407 2733.679932 199.091354 244389.734375 284.143768 82344.859375 301.170044 5082.399902 312.141052 1879.900024 329.164978 10002.769531 329.321106 3384.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016271788 PEPMASS=403.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_serotonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C25H23FN2O2/c1-16(18-7-9-21(23(26)13-18)17-5-3-2-4-6-17)25(30)27-12-11-19-15-28-24-10-8-20(29)14-22(19)24/h2-10,13-16,28-29H,11-12H2,1H3,(H,27,30) INCHIAUX=RWRSAYHAZBVTII-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271788 SCANS=623 57.56424 1936.949951 58.065739 2308.709961 67.042297 5608.700195 69.070473 5564.77002 72.081306 4975.290039 77.435913 2092.219971 77.723198 2276.100098 79.054558 2465.060059 84.081268 4060.959961 86.096947 52478.851562 91.054527 8379.089844 92.551361 13592.280273 93.419388 2108.76001 94.042282 3185.659912 95.464828 2379.159912 103.054649 7011.080078 105.070152 33681.820312 105.590698 1899.619995 106.064346 2578.939941 115.054352 148088.578125 117.057449 81996.703125 117.069771 22669.339844 118.06514 8481.179688 118.072884 3274.949951 121.044762 8287.230469 130.050415 3438.330078 130.064499 13940.959961 130.623917 2289.97998 131.049088 9263.980469 131.072876 8985.219727 132.043915 2507.01001 132.080658 313004.375 133.053238 6689.27002 133.06456 59127.429688 134.059631 15642.490234 142.065063 55127.070312 143.048889 5290.560059 143.072662 26180.929688 144.056778 4318.72998 145.050919 3241.879883 146.060455 18695.490234 146.116959 16911.869141 148.075562 24846.789062 153.069 3547.0 156.175201 4118.839844 159.068115 50776.140625 160.023148 7107.100098 160.039688 13337.870117 160.047668 35750.519531 160.053909 26916.919922 160.075424 5792710.5 160.097351 34323.878906 160.103119 40409.199219 160.111023 13192.80957 166.078552 4057.870117 168.174957 3192.820068 169.097137 4600.0 170.189926 6340.129883 171.059662 8707.349609 172.07576 3164.540039 173.082947 4693.75 175.086243 3911.659912 177.070053 25634.390625 177.101929 77038.570312 177.113541 1802.170044 178.077332 169654.359375 179.085175 306285.5625 182.192139 2889.030029 183.060043 60919.519531 184.067947 134148.171875 184.206329 6248.450195 184.807587 2824.379883 186.054092 5445.72998 186.091278 3411.570068 187.062439 23363.400391 188.070511 4997.149902 196.068237 3318.830078 196.205643 6727.810059 197.075943 75850.210938 197.09552 8537.530273 198.082657 3893.040039 199.054001 16335.900391 199.091446 1028049.0625 210.219131 3394.949951 211.09111 2859.689941 214.086212 6331.569824 225.105896 4718.560059 233.259949 4112.25 244.11322 39623.71875 270.128326 32463.189453 312.1745 23726.429688 328.111267 4100.640137 342.129456 2695.320068 344.144409 4641.180176 353.120483 3286.25 358.11908 3719.469971 358.159576 42876.878906 368.14267 10395.519531 372.196198 4399.240234 374.153351 9360.450195 386.154175 158436.875 386.195831 2364.530029 403.180786 61351.480469 403.261505 3480.5 403.320587 3876.76001 403.414917 12939.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016271789 PEPMASS=330.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO3/c1-13(19(24)21-11-5-8-18(22)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,24)(H,22,23) INCHIAUX=LHLFIBBLXOUKEB-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271789 SCANS=624 50.463558 1378.290039 69.03418 3432.899902 73.650703 1508.76001 75.504463 1361.569946 86.060547 249033.03125 87.044571 17980.990234 91.054573 5537.060059 92.552162 4334.450195 93.297211 1517.439941 104.070869 33693.941406 116.051933 1365.290039 116.070282 2210.01001 117.069969 4927.209961 121.044777 2456.169922 153.069824 1996.790039 154.143951 1622.73999 158.963699 2091.98999 168.789001 1468.0 171.060425 4165.430176 171.282715 1451.98999 177.069992 6895.370117 178.077301 59093.621094 179.08519 117490.726562 183.059998 21703.259766 184.067963 44201.699219 191.633957 1427.130005 197.076324 23840.859375 197.095001 2319.689941 199.053757 2836.800049 199.091415 455005.59375 200.094742 4295.560059 253.1017 2913.219971 268.148834 2894.77002 289.060516 7719.609863 294.243805 1826.530029 330.149902 4573.0 330.29892 3305.370117 338.787445 1612.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271790 PEPMASS=330.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO3/c1-13(19(24)21-11-5-8-18(22)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,24)(H,22,23) INCHIAUX=LHLFIBBLXOUKEB-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271790 SCANS=625 55.368469 1109.560059 56.071751 1099.709961 62.060619 3142.98999 67.875816 1672.540039 84.081238 1520.829956 86.060577 110975.703125 86.096863 1783.619995 90.97715 2763.699951 91.054657 8345.30957 92.552589 3018.469971 104.071037 12429.19043 110.572479 1482.5 117.069748 6015.560059 152.321594 1437.160034 158.964066 3771.439941 178.077332 5898.77002 179.085403 8019.209961 182.067154 1294.619995 183.059479 2513.439941 184.067917 2931.439941 187.612076 1361.900024 197.075317 2030.920044 199.091537 27078.490234 211.714752 1570.150024 220.934708 1553.699951 268.148163 3103.77002 289.061096 12619.570312 330.300812 4624.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016271791 PEPMASS=352.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO3/c1-13(19(24)21-11-5-8-18(22)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,24)(H,22,23) INCHIAUX=LHLFIBBLXOUKEB-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271791 SCANS=626 53.506111 1126.079956 55.05518 1411.430054 57.791969 1255.51001 69.07032 2518.340088 78.968033 1249.469971 86.060539 1449.780029 91.054863 2109.959961 92.550484 3010.27002 101.895576 1341.199951 108.04187 1862.540039 116.107201 1747.849976 117.069672 3508.719971 121.064667 1921.819946 127.038551 4110.549805 130.269287 1602.859985 136.996017 1469.459961 140.607101 1551.23999 155.034012 3052.290039 168.734634 1454.98999 180.976166 2926.620117 267.077789 3671.320068 352.130219 12670.490234 352.329315 1801.97998 352.392792 8128.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016271792 PEPMASS=348.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_phenylethylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1ccccc1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C23H22FNO/c1-17(23(26)25-15-14-18-8-4-2-5-9-18)20-12-13-21(22(24)16-20)19-10-6-3-7-11-19/h2-13,16-17H,14-15H2,1H3,(H,25,26) INCHIAUX=PGUSXKIXCNQISP-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:3055 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271792 SCANS=627 51.02404 48597.539062 53.039299 41048.089844 66.980324 18475.019531 70.016273 15812.910156 70.546188 16358.929688 72.621964 17423.970703 73.224533 15208.169922 77.038773 163728.25 79.054802 1124088.25 79.05957 29441.029297 91.054901 28919.880859 92.549553 157025.375 92.555946 45589.109375 95.049538 453812.53125 96.362793 20578.410156 103.05452 1380820.375 105.035027 28438.560547 105.046013 93000.960938 105.05555 243423.546875 105.058487 227201.84375 105.070137 33514226.0 105.081589 139001.421875 105.084961 234346.421875 105.089043 92849.710938 105.097878 22620.919922 105.101044 41674.980469 115.054176 22078.509766 120.08065 120287.71875 121.044838 222598.390625 122.078346 114082.898438 122.096451 15712507.0 122.115059 101862.421875 122.135338 26745.119141 133.044708 46207.210938 146.0961 57310.378906 148.111618 29315.820312 152.06189 41905.929688 153.069489 185231.453125 159.059891 174068.328125 165.069641 91898.1875 166.07756 117161.4375 170.052567 50066.570312 171.060059 260961.75 173.075867 50159.980469 176.062546 35264.628906 177.069595 672775.0625 178.064621 63805.890625 178.077332 4586979.5 179.052933 87124.703125 179.085175 10168574.0 183.043304 38944.339844 183.047516 29429.730469 183.060059 1677330.125 184.055069 57887.199219 184.067932 4157560.0 195.080521 84201.320312 196.068466 64238.730469 197.076172 1869761.625 197.095749 318864.9375 198.084015 56675.988281 199.000931 27475.119141 199.006729 28021.710938 199.021194 53618.949219 199.031677 69687.609375 199.042023 113199.453125 199.053375 382370.5625 199.061157 364263.5625 199.0914 47800852.0 199.122314 174346.921875 199.130096 299076.5 199.140869 121274.867188 199.151611 41675.921875 199.163376 18458.080078 199.17218 39655.769531 207.091644 68396.226562 244.112549 98792.21875 270.128265 31161.900391 283.729126 19567.140625 348.174988 8478150.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271793 PEPMASS=387.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_tryptamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccccc12)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C25H23FN2O/c1-17(19-11-12-21(23(26)15-19)18-7-3-2-4-8-18)25(29)27-14-13-20-16-28-24-10-6-5-9-22(20)24/h2-12,15-17,28H,13-14H2,1H3,(H,27,29) INCHIAUX=GXIZNBMHCQWRLI-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:3042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271793 SCANS=628 51.023861 123810.15625 63.023911 129582.101562 77.039742 293266.75 78.296509 148007.15625 78.582657 144538.875 89.038918 221127.34375 91.05484 561958.375 92.548378 306333.5 103.054527 1167438.0 115.054161 2241535.0 117.057999 792095.8125 117.069946 12837441.0 117.076492 222302.296875 118.065086 1305491.5 121.044807 633631.625 127.054413 336622.78125 128.049454 546983.6875 128.061813 551565.0625 130.064743 460014.78125 132.080688 2692803.25 142.065491 371779.8125 143.072815 9110593.0 144.043015 509912.625 144.050247 1000383.25 144.056854 3078794.0 144.061691 2346176.25 144.080551 456344384.0 144.09935 2821636.0 144.104065 3690881.25 144.11113 1211183.25 144.117157 592776.125 144.124969 504502.5 144.137222 240956.125 145.064453 3364945.5 146.059677 433984.0 149.761856 202141.9375 152.06131 193046.09375 153.069534 528351.0625 155.059906 2597065.5 156.080536 204824.03125 159.06041 508031.3125 159.090622 294015.96875 160.07576 238591.9375 161.106995 6915059.0 166.077377 371314.78125 170.060684 272644.96875 171.05928 470798.40625 171.068542 493139.6875 172.075912 358704.0625 177.069397 1790379.375 178.077347 12405836.0 179.085144 23399272.0 179.101654 287771.96875 183.059982 4044442.75 184.067917 9549863.0 185.075638 278930.53125 196.068314 465451.78125 197.075775 4892694.0 197.095459 498841.875 198.082458 280581.375 199.053787 1758421.375 199.09137 79905920.0 199.129395 584918.8125 225.106445 354683.03125 228.118607 182559.46875 244.112732 6175376.5 270.128296 1857267.0 312.118164 322964.34375 314.105255 162886.296875 326.13385 356927.375 328.148346 459759.9375 342.129456 176946.25 342.165009 1625516.375 355.133209 256523.578125 358.159546 497863.59375 370.15918 10074309.0 370.198517 199009.265625 387.18576 4525952.5 END IONS BEGIN IONS TITLE=CCMSLIB00016271794 PEPMASS=404.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_tryptamine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccccc12)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C25H23FN2O/c1-17(19-11-12-21(23(26)15-19)18-7-3-2-4-8-18)25(29)27-14-13-20-16-28-24-10-6-5-9-22(20)24/h2-12,15-17,28H,13-14H2,1H3,(H,27,29) INCHIAUX=GXIZNBMHCQWRLI-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:3053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271794 SCANS=629 50.016651 3521.02002 55.054878 5459.540039 59.380562 3994.939941 63.03075 4555.52002 66.633453 4899.529785 69.070374 5587.859863 77.039253 5315.540039 79.055 8485.480469 81.070717 12327.410156 91.054657 12271.980469 92.551163 22847.740234 95.086143 7017.649902 97.065483 5633.060059 103.054337 13878.5 104.957542 5372.209961 105.069649 7582.189941 107.086067 10534.129883 115.05423 33835.800781 117.057068 18441.660156 117.069931 207086.65625 118.064987 37833.878906 121.045219 8618.410156 121.065002 11038.540039 122.1567 5054.649902 125.096062 16951.230469 127.311119 5542.209961 128.049255 9626.669922 128.061844 8012.279785 130.064606 10189.589844 132.080215 54753.648438 143.072784 131972.890625 143.106598 102111.320312 144.028488 7270.910156 144.036957 10117.860352 144.050232 20654.669922 144.056885 80234.773438 144.061752 52165.558594 144.080597 10767930.0 144.099426 71242.289062 144.104034 77528.9375 144.111115 31578.109375 144.11731 15586.19043 144.124619 4954.029785 144.130203 9758.259766 145.064407 43267.570312 145.083374 7456.370117 155.060013 31952.320312 159.091614 10609.480469 160.07605 6278.779785 161.093521 13204.620117 161.107071 340620.0 170.096848 6267.089844 171.06839 14943.919922 172.075546 7391.080078 176.979599 6926.970215 177.069382 21764.189453 178.077301 192647.109375 179.085114 451128.40625 183.059784 68807.5 184.067932 157394.53125 185.076355 7726.930176 197.076141 103479.203125 197.095688 18593.730469 198.081314 8740.05957 199.054428 31796.089844 199.091415 1770156.0 200.094254 7780.370117 225.246384 6163.77002 234.248001 6626.759766 244.112686 192089.421875 254.283875 8184.140137 270.128143 51006.578125 282.127716 13960.25 312.1185 7651.089844 328.14975 8896.299805 342.129639 6163.47998 342.164337 33641.859375 355.13504 7005.600098 358.159332 20240.109375 366.194153 7729.819824 370.159454 369993.75 386.168182 5867.27002 387.185791 1214492.5 404.387085 12910.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016271795 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271795 SCANS=630 53.478191 1359.709961 55.018349 2530.5 57.034142 4177.0 58.513828 1737.27002 69.033737 1999.780029 71.013206 2780.649902 73.02874 3211.820068 74.867027 1901.180054 82.040466 1983.430054 85.02877 6560.209961 91.054497 7468.810059 92.550583 7428.319824 93.630547 1857.410034 102.127777 7414.109863 109.050941 9444.900391 110.035011 45346.679688 115.039177 2764.110107 128.04541 48778.328125 130.159409 4732.5 131.162231 2737.27002 133.049042 6925.290039 134.045868 6885.0 135.029953 48422.28125 136.014038 2154.419922 152.000717 4236.089844 152.023605 8645.969727 152.030762 28390.25 152.036057 25107.089844 152.056396 4164014.0 152.076309 21186.380859 152.082016 26542.970703 152.089508 10265.870117 152.104218 4852.540039 153.040314 392576.5 154.024292 6492.459961 178.804977 2035.839966 225.145737 3761.77002 284.164581 2304.889893 284.257751 4697.009766 284.300079 1837.709961 284.32782 9044.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016271796 PEPMASS=306.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271796 SCANS=631 72.001953 1577.589966 74.052834 1216.430054 81.070137 1257.040039 91.054337 2627.550049 92.548927 2304.01001 92.553978 2192.469971 130.158829 2486.370117 154.790085 1469.660034 174.038315 494113.53125 174.068436 2100.209961 192.04866 1796.959961 197.075256 2300.550049 243.07988 1685.329956 306.080017 79273.632812 306.242645 3430.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016271798 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosinemonophosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=P(O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n(cn2)c3c2c(N)ncn3)O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271798 SCANS=632 51.404289 1265.109985 69.034218 2106.73999 70.510063 1608.410034 87.044243 5130.439941 91.304817 1429.880005 92.551231 3424.830078 97.019127 1550.869995 97.023041 2349.97998 97.028801 46330.148438 119.035103 4286.529785 119.258713 1751.640015 136.033905 3055.459961 136.040054 6805.209961 136.061615 1063506.75 136.079147 4679.589844 136.083206 9072.179688 137.045639 7201.620117 190.167435 1801.560059 199.091873 4695.370117 250.093002 4301.259766 348.069672 20241.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016271800 PEPMASS=370.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosinemonophosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=P(O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n(cn2)c3c2c(N)ncn3)O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271800 SCANS=633 58.94035 1538.73999 60.390079 1518.410034 72.111794 1490.780029 78.238167 1594.589966 80.948181 5441.399902 92.549927 2404.139893 97.028481 6038.629883 102.12767 3489.320068 119.01046 24582.580078 120.958229 3145.929932 120.966187 41603.980469 120.973457 1270.209961 127.34288 1517.089966 134.605042 1442.02002 136.051834 2665.129883 136.061417 24243.810547 138.906219 1810.339966 158.043472 84845.148438 158.056793 3058.120117 175.984207 1890.780029 234.997238 15743.30957 240.899597 1586.170044 250.092834 19876.070312 272.074524 4567.540039 362.992981 1665.189941 370.050507 15039.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016271804 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mefenamic acid_carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1=C(C(NC2=CC=CC=C2C(OC(C[N+](C)(C)C)CC(O)=O)=O)=CC=C1)C INCHI=InChI=1S/C22H28N2O4/c1-15-9-8-12-19(16(15)2)23-20-11-7-6-10-18(20)22(27)28-17(13-21(25)26)14-24(3,4)5/h6-12,17H,13-14H2,1-5H3,(H-,23,25,26,27)/p+1 INCHIAUX=XZFFUXUOFWRSQV-UHFFFAOYSA-O PUBMED=Menefic_acid_carnitine.mzML:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271804 SCANS=634 55.43383 22003.820312 55.852619 25366.869141 56.025761 88086.351562 57.034279 91486.203125 58.065929 40134.53125 60.081619 241588.828125 61.09724 22265.220703 69.569206 29218.550781 71.448723 22678.140625 73.473679 23116.710938 77.035103 26914.570312 77.179398 22455.730469 85.029007 4341510.0 85.034416 70455.71875 92.548668 59964.421875 92.554527 64746.789062 102.091766 60067.660156 103.039299 241525.046875 129.078552 35807.269531 144.102036 354656.375 148.545486 26161.210938 162.11232 1807685.125 170.91301 32220.029297 180.079895 194474.640625 181.088303 95464.703125 183.103455 31638.130859 184.586243 28246.490234 194.097107 45283.070312 198.127716 87377.453125 208.075668 161331.234375 209.083374 3334073.5 222.091309 88250.429688 223.099548 169047.9375 224.048386 89832.726562 224.061188 259030.3125 224.070557 272096.875 224.106781 36619024.0 224.143463 159649.625 224.152817 274139.875 242.117279 989061.4375 279.777405 34957.78125 284.423584 29813.929688 326.138275 4748441.5 364.526825 32155.130859 385.211792 3430168.5 395.841827 35080.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016271807 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mefenamic acid_carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1=C(C(NC2=CC=CC=C2C(OC(C[N+](C)(C)C)CC(O)=O)=O)=CC=C1)C INCHI=InChI=1S/C22H28N2O4/c1-15-9-8-12-19(16(15)2)23-20-11-7-6-10-18(20)22(27)28-17(13-21(25)26)14-24(3,4)5/h6-12,17H,13-14H2,1-5H3,(H-,23,25,26,27)/p+1 INCHIAUX=XZFFUXUOFWRSQV-UHFFFAOYSA-O PUBMED=Menefic_acid_carnitine.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271807 SCANS=635 50.31937 39711.378906 52.35046 45105.089844 55.018551 44060.269531 56.025902 45941.488281 56.028332 44558.761719 57.034229 146952.109375 60.429699 45275.351562 62.169559 44183.96875 67.446701 46256.808594 79.05481 99021.28125 81.532921 120896.007812 85.029053 1165254.0 92.5485 112659.148438 92.554779 184978.6875 102.091713 147416.375 103.039284 60553.328125 103.05471 78064.6875 105.070229 376611.40625 115.054024 80698.101562 119.085907 84611.039062 120.04438 53443.199219 120.080627 55538.789062 130.065094 237931.953125 132.204788 57133.589844 143.085327 138719.515625 146.023254 149968.625 158.059601 196225.9375 160.075668 67584.0625 162.054428 79262.101562 162.112518 490281.65625 171.079773 99973.476562 174.054916 113485.65625 174.091354 68407.46875 180.080307 260816.828125 181.088806 211505.640625 186.054886 253730.265625 194.096954 148646.78125 196.112137 202121.421875 204.064514 62739.308594 204.081314 144941.734375 207.10376 88424.429688 208.075745 116076.65625 208.112137 459672.53125 209.063217 99753.34375 209.08342 2809800.5 218.095901 265097.625 219.104279 365301.6875 220.112488 249035.328125 221.119461 324973.375 222.09137 454878.96875 222.126755 97018.039062 223.099197 156126.109375 224.106812 21735002.0 231.104721 92219.726562 232.074875 113063.09375 232.112534 73721.367188 233.119614 83445.0625 234.090622 126324.21875 234.127518 2347082.0 234.150818 109920.84375 236.143555 497140.46875 242.117279 89931.882812 244.111664 188359.984375 245.121002 93026.78125 246.090683 606784.4375 246.114182 85506.78125 247.098892 1364368.75 248.106583 442846.59375 250.085724 85766.953125 260.071442 56407.730469 260.105652 107459.117188 261.114471 254675.703125 262.122467 5056192.0 264.101501 583139.25 264.138489 334919.84375 266.117188 1670161.375 268.096893 135804.34375 275.093719 355842.78125 278.11734 247237.59375 280.131744 263086.1875 290.117188 2394758.25 308.127838 18484846.0 310.412079 51346.171875 326.035278 124512.820312 326.057983 425289.9375 326.074005 307223.3125 326.138397 59213460.0 326.202118 359721.3125 326.218353 411613.15625 326.241699 131560.140625 326.264618 106575.1875 368.902161 53783.789062 385.211761 2175410.5 385.262177 67176.273438 387.499207 67590.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016271809 PEPMASS=407.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mefenamic acid_carnitine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1=C(C(NC2=CC=CC=C2C(OC(C[N+](C)(C)C)CC(O)=O)=O)=CC=C1)C INCHI=InChI=1S/C22H28N2O4/c1-15-9-8-12-19(16(15)2)23-20-11-7-6-10-18(20)22(27)28-17(13-21(25)26)14-24(3,4)5/h6-12,17H,13-14H2,1-5H3,(H-,23,25,26,27)/p+1 INCHIAUX=XZFFUXUOFWRSQV-UHFFFAOYSA-O PUBMED=Menefic_acid_carnitine.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271809 SCANS=636 54.961761 1483.660034 58.065849 4103.509766 64.565567 1479.400024 66.826813 1782.579956 72.804314 1604.170044 82.065483 2757.300049 84.081306 2580.23999 86.097031 1638.27002 92.550369 2462.25 100.076187 12458.969727 102.091782 2443.040039 111.068153 3364.340088 122.084396 2062.679932 123.091743 13842.610352 124.072983 5569.589844 125.021049 59089.730469 125.030434 2981.790039 126.0914 27503.089844 129.102463 9513.889648 144.101944 7395.540039 149.015747 1642.949951 180.078949 2057.050049 194.096497 5362.060059 204.300888 1549.609985 209.08313 11833.849609 210.089432 1890.339966 213.102173 1896.849976 222.090561 8969.219727 223.12265 1721.079956 224.084137 2865.169922 224.106979 84931.328125 224.127609 8859.519531 225.110153 2169.649902 246.088776 27884.669922 264.098358 3952.090088 281.163574 2252.169922 283.143341 4046.47998 285.086243 5616.140137 288.094971 1784.449951 330.109619 103609.351562 330.1427 2305.01001 348.119324 124941.9375 389.183258 2206.48999 407.197815 21976.029297 END IONS BEGIN IONS TITLE=CCMSLIB00016271813 PEPMASS=242.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mefenamic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1=C(C(NC2=CC=CC=C2C(O)=O)=CC=C1)C INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N PUBMED=Menefic_acid_carnitine.mzML:scan:2985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271813 SCANS=637 50.746231 489298.625 52.270279 664394.875 54.595692 592040.8125 56.025711 3709570.0 62.637749 568446.4375 76.817192 657081.5 92.55249 5219964.0 105.4123 704455.0 179.071899 1643392.625 180.064514 1086377.25 180.080582 27888454.0 181.088348 12659321.0 183.067352 3858978.25 194.096252 2913290.75 195.068939 1105106.5 195.100021 3206393.75 196.075333 2031558.5 196.111633 1068910.875 198.127701 806414.9375 207.068054 1182235.125 208.075546 25272746.0 209.042496 2353790.5 209.083298 364378016.0 222.090836 7416826.5 222.107483 794099.125 223.096786 14808533.0 224.03418 2465871.25 224.048538 4255716.0 224.061157 12793868.0 224.070343 11791572.0 224.106689 1615956864.0 224.143677 6211940.0 224.15271 11470750.0 224.166412 3355783.25 240.410812 864685.125 242.116684 60278344.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271815 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Menefic_acid_carnitine.mzML:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271815 SCANS=638 50.312901 584807.6875 50.92881 654489.4375 52.665329 726474.0625 54.298759 699940.75 54.710831 680685.75 57.03437 7298814.0 58.066368 7402410.5 59.071659 679505.625 59.074051 3356208.25 60.08165 139889152.0 60.084061 2320328.5 60.801449 690792.25 61.029449 926534.5 63.908779 650039.25 85.029022 141649504.0 92.550377 1490108.625 95.59729 730717.625 102.091766 141477536.0 103.025063 3708696.5 103.028419 1200593.5 103.039383 471074048.0 107.367477 821585.5625 121.04969 3412141.25 131.523758 846883.375 162.052979 1158785.75 162.083893 11306322.0 162.089767 6513873.0 162.112396 1763074048.0 162.122803 30792516.0 162.134186 12675243.0 162.14035 10515563.0 162.148727 4794945.5 162.156448 2808253.75 177.192978 813365.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016271816 PEPMASS=184.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Menefic_acid_carnitine.mzML:scan:170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271816 SCANS=639 58.065941 7495.970215 59.073799 6309.790039 60.08147 1289.430054 62.516109 1361.699951 64.085564 1239.969971 64.773041 1481.859985 79.05497 2643.679932 80.682358 1731.829956 82.618462 1271.27002 86.096581 2086.899902 92.553619 6832.169922 95.375427 1483.5 102.091713 10912.639648 108.166283 1404.189941 117.701721 1571.25 125.002113 6177.919922 125.02108 872227.4375 125.040009 5989.910156 138.565323 1533.880005 141.102112 1677.150024 142.123123 1669.839966 143.031525 35144.570312 155.111954 1790.22998 162.1129 6169.350098 166.047546 5125.319824 169.10965 2744.550049 170.044205 1410.98999 177.102264 11477.379883 178.10556 3873.639893 184.094376 304678.375 184.131134 27252.150391 196.821396 1499.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016271817 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurocholic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-FBJWDKEHSA-N PUBMED=TCA_GLUCO_TOLUENE.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271817 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271817 SCANS=640 51.36039 25328.439453 51.362919 213833.328125 51.474232 16679.449219 55.055161 65108.160156 58.253651 10124.730469 60.426922 12034.990234 67.055161 71948.109375 69.070709 26358.650391 69.226463 10550.950195 69.245987 11299.549805 69.525261 12998.110352 69.93644 13233.389648 70.029488 16093.709961 70.498871 14192.820312 78.998093 12479.110352 79.055077 94726.296875 81.070534 228186.21875 83.049789 24769.080078 83.086166 46198.988281 84.121117 13325.530273 85.06546 83883.210938 89.946213 13011.269531 91.054893 121667.289062 92.549522 71566.109375 93.065224 20615.710938 93.070534 190243.765625 95.086121 264895.375 97.101601 27975.990234 105.063293 20575.169922 105.070297 344637.53125 107.085983 347979.59375 107.144279 13478.769531 108.011688 130388.476562 109.064812 20791.859375 109.101707 199002.078125 111.080299 16751.869141 115.564873 13055.339844 117.069962 102280.976562 119.0858 403426.40625 121.065659 15892.070312 121.101334 205702.796875 123.080559 95920.703125 123.116882 68241.929688 125.09642 32423.359375 126.022141 2801428.5 128.062714 21714.349609 129.070023 82002.03125 129.077866 13185.780273 131.085617 310368.59375 133.101196 376144.6875 135.080826 36286.480469 135.11676 202428.5 137.09613 32227.810547 141.069855 14040.730469 142.077881 33760.761719 143.085617 323899.21875 144.092972 14776.200195 145.089584 24722.070312 145.101227 560537.25 147.079803 32644.089844 147.106018 13087.759766 147.116852 375429.5 147.12851 14353.080078 149.095718 69484.882812 149.132797 60718.769531 151.111481 28661.269531 155.085602 114209.710938 156.093414 32340.210938 157.088165 26935.490234 157.101227 615037.875 159.103531 24229.560547 159.116821 661465.6875 161.0961 21196.580078 161.132355 211420.875 163.111725 50107.261719 163.148209 21421.980469 164.037582 43261.980469 167.08519 30165.310547 168.093552 24439.429688 169.101151 271914.53125 170.108246 32708.699219 171.104385 11137.280273 171.116745 398910.21875 172.123138 15352.799805 173.096085 43675.039062 173.132477 195168.84375 175.111786 132671.171875 175.148163 112286.15625 177.127457 62265.75 179.085632 33866.558594 180.033157 22561.339844 181.101425 91873.726562 183.104477 12039.709961 183.116928 384249.78125 184.124832 30851.130859 185.096268 124204.65625 185.132477 521392.1875 187.112213 73878.617188 187.148148 177494.96875 189.12738 86395.070312 189.163727 66201.859375 191.142456 29135.380859 193.1008 17029.880859 194.048386 19270.390625 194.10878 62601.820312 195.116394 74588.789062 196.125015 36701.601562 197.132477 203652.234375 198.138824 17340.580078 199.111542 32554.710938 199.148148 708858.9375 199.167038 14300.879883 199.176239 17571.669922 201.12764 36925.648438 201.163513 158782.671875 203.143585 45921.230469 203.180069 16646.429688 206.049179 18768.640625 207.11647 34646.050781 208.063751 819317.25 208.125549 17425.480469 209.132492 1207682.5 210.138809 46493.890625 211.148117 357391.625 213.130646 24492.830078 213.148254 10728.339844 213.163666 707887.6875 213.184692 28473.890625 215.143402 60882.570312 215.179352 127358.140625 217.158585 29000.330078 221.132004 31621.859375 222.07991 60654.011719 223.147888 193217.5625 225.163925 261134.6875 227.143158 1028872.1875 227.178574 549361.4375 228.148361 16537.029297 229.158401 176424.875 231.174377 25353.710938 234.079651 61331.210938 235.14798 53174.238281 236.094925 18255.880859 237.164062 166915.515625 239.179031 169483.109375 241.158371 145351.78125 241.194733 338769.1875 243.174622 158239.625 245.190277 20658.849609 246.078278 15621.599609 248.094971 124656.710938 249.164154 71443.382812 251.179337 49621.289062 253.194153 90009.179688 254.202133 19424.359375 255.174637 106982.421875 255.210983 36076.121094 260.095795 55132.800781 262.111237 57635.640625 263.179352 86256.023438 265.195587 56915.058594 267.175201 30170.019531 267.209198 17215.279297 269.188141 14905.490234 274.110809 53463.410156 277.193909 79928.71875 279.21106 47461.589844 281.190216 52255.148438 281.226105 40107.429688 283.206268 31694.509766 283.240479 17623.609375 288.126434 30247.400391 291.211273 33103.589844 293.226227 157278.234375 295.205872 122605.703125 295.242157 215865.078125 300.126678 41125.921875 302.141296 33861.011719 309.223022 30711.980469 309.257599 122943.460938 314.142059 33008.28125 319.212616 27869.279297 319.241821 1517034.625 320.245422 58640.878906 328.157776 43764.679688 337.252319 3218133.5 338.254425 98210.0625 340.156494 29432.800781 342.174225 23757.539062 352.158936 111836.820312 354.17157 81662.132812 355.261688 63435.949219 366.174347 37342.351562 368.188812 67859.578125 380.188232 19124.480469 382.204285 21157.910156 408.221954 25535.970703 420.220825 42521.449219 444.256866 22770.380859 462.26709 4188719.25 463.269958 331655.71875 480.277222 108983.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016271820 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurocholic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-FBJWDKEHSA-N PUBMED=TCA_GLUCO_TOLUENE.mzML:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271820 SCANS=641 51.358959 13035.230469 51.360409 23210.550781 51.362961 211105.421875 55.055309 70272.117188 67.055138 81268.96875 69.070663 42117.160156 77.039322 14804.969727 79.054878 116549.828125 81.066254 18499.509766 81.070648 231275.015625 83.04969 15284.610352 83.086197 47311.511719 85.065407 80197.023438 91.05481 136249.0 91.786728 11190.490234 92.549782 18349.5 93.070457 230370.75 95.086098 280345.25 105.070374 412005.90625 107.085938 377138.0625 108.011757 178030.625 109.064934 37402.25 109.10157 192640.109375 111.080719 21332.269531 117.070053 84662.492188 119.076927 15243.120117 119.078949 7201.910156 119.085808 464969.4375 121.064857 18804.359375 121.101433 193632.765625 123.080627 109361.53125 123.117157 70720.03125 125.09639 52107.691406 126.022163 2967709.0 128.0625 19557.720703 129.070129 79916.78125 131.085693 349576.78125 133.101273 385752.03125 135.080826 34273.050781 135.107391 23310.259766 135.116821 184598.765625 137.096405 52153.378906 141.069992 14121.0 142.07782 45295.828125 143.085724 337801.0 144.093124 33673.320312 145.101257 558537.125 147.080887 16831.339844 147.116867 284934.6875 149.096451 79856.101562 149.132416 76755.289062 151.111557 24938.310547 155.085571 127328.226562 156.093567 45103.890625 157.088165 27950.960938 157.101212 681582.875 158.106506 21629.419922 159.080368 15067.200195 159.1035 23527.509766 159.116882 651807.4375 161.095825 36195.378906 161.132385 250047.796875 163.112137 47316.679688 163.148102 49770.941406 164.037949 50459.308594 167.085938 29661.109375 168.093201 23633.369141 169.101196 299639.59375 170.108826 53184.921875 171.116852 458344.09375 173.096634 29756.830078 173.132492 228863.578125 175.111908 98843.71875 175.148239 114536.28125 177.126984 71103.5625 179.085663 38659.019531 180.032791 33190.351562 181.101028 77652.28125 183.116882 447935.625 184.125488 27913.570312 185.096375 191145.9375 185.132462 593534.5625 187.112152 75661.359375 187.148056 190604.859375 189.127457 76441.859375 189.163391 68901.453125 191.143616 22208.919922 193.100983 33740.339844 194.048798 32863.230469 194.10939 80440.960938 195.116882 95294.367188 196.124512 57666.210938 197.132401 231492.875 199.112244 12987.290039 199.119171 12253.879883 199.129318 25341.439453 199.132675 14842.179688 199.148132 810059.0625 201.128143 29096.970703 201.163727 204776.875 203.143204 55151.488281 207.117172 41272.0 208.043823 32994.089844 208.063858 843281.4375 208.125931 15854.650391 209.132523 1298478.75 210.139771 36856.589844 211.148056 416625.15625 212.15416 16202.790039 213.128433 46982.390625 213.163574 715775.25 214.169342 15784.679688 215.143539 60690.578125 215.179062 110663.390625 217.159195 33456.070312 221.132812 25489.019531 222.079987 43858.039062 222.140335 14891.530273 223.14798 199875.34375 225.163986 309206.46875 227.110107 19550.550781 227.143158 1059337.625 227.178574 545610.5 229.158981 190271.796875 231.174408 43853.699219 234.079926 59086.351562 235.148422 50554.601562 236.093964 24772.710938 237.163788 152735.8125 239.179077 186749.921875 241.158493 179857.390625 241.194901 331091.5625 243.174133 131524.078125 246.079239 19132.880859 248.095245 83482.601562 249.164154 62622.691406 250.110931 20964.160156 251.180084 68979.898438 253.159958 28177.509766 253.194763 68638.390625 254.203766 23599.380859 255.173553 100971.0 255.210815 41187.28125 257.190765 16764.910156 259.204102 13931.570312 260.095093 59873.128906 262.111694 55243.070312 263.179443 121818.453125 265.194855 57262.289062 267.176422 30327.949219 267.21048 29688.039062 269.189148 19336.740234 274.110413 54346.859375 277.195923 89102.570312 279.211212 38636.078125 281.191162 60085.96875 281.226685 44085.859375 283.207123 33122.488281 283.241394 20920.419922 288.125824 18949.050781 291.212524 33149.070312 293.226715 117850.796875 295.205933 135384.15625 295.242126 204827.46875 300.126038 43755.039062 309.22113 37061.640625 309.257996 137391.28125 311.187317 14051.69043 314.143524 25287.150391 316.156525 18566.099609 319.212036 21865.839844 319.241852 1459448.125 320.245422 22685.789062 320.290802 13818.580078 328.158295 32347.789062 336.153931 13332.740234 337.252411 3201813.25 338.255554 66015.851562 340.158569 30187.509766 342.173889 28229.320312 352.157349 119379.132812 354.172302 86049.429688 355.26239 71414.390625 356.185272 21252.199219 366.174774 25455.939453 368.187958 68877.757812 382.204041 19440.820312 406.20874 20581.080078 408.221924 36755.859375 420.220367 44787.378906 444.258118 28725.640625 457.778198 14008.349609 462.26712 4273127.5 462.4021 31699.369141 463.270355 126172.117188 475.942505 14767.410156 480.27771 139345.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016271823 PEPMASS=533.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurocholic-acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-FBJWDKEHSA-N PUBMED=TCA_GLUCO_TOLUENE.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271823 SCANS=642 51.04068 52908.699219 51.360279 277762.75 51.362961 2624048.0 53.36414 363585.34375 55.055149 373534.21875 67.055023 489678.40625 68.858658 57352.890625 69.070717 193707.46875 69.204323 73906.320312 71.478561 57848.808594 76.710098 69857.710938 79.054932 670546.625 81.066277 97406.703125 81.070641 1402885.125 83.049667 75962.726562 83.08622 256782.1875 83.514076 70563.703125 85.065437 608015.0625 91.054771 719839.0 92.553726 363574.75 93.070442 1285155.625 95.049911 115069.6875 95.086121 1924684.875 97.065033 115043.070312 97.101753 197017.546875 99.080933 78656.9375 105.070358 2263458.0 105.077202 150905.4375 107.085968 2367830.5 108.011887 937485.8125 109.065147 164763.0 109.101631 1346384.5 111.081009 141581.703125 115.054649 71264.5625 115.564659 94140.640625 117.070129 631746.875 119.085831 3120370.25 121.065117 177101.4375 121.101486 1391880.0 121.108177 38269.070312 123.080963 614900.6875 123.117188 686171.875 125.095993 170844.109375 126.022186 20940640.0 126.041283 123348.882812 128.062027 105039.5625 129.070068 508388.4375 131.085663 2273725.75 133.101349 2730670.5 133.109497 40599.808594 135.080658 247935.84375 135.117035 1011378.8125 136.808701 77441.117188 137.096436 419931.125 141.070206 190392.296875 142.078003 251926.484375 143.085617 2323341.5 144.093201 164853.484375 145.089661 105360.773438 145.101288 3834526.5 147.116882 2559241.0 149.096359 539426.5625 149.132721 583038.0625 151.111786 139455.484375 155.085571 873340.0625 156.094788 144501.75 157.088058 131974.953125 157.101303 4503460.5 158.108459 119878.828125 159.103302 155381.640625 159.116928 4812232.0 161.096375 209754.40625 161.132614 1743229.25 163.112366 366491.28125 163.148544 168289.5 164.037369 406448.09375 167.085907 287434.09375 169.101135 1753221.125 169.244995 74974.0 170.109085 235752.046875 171.116821 3298334.75 171.131699 122146.710938 173.096283 272195.46875 173.132523 1606196.875 175.112015 714418.0625 175.147827 798868.875 177.127869 389864.375 179.085114 162942.15625 180.032639 187508.96875 181.100891 392924.90625 182.109787 170129.734375 183.116928 2794411.0 184.124771 152563.828125 185.096649 1161805.5 185.132523 3919801.0 187.111877 648317.375 187.148178 1277087.625 189.127625 659339.25 189.163574 449572.5625 191.143188 328606.3125 193.100784 130268.4375 194.048279 189535.3125 194.109344 302224.5 195.116623 611913.6875 196.124466 369489.0625 197.132721 1428238.375 198.139954 152084.875 199.111328 144313.3125 199.128967 106331.40625 199.134567 88527.789062 199.148178 5485412.0 199.167313 166334.5625 201.127243 229619.96875 201.163773 1386458.625 203.142868 310281.84375 203.179672 167637.28125 207.117508 215614.21875 208.063889 5722021.5 208.124664 95851.09375 209.132507 9200333.0 210.139999 176446.59375 211.148041 2571304.0 212.120468 84519.757812 212.156433 88298.90625 213.128525 218335.25 213.148026 77218.148438 213.163727 5125096.0 215.1436 476249.46875 215.17897 831655.8125 217.159393 185611.8125 221.13237 186883.109375 222.080048 264068.96875 223.148056 1442354.125 225.163696 1909223.25 225.18454 133393.171875 227.14325 7564888.5 227.178589 3959801.75 229.158478 1207778.25 229.178497 96652.960938 231.174438 339833.8125 234.079498 569407.0 235.147736 352347.9375 236.096191 125565.023438 237.163651 1148500.25 239.143219 85957.117188 239.179184 1398077.625 241.158798 988852.625 241.195038 2145973.0 243.17485 977818.1875 245.191071 187088.578125 246.077774 73748.523438 248.095093 800029.3125 249.163544 495639.25 250.110001 143571.953125 251.179993 504709.9375 253.158752 221164.59375 253.194702 474864.0 254.203384 186908.125 255.17424 825839.4375 255.210434 237951.1875 257.190338 119575.070312 260.095551 408291.65625 262.110809 423382.09375 263.179718 674873.375 265.194397 402619.84375 267.174377 178034.21875 267.211914 112935.898438 269.188995 125478.617188 274.110016 407475.96875 276.126312 126891.492188 277.195679 624273.75 279.210632 256487.765625 281.190338 431414.90625 281.226257 224591.53125 283.205688 181774.0625 283.243073 127775.15625 288.126343 157967.90625 291.210754 170177.265625 293.226318 915301.4375 295.205994 930774.6875 295.242218 1374187.625 300.126343 265413.96875 302.141602 120530.882812 309.223907 149719.40625 309.258087 804198.5625 314.142273 212203.1875 316.158661 135711.140625 319.242004 9716247.0 328.158813 241765.484375 335.238495 105453.78125 337.252411 22400528.0 340.156433 181980.671875 342.170288 88202.21875 352.15741 663108.125 354.171814 528960.4375 355.262238 489409.84375 356.18808 108576.640625 366.173279 280140.5625 368.191223 386594.71875 380.415283 83186.78125 382.202179 129937.859375 406.202148 90900.203125 408.218964 154782.796875 420.220123 486119.625 444.256256 105633.4375 462.131165 355750.34375 462.159149 239090.53125 462.267242 51671612.0 462.401184 378155.65625 480.277863 7043250.5 498.289612 1456988.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271827 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Sallicylic_acid_carnitine.mzML:scan:3232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271827 SCANS=643 53.048401 1159.880005 56.819839 1058.829956 57.034409 6976.129883 58.065788 7740.910156 59.073971 3734.860107 60.07716 1693.650024 60.081638 144039.15625 60.084091 1645.640015 62.930828 1318.030029 63.077141 1150.48999 64.427994 1193.800049 65.153572 1202.890015 84.080994 1940.839966 85.029007 131332.0625 92.54863 2806.129883 92.554672 3110.080078 102.091751 153306.671875 103.039383 484069.71875 121.049988 8974.849609 144.065613 2606.850098 144.101898 1720.859985 154.236298 1566.969971 162.084213 13132.990234 162.089935 10974.599609 162.112381 2018953.0 162.134354 10753.400391 162.140625 13390.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016271831 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Sallicylic_acid_carnitine.mzML:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271831 SCANS=644 56.75647 21939.929688 57.034409 159318.453125 58.06366 61596.351562 58.06599 2787098.5 58.90266 22590.460938 59.06926 45902.230469 59.073818 2468456.75 60.076759 63151.769531 60.081638 5172775.0 60.088089 37110.5 60.583271 27225.369141 63.921211 23061.599609 74.037033 78870.476562 79.055367 31638.269531 84.081253 80450.15625 85.028999 4097874.75 86.097023 36762.859375 88.575706 35286.230469 91.054878 54531.019531 92.551086 59780.179688 95.56543 51162.921875 99.044533 69046.796875 102.091743 4400540.0 102.573181 150122.015625 103.025078 109834.203125 103.028503 62328.0 103.03936 15964331.0 103.053497 114377.953125 104.062683 61038.148438 105.070183 460222.5625 106.335617 26815.5 107.049652 61436.96875 108.080742 37458.070312 113.323196 32224.429688 115.054321 52735.929688 116.570503 159432.984375 117.069946 173456.578125 118.078568 40084.5 119.049759 42594.109375 119.085869 118012.28125 121.049759 129456.859375 122.096283 47134.371094 125.605682 210022.140625 128.062241 40117.800781 129.069946 88259.96875 131.039047 44051.070312 131.049194 1547084.5 132.057129 1677135.75 132.583481 235896.859375 133.064941 2515311.5 133.085266 31230.359375 133.117157 143199.234375 134.068176 208287.265625 145.064789 911885.25 146.072601 2312171.0 146.084747 68606.5625 147.080643 456709.78125 148.083588 51543.988281 148.112076 46018.730469 150.091644 103649.867188 154.134476 32114.689453 154.6082 83749.257812 157.064743 47094.851562 161.059631 32463.429688 162.067688 107881.203125 162.084198 427259.4375 162.089844 355946.0 162.11232 70311712.0 162.134384 331727.75 162.140823 508370.53125 162.148529 196838.578125 162.15654 95669.078125 162.165146 57757.839844 162.62175 195284.140625 163.07518 121527.28125 173.059631 125389.25 174.067383 897132.0625 175.073227 171014.453125 176.069565 65142.230469 176.107239 145481.46875 178.062775 152749.671875 181.109833 40303.109375 182.117294 134579.40625 190.122452 107832.742188 191.069702 57045.078125 192.138046 90354.796875 205.085709 308670.71875 206.09346 476946.875 206.154099 68906.53125 207.101303 1015341.8125 207.157578 35425.78125 208.096375 213033.578125 209.104248 220190.6875 218.117401 104605.539062 222.149399 33051.429688 250.143402 2846996.25 250.164169 22414.169922 251.147858 518164.6875 264.160248 31074.470703 265.164886 38217.210938 266.174469 54229.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016271834 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Aspirin_carnitine.mzML:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271834 SCANS=645 57.034389 349952.8125 58.010921 34628.21875 58.063309 72440.289062 58.066399 242892.375 59.074108 132234.59375 60.081669 5043825.0 61.02932 35551.480469 85.029053 5234796.5 92.55307 76986.90625 102.091797 5065098.0 103.025124 125683.03125 103.028488 51734.671875 103.039413 16403163.0 103.057533 49657.089844 119.141457 35694.558594 121.049721 81076.710938 123.87999 32936.949219 125.182182 34965.761719 128.044617 40824.070312 159.832291 35606.449219 162.084122 373542.78125 162.089859 266263.125 162.112442 62069536.0 162.134232 423188.125 162.140594 419222.84375 162.148666 178363.40625 162.165131 58915.699219 162.170639 35679.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016271838 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O[C@@H]5C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]6C[C@H](O)[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@H]7[C@H]56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)47-22-24-49-62-51(38-55(72)66(47,49)5)65(4)31-29-46(35-44(65)36-53(62)71)83-60(78)18-16-14-12-10-8-7-9-11-13-15-17-19-61(79)84-54-37-43-34-45(70)28-30-64(43,3)52-39-56(73)67(6)48(23-25-50(67)63(52)54)42(2)21-27-58(75)69-40-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=KANKAIAEGBFVLU-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271838 SCANS=646 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271840 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O[C@H]3C[C@H]4[C@@H]([C@H](O)C[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]4CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]34C)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)47-22-24-49-62-51(64(3)30-28-45(70)34-43(64)36-53(62)72)38-55(66(47,49)5)83-60(78)18-16-14-12-10-8-7-9-11-13-15-17-19-61(79)84-56-39-52-63(54(73)37-44-35-46(71)29-31-65(44,52)4)50-25-23-48(67(50,56)6)42(2)21-27-58(75)69-40-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=OGQIMQAVJSURPV-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271840 SCANS=647 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271843 PEPMASS=981.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Succinic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](O)C[C@@H]8C[C@H](OC(=O)CCC(=O)O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C56H88N2O12/c1-31(7-15-46(61)57-29-49(65)66)38-11-13-40-37-10-9-33-25-35(19-22-53(33,3)41(37)21-24-55(38,40)5)70-51(68)30-58-47(62)16-8-32(2)39-12-14-42-52-43(28-45(60)56(39,42)6)54(4)23-20-36(26-34(54)27-44(52)59)69-50(67)18-17-48(63)64/h31-45,52,59-60H,7-30H2,1-6H3,(H,57,61)(H,58,62)(H,63,64)(H,65,66)/t31-,32-,33?,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,52+,53+,54+,55-,56-/m1/s1 INCHIAUX=WXDQXIKMDWSWFA-NNVDLCNMSA-N PUBMED=GCA_BA.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271843 SCANS=648 51.15007 2639.139893 54.150341 2866.600098 55.80801 5746.189941 55.809521 24414.609375 55.812519 234723.34375 55.92392 4681.450195 61.985901 3337.469971 73.435432 3534.0 73.444382 3936.709961 74.181168 3239.51001 92.551514 6907.25 115.458977 3199.280029 152.045135 3547.47998 152.472427 3835.610107 153.998428 3525.320068 212.802353 3906.840088 484.309357 4537.470215 502.159515 29861.619141 502.19342 15383.389648 502.313599 4255684.0 502.436096 26987.109375 502.466614 29307.470703 503.262939 2661.149902 503.316833 96923.578125 520.321777 6128.100098 688.193359 4599.350098 850.773071 4309.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016271844 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)47-22-24-49-62-51(38-55(72)66(47,49)5)65(4)31-29-46(35-44(65)36-53(62)71)83-61(79)40-69-58(75)27-21-42(2)48-23-25-50-63-52(39-56(73)67(48,50)6)64(3)30-28-45(70)34-43(64)37-54(63)84-60(78)19-17-15-13-11-9-7-8-10-12-14-16-18-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=LFDOCDBXGOAOML-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271844 SCANS=649 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271845 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O)[C@]56C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)47-22-24-49-62-51(38-55(73)66(47,49)5)65(4)31-29-46(35-44(65)37-54(62)72)83-61(79)40-69-58(75)27-21-42(2)48-23-25-50-63-52(64(3)30-28-45(70)34-43(64)36-53(63)71)39-56(67(48,50)6)84-60(78)19-17-15-13-11-9-7-8-10-12-14-16-18-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=AVXIFCNQMWLYFD-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271845 SCANS=650 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271848 PEPMASS=981.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Succinic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCC(=O)O[C@@H]5C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]6C[C@H](O)[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@H]7[C@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C56H88N2O12/c1-31(7-15-46(61)57-29-48(63)64)38-11-13-40-37-10-9-33-26-36(20-23-53(33,3)41(37)21-24-55(38,40)5)69-50(67)17-18-51(68)70-44-27-34-25-35(59)19-22-54(34,4)43-28-45(60)56(6)39(12-14-42(56)52(43)44)32(2)8-16-47(62)58-30-49(65)66/h31-45,52,59-60H,7-30H2,1-6H3,(H,57,61)(H,58,62)(H,63,64)(H,65,66)/t31-,32-,33?,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,52+,53+,54+,55-,56-/m1/s1 INCHIAUX=QNQUFSBACIQGJW-NNVDLCNMSA-N PUBMED=GCA_BA.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271848 SCANS=651 51.15007 2639.139893 54.150341 2866.600098 55.80801 5746.189941 55.809521 24414.609375 55.812519 234723.34375 55.92392 4681.450195 61.985901 3337.469971 73.435432 3534.0 73.444382 3936.709961 74.181168 3239.51001 92.551514 6907.25 115.458977 3199.280029 152.045135 3547.47998 152.472427 3835.610107 153.998428 3525.320068 212.802353 3906.840088 484.309357 4537.470215 502.159515 29861.619141 502.19342 15383.389648 502.313599 4255684.0 502.436096 26987.109375 502.466614 29307.470703 503.262939 2661.149902 503.316833 96923.578125 520.321777 6128.100098 688.193359 4599.350098 850.773071 4309.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016271851 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(47-22-24-49-62-51(38-55(73)66(47,49)5)65(4)31-29-46(35-44(65)37-54(62)72)83-60(78)19-17-15-13-11-9-7-8-10-12-14-16-18-59(76)77)21-27-58(75)69-40-61(79)84-56-39-52-63(53(71)36-43-34-45(70)28-30-64(43,52)3)50-25-23-48(67(50,56)6)42(2)20-26-57(74)68-32-33-85(80,81)82/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=HYIARIWUPIMOCI-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271851 SCANS=652 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271854 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]3[C@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)48-23-25-50-63-52(39-56(73)67(48,50)6)64(3)30-28-45(70)34-43(64)37-54(63)84-61(79)40-69-58(75)27-21-42(2)47-22-24-49-62-51(38-55(72)66(47,49)5)65(4)31-29-46(35-44(65)36-53(62)71)83-60(78)19-17-15-13-11-9-7-8-10-12-14-16-18-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=CQHZRCBQVJSFML-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271854 SCANS=653 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271857 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)47-22-24-49-63-52(39-55(72)66(47,49)5)65(4)31-29-46(35-44(65)37-54(63)71)84-61(79)40-69-58(75)27-21-42(2)48-23-25-50-62-51(38-56(73)67(48,50)6)64(3)30-28-45(34-43(64)36-53(62)70)83-60(78)19-17-15-13-11-9-7-8-10-12-14-16-18-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=GIZBDZMDIWGFDU-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271857 SCANS=654 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271860 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O[C@H]4C[C@H]5[C@@H]([C@H](O)C[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]5CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]45C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(21-27-58(75)69-40-59(76)77)47-22-25-50-63-51(38-55(73)66(47,50)5)65(4)31-29-46(71)35-44(65)37-54(63)83-60(78)18-16-14-12-10-8-7-9-11-13-15-17-19-61(79)84-56-39-52-62(53(72)36-43-34-45(70)28-30-64(43,52)3)49-24-23-48(67(49,56)6)42(2)20-26-57(74)68-32-33-85(80,81)82/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=NMBRCYFFFNMQJS-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271860 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271860 SCANS=655 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271863 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O[C@H]4C[C@H]5[C@@H]([C@H](O)C[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]5CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]45C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)47-22-25-50-63-51(38-55(73)66(47,50)5)65(4)31-29-46(71)35-44(65)37-54(63)83-60(78)18-16-14-12-10-8-7-9-11-13-15-17-19-61(79)84-56-39-52-62(53(72)36-43-34-45(70)28-30-64(43,52)3)49-24-23-48(67(49,56)6)42(2)21-27-58(75)69-40-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=ITCBLUXRZYXTCN-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271863 SCANS=656 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271864 PEPMASS=981.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Succinic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCC(=O)O[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C56H88N2O12/c1-31(7-15-46(61)57-29-48(63)64)38-11-13-40-37-10-9-33-25-35(19-22-53(33,3)41(37)21-24-55(38,40)5)69-50(67)17-18-51(68)70-36-20-23-54(4)34(26-36)27-44(59)52-42-14-12-39(56(42,6)45(60)28-43(52)54)32(2)8-16-47(62)58-30-49(65)66/h31-45,52,59-60H,7-30H2,1-6H3,(H,57,61)(H,58,62)(H,63,64)(H,65,66)/t31-,32-,33?,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,52+,53+,54+,55-,56-/m1/s1 INCHIAUX=QFSWQFKGEQXFEK-NNVDLCNMSA-N PUBMED=GCA_BA.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271864 SCANS=657 51.15007 2639.139893 54.150341 2866.600098 55.80801 5746.189941 55.809521 24414.609375 55.812519 234723.34375 55.92392 4681.450195 61.985901 3337.469971 73.435432 3534.0 73.444382 3936.709961 74.181168 3239.51001 92.551514 6907.25 115.458977 3199.280029 152.045135 3547.47998 152.472427 3835.610107 153.998428 3525.320068 212.802353 3906.840088 484.309357 4537.470215 502.159515 29861.619141 502.19342 15383.389648 502.313599 4255684.0 502.436096 26987.109375 502.466614 29307.470703 503.262939 2661.149902 503.316833 96923.578125 520.321777 6128.100098 688.193359 4599.350098 850.773071 4309.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016271865 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)C(=O)O[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-23-33(17-20-51(31,3)39(35)19-22-53(36,38)5)67-49(65)50(66)68-34-18-21-52(4)32(24-34)25-42(57)48-40-14-12-37(54(40,6)43(58)26-41(48)52)30(2)8-16-45(60)56-28-47(63)64/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=RDHYAAIZGGJHJW-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271865 SCANS=658 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271868 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](OC(=O)C(=O)O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-24-34(18-21-51(31,3)39(35)19-22-53(36,38)5)67-47(63)28-56-45(60)16-8-30(2)37-12-14-40-48-41(26-43(58)54(37,40)6)52(4)20-17-33(57)23-32(52)25-42(48)68-50(66)49(64)65/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,64,65)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=PPWNZYVLBXWVTR-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271868 SCANS=659 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271871 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)48-23-25-50-63-52(65(4)31-29-46(71)35-44(65)37-54(63)73)39-56(67(48,50)6)84-61(79)40-69-58(75)27-21-42(2)47-22-24-49-62-51(64(3)30-28-45(70)34-43(64)36-53(62)72)38-55(66(47,49)5)83-60(78)19-17-15-13-11-9-7-8-10-12-14-16-18-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=KHHFFYATECWSGY-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271871 SCANS=660 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271872 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O[C@@H]5C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]6C[C@H](O)[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]7[C@H]56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)48-23-25-50-63-52(39-56(73)67(48,50)6)64(3)30-28-45(70)34-43(64)37-54(63)84-61(79)19-17-15-13-11-9-7-8-10-12-14-16-18-60(78)83-46-29-31-65(4)44(35-46)36-53(71)62-49-24-22-47(66(49,5)55(72)38-51(62)65)42(2)21-27-58(75)69-40-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=CATADWRFVVFSRO-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271872 SCANS=661 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271873 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(47-22-25-50-63-51(38-55(73)66(47,50)5)65(4)31-29-46(71)35-44(65)37-54(63)83-60(78)19-17-15-13-11-9-7-8-10-12-14-16-18-59(76)77)21-27-58(75)69-40-61(79)84-56-39-52-62(53(72)36-43-34-45(70)28-30-64(43,52)3)49-24-23-48(67(49,56)6)42(2)20-26-57(74)68-32-33-85(80,81)82/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=JEZIBMNZBUDSJI-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271873 SCANS=662 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271875 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]3[C@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)47-23-25-50-63-52(39-56(73)67(47,50)6)65(4)31-29-46(71)35-44(65)37-54(63)84-61(79)40-69-58(75)27-21-42(2)48-22-24-49-62-51(38-55(72)66(48,49)5)64(3)30-28-45(70)34-43(64)36-53(62)83-60(78)19-17-15-13-11-9-7-8-10-12-14-16-18-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=HAPPOLOYJBGZEC-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271875 SCANS=663 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271876 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)C(=O)O[C@@H]5C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]6C[C@H](O)[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@H]7[C@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-24-34(18-21-51(31,3)39(35)19-22-53(36,38)5)67-49(65)50(66)68-42-25-32-23-33(57)17-20-52(32,4)41-26-43(58)54(6)37(12-14-40(54)48(41)42)30(2)8-16-45(60)56-28-47(63)64/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=HJCOVNHAQANYKB-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271876 SCANS=664 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271878 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O)[C@]45C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)47-22-25-50-63-51(38-55(73)66(47,50)5)65(4)31-29-46(71)35-44(65)37-54(63)83-61(79)40-69-58(75)27-21-42(2)48-23-24-49-62-52(64(3)30-28-45(70)34-43(64)36-53(62)72)39-56(67(48,49)6)84-60(78)19-17-15-13-11-9-7-8-10-12-14-16-18-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=ZANYGYVCQLHKLN-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271878 SCANS=665 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271881 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O[C@H]5C[C@H]6[C@@H]([C@H](O)C[C@@H]7C[C@H](O)CC[C@@]76C)[C@@H]6CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]56C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(21-27-58(75)69-40-59(76)77)47-22-24-49-62-51(38-55(73)66(47,49)5)65(4)31-29-46(35-44(65)37-54(62)72)83-60(78)18-16-14-12-10-8-7-9-11-13-15-17-19-61(79)84-56-39-52-63(53(71)36-43-34-45(70)28-30-64(43,52)3)50-25-23-48(67(50,56)6)42(2)20-26-57(74)68-32-33-85(80,81)82/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=NOZRTNHUVZBKLH-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271881 SCANS=666 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271884 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](O)C[C@@H]8C[C@H](OC(=O)C(=O)O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-23-33(17-20-51(31,3)39(35)19-22-53(36,38)5)67-47(63)28-56-45(60)16-8-30(2)37-12-14-40-48-41(26-43(58)54(37,40)6)52(4)21-18-34(68-50(66)49(64)65)24-32(52)25-42(48)57/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,64,65)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=IDEAXVCPOONNIT-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271884 SCANS=667 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271888 PEPMASS=981.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Succinic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCC(=O)O[C@H]5C[C@H]6[C@@H]([C@H](O)C[C@@H]7C[C@H](O)CC[C@@]76C)[C@@H]6CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C56H88N2O12/c1-31(7-15-46(61)57-29-48(63)64)38-11-13-40-37-10-9-33-26-36(20-23-53(33,3)41(37)21-24-55(38,40)5)69-50(67)17-18-51(68)70-45-28-43-52(44(60)27-34-25-35(59)19-22-54(34,43)4)42-14-12-39(56(42,45)6)32(2)8-16-47(62)58-30-49(65)66/h31-45,52,59-60H,7-30H2,1-6H3,(H,57,61)(H,58,62)(H,63,64)(H,65,66)/t31-,32-,33?,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,52+,53+,54+,55-,56-/m1/s1 INCHIAUX=LZEUTVVMOOBLQV-NNVDLCNMSA-N PUBMED=GCA_BA.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271888 SCANS=668 51.15007 2639.139893 54.150341 2866.600098 55.80801 5746.189941 55.809521 24414.609375 55.812519 234723.34375 55.92392 4681.450195 61.985901 3337.469971 73.435432 3534.0 73.444382 3936.709961 74.181168 3239.51001 92.551514 6907.25 115.458977 3199.280029 152.045135 3547.47998 152.472427 3835.610107 153.998428 3525.320068 212.802353 3906.840088 484.309357 4537.470215 502.159515 29861.619141 502.19342 15383.389648 502.313599 4255684.0 502.436096 26987.109375 502.466614 29307.470703 503.262939 2661.149902 503.316833 96923.578125 520.321777 6128.100098 688.193359 4599.350098 850.773071 4309.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016271891 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)C(=O)O[C@H]5C[C@H]6[C@@H]([C@H](O)C[C@@H]7C[C@H](O)CC[C@@]76C)[C@@H]6CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-24-34(18-21-51(31,3)39(35)19-22-53(36,38)5)67-49(65)50(66)68-43-26-41-48(42(58)25-32-23-33(57)17-20-52(32,41)4)40-14-12-37(54(40,43)6)30(2)8-16-45(60)56-28-47(63)64/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=BZPTWNGNGWQIMX-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271891 SCANS=669 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271894 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O[C@H]5C[C@H]6[C@@H]([C@H](O)C[C@@H]7C[C@H](O)CC[C@@]76C)[C@@H]6CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]56C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)47-22-24-49-62-51(38-55(73)66(47,49)5)65(4)31-29-46(35-44(65)37-54(62)72)83-60(78)18-16-14-12-10-8-7-9-11-13-15-17-19-61(79)84-56-39-52-63(53(71)36-43-34-45(70)28-30-64(43,52)3)50-25-23-48(67(50,56)6)42(2)21-27-58(75)69-40-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=OZHFZDGDXDYPQA-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271894 SCANS=670 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271896 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](OC(=O)C(=O)O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-24-34(18-21-51(31,3)39(35)19-22-53(36,38)5)67-47(63)28-56-45(60)16-8-30(2)37-12-14-40-48-41(26-43(54(37,40)6)68-50(66)49(64)65)52(4)20-17-33(57)23-32(52)25-42(48)58/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,64,65)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=PIENVBGSBVTRRA-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271896 SCANS=671 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271897 PEPMASS=981.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Succinic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](OC(=O)CCC(=O)O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C56H88N2O12/c1-31(7-15-46(61)57-29-49(65)66)38-11-13-40-37-10-9-33-26-36(20-23-53(33,3)41(37)21-24-55(38,40)5)69-51(68)30-58-47(62)16-8-32(2)39-12-14-42-52-43(54(4)22-19-35(59)25-34(54)27-44(52)60)28-45(56(39,42)6)70-50(67)18-17-48(63)64/h31-45,52,59-60H,7-30H2,1-6H3,(H,57,61)(H,58,62)(H,63,64)(H,65,66)/t31-,32-,33?,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,52+,53+,54+,55-,56-/m1/s1 INCHIAUX=IQYOEBUCUUBMBI-NNVDLCNMSA-N PUBMED=GCA_BA.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271897 SCANS=672 51.15007 2639.139893 54.150341 2866.600098 55.80801 5746.189941 55.809521 24414.609375 55.812519 234723.34375 55.92392 4681.450195 61.985901 3337.469971 73.435432 3534.0 73.444382 3936.709961 74.181168 3239.51001 92.551514 6907.25 115.458977 3199.280029 152.045135 3547.47998 152.472427 3835.610107 153.998428 3525.320068 212.802353 3906.840088 484.309357 4537.470215 502.159515 29861.619141 502.19342 15383.389648 502.313599 4255684.0 502.436096 26987.109375 502.466614 29307.470703 503.262939 2661.149902 503.316833 96923.578125 520.321777 6128.100098 688.193359 4599.350098 850.773071 4309.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016271900 PEPMASS=981.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Succinic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](OC(=O)CCC(=O)O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C56H88N2O12/c1-31(7-15-46(61)57-29-49(65)66)38-11-13-40-37-10-9-33-26-36(20-23-53(33,3)41(37)21-24-55(38,40)5)69-51(68)30-58-47(62)16-8-32(2)39-12-14-42-52-43(28-45(60)56(39,42)6)54(4)22-19-35(59)25-34(54)27-44(52)70-50(67)18-17-48(63)64/h31-45,52,59-60H,7-30H2,1-6H3,(H,57,61)(H,58,62)(H,63,64)(H,65,66)/t31-,32-,33?,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,52+,53+,54+,55-,56-/m1/s1 INCHIAUX=WYQNVWGZPNVVQH-NNVDLCNMSA-N PUBMED=GCA_BA.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271900 SCANS=673 51.15007 2639.139893 54.150341 2866.600098 55.80801 5746.189941 55.809521 24414.609375 55.812519 234723.34375 55.92392 4681.450195 61.985901 3337.469971 73.435432 3534.0 73.444382 3936.709961 74.181168 3239.51001 92.551514 6907.25 115.458977 3199.280029 152.045135 3547.47998 152.472427 3835.610107 153.998428 3525.320068 212.802353 3906.840088 484.309357 4537.470215 502.159515 29861.619141 502.19342 15383.389648 502.313599 4255684.0 502.436096 26987.109375 502.466614 29307.470703 503.262939 2661.149902 503.316833 96923.578125 520.321777 6128.100098 688.193359 4599.350098 850.773071 4309.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016271903 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O[C@@H]4C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]5C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@H]6[C@H]45)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)47-22-24-49-62-51(38-55(72)66(47,49)5)64(3)30-28-45(70)34-43(64)36-53(62)83-60(78)18-16-14-12-10-8-7-9-11-13-15-17-19-61(79)84-54-37-44-35-46(71)29-31-65(44,4)52-39-56(73)67(6)48(23-25-50(67)63(52)54)42(2)21-27-58(75)69-40-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=WRTIWCLVAIPPNA-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271903 SCANS=674 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271906 PEPMASS=1199.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Pentadecanedioic acid_Taurocholic acid (known isomers: 17; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C67H112N2O15S/c1-41(20-26-57(74)68-32-33-85(80,81)82)47-22-24-49-62-51(38-55(72)66(47,49)5)64(3)30-28-45(34-43(64)36-53(62)70)83-60(78)18-16-14-12-10-8-7-9-11-13-15-17-19-61(79)84-46-29-31-65(4)44(35-46)37-54(71)63-50-25-23-48(67(50,6)56(73)39-52(63)65)42(2)21-27-58(75)69-40-59(76)77/h41-56,62-63,70-73H,7-40H2,1-6H3,(H,68,74)(H,69,75)(H,76,77)(H,80,81,82)/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,62+,63+,64+,65+,66-,67-/m1/s1 INCHIAUX=RZIHBCPRMIZMDV-QNPMDWSPSA-N PUBMED=GCA_BA.mzML:scan:3517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271906 SCANS=675 52.202679 3103.080078 68.520088 3275.330078 74.9776 3259.030029 75.273399 3276.129883 87.512756 3529.570068 92.554367 5349.680176 95.323357 3394.310059 120.126373 4275.009766 136.512207 3616.73999 146.190887 3682.379883 167.035004 3740.600098 186.371246 4905.810059 203.143234 24914.119141 219.174271 80355.90625 239.508179 3847.040039 259.340271 4381.22998 691.009521 4411.040039 1224.188843 5357.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016271909 PEPMASS=556.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Succinic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47NO7/c1-18(4-9-25(32)31-17-27(35)36)22-7-8-23-21-6-5-19-16-20(38-28(37)11-10-26(33)34)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-24H,4-17H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)/t18-,19?,20-,21+,22-,23+,24+,29+,30-/m1/s1 INCHIAUX=NTJSXIWTDXLKDA-ZEKZYBDDSA-N PUBMED=GLCA_BA.mzML:scan:2981 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271909 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271909 SCANS=676 53.78191 1741.689941 58.065769 1797.380005 61.813629 21159.960938 62.33078 1654.26001 78.822899 2120.719971 81.070122 2234.560059 84.081398 4421.72998 86.096916 7636.830078 92.549789 9229.639648 95.085533 3095.139893 98.021782 10457.969727 109.572639 4399.189941 114.066307 4552.259766 115.086861 11519.290039 123.091911 79203.25 124.094994 8253.469727 128.107529 2666.01001 129.102463 28254.960938 135.11676 2629.26001 141.015839 44497.03125 154.122879 3025.340088 156.101501 5934.970215 156.149475 2483.860107 168.10199 3533.199951 183.112534 3769.120117 186.111938 7428.029785 197.128494 34034.890625 199.143631 4356.069824 200.127991 29348.939453 211.107941 3839.070068 217.154572 9699.549805 222.220963 2564.290039 225.102081 3219.48999 225.12326 43978.671875 229.120071 3138.129883 237.521103 2314.48999 243.133865 31096.300781 268.227448 3737.290039 270.181488 8347.639648 288.19165 5882.410156 296.257874 12415.830078 322.809998 2183.830078 326.267609 4416.140137 340.285248 4019.899902 400.493683 2962.689941 438.173492 6954.939941 438.297729 965912.875 456.308411 5120.419922 479.32486 10194.839844 556.324036 372511.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016271910 PEPMASS=551.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Succinic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47NO7/c1-18(4-9-25(32)31-17-27(35)36)22-7-8-23-21-6-5-19-16-20(38-28(37)11-10-26(33)34)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-24H,4-17H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)/t18-,19?,20-,21+,22-,23+,24+,29+,30-/m1/s1 INCHIAUX=NTJSXIWTDXLKDA-ZEKZYBDDSA-N PUBMED=GLCA_BA.mzML:scan:2978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271910 SCANS=677 51.246689 4251.379883 53.128441 3771.959961 55.054951 12265.740234 55.387211 3837.070068 57.070629 7837.899902 59.37421 3626.75 67.05497 20534.890625 69.070518 9282.299805 76.035629 10849.349609 76.040077 338126.65625 77.039436 4306.0 79.054939 25284.460938 81.070587 96524.53125 83.086243 23323.720703 84.081322 7294.259766 85.065483 70524.90625 86.096878 14255.410156 91.054863 26519.75 92.550453 9203.110352 93.07045 68603.46875 95.086113 111022.570312 97.10173 7353.410156 101.023773 104778.539062 104.077263 7375.660156 105.070259 64322.039062 105.947639 4539.950195 107.085907 138048.0 109.064636 5099.669922 109.101639 88633.921875 111.080994 16723.199219 117.070183 13042.269531 119.034157 33077.441406 119.085823 69642.953125 120.271957 4414.890137 121.09314 9341.769531 121.101433 118990.476562 123.082039 5752.25 123.091843 37426.578125 123.117073 38348.160156 124.095177 7538.399902 125.09623 6116.970215 129.102356 13518.009766 131.085556 46794.421875 133.101257 109022.117188 133.591507 4926.47998 135.116882 168406.328125 135.127396 7214.370117 137.096313 10372.040039 137.132339 9395.30957 143.085678 21072.359375 145.101151 73201.773438 147.116898 108793.476562 149.096115 9331.179688 149.132553 119577.132812 151.111755 25045.169922 156.149445 5171.899902 157.101059 35521.570312 158.081131 53373.351562 159.116791 120292.617188 161.13237 113864.710938 163.112091 25408.570312 163.148056 76349.976562 165.127045 11648.910156 171.116837 30832.080078 172.097 19695.089844 173.132584 55910.828125 175.14798 59405.738281 177.12767 66270.40625 177.163818 37080.78125 179.143433 6175.040039 185.132645 24594.580078 187.148102 96626.429688 189.16391 70647.898438 191.142944 27387.689453 191.180206 6558.930176 199.148178 42593.660156 201.163681 70795.023438 203.179245 42089.0 205.159195 17684.640625 212.128616 12621.030273 213.163712 148838.4375 215.179428 64790.050781 217.158066 7483.759766 217.195068 30520.800781 219.175201 13239.650391 226.143448 31776.75 227.179245 80755.492188 229.195114 60325.480469 231.174255 15847.669922 231.211502 10928.009766 233.190109 8988.75 238.143661 13444.980469 240.16037 24655.419922 241.195023 62759.0 243.210693 19717.199219 245.189438 24851.609375 245.226486 7995.97998 252.158981 29529.019531 252.389511 5528.220215 253.194733 17026.449219 254.174866 16304.639648 255.210556 17542.160156 259.206055 14566.799805 266.175018 28688.009766 267.210938 19145.029297 268.190277 12045.910156 280.190033 23453.070312 294.20636 14490.179688 295.24231 8686.169922 297.258057 8136.410156 299.273651 5258.529785 306.205719 20886.189453 320.222107 20397.5 322.240021 5662.580078 323.273132 541738.625 324.207092 5072.529785 334.237854 13328.379883 341.283691 500605.03125 370.310059 10032.769531 372.737213 5476.589844 398.304657 20147.890625 416.315796 1815385.75 551.362854 14328.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016271911 PEPMASS=632.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Undecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H61NO7/c1-25(13-18-32(39)38-24-34(42)43)29-16-17-30-28-15-14-26-23-27(19-21-36(26,2)31(28)20-22-37(29,30)3)45-35(44)12-10-8-6-4-5-7-9-11-33(40)41/h25-31H,4-24H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/t25-,26?,27-,28+,29-,30+,31+,36+,37-/m1/s1 INCHIAUX=KZMNMUNAVVXVEN-UNLWVMGHSA-N PUBMED=GLCA_BA.mzML:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271911 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271911 SCANS=678 53.81078 1986.050049 55.055111 3014.76001 59.588181 1952.47998 67.054871 10772.650391 69.070549 9984.660156 76.03569 2298.959961 76.040092 87855.46875 79.054863 8968.929688 81.066254 2824.790039 81.070633 39288.289062 83.086037 11091.919922 85.065422 15319.160156 91.054779 5134.100098 92.549568 3611.77002 93.065193 3306.719971 93.070473 35890.25 95.080643 2732.040039 95.086098 47634.839844 97.065178 5905.430176 97.101784 3987.790039 105.07032 25618.460938 107.079041 3390.679932 107.086021 47401.160156 109.094414 2989.219971 109.101639 42781.410156 111.080727 9286.650391 111.11689 4424.47998 112.075859 7406.180176 117.070267 6664.240234 119.085777 25629.730469 121.093208 4202.75 121.101433 57112.378906 123.080383 5580.589844 123.091637 10103.549805 123.116882 10130.370117 125.095909 3198.050049 131.085724 19317.660156 133.101242 42796.78125 135.080582 2454.800049 135.106308 2242.689941 135.116898 90766.929688 137.095718 6902.109863 137.132385 5912.459961 137.650009 2456.699951 138.01741 2113.090088 140.73056 2370.290039 143.085495 6770.080078 145.090759 3182.699951 145.101288 31542.25 147.116882 44117.871094 149.095703 4535.0 149.132599 47229.371094 151.111954 12957.219727 153.127502 21064.509766 157.101059 9408.410156 158.08107 23327.820312 159.116898 47154.019531 160.973129 2428.800049 161.132507 38057.960938 163.11174 15823.280273 163.148224 32550.650391 163.433578 2276.580078 165.127365 7627.569824 171.11647 10219.179688 172.096664 6796.310059 173.132462 26474.550781 175.112305 3238.810059 175.147629 18385.679688 177.127487 32158.490234 177.163467 14747.660156 179.143341 5402.580078 181.121994 2682.070068 185.132233 10500.75 187.148407 25691.929688 189.163818 23540.279297 191.143265 15749.570312 193.158463 2892.560059 198.112244 3002.73999 199.132538 3478.679932 199.148422 17089.710938 201.163956 19244.759766 203.142944 2683.189941 203.179337 19029.539062 205.158737 11495.450195 212.127899 6944.620117 213.163712 39418.03125 215.179047 20224.769531 217.143234 66799.976562 217.158524 2426.590088 217.194305 13396.879883 219.175537 3990.929932 226.143631 10266.959961 227.179535 23343.410156 229.195099 12445.179688 231.174728 14404.980469 231.210052 4399.049805 233.188736 2569.02002 238.14389 5958.569824 239.179001 4878.240234 240.158997 9438.889648 241.194977 20661.119141 243.210342 7823.209961 245.189011 6960.049805 252.159088 13876.639648 253.193848 3386.580078 254.174759 7361.379883 255.210663 4459.830078 259.205261 7860.149902 266.174622 9835.889648 267.210663 7487.040039 268.190216 3849.610107 269.101379 3424.72998 270.104248 3481.27002 271.109314 2927.300049 271.191132 5450.970215 280.190796 7311.080078 285.205444 4035.699951 294.207214 5300.970215 297.659363 2625.320068 306.20636 7245.009766 308.221588 3509.360107 315.216919 3695.899902 320.222595 7708.200195 323.273163 168618.6875 323.302917 1784.76001 327.25354 5727.879883 334.23941 4784.77002 341.283813 154313.203125 341.317505 1982.660034 398.305206 15334.490234 416.315918 299094.0 416.358734 2879.570068 632.410706 10312.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016271912 PEPMASS=565.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Glutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H49NO7/c1-19(7-12-26(33)32-18-28(36)37)23-10-11-24-22-9-8-20-17-21(39-29(38)6-4-5-27(34)35)13-15-30(20,2)25(22)14-16-31(23,24)3/h19-25H,4-18H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)/t19-,20?,21-,22+,23-,24+,25+,30+,31-/m1/s1 INCHIAUX=LMAGSXOLKNQMHL-RJNQSREMSA-N PUBMED=GLCA_BA.mzML:scan:3038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271912 SCANS=679 53.300282 2132.139893 53.303398 2221.570068 55.055149 5361.97998 57.07058 2383.290039 58.065811 2169.929932 61.54858 2396.030029 67.054932 16735.199219 67.227058 2402.290039 69.070717 7761.040039 72.139412 2520.050049 73.028862 2878.629883 76.547493 2748.73999 79.054947 10921.570312 81.070549 52169.800781 81.074944 4674.810059 82.919144 2216.610107 83.086143 12579.019531 84.081238 2694.330078 85.065468 27956.890625 86.097023 2709.840088 90.044006 3752.27002 90.055557 796124.125 91.054733 12519.879883 92.553452 4739.399902 93.070427 48442.949219 95.080368 4584.97998 95.086082 63285.339844 97.065323 3982.679932 97.101707 3871.52002 98.358833 2295.969971 101.023727 54377.039062 105.070343 41351.441406 107.085953 82081.960938 107.09333 3646.879883 107.581444 3037.280029 109.065376 3276.01001 109.101631 55180.058594 111.081093 7846.25 112.075996 3657.850098 114.091568 3964.189941 117.070427 10087.400391 118.08638 4764.040039 119.034187 15458.129883 119.085747 43002.578125 121.093178 5765.040039 121.101433 72455.023438 123.080566 8784.55957 123.091942 24648.009766 123.116966 17987.339844 125.096283 6614.410156 129.069946 3668.709961 129.102509 4667.22998 131.085678 31643.689453 133.101395 59912.070312 135.116852 88124.742188 137.096115 11234.360352 137.132996 4838.799805 143.08551 9186.849609 145.101273 52731.859375 147.116821 61742.429688 149.058777 2732.060059 149.096344 6493.22998 149.132462 58006.21875 151.111359 13684.509766 151.149338 3064.350098 157.100937 19406.830078 159.103424 3873.350098 159.116699 77262.773438 159.12886 4711.97998 161.132431 66040.859375 163.111938 9882.679688 163.148254 42213.429688 165.127655 8825.719727 171.116806 25853.800781 172.096619 21443.949219 173.132492 41173.738281 175.148315 32280.009766 177.127335 46164.0 177.1633 18590.240234 179.142929 7997.100098 185.132614 20574.939453 186.113388 5596.890137 187.148132 54477.359375 189.163483 33034.570312 191.143219 18004.740234 193.157837 3454.600098 197.131607 3467.610107 199.148224 27531.449219 201.163986 36093.648438 201.193054 2695.159912 203.144928 2822.610107 203.179398 23208.730469 205.159012 9734.240234 213.163605 74162.421875 215.179657 36550.160156 217.159241 6501.02002 217.195023 19111.929688 219.174179 9989.339844 226.144318 5809.430176 227.179062 43611.980469 229.19545 29176.039062 231.174271 11848.849609 231.210754 8865.05957 233.190735 4201.140137 240.160263 8371.610352 241.195007 41302.460938 243.210831 12614.709961 245.190613 16568.650391 247.207321 3804.429932 253.194992 9445.349609 254.175308 5586.180176 255.21106 7769.990234 257.225769 4128.359863 259.205811 7543.52002 266.174957 9069.540039 267.210754 13564.419922 268.19101 7546.189941 280.190277 6372.459961 281.225464 7574.129883 285.220367 2946.889893 294.204254 3807.22998 295.242828 4484.97998 297.257904 4293.52002 308.220764 3583.679932 320.22113 4283.209961 323.273193 245050.09375 341.283661 206524.03125 370.310089 5185.52002 398.306122 33244.769531 412.320801 5401.009766 416.316376 7751.870117 427.355469 2906.040039 430.331482 1024838.5625 509.343994 3604.870117 565.387817 9403.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016271913 PEPMASS=688.515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Pentadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C41H69NO7/c1-29(17-22-36(43)42-28-38(46)47)33-20-21-34-32-19-18-30-27-31(23-25-40(30,2)35(32)24-26-41(33,34)3)49-39(48)16-14-12-10-8-6-4-5-7-9-11-13-15-37(44)45/h29-35H,4-28H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)/t29-,30?,31-,32+,33-,34+,35+,40+,41-/m1/s1 INCHIAUX=IDUPDHLZULYANM-ACWHUGDHSA-N PUBMED=GLCA_BA.mzML:scan:3258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271913 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271913 SCANS=680 52.046371 1605.819946 58.656281 2069.149902 67.054703 2279.689941 70.549316 1880.670044 74.973282 1920.180054 81.07058 4761.279785 82.156883 2325.199951 88.110718 2219.899902 90.050728 2019.219971 90.055687 37743.128906 92.547058 3700.0 92.553391 25839.539062 93.070374 2468.929932 95.085953 7728.089844 107.085876 4814.200195 109.101547 4201.700195 119.08606 2723.030029 121.101112 6064.040039 123.091949 15265.769531 133.100983 3839.600098 135.116776 8070.149902 145.10083 4430.209961 147.117157 5444.209961 149.132019 6369.189941 159.116364 8954.820312 161.132523 5486.839844 163.147873 4206.370117 172.095917 2196.629883 173.132568 3150.560059 177.127197 5602.959961 184.540863 2170.139893 185.132935 2817.5 187.148468 4453.779785 201.163437 2741.939941 201.824707 2452.350098 213.163635 5383.109863 254.211105 6477.97998 255.214233 4312.200195 259.190094 7176.649902 267.209991 2457.98999 270.038971 2155.659912 280.226349 7740.370117 323.272949 23519.050781 341.28302 21563.560547 370.309204 2790.370117 410.373688 2384.459961 430.331207 41628.171875 480.616913 3113.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016271914 PEPMASS=660.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO7/c1-27(15-20-34(41)40-26-36(44)45)31-18-19-32-30-17-16-28-25-29(21-23-38(28,2)33(30)22-24-39(31,32)3)47-37(46)14-12-10-8-6-4-5-7-9-11-13-35(42)43/h27-33H,4-26H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/t27-,28?,29-,30+,31-,32+,33+,38+,39-/m1/s1 INCHIAUX=FSKAHJUKTLWATG-RCMBJRSFSA-N PUBMED=GLCA_BA.mzML:scan:3176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271914 SCANS=681 52.098358 1944.98999 53.3195 1991.150024 60.023319 1699.76001 67.05497 7764.189941 68.33519 2089.22998 69.070572 5405.97998 72.045303 3153.469971 73.995018 2165.929932 76.040077 59258.390625 79.054779 6125.370117 81.070587 27617.550781 83.086052 9847.120117 85.065437 11258.009766 91.054939 4945.899902 91.475769 2692.969971 92.552887 3538.51001 93.070557 17558.080078 95.086159 35826.96875 97.065117 3876.439941 97.101799 2786.800049 105.070152 16883.759766 107.085823 33174.121094 109.101646 26603.5 111.080627 3824.459961 112.076019 4719.149902 117.070686 3605.149902 119.085747 20101.109375 121.101433 38684.191406 123.083107 4112.799805 123.091911 22874.070312 123.116997 9653.549805 131.085785 14467.799805 133.101501 22260.939453 135.116959 44047.558594 137.095993 3366.540039 139.111282 3145.73999 143.085236 3448.709961 145.101059 19130.740234 147.116821 29700.880859 149.095917 3050.22998 149.132538 31976.5 151.111618 10158.740234 157.101776 8156.720215 158.081146 14271.450195 159.116898 31041.140625 161.132278 23932.109375 161.353012 2574.110107 163.111267 7793.649902 163.147827 24315.050781 171.116577 6854.399902 172.096222 3094.02002 173.132462 20070.199219 175.14856 12744.490234 177.127441 21726.089844 177.163742 9293.580078 181.158371 6253.5 185.132294 10249.69043 187.148193 16320.709961 189.163788 16585.789062 191.143326 9452.759766 199.14798 10568.360352 201.163391 14429.820312 203.179657 11879.660156 205.159195 3924.629883 213.16362 25148.029297 215.179337 13810.200195 217.194321 7780.97998 219.174347 2997.070068 226.143448 6152.490234 226.179611 19859.070312 227.180679 22780.929688 229.195084 9616.55957 231.174042 7047.029785 231.211105 4319.27002 233.189896 2845.139893 238.142654 3536.5 240.158875 5450.629883 241.195267 17589.759766 243.210999 6625.990234 244.190613 6697.319824 245.173141 33949.539062 252.159195 9029.879883 253.194962 3672.699951 254.173691 4752.740234 255.209229 3156.52002 259.205444 2749.100098 266.177216 3884.469971 267.209869 4588.890137 268.192291 2657.530029 280.192566 3002.959961 320.223511 3377.669922 323.241364 2243.360107 323.272888 97659.75 334.237488 2940.669922 341.28363 97238.023438 370.307892 2745.840088 398.303772 6027.220215 398.413727 3210.560059 416.315918 178728.890625 416.36026 2971.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016271915 PEPMASS=682.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO7/c1-27(15-20-34(41)40-26-36(44)45)31-18-19-32-30-17-16-28-25-29(21-23-38(28,2)33(30)22-24-39(31,32)3)47-37(46)14-12-10-8-6-4-5-7-9-11-13-35(42)43/h27-33H,4-26H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/t27-,28?,29-,30+,31-,32+,33+,38+,39-/m1/s1 INCHIAUX=FSKAHJUKTLWATG-RCMBJRSFSA-N PUBMED=GLCA_BA.mzML:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271915 SCANS=682 73.88575 2341.27002 74.804451 2037.420044 84.081108 1967.380005 92.553596 2820.22998 141.532547 2149.570068 159.600113 2243.120117 184.398254 1927.780029 267.155884 8416.860352 281.305054 2191.129883 438.299622 11077.629883 440.220703 2757.73999 452.313385 3426.139893 682.465393 26033.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016271917 PEPMASS=646.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H63NO7/c1-26(14-19-33(40)39-25-35(43)44)30-17-18-31-29-16-15-27-24-28(20-22-37(27,2)32(29)21-23-38(30,31)3)46-36(45)13-11-9-7-5-4-6-8-10-12-34(41)42/h26-32H,4-25H2,1-3H3,(H,39,40)(H,41,42)(H,43,44)/t26-,27?,28-,29+,30-,31+,32+,37+,38-/m1/s1 INCHIAUX=YZJHUPSGRBPKHW-QNWREDLPSA-N PUBMED=GLCA_BA.mzML:scan:3151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271917 SCANS=683 55.055069 4665.009766 55.583542 2004.619995 58.318439 2008.27002 61.764381 1881.310059 62.203709 1896.209961 67.054863 10695.820312 69.07048 9153.480469 71.625954 2021.109985 73.504601 2075.73999 76.040077 83148.90625 79.054672 8087.629883 81.070557 36648.140625 83.086189 15784.780273 85.065483 12105.410156 86.741867 2368.199951 90.913757 2059.050049 91.054787 7487.299805 92.548264 12857.769531 92.554787 16259.219727 93.070358 27245.589844 95.086166 34998.640625 97.065086 4842.839844 97.10157 2341.090088 105.07029 19019.740234 107.079132 3718.52002 107.085861 49842.011719 109.10154 34546.449219 111.080727 6163.049805 112.075882 4459.609863 114.589722 2120.300049 119.085716 26096.369141 121.093246 3717.179932 121.10144 50016.148438 123.080879 5600.310059 123.091759 7170.02002 123.116898 11004.669922 125.095947 2601.709961 129.069977 3889.360107 131.085907 15719.400391 133.101212 32982.921875 135.107391 4460.22998 135.116852 57932.570312 137.095947 4447.950195 137.132721 3396.929932 143.085693 7092.419922 145.101227 30024.699219 147.116852 43697.660156 149.132553 64207.460938 151.111832 12610.919922 157.101212 8721.5 158.080994 20723.980469 159.116821 39051.0 161.132523 34309.519531 163.111542 9330.969727 163.148132 25376.380859 165.127396 6995.259766 167.142715 11283.990234 171.116379 8588.530273 172.096558 7397.649902 173.132523 20070.869141 175.1483 20584.919922 177.12738 30357.109375 177.163513 12191.660156 185.132706 11304.629883 186.112076 3144.219971 187.148285 25784.310547 189.163788 20258.689453 191.142731 14672.540039 193.16011 2972.280029 199.14798 12652.959961 201.163818 17909.970703 203.179459 17707.369141 205.158478 8174.319824 212.128433 3647.459961 212.164368 16957.699219 213.16452 42102.71875 215.179947 17890.410156 217.159775 3646.580078 217.195129 12423.129883 219.173615 5097.439941 226.143875 9624.219727 227.179382 24022.699219 229.195236 13789.480469 230.175415 8289.740234 231.158188 74046.851562 231.210602 6066.279785 238.14415 5576.810059 240.159119 10258.570312 241.19516 21281.849609 243.210236 8795.69043 245.189453 6530.069824 245.226532 3729.899902 252.158875 14595.839844 253.195328 6995.950195 254.174744 5283.209961 255.208664 3228.26001 259.206177 6939.819824 266.1745 6842.870117 267.211365 6191.970215 268.188934 3550.73999 278.174072 2862.810059 280.190277 6385.049805 293.115631 2797.560059 294.205627 6015.459961 306.207581 5867.370117 308.221313 4625.410156 318.573914 2576.77002 320.22113 7140.879883 323.273224 164592.125 334.236053 4376.100098 341.2836 165242.65625 398.305603 10795.589844 416.315674 335886.125 646.511963 5532.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016271919 PEPMASS=668.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H63NO7/c1-26(14-19-33(40)39-25-35(43)44)30-17-18-31-29-16-15-27-24-28(20-22-37(27,2)32(29)21-23-38(30,31)3)46-36(45)13-11-9-7-5-4-6-8-10-12-34(41)42/h26-32H,4-25H2,1-3H3,(H,39,40)(H,41,42)(H,43,44)/t26-,27?,28-,29+,30-,31+,32+,37+,38-/m1/s1 INCHIAUX=YZJHUPSGRBPKHW-QNWREDLPSA-N PUBMED=GLCA_BA.mzML:scan:3158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271919 SCANS=684 51.5574 1639.140015 59.412762 1630.420044 74.271873 2804.439941 75.354729 1922.430054 92.550911 4008.090088 100.265289 2083.429932 123.091614 2503.590088 129.102692 2462.52002 130.09346 2247.659912 137.638428 2011.349976 253.139862 15940.879883 262.362305 2511.939941 336.095306 2222.0 438.296417 23219.210938 439.408478 2496.070068 668.449097 43536.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016271920 PEPMASS=604.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Azelaic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO7/c1-23(11-16-30(37)36-22-32(40)41)27-14-15-28-26-13-12-24-21-25(17-19-34(24,2)29(26)18-20-35(27,28)3)43-33(42)10-8-6-4-5-7-9-31(38)39/h23-29H,4-22H2,1-3H3,(H,36,37)(H,38,39)(H,40,41)/t23-,24?,25-,26+,27-,28+,29+,34+,35-/m1/s1 INCHIAUX=NFGBLKAGGAWFKJ-VZSLAUTESA-N PUBMED=GLCA_BA.mzML:scan:3236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271920 SCANS=685 51.423168 1448.680054 58.855782 1922.640015 64.524078 1588.079956 65.166008 1617.880005 65.763237 1589.209961 81.069847 2144.22998 92.553528 3657.120117 97.810677 1743.650024 109.101196 2279.850098 112.397057 2018.640015 120.090431 2363.090088 122.771423 2262.379883 123.083557 2055.929932 123.091743 8599.160156 125.211372 1759.930054 235.60228 1905.119995 250.003815 1872.630005 291.191071 5414.390137 309.167847 2954.330078 309.2034 65749.101562 318.205658 10778.959961 318.23999 2699.199951 336.214203 39453.621094 424.405731 2582.629883 577.404541 8353.419922 604.417419 35877.171875 613.803101 2372.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016271923 PEPMASS=716.546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO7/c1-31(19-24-38(45)44-30-40(48)49)35-22-23-36-34-21-20-32-29-33(25-27-42(32,2)37(34)26-28-43(35,36)3)51-41(50)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-39(46)47/h31-37H,4-30H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/t31-,32?,33-,34+,35-,36+,37+,42+,43-/m1/s1 INCHIAUX=YYKUNCTWFWXLRX-FHWOEJKTSA-N PUBMED=GLCA_BA.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271923 SCANS=686 55.476219 2191.899902 57.070431 1908.579956 60.87188 1920.349976 66.89975 1874.310059 67.054871 4543.779785 68.034691 2332.139893 76.040077 19602.910156 79.054916 3132.840088 81.070717 17041.099609 83.086113 4272.75 85.065422 3785.199951 89.360458 2277.159912 90.055603 33304.378906 91.054497 3444.310059 92.551147 8817.599609 93.070297 10900.889648 94.576431 2940.790039 95.086121 16207.709961 97.101181 2874.439941 105.070168 9298.969727 107.085876 21376.650391 109.101562 15214.870117 112.076317 2744.340088 119.085747 10767.019531 119.202248 2277.77002 121.10157 20050.060547 123.080887 2466.790039 123.091522 3920.050049 123.116997 5027.319824 131.085388 5428.75 133.101212 16450.330078 135.116806 22893.019531 139.111694 2848.649902 145.101562 12282.219727 147.117218 17221.320312 149.132706 21973.029297 151.111313 5310.950195 157.101349 5706.830078 158.081299 6734.879883 159.117172 20011.410156 161.132568 18382.289062 163.111679 3783.340088 163.147858 9017.94043 165.884674 2339.97998 171.116882 6071.700195 172.096558 5410.52002 173.132477 10773.099609 175.148026 8190.299805 177.12706 13267.280273 177.16362 6543.689941 184.215652 2252.48999 185.132401 7828.22998 187.148102 9059.900391 189.163788 9603.019531 191.14389 5461.060059 199.148224 7081.029785 201.163559 9335.740234 203.179871 6807.200195 205.159912 2621.75 206.723312 2533.719971 213.16452 12532.110352 215.17981 8511.370117 217.194107 5169.060059 219.210464 2380.219971 226.144424 3821.860107 227.179657 10321.669922 229.193939 7214.319824 231.173981 3775.919922 231.213272 2806.280029 241.19487 7666.529785 245.189438 2527.02002 252.159271 4314.740234 254.175064 4433.899902 301.237701 13197.75 320.221832 3569.189941 323.23584 3100.25 323.273621 59405.5 341.28363 61921.898438 398.30426 6379.97998 416.259003 4455.169922 416.315674 95969.539062 430.331421 23716.150391 432.574585 3094.75 656.191528 2520.820068 727.228455 2985.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016271925 PEPMASS=733.574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO7/c1-31(19-24-38(45)44-30-40(48)49)35-22-23-36-34-21-20-32-29-33(25-27-42(32,2)37(34)26-28-43(35,36)3)51-41(50)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-39(46)47/h31-37H,4-30H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/t31-,32?,33-,34+,35-,36+,37+,42+,43-/m1/s1 INCHIAUX=YYKUNCTWFWXLRX-FHWOEJKTSA-N PUBMED=GLCA_BA.mzML:scan:3349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271925 SCANS=687 54.242321 1796.839966 60.18148 1795.75 64.855186 2146.100098 66.021957 1874.540039 90.055496 9280.160156 91.927887 2262.820068 92.551353 4374.439941 99.704971 2205.649902 104.488663 2296.149902 107.354599 2079.969971 111.607063 2061.129883 128.175873 2105.97998 193.37677 2249.0 194.604416 2239.22998 282.566345 2554.27002 287.221191 3326.439941 323.27359 9040.5 341.284424 5968.870117 430.331635 18134.009766 548.571106 2561.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016271928 PEPMASS=733.574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO7/c1-31(19-24-38(45)44-30-40(48)49)35-22-23-36-34-21-20-32-29-33(25-27-42(32,2)37(34)26-28-43(35,36)3)51-41(50)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-39(46)47/h31-37H,4-30H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/t31-,32?,33-,34+,35-,36+,37+,42+,43-/m1/s1 INCHIAUX=YYKUNCTWFWXLRX-FHWOEJKTSA-N PUBMED=GLCA_BA.mzML:scan:3284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271928 SCANS=688 56.24229 2024.48999 60.178501 1935.459961 61.629341 1925.209961 76.040009 14717.950195 76.043449 2488.72998 76.583687 2093.709961 81.070251 4863.189941 92.552963 4396.060059 93.07029 4541.52002 95.085793 6513.399902 107.085388 3648.290039 109.10144 4032.439941 115.940292 2615.790039 119.0858 3300.370117 121.101158 7824.439941 121.750168 2192.120117 123.092003 11489.259766 131.085632 3011.909912 133.101624 4898.899902 135.116531 8021.310059 140.280548 2372.649902 147.116837 6573.169922 149.132324 4975.97998 158.081161 4640.399902 159.117157 3067.469971 161.132538 4005.02002 163.147827 5821.069824 166.7061 2509.929932 173.131958 5169.569824 175.148148 2748.620117 177.127548 2722.139893 199.148895 2563.669922 213.163971 4661.529785 215.180283 2850.159912 227.17804 3736.860107 241.195969 2874.570068 252.159317 2376.449951 259.564758 2676.639893 287.221985 9268.110352 297.766602 2638.52002 323.273499 21068.419922 341.284821 19565.970703 362.81308 2735.550049 398.307129 2707.209961 416.315735 57583.320312 550.876343 2591.469971 657.808777 2750.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016271931 PEPMASS=702.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Hexadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H71NO7/c1-30(18-23-37(44)43-29-39(47)48)34-21-22-35-33-20-19-31-28-32(24-26-41(31,2)36(33)25-27-42(34,35)3)50-40(49)17-15-13-11-9-7-5-4-6-8-10-12-14-16-38(45)46/h30-36H,4-29H2,1-3H3,(H,43,44)(H,45,46)(H,47,48)/t30-,31?,32-,33+,34-,35+,36+,41+,42-/m1/s1 INCHIAUX=NKNXVRINRGDUAE-XQIVKDONSA-N PUBMED=GLCA_BA.mzML:scan:3222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271931 SCANS=689 55.055222 2221.52002 55.675259 1810.119995 58.795681 1688.23999 60.256741 1946.329956 61.53529 1872.170044 63.836071 1589.569946 67.054932 1982.76001 68.526947 2171.649902 69.023659 2197.889893 69.070648 4565.189941 76.039963 5926.77002 81.07029 3631.080078 83.086113 3378.080078 92.549004 12286.599609 92.555321 6971.370117 93.070518 5610.25 95.086159 11925.870117 97.101608 4685.649902 99.765038 2140.830078 105.070099 2111.909912 107.085777 7542.939941 109.101448 7558.350098 119.085281 2791.110107 121.101151 8276.070312 123.091873 5938.640137 123.117157 3472.879883 125.095947 2413.070068 133.101196 3106.47998 135.11673 16075.339844 145.101135 4918.350098 147.116806 5018.890137 149.132294 6549.950195 153.126373 2707.439941 161.132919 3231.409912 163.148315 4801.160156 166.802155 2097.110107 177.127151 4284.589844 187.148056 2833.669922 205.194672 5969.620117 213.163483 2949.860107 215.179703 3797.530029 223.206497 4238.450195 227.179474 3008.0 241.193985 2392.620117 251.199631 3276.659912 268.226562 3046.310059 268.889465 2297.25 280.226776 21231.529297 287.221466 51482.171875 298.238098 6679.149902 308.220825 8871.450195 319.262573 6991.939941 323.2724 11221.570312 326.232239 31190.269531 340.253143 2432.969971 341.283173 9065.879883 416.270477 2837.75 416.317017 22161.140625 534.255859 2798.040039 572.490479 2591.48999 718.753906 2760.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016271934 PEPMASS=702.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Hexadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H71NO7/c1-30(18-23-37(44)43-29-39(47)48)34-21-22-35-33-20-19-31-28-32(24-26-41(31,2)36(33)25-27-42(34,35)3)50-40(49)17-15-13-11-9-7-5-4-6-8-10-12-14-16-38(45)46/h30-36H,4-29H2,1-3H3,(H,43,44)(H,45,46)(H,47,48)/t30-,31?,32-,33+,34-,35+,36+,41+,42-/m1/s1 INCHIAUX=NKNXVRINRGDUAE-XQIVKDONSA-N PUBMED=GLCA_BA.mzML:scan:3280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271934 SCANS=690 52.37764 2233.790039 55.055012 6801.209961 67.055069 14704.639648 69.070488 11841.660156 70.872963 2466.889893 76.035713 4878.890137 76.040077 158112.28125 79.05484 12703.849609 79.884377 2423.610107 79.900513 2403.409912 81.066193 3650.669922 81.070633 53770.128906 83.086197 19874.800781 85.065514 23301.109375 91.054619 13767.94043 92.553047 9280.650391 93.07045 50236.640625 95.086121 75825.976562 95.092216 4660.049805 97.065063 3740.639893 97.101692 7434.589844 99.080963 5855.100098 104.070747 3626.070068 105.07029 36621.648438 107.085983 77758.40625 108.124573 2409.600098 109.065018 3011.73999 109.101608 61742.960938 111.080757 12059.5 111.117073 3098.780029 112.075958 8679.830078 114.055023 4698.419922 117.069992 8897.75 119.085793 42794.730469 121.101463 78023.726562 123.080627 5855.109863 123.09169 6558.25 123.117088 28020.550781 125.096123 11382.030273 126.092117 3234.0 129.069824 4761.910156 131.085754 26970.429688 133.101349 63491.949219 135.080856 3504.360107 135.116898 99762.820312 137.09613 9135.459961 137.132401 7443.700195 139.111557 5733.600098 143.085297 13675.889648 144.093842 3243.899902 145.101196 45767.429688 147.116852 72108.078125 149.096024 6486.439941 149.132614 78047.65625 151.111893 17483.320312 153.126602 3717.179932 155.084579 2681.02002 157.10141 16812.550781 158.081161 33428.929688 159.116867 70141.023438 161.120331 5085.52002 161.132614 61495.351562 163.111893 22116.839844 163.148148 48107.988281 165.12735 8748.070312 167.353104 2776.139893 171.116959 16510.140625 172.097015 10238.269531 173.13266 35786.78125 175.148224 37420.730469 177.12735 46144.941406 177.163849 27379.570312 179.142822 7382.600098 184.098007 3697.120117 185.132431 19178.269531 187.148041 51680.371094 189.163696 41892.691406 191.143051 25875.699219 193.158417 4117.740234 198.11232 4307.0 199.148666 24671.689453 200.127625 4934.720215 201.164001 34423.359375 203.179214 26473.5 205.160065 12704.540039 205.194809 9736.030273 212.129044 5793.529785 213.163712 61680.570312 215.179031 32154.339844 217.159698 6263.549805 217.194962 26572.019531 219.17424 8959.05957 223.20549 5448.75 224.128769 5206.200195 226.143417 17465.339844 227.179001 39045.429688 229.194275 17375.880859 231.173904 13908.75 231.210358 7948.890137 233.190506 7595.040039 238.143723 9175.080078 239.179092 4217.399902 240.15976 15058.580078 241.195114 30901.089844 243.211212 11203.169922 245.189957 17184.529297 252.158813 23059.089844 253.19545 6017.509766 254.174683 11850.969727 255.210358 7610.629883 257.224762 3480.149902 259.204498 9273.450195 266.174194 15602.950195 267.21167 13529.400391 268.189453 5339.620117 268.962738 3293.209961 280.191193 9753.280273 281.227875 4088.080078 283.239471 2876.98999 287.221497 93352.367188 294.206207 7471.299805 297.256775 6573.660156 299.272186 4521.72998 306.206573 9410.549805 308.222778 7201.299805 320.221802 10668.740234 323.273163 266901.5 334.237885 11684.049805 341.28363 250983.859375 355.724274 2978.310059 370.309265 6063.97998 380.742554 3038.469971 398.305389 27513.890625 416.315887 490203.9375 476.513184 2870.209961 718.774841 3591.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016271937 PEPMASS=744.579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Nonadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C45H77NO7/c1-33(21-26-40(47)46-32-42(50)51)37-24-25-38-36-23-22-34-31-35(27-29-44(34,2)39(36)28-30-45(37,38)3)53-43(52)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-41(48)49/h33-39H,4-32H2,1-3H3,(H,46,47)(H,48,49)(H,50,51)/t33-,34?,35-,36+,37-,38+,39+,44+,45-/m1/s1 INCHIAUX=XYXQJBQGCHEMQD-PFRSUQJFSA-N PUBMED=GLCA_BA.mzML:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271937 SCANS=691 60.303829 1856.02002 61.263378 1842.589966 81.070419 2898.0 90.050522 3233.600098 90.055611 42681.390625 92.551842 4155.5 93.070183 3580.610107 93.903992 2405.48999 95.085777 3865.73999 105.070389 4170.459961 107.085876 6163.720215 114.408989 2599.909912 119.085472 2870.840088 121.101433 4739.439941 133.100693 4076.0 135.116943 6516.549805 145.101059 4438.129883 147.116226 4765.399902 149.132462 6236.470215 159.116013 3804.159912 161.132126 5385.22998 163.111542 3018.290039 163.148193 3506.530029 177.126968 3600.030029 187.147903 2473.969971 213.162674 3352.949951 227.179092 2547.949951 237.084152 2127.800049 241.194901 3631.050049 254.174454 2819.899902 315.253754 4269.259766 323.27356 21631.640625 341.284973 19351.830078 402.688293 2731.149902 430.332275 34751.511719 481.195312 2747.100098 525.415039 3138.340088 549.272034 2742.98999 718.196838 3407.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016271940 PEPMASS=761.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Nonadecanedioic acid (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C45H77NO7/c1-33(21-26-40(47)46-32-42(50)51)37-24-25-38-36-23-22-34-31-35(27-29-44(34,2)39(36)28-30-45(37,38)3)53-43(52)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-41(48)49/h33-39H,4-32H2,1-3H3,(H,46,47)(H,48,49)(H,50,51)/t33-,34?,35-,36+,37-,38+,39+,44+,45-/m1/s1 INCHIAUX=XYXQJBQGCHEMQD-PFRSUQJFSA-N PUBMED=GLCA_BA.mzML:scan:3378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271940 SCANS=692 53.88229 1718.47998 58.157169 1980.969971 81.07058 2580.550049 92.551903 4100.189941 95.086037 4992.959961 104.071083 21543.980469 123.083008 2779.98999 123.091881 41891.238281 124.095108 7162.759766 135.117325 2482.439941 147.117157 4853.450195 149.799942 2289.77002 158.663834 2427.100098 159.116745 3523.580078 163.145523 3017.72998 177.126968 3924.01001 213.165009 3538.060059 323.271667 13029.160156 341.283234 8875.879883 416.314178 7843.459961 444.346436 20346.460938 659.718079 3167.919922 761.583557 3080.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016271942 PEPMASS=674.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Tetradecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO7/c1-28(16-21-35(42)41-27-37(45)46)32-19-20-33-31-18-17-29-26-30(22-24-39(29,2)34(31)23-25-40(32,33)3)48-38(47)15-13-11-9-7-5-4-6-8-10-12-14-36(43)44/h28-34H,4-27H2,1-3H3,(H,41,42)(H,43,44)(H,45,46)/t28-,29?,30-,31+,32-,33+,34+,39+,40-/m1/s1 INCHIAUX=BXBDAOYOOJUTEL-DYVKWMAISA-N PUBMED=GLCA_BA.mzML:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271942 SCANS=693 60.135422 1856.98999 67.054863 2864.98999 76.040222 16294.330078 81.070282 7452.689941 83.086327 2847.290039 85.065071 3126.840088 88.175591 1872.469971 89.013588 2103.169922 90.055603 2837.280029 92.550797 12398.75 93.070084 4951.060059 93.85656 2096.889893 95.086014 10418.299805 104.071037 17622.970703 105.070137 3052.580078 107.085587 8474.629883 109.101509 5087.77002 111.360268 2079.649902 111.995522 2524.350098 117.880287 2184.26001 119.085564 6726.040039 121.101631 12829.790039 123.091843 3678.810059 123.116997 3659.199951 133.101013 4391.430176 135.116989 13855.80957 137.096161 2466.179932 137.518997 1991.430054 138.060181 2103.340088 139.167007 2491.780029 145.101044 8095.009766 147.116287 8184.680176 149.132645 10654.75 151.112473 2433.540039 153.315704 2202.47998 158.081253 4283.279785 159.116776 7070.129883 161.132401 9724.660156 163.148102 7713.839844 171.115768 3346.02002 173.132324 6513.129883 175.148117 4017.679932 177.12764 6132.080078 177.163864 5972.109863 187.147705 6650.410156 189.16394 2969.120117 191.142441 2776.810059 199.14888 2586.419922 201.16391 6029.689941 203.179886 3156.350098 211.096527 2923.73999 213.163849 8481.30957 215.179169 3592.199951 221.57518 2225.219971 227.179077 5298.160156 231.174896 2787.870117 239.091156 6667.290039 240.196198 18173.109375 241.197861 13666.280273 243.211685 2371.590088 245.189346 2707.26001 258.207001 5545.279785 259.187836 11858.19043 259.212982 3289.379883 323.273346 35595.421875 341.283081 30073.820312 398.305115 4340.810059 416.315979 58611.980469 430.330872 3983.830078 444.345459 9426.44043 584.389648 2653.01001 584.99292 2580.860107 647.210632 2730.429932 685.429199 2581.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016271945 PEPMASS=562.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Adipic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO7/c1-20(8-13-27(34)33-19-29(37)38)24-11-12-25-23-10-9-21-18-22(40-30(39)7-5-4-6-28(35)36)14-16-31(21,2)26(23)15-17-32(24,25)3/h20-26H,4-19H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)/t20-,21?,22-,23+,24-,25+,26+,31+,32-/m1/s1 INCHIAUX=MVKQLTFOQHFMBW-IAWNTFAUSA-N PUBMED=GLCA_BA.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271945 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271945 SCANS=694 53.18578 1668.790039 53.376122 1987.0 55.054958 3180.790039 56.145061 1671.349976 57.301781 1512.77002 58.06591 3371.75 66.673187 2089.699951 67.054901 4336.399902 67.203957 2068.73999 69.070618 4520.850098 74.060867 20722.230469 74.787331 2163.570068 75.063828 3501.580078 75.898643 1652.890015 76.036163 2660.590088 76.040077 33401.398438 79.054657 3068.25 79.656731 1848.290039 81.070763 12241.219727 81.749397 1874.920044 83.04969 2996.679932 83.086121 5765.850098 84.081459 6722.899902 85.065468 10199.30957 86.097076 4714.899902 89.250069 2090.51001 91.054764 2629.290039 92.550903 6892.790039 93.070374 14211.55957 95.086121 20619.669922 96.089783 2144.040039 97.065582 2288.199951 97.101448 2976.850098 100.076569 2414.889893 101.024239 2493.070068 101.060349 12614.200195 103.087044 34111.699219 104.084137 1972.160034 104.090286 6988.640137 105.070267 10360.459961 107.0858 18895.660156 109.101448 12909.410156 111.044228 6620.680176 111.080299 2090.47998 112.075684 8727.669922 114.055321 2536.969971 114.091591 3607.189941 119.085709 8670.969727 121.101334 22670.039062 123.091873 149854.390625 123.116814 6002.290039 124.095383 22557.890625 127.086861 27728.550781 128.070618 8811.849609 128.090179 12296.870117 129.054932 17294.519531 129.102142 11601.110352 131.085648 5498.189941 133.100967 17301.300781 135.116806 29153.140625 136.119598 3086.469971 137.133026 2288.26001 140.070084 10055.110352 141.065964 4940.930176 143.084717 3134.219971 145.097183 35748.621094 146.081573 4179.0 146.100922 12528.139648 147.065094 32840.96875 147.104492 3060.969971 147.11676 16889.550781 148.120407 2280.330078 149.132446 23785.25 151.111938 4015.52002 152.946899 1911.780029 157.100861 4533.990234 158.080887 22035.109375 159.116714 18865.679688 160.119675 2250.179932 161.132065 17012.740234 163.147903 12018.55957 165.126099 2918.939941 167.08139 7411.430176 168.065659 7579.560059 168.084793 2841.379883 171.116013 4203.350098 172.097 5804.359863 173.132935 11325.0 175.14801 7927.069824 176.150742 2444.27002 177.127151 10815.509766 177.163788 7464.140137 185.133102 6098.02002 186.076294 30747.859375 186.789124 2194.580078 187.147995 13472.549805 189.163971 11528.320312 191.143127 6632.180176 199.147644 4068.840088 201.16391 10859.709961 203.17955 4642.689941 204.087082 13455.110352 205.157623 4328.799805 213.16362 19355.689453 215.179535 9107.360352 217.194626 3709.899902 226.144104 2845.959961 227.178986 11469.370117 229.194733 6962.200195 231.173386 2587.76001 231.209824 2187.01001 238.144516 3140.389893 240.158875 3472.830078 241.194626 8759.099609 243.209351 2264.959961 245.18956 3074.01001 252.158646 5308.459961 255.207443 2716.600098 261.213959 2055.189941 266.175598 2271.919922 267.20993 3156.959961 280.189301 2993.570068 306.206909 2616.969971 323.273041 69975.15625 324.275604 10142.139648 325.278412 12097.089844 341.243774 3803.879883 341.2836 63002.390625 341.325073 3618.629883 342.286285 8840.799805 343.290802 8274.990234 372.318939 3311.679932 398.305786 4974.689941 399.307343 6560.47998 400.308594 5874.609863 416.259583 4984.970215 416.315521 126934.976562 416.358063 2375.060059 417.318726 8384.0 418.321686 14337.269531 444.360107 3420.189941 445.366974 5251.189941 463.377899 4653.299805 544.403625 3446.47998 562.465088 5746.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016271948 PEPMASS=562.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Adipic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO7/c1-20(8-13-27(34)33-19-29(37)38)24-11-12-25-23-10-9-21-18-22(40-30(39)7-5-4-6-28(35)36)14-16-31(21,2)26(23)15-17-32(24,25)3/h20-26H,4-19H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)/t20-,21?,22-,23+,24-,25+,26+,31+,32-/m1/s1 INCHIAUX=MVKQLTFOQHFMBW-IAWNTFAUSA-N PUBMED=GLCA_BA.mzML:scan:3065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271948 SCANS=695 55.465469 1566.439941 62.489639 6104.390137 67.055069 5356.799805 69.070503 2977.439941 70.692528 2140.840088 76.040001 9682.360352 79.055038 5359.950195 81.070488 19159.210938 83.086037 3837.149902 85.065369 6105.939941 87.04467 8236.990234 90.055618 128096.476562 91.054779 3720.850098 92.550873 8626.330078 93.07048 12932.400391 95.086113 23030.730469 97.1017 4437.609863 101.023529 2821.110107 101.060188 2156.969971 101.071762 2399.51001 104.07106 60598.820312 105.07032 11031.389648 107.085907 23995.800781 109.101341 18540.240234 111.044617 2039.27002 111.080711 3333.389893 115.039436 17064.039062 115.0867 2562.610107 117.070221 3095.110107 119.085732 13537.009766 121.101357 21470.179688 123.082077 4574.350098 123.091957 39067.070312 123.117279 8784.959961 127.087029 17483.789062 128.070343 2787.550049 128.090469 3701.26001 129.054565 4425.049805 129.102417 7084.339844 131.085907 6320.169922 133.049774 8754.570312 133.101547 16048.759766 135.080719 3160.47998 135.116806 29390.910156 143.085266 2238.570068 145.100845 14891.75 147.065018 3183.090088 147.116547 20465.720703 149.132736 21670.369141 151.112015 4811.560059 153.128433 2633.159912 157.101685 6976.080078 158.08107 2581.580078 159.117111 23191.730469 161.132477 16941.990234 162.390411 1996.23999 163.111923 4957.419922 163.147781 15978.049805 167.08168 4565.379883 168.083984 2255.27002 171.116974 5344.919922 172.097137 4583.319824 173.09198 2774.919922 173.132736 10984.070312 175.148499 8832.299805 177.12738 15788.450195 177.164429 8269.169922 185.13298 6656.22998 186.112686 3675.429932 187.147964 16195.540039 189.164215 7791.879883 191.143234 10166.320312 193.085587 3583.320068 199.148758 8769.200195 201.163803 13667.259766 203.179581 7452.799805 205.159531 5240.109863 213.163559 22107.5 215.178955 10927.339844 217.196335 6438.649902 221.080994 2823.149902 227.179535 13925.129883 229.194931 6423.720215 231.17511 6048.220215 239.092026 6448.120117 241.194138 12388.790039 243.210251 2517.48999 252.161591 2755.889893 254.174835 3971.310059 257.10379 4902.430176 266.175568 6676.75 267.209167 3331.149902 294.207306 3285.23999 323.273041 80377.257812 323.309937 4014.320068 324.275635 11701.5 341.283783 72692.539062 341.324768 3926.790039 342.287384 8119.089844 347.115662 2249.469971 358.663971 2160.219971 398.306458 9750.299805 416.316101 20092.800781 417.319336 37811.019531 430.271729 3473.179932 430.285675 1790.390015 430.331573 124098.921875 444.348297 27845.289062 516.365967 2998.26001 562.408447 116003.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016271951 PEPMASS=730.562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO7/c1-32(20-25-39(46)45-31-41(49)50)36-23-24-37-35-22-21-33-30-34(26-28-43(33,2)38(35)27-29-44(36,37)3)52-42(51)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-40(47)48/h32-38H,4-31H2,1-3H3,(H,45,46)(H,47,48)(H,49,50)/t32-,33?,34-,35+,36-,37+,38+,43+,44-/m1/s1 INCHIAUX=DVLYUUGSUGYPQZ-CFFPNZTLSA-N PUBMED=GLCA_BA.mzML:scan:3380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271951 SCANS=696 51.75882 1944.030029 57.393028 2336.469971 67.054909 5526.890137 69.070557 2675.560059 76.040108 19573.570312 77.557579 2259.030029 79.054771 2852.209961 81.070541 16770.509766 83.086197 5958.890137 85.065269 5285.75 91.054672 4739.339844 92.551338 19646.949219 93.070671 13171.099609 95.086166 21064.490234 97.921043 2623.209961 104.071007 82331.476562 105.07016 9620.450195 107.085823 21333.199219 109.101624 18067.679688 111.08078 4459.700195 119.085419 10481.169922 121.10144 18172.019531 123.11702 6560.470215 131.085526 7830.060059 133.101074 13772.009766 135.116806 26238.660156 143.085724 2906.639893 145.101471 16061.820312 147.116852 17773.400391 149.132523 20539.490234 151.111465 7045.0 156.461868 2409.73999 157.101151 4655.379883 158.080994 3220.080078 159.116898 20608.509766 161.13237 18687.599609 163.14801 10784.5 165.127548 3108.199951 171.116608 5678.290039 173.132401 11929.849609 175.147964 9234.679688 177.127609 10833.820312 177.163727 9612.580078 180.68779 2695.879883 185.132233 8316.830078 186.11232 5241.299805 187.148575 17194.050781 189.163132 11046.589844 191.142838 7280.02002 199.147903 6225.220215 201.163483 7113.189941 203.179855 5845.790039 213.164474 17798.75 215.17981 7424.680176 217.194717 4733.410156 227.179321 8810.370117 229.19429 5868.160156 231.175049 4532.029785 241.194489 8227.799805 245.189484 3545.419922 254.175522 4019.51001 255.20961 2670.860107 267.210419 5874.830078 280.190369 3113.090088 287.220673 9197.709961 296.256836 4369.080078 297.260864 5958.279785 315.250977 5897.899902 323.273346 66782.757812 341.2836 49286.929688 398.305115 7943.600098 416.315796 58219.011719 444.347748 61027.910156 554.140747 2808.969971 718.704529 3091.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271953 PEPMASS=752.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO7/c1-32(20-25-39(46)45-31-41(49)50)36-23-24-37-35-22-21-33-30-34(26-28-43(33,2)38(35)27-29-44(36,37)3)52-42(51)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-40(47)48/h32-38H,4-31H2,1-3H3,(H,45,46)(H,47,48)(H,49,50)/t32-,33?,34-,35+,36-,37+,38+,43+,44-/m1/s1 INCHIAUX=DVLYUUGSUGYPQZ-CFFPNZTLSA-N PUBMED=GLCA_BA.mzML:scan:3390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271953 SCANS=697 51.68475 1926.839966 52.64502 1848.939941 68.14183 2294.27002 86.46875 2081.22998 92.553673 3267.02002 337.234344 15969.839844 438.298004 22885.849609 574.621338 2983.659912 718.084656 3920.389893 752.543579 34518.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016271955 PEPMASS=747.589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO7/c1-32(20-25-39(46)45-31-41(49)50)36-23-24-37-35-22-21-33-30-34(26-28-43(33,2)38(35)27-29-44(36,37)3)52-42(51)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-40(47)48/h32-38H,4-31H2,1-3H3,(H,45,46)(H,47,48)(H,49,50)/t32-,33?,34-,35+,36-,37+,38+,43+,44-/m1/s1 INCHIAUX=DVLYUUGSUGYPQZ-CFFPNZTLSA-N PUBMED=GLCA_BA.mzML:scan:3336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271955 SCANS=698 50.66227 1814.560059 54.3078 1904.77002 67.054749 3735.320068 72.594681 1961.130005 76.039688 2678.76001 77.353363 2333.320068 81.070511 6288.069824 83.086014 3979.310059 83.242188 2189.48999 85.065308 2274.77002 90.055603 77681.6875 92.547943 7037.240234 92.554314 13069.389648 93.07048 6617.22998 95.086349 12331.490234 105.070381 7351.939941 107.085823 12777.679688 109.101341 11234.969727 111.080833 2718.560059 112.423309 2610.639893 117.462563 2283.100098 119.085518 9195.330078 121.101486 9749.450195 125.096001 2233.429932 131.084991 3924.47998 133.100967 10813.849609 135.116776 15429.889648 137.131317 2217.01001 145.101044 9017.480469 147.116776 9472.959961 149.044952 2266.909912 149.132767 11571.929688 151.111893 6485.589844 159.116821 14881.69043 161.132416 9085.150391 163.147949 9079.969727 165.127441 3669.360107 171.11734 4012.179932 172.09642 3699.469971 173.132217 5712.870117 175.148041 5057.850098 177.127365 9197.900391 177.163757 4829.439941 185.132523 4714.430176 187.147903 7707.560059 189.163559 4555.0 199.147781 3401.419922 201.164246 4451.120117 203.179962 5526.189941 209.124893 2522.429932 213.163345 11887.349609 215.180527 5904.299805 227.17894 5046.819824 241.195297 4801.540039 251.091064 11679.540039 252.158966 2642.090088 253.195648 2911.72998 268.184143 2519.550049 269.102234 2883.959961 287.221191 14937.519531 323.273529 48810.480469 341.283813 43661.511719 370.311493 3124.320068 398.30426 5995.160156 416.317688 14605.769531 430.331726 132145.65625 509.674835 2808.409912 567.019226 2864.110107 636.41748 2773.399902 718.780518 4530.52002 747.497559 3470.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016271958 PEPMASS=618.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Sebacic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO7/c1-24(12-17-31(38)37-23-33(41)42)28-15-16-29-27-14-13-25-22-26(18-20-35(25,2)30(27)19-21-36(28,29)3)44-34(43)11-9-7-5-4-6-8-10-32(39)40/h24-30H,4-23H2,1-3H3,(H,37,38)(H,39,40)(H,41,42)/t24-,25?,26-,27+,28-,29+,30+,35+,36-/m1/s1 INCHIAUX=NSRHXLRAMFISCJ-XUVKNYRXSA-N PUBMED=GLCA_BA.mzML:scan:3108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271958 SCANS=699 55.055 8738.780273 56.25985 2084.25 61.11404 1841.050049 67.055077 17425.220703 69.070702 15786.019531 71.08625 2326.310059 76.035652 2772.439941 76.040077 101518.257812 79.054901 13675.669922 81.066147 3991.189941 81.070618 54113.480469 83.086311 21742.429688 85.065361 13602.120117 85.508652 2889.909912 86.096916 3262.439941 86.793472 2223.25 91.054733 9542.660156 92.548729 5796.709961 92.554749 5136.399902 93.065117 3657.860107 93.070419 37368.121094 93.174873 2369.580078 95.08609 63359.589844 95.476463 2393.649902 97.065193 8879.799805 97.101624 10894.629883 104.860924 2254.659912 105.070374 25605.089844 107.085938 65247.96875 107.931847 2280.48999 109.101669 44935.519531 111.080627 7588.790039 111.117203 3918.100098 112.076141 5726.700195 117.070152 5626.209961 119.0858 26617.140625 119.350082 2772.810059 121.101486 76647.53125 121.110367 4044.280029 123.080788 6689.47998 123.091782 29198.380859 123.116821 20007.810547 125.096092 5111.200195 128.070267 3038.350098 129.101883 3098.949951 131.085678 20490.230469 133.101288 39826.851562 135.116898 76096.53125 137.0961 9208.179688 137.132568 5593.140137 139.111938 20738.25 143.085739 6281.649902 145.101364 30960.869141 147.116898 45224.160156 149.096085 6873.890137 149.132538 68218.578125 151.111588 14409.700195 151.147446 3521.969971 156.882614 2479.22998 157.101379 8842.990234 158.081528 24411.609375 159.116913 43927.710938 161.132385 38271.789062 163.111526 12807.740234 163.148071 34327.671875 165.127182 6577.700195 167.144104 5300.22998 171.116821 10487.75 172.096817 8066.810059 173.132706 21828.570312 175.147873 22611.470703 177.12738 38269.609375 177.163864 16979.720703 179.142822 4294.740234 185.11705 5270.5 185.132996 11275.790039 186.112671 3055.820068 187.148438 33804.878906 189.126923 2772.030029 189.163742 28258.419922 191.143082 16717.189453 191.180328 4361.47998 193.159073 4139.080078 198.113403 2759.879883 199.147369 14243.290039 200.129242 3266.879883 201.163864 23263.349609 203.127777 86965.382812 203.146729 4124.799805 203.178925 21015.800781 205.158813 10695.120117 212.127777 4806.700195 213.163605 43780.941406 215.178665 19177.070312 217.159515 4706.419922 217.194443 15244.459961 219.174545 5197.490234 226.143524 14140.169922 227.179413 32906.851562 229.194443 13143.219727 231.175201 10970.25 231.210907 8413.69043 233.189713 3757.070068 234.149033 3137.850098 238.143631 6914.939941 239.091293 5182.399902 240.159149 13717.980469 241.195251 19731.789062 243.210892 7819.870117 245.189545 9176.80957 252.159546 18842.720703 253.195724 4478.990234 254.174561 6550.720215 255.210876 5696.850098 257.174744 79416.976562 259.205292 5058.129883 266.175903 8149.629883 267.210693 9216.099609 268.190948 5015.740234 269.227448 3125.050049 271.189362 12037.929688 280.191528 8624.709961 281.227478 3446.560059 292.191498 3183.969971 294.206085 8021.72998 299.273285 2731.330078 301.201172 60666.96875 301.235718 6749.72998 306.206665 7792.560059 308.222076 3386.429932 313.237732 7695.109863 315.214294 5065.240234 320.220978 6770.310059 323.273315 178716.015625 327.253265 66909.59375 334.235931 4668.419922 341.283783 165215.6875 343.326996 2636.379883 357.264221 5352.52002 365.995178 2254.209961 370.311157 3729.02002 371.279572 27208.369141 398.305573 19833.789062 398.350586 3966.199951 416.315887 354510.46875 436.844635 2522.51001 583.41864 7893.450195 618.476868 5162.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016271960 PEPMASS=758.594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Eicosanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO7/c1-34(22-27-41(48)47-33-43(51)52)38-25-26-39-37-24-23-35-32-36(28-30-45(35,2)40(37)29-31-46(38,39)3)54-44(53)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-42(49)50/h34-40H,4-33H2,1-3H3,(H,47,48)(H,49,50)(H,51,52)/t34-,35?,36-,37+,38-,39+,40+,45+,46-/m1/s1 INCHIAUX=VUQLSYLTQBAVAE-AXTROJDXSA-N PUBMED=GLCA_BA.mzML:scan:3534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271960 SCANS=700 58.240299 2018.650024 75.762032 1921.349976 76.039932 9770.94043 78.603912 1818.420044 81.070389 3634.429932 86.146423 2342.899902 92.550667 5455.259766 93.070343 2576.459961 94.051193 2259.290039 95.086082 5589.759766 97.101677 2037.199951 105.070396 2474.060059 107.085861 6502.529785 109.101288 5404.910156 119.085876 3863.689941 121.101547 6433.490234 131.085281 2428.629883 133.101593 4993.75 135.11673 9753.580078 145.100754 3751.919922 147.117142 6151.529785 149.132309 6350.140137 156.694199 2080.590088 159.117111 4698.879883 163.148987 2847.969971 173.133408 3460.879883 175.14743 3199.929932 177.127045 3113.189941 187.148209 4742.350098 189.16481 3088.0 199.148163 2710.709961 213.162888 3523.75 227.177795 3338.830078 243.507217 2866.26001 248.961517 2374.320068 298.505585 2405.699951 323.273254 17927.419922 341.284119 20681.300781 358.671387 2337.669922 373.594299 3183.669922 416.31665 33363.789062 582.742432 2595.97998 702.921692 3100.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271961 PEPMASS=780.576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Eicosanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO7/c1-34(22-27-41(48)47-33-43(51)52)38-25-26-39-37-24-23-35-32-36(28-30-45(35,2)40(37)29-31-46(38,39)3)54-44(53)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-42(49)50/h34-40H,4-33H2,1-3H3,(H,47,48)(H,49,50)(H,51,52)/t34-,35?,36-,37+,38-,39+,40+,45+,46-/m1/s1 INCHIAUX=VUQLSYLTQBAVAE-AXTROJDXSA-N PUBMED=GLCA_BA.mzML:scan:3539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271961 SCANS=701 54.09903 1893.439941 56.813278 2049.080078 74.315811 2114.709961 92.552681 5100.0 103.903061 2140.429932 123.091682 5218.0 126.383911 2657.530029 128.677109 2574.01001 129.426804 2209.219971 129.670792 2227.100098 307.263458 4969.669922 342.910278 2404.73999 365.267151 17620.900391 438.29837 24815.820312 512.398621 2781.939941 780.575623 29400.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016271962 PEPMASS=757.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C40H69NO9S/c1-28(16-21-36(43)41-24-25-51(47,48)49)32-19-20-33-31-18-17-29-26-30(22-23-39(29,2)34(31)27-35(42)40(32,33)3)50-38(46)15-13-11-9-7-5-4-6-8-10-12-14-37(44)45/h28-35,42H,4-27H2,1-3H3,(H,41,43)(H,44,45)(H,47,48,49)/t28-,29-,30-,31+,32-,33+,34+,35+,39+,40-/m1/s1 INCHIAUX=XOGOIETUCDNEDE-JFOJYFDRSA-N PUBMED=TDCA_BA.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271962 SCANS=702 51.58688 41333.171875 55.055222 5612.129883 66.17131 2326.02002 67.054863 12811.509766 69.07058 6026.100098 74.325653 2730.98999 79.054932 5985.029785 81.070518 24044.939453 83.086143 9205.070312 86.096542 2951.52002 91.054779 10984.049805 92.549316 9793.169922 92.555458 5520.009766 93.070602 22202.470703 95.080513 3256.600098 95.086098 38380.789062 105.064621 3440.959961 105.070374 26885.210938 107.085953 50977.160156 108.01181 16026.830078 109.1017 36029.371094 111.080872 4324.160156 116.069603 3278.679932 117.069862 3214.879883 119.085892 40512.410156 119.649338 2815.0 119.766586 3196.76001 121.101433 41562.039062 123.080933 6432.060059 123.091454 6389.279785 123.117264 11131.820312 125.096321 5792.209961 126.022171 250119.078125 129.102509 4190.580078 131.085648 18859.890625 133.101303 47560.570312 135.08075 3147.209961 135.116928 66616.429688 137.096222 5711.22998 143.085556 12047.480469 145.101059 33352.238281 147.116943 51255.050781 149.096344 11662.049805 149.132492 44347.53125 155.085342 4921.220215 157.101593 18696.269531 159.116928 43647.390625 161.096359 3291.350098 161.132538 52405.378906 161.601852 2950.629883 163.112289 6428.560059 163.1483 14445.660156 169.101288 17000.039062 171.116852 16510.539062 173.09639 4168.299805 173.132599 22799.460938 175.112366 13312.379883 175.148514 34045.589844 176.710693 2910.02002 177.12796 23859.769531 177.163177 6621.600098 183.116592 15578.589844 185.132523 22809.990234 187.112305 6053.490234 187.14827 27210.089844 189.127472 11364.330078 189.164032 20440.470703 191.143311 9338.769531 196.125366 5269.830078 197.133011 13983.969727 199.148224 20705.75 201.163666 39144.46875 203.143188 28984.779297 203.179138 14461.679688 205.158539 5933.569824 208.064056 61914.949219 209.132431 3933.5 211.148163 43743.789062 213.164062 24306.160156 215.145432 5248.899902 215.179459 72435.546875 217.158676 11451.75 217.194595 5038.75 219.140823 2947.620117 222.078735 6444.689941 225.163864 21422.529297 227.178528 14934.889648 229.159241 46652.039062 229.194641 28534.429688 231.173889 15550.740234 234.078842 7600.189941 237.164902 3588.97998 239.17955 19285.279297 241.194839 6581.959961 243.17366 17099.830078 243.210602 22906.080078 245.189209 8017.569824 248.095871 7745.399902 250.110062 4893.0 257.19046 19104.300781 259.189209 20744.859375 260.096558 3118.810059 262.11087 5242.189941 265.19519 7478.160156 274.110931 7621.529785 276.125488 3555.840088 288.126526 8523.0 295.242462 6548.779785 297.221466 12961.879883 297.257843 9843.519531 300.126312 7730.220215 302.141388 19317.980469 311.273468 5424.5 314.141785 7180.689941 316.156799 7979.319824 321.25766 71571.601562 328.157318 20531.380859 330.174225 6283.450195 339.226379 4857.589844 339.268127 162208.640625 340.153259 3387.919922 342.174072 11747.950195 344.188904 4350.680176 354.172791 27503.640625 356.189941 14172.05957 368.189178 12776.230469 370.205811 4482.669922 382.205261 21175.800781 464.282959 797961.6875 482.298187 4831.870117 716.112 4083.449951 722.598145 3241.840088 741.996033 3641.139893 776.833862 3531.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016271963 PEPMASS=729.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Dodecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C38H65NO9S/c1-26(14-19-34(41)39-22-23-49(45,46)47)30-17-18-31-29-16-15-27-24-28(20-21-37(27,2)32(29)25-33(40)38(30,31)3)48-36(44)13-11-9-7-5-4-6-8-10-12-35(42)43/h26-33,40H,4-25H2,1-3H3,(H,39,41)(H,42,43)(H,45,46,47)/t26-,27-,28-,29+,30-,31+,32+,33+,37+,38-/m1/s1 INCHIAUX=SBAGZMSBZYYLQK-UWGSCYOJSA-N PUBMED=TDCA_BA.mzML:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271963 SCANS=703 51.586731 6797.919922 57.507439 2081.310059 81.07019 5888.950195 88.987038 2248.98999 91.055023 3007.070068 92.551933 8914.0 93.070053 6033.200195 95.085907 5787.450195 105.069908 6091.410156 107.085838 8300.150391 108.011703 3091.179932 109.101532 5745.049805 119.085602 7573.209961 121.101341 5768.490234 126.022179 41610.449219 130.064987 9816.540039 131.068451 2301.379883 133.10112 8985.610352 135.116699 9746.200195 137.09584 3280.219971 145.101196 6779.77002 147.11647 9320.389648 149.132187 7595.089844 157.101837 2624.560059 158.095642 3427.070068 159.115936 6089.669922 161.132111 11422.219727 169.100708 3462.439941 171.11647 3477.540039 175.1474 5287.399902 177.127167 5243.189941 177.14212 2285.169922 185.13269 2756.919922 187.147842 5802.629883 189.163361 3470.189941 199.149338 3169.449951 201.164703 5592.120117 202.086166 12458.040039 203.089645 3909.360107 203.144287 3143.149902 203.17923 2835.169922 208.064377 12245.44043 211.147888 7295.799805 213.163208 3912.399902 215.178802 10790.769531 225.163467 4768.600098 227.178299 3034.429932 229.157745 6248.069824 229.194778 2789.330078 231.157928 3786.100098 239.178207 2513.899902 243.173523 3711.169922 243.210297 3768.669922 302.143097 4771.569824 321.25766 11464.570312 324.328522 2408.23999 328.157166 5772.919922 339.267059 22958.189453 354.17569 4195.200195 382.204865 4940.220215 432.479858 2576.409912 438.137543 2566.050049 464.282654 118281.40625 464.34317 2588.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016271964 PEPMASS=743.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C39H67NO9S/c1-27(15-20-35(42)40-23-24-50(46,47)48)31-18-19-32-30-17-16-28-25-29(41)21-22-38(28,2)33(30)26-34(39(31,32)3)49-37(45)14-12-10-8-6-4-5-7-9-11-13-36(43)44/h27-34,41H,4-26H2,1-3H3,(H,40,42)(H,43,44)(H,46,47,48)/t27-,28-,29-,30+,31-,32+,33+,34+,38+,39-/m1/s1 INCHIAUX=IOWFMMJJEYOORV-SIBXKETCSA-N PUBMED=TDCA_BA.mzML:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271964 SCANS=704 51.58688 19061.619141 55.054958 2713.560059 61.833439 2293.840088 65.818329 2369.919922 67.055023 4928.240234 69.070763 2636.429932 70.272102 2072.97998 79.054932 2756.810059 81.070572 12284.339844 83.086159 3672.02002 86.09713 4320.169922 91.054703 5061.910156 92.552238 9016.269531 93.070457 15057.419922 95.086113 15691.0 100.502373 2862.649902 105.070053 13493.650391 107.085869 22069.980469 108.012108 5157.899902 109.10154 19242.869141 113.844093 2292.199951 119.085747 20944.880859 121.101669 17873.630859 122.0271 2420.149902 123.091873 22674.800781 123.116676 5579.339844 125.096222 2831.189941 126.012779 4620.029785 126.022148 117088.539062 126.029549 1968.26001 129.102386 15050.790039 131.085342 5698.759766 133.101044 23783.589844 135.080414 3117.360107 135.116837 26072.349609 143.085815 8707.299805 145.101334 15163.259766 147.116699 22607.449219 149.096176 6114.490234 149.132355 17288.199219 157.10144 4531.600098 159.116791 19404.419922 161.132416 22880.519531 163.111588 5670.470215 163.148636 8128.299805 169.101578 9536.759766 171.116791 6238.009766 173.132629 12605.150391 175.111603 6078.600098 175.147995 11551.790039 177.127045 12421.55957 183.11673 7311.52002 185.132309 11307.540039 187.112946 3119.469971 187.149353 11839.769531 189.127548 5118.049805 189.163864 8352.950195 191.142746 3216.73999 196.124664 4468.52002 197.132751 4328.0 199.149338 8884.389648 201.12886 2469.780029 201.163803 18744.820312 203.143066 11591.580078 203.179962 5417.919922 208.06369 26457.019531 209.133224 2920.629883 210.437836 3291.030029 211.148438 19115.429688 213.163513 9710.679688 215.179428 34511.601562 217.158188 6927.47998 217.194519 3827.98999 222.078659 3762.399902 225.163879 10851.040039 227.179901 7554.439941 229.158371 21972.189453 229.19458 13670.080078 231.174255 3601.909912 239.179199 8039.299805 241.195175 3897.159912 243.174225 8965.139648 243.21106 11497.530273 245.172165 5990.549805 248.094833 3086.350098 257.189911 7619.399902 265.19516 3121.01001 274.110413 4056.469971 295.241486 3057.699951 297.221344 5365.060059 299.961517 2769.949951 302.142456 7711.009766 311.27533 3396.73999 316.157745 6071.589844 321.25769 37864.429688 324.0242 2720.860107 328.157684 7138.370117 339.267914 72230.96875 342.171478 4838.490234 354.173035 10066.860352 356.1875 4049.02002 368.188202 4831.839844 370.201141 3596.469971 382.204559 8691.660156 446.277649 2903.280029 464.282745 359103.71875 482.29422 3536.439941 627.4599 4097.589844 672.52301 8859.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016271967 PEPMASS=729.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Dodecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C38H65NO9S/c1-26(14-19-34(41)39-22-23-49(45,46)47)30-17-18-31-29-16-15-27-24-28(40)20-21-37(27,2)32(29)25-33(38(30,31)3)48-36(44)13-11-9-7-5-4-6-8-10-12-35(42)43/h26-33,40H,4-25H2,1-3H3,(H,39,41)(H,42,43)(H,45,46,47)/t26-,27-,28-,29+,30-,31+,32+,33+,37+,38-/m1/s1 INCHIAUX=VGJXJTCKVKEVQT-UWGSCYOJSA-N PUBMED=TDCA_BA.mzML:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271967 SCANS=705 51.586731 6797.919922 57.507439 2081.310059 81.07019 5888.950195 88.987038 2248.98999 91.055023 3007.070068 92.551933 8914.0 93.070053 6033.200195 95.085907 5787.450195 105.069908 6091.410156 107.085838 8300.150391 108.011703 3091.179932 109.101532 5745.049805 119.085602 7573.209961 121.101341 5768.490234 126.022179 41610.449219 130.064987 9816.540039 131.068451 2301.379883 133.10112 8985.610352 135.116699 9746.200195 137.09584 3280.219971 145.101196 6779.77002 147.11647 9320.389648 149.132187 7595.089844 157.101837 2624.560059 158.095642 3427.070068 159.115936 6089.669922 161.132111 11422.219727 169.100708 3462.439941 171.11647 3477.540039 175.1474 5287.399902 177.127167 5243.189941 177.14212 2285.169922 185.13269 2756.919922 187.147842 5802.629883 189.163361 3470.189941 199.149338 3169.449951 201.164703 5592.120117 202.086166 12458.040039 203.089645 3909.360107 203.144287 3143.149902 203.17923 2835.169922 208.064377 12245.44043 211.147888 7295.799805 213.163208 3912.399902 215.178802 10790.769531 225.163467 4768.600098 227.178299 3034.429932 229.157745 6248.069824 229.194778 2789.330078 231.157928 3786.100098 239.178207 2513.899902 243.173523 3711.169922 243.210297 3768.669922 302.143097 4771.569824 321.25766 11464.570312 324.328522 2408.23999 328.157166 5772.919922 339.267059 22958.189453 354.17569 4195.200195 382.204865 4940.220215 432.479858 2576.409912 438.137543 2566.050049 464.282654 118281.40625 464.34317 2588.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016271969 PEPMASS=757.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C40H69NO9S/c1-28(16-21-36(43)41-24-25-51(47,48)49)32-19-20-33-31-18-17-29-26-30(42)22-23-39(29,2)34(31)27-35(40(32,33)3)50-38(46)15-13-11-9-7-5-4-6-8-10-12-14-37(44)45/h28-35,42H,4-27H2,1-3H3,(H,41,43)(H,44,45)(H,47,48,49)/t28-,29-,30-,31+,32-,33+,34+,35+,39+,40-/m1/s1 INCHIAUX=NCBUFTYYHARITO-JFOJYFDRSA-N PUBMED=TDCA_BA.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271969 SCANS=706 51.58688 41333.171875 55.055222 5612.129883 66.17131 2326.02002 67.054863 12811.509766 69.07058 6026.100098 74.325653 2730.98999 79.054932 5985.029785 81.070518 24044.939453 83.086143 9205.070312 86.096542 2951.52002 91.054779 10984.049805 92.549316 9793.169922 92.555458 5520.009766 93.070602 22202.470703 95.080513 3256.600098 95.086098 38380.789062 105.064621 3440.959961 105.070374 26885.210938 107.085953 50977.160156 108.01181 16026.830078 109.1017 36029.371094 111.080872 4324.160156 116.069603 3278.679932 117.069862 3214.879883 119.085892 40512.410156 119.649338 2815.0 119.766586 3196.76001 121.101433 41562.039062 123.080933 6432.060059 123.091454 6389.279785 123.117264 11131.820312 125.096321 5792.209961 126.022171 250119.078125 129.102509 4190.580078 131.085648 18859.890625 133.101303 47560.570312 135.08075 3147.209961 135.116928 66616.429688 137.096222 5711.22998 143.085556 12047.480469 145.101059 33352.238281 147.116943 51255.050781 149.096344 11662.049805 149.132492 44347.53125 155.085342 4921.220215 157.101593 18696.269531 159.116928 43647.390625 161.096359 3291.350098 161.132538 52405.378906 161.601852 2950.629883 163.112289 6428.560059 163.1483 14445.660156 169.101288 17000.039062 171.116852 16510.539062 173.09639 4168.299805 173.132599 22799.460938 175.112366 13312.379883 175.148514 34045.589844 176.710693 2910.02002 177.12796 23859.769531 177.163177 6621.600098 183.116592 15578.589844 185.132523 22809.990234 187.112305 6053.490234 187.14827 27210.089844 189.127472 11364.330078 189.164032 20440.470703 191.143311 9338.769531 196.125366 5269.830078 197.133011 13983.969727 199.148224 20705.75 201.163666 39144.46875 203.143188 28984.779297 203.179138 14461.679688 205.158539 5933.569824 208.064056 61914.949219 209.132431 3933.5 211.148163 43743.789062 213.164062 24306.160156 215.145432 5248.899902 215.179459 72435.546875 217.158676 11451.75 217.194595 5038.75 219.140823 2947.620117 222.078735 6444.689941 225.163864 21422.529297 227.178528 14934.889648 229.159241 46652.039062 229.194641 28534.429688 231.173889 15550.740234 234.078842 7600.189941 237.164902 3588.97998 239.17955 19285.279297 241.194839 6581.959961 243.17366 17099.830078 243.210602 22906.080078 245.189209 8017.569824 248.095871 7745.399902 250.110062 4893.0 257.19046 19104.300781 259.189209 20744.859375 260.096558 3118.810059 262.11087 5242.189941 265.19519 7478.160156 274.110931 7621.529785 276.125488 3555.840088 288.126526 8523.0 295.242462 6548.779785 297.221466 12961.879883 297.257843 9843.519531 300.126312 7730.220215 302.141388 19317.980469 311.273468 5424.5 314.141785 7180.689941 316.156799 7979.319824 321.25766 71571.601562 328.157318 20531.380859 330.174225 6283.450195 339.226379 4857.589844 339.268127 162208.640625 340.153259 3387.919922 342.174072 11747.950195 344.188904 4350.680176 354.172791 27503.640625 356.189941 14172.05957 368.189178 12776.230469 370.205811 4482.669922 382.205261 21175.800781 464.282959 797961.6875 482.298187 4831.870117 716.112 4083.449951 722.598145 3241.840088 741.996033 3641.139893 776.833862 3531.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016271971 PEPMASS=743.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C39H67NO9S/c1-27(15-20-35(42)40-23-24-50(46,47)48)31-18-19-32-30-17-16-28-25-29(21-22-38(28,2)33(30)26-34(41)39(31,32)3)49-37(45)14-12-10-8-6-4-5-7-9-11-13-36(43)44/h27-34,41H,4-26H2,1-3H3,(H,40,42)(H,43,44)(H,46,47,48)/t27-,28-,29-,30+,31-,32+,33+,34+,38+,39-/m1/s1 INCHIAUX=QTMBCFKNNGGKOG-SIBXKETCSA-N PUBMED=TDCA_BA.mzML:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271971 SCANS=707 51.58688 19061.619141 55.054958 2713.560059 61.833439 2293.840088 65.818329 2369.919922 67.055023 4928.240234 69.070763 2636.429932 70.272102 2072.97998 79.054932 2756.810059 81.070572 12284.339844 83.086159 3672.02002 86.09713 4320.169922 91.054703 5061.910156 92.552238 9016.269531 93.070457 15057.419922 95.086113 15691.0 100.502373 2862.649902 105.070053 13493.650391 107.085869 22069.980469 108.012108 5157.899902 109.10154 19242.869141 113.844093 2292.199951 119.085747 20944.880859 121.101669 17873.630859 122.0271 2420.149902 123.091873 22674.800781 123.116676 5579.339844 125.096222 2831.189941 126.012779 4620.029785 126.022148 117088.539062 126.029549 1968.26001 129.102386 15050.790039 131.085342 5698.759766 133.101044 23783.589844 135.080414 3117.360107 135.116837 26072.349609 143.085815 8707.299805 145.101334 15163.259766 147.116699 22607.449219 149.096176 6114.490234 149.132355 17288.199219 157.10144 4531.600098 159.116791 19404.419922 161.132416 22880.519531 163.111588 5670.470215 163.148636 8128.299805 169.101578 9536.759766 171.116791 6238.009766 173.132629 12605.150391 175.111603 6078.600098 175.147995 11551.790039 177.127045 12421.55957 183.11673 7311.52002 185.132309 11307.540039 187.112946 3119.469971 187.149353 11839.769531 189.127548 5118.049805 189.163864 8352.950195 191.142746 3216.73999 196.124664 4468.52002 197.132751 4328.0 199.149338 8884.389648 201.12886 2469.780029 201.163803 18744.820312 203.143066 11591.580078 203.179962 5417.919922 208.06369 26457.019531 209.133224 2920.629883 210.437836 3291.030029 211.148438 19115.429688 213.163513 9710.679688 215.179428 34511.601562 217.158188 6927.47998 217.194519 3827.98999 222.078659 3762.399902 225.163879 10851.040039 227.179901 7554.439941 229.158371 21972.189453 229.19458 13670.080078 231.174255 3601.909912 239.179199 8039.299805 241.195175 3897.159912 243.174225 8965.139648 243.21106 11497.530273 245.172165 5990.549805 248.094833 3086.350098 257.189911 7619.399902 265.19516 3121.01001 274.110413 4056.469971 295.241486 3057.699951 297.221344 5365.060059 299.961517 2769.949951 302.142456 7711.009766 311.27533 3396.73999 316.157745 6071.589844 321.25769 37864.429688 324.0242 2720.860107 328.157684 7138.370117 339.267914 72230.96875 342.171478 4838.490234 354.173035 10066.860352 356.1875 4049.02002 368.188202 4831.839844 370.201141 3596.469971 382.204559 8691.660156 446.277649 2903.280029 464.282745 359103.71875 482.29422 3536.439941 627.4599 4097.589844 672.52301 8859.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016271974 PEPMASS=670.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H61NO8/c1-24(13-16-31(40)38-23-33(43)44)27-14-15-28-35-29(18-20-37(27,28)3)36(2)19-17-26(21-25(36)22-30(35)39)46-34(45)12-10-8-6-4-5-7-9-11-32(41)42/h24-30,35,39H,4-23H2,1-3H3,(H,38,40)(H,41,42)(H,43,44)/t24-,25+,26-,27-,28+,29+,30-,35+,36+,37-/m1/s1 INCHIAUX=JYJUUYJZBDCJBT-YXJISTKMSA-N PUBMED=GCDCA_BA.mzML:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271974 SCANS=708 50.476528 45963.671875 50.47831 4132.529785 51.586189 3286.719971 56.857231 3031.030029 62.342861 3608.209961 74.491676 76823.710938 84.081253 4564.080078 86.096542 16221.240234 92.549156 8043.830078 92.554268 6254.109863 93.070297 4012.51001 98.021751 52210.148438 103.848846 3541.139893 105.070374 4436.939941 112.603607 3528.399902 123.091164 17874.619141 129.102432 67309.273438 130.064636 6447.009766 130.105331 8269.990234 136.670502 3982.580078 146.059586 13245.490234 147.063263 4802.470215 148.910004 3550.389893 154.121964 3764.870117 167.603592 5955.899902 171.116974 4289.180176 171.99527 4132.540039 177.717117 4225.390137 190.242249 3977.040039 239.125153 290318.6875 239.160934 4938.649902 378.276062 15611.769531 379.260162 31045.089844 403.876038 6565.509766 436.281952 79530.609375 454.292603 829972.0 595.393921 13567.320312 599.522949 6024.930176 638.980896 4610.720215 652.417542 10916.040039 670.428589 1267653.25 END IONS BEGIN IONS TITLE=CCMSLIB00016271975 PEPMASS=665.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H61NO8/c1-24(13-16-31(40)38-23-33(43)44)27-14-15-28-35-29(18-20-37(27,28)3)36(2)19-17-26(21-25(36)22-30(35)39)46-34(45)12-10-8-6-4-5-7-9-11-32(41)42/h24-30,35,39H,4-23H2,1-3H3,(H,38,40)(H,41,42)(H,43,44)/t24-,25+,26-,27-,28+,29+,30-,35+,36+,37-/m1/s1 INCHIAUX=JYJUUYJZBDCJBT-YXJISTKMSA-N PUBMED=GCDCA_BA.mzML:scan:2999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271975 SCANS=709 55.018559 3626.149902 55.052719 2741.429932 55.055168 19514.320312 57.070671 3924.850098 63.981911 2706.149902 65.729973 2883.330078 66.577637 2659.330078 67.055077 33481.699219 69.070717 29915.099609 76.035652 5487.089844 76.040062 179787.671875 79.054893 37889.429688 81.070557 108979.148438 81.075417 5470.669922 83.049782 5570.97998 83.086197 42088.648438 84.081299 5207.439941 85.065536 32532.619141 86.097023 5643.689941 91.054764 41733.230469 92.549271 12658.429688 92.555557 4584.720215 93.064438 3088.929932 93.070488 102123.640625 94.853607 2783.219971 95.049767 7297.069824 95.086113 137915.578125 95.092194 6729.939941 97.065071 12379.259766 97.101601 10266.05957 98.060707 3298.310059 98.716438 2953.070068 103.573143 3071.050049 104.455849 3091.02002 105.063217 4240.259766 105.07032 109227.976562 107.08593 172107.296875 107.092453 4163.040039 109.06498 9655.929688 109.094261 6229.490234 109.101562 118161.109375 110.060753 3495.219971 111.080673 14940.679688 111.117012 8228.740234 112.075989 14060.490234 114.054817 5035.950195 115.086487 3407.350098 117.07032 23284.779297 119.085808 165590.046875 119.094452 6152.689941 121.101471 175608.21875 121.108513 2933.639893 121.110283 6902.089844 123.080742 14816.509766 123.091728 39921.640625 123.116989 37687.148438 125.096481 23030.640625 129.069962 10803.389648 129.102524 10564.360352 131.085693 77858.148438 133.064728 4038.540039 133.101288 198514.296875 135.081039 5773.870117 135.116898 198766.546875 135.127426 5309.419922 137.096375 31732.009766 137.131882 3421.860107 138.091476 8358.349609 141.069656 7024.009766 142.077988 4483.209961 143.085831 39289.691406 145.101257 146225.796875 145.110596 3052.530029 145.112915 5563.990234 147.079498 3900.719971 147.116852 196376.65625 149.096207 26767.810547 149.132538 141614.3125 151.111664 28661.429688 152.107208 4755.049805 153.127335 43626.410156 155.085556 17946.039062 156.06575 23253.689453 157.101166 54989.929688 158.081177 249027.796875 159.103088 4728.629883 159.116867 179474.609375 161.09613 13155.700195 161.118881 6911.120117 161.132462 211403.046875 161.14238 4886.22998 163.09787 4365.830078 163.11171 94293.492188 163.147995 65747.09375 165.127731 7723.509766 166.122513 8152.859863 169.101242 25130.349609 171.116669 47219.679688 172.097 22351.470703 173.096039 9727.759766 173.132416 87504.351562 175.112167 48926.101562 175.148132 191767.796875 177.11557 2437.26001 177.127457 99553.382812 177.163467 13811.629883 180.138702 4432.779785 181.122055 6019.549805 183.117035 35827.410156 184.097 11983.540039 185.132523 86128.492188 185.146912 2931.449951 186.112747 8768.769531 186.140167 5505.200195 187.112244 7198.569824 187.148163 83347.320312 189.127609 58308.648438 189.163635 106471.078125 191.143158 36854.121094 195.116913 5356.759766 196.125412 8465.169922 197.132416 30802.609375 198.112869 16230.549805 199.132401 17561.230469 199.148315 75282.09375 200.127884 10356.339844 200.155548 3647.290039 201.132645 6499.47998 201.163757 517453.21875 203.14328 36901.550781 203.179428 49769.519531 205.158768 11408.959961 209.13237 6813.970215 210.11235 10139.860352 211.128052 5219.410156 211.148132 91639.859375 212.128006 44436.941406 213.163574 66040.242188 214.143066 4773.419922 215.143478 16270.030273 215.179413 286738.0 215.209839 4604.27002 217.126801 3169.47998 217.142685 216610.90625 217.158737 23491.060547 217.192108 16150.910156 219.174255 5403.490234 223.149048 4091.27002 224.128708 27924.359375 225.163864 40951.371094 226.143814 32077.369141 227.179367 44756.601562 229.158859 67299.257812 229.194626 40624.449219 231.174179 31699.880859 236.127106 6180.310059 237.162994 6116.830078 238.143585 83831.578125 238.166885 4902.47998 239.179459 52662.351562 240.159241 16145.209961 241.194916 27035.380859 243.174393 38000.839844 243.210785 49215.210938 245.190674 9487.320312 250.143356 20348.359375 251.17923 10026.490234 252.159607 53266.179688 253.194672 14742.589844 254.17688 4813.640137 254.202805 11395.959961 255.21019 11763.379883 257.165588 4346.759766 257.189972 45481.769531 264.132996 5167.560059 264.158875 31355.789062 265.195618 26123.890625 266.174774 26462.160156 267.210541 5206.089844 271.205719 4778.709961 278.17511 26468.619141 279.210938 10150.259766 280.19101 9358.129883 281.226318 4430.740234 283.205475 6582.540039 292.190125 34543.28125 294.205475 4318.720215 295.241302 11615.740234 297.222992 7558.990234 297.257507 30449.369141 304.190308 38879.679688 306.206055 23618.199219 308.223389 4329.220215 311.238159 5554.939941 311.272827 9640.719727 318.206177 23632.880859 321.25766 245970.28125 332.2211 44735.191406 339.268158 435845.90625 368.295746 7913.279785 396.2901 60762.578125 414.186676 11628.160156 414.300232 1755962.25 415.304138 5487.680176 432.312103 4733.490234 467.370483 3635.580078 612.424744 5520.569824 665.468872 14729.929688 685.056274 3542.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016271978 PEPMASS=690.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(24-28(39)25-33(38)42)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=PPTKZTNNGKXWIW-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271978 SCANS=710 55.055092 2870.179932 55.061169 2253.699951 67.054916 4455.580078 69.070511 2338.439941 76.040108 17502.910156 79.054611 3600.310059 81.070587 11705.549805 83.085922 3417.310059 85.065231 2992.409912 86.917702 2229.639893 90.055443 3548.389893 91.054657 5325.569824 91.996353 2116.98999 92.553993 4626.850098 93.070152 9060.669922 95.086182 13959.299805 105.070168 10343.580078 107.086014 18270.470703 109.101479 13069.070312 109.735626 2029.869995 117.16301 2586.209961 118.42218 2591.189941 119.085999 14043.0 121.101517 16274.549805 123.09182 25377.789062 123.116898 4980.430176 125.096153 3611.280029 131.085358 10162.25 133.101242 24492.039062 133.700058 2351.72998 135.11676 16005.709961 143.084641 3822.810059 145.101273 17735.380859 146.985397 2596.340088 147.116852 22512.960938 149.132706 14724.110352 155.08577 2857.310059 156.06517 3562.290039 158.081421 19076.119141 158.322556 2671.159912 159.116577 15256.099609 161.094788 2347.449951 161.132416 16212.040039 163.11142 10593.919922 163.147858 8930.820312 169.101059 3289.070068 171.117264 4483.350098 172.096497 3558.030029 173.132477 6818.339844 175.111374 4249.939941 175.147903 20769.410156 177.127777 8710.419922 177.163086 4268.870117 184.09433 2384.620117 185.132538 12052.30957 187.147781 8216.169922 189.126999 5222.0 189.163589 9084.839844 197.132355 4154.560059 199.147797 5217.720215 201.163895 44080.320312 203.17981 3572.449951 209.13324 2903.100098 211.147583 8933.330078 212.127945 3344.77002 213.163162 6674.740234 215.144348 3138.310059 215.179031 23822.070312 217.15918 2558.580078 217.194763 2695.129883 224.128067 3687.030029 225.163773 7148.350098 227.17984 5538.970215 229.158157 7852.680176 229.195145 4810.450195 238.143738 7032.459961 239.178787 4247.709961 243.174164 3153.929932 243.209686 2902.179932 252.159164 5170.859863 257.189606 2945.929932 259.190857 14938.799805 264.159821 4068.639893 266.174713 2657.290039 271.167938 2916.300049 278.174805 3398.959961 292.19223 3434.320068 297.257355 3729.159912 304.190674 4925.700195 321.257385 22390.810547 332.222351 3366.610107 339.268188 41165.699219 359.185089 3096.399902 363.221954 5615.509766 396.289917 4044.070068 414.244507 5245.379883 414.300385 108065.8125 428.313751 3866.159912 550.266541 2541.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016271981 PEPMASS=712.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(24-28(39)25-33(38)42)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=PPTKZTNNGKXWIW-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271981 SCANS=711 50.368439 1818.410034 52.41613 1709.349976 55.655109 2224.070068 71.537521 1783.290039 73.323837 1982.189941 79.163803 3786.280029 92.552742 10520.870117 97.890717 2054.909912 114.314537 2097.159912 119.672691 2342.320068 123.092003 3216.550049 129.102707 3548.870117 132.595612 2288.689941 193.056641 2528.409912 276.218903 2550.120117 281.171448 7839.910156 454.29184 27355.359375 468.307037 10070.919922 500.115662 2378.179932 503.192993 2568.26001 712.475769 40396.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016271983 PEPMASS=707.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(24-28(39)25-33(38)42)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=PPTKZTNNGKXWIW-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271983 SCANS=712 54.73196 2816.5 55.055141 8662.19043 58.643269 2465.540039 61.31144 3356.340088 66.761597 2535.22998 67.055077 26210.779297 69.070732 16220.280273 76.040092 137885.359375 76.044632 3555.550049 77.039383 2979.649902 79.054901 25112.839844 81.066132 4448.700195 81.07058 78582.226562 83.049561 5689.689941 83.086243 32963.910156 83.119133 2750.560059 85.065376 28315.230469 87.622726 3303.98999 91.054787 28579.130859 92.552872 6440.089844 93.07045 64925.839844 95.049873 3629.73999 95.08036 5048.830078 95.086113 93123.578125 95.092216 4890.569824 97.065437 6434.129883 97.101601 10676.070312 98.060432 3264.0 98.462669 2843.179932 103.573509 4859.120117 105.063187 4236.100098 105.070312 84645.601562 107.085953 115684.9375 107.093369 4077.959961 109.064903 6691.149902 109.094177 5628.680176 109.101532 82267.109375 110.060593 3924.679932 111.080643 12157.900391 111.117371 3796.669922 112.075981 10810.160156 114.055107 4679.060059 117.070129 13507.610352 118.847359 3085.530029 119.085777 121817.65625 121.064667 7042.75 121.101433 127215.179688 123.080513 12562.389648 123.091217 7525.129883 123.116997 31302.029297 125.096252 18830.410156 129.070053 5965.290039 131.085648 59913.371094 133.064819 2900.120117 133.101303 151597.734375 135.080704 5526.410156 135.116867 125645.359375 137.09584 24242.570312 137.132019 5901.100098 138.09108 3921.379883 138.208435 2945.100098 139.11142 6855.319824 141.069229 3789.51001 143.085648 31760.609375 145.101273 120032.476562 147.081238 4183.629883 147.116898 160567.921875 149.096176 26571.279297 149.132523 108263.671875 151.111771 27869.710938 152.107437 4441.25 155.085526 11625.799805 156.06575 20940.630859 157.101318 43522.121094 158.081207 177136.34375 159.116898 130510.601562 159.130569 4768.779785 161.096069 12423.759766 161.132523 148184.28125 163.111938 75221.117188 163.147919 45367.671875 165.127701 4564.240234 166.12291 10014.929688 169.101105 20614.960938 171.116837 29427.929688 172.096664 17813.410156 173.096466 5808.120117 173.132507 57556.570312 175.112198 35286.621094 175.148056 158527.640625 177.127365 93311.140625 177.163391 31516.140625 181.102325 3561.72998 183.116714 20668.740234 184.096863 6277.399902 185.132523 75521.0625 186.113129 6001.529785 187.111786 7210.859863 187.148254 77853.140625 189.127762 38509.359375 189.163773 95184.289062 191.143265 25807.929688 195.117874 5406.049805 195.174606 11137.240234 196.124649 4571.209961 197.132492 25117.050781 198.112457 11833.879883 199.148041 55459.03125 200.127838 7153.259766 201.126907 6393.0 201.132233 4821.77002 201.163818 345303.0625 203.143066 24961.779297 203.179459 36888.519531 205.159485 8879.320312 209.133118 4898.189941 210.113434 7748.560059 211.147934 72011.34375 212.127914 33525.191406 213.163864 64207.21875 215.143539 10337.530273 215.179428 219718.796875 217.15889 31922.990234 217.195206 11761.669922 219.173996 3056.540039 224.128036 17666.699219 225.163345 35322.949219 226.143372 16627.980469 227.179184 42453.480469 229.15892 50611.558594 229.194366 40395.199219 231.175079 21627.019531 236.128448 4579.970215 237.163162 7394.939941 238.143677 57037.210938 239.179291 42932.851562 240.159592 10171.879883 241.196793 20353.640625 243.174744 25030.099609 243.210526 41490.03125 245.190536 10575.650391 250.143326 18004.359375 251.179352 9342.530273 252.159561 44702.78125 253.195648 9552.509766 254.174896 3663.439941 254.202896 9690.240234 255.210648 7067.490234 257.189911 35797.898438 257.21759 3389.659912 257.227173 3521.0 259.190094 132192.515625 264.159546 30286.689453 265.195099 16707.25 266.175629 20257.619141 267.210388 5028.569824 271.205353 3975.340088 278.174652 21844.960938 279.21109 9688.660156 280.191193 10158.429688 281.223328 4949.819824 283.205597 6824.790039 292.18985 26165.769531 294.206512 8065.02002 295.241608 9143.419922 297.223999 6053.040039 297.257294 25037.480469 304.190826 28041.240234 306.207153 15240.080078 311.237305 7204.379883 311.273376 6978.120117 318.206055 18843.710938 320.221832 7501.870117 321.257446 184001.0625 321.295654 7392.529785 332.221008 28731.609375 334.242493 3718.340088 339.268127 358003.65625 339.310944 6276.529785 347.286957 3183.0 368.294647 7058.319824 396.290161 46556.480469 414.186768 6958.359863 414.300232 1247600.0 415.305847 4535.379883 428.315369 9381.269531 707.476257 10054.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016271986 PEPMASS=614.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H53NO8/c1-20(9-12-27(36)34-19-29(39)40)23-10-11-24-31-25(14-16-33(23,24)3)32(2)15-13-22(17-21(32)18-26(31)35)42-30(41)8-6-4-5-7-28(37)38/h20-26,31,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22-,23-,24+,25+,26-,31+,32+,33-/m1/s1 INCHIAUX=KYWSPCHEGBRPFZ-IBCXYPIVSA-N PUBMED=GCDCA_BA.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271986 SCANS=713 50.47662 25813.140625 51.74865 3015.570068 58.065571 4393.859863 63.248089 3702.48999 68.262589 51671.910156 71.256683 3250.310059 79.66481 3015.75 80.55674 3430.080078 84.081192 8615.080078 86.096603 15111.919922 89.026428 3273.639893 90.515038 3312.419922 91.7742 2946.530029 92.549019 18097.349609 92.555298 10588.379883 95.085861 5318.370117 98.021759 26770.140625 114.186119 3148.949951 115.086327 6647.140137 121.100937 3393.669922 123.091843 44517.578125 124.095619 5641.660156 129.102448 55977.078125 130.105377 5974.290039 156.135468 3465.889893 183.062836 129741.367188 183.079407 5568.700195 284.221375 4467.0 378.277008 12942.570312 379.260498 16465.25 390.984009 4541.569824 412.28244 4434.379883 436.282013 49234.46875 454.292542 476017.96875 490.580505 3678.649902 497.402496 6831.709961 498.406128 18090.660156 539.335571 9158.639648 542.936401 7447.959961 543.463806 28795.25 555.919983 4509.209961 596.355347 6961.22998 614.366028 871963.9375 615.366577 4554.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016271988 PEPMASS=609.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H53NO8/c1-20(9-12-27(36)34-19-29(39)40)23-10-11-24-31-25(14-16-33(23,24)3)32(2)15-13-22(17-21(32)18-26(31)35)42-30(41)8-6-4-5-7-28(37)38/h20-26,31,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22-,23-,24+,25+,26-,31+,32+,33-/m1/s1 INCHIAUX=KYWSPCHEGBRPFZ-IBCXYPIVSA-N PUBMED=GCDCA_BA.mzML:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271988 SCANS=714 55.055141 4438.47998 62.982449 3651.689941 65.586327 3025.360107 67.054779 4858.02002 69.070518 10044.209961 72.472183 2264.76001 76.036209 3524.25 76.040108 58305.359375 79.054802 12835.870117 81.066833 2782.709961 81.07061 32436.460938 83.086121 6179.799805 84.081146 4837.870117 85.065376 10508.679688 86.097038 6745.040039 87.415627 2656.969971 91.054749 11392.799805 91.227753 2662.629883 92.551559 5344.140137 93.070518 28900.509766 95.086128 39174.019531 97.06498 5697.5 99.158493 2649.810059 105.07029 35295.558594 107.085922 44465.679688 109.101692 31003.330078 111.080772 3520.040039 112.076309 3154.179932 114.091537 3383.550049 117.070068 8528.080078 119.085777 46190.648438 119.288857 2939.27002 121.101501 45504.070312 123.083351 4874.859863 123.091873 36664.421875 123.116814 9996.339844 124.095528 3326.25 125.09626 7011.140137 129.069916 4328.77002 129.10228 16507.910156 130.105774 2840.219971 131.085892 21973.099609 133.101151 59160.929688 135.116776 51891.878906 137.096222 13110.419922 138.091309 3156.219971 141.069397 3023.899902 142.08638 4344.990234 143.070297 43220.210938 143.085754 9994.450195 145.101227 44985.578125 145.112137 5028.25 147.116867 66609.90625 149.096069 7111.470215 149.132523 42927.199219 151.111984 8361.049805 152.106476 3791.909912 155.084702 5591.060059 156.065292 7804.370117 156.149933 2852.379883 157.101654 14824.400391 158.081177 74264.546875 159.116882 51509.429688 160.097168 5900.810059 161.080826 76808.3125 161.094482 4653.649902 161.132446 60117.890625 161.145233 6037.700195 163.111664 27215.460938 163.147949 16002.25 166.12326 3094.340088 169.101532 10871.370117 171.117081 13565.790039 172.096527 5604.02002 173.132568 25959.189453 175.112488 15800.94043 175.147964 64945.308594 176.091827 3220.209961 177.127533 41360.109375 177.165283 3709.959961 183.116974 10761.660156 184.097824 4191.52002 185.132492 30494.929688 187.148544 27585.759766 189.127289 16318.330078 189.163696 42018.070312 191.142853 9490.549805 197.132538 9502.19043 198.112396 4165.589844 199.148117 24487.949219 201.163834 179937.84375 203.143127 9900.179688 203.179199 15639.070312 209.133545 4861.549805 210.112976 3869.810059 211.148315 24985.419922 212.128021 12668.849609 213.16333 27532.169922 215.145554 3702.679932 215.179245 100465.320312 217.158417 9193.679688 217.194733 7730.97998 224.128082 8918.179688 225.163727 13066.280273 226.1436 10686.179688 227.179749 22156.769531 229.158554 17464.830078 229.19426 16254.459961 231.174866 6468.990234 238.143539 29453.070312 239.179138 20666.359375 240.161469 3920.959961 241.195068 9803.769531 243.175003 14517.620117 243.210831 16162.669922 250.143311 9108.129883 251.177567 4626.379883 252.159668 21594.189453 253.195862 3874.850098 254.201782 4816.640137 257.190582 16667.339844 264.159271 13610.730469 265.195068 6814.069824 266.175903 12855.519531 278.174469 12133.709961 292.191589 14524.719727 295.241577 4731.379883 297.257965 7955.970215 304.18869 13122.75 306.206207 8013.029785 311.238495 3848.02002 311.27301 4289.609863 318.20639 8400.160156 321.257385 91379.0625 323.121948 21813.660156 332.221252 12479.030273 337.254425 3337.560059 339.268005 166877.546875 392.461578 3081.050049 396.28894 16133.599609 414.300201 813291.5625 574.371826 6626.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016271991 PEPMASS=735.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Hexadecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H71NO8/c1-29(18-21-36(45)43-28-38(48)49)32-19-20-33-40-34(23-25-42(32,33)3)41(2)24-22-31(26-30(41)27-35(40)44)51-39(50)17-15-13-11-9-7-5-4-6-8-10-12-14-16-37(46)47/h29-35,40,44H,4-28H2,1-3H3,(H,43,45)(H,46,47)(H,48,49)/t29-,30+,31-,32-,33+,34+,35-,40+,41+,42-/m1/s1 INCHIAUX=JGKJHQZZKFAXBE-VJKRGIIVSA-N PUBMED=GCDCA_BA.mzML:scan:3106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271991 SCANS=715 50.304821 1851.560059 51.33651 1747.689941 54.44059 1927.420044 55.05505 2658.850098 55.199558 2548.050049 56.907822 2395.580078 57.705059 2105.26001 62.60619 2340.52002 64.479912 2192.090088 67.078377 2048.570068 71.285088 2090.919922 73.414146 2343.48999 76.036377 2556.72998 76.040092 24295.910156 77.743782 2245.26001 79.054672 2307.22998 80.71637 2710.939941 81.070587 15400.580078 83.086037 4751.839844 85.065407 3034.649902 91.054764 2430.129883 92.547897 4908.97998 92.5541 12599.25 93.070534 13222.959961 95.085983 14352.849609 105.070267 12628.05957 107.085861 16100.480469 107.161613 2513.030029 109.101463 12644.099609 112.075668 3128.97998 119.085747 21300.029297 121.101601 16789.779297 121.625412 2430.27002 123.092293 14554.160156 123.116943 3694.25 131.085342 11037.120117 133.101181 22849.859375 135.116852 20499.880859 137.095276 4005.100098 143.085617 4287.959961 145.101273 13112.389648 147.116867 24854.320312 149.096848 3626.72998 149.132584 24459.759766 156.064636 3366.719971 157.100983 3894.26001 158.081161 34926.929688 158.791 2315.090088 159.116974 17214.080078 161.132446 26723.349609 163.111755 12214.030273 163.148148 7820.609863 171.116272 5663.629883 172.097519 3052.449951 173.132217 7618.169922 175.111664 5229.850098 175.148117 25710.839844 177.12738 20079.269531 177.162384 3423.850098 185.132523 9957.049805 187.147552 8195.790039 189.127457 7370.580078 189.163742 13426.790039 191.142929 4692.589844 197.132431 4528.27002 198.112183 3336.820068 199.147903 9759.339844 201.163757 56021.601562 203.142914 4550.339844 203.179245 6380.47998 211.148224 12970.410156 212.128143 4649.52002 213.163055 7468.02002 215.179214 34368.359375 217.158081 5471.709961 217.19516 3437.360107 225.163879 5921.120117 227.179138 8553.929688 229.158371 8692.780273 229.194916 7370.569824 237.16655 2558.629883 238.143311 13071.459961 239.179001 8507.910156 243.173538 4397.700195 243.210251 6992.02002 250.143585 4262.330078 252.158829 8036.740234 257.188202 5321.149902 264.160156 4880.609863 265.195648 3035.879883 266.17627 2733.600098 278.174622 5014.419922 280.189392 3175.100098 287.221619 23876.130859 292.191162 5206.600098 297.258698 4232.169922 304.189819 4020.600098 311.270416 3276.179932 318.205017 4120.22998 321.257904 31232.570312 332.222595 6017.089844 336.180634 3136.209961 339.268433 68871.898438 349.775238 2481.909912 396.290009 7067.77002 414.300171 254971.5625 414.344971 3075.52002 414.359253 2923.070068 643.926697 2828.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016271994 PEPMASS=656.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO8/c1-23(12-15-30(39)37-22-32(42)43)26-13-14-27-34-28(17-19-36(26,27)3)35(2)18-16-25(20-24(35)21-29(34)38)45-33(44)11-9-7-5-4-6-8-10-31(40)41/h23-29,34,38H,4-22H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)/t23-,24+,25-,26-,27+,28+,29-,34+,35+,36-/m1/s1 INCHIAUX=GRRNTSOGHPCQCC-YEVKBWNOSA-N PUBMED=GCDCA_BA.mzML:scan:2991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271994 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271994 SCANS=716 50.476582 26005.189453 53.148251 1991.459961 57.034439 79952.023438 57.036911 5506.589844 58.065708 3795.77002 58.576649 2299.27002 59.04958 24825.75 60.713299 2909.189941 72.934464 41164.949219 73.020691 2413.530029 75.079361 2317.27002 81.070183 8539.679688 84.080803 9882.589844 86.096558 11308.839844 92.548088 11673.290039 92.554703 18510.210938 95.085899 3680.350098 96.317551 2569.280029 97.064957 6186.509766 98.021858 29705.679688 99.081001 23239.539062 101.096329 4484.879883 105.070198 3626.0 113.365501 2511.969971 115.075859 25272.730469 115.083778 3343.409912 115.086609 3115.5 117.090469 11421.540039 117.33326 2586.189941 119.08429 3691.75 123.091927 33471.011719 124.094917 4127.180176 127.08622 8676.389648 129.093445 3590.050049 129.102371 53313.121094 130.105698 4734.350098 131.085739 2634.330078 157.12236 83697.6875 159.586075 3007.76001 160.095062 2639.540039 164.100021 3039.399902 164.485413 3296.429932 167.081238 3436.389893 215.164001 3327.699951 225.109619 139464.9375 225.132507 3757.969971 228.785583 3650.120117 233.172165 3180.649902 337.250305 4147.149902 378.275909 11743.070312 379.260132 16783.330078 410.303955 3150.189941 436.282898 42758.210938 454.292633 456792.90625 581.381958 8176.399902 638.401367 4030.23999 656.413086 699249.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016271997 PEPMASS=651.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO8/c1-23(12-15-30(39)37-22-32(42)43)26-13-14-27-34-28(17-19-36(26,27)3)35(2)18-16-25(20-24(35)21-29(34)38)45-33(44)11-9-7-5-4-6-8-10-31(40)41/h23-29,34,38H,4-22H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)/t23-,24+,25-,26-,27+,28+,29-,34+,35+,36-/m1/s1 INCHIAUX=GRRNTSOGHPCQCC-YEVKBWNOSA-N PUBMED=GCDCA_BA.mzML:scan:2984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271997 SCANS=717 52.147701 2999.409912 55.05505 16760.810547 56.426762 3501.889893 56.605541 2815.97998 57.720711 3163.77002 59.00668 3148.120117 62.57476 3080.620117 62.966141 3157.169922 66.308258 3473.050049 67.055008 32965.980469 69.070808 18814.939453 76.040092 155625.390625 79.054916 29259.630859 81.0662 5321.419922 81.070587 89156.8125 81.95285 3986.469971 83.049858 5305.319824 83.086372 21807.939453 83.090317 3877.280029 84.081329 8140.870117 85.065407 30525.269531 86.097054 6071.799805 90.033524 3921.540039 91.054749 34531.5 92.548508 8998.759766 92.554497 10329.30957 92.849998 3727.209961 93.070488 82740.757812 95.049637 6980.850098 95.080391 7093.629883 95.086143 98719.773438 97.065323 10060.919922 97.101639 17506.050781 103.573631 6882.52002 105.070358 88070.40625 107.085968 135804.296875 109.065193 11424.469727 109.101608 90249.523438 111.080597 6855.640137 111.117401 8196.150391 112.076141 11109.849609 114.055473 5639.419922 117.070183 22533.460938 119.085854 134072.203125 121.10141 163289.46875 123.080704 16953.039062 123.091789 20473.009766 123.116943 33166.511719 125.096069 15670.30957 128.06221 5021.819824 128.787262 4396.450195 129.070175 11149.889648 129.102386 14677.25 131.085617 67240.109375 133.101288 171748.921875 135.080887 5694.870117 135.116898 134191.3125 137.096054 32648.640625 137.131302 5002.990234 139.111725 52307.550781 143.085449 29842.210938 145.101257 123174.382812 147.116837 163800.15625 149.096191 23248.400391 149.132614 105850.953125 151.111694 24156.140625 155.085159 12006.429688 156.065445 26282.539062 157.101562 41860.988281 158.081207 218671.65625 159.103287 5683.850098 159.116821 154033.703125 160.464325 3759.370117 161.096222 14859.450195 161.118683 5852.129883 161.132477 172245.515625 161.143158 4518.439941 163.111679 71401.109375 163.148026 52595.058594 165.127609 7368.310059 166.122681 11428.370117 169.101074 29299.820312 171.116669 36790.359375 172.096954 16531.839844 173.096039 7247.029785 173.132797 69882.117188 175.112106 46723.328125 175.148102 180454.015625 177.127197 96532.34375 177.163818 14561.990234 181.101288 7280.879883 183.117065 21419.380859 184.096283 9844.629883 185.117172 16218.790039 185.132584 76428.9375 186.112198 10160.730469 187.111374 7195.799805 187.148132 75306.0625 189.127869 38784.769531 189.163666 88135.617188 191.142578 27766.019531 196.125336 6308.5 197.132462 28789.160156 198.112732 10748.919922 199.148117 63393.0 200.128784 8661.330078 201.126617 6338.52002 201.132339 7344.140137 201.163818 447137.28125 203.127533 197210.59375 203.143799 26730.060547 203.179108 42042.738281 205.159348 12577.330078 209.132935 8054.339844 210.111267 6769.209961 211.148163 80496.09375 212.128067 38746.109375 213.16394 63119.089844 215.14447 11001.580078 215.16304 3638.280029 215.179398 264081.84375 217.1586 29909.890625 217.193558 19542.25 219.176315 4886.22998 224.128235 15529.070312 225.163864 38684.230469 226.142944 22399.310547 227.179245 39870.78125 229.159012 55416.441406 229.194275 48113.300781 231.174057 26556.820312 233.18602 5616.689941 237.163177 6748.660156 238.143784 62723.988281 239.179657 50959.890625 240.159012 10002.820312 241.19545 31257.179688 243.174942 33474.199219 243.210876 38418.769531 245.190323 9044.639648 250.144302 24067.349609 251.179062 10074.660156 252.159683 49618.070312 253.194214 10188.980469 254.202499 7293.759766 255.209671 11344.530273 257.19046 39195.96875 257.217377 4942.819824 257.227722 5400.649902 264.159393 35076.28125 265.19397 19568.929688 266.175629 22164.470703 267.209381 5153.689941 271.206451 5010.240234 278.174683 23482.310547 279.210449 6719.290039 280.190582 11509.400391 283.205353 5987.919922 292.190826 30964.779297 293.22583 6043.899902 294.205078 5630.089844 295.24295 13582.450195 297.222931 8568.589844 297.257721 27660.630859 304.191101 36308.390625 306.206024 16326.25 308.222168 6580.640137 311.239105 4894.339844 311.272766 11984.129883 318.206665 17745.150391 320.220642 6877.589844 321.228088 4779.080078 321.257538 223878.3125 332.222107 40294.449219 337.234924 6816.220215 339.268097 442698.0625 368.295258 7122.189941 396.288971 64086.789062 414.186707 11435.910156 414.300262 1911031.0 415.303741 5447.910156 432.311584 6598.109863 598.412964 5463.890137 651.497864 8273.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016271998 PEPMASS=642.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO8/c1-22(11-14-29(38)36-21-31(41)42)25-12-13-26-33-27(16-18-35(25,26)3)34(2)17-15-24(19-23(34)20-28(33)37)44-32(43)10-8-6-4-5-7-9-30(39)40/h22-28,33,37H,4-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,23+,24-,25-,26+,27+,28-,33+,34+,35-/m1/s1 INCHIAUX=QUHZPIZNHNSHBL-AUBBQABUSA-N PUBMED=GCDCA_BA.mzML:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016271998 SCANS=718 50.47459 4090.52002 50.47686 11475.610352 54.171131 1742.089966 57.120312 2137.01001 58.065891 4557.790039 63.499401 2295.050049 71.377541 21410.160156 81.070557 3867.51001 82.989433 2125.050049 84.081551 11551.219727 86.097107 22785.789062 92.548119 6661.950195 92.554703 7539.970215 95.086159 4883.109863 97.101646 2030.560059 98.02179 10255.240234 107.086243 3493.300049 109.10154 2627.909912 115.086823 3088.820068 121.101242 3513.139893 123.092003 34911.910156 124.095306 3609.679932 127.086884 9670.330078 129.102402 107268.796875 129.413315 2336.649902 130.106033 20209.179688 131.107834 2929.850098 145.100967 6369.939941 149.243683 2258.969971 155.058075 2895.129883 156.150391 3008.879883 167.081726 2679.370117 210.109787 3717.439941 211.09407 70039.179688 254.21376 2410.810059 268.229523 2445.02002 272.259186 2460.610107 338.314575 2463.370117 375.843597 4261.819824 378.278931 5629.839844 379.261383 9509.379883 436.282013 20771.859375 454.226532 5124.77002 454.292633 234064.03125 496.423798 2833.23999 497.733154 2442.719971 525.435913 5597.879883 526.437683 16928.460938 567.366333 3138.969971 570.496582 4994.529785 571.493713 21295.460938 594.991272 2576.290039 642.397583 406389.21875 642.537903 22952.929688 643.397888 3092.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016272000 PEPMASS=637.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO8/c1-22(11-14-29(38)36-21-31(41)42)25-12-13-26-33-27(16-18-35(25,26)3)34(2)17-15-24(19-23(34)20-28(33)37)44-32(43)10-8-6-4-5-7-9-30(39)40/h22-28,33,37H,4-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,23+,24-,25-,26+,27+,28-,33+,34+,35-/m1/s1 INCHIAUX=QUHZPIZNHNSHBL-AUBBQABUSA-N PUBMED=GCDCA_BA.mzML:scan:2972 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272000 SCANS=719 55.055099 2509.320068 62.22543 1997.469971 62.38483 2283.27002 63.483608 2015.829956 67.054878 5485.109863 69.070686 2547.47998 70.039749 1891.040039 73.372467 2390.949951 76.040077 28480.310547 79.054802 5740.52002 80.168411 2147.199951 81.070686 12229.299805 83.08606 6423.379883 84.081383 4478.080078 85.065331 3977.870117 86.096733 5601.009766 91.054604 6292.879883 92.547363 4742.819824 92.55368 15696.400391 93.070503 16818.730469 95.08606 17050.669922 97.101646 7882.410156 105.070107 16518.839844 105.305229 2208.959961 107.085876 25638.599609 109.101822 19361.580078 111.080841 2123.26001 112.076012 2831.48999 114.092072 2790.850098 119.085953 26135.050781 121.101448 29469.369141 123.080307 2406.870117 123.08313 2882.25 123.091957 28758.919922 123.117218 4904.540039 124.095322 3517.110107 125.096703 13321.910156 128.107178 2509.149902 129.10228 8395.580078 131.085663 9727.370117 133.101166 29888.339844 135.116638 22620.349609 137.095764 7384.549805 143.085144 5463.27002 145.101181 24267.099609 147.116974 29397.269531 149.096542 2485.550049 149.132553 27264.300781 151.111603 5392.240234 152.107101 2531.830078 154.122589 2706.590088 154.139648 2199.709961 154.194046 2761.340088 155.085175 2801.97998 156.065521 3416.330078 157.10112 10366.30957 158.081161 39972.480469 159.116837 23581.949219 161.132523 31041.929688 163.111481 15651.269531 163.147919 11607.509766 169.101624 4886.080078 171.1026 3324.330078 171.116821 6826.470215 172.096573 4647.810059 173.132111 12225.360352 175.112183 8847.509766 175.148087 37290.640625 177.127457 20090.939453 177.164108 3204.860107 181.168167 2399.310059 183.117111 5330.919922 185.132675 16520.730469 187.148499 12768.219727 188.128021 8597.240234 189.112534 37378.980469 189.128525 6886.419922 189.163513 20150.160156 191.144272 5969.069824 197.132462 4697.899902 199.148499 13700.580078 201.145126 4264.299805 201.163818 83088.796875 203.143677 3941.919922 203.179657 5406.129883 209.132538 5744.089844 211.147949 13423.94043 212.12822 6611.450195 213.164322 12313.209961 215.145264 4242.180176 215.179382 42273.289062 215.199326 3164.540039 217.15889 6658.799805 217.194046 3120.050049 220.131317 2335.76001 223.150528 2185.580078 224.127823 3268.669922 225.163147 7316.609863 226.1436 6432.02002 227.179108 11156.269531 229.158844 10232.179688 229.194992 10613.75 231.174561 7019.700195 238.144211 16787.039062 239.178436 7916.459961 240.158157 2974.149902 241.19574 6245.279785 243.174576 6514.720215 243.210953 8101.299805 250.1436 4231.790039 252.158997 10807.610352 253.194 2523.0 254.202301 2616.280029 255.210098 3628.22998 257.189606 9052.139648 264.158783 3842.01001 266.1745 3733.669922 278.174133 5787.02002 292.190735 6456.330078 295.241638 3879.919922 297.259033 4788.919922 304.189972 4152.879883 306.205292 2774.439941 318.206909 4631.850098 319.24295 4653.189941 321.257629 47035.519531 332.221558 8542.459961 337.251312 8723.490234 339.207458 3006.189941 339.268005 82910.84375 354.27832 9204.410156 368.299316 4132.779785 380.665527 2743.149902 396.28949 11490.0 414.300232 374683.90625 637.39917 5233.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016272003 PEPMASS=656.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO8/c1-23(12-15-30(39)37-22-32(42)43)26-13-14-27-34-28(17-19-36(26,27)3)35(2)18-16-25(38)20-24(35)21-29(34)45-33(44)11-9-7-5-4-6-8-10-31(40)41/h23-29,34,38H,4-22H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)/t23-,24+,25-,26-,27+,28+,29-,34+,35+,36-/m1/s1 INCHIAUX=SBBCZFHKMRRYLS-YEVKBWNOSA-N PUBMED=GCDCA_BA.mzML:scan:2991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272003 SCANS=720 50.476582 26005.189453 53.148251 1991.459961 57.034439 79952.023438 57.036911 5506.589844 58.065708 3795.77002 58.576649 2299.27002 59.04958 24825.75 60.713299 2909.189941 72.934464 41164.949219 73.020691 2413.530029 75.079361 2317.27002 81.070183 8539.679688 84.080803 9882.589844 86.096558 11308.839844 92.548088 11673.290039 92.554703 18510.210938 95.085899 3680.350098 96.317551 2569.280029 97.064957 6186.509766 98.021858 29705.679688 99.081001 23239.539062 101.096329 4484.879883 105.070198 3626.0 113.365501 2511.969971 115.075859 25272.730469 115.083778 3343.409912 115.086609 3115.5 117.090469 11421.540039 117.33326 2586.189941 119.08429 3691.75 123.091927 33471.011719 124.094917 4127.180176 127.08622 8676.389648 129.093445 3590.050049 129.102371 53313.121094 130.105698 4734.350098 131.085739 2634.330078 157.12236 83697.6875 159.586075 3007.76001 160.095062 2639.540039 164.100021 3039.399902 164.485413 3296.429932 167.081238 3436.389893 215.164001 3327.699951 225.109619 139464.9375 225.132507 3757.969971 228.785583 3650.120117 233.172165 3180.649902 337.250305 4147.149902 378.275909 11743.070312 379.260132 16783.330078 410.303955 3150.189941 436.282898 42758.210938 454.292633 456792.90625 581.381958 8176.399902 638.401367 4030.23999 656.413086 699249.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016272006 PEPMASS=651.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO8/c1-23(12-15-30(39)37-22-32(42)43)26-13-14-27-34-28(17-19-36(26,27)3)35(2)18-16-25(38)20-24(35)21-29(34)45-33(44)11-9-7-5-4-6-8-10-31(40)41/h23-29,34,38H,4-22H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)/t23-,24+,25-,26-,27+,28+,29-,34+,35+,36-/m1/s1 INCHIAUX=SBBCZFHKMRRYLS-YEVKBWNOSA-N PUBMED=GCDCA_BA.mzML:scan:2984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272006 SCANS=721 52.147701 2999.409912 55.05505 16760.810547 56.426762 3501.889893 56.605541 2815.97998 57.720711 3163.77002 59.00668 3148.120117 62.57476 3080.620117 62.966141 3157.169922 66.308258 3473.050049 67.055008 32965.980469 69.070808 18814.939453 76.040092 155625.390625 79.054916 29259.630859 81.0662 5321.419922 81.070587 89156.8125 81.95285 3986.469971 83.049858 5305.319824 83.086372 21807.939453 83.090317 3877.280029 84.081329 8140.870117 85.065407 30525.269531 86.097054 6071.799805 90.033524 3921.540039 91.054749 34531.5 92.548508 8998.759766 92.554497 10329.30957 92.849998 3727.209961 93.070488 82740.757812 95.049637 6980.850098 95.080391 7093.629883 95.086143 98719.773438 97.065323 10060.919922 97.101639 17506.050781 103.573631 6882.52002 105.070358 88070.40625 107.085968 135804.296875 109.065193 11424.469727 109.101608 90249.523438 111.080597 6855.640137 111.117401 8196.150391 112.076141 11109.849609 114.055473 5639.419922 117.070183 22533.460938 119.085854 134072.203125 121.10141 163289.46875 123.080704 16953.039062 123.091789 20473.009766 123.116943 33166.511719 125.096069 15670.30957 128.06221 5021.819824 128.787262 4396.450195 129.070175 11149.889648 129.102386 14677.25 131.085617 67240.109375 133.101288 171748.921875 135.080887 5694.870117 135.116898 134191.3125 137.096054 32648.640625 137.131302 5002.990234 139.111725 52307.550781 143.085449 29842.210938 145.101257 123174.382812 147.116837 163800.15625 149.096191 23248.400391 149.132614 105850.953125 151.111694 24156.140625 155.085159 12006.429688 156.065445 26282.539062 157.101562 41860.988281 158.081207 218671.65625 159.103287 5683.850098 159.116821 154033.703125 160.464325 3759.370117 161.096222 14859.450195 161.118683 5852.129883 161.132477 172245.515625 161.143158 4518.439941 163.111679 71401.109375 163.148026 52595.058594 165.127609 7368.310059 166.122681 11428.370117 169.101074 29299.820312 171.116669 36790.359375 172.096954 16531.839844 173.096039 7247.029785 173.132797 69882.117188 175.112106 46723.328125 175.148102 180454.015625 177.127197 96532.34375 177.163818 14561.990234 181.101288 7280.879883 183.117065 21419.380859 184.096283 9844.629883 185.117172 16218.790039 185.132584 76428.9375 186.112198 10160.730469 187.111374 7195.799805 187.148132 75306.0625 189.127869 38784.769531 189.163666 88135.617188 191.142578 27766.019531 196.125336 6308.5 197.132462 28789.160156 198.112732 10748.919922 199.148117 63393.0 200.128784 8661.330078 201.126617 6338.52002 201.132339 7344.140137 201.163818 447137.28125 203.127533 197210.59375 203.143799 26730.060547 203.179108 42042.738281 205.159348 12577.330078 209.132935 8054.339844 210.111267 6769.209961 211.148163 80496.09375 212.128067 38746.109375 213.16394 63119.089844 215.14447 11001.580078 215.16304 3638.280029 215.179398 264081.84375 217.1586 29909.890625 217.193558 19542.25 219.176315 4886.22998 224.128235 15529.070312 225.163864 38684.230469 226.142944 22399.310547 227.179245 39870.78125 229.159012 55416.441406 229.194275 48113.300781 231.174057 26556.820312 233.18602 5616.689941 237.163177 6748.660156 238.143784 62723.988281 239.179657 50959.890625 240.159012 10002.820312 241.19545 31257.179688 243.174942 33474.199219 243.210876 38418.769531 245.190323 9044.639648 250.144302 24067.349609 251.179062 10074.660156 252.159683 49618.070312 253.194214 10188.980469 254.202499 7293.759766 255.209671 11344.530273 257.19046 39195.96875 257.217377 4942.819824 257.227722 5400.649902 264.159393 35076.28125 265.19397 19568.929688 266.175629 22164.470703 267.209381 5153.689941 271.206451 5010.240234 278.174683 23482.310547 279.210449 6719.290039 280.190582 11509.400391 283.205353 5987.919922 292.190826 30964.779297 293.22583 6043.899902 294.205078 5630.089844 295.24295 13582.450195 297.222931 8568.589844 297.257721 27660.630859 304.191101 36308.390625 306.206024 16326.25 308.222168 6580.640137 311.239105 4894.339844 311.272766 11984.129883 318.206665 17745.150391 320.220642 6877.589844 321.228088 4779.080078 321.257538 223878.3125 332.222107 40294.449219 337.234924 6816.220215 339.268097 442698.0625 368.295258 7122.189941 396.288971 64086.789062 414.186707 11435.910156 414.300262 1911031.0 415.303741 5447.910156 432.311584 6598.109863 598.412964 5463.890137 651.497864 8273.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016272008 PEPMASS=676.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(41)23-27(38)24-32(37)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=FKVTXIHRNNKOLE-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272008 SCANS=722 51.179939 3343.570068 53.867661 3412.560059 54.88588 3450.379883 55.055111 16906.859375 57.153648 3781.590088 57.699299 4045.159912 58.666531 3698.639893 66.318459 3557.98999 67.055107 25874.119141 67.057907 4327.330078 69.070709 9412.009766 71.086342 5803.209961 76.040108 135211.984375 79.055031 23715.669922 79.075882 3746.570068 81.070618 67952.578125 83.049713 6048.359863 83.086357 26017.039062 85.065376 34802.601562 87.04467 42657.441406 89.421242 3878.969971 91.05484 30443.550781 92.552101 41134.199219 93.065117 6028.549805 93.070488 67937.820312 93.28022 4397.890137 95.080383 7548.299805 95.086113 101523.09375 97.065193 7711.5 97.101547 11930.530273 105.070396 85213.476562 107.085999 121839.40625 109.101677 81834.617188 111.080772 8134.089844 112.075722 7777.990234 114.055511 5088.259766 117.070183 23285.009766 119.077744 8525.790039 119.085876 120743.5625 121.06501 4188.540039 121.101532 113825.851562 123.080856 10552.400391 123.091759 12940.259766 123.116707 29321.859375 125.096123 22186.039062 129.070053 7707.509766 129.101654 4848.459961 131.085693 53977.558594 133.101364 128234.320312 135.080719 10230.929688 135.116943 95620.796875 137.09613 16892.410156 138.091187 7177.680176 141.069839 5409.779785 142.078186 5354.879883 143.085571 23948.529297 145.101227 113524.492188 147.080551 10530.910156 147.116867 150962.375 148.342941 4023.719971 149.096344 15578.589844 149.132599 92427.75 151.111816 21887.189453 152.330933 4383.850098 155.085403 12251.759766 156.065109 20110.960938 157.101059 32240.779297 158.081207 171141.84375 159.116959 125136.320312 161.095963 11536.969727 161.132446 138381.875 163.111786 66291.203125 163.148117 68755.921875 166.123688 4785.759766 169.100555 26031.509766 171.116425 33809.980469 172.096848 12895.669922 173.095245 4917.870117 173.132568 68801.453125 175.112366 32223.429688 175.148132 137262.40625 177.12764 68776.070312 177.163589 9422.580078 181.159149 12346.089844 183.116898 18149.460938 184.096527 8419.349609 185.132675 64116.738281 187.148071 57297.621094 189.127914 41266.699219 189.143555 4641.109863 189.146973 5486.359863 189.163879 72935.328125 191.143524 21458.400391 195.114899 5445.0 197.132507 27793.859375 198.112274 10539.219727 199.148148 48995.210938 200.128281 7246.169922 201.126511 5983.040039 201.13504 4399.22998 201.163834 346915.71875 203.142868 26528.359375 203.17923 37666.019531 205.159317 9557.530273 209.132233 6546.089844 210.112717 8489.839844 211.148102 61889.339844 212.128098 35947.339844 213.163696 53489.769531 215.145004 9257.25 215.179321 197508.25 217.15831 25476.359375 217.194733 10365.599609 224.128571 17784.470703 225.163864 21585.550781 226.144028 20892.470703 227.180649 34311.980469 229.158859 34724.0 229.19487 38515.890625 231.174576 16373.0 237.164459 7210.100098 238.143539 52064.140625 239.179764 30708.490234 240.159149 11299.339844 241.194885 18757.130859 242.563324 4473.839844 243.174561 23318.490234 243.211166 34321.589844 245.151428 3551.409912 245.174072 121903.679688 250.144501 14967.530273 251.179993 10218.5 252.159256 41827.640625 253.194656 8978.290039 254.203003 13215.870117 255.210754 8908.450195 257.19046 33122.148438 257.217255 5986.029785 264.159729 23442.449219 265.195496 15004.650391 266.175018 17489.359375 278.175262 19866.669922 279.21109 10175.589844 280.189789 6256.47998 283.206421 6006.419922 292.190979 18171.289062 294.207764 6516.040039 295.241302 15099.089844 297.258179 13611.30957 304.191559 37055.839844 306.205994 14359.610352 311.274933 5054.02002 318.205536 19163.429688 320.221405 7115.72998 321.257446 182791.671875 332.220551 32012.429688 337.253906 4704.680176 339.26828 320392.84375 356.821686 5472.589844 368.295807 6683.290039 372.253021 6115.459961 396.289917 35730.019531 414.300354 867805.1875 415.301605 5715.560059 605.447815 10093.759766 636.783569 4688.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016272011 PEPMASS=698.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(41)23-27(38)24-32(37)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=FKVTXIHRNNKOLE-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272011 SCANS=723 50.47649 22662.619141 50.47834 1886.930054 75.832108 1996.359985 77.606209 31809.710938 92.549606 3692.149902 92.554527 3714.22998 98.021843 25494.150391 100.036369 2555.719971 114.542809 2534.840088 123.091187 8008.939941 129.101959 6984.299805 207.065186 3444.209961 267.126892 3159.409912 267.156708 151184.84375 267.178619 1644.329956 278.882385 2267.530029 351.794983 2655.530029 358.870422 2584.639893 378.275543 8890.219727 379.260864 16622.599609 412.624939 2176.76001 425.218414 2356.300049 427.221344 2711.370117 436.282043 42960.941406 454.292542 399475.15625 455.295563 3137.090088 601.770264 2896.959961 623.426331 6233.540039 680.44696 4024.179932 698.459839 512945.40625 699.456787 5756.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016272014 PEPMASS=693.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(41)23-27(38)24-32(37)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=FKVTXIHRNNKOLE-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272014 SCANS=724 50.634171 10844.089844 55.018902 13604.919922 55.055241 67815.289062 55.31216 10744.44043 63.191872 10499.780273 67.055069 84279.59375 69.070557 46473.46875 76.040077 610217.1875 77.441048 11176.950195 78.19976 12746.509766 79.055061 111825.726562 80.013184 12409.620117 81.07058 320209.8125 83.049606 22228.269531 83.086189 128600.453125 85.06559 110278.046875 91.054863 130475.046875 92.553886 52420.589844 93.070511 292500.8125 94.584572 12215.889648 95.049629 19597.289062 95.086113 451651.59375 97.065247 34532.960938 97.101486 45359.53125 98.060692 15000.799805 103.573311 14134.05957 105.070358 327105.21875 107.085938 527594.25 109.065033 23342.140625 109.101593 340579.625 111.080856 58467.511719 112.075829 48304.28125 114.665413 14108.089844 117.069946 57056.410156 119.0858 539976.0625 121.064743 18355.199219 121.101418 569587.375 123.080719 57923.480469 123.117104 117307.429688 125.096367 73991.90625 129.069885 27331.380859 131.085632 232094.25 133.101318 605296.0625 135.080521 17856.189453 135.116867 524042.59375 137.096039 123625.140625 137.132202 21636.660156 138.091095 22896.099609 141.070053 22422.830078 143.085251 98683.132812 145.101273 442132.25 147.116882 722977.625 149.096497 97406.296875 149.132553 437458.0625 151.11174 99380.109375 152.107391 19363.710938 155.085571 56744.148438 156.065567 98957.523438 157.101196 157902.84375 158.081192 797602.125 158.094513 32154.75 159.103149 19689.640625 159.116821 539674.0 161.096344 59910.398438 161.132523 615357.625 163.111816 301332.71875 163.14801 336977.34375 165.127563 39228.378906 166.122757 39305.519531 169.10141 91041.8125 171.116562 132121.859375 172.097 77378.351562 172.657501 15143.019531 173.132523 357226.5625 175.111725 177551.421875 175.148117 658544.1875 177.127533 403557.59375 177.163803 63557.628906 181.158646 62079.109375 183.117157 91946.3125 184.096069 26052.439453 185.132507 350550.9375 186.112473 28992.150391 187.112259 30123.080078 187.148239 263173.28125 189.127747 147571.84375 189.163834 427361.90625 191.142868 140823.90625 194.116165 17289.509766 195.117706 22773.300781 197.132736 112570.203125 198.112823 55922.980469 199.148178 274807.375 200.128906 23625.0 201.128357 22989.050781 201.132568 22695.980469 201.163788 1699188.875 203.143631 127675.296875 203.179504 189939.375 205.159256 35568.300781 209.132294 25897.400391 210.111725 22178.009766 211.148102 300897.15625 212.127945 152618.4375 213.163742 224110.953125 214.142563 16550.550781 215.143784 73801.90625 215.179367 967809.0 217.159012 140672.046875 217.193924 68375.671875 223.148727 21313.359375 223.855835 17605.269531 224.127899 76654.59375 225.163696 154317.578125 226.143814 87328.867188 227.180527 163650.75 229.159103 210297.125 229.194901 184065.671875 231.174454 115234.75 234.148666 18352.429688 237.163742 29660.210938 238.143707 228925.171875 239.17894 179849.21875 240.159012 41469.769531 241.195053 88099.023438 243.173874 117015.601562 243.210571 158786.625 245.174362 607068.75 250.144348 87675.367188 251.179214 26625.119141 252.15976 210753.859375 253.194824 44105.859375 254.203445 49966.839844 255.210831 38073.898438 257.189758 149732.5625 264.159485 123669.328125 265.194672 56168.128906 266.174774 88963.390625 267.209473 17857.599609 278.175232 98863.0625 279.209076 35823.179688 280.189697 41317.210938 281.225189 20956.349609 283.205231 27143.300781 292.190094 91642.476562 294.205566 28958.660156 295.24118 49805.390625 297.258026 122616.523438 304.190887 159848.171875 306.206238 78353.4375 311.27301 43955.289062 318.205475 67380.539062 320.221588 28674.720703 321.257507 885413.1875 332.222076 154844.078125 339.268219 1556755.875 368.295135 25621.769531 396.290009 204260.84375 414.186554 30779.330078 414.300262 5776105.5 415.301483 32293.679688 679.321655 17515.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016272017 PEPMASS=623.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Suberic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H55NO8/c1-21(10-13-28(37)35-20-30(40)41)24-11-12-25-32-26(15-17-34(24,25)3)33(2)16-14-23(18-22(33)19-27(32)36)43-31(42)9-7-5-4-6-8-29(38)39/h21-27,32,36H,4-20H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t21-,22+,23-,24-,25+,26+,27-,32+,33+,34-/m1/s1 INCHIAUX=HJVBLQRCNFMTQC-CAWVGABZSA-N PUBMED=GCDCA_BA.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272017 SCANS=725 53.61948 1791.939941 55.055031 5314.200195 67.05484 8439.799805 69.07061 4522.790039 69.898666 2257.889893 76.03997 44647.371094 76.455276 2098.52002 79.054802 8366.030273 81.070503 27858.509766 83.086067 18389.839844 84.081223 6916.5 85.065224 8793.129883 86.096748 5649.959961 90.835732 2423.159912 91.054703 9656.44043 92.549767 18497.960938 93.07045 21622.390625 95.086037 32010.009766 105.070267 29459.269531 107.085876 41323.691406 109.101501 34775.25 111.081253 13280.919922 112.07576 4326.240234 117.069946 7767.899902 119.085709 41605.898438 121.101433 43376.308594 123.09182 36859.589844 123.116837 10285.860352 125.096092 5605.339844 129.069916 3782.550049 129.093292 2404.449951 129.102112 15504.040039 131.085922 19942.369141 133.101227 52567.488281 135.107391 4081.909912 135.116821 47369.609375 135.725327 2540.949951 137.096115 8233.669922 142.086533 3032.169922 142.414062 2653.139893 143.085281 7114.410156 145.101242 37316.75 147.080902 2812.01001 147.116943 50417.539062 149.096207 8014.859863 149.132416 38223.429688 151.111603 8950.620117 155.08548 2915.040039 156.065414 8036.189941 157.086349 8548.160156 157.100769 14332.679688 158.081024 56294.480469 159.10495 4367.640137 159.116913 43947.589844 160.096893 4668.299805 161.096878 5902.470215 161.13237 54631.53125 163.111404 19267.419922 163.147751 15610.049805 166.122452 4167.790039 169.101105 10152.849609 171.116882 15028.509766 172.097061 5742.279785 173.132721 20956.0 175.096786 70974.953125 175.112106 12653.019531 175.148117 55532.058594 177.12735 30819.25 177.164124 5630.240234 178.923264 2597.399902 183.116394 7755.390137 185.132538 28084.519531 186.1129 5590.870117 187.11171 2760.949951 187.148499 24337.529297 189.127106 11332.139648 189.163651 32821.46875 191.143158 7313.350098 197.132126 9583.839844 198.112289 3208.860107 199.148148 17801.419922 201.163589 136018.265625 203.143204 8581.259766 203.179535 13863.230469 205.158859 3806.459961 211.148117 19213.240234 212.128174 13487.719727 213.163437 18649.980469 215.145279 3907.709961 215.179123 77447.320312 215.341705 2562.959961 217.158478 8978.339844 217.195587 7143.240234 224.127319 5709.359863 225.163361 9864.410156 226.143433 7849.339844 227.17926 15510.099609 229.158401 18542.240234 229.193604 14481.889648 231.173798 7009.359863 236.127472 2628.439941 238.143311 19377.699219 239.179428 15783.639648 240.157867 3576.070068 241.194778 6643.410156 243.174133 9612.830078 243.20961 12675.830078 250.143204 5979.97998 251.179581 4311.870117 252.159454 19158.269531 253.193954 3683.379883 254.20253 3960.169922 257.189301 11552.929688 264.158844 7815.669922 265.195038 5398.459961 266.174988 9365.849609 278.174438 8869.780273 279.212952 3061.300049 280.189178 4686.439941 281.225342 3116.22998 292.190552 9188.469727 295.243011 5180.169922 297.257782 9164.219727 304.190033 12851.230469 306.205933 4885.870117 308.221558 2855.639893 309.327454 3212.639893 311.238953 4644.709961 311.27182 4028.449951 318.206055 3876.080078 321.257263 74956.0625 323.218964 26703.029297 332.221466 12821.679688 337.251678 3149.600098 339.267944 134350.6875 358.894806 2663.48999 396.288696 14815.519531 414.299896 614706.1875 588.392883 3264.75 END IONS BEGIN IONS TITLE=CCMSLIB00016272019 PEPMASS=623.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Suberic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H55NO8/c1-21(10-13-28(37)35-20-30(40)41)24-11-12-25-32-26(15-17-34(24,25)3)33(2)16-14-23(36)18-22(33)19-27(32)43-31(42)9-7-5-4-6-8-29(38)39/h21-27,32,36H,4-20H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t21-,22+,23-,24-,25+,26+,27-,32+,33+,34-/m1/s1 INCHIAUX=VFYTXXSOZQAXMP-CAWVGABZSA-N PUBMED=GCDCA_BA.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272019 SCANS=726 53.61948 1791.939941 55.055031 5314.200195 67.05484 8439.799805 69.07061 4522.790039 69.898666 2257.889893 76.03997 44647.371094 76.455276 2098.52002 79.054802 8366.030273 81.070503 27858.509766 83.086067 18389.839844 84.081223 6916.5 85.065224 8793.129883 86.096748 5649.959961 90.835732 2423.159912 91.054703 9656.44043 92.549767 18497.960938 93.07045 21622.390625 95.086037 32010.009766 105.070267 29459.269531 107.085876 41323.691406 109.101501 34775.25 111.081253 13280.919922 112.07576 4326.240234 117.069946 7767.899902 119.085709 41605.898438 121.101433 43376.308594 123.09182 36859.589844 123.116837 10285.860352 125.096092 5605.339844 129.069916 3782.550049 129.093292 2404.449951 129.102112 15504.040039 131.085922 19942.369141 133.101227 52567.488281 135.107391 4081.909912 135.116821 47369.609375 135.725327 2540.949951 137.096115 8233.669922 142.086533 3032.169922 142.414062 2653.139893 143.085281 7114.410156 145.101242 37316.75 147.080902 2812.01001 147.116943 50417.539062 149.096207 8014.859863 149.132416 38223.429688 151.111603 8950.620117 155.08548 2915.040039 156.065414 8036.189941 157.086349 8548.160156 157.100769 14332.679688 158.081024 56294.480469 159.10495 4367.640137 159.116913 43947.589844 160.096893 4668.299805 161.096878 5902.470215 161.13237 54631.53125 163.111404 19267.419922 163.147751 15610.049805 166.122452 4167.790039 169.101105 10152.849609 171.116882 15028.509766 172.097061 5742.279785 173.132721 20956.0 175.096786 70974.953125 175.112106 12653.019531 175.148117 55532.058594 177.12735 30819.25 177.164124 5630.240234 178.923264 2597.399902 183.116394 7755.390137 185.132538 28084.519531 186.1129 5590.870117 187.11171 2760.949951 187.148499 24337.529297 189.127106 11332.139648 189.163651 32821.46875 191.143158 7313.350098 197.132126 9583.839844 198.112289 3208.860107 199.148148 17801.419922 201.163589 136018.265625 203.143204 8581.259766 203.179535 13863.230469 205.158859 3806.459961 211.148117 19213.240234 212.128174 13487.719727 213.163437 18649.980469 215.145279 3907.709961 215.179123 77447.320312 215.341705 2562.959961 217.158478 8978.339844 217.195587 7143.240234 224.127319 5709.359863 225.163361 9864.410156 226.143433 7849.339844 227.17926 15510.099609 229.158401 18542.240234 229.193604 14481.889648 231.173798 7009.359863 236.127472 2628.439941 238.143311 19377.699219 239.179428 15783.639648 240.157867 3576.070068 241.194778 6643.410156 243.174133 9612.830078 243.20961 12675.830078 250.143204 5979.97998 251.179581 4311.870117 252.159454 19158.269531 253.193954 3683.379883 254.20253 3960.169922 257.189301 11552.929688 264.158844 7815.669922 265.195038 5398.459961 266.174988 9365.849609 278.174438 8869.780273 279.212952 3061.300049 280.189178 4686.439941 281.225342 3116.22998 292.190552 9188.469727 295.243011 5180.169922 297.257782 9164.219727 304.190033 12851.230469 306.205933 4885.870117 308.221558 2855.639893 309.327454 3212.639893 311.238953 4644.709961 311.27182 4028.449951 318.206055 3876.080078 321.257263 74956.0625 323.218964 26703.029297 332.221466 12821.679688 337.251678 3149.600098 339.267944 134350.6875 358.894806 2663.48999 396.288696 14815.519531 414.299896 614706.1875 588.392883 3264.75 END IONS BEGIN IONS TITLE=CCMSLIB00016272020 PEPMASS=679.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Dodecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H63NO8/c1-25(14-17-32(41)39-24-34(44)45)28-15-16-29-36-30(19-21-38(28,29)3)37(2)20-18-27(40)22-26(37)23-31(36)47-35(46)13-11-9-7-5-4-6-8-10-12-33(42)43/h25-31,36,40H,4-24H2,1-3H3,(H,39,41)(H,42,43)(H,44,45)/t25-,26+,27-,28-,29+,30+,31-,36+,37+,38-/m1/s1 INCHIAUX=CIPDALLBJURSFI-UWGXGDAKSA-N PUBMED=GCDCA_BA.mzML:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272020 SCANS=727 55.055 22165.429688 61.35722 5169.560059 67.055206 35897.320312 69.070419 28803.050781 71.038269 6355.689941 76.040047 233409.671875 79.05484 37828.128906 81.066177 9138.820312 81.070557 134601.5 83.086182 46722.050781 85.065399 46804.878906 91.05468 41437.378906 92.549713 31413.259766 93.065033 11540.889648 93.070473 124675.210938 95.049431 13156.959961 95.080467 9849.44043 95.086037 157389.0 97.065399 11299.959961 97.101509 18438.279297 103.573273 10258.549805 105.070213 128660.78125 107.079102 11730.200195 107.085953 197148.3125 109.06501 18163.830078 109.101532 134544.390625 111.080551 19016.419922 111.1175 7400.25 112.075783 23436.289062 114.05545 9328.990234 117.069931 20289.970703 119.08577 184898.453125 119.092644 3682.409912 119.094269 6955.740234 121.10141 192219.53125 121.110199 9146.30957 123.080544 14912.719727 123.091766 13451.330078 123.116898 46308.898438 125.096191 24407.130859 129.069992 12862.05957 131.085785 78793.351562 133.091278 13061.540039 133.101257 240290.28125 135.081116 12087.660156 135.116867 207066.1875 137.095749 40797.171875 138.091446 12852.110352 141.070114 6896.310059 143.085541 45890.261719 145.101196 199673.203125 147.116867 260718.40625 149.09584 29292.050781 149.132599 224803.921875 151.111649 35412.710938 152.106613 13732.089844 155.085358 25746.660156 156.065247 22752.310547 157.101135 70561.40625 158.081161 305247.625 158.094406 13877.25 159.103424 10174.459961 159.116776 233914.171875 161.09613 19046.650391 161.13237 237788.21875 163.111633 112014.210938 163.148163 75986.203125 165.127914 13226.209961 166.122467 11335.089844 167.143143 23353.349609 169.100922 42475.230469 171.116959 51372.539062 172.096848 28422.380859 173.132431 92966.28125 175.112015 61966.25 175.148026 249587.828125 177.127136 144820.890625 177.162537 17545.630859 183.116394 28525.279297 184.097488 15810.339844 185.132401 128324.617188 186.113159 12514.870117 187.112274 13541.639648 187.14798 101386.789062 189.128052 58293.320312 189.163574 152207.625 189.17897 11951.740234 191.143448 44600.5 197.133301 36112.511719 198.112732 22272.970703 199.148117 106508.0625 200.127426 8362.389648 201.163696 690999.0625 203.142853 43841.199219 203.179565 67363.296875 205.159607 10573.299805 210.112961 17042.269531 211.148239 118543.703125 212.128387 61151.449219 213.146698 9890.530273 213.163986 91804.359375 215.144333 18664.419922 215.179276 348524.75 217.158478 52877.898438 217.195068 28136.75 224.128922 37619.410156 225.162979 52662.859375 226.143646 40120.609375 227.179337 65551.273438 229.158752 82670.453125 229.193665 64390.878906 231.157974 265113.65625 238.143188 104271.53125 239.179657 65084.441406 240.159164 22702.869141 241.19458 42335.160156 243.174316 44633.210938 243.210373 57525.101562 245.190155 10640.679688 250.143158 34395.371094 251.180222 18104.199219 252.159485 83468.789062 253.194366 8267.570312 253.343826 7730.5 254.203873 20829.560547 255.210129 9701.740234 257.189606 74403.421875 264.159821 51570.640625 265.194611 27624.509766 266.174377 29920.070312 267.211945 7938.549805 278.174683 36264.839844 279.209564 10623.080078 280.191162 16228.5 283.204773 22269.439453 292.189972 49060.238281 293.226837 9207.469727 294.206848 11164.910156 295.243256 19469.279297 297.224945 12663.660156 297.255554 35464.03125 304.191132 38047.429688 306.206146 33457.210938 311.235382 11260.049805 311.273132 17943.400391 314.211426 7089.629883 318.206451 26390.640625 320.220612 9092.490234 321.257538 349663.15625 321.295624 13663.879883 332.221313 58791.320312 339.268036 631276.25 368.295959 10768.589844 396.290009 88550.046875 414.186188 14324.709961 414.30011 2510594.75 415.303436 13686.120117 432.310669 8822.950195 551.334106 6998.009766 679.434387 19026.199219 683.561279 10012.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016272021 PEPMASS=679.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Dodecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H63NO8/c1-25(14-17-32(41)39-24-34(44)45)28-15-16-29-36-30(19-21-38(28,29)3)37(2)20-18-27(22-26(37)23-31(36)40)47-35(46)13-11-9-7-5-4-6-8-10-12-33(42)43/h25-31,36,40H,4-24H2,1-3H3,(H,39,41)(H,42,43)(H,44,45)/t25-,26+,27-,28-,29+,30+,31-,36+,37+,38-/m1/s1 INCHIAUX=OUSJFWBMEOMKAQ-UWGXGDAKSA-N PUBMED=GCDCA_BA.mzML:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272021 SCANS=728 55.055 22165.429688 61.35722 5169.560059 67.055206 35897.320312 69.070419 28803.050781 71.038269 6355.689941 76.040047 233409.671875 79.05484 37828.128906 81.066177 9138.820312 81.070557 134601.5 83.086182 46722.050781 85.065399 46804.878906 91.05468 41437.378906 92.549713 31413.259766 93.065033 11540.889648 93.070473 124675.210938 95.049431 13156.959961 95.080467 9849.44043 95.086037 157389.0 97.065399 11299.959961 97.101509 18438.279297 103.573273 10258.549805 105.070213 128660.78125 107.079102 11730.200195 107.085953 197148.3125 109.06501 18163.830078 109.101532 134544.390625 111.080551 19016.419922 111.1175 7400.25 112.075783 23436.289062 114.05545 9328.990234 117.069931 20289.970703 119.08577 184898.453125 119.092644 3682.409912 119.094269 6955.740234 121.10141 192219.53125 121.110199 9146.30957 123.080544 14912.719727 123.091766 13451.330078 123.116898 46308.898438 125.096191 24407.130859 129.069992 12862.05957 131.085785 78793.351562 133.091278 13061.540039 133.101257 240290.28125 135.081116 12087.660156 135.116867 207066.1875 137.095749 40797.171875 138.091446 12852.110352 141.070114 6896.310059 143.085541 45890.261719 145.101196 199673.203125 147.116867 260718.40625 149.09584 29292.050781 149.132599 224803.921875 151.111649 35412.710938 152.106613 13732.089844 155.085358 25746.660156 156.065247 22752.310547 157.101135 70561.40625 158.081161 305247.625 158.094406 13877.25 159.103424 10174.459961 159.116776 233914.171875 161.09613 19046.650391 161.13237 237788.21875 163.111633 112014.210938 163.148163 75986.203125 165.127914 13226.209961 166.122467 11335.089844 167.143143 23353.349609 169.100922 42475.230469 171.116959 51372.539062 172.096848 28422.380859 173.132431 92966.28125 175.112015 61966.25 175.148026 249587.828125 177.127136 144820.890625 177.162537 17545.630859 183.116394 28525.279297 184.097488 15810.339844 185.132401 128324.617188 186.113159 12514.870117 187.112274 13541.639648 187.14798 101386.789062 189.128052 58293.320312 189.163574 152207.625 189.17897 11951.740234 191.143448 44600.5 197.133301 36112.511719 198.112732 22272.970703 199.148117 106508.0625 200.127426 8362.389648 201.163696 690999.0625 203.142853 43841.199219 203.179565 67363.296875 205.159607 10573.299805 210.112961 17042.269531 211.148239 118543.703125 212.128387 61151.449219 213.146698 9890.530273 213.163986 91804.359375 215.144333 18664.419922 215.179276 348524.75 217.158478 52877.898438 217.195068 28136.75 224.128922 37619.410156 225.162979 52662.859375 226.143646 40120.609375 227.179337 65551.273438 229.158752 82670.453125 229.193665 64390.878906 231.157974 265113.65625 238.143188 104271.53125 239.179657 65084.441406 240.159164 22702.869141 241.19458 42335.160156 243.174316 44633.210938 243.210373 57525.101562 245.190155 10640.679688 250.143158 34395.371094 251.180222 18104.199219 252.159485 83468.789062 253.194366 8267.570312 253.343826 7730.5 254.203873 20829.560547 255.210129 9701.740234 257.189606 74403.421875 264.159821 51570.640625 265.194611 27624.509766 266.174377 29920.070312 267.211945 7938.549805 278.174683 36264.839844 279.209564 10623.080078 280.191162 16228.5 283.204773 22269.439453 292.189972 49060.238281 293.226837 9207.469727 294.206848 11164.910156 295.243256 19469.279297 297.224945 12663.660156 297.255554 35464.03125 304.191132 38047.429688 306.206146 33457.210938 311.235382 11260.049805 311.273132 17943.400391 314.211426 7089.629883 318.206451 26390.640625 320.220612 9092.490234 321.257538 349663.15625 321.295624 13663.879883 332.221313 58791.320312 339.268036 631276.25 368.295959 10768.589844 396.290009 88550.046875 414.186188 14324.709961 414.30011 2510594.75 415.303436 13686.120117 432.310669 8822.950195 551.334106 6998.009766 679.434387 19026.199219 683.561279 10012.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016272022 PEPMASS=774.589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Eicosanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO8/c1-33(22-25-40(49)47-32-42(52)53)36-23-24-37-44-38(27-29-46(36,37)3)45(2)28-26-35(30-34(45)31-39(44)48)55-43(54)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-41(50)51/h33-39,44,48H,4-32H2,1-3H3,(H,47,49)(H,50,51)(H,52,53)/t33-,34+,35-,36-,37+,38+,39-,44+,45+,46-/m1/s1 INCHIAUX=NAECTWFSERBUJE-HTIGRDNVSA-N PUBMED=GCDCA_BA.mzML:scan:3239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272022 SCANS=729 51.494949 1803.430054 53.50016 2093.129883 55.236271 1994.75 56.45327 2039.469971 62.292171 1875.839966 76.039841 3731.330078 92.55014 3334.389893 95.085953 4107.220215 95.379204 2282.429932 95.766068 2439.98999 98.618088 2377.5 107.085663 3930.639893 109.101662 3358.870117 119.086037 4126.100098 123.091766 5902.740234 133.100845 5253.160156 135.116287 3737.110107 145.101547 3560.22998 149.132385 4538.5 158.080612 3883.590088 159.116501 3074.080078 161.132278 5238.350098 189.162247 3160.310059 201.163452 10262.019531 211.147354 2668.699951 214.715714 2928.350098 215.179321 5123.430176 225.165268 2255.139893 321.256592 6472.359863 339.26709 9907.219727 414.298187 24007.019531 548.897766 2522.51001 634.658081 3064.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016272025 PEPMASS=796.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Eicosanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO8/c1-33(22-25-40(49)47-32-42(52)53)36-23-24-37-44-38(27-29-46(36,37)3)45(2)28-26-35(30-34(45)31-39(44)48)55-43(54)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-41(50)51/h33-39,44,48H,4-32H2,1-3H3,(H,47,49)(H,50,51)(H,52,53)/t33-,34+,35-,36-,37+,38+,39-,44+,45+,46-/m1/s1 INCHIAUX=NAECTWFSERBUJE-HTIGRDNVSA-N PUBMED=GCDCA_BA.mzML:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272025 SCANS=730 50.476711 5280.830078 53.635109 2163.679932 55.447811 2220.98999 59.049789 2309.620117 64.59771 2787.050049 73.340187 2393.100098 76.767647 2425.110107 78.495552 2574.879883 82.185799 2395.26001 86.786591 2728.919922 87.723557 2287.149902 88.50753 3759.840088 92.550613 7057.959961 98.021629 5761.689941 147.849655 3190.949951 156.014191 2468.399902 173.57193 2504.070068 212.075867 2651.889893 293.706024 3224.189941 361.487976 2490.149902 365.266235 19543.359375 378.280914 3378.75 410.090485 2669.570068 436.280914 11292.929688 454.292664 86883.40625 524.007935 2539.850098 539.317444 2379.649902 569.39563 2776.459961 712.952087 3266.76001 796.56897 74910.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016272028 PEPMASS=791.615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Eicosanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO8/c1-33(22-25-40(49)47-32-42(52)53)36-23-24-37-44-38(27-29-46(36,37)3)45(2)28-26-35(30-34(45)31-39(44)48)55-43(54)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-41(50)51/h33-39,44,48H,4-32H2,1-3H3,(H,47,49)(H,50,51)(H,52,53)/t33-,34+,35-,36-,37+,38+,39-,44+,45+,46-/m1/s1 INCHIAUX=NAECTWFSERBUJE-HTIGRDNVSA-N PUBMED=GCDCA_BA.mzML:scan:3231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272028 SCANS=731 60.474751 2336.620117 63.55743 2016.709961 63.64703 2615.780029 69.380051 2028.01001 69.701279 2062.72998 70.593269 2302.879883 76.040077 23160.050781 81.070473 13002.860352 85.065323 2625.169922 92.551353 24746.630859 93.070297 11107.459961 95.086029 19510.189453 95.932533 2339.709961 97.101807 2893.080078 101.567459 2783.48999 105.07003 11033.849609 107.085907 14431.870117 109.101753 17846.839844 116.515388 2239.719971 117.070007 2578.25 119.085876 22359.240234 121.101227 20544.650391 123.117371 3575.449951 128.330032 2258.090088 131.085724 9049.870117 133.101349 24379.140625 135.11676 18189.289062 137.096176 4319.790039 143.085434 3116.350098 145.101288 17602.240234 147.116531 24733.859375 149.096481 4480.419922 149.132629 19571.710938 151.110306 2911.310059 157.101242 7818.819824 158.081192 24639.880859 159.11673 24416.330078 161.132538 24551.0 163.111679 8080.319824 163.148056 8360.389648 169.101639 3429.080078 171.115982 4002.379883 173.132202 6577.02002 175.111313 4303.560059 175.14772 20812.410156 177.127319 15108.080078 183.117126 4204.370117 185.132324 8690.19043 187.148453 9322.129883 189.12764 6050.060059 189.163986 10419.360352 191.143524 3975.899902 199.14827 10952.839844 201.163757 51287.378906 203.14241 3680.550049 203.179565 3698.790039 211.148209 9946.05957 212.128265 3799.530029 213.163696 9159.740234 215.179581 32840.609375 217.158005 4271.47998 224.128006 3194.360107 225.163651 9042.900391 226.142532 4753.560059 227.179703 4518.220215 229.157547 8085.819824 229.195419 6362.419922 231.173553 4084.969971 238.143723 8897.929688 239.179749 6526.779785 241.194199 2719.540039 243.17395 4939.919922 243.211136 6066.669922 250.144455 3618.870117 252.158691 6543.77002 253.194397 4401.759766 255.206665 3438.620117 257.189606 4915.959961 261.449432 2619.590088 264.159607 5338.930176 278.175018 4901.850098 292.190399 3034.929932 292.729126 2870.560059 297.257538 5213.220215 304.190674 3979.679932 306.205811 4830.930176 318.20282 3128.919922 321.257233 32762.890625 332.223022 5213.700195 336.501434 2803.219971 339.267944 51832.160156 343.285095 12104.150391 349.113495 2648.26001 388.045197 3070.22998 396.288269 6622.149902 414.300049 179226.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016272030 PEPMASS=670.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H61NO8/c1-24(13-16-31(40)38-23-33(43)44)27-14-15-28-35-29(18-20-37(27,28)3)36(2)19-17-26(39)21-25(36)22-30(35)46-34(45)12-10-8-6-4-5-7-9-11-32(41)42/h24-30,35,39H,4-23H2,1-3H3,(H,38,40)(H,41,42)(H,43,44)/t24-,25+,26-,27-,28+,29+,30-,35+,36+,37-/m1/s1 INCHIAUX=HCSMIJWKMKRTLM-YXJISTKMSA-N PUBMED=GCDCA_BA.mzML:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272030 SCANS=732 50.476528 45963.671875 50.47831 4132.529785 51.586189 3286.719971 56.857231 3031.030029 62.342861 3608.209961 74.491676 76823.710938 84.081253 4564.080078 86.096542 16221.240234 92.549156 8043.830078 92.554268 6254.109863 93.070297 4012.51001 98.021751 52210.148438 103.848846 3541.139893 105.070374 4436.939941 112.603607 3528.399902 123.091164 17874.619141 129.102432 67309.273438 130.064636 6447.009766 130.105331 8269.990234 136.670502 3982.580078 146.059586 13245.490234 147.063263 4802.470215 148.910004 3550.389893 154.121964 3764.870117 167.603592 5955.899902 171.116974 4289.180176 171.99527 4132.540039 177.717117 4225.390137 190.242249 3977.040039 239.125153 290318.6875 239.160934 4938.649902 378.276062 15611.769531 379.260162 31045.089844 403.876038 6565.509766 436.281952 79530.609375 454.292603 829972.0 595.393921 13567.320312 599.522949 6024.930176 638.980896 4610.720215 652.417542 10916.040039 670.428589 1267653.25 END IONS BEGIN IONS TITLE=CCMSLIB00016272033 PEPMASS=665.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H61NO8/c1-24(13-16-31(40)38-23-33(43)44)27-14-15-28-35-29(18-20-37(27,28)3)36(2)19-17-26(39)21-25(36)22-30(35)46-34(45)12-10-8-6-4-5-7-9-11-32(41)42/h24-30,35,39H,4-23H2,1-3H3,(H,38,40)(H,41,42)(H,43,44)/t24-,25+,26-,27-,28+,29+,30-,35+,36+,37-/m1/s1 INCHIAUX=HCSMIJWKMKRTLM-YXJISTKMSA-N PUBMED=GCDCA_BA.mzML:scan:2999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272033 SCANS=733 55.018559 3626.149902 55.052719 2741.429932 55.055168 19514.320312 57.070671 3924.850098 63.981911 2706.149902 65.729973 2883.330078 66.577637 2659.330078 67.055077 33481.699219 69.070717 29915.099609 76.035652 5487.089844 76.040062 179787.671875 79.054893 37889.429688 81.070557 108979.148438 81.075417 5470.669922 83.049782 5570.97998 83.086197 42088.648438 84.081299 5207.439941 85.065536 32532.619141 86.097023 5643.689941 91.054764 41733.230469 92.549271 12658.429688 92.555557 4584.720215 93.064438 3088.929932 93.070488 102123.640625 94.853607 2783.219971 95.049767 7297.069824 95.086113 137915.578125 95.092194 6729.939941 97.065071 12379.259766 97.101601 10266.05957 98.060707 3298.310059 98.716438 2953.070068 103.573143 3071.050049 104.455849 3091.02002 105.063217 4240.259766 105.07032 109227.976562 107.08593 172107.296875 107.092453 4163.040039 109.06498 9655.929688 109.094261 6229.490234 109.101562 118161.109375 110.060753 3495.219971 111.080673 14940.679688 111.117012 8228.740234 112.075989 14060.490234 114.054817 5035.950195 115.086487 3407.350098 117.07032 23284.779297 119.085808 165590.046875 119.094452 6152.689941 121.101471 175608.21875 121.108513 2933.639893 121.110283 6902.089844 123.080742 14816.509766 123.091728 39921.640625 123.116989 37687.148438 125.096481 23030.640625 129.069962 10803.389648 129.102524 10564.360352 131.085693 77858.148438 133.064728 4038.540039 133.101288 198514.296875 135.081039 5773.870117 135.116898 198766.546875 135.127426 5309.419922 137.096375 31732.009766 137.131882 3421.860107 138.091476 8358.349609 141.069656 7024.009766 142.077988 4483.209961 143.085831 39289.691406 145.101257 146225.796875 145.110596 3052.530029 145.112915 5563.990234 147.079498 3900.719971 147.116852 196376.65625 149.096207 26767.810547 149.132538 141614.3125 151.111664 28661.429688 152.107208 4755.049805 153.127335 43626.410156 155.085556 17946.039062 156.06575 23253.689453 157.101166 54989.929688 158.081177 249027.796875 159.103088 4728.629883 159.116867 179474.609375 161.09613 13155.700195 161.118881 6911.120117 161.132462 211403.046875 161.14238 4886.22998 163.09787 4365.830078 163.11171 94293.492188 163.147995 65747.09375 165.127731 7723.509766 166.122513 8152.859863 169.101242 25130.349609 171.116669 47219.679688 172.097 22351.470703 173.096039 9727.759766 173.132416 87504.351562 175.112167 48926.101562 175.148132 191767.796875 177.11557 2437.26001 177.127457 99553.382812 177.163467 13811.629883 180.138702 4432.779785 181.122055 6019.549805 183.117035 35827.410156 184.097 11983.540039 185.132523 86128.492188 185.146912 2931.449951 186.112747 8768.769531 186.140167 5505.200195 187.112244 7198.569824 187.148163 83347.320312 189.127609 58308.648438 189.163635 106471.078125 191.143158 36854.121094 195.116913 5356.759766 196.125412 8465.169922 197.132416 30802.609375 198.112869 16230.549805 199.132401 17561.230469 199.148315 75282.09375 200.127884 10356.339844 200.155548 3647.290039 201.132645 6499.47998 201.163757 517453.21875 203.14328 36901.550781 203.179428 49769.519531 205.158768 11408.959961 209.13237 6813.970215 210.11235 10139.860352 211.128052 5219.410156 211.148132 91639.859375 212.128006 44436.941406 213.163574 66040.242188 214.143066 4773.419922 215.143478 16270.030273 215.179413 286738.0 215.209839 4604.27002 217.126801 3169.47998 217.142685 216610.90625 217.158737 23491.060547 217.192108 16150.910156 219.174255 5403.490234 223.149048 4091.27002 224.128708 27924.359375 225.163864 40951.371094 226.143814 32077.369141 227.179367 44756.601562 229.158859 67299.257812 229.194626 40624.449219 231.174179 31699.880859 236.127106 6180.310059 237.162994 6116.830078 238.143585 83831.578125 238.166885 4902.47998 239.179459 52662.351562 240.159241 16145.209961 241.194916 27035.380859 243.174393 38000.839844 243.210785 49215.210938 245.190674 9487.320312 250.143356 20348.359375 251.17923 10026.490234 252.159607 53266.179688 253.194672 14742.589844 254.17688 4813.640137 254.202805 11395.959961 255.21019 11763.379883 257.165588 4346.759766 257.189972 45481.769531 264.132996 5167.560059 264.158875 31355.789062 265.195618 26123.890625 266.174774 26462.160156 267.210541 5206.089844 271.205719 4778.709961 278.17511 26468.619141 279.210938 10150.259766 280.19101 9358.129883 281.226318 4430.740234 283.205475 6582.540039 292.190125 34543.28125 294.205475 4318.720215 295.241302 11615.740234 297.222992 7558.990234 297.257507 30449.369141 304.190308 38879.679688 306.206055 23618.199219 308.223389 4329.220215 311.238159 5554.939941 311.272827 9640.719727 318.206177 23632.880859 321.25766 245970.28125 332.2211 44735.191406 339.268158 435845.90625 368.295746 7913.279785 396.2901 60762.578125 414.186676 11628.160156 414.300232 1755962.25 415.304138 5487.680176 432.312103 4733.490234 467.370483 3635.580078 612.424744 5520.569824 665.468872 14729.929688 685.056274 3542.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016272034 PEPMASS=735.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Hexadecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H71NO8/c1-29(18-21-36(45)43-28-38(48)49)32-19-20-33-40-34(23-25-42(32,33)3)41(2)24-22-31(44)26-30(41)27-35(40)51-39(50)17-15-13-11-9-7-5-4-6-8-10-12-14-16-37(46)47/h29-35,40,44H,4-28H2,1-3H3,(H,43,45)(H,46,47)(H,48,49)/t29-,30+,31-,32-,33+,34+,35-,40+,41+,42-/m1/s1 INCHIAUX=RHUZGXZZNVMCMQ-VJKRGIIVSA-N PUBMED=GCDCA_BA.mzML:scan:3106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272034 SCANS=734 50.304821 1851.560059 51.33651 1747.689941 54.44059 1927.420044 55.05505 2658.850098 55.199558 2548.050049 56.907822 2395.580078 57.705059 2105.26001 62.60619 2340.52002 64.479912 2192.090088 67.078377 2048.570068 71.285088 2090.919922 73.414146 2343.48999 76.036377 2556.72998 76.040092 24295.910156 77.743782 2245.26001 79.054672 2307.22998 80.71637 2710.939941 81.070587 15400.580078 83.086037 4751.839844 85.065407 3034.649902 91.054764 2430.129883 92.547897 4908.97998 92.5541 12599.25 93.070534 13222.959961 95.085983 14352.849609 105.070267 12628.05957 107.085861 16100.480469 107.161613 2513.030029 109.101463 12644.099609 112.075668 3128.97998 119.085747 21300.029297 121.101601 16789.779297 121.625412 2430.27002 123.092293 14554.160156 123.116943 3694.25 131.085342 11037.120117 133.101181 22849.859375 135.116852 20499.880859 137.095276 4005.100098 143.085617 4287.959961 145.101273 13112.389648 147.116867 24854.320312 149.096848 3626.72998 149.132584 24459.759766 156.064636 3366.719971 157.100983 3894.26001 158.081161 34926.929688 158.791 2315.090088 159.116974 17214.080078 161.132446 26723.349609 163.111755 12214.030273 163.148148 7820.609863 171.116272 5663.629883 172.097519 3052.449951 173.132217 7618.169922 175.111664 5229.850098 175.148117 25710.839844 177.12738 20079.269531 177.162384 3423.850098 185.132523 9957.049805 187.147552 8195.790039 189.127457 7370.580078 189.163742 13426.790039 191.142929 4692.589844 197.132431 4528.27002 198.112183 3336.820068 199.147903 9759.339844 201.163757 56021.601562 203.142914 4550.339844 203.179245 6380.47998 211.148224 12970.410156 212.128143 4649.52002 213.163055 7468.02002 215.179214 34368.359375 217.158081 5471.709961 217.19516 3437.360107 225.163879 5921.120117 227.179138 8553.929688 229.158371 8692.780273 229.194916 7370.569824 237.16655 2558.629883 238.143311 13071.459961 239.179001 8507.910156 243.173538 4397.700195 243.210251 6992.02002 250.143585 4262.330078 252.158829 8036.740234 257.188202 5321.149902 264.160156 4880.609863 265.195648 3035.879883 266.17627 2733.600098 278.174622 5014.419922 280.189392 3175.100098 287.221619 23876.130859 292.191162 5206.600098 297.258698 4232.169922 304.189819 4020.600098 311.270416 3276.179932 318.205017 4120.22998 321.257904 31232.570312 332.222595 6017.089844 336.180634 3136.209961 339.268433 68871.898438 349.775238 2481.909912 396.290009 7067.77002 414.300171 254971.5625 414.344971 3075.52002 414.359253 2923.070068 643.926697 2828.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016272035 PEPMASS=567.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-7-24(33)31-16-26(36)37)20-5-6-21-28-22(11-13-30(20,21)3)29(2)12-10-19(14-18(29)15-23(28)32)39-27(38)9-8-25(34)35/h17-23,28,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23-,28+,29+,30-/m1/s1 INCHIAUX=YZOBPICQNGVZEU-PYPZDHKJSA-N PUBMED=GCDCA_BA.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272035 SCANS=735 55.055141 3031.610107 64.608459 2307.909912 65.433113 1849.540039 67.054863 6595.569824 69.070618 3795.590088 76.04007 52213.589844 79.054787 4027.439941 81.070549 21821.400391 83.085953 6388.459961 84.0812 2979.090088 85.065453 13416.240234 86.096916 3565.72998 91.054787 9010.679688 92.549248 16735.859375 92.555557 5155.629883 93.070473 19301.550781 95.086021 29025.130859 101.023804 26336.779297 105.070259 25040.949219 107.085876 40421.011719 109.101646 22518.589844 112.075607 3449.600098 117.069138 2363.530029 119.034233 10716.509766 119.085876 34115.730469 121.101517 35180.601562 123.083031 3203.899902 123.091949 21021.140625 123.116966 8465.889648 124.095398 2984.389893 125.096359 5439.589844 129.069794 2962.340088 129.10231 9975.629883 131.085922 14848.330078 133.101257 43133.988281 135.107239 3901.209961 135.116821 33802.53125 137.095932 6881.049805 138.090958 3234.02002 139.112579 2456.669922 143.08548 8440.620117 144.304993 2298.379883 145.101181 35627.820312 147.116776 49752.121094 149.096542 6221.069824 149.132446 37237.011719 151.111603 11333.200195 155.085373 2846.209961 156.065628 7523.02002 157.10141 10162.620117 158.081177 61320.898438 159.10466 4177.450195 159.116928 44505.410156 161.095978 4619.509766 161.132492 49186.671875 163.111526 23202.519531 163.148178 18253.869141 165.126755 3820.77002 165.695007 2205.0 169.101257 6984.060059 171.11705 11274.389648 172.097443 5000.089844 173.132599 19167.109375 175.112549 13200.740234 175.148148 58771.71875 177.127243 31043.359375 177.163223 4818.009766 178.6828 2288.76001 183.116913 6699.660156 184.097717 2617.100098 185.13237 20908.300781 187.112167 3876.040039 187.148117 22574.599609 189.127304 14021.169922 189.163666 33394.640625 191.143082 9311.080078 197.132446 7849.950195 198.112793 4193.459961 199.148148 18190.679688 201.133835 2435.879883 201.163773 109717.851562 203.143158 5175.0 203.179352 12250.839844 211.147812 22908.699219 212.128555 11035.179688 213.163452 23719.939453 215.144165 3499.179932 215.179245 69001.226562 215.199829 4041.560059 217.158264 7653.649902 217.195084 4553.339844 224.128296 4709.430176 225.163208 11998.759766 226.143738 6819.459961 227.179794 14533.019531 229.158768 16091.139648 229.194595 13040.900391 231.174133 9246.459961 238.142975 18854.429688 239.178848 17915.689453 240.157211 5253.879883 241.194626 7380.680176 243.174332 12168.389648 243.210434 10559.05957 250.143768 6993.399902 252.159378 22378.029297 254.203537 5637.080078 257.19043 13389.849609 257.22876 2697.159912 264.159729 8902.759766 265.195618 8582.530273 266.174805 9178.589844 278.17569 7157.859863 279.20929 4174.25 280.190033 3907.709961 292.190521 4715.859863 293.225677 2644.340088 295.242645 4073.409912 297.223114 2813.860107 297.257202 5277.959961 304.190369 7745.180176 306.206604 5385.970215 311.274353 4206.470215 318.20697 7256.839844 320.220886 5087.060059 321.257385 89276.546875 332.221497 15220.349609 339.268188 130084.90625 368.295319 3531.889893 396.288452 3753.199951 414.300171 690427.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016272037 PEPMASS=581.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H49NO8/c1-18(7-10-25(34)32-17-27(37)38)21-8-9-22-29-23(12-14-31(21,22)3)30(2)13-11-20(15-19(30)16-24(29)33)40-28(39)6-4-5-26(35)36/h18-24,29,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20-,21-,22+,23+,24-,29+,30+,31-/m1/s1 INCHIAUX=BRDQPOKNGUXORD-QTMIVJPMSA-N PUBMED=GCDCA_BA.mzML:scan:2873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272037 SCANS=736 54.563278 4935.910156 55.054981 15610.320312 61.783249 4858.5 64.252792 5275.640137 67.055031 29556.539062 68.300789 6332.97998 69.070427 7777.209961 76.040062 206367.1875 79.055031 29417.5 81.070587 103221.5 83.086388 34948.660156 85.065361 41631.410156 86.096916 6022.009766 87.040321 6395.129883 87.044662 75289.296875 91.054893 29729.900391 92.54718 15100.269531 92.553497 39477.929688 93.070473 86876.117188 95.086113 110707.84375 97.101303 8977.830078 103.573219 9050.509766 105.070267 97270.429688 107.085922 147979.8125 109.065224 7848.680176 109.101646 100797.59375 111.081039 11338.080078 112.075867 12413.910156 115.03936 205100.421875 117.070091 22108.369141 119.077873 10330.75 119.085876 148118.375 121.093224 9544.150391 121.101418 129865.429688 123.081017 14750.419922 123.091652 28859.970703 123.116867 37926.089844 125.09597 19927.160156 129.070053 16471.810547 129.102188 11894.990234 131.085754 72894.5625 133.049713 83675.492188 133.101288 188301.921875 135.116837 145394.765625 137.095627 32524.720703 138.090744 6472.169922 143.085281 40334.929688 145.101212 121537.359375 147.116837 201157.203125 149.0961 22613.259766 149.132614 150714.96875 151.111725 27148.060547 155.085159 10072.540039 156.065445 25004.960938 157.101517 52003.988281 158.081161 231659.78125 159.116776 174994.453125 161.096115 9540.839844 161.118774 8731.910156 161.132355 206529.109375 163.111694 79378.0 163.148026 69414.59375 165.127838 12171.05957 166.122543 13302.950195 169.101578 30037.5 171.116867 50595.128906 172.096649 18891.369141 173.096375 9909.780273 173.132263 84271.953125 175.112076 43893.039062 175.148026 208374.03125 177.127274 130568.5 177.163528 9709.950195 183.117172 35756.03125 184.097198 15014.299805 185.13237 87272.859375 186.112595 14414.830078 187.112152 10241.349609 187.148071 86113.523438 189.12709 43716.109375 189.163498 110697.757812 191.143753 30143.509766 197.131927 29691.679688 198.112732 18532.169922 199.148315 71554.851562 200.126083 7423.350098 201.163727 454467.3125 203.143005 37648.371094 203.163345 7598.02002 203.179352 54802.488281 205.159531 10291.469727 209.131989 8537.339844 210.112717 15078.80957 211.148087 84550.601562 212.127213 31371.820312 213.163666 70297.070312 215.145782 12469.94043 215.179382 275130.09375 215.196106 4381.700195 217.158539 31554.720703 217.195023 25071.929688 224.128448 15596.019531 225.163635 43034.851562 226.143967 39421.539062 227.178101 48797.03125 229.159042 60554.480469 229.194748 53001.0 231.175537 31411.880859 238.143417 87327.953125 239.178986 62351.828125 240.158585 13315.650391 241.194229 28800.439453 243.173782 42154.929688 243.210678 44285.328125 245.190125 12784.089844 250.143509 29872.240234 251.179626 15456.610352 252.159561 58452.320312 253.19458 13147.120117 254.202347 13972.889648 255.210175 14486.419922 257.189758 44755.328125 264.158813 29366.990234 265.195312 23099.800781 266.175354 28694.070312 278.174622 30056.609375 279.209198 11620.719727 280.18866 11941.719727 292.190399 36422.789062 293.228302 7939.299805 297.257141 30025.599609 304.190338 30326.490234 306.205383 28369.5 311.237732 13361.719727 311.272888 13838.570312 318.206085 19409.669922 320.221405 13047.330078 321.257477 283694.25 332.22226 46095.660156 339.268066 461836.5 396.290314 20251.570312 414.185974 15494.599609 414.300201 2359456.25 432.309479 8904.700195 546.339661 11750.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016272041 PEPMASS=676.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(23-27(38)24-32(37)41)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=UYOWHFQHKHYJHN-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272041 SCANS=737 51.179939 3343.570068 53.867661 3412.560059 54.88588 3450.379883 55.055111 16906.859375 57.153648 3781.590088 57.699299 4045.159912 58.666531 3698.639893 66.318459 3557.98999 67.055107 25874.119141 67.057907 4327.330078 69.070709 9412.009766 71.086342 5803.209961 76.040108 135211.984375 79.055031 23715.669922 79.075882 3746.570068 81.070618 67952.578125 83.049713 6048.359863 83.086357 26017.039062 85.065376 34802.601562 87.04467 42657.441406 89.421242 3878.969971 91.05484 30443.550781 92.552101 41134.199219 93.065117 6028.549805 93.070488 67937.820312 93.28022 4397.890137 95.080383 7548.299805 95.086113 101523.09375 97.065193 7711.5 97.101547 11930.530273 105.070396 85213.476562 107.085999 121839.40625 109.101677 81834.617188 111.080772 8134.089844 112.075722 7777.990234 114.055511 5088.259766 117.070183 23285.009766 119.077744 8525.790039 119.085876 120743.5625 121.06501 4188.540039 121.101532 113825.851562 123.080856 10552.400391 123.091759 12940.259766 123.116707 29321.859375 125.096123 22186.039062 129.070053 7707.509766 129.101654 4848.459961 131.085693 53977.558594 133.101364 128234.320312 135.080719 10230.929688 135.116943 95620.796875 137.09613 16892.410156 138.091187 7177.680176 141.069839 5409.779785 142.078186 5354.879883 143.085571 23948.529297 145.101227 113524.492188 147.080551 10530.910156 147.116867 150962.375 148.342941 4023.719971 149.096344 15578.589844 149.132599 92427.75 151.111816 21887.189453 152.330933 4383.850098 155.085403 12251.759766 156.065109 20110.960938 157.101059 32240.779297 158.081207 171141.84375 159.116959 125136.320312 161.095963 11536.969727 161.132446 138381.875 163.111786 66291.203125 163.148117 68755.921875 166.123688 4785.759766 169.100555 26031.509766 171.116425 33809.980469 172.096848 12895.669922 173.095245 4917.870117 173.132568 68801.453125 175.112366 32223.429688 175.148132 137262.40625 177.12764 68776.070312 177.163589 9422.580078 181.159149 12346.089844 183.116898 18149.460938 184.096527 8419.349609 185.132675 64116.738281 187.148071 57297.621094 189.127914 41266.699219 189.143555 4641.109863 189.146973 5486.359863 189.163879 72935.328125 191.143524 21458.400391 195.114899 5445.0 197.132507 27793.859375 198.112274 10539.219727 199.148148 48995.210938 200.128281 7246.169922 201.126511 5983.040039 201.13504 4399.22998 201.163834 346915.71875 203.142868 26528.359375 203.17923 37666.019531 205.159317 9557.530273 209.132233 6546.089844 210.112717 8489.839844 211.148102 61889.339844 212.128098 35947.339844 213.163696 53489.769531 215.145004 9257.25 215.179321 197508.25 217.15831 25476.359375 217.194733 10365.599609 224.128571 17784.470703 225.163864 21585.550781 226.144028 20892.470703 227.180649 34311.980469 229.158859 34724.0 229.19487 38515.890625 231.174576 16373.0 237.164459 7210.100098 238.143539 52064.140625 239.179764 30708.490234 240.159149 11299.339844 241.194885 18757.130859 242.563324 4473.839844 243.174561 23318.490234 243.211166 34321.589844 245.151428 3551.409912 245.174072 121903.679688 250.144501 14967.530273 251.179993 10218.5 252.159256 41827.640625 253.194656 8978.290039 254.203003 13215.870117 255.210754 8908.450195 257.19046 33122.148438 257.217255 5986.029785 264.159729 23442.449219 265.195496 15004.650391 266.175018 17489.359375 278.175262 19866.669922 279.21109 10175.589844 280.189789 6256.47998 283.206421 6006.419922 292.190979 18171.289062 294.207764 6516.040039 295.241302 15099.089844 297.258179 13611.30957 304.191559 37055.839844 306.205994 14359.610352 311.274933 5054.02002 318.205536 19163.429688 320.221405 7115.72998 321.257446 182791.671875 332.220551 32012.429688 337.253906 4704.680176 339.26828 320392.84375 356.821686 5472.589844 368.295807 6683.290039 372.253021 6115.459961 396.289917 35730.019531 414.300354 867805.1875 415.301605 5715.560059 605.447815 10093.759766 636.783569 4688.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016272042 PEPMASS=698.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(23-27(38)24-32(37)41)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=UYOWHFQHKHYJHN-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272042 SCANS=738 50.47649 22662.619141 50.47834 1886.930054 75.832108 1996.359985 77.606209 31809.710938 92.549606 3692.149902 92.554527 3714.22998 98.021843 25494.150391 100.036369 2555.719971 114.542809 2534.840088 123.091187 8008.939941 129.101959 6984.299805 207.065186 3444.209961 267.126892 3159.409912 267.156708 151184.84375 267.178619 1644.329956 278.882385 2267.530029 351.794983 2655.530029 358.870422 2584.639893 378.275543 8890.219727 379.260864 16622.599609 412.624939 2176.76001 425.218414 2356.300049 427.221344 2711.370117 436.282043 42960.941406 454.292542 399475.15625 455.295563 3137.090088 601.770264 2896.959961 623.426331 6233.540039 680.44696 4024.179932 698.459839 512945.40625 699.456787 5756.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016272043 PEPMASS=693.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(23-27(38)24-32(37)41)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=UYOWHFQHKHYJHN-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272043 SCANS=739 50.634171 10844.089844 55.018902 13604.919922 55.055241 67815.289062 55.31216 10744.44043 63.191872 10499.780273 67.055069 84279.59375 69.070557 46473.46875 76.040077 610217.1875 77.441048 11176.950195 78.19976 12746.509766 79.055061 111825.726562 80.013184 12409.620117 81.07058 320209.8125 83.049606 22228.269531 83.086189 128600.453125 85.06559 110278.046875 91.054863 130475.046875 92.553886 52420.589844 93.070511 292500.8125 94.584572 12215.889648 95.049629 19597.289062 95.086113 451651.59375 97.065247 34532.960938 97.101486 45359.53125 98.060692 15000.799805 103.573311 14134.05957 105.070358 327105.21875 107.085938 527594.25 109.065033 23342.140625 109.101593 340579.625 111.080856 58467.511719 112.075829 48304.28125 114.665413 14108.089844 117.069946 57056.410156 119.0858 539976.0625 121.064743 18355.199219 121.101418 569587.375 123.080719 57923.480469 123.117104 117307.429688 125.096367 73991.90625 129.069885 27331.380859 131.085632 232094.25 133.101318 605296.0625 135.080521 17856.189453 135.116867 524042.59375 137.096039 123625.140625 137.132202 21636.660156 138.091095 22896.099609 141.070053 22422.830078 143.085251 98683.132812 145.101273 442132.25 147.116882 722977.625 149.096497 97406.296875 149.132553 437458.0625 151.11174 99380.109375 152.107391 19363.710938 155.085571 56744.148438 156.065567 98957.523438 157.101196 157902.84375 158.081192 797602.125 158.094513 32154.75 159.103149 19689.640625 159.116821 539674.0 161.096344 59910.398438 161.132523 615357.625 163.111816 301332.71875 163.14801 336977.34375 165.127563 39228.378906 166.122757 39305.519531 169.10141 91041.8125 171.116562 132121.859375 172.097 77378.351562 172.657501 15143.019531 173.132523 357226.5625 175.111725 177551.421875 175.148117 658544.1875 177.127533 403557.59375 177.163803 63557.628906 181.158646 62079.109375 183.117157 91946.3125 184.096069 26052.439453 185.132507 350550.9375 186.112473 28992.150391 187.112259 30123.080078 187.148239 263173.28125 189.127747 147571.84375 189.163834 427361.90625 191.142868 140823.90625 194.116165 17289.509766 195.117706 22773.300781 197.132736 112570.203125 198.112823 55922.980469 199.148178 274807.375 200.128906 23625.0 201.128357 22989.050781 201.132568 22695.980469 201.163788 1699188.875 203.143631 127675.296875 203.179504 189939.375 205.159256 35568.300781 209.132294 25897.400391 210.111725 22178.009766 211.148102 300897.15625 212.127945 152618.4375 213.163742 224110.953125 214.142563 16550.550781 215.143784 73801.90625 215.179367 967809.0 217.159012 140672.046875 217.193924 68375.671875 223.148727 21313.359375 223.855835 17605.269531 224.127899 76654.59375 225.163696 154317.578125 226.143814 87328.867188 227.180527 163650.75 229.159103 210297.125 229.194901 184065.671875 231.174454 115234.75 234.148666 18352.429688 237.163742 29660.210938 238.143707 228925.171875 239.17894 179849.21875 240.159012 41469.769531 241.195053 88099.023438 243.173874 117015.601562 243.210571 158786.625 245.174362 607068.75 250.144348 87675.367188 251.179214 26625.119141 252.15976 210753.859375 253.194824 44105.859375 254.203445 49966.839844 255.210831 38073.898438 257.189758 149732.5625 264.159485 123669.328125 265.194672 56168.128906 266.174774 88963.390625 267.209473 17857.599609 278.175232 98863.0625 279.209076 35823.179688 280.189697 41317.210938 281.225189 20956.349609 283.205231 27143.300781 292.190094 91642.476562 294.205566 28958.660156 295.24118 49805.390625 297.258026 122616.523438 304.190887 159848.171875 306.206238 78353.4375 311.27301 43955.289062 318.205475 67380.539062 320.221588 28674.720703 321.257507 885413.1875 332.222076 154844.078125 339.268219 1556755.875 368.295135 25621.769531 396.290009 204260.84375 414.186554 30779.330078 414.300262 5776105.5 415.301483 32293.679688 679.321655 17515.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016272044 PEPMASS=642.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO8/c1-22(11-14-29(38)36-21-31(41)42)25-12-13-26-33-27(16-18-35(25,26)3)34(2)17-15-24(37)19-23(34)20-28(33)44-32(43)10-8-6-4-5-7-9-30(39)40/h22-28,33,37H,4-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,23+,24-,25-,26+,27+,28-,33+,34+,35-/m1/s1 INCHIAUX=DPEHRMZLXFCPEQ-AUBBQABUSA-N PUBMED=GCDCA_BA.mzML:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272044 SCANS=740 50.47459 4090.52002 50.47686 11475.610352 54.171131 1742.089966 57.120312 2137.01001 58.065891 4557.790039 63.499401 2295.050049 71.377541 21410.160156 81.070557 3867.51001 82.989433 2125.050049 84.081551 11551.219727 86.097107 22785.789062 92.548119 6661.950195 92.554703 7539.970215 95.086159 4883.109863 97.101646 2030.560059 98.02179 10255.240234 107.086243 3493.300049 109.10154 2627.909912 115.086823 3088.820068 121.101242 3513.139893 123.092003 34911.910156 124.095306 3609.679932 127.086884 9670.330078 129.102402 107268.796875 129.413315 2336.649902 130.106033 20209.179688 131.107834 2929.850098 145.100967 6369.939941 149.243683 2258.969971 155.058075 2895.129883 156.150391 3008.879883 167.081726 2679.370117 210.109787 3717.439941 211.09407 70039.179688 254.21376 2410.810059 268.229523 2445.02002 272.259186 2460.610107 338.314575 2463.370117 375.843597 4261.819824 378.278931 5629.839844 379.261383 9509.379883 436.282013 20771.859375 454.226532 5124.77002 454.292633 234064.03125 496.423798 2833.23999 497.733154 2442.719971 525.435913 5597.879883 526.437683 16928.460938 567.366333 3138.969971 570.496582 4994.529785 571.493713 21295.460938 594.991272 2576.290039 642.397583 406389.21875 642.537903 22952.929688 643.397888 3092.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016272045 PEPMASS=637.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO8/c1-22(11-14-29(38)36-21-31(41)42)25-12-13-26-33-27(16-18-35(25,26)3)34(2)17-15-24(37)19-23(34)20-28(33)44-32(43)10-8-6-4-5-7-9-30(39)40/h22-28,33,37H,4-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,23+,24-,25-,26+,27+,28-,33+,34+,35-/m1/s1 INCHIAUX=DPEHRMZLXFCPEQ-AUBBQABUSA-N PUBMED=GCDCA_BA.mzML:scan:2972 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272045 SCANS=741 55.055099 2509.320068 62.22543 1997.469971 62.38483 2283.27002 63.483608 2015.829956 67.054878 5485.109863 69.070686 2547.47998 70.039749 1891.040039 73.372467 2390.949951 76.040077 28480.310547 79.054802 5740.52002 80.168411 2147.199951 81.070686 12229.299805 83.08606 6423.379883 84.081383 4478.080078 85.065331 3977.870117 86.096733 5601.009766 91.054604 6292.879883 92.547363 4742.819824 92.55368 15696.400391 93.070503 16818.730469 95.08606 17050.669922 97.101646 7882.410156 105.070107 16518.839844 105.305229 2208.959961 107.085876 25638.599609 109.101822 19361.580078 111.080841 2123.26001 112.076012 2831.48999 114.092072 2790.850098 119.085953 26135.050781 121.101448 29469.369141 123.080307 2406.870117 123.08313 2882.25 123.091957 28758.919922 123.117218 4904.540039 124.095322 3517.110107 125.096703 13321.910156 128.107178 2509.149902 129.10228 8395.580078 131.085663 9727.370117 133.101166 29888.339844 135.116638 22620.349609 137.095764 7384.549805 143.085144 5463.27002 145.101181 24267.099609 147.116974 29397.269531 149.096542 2485.550049 149.132553 27264.300781 151.111603 5392.240234 152.107101 2531.830078 154.122589 2706.590088 154.139648 2199.709961 154.194046 2761.340088 155.085175 2801.97998 156.065521 3416.330078 157.10112 10366.30957 158.081161 39972.480469 159.116837 23581.949219 161.132523 31041.929688 163.111481 15651.269531 163.147919 11607.509766 169.101624 4886.080078 171.1026 3324.330078 171.116821 6826.470215 172.096573 4647.810059 173.132111 12225.360352 175.112183 8847.509766 175.148087 37290.640625 177.127457 20090.939453 177.164108 3204.860107 181.168167 2399.310059 183.117111 5330.919922 185.132675 16520.730469 187.148499 12768.219727 188.128021 8597.240234 189.112534 37378.980469 189.128525 6886.419922 189.163513 20150.160156 191.144272 5969.069824 197.132462 4697.899902 199.148499 13700.580078 201.145126 4264.299805 201.163818 83088.796875 203.143677 3941.919922 203.179657 5406.129883 209.132538 5744.089844 211.147949 13423.94043 212.12822 6611.450195 213.164322 12313.209961 215.145264 4242.180176 215.179382 42273.289062 215.199326 3164.540039 217.15889 6658.799805 217.194046 3120.050049 220.131317 2335.76001 223.150528 2185.580078 224.127823 3268.669922 225.163147 7316.609863 226.1436 6432.02002 227.179108 11156.269531 229.158844 10232.179688 229.194992 10613.75 231.174561 7019.700195 238.144211 16787.039062 239.178436 7916.459961 240.158157 2974.149902 241.19574 6245.279785 243.174576 6514.720215 243.210953 8101.299805 250.1436 4231.790039 252.158997 10807.610352 253.194 2523.0 254.202301 2616.280029 255.210098 3628.22998 257.189606 9052.139648 264.158783 3842.01001 266.1745 3733.669922 278.174133 5787.02002 292.190735 6456.330078 295.241638 3879.919922 297.259033 4788.919922 304.189972 4152.879883 306.205292 2774.439941 318.206909 4631.850098 319.24295 4653.189941 321.257629 47035.519531 332.221558 8542.459961 337.251312 8723.490234 339.207458 3006.189941 339.268005 82910.84375 354.27832 9204.410156 368.299316 4132.779785 380.665527 2743.149902 396.28949 11490.0 414.300232 374683.90625 637.39917 5233.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016272047 PEPMASS=690.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(42)24-28(39)25-33(38)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=SZANFYMTPQSGOQ-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272047 SCANS=742 55.055092 2870.179932 55.061169 2253.699951 67.054916 4455.580078 69.070511 2338.439941 76.040108 17502.910156 79.054611 3600.310059 81.070587 11705.549805 83.085922 3417.310059 85.065231 2992.409912 86.917702 2229.639893 90.055443 3548.389893 91.054657 5325.569824 91.996353 2116.98999 92.553993 4626.850098 93.070152 9060.669922 95.086182 13959.299805 105.070168 10343.580078 107.086014 18270.470703 109.101479 13069.070312 109.735626 2029.869995 117.16301 2586.209961 118.42218 2591.189941 119.085999 14043.0 121.101517 16274.549805 123.09182 25377.789062 123.116898 4980.430176 125.096153 3611.280029 131.085358 10162.25 133.101242 24492.039062 133.700058 2351.72998 135.11676 16005.709961 143.084641 3822.810059 145.101273 17735.380859 146.985397 2596.340088 147.116852 22512.960938 149.132706 14724.110352 155.08577 2857.310059 156.06517 3562.290039 158.081421 19076.119141 158.322556 2671.159912 159.116577 15256.099609 161.094788 2347.449951 161.132416 16212.040039 163.11142 10593.919922 163.147858 8930.820312 169.101059 3289.070068 171.117264 4483.350098 172.096497 3558.030029 173.132477 6818.339844 175.111374 4249.939941 175.147903 20769.410156 177.127777 8710.419922 177.163086 4268.870117 184.09433 2384.620117 185.132538 12052.30957 187.147781 8216.169922 189.126999 5222.0 189.163589 9084.839844 197.132355 4154.560059 199.147797 5217.720215 201.163895 44080.320312 203.17981 3572.449951 209.13324 2903.100098 211.147583 8933.330078 212.127945 3344.77002 213.163162 6674.740234 215.144348 3138.310059 215.179031 23822.070312 217.15918 2558.580078 217.194763 2695.129883 224.128067 3687.030029 225.163773 7148.350098 227.17984 5538.970215 229.158157 7852.680176 229.195145 4810.450195 238.143738 7032.459961 239.178787 4247.709961 243.174164 3153.929932 243.209686 2902.179932 252.159164 5170.859863 257.189606 2945.929932 259.190857 14938.799805 264.159821 4068.639893 266.174713 2657.290039 271.167938 2916.300049 278.174805 3398.959961 292.19223 3434.320068 297.257355 3729.159912 304.190674 4925.700195 321.257385 22390.810547 332.222351 3366.610107 339.268188 41165.699219 359.185089 3096.399902 363.221954 5615.509766 396.289917 4044.070068 414.244507 5245.379883 414.300385 108065.8125 428.313751 3866.159912 550.266541 2541.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016272048 PEPMASS=712.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(42)24-28(39)25-33(38)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=SZANFYMTPQSGOQ-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272048 SCANS=743 50.368439 1818.410034 52.41613 1709.349976 55.655109 2224.070068 71.537521 1783.290039 73.323837 1982.189941 79.163803 3786.280029 92.552742 10520.870117 97.890717 2054.909912 114.314537 2097.159912 119.672691 2342.320068 123.092003 3216.550049 129.102707 3548.870117 132.595612 2288.689941 193.056641 2528.409912 276.218903 2550.120117 281.171448 7839.910156 454.29184 27355.359375 468.307037 10070.919922 500.115662 2378.179932 503.192993 2568.26001 712.475769 40396.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016272049 PEPMASS=707.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(42)24-28(39)25-33(38)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=SZANFYMTPQSGOQ-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272049 SCANS=744 54.73196 2816.5 55.055141 8662.19043 58.643269 2465.540039 61.31144 3356.340088 66.761597 2535.22998 67.055077 26210.779297 69.070732 16220.280273 76.040092 137885.359375 76.044632 3555.550049 77.039383 2979.649902 79.054901 25112.839844 81.066132 4448.700195 81.07058 78582.226562 83.049561 5689.689941 83.086243 32963.910156 83.119133 2750.560059 85.065376 28315.230469 87.622726 3303.98999 91.054787 28579.130859 92.552872 6440.089844 93.07045 64925.839844 95.049873 3629.73999 95.08036 5048.830078 95.086113 93123.578125 95.092216 4890.569824 97.065437 6434.129883 97.101601 10676.070312 98.060432 3264.0 98.462669 2843.179932 103.573509 4859.120117 105.063187 4236.100098 105.070312 84645.601562 107.085953 115684.9375 107.093369 4077.959961 109.064903 6691.149902 109.094177 5628.680176 109.101532 82267.109375 110.060593 3924.679932 111.080643 12157.900391 111.117371 3796.669922 112.075981 10810.160156 114.055107 4679.060059 117.070129 13507.610352 118.847359 3085.530029 119.085777 121817.65625 121.064667 7042.75 121.101433 127215.179688 123.080513 12562.389648 123.091217 7525.129883 123.116997 31302.029297 125.096252 18830.410156 129.070053 5965.290039 131.085648 59913.371094 133.064819 2900.120117 133.101303 151597.734375 135.080704 5526.410156 135.116867 125645.359375 137.09584 24242.570312 137.132019 5901.100098 138.09108 3921.379883 138.208435 2945.100098 139.11142 6855.319824 141.069229 3789.51001 143.085648 31760.609375 145.101273 120032.476562 147.081238 4183.629883 147.116898 160567.921875 149.096176 26571.279297 149.132523 108263.671875 151.111771 27869.710938 152.107437 4441.25 155.085526 11625.799805 156.06575 20940.630859 157.101318 43522.121094 158.081207 177136.34375 159.116898 130510.601562 159.130569 4768.779785 161.096069 12423.759766 161.132523 148184.28125 163.111938 75221.117188 163.147919 45367.671875 165.127701 4564.240234 166.12291 10014.929688 169.101105 20614.960938 171.116837 29427.929688 172.096664 17813.410156 173.096466 5808.120117 173.132507 57556.570312 175.112198 35286.621094 175.148056 158527.640625 177.127365 93311.140625 177.163391 31516.140625 181.102325 3561.72998 183.116714 20668.740234 184.096863 6277.399902 185.132523 75521.0625 186.113129 6001.529785 187.111786 7210.859863 187.148254 77853.140625 189.127762 38509.359375 189.163773 95184.289062 191.143265 25807.929688 195.117874 5406.049805 195.174606 11137.240234 196.124649 4571.209961 197.132492 25117.050781 198.112457 11833.879883 199.148041 55459.03125 200.127838 7153.259766 201.126907 6393.0 201.132233 4821.77002 201.163818 345303.0625 203.143066 24961.779297 203.179459 36888.519531 205.159485 8879.320312 209.133118 4898.189941 210.113434 7748.560059 211.147934 72011.34375 212.127914 33525.191406 213.163864 64207.21875 215.143539 10337.530273 215.179428 219718.796875 217.15889 31922.990234 217.195206 11761.669922 219.173996 3056.540039 224.128036 17666.699219 225.163345 35322.949219 226.143372 16627.980469 227.179184 42453.480469 229.15892 50611.558594 229.194366 40395.199219 231.175079 21627.019531 236.128448 4579.970215 237.163162 7394.939941 238.143677 57037.210938 239.179291 42932.851562 240.159592 10171.879883 241.196793 20353.640625 243.174744 25030.099609 243.210526 41490.03125 245.190536 10575.650391 250.143326 18004.359375 251.179352 9342.530273 252.159561 44702.78125 253.195648 9552.509766 254.174896 3663.439941 254.202896 9690.240234 255.210648 7067.490234 257.189911 35797.898438 257.21759 3389.659912 257.227173 3521.0 259.190094 132192.515625 264.159546 30286.689453 265.195099 16707.25 266.175629 20257.619141 267.210388 5028.569824 271.205353 3975.340088 278.174652 21844.960938 279.21109 9688.660156 280.191193 10158.429688 281.223328 4949.819824 283.205597 6824.790039 292.18985 26165.769531 294.206512 8065.02002 295.241608 9143.419922 297.223999 6053.040039 297.257294 25037.480469 304.190826 28041.240234 306.207153 15240.080078 311.237305 7204.379883 311.273376 6978.120117 318.206055 18843.710938 320.221832 7501.870117 321.257446 184001.0625 321.295654 7392.529785 332.221008 28731.609375 334.242493 3718.340088 339.268127 358003.65625 339.310944 6276.529785 347.286957 3183.0 368.294647 7058.319824 396.290161 46556.480469 414.186768 6958.359863 414.300232 1247600.0 415.305847 4535.379883 428.315369 9381.269531 707.476257 10054.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016272050 PEPMASS=746.557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(46)28-32(43)29-37(42)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=UEAXFFRSQLKASF-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272050 SCANS=745 67.054817 3470.76001 76.040047 11640.459961 81.070457 7055.419922 86.095917 2379.070068 89.126717 2755.639893 91.055168 3027.590088 91.101463 2540.370117 92.551117 5700.779785 93.070229 5761.27002 95.08606 7295.810059 105.383209 2296.51001 107.08593 7751.669922 109.101791 3334.060059 119.085823 9768.259766 121.101341 6750.350098 131.085693 5530.279785 133.101196 10751.410156 135.117065 8357.709961 137.096313 2565.600098 145.101471 5238.259766 147.116776 9020.330078 149.132767 6727.689941 158.081223 10886.650391 159.116959 7379.870117 161.132416 6425.52002 163.112183 4817.060059 173.13208 3771.040039 175.111618 2711.590088 175.148178 9647.089844 187.14859 3400.610107 189.163696 3789.449951 199.149277 4455.220215 201.163803 25548.189453 211.14743 4939.5 213.163269 4269.839844 215.179214 13163.450195 238.144043 5304.52002 239.17926 5767.669922 243.174728 3148.850098 248.66423 2685.72998 257.189545 3517.409912 315.25351 3464.879883 321.257843 10674.879883 332.223358 2586.199951 339.267731 24561.990234 383.1763 2819.840088 414.299927 49676.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016272051 PEPMASS=768.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(46)28-32(43)29-37(42)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=UEAXFFRSQLKASF-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272051 SCANS=746 50.47681 6644.72998 57.073311 1833.76001 59.049931 5545.410156 60.365761 2384.389893 60.617119 2330.780029 85.392982 5427.930176 92.550789 5297.700195 98.021767 8085.97998 102.03212 2203.350098 106.309959 2470.659912 122.773193 2392.129883 123.091789 3270.629883 130.55278 2810.5 168.07634 2824.27002 334.16391 3220.139893 337.234314 26531.900391 337.309784 4494.609863 378.278107 3428.72998 379.261902 4067.629883 436.283752 8862.799805 454.293152 113479.90625 454.358063 4487.709961 690.520691 3276.459961 768.537842 102659.070312 768.677368 4334.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016272053 PEPMASS=763.584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(46)28-32(43)29-37(42)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=UEAXFFRSQLKASF-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272053 SCANS=747 55.055031 2628.310059 58.397121 2148.48999 67.844101 2438.080078 70.774193 2119.100098 73.595093 2381.01001 76.040154 25408.580078 79.054543 4308.910156 81.070419 15904.269531 83.085938 5214.319824 85.065331 4093.169922 91.054626 5076.22998 92.55204 19166.039062 93.070503 13689.849609 95.086128 22038.380859 105.070358 14215.259766 107.0858 22574.160156 109.101883 15084.55957 117.069817 2986.149902 119.085617 21065.380859 121.101311 19420.980469 123.081017 2615.919922 123.091309 5726.529785 123.116768 5059.450195 125.096092 5541.470215 127.483566 3062.310059 131.085098 8303.650391 133.101089 27551.240234 135.079697 3045.110107 135.116684 21405.919922 137.096359 4002.26001 143.085663 3575.040039 145.101227 17013.630859 147.116898 28007.609375 149.095535 3205.669922 149.132401 19674.789062 157.100922 8835.120117 158.070938 3073.199951 158.081421 35437.699219 159.11644 20822.460938 161.132278 27000.580078 163.110977 13294.910156 163.14772 12108.660156 164.281708 2720.159912 164.422409 2921.100098 169.100616 4133.100098 171.116669 4589.330078 173.132202 9356.110352 175.111435 7775.060059 175.147888 30702.859375 177.127457 16847.410156 183.11618 4948.5 183.694 2871.580078 185.132919 12111.330078 187.148087 9283.730469 189.127533 7333.620117 189.163223 10511.129883 191.143127 4962.680176 197.131577 7462.589844 199.148071 11847.429688 200.863113 2692.659912 201.163879 62433.890625 203.142502 4058.48999 203.178711 5722.620117 211.14946 12791.219727 212.127777 6359.27002 213.163467 9291.219727 215.179398 39047.03125 217.15834 7379.589844 225.163269 7474.189941 226.142899 4319.680176 227.178299 7512.779785 229.158661 10061.019531 229.194946 8354.650391 231.174347 6113.899902 238.143631 12120.129883 239.179611 6877.080078 243.174149 7413.97998 243.210968 4495.660156 250.144073 6252.810059 252.158951 6763.779785 257.189392 5922.330078 264.159668 3594.919922 265.193787 2919.780029 278.174103 3620.219971 292.190247 6139.810059 297.255707 4437.120117 304.187866 5340.339844 308.222321 3568.879883 315.253845 17382.339844 321.257172 36565.308594 332.223328 5754.160156 339.267975 66394.601562 396.290344 6300.450195 414.300201 238811.296875 415.301636 3929.120117 621.754395 2885.639893 680.387939 2766.689941 718.712524 3666.850098 770.102234 2955.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016272054 PEPMASS=581.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H49NO8/c1-18(7-10-25(34)32-17-27(37)38)21-8-9-22-29-23(12-14-31(21,22)3)30(2)13-11-20(33)15-19(30)16-24(29)40-28(39)6-4-5-26(35)36/h18-24,29,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20-,21-,22+,23+,24-,29+,30+,31-/m1/s1 INCHIAUX=DAHGPXPDNZYWIP-QTMIVJPMSA-N PUBMED=GCDCA_BA.mzML:scan:2873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272054 SCANS=748 54.563278 4935.910156 55.054981 15610.320312 61.783249 4858.5 64.252792 5275.640137 67.055031 29556.539062 68.300789 6332.97998 69.070427 7777.209961 76.040062 206367.1875 79.055031 29417.5 81.070587 103221.5 83.086388 34948.660156 85.065361 41631.410156 86.096916 6022.009766 87.040321 6395.129883 87.044662 75289.296875 91.054893 29729.900391 92.54718 15100.269531 92.553497 39477.929688 93.070473 86876.117188 95.086113 110707.84375 97.101303 8977.830078 103.573219 9050.509766 105.070267 97270.429688 107.085922 147979.8125 109.065224 7848.680176 109.101646 100797.59375 111.081039 11338.080078 112.075867 12413.910156 115.03936 205100.421875 117.070091 22108.369141 119.077873 10330.75 119.085876 148118.375 121.093224 9544.150391 121.101418 129865.429688 123.081017 14750.419922 123.091652 28859.970703 123.116867 37926.089844 125.09597 19927.160156 129.070053 16471.810547 129.102188 11894.990234 131.085754 72894.5625 133.049713 83675.492188 133.101288 188301.921875 135.116837 145394.765625 137.095627 32524.720703 138.090744 6472.169922 143.085281 40334.929688 145.101212 121537.359375 147.116837 201157.203125 149.0961 22613.259766 149.132614 150714.96875 151.111725 27148.060547 155.085159 10072.540039 156.065445 25004.960938 157.101517 52003.988281 158.081161 231659.78125 159.116776 174994.453125 161.096115 9540.839844 161.118774 8731.910156 161.132355 206529.109375 163.111694 79378.0 163.148026 69414.59375 165.127838 12171.05957 166.122543 13302.950195 169.101578 30037.5 171.116867 50595.128906 172.096649 18891.369141 173.096375 9909.780273 173.132263 84271.953125 175.112076 43893.039062 175.148026 208374.03125 177.127274 130568.5 177.163528 9709.950195 183.117172 35756.03125 184.097198 15014.299805 185.13237 87272.859375 186.112595 14414.830078 187.112152 10241.349609 187.148071 86113.523438 189.12709 43716.109375 189.163498 110697.757812 191.143753 30143.509766 197.131927 29691.679688 198.112732 18532.169922 199.148315 71554.851562 200.126083 7423.350098 201.163727 454467.3125 203.143005 37648.371094 203.163345 7598.02002 203.179352 54802.488281 205.159531 10291.469727 209.131989 8537.339844 210.112717 15078.80957 211.148087 84550.601562 212.127213 31371.820312 213.163666 70297.070312 215.145782 12469.94043 215.179382 275130.09375 215.196106 4381.700195 217.158539 31554.720703 217.195023 25071.929688 224.128448 15596.019531 225.163635 43034.851562 226.143967 39421.539062 227.178101 48797.03125 229.159042 60554.480469 229.194748 53001.0 231.175537 31411.880859 238.143417 87327.953125 239.178986 62351.828125 240.158585 13315.650391 241.194229 28800.439453 243.173782 42154.929688 243.210678 44285.328125 245.190125 12784.089844 250.143509 29872.240234 251.179626 15456.610352 252.159561 58452.320312 253.19458 13147.120117 254.202347 13972.889648 255.210175 14486.419922 257.189758 44755.328125 264.158813 29366.990234 265.195312 23099.800781 266.175354 28694.070312 278.174622 30056.609375 279.209198 11620.719727 280.18866 11941.719727 292.190399 36422.789062 293.228302 7939.299805 297.257141 30025.599609 304.190338 30326.490234 306.205383 28369.5 311.237732 13361.719727 311.272888 13838.570312 318.206085 19409.669922 320.221405 13047.330078 321.257477 283694.25 332.22226 46095.660156 339.268066 461836.5 396.290314 20251.570312 414.185974 15494.599609 414.300201 2359456.25 432.309479 8904.700195 546.339661 11750.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016272055 PEPMASS=567.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-7-24(33)31-16-26(36)37)20-5-6-21-28-22(11-13-30(20,21)3)29(2)12-10-19(32)14-18(29)15-23(28)39-27(38)9-8-25(34)35/h17-23,28,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23-,28+,29+,30-/m1/s1 INCHIAUX=FZBQPUWSXCYLJN-PYPZDHKJSA-N PUBMED=GCDCA_BA.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272055 SCANS=749 55.055141 3031.610107 64.608459 2307.909912 65.433113 1849.540039 67.054863 6595.569824 69.070618 3795.590088 76.04007 52213.589844 79.054787 4027.439941 81.070549 21821.400391 83.085953 6388.459961 84.0812 2979.090088 85.065453 13416.240234 86.096916 3565.72998 91.054787 9010.679688 92.549248 16735.859375 92.555557 5155.629883 93.070473 19301.550781 95.086021 29025.130859 101.023804 26336.779297 105.070259 25040.949219 107.085876 40421.011719 109.101646 22518.589844 112.075607 3449.600098 117.069138 2363.530029 119.034233 10716.509766 119.085876 34115.730469 121.101517 35180.601562 123.083031 3203.899902 123.091949 21021.140625 123.116966 8465.889648 124.095398 2984.389893 125.096359 5439.589844 129.069794 2962.340088 129.10231 9975.629883 131.085922 14848.330078 133.101257 43133.988281 135.107239 3901.209961 135.116821 33802.53125 137.095932 6881.049805 138.090958 3234.02002 139.112579 2456.669922 143.08548 8440.620117 144.304993 2298.379883 145.101181 35627.820312 147.116776 49752.121094 149.096542 6221.069824 149.132446 37237.011719 151.111603 11333.200195 155.085373 2846.209961 156.065628 7523.02002 157.10141 10162.620117 158.081177 61320.898438 159.10466 4177.450195 159.116928 44505.410156 161.095978 4619.509766 161.132492 49186.671875 163.111526 23202.519531 163.148178 18253.869141 165.126755 3820.77002 165.695007 2205.0 169.101257 6984.060059 171.11705 11274.389648 172.097443 5000.089844 173.132599 19167.109375 175.112549 13200.740234 175.148148 58771.71875 177.127243 31043.359375 177.163223 4818.009766 178.6828 2288.76001 183.116913 6699.660156 184.097717 2617.100098 185.13237 20908.300781 187.112167 3876.040039 187.148117 22574.599609 189.127304 14021.169922 189.163666 33394.640625 191.143082 9311.080078 197.132446 7849.950195 198.112793 4193.459961 199.148148 18190.679688 201.133835 2435.879883 201.163773 109717.851562 203.143158 5175.0 203.179352 12250.839844 211.147812 22908.699219 212.128555 11035.179688 213.163452 23719.939453 215.144165 3499.179932 215.179245 69001.226562 215.199829 4041.560059 217.158264 7653.649902 217.195084 4553.339844 224.128296 4709.430176 225.163208 11998.759766 226.143738 6819.459961 227.179794 14533.019531 229.158768 16091.139648 229.194595 13040.900391 231.174133 9246.459961 238.142975 18854.429688 239.178848 17915.689453 240.157211 5253.879883 241.194626 7380.680176 243.174332 12168.389648 243.210434 10559.05957 250.143768 6993.399902 252.159378 22378.029297 254.203537 5637.080078 257.19043 13389.849609 257.22876 2697.159912 264.159729 8902.759766 265.195618 8582.530273 266.174805 9178.589844 278.17569 7157.859863 279.20929 4174.25 280.190033 3907.709961 292.190521 4715.859863 293.225677 2644.340088 295.242645 4073.409912 297.223114 2813.860107 297.257202 5277.959961 304.190369 7745.180176 306.206604 5385.970215 311.274353 4206.470215 318.20697 7256.839844 320.220886 5087.060059 321.257385 89276.546875 332.221497 15220.349609 339.268188 130084.90625 368.295319 3531.889893 396.288452 3753.199951 414.300171 690427.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016272056 PEPMASS=614.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H53NO8/c1-20(9-12-27(36)34-19-29(39)40)23-10-11-24-31-25(14-16-33(23,24)3)32(2)15-13-22(35)17-21(32)18-26(31)42-30(41)8-6-4-5-7-28(37)38/h20-26,31,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22-,23-,24+,25+,26-,31+,32+,33-/m1/s1 INCHIAUX=FGFYGNZGTHKSCH-IBCXYPIVSA-N PUBMED=GCDCA_BA.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272056 SCANS=750 50.47662 25813.140625 51.74865 3015.570068 58.065571 4393.859863 63.248089 3702.48999 68.262589 51671.910156 71.256683 3250.310059 79.66481 3015.75 80.55674 3430.080078 84.081192 8615.080078 86.096603 15111.919922 89.026428 3273.639893 90.515038 3312.419922 91.7742 2946.530029 92.549019 18097.349609 92.555298 10588.379883 95.085861 5318.370117 98.021759 26770.140625 114.186119 3148.949951 115.086327 6647.140137 121.100937 3393.669922 123.091843 44517.578125 124.095619 5641.660156 129.102448 55977.078125 130.105377 5974.290039 156.135468 3465.889893 183.062836 129741.367188 183.079407 5568.700195 284.221375 4467.0 378.277008 12942.570312 379.260498 16465.25 390.984009 4541.569824 412.28244 4434.379883 436.282013 49234.46875 454.292542 476017.96875 490.580505 3678.649902 497.402496 6831.709961 498.406128 18090.660156 539.335571 9158.639648 542.936401 7447.959961 543.463806 28795.25 555.919983 4509.209961 596.355347 6961.22998 614.366028 871963.9375 615.366577 4554.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016272057 PEPMASS=609.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H53NO8/c1-20(9-12-27(36)34-19-29(39)40)23-10-11-24-31-25(14-16-33(23,24)3)32(2)15-13-22(35)17-21(32)18-26(31)42-30(41)8-6-4-5-7-28(37)38/h20-26,31,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22-,23-,24+,25+,26-,31+,32+,33-/m1/s1 INCHIAUX=FGFYGNZGTHKSCH-IBCXYPIVSA-N PUBMED=GCDCA_BA.mzML:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272057 SCANS=751 55.055141 4438.47998 62.982449 3651.689941 65.586327 3025.360107 67.054779 4858.02002 69.070518 10044.209961 72.472183 2264.76001 76.036209 3524.25 76.040108 58305.359375 79.054802 12835.870117 81.066833 2782.709961 81.07061 32436.460938 83.086121 6179.799805 84.081146 4837.870117 85.065376 10508.679688 86.097038 6745.040039 87.415627 2656.969971 91.054749 11392.799805 91.227753 2662.629883 92.551559 5344.140137 93.070518 28900.509766 95.086128 39174.019531 97.06498 5697.5 99.158493 2649.810059 105.07029 35295.558594 107.085922 44465.679688 109.101692 31003.330078 111.080772 3520.040039 112.076309 3154.179932 114.091537 3383.550049 117.070068 8528.080078 119.085777 46190.648438 119.288857 2939.27002 121.101501 45504.070312 123.083351 4874.859863 123.091873 36664.421875 123.116814 9996.339844 124.095528 3326.25 125.09626 7011.140137 129.069916 4328.77002 129.10228 16507.910156 130.105774 2840.219971 131.085892 21973.099609 133.101151 59160.929688 135.116776 51891.878906 137.096222 13110.419922 138.091309 3156.219971 141.069397 3023.899902 142.08638 4344.990234 143.070297 43220.210938 143.085754 9994.450195 145.101227 44985.578125 145.112137 5028.25 147.116867 66609.90625 149.096069 7111.470215 149.132523 42927.199219 151.111984 8361.049805 152.106476 3791.909912 155.084702 5591.060059 156.065292 7804.370117 156.149933 2852.379883 157.101654 14824.400391 158.081177 74264.546875 159.116882 51509.429688 160.097168 5900.810059 161.080826 76808.3125 161.094482 4653.649902 161.132446 60117.890625 161.145233 6037.700195 163.111664 27215.460938 163.147949 16002.25 166.12326 3094.340088 169.101532 10871.370117 171.117081 13565.790039 172.096527 5604.02002 173.132568 25959.189453 175.112488 15800.94043 175.147964 64945.308594 176.091827 3220.209961 177.127533 41360.109375 177.165283 3709.959961 183.116974 10761.660156 184.097824 4191.52002 185.132492 30494.929688 187.148544 27585.759766 189.127289 16318.330078 189.163696 42018.070312 191.142853 9490.549805 197.132538 9502.19043 198.112396 4165.589844 199.148117 24487.949219 201.163834 179937.84375 203.143127 9900.179688 203.179199 15639.070312 209.133545 4861.549805 210.112976 3869.810059 211.148315 24985.419922 212.128021 12668.849609 213.16333 27532.169922 215.145554 3702.679932 215.179245 100465.320312 217.158417 9193.679688 217.194733 7730.97998 224.128082 8918.179688 225.163727 13066.280273 226.1436 10686.179688 227.179749 22156.769531 229.158554 17464.830078 229.19426 16254.459961 231.174866 6468.990234 238.143539 29453.070312 239.179138 20666.359375 240.161469 3920.959961 241.195068 9803.769531 243.175003 14517.620117 243.210831 16162.669922 250.143311 9108.129883 251.177567 4626.379883 252.159668 21594.189453 253.195862 3874.850098 254.201782 4816.640137 257.190582 16667.339844 264.159271 13610.730469 265.195068 6814.069824 266.175903 12855.519531 278.174469 12133.709961 292.191589 14524.719727 295.241577 4731.379883 297.257965 7955.970215 304.18869 13122.75 306.206207 8013.029785 311.238495 3848.02002 311.27301 4289.609863 318.20639 8400.160156 321.257385 91379.0625 323.121948 21813.660156 332.221252 12479.030273 337.254425 3337.560059 339.268005 166877.546875 392.461578 3081.050049 396.28894 16133.599609 414.300201 813291.5625 574.371826 6626.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016272059 PEPMASS=754.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Heptadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO8/c1-30(19-22-37(46)44-29-39(49)50)33-20-21-34-41-35(24-26-43(33,34)3)42(2)25-23-32(27-31(42)28-36(41)45)52-40(51)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-38(47)48/h30-36,41,45H,4-29H2,1-3H3,(H,44,46)(H,47,48)(H,49,50)/t30-,31+,32-,33-,34+,35+,36-,41+,42+,43-/m1/s1 INCHIAUX=HCLZKJKPEYQGQW-LOWWHGSGSA-N PUBMED=GCDCA_BA.mzML:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272059 SCANS=752 50.476849 2164.01001 57.184441 1901.920044 83.835274 2251.899902 92.553192 4182.310059 94.292038 1988.430054 98.021584 3717.75 110.005112 2341.469971 117.305473 2622.830078 121.889587 2403.5 124.164177 2378.360107 134.28862 2367.179932 258.373474 2486.540039 265.89267 2355.23999 298.118439 2324.26001 309.278168 12669.290039 312.359833 2508.419922 323.220215 11225.049805 360.557709 2368.669922 436.281677 5305.379883 454.293457 39520.28125 476.36615 3739.98999 514.811279 2455.830078 627.087891 2912.149902 754.398621 3169.48999 754.523621 45895.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016272062 PEPMASS=749.569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Heptadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO8/c1-30(19-22-37(46)44-29-39(49)50)33-20-21-34-41-35(24-26-43(33,34)3)42(2)25-23-32(27-31(42)28-36(41)45)52-40(51)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-38(47)48/h30-36,41,45H,4-29H2,1-3H3,(H,44,46)(H,47,48)(H,49,50)/t30-,31+,32-,33-,34+,35+,36-,41+,42+,43-/m1/s1 INCHIAUX=HCLZKJKPEYQGQW-LOWWHGSGSA-N PUBMED=GCDCA_BA.mzML:scan:3131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272062 SCANS=753 50.801781 1820.319946 50.830528 2135.22998 55.055191 3276.719971 59.688709 1957.390015 59.854309 1936.22998 64.310333 2258.22998 67.054993 4139.410156 67.272652 2701.100098 76.040192 29181.339844 79.054764 4995.5 79.89727 2273.820068 81.070587 17519.800781 83.08596 7818.27002 85.065376 4911.75 91.05481 4456.259766 92.54937 11248.030273 92.555656 4068.810059 93.070503 14726.69043 95.086143 20695.369141 97.10154 2430.77002 105.070427 16350.30957 107.085968 23894.679688 109.10183 16120.320312 112.076263 3588.570068 117.069847 2731.469971 119.085854 25699.300781 121.10128 22514.820312 123.091507 3415.370117 123.116783 4505.549805 125.095993 3684.659912 131.085663 10338.209961 133.101288 28312.900391 135.116898 23313.210938 137.09668 2812.830078 143.085724 6485.899902 145.101395 21979.730469 147.117188 34992.808594 149.096725 2777.52002 149.132492 30031.390625 151.112411 4926.299805 156.065689 4791.77002 157.101059 9067.219727 158.081146 39102.761719 159.116653 27170.759766 161.132446 32077.359375 163.111786 19577.380859 163.148346 11324.469727 169.101288 3203.360107 171.116669 7175.459961 173.132233 13955.830078 175.112061 12138.389648 175.148026 37420.191406 177.127594 17033.310547 183.116684 4617.140137 185.132919 17233.839844 187.148224 10441.410156 189.127365 6735.060059 189.163818 23294.880859 191.143082 7441.560059 197.132538 4836.450195 198.111679 2905.610107 199.148224 11614.929688 200.128372 3337.26001 201.163956 79456.109375 203.143433 5683.060059 203.179871 9955.790039 211.14798 12337.509766 212.127884 8289.620117 213.163101 13258.889648 215.145004 4891.160156 215.17923 53335.460938 217.158157 8690.0 217.19664 2977.959961 221.936203 2532.080078 224.12851 7014.77002 225.165222 6412.140137 226.143723 3756.02002 227.179001 7378.069824 229.158936 12532.44043 229.195404 10639.860352 231.173447 3032.280029 238.143738 13020.709961 239.179855 8982.040039 241.193619 4268.620117 243.174515 9863.780273 243.211288 9058.299805 250.144897 4179.27002 252.159225 10052.599609 257.190735 7847.180176 264.159546 7119.870117 265.195038 6309.399902 266.176331 5457.209961 278.174194 6885.569824 292.190094 4723.410156 293.227417 3828.709961 295.24234 3535.280029 297.258026 4357.930176 301.236511 25712.970703 304.189819 8080.120117 311.272644 3884.080078 318.206665 5901.620117 321.257996 53489.75 332.221863 6641.120117 339.268036 92561.8125 396.290771 9719.759766 414.300201 337815.90625 484.414337 3045.280029 544.808655 3380.76001 713.838318 2878.25 END IONS BEGIN IONS TITLE=CCMSLIB00016272065 PEPMASS=774.589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Eicosanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO8/c1-33(22-25-40(49)47-32-42(52)53)36-23-24-37-44-38(27-29-46(36,37)3)45(2)28-26-35(48)30-34(45)31-39(44)55-43(54)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-41(50)51/h33-39,44,48H,4-32H2,1-3H3,(H,47,49)(H,50,51)(H,52,53)/t33-,34+,35-,36-,37+,38+,39-,44+,45+,46-/m1/s1 INCHIAUX=VGDQNZBHZXMLMU-HTIGRDNVSA-N PUBMED=GCDCA_BA.mzML:scan:3239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272065 SCANS=754 51.494949 1803.430054 53.50016 2093.129883 55.236271 1994.75 56.45327 2039.469971 62.292171 1875.839966 76.039841 3731.330078 92.55014 3334.389893 95.085953 4107.220215 95.379204 2282.429932 95.766068 2439.98999 98.618088 2377.5 107.085663 3930.639893 109.101662 3358.870117 119.086037 4126.100098 123.091766 5902.740234 133.100845 5253.160156 135.116287 3737.110107 145.101547 3560.22998 149.132385 4538.5 158.080612 3883.590088 159.116501 3074.080078 161.132278 5238.350098 189.162247 3160.310059 201.163452 10262.019531 211.147354 2668.699951 214.715714 2928.350098 215.179321 5123.430176 225.165268 2255.139893 321.256592 6472.359863 339.26709 9907.219727 414.298187 24007.019531 548.897766 2522.51001 634.658081 3064.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016272068 PEPMASS=796.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Eicosanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO8/c1-33(22-25-40(49)47-32-42(52)53)36-23-24-37-44-38(27-29-46(36,37)3)45(2)28-26-35(48)30-34(45)31-39(44)55-43(54)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-41(50)51/h33-39,44,48H,4-32H2,1-3H3,(H,47,49)(H,50,51)(H,52,53)/t33-,34+,35-,36-,37+,38+,39-,44+,45+,46-/m1/s1 INCHIAUX=VGDQNZBHZXMLMU-HTIGRDNVSA-N PUBMED=GCDCA_BA.mzML:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272068 SCANS=755 50.476711 5280.830078 53.635109 2163.679932 55.447811 2220.98999 59.049789 2309.620117 64.59771 2787.050049 73.340187 2393.100098 76.767647 2425.110107 78.495552 2574.879883 82.185799 2395.26001 86.786591 2728.919922 87.723557 2287.149902 88.50753 3759.840088 92.550613 7057.959961 98.021629 5761.689941 147.849655 3190.949951 156.014191 2468.399902 173.57193 2504.070068 212.075867 2651.889893 293.706024 3224.189941 361.487976 2490.149902 365.266235 19543.359375 378.280914 3378.75 410.090485 2669.570068 436.280914 11292.929688 454.292664 86883.40625 524.007935 2539.850098 539.317444 2379.649902 569.39563 2776.459961 712.952087 3266.76001 796.56897 74910.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016272071 PEPMASS=791.615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Eicosanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO8/c1-33(22-25-40(49)47-32-42(52)53)36-23-24-37-44-38(27-29-46(36,37)3)45(2)28-26-35(48)30-34(45)31-39(44)55-43(54)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-41(50)51/h33-39,44,48H,4-32H2,1-3H3,(H,47,49)(H,50,51)(H,52,53)/t33-,34+,35-,36-,37+,38+,39-,44+,45+,46-/m1/s1 INCHIAUX=VGDQNZBHZXMLMU-HTIGRDNVSA-N PUBMED=GCDCA_BA.mzML:scan:3231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272071 SCANS=756 60.474751 2336.620117 63.55743 2016.709961 63.64703 2615.780029 69.380051 2028.01001 69.701279 2062.72998 70.593269 2302.879883 76.040077 23160.050781 81.070473 13002.860352 85.065323 2625.169922 92.551353 24746.630859 93.070297 11107.459961 95.086029 19510.189453 95.932533 2339.709961 97.101807 2893.080078 101.567459 2783.48999 105.07003 11033.849609 107.085907 14431.870117 109.101753 17846.839844 116.515388 2239.719971 117.070007 2578.25 119.085876 22359.240234 121.101227 20544.650391 123.117371 3575.449951 128.330032 2258.090088 131.085724 9049.870117 133.101349 24379.140625 135.11676 18189.289062 137.096176 4319.790039 143.085434 3116.350098 145.101288 17602.240234 147.116531 24733.859375 149.096481 4480.419922 149.132629 19571.710938 151.110306 2911.310059 157.101242 7818.819824 158.081192 24639.880859 159.11673 24416.330078 161.132538 24551.0 163.111679 8080.319824 163.148056 8360.389648 169.101639 3429.080078 171.115982 4002.379883 173.132202 6577.02002 175.111313 4303.560059 175.14772 20812.410156 177.127319 15108.080078 183.117126 4204.370117 185.132324 8690.19043 187.148453 9322.129883 189.12764 6050.060059 189.163986 10419.360352 191.143524 3975.899902 199.14827 10952.839844 201.163757 51287.378906 203.14241 3680.550049 203.179565 3698.790039 211.148209 9946.05957 212.128265 3799.530029 213.163696 9159.740234 215.179581 32840.609375 217.158005 4271.47998 224.128006 3194.360107 225.163651 9042.900391 226.142532 4753.560059 227.179703 4518.220215 229.157547 8085.819824 229.195419 6362.419922 231.173553 4084.969971 238.143723 8897.929688 239.179749 6526.779785 241.194199 2719.540039 243.17395 4939.919922 243.211136 6066.669922 250.144455 3618.870117 252.158691 6543.77002 253.194397 4401.759766 255.206665 3438.620117 257.189606 4915.959961 261.449432 2619.590088 264.159607 5338.930176 278.175018 4901.850098 292.190399 3034.929932 292.729126 2870.560059 297.257538 5213.220215 304.190674 3979.679932 306.205811 4830.930176 318.20282 3128.919922 321.257233 32762.890625 332.223022 5213.700195 336.501434 2803.219971 339.267944 51832.160156 343.285095 12104.150391 349.113495 2648.26001 388.045197 3070.22998 396.288269 6622.149902 414.300049 179226.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016272075 PEPMASS=754.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Heptadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO8/c1-30(19-22-37(46)44-29-39(49)50)33-20-21-34-41-35(24-26-43(33,34)3)42(2)25-23-32(45)27-31(42)28-36(41)52-40(51)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-38(47)48/h30-36,41,45H,4-29H2,1-3H3,(H,44,46)(H,47,48)(H,49,50)/t30-,31+,32-,33-,34+,35+,36-,41+,42+,43-/m1/s1 INCHIAUX=GYJQWWFMZOEJIQ-LOWWHGSGSA-N PUBMED=GCDCA_BA.mzML:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272075 SCANS=757 50.476849 2164.01001 57.184441 1901.920044 83.835274 2251.899902 92.553192 4182.310059 94.292038 1988.430054 98.021584 3717.75 110.005112 2341.469971 117.305473 2622.830078 121.889587 2403.5 124.164177 2378.360107 134.28862 2367.179932 258.373474 2486.540039 265.89267 2355.23999 298.118439 2324.26001 309.278168 12669.290039 312.359833 2508.419922 323.220215 11225.049805 360.557709 2368.669922 436.281677 5305.379883 454.293457 39520.28125 476.36615 3739.98999 514.811279 2455.830078 627.087891 2912.149902 754.398621 3169.48999 754.523621 45895.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016272077 PEPMASS=749.569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Heptadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO8/c1-30(19-22-37(46)44-29-39(49)50)33-20-21-34-41-35(24-26-43(33,34)3)42(2)25-23-32(45)27-31(42)28-36(41)52-40(51)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-38(47)48/h30-36,41,45H,4-29H2,1-3H3,(H,44,46)(H,47,48)(H,49,50)/t30-,31+,32-,33-,34+,35+,36-,41+,42+,43-/m1/s1 INCHIAUX=GYJQWWFMZOEJIQ-LOWWHGSGSA-N PUBMED=GCDCA_BA.mzML:scan:3131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272077 SCANS=758 50.801781 1820.319946 50.830528 2135.22998 55.055191 3276.719971 59.688709 1957.390015 59.854309 1936.22998 64.310333 2258.22998 67.054993 4139.410156 67.272652 2701.100098 76.040192 29181.339844 79.054764 4995.5 79.89727 2273.820068 81.070587 17519.800781 83.08596 7818.27002 85.065376 4911.75 91.05481 4456.259766 92.54937 11248.030273 92.555656 4068.810059 93.070503 14726.69043 95.086143 20695.369141 97.10154 2430.77002 105.070427 16350.30957 107.085968 23894.679688 109.10183 16120.320312 112.076263 3588.570068 117.069847 2731.469971 119.085854 25699.300781 121.10128 22514.820312 123.091507 3415.370117 123.116783 4505.549805 125.095993 3684.659912 131.085663 10338.209961 133.101288 28312.900391 135.116898 23313.210938 137.09668 2812.830078 143.085724 6485.899902 145.101395 21979.730469 147.117188 34992.808594 149.096725 2777.52002 149.132492 30031.390625 151.112411 4926.299805 156.065689 4791.77002 157.101059 9067.219727 158.081146 39102.761719 159.116653 27170.759766 161.132446 32077.359375 163.111786 19577.380859 163.148346 11324.469727 169.101288 3203.360107 171.116669 7175.459961 173.132233 13955.830078 175.112061 12138.389648 175.148026 37420.191406 177.127594 17033.310547 183.116684 4617.140137 185.132919 17233.839844 187.148224 10441.410156 189.127365 6735.060059 189.163818 23294.880859 191.143082 7441.560059 197.132538 4836.450195 198.111679 2905.610107 199.148224 11614.929688 200.128372 3337.26001 201.163956 79456.109375 203.143433 5683.060059 203.179871 9955.790039 211.14798 12337.509766 212.127884 8289.620117 213.163101 13258.889648 215.145004 4891.160156 215.17923 53335.460938 217.158157 8690.0 217.19664 2977.959961 221.936203 2532.080078 224.12851 7014.77002 225.165222 6412.140137 226.143723 3756.02002 227.179001 7378.069824 229.158936 12532.44043 229.195404 10639.860352 231.173447 3032.280029 238.143738 13020.709961 239.179855 8982.040039 241.193619 4268.620117 243.174515 9863.780273 243.211288 9058.299805 250.144897 4179.27002 252.159225 10052.599609 257.190735 7847.180176 264.159546 7119.870117 265.195038 6309.399902 266.176331 5457.209961 278.174194 6885.569824 292.190094 4723.410156 293.227417 3828.709961 295.24234 3535.280029 297.258026 4357.930176 301.236511 25712.970703 304.189819 8080.120117 311.272644 3884.080078 318.206665 5901.620117 321.257996 53489.75 332.221863 6641.120117 339.268036 92561.8125 396.290771 9719.759766 414.300201 337815.90625 484.414337 3045.280029 544.808655 3380.76001 713.838318 2878.25 END IONS BEGIN IONS TITLE=CCMSLIB00016272081 PEPMASS=746.557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(28-32(43)29-37(42)46)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=ZCHNOBTUAWSPFP-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272081 SCANS=759 67.054817 3470.76001 76.040047 11640.459961 81.070457 7055.419922 86.095917 2379.070068 89.126717 2755.639893 91.055168 3027.590088 91.101463 2540.370117 92.551117 5700.779785 93.070229 5761.27002 95.08606 7295.810059 105.383209 2296.51001 107.08593 7751.669922 109.101791 3334.060059 119.085823 9768.259766 121.101341 6750.350098 131.085693 5530.279785 133.101196 10751.410156 135.117065 8357.709961 137.096313 2565.600098 145.101471 5238.259766 147.116776 9020.330078 149.132767 6727.689941 158.081223 10886.650391 159.116959 7379.870117 161.132416 6425.52002 163.112183 4817.060059 173.13208 3771.040039 175.111618 2711.590088 175.148178 9647.089844 187.14859 3400.610107 189.163696 3789.449951 199.149277 4455.220215 201.163803 25548.189453 211.14743 4939.5 213.163269 4269.839844 215.179214 13163.450195 238.144043 5304.52002 239.17926 5767.669922 243.174728 3148.850098 248.66423 2685.72998 257.189545 3517.409912 315.25351 3464.879883 321.257843 10674.879883 332.223358 2586.199951 339.267731 24561.990234 383.1763 2819.840088 414.299927 49676.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016272084 PEPMASS=768.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(28-32(43)29-37(42)46)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=ZCHNOBTUAWSPFP-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272084 SCANS=760 50.47681 6644.72998 57.073311 1833.76001 59.049931 5545.410156 60.365761 2384.389893 60.617119 2330.780029 85.392982 5427.930176 92.550789 5297.700195 98.021767 8085.97998 102.03212 2203.350098 106.309959 2470.659912 122.773193 2392.129883 123.091789 3270.629883 130.55278 2810.5 168.07634 2824.27002 334.16391 3220.139893 337.234314 26531.900391 337.309784 4494.609863 378.278107 3428.72998 379.261902 4067.629883 436.283752 8862.799805 454.293152 113479.90625 454.358063 4487.709961 690.520691 3276.459961 768.537842 102659.070312 768.677368 4334.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016272087 PEPMASS=763.584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(28-32(43)29-37(42)46)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=ZCHNOBTUAWSPFP-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272087 SCANS=761 55.055031 2628.310059 58.397121 2148.48999 67.844101 2438.080078 70.774193 2119.100098 73.595093 2381.01001 76.040154 25408.580078 79.054543 4308.910156 81.070419 15904.269531 83.085938 5214.319824 85.065331 4093.169922 91.054626 5076.22998 92.55204 19166.039062 93.070503 13689.849609 95.086128 22038.380859 105.070358 14215.259766 107.0858 22574.160156 109.101883 15084.55957 117.069817 2986.149902 119.085617 21065.380859 121.101311 19420.980469 123.081017 2615.919922 123.091309 5726.529785 123.116768 5059.450195 125.096092 5541.470215 127.483566 3062.310059 131.085098 8303.650391 133.101089 27551.240234 135.079697 3045.110107 135.116684 21405.919922 137.096359 4002.26001 143.085663 3575.040039 145.101227 17013.630859 147.116898 28007.609375 149.095535 3205.669922 149.132401 19674.789062 157.100922 8835.120117 158.070938 3073.199951 158.081421 35437.699219 159.11644 20822.460938 161.132278 27000.580078 163.110977 13294.910156 163.14772 12108.660156 164.281708 2720.159912 164.422409 2921.100098 169.100616 4133.100098 171.116669 4589.330078 173.132202 9356.110352 175.111435 7775.060059 175.147888 30702.859375 177.127457 16847.410156 183.11618 4948.5 183.694 2871.580078 185.132919 12111.330078 187.148087 9283.730469 189.127533 7333.620117 189.163223 10511.129883 191.143127 4962.680176 197.131577 7462.589844 199.148071 11847.429688 200.863113 2692.659912 201.163879 62433.890625 203.142502 4058.48999 203.178711 5722.620117 211.14946 12791.219727 212.127777 6359.27002 213.163467 9291.219727 215.179398 39047.03125 217.15834 7379.589844 225.163269 7474.189941 226.142899 4319.680176 227.178299 7512.779785 229.158661 10061.019531 229.194946 8354.650391 231.174347 6113.899902 238.143631 12120.129883 239.179611 6877.080078 243.174149 7413.97998 243.210968 4495.660156 250.144073 6252.810059 252.158951 6763.779785 257.189392 5922.330078 264.159668 3594.919922 265.193787 2919.780029 278.174103 3620.219971 292.190247 6139.810059 297.255707 4437.120117 304.187866 5340.339844 308.222321 3568.879883 315.253845 17382.339844 321.257172 36565.308594 332.223328 5754.160156 339.267975 66394.601562 396.290344 6300.450195 414.300201 238811.296875 415.301636 3929.120117 621.754395 2885.639893 680.387939 2766.689941 718.712524 3666.850098 770.102234 2955.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016272091 PEPMASS=676.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(41)21-22-38(27,2)32(29)24-33(39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=NEZVZXMCSKYVNB-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272091 SCANS=762 50.72261 2012.430054 55.03669 1842.660034 55.05505 3979.909912 58.61684 2243.129883 67.055054 4171.660156 69.070557 3318.379883 70.231812 2097.159912 71.049812 2448.310059 71.085999 2596.719971 76.04007 34743.648438 79.054893 5707.899902 81.07058 18077.320312 83.049454 11540.799805 83.085983 6606.660156 84.766098 2100.98999 85.065323 3102.389893 86.097221 3131.870117 87.044563 17874.109375 91.054779 5272.439941 92.55275 20739.449219 93.064827 2529.169922 93.070351 15445.290039 93.59539 2275.75 95.086098 25754.240234 97.101768 4489.740234 101.059898 5159.839844 105.070374 21259.849609 107.049438 35379.871094 107.080276 2738.830078 107.085983 31004.570312 108.052887 13586.19043 109.101624 24029.980469 111.080147 2425.949951 119.085678 33901.378906 121.06485 3314.5 121.101219 25660.800781 123.080544 6454.459961 123.091614 14595.169922 123.117043 3875.840088 124.094162 2871.870117 125.095993 7654.009766 129.102249 15552.360352 131.085571 14847.769531 133.10141 28494.080078 135.080154 3604.330078 135.116882 30824.460938 137.13269 2545.199951 143.085495 8805.05957 145.101089 26163.050781 147.080414 6081.569824 147.116821 32653.339844 148.083298 4062.98999 149.059555 17170.560547 149.096222 6958.680176 149.132416 22060.580078 150.062881 5825.290039 153.102005 3149.310059 155.085083 3259.060059 157.101471 12401.089844 158.081039 33444.570312 159.080505 4105.700195 159.116882 28754.740234 160.083755 3587.310059 161.081039 6102.160156 161.096237 3417.129883 161.132416 35531.578125 163.111679 87060.28125 163.147873 15689.950195 164.115234 48381.519531 165.117386 7968.549805 169.100754 14567.360352 171.116882 11537.75 172.097046 3158.280029 173.09581 3123.800049 173.132492 20040.5 175.111511 6466.490234 175.148407 19106.179688 177.127228 14555.419922 177.163315 5032.569824 183.11644 10295.639648 185.132462 15591.599609 187.111496 3738.090088 187.148209 16553.429688 189.127411 7823.859863 189.163528 10659.969727 191.143097 9001.709961 195.11647 3577.530029 196.124527 5263.879883 197.132156 7678.77002 199.148468 17276.970703 201.163712 25546.349609 203.14299 20388.25 203.179047 15455.459961 205.122253 3950.459961 209.132111 4365.740234 210.113068 4998.02002 211.147903 33993.839844 211.771576 2867.050049 212.128723 3844.290039 213.16423 18096.369141 215.145432 3521.469971 215.179245 48441.699219 217.158249 5909.27002 217.195206 5791.879883 219.103363 2644.72998 219.17421 19666.240234 220.177368 18593.150391 224.127914 6301.910156 225.164307 17391.689453 227.179962 14087.269531 229.158569 34289.828125 229.193604 16288.019531 231.174088 6076.600098 238.142563 4735.910156 239.178665 16037.169922 241.194687 5987.990234 243.173965 12432.219727 243.210495 15178.660156 245.172012 15330.219727 250.142624 3480.209961 252.158722 10888.910156 257.189148 9731.040039 265.196503 4483.120117 266.175964 3068.969971 267.122284 51777.789062 268.126068 51215.960938 269.128143 23272.169922 278.173615 9621.200195 280.190552 4494.890137 292.191254 5179.02002 295.242462 6637.669922 297.220306 8349.639648 297.258484 7135.850098 304.189575 9963.990234 306.204987 4134.870117 311.274231 3003.47998 314.221954 3172.280029 318.205475 7131.799805 320.220612 5604.609863 321.257385 79941.953125 323.185455 24371.25 324.188751 44689.730469 325.190216 28513.650391 332.220306 7476.97998 337.251923 5462.709961 339.226349 5025.200195 339.268036 119195.101562 360.227539 21705.580078 396.290314 6233.680176 414.30011 301342.21875 414.34613 3106.98999 414.360168 3266.590088 415.173676 7729.779785 416.17691 17272.369141 417.181793 20746.279297 420.248627 9171.280273 434.187012 7523.75 435.191681 12424.280273 444.28299 5083.149902 472.239471 9389.089844 473.243073 14872.179688 528.30011 10117.929688 529.308655 18913.960938 605.44696 8118.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016272095 PEPMASS=698.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(41)21-22-38(27,2)32(29)24-33(39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=NEZVZXMCSKYVNB-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272095 SCANS=763 50.476711 6156.509766 67.074318 1747.939941 75.307587 1818.050049 77.606354 4371.950195 81.437714 2068.169922 85.942596 2331.389893 86.097099 2933.330078 92.55246 5077.169922 93.33564 2381.949951 100.222961 2104.110107 123.091797 11471.530273 129.103058 7271.75 145.598099 2492.070068 191.634293 2364.110107 213.723755 2321.360107 266.077637 2406.780029 267.157623 8424.530273 289.465668 2618.389893 293.630219 2544.889893 331.169891 2748.889893 335.106842 2446.909912 343.894775 2311.050049 436.284271 6421.370117 454.244171 1785.079956 454.29248 127817.570312 534.970154 2672.800049 635.143616 2687.340088 698.460693 91313.3125 698.580383 4972.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016272098 PEPMASS=693.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(41)21-22-38(27,2)32(29)24-33(39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=NEZVZXMCSKYVNB-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272098 SCANS=764 55.055168 5175.140137 58.257679 2297.610107 65.126457 2334.629883 67.055092 13565.160156 69.070572 11205.419922 70.638901 2228.52002 75.054901 2858.909912 76.035744 3631.48999 76.04007 59719.53125 77.492149 2445.120117 79.054947 14347.459961 81.070602 43167.699219 81.776657 2423.409912 83.086227 18014.900391 85.065247 7861.509766 86.096909 2554.199951 89.060913 2292.649902 91.054749 14246.5 92.551086 22915.220703 93.070511 48222.320312 95.049942 2821.669922 95.08606 50661.730469 97.064911 3145.030029 97.101646 8397.490234 103.5737 4261.540039 105.070351 43172.960938 107.085953 67507.796875 109.065033 2685.429932 109.10154 51223.660156 111.080856 6814.959961 112.075706 4996.629883 114.05555 3590.860107 114.838127 2748.820068 117.070007 6363.47998 119.0858 65410.410156 121.101418 68469.101562 122.346123 2867.76001 123.080643 13592.450195 123.091766 32764.820312 123.116943 10751.610352 125.096184 12300.089844 129.069687 3862.110107 129.102158 6330.779785 131.085617 32125.880859 133.085861 5756.830078 133.101242 72491.78125 135.08075 8814.25 135.116852 76297.679688 137.096252 10520.290039 137.132462 5808.410156 138.091232 5209.310059 143.085892 20291.869141 145.101227 66547.273438 147.081497 3244.100098 147.116806 74322.09375 149.096481 19234.859375 149.132568 55549.511719 151.111908 6128.879883 152.106827 4540.959961 153.126938 2737.649902 155.085495 8898.330078 156.065353 6035.490234 157.101257 33039.621094 158.081131 66091.421875 159.116913 69141.65625 161.132462 81112.578125 163.111847 19803.439453 163.148041 32172.919922 169.100998 28670.150391 171.116913 28478.199219 172.09668 7607.939941 173.096008 7449.890137 173.132599 39153.558594 175.111206 20633.839844 175.148071 43527.910156 177.127304 32461.849609 177.163498 9472.080078 180.476364 3319.570068 181.159119 5913.259766 183.11673 21724.730469 184.09726 4996.77002 185.132294 35815.300781 186.11377 4455.180176 187.111847 11215.120117 187.148178 46076.441406 189.127914 18355.679688 189.163651 24185.410156 191.143265 19829.890625 195.118027 3673.22998 196.125305 9412.830078 197.132599 16400.080078 198.112961 10142.009766 199.148544 30764.230469 200.12735 3567.919922 201.127075 5187.97998 201.163696 63935.28125 203.143356 33708.980469 203.179123 23994.5 205.158203 6503.970215 209.132446 8743.709961 209.151581 2729.47998 210.111618 7476.819824 211.148041 85590.28125 212.128326 9777.990234 213.163818 37114.210938 215.144012 8386.389648 215.179321 111721.65625 217.159164 20003.589844 217.194824 12101.709961 223.151352 2978.179932 224.127441 14309.360352 225.163574 40579.410156 227.179428 33456.699219 229.158875 72289.007812 229.194473 35102.398438 231.174301 21364.589844 237.164032 6835.939941 238.143967 11883.290039 239.179352 34856.859375 241.195038 18759.339844 243.173859 26996.5 243.21077 21789.240234 245.173462 46890.730469 250.144196 3914.850098 251.179047 4104.209961 252.159119 27607.130859 253.195358 7535.189941 255.210266 4006.699951 257.190125 24680.800781 264.159393 5086.080078 265.195831 12360.120117 266.175476 14511.639648 278.17514 24636.400391 279.210632 8501.660156 280.190643 5671.649902 292.190582 17094.099609 294.206299 5148.799805 295.241577 17883.439453 297.22113 21522.199219 297.257599 18312.669922 304.18985 25314.449219 305.247925 12909.339844 306.206421 15476.719727 306.251434 11839.070312 311.236603 4146.339844 311.272949 9487.509766 318.206055 15242.049805 320.222168 9343.910156 321.228699 1734.52002 321.257385 153126.84375 321.295959 5649.100098 325.361389 3060.360107 332.221771 15643.969727 339.268005 253679.984375 396.288818 16622.990234 414.186035 6868.799805 414.30011 1000593.125 428.463104 2999.73999 432.312012 6359.399902 684.902588 3477.120117 693.453247 12058.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016272102 PEPMASS=550.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCC(=O)O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32)12-13-29(18,2)23(20)15-24(30(21,22)3)39-28(38)11-10-26(34)35/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KZXGSUKSQYCPHH-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272102 SCANS=765 50.720661 2723.669922 55.055092 7188.910156 58.06591 4061.48999 63.541752 2576.820068 67.055153 15662.790039 68.063431 2731.129883 69.07058 6772.680176 76.035652 3192.0 76.04007 69847.703125 79.05481 14002.69043 81.066849 2990.659912 81.070648 36668.429688 83.049797 3450.01001 83.086082 10250.990234 84.081291 11956.959961 85.065247 7150.310059 86.096817 15156.599609 91.054916 16266.389648 92.552017 6197.0 93.07048 43057.261719 95.080406 4750.299805 95.08606 57722.058594 97.101486 5344.490234 99.82193 2747.75 101.017921 3401.540039 101.023857 40291.679688 103.573502 3062.75 105.070419 42195.679688 107.085907 71439.34375 107.5672 2932.840088 108.316628 3188.449951 109.065437 3645.290039 109.101662 56771.160156 109.510941 3291.449951 111.080429 7339.330078 112.076073 6445.629883 115.086723 2698.879883 117.07 6322.47998 119.033997 9401.549805 119.085869 52688.089844 121.064301 3450.409912 121.101387 55713.828125 123.080963 9623.419922 123.091797 83094.203125 123.116966 11356.139648 124.095596 5923.240234 125.096138 9418.44043 129.102493 45818.460938 131.085678 32748.25 133.101379 61438.53125 135.080399 5723.759766 135.107361 5949.310059 135.116943 73751.421875 137.096115 9999.0 138.152466 3053.830078 143.085739 24309.75 143.955139 2940.570068 145.101288 52144.671875 147.11676 70152.148438 149.09613 19705.789062 149.132477 51463.359375 151.111801 4436.069824 152.107086 4695.049805 155.085617 10843.55957 156.065414 7636.180176 156.149002 4167.169922 157.101349 31435.390625 158.068832 4688.529785 158.081314 53384.558594 159.116867 68605.429688 161.132431 66548.640625 163.111115 14205.30957 163.148285 20553.580078 169.101227 28716.080078 171.117081 28375.130859 172.097305 8058.77002 173.095886 4332.899902 173.132217 34585.621094 175.112 15493.580078 175.14827 45446.839844 177.126999 28729.439453 177.163681 6986.549805 182.108688 3495.860107 183.116501 23113.929688 184.096695 6708.859863 185.132614 33546.289062 186.112076 4571.890137 187.112137 8335.709961 187.148026 39734.628906 189.128143 16545.130859 189.163437 24748.259766 191.142944 11237.280273 196.124344 7757.290039 197.132629 14763.320312 198.113388 6958.620117 199.148087 42258.230469 201.127274 3592.159912 201.163742 55944.761719 203.143295 34685.371094 203.179428 23145.929688 205.158737 4980.290039 209.132339 4279.310059 210.112961 8047.390137 211.148193 75379.1875 211.698059 3404.939941 212.127319 6985.709961 213.163361 30288.0 215.143219 9763.349609 215.179291 101251.796875 217.15892 16240.790039 217.195038 8252.269531 224.12796 14804.719727 225.163589 41954.769531 227.179306 31590.369141 229.158783 57262.480469 229.194183 33854.929688 231.173981 18896.929688 237.163757 5992.399902 238.143372 9325.879883 239.179581 26539.869141 241.193893 14117.320312 243.174194 31198.199219 243.211136 26088.0 245.189911 9765.870117 250.147095 4622.279785 251.179138 6303.560059 252.159317 20920.849609 253.194275 6069.640137 257.189545 19981.900391 264.159576 4629.649902 265.195709 9516.660156 266.174896 11306.139648 278.175201 24728.800781 279.211151 6366.970215 280.190857 9416.120117 283.206085 4084.810059 292.190857 16430.449219 295.241333 14304.639648 297.221008 19753.789062 297.258362 11892.769531 304.190704 25240.730469 306.206024 10361.299805 311.273132 10720.389648 318.207245 15674.629883 320.223633 6349.220215 321.257568 150754.859375 321.295898 6380.279785 332.221985 18648.939453 339.268219 254852.078125 385.131134 3736.909912 396.289001 7505.410156 414.300201 637632.125 479.310059 8627.30957 479.901245 5165.279785 491.353912 3735.25 550.391052 4910.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016272105 PEPMASS=572.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCC(=O)O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32)12-13-29(18,2)23(20)15-24(30(21,22)3)39-28(38)11-10-26(34)35/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KZXGSUKSQYCPHH-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272105 SCANS=766 50.476551 75108.296875 58.065441 3542.060059 63.59063 57944.46875 84.081108 8303.769531 86.096642 11171.080078 92.552887 24641.810547 98.021477 21604.080078 113.571136 5244.0 123.091927 60765.449219 124.095062 4728.720215 129.102417 33695.070312 141.015228 13924.349609 155.430099 3853.899902 174.942139 3616.540039 202.646591 3349.310059 296.760254 4349.180176 379.260437 19233.050781 427.640869 3733.030029 436.282562 31095.189453 454.159973 9811.05957 454.292572 1316397.375 472.301666 9863.370117 497.289398 7400.779785 512.939392 4690.129883 526.221191 4086.939941 572.319275 967515.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016272109 PEPMASS=567.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCC(=O)O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32)12-13-29(18,2)23(20)15-24(30(21,22)3)39-28(38)11-10-26(34)35/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KZXGSUKSQYCPHH-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272109 SCANS=767 50.414841 6539.220215 55.05497 24476.919922 55.281139 8214.870117 57.7598 6104.830078 57.948559 6160.52002 60.095329 6976.259766 64.044006 7679.740234 67.055 40690.101562 69.070534 25136.730469 73.135406 6873.97998 76.04007 272650.125 79.054863 40876.800781 81.066177 9087.269531 81.070557 129447.09375 81.094948 7751.879883 83.086197 39889.101562 83.512283 7085.709961 84.081261 15239.290039 85.065262 26818.039062 86.097107 11892.280273 88.693764 7231.470215 91.05468 57177.109375 92.54866 35228.089844 92.555153 26428.980469 93.070419 126977.882812 95.086067 166403.484375 97.06485 14268.570312 97.101517 20613.390625 101.023804 162884.78125 103.573341 15667.450195 105.063293 7772.759766 105.070229 138311.421875 107.085907 237008.953125 109.064453 9097.219727 109.101547 186247.546875 111.080727 23814.320312 112.075996 22852.140625 114.055328 8411.650391 117.070236 17877.089844 119.034302 50399.429688 119.077873 11735.360352 119.085861 200535.5625 121.06411 8950.69043 121.101372 191378.71875 123.081482 37388.199219 123.09169 58111.691406 123.116966 40340.078125 125.096474 40775.449219 129.07016 18102.609375 129.102219 29834.650391 131.085434 86461.53125 133.101288 253171.09375 135.080032 21505.119141 135.116837 283434.6875 137.096085 34531.621094 137.132111 12520.80957 138.091751 12348.820312 142.050018 8626.040039 143.085648 74174.773438 145.101166 190371.28125 147.080658 9467.400391 147.116791 263860.46875 149.096542 57136.101562 149.132538 193200.34375 151.112076 15001.040039 152.107101 17969.429688 155.085556 34814.730469 156.065445 21643.070312 157.101166 95863.789062 158.081177 255489.234375 159.1035 10206.209961 159.116898 243851.328125 161.096222 19142.089844 161.13237 283222.28125 163.111801 53154.660156 163.148285 78693.523438 169.101166 73670.523438 171.116608 89532.203125 172.096573 38226.210938 173.096008 23534.939453 173.132324 141397.9375 175.111908 57941.800781 175.147934 153118.078125 177.113159 10781.549805 177.127701 115796.703125 177.163849 30444.849609 183.116699 86499.5 184.097092 25772.140625 185.132416 128679.203125 186.112823 23872.349609 187.111664 35747.769531 187.148285 171759.578125 189.127243 72953.710938 189.163666 80713.257812 191.143463 62399.609375 191.178909 11966.009766 195.116867 11482.450195 196.125092 18776.019531 197.132553 53341.710938 198.112732 29805.699219 199.148163 141442.875 201.127625 9888.05957 201.163803 227417.828125 203.143326 114109.898438 203.179459 90616.382812 205.158539 27849.089844 209.133148 16212.570312 210.112518 26988.130859 210.140976 13635.44043 211.148102 264066.96875 212.128357 35221.980469 213.16394 138663.515625 215.143326 26792.740234 215.179291 370820.46875 217.158264 71745.78125 217.194168 46339.730469 224.128387 43484.960938 225.163773 129262.453125 226.143143 16867.699219 227.178864 107720.226562 229.158875 202235.296875 229.19429 131546.296875 231.174744 68764.273438 233.189682 8482.950195 237.162949 16216.969727 238.144775 37633.488281 239.179688 106477.617188 241.195404 63189.191406 243.174103 116187.953125 243.210587 93143.476562 245.189987 40960.839844 250.143982 20709.789062 251.179977 20309.300781 252.159393 65249.851562 253.194702 16384.640625 255.210098 19399.019531 257.190186 85153.882812 264.159088 21397.679688 265.194519 45599.320312 266.176605 42515.699219 267.211639 17150.919922 271.204193 9831.360352 278.17453 91640.390625 279.211243 18689.019531 280.190826 23849.080078 283.205627 9802.519531 292.190247 49555.660156 293.227692 11339.660156 294.205017 13999.330078 295.241058 31749.960938 297.221313 64710.640625 297.257843 54126.109375 304.190399 76100.351562 306.207458 53508.179688 311.238922 12203.099609 311.273376 45208.859375 318.206451 49563.050781 320.221619 17298.810547 321.228058 9608.05957 321.257416 547381.875 332.221283 53906.339844 339.268005 906926.875 396.289703 29896.960938 414.186279 22067.800781 414.30014 3942535.5 432.309937 39882.5 532.328979 53327.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016272112 PEPMASS=536.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Malonic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CC(=O)O)[C@]12C INCHI=InChI=1S/C29H45NO8/c1-16(4-9-24(32)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(31)10-11-28(17,2)22(19)13-23(29(20,21)3)38-27(37)14-25(33)34/h16-23,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17-,18-,19+,20-,21+,22+,23+,28+,29-/m1/s1 INCHIAUX=WFJLCTCKTPSYJZ-STGXITMJSA-N PUBMED=GDCA_BA.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272112 SCANS=768 53.204342 1765.699951 54.319759 1865.589966 67.054863 3546.159912 67.909737 1610.77002 69.923553 1735.469971 74.4291 1697.050049 76.036263 1824.890015 76.040092 20391.320312 79.054733 3319.189941 80.758102 1827.719971 81.07061 10172.429688 83.086098 3084.709961 84.081299 2161.560059 85.065392 2433.439941 86.096909 2117.360107 91.054573 5524.379883 92.551537 19438.019531 93.070427 10471.700195 95.086166 12837.94043 98.906281 1918.089966 105.070343 12860.169922 107.086037 16586.980469 109.10144 13512.959961 119.086037 16563.550781 121.101669 15310.200195 123.091957 13761.650391 123.11705 3687.310059 125.096443 2871.98999 125.860878 2188.27002 129.102356 4873.589844 131.085739 9300.570312 133.101059 14662.480469 135.116959 20815.460938 137.096146 3076.719971 143.085876 4786.689941 145.10112 12758.200195 147.117111 18970.359375 149.095993 2800.459961 149.132767 14262.700195 151.111481 2511.129883 152.106308 2043.170044 155.086136 2269.830078 157.101135 5857.089844 158.081345 14378.69043 159.11673 17871.029297 161.132553 15005.959961 163.111359 4121.220215 163.147827 3818.379883 169.100662 3890.179932 171.116562 6696.939941 173.093491 2001.77002 173.11824 2069.899902 173.131622 11884.780273 175.112839 3380.600098 175.14801 9161.660156 177.127884 10394.280273 183.116959 3870.639893 185.132446 10179.849609 187.147675 5648.720215 189.164383 4766.660156 197.133301 4576.609863 198.3311 2154.429932 199.148026 7213.959961 201.164017 13150.639648 203.143097 7486.060059 203.178848 3548.820068 205.159027 3302.879883 211.148468 15808.509766 212.128204 3113.449951 213.163544 9881.330078 215.179581 29515.759766 217.159012 3758.679932 217.196533 2205.0 225.163345 8783.929688 227.178772 8622.980469 229.159363 14253.580078 229.194351 9751.519531 231.174728 4113.52002 238.144272 2488.070068 239.179169 4605.569824 241.194901 6118.129883 243.174026 5180.830078 243.210571 6772.589844 245.190353 2331.570068 250.143753 3681.120117 252.15889 5442.22998 257.190277 4273.109863 265.194763 5467.709961 266.174774 3676.110107 278.175262 5396.430176 280.189575 2869.02002 292.188507 2739.629883 293.530304 2189.709961 295.240387 3754.159912 297.221649 2114.340088 297.25528 3917.689941 304.190125 6709.589844 306.205414 2868.929932 311.2771 2481.679932 318.203156 2660.939941 320.221588 2824.76001 321.25766 44245.550781 332.221466 3626.780029 339.268311 65896.953125 396.287506 3328.149902 405.592651 2274.459961 414.30011 161694.609375 414.34433 1876.76001 422.878143 2428.26001 432.31192 3093.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016272116 PEPMASS=536.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Malonic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CC(=O)O)[C@]12C INCHI=InChI=1S/C29H45NO8/c1-16(4-9-24(32)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(31)10-11-28(17,2)22(19)13-23(29(20,21)3)38-27(37)14-25(33)34/h16-23,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17-,18-,19+,20-,21+,22+,23+,28+,29-/m1/s1 INCHIAUX=WFJLCTCKTPSYJZ-STGXITMJSA-N PUBMED=GDCA_BA.mzML:scan:2837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272116 SCANS=769 51.690281 1963.98999 55.018509 1853.369995 58.0658 2983.310059 59.75256 1885.069946 67.05484 7045.450195 69.070419 2930.929932 70.01342 1964.300049 71.208763 1555.829956 76.036324 2331.870117 76.040092 32054.410156 79.054657 7209.419922 81.070534 16577.859375 83.086197 4959.370117 84.081306 7271.390137 86.097137 15172.910156 91.054626 6111.52002 92.54908 6833.370117 92.55529 4538.850098 93.07048 16713.419922 95.085953 21444.359375 105.07029 20060.390625 107.086014 26889.310547 109.101501 22591.0 112.075897 3040.790039 117.07032 2588.149902 119.085899 29272.599609 121.101402 24803.720703 123.081322 6120.540039 123.091888 62068.859375 123.116699 4856.209961 124.094917 7182.060059 125.095947 5182.240234 129.102325 27267.880859 130.065109 4096.470215 130.106064 2866.649902 131.085831 10711.660156 133.101257 29108.769531 135.080444 3594.959961 135.116928 26184.960938 137.096069 2492.610107 138.091003 3193.350098 143.085373 8633.360352 145.101151 24573.800781 146.05986 5145.709961 147.116669 31604.289062 149.09581 8808.469727 149.132523 21560.009766 151.112 3289.689941 153.591705 2113.310059 155.085159 5741.410156 156.06514 2228.689941 157.101471 11179.969727 158.081268 24500.460938 159.116928 28800.070312 161.132507 29295.220703 163.111038 5659.919922 163.147858 11322.990234 169.100708 10333.040039 171.116653 14637.80957 172.074936 2808.909912 173.132324 18023.119141 175.11142 6482.509766 175.148407 16809.689453 177.127426 11963.639648 177.162857 2597.98999 183.116837 7710.799805 183.541504 2222.72998 185.132523 16737.820312 187.111755 4867.390137 187.148621 16920.189453 189.126541 7370.140137 189.164062 8059.149902 191.142715 4684.310059 196.124756 3661.419922 197.132248 8319.820312 198.112457 4281.319824 199.148407 16011.549805 201.163864 22424.220703 203.142975 19978.400391 203.179443 6994.660156 205.157776 3341.590088 207.109879 2439.0 210.112198 3178.75 211.148117 29778.210938 212.127197 3256.810059 213.163605 14479.320312 215.144653 3512.030029 215.179306 41125.839844 217.158722 4614.839844 217.19429 5139.830078 224.127838 4478.709961 224.271332 2217.030029 224.970871 2581.040039 225.163483 15133.129883 227.178772 9087.179688 229.158752 24607.919922 229.193954 15651.179688 231.17337 9789.230469 239.178421 13489.320312 241.194733 7608.529785 243.175537 11565.870117 243.210602 10082.759766 245.189758 3467.030029 251.100449 3894.919922 251.179718 3468.629883 252.158218 5977.75 257.190948 6470.240234 264.157928 2557.01001 265.192719 3574.120117 266.174774 4467.430176 278.14743 4460.560059 278.174774 9460.269531 292.191345 4536.919922 295.243652 4533.839844 297.220642 6727.069824 297.256836 5876.569824 302.235413 2465.540039 304.18988 10029.429688 306.207611 6251.27002 308.220032 2247.26001 311.27124 5120.02002 318.205841 4618.640137 320.222015 4782.129883 321.222229 3524.899902 321.257599 59516.390625 332.219574 6273.47998 339.268036 96742.382812 339.299438 1626.77002 351.262329 14587.150391 357.279694 2790.110107 396.288818 4308.830078 414.30014 264631.6875 414.344696 2839.47998 465.291351 13441.570312 536.32782 3637.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016272119 PEPMASS=558.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Malonic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CC(=O)O)[C@]12C INCHI=InChI=1S/C29H45NO8/c1-16(4-9-24(32)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(31)10-11-28(17,2)22(19)13-23(29(20,21)3)38-27(37)14-25(33)34/h16-23,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17-,18-,19+,20-,21+,22+,23+,28+,29-/m1/s1 INCHIAUX=WFJLCTCKTPSYJZ-STGXITMJSA-N PUBMED=GDCA_BA.mzML:scan:2843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272119 SCANS=770 50.476791 10123.969727 57.130089 3092.0 58.065849 4098.029785 62.017731 2353.419922 79.250267 1694.699951 81.070351 2190.72998 82.551437 1687.410034 84.08152 12942.900391 86.096962 11007.679688 92.552528 13165.519531 95.0858 2216.719971 98.02166 2075.909912 105.070084 4453.439941 109.10141 4223.240234 112.075996 4249.240234 114.055092 5833.299805 119.085632 2212.600098 121.101341 3982.159912 123.091942 57575.28125 124.095123 3805.929932 127.000137 2319.969971 127.078011 3451.040039 127.086761 50628.921875 129.10231 27401.289062 131.085678 2436.669922 135.116302 2541.340088 145.100372 2168.850098 147.117386 2609.02002 150.268707 2232.909912 156.149078 4106.709961 157.100006 2787.389893 159.116547 4246.200195 161.131821 3309.899902 167.081482 61117.71875 183.11499 2593.98999 184.107773 3449.199951 185.132339 4781.629883 195.081726 1947.880005 211.148804 4288.089844 213.163467 3648.02002 214.570587 2241.129883 215.178741 3516.120117 225.164948 2541.48999 227.179672 2938.330078 295.241028 8166.459961 297.257935 2575.439941 321.257446 10501.05957 339.268066 9413.450195 368.293823 4511.580078 373.069366 2018.609985 394.269257 2042.800049 396.290192 23821.519531 409.5979 2374.100098 414.299377 4791.259766 436.28067 2974.5 454.22702 3900.689941 454.292572 198038.515625 454.348267 3488.310059 454.425446 2532.22998 487.397919 3289.659912 514.173523 44377.109375 514.310059 11377.740234 522.365479 7131.689941 553.77301 2248.889893 558.165588 47028.359375 558.301758 38706.03125 578.828003 2174.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016272122 PEPMASS=676.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(21-22-38(27,2)32(29)24-33(41)39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=FAZWUBKWPHSVFE-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272122 SCANS=771 50.72261 2012.430054 55.03669 1842.660034 55.05505 3979.909912 58.61684 2243.129883 67.055054 4171.660156 69.070557 3318.379883 70.231812 2097.159912 71.049812 2448.310059 71.085999 2596.719971 76.04007 34743.648438 79.054893 5707.899902 81.07058 18077.320312 83.049454 11540.799805 83.085983 6606.660156 84.766098 2100.98999 85.065323 3102.389893 86.097221 3131.870117 87.044563 17874.109375 91.054779 5272.439941 92.55275 20739.449219 93.064827 2529.169922 93.070351 15445.290039 93.59539 2275.75 95.086098 25754.240234 97.101768 4489.740234 101.059898 5159.839844 105.070374 21259.849609 107.049438 35379.871094 107.080276 2738.830078 107.085983 31004.570312 108.052887 13586.19043 109.101624 24029.980469 111.080147 2425.949951 119.085678 33901.378906 121.06485 3314.5 121.101219 25660.800781 123.080544 6454.459961 123.091614 14595.169922 123.117043 3875.840088 124.094162 2871.870117 125.095993 7654.009766 129.102249 15552.360352 131.085571 14847.769531 133.10141 28494.080078 135.080154 3604.330078 135.116882 30824.460938 137.13269 2545.199951 143.085495 8805.05957 145.101089 26163.050781 147.080414 6081.569824 147.116821 32653.339844 148.083298 4062.98999 149.059555 17170.560547 149.096222 6958.680176 149.132416 22060.580078 150.062881 5825.290039 153.102005 3149.310059 155.085083 3259.060059 157.101471 12401.089844 158.081039 33444.570312 159.080505 4105.700195 159.116882 28754.740234 160.083755 3587.310059 161.081039 6102.160156 161.096237 3417.129883 161.132416 35531.578125 163.111679 87060.28125 163.147873 15689.950195 164.115234 48381.519531 165.117386 7968.549805 169.100754 14567.360352 171.116882 11537.75 172.097046 3158.280029 173.09581 3123.800049 173.132492 20040.5 175.111511 6466.490234 175.148407 19106.179688 177.127228 14555.419922 177.163315 5032.569824 183.11644 10295.639648 185.132462 15591.599609 187.111496 3738.090088 187.148209 16553.429688 189.127411 7823.859863 189.163528 10659.969727 191.143097 9001.709961 195.11647 3577.530029 196.124527 5263.879883 197.132156 7678.77002 199.148468 17276.970703 201.163712 25546.349609 203.14299 20388.25 203.179047 15455.459961 205.122253 3950.459961 209.132111 4365.740234 210.113068 4998.02002 211.147903 33993.839844 211.771576 2867.050049 212.128723 3844.290039 213.16423 18096.369141 215.145432 3521.469971 215.179245 48441.699219 217.158249 5909.27002 217.195206 5791.879883 219.103363 2644.72998 219.17421 19666.240234 220.177368 18593.150391 224.127914 6301.910156 225.164307 17391.689453 227.179962 14087.269531 229.158569 34289.828125 229.193604 16288.019531 231.174088 6076.600098 238.142563 4735.910156 239.178665 16037.169922 241.194687 5987.990234 243.173965 12432.219727 243.210495 15178.660156 245.172012 15330.219727 250.142624 3480.209961 252.158722 10888.910156 257.189148 9731.040039 265.196503 4483.120117 266.175964 3068.969971 267.122284 51777.789062 268.126068 51215.960938 269.128143 23272.169922 278.173615 9621.200195 280.190552 4494.890137 292.191254 5179.02002 295.242462 6637.669922 297.220306 8349.639648 297.258484 7135.850098 304.189575 9963.990234 306.204987 4134.870117 311.274231 3003.47998 314.221954 3172.280029 318.205475 7131.799805 320.220612 5604.609863 321.257385 79941.953125 323.185455 24371.25 324.188751 44689.730469 325.190216 28513.650391 332.220306 7476.97998 337.251923 5462.709961 339.226349 5025.200195 339.268036 119195.101562 360.227539 21705.580078 396.290314 6233.680176 414.30011 301342.21875 414.34613 3106.98999 414.360168 3266.590088 415.173676 7729.779785 416.17691 17272.369141 417.181793 20746.279297 420.248627 9171.280273 434.187012 7523.75 435.191681 12424.280273 444.28299 5083.149902 472.239471 9389.089844 473.243073 14872.179688 528.30011 10117.929688 529.308655 18913.960938 605.44696 8118.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016272126 PEPMASS=698.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(21-22-38(27,2)32(29)24-33(41)39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=FAZWUBKWPHSVFE-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272126 SCANS=772 50.476711 6156.509766 67.074318 1747.939941 75.307587 1818.050049 77.606354 4371.950195 81.437714 2068.169922 85.942596 2331.389893 86.097099 2933.330078 92.55246 5077.169922 93.33564 2381.949951 100.222961 2104.110107 123.091797 11471.530273 129.103058 7271.75 145.598099 2492.070068 191.634293 2364.110107 213.723755 2321.360107 266.077637 2406.780029 267.157623 8424.530273 289.465668 2618.389893 293.630219 2544.889893 331.169891 2748.889893 335.106842 2446.909912 343.894775 2311.050049 436.284271 6421.370117 454.244171 1785.079956 454.29248 127817.570312 534.970154 2672.800049 635.143616 2687.340088 698.460693 91313.3125 698.580383 4972.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016272129 PEPMASS=693.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(21-22-38(27,2)32(29)24-33(41)39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=FAZWUBKWPHSVFE-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272129 SCANS=773 55.055168 5175.140137 58.257679 2297.610107 65.126457 2334.629883 67.055092 13565.160156 69.070572 11205.419922 70.638901 2228.52002 75.054901 2858.909912 76.035744 3631.48999 76.04007 59719.53125 77.492149 2445.120117 79.054947 14347.459961 81.070602 43167.699219 81.776657 2423.409912 83.086227 18014.900391 85.065247 7861.509766 86.096909 2554.199951 89.060913 2292.649902 91.054749 14246.5 92.551086 22915.220703 93.070511 48222.320312 95.049942 2821.669922 95.08606 50661.730469 97.064911 3145.030029 97.101646 8397.490234 103.5737 4261.540039 105.070351 43172.960938 107.085953 67507.796875 109.065033 2685.429932 109.10154 51223.660156 111.080856 6814.959961 112.075706 4996.629883 114.05555 3590.860107 114.838127 2748.820068 117.070007 6363.47998 119.0858 65410.410156 121.101418 68469.101562 122.346123 2867.76001 123.080643 13592.450195 123.091766 32764.820312 123.116943 10751.610352 125.096184 12300.089844 129.069687 3862.110107 129.102158 6330.779785 131.085617 32125.880859 133.085861 5756.830078 133.101242 72491.78125 135.08075 8814.25 135.116852 76297.679688 137.096252 10520.290039 137.132462 5808.410156 138.091232 5209.310059 143.085892 20291.869141 145.101227 66547.273438 147.081497 3244.100098 147.116806 74322.09375 149.096481 19234.859375 149.132568 55549.511719 151.111908 6128.879883 152.106827 4540.959961 153.126938 2737.649902 155.085495 8898.330078 156.065353 6035.490234 157.101257 33039.621094 158.081131 66091.421875 159.116913 69141.65625 161.132462 81112.578125 163.111847 19803.439453 163.148041 32172.919922 169.100998 28670.150391 171.116913 28478.199219 172.09668 7607.939941 173.096008 7449.890137 173.132599 39153.558594 175.111206 20633.839844 175.148071 43527.910156 177.127304 32461.849609 177.163498 9472.080078 180.476364 3319.570068 181.159119 5913.259766 183.11673 21724.730469 184.09726 4996.77002 185.132294 35815.300781 186.11377 4455.180176 187.111847 11215.120117 187.148178 46076.441406 189.127914 18355.679688 189.163651 24185.410156 191.143265 19829.890625 195.118027 3673.22998 196.125305 9412.830078 197.132599 16400.080078 198.112961 10142.009766 199.148544 30764.230469 200.12735 3567.919922 201.127075 5187.97998 201.163696 63935.28125 203.143356 33708.980469 203.179123 23994.5 205.158203 6503.970215 209.132446 8743.709961 209.151581 2729.47998 210.111618 7476.819824 211.148041 85590.28125 212.128326 9777.990234 213.163818 37114.210938 215.144012 8386.389648 215.179321 111721.65625 217.159164 20003.589844 217.194824 12101.709961 223.151352 2978.179932 224.127441 14309.360352 225.163574 40579.410156 227.179428 33456.699219 229.158875 72289.007812 229.194473 35102.398438 231.174301 21364.589844 237.164032 6835.939941 238.143967 11883.290039 239.179352 34856.859375 241.195038 18759.339844 243.173859 26996.5 243.21077 21789.240234 245.173462 46890.730469 250.144196 3914.850098 251.179047 4104.209961 252.159119 27607.130859 253.195358 7535.189941 255.210266 4006.699951 257.190125 24680.800781 264.159393 5086.080078 265.195831 12360.120117 266.175476 14511.639648 278.17514 24636.400391 279.210632 8501.660156 280.190643 5671.649902 292.190582 17094.099609 294.206299 5148.799805 295.241577 17883.439453 297.22113 21522.199219 297.257599 18312.669922 304.18985 25314.449219 305.247925 12909.339844 306.206421 15476.719727 306.251434 11839.070312 311.236603 4146.339844 311.272949 9487.509766 318.206055 15242.049805 320.222168 9343.910156 321.228699 1734.52002 321.257385 153126.84375 321.295959 5649.100098 325.361389 3060.360107 332.221771 15643.969727 339.268005 253679.984375 396.288818 16622.990234 414.186035 6868.799805 414.30011 1000593.125 428.463104 2999.73999 432.312012 6359.399902 684.902588 3477.120117 693.453247 12058.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016272132 PEPMASS=550.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(39-28(38)11-10-26(34)35)12-13-29(18,2)23(20)15-24(32)30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KWBHAFVNZLSMIT-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272132 SCANS=774 50.720661 2723.669922 55.055092 7188.910156 58.06591 4061.48999 63.541752 2576.820068 67.055153 15662.790039 68.063431 2731.129883 69.07058 6772.680176 76.035652 3192.0 76.04007 69847.703125 79.05481 14002.69043 81.066849 2990.659912 81.070648 36668.429688 83.049797 3450.01001 83.086082 10250.990234 84.081291 11956.959961 85.065247 7150.310059 86.096817 15156.599609 91.054916 16266.389648 92.552017 6197.0 93.07048 43057.261719 95.080406 4750.299805 95.08606 57722.058594 97.101486 5344.490234 99.82193 2747.75 101.017921 3401.540039 101.023857 40291.679688 103.573502 3062.75 105.070419 42195.679688 107.085907 71439.34375 107.5672 2932.840088 108.316628 3188.449951 109.065437 3645.290039 109.101662 56771.160156 109.510941 3291.449951 111.080429 7339.330078 112.076073 6445.629883 115.086723 2698.879883 117.07 6322.47998 119.033997 9401.549805 119.085869 52688.089844 121.064301 3450.409912 121.101387 55713.828125 123.080963 9623.419922 123.091797 83094.203125 123.116966 11356.139648 124.095596 5923.240234 125.096138 9418.44043 129.102493 45818.460938 131.085678 32748.25 133.101379 61438.53125 135.080399 5723.759766 135.107361 5949.310059 135.116943 73751.421875 137.096115 9999.0 138.152466 3053.830078 143.085739 24309.75 143.955139 2940.570068 145.101288 52144.671875 147.11676 70152.148438 149.09613 19705.789062 149.132477 51463.359375 151.111801 4436.069824 152.107086 4695.049805 155.085617 10843.55957 156.065414 7636.180176 156.149002 4167.169922 157.101349 31435.390625 158.068832 4688.529785 158.081314 53384.558594 159.116867 68605.429688 161.132431 66548.640625 163.111115 14205.30957 163.148285 20553.580078 169.101227 28716.080078 171.117081 28375.130859 172.097305 8058.77002 173.095886 4332.899902 173.132217 34585.621094 175.112 15493.580078 175.14827 45446.839844 177.126999 28729.439453 177.163681 6986.549805 182.108688 3495.860107 183.116501 23113.929688 184.096695 6708.859863 185.132614 33546.289062 186.112076 4571.890137 187.112137 8335.709961 187.148026 39734.628906 189.128143 16545.130859 189.163437 24748.259766 191.142944 11237.280273 196.124344 7757.290039 197.132629 14763.320312 198.113388 6958.620117 199.148087 42258.230469 201.127274 3592.159912 201.163742 55944.761719 203.143295 34685.371094 203.179428 23145.929688 205.158737 4980.290039 209.132339 4279.310059 210.112961 8047.390137 211.148193 75379.1875 211.698059 3404.939941 212.127319 6985.709961 213.163361 30288.0 215.143219 9763.349609 215.179291 101251.796875 217.15892 16240.790039 217.195038 8252.269531 224.12796 14804.719727 225.163589 41954.769531 227.179306 31590.369141 229.158783 57262.480469 229.194183 33854.929688 231.173981 18896.929688 237.163757 5992.399902 238.143372 9325.879883 239.179581 26539.869141 241.193893 14117.320312 243.174194 31198.199219 243.211136 26088.0 245.189911 9765.870117 250.147095 4622.279785 251.179138 6303.560059 252.159317 20920.849609 253.194275 6069.640137 257.189545 19981.900391 264.159576 4629.649902 265.195709 9516.660156 266.174896 11306.139648 278.175201 24728.800781 279.211151 6366.970215 280.190857 9416.120117 283.206085 4084.810059 292.190857 16430.449219 295.241333 14304.639648 297.221008 19753.789062 297.258362 11892.769531 304.190704 25240.730469 306.206024 10361.299805 311.273132 10720.389648 318.207245 15674.629883 320.223633 6349.220215 321.257568 150754.859375 321.295898 6380.279785 332.221985 18648.939453 339.268219 254852.078125 385.131134 3736.909912 396.289001 7505.410156 414.300201 637632.125 479.310059 8627.30957 479.901245 5165.279785 491.353912 3735.25 550.391052 4910.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016272135 PEPMASS=572.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(39-28(38)11-10-26(34)35)12-13-29(18,2)23(20)15-24(32)30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KWBHAFVNZLSMIT-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272135 SCANS=775 50.476551 75108.296875 58.065441 3542.060059 63.59063 57944.46875 84.081108 8303.769531 86.096642 11171.080078 92.552887 24641.810547 98.021477 21604.080078 113.571136 5244.0 123.091927 60765.449219 124.095062 4728.720215 129.102417 33695.070312 141.015228 13924.349609 155.430099 3853.899902 174.942139 3616.540039 202.646591 3349.310059 296.760254 4349.180176 379.260437 19233.050781 427.640869 3733.030029 436.282562 31095.189453 454.159973 9811.05957 454.292572 1316397.375 472.301666 9863.370117 497.289398 7400.779785 512.939392 4690.129883 526.221191 4086.939941 572.319275 967515.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016272138 PEPMASS=567.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(39-28(38)11-10-26(34)35)12-13-29(18,2)23(20)15-24(32)30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KWBHAFVNZLSMIT-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272138 SCANS=776 50.414841 6539.220215 55.05497 24476.919922 55.281139 8214.870117 57.7598 6104.830078 57.948559 6160.52002 60.095329 6976.259766 64.044006 7679.740234 67.055 40690.101562 69.070534 25136.730469 73.135406 6873.97998 76.04007 272650.125 79.054863 40876.800781 81.066177 9087.269531 81.070557 129447.09375 81.094948 7751.879883 83.086197 39889.101562 83.512283 7085.709961 84.081261 15239.290039 85.065262 26818.039062 86.097107 11892.280273 88.693764 7231.470215 91.05468 57177.109375 92.54866 35228.089844 92.555153 26428.980469 93.070419 126977.882812 95.086067 166403.484375 97.06485 14268.570312 97.101517 20613.390625 101.023804 162884.78125 103.573341 15667.450195 105.063293 7772.759766 105.070229 138311.421875 107.085907 237008.953125 109.064453 9097.219727 109.101547 186247.546875 111.080727 23814.320312 112.075996 22852.140625 114.055328 8411.650391 117.070236 17877.089844 119.034302 50399.429688 119.077873 11735.360352 119.085861 200535.5625 121.06411 8950.69043 121.101372 191378.71875 123.081482 37388.199219 123.09169 58111.691406 123.116966 40340.078125 125.096474 40775.449219 129.07016 18102.609375 129.102219 29834.650391 131.085434 86461.53125 133.101288 253171.09375 135.080032 21505.119141 135.116837 283434.6875 137.096085 34531.621094 137.132111 12520.80957 138.091751 12348.820312 142.050018 8626.040039 143.085648 74174.773438 145.101166 190371.28125 147.080658 9467.400391 147.116791 263860.46875 149.096542 57136.101562 149.132538 193200.34375 151.112076 15001.040039 152.107101 17969.429688 155.085556 34814.730469 156.065445 21643.070312 157.101166 95863.789062 158.081177 255489.234375 159.1035 10206.209961 159.116898 243851.328125 161.096222 19142.089844 161.13237 283222.28125 163.111801 53154.660156 163.148285 78693.523438 169.101166 73670.523438 171.116608 89532.203125 172.096573 38226.210938 173.096008 23534.939453 173.132324 141397.9375 175.111908 57941.800781 175.147934 153118.078125 177.113159 10781.549805 177.127701 115796.703125 177.163849 30444.849609 183.116699 86499.5 184.097092 25772.140625 185.132416 128679.203125 186.112823 23872.349609 187.111664 35747.769531 187.148285 171759.578125 189.127243 72953.710938 189.163666 80713.257812 191.143463 62399.609375 191.178909 11966.009766 195.116867 11482.450195 196.125092 18776.019531 197.132553 53341.710938 198.112732 29805.699219 199.148163 141442.875 201.127625 9888.05957 201.163803 227417.828125 203.143326 114109.898438 203.179459 90616.382812 205.158539 27849.089844 209.133148 16212.570312 210.112518 26988.130859 210.140976 13635.44043 211.148102 264066.96875 212.128357 35221.980469 213.16394 138663.515625 215.143326 26792.740234 215.179291 370820.46875 217.158264 71745.78125 217.194168 46339.730469 224.128387 43484.960938 225.163773 129262.453125 226.143143 16867.699219 227.178864 107720.226562 229.158875 202235.296875 229.19429 131546.296875 231.174744 68764.273438 233.189682 8482.950195 237.162949 16216.969727 238.144775 37633.488281 239.179688 106477.617188 241.195404 63189.191406 243.174103 116187.953125 243.210587 93143.476562 245.189987 40960.839844 250.143982 20709.789062 251.179977 20309.300781 252.159393 65249.851562 253.194702 16384.640625 255.210098 19399.019531 257.190186 85153.882812 264.159088 21397.679688 265.194519 45599.320312 266.176605 42515.699219 267.211639 17150.919922 271.204193 9831.360352 278.17453 91640.390625 279.211243 18689.019531 280.190826 23849.080078 283.205627 9802.519531 292.190247 49555.660156 293.227692 11339.660156 294.205017 13999.330078 295.241058 31749.960938 297.221313 64710.640625 297.257843 54126.109375 304.190399 76100.351562 306.207458 53508.179688 311.238922 12203.099609 311.273376 45208.859375 318.206451 49563.050781 320.221619 17298.810547 321.228058 9608.05957 321.257416 547381.875 332.221283 53906.339844 339.268005 906926.875 396.289703 29896.960938 414.186279 22067.800781 414.30014 3942535.5 432.309937 39882.5 532.328979 53327.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016272142 PEPMASS=536.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Malonic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H45NO8/c1-16(4-9-24(32)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(38-27(37)14-25(33)34)10-11-28(17,2)22(19)13-23(31)29(20,21)3/h16-23,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17-,18-,19+,20-,21+,22+,23+,28+,29-/m1/s1 INCHIAUX=QBTDXMMAVUQVOJ-STGXITMJSA-N PUBMED=GDCA_BA.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272142 SCANS=777 53.204342 1765.699951 54.319759 1865.589966 67.054863 3546.159912 67.909737 1610.77002 69.923553 1735.469971 74.4291 1697.050049 76.036263 1824.890015 76.040092 20391.320312 79.054733 3319.189941 80.758102 1827.719971 81.07061 10172.429688 83.086098 3084.709961 84.081299 2161.560059 85.065392 2433.439941 86.096909 2117.360107 91.054573 5524.379883 92.551537 19438.019531 93.070427 10471.700195 95.086166 12837.94043 98.906281 1918.089966 105.070343 12860.169922 107.086037 16586.980469 109.10144 13512.959961 119.086037 16563.550781 121.101669 15310.200195 123.091957 13761.650391 123.11705 3687.310059 125.096443 2871.98999 125.860878 2188.27002 129.102356 4873.589844 131.085739 9300.570312 133.101059 14662.480469 135.116959 20815.460938 137.096146 3076.719971 143.085876 4786.689941 145.10112 12758.200195 147.117111 18970.359375 149.095993 2800.459961 149.132767 14262.700195 151.111481 2511.129883 152.106308 2043.170044 155.086136 2269.830078 157.101135 5857.089844 158.081345 14378.69043 159.11673 17871.029297 161.132553 15005.959961 163.111359 4121.220215 163.147827 3818.379883 169.100662 3890.179932 171.116562 6696.939941 173.093491 2001.77002 173.11824 2069.899902 173.131622 11884.780273 175.112839 3380.600098 175.14801 9161.660156 177.127884 10394.280273 183.116959 3870.639893 185.132446 10179.849609 187.147675 5648.720215 189.164383 4766.660156 197.133301 4576.609863 198.3311 2154.429932 199.148026 7213.959961 201.164017 13150.639648 203.143097 7486.060059 203.178848 3548.820068 205.159027 3302.879883 211.148468 15808.509766 212.128204 3113.449951 213.163544 9881.330078 215.179581 29515.759766 217.159012 3758.679932 217.196533 2205.0 225.163345 8783.929688 227.178772 8622.980469 229.159363 14253.580078 229.194351 9751.519531 231.174728 4113.52002 238.144272 2488.070068 239.179169 4605.569824 241.194901 6118.129883 243.174026 5180.830078 243.210571 6772.589844 245.190353 2331.570068 250.143753 3681.120117 252.15889 5442.22998 257.190277 4273.109863 265.194763 5467.709961 266.174774 3676.110107 278.175262 5396.430176 280.189575 2869.02002 292.188507 2739.629883 293.530304 2189.709961 295.240387 3754.159912 297.221649 2114.340088 297.25528 3917.689941 304.190125 6709.589844 306.205414 2868.929932 311.2771 2481.679932 318.203156 2660.939941 320.221588 2824.76001 321.25766 44245.550781 332.221466 3626.780029 339.268311 65896.953125 396.287506 3328.149902 405.592651 2274.459961 414.30011 161694.609375 414.34433 1876.76001 422.878143 2428.26001 432.31192 3093.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016272145 PEPMASS=536.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Malonic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H45NO8/c1-16(4-9-24(32)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(38-27(37)14-25(33)34)10-11-28(17,2)22(19)13-23(31)29(20,21)3/h16-23,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17-,18-,19+,20-,21+,22+,23+,28+,29-/m1/s1 INCHIAUX=QBTDXMMAVUQVOJ-STGXITMJSA-N PUBMED=GDCA_BA.mzML:scan:2837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272145 SCANS=778 51.690281 1963.98999 55.018509 1853.369995 58.0658 2983.310059 59.75256 1885.069946 67.05484 7045.450195 69.070419 2930.929932 70.01342 1964.300049 71.208763 1555.829956 76.036324 2331.870117 76.040092 32054.410156 79.054657 7209.419922 81.070534 16577.859375 83.086197 4959.370117 84.081306 7271.390137 86.097137 15172.910156 91.054626 6111.52002 92.54908 6833.370117 92.55529 4538.850098 93.07048 16713.419922 95.085953 21444.359375 105.07029 20060.390625 107.086014 26889.310547 109.101501 22591.0 112.075897 3040.790039 117.07032 2588.149902 119.085899 29272.599609 121.101402 24803.720703 123.081322 6120.540039 123.091888 62068.859375 123.116699 4856.209961 124.094917 7182.060059 125.095947 5182.240234 129.102325 27267.880859 130.065109 4096.470215 130.106064 2866.649902 131.085831 10711.660156 133.101257 29108.769531 135.080444 3594.959961 135.116928 26184.960938 137.096069 2492.610107 138.091003 3193.350098 143.085373 8633.360352 145.101151 24573.800781 146.05986 5145.709961 147.116669 31604.289062 149.09581 8808.469727 149.132523 21560.009766 151.112 3289.689941 153.591705 2113.310059 155.085159 5741.410156 156.06514 2228.689941 157.101471 11179.969727 158.081268 24500.460938 159.116928 28800.070312 161.132507 29295.220703 163.111038 5659.919922 163.147858 11322.990234 169.100708 10333.040039 171.116653 14637.80957 172.074936 2808.909912 173.132324 18023.119141 175.11142 6482.509766 175.148407 16809.689453 177.127426 11963.639648 177.162857 2597.98999 183.116837 7710.799805 183.541504 2222.72998 185.132523 16737.820312 187.111755 4867.390137 187.148621 16920.189453 189.126541 7370.140137 189.164062 8059.149902 191.142715 4684.310059 196.124756 3661.419922 197.132248 8319.820312 198.112457 4281.319824 199.148407 16011.549805 201.163864 22424.220703 203.142975 19978.400391 203.179443 6994.660156 205.157776 3341.590088 207.109879 2439.0 210.112198 3178.75 211.148117 29778.210938 212.127197 3256.810059 213.163605 14479.320312 215.144653 3512.030029 215.179306 41125.839844 217.158722 4614.839844 217.19429 5139.830078 224.127838 4478.709961 224.271332 2217.030029 224.970871 2581.040039 225.163483 15133.129883 227.178772 9087.179688 229.158752 24607.919922 229.193954 15651.179688 231.17337 9789.230469 239.178421 13489.320312 241.194733 7608.529785 243.175537 11565.870117 243.210602 10082.759766 245.189758 3467.030029 251.100449 3894.919922 251.179718 3468.629883 252.158218 5977.75 257.190948 6470.240234 264.157928 2557.01001 265.192719 3574.120117 266.174774 4467.430176 278.14743 4460.560059 278.174774 9460.269531 292.191345 4536.919922 295.243652 4533.839844 297.220642 6727.069824 297.256836 5876.569824 302.235413 2465.540039 304.18988 10029.429688 306.207611 6251.27002 308.220032 2247.26001 311.27124 5120.02002 318.205841 4618.640137 320.222015 4782.129883 321.222229 3524.899902 321.257599 59516.390625 332.219574 6273.47998 339.268036 96742.382812 339.299438 1626.77002 351.262329 14587.150391 357.279694 2790.110107 396.288818 4308.830078 414.30014 264631.6875 414.344696 2839.47998 465.291351 13441.570312 536.32782 3637.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016272147 PEPMASS=558.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Malonic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H45NO8/c1-16(4-9-24(32)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(38-27(37)14-25(33)34)10-11-28(17,2)22(19)13-23(31)29(20,21)3/h16-23,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17-,18-,19+,20-,21+,22+,23+,28+,29-/m1/s1 INCHIAUX=QBTDXMMAVUQVOJ-STGXITMJSA-N PUBMED=GDCA_BA.mzML:scan:2843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272147 SCANS=779 50.476791 10123.969727 57.130089 3092.0 58.065849 4098.029785 62.017731 2353.419922 79.250267 1694.699951 81.070351 2190.72998 82.551437 1687.410034 84.08152 12942.900391 86.096962 11007.679688 92.552528 13165.519531 95.0858 2216.719971 98.02166 2075.909912 105.070084 4453.439941 109.10141 4223.240234 112.075996 4249.240234 114.055092 5833.299805 119.085632 2212.600098 121.101341 3982.159912 123.091942 57575.28125 124.095123 3805.929932 127.000137 2319.969971 127.078011 3451.040039 127.086761 50628.921875 129.10231 27401.289062 131.085678 2436.669922 135.116302 2541.340088 145.100372 2168.850098 147.117386 2609.02002 150.268707 2232.909912 156.149078 4106.709961 157.100006 2787.389893 159.116547 4246.200195 161.131821 3309.899902 167.081482 61117.71875 183.11499 2593.98999 184.107773 3449.199951 185.132339 4781.629883 195.081726 1947.880005 211.148804 4288.089844 213.163467 3648.02002 214.570587 2241.129883 215.178741 3516.120117 225.164948 2541.48999 227.179672 2938.330078 295.241028 8166.459961 297.257935 2575.439941 321.257446 10501.05957 339.268066 9413.450195 368.293823 4511.580078 373.069366 2018.609985 394.269257 2042.800049 396.290192 23821.519531 409.5979 2374.100098 414.299377 4791.259766 436.28067 2974.5 454.22702 3900.689941 454.292572 198038.515625 454.348267 3488.310059 454.425446 2532.22998 487.397919 3289.659912 514.173523 44377.109375 514.310059 11377.740234 522.365479 7131.689941 553.77301 2248.889893 558.165588 47028.359375 558.301758 38706.03125 578.828003 2174.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016272148 PEPMASS=706.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H61NO9S/c1-24(12-15-31(39)37-20-21-47(43,44)45)27-13-14-28-34-29(17-19-36(27,28)3)35(2)18-16-26(22-25(35)23-30(34)38)46-33(42)11-9-7-5-4-6-8-10-32(40)41/h24-30,34,38H,4-23H2,1-3H3,(H,37,39)(H,40,41)(H,43,44,45)/t24-,25+,26-,27-,28+,29+,30-,34+,35+,36-/m1/s1 INCHIAUX=CSJYOESDUCLLCK-ZUEUFLJRSA-N PUBMED=TCDCA_BA.mzML:scan:2987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272148 SCANS=780 54.02932 27364.820312 56.0303 2709.709961 61.46957 2756.719971 62.830841 2073.040039 64.547798 2290.689941 64.597717 3123.590088 81.434227 2215.159912 84.081177 2611.280029 86.097023 6024.859863 88.530037 2283.389893 92.080887 2255.47998 92.55246 8827.55957 102.619164 2532.189941 104.016083 2555.959961 107.085564 2815.97998 111.635971 2646.47998 123.092072 17192.5 129.102646 8130.330078 130.977356 4812.169922 131.085251 3886.419922 147.979828 3343.26001 148.003922 657771.0625 148.028336 3212.419922 149.132416 2575.27002 156.150162 4761.950195 161.134094 3101.899902 166.014816 4187.129883 177.127884 2627.409912 186.023727 2555.77002 225.091995 2017.609985 225.10965 103293.5625 225.132278 4021.360107 321.260071 6550.910156 339.267914 6863.330078 361.249664 36826.691406 364.282104 134184.125 365.285553 130325.210938 468.257416 5076.129883 486.264801 504389.84375 487.269806 4657.879883 504.275238 65083.640625 522.286987 4051.459961 562.386353 10869.709961 563.370605 30469.119141 581.381287 43702.738281 670.37384 6069.720215 688.382812 16352.549805 706.393616 3315.51001 718.821533 3399.22998 732.902527 3048.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016272152 PEPMASS=701.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H61NO9S/c1-24(12-15-31(39)37-20-21-47(43,44)45)27-13-14-28-34-29(17-19-36(27,28)3)35(2)18-16-26(22-25(35)23-30(34)38)46-33(42)11-9-7-5-4-6-8-10-32(40)41/h24-30,34,38H,4-23H2,1-3H3,(H,37,39)(H,40,41)(H,43,44,45)/t24-,25+,26-,27-,28+,29+,30-,34+,35+,36-/m1/s1 INCHIAUX=CSJYOESDUCLLCK-ZUEUFLJRSA-N PUBMED=TCDCA_BA.mzML:scan:2989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272152 SCANS=781 51.584259 16764.949219 51.586922 147675.296875 55.055092 21395.509766 58.990768 4854.919922 60.072029 6337.02002 60.422249 4687.310059 65.9104 6226.560059 67.055206 42069.660156 69.070663 21461.019531 79.055054 44910.308594 81.070641 121364.617188 83.049789 13762.259766 83.086273 46255.660156 85.065529 30382.259766 91.05471 54484.820312 92.5485 14502.929688 92.554283 12344.450195 93.065041 10482.799805 93.070488 123700.421875 95.049988 9150.889648 95.080391 9403.410156 95.086151 160289.765625 97.065338 13059.959961 97.101692 15305.320312 101.916283 5735.919922 105.070297 116338.351562 107.085953 202845.1875 108.011742 45869.070312 109.06514 10562.009766 109.101723 140979.0625 111.080841 8518.820312 111.117401 7278.709961 116.069237 11685.709961 117.070152 26853.369141 119.085854 197735.625 120.806419 6192.279785 121.101463 236187.078125 123.080704 10914.5 123.091972 8927.669922 123.116997 36223.210938 125.096413 20788.349609 126.022186 1095992.5 129.069977 13631.910156 129.102921 6467.259766 131.085724 89791.320312 133.091248 12567.580078 133.101334 272277.15625 135.080368 13091.25 135.109146 5135.379883 135.116898 208893.171875 137.096466 35950.089844 137.131866 6437.040039 138.132584 5396.399902 139.111679 45698.730469 143.085312 34182.730469 145.101349 184575.3125 147.079544 6331.620117 147.116943 253335.609375 149.096268 28983.789062 149.132584 181473.171875 151.112152 27599.400391 155.085449 19457.130859 156.054672 7566.779785 157.101044 52517.640625 159.116928 217292.21875 161.096405 19316.859375 161.132507 276891.3125 163.111862 91611.882812 163.14798 79362.21875 164.037415 8770.769531 165.128403 7525.640137 169.101669 32966.898438 171.117126 48039.898438 173.132477 100989.023438 175.112335 66898.703125 175.148178 237425.390625 177.127426 135786.984375 177.163666 14142.889648 180.032532 10164.839844 183.117065 32199.080078 185.117783 12991.740234 185.132416 98240.773438 187.11203 10291.549805 187.148331 106373.59375 189.127792 62991.75 189.163849 151172.953125 191.143005 45017.058594 196.125565 9112.009766 197.132767 23338.820312 199.147934 68198.8125 201.132782 10059.480469 201.163834 641458.375 203.12793 152567.46875 203.143967 34503.089844 203.17926 67641.15625 205.159073 14621.709961 206.048645 15750.879883 208.043716 16248.030273 208.063797 359004.5625 209.132507 9054.589844 211.148132 113989.796875 213.163879 59829.558594 215.143951 19907.769531 215.179428 368672.96875 217.158875 36893.949219 217.195786 23892.060547 218.146423 6669.299805 222.079422 38947.980469 225.163177 37477.320312 227.178787 36462.820312 229.159164 75801.882812 229.194534 53343.441406 231.17453 37151.988281 234.078781 21633.359375 236.095993 10541.200195 239.179214 51112.25 241.194534 27344.869141 243.174286 32451.349609 243.210663 73343.34375 245.190186 11265.150391 248.095932 26139.970703 250.109207 13377.889648 251.180237 12881.959961 253.193817 9655.620117 254.202484 13509.910156 255.210175 11625.580078 257.190582 57842.449219 257.225586 11217.80957 260.094116 12695.709961 262.11084 76751.546875 264.126099 8225.25 265.195648 20410.919922 274.109985 33221.730469 276.126678 41732.671875 279.211273 16204.870117 283.20578 9658.169922 288.126373 103121.273438 290.142242 20066.990234 295.24231 11922.540039 297.256989 45437.96875 300.127441 39877.011719 302.142151 96243.867188 302.680969 6929.990234 311.274017 17077.529297 314.143097 67423.5625 316.157623 34950.300781 321.257599 209830.125 328.157837 51647.941406 330.173309 15359.200195 339.226471 15571.879883 339.268311 522244.875 342.173645 49244.398438 354.172821 63102.941406 356.190155 32958.921875 368.18924 43781.429688 370.203491 14882.549805 382.204651 83427.28125 384.220764 7714.160156 408.215698 7816.240234 446.269531 29064.720703 462.268616 9377.410156 464.28299 2821495.0 464.417786 16875.830078 465.286652 22745.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016272155 PEPMASS=636.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51NO9S/c1-19(7-10-26(34)32-15-16-42(38,39)40)22-8-9-23-29-24(12-14-31(22,23)3)30(2)13-11-21(17-20(30)18-25(29)33)41-28(37)6-4-5-27(35)36/h19-25,29,33H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,38,39,40)/t19-,20+,21-,22-,23+,24+,25-,29+,30+,31-/m1/s1 INCHIAUX=PSTJPMPRMSHCLW-RDZBUHHQSA-N PUBMED=TCDCA_BA.mzML:scan:2727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272155 SCANS=782 54.02911 4178.910156 59.320091 2039.540039 92.548569 2130.340088 92.553673 3615.179932 100.060043 2061.429932 123.091759 10714.400391 147.1577 2118.590088 148.003922 82428.84375 155.031143 8941.719727 349.045807 2421.709961 361.250061 3419.26001 440.720428 2502.100098 486.264282 75883.070312 493.290771 5876.399902 504.268524 3943.649902 511.299469 6876.330078 618.301453 6366.790039 636.320312 2932.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016272159 PEPMASS=631.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51NO9S/c1-19(7-10-26(34)32-15-16-42(38,39)40)22-8-9-23-29-24(12-14-31(22,23)3)30(2)13-11-21(17-20(30)18-25(29)33)41-28(37)6-4-5-27(35)36/h19-25,29,33H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,38,39,40)/t19-,20+,21-,22-,23+,24+,25-,29+,30+,31-/m1/s1 INCHIAUX=PSTJPMPRMSHCLW-RDZBUHHQSA-N PUBMED=TCDCA_BA.mzML:scan:2720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272159 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272159 SCANS=783 51.586819 48869.230469 53.58041 1796.199951 55.05505 8179.640137 60.289989 2322.399902 65.011597 2013.410034 67.054863 10169.929688 69.070534 5999.689941 74.096817 2480.51001 79.054771 8614.509766 81.070618 36350.859375 83.086014 10855.160156 85.065262 11040.580078 87.044792 17319.740234 91.049751 2276.870117 91.054741 15598.339844 92.550461 25173.710938 93.07045 30951.689453 95.086029 45570.359375 105.070328 39500.210938 107.085938 46590.21875 107.092552 5081.52002 108.011627 12334.0 109.101669 34962.050781 115.039299 45228.699219 116.069 3634.100098 117.070053 5880.700195 119.0858 49685.390625 121.101433 59667.179688 123.080513 5382.129883 123.11721 12600.400391 125.096062 5111.419922 126.022141 331997.90625 126.029579 4719.069824 129.06987 3615.969971 131.08577 29227.460938 133.0495 29866.029297 133.101227 73801.15625 135.0802 2491.72998 135.116867 61034.578125 137.096161 11376.769531 143.085587 9333.889648 145.101303 58688.691406 147.105484 5027.720215 147.116898 80769.171875 149.096329 6713.220215 149.132523 60930.46875 149.144394 4025.550049 151.111771 5848.330078 155.085129 4093.449951 157.101242 16111.429688 159.116745 63919.21875 161.095871 4213.100098 161.132523 78724.601562 163.111816 26836.480469 163.147964 26601.960938 169.100815 8055.339844 171.116577 13854.269531 173.095306 4212.390137 173.132446 29484.419922 175.111786 17822.550781 175.14801 71254.03125 177.127396 44420.851562 177.1633 4471.660156 180.032104 2636.050049 183.116684 11006.519531 185.117752 3637.350098 185.132782 31103.869141 187.148178 31699.019531 189.12767 18632.679688 189.163727 43252.011719 191.142776 11372.870117 197.131882 10537.209961 199.148178 21100.810547 201.163727 180004.171875 203.143417 14091.610352 203.179947 20647.810547 205.158447 4002.159912 206.047638 5147.709961 208.063858 106254.289062 211.148102 29271.109375 213.163498 19944.349609 215.147522 3997.379883 215.179398 118734.507812 217.15863 10080.259766 217.194595 6951.459961 222.079453 9285.629883 225.163803 14298.820312 227.179352 14038.129883 229.158615 28824.529297 229.194916 19024.910156 231.174408 8032.109863 234.079437 7992.450195 236.095428 4413.600098 239.179337 15180.639648 241.194366 8025.879883 243.173538 14077.469727 243.210632 22139.669922 245.189087 3178.179932 248.095901 4809.839844 250.111954 3074.870117 255.208481 3046.179932 257.190338 19495.849609 260.094818 4532.22998 262.110748 19047.519531 265.194824 7576.640137 274.110687 6148.629883 276.124146 12095.150391 286.109802 3380.02002 288.126648 33289.558594 290.141998 6156.629883 297.224457 3073.840088 297.257904 11405.179688 300.126556 12525.660156 302.141876 24928.429688 311.237579 3651.120117 311.272247 4304.399902 314.142578 12921.69043 316.15863 12086.849609 321.257599 66126.15625 328.159546 14253.339844 330.17334 6486.52002 339.268158 137380.78125 340.271149 2867.73999 342.173828 11184.549805 354.172821 22049.5 356.189575 12323.099609 368.187592 13313.629883 370.206329 6139.399902 382.204742 24136.070312 464.282837 929524.6875 465.285645 4273.580078 510.659821 2735.199951 596.027161 2657.459961 630.197266 3385.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016272171 PEPMASS=659.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H55NO9S/c1-21(9-12-28(36)34-17-18-44(40,41)42)24-10-11-25-31-26(14-16-33(24,25)3)32(2)15-13-23(19-22(32)20-27(31)35)43-30(39)8-6-4-5-7-29(37)38/h21-27,31,35H,4-20H2,1-3H3,(H,34,36)(H,37,38)(H,40,41,42)/t21-,22+,23-,24-,25+,26+,27-,31+,32+,33-/m1/s1 INCHIAUX=IHXRCIKEZUAVCB-XRLFVJMZSA-N PUBMED=TCDCA_BA.mzML:scan:2839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272171 SCANS=784 51.036411 1987.199951 51.58427 5708.339844 51.586899 52544.359375 51.921589 2009.25 54.26078 1926.630005 55.055061 9090.629883 55.5144 2822.350098 58.104031 2145.620117 66.386864 2388.629883 67.054932 10664.490234 67.058121 2246.090088 67.210747 2511.030029 69.070709 16688.220703 79.054932 13689.959961 81.07058 41194.441406 82.675697 2609.159912 83.086067 11504.530273 84.08139 3294.860107 85.065498 6779.620117 86.097313 3514.879883 86.408363 2468.840088 91.054733 20138.550781 92.54763 4609.240234 92.553917 14906.089844 93.070473 35613.019531 95.086067 55709.851562 97.065193 4684.640137 105.070297 51030.011719 107.085991 66715.84375 108.011757 14989.589844 109.065247 5889.100098 109.101639 38367.230469 109.985733 2501.459961 111.080833 2751.530029 115.075943 3867.040039 116.069519 3515.01001 117.070183 8874.30957 119.085823 70030.273438 121.094543 2217.909912 121.101433 70418.773438 123.080391 3313.909912 123.091782 7470.939941 123.116951 14430.879883 125.096283 8173.660156 126.022118 369485.125 129.069962 3719.929932 129.102631 9919.459961 131.085526 31952.660156 133.101303 78941.507812 135.080475 2887.98999 135.108734 2228.959961 135.116867 73369.476562 135.127335 2824.320068 137.096222 11922.769531 143.070374 44551.429688 143.085388 10243.299805 145.101151 59558.019531 145.11171 4427.319824 147.105377 5532.299805 147.116867 91117.90625 147.443481 3131.850098 149.095947 12930.830078 149.132599 68295.351562 151.112213 7791.700195 155.08548 5734.22998 156.149185 2856.439941 157.101425 19651.970703 159.11673 69715.96875 161.080856 61558.910156 161.094986 3834.080078 161.118942 5138.97998 161.132385 91469.9375 163.111633 34622.289062 163.147766 26495.710938 169.101608 10874.75 171.116714 14373.129883 173.132706 28125.210938 175.112274 19989.25 175.147995 80251.46875 177.127274 42090.28125 177.163849 5394.060059 183.116776 9746.410156 185.132309 32490.529297 187.148224 30644.869141 189.127716 15410.910156 189.163818 44930.671875 191.143539 12719.259766 197.132874 12324.620117 199.147888 24241.869141 201.163742 210767.359375 203.143051 11914.570312 203.179581 22076.720703 208.043777 4658.310059 208.063751 124109.15625 211.148041 33136.5 213.16394 28855.679688 215.144257 7863.060059 215.17926 130349.296875 217.159103 12087.110352 217.195389 8168.609863 222.07933 12149.139648 225.163132 18688.660156 227.179443 17215.099609 229.158401 30678.910156 229.194199 19700.230469 231.173569 12707.379883 234.080276 6566.819824 236.09549 3881.090088 239.179245 21407.679688 241.195038 8448.330078 243.173706 17435.519531 243.21048 29531.310547 245.189957 3947.560059 248.094696 7662.259766 253.196136 4370.080078 254.20488 5813.560059 257.190277 20592.300781 260.096893 4275.560059 262.110382 17718.359375 265.195526 6600.319824 274.111176 12323.820312 276.126251 14643.070312 279.210449 4902.700195 288.126648 39116.769531 290.143005 5969.490234 297.257294 7452.580078 300.125763 12818.740234 302.141663 28163.539062 306.030304 3015.330078 311.27182 3691.590088 314.140808 24410.460938 316.157349 13840.200195 321.257416 78879.351562 328.157715 16005.730469 330.171295 6435.919922 339.226135 5960.709961 339.268158 163057.671875 342.173889 15197.269531 354.172974 25885.949219 356.189331 11214.990234 368.187317 19769.509766 370.20459 5353.890137 382.204224 28452.279297 396.218292 4349.879883 446.272247 17410.529297 464.282776 1015896.4375 464.41745 5976.97998 465.285126 4593.049805 466.28421 3525.879883 549.299988 3280.179932 560.115723 3154.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016272174 PEPMASS=622.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO9S/c1-18(4-7-25(33)31-14-15-41(37,38)39)21-5-6-22-28-23(11-13-30(21,22)3)29(2)12-10-20(16-19(29)17-24(28)32)40-27(36)9-8-26(34)35/h18-24,28,32H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,37,38,39)/t18-,19+,20-,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=GJJZELPIARFWQL-VHFUGAGJSA-N PUBMED=TCDCA_BA.mzML:scan:2510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272174 SCANS=785 54.029202 6397.390137 76.411583 1762.339966 92.553139 16795.789062 141.015594 18767.740234 147.991135 2807.459961 148.003845 165315.40625 159.115906 2087.97998 178.001312 2033.780029 180.00235 2554.77002 185.102356 2458.570068 232.189423 1909.26001 361.249451 5746.080078 479.276123 9369.320312 486.264679 116665.84375 486.316803 1419.640015 497.287354 11411.959961 522.272766 3489.610107 573.488098 2463.26001 604.291504 22691.220703 622.300903 3742.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016272177 PEPMASS=617.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO9S/c1-18(4-7-25(33)31-14-15-41(37,38)39)21-5-6-22-28-23(11-13-30(21,22)3)29(2)12-10-20(16-19(29)17-24(28)32)40-27(36)9-8-26(34)35/h18-24,28,32H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,37,38,39)/t18-,19+,20-,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=GJJZELPIARFWQL-VHFUGAGJSA-N PUBMED=TCDCA_BA.mzML:scan:2505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272177 SCANS=786 51.58424 8539.070312 51.586922 72356.84375 51.773609 2340.530029 55.055229 9274.089844 62.17868 2676.879883 67.055 16382.759766 69.070511 10486.650391 72.283981 2761.22998 74.373413 2959.429932 76.900436 2714.97998 78.12072 3091.449951 79.054947 17612.199219 81.07061 57791.46875 83.086311 20657.849609 83.09021 3166.969971 85.065269 16548.439453 88.554489 2541.459961 91.054657 21621.880859 92.551773 7837.689941 93.070442 57567.261719 95.081337 1882.630005 95.086037 79181.179688 95.092178 3261.090088 97.10173 4737.870117 101.023804 48383.371094 105.070328 59541.71875 107.085953 97901.671875 108.012009 21853.759766 109.065437 4517.180176 109.101662 59574.621094 111.080238 3612.669922 116.068718 3838.889893 117.070442 10738.969727 119.034142 20291.679688 119.072617 3293.560059 119.077721 6168.830078 119.085747 96796.09375 121.094704 1906.390015 121.101387 92790.453125 123.080566 6023.069824 123.116707 18926.210938 125.096291 8330.679688 126.022141 557185.9375 128.063354 3236.560059 129.06987 6491.330078 131.085693 39797.949219 133.101242 121271.070312 135.080948 6188.149902 135.116852 112911.578125 137.096375 19223.800781 138.021973 2698.469971 139.111404 3271.5 143.085953 19599.710938 145.101303 92250.296875 147.116852 132886.421875 149.096191 14933.030273 149.132553 103380.320312 151.111984 12356.339844 155.085693 8476.0 157.101181 22510.320312 159.116882 102742.429688 161.095963 7905.419922 161.132477 132251.796875 161.146332 3496.959961 163.111679 45704.160156 163.147812 34751.199219 165.127762 3826.209961 169.101303 13229.929688 171.11673 24181.439453 173.096054 3455.840088 173.132446 46244.679688 175.112106 31665.080078 175.148056 121481.523438 177.127243 63123.320312 177.164093 7698.790039 180.033844 3427.290039 183.117294 13185.30957 185.132446 50990.03125 186.140442 4477.22998 187.112686 4920.950195 187.148163 47119.378906 189.128036 31472.400391 189.163803 78515.453125 191.142426 19870.330078 194.048462 3447.590088 196.124359 3186.830078 197.132278 13611.169922 199.147934 36509.300781 201.163788 290175.28125 203.142471 20836.279297 203.179169 38904.851562 203.196411 3319.540039 205.15834 4150.0 206.04895 3481.439941 208.043503 6088.180176 208.063797 196251.75 208.084717 5147.629883 211.148056 48466.160156 213.163925 31259.650391 215.145905 6333.140137 215.162598 2487.72998 215.179367 201135.734375 217.158218 16860.169922 217.194504 8592.509766 222.079697 17381.589844 225.163803 25664.060547 227.179138 23145.099609 229.158798 38802.308594 229.193695 26441.279297 231.17511 16008.389648 234.079575 9527.150391 236.0952 7769.879883 239.179306 24996.099609 241.194931 14086.44043 243.174026 25287.75 243.211029 35861.03125 245.189697 6102.160156 248.095566 14898.849609 251.179031 8189.560059 253.195694 5208.509766 254.20343 6358.77002 255.210434 5705.319824 257.189667 27526.949219 257.219879 3909.030029 260.094513 6439.52002 262.110779 32133.519531 264.126556 3835.02002 265.194855 10361.0 274.110687 14800.200195 276.125427 19806.019531 279.210907 5166.470215 283.205383 4111.700195 286.110413 3752.649902 288.126526 54550.460938 290.142212 9928.80957 293.225739 5030.740234 295.242188 7154.790039 297.224304 6012.080078 297.257965 19388.259766 300.126526 18622.029297 302.141937 45624.621094 304.157471 3394.310059 311.237732 3027.689941 311.274597 7132.120117 314.142517 22649.539062 316.157654 20510.109375 321.257446 116042.15625 328.157654 16724.119141 330.173096 9800.570312 339.268066 244322.8125 342.172974 16848.730469 344.188965 5292.759766 354.172943 36932.199219 356.187195 18928.859375 368.189911 14081.969727 370.204102 6672.180176 382.204773 34865.5 384.216156 4781.379883 408.219025 4987.5 446.27478 7033.189941 464.282837 1420221.75 464.420715 10153.459961 465.285034 3741.719971 540.247375 3432.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016272180 PEPMASS=687.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 6) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H59NO9S/c1-23(11-14-30(38)36-19-20-46(42,43)44)26-12-13-27-33-28(16-18-35(26,27)3)34(2)17-15-25(37)21-24(34)22-29(33)45-32(41)10-8-6-4-5-7-9-31(39)40/h23-29,33,37H,4-22H2,1-3H3,(H,36,38)(H,39,40)(H,42,43,44)/t23-,24+,25-,26-,27+,28+,29-,33+,34+,35-/m1/s1 INCHIAUX=GWJVQHJVGASERG-HCNVZYGOSA-N PUBMED=TCDCA_BA.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272180 SCANS=787 51.584339 6703.149902 51.586929 68695.90625 54.530602 2471.879883 55.055149 9995.870117 58.913071 2850.48999 67.055069 17459.990234 69.070587 6540.52002 73.27272 2956.52002 79.054939 14548.620117 81.070618 44003.96875 83.086319 16328.820312 85.065407 9989.209961 86.096947 3381.159912 91.054863 21284.330078 92.55127 40114.328125 93.07045 46155.578125 95.049606 3459.070068 95.080322 5882.879883 95.086067 74397.90625 97.101517 13066.879883 105.070343 50365.308594 107.085999 79535.539062 107.093307 4633.589844 108.011703 18704.460938 109.065628 6470.25 109.101471 53131.71875 111.080803 3927.889893 111.30027 3063.98999 116.069412 5723.680176 117.070099 9724.759766 119.085838 74357.671875 121.101448 79234.34375 123.081734 7661.509766 123.091972 26401.699219 123.117142 14160.5 125.096298 27056.970703 126.022179 455448.84375 129.070343 8159.779785 129.102432 14790.049805 131.085678 35517.640625 133.101334 102141.796875 135.080826 7778.370117 135.116943 79397.867188 137.096252 15956.870117 143.085648 17408.789062 145.101181 65799.679688 147.116806 109011.617188 149.095978 7905.580078 149.132568 75965.921875 149.144394 3926.76001 151.112183 11468.400391 155.084778 4706.899902 157.101532 20794.630859 159.106384 2282.350098 159.116928 83744.90625 159.130615 4557.330078 161.096542 5166.390137 161.132507 109034.609375 163.111832 37934.738281 163.148193 35824.28125 165.127762 4497.580078 169.101364 13007.570312 171.101868 11397.339844 171.117233 14409.219727 173.132355 38366.859375 175.112137 27569.390625 175.148087 99938.351562 177.127319 56049.378906 177.163605 8904.950195 183.11731 8322.599609 185.132355 46282.828125 187.112915 5801.0 187.148209 38815.890625 189.112396 62485.359375 189.127914 26354.140625 189.163757 59531.441406 191.143326 13525.129883 197.133163 12866.709961 199.148468 33628.011719 201.14772 5044.709961 201.163773 267335.15625 203.143219 20123.289062 203.179169 25548.390625 205.158295 7168.410156 208.063828 155090.8125 211.147781 42443.519531 213.163544 33932.609375 215.143936 10811.969727 215.179382 170606.59375 217.158966 14172.009766 217.195755 9311.019531 222.079712 13269.240234 225.16394 17375.439453 227.178986 20846.970703 229.158737 37864.269531 229.194229 24681.150391 231.173828 16687.660156 234.079254 8841.849609 236.09375 7886.149902 239.179291 26777.919922 241.195114 7226.220215 243.174011 19944.919922 243.210495 28490.849609 245.19072 5616.529785 248.094879 11353.799805 250.110184 3782.560059 251.17984 5050.25 254.204224 5010.209961 255.210526 4555.339844 257.190125 26646.089844 257.227386 4349.490234 260.093597 5842.759766 262.11142 27436.949219 265.194611 11273.94043 271.731506 3632.449951 274.111023 13114.049805 276.12616 16231.169922 283.207062 3594.52002 288.126617 39130.339844 290.142883 9558.179688 297.25766 14504.910156 300.126007 17345.060547 302.141724 37137.390625 304.160553 3896.48999 311.273163 8190.839844 314.142059 25467.449219 316.157135 16469.199219 321.257263 95680.289062 322.05896 3732.51001 328.15976 21150.759766 330.174438 6495.009766 339.268158 211293.78125 340.158905 4685.27002 342.174805 25332.050781 342.448242 3569.350098 344.191711 4308.830078 354.172455 27551.320312 356.188538 16202.209961 368.187256 16936.429688 370.204895 5708.899902 382.20462 34551.519531 426.953339 3469.689941 446.273895 14942.75 462.272278 4670.959961 464.282928 1331273.625 466.954681 3706.27002 547.664673 4001.100098 718.717773 5396.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016272183 PEPMASS=687.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 6) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H59NO9S/c1-23(11-14-30(38)36-19-20-46(42,43)44)26-12-13-27-33-28(16-18-35(26,27)3)34(2)17-15-25(21-24(34)22-29(33)37)45-32(41)10-8-6-4-5-7-9-31(39)40/h23-29,33,37H,4-22H2,1-3H3,(H,36,38)(H,39,40)(H,42,43,44)/t23-,24+,25-,26-,27+,28+,29-,33+,34+,35-/m1/s1 INCHIAUX=UCPRIDXRDFDYFX-HCNVZYGOSA-N PUBMED=TCDCA_BA.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272183 SCANS=788 51.584339 6703.149902 51.586929 68695.90625 54.530602 2471.879883 55.055149 9995.870117 58.913071 2850.48999 67.055069 17459.990234 69.070587 6540.52002 73.27272 2956.52002 79.054939 14548.620117 81.070618 44003.96875 83.086319 16328.820312 85.065407 9989.209961 86.096947 3381.159912 91.054863 21284.330078 92.55127 40114.328125 93.07045 46155.578125 95.049606 3459.070068 95.080322 5882.879883 95.086067 74397.90625 97.101517 13066.879883 105.070343 50365.308594 107.085999 79535.539062 107.093307 4633.589844 108.011703 18704.460938 109.065628 6470.25 109.101471 53131.71875 111.080803 3927.889893 111.30027 3063.98999 116.069412 5723.680176 117.070099 9724.759766 119.085838 74357.671875 121.101448 79234.34375 123.081734 7661.509766 123.091972 26401.699219 123.117142 14160.5 125.096298 27056.970703 126.022179 455448.84375 129.070343 8159.779785 129.102432 14790.049805 131.085678 35517.640625 133.101334 102141.796875 135.080826 7778.370117 135.116943 79397.867188 137.096252 15956.870117 143.085648 17408.789062 145.101181 65799.679688 147.116806 109011.617188 149.095978 7905.580078 149.132568 75965.921875 149.144394 3926.76001 151.112183 11468.400391 155.084778 4706.899902 157.101532 20794.630859 159.106384 2282.350098 159.116928 83744.90625 159.130615 4557.330078 161.096542 5166.390137 161.132507 109034.609375 163.111832 37934.738281 163.148193 35824.28125 165.127762 4497.580078 169.101364 13007.570312 171.101868 11397.339844 171.117233 14409.219727 173.132355 38366.859375 175.112137 27569.390625 175.148087 99938.351562 177.127319 56049.378906 177.163605 8904.950195 183.11731 8322.599609 185.132355 46282.828125 187.112915 5801.0 187.148209 38815.890625 189.112396 62485.359375 189.127914 26354.140625 189.163757 59531.441406 191.143326 13525.129883 197.133163 12866.709961 199.148468 33628.011719 201.14772 5044.709961 201.163773 267335.15625 203.143219 20123.289062 203.179169 25548.390625 205.158295 7168.410156 208.063828 155090.8125 211.147781 42443.519531 213.163544 33932.609375 215.143936 10811.969727 215.179382 170606.59375 217.158966 14172.009766 217.195755 9311.019531 222.079712 13269.240234 225.16394 17375.439453 227.178986 20846.970703 229.158737 37864.269531 229.194229 24681.150391 231.173828 16687.660156 234.079254 8841.849609 236.09375 7886.149902 239.179291 26777.919922 241.195114 7226.220215 243.174011 19944.919922 243.210495 28490.849609 245.19072 5616.529785 248.094879 11353.799805 250.110184 3782.560059 251.17984 5050.25 254.204224 5010.209961 255.210526 4555.339844 257.190125 26646.089844 257.227386 4349.490234 260.093597 5842.759766 262.11142 27436.949219 265.194611 11273.94043 271.731506 3632.449951 274.111023 13114.049805 276.12616 16231.169922 283.207062 3594.52002 288.126617 39130.339844 290.142883 9558.179688 297.25766 14504.910156 300.126007 17345.060547 302.141724 37137.390625 304.160553 3896.48999 311.273163 8190.839844 314.142059 25467.449219 316.157135 16469.199219 321.257263 95680.289062 322.05896 3732.51001 328.15976 21150.759766 330.174438 6495.009766 339.268158 211293.78125 340.158905 4685.27002 342.174805 25332.050781 342.448242 3569.350098 344.191711 4308.830078 354.172455 27551.320312 356.188538 16202.209961 368.187256 16936.429688 370.204895 5708.899902 382.20462 34551.519531 426.953339 3469.689941 446.273895 14942.75 462.272278 4670.959961 464.282928 1331273.625 466.954681 3706.27002 547.664673 4001.100098 718.717773 5396.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016272186 PEPMASS=715.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H63NO9S/c1-25(13-16-32(40)38-21-22-48(44,45)46)28-14-15-29-35-30(18-20-37(28,29)3)36(2)19-17-27(23-26(36)24-31(35)39)47-34(43)12-10-8-6-4-5-7-9-11-33(41)42/h25-31,35,39H,4-24H2,1-3H3,(H,38,40)(H,41,42)(H,44,45,46)/t25-,26+,27-,28-,29+,30+,31-,35+,36+,37-/m1/s1 INCHIAUX=HQBVBOMQHUYHOQ-UMTNMCFVSA-N PUBMED=TCDCA_BA.mzML:scan:3541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272186 SCANS=789 51.58683 18917.179688 54.230179 1815.530029 55.538109 2015.540039 57.041809 2239.580078 67.055153 4183.580078 76.983063 2379.610107 79.055 4737.459961 81.070541 13079.469727 83.085983 3777.280029 85.06543 3387.439941 91.054733 6703.089844 92.54847 15424.709961 92.555054 12229.019531 93.070587 12466.839844 95.086166 17257.630859 95.819839 2373.790039 105.070328 16833.220703 107.085678 20611.949219 108.011749 5123.810059 109.102043 12881.459961 114.882423 2296.590088 117.070137 2735.5 119.085762 22357.429688 121.101288 23652.529297 123.081146 2765.100098 123.09156 5529.549805 123.117592 4275.290039 126.012833 5038.180176 126.022186 123799.679688 129.06897 2530.290039 129.102554 3170.25 131.085739 14077.889648 133.101166 30098.75 135.117218 26986.519531 137.096268 2988.919922 137.925674 2978.209961 143.085556 3392.189941 145.101593 19732.240234 147.116791 30697.470703 149.132492 18732.109375 153.126328 3185.360107 157.101242 7348.580078 159.116791 22038.949219 161.132645 30724.640625 163.111984 11445.169922 163.148636 5136.060059 169.100998 3548.679932 171.116821 3665.100098 173.132965 12712.860352 175.112091 7408.799805 175.148178 33002.949219 177.127609 14708.980469 177.16452 3447.689941 183.116516 4650.589844 185.132584 10525.80957 186.859344 2517.370117 187.148438 13907.820312 189.127808 7473.0 189.163803 18876.679688 191.143097 4256.319824 197.132507 5191.819824 199.148178 9009.160156 201.163879 72066.453125 201.181793 4697.049805 203.144012 4946.640137 203.179932 6188.370117 206.048508 2890.219971 208.063873 49155.058594 211.148315 13611.919922 213.163818 9931.929688 215.179459 51424.910156 217.14299 18258.009766 222.079117 2967.429932 225.163177 5632.649902 227.179947 5611.259766 229.159073 11079.219727 229.195145 7429.180176 231.174942 5042.009766 234.079407 4561.709961 239.179459 8814.490234 243.174927 6017.799805 243.20993 4454.839844 257.189789 8053.290039 262.111084 7001.839844 274.111023 4178.22998 279.211212 3439.209961 288.126556 10806.379883 297.258911 3447.560059 300.124664 3518.149902 302.142303 11033.509766 314.142517 9423.049805 316.157349 6755.169922 320.041199 2899.800049 321.257935 26093.599609 328.158234 5607.759766 339.268646 57283.910156 342.174835 3694.350098 354.173309 6589.97998 356.189148 4517.490234 368.189484 5045.759766 382.201508 4433.890137 398.342987 2928.02002 464.282959 371310.375 465.27951 4171.950195 718.724976 2857.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016272189 PEPMASS=715.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H63NO9S/c1-25(13-16-32(40)38-21-22-48(44,45)46)28-14-15-29-35-30(18-20-37(28,29)3)36(2)19-17-27(39)23-26(36)24-31(35)47-34(43)12-10-8-6-4-5-7-9-11-33(41)42/h25-31,35,39H,4-24H2,1-3H3,(H,38,40)(H,41,42)(H,44,45,46)/t25-,26+,27-,28-,29+,30+,31-,35+,36+,37-/m1/s1 INCHIAUX=GXUYOPZRILDVGH-UMTNMCFVSA-N PUBMED=TCDCA_BA.mzML:scan:3541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272189 SCANS=790 51.58683 18917.179688 54.230179 1815.530029 55.538109 2015.540039 57.041809 2239.580078 67.055153 4183.580078 76.983063 2379.610107 79.055 4737.459961 81.070541 13079.469727 83.085983 3777.280029 85.06543 3387.439941 91.054733 6703.089844 92.54847 15424.709961 92.555054 12229.019531 93.070587 12466.839844 95.086166 17257.630859 95.819839 2373.790039 105.070328 16833.220703 107.085678 20611.949219 108.011749 5123.810059 109.102043 12881.459961 114.882423 2296.590088 117.070137 2735.5 119.085762 22357.429688 121.101288 23652.529297 123.081146 2765.100098 123.09156 5529.549805 123.117592 4275.290039 126.012833 5038.180176 126.022186 123799.679688 129.06897 2530.290039 129.102554 3170.25 131.085739 14077.889648 133.101166 30098.75 135.117218 26986.519531 137.096268 2988.919922 137.925674 2978.209961 143.085556 3392.189941 145.101593 19732.240234 147.116791 30697.470703 149.132492 18732.109375 153.126328 3185.360107 157.101242 7348.580078 159.116791 22038.949219 161.132645 30724.640625 163.111984 11445.169922 163.148636 5136.060059 169.100998 3548.679932 171.116821 3665.100098 173.132965 12712.860352 175.112091 7408.799805 175.148178 33002.949219 177.127609 14708.980469 177.16452 3447.689941 183.116516 4650.589844 185.132584 10525.80957 186.859344 2517.370117 187.148438 13907.820312 189.127808 7473.0 189.163803 18876.679688 191.143097 4256.319824 197.132507 5191.819824 199.148178 9009.160156 201.163879 72066.453125 201.181793 4697.049805 203.144012 4946.640137 203.179932 6188.370117 206.048508 2890.219971 208.063873 49155.058594 211.148315 13611.919922 213.163818 9931.929688 215.179459 51424.910156 217.14299 18258.009766 222.079117 2967.429932 225.163177 5632.649902 227.179947 5611.259766 229.159073 11079.219727 229.195145 7429.180176 231.174942 5042.009766 234.079407 4561.709961 239.179459 8814.490234 243.174927 6017.799805 243.20993 4454.839844 257.189789 8053.290039 262.111084 7001.839844 274.111023 4178.22998 279.211212 3439.209961 288.126556 10806.379883 297.258911 3447.560059 300.124664 3518.149902 302.142303 11033.509766 314.142517 9423.049805 316.157349 6755.169922 320.041199 2899.800049 321.257935 26093.599609 328.158234 5607.759766 339.268646 57283.910156 342.174835 3694.350098 354.173309 6589.97998 356.189148 4517.490234 368.189484 5045.759766 382.201508 4433.890137 398.342987 2928.02002 464.282959 371310.375 465.27951 4171.950195 718.724976 2857.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016272192 PEPMASS=636.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51NO9S/c1-19(7-10-26(34)32-15-16-42(38,39)40)22-8-9-23-29-24(12-14-31(22,23)3)30(2)13-11-21(33)17-20(30)18-25(29)41-28(37)6-4-5-27(35)36/h19-25,29,33H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,38,39,40)/t19-,20+,21-,22-,23+,24+,25-,29+,30+,31-/m1/s1 INCHIAUX=CHNFWEXYKNVUNX-RDZBUHHQSA-N PUBMED=TCDCA_BA.mzML:scan:2727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272192 SCANS=791 54.02911 4178.910156 59.320091 2039.540039 92.548569 2130.340088 92.553673 3615.179932 100.060043 2061.429932 123.091759 10714.400391 147.1577 2118.590088 148.003922 82428.84375 155.031143 8941.719727 349.045807 2421.709961 361.250061 3419.26001 440.720428 2502.100098 486.264282 75883.070312 493.290771 5876.399902 504.268524 3943.649902 511.299469 6876.330078 618.301453 6366.790039 636.320312 2932.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016272195 PEPMASS=631.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51NO9S/c1-19(7-10-26(34)32-15-16-42(38,39)40)22-8-9-23-29-24(12-14-31(22,23)3)30(2)13-11-21(33)17-20(30)18-25(29)41-28(37)6-4-5-27(35)36/h19-25,29,33H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,38,39,40)/t19-,20+,21-,22-,23+,24+,25-,29+,30+,31-/m1/s1 INCHIAUX=CHNFWEXYKNVUNX-RDZBUHHQSA-N PUBMED=TCDCA_BA.mzML:scan:2720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272195 SCANS=792 51.586819 48869.230469 53.58041 1796.199951 55.05505 8179.640137 60.289989 2322.399902 65.011597 2013.410034 67.054863 10169.929688 69.070534 5999.689941 74.096817 2480.51001 79.054771 8614.509766 81.070618 36350.859375 83.086014 10855.160156 85.065262 11040.580078 87.044792 17319.740234 91.049751 2276.870117 91.054741 15598.339844 92.550461 25173.710938 93.07045 30951.689453 95.086029 45570.359375 105.070328 39500.210938 107.085938 46590.21875 107.092552 5081.52002 108.011627 12334.0 109.101669 34962.050781 115.039299 45228.699219 116.069 3634.100098 117.070053 5880.700195 119.0858 49685.390625 121.101433 59667.179688 123.080513 5382.129883 123.11721 12600.400391 125.096062 5111.419922 126.022141 331997.90625 126.029579 4719.069824 129.06987 3615.969971 131.08577 29227.460938 133.0495 29866.029297 133.101227 73801.15625 135.0802 2491.72998 135.116867 61034.578125 137.096161 11376.769531 143.085587 9333.889648 145.101303 58688.691406 147.105484 5027.720215 147.116898 80769.171875 149.096329 6713.220215 149.132523 60930.46875 149.144394 4025.550049 151.111771 5848.330078 155.085129 4093.449951 157.101242 16111.429688 159.116745 63919.21875 161.095871 4213.100098 161.132523 78724.601562 163.111816 26836.480469 163.147964 26601.960938 169.100815 8055.339844 171.116577 13854.269531 173.095306 4212.390137 173.132446 29484.419922 175.111786 17822.550781 175.14801 71254.03125 177.127396 44420.851562 177.1633 4471.660156 180.032104 2636.050049 183.116684 11006.519531 185.117752 3637.350098 185.132782 31103.869141 187.148178 31699.019531 189.12767 18632.679688 189.163727 43252.011719 191.142776 11372.870117 197.131882 10537.209961 199.148178 21100.810547 201.163727 180004.171875 203.143417 14091.610352 203.179947 20647.810547 205.158447 4002.159912 206.047638 5147.709961 208.063858 106254.289062 211.148102 29271.109375 213.163498 19944.349609 215.147522 3997.379883 215.179398 118734.507812 217.15863 10080.259766 217.194595 6951.459961 222.079453 9285.629883 225.163803 14298.820312 227.179352 14038.129883 229.158615 28824.529297 229.194916 19024.910156 231.174408 8032.109863 234.079437 7992.450195 236.095428 4413.600098 239.179337 15180.639648 241.194366 8025.879883 243.173538 14077.469727 243.210632 22139.669922 245.189087 3178.179932 248.095901 4809.839844 250.111954 3074.870117 255.208481 3046.179932 257.190338 19495.849609 260.094818 4532.22998 262.110748 19047.519531 265.194824 7576.640137 274.110687 6148.629883 276.124146 12095.150391 286.109802 3380.02002 288.126648 33289.558594 290.141998 6156.629883 297.224457 3073.840088 297.257904 11405.179688 300.126556 12525.660156 302.141876 24928.429688 311.237579 3651.120117 311.272247 4304.399902 314.142578 12921.69043 316.15863 12086.849609 321.257599 66126.15625 328.159546 14253.339844 330.17334 6486.52002 339.268158 137380.78125 340.271149 2867.73999 342.173828 11184.549805 354.172821 22049.5 356.189575 12323.099609 368.187592 13313.629883 370.206329 6139.399902 382.204742 24136.070312 464.282837 929524.6875 465.285645 4273.580078 510.659821 2735.199951 596.027161 2657.459961 630.197266 3385.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016272198 PEPMASS=645.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Adipic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO9S/c1-20(8-11-27(35)33-16-17-43(39,40)41)23-9-10-24-30-25(13-15-32(23,24)3)31(2)14-12-22(34)18-21(31)19-26(30)42-29(38)7-5-4-6-28(36)37/h20-26,30,34H,4-19H2,1-3H3,(H,33,35)(H,36,37)(H,39,40,41)/t20-,21+,22-,23-,24+,25+,26-,30+,31+,32-/m1/s1 INCHIAUX=XOTNSZZNWMXVPN-OUMKIZRCSA-N PUBMED=TCDCA_BA.mzML:scan:2790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272198 SCANS=793 50.050678 2550.51001 51.586811 59423.671875 55.05505 8460.469727 61.672001 2267.840088 63.021061 2590.129883 63.202301 2514.219971 65.580482 2684.790039 66.811882 2368.26001 67.054939 10039.480469 69.07058 4187.970215 78.276443 2365.850098 79.054817 11639.019531 81.066322 3216.820068 81.070572 36078.621094 83.049652 4798.200195 83.086197 14779.120117 84.08123 2444.280029 85.065353 7820.399902 86.096764 3069.25 89.091888 2525.820068 91.05481 18484.789062 92.549156 9610.070312 93.066261 3312.429932 93.07058 36151.390625 93.493172 2880.120117 95.080406 3743.01001 95.086037 48585.25 97.101562 5338.040039 101.060059 20102.099609 105.063988 4630.810059 105.070267 47185.628906 107.08596 58385.800781 107.599854 3032.780029 108.011803 14045.839844 109.065208 3612.439941 109.101677 39211.058594 111.044472 7768.279785 113.929443 2725.159912 116.068787 4985.919922 117.07 9029.820312 119.085823 63923.660156 121.101433 64924.53125 123.080917 4315.779785 123.091766 7285.72998 123.116821 12568.650391 125.096291 7655.689941 125.977547 3042.639893 126.022133 361663.46875 126.029572 3640.959961 129.054703 27335.210938 129.068542 3199.629883 129.102264 6030.75 130.105728 3146.889893 131.085632 30156.779297 133.101288 80712.671875 135.080551 4811.100098 135.107391 5445.910156 135.116898 72343.5 137.096268 11188.099609 143.085495 11786.339844 145.101242 60595.808594 147.065079 66837.929688 147.116852 85791.617188 149.095779 8060.799805 149.132599 66157.65625 151.111679 8149.850098 155.086029 4428.990234 157.101639 15287.419922 159.116882 64451.558594 161.095612 7416.52002 161.132416 86583.40625 163.111588 24687.910156 163.147766 29788.900391 169.101151 10509.269531 171.116714 12382.839844 173.132477 42353.21875 173.719559 3146.820068 175.112305 19497.369141 175.13327 6109.350098 175.148071 86632.9375 177.127457 47272.929688 177.164459 7934.509766 183.116226 11450.450195 185.13237 34038.480469 187.111526 4508.939941 187.148346 31999.490234 189.127899 23920.380859 189.163849 48979.519531 191.143143 11927.950195 197.132385 15447.780273 199.148453 24135.599609 199.709457 3140.639893 201.163742 216789.671875 203.143784 14154.120117 203.179489 23682.910156 205.158752 3993.879883 208.063797 123293.617188 211.147827 33648.679688 213.163666 20747.230469 215.146042 6963.209961 215.179428 145769.359375 217.158768 12606.589844 217.194824 9509.099609 222.080246 14072.280273 225.163254 12816.379883 227.179184 12768.570312 229.158173 27207.119141 229.194092 18812.0 231.173645 15074.299805 234.078903 5944.529785 236.095596 4615.589844 239.179108 23808.349609 241.193985 10093.490234 243.175171 18234.380859 243.210709 28771.160156 245.189911 3114.639893 248.096924 6395.02002 249.502747 3174.219971 251.179764 5188.990234 253.196396 4438.220215 257.18988 18692.210938 262.110626 22741.359375 265.19397 9404.30957 274.11145 10879.730469 276.12677 16701.560547 283.205017 3608.810059 288.125824 32475.359375 290.140472 7369.560059 297.257904 10865.759766 300.127075 14138.629883 302.141296 33957.800781 304.155304 3863.129883 314.141632 24329.839844 316.157928 16736.150391 321.257416 77055.820312 328.157501 13130.150391 330.173218 5587.189941 339.233459 3880.860107 339.267975 178583.703125 342.174316 13258.410156 354.173035 26086.730469 356.188263 13142.719727 358.199951 3929.610107 368.189453 12633.290039 370.201141 3298.689941 382.205658 23658.210938 408.222015 4019.22998 446.271271 7994.160156 464.282684 1124769.75 464.417206 6697.149902 465.284943 7407.22998 555.665894 4170.47998 565.125549 3772.570068 END IONS BEGIN IONS TITLE=CCMSLIB00016272201 PEPMASS=622.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO9S/c1-18(4-7-25(33)31-14-15-41(37,38)39)21-5-6-22-28-23(11-13-30(21,22)3)29(2)12-10-20(32)16-19(29)17-24(28)40-27(36)9-8-26(34)35/h18-24,28,32H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,37,38,39)/t18-,19+,20-,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=CRGHNHOYIYSFLJ-VHFUGAGJSA-N PUBMED=TCDCA_BA.mzML:scan:2510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272201 SCANS=794 54.029202 6397.390137 76.411583 1762.339966 92.553139 16795.789062 141.015594 18767.740234 147.991135 2807.459961 148.003845 165315.40625 159.115906 2087.97998 178.001312 2033.780029 180.00235 2554.77002 185.102356 2458.570068 232.189423 1909.26001 361.249451 5746.080078 479.276123 9369.320312 486.264679 116665.84375 486.316803 1419.640015 497.287354 11411.959961 522.272766 3489.610107 573.488098 2463.26001 604.291504 22691.220703 622.300903 3742.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016272204 PEPMASS=617.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO9S/c1-18(4-7-25(33)31-14-15-41(37,38)39)21-5-6-22-28-23(11-13-30(21,22)3)29(2)12-10-20(32)16-19(29)17-24(28)40-27(36)9-8-26(34)35/h18-24,28,32H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,37,38,39)/t18-,19+,20-,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=CRGHNHOYIYSFLJ-VHFUGAGJSA-N PUBMED=TCDCA_BA.mzML:scan:2505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272204 SCANS=795 51.58424 8539.070312 51.586922 72356.84375 51.773609 2340.530029 55.055229 9274.089844 62.17868 2676.879883 67.055 16382.759766 69.070511 10486.650391 72.283981 2761.22998 74.373413 2959.429932 76.900436 2714.97998 78.12072 3091.449951 79.054947 17612.199219 81.07061 57791.46875 83.086311 20657.849609 83.09021 3166.969971 85.065269 16548.439453 88.554489 2541.459961 91.054657 21621.880859 92.551773 7837.689941 93.070442 57567.261719 95.081337 1882.630005 95.086037 79181.179688 95.092178 3261.090088 97.10173 4737.870117 101.023804 48383.371094 105.070328 59541.71875 107.085953 97901.671875 108.012009 21853.759766 109.065437 4517.180176 109.101662 59574.621094 111.080238 3612.669922 116.068718 3838.889893 117.070442 10738.969727 119.034142 20291.679688 119.072617 3293.560059 119.077721 6168.830078 119.085747 96796.09375 121.094704 1906.390015 121.101387 92790.453125 123.080566 6023.069824 123.116707 18926.210938 125.096291 8330.679688 126.022141 557185.9375 128.063354 3236.560059 129.06987 6491.330078 131.085693 39797.949219 133.101242 121271.070312 135.080948 6188.149902 135.116852 112911.578125 137.096375 19223.800781 138.021973 2698.469971 139.111404 3271.5 143.085953 19599.710938 145.101303 92250.296875 147.116852 132886.421875 149.096191 14933.030273 149.132553 103380.320312 151.111984 12356.339844 155.085693 8476.0 157.101181 22510.320312 159.116882 102742.429688 161.095963 7905.419922 161.132477 132251.796875 161.146332 3496.959961 163.111679 45704.160156 163.147812 34751.199219 165.127762 3826.209961 169.101303 13229.929688 171.11673 24181.439453 173.096054 3455.840088 173.132446 46244.679688 175.112106 31665.080078 175.148056 121481.523438 177.127243 63123.320312 177.164093 7698.790039 180.033844 3427.290039 183.117294 13185.30957 185.132446 50990.03125 186.140442 4477.22998 187.112686 4920.950195 187.148163 47119.378906 189.128036 31472.400391 189.163803 78515.453125 191.142426 19870.330078 194.048462 3447.590088 196.124359 3186.830078 197.132278 13611.169922 199.147934 36509.300781 201.163788 290175.28125 203.142471 20836.279297 203.179169 38904.851562 203.196411 3319.540039 205.15834 4150.0 206.04895 3481.439941 208.043503 6088.180176 208.063797 196251.75 208.084717 5147.629883 211.148056 48466.160156 213.163925 31259.650391 215.145905 6333.140137 215.162598 2487.72998 215.179367 201135.734375 217.158218 16860.169922 217.194504 8592.509766 222.079697 17381.589844 225.163803 25664.060547 227.179138 23145.099609 229.158798 38802.308594 229.193695 26441.279297 231.17511 16008.389648 234.079575 9527.150391 236.0952 7769.879883 239.179306 24996.099609 241.194931 14086.44043 243.174026 25287.75 243.211029 35861.03125 245.189697 6102.160156 248.095566 14898.849609 251.179031 8189.560059 253.195694 5208.509766 254.20343 6358.77002 255.210434 5705.319824 257.189667 27526.949219 257.219879 3909.030029 260.094513 6439.52002 262.110779 32133.519531 264.126556 3835.02002 265.194855 10361.0 274.110687 14800.200195 276.125427 19806.019531 279.210907 5166.470215 283.205383 4111.700195 286.110413 3752.649902 288.126526 54550.460938 290.142212 9928.80957 293.225739 5030.740234 295.242188 7154.790039 297.224304 6012.080078 297.257965 19388.259766 300.126526 18622.029297 302.141937 45624.621094 304.157471 3394.310059 311.237732 3027.689941 311.274597 7132.120117 314.142517 22649.539062 316.157654 20510.109375 321.257446 116042.15625 328.157654 16724.119141 330.173096 9800.570312 339.268066 244322.8125 342.172974 16848.730469 344.188965 5292.759766 354.172943 36932.199219 356.187195 18928.859375 368.189911 14081.969727 370.204102 6672.180176 382.204773 34865.5 384.216156 4781.379883 408.219025 4987.5 446.27478 7033.189941 464.282837 1420221.75 464.420715 10153.459961 465.285034 3741.719971 540.247375 3432.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016272207 PEPMASS=659.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H55NO9S/c1-21(9-12-28(36)34-17-18-44(40,41)42)24-10-11-25-31-26(14-16-33(24,25)3)32(2)15-13-23(35)19-22(32)20-27(31)43-30(39)8-6-4-5-7-29(37)38/h21-27,31,35H,4-20H2,1-3H3,(H,34,36)(H,37,38)(H,40,41,42)/t21-,22+,23-,24-,25+,26+,27-,31+,32+,33-/m1/s1 INCHIAUX=DHVCGKUJADVSHM-XRLFVJMZSA-N PUBMED=TCDCA_BA.mzML:scan:2839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272207 SCANS=796 51.036411 1987.199951 51.58427 5708.339844 51.586899 52544.359375 51.921589 2009.25 54.26078 1926.630005 55.055061 9090.629883 55.5144 2822.350098 58.104031 2145.620117 66.386864 2388.629883 67.054932 10664.490234 67.058121 2246.090088 67.210747 2511.030029 69.070709 16688.220703 79.054932 13689.959961 81.07058 41194.441406 82.675697 2609.159912 83.086067 11504.530273 84.08139 3294.860107 85.065498 6779.620117 86.097313 3514.879883 86.408363 2468.840088 91.054733 20138.550781 92.54763 4609.240234 92.553917 14906.089844 93.070473 35613.019531 95.086067 55709.851562 97.065193 4684.640137 105.070297 51030.011719 107.085991 66715.84375 108.011757 14989.589844 109.065247 5889.100098 109.101639 38367.230469 109.985733 2501.459961 111.080833 2751.530029 115.075943 3867.040039 116.069519 3515.01001 117.070183 8874.30957 119.085823 70030.273438 121.094543 2217.909912 121.101433 70418.773438 123.080391 3313.909912 123.091782 7470.939941 123.116951 14430.879883 125.096283 8173.660156 126.022118 369485.125 129.069962 3719.929932 129.102631 9919.459961 131.085526 31952.660156 133.101303 78941.507812 135.080475 2887.98999 135.108734 2228.959961 135.116867 73369.476562 135.127335 2824.320068 137.096222 11922.769531 143.070374 44551.429688 143.085388 10243.299805 145.101151 59558.019531 145.11171 4427.319824 147.105377 5532.299805 147.116867 91117.90625 147.443481 3131.850098 149.095947 12930.830078 149.132599 68295.351562 151.112213 7791.700195 155.08548 5734.22998 156.149185 2856.439941 157.101425 19651.970703 159.11673 69715.96875 161.080856 61558.910156 161.094986 3834.080078 161.118942 5138.97998 161.132385 91469.9375 163.111633 34622.289062 163.147766 26495.710938 169.101608 10874.75 171.116714 14373.129883 173.132706 28125.210938 175.112274 19989.25 175.147995 80251.46875 177.127274 42090.28125 177.163849 5394.060059 183.116776 9746.410156 185.132309 32490.529297 187.148224 30644.869141 189.127716 15410.910156 189.163818 44930.671875 191.143539 12719.259766 197.132874 12324.620117 199.147888 24241.869141 201.163742 210767.359375 203.143051 11914.570312 203.179581 22076.720703 208.043777 4658.310059 208.063751 124109.15625 211.148041 33136.5 213.16394 28855.679688 215.144257 7863.060059 215.17926 130349.296875 217.159103 12087.110352 217.195389 8168.609863 222.07933 12149.139648 225.163132 18688.660156 227.179443 17215.099609 229.158401 30678.910156 229.194199 19700.230469 231.173569 12707.379883 234.080276 6566.819824 236.09549 3881.090088 239.179245 21407.679688 241.195038 8448.330078 243.173706 17435.519531 243.21048 29531.310547 245.189957 3947.560059 248.094696 7662.259766 253.196136 4370.080078 254.20488 5813.560059 257.190277 20592.300781 260.096893 4275.560059 262.110382 17718.359375 265.195526 6600.319824 274.111176 12323.820312 276.126251 14643.070312 279.210449 4902.700195 288.126648 39116.769531 290.143005 5969.490234 297.257294 7452.580078 300.125763 12818.740234 302.141663 28163.539062 306.030304 3015.330078 311.27182 3691.590088 314.140808 24410.460938 316.157349 13840.200195 321.257416 78879.351562 328.157715 16005.730469 330.171295 6435.919922 339.226135 5960.709961 339.268158 163057.671875 342.173889 15197.269531 354.172974 25885.949219 356.189331 11214.990234 368.187317 19769.509766 370.20459 5353.890137 382.204224 28452.279297 396.218292 4349.879883 446.272247 17410.529297 464.282776 1015896.4375 464.41745 5976.97998 465.285126 4593.049805 466.28421 3525.879883 549.299988 3280.179932 560.115723 3154.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016272210 PEPMASS=706.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H61NO9S/c1-24(12-15-31(39)37-20-21-47(43,44)45)27-13-14-28-34-29(17-19-36(27,28)3)35(2)18-16-26(38)22-25(35)23-30(34)46-33(42)11-9-7-5-4-6-8-10-32(40)41/h24-30,34,38H,4-23H2,1-3H3,(H,37,39)(H,40,41)(H,43,44,45)/t24-,25+,26-,27-,28+,29+,30-,34+,35+,36-/m1/s1 INCHIAUX=MILFVCKLAKZKRW-ZUEUFLJRSA-N PUBMED=TCDCA_BA.mzML:scan:2987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272210 SCANS=797 54.02932 27364.820312 56.0303 2709.709961 61.46957 2756.719971 62.830841 2073.040039 64.547798 2290.689941 64.597717 3123.590088 81.434227 2215.159912 84.081177 2611.280029 86.097023 6024.859863 88.530037 2283.389893 92.080887 2255.47998 92.55246 8827.55957 102.619164 2532.189941 104.016083 2555.959961 107.085564 2815.97998 111.635971 2646.47998 123.092072 17192.5 129.102646 8130.330078 130.977356 4812.169922 131.085251 3886.419922 147.979828 3343.26001 148.003922 657771.0625 148.028336 3212.419922 149.132416 2575.27002 156.150162 4761.950195 161.134094 3101.899902 166.014816 4187.129883 177.127884 2627.409912 186.023727 2555.77002 225.091995 2017.609985 225.10965 103293.5625 225.132278 4021.360107 321.260071 6550.910156 339.267914 6863.330078 361.249664 36826.691406 364.282104 134184.125 365.285553 130325.210938 468.257416 5076.129883 486.264801 504389.84375 487.269806 4657.879883 504.275238 65083.640625 522.286987 4051.459961 562.386353 10869.709961 563.370605 30469.119141 581.381287 43702.738281 670.37384 6069.720215 688.382812 16352.549805 706.393616 3315.51001 718.821533 3399.22998 732.902527 3048.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016272213 PEPMASS=701.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H61NO9S/c1-24(12-15-31(39)37-20-21-47(43,44)45)27-13-14-28-34-29(17-19-36(27,28)3)35(2)18-16-26(38)22-25(35)23-30(34)46-33(42)11-9-7-5-4-6-8-10-32(40)41/h24-30,34,38H,4-23H2,1-3H3,(H,37,39)(H,40,41)(H,43,44,45)/t24-,25+,26-,27-,28+,29+,30-,34+,35+,36-/m1/s1 INCHIAUX=MILFVCKLAKZKRW-ZUEUFLJRSA-N PUBMED=TCDCA_BA.mzML:scan:2989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272213 SCANS=798 51.584259 16764.949219 51.586922 147675.296875 55.055092 21395.509766 58.990768 4854.919922 60.072029 6337.02002 60.422249 4687.310059 65.9104 6226.560059 67.055206 42069.660156 69.070663 21461.019531 79.055054 44910.308594 81.070641 121364.617188 83.049789 13762.259766 83.086273 46255.660156 85.065529 30382.259766 91.05471 54484.820312 92.5485 14502.929688 92.554283 12344.450195 93.065041 10482.799805 93.070488 123700.421875 95.049988 9150.889648 95.080391 9403.410156 95.086151 160289.765625 97.065338 13059.959961 97.101692 15305.320312 101.916283 5735.919922 105.070297 116338.351562 107.085953 202845.1875 108.011742 45869.070312 109.06514 10562.009766 109.101723 140979.0625 111.080841 8518.820312 111.117401 7278.709961 116.069237 11685.709961 117.070152 26853.369141 119.085854 197735.625 120.806419 6192.279785 121.101463 236187.078125 123.080704 10914.5 123.091972 8927.669922 123.116997 36223.210938 125.096413 20788.349609 126.022186 1095992.5 129.069977 13631.910156 129.102921 6467.259766 131.085724 89791.320312 133.091248 12567.580078 133.101334 272277.15625 135.080368 13091.25 135.109146 5135.379883 135.116898 208893.171875 137.096466 35950.089844 137.131866 6437.040039 138.132584 5396.399902 139.111679 45698.730469 143.085312 34182.730469 145.101349 184575.3125 147.079544 6331.620117 147.116943 253335.609375 149.096268 28983.789062 149.132584 181473.171875 151.112152 27599.400391 155.085449 19457.130859 156.054672 7566.779785 157.101044 52517.640625 159.116928 217292.21875 161.096405 19316.859375 161.132507 276891.3125 163.111862 91611.882812 163.14798 79362.21875 164.037415 8770.769531 165.128403 7525.640137 169.101669 32966.898438 171.117126 48039.898438 173.132477 100989.023438 175.112335 66898.703125 175.148178 237425.390625 177.127426 135786.984375 177.163666 14142.889648 180.032532 10164.839844 183.117065 32199.080078 185.117783 12991.740234 185.132416 98240.773438 187.11203 10291.549805 187.148331 106373.59375 189.127792 62991.75 189.163849 151172.953125 191.143005 45017.058594 196.125565 9112.009766 197.132767 23338.820312 199.147934 68198.8125 201.132782 10059.480469 201.163834 641458.375 203.12793 152567.46875 203.143967 34503.089844 203.17926 67641.15625 205.159073 14621.709961 206.048645 15750.879883 208.043716 16248.030273 208.063797 359004.5625 209.132507 9054.589844 211.148132 113989.796875 213.163879 59829.558594 215.143951 19907.769531 215.179428 368672.96875 217.158875 36893.949219 217.195786 23892.060547 218.146423 6669.299805 222.079422 38947.980469 225.163177 37477.320312 227.178787 36462.820312 229.159164 75801.882812 229.194534 53343.441406 231.17453 37151.988281 234.078781 21633.359375 236.095993 10541.200195 239.179214 51112.25 241.194534 27344.869141 243.174286 32451.349609 243.210663 73343.34375 245.190186 11265.150391 248.095932 26139.970703 250.109207 13377.889648 251.180237 12881.959961 253.193817 9655.620117 254.202484 13509.910156 255.210175 11625.580078 257.190582 57842.449219 257.225586 11217.80957 260.094116 12695.709961 262.11084 76751.546875 264.126099 8225.25 265.195648 20410.919922 274.109985 33221.730469 276.126678 41732.671875 279.211273 16204.870117 283.20578 9658.169922 288.126373 103121.273438 290.142242 20066.990234 295.24231 11922.540039 297.256989 45437.96875 300.127441 39877.011719 302.142151 96243.867188 302.680969 6929.990234 311.274017 17077.529297 314.143097 67423.5625 316.157623 34950.300781 321.257599 209830.125 328.157837 51647.941406 330.173309 15359.200195 339.226471 15571.879883 339.268311 522244.875 342.173645 49244.398438 354.172821 63102.941406 356.190155 32958.921875 368.18924 43781.429688 370.203491 14882.549805 382.204651 83427.28125 384.220764 7714.160156 408.215698 7816.240234 446.269531 29064.720703 462.268616 9377.410156 464.28299 2821495.0 464.417786 16875.830078 465.286652 22745.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016272215 PEPMASS=645.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Adipic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO9S/c1-20(8-11-27(35)33-16-17-43(39,40)41)23-9-10-24-30-25(13-15-32(23,24)3)31(2)14-12-22(18-21(31)19-26(30)34)42-29(38)7-5-4-6-28(36)37/h20-26,30,34H,4-19H2,1-3H3,(H,33,35)(H,36,37)(H,39,40,41)/t20-,21+,22-,23-,24+,25+,26-,30+,31+,32-/m1/s1 INCHIAUX=MDCUIOOMXFNSJF-OUMKIZRCSA-N PUBMED=TCDCA_BA.mzML:scan:2790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272215 SCANS=799 50.050678 2550.51001 51.586811 59423.671875 55.05505 8460.469727 61.672001 2267.840088 63.021061 2590.129883 63.202301 2514.219971 65.580482 2684.790039 66.811882 2368.26001 67.054939 10039.480469 69.07058 4187.970215 78.276443 2365.850098 79.054817 11639.019531 81.066322 3216.820068 81.070572 36078.621094 83.049652 4798.200195 83.086197 14779.120117 84.08123 2444.280029 85.065353 7820.399902 86.096764 3069.25 89.091888 2525.820068 91.05481 18484.789062 92.549156 9610.070312 93.066261 3312.429932 93.07058 36151.390625 93.493172 2880.120117 95.080406 3743.01001 95.086037 48585.25 97.101562 5338.040039 101.060059 20102.099609 105.063988 4630.810059 105.070267 47185.628906 107.08596 58385.800781 107.599854 3032.780029 108.011803 14045.839844 109.065208 3612.439941 109.101677 39211.058594 111.044472 7768.279785 113.929443 2725.159912 116.068787 4985.919922 117.07 9029.820312 119.085823 63923.660156 121.101433 64924.53125 123.080917 4315.779785 123.091766 7285.72998 123.116821 12568.650391 125.096291 7655.689941 125.977547 3042.639893 126.022133 361663.46875 126.029572 3640.959961 129.054703 27335.210938 129.068542 3199.629883 129.102264 6030.75 130.105728 3146.889893 131.085632 30156.779297 133.101288 80712.671875 135.080551 4811.100098 135.107391 5445.910156 135.116898 72343.5 137.096268 11188.099609 143.085495 11786.339844 145.101242 60595.808594 147.065079 66837.929688 147.116852 85791.617188 149.095779 8060.799805 149.132599 66157.65625 151.111679 8149.850098 155.086029 4428.990234 157.101639 15287.419922 159.116882 64451.558594 161.095612 7416.52002 161.132416 86583.40625 163.111588 24687.910156 163.147766 29788.900391 169.101151 10509.269531 171.116714 12382.839844 173.132477 42353.21875 173.719559 3146.820068 175.112305 19497.369141 175.13327 6109.350098 175.148071 86632.9375 177.127457 47272.929688 177.164459 7934.509766 183.116226 11450.450195 185.13237 34038.480469 187.111526 4508.939941 187.148346 31999.490234 189.127899 23920.380859 189.163849 48979.519531 191.143143 11927.950195 197.132385 15447.780273 199.148453 24135.599609 199.709457 3140.639893 201.163742 216789.671875 203.143784 14154.120117 203.179489 23682.910156 205.158752 3993.879883 208.063797 123293.617188 211.147827 33648.679688 213.163666 20747.230469 215.146042 6963.209961 215.179428 145769.359375 217.158768 12606.589844 217.194824 9509.099609 222.080246 14072.280273 225.163254 12816.379883 227.179184 12768.570312 229.158173 27207.119141 229.194092 18812.0 231.173645 15074.299805 234.078903 5944.529785 236.095596 4615.589844 239.179108 23808.349609 241.193985 10093.490234 243.175171 18234.380859 243.210709 28771.160156 245.189911 3114.639893 248.096924 6395.02002 249.502747 3174.219971 251.179764 5188.990234 253.196396 4438.220215 257.18988 18692.210938 262.110626 22741.359375 265.19397 9404.30957 274.11145 10879.730469 276.12677 16701.560547 283.205017 3608.810059 288.125824 32475.359375 290.140472 7369.560059 297.257904 10865.759766 300.127075 14138.629883 302.141296 33957.800781 304.155304 3863.129883 314.141632 24329.839844 316.157928 16736.150391 321.257416 77055.820312 328.157501 13130.150391 330.173218 5587.189941 339.233459 3880.860107 339.267975 178583.703125 342.174316 13258.410156 354.173035 26086.730469 356.188263 13142.719727 358.199951 3929.610107 368.189453 12633.290039 370.201141 3298.689941 382.205658 23658.210938 408.222015 4019.22998 446.271271 7994.160156 464.282684 1124769.75 464.417206 6697.149902 465.284943 7407.22998 555.665894 4170.47998 565.125549 3772.570068 END IONS BEGIN IONS TITLE=CCMSLIB00016272219 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CC(=O)O[C@H]5C[C@H]6[C@@H](CC[C@@H]7C[C@H](O)CC[C@@]76C)[C@@H]6CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-15-46(60)56-23-24-71(66,67)68)38-11-14-41-51-42(19-22-54(38,41)5)53(4)21-18-36(26-34(53)27-44(51)59)69-49(64)29-50(65)70-45-28-43-37(10-9-33-25-35(58)17-20-52(33,43)3)40-13-12-39(55(40,45)6)32(2)8-16-47(61)57-30-48(62)63/h31-45,51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=ZFAXCDWPTXQCBG-HRYKAEKVSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272219 SCANS=800 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 7255.680176 67.054993 68595.953125 69.070633 24142.509766 70.350357 8223.780273 79.054787 67327.648438 81.070534 218712.734375 83.049789 11211.540039 83.086014 53933.320312 85.065407 54017.480469 85.610313 8542.799805 91.054779 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223.149628 12676.839844 225.163528 85790.09375 227.179688 74943.34375 229.158859 138164.578125 229.194122 99606.84375 231.173767 54136.800781 233.19165 14286.990234 234.079742 39517.859375 236.095078 29553.970703 239.179413 117491.96875 241.195328 41120.898438 243.174271 59744.800781 243.210556 133800.453125 245.189529 23963.740234 248.095352 33474.980469 248.506943 11045.849609 250.110046 17250.970703 251.178314 21333.169922 251.476929 9362.860352 253.194183 22863.519531 254.202057 44846.359375 255.210892 24793.199219 257.189819 87992.203125 259.205414 11657.049805 260.094879 24849.560547 262.109985 96585.390625 264.129791 10577.660156 265.194336 33656.628906 274.109253 43374.730469 276.126373 62993.519531 283.205078 12708.519531 286.111267 14461.900391 288.126221 167190.390625 290.142426 36489.511719 295.242615 19954.589844 297.224518 19721.849609 297.257507 49533.289062 300.126251 53277.449219 302.141663 125095.15625 311.273041 16939.189453 314.141998 99658.40625 316.157227 55484.878906 321.257385 378573.84375 321.295715 15653.769531 328.158356 70173.976562 330.172943 22498.960938 339.268036 763191.9375 340.272034 16644.660156 342.172089 65952.023438 354.173035 91334.992188 356.189453 48671.421875 368.190094 45722.640625 370.204956 22707.609375 382.204773 98660.992188 384.220581 10651.870117 446.270569 11598.769531 464.146423 31363.919922 464.177124 23934.849609 464.282654 5176309.0 464.417755 27565.029297 465.285522 161267.828125 466.286011 17514.859375 482.292694 84291.3125 718.142883 11064.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016272222 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CC(=O)O[C@@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]76)C5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-15-46(60)56-23-24-71(66,67)68)38-11-14-41-51-42(19-22-54(38,41)5)53(4)21-18-36(26-34(53)27-44(51)58)70-50(65)29-49(64)69-35-17-20-52(3)33(25-35)9-10-37-40-13-12-39(55(40,6)45(59)28-43(37)52)32(2)8-16-47(61)57-30-48(62)63/h31-45,51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=GSXLRBYRKNCZBQ-HRYKAEKVSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272222 SCANS=801 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 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ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CC(=O)O[C@H]4C[C@H]5[C@@H](CC[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]5CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]45C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-15-46(60)56-23-24-71(66,67)68)38-11-14-41-51-42(19-22-54(38,41)5)53(4)21-18-36(59)26-34(53)27-44(51)69-49(64)29-50(65)70-45-28-43-37(10-9-33-25-35(58)17-20-52(33,43)3)40-13-12-39(55(40,45)6)32(2)8-16-47(61)57-30-48(62)63/h31-45,51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=FJTFURMSSASYAL-HRYKAEKVSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272225 SCANS=802 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 7255.680176 67.054993 68595.953125 69.070633 24142.509766 70.350357 8223.780273 79.054787 67327.648438 81.070534 218712.734375 83.049789 11211.540039 83.086014 53933.320312 85.065407 54017.480469 85.610313 8542.799805 91.054779 82774.09375 92.549492 14565.040039 92.55439 12980.990234 93.070427 189928.046875 95.086037 262351.15625 97.065147 16691.75 97.101822 15000.980469 105.070251 197246.28125 107.08593 341169.71875 108.011681 71067.789062 109.065262 18874.75 109.101578 210251.09375 116.068977 18283.5 117.070236 41012.019531 119.078613 5931.390137 119.085701 320817.71875 119.094368 12951.370117 121.066338 8893.009766 121.092232 9558.889648 121.093903 5120.879883 121.101341 317956.5 123.080406 22815.869141 123.117317 61226.339844 124.647247 8095.930176 125.096313 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BEGIN IONS TITLE=CCMSLIB00016272228 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycochenodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CC(=O)O[C@@H]5C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]6CC[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@H]7[C@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-13-45(60)56-23-24-71(66,67)68)37-9-11-39-50-41(17-21-54(37,39)5)53(4)20-16-36(26-34(53)27-43(50)59)69-48(64)29-49(65)70-44-28-33-25-35(58)15-19-52(33,3)42-18-22-55(6)38(10-12-40(55)51(42)44)32(2)8-14-46(61)57-30-47(62)63/h31-44,50-51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,50+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=IZKAMZKMIPNTKE-UTEIFJJJSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272228 SCANS=803 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 7255.680176 67.054993 68595.953125 69.070633 24142.509766 70.350357 8223.780273 79.054787 67327.648438 81.070534 218712.734375 83.049789 11211.540039 83.086014 53933.320312 85.065407 54017.480469 85.610313 8542.799805 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161.095673 27070.25 161.118637 14847.889648 161.132401 414363.375 163.111633 166233.296875 163.148178 129454.742188 164.036957 14478.660156 169.101105 48673.410156 171.116516 70779.226562 173.097534 11533.740234 173.132492 160755.578125 175.111984 105538.226562 175.14801 353575.40625 177.127182 226703.53125 177.163452 32052.390625 181.09938 9352.05957 183.116959 67260.976562 185.132416 179769.5 187.112503 24464.640625 187.147995 177431.828125 189.12735 107793.523438 189.163666 256655.671875 191.142654 60598.351562 197.132599 42334.230469 199.148117 133373.578125 201.126053 10903.459961 201.132797 12401.379883 201.163727 903569.9375 202.167297 21870.980469 203.143188 74309.429688 203.179245 98244.171875 205.158005 22542.710938 206.047729 11005.839844 208.043777 24495.970703 208.06369 546749.0 209.132065 16834.390625 211.147949 176205.4375 213.163513 129239.90625 215.143707 32362.720703 215.179245 652564.9375 216.185074 14745.330078 217.1586 42857.628906 217.195114 36308.609375 222.079041 53891.148438 223.149628 12676.839844 225.163528 85790.09375 227.179688 74943.34375 229.158859 138164.578125 229.194122 99606.84375 231.173767 54136.800781 233.19165 14286.990234 234.079742 39517.859375 236.095078 29553.970703 239.179413 117491.96875 241.195328 41120.898438 243.174271 59744.800781 243.210556 133800.453125 245.189529 23963.740234 248.095352 33474.980469 248.506943 11045.849609 250.110046 17250.970703 251.178314 21333.169922 251.476929 9362.860352 253.194183 22863.519531 254.202057 44846.359375 255.210892 24793.199219 257.189819 87992.203125 259.205414 11657.049805 260.094879 24849.560547 262.109985 96585.390625 264.129791 10577.660156 265.194336 33656.628906 274.109253 43374.730469 276.126373 62993.519531 283.205078 12708.519531 286.111267 14461.900391 288.126221 167190.390625 290.142426 36489.511719 295.242615 19954.589844 297.224518 19721.849609 297.257507 49533.289062 300.126251 53277.449219 302.141663 125095.15625 311.273041 16939.189453 314.141998 99658.40625 316.157227 55484.878906 321.257385 378573.84375 321.295715 15653.769531 328.158356 70173.976562 330.172943 22498.960938 339.268036 763191.9375 340.272034 16644.660156 342.172089 65952.023438 354.173035 91334.992188 356.189453 48671.421875 368.190094 45722.640625 370.204956 22707.609375 382.204773 98660.992188 384.220581 10651.870117 446.270569 11598.769531 464.146423 31363.919922 464.177124 23934.849609 464.282654 5176309.0 464.417755 27565.029297 465.285522 161267.828125 466.286011 17514.859375 482.292694 84291.3125 718.142883 11064.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016272231 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CC(=O)O[C@@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]65)C4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-15-46(60)56-23-24-71(66,67)68)38-11-14-41-51-42(19-22-54(38,41)5)53(4)20-17-35(58)25-34(53)27-44(51)70-50(65)29-49(64)69-36-18-21-52(3)33(26-36)9-10-37-40-13-12-39(55(40,6)45(59)28-43(37)52)32(2)8-16-47(61)57-30-48(62)63/h31-45,51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=ZRSTTWDMTIOHNJ-HRYKAEKVSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272231 SCANS=804 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 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ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycochenodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CC(=O)O[C@@H]4C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@H]6[C@H]45)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-13-45(60)56-23-24-71(66,67)68)37-9-11-39-50-41(17-21-54(37,39)5)52(3)19-15-35(58)25-33(52)27-43(50)69-48(64)29-49(65)70-44-28-34-26-36(59)16-20-53(34,4)42-18-22-55(6)38(10-12-40(55)51(42)44)32(2)8-14-46(61)57-30-47(62)63/h31-44,50-51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,50+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=UQFPSTJQNDVKDS-UTEIFJJJSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 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124.647247 8095.930176 125.096313 26997.339844 126.022087 1825714.5 129.070496 26885.970703 131.085541 124216.421875 133.101212 393880.53125 135.080734 33001.761719 135.116852 334026.65625 137.095856 55054.910156 137.13237 11969.620117 143.085938 66457.59375 145.101181 274443.9375 147.116776 386439.375 148.378815 9466.620117 149.096436 41921.519531 149.132431 320951.34375 151.112213 30580.990234 155.085953 26031.560547 157.101379 98916.671875 159.116806 363374.375 161.095673 27070.25 161.118637 14847.889648 161.132401 414363.375 163.111633 166233.296875 163.148178 129454.742188 164.036957 14478.660156 169.101105 48673.410156 171.116516 70779.226562 173.097534 11533.740234 173.132492 160755.578125 175.111984 105538.226562 175.14801 353575.40625 177.127182 226703.53125 177.163452 32052.390625 181.09938 9352.05957 183.116959 67260.976562 185.132416 179769.5 187.112503 24464.640625 187.147995 177431.828125 189.12735 107793.523438 189.163666 256655.671875 191.142654 60598.351562 197.132599 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718.142883 11064.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016272237 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycochenodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CC(=O)O[C@@H]5C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]6CC[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]7[C@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-13-45(60)56-23-24-71(66,67)68)38-10-12-40-51-42(18-22-55(38,40)6)52(3)19-15-35(58)25-33(52)28-44(51)70-49(65)29-48(64)69-36-16-20-53(4)34(26-36)27-43(59)50-39-11-9-37(54(39,5)21-17-41(50)53)32(2)8-14-46(61)57-30-47(62)63/h31-44,50-51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,50+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=UVMNGNWSTGXSOI-UTEIFJJJSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272237 SCANS=806 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 7255.680176 67.054993 68595.953125 69.070633 24142.509766 70.350357 8223.780273 79.054787 67327.648438 81.070534 218712.734375 83.049789 11211.540039 83.086014 53933.320312 85.065407 54017.480469 85.610313 8542.799805 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161.095673 27070.25 161.118637 14847.889648 161.132401 414363.375 163.111633 166233.296875 163.148178 129454.742188 164.036957 14478.660156 169.101105 48673.410156 171.116516 70779.226562 173.097534 11533.740234 173.132492 160755.578125 175.111984 105538.226562 175.14801 353575.40625 177.127182 226703.53125 177.163452 32052.390625 181.09938 9352.05957 183.116959 67260.976562 185.132416 179769.5 187.112503 24464.640625 187.147995 177431.828125 189.12735 107793.523438 189.163666 256655.671875 191.142654 60598.351562 197.132599 42334.230469 199.148117 133373.578125 201.126053 10903.459961 201.132797 12401.379883 201.163727 903569.9375 202.167297 21870.980469 203.143188 74309.429688 203.179245 98244.171875 205.158005 22542.710938 206.047729 11005.839844 208.043777 24495.970703 208.06369 546749.0 209.132065 16834.390625 211.147949 176205.4375 213.163513 129239.90625 215.143707 32362.720703 215.179245 652564.9375 216.185074 14745.330078 217.1586 42857.628906 217.195114 36308.609375 222.079041 53891.148438 223.149628 12676.839844 225.163528 85790.09375 227.179688 74943.34375 229.158859 138164.578125 229.194122 99606.84375 231.173767 54136.800781 233.19165 14286.990234 234.079742 39517.859375 236.095078 29553.970703 239.179413 117491.96875 241.195328 41120.898438 243.174271 59744.800781 243.210556 133800.453125 245.189529 23963.740234 248.095352 33474.980469 248.506943 11045.849609 250.110046 17250.970703 251.178314 21333.169922 251.476929 9362.860352 253.194183 22863.519531 254.202057 44846.359375 255.210892 24793.199219 257.189819 87992.203125 259.205414 11657.049805 260.094879 24849.560547 262.109985 96585.390625 264.129791 10577.660156 265.194336 33656.628906 274.109253 43374.730469 276.126373 62993.519531 283.205078 12708.519531 286.111267 14461.900391 288.126221 167190.390625 290.142426 36489.511719 295.242615 19954.589844 297.224518 19721.849609 297.257507 49533.289062 300.126251 53277.449219 302.141663 125095.15625 311.273041 16939.189453 314.141998 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DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CC(=O)O[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6CC[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-13-45(60)56-23-24-71(66,67)68)37-9-11-39-50-41(17-21-54(37,39)5)52(3)19-15-35(25-33(52)27-43(50)58)69-48(64)29-49(65)70-36-16-20-53(4)34(26-36)28-44(59)51-40-12-10-38(55(40,6)22-18-42(51)53)32(2)8-14-46(61)57-30-47(62)63/h31-44,50-51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,50+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=MTLHZWKENIKEGC-UTEIFJJJSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272240 SCANS=807 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 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11969.620117 143.085938 66457.59375 145.101181 274443.9375 147.116776 386439.375 148.378815 9466.620117 149.096436 41921.519531 149.132431 320951.34375 151.112213 30580.990234 155.085953 26031.560547 157.101379 98916.671875 159.116806 363374.375 161.095673 27070.25 161.118637 14847.889648 161.132401 414363.375 163.111633 166233.296875 163.148178 129454.742188 164.036957 14478.660156 169.101105 48673.410156 171.116516 70779.226562 173.097534 11533.740234 173.132492 160755.578125 175.111984 105538.226562 175.14801 353575.40625 177.127182 226703.53125 177.163452 32052.390625 181.09938 9352.05957 183.116959 67260.976562 185.132416 179769.5 187.112503 24464.640625 187.147995 177431.828125 189.12735 107793.523438 189.163666 256655.671875 191.142654 60598.351562 197.132599 42334.230469 199.148117 133373.578125 201.126053 10903.459961 201.132797 12401.379883 201.163727 903569.9375 202.167297 21870.980469 203.143188 74309.429688 203.179245 98244.171875 205.158005 22542.710938 206.047729 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IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(31(2)9-8-16(34)10-15(31)11-20(24)35)12-21(32(17,18)3)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=VMJTYRQEBVSFLP-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272243 SCANS=808 55.018581 5752.640137 55.054871 9317.730469 63.36697 30128.699219 65.368057 5627.47998 67.054672 12402.209961 69.070412 5652.25 76.040176 25783.119141 79.054947 21449.119141 81.070572 32660.869141 83.085861 6581.290039 85.029251 19283.009766 85.064972 16109.769531 91.055 18107.240234 92.552116 31943.730469 93.07048 43383.78125 95.013184 38683.710938 95.049606 3798.48999 95.086037 47171.289062 97.028954 4902.540039 97.101402 4710.509766 105.064163 4816.040039 105.07032 64897.441406 107.085899 60490.351562 109.064934 4196.359863 109.101738 29552.759766 111.080383 5393.779785 112.076134 21943.669922 113.023277 8069.680176 114.055328 20338.480469 117.070297 18064.720703 119.077797 5554.419922 119.085762 70378.492188 121.101341 38547.410156 123.007317 5535.439941 123.080177 22351.210938 123.116699 9717.889648 125.095947 15891.019531 128.061493 4428.180176 129.069778 12696.19043 131.033798 6650.299805 131.077499 4482.390137 131.085754 49843.839844 133.093048 4102.209961 133.10144 53415.25 135.11676 29913.679688 137.095474 8884.360352 138.091125 8090.160156 140.070267 10824.55957 141.01828 204361.921875 141.06955 8624.759766 142.077408 10341.610352 143.085602 63477.148438 144.093918 5799.310059 145.101151 80460.210938 147.116943 39220.421875 149.095856 13079.120117 149.132217 14945.25 151.111267 9989.740234 152.10672 5916.450195 155.085495 38603.960938 156.065002 5194.430176 156.093842 6201.22998 157.101334 97559.8125 158.081116 44768.378906 159.028107 8244.669922 159.079712 5887.72998 159.116852 101894.492188 161.132416 35469.210938 163.111511 5451.669922 163.148209 5613.220215 167.084885 12033.370117 168.092789 4237.540039 169.100967 47454.671875 170.108948 5665.700195 171.116684 76271.273438 173.0961 6820.410156 173.132614 33635.28125 175.112579 19758.330078 175.147415 16872.490234 177.12793 9126.009766 179.085037 11491.75 181.100906 31031.960938 182.108841 5186.950195 183.117081 77556.351562 185.097382 7015.350098 185.132553 70548.929688 187.023148 12198.959961 187.111786 17582.25 187.147797 24868.240234 188.055222 19383.119141 189.126953 13597.929688 189.163605 11534.379883 193.101257 8825.570312 194.108688 16723.130859 195.116913 27899.339844 196.124023 6240.259766 197.132538 46334.878906 198.111694 7539.919922 199.148178 92955.289062 201.127792 6095.759766 201.163406 33160.199219 203.143585 7440.930176 206.066452 24016.359375 207.116714 10892.599609 208.123428 6055.089844 209.112076 7460.689941 209.132477 263239.25 209.147919 3972.719971 209.153351 5558.720215 210.139175 7513.950195 211.148193 82101.03125 212.127289 6181.220215 213.127945 7273.490234 213.16362 105475.0625 215.142242 9184.719727 215.179413 23439.210938 216.050293 18060.519531 221.13176 11498.94043 222.139587 3948.209961 223.148148 53198.390625 225.163574 65851.703125 227.143204 151657.546875 227.178619 69186.132812 229.158356 38786.488281 231.17366 6538.419922 234.036896 7176.819824 234.060791 250750.71875 234.078262 4804.689941 234.085037 5212.129883 235.147369 15702.410156 236.075958 5953.049805 237.163712 40377.539062 239.178925 29339.619141 241.158737 26910.429688 241.194946 36542.089844 243.174377 25532.949219 249.163437 16510.900391 251.179428 17682.769531 252.071625 12724.160156 253.160034 5911.660156 253.194427 27077.349609 254.202362 5858.759766 255.173172 18944.150391 255.210663 5707.25 263.179443 29851.660156 265.194 10061.05957 267.173492 6519.069824 267.21106 6397.009766 269.190765 4156.279785 272.076599 5864.75 277.195129 16863.650391 279.210327 13930.25 281.189728 11598.719727 291.210205 13273.209961 293.22644 53871.691406 295.205505 39895.03125 295.242035 45220.769531 302.175018 5583.720215 309.2229 7196.339844 309.257599 30304.189453 314.087036 5631.069824 316.103668 53741.5 317.2258 13165.120117 319.242004 282802.84375 334.113464 13925.419922 335.237061 56312.710938 337.209595 10139.030273 337.25235 622405.6875 355.262573 9581.120117 356.135803 8883.990234 366.279541 20855.470703 382.148956 5381.200195 392.259583 6646.390137 394.274445 36815.550781 410.27063 15231.209961 412.284607 97104.4375 430.296204 11290.599609 449.490021 5162.640137 462.211884 8093.589844 506.292542 5245.72998 524.306458 4653.25 534.28833 7451.790039 552.294861 24058.640625 570.306274 523544.375 571.306152 4771.140137 588.239563 2875.360107 588.316467 125877.859375 588.411621 7490.709961 606.325806 10374.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016272246 PEPMASS=664.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(31(2)9-8-16(34)10-15(31)11-20(24)35)12-21(32(17,18)3)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=VMJTYRQEBVSFLP-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272246 SCANS=809 50.47961 1748.410034 51.699501 1966.300049 52.254238 2227.709961 54.254929 4085.370117 59.948009 1758.160034 73.809853 2904.580078 73.814407 25802.359375 92.548286 18785.880859 92.554848 20074.529297 96.904793 2295.889893 98.021927 2080.23999 129.102448 7579.580078 145.178879 2755.600098 171.478149 2467.0 215.257797 2994.0 217.030869 2948.0 273.647095 2745.870117 395.256439 4699.430176 400.308014 2317.800049 413.264801 21144.220703 439.462952 2339.050049 452.276062 7213.910156 466.176605 2312.120117 470.288391 36774.101562 488.297882 100398.648438 600.316162 3324.330078 610.2948 3847.919922 618.324951 6764.930176 628.309631 10695.429688 646.318787 53793.921875 664.329834 447842.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016272249 PEPMASS=659.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(31(2)9-8-16(34)10-15(31)11-20(24)35)12-21(32(17,18)3)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=VMJTYRQEBVSFLP-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272249 SCANS=810 51.806519 6588.310059 55.054878 20327.75 56.985939 6895.709961 63.367031 100311.328125 65.368179 46371.660156 67.054604 35612.539062 67.057953 9003.540039 67.369377 9766.839844 69.070419 21309.619141 76.04007 107773.570312 79.054947 39697.628906 81.070534 93209.3125 83.049454 12358.94043 83.086166 18230.839844 85.02903 51758.011719 85.065659 56966.351562 90.855148 8163.390137 91.054817 55079.449219 92.548576 18160.490234 92.554619 14311.660156 93.065262 9339.469727 93.070457 116891.828125 95.013634 44640.660156 95.048813 10316.320312 95.08609 128262.273438 97.028641 9960.820312 97.101303 13106.469727 99.007317 9252.44043 105.070374 154369.578125 106.875359 7748.379883 107.08596 177440.0625 109.064697 15727.889648 109.101593 87210.789062 111.080429 17621.720703 112.039864 10986.519531 112.076088 51583.269531 113.02356 39419.019531 114.054916 27998.400391 117.070641 39280.460938 118.838882 7295.009766 119.078018 11714.450195 119.0858 196330.0625 121.101402 91543.4375 123.080521 46493.449219 123.116623 30642.679688 125.095963 30249.650391 129.069809 30926.210938 131.033356 29534.439453 131.085556 159993.625 132.500427 8783.530273 133.101273 156888.84375 135.079895 17445.759766 135.116714 81853.820312 137.095795 31441.580078 138.09108 17295.160156 140.069809 10595.55957 141.01828 392177.71875 141.069565 15331.179688 142.07753 11576.5 143.074905 12463.910156 143.085587 153661.484375 145.101212 210165.515625 147.116928 135776.59375 149.095963 44144.710938 149.13208 35030.691406 151.110794 16285.790039 152.106583 12608.169922 155.085632 79606.25 156.064117 9626.969727 156.093216 17646.800781 157.101273 274377.46875 158.081238 176304.03125 159.028305 19857.259766 159.116928 241306.078125 161.096573 12342.540039 161.132416 96125.257812 163.11116 29063.560547 163.14743 12483.919922 165.069733 10378.820312 167.084808 25365.289062 168.093063 19261.859375 169.087402 12999.25 169.101212 155094.171875 170.108841 14158.969727 171.116882 208036.984375 172.096436 12813.450195 173.095276 12840.429688 173.132751 116336.15625 175.111572 48274.769531 175.147873 53302.488281 177.127106 23545.529297 179.085709 17816.349609 181.100906 75868.929688 182.108292 15748.320312 183.116669 203511.5 185.096344 43367.070312 185.132507 210934.546875 187.023819 14468.099609 187.111557 50852.070312 187.148239 97267.742188 188.055511 35149.328125 189.127029 34985.730469 189.163086 25590.730469 193.10054 26627.960938 194.109192 34314.140625 195.116547 77931.992188 196.124512 26044.410156 197.132462 127265.023438 198.112198 23363.160156 198.139633 11494.919922 199.110703 15659.660156 199.148178 285760.34375 201.127518 17940.769531 201.163696 93091.96875 203.142441 27668.039062 206.065582 55253.28125 207.116257 21473.539062 209.132462 758092.625 209.148834 11119.490234 209.153336 20021.5 210.140747 18566.470703 211.148026 214308.921875 212.127853 14008.269531 213.129013 21051.039062 213.163696 328823.8125 213.184036 16317.889648 215.142319 25116.689453 215.179123 51056.859375 216.049652 44678.148438 216.100967 27116.919922 217.157715 20031.519531 221.131912 27088.490234 222.140671 11622.599609 223.147919 168028.21875 225.128998 12149.379883 225.163879 184841.375 227.143036 460749.0 227.178238 205644.3125 229.158524 88637.828125 231.174011 20977.199219 234.036575 18868.410156 234.060745 603845.4375 234.079651 12421.950195 235.147949 36962.601562 237.163788 120021.742188 239.179565 107871.21875 241.158295 87373.757812 241.194824 106102.382812 243.173859 68215.0625 249.16391 68010.710938 251.179047 41683.898438 252.071365 35194.480469 253.158585 20997.970703 253.19519 67541.523438 255.174408 84006.453125 255.198715 11357.5 255.210678 9150.400391 261.163208 12159.509766 263.179504 86146.65625 265.194275 34288.929688 267.174744 23220.429688 269.189026 12902.110352 272.07547 14055.400391 277.194641 53860.269531 279.209991 35704.550781 281.189362 28931.960938 281.224976 14582.05957 283.205536 22820.369141 289.19635 11111.870117 291.209564 19467.480469 293.225525 123291.773438 295.205444 133841.640625 295.241638 113762.976562 309.187195 9181.830078 309.220703 31846.080078 309.257416 53868.539062 316.102173 118159.34375 317.225952 24138.990234 319.241821 769128.3125 334.113525 40730.0 335.237793 97761.171875 337.252289 1486132.875 355.260742 28860.439453 364.264679 12974.040039 366.279663 38339.691406 394.274353 100607.6875 410.26944 28950.429688 412.284576 592560.5625 430.294678 159012.828125 448.304321 34913.871094 462.209534 14870.139648 476.225952 10551.730469 524.303894 9524.450195 534.283813 12510.160156 552.297852 60448.089844 570.306091 1752079.5 588.316467 791262.25 606.327515 109514.953125 624.336182 14421.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016272253 PEPMASS=624.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 3) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(31(2)9-8-16(34)10-15(31)11-20(24)35)12-21(32(17,18)3)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=VMJTYRQEBVSFLP-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272253 SCANS=811 54.849541 2167.52002 55.054932 2700.340088 56.014091 3539.070068 58.063389 3715.280029 58.066021 44773.898438 59.06926 7805.200195 60.035931 2677.790039 63.366871 2811.800049 67.055191 2900.22998 68.050117 2716.199951 69.385231 19881.339844 71.653618 2216.969971 76.040077 5995.640137 79.054848 5461.120117 80.350304 2008.599976 81.070427 11776.200195 82.073898 3996.26001 84.045067 10825.610352 84.081421 35525.929688 85.065422 7437.790039 85.084747 15708.879883 86.097031 60452.691406 87.100327 26030.640625 88.104057 2297.590088 91.054642 5373.52002 92.551193 25808.779297 93.070457 11522.490234 94.073868 3043.199951 95.013229 7898.640137 95.086113 17762.519531 96.089592 3464.139893 103.087059 145186.328125 103.094093 5324.470215 103.123383 14089.55957 104.083923 7878.299805 104.090378 45654.539062 104.126633 5472.149902 105.070053 16695.210938 105.091278 11422.719727 106.073463 6126.589844 107.085968 17665.289062 108.089172 7238.680176 109.1017 7172.470215 110.06102 2557.25 112.039307 4789.009766 112.075996 6984.299805 114.055298 26103.199219 115.058617 11752.400391 116.059952 2453.080078 117.069862 4363.319824 119.085663 24680.210938 120.089539 9594.169922 121.101479 10882.740234 122.104767 5555.450195 123.080521 6175.97998 123.117111 4153.129883 125.096603 6098.97998 129.070847 5038.970215 129.102402 1116540.0 129.122101 8022.069824 130.106049 532268.3125 131.033676 3370.389893 131.086151 15476.780273 131.108093 135268.4375 131.120331 4503.649902 131.121979 2428.110107 132.089294 6116.850098 132.110352 19621.880859 133.101166 16056.480469 134.10466 5669.439941 135.080231 2576.73999 135.116791 7249.379883 136.120438 3145.969971 140.07074 5163.319824 141.018234 36545.308594 143.085541 22002.740234 144.088776 6112.439941 145.101181 23080.580078 146.104874 6853.77002 147.117477 14283.629883 148.120331 6395.359863 149.096024 4381.299805 149.133362 3934.840088 150.136734 3078.550049 151.112122 4258.310059 152.106537 3857.459961 155.086105 9922.75 157.10144 25939.039062 158.081329 8390.05957 158.104843 14778.370117 159.117157 25199.980469 160.120438 9316.799805 161.132599 8327.780273 162.136307 3550.800049 163.139099 2828.340088 167.086258 3358.060059 169.101059 15389.330078 170.105225 10037.799805 171.117172 22231.269531 172.120239 7254.819824 173.132904 5883.959961 174.135971 6423.279785 174.159973 6702.669922 175.112061 3853.320068 175.149567 3588.310059 176.114349 2911.25 181.100937 7934.680176 183.117279 18551.220703 184.119858 9980.290039 185.132584 21258.199219 186.135391 11094.870117 187.112671 4057.780029 187.135818 2977.399902 187.150421 4470.629883 188.055084 3709.72998 188.152298 2995.590088 189.163925 3504.050049 190.167282 3709.51001 195.118774 4892.399902 196.122589 5178.009766 197.132477 14913.419922 198.135605 5421.390137 199.148895 25040.570312 200.151733 10585.969727 201.165573 4504.819824 202.167831 5161.089844 206.065689 3330.899902 207.116257 3789.389893 208.122879 3111.280029 208.694092 3017.560059 209.132416 54503.550781 210.136383 24600.740234 211.149994 21603.460938 212.150177 10649.799805 213.164688 25374.800781 214.167206 11541.360352 215.172592 9223.150391 216.173721 2812.77002 217.16066 3067.439941 221.13298 4523.850098 223.147675 15554.400391 224.151947 11138.969727 225.164627 15716.580078 226.167038 11297.219727 227.143158 31792.660156 227.179321 17529.289062 228.146652 17863.060547 228.182922 8475.200195 229.15712 8078.77002 229.187424 4065.75 230.162247 5004.919922 231.166183 3568.679932 234.060181 37722.019531 235.147232 5318.560059 237.164062 9638.769531 238.167068 10710.900391 239.176971 8173.149902 240.182251 4302.049805 241.158615 3700.5 242.161057 3399.0 242.198563 3666.419922 243.174149 5972.660156 244.176453 5291.580078 245.18364 3811.709961 249.163071 4561.279785 250.168152 4836.47998 251.177704 6979.740234 252.184616 3665.939941 253.194763 5044.890137 255.173859 9032.94043 256.177582 9409.040039 257.181885 3912.389893 263.179291 9232.929688 264.184204 4195.029785 265.187561 3862.310059 266.195496 3182.189941 277.195862 6023.100098 279.201935 3249.600098 282.193634 4492.740234 283.198792 3033.610107 284.20929 2729.23999 284.241943 3732.47998 293.226898 15144.339844 294.231537 14167.480469 295.205475 9247.740234 295.237427 18573.599609 296.044678 2772.620117 296.208679 14760.94043 296.243988 22385.789062 297.212769 11586.740234 297.248779 10791.30957 298.217163 5999.47998 298.251007 6159.779785 309.258057 6575.279785 313.24469 3573.120117 316.102173 5834.319824 317.226196 3721.77002 319.241425 59453.359375 320.244904 45897.0 321.249023 36051.261719 322.252319 24022.480469 335.239044 7900.299805 336.243103 4155.390137 337.252228 109721.09375 338.255432 100491.242188 339.259003 99448.960938 340.262299 77533.078125 356.265625 6529.609863 357.271698 7464.569824 358.272766 7627.359863 366.279968 8626.44043 367.282501 13190.160156 368.286011 11547.25 369.289398 10211.740234 394.274017 27574.529297 395.277405 91515.46875 396.280304 112530.617188 397.244904 1876.469971 397.283508 117174.59375 412.286804 15794.799805 413.286774 31292.449219 414.291229 38156.628906 415.29422 57773.929688 433.305756 3147.909912 439.331146 4219.540039 440.335052 21374.740234 441.339355 31824.279297 442.340546 46928.96875 457.341278 3047.23999 458.345184 16482.470703 459.348938 24441.980469 460.351105 45221.921875 476.354614 3755.280029 477.360199 9365.160156 478.361969 14349.700195 495.368469 4121.109863 496.374481 6610.5 552.295532 3299.949951 570.222473 5505.25 570.305908 54046.609375 588.319641 6741.410156 606.454407 5938.120117 624.467346 397357.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016272256 PEPMASS=642.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(34)10-15(31)11-20(24)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=KWHWNAUFBUTUKT-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272256 SCANS=812 55.018581 5752.640137 55.054871 9317.730469 63.36697 30128.699219 65.368057 5627.47998 67.054672 12402.209961 69.070412 5652.25 76.040176 25783.119141 79.054947 21449.119141 81.070572 32660.869141 83.085861 6581.290039 85.029251 19283.009766 85.064972 16109.769531 91.055 18107.240234 92.552116 31943.730469 93.07048 43383.78125 95.013184 38683.710938 95.049606 3798.48999 95.086037 47171.289062 97.028954 4902.540039 97.101402 4710.509766 105.064163 4816.040039 105.07032 64897.441406 107.085899 60490.351562 109.064934 4196.359863 109.101738 29552.759766 111.080383 5393.779785 112.076134 21943.669922 113.023277 8069.680176 114.055328 20338.480469 117.070297 18064.720703 119.077797 5554.419922 119.085762 70378.492188 121.101341 38547.410156 123.007317 5535.439941 123.080177 22351.210938 123.116699 9717.889648 125.095947 15891.019531 128.061493 4428.180176 129.069778 12696.19043 131.033798 6650.299805 131.077499 4482.390137 131.085754 49843.839844 133.093048 4102.209961 133.10144 53415.25 135.11676 29913.679688 137.095474 8884.360352 138.091125 8090.160156 140.070267 10824.55957 141.01828 204361.921875 141.06955 8624.759766 142.077408 10341.610352 143.085602 63477.148438 144.093918 5799.310059 145.101151 80460.210938 147.116943 39220.421875 149.095856 13079.120117 149.132217 14945.25 151.111267 9989.740234 152.10672 5916.450195 155.085495 38603.960938 156.065002 5194.430176 156.093842 6201.22998 157.101334 97559.8125 158.081116 44768.378906 159.028107 8244.669922 159.079712 5887.72998 159.116852 101894.492188 161.132416 35469.210938 163.111511 5451.669922 163.148209 5613.220215 167.084885 12033.370117 168.092789 4237.540039 169.100967 47454.671875 170.108948 5665.700195 171.116684 76271.273438 173.0961 6820.410156 173.132614 33635.28125 175.112579 19758.330078 175.147415 16872.490234 177.12793 9126.009766 179.085037 11491.75 181.100906 31031.960938 182.108841 5186.950195 183.117081 77556.351562 185.097382 7015.350098 185.132553 70548.929688 187.023148 12198.959961 187.111786 17582.25 187.147797 24868.240234 188.055222 19383.119141 189.126953 13597.929688 189.163605 11534.379883 193.101257 8825.570312 194.108688 16723.130859 195.116913 27899.339844 196.124023 6240.259766 197.132538 46334.878906 198.111694 7539.919922 199.148178 92955.289062 201.127792 6095.759766 201.163406 33160.199219 203.143585 7440.930176 206.066452 24016.359375 207.116714 10892.599609 208.123428 6055.089844 209.112076 7460.689941 209.132477 263239.25 209.147919 3972.719971 209.153351 5558.720215 210.139175 7513.950195 211.148193 82101.03125 212.127289 6181.220215 213.127945 7273.490234 213.16362 105475.0625 215.142242 9184.719727 215.179413 23439.210938 216.050293 18060.519531 221.13176 11498.94043 222.139587 3948.209961 223.148148 53198.390625 225.163574 65851.703125 227.143204 151657.546875 227.178619 69186.132812 229.158356 38786.488281 231.17366 6538.419922 234.036896 7176.819824 234.060791 250750.71875 234.078262 4804.689941 234.085037 5212.129883 235.147369 15702.410156 236.075958 5953.049805 237.163712 40377.539062 239.178925 29339.619141 241.158737 26910.429688 241.194946 36542.089844 243.174377 25532.949219 249.163437 16510.900391 251.179428 17682.769531 252.071625 12724.160156 253.160034 5911.660156 253.194427 27077.349609 254.202362 5858.759766 255.173172 18944.150391 255.210663 5707.25 263.179443 29851.660156 265.194 10061.05957 267.173492 6519.069824 267.21106 6397.009766 269.190765 4156.279785 272.076599 5864.75 277.195129 16863.650391 279.210327 13930.25 281.189728 11598.719727 291.210205 13273.209961 293.22644 53871.691406 295.205505 39895.03125 295.242035 45220.769531 302.175018 5583.720215 309.2229 7196.339844 309.257599 30304.189453 314.087036 5631.069824 316.103668 53741.5 317.2258 13165.120117 319.242004 282802.84375 334.113464 13925.419922 335.237061 56312.710938 337.209595 10139.030273 337.25235 622405.6875 355.262573 9581.120117 356.135803 8883.990234 366.279541 20855.470703 382.148956 5381.200195 392.259583 6646.390137 394.274445 36815.550781 410.27063 15231.209961 412.284607 97104.4375 430.296204 11290.599609 449.490021 5162.640137 462.211884 8093.589844 506.292542 5245.72998 524.306458 4653.25 534.28833 7451.790039 552.294861 24058.640625 570.306274 523544.375 571.306152 4771.140137 588.239563 2875.360107 588.316467 125877.859375 588.411621 7490.709961 606.325806 10374.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016272259 PEPMASS=664.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(34)10-15(31)11-20(24)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=KWHWNAUFBUTUKT-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272259 SCANS=813 50.47961 1748.410034 51.699501 1966.300049 52.254238 2227.709961 54.254929 4085.370117 59.948009 1758.160034 73.809853 2904.580078 73.814407 25802.359375 92.548286 18785.880859 92.554848 20074.529297 96.904793 2295.889893 98.021927 2080.23999 129.102448 7579.580078 145.178879 2755.600098 171.478149 2467.0 215.257797 2994.0 217.030869 2948.0 273.647095 2745.870117 395.256439 4699.430176 400.308014 2317.800049 413.264801 21144.220703 439.462952 2339.050049 452.276062 7213.910156 466.176605 2312.120117 470.288391 36774.101562 488.297882 100398.648438 600.316162 3324.330078 610.2948 3847.919922 618.324951 6764.930176 628.309631 10695.429688 646.318787 53793.921875 664.329834 447842.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016272262 PEPMASS=659.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(34)10-15(31)11-20(24)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=KWHWNAUFBUTUKT-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272262 SCANS=814 51.806519 6588.310059 55.054878 20327.75 56.985939 6895.709961 63.367031 100311.328125 65.368179 46371.660156 67.054604 35612.539062 67.057953 9003.540039 67.369377 9766.839844 69.070419 21309.619141 76.04007 107773.570312 79.054947 39697.628906 81.070534 93209.3125 83.049454 12358.94043 83.086166 18230.839844 85.02903 51758.011719 85.065659 56966.351562 90.855148 8163.390137 91.054817 55079.449219 92.548576 18160.490234 92.554619 14311.660156 93.065262 9339.469727 93.070457 116891.828125 95.013634 44640.660156 95.048813 10316.320312 95.08609 128262.273438 97.028641 9960.820312 97.101303 13106.469727 99.007317 9252.44043 105.070374 154369.578125 106.875359 7748.379883 107.08596 177440.0625 109.064697 15727.889648 109.101593 87210.789062 111.080429 17621.720703 112.039864 10986.519531 112.076088 51583.269531 113.02356 39419.019531 114.054916 27998.400391 117.070641 39280.460938 118.838882 7295.009766 119.078018 11714.450195 119.0858 196330.0625 121.101402 91543.4375 123.080521 46493.449219 123.116623 30642.679688 125.095963 30249.650391 129.069809 30926.210938 131.033356 29534.439453 131.085556 159993.625 132.500427 8783.530273 133.101273 156888.84375 135.079895 17445.759766 135.116714 81853.820312 137.095795 31441.580078 138.09108 17295.160156 140.069809 10595.55957 141.01828 392177.71875 141.069565 15331.179688 142.07753 11576.5 143.074905 12463.910156 143.085587 153661.484375 145.101212 210165.515625 147.116928 135776.59375 149.095963 44144.710938 149.13208 35030.691406 151.110794 16285.790039 152.106583 12608.169922 155.085632 79606.25 156.064117 9626.969727 156.093216 17646.800781 157.101273 274377.46875 158.081238 176304.03125 159.028305 19857.259766 159.116928 241306.078125 161.096573 12342.540039 161.132416 96125.257812 163.11116 29063.560547 163.14743 12483.919922 165.069733 10378.820312 167.084808 25365.289062 168.093063 19261.859375 169.087402 12999.25 169.101212 155094.171875 170.108841 14158.969727 171.116882 208036.984375 172.096436 12813.450195 173.095276 12840.429688 173.132751 116336.15625 175.111572 48274.769531 175.147873 53302.488281 177.127106 23545.529297 179.085709 17816.349609 181.100906 75868.929688 182.108292 15748.320312 183.116669 203511.5 185.096344 43367.070312 185.132507 210934.546875 187.023819 14468.099609 187.111557 50852.070312 187.148239 97267.742188 188.055511 35149.328125 189.127029 34985.730469 189.163086 25590.730469 193.10054 26627.960938 194.109192 34314.140625 195.116547 77931.992188 196.124512 26044.410156 197.132462 127265.023438 198.112198 23363.160156 198.139633 11494.919922 199.110703 15659.660156 199.148178 285760.34375 201.127518 17940.769531 201.163696 93091.96875 203.142441 27668.039062 206.065582 55253.28125 207.116257 21473.539062 209.132462 758092.625 209.148834 11119.490234 209.153336 20021.5 210.140747 18566.470703 211.148026 214308.921875 212.127853 14008.269531 213.129013 21051.039062 213.163696 328823.8125 213.184036 16317.889648 215.142319 25116.689453 215.179123 51056.859375 216.049652 44678.148438 216.100967 27116.919922 217.157715 20031.519531 221.131912 27088.490234 222.140671 11622.599609 223.147919 168028.21875 225.128998 12149.379883 225.163879 184841.375 227.143036 460749.0 227.178238 205644.3125 229.158524 88637.828125 231.174011 20977.199219 234.036575 18868.410156 234.060745 603845.4375 234.079651 12421.950195 235.147949 36962.601562 237.163788 120021.742188 239.179565 107871.21875 241.158295 87373.757812 241.194824 106102.382812 243.173859 68215.0625 249.16391 68010.710938 251.179047 41683.898438 252.071365 35194.480469 253.158585 20997.970703 253.19519 67541.523438 255.174408 84006.453125 255.198715 11357.5 255.210678 9150.400391 261.163208 12159.509766 263.179504 86146.65625 265.194275 34288.929688 267.174744 23220.429688 269.189026 12902.110352 272.07547 14055.400391 277.194641 53860.269531 279.209991 35704.550781 281.189362 28931.960938 281.224976 14582.05957 283.205536 22820.369141 289.19635 11111.870117 291.209564 19467.480469 293.225525 123291.773438 295.205444 133841.640625 295.241638 113762.976562 309.187195 9181.830078 309.220703 31846.080078 309.257416 53868.539062 316.102173 118159.34375 317.225952 24138.990234 319.241821 769128.3125 334.113525 40730.0 335.237793 97761.171875 337.252289 1486132.875 355.260742 28860.439453 364.264679 12974.040039 366.279663 38339.691406 394.274353 100607.6875 410.26944 28950.429688 412.284576 592560.5625 430.294678 159012.828125 448.304321 34913.871094 462.209534 14870.139648 476.225952 10551.730469 524.303894 9524.450195 534.283813 12510.160156 552.297852 60448.089844 570.306091 1752079.5 588.316467 791262.25 606.327515 109514.953125 624.336182 14421.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016272265 PEPMASS=624.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 3) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(34)10-15(31)11-20(24)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=KWHWNAUFBUTUKT-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272265 SCANS=815 54.849541 2167.52002 55.054932 2700.340088 56.014091 3539.070068 58.063389 3715.280029 58.066021 44773.898438 59.06926 7805.200195 60.035931 2677.790039 63.366871 2811.800049 67.055191 2900.22998 68.050117 2716.199951 69.385231 19881.339844 71.653618 2216.969971 76.040077 5995.640137 79.054848 5461.120117 80.350304 2008.599976 81.070427 11776.200195 82.073898 3996.26001 84.045067 10825.610352 84.081421 35525.929688 85.065422 7437.790039 85.084747 15708.879883 86.097031 60452.691406 87.100327 26030.640625 88.104057 2297.590088 91.054642 5373.52002 92.551193 25808.779297 93.070457 11522.490234 94.073868 3043.199951 95.013229 7898.640137 95.086113 17762.519531 96.089592 3464.139893 103.087059 145186.328125 103.094093 5324.470215 103.123383 14089.55957 104.083923 7878.299805 104.090378 45654.539062 104.126633 5472.149902 105.070053 16695.210938 105.091278 11422.719727 106.073463 6126.589844 107.085968 17665.289062 108.089172 7238.680176 109.1017 7172.470215 110.06102 2557.25 112.039307 4789.009766 112.075996 6984.299805 114.055298 26103.199219 115.058617 11752.400391 116.059952 2453.080078 117.069862 4363.319824 119.085663 24680.210938 120.089539 9594.169922 121.101479 10882.740234 122.104767 5555.450195 123.080521 6175.97998 123.117111 4153.129883 125.096603 6098.97998 129.070847 5038.970215 129.102402 1116540.0 129.122101 8022.069824 130.106049 532268.3125 131.033676 3370.389893 131.086151 15476.780273 131.108093 135268.4375 131.120331 4503.649902 131.121979 2428.110107 132.089294 6116.850098 132.110352 19621.880859 133.101166 16056.480469 134.10466 5669.439941 135.080231 2576.73999 135.116791 7249.379883 136.120438 3145.969971 140.07074 5163.319824 141.018234 36545.308594 143.085541 22002.740234 144.088776 6112.439941 145.101181 23080.580078 146.104874 6853.77002 147.117477 14283.629883 148.120331 6395.359863 149.096024 4381.299805 149.133362 3934.840088 150.136734 3078.550049 151.112122 4258.310059 152.106537 3857.459961 155.086105 9922.75 157.10144 25939.039062 158.081329 8390.05957 158.104843 14778.370117 159.117157 25199.980469 160.120438 9316.799805 161.132599 8327.780273 162.136307 3550.800049 163.139099 2828.340088 167.086258 3358.060059 169.101059 15389.330078 170.105225 10037.799805 171.117172 22231.269531 172.120239 7254.819824 173.132904 5883.959961 174.135971 6423.279785 174.159973 6702.669922 175.112061 3853.320068 175.149567 3588.310059 176.114349 2911.25 181.100937 7934.680176 183.117279 18551.220703 184.119858 9980.290039 185.132584 21258.199219 186.135391 11094.870117 187.112671 4057.780029 187.135818 2977.399902 187.150421 4470.629883 188.055084 3709.72998 188.152298 2995.590088 189.163925 3504.050049 190.167282 3709.51001 195.118774 4892.399902 196.122589 5178.009766 197.132477 14913.419922 198.135605 5421.390137 199.148895 25040.570312 200.151733 10585.969727 201.165573 4504.819824 202.167831 5161.089844 206.065689 3330.899902 207.116257 3789.389893 208.122879 3111.280029 208.694092 3017.560059 209.132416 54503.550781 210.136383 24600.740234 211.149994 21603.460938 212.150177 10649.799805 213.164688 25374.800781 214.167206 11541.360352 215.172592 9223.150391 216.173721 2812.77002 217.16066 3067.439941 221.13298 4523.850098 223.147675 15554.400391 224.151947 11138.969727 225.164627 15716.580078 226.167038 11297.219727 227.143158 31792.660156 227.179321 17529.289062 228.146652 17863.060547 228.182922 8475.200195 229.15712 8078.77002 229.187424 4065.75 230.162247 5004.919922 231.166183 3568.679932 234.060181 37722.019531 235.147232 5318.560059 237.164062 9638.769531 238.167068 10710.900391 239.176971 8173.149902 240.182251 4302.049805 241.158615 3700.5 242.161057 3399.0 242.198563 3666.419922 243.174149 5972.660156 244.176453 5291.580078 245.18364 3811.709961 249.163071 4561.279785 250.168152 4836.47998 251.177704 6979.740234 252.184616 3665.939941 253.194763 5044.890137 255.173859 9032.94043 256.177582 9409.040039 257.181885 3912.389893 263.179291 9232.929688 264.184204 4195.029785 265.187561 3862.310059 266.195496 3182.189941 277.195862 6023.100098 279.201935 3249.600098 282.193634 4492.740234 283.198792 3033.610107 284.20929 2729.23999 284.241943 3732.47998 293.226898 15144.339844 294.231537 14167.480469 295.205475 9247.740234 295.237427 18573.599609 296.044678 2772.620117 296.208679 14760.94043 296.243988 22385.789062 297.212769 11586.740234 297.248779 10791.30957 298.217163 5999.47998 298.251007 6159.779785 309.258057 6575.279785 313.24469 3573.120117 316.102173 5834.319824 317.226196 3721.77002 319.241425 59453.359375 320.244904 45897.0 321.249023 36051.261719 322.252319 24022.480469 335.239044 7900.299805 336.243103 4155.390137 337.252228 109721.09375 338.255432 100491.242188 339.259003 99448.960938 340.262299 77533.078125 356.265625 6529.609863 357.271698 7464.569824 358.272766 7627.359863 366.279968 8626.44043 367.282501 13190.160156 368.286011 11547.25 369.289398 10211.740234 394.274017 27574.529297 395.277405 91515.46875 396.280304 112530.617188 397.244904 1876.469971 397.283508 117174.59375 412.286804 15794.799805 413.286774 31292.449219 414.291229 38156.628906 415.29422 57773.929688 433.305756 3147.909912 439.331146 4219.540039 440.335052 21374.740234 441.339355 31824.279297 442.340546 46928.96875 457.341278 3047.23999 458.345184 16482.470703 459.348938 24441.980469 460.351105 45221.921875 476.354614 3755.280029 477.360199 9365.160156 478.361969 14349.700195 495.368469 4121.109863 496.374481 6610.5 552.295532 3299.949951 570.222473 5505.25 570.305908 54046.609375 588.319641 6741.410156 606.454407 5938.120117 624.467346 397357.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016272268 PEPMASS=642.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=RXHBIFOOPGGJPV-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272268 SCANS=816 55.018581 5752.640137 55.054871 9317.730469 63.36697 30128.699219 65.368057 5627.47998 67.054672 12402.209961 69.070412 5652.25 76.040176 25783.119141 79.054947 21449.119141 81.070572 32660.869141 83.085861 6581.290039 85.029251 19283.009766 85.064972 16109.769531 91.055 18107.240234 92.552116 31943.730469 93.07048 43383.78125 95.013184 38683.710938 95.049606 3798.48999 95.086037 47171.289062 97.028954 4902.540039 97.101402 4710.509766 105.064163 4816.040039 105.07032 64897.441406 107.085899 60490.351562 109.064934 4196.359863 109.101738 29552.759766 111.080383 5393.779785 112.076134 21943.669922 113.023277 8069.680176 114.055328 20338.480469 117.070297 18064.720703 119.077797 5554.419922 119.085762 70378.492188 121.101341 38547.410156 123.007317 5535.439941 123.080177 22351.210938 123.116699 9717.889648 125.095947 15891.019531 128.061493 4428.180176 129.069778 12696.19043 131.033798 6650.299805 131.077499 4482.390137 131.085754 49843.839844 133.093048 4102.209961 133.10144 53415.25 135.11676 29913.679688 137.095474 8884.360352 138.091125 8090.160156 140.070267 10824.55957 141.01828 204361.921875 141.06955 8624.759766 142.077408 10341.610352 143.085602 63477.148438 144.093918 5799.310059 145.101151 80460.210938 147.116943 39220.421875 149.095856 13079.120117 149.132217 14945.25 151.111267 9989.740234 152.10672 5916.450195 155.085495 38603.960938 156.065002 5194.430176 156.093842 6201.22998 157.101334 97559.8125 158.081116 44768.378906 159.028107 8244.669922 159.079712 5887.72998 159.116852 101894.492188 161.132416 35469.210938 163.111511 5451.669922 163.148209 5613.220215 167.084885 12033.370117 168.092789 4237.540039 169.100967 47454.671875 170.108948 5665.700195 171.116684 76271.273438 173.0961 6820.410156 173.132614 33635.28125 175.112579 19758.330078 175.147415 16872.490234 177.12793 9126.009766 179.085037 11491.75 181.100906 31031.960938 182.108841 5186.950195 183.117081 77556.351562 185.097382 7015.350098 185.132553 70548.929688 187.023148 12198.959961 187.111786 17582.25 187.147797 24868.240234 188.055222 19383.119141 189.126953 13597.929688 189.163605 11534.379883 193.101257 8825.570312 194.108688 16723.130859 195.116913 27899.339844 196.124023 6240.259766 197.132538 46334.878906 198.111694 7539.919922 199.148178 92955.289062 201.127792 6095.759766 201.163406 33160.199219 203.143585 7440.930176 206.066452 24016.359375 207.116714 10892.599609 208.123428 6055.089844 209.112076 7460.689941 209.132477 263239.25 209.147919 3972.719971 209.153351 5558.720215 210.139175 7513.950195 211.148193 82101.03125 212.127289 6181.220215 213.127945 7273.490234 213.16362 105475.0625 215.142242 9184.719727 215.179413 23439.210938 216.050293 18060.519531 221.13176 11498.94043 222.139587 3948.209961 223.148148 53198.390625 225.163574 65851.703125 227.143204 151657.546875 227.178619 69186.132812 229.158356 38786.488281 231.17366 6538.419922 234.036896 7176.819824 234.060791 250750.71875 234.078262 4804.689941 234.085037 5212.129883 235.147369 15702.410156 236.075958 5953.049805 237.163712 40377.539062 239.178925 29339.619141 241.158737 26910.429688 241.194946 36542.089844 243.174377 25532.949219 249.163437 16510.900391 251.179428 17682.769531 252.071625 12724.160156 253.160034 5911.660156 253.194427 27077.349609 254.202362 5858.759766 255.173172 18944.150391 255.210663 5707.25 263.179443 29851.660156 265.194 10061.05957 267.173492 6519.069824 267.21106 6397.009766 269.190765 4156.279785 272.076599 5864.75 277.195129 16863.650391 279.210327 13930.25 281.189728 11598.719727 291.210205 13273.209961 293.22644 53871.691406 295.205505 39895.03125 295.242035 45220.769531 302.175018 5583.720215 309.2229 7196.339844 309.257599 30304.189453 314.087036 5631.069824 316.103668 53741.5 317.2258 13165.120117 319.242004 282802.84375 334.113464 13925.419922 335.237061 56312.710938 337.209595 10139.030273 337.25235 622405.6875 355.262573 9581.120117 356.135803 8883.990234 366.279541 20855.470703 382.148956 5381.200195 392.259583 6646.390137 394.274445 36815.550781 410.27063 15231.209961 412.284607 97104.4375 430.296204 11290.599609 449.490021 5162.640137 462.211884 8093.589844 506.292542 5245.72998 524.306458 4653.25 534.28833 7451.790039 552.294861 24058.640625 570.306274 523544.375 571.306152 4771.140137 588.239563 2875.360107 588.316467 125877.859375 588.411621 7490.709961 606.325806 10374.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016272271 PEPMASS=664.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=RXHBIFOOPGGJPV-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272271 SCANS=817 50.47961 1748.410034 51.699501 1966.300049 52.254238 2227.709961 54.254929 4085.370117 59.948009 1758.160034 73.809853 2904.580078 73.814407 25802.359375 92.548286 18785.880859 92.554848 20074.529297 96.904793 2295.889893 98.021927 2080.23999 129.102448 7579.580078 145.178879 2755.600098 171.478149 2467.0 215.257797 2994.0 217.030869 2948.0 273.647095 2745.870117 395.256439 4699.430176 400.308014 2317.800049 413.264801 21144.220703 439.462952 2339.050049 452.276062 7213.910156 466.176605 2312.120117 470.288391 36774.101562 488.297882 100398.648438 600.316162 3324.330078 610.2948 3847.919922 618.324951 6764.930176 628.309631 10695.429688 646.318787 53793.921875 664.329834 447842.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016272274 PEPMASS=659.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=RXHBIFOOPGGJPV-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272274 SCANS=818 51.806519 6588.310059 55.054878 20327.75 56.985939 6895.709961 63.367031 100311.328125 65.368179 46371.660156 67.054604 35612.539062 67.057953 9003.540039 67.369377 9766.839844 69.070419 21309.619141 76.04007 107773.570312 79.054947 39697.628906 81.070534 93209.3125 83.049454 12358.94043 83.086166 18230.839844 85.02903 51758.011719 85.065659 56966.351562 90.855148 8163.390137 91.054817 55079.449219 92.548576 18160.490234 92.554619 14311.660156 93.065262 9339.469727 93.070457 116891.828125 95.013634 44640.660156 95.048813 10316.320312 95.08609 128262.273438 97.028641 9960.820312 97.101303 13106.469727 99.007317 9252.44043 105.070374 154369.578125 106.875359 7748.379883 107.08596 177440.0625 109.064697 15727.889648 109.101593 87210.789062 111.080429 17621.720703 112.039864 10986.519531 112.076088 51583.269531 113.02356 39419.019531 114.054916 27998.400391 117.070641 39280.460938 118.838882 7295.009766 119.078018 11714.450195 119.0858 196330.0625 121.101402 91543.4375 123.080521 46493.449219 123.116623 30642.679688 125.095963 30249.650391 129.069809 30926.210938 131.033356 29534.439453 131.085556 159993.625 132.500427 8783.530273 133.101273 156888.84375 135.079895 17445.759766 135.116714 81853.820312 137.095795 31441.580078 138.09108 17295.160156 140.069809 10595.55957 141.01828 392177.71875 141.069565 15331.179688 142.07753 11576.5 143.074905 12463.910156 143.085587 153661.484375 145.101212 210165.515625 147.116928 135776.59375 149.095963 44144.710938 149.13208 35030.691406 151.110794 16285.790039 152.106583 12608.169922 155.085632 79606.25 156.064117 9626.969727 156.093216 17646.800781 157.101273 274377.46875 158.081238 176304.03125 159.028305 19857.259766 159.116928 241306.078125 161.096573 12342.540039 161.132416 96125.257812 163.11116 29063.560547 163.14743 12483.919922 165.069733 10378.820312 167.084808 25365.289062 168.093063 19261.859375 169.087402 12999.25 169.101212 155094.171875 170.108841 14158.969727 171.116882 208036.984375 172.096436 12813.450195 173.095276 12840.429688 173.132751 116336.15625 175.111572 48274.769531 175.147873 53302.488281 177.127106 23545.529297 179.085709 17816.349609 181.100906 75868.929688 182.108292 15748.320312 183.116669 203511.5 185.096344 43367.070312 185.132507 210934.546875 187.023819 14468.099609 187.111557 50852.070312 187.148239 97267.742188 188.055511 35149.328125 189.127029 34985.730469 189.163086 25590.730469 193.10054 26627.960938 194.109192 34314.140625 195.116547 77931.992188 196.124512 26044.410156 197.132462 127265.023438 198.112198 23363.160156 198.139633 11494.919922 199.110703 15659.660156 199.148178 285760.34375 201.127518 17940.769531 201.163696 93091.96875 203.142441 27668.039062 206.065582 55253.28125 207.116257 21473.539062 209.132462 758092.625 209.148834 11119.490234 209.153336 20021.5 210.140747 18566.470703 211.148026 214308.921875 212.127853 14008.269531 213.129013 21051.039062 213.163696 328823.8125 213.184036 16317.889648 215.142319 25116.689453 215.179123 51056.859375 216.049652 44678.148438 216.100967 27116.919922 217.157715 20031.519531 221.131912 27088.490234 222.140671 11622.599609 223.147919 168028.21875 225.128998 12149.379883 225.163879 184841.375 227.143036 460749.0 227.178238 205644.3125 229.158524 88637.828125 231.174011 20977.199219 234.036575 18868.410156 234.060745 603845.4375 234.079651 12421.950195 235.147949 36962.601562 237.163788 120021.742188 239.179565 107871.21875 241.158295 87373.757812 241.194824 106102.382812 243.173859 68215.0625 249.16391 68010.710938 251.179047 41683.898438 252.071365 35194.480469 253.158585 20997.970703 253.19519 67541.523438 255.174408 84006.453125 255.198715 11357.5 255.210678 9150.400391 261.163208 12159.509766 263.179504 86146.65625 265.194275 34288.929688 267.174744 23220.429688 269.189026 12902.110352 272.07547 14055.400391 277.194641 53860.269531 279.209991 35704.550781 281.189362 28931.960938 281.224976 14582.05957 283.205536 22820.369141 289.19635 11111.870117 291.209564 19467.480469 293.225525 123291.773438 295.205444 133841.640625 295.241638 113762.976562 309.187195 9181.830078 309.220703 31846.080078 309.257416 53868.539062 316.102173 118159.34375 317.225952 24138.990234 319.241821 769128.3125 334.113525 40730.0 335.237793 97761.171875 337.252289 1486132.875 355.260742 28860.439453 364.264679 12974.040039 366.279663 38339.691406 394.274353 100607.6875 410.26944 28950.429688 412.284576 592560.5625 430.294678 159012.828125 448.304321 34913.871094 462.209534 14870.139648 476.225952 10551.730469 524.303894 9524.450195 534.283813 12510.160156 552.297852 60448.089844 570.306091 1752079.5 588.316467 791262.25 606.327515 109514.953125 624.336182 14421.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016272277 PEPMASS=624.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Glucuronic_acid (known isomers: 2; isobaric peaks in run: 3) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30(43)28-26(40)25(39)27(41)29(42)45-28/h14-21,24-29,34-35,39-42H,4-13H2,1-3H3,(H,33,36)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=RXHBIFOOPGGJPV-BYANBACSSA-N PUBMED=GCA_GA.mzML:scan:1598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272277 SCANS=819 54.849541 2167.52002 55.054932 2700.340088 56.014091 3539.070068 58.063389 3715.280029 58.066021 44773.898438 59.06926 7805.200195 60.035931 2677.790039 63.366871 2811.800049 67.055191 2900.22998 68.050117 2716.199951 69.385231 19881.339844 71.653618 2216.969971 76.040077 5995.640137 79.054848 5461.120117 80.350304 2008.599976 81.070427 11776.200195 82.073898 3996.26001 84.045067 10825.610352 84.081421 35525.929688 85.065422 7437.790039 85.084747 15708.879883 86.097031 60452.691406 87.100327 26030.640625 88.104057 2297.590088 91.054642 5373.52002 92.551193 25808.779297 93.070457 11522.490234 94.073868 3043.199951 95.013229 7898.640137 95.086113 17762.519531 96.089592 3464.139893 103.087059 145186.328125 103.094093 5324.470215 103.123383 14089.55957 104.083923 7878.299805 104.090378 45654.539062 104.126633 5472.149902 105.070053 16695.210938 105.091278 11422.719727 106.073463 6126.589844 107.085968 17665.289062 108.089172 7238.680176 109.1017 7172.470215 110.06102 2557.25 112.039307 4789.009766 112.075996 6984.299805 114.055298 26103.199219 115.058617 11752.400391 116.059952 2453.080078 117.069862 4363.319824 119.085663 24680.210938 120.089539 9594.169922 121.101479 10882.740234 122.104767 5555.450195 123.080521 6175.97998 123.117111 4153.129883 125.096603 6098.97998 129.070847 5038.970215 129.102402 1116540.0 129.122101 8022.069824 130.106049 532268.3125 131.033676 3370.389893 131.086151 15476.780273 131.108093 135268.4375 131.120331 4503.649902 131.121979 2428.110107 132.089294 6116.850098 132.110352 19621.880859 133.101166 16056.480469 134.10466 5669.439941 135.080231 2576.73999 135.116791 7249.379883 136.120438 3145.969971 140.07074 5163.319824 141.018234 36545.308594 143.085541 22002.740234 144.088776 6112.439941 145.101181 23080.580078 146.104874 6853.77002 147.117477 14283.629883 148.120331 6395.359863 149.096024 4381.299805 149.133362 3934.840088 150.136734 3078.550049 151.112122 4258.310059 152.106537 3857.459961 155.086105 9922.75 157.10144 25939.039062 158.081329 8390.05957 158.104843 14778.370117 159.117157 25199.980469 160.120438 9316.799805 161.132599 8327.780273 162.136307 3550.800049 163.139099 2828.340088 167.086258 3358.060059 169.101059 15389.330078 170.105225 10037.799805 171.117172 22231.269531 172.120239 7254.819824 173.132904 5883.959961 174.135971 6423.279785 174.159973 6702.669922 175.112061 3853.320068 175.149567 3588.310059 176.114349 2911.25 181.100937 7934.680176 183.117279 18551.220703 184.119858 9980.290039 185.132584 21258.199219 186.135391 11094.870117 187.112671 4057.780029 187.135818 2977.399902 187.150421 4470.629883 188.055084 3709.72998 188.152298 2995.590088 189.163925 3504.050049 190.167282 3709.51001 195.118774 4892.399902 196.122589 5178.009766 197.132477 14913.419922 198.135605 5421.390137 199.148895 25040.570312 200.151733 10585.969727 201.165573 4504.819824 202.167831 5161.089844 206.065689 3330.899902 207.116257 3789.389893 208.122879 3111.280029 208.694092 3017.560059 209.132416 54503.550781 210.136383 24600.740234 211.149994 21603.460938 212.150177 10649.799805 213.164688 25374.800781 214.167206 11541.360352 215.172592 9223.150391 216.173721 2812.77002 217.16066 3067.439941 221.13298 4523.850098 223.147675 15554.400391 224.151947 11138.969727 225.164627 15716.580078 226.167038 11297.219727 227.143158 31792.660156 227.179321 17529.289062 228.146652 17863.060547 228.182922 8475.200195 229.15712 8078.77002 229.187424 4065.75 230.162247 5004.919922 231.166183 3568.679932 234.060181 37722.019531 235.147232 5318.560059 237.164062 9638.769531 238.167068 10710.900391 239.176971 8173.149902 240.182251 4302.049805 241.158615 3700.5 242.161057 3399.0 242.198563 3666.419922 243.174149 5972.660156 244.176453 5291.580078 245.18364 3811.709961 249.163071 4561.279785 250.168152 4836.47998 251.177704 6979.740234 252.184616 3665.939941 253.194763 5044.890137 255.173859 9032.94043 256.177582 9409.040039 257.181885 3912.389893 263.179291 9232.929688 264.184204 4195.029785 265.187561 3862.310059 266.195496 3182.189941 277.195862 6023.100098 279.201935 3249.600098 282.193634 4492.740234 283.198792 3033.610107 284.20929 2729.23999 284.241943 3732.47998 293.226898 15144.339844 294.231537 14167.480469 295.205475 9247.740234 295.237427 18573.599609 296.044678 2772.620117 296.208679 14760.94043 296.243988 22385.789062 297.212769 11586.740234 297.248779 10791.30957 298.217163 5999.47998 298.251007 6159.779785 309.258057 6575.279785 313.24469 3573.120117 316.102173 5834.319824 317.226196 3721.77002 319.241425 59453.359375 320.244904 45897.0 321.249023 36051.261719 322.252319 24022.480469 335.239044 7900.299805 336.243103 4155.390137 337.252228 109721.09375 338.255432 100491.242188 339.259003 99448.960938 340.262299 77533.078125 356.265625 6529.609863 357.271698 7464.569824 358.272766 7627.359863 366.279968 8626.44043 367.282501 13190.160156 368.286011 11547.25 369.289398 10211.740234 394.274017 27574.529297 395.277405 91515.46875 396.280304 112530.617188 397.244904 1876.469971 397.283508 117174.59375 412.286804 15794.799805 413.286774 31292.449219 414.291229 38156.628906 415.29422 57773.929688 433.305756 3147.909912 439.331146 4219.540039 440.335052 21374.740234 441.339355 31824.279297 442.340546 46928.96875 457.341278 3047.23999 458.345184 16482.470703 459.348938 24441.980469 460.351105 45221.921875 476.354614 3755.280029 477.360199 9365.160156 478.361969 14349.700195 495.368469 4121.109863 496.374481 6610.5 552.295532 3299.949951 570.222473 5505.25 570.305908 54046.609375 588.319641 6741.410156 606.454407 5938.120117 624.467346 397357.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016272280 PEPMASS=610.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Glucuronic_acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO10/c1-16(4-9-23(34)33-15-24(35)36)20-7-8-21-19-6-5-17-14-18(10-12-31(17,2)22(19)11-13-32(20,21)3)42-30(41)28-26(38)25(37)27(39)29(40)43-28/h16-22,25-29,37-40H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17?,18-,19+,20-,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=SVZBMRGKTQWLCU-VCECJTNSSA-N PUBMED=GLCA_GA.mzML:scan:2911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272280 SCANS=820 50.8615 1962.959961 63.815029 3801.620117 66.181053 2058.179932 67.054893 6269.859863 69.070602 3841.01001 76.040077 19870.640625 79.05497 4757.919922 80.580353 2161.620117 81.070534 26568.589844 83.086212 3950.860107 84.081421 2357.909912 85.029053 5593.060059 85.065376 13584.589844 86.097008 2870.080078 91.054871 7278.209961 92.553848 7026.370117 93.070427 19152.550781 95.013329 27584.230469 95.086143 26818.589844 97.028954 3921.290039 105.070396 18469.300781 107.08596 31957.759766 109.101639 24365.429688 112.076309 5168.649902 113.023369 6539.339844 117.070374 4076.610107 119.085701 21811.429688 121.101387 31658.320312 123.080673 2192.120117 123.092087 13566.330078 123.117012 6711.160156 127.017181 2444.0 131.034088 6110.009766 131.085693 14513.110352 133.101196 23235.710938 135.116928 40038.960938 135.936005 2240.51001 137.095886 2327.899902 137.133133 2672.399902 141.018326 154408.453125 143.086197 6497.950195 145.101349 21251.169922 147.116821 33534.078125 149.096146 4064.01001 149.132492 27229.310547 150.220123 2167.040039 151.111923 4851.75 152.56308 2533.570068 156.004089 2343.189941 157.101242 9624.589844 158.081223 6217.910156 159.028931 5633.830078 159.116837 35762.261719 161.132538 31456.560547 163.110947 8098.27002 163.148239 16404.320312 165.12706 6064.220215 171.11676 11247.730469 173.132721 20320.210938 175.148102 17024.939453 177.126984 21137.830078 177.163864 10375.099609 185.132996 11780.379883 187.02359 5176.5 187.148285 23965.410156 188.055756 13463.080078 189.163467 16524.560547 191.143127 8661.179688 199.148254 13054.980469 201.163635 15636.0 203.179413 8523.950195 205.158356 5451.950195 206.066055 23618.320312 211.149261 3830.780029 213.163193 26414.759766 215.179123 16952.740234 216.050369 9657.80957 217.156967 3139.379883 217.195435 9121.769531 227.179138 18869.259766 229.194763 9767.070312 231.174744 4997.97998 233.189972 4133.129883 234.060806 219259.5625 234.085007 4519.609863 241.194977 17065.859375 243.211273 5905.080078 245.189499 4843.919922 252.072632 3486.080078 252.159683 2607.419922 253.195328 4290.899902 259.205841 4490.620117 267.210754 7457.350098 297.256714 5204.629883 316.101257 5667.629883 323.234955 5568.700195 323.273285 117418.5 339.269348 4870.490234 341.283997 111047.21875 341.317749 1502.300049 370.310333 5665.790039 398.305389 21511.410156 410.180664 2935.159912 412.193207 3169.199951 414.301453 3703.459961 416.259399 3766.360107 416.315796 70591.507812 417.32193 2279.620117 452.224396 3038.149902 478.238556 3147.47998 513.652954 2356.090088 556.325195 10359.679688 565.652527 2721.969971 574.24884 4429.129883 574.338013 109771.796875 575.347412 3454.300049 592.34082 3106.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016272283 PEPMASS=632.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Glucuronic_acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO10/c1-16(4-9-23(34)33-15-24(35)36)20-7-8-21-19-6-5-17-14-18(10-12-31(17,2)22(19)11-13-32(20,21)3)42-30(41)28-26(38)25(37)27(39)29(40)43-28/h16-22,25-29,37-40H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17?,18-,19+,20-,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=SVZBMRGKTQWLCU-VCECJTNSSA-N PUBMED=GLCA_GA.mzML:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272283 SCANS=821 50.700729 3874.25 63.240299 1878.910034 68.536163 1800.170044 70.259987 13331.730469 86.09626 1987.410034 89.060097 1986.619995 92.552231 9698.330078 100.0765 4393.850098 111.493111 2029.209961 115.087021 4053.550049 119.090012 1978.23999 123.091927 11727.410156 123.23259 2166.290039 129.102295 6026.950195 133.086365 3966.120117 141.455933 1972.540039 154.049026 2671.860107 163.000229 2072.52002 171.112961 4252.970215 189.123856 6060.27002 199.108917 4932.060059 217.031494 6192.100098 256.041199 2785.949951 438.29715 4929.830078 455.358307 2528.879883 456.308472 80473.0625 561.441528 3160.5 586.338135 4146.629883 614.330139 36501.191406 632.340332 243416.421875 632.457092 9154.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016272286 PEPMASS=627.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Glucuronic_acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO10/c1-16(4-9-23(34)33-15-24(35)36)20-7-8-21-19-6-5-17-14-18(10-12-31(17,2)22(19)11-13-32(20,21)3)42-30(41)28-26(38)25(37)27(39)29(40)43-28/h16-22,25-29,37-40H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17?,18-,19+,20-,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=SVZBMRGKTQWLCU-VCECJTNSSA-N PUBMED=GLCA_GA.mzML:scan:2905 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272286 SCANS=822 55.039249 11463.730469 55.05513 18296.080078 57.03405 10292.709961 57.07066 10491.179688 57.408859 7889.430176 59.067921 10708.089844 62.932041 13628.519531 63.815071 126534.90625 65.816147 13190.620117 67.054993 63710.160156 69.034302 8650.299805 69.070442 30564.640625 70.849854 8112.959961 71.486954 8349.730469 76.040077 333639.28125 77.628929 12471.330078 79.055023 64090.269531 81.070618 211907.390625 83.086113 58441.410156 85.029022 131430.03125 85.060944 12746.419922 85.065453 168425.6875 91.054703 64973.640625 92.549507 28967.449219 93.065224 11641.139648 93.070541 192171.5 95.008263 13996.169922 95.013298 132690.015625 95.080521 15456.860352 95.086128 325562.21875 96.16938 9419.209961 97.028679 20032.949219 97.065033 11952.870117 97.101624 27673.410156 99.080597 8939.240234 105.07029 196695.90625 107.079208 18434.990234 107.085953 321715.78125 109.10157 238274.4375 111.080437 29802.849609 112.076088 48592.441406 113.023682 102926.960938 113.095467 8713.950195 114.091454 18570.580078 117.070007 40356.808594 119.085854 219236.609375 120.157593 13126.070312 121.093277 20124.230469 121.10141 286188.09375 123.007362 15635.320312 123.080269 30286.880859 123.116867 85688.351562 125.096169 21706.130859 129.069733 13997.75 129.704712 9767.269531 131.034058 85739.671875 131.085693 132444.859375 133.10141 290229.65625 135.080429 19535.189453 135.116928 412549.03125 137.095932 32834.03125 137.132233 41900.988281 139.112061 12653.459961 140.015289 11323.30957 141.018295 1037524.3125 141.027145 12230.05957 143.085571 44449.359375 145.101181 258872.75 147.116913 304016.0625 149.096069 23239.470703 149.132629 326074.3125 151.111969 71338.796875 157.101425 89257.078125 158.081406 62631.308594 159.028976 85416.859375 159.116928 356645.1875 161.118988 12056.879883 161.132538 336379.90625 162.284698 11780.469727 163.112274 61683.460938 163.148071 214335.0625 165.127304 37476.839844 171.11644 102662.9375 172.096893 18870.599609 173.132675 180832.953125 175.110809 14352.209961 175.148056 164241.484375 177.127441 181932.1875 177.163376 102627.867188 179.143005 17964.910156 185.13295 97676.859375 187.02356 34841.808594 187.148209 225023.90625 188.055893 104214.40625 189.127686 18000.179688 189.163895 166167.671875 191.142776 106650.578125 193.159058 18787.230469 197.132309 14847.400391 198.039917 23797.179688 199.148117 132369.734375 201.163818 199097.15625 203.142761 19158.859375 203.179703 129782.046875 205.15892 68182.117188 206.066132 173199.828125 211.147552 11673.049805 213.163727 350102.34375 215.179489 197732.53125 216.050537 101534.140625 217.159058 30047.220703 217.194901 92429.382812 219.174927 30660.560547 225.165009 14538.160156 226.144867 17797.119141 227.17923 238145.828125 229.157822 15721.509766 229.194763 114787.421875 231.174637 78076.4375 231.210556 26464.800781 233.190384 24513.800781 234.060791 1944995.75 238.143524 12222.370117 239.179047 18627.400391 240.159607 31818.199219 241.194946 198346.109375 243.210861 48277.148438 245.190475 46154.0 252.071518 65853.617188 252.159027 32798.160156 253.193726 54173.960938 255.210587 34678.429688 257.226685 14064.570312 259.20517 54488.53125 266.175018 33809.0 267.210815 65334.101562 280.190063 14400.719727 281.227142 27938.849609 285.221741 14572.389648 294.207947 10853.849609 295.24176 24329.519531 297.257874 28210.310547 307.552704 10851.200195 316.1026 57121.25 317.755432 11346.44043 321.258972 11266.169922 323.273224 1237806.75 334.235565 15469.570312 339.2677 27969.279297 341.283722 1188950.125 370.150299 15436.509766 370.311249 56479.261719 384.165863 24275.839844 398.18338 19348.109375 398.305573 201827.84375 410.180878 27558.839844 414.299133 66328.84375 416.315948 1159823.125 416.373535 14473.0 424.195923 15527.709961 426.214539 12423.110352 438.212769 14352.370117 456.307373 37452.949219 469.330811 11548.919922 492.261017 20037.5 495.355682 263787.375 528.332764 11440.570312 538.318604 13721.05957 556.326721 82755.84375 556.408813 45682.011719 561.453918 11461.400391 566.392517 288852.21875 574.337585 2267868.25 575.340515 15500.769531 592.349121 193684.984375 627.442932 53642.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016272288 PEPMASS=592.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Glucuronic_acid (known isomers: 0; isobaric peaks in run: 1) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO10/c1-16(4-9-23(34)33-15-24(35)36)20-7-8-21-19-6-5-17-14-18(10-12-31(17,2)22(19)11-13-32(20,21)3)42-30(41)28-26(38)25(37)27(39)29(40)43-28/h16-22,25-29,37-40H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17?,18-,19+,20-,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=SVZBMRGKTQWLCU-VCECJTNSSA-N PUBMED=GLCA_GA.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272288 SCANS=823 50.685589 1786.75 54.671021 1660.73999 55.055031 2537.540039 63.814838 4850.430176 67.054932 7775.120117 69.070648 3436.090088 76.036163 3237.439941 76.040077 36866.859375 77.931519 2076.159912 79.054657 8497.889648 79.277023 1882.630005 81.070641 23033.169922 83.085968 6982.640137 85.029114 21389.830078 85.065483 14696.339844 86.097054 3540.429932 91.054733 7954.859863 92.548157 6893.97998 92.55481 8539.509766 93.070541 18631.960938 95.086166 32653.490234 97.028557 3059.070068 97.101303 2771.850098 99.801613 2154.219971 103.086967 6795.709961 105.07029 22160.169922 107.085968 29891.919922 109.101631 24097.220703 113.023857 11153.730469 115.0868 9684.160156 116.090157 3391.580078 117.070007 3790.120117 119.085854 21661.650391 121.10157 31774.519531 123.08065 4168.359863 123.091728 6268.580078 123.116982 12382.519531 123.833031 2235.350098 125.096733 2490.709961 129.102341 8559.129883 131.034332 23583.380859 131.0858 15722.240234 133.101242 26842.150391 135.107285 3405.77002 135.116928 40189.019531 137.096283 4064.649902 141.018097 15086.870117 143.086273 6098.450195 145.101517 26834.080078 147.116882 33459.351562 149.132553 30060.669922 151.111603 8426.389648 157.100983 10118.099609 158.081329 7569.459961 159.028625 7577.899902 159.116852 34824.058594 161.120361 3110.649902 161.132721 33671.640625 163.11145 7445.549805 163.14801 17680.490234 164.095535 2104.469971 165.127792 5446.620117 171.116745 9598.759766 173.132751 15815.830078 175.148178 15467.959961 177.127548 18443.160156 177.16391 14075.169922 179.142685 4387.27002 185.132355 10104.790039 187.148132 22090.890625 189.164001 18809.279297 191.143265 11011.839844 199.148254 10919.879883 201.164368 20030.900391 203.178909 9703.410156 205.1586 7433.080078 206.066101 3238.879883 213.163895 27797.449219 215.179764 19781.150391 217.195938 11171.580078 219.173965 3020.379883 226.143402 4872.950195 227.179352 25202.279297 229.19577 12842.269531 231.174423 6666.169922 231.211349 3606.47998 234.037125 5700.430176 234.060867 180816.015625 234.0784 3242.419922 239.17981 2507.399902 240.159637 2965.780029 241.195526 19554.789062 243.210785 6158.97998 245.190567 4936.350098 247.203323 2871.070068 252.158951 6611.640137 253.195236 3960.540039 254.174896 3621.600098 255.210159 5484.450195 259.206482 4475.47998 267.210175 7569.810059 280.190735 2865.209961 292.298431 2344.840088 306.205139 2614.189941 310.74527 2334.02002 311.577026 2248.790039 316.102386 8800.30957 323.273224 130092.09375 323.304749 1750.130005 334.235687 4015.909912 341.283783 108454.007812 341.319794 1860.109985 370.307098 3285.540039 398.180817 3984.310059 398.301117 6301.299805 410.18161 3810.889893 416.315765 90309.078125 438.210938 3168.199951 464.222717 2721.399902 476.382263 4302.439941 513.366089 2491.0 520.434204 3979.070068 521.439819 17423.140625 574.337585 98499.9375 575.276855 2271.25 592.474976 6279.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016272291 PEPMASS=999.602 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurocholic acid_Malonic acid_glycolithocholic acid (known isomers: 2; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CC(=O)O[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-16-47(61)57-30-48(62)63)38-11-13-40-37-10-9-33-25-35(17-20-52(33,3)41(37)19-22-54(38,40)5)69-49(64)29-50(65)70-36-18-21-53(4)34(26-36)27-44(58)51-42-14-12-39(55(42,6)45(59)28-43(51)53)32(2)8-15-46(60)56-23-24-71(66,67)68/h31-45,51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33?,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=WYZGSLSDCNMMAX-NIOWHFQBSA-N PUBMED=TCA_BA.mzML:scan:2089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272291 SCANS=824 51.586842 59962.320312 53.587898 3124.090088 55.055061 4796.160156 67.054871 14160.009766 67.575592 3303.040039 69.070618 7672.870117 70.029984 3707.689941 79.054916 10640.660156 79.481537 3458.959961 81.07045 35571.699219 83.086182 5016.569824 85.065697 4888.330078 89.070396 3178.310059 91.054703 12609.150391 92.551277 48372.230469 93.070457 36907.0 95.086052 33473.421875 105.070419 36394.160156 107.085953 66790.773438 108.011627 10035.830078 109.101646 52967.378906 111.080101 4449.930176 117.070213 8916.929688 119.085747 52397.429688 121.10141 59125.070312 123.080917 5079.759766 123.117126 9809.700195 125.096062 7845.740234 126.022163 340671.65625 126.029549 3782.27002 129.070435 5186.890137 131.085434 27283.099609 133.101318 59885.910156 135.080521 7701.089844 135.116852 81792.351562 137.09642 6101.200195 143.085663 11122.80957 145.101273 42678.558594 147.116867 74132.359375 149.095779 15904.860352 149.132446 52466.890625 151.11232 4744.350098 152.092148 3925.209961 155.085754 7862.669922 157.101501 17959.060547 159.11673 57023.628906 161.095535 6554.939941 161.132553 62380.898438 163.111633 14712.330078 163.148254 23453.619141 169.101028 15192.679688 171.116684 15012.480469 173.095703 3858.919922 173.13266 29156.519531 175.11203 17196.369141 175.14827 38201.21875 177.127579 23637.140625 177.163559 8207.400391 183.117203 14501.950195 185.13269 26488.910156 187.112381 9477.929688 187.147903 36337.839844 189.127457 16366.870117 189.163055 20823.640625 191.142807 17474.919922 196.124069 4362.180176 197.132324 11511.459961 199.148071 24910.849609 201.163437 43314.96875 203.143219 31802.599609 203.179214 21099.789062 208.06395 75572.296875 211.148346 60222.460938 213.16394 30385.980469 215.143341 11972.209961 215.179382 97215.507812 217.158722 15564.05957 217.194885 10248.530273 222.079895 7679.359863 225.163269 31740.080078 227.179642 19357.240234 229.158997 58381.460938 229.194794 46112.980469 231.174576 22389.380859 234.079803 6440.759766 239.178589 27961.189453 241.193817 15911.94043 243.174149 26701.410156 243.210526 26110.470703 245.190659 9436.799805 248.096008 10973.299805 257.189423 18562.240234 260.09549 10759.089844 262.112061 8278.400391 265.19516 8186.240234 274.110535 8681.160156 276.126526 4607.25 279.209259 6550.47998 288.126495 11786.25 295.242401 6782.009766 297.220642 17694.019531 297.25708 11438.30957 302.142029 22210.919922 311.272095 8207.629883 314.142822 5413.910156 316.157043 9375.129883 321.257416 91387.34375 328.15683 23927.039062 330.174591 7023.089844 339.226166 7379.009766 339.267975 170905.078125 342.173187 13696.19043 354.173706 30421.550781 356.189056 16552.390625 368.190582 12217.299805 370.20459 12060.05957 382.204285 15463.230469 416.195801 4462.669922 464.282837 1125776.375 465.284912 8314.299805 482.292999 54056.230469 500.303589 8261.879883 602.151917 4642.740234 710.028076 4651.540039 784.716919 4146.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016272294 PEPMASS=999.602 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurocholic acid_Malonic acid_glycolithocholic acid (known isomers: 2; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CC(=O)O[C@H]5C[C@H]6[C@@H]([C@H](O)C[C@@H]7C[C@H](O)CC[C@@]76C)[C@@H]6CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)[C@@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-16-47(61)57-30-48(62)63)38-11-13-40-37-10-9-33-26-36(18-21-52(33,3)41(37)19-22-54(38,40)5)69-49(64)29-50(65)70-45-28-43-51(44(59)27-34-25-35(58)17-20-53(34,43)4)42-14-12-39(55(42,45)6)32(2)8-15-46(60)56-23-24-71(66,67)68/h31-45,51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33?,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=HKQQBQWJDZXYNS-NIOWHFQBSA-N PUBMED=TCA_BA.mzML:scan:2089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272294 SCANS=825 51.586842 59962.320312 53.587898 3124.090088 55.055061 4796.160156 67.054871 14160.009766 67.575592 3303.040039 69.070618 7672.870117 70.029984 3707.689941 79.054916 10640.660156 79.481537 3458.959961 81.07045 35571.699219 83.086182 5016.569824 85.065697 4888.330078 89.070396 3178.310059 91.054703 12609.150391 92.551277 48372.230469 93.070457 36907.0 95.086052 33473.421875 105.070419 36394.160156 107.085953 66790.773438 108.011627 10035.830078 109.101646 52967.378906 111.080101 4449.930176 117.070213 8916.929688 119.085747 52397.429688 121.10141 59125.070312 123.080917 5079.759766 123.117126 9809.700195 125.096062 7845.740234 126.022163 340671.65625 126.029549 3782.27002 129.070435 5186.890137 131.085434 27283.099609 133.101318 59885.910156 135.080521 7701.089844 135.116852 81792.351562 137.09642 6101.200195 143.085663 11122.80957 145.101273 42678.558594 147.116867 74132.359375 149.095779 15904.860352 149.132446 52466.890625 151.11232 4744.350098 152.092148 3925.209961 155.085754 7862.669922 157.101501 17959.060547 159.11673 57023.628906 161.095535 6554.939941 161.132553 62380.898438 163.111633 14712.330078 163.148254 23453.619141 169.101028 15192.679688 171.116684 15012.480469 173.095703 3858.919922 173.13266 29156.519531 175.11203 17196.369141 175.14827 38201.21875 177.127579 23637.140625 177.163559 8207.400391 183.117203 14501.950195 185.13269 26488.910156 187.112381 9477.929688 187.147903 36337.839844 189.127457 16366.870117 189.163055 20823.640625 191.142807 17474.919922 196.124069 4362.180176 197.132324 11511.459961 199.148071 24910.849609 201.163437 43314.96875 203.143219 31802.599609 203.179214 21099.789062 208.06395 75572.296875 211.148346 60222.460938 213.16394 30385.980469 215.143341 11972.209961 215.179382 97215.507812 217.158722 15564.05957 217.194885 10248.530273 222.079895 7679.359863 225.163269 31740.080078 227.179642 19357.240234 229.158997 58381.460938 229.194794 46112.980469 231.174576 22389.380859 234.079803 6440.759766 239.178589 27961.189453 241.193817 15911.94043 243.174149 26701.410156 243.210526 26110.470703 245.190659 9436.799805 248.096008 10973.299805 257.189423 18562.240234 260.09549 10759.089844 262.112061 8278.400391 265.19516 8186.240234 274.110535 8681.160156 276.126526 4607.25 279.209259 6550.47998 288.126495 11786.25 295.242401 6782.009766 297.220642 17694.019531 297.25708 11438.30957 302.142029 22210.919922 311.272095 8207.629883 314.142822 5413.910156 316.157043 9375.129883 321.257416 91387.34375 328.15683 23927.039062 330.174591 7023.089844 339.226166 7379.009766 339.267975 170905.078125 342.173187 13696.19043 354.173706 30421.550781 356.189056 16552.390625 368.190582 12217.299805 370.20459 12060.05957 382.204285 15463.230469 416.195801 4462.669922 464.282837 1125776.375 465.284912 8314.299805 482.292999 54056.230469 500.303589 8261.879883 602.151917 4642.740234 710.028076 4651.540039 784.716919 4146.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016272297 PEPMASS=999.602 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurocholic acid_Malonic acid_glycolithocholic acid (known isomers: 2; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CC(=O)O[C@@H]5C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]6C[C@H](O)[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]7[C@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-16-47(61)57-30-48(62)63)38-11-13-40-37-10-9-33-26-36(18-21-52(33,3)41(37)19-22-54(38,40)5)69-49(64)29-50(65)70-44-27-34-25-35(58)17-20-53(34,4)43-28-45(59)55(6)39(12-14-42(55)51(43)44)32(2)8-15-46(60)56-23-24-71(66,67)68/h31-45,51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33?,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=RSVSTEFAXWBPLU-NIOWHFQBSA-N PUBMED=TCA_BA.mzML:scan:2089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272297 SCANS=826 51.586842 59962.320312 53.587898 3124.090088 55.055061 4796.160156 67.054871 14160.009766 67.575592 3303.040039 69.070618 7672.870117 70.029984 3707.689941 79.054916 10640.660156 79.481537 3458.959961 81.07045 35571.699219 83.086182 5016.569824 85.065697 4888.330078 89.070396 3178.310059 91.054703 12609.150391 92.551277 48372.230469 93.070457 36907.0 95.086052 33473.421875 105.070419 36394.160156 107.085953 66790.773438 108.011627 10035.830078 109.101646 52967.378906 111.080101 4449.930176 117.070213 8916.929688 119.085747 52397.429688 121.10141 59125.070312 123.080917 5079.759766 123.117126 9809.700195 125.096062 7845.740234 126.022163 340671.65625 126.029549 3782.27002 129.070435 5186.890137 131.085434 27283.099609 133.101318 59885.910156 135.080521 7701.089844 135.116852 81792.351562 137.09642 6101.200195 143.085663 11122.80957 145.101273 42678.558594 147.116867 74132.359375 149.095779 15904.860352 149.132446 52466.890625 151.11232 4744.350098 152.092148 3925.209961 155.085754 7862.669922 157.101501 17959.060547 159.11673 57023.628906 161.095535 6554.939941 161.132553 62380.898438 163.111633 14712.330078 163.148254 23453.619141 169.101028 15192.679688 171.116684 15012.480469 173.095703 3858.919922 173.13266 29156.519531 175.11203 17196.369141 175.14827 38201.21875 177.127579 23637.140625 177.163559 8207.400391 183.117203 14501.950195 185.13269 26488.910156 187.112381 9477.929688 187.147903 36337.839844 189.127457 16366.870117 189.163055 20823.640625 191.142807 17474.919922 196.124069 4362.180176 197.132324 11511.459961 199.148071 24910.849609 201.163437 43314.96875 203.143219 31802.599609 203.179214 21099.789062 208.06395 75572.296875 211.148346 60222.460938 213.16394 30385.980469 215.143341 11972.209961 215.179382 97215.507812 217.158722 15564.05957 217.194885 10248.530273 222.079895 7679.359863 225.163269 31740.080078 227.179642 19357.240234 229.158997 58381.460938 229.194794 46112.980469 231.174576 22389.380859 234.079803 6440.759766 239.178589 27961.189453 241.193817 15911.94043 243.174149 26701.410156 243.210526 26110.470703 245.190659 9436.799805 248.096008 10973.299805 257.189423 18562.240234 260.09549 10759.089844 262.112061 8278.400391 265.19516 8186.240234 274.110535 8681.160156 276.126526 4607.25 279.209259 6550.47998 288.126495 11786.25 295.242401 6782.009766 297.220642 17694.019531 297.25708 11438.30957 302.142029 22210.919922 311.272095 8207.629883 314.142822 5413.910156 316.157043 9375.129883 321.257416 91387.34375 328.15683 23927.039062 330.174591 7023.089844 339.226166 7379.009766 339.267975 170905.078125 342.173187 13696.19043 354.173706 30421.550781 356.189056 16552.390625 368.190582 12217.299805 370.20459 12060.05957 382.204285 15463.230469 416.195801 4462.669922 464.282837 1125776.375 465.284912 8314.299805 482.292999 54056.230469 500.303589 8261.879883 602.151917 4642.740234 710.028076 4651.540039 784.716919 4146.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016272299 PEPMASS=626.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(34)10-11-31(16,2)21(18)13-22(32(19,20)3)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-22,25-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=WKQWVEXCMUAUMQ-NFEGLJLJSA-N PUBMED=GDCA_GA.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272299 SCANS=827 57.390209 1947.48999 63.591129 10097.799805 67.054893 3881.419922 69.07045 3319.949951 76.040123 15527.5 79.054657 6423.359863 81.070663 14565.179688 83.085892 4903.439941 84.598312 2388.959961 85.028793 4306.299805 85.0653 2643.080078 91.054558 6708.859863 92.548973 12987.389648 92.555267 6797.72998 93.070511 14954.200195 95.013512 15379.410156 95.081146 2151.679932 95.086098 19359.710938 105.070229 21282.070312 107.085991 30433.210938 109.101601 17968.259766 111.080597 3822.219971 112.075951 6820.890137 113.023712 3821.919922 114.054817 3475.800049 117.069878 3624.530029 119.0858 27911.689453 121.094727 2056.840088 121.101532 25896.550781 123.080597 5211.290039 123.116737 8433.599609 125.096199 6601.419922 129.069397 3422.75 131.033051 4263.790039 131.08577 15302.94043 133.101273 30502.339844 135.116882 21363.910156 137.095367 3393.610107 140.070114 2751.52002 141.018234 78734.296875 143.0858 14508.299805 145.101181 31219.990234 147.11676 30165.779297 149.096161 3992.169922 149.132538 20981.730469 151.111908 3717.449951 155.085281 5725.990234 157.100983 17120.490234 158.081451 14082.280273 159.116714 32870.898438 161.132492 22114.460938 163.111557 5366.529785 163.147858 7732.169922 169.101715 14531.870117 171.117264 14571.759766 173.095901 3415.629883 173.132492 19346.519531 175.111938 6433.029785 175.147827 17321.539062 177.127121 10900.320312 177.163589 3419.840088 181.102036 3195.139893 183.116531 9112.049805 185.132492 20243.539062 187.111649 3562.070068 187.148209 19947.029297 188.055206 6167.100098 189.127182 6633.580078 189.163452 6801.379883 191.142853 5768.339844 193.155182 2567.350098 195.116684 2790.669922 196.123886 2369.27002 197.132324 8804.830078 199.148041 14882.089844 201.163284 20231.380859 203.143112 12435.089844 203.179092 8573.860352 206.066528 11584.80957 209.13147 5753.109863 211.148224 33508.519531 213.163879 21935.880859 215.144485 4274.240234 215.179626 35163.511719 216.048874 5435.430176 217.158646 7044.950195 223.1474 3828.540039 225.163727 20105.330078 227.142822 4943.0 227.17865 13437.950195 229.158371 30100.830078 229.194519 11240.740234 231.173645 7738.620117 234.037231 3429.48999 234.06073 102060.273438 239.178162 12356.040039 241.194229 8971.910156 243.174088 9601.219727 243.210373 10700.490234 245.190018 4841.169922 251.180038 4769.759766 252.072327 2804.459961 255.211533 2763.590088 257.189758 6082.169922 265.196686 4414.029785 279.210144 5988.689941 293.227783 3258.169922 295.241241 9902.120117 297.220398 14379.419922 297.255524 5674.22998 311.272949 3932.110107 316.10257 12651.780273 319.242218 3425.51001 321.257263 73637.367188 337.251099 7624.910156 339.226562 4058.919922 339.268066 107371.09375 368.293854 4838.720215 396.287842 11457.519531 410.177612 3338.72998 412.285309 5640.259766 414.299774 57249.390625 436.193909 5198.209961 476.229156 3209.810059 554.310669 4314.529785 572.321655 189502.15625 590.330872 15848.429688 608.905457 2799.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016272302 PEPMASS=648.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(34)10-11-31(16,2)21(18)13-22(32(19,20)3)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-22,25-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=WKQWVEXCMUAUMQ-NFEGLJLJSA-N PUBMED=GDCA_GA.mzML:scan:2285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272302 SCANS=828 52.477829 4493.109863 66.538727 1792.97998 69.297211 2207.219971 72.033043 4323.629883 72.03727 17585.820312 92.548088 6091.339844 92.554443 10760.0 98.0214 3004.98999 105.276978 2139.709961 116.701172 2386.27002 186.254532 2670.889893 203.201797 2260.919922 217.031845 3364.98999 278.263977 2958.959961 315.190704 2367.850098 338.397034 2538.100098 397.271545 11665.089844 454.292664 19477.429688 472.302948 86547.21875 602.331116 3179.360107 612.315918 4201.410156 630.323425 39733.800781 648.335205 317981.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016272305 PEPMASS=643.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(34)10-11-31(16,2)21(18)13-22(32(19,20)3)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-22,25-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=WKQWVEXCMUAUMQ-NFEGLJLJSA-N PUBMED=GDCA_GA.mzML:scan:2303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272305 SCANS=829 53.071098 1980.75 55.483219 6733.75 63.59116 22718.0 64.709373 2498.439941 65.589203 2428.820068 65.592323 6805.169922 67.054909 5780.069824 73.898354 1998.27002 76.039917 15156.219727 79.054764 8850.429688 81.070572 22348.810547 83.086151 5877.160156 85.028839 6916.189941 85.065376 4087.959961 87.293663 2371.320068 91.054901 5886.109863 91.755638 2318.399902 92.551964 7895.759766 93.070381 18617.490234 95.013283 14979.44043 95.086113 26364.169922 97.065239 2859.120117 102.091537 6906.509766 105.070282 24425.669922 107.079224 2604.669922 107.085922 36261.171875 108.666344 2282.399902 109.101517 22584.580078 111.080383 4768.109863 112.076134 6909.009766 113.023376 4235.879883 114.055183 4497.129883 116.916428 2348.060059 117.070236 6613.379883 119.085716 37134.671875 121.101273 29826.060547 123.080757 8401.120117 123.116913 9080.089844 125.096024 7191.830078 129.070236 4750.109863 131.033859 7584.27002 131.085693 20540.359375 133.101288 32374.460938 135.116837 33279.539062 137.095535 3443.919922 141.018265 88360.75 141.026886 1741.959961 143.085678 16128.629883 145.101135 30354.5 147.116791 37611.640625 149.0961 8358.169922 149.132492 21943.929688 151.111755 3171.169922 155.085617 6086.589844 157.101166 21669.369141 158.080948 14248.879883 159.029434 3817.030029 159.116867 37913.140625 161.132477 33103.890625 163.111557 6128.299805 163.14827 10519.639648 167.078781 22311.050781 169.100449 14918.099609 171.116333 18040.849609 173.132217 16567.960938 175.111557 7965.990234 175.147964 16625.759766 177.127655 13984.719727 183.116959 17262.179688 184.097427 2632.100098 185.132874 25052.759766 187.023865 3608.459961 187.148026 20591.220703 188.055359 8315.580078 189.127075 10284.94043 189.163864 12027.910156 191.143784 5428.5 196.124069 2969.459961 197.133636 11593.139648 198.879868 2373.540039 199.148041 24725.689453 201.163895 35359.570312 203.142654 14591.030273 203.179443 11855.650391 205.158249 3970.77002 206.066208 10543.509766 209.131958 4004.719971 211.14801 45287.558594 213.163849 27275.880859 215.144058 4614.870117 215.179398 47900.519531 216.050537 8909.089844 217.159058 10227.639648 217.195251 7050.799805 225.163818 26424.160156 227.179199 18534.710938 229.158646 30516.0 229.194366 17086.330078 231.173843 12127.919922 234.060745 118406.898438 237.164658 3058.449951 239.17926 24816.640625 241.157852 3328.419922 241.195175 10461.969727 243.17424 16730.810547 243.21106 9635.070312 245.189438 4617.029785 252.071823 9060.860352 253.194489 4264.720215 255.210526 6499.600098 257.189819 7731.089844 265.194946 7782.72998 266.174591 3259.320068 278.174011 3491.949951 279.210693 6332.290039 281.225098 2704.290039 295.24118 11397.410156 297.221405 20149.330078 297.257294 8223.919922 300.817108 2798.300049 304.19101 4295.140137 311.272736 5619.910156 316.071045 3127.27002 316.101898 15293.719727 321.257416 95435.273438 337.253357 9734.200195 339.226135 4430.609863 339.268097 140527.546875 368.294128 7655.72998 396.289673 16996.539062 410.183441 3630.709961 412.284088 13535.049805 414.244934 4573.580078 414.299683 63505.128906 426.982941 3247.159912 436.196381 4692.899902 462.214111 5640.310059 464.22522 2827.209961 472.301727 9201.169922 499.350281 134710.515625 544.329407 2586.969971 554.311462 6995.140137 572.321777 411345.59375 582.386597 59754.96875 590.33252 111330.703125 608.342224 10004.490234 643.44104 16538.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016272307 PEPMASS=608.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 4) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(34)10-11-31(16,2)21(18)13-22(32(19,20)3)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-22,25-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=WKQWVEXCMUAUMQ-NFEGLJLJSA-N PUBMED=GDCA_GA.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272307 SCANS=830 62.249802 1764.079956 63.590931 4247.319824 67.054863 3159.810059 70.746063 1850.98999 75.169662 2231.050049 76.039886 9622.379883 79.05468 4438.279785 79.13018 2209.540039 81.070374 8521.389648 85.028862 7414.330078 86.273727 1874.130005 91.054764 4442.709961 92.552353 9521.830078 93.070236 8947.099609 95.085854 9911.490234 95.505676 2089.449951 105.070343 11236.290039 107.085831 14474.769531 109.101517 11064.570312 113.023956 2716.090088 115.0868 2812.959961 117.070023 2234.179932 119.085869 13390.620117 121.101486 10557.019531 123.091476 2645.530029 129.102097 2702.560059 131.033646 5698.200195 131.085388 7055.169922 133.1008 15493.480469 134.496948 1953.219971 135.116776 11606.049805 136.758759 2306.639893 137.096603 2938.300049 143.085815 4601.649902 145.101212 12163.349609 147.116501 15115.339844 149.096176 2929.48999 149.132385 9405.099609 155.085663 2616.840088 157.101028 7236.319824 158.081131 8349.830078 159.117233 13540.610352 161.132263 13432.599609 163.147247 3074.399902 169.101059 3625.540039 171.116714 6119.359863 173.13208 8639.80957 175.147263 6726.0 177.126541 6388.740234 183.116547 4940.359863 185.13237 8348.530273 187.148102 7850.899902 189.164047 3515.159912 191.14418 3188.689941 197.132095 5891.350098 199.148239 9167.799805 201.163818 8820.900391 203.142838 4541.379883 203.179398 3932.310059 211.148071 13551.589844 213.163483 9734.620117 215.179733 17757.900391 217.158005 3303.149902 225.163605 6550.049805 227.178177 5351.790039 229.158997 10416.360352 229.195358 7935.330078 231.173752 3096.23999 234.061005 36836.46875 239.178406 5039.169922 241.195511 4062.98999 243.174271 5531.790039 243.211166 4508.660156 245.188614 3110.73999 257.190582 2570.879883 265.193329 2516.790039 295.240112 3386.310059 297.220978 5730.370117 297.256348 2454.25 316.101288 7857.609863 321.257843 31233.599609 339.26828 46802.820312 396.288818 2789.159912 414.301025 13643.230469 436.194 3902.399902 450.210846 2433.01001 464.229858 3220.830078 536.436462 3832.429932 537.435547 10640.790039 572.321106 81318.617188 608.46759 3265.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016272310 PEPMASS=608.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 4) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(34)10-11-31(16,2)21(18)13-22(32(19,20)3)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-22,25-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=WKQWVEXCMUAUMQ-NFEGLJLJSA-N PUBMED=GDCA_GA.mzML:scan:2286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272310 SCANS=831 56.37114 1696.619995 65.259804 2276.080078 76.040466 1779.140015 79.238777 1738.97998 81.070396 3238.649902 86.097008 3212.530029 92.549278 13811.280273 92.555542 4443.609863 95.013046 3864.97998 95.086067 5005.339844 103.087029 13853.089844 104.090263 5839.029785 105.069893 4881.669922 107.085999 5882.009766 109.101532 3987.060059 112.076477 2207.679932 116.340446 1849.290039 121.100983 3142.810059 129.102325 57488.25 130.106033 24881.160156 131.085876 3499.919922 131.1073 8152.0 133.101288 4013.850098 135.117325 4732.810059 141.018112 16207.660156 145.100632 4607.370117 147.116653 6890.850098 149.132217 2729.060059 157.100937 3794.100098 159.116821 5542.439941 161.13237 7440.419922 169.10173 2900.75 171.116699 4820.399902 175.110733 2164.189941 175.148178 2820.399902 177.52005 2130.419922 178.884857 1960.329956 181.099747 1915.079956 183.116318 2076.959961 185.132034 3599.090088 187.147781 2440.360107 188.05632 2135.48999 199.147964 5463.459961 201.163773 5344.970215 211.14772 7562.22998 213.162628 2304.77002 215.178482 6602.459961 225.16449 2624.22998 229.158112 7314.22998 234.060532 13448.160156 316.100098 2226.899902 321.256134 11348.030273 322.263489 2852.800049 323.265717 3826.120117 339.268158 19680.539062 396.28656 3234.149902 397.292267 2428.439941 398.294556 3328.879883 399.296814 8882.610352 414.297119 5467.700195 442.345459 3355.25 443.352844 3163.860107 444.356934 5563.959961 461.355927 2296.719971 462.368835 3567.340088 537.434509 3716.669922 572.322449 25205.349609 608.471619 24596.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016272311 PEPMASS=626.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-22,25-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=VLPVRFPCVTZOSQ-NFEGLJLJSA-N PUBMED=GDCA_GA.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272311 SCANS=832 57.390209 1947.48999 63.591129 10097.799805 67.054893 3881.419922 69.07045 3319.949951 76.040123 15527.5 79.054657 6423.359863 81.070663 14565.179688 83.085892 4903.439941 84.598312 2388.959961 85.028793 4306.299805 85.0653 2643.080078 91.054558 6708.859863 92.548973 12987.389648 92.555267 6797.72998 93.070511 14954.200195 95.013512 15379.410156 95.081146 2151.679932 95.086098 19359.710938 105.070229 21282.070312 107.085991 30433.210938 109.101601 17968.259766 111.080597 3822.219971 112.075951 6820.890137 113.023712 3821.919922 114.054817 3475.800049 117.069878 3624.530029 119.0858 27911.689453 121.094727 2056.840088 121.101532 25896.550781 123.080597 5211.290039 123.116737 8433.599609 125.096199 6601.419922 129.069397 3422.75 131.033051 4263.790039 131.08577 15302.94043 133.101273 30502.339844 135.116882 21363.910156 137.095367 3393.610107 140.070114 2751.52002 141.018234 78734.296875 143.0858 14508.299805 145.101181 31219.990234 147.11676 30165.779297 149.096161 3992.169922 149.132538 20981.730469 151.111908 3717.449951 155.085281 5725.990234 157.100983 17120.490234 158.081451 14082.280273 159.116714 32870.898438 161.132492 22114.460938 163.111557 5366.529785 163.147858 7732.169922 169.101715 14531.870117 171.117264 14571.759766 173.095901 3415.629883 173.132492 19346.519531 175.111938 6433.029785 175.147827 17321.539062 177.127121 10900.320312 177.163589 3419.840088 181.102036 3195.139893 183.116531 9112.049805 185.132492 20243.539062 187.111649 3562.070068 187.148209 19947.029297 188.055206 6167.100098 189.127182 6633.580078 189.163452 6801.379883 191.142853 5768.339844 193.155182 2567.350098 195.116684 2790.669922 196.123886 2369.27002 197.132324 8804.830078 199.148041 14882.089844 201.163284 20231.380859 203.143112 12435.089844 203.179092 8573.860352 206.066528 11584.80957 209.13147 5753.109863 211.148224 33508.519531 213.163879 21935.880859 215.144485 4274.240234 215.179626 35163.511719 216.048874 5435.430176 217.158646 7044.950195 223.1474 3828.540039 225.163727 20105.330078 227.142822 4943.0 227.17865 13437.950195 229.158371 30100.830078 229.194519 11240.740234 231.173645 7738.620117 234.037231 3429.48999 234.06073 102060.273438 239.178162 12356.040039 241.194229 8971.910156 243.174088 9601.219727 243.210373 10700.490234 245.190018 4841.169922 251.180038 4769.759766 252.072327 2804.459961 255.211533 2763.590088 257.189758 6082.169922 265.196686 4414.029785 279.210144 5988.689941 293.227783 3258.169922 295.241241 9902.120117 297.220398 14379.419922 297.255524 5674.22998 311.272949 3932.110107 316.10257 12651.780273 319.242218 3425.51001 321.257263 73637.367188 337.251099 7624.910156 339.226562 4058.919922 339.268066 107371.09375 368.293854 4838.720215 396.287842 11457.519531 410.177612 3338.72998 412.285309 5640.259766 414.299774 57249.390625 436.193909 5198.209961 476.229156 3209.810059 554.310669 4314.529785 572.321655 189502.15625 590.330872 15848.429688 608.905457 2799.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016272314 PEPMASS=648.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-22,25-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=VLPVRFPCVTZOSQ-NFEGLJLJSA-N PUBMED=GDCA_GA.mzML:scan:2285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272314 SCANS=833 52.477829 4493.109863 66.538727 1792.97998 69.297211 2207.219971 72.033043 4323.629883 72.03727 17585.820312 92.548088 6091.339844 92.554443 10760.0 98.0214 3004.98999 105.276978 2139.709961 116.701172 2386.27002 186.254532 2670.889893 203.201797 2260.919922 217.031845 3364.98999 278.263977 2958.959961 315.190704 2367.850098 338.397034 2538.100098 397.271545 11665.089844 454.292664 19477.429688 472.302948 86547.21875 602.331116 3179.360107 612.315918 4201.410156 630.323425 39733.800781 648.335205 317981.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016272317 PEPMASS=643.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-22,25-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=VLPVRFPCVTZOSQ-NFEGLJLJSA-N PUBMED=GDCA_GA.mzML:scan:2303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272317 SCANS=834 53.071098 1980.75 55.483219 6733.75 63.59116 22718.0 64.709373 2498.439941 65.589203 2428.820068 65.592323 6805.169922 67.054909 5780.069824 73.898354 1998.27002 76.039917 15156.219727 79.054764 8850.429688 81.070572 22348.810547 83.086151 5877.160156 85.028839 6916.189941 85.065376 4087.959961 87.293663 2371.320068 91.054901 5886.109863 91.755638 2318.399902 92.551964 7895.759766 93.070381 18617.490234 95.013283 14979.44043 95.086113 26364.169922 97.065239 2859.120117 102.091537 6906.509766 105.070282 24425.669922 107.079224 2604.669922 107.085922 36261.171875 108.666344 2282.399902 109.101517 22584.580078 111.080383 4768.109863 112.076134 6909.009766 113.023376 4235.879883 114.055183 4497.129883 116.916428 2348.060059 117.070236 6613.379883 119.085716 37134.671875 121.101273 29826.060547 123.080757 8401.120117 123.116913 9080.089844 125.096024 7191.830078 129.070236 4750.109863 131.033859 7584.27002 131.085693 20540.359375 133.101288 32374.460938 135.116837 33279.539062 137.095535 3443.919922 141.018265 88360.75 141.026886 1741.959961 143.085678 16128.629883 145.101135 30354.5 147.116791 37611.640625 149.0961 8358.169922 149.132492 21943.929688 151.111755 3171.169922 155.085617 6086.589844 157.101166 21669.369141 158.080948 14248.879883 159.029434 3817.030029 159.116867 37913.140625 161.132477 33103.890625 163.111557 6128.299805 163.14827 10519.639648 167.078781 22311.050781 169.100449 14918.099609 171.116333 18040.849609 173.132217 16567.960938 175.111557 7965.990234 175.147964 16625.759766 177.127655 13984.719727 183.116959 17262.179688 184.097427 2632.100098 185.132874 25052.759766 187.023865 3608.459961 187.148026 20591.220703 188.055359 8315.580078 189.127075 10284.94043 189.163864 12027.910156 191.143784 5428.5 196.124069 2969.459961 197.133636 11593.139648 198.879868 2373.540039 199.148041 24725.689453 201.163895 35359.570312 203.142654 14591.030273 203.179443 11855.650391 205.158249 3970.77002 206.066208 10543.509766 209.131958 4004.719971 211.14801 45287.558594 213.163849 27275.880859 215.144058 4614.870117 215.179398 47900.519531 216.050537 8909.089844 217.159058 10227.639648 217.195251 7050.799805 225.163818 26424.160156 227.179199 18534.710938 229.158646 30516.0 229.194366 17086.330078 231.173843 12127.919922 234.060745 118406.898438 237.164658 3058.449951 239.17926 24816.640625 241.157852 3328.419922 241.195175 10461.969727 243.17424 16730.810547 243.21106 9635.070312 245.189438 4617.029785 252.071823 9060.860352 253.194489 4264.720215 255.210526 6499.600098 257.189819 7731.089844 265.194946 7782.72998 266.174591 3259.320068 278.174011 3491.949951 279.210693 6332.290039 281.225098 2704.290039 295.24118 11397.410156 297.221405 20149.330078 297.257294 8223.919922 300.817108 2798.300049 304.19101 4295.140137 311.272736 5619.910156 316.071045 3127.27002 316.101898 15293.719727 321.257416 95435.273438 337.253357 9734.200195 339.226135 4430.609863 339.268097 140527.546875 368.294128 7655.72998 396.289673 16996.539062 410.183441 3630.709961 412.284088 13535.049805 414.244934 4573.580078 414.299683 63505.128906 426.982941 3247.159912 436.196381 4692.899902 462.214111 5640.310059 464.22522 2827.209961 472.301727 9201.169922 499.350281 134710.515625 544.329407 2586.969971 554.311462 6995.140137 572.321777 411345.59375 582.386597 59754.96875 590.33252 111330.703125 608.342224 10004.490234 643.44104 16538.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016272325 PEPMASS=608.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 4) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-22,25-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=VLPVRFPCVTZOSQ-NFEGLJLJSA-N PUBMED=GDCA_GA.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272325 SCANS=835 62.249802 1764.079956 63.590931 4247.319824 67.054863 3159.810059 70.746063 1850.98999 75.169662 2231.050049 76.039886 9622.379883 79.05468 4438.279785 79.13018 2209.540039 81.070374 8521.389648 85.028862 7414.330078 86.273727 1874.130005 91.054764 4442.709961 92.552353 9521.830078 93.070236 8947.099609 95.085854 9911.490234 95.505676 2089.449951 105.070343 11236.290039 107.085831 14474.769531 109.101517 11064.570312 113.023956 2716.090088 115.0868 2812.959961 117.070023 2234.179932 119.085869 13390.620117 121.101486 10557.019531 123.091476 2645.530029 129.102097 2702.560059 131.033646 5698.200195 131.085388 7055.169922 133.1008 15493.480469 134.496948 1953.219971 135.116776 11606.049805 136.758759 2306.639893 137.096603 2938.300049 143.085815 4601.649902 145.101212 12163.349609 147.116501 15115.339844 149.096176 2929.48999 149.132385 9405.099609 155.085663 2616.840088 157.101028 7236.319824 158.081131 8349.830078 159.117233 13540.610352 161.132263 13432.599609 163.147247 3074.399902 169.101059 3625.540039 171.116714 6119.359863 173.13208 8639.80957 175.147263 6726.0 177.126541 6388.740234 183.116547 4940.359863 185.13237 8348.530273 187.148102 7850.899902 189.164047 3515.159912 191.14418 3188.689941 197.132095 5891.350098 199.148239 9167.799805 201.163818 8820.900391 203.142838 4541.379883 203.179398 3932.310059 211.148071 13551.589844 213.163483 9734.620117 215.179733 17757.900391 217.158005 3303.149902 225.163605 6550.049805 227.178177 5351.790039 229.158997 10416.360352 229.195358 7935.330078 231.173752 3096.23999 234.061005 36836.46875 239.178406 5039.169922 241.195511 4062.98999 243.174271 5531.790039 243.211166 4508.660156 245.188614 3110.73999 257.190582 2570.879883 265.193329 2516.790039 295.240112 3386.310059 297.220978 5730.370117 297.256348 2454.25 316.101288 7857.609863 321.257843 31233.599609 339.26828 46802.820312 396.288818 2789.159912 414.301025 13643.230469 436.194 3902.399902 450.210846 2433.01001 464.229858 3220.830078 536.436462 3832.429932 537.435547 10640.790039 572.321106 81318.617188 608.46759 3265.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016272328 PEPMASS=608.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 4) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-22,25-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=VLPVRFPCVTZOSQ-NFEGLJLJSA-N PUBMED=GDCA_GA.mzML:scan:2286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272328 SCANS=836 56.37114 1696.619995 65.259804 2276.080078 76.040466 1779.140015 79.238777 1738.97998 81.070396 3238.649902 86.097008 3212.530029 92.549278 13811.280273 92.555542 4443.609863 95.013046 3864.97998 95.086067 5005.339844 103.087029 13853.089844 104.090263 5839.029785 105.069893 4881.669922 107.085999 5882.009766 109.101532 3987.060059 112.076477 2207.679932 116.340446 1849.290039 121.100983 3142.810059 129.102325 57488.25 130.106033 24881.160156 131.085876 3499.919922 131.1073 8152.0 133.101288 4013.850098 135.117325 4732.810059 141.018112 16207.660156 145.100632 4607.370117 147.116653 6890.850098 149.132217 2729.060059 157.100937 3794.100098 159.116821 5542.439941 161.13237 7440.419922 169.10173 2900.75 171.116699 4820.399902 175.110733 2164.189941 175.148178 2820.399902 177.52005 2130.419922 178.884857 1960.329956 181.099747 1915.079956 183.116318 2076.959961 185.132034 3599.090088 187.147781 2440.360107 188.05632 2135.48999 199.147964 5463.459961 201.163773 5344.970215 211.14772 7562.22998 213.162628 2304.77002 215.178482 6602.459961 225.16449 2624.22998 229.158112 7314.22998 234.060532 13448.160156 316.100098 2226.899902 321.256134 11348.030273 322.263489 2852.800049 323.265717 3826.120117 339.268158 19680.539062 396.28656 3234.149902 397.292267 2428.439941 398.294556 3328.879883 399.296814 8882.610352 414.297119 5467.700195 442.345459 3355.25 443.352844 3163.860107 444.356934 5563.959961 461.355927 2296.719971 462.368835 3567.340088 537.434509 3716.669922 572.322449 25205.349609 608.471619 24596.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016272330 PEPMASS=626.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-21,24-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=FHDPCHWSPPZDFT-GDNIXVIVSA-N PUBMED=GCDCA_GA.mzML:scan:2138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272330 SCANS=837 55.325069 1773.660034 60.27779 1963.51001 60.38311 1790.939941 63.591011 2338.939941 76.040199 2098.459961 81.07032 2818.120117 85.545837 1820.72998 92.551086 14040.30957 93.070023 3794.070068 95.01297 3244.149902 95.086067 4765.370117 95.343758 1907.130005 105.070442 4044.77002 107.085533 6524.97998 109.101479 4133.799805 119.085564 5392.709961 121.101402 4751.240234 123.117287 3020.110107 131.0858 4975.700195 133.101425 4602.899902 135.116531 4589.879883 141.018265 16936.199219 145.101242 4319.77002 147.116608 7647.799805 149.132202 4902.040039 155.085205 3025.0 157.099792 2548.110107 158.081055 5081.919922 159.116714 5240.200195 161.132416 7049.200195 163.111435 4256.279785 169.101364 4014.25 175.111465 2601.48999 175.148056 5746.069824 177.126923 4024.560059 185.132156 3577.370117 187.148346 4540.25 197.131882 2837.790039 199.148224 5865.919922 201.163788 12992.339844 211.147644 3147.429932 215.178955 7142.72998 234.061111 27037.130859 239.179077 2531.870117 254.202942 2553.560059 261.689697 2078.830078 316.103058 4989.259766 321.25705 11850.990234 339.267487 20248.580078 414.298767 7144.560059 418.78775 2334.659912 572.321411 32223.589844 573.322571 4035.709961 582.919495 2203.219971 590.333435 4582.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016272333 PEPMASS=648.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-21,24-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=FHDPCHWSPPZDFT-GDNIXVIVSA-N PUBMED=GCDCA_GA.mzML:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272333 SCANS=838 51.664551 1878.930054 52.47789 3311.540039 60.007969 2069.48999 61.126949 2125.379883 72.033684 2399.580078 72.037323 6024.370117 79.981712 2178.330078 92.551331 5904.120117 126.450867 2160.370117 129.102188 4043.23999 184.567032 2113.409912 408.074188 2540.370117 454.291962 12149.44043 472.303101 74641.976562 589.915405 2932.159912 612.309509 3370.850098 630.325623 22437.490234 648.25116 2911.969971 648.3349 102520.578125 648.49353 3190.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016272335 PEPMASS=643.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-21,24-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=FHDPCHWSPPZDFT-GDNIXVIVSA-N PUBMED=GCDCA_GA.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272335 SCANS=839 52.586788 1786.199951 59.903481 1862.180054 60.726601 1886.140015 61.13755 1998.959961 63.591148 12019.769531 64.506027 2006.569946 67.054802 6012.379883 69.070534 3210.659912 76.040031 17362.080078 79.054779 7389.169922 81.070473 15909.280273 83.085953 4580.080078 85.028778 10367.089844 85.065468 13099.490234 87.475594 2342.179932 91.054573 8803.669922 92.548126 4867.259766 92.554253 7975.060059 93.070396 18076.169922 95.013046 10066.990234 95.086067 18180.919922 105.070236 14697.660156 107.085953 24166.699219 109.101646 13976.730469 112.076103 4177.129883 113.02346 4624.330078 115.738213 2178.889893 117.070099 3888.26001 119.08577 23425.25 121.101547 19342.910156 123.116837 2876.159912 125.096123 5750.319824 126.305817 2749.449951 131.034103 7152.649902 131.085999 12826.490234 133.101044 22805.800781 135.116882 22336.710938 137.095917 3773.540039 141.018311 53361.179688 143.085632 9319.69043 145.101074 16662.320312 147.116745 28374.5 149.095627 4570.609863 149.132538 22248.279297 151.112137 3300.929932 155.085648 4877.319824 157.101227 12137.200195 158.081451 12360.290039 159.02858 2471.300049 159.116882 28868.349609 161.132507 29168.099609 163.111603 8953.259766 163.147446 7819.939941 169.100861 8098.330078 171.117172 12184.790039 172.096939 3146.939941 173.132965 13837.110352 173.145218 2218.459961 175.11145 5994.600098 175.14801 30845.849609 177.126999 20552.0 183.116638 6513.350098 185.132446 15452.129883 187.023163 3609.370117 187.111038 2726.540039 187.147964 14017.80957 188.054932 4607.919922 189.127243 7684.580078 189.163116 13012.209961 191.142441 3461.830078 197.132034 8434.219727 199.148315 14055.589844 201.163818 42718.96875 203.143524 4205.819824 203.178772 7508.629883 205.157593 2951.320068 206.065598 8437.459961 211.148071 19226.070312 213.163361 18040.5 215.142487 2900.040039 215.179276 33573.480469 216.049133 4813.009766 217.158279 6227.629883 225.162689 9956.299805 227.179291 13206.879883 229.158386 12145.160156 229.19487 8221.019531 231.174469 4705.589844 234.060776 92468.09375 234.081223 1582.050049 239.179474 17404.330078 241.194641 7317.200195 243.174866 5359.740234 243.209442 6324.939941 253.195358 3390.5 254.203445 11754.589844 255.209747 5109.209961 257.189606 6102.009766 265.195068 5645.140137 295.240295 2376.110107 297.256042 5010.5 309.084229 2638.669922 316.102692 19336.400391 321.257477 52723.960938 337.250671 4071.659912 339.267822 84778.109375 384.164459 4072.110107 396.163147 4590.080078 396.289673 6516.810059 398.179962 2885.719971 410.175781 3764.48999 412.285767 5673.149902 414.300354 41423.820312 436.197662 3035.75 450.21109 3531.899902 490.236206 3037.360107 554.309021 5126.720215 572.321472 233655.15625 590.332581 37143.789062 639.837402 2956.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016272337 PEPMASS=608.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-21,24-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=FHDPCHWSPPZDFT-GDNIXVIVSA-N PUBMED=GCDCA_GA.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272337 SCANS=840 54.56311 1762.140015 56.700249 1700.359985 58.065861 6436.180176 59.06921 2638.800049 66.04406 2030.170044 67.055054 1922.25 67.607819 4618.759766 76.040009 2675.0 77.091614 2126.52002 81.070557 4165.47998 84.08136 4824.149902 85.065369 5349.779785 86.096931 7819.850098 87.10051 3786.580078 91.054642 2200.120117 92.550491 4597.47998 93.070282 3473.889893 95.01313 7643.919922 95.086151 3329.050049 103.08709 25163.400391 103.123512 3676.030029 104.090363 6758.810059 105.070267 7241.709961 107.08593 6291.240234 109.101677 3292.48999 119.085899 7761.459961 121.101631 6421.040039 129.102417 167927.953125 130.106079 74617.007812 131.085739 5425.740234 131.107986 16317.650391 132.11058 4366.740234 132.923676 2401.169922 133.101257 5703.430176 135.117035 5280.660156 137.491302 2012.48999 141.01825 26430.800781 143.085526 2842.97998 145.101212 5370.640137 147.116821 8368.910156 149.132874 5258.839844 157.100769 2098.090088 159.117233 6868.790039 161.132538 8251.5 162.136627 2387.449951 163.112152 2358.060059 163.148163 2686.0 171.115936 3330.340088 173.133438 3434.780029 175.148499 8210.150391 177.12793 4166.609863 180.025177 2208.310059 185.132339 3549.159912 187.148102 2617.23999 189.163757 3857.679932 199.148315 3897.879883 201.164398 12548.089844 211.14827 4896.97998 213.164856 3033.439941 215.179535 8327.519531 225.164185 2485.909912 234.061005 25027.849609 239.180038 5727.430176 254.202393 2990.830078 316.103455 5025.430176 321.25647 16925.140625 322.26123 5111.180176 323.266083 4106.709961 337.253601 2362.159912 339.268219 20510.130859 340.271545 5456.870117 341.274994 6008.5 342.279755 7269.870117 396.287292 5006.839844 397.292206 8043.870117 398.296326 9623.620117 399.298706 7994.879883 414.300964 4540.77002 415.301697 2642.22998 417.310364 2852.969971 442.350677 7500.629883 443.355988 5611.640137 444.357117 11472.759766 460.35965 5035.700195 461.364563 6569.299805 462.366425 12985.80957 572.320618 27109.240234 608.471802 74435.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016272340 PEPMASS=590.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)[C@H]5OC(O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-21,24-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=FHDPCHWSPPZDFT-GDNIXVIVSA-N PUBMED=GCDCA_GA.mzML:scan:2172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272340 SCANS=841 52.77573 1531.98999 53.662621 1670.660034 76.039902 2578.350098 78.346718 1738.130005 78.718842 1817.119995 80.613747 1673.369995 81.07045 2545.939941 85.065292 2297.840088 92.553108 4611.830078 93.070312 3752.649902 95.0131 2266.689941 95.086052 2938.169922 101.325729 1764.540039 105.070084 3014.689941 107.086052 2732.899902 109.066048 2041.650024 109.101784 3765.439941 119.085747 5544.0 121.101013 5449.990234 125.096252 2213.330078 131.034134 2129.25 131.085419 3227.76001 133.101303 4807.609863 135.116272 4012.050049 141.018234 17662.849609 145.100937 8357.490234 147.116318 4916.009766 149.132553 4149.450195 159.116928 9274.780273 161.131958 6139.490234 168.112671 2867.909912 173.132355 3362.719971 175.148087 6404.569824 183.116699 3314.98999 185.132523 3779.360107 187.14743 2233.51001 189.126877 2512.919922 189.163925 2563.709961 197.133316 3103.399902 199.148453 3505.129883 201.164154 9807.94043 203.181198 2464.52002 211.14711 4090.050049 213.166306 2965.23999 215.179108 7989.279785 225.163483 2635.340088 227.17897 2934.929932 229.158951 2693.610107 234.060577 15514.80957 239.179733 2664.189941 254.203171 2092.129883 257.566925 2324.899902 316.101959 4385.410156 321.256805 9881.040039 339.26651 12675.05957 396.288696 3289.699951 409.36969 2683.560059 425.899536 2205.800049 529.600647 2318.850098 572.322998 12687.290039 590.461121 9117.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016272342 PEPMASS=626.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(34)12-16(31)13-21(24)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-21,24-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=SDJYBRAQTCTHSA-GDNIXVIVSA-N PUBMED=GCDCA_GA.mzML:scan:2138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272342 SCANS=842 55.325069 1773.660034 60.27779 1963.51001 60.38311 1790.939941 63.591011 2338.939941 76.040199 2098.459961 81.07032 2818.120117 85.545837 1820.72998 92.551086 14040.30957 93.070023 3794.070068 95.01297 3244.149902 95.086067 4765.370117 95.343758 1907.130005 105.070442 4044.77002 107.085533 6524.97998 109.101479 4133.799805 119.085564 5392.709961 121.101402 4751.240234 123.117287 3020.110107 131.0858 4975.700195 133.101425 4602.899902 135.116531 4589.879883 141.018265 16936.199219 145.101242 4319.77002 147.116608 7647.799805 149.132202 4902.040039 155.085205 3025.0 157.099792 2548.110107 158.081055 5081.919922 159.116714 5240.200195 161.132416 7049.200195 163.111435 4256.279785 169.101364 4014.25 175.111465 2601.48999 175.148056 5746.069824 177.126923 4024.560059 185.132156 3577.370117 187.148346 4540.25 197.131882 2837.790039 199.148224 5865.919922 201.163788 12992.339844 211.147644 3147.429932 215.178955 7142.72998 234.061111 27037.130859 239.179077 2531.870117 254.202942 2553.560059 261.689697 2078.830078 316.103058 4989.259766 321.25705 11850.990234 339.267487 20248.580078 414.298767 7144.560059 418.78775 2334.659912 572.321411 32223.589844 573.322571 4035.709961 582.919495 2203.219971 590.333435 4582.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016272345 PEPMASS=648.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(34)12-16(31)13-21(24)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-21,24-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=SDJYBRAQTCTHSA-GDNIXVIVSA-N PUBMED=GCDCA_GA.mzML:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272345 SCANS=843 51.664551 1878.930054 52.47789 3311.540039 60.007969 2069.48999 61.126949 2125.379883 72.033684 2399.580078 72.037323 6024.370117 79.981712 2178.330078 92.551331 5904.120117 126.450867 2160.370117 129.102188 4043.23999 184.567032 2113.409912 408.074188 2540.370117 454.291962 12149.44043 472.303101 74641.976562 589.915405 2932.159912 612.309509 3370.850098 630.325623 22437.490234 648.25116 2911.969971 648.3349 102520.578125 648.49353 3190.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016272348 PEPMASS=643.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(34)12-16(31)13-21(24)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-21,24-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=SDJYBRAQTCTHSA-GDNIXVIVSA-N PUBMED=GCDCA_GA.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272348 SCANS=844 52.586788 1786.199951 59.903481 1862.180054 60.726601 1886.140015 61.13755 1998.959961 63.591148 12019.769531 64.506027 2006.569946 67.054802 6012.379883 69.070534 3210.659912 76.040031 17362.080078 79.054779 7389.169922 81.070473 15909.280273 83.085953 4580.080078 85.028778 10367.089844 85.065468 13099.490234 87.475594 2342.179932 91.054573 8803.669922 92.548126 4867.259766 92.554253 7975.060059 93.070396 18076.169922 95.013046 10066.990234 95.086067 18180.919922 105.070236 14697.660156 107.085953 24166.699219 109.101646 13976.730469 112.076103 4177.129883 113.02346 4624.330078 115.738213 2178.889893 117.070099 3888.26001 119.08577 23425.25 121.101547 19342.910156 123.116837 2876.159912 125.096123 5750.319824 126.305817 2749.449951 131.034103 7152.649902 131.085999 12826.490234 133.101044 22805.800781 135.116882 22336.710938 137.095917 3773.540039 141.018311 53361.179688 143.085632 9319.69043 145.101074 16662.320312 147.116745 28374.5 149.095627 4570.609863 149.132538 22248.279297 151.112137 3300.929932 155.085648 4877.319824 157.101227 12137.200195 158.081451 12360.290039 159.02858 2471.300049 159.116882 28868.349609 161.132507 29168.099609 163.111603 8953.259766 163.147446 7819.939941 169.100861 8098.330078 171.117172 12184.790039 172.096939 3146.939941 173.132965 13837.110352 173.145218 2218.459961 175.11145 5994.600098 175.14801 30845.849609 177.126999 20552.0 183.116638 6513.350098 185.132446 15452.129883 187.023163 3609.370117 187.111038 2726.540039 187.147964 14017.80957 188.054932 4607.919922 189.127243 7684.580078 189.163116 13012.209961 191.142441 3461.830078 197.132034 8434.219727 199.148315 14055.589844 201.163818 42718.96875 203.143524 4205.819824 203.178772 7508.629883 205.157593 2951.320068 206.065598 8437.459961 211.148071 19226.070312 213.163361 18040.5 215.142487 2900.040039 215.179276 33573.480469 216.049133 4813.009766 217.158279 6227.629883 225.162689 9956.299805 227.179291 13206.879883 229.158386 12145.160156 229.19487 8221.019531 231.174469 4705.589844 234.060776 92468.09375 234.081223 1582.050049 239.179474 17404.330078 241.194641 7317.200195 243.174866 5359.740234 243.209442 6324.939941 253.195358 3390.5 254.203445 11754.589844 255.209747 5109.209961 257.189606 6102.009766 265.195068 5645.140137 295.240295 2376.110107 297.256042 5010.5 309.084229 2638.669922 316.102692 19336.400391 321.257477 52723.960938 337.250671 4071.659912 339.267822 84778.109375 384.164459 4072.110107 396.163147 4590.080078 396.289673 6516.810059 398.179962 2885.719971 410.175781 3764.48999 412.285767 5673.149902 414.300354 41423.820312 436.197662 3035.75 450.21109 3531.899902 490.236206 3037.360107 554.309021 5126.720215 572.321472 233655.15625 590.332581 37143.789062 639.837402 2956.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016272350 PEPMASS=608.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(34)12-16(31)13-21(24)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-21,24-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=SDJYBRAQTCTHSA-GDNIXVIVSA-N PUBMED=GCDCA_GA.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272350 SCANS=845 54.56311 1762.140015 56.700249 1700.359985 58.065861 6436.180176 59.06921 2638.800049 66.04406 2030.170044 67.055054 1922.25 67.607819 4618.759766 76.040009 2675.0 77.091614 2126.52002 81.070557 4165.47998 84.08136 4824.149902 85.065369 5349.779785 86.096931 7819.850098 87.10051 3786.580078 91.054642 2200.120117 92.550491 4597.47998 93.070282 3473.889893 95.01313 7643.919922 95.086151 3329.050049 103.08709 25163.400391 103.123512 3676.030029 104.090363 6758.810059 105.070267 7241.709961 107.08593 6291.240234 109.101677 3292.48999 119.085899 7761.459961 121.101631 6421.040039 129.102417 167927.953125 130.106079 74617.007812 131.085739 5425.740234 131.107986 16317.650391 132.11058 4366.740234 132.923676 2401.169922 133.101257 5703.430176 135.117035 5280.660156 137.491302 2012.48999 141.01825 26430.800781 143.085526 2842.97998 145.101212 5370.640137 147.116821 8368.910156 149.132874 5258.839844 157.100769 2098.090088 159.117233 6868.790039 161.132538 8251.5 162.136627 2387.449951 163.112152 2358.060059 163.148163 2686.0 171.115936 3330.340088 173.133438 3434.780029 175.148499 8210.150391 177.12793 4166.609863 180.025177 2208.310059 185.132339 3549.159912 187.148102 2617.23999 189.163757 3857.679932 199.148315 3897.879883 201.164398 12548.089844 211.14827 4896.97998 213.164856 3033.439941 215.179535 8327.519531 225.164185 2485.909912 234.061005 25027.849609 239.180038 5727.430176 254.202393 2990.830078 316.103455 5025.430176 321.25647 16925.140625 322.26123 5111.180176 323.266083 4106.709961 337.253601 2362.159912 339.268219 20510.130859 340.271545 5456.870117 341.274994 6008.5 342.279755 7269.870117 396.287292 5006.839844 397.292206 8043.870117 398.296326 9623.620117 399.298706 7994.879883 414.300964 4540.77002 415.301697 2642.22998 417.310364 2852.969971 442.350677 7500.629883 443.355988 5611.640137 444.357117 11472.759766 460.35965 5035.700195 461.364563 6569.299805 462.366425 12985.80957 572.320618 27109.240234 608.471802 74435.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016272352 PEPMASS=590.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glucuronic_acid (known isomers: 1; isobaric peaks in run: 0) [M-2H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(34)12-16(31)13-21(24)43-30(42)28-26(39)25(38)27(40)29(41)44-28/h15-21,24-29,34,38-41H,4-14H2,1-3H3,(H,33,35)(H,36,37)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,29?,31+,32-/m1/s1 INCHIAUX=SDJYBRAQTCTHSA-GDNIXVIVSA-N PUBMED=GCDCA_GA.mzML:scan:2172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272352 SCANS=846 52.77573 1531.98999 53.662621 1670.660034 76.039902 2578.350098 78.346718 1738.130005 78.718842 1817.119995 80.613747 1673.369995 81.07045 2545.939941 85.065292 2297.840088 92.553108 4611.830078 93.070312 3752.649902 95.0131 2266.689941 95.086052 2938.169922 101.325729 1764.540039 105.070084 3014.689941 107.086052 2732.899902 109.066048 2041.650024 109.101784 3765.439941 119.085747 5544.0 121.101013 5449.990234 125.096252 2213.330078 131.034134 2129.25 131.085419 3227.76001 133.101303 4807.609863 135.116272 4012.050049 141.018234 17662.849609 145.100937 8357.490234 147.116318 4916.009766 149.132553 4149.450195 159.116928 9274.780273 161.131958 6139.490234 168.112671 2867.909912 173.132355 3362.719971 175.148087 6404.569824 183.116699 3314.98999 185.132523 3779.360107 187.14743 2233.51001 189.126877 2512.919922 189.163925 2563.709961 197.133316 3103.399902 199.148453 3505.129883 201.164154 9807.94043 203.181198 2464.52002 211.14711 4090.050049 213.166306 2965.23999 215.179108 7989.279785 225.163483 2635.340088 227.17897 2934.929932 229.158951 2693.610107 234.060577 15514.80957 239.179733 2664.189941 254.203171 2092.129883 257.566925 2324.899902 316.101959 4385.410156 321.256805 9881.040039 339.26651 12675.05957 396.288696 3289.699951 409.36969 2683.560059 425.899536 2205.800049 529.600647 2318.850098 572.322998 12687.290039 590.461121 9117.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016272355 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_211.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272355 SCANS=847 50.915051 1148.160034 58.342331 1337.140015 60.970348 1242.589966 72.081543 2248.800049 84.081497 7839.25 91.054817 79768.929688 92.547928 2406.139893 95.04969 34888.640625 95.060837 1882.469971 103.054871 4730.870117 107.049583 6111.350098 109.065277 3778.149902 109.995232 1663.810059 113.856392 1524.920044 116.966377 11647.820312 118.065361 4871.370117 119.049423 163724.0 121.06472 7481.640137 123.037338 4826.330078 123.044281 254586.765625 136.07576 747797.125 137.059418 2898.949951 141.998306 4427.200195 144.065948 8181.799805 144.078903 1726.300049 147.044083 111396.710938 153.997879 3972.22998 165.054672 599734.0625 169.992783 3104.959961 172.008331 129317.671875 173.987991 2215.699951 182.081192 427320.03125 186.026031 1741.540039 186.995605 4105.799805 200.003296 121216.1875 223.019043 2471.530029 227.050644 3550.129883 237.123352 26155.519531 255.045059 5543.27002 255.134552 7781.47998 255.25293 3499.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016272357 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_211.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272357 SCANS=848 50.57737 1061.140015 51.121719 978.26001 54.063969 991.73999 57.756481 1523.030029 60.045139 1168.550049 70.065971 111733.726562 70.696518 1161.859985 71.539627 1092.98999 72.081291 1514.050049 74.024323 3945.959961 76.957802 1127.640015 81.092018 1158.949951 86.097 3445.02002 90.055573 6390.740234 91.058853 1932.170044 92.546944 1645.890015 93.353127 1283.48999 105.000793 1549.390015 106.050056 1828.910034 116.071007 460512.75 118.086433 1976.719971 122.027153 14113.30957 129.138916 1617.859985 130.065247 1630.400024 151.983871 9751.610352 172.060165 1617.910034 186.093491 2032.72998 273.004944 1928.890015 279.241058 1570.660034 280.645691 1343.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016272360 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_211.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272360 SCANS=849 65.612793 1323.560059 66.302963 1183.160034 69.070747 10755.950195 79.072533 1308.579956 84.045143 3936.5 86.097092 348800.375 87.089081 1365.119995 99.689133 1382.77002 112.039787 4573.649902 121.06517 1419.75 132.102036 358847.71875 140.034576 10205.519531 158.044754 26926.970703 177.97821 1472.51001 218.093719 2713.110107 293.096802 1671.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016272362 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_211.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272362 SCANS=850 50.57737 1061.140015 51.121719 978.26001 54.063969 991.73999 57.756481 1523.030029 60.045139 1168.550049 70.065971 111733.726562 70.696518 1161.859985 71.539627 1092.98999 72.081291 1514.050049 74.024323 3945.959961 76.957802 1127.640015 81.092018 1158.949951 86.097 3445.02002 90.055573 6390.740234 91.058853 1932.170044 92.546944 1645.890015 93.353127 1283.48999 105.000793 1549.390015 106.050056 1828.910034 116.071007 460512.75 118.086433 1976.719971 122.027153 14113.30957 129.138916 1617.859985 130.065247 1630.400024 151.983871 9751.610352 172.060165 1617.910034 186.093491 2032.72998 273.004944 1928.890015 279.241058 1570.660034 280.645691 1343.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016272365 PEPMASS=467.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_L-tryptophan (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H27N3O5/c1-2-3-8-23(30)27-21(13-16-9-11-18(29)12-10-16)24(31)28-22(25(32)33)14-17-15-26-20-7-5-4-6-19(17)20/h2,4-7,9-12,15,21-22,26,29H,1,3,8,13-14H2,(H,27,30)(H,28,31)(H,32,33)/t21-,22-/m0/s1 INCHIAUX=KTIQYJWCWOIHBK-VXKWHMMOSA-N PUBMED=AP_211.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272365 SCANS=851 65.199677 1549.52002 66.974808 1921.969971 71.785767 1503.180054 130.065338 6890.069824 144.080887 120133.648438 146.45079 1647.589966 147.528595 1731.589966 154.065308 3718.26001 158.060074 33678.671875 161.107178 8252.509766 170.060196 7499.740234 172.075745 26862.380859 172.111923 4087.820068 174.055374 18155.560547 186.091202 4077.959961 187.08638 5555.640137 194.935516 4483.459961 198.05452 3576.120117 200.070679 31639.320312 200.108185 2975.179932 215.565765 1980.410034 216.064423 1867.97998 218.080658 1864.23999 225.474335 1922.329956 262.070374 4323.029785 262.9216 4200.569824 272.091278 14981.849609 290.102081 7298.359863 354.591766 1855.069946 386.149078 9529.290039 404.160217 19352.869141 432.191803 4014.330078 433.173523 3344.149902 450.202332 6162.75 END IONS BEGIN IONS TITLE=CCMSLIB00016272367 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_211.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272367 SCANS=852 55.055061 6922.149902 56.366402 1527.459961 57.068199 2304.75 57.070789 24337.140625 59.049919 2264.330078 68.660629 1727.73999 70.065742 5050.339844 77.809303 1301.050049 83.086243 12514.25 95.085716 1959.359985 98.984589 9477.169922 101.096603 23063.189453 116.070793 11135.25 117.074074 4851.299805 121.064796 2255.120117 124.999863 4000.709961 143.010727 10256.450195 144.080856 79508.1875 161.107269 5385.709961 183.114746 1787.939941 199.073044 65184.21875 243.100845 2146.459961 247.144348 1892.670044 299.161957 15290.5 328.345764 3255.649902 329.35083 4007.129883 363.250061 2580.219971 381.319763 6685.359863 399.247131 2506.370117 399.298981 4273.060059 399.346558 2519.27002 399.379822 2967.419922 399.42981 53220.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016272370 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_211.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272370 SCANS=853 55.055061 6922.149902 56.366402 1527.459961 57.068199 2304.75 57.070789 24337.140625 59.049919 2264.330078 68.660629 1727.73999 70.065742 5050.339844 77.809303 1301.050049 83.086243 12514.25 95.085716 1959.359985 98.984589 9477.169922 101.096603 23063.189453 116.070793 11135.25 117.074074 4851.299805 121.064796 2255.120117 124.999863 4000.709961 143.010727 10256.450195 144.080856 79508.1875 161.107269 5385.709961 183.114746 1787.939941 199.073044 65184.21875 243.100845 2146.459961 247.144348 1892.670044 299.161957 15290.5 328.345764 3255.649902 329.35083 4007.129883 363.250061 2580.219971 381.319763 6685.359863 399.247131 2506.370117 399.298981 4273.060059 399.346558 2519.27002 399.379822 2967.419922 399.42981 53220.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016272372 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_211.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272372 SCANS=854 51.02404 2816.469971 55.47818 1477.51001 56.410118 1752.77002 57.667259 1601.420044 59.372959 1539.23999 77.039597 5862.859863 79.054893 11932.620117 91.05439 11174.629883 91.714844 2249.679932 93.07045 19126.859375 95.049782 7882.540039 103.054764 145488.96875 105.044662 2221.219971 107.049568 45438.75 120.081108 3257151.5 131.049286 99397.78125 148.076126 2266.0 149.059906 88318.273438 156.077606 2167.840088 164.91954 2947.51001 166.086334 1686154.875 167.069595 2373.5 187.653717 1929.800049 206.441116 2157.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016272374 PEPMASS=467.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-tryptophan (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H27N3O5/c1-16(29)11-12-23(30)27-21(13-17-7-3-2-4-8-17)24(31)28-22(25(32)33)14-18-15-26-20-10-6-5-9-19(18)20/h2-10,15,21-22,26H,11-14H2,1H3,(H,27,30)(H,28,31)(H,32,33)/t21-,22-/m0/s1 INCHIAUX=UWPICCFQVYFNKG-VXKWHMMOSA-N PUBMED=AP_211.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272374 SCANS=855 65.199677 1549.52002 66.974808 1921.969971 71.785767 1503.180054 130.065338 6890.069824 144.080887 120133.648438 146.45079 1647.589966 147.528595 1731.589966 154.065308 3718.26001 158.060074 33678.671875 161.107178 8252.509766 170.060196 7499.740234 172.075745 26862.380859 172.111923 4087.820068 174.055374 18155.560547 186.091202 4077.959961 187.08638 5555.640137 194.935516 4483.459961 198.05452 3576.120117 200.070679 31639.320312 200.108185 2975.179932 215.565765 1980.410034 216.064423 1867.97998 218.080658 1864.23999 225.474335 1922.329956 262.070374 4323.029785 262.9216 4200.569824 272.091278 14981.849609 290.102081 7298.359863 354.591766 1855.069946 386.149078 9529.290039 404.160217 19352.869141 432.191803 4014.330078 433.173523 3344.149902 450.202332 6162.75 END IONS BEGIN IONS TITLE=CCMSLIB00016272377 PEPMASS=467.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_L-tryptophan (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H27N3O5/c1-3-15(2)23(30)27-21(12-16-8-10-18(29)11-9-16)24(31)28-22(25(32)33)13-17-14-26-20-7-5-4-6-19(17)20/h3-11,14,21-22,26,29H,12-13H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/b15-3+/t21-,22-/m0/s1 INCHIAUX=FWIUEEMRESXVLA-HCXTVKMUSA-N PUBMED=AP_211.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272377 SCANS=856 65.199677 1549.52002 66.974808 1921.969971 71.785767 1503.180054 130.065338 6890.069824 144.080887 120133.648438 146.45079 1647.589966 147.528595 1731.589966 154.065308 3718.26001 158.060074 33678.671875 161.107178 8252.509766 170.060196 7499.740234 172.075745 26862.380859 172.111923 4087.820068 174.055374 18155.560547 186.091202 4077.959961 187.08638 5555.640137 194.935516 4483.459961 198.05452 3576.120117 200.070679 31639.320312 200.108185 2975.179932 215.565765 1980.410034 216.064423 1867.97998 218.080658 1864.23999 225.474335 1922.329956 262.070374 4323.029785 262.9216 4200.569824 272.091278 14981.849609 290.102081 7298.359863 354.591766 1855.069946 386.149078 9529.290039 404.160217 19352.869141 432.191803 4014.330078 433.173523 3344.149902 450.202332 6162.75 END IONS BEGIN IONS TITLE=CCMSLIB00016272379 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_211.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272379 SCANS=857 50.57737 1061.140015 51.121719 978.26001 54.063969 991.73999 57.756481 1523.030029 60.045139 1168.550049 70.065971 111733.726562 70.696518 1161.859985 71.539627 1092.98999 72.081291 1514.050049 74.024323 3945.959961 76.957802 1127.640015 81.092018 1158.949951 86.097 3445.02002 90.055573 6390.740234 91.058853 1932.170044 92.546944 1645.890015 93.353127 1283.48999 105.000793 1549.390015 106.050056 1828.910034 116.071007 460512.75 118.086433 1976.719971 122.027153 14113.30957 129.138916 1617.859985 130.065247 1630.400024 151.983871 9751.610352 172.060165 1617.910034 186.093491 2032.72998 273.004944 1928.890015 279.241058 1570.660034 280.645691 1343.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016272382 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272382 SCANS=858 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272384 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272384 SCANS=859 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272387 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_211.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272387 SCANS=860 50.915051 1148.160034 58.342331 1337.140015 60.970348 1242.589966 72.081543 2248.800049 84.081497 7839.25 91.054817 79768.929688 92.547928 2406.139893 95.04969 34888.640625 95.060837 1882.469971 103.054871 4730.870117 107.049583 6111.350098 109.065277 3778.149902 109.995232 1663.810059 113.856392 1524.920044 116.966377 11647.820312 118.065361 4871.370117 119.049423 163724.0 121.06472 7481.640137 123.037338 4826.330078 123.044281 254586.765625 136.07576 747797.125 137.059418 2898.949951 141.998306 4427.200195 144.065948 8181.799805 144.078903 1726.300049 147.044083 111396.710938 153.997879 3972.22998 165.054672 599734.0625 169.992783 3104.959961 172.008331 129317.671875 173.987991 2215.699951 182.081192 427320.03125 186.026031 1741.540039 186.995605 4105.799805 200.003296 121216.1875 223.019043 2471.530029 227.050644 3550.129883 237.123352 26155.519531 255.045059 5543.27002 255.134552 7781.47998 255.25293 3499.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016272389 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_211.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272389 SCANS=861 52.61879 1181.26001 55.49585 1375.099976 56.04771 3048.610107 56.05043 56056.160156 61.011539 35030.070312 66.003181 1615.869995 72.625717 1591.400024 74.024483 9040.580078 74.060837 6771.049805 84.045113 3775.120117 84.081284 2724.100098 85.028908 2580.530029 86.09713 2628.429932 87.026947 14557.019531 88.86573 1583.52002 94.039597 1431.130005 95.061432 1494.390015 102.055496 54617.011719 102.062187 3041.139893 104.053337 283421.3125 105.037727 2085.070068 108.308167 1427.849976 112.11248 2262.310059 129.138596 2577.27002 132.101639 2233.580078 133.031937 331483.3125 138.102859 5442.009766 140.034637 4801.600098 150.058441 697085.3125 152.069855 1630.030029 152.1017 5543.939941 158.044418 7937.339844 165.118347 1824.839966 168.059418 12753.230469 186.070145 9172.19043 238.037766 2183.379883 256.051544 2398.419922 275.989746 1796.900024 307.088135 2544.120117 307.146057 2014.599976 307.269196 1924.73999 309.370117 1670.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016272391 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_211.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272391 SCANS=862 52.811401 1273.050049 52.89019 1106.900024 61.17989 1316.23999 64.962128 1173.810059 76.222923 1187.5 84.08149 2934.070068 88.665878 1229.339966 91.054749 8453.330078 95.0494 4128.080078 95.060593 1825.089966 99.044594 3510.439941 112.087288 2094.379883 112.112427 3732.929932 119.049339 19663.269531 120.995827 3662.399902 123.044197 21993.630859 124.075928 1901.050049 136.075775 93411.296875 147.044189 14241.629883 154.031464 1782.079956 165.054672 79704.1875 182.081116 77230.078125 194.049149 2619.110107 200.037903 4110.589844 210.044586 2170.01001 212.057968 2072.75 214.102997 1330.300049 218.048416 4233.220215 224.023361 1532.939941 238.038116 4049.570068 256.049225 6134.720215 266.033691 2515.570068 339.242126 2318.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016272394 PEPMASS=467.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H27N3O5/c1-2-3-8-23(30)27-21(14-17-15-26-20-7-5-4-6-19(17)20)24(31)28-22(25(32)33)13-16-9-11-18(29)12-10-16/h2,4-7,9-12,15,21-22,26,29H,1,3,8,13-14H2,(H,27,30)(H,28,31)(H,32,33)/t21-,22-/m0/s1 INCHIAUX=NMOIUOMKSQGCLL-VXKWHMMOSA-N PUBMED=AP_211.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272394 SCANS=863 65.199677 1549.52002 66.974808 1921.969971 71.785767 1503.180054 130.065338 6890.069824 144.080887 120133.648438 146.45079 1647.589966 147.528595 1731.589966 154.065308 3718.26001 158.060074 33678.671875 161.107178 8252.509766 170.060196 7499.740234 172.075745 26862.380859 172.111923 4087.820068 174.055374 18155.560547 186.091202 4077.959961 187.08638 5555.640137 194.935516 4483.459961 198.05452 3576.120117 200.070679 31639.320312 200.108185 2975.179932 215.565765 1980.410034 216.064423 1867.97998 218.080658 1864.23999 225.474335 1922.329956 262.070374 4323.029785 262.9216 4200.569824 272.091278 14981.849609 290.102081 7298.359863 354.591766 1855.069946 386.149078 9529.290039 404.160217 19352.869141 432.191803 4014.330078 433.173523 3344.149902 450.202332 6162.75 END IONS BEGIN IONS TITLE=CCMSLIB00016272396 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_211.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272396 SCANS=864 51.02404 2816.469971 55.47818 1477.51001 56.410118 1752.77002 57.667259 1601.420044 59.372959 1539.23999 77.039597 5862.859863 79.054893 11932.620117 91.05439 11174.629883 91.714844 2249.679932 93.07045 19126.859375 95.049782 7882.540039 103.054764 145488.96875 105.044662 2221.219971 107.049568 45438.75 120.081108 3257151.5 131.049286 99397.78125 148.076126 2266.0 149.059906 88318.273438 156.077606 2167.840088 164.91954 2947.51001 166.086334 1686154.875 167.069595 2373.5 187.653717 1929.800049 206.441116 2157.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016272398 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272398 SCANS=865 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272400 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272400 SCANS=866 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272403 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_211.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272403 SCANS=867 55.055061 6922.149902 56.366402 1527.459961 57.068199 2304.75 57.070789 24337.140625 59.049919 2264.330078 68.660629 1727.73999 70.065742 5050.339844 77.809303 1301.050049 83.086243 12514.25 95.085716 1959.359985 98.984589 9477.169922 101.096603 23063.189453 116.070793 11135.25 117.074074 4851.299805 121.064796 2255.120117 124.999863 4000.709961 143.010727 10256.450195 144.080856 79508.1875 161.107269 5385.709961 183.114746 1787.939941 199.073044 65184.21875 243.100845 2146.459961 247.144348 1892.670044 299.161957 15290.5 328.345764 3255.649902 329.35083 4007.129883 363.250061 2580.219971 381.319763 6685.359863 399.247131 2506.370117 399.298981 4273.060059 399.346558 2519.27002 399.379822 2967.419922 399.42981 53220.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016272405 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_211.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272405 SCANS=868 55.055061 6922.149902 56.366402 1527.459961 57.068199 2304.75 57.070789 24337.140625 59.049919 2264.330078 68.660629 1727.73999 70.065742 5050.339844 77.809303 1301.050049 83.086243 12514.25 95.085716 1959.359985 98.984589 9477.169922 101.096603 23063.189453 116.070793 11135.25 117.074074 4851.299805 121.064796 2255.120117 124.999863 4000.709961 143.010727 10256.450195 144.080856 79508.1875 161.107269 5385.709961 183.114746 1787.939941 199.073044 65184.21875 243.100845 2146.459961 247.144348 1892.670044 299.161957 15290.5 328.345764 3255.649902 329.35083 4007.129883 363.250061 2580.219971 381.319763 6685.359863 399.247131 2506.370117 399.298981 4273.060059 399.346558 2519.27002 399.379822 2967.419922 399.42981 53220.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016272407 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_211.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272407 SCANS=869 50.21104 1521.969971 51.567612 1216.569946 71.250847 1542.079956 84.081596 7635.72998 86.097153 8028.689941 91.054832 20127.349609 95.04982 7985.310059 107.049759 2468.280029 118.064774 1673.199951 118.960022 1667.829956 119.040932 2455.120117 119.049438 46632.578125 121.065018 3216.419922 123.044319 72314.851562 130.086288 3571.469971 132.102478 2605.47998 136.075806 233617.84375 147.044235 38460.589844 148.414932 1705.0 160.075851 2591.97998 165.054733 215223.171875 172.075714 6259.759766 173.14006 2855.689941 182.081253 210060.796875 187.087173 2014.98999 188.037247 2237.679932 189.101685 2774.149902 200.070511 2727.909912 204.031387 2418.600098 217.096252 1831.040039 232.026062 2987.860107 247.044586 4534.009766 266.77066 1526.530029 289.120972 4375.850098 317.115662 16278.950195 346.174896 7113.859863 363.202393 4196.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272410 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_211.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272410 SCANS=870 50.21104 1521.969971 51.567612 1216.569946 71.250847 1542.079956 84.081596 7635.72998 86.097153 8028.689941 91.054832 20127.349609 95.04982 7985.310059 107.049759 2468.280029 118.064774 1673.199951 118.960022 1667.829956 119.040932 2455.120117 119.049438 46632.578125 121.065018 3216.419922 123.044319 72314.851562 130.086288 3571.469971 132.102478 2605.47998 136.075806 233617.84375 147.044235 38460.589844 148.414932 1705.0 160.075851 2591.97998 165.054733 215223.171875 172.075714 6259.759766 173.14006 2855.689941 182.081253 210060.796875 187.087173 2014.98999 188.037247 2237.679932 189.101685 2774.149902 200.070511 2727.909912 204.031387 2418.600098 217.096252 1831.040039 232.026062 2987.860107 247.044586 4534.009766 266.77066 1526.530029 289.120972 4375.850098 317.115662 16278.950195 346.174896 7113.859863 363.202393 4196.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272412 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_211.mzML:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272412 SCANS=871 52.75296 1132.959961 54.5214 1371.869995 65.185143 1180.369995 70.981651 1314.02002 76.13324 1299.699951 86.145271 1456.560059 91.054832 6897.169922 93.070518 15427.110352 103.054863 10560.639648 121.065071 260115.0 146.059998 4809.189941 149.096161 12346.129883 164.070572 120703.820312 165.054276 6373.25 173.555176 1706.449951 192.102249 11299.419922 193.086151 33562.398438 198.184998 1644.040039 208.060471 18649.970703 210.732681 1417.900024 236.09166 188937.28125 282.132568 2625.669922 302.675476 1699.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016272414 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_211.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272414 SCANS=872 55.055061 6922.149902 56.366402 1527.459961 57.068199 2304.75 57.070789 24337.140625 59.049919 2264.330078 68.660629 1727.73999 70.065742 5050.339844 77.809303 1301.050049 83.086243 12514.25 95.085716 1959.359985 98.984589 9477.169922 101.096603 23063.189453 116.070793 11135.25 117.074074 4851.299805 121.064796 2255.120117 124.999863 4000.709961 143.010727 10256.450195 144.080856 79508.1875 161.107269 5385.709961 183.114746 1787.939941 199.073044 65184.21875 243.100845 2146.459961 247.144348 1892.670044 299.161957 15290.5 328.345764 3255.649902 329.35083 4007.129883 363.250061 2580.219971 381.319763 6685.359863 399.247131 2506.370117 399.298981 4273.060059 399.346558 2519.27002 399.379822 2967.419922 399.42981 53220.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016272417 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_211.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272417 SCANS=873 50.21104 1521.969971 51.567612 1216.569946 71.250847 1542.079956 84.081596 7635.72998 86.097153 8028.689941 91.054832 20127.349609 95.04982 7985.310059 107.049759 2468.280029 118.064774 1673.199951 118.960022 1667.829956 119.040932 2455.120117 119.049438 46632.578125 121.065018 3216.419922 123.044319 72314.851562 130.086288 3571.469971 132.102478 2605.47998 136.075806 233617.84375 147.044235 38460.589844 148.414932 1705.0 160.075851 2591.97998 165.054733 215223.171875 172.075714 6259.759766 173.14006 2855.689941 182.081253 210060.796875 187.087173 2014.98999 188.037247 2237.679932 189.101685 2774.149902 200.070511 2727.909912 204.031387 2418.600098 217.096252 1831.040039 232.026062 2987.860107 247.044586 4534.009766 266.77066 1526.530029 289.120972 4375.850098 317.115662 16278.950195 346.174896 7113.859863 363.202393 4196.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272419 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272419 SCANS=874 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272421 PEPMASS=349.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_211.mzML:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272421 SCANS=875 50.70583 1085.859985 51.055599 1240.439941 51.553989 1220.790039 61.195808 1440.199951 63.578678 1345.349976 84.045303 1547.829956 88.112961 4719.379883 93.070793 4450.22998 103.055168 1968.280029 116.070847 1692.660034 121.065071 95514.367188 124.671867 1800.300049 130.065628 1919.329956 132.302338 1430.119995 138.091446 29637.410156 138.101318 2210.469971 146.024567 5262.02002 149.132767 1688.099976 156.046127 1843.780029 156.138489 6624.930176 162.055344 9289.019531 162.090958 1660.829956 170.060165 3087.600098 174.055023 96810.726562 184.133331 12757.730469 188.034576 4922.129883 188.070526 14826.780273 202.07193 2841.290039 216.065704 26836.75 220.082764 1849.119995 234.076981 3315.399902 262.108337 5425.029785 303.169739 14527.129883 303.241699 1690.459961 304.22699 49300.140625 304.259979 2518.629883 349.241699 3680.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016272423 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_211.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272423 SCANS=876 50.57737 1061.140015 51.121719 978.26001 54.063969 991.73999 57.756481 1523.030029 60.045139 1168.550049 70.065971 111733.726562 70.696518 1161.859985 71.539627 1092.98999 72.081291 1514.050049 74.024323 3945.959961 76.957802 1127.640015 81.092018 1158.949951 86.097 3445.02002 90.055573 6390.740234 91.058853 1932.170044 92.546944 1645.890015 93.353127 1283.48999 105.000793 1549.390015 106.050056 1828.910034 116.071007 460512.75 118.086433 1976.719971 122.027153 14113.30957 129.138916 1617.859985 130.065247 1630.400024 151.983871 9751.610352 172.060165 1617.910034 186.093491 2032.72998 273.004944 1928.890015 279.241058 1570.660034 280.645691 1343.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016272426 PEPMASS=349.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_211.mzML:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272426 SCANS=877 50.70583 1085.859985 51.055599 1240.439941 51.553989 1220.790039 61.195808 1440.199951 63.578678 1345.349976 84.045303 1547.829956 88.112961 4719.379883 93.070793 4450.22998 103.055168 1968.280029 116.070847 1692.660034 121.065071 95514.367188 124.671867 1800.300049 130.065628 1919.329956 132.302338 1430.119995 138.091446 29637.410156 138.101318 2210.469971 146.024567 5262.02002 149.132767 1688.099976 156.046127 1843.780029 156.138489 6624.930176 162.055344 9289.019531 162.090958 1660.829956 170.060165 3087.600098 174.055023 96810.726562 184.133331 12757.730469 188.034576 4922.129883 188.070526 14826.780273 202.07193 2841.290039 216.065704 26836.75 220.082764 1849.119995 234.076981 3315.399902 262.108337 5425.029785 303.169739 14527.129883 303.241699 1690.459961 304.22699 49300.140625 304.259979 2518.629883 349.241699 3680.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016272428 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_211.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272428 SCANS=878 51.02404 2816.469971 55.47818 1477.51001 56.410118 1752.77002 57.667259 1601.420044 59.372959 1539.23999 77.039597 5862.859863 79.054893 11932.620117 91.05439 11174.629883 91.714844 2249.679932 93.07045 19126.859375 95.049782 7882.540039 103.054764 145488.96875 105.044662 2221.219971 107.049568 45438.75 120.081108 3257151.5 131.049286 99397.78125 148.076126 2266.0 149.059906 88318.273438 156.077606 2167.840088 164.91954 2947.51001 166.086334 1686154.875 167.069595 2373.5 187.653717 1929.800049 206.441116 2157.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016272430 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272430 SCANS=879 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272432 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272432 SCANS=880 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272435 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272435 SCANS=881 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272436 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272436 SCANS=882 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272437 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272437 SCANS=883 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272439 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272439 SCANS=884 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272441 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_211.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272441 SCANS=885 50.21104 1521.969971 51.567612 1216.569946 71.250847 1542.079956 84.081596 7635.72998 86.097153 8028.689941 91.054832 20127.349609 95.04982 7985.310059 107.049759 2468.280029 118.064774 1673.199951 118.960022 1667.829956 119.040932 2455.120117 119.049438 46632.578125 121.065018 3216.419922 123.044319 72314.851562 130.086288 3571.469971 132.102478 2605.47998 136.075806 233617.84375 147.044235 38460.589844 148.414932 1705.0 160.075851 2591.97998 165.054733 215223.171875 172.075714 6259.759766 173.14006 2855.689941 182.081253 210060.796875 187.087173 2014.98999 188.037247 2237.679932 189.101685 2774.149902 200.070511 2727.909912 204.031387 2418.600098 217.096252 1831.040039 232.026062 2987.860107 247.044586 4534.009766 266.77066 1526.530029 289.120972 4375.850098 317.115662 16278.950195 346.174896 7113.859863 363.202393 4196.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272444 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_211.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272444 SCANS=886 65.612793 1323.560059 66.302963 1183.160034 69.070747 10755.950195 79.072533 1308.579956 84.045143 3936.5 86.097092 348800.375 87.089081 1365.119995 99.689133 1382.77002 112.039787 4573.649902 121.06517 1419.75 132.102036 358847.71875 140.034576 10205.519531 158.044754 26926.970703 177.97821 1472.51001 218.093719 2713.110107 293.096802 1671.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016272446 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_211.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272446 SCANS=887 52.811401 1273.050049 52.89019 1106.900024 61.17989 1316.23999 64.962128 1173.810059 76.222923 1187.5 84.08149 2934.070068 88.665878 1229.339966 91.054749 8453.330078 95.0494 4128.080078 95.060593 1825.089966 99.044594 3510.439941 112.087288 2094.379883 112.112427 3732.929932 119.049339 19663.269531 120.995827 3662.399902 123.044197 21993.630859 124.075928 1901.050049 136.075775 93411.296875 147.044189 14241.629883 154.031464 1782.079956 165.054672 79704.1875 182.081116 77230.078125 194.049149 2619.110107 200.037903 4110.589844 210.044586 2170.01001 212.057968 2072.75 214.102997 1330.300049 218.048416 4233.220215 224.023361 1532.939941 238.038116 4049.570068 256.049225 6134.720215 266.033691 2515.570068 339.242126 2318.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016272448 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_211.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272448 SCANS=888 65.612793 1323.560059 66.302963 1183.160034 69.070747 10755.950195 79.072533 1308.579956 84.045143 3936.5 86.097092 348800.375 87.089081 1365.119995 99.689133 1382.77002 112.039787 4573.649902 121.06517 1419.75 132.102036 358847.71875 140.034576 10205.519531 158.044754 26926.970703 177.97821 1472.51001 218.093719 2713.110107 293.096802 1671.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016272450 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_211.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272450 SCANS=889 50.21104 1521.969971 51.567612 1216.569946 71.250847 1542.079956 84.081596 7635.72998 86.097153 8028.689941 91.054832 20127.349609 95.04982 7985.310059 107.049759 2468.280029 118.064774 1673.199951 118.960022 1667.829956 119.040932 2455.120117 119.049438 46632.578125 121.065018 3216.419922 123.044319 72314.851562 130.086288 3571.469971 132.102478 2605.47998 136.075806 233617.84375 147.044235 38460.589844 148.414932 1705.0 160.075851 2591.97998 165.054733 215223.171875 172.075714 6259.759766 173.14006 2855.689941 182.081253 210060.796875 187.087173 2014.98999 188.037247 2237.679932 189.101685 2774.149902 200.070511 2727.909912 204.031387 2418.600098 217.096252 1831.040039 232.026062 2987.860107 247.044586 4534.009766 266.77066 1526.530029 289.120972 4375.850098 317.115662 16278.950195 346.174896 7113.859863 363.202393 4196.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272453 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_211.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272453 SCANS=890 52.811401 1273.050049 52.89019 1106.900024 61.17989 1316.23999 64.962128 1173.810059 76.222923 1187.5 84.08149 2934.070068 88.665878 1229.339966 91.054749 8453.330078 95.0494 4128.080078 95.060593 1825.089966 99.044594 3510.439941 112.087288 2094.379883 112.112427 3732.929932 119.049339 19663.269531 120.995827 3662.399902 123.044197 21993.630859 124.075928 1901.050049 136.075775 93411.296875 147.044189 14241.629883 154.031464 1782.079956 165.054672 79704.1875 182.081116 77230.078125 194.049149 2619.110107 200.037903 4110.589844 210.044586 2170.01001 212.057968 2072.75 214.102997 1330.300049 218.048416 4233.220215 224.023361 1532.939941 238.038116 4049.570068 256.049225 6134.720215 266.033691 2515.570068 339.242126 2318.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016272455 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272455 SCANS=891 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272457 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_211.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272457 SCANS=892 65.612793 1323.560059 66.302963 1183.160034 69.070747 10755.950195 79.072533 1308.579956 84.045143 3936.5 86.097092 348800.375 87.089081 1365.119995 99.689133 1382.77002 112.039787 4573.649902 121.06517 1419.75 132.102036 358847.71875 140.034576 10205.519531 158.044754 26926.970703 177.97821 1472.51001 218.093719 2713.110107 293.096802 1671.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016272460 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_211.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272460 SCANS=893 51.02404 2816.469971 55.47818 1477.51001 56.410118 1752.77002 57.667259 1601.420044 59.372959 1539.23999 77.039597 5862.859863 79.054893 11932.620117 91.05439 11174.629883 91.714844 2249.679932 93.07045 19126.859375 95.049782 7882.540039 103.054764 145488.96875 105.044662 2221.219971 107.049568 45438.75 120.081108 3257151.5 131.049286 99397.78125 148.076126 2266.0 149.059906 88318.273438 156.077606 2167.840088 164.91954 2947.51001 166.086334 1686154.875 167.069595 2373.5 187.653717 1929.800049 206.441116 2157.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016272462 PEPMASS=349.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-phenylalanine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)21-16(19(25)20-14-18(23)24)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1 INCHIAUX=VCMDJQPNZSOWKO-INIZCTEOSA-N PUBMED=AP_211.mzML:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272462 SCANS=894 50.70583 1085.859985 51.055599 1240.439941 51.553989 1220.790039 61.195808 1440.199951 63.578678 1345.349976 84.045303 1547.829956 88.112961 4719.379883 93.070793 4450.22998 103.055168 1968.280029 116.070847 1692.660034 121.065071 95514.367188 124.671867 1800.300049 130.065628 1919.329956 132.302338 1430.119995 138.091446 29637.410156 138.101318 2210.469971 146.024567 5262.02002 149.132767 1688.099976 156.046127 1843.780029 156.138489 6624.930176 162.055344 9289.019531 162.090958 1660.829956 170.060165 3087.600098 174.055023 96810.726562 184.133331 12757.730469 188.034576 4922.129883 188.070526 14826.780273 202.07193 2841.290039 216.065704 26836.75 220.082764 1849.119995 234.076981 3315.399902 262.108337 5425.029785 303.169739 14527.129883 303.241699 1690.459961 304.22699 49300.140625 304.259979 2518.629883 349.241699 3680.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016272464 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_211.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272464 SCANS=895 50.57737 1061.140015 51.121719 978.26001 54.063969 991.73999 57.756481 1523.030029 60.045139 1168.550049 70.065971 111733.726562 70.696518 1161.859985 71.539627 1092.98999 72.081291 1514.050049 74.024323 3945.959961 76.957802 1127.640015 81.092018 1158.949951 86.097 3445.02002 90.055573 6390.740234 91.058853 1932.170044 92.546944 1645.890015 93.353127 1283.48999 105.000793 1549.390015 106.050056 1828.910034 116.071007 460512.75 118.086433 1976.719971 122.027153 14113.30957 129.138916 1617.859985 130.065247 1630.400024 151.983871 9751.610352 172.060165 1617.910034 186.093491 2032.72998 273.004944 1928.890015 279.241058 1570.660034 280.645691 1343.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016272466 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_211.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272466 SCANS=896 52.61879 1181.26001 55.49585 1375.099976 56.04771 3048.610107 56.05043 56056.160156 61.011539 35030.070312 66.003181 1615.869995 72.625717 1591.400024 74.024483 9040.580078 74.060837 6771.049805 84.045113 3775.120117 84.081284 2724.100098 85.028908 2580.530029 86.09713 2628.429932 87.026947 14557.019531 88.86573 1583.52002 94.039597 1431.130005 95.061432 1494.390015 102.055496 54617.011719 102.062187 3041.139893 104.053337 283421.3125 105.037727 2085.070068 108.308167 1427.849976 112.11248 2262.310059 129.138596 2577.27002 132.101639 2233.580078 133.031937 331483.3125 138.102859 5442.009766 140.034637 4801.600098 150.058441 697085.3125 152.069855 1630.030029 152.1017 5543.939941 158.044418 7937.339844 165.118347 1824.839966 168.059418 12753.230469 186.070145 9172.19043 238.037766 2183.379883 256.051544 2398.419922 275.989746 1796.900024 307.088135 2544.120117 307.146057 2014.599976 307.269196 1924.73999 309.370117 1670.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016272469 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_211.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272469 SCANS=897 52.61879 1181.26001 55.49585 1375.099976 56.04771 3048.610107 56.05043 56056.160156 61.011539 35030.070312 66.003181 1615.869995 72.625717 1591.400024 74.024483 9040.580078 74.060837 6771.049805 84.045113 3775.120117 84.081284 2724.100098 85.028908 2580.530029 86.09713 2628.429932 87.026947 14557.019531 88.86573 1583.52002 94.039597 1431.130005 95.061432 1494.390015 102.055496 54617.011719 102.062187 3041.139893 104.053337 283421.3125 105.037727 2085.070068 108.308167 1427.849976 112.11248 2262.310059 129.138596 2577.27002 132.101639 2233.580078 133.031937 331483.3125 138.102859 5442.009766 140.034637 4801.600098 150.058441 697085.3125 152.069855 1630.030029 152.1017 5543.939941 158.044418 7937.339844 165.118347 1824.839966 168.059418 12753.230469 186.070145 9172.19043 238.037766 2183.379883 256.051544 2398.419922 275.989746 1796.900024 307.088135 2544.120117 307.146057 2014.599976 307.269196 1924.73999 309.370117 1670.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016272471 PEPMASS=467.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H27N3O5/c1-2-3-8-23(30)27-21(14-17-15-26-20-7-5-4-6-19(17)20)24(31)28-22(25(32)33)13-16-9-11-18(29)12-10-16/h3-12,15,21-22,26,29H,2,13-14H2,1H3,(H,27,30)(H,28,31)(H,32,33)/b8-3+/t21-,22-/m0/s1 INCHIAUX=JJWQISBVZKCXST-MSJDRKNNSA-N PUBMED=AP_211.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272471 SCANS=898 65.199677 1549.52002 66.974808 1921.969971 71.785767 1503.180054 130.065338 6890.069824 144.080887 120133.648438 146.45079 1647.589966 147.528595 1731.589966 154.065308 3718.26001 158.060074 33678.671875 161.107178 8252.509766 170.060196 7499.740234 172.075745 26862.380859 172.111923 4087.820068 174.055374 18155.560547 186.091202 4077.959961 187.08638 5555.640137 194.935516 4483.459961 198.05452 3576.120117 200.070679 31639.320312 200.108185 2975.179932 215.565765 1980.410034 216.064423 1867.97998 218.080658 1864.23999 225.474335 1922.329956 262.070374 4323.029785 262.9216 4200.569824 272.091278 14981.849609 290.102081 7298.359863 354.591766 1855.069946 386.149078 9529.290039 404.160217 19352.869141 432.191803 4014.330078 433.173523 3344.149902 450.202332 6162.75 END IONS BEGIN IONS TITLE=CCMSLIB00016272473 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_211.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272473 SCANS=899 52.61879 1181.26001 55.49585 1375.099976 56.04771 3048.610107 56.05043 56056.160156 61.011539 35030.070312 66.003181 1615.869995 72.625717 1591.400024 74.024483 9040.580078 74.060837 6771.049805 84.045113 3775.120117 84.081284 2724.100098 85.028908 2580.530029 86.09713 2628.429932 87.026947 14557.019531 88.86573 1583.52002 94.039597 1431.130005 95.061432 1494.390015 102.055496 54617.011719 102.062187 3041.139893 104.053337 283421.3125 105.037727 2085.070068 108.308167 1427.849976 112.11248 2262.310059 129.138596 2577.27002 132.101639 2233.580078 133.031937 331483.3125 138.102859 5442.009766 140.034637 4801.600098 150.058441 697085.3125 152.069855 1630.030029 152.1017 5543.939941 158.044418 7937.339844 165.118347 1824.839966 168.059418 12753.230469 186.070145 9172.19043 238.037766 2183.379883 256.051544 2398.419922 275.989746 1796.900024 307.088135 2544.120117 307.146057 2014.599976 307.269196 1924.73999 309.370117 1670.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016272476 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_211.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272476 SCANS=900 65.612793 1323.560059 66.302963 1183.160034 69.070747 10755.950195 79.072533 1308.579956 84.045143 3936.5 86.097092 348800.375 87.089081 1365.119995 99.689133 1382.77002 112.039787 4573.649902 121.06517 1419.75 132.102036 358847.71875 140.034576 10205.519531 158.044754 26926.970703 177.97821 1472.51001 218.093719 2713.110107 293.096802 1671.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016272478 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_211.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272478 SCANS=901 52.61879 1181.26001 55.49585 1375.099976 56.04771 3048.610107 56.05043 56056.160156 61.011539 35030.070312 66.003181 1615.869995 72.625717 1591.400024 74.024483 9040.580078 74.060837 6771.049805 84.045113 3775.120117 84.081284 2724.100098 85.028908 2580.530029 86.09713 2628.429932 87.026947 14557.019531 88.86573 1583.52002 94.039597 1431.130005 95.061432 1494.390015 102.055496 54617.011719 102.062187 3041.139893 104.053337 283421.3125 105.037727 2085.070068 108.308167 1427.849976 112.11248 2262.310059 129.138596 2577.27002 132.101639 2233.580078 133.031937 331483.3125 138.102859 5442.009766 140.034637 4801.600098 150.058441 697085.3125 152.069855 1630.030029 152.1017 5543.939941 158.044418 7937.339844 165.118347 1824.839966 168.059418 12753.230469 186.070145 9172.19043 238.037766 2183.379883 256.051544 2398.419922 275.989746 1796.900024 307.088135 2544.120117 307.146057 2014.599976 307.269196 1924.73999 309.370117 1670.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016272480 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_211.mzML:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272480 SCANS=902 52.75296 1132.959961 54.5214 1371.869995 65.185143 1180.369995 70.981651 1314.02002 76.13324 1299.699951 86.145271 1456.560059 91.054832 6897.169922 93.070518 15427.110352 103.054863 10560.639648 121.065071 260115.0 146.059998 4809.189941 149.096161 12346.129883 164.070572 120703.820312 165.054276 6373.25 173.555176 1706.449951 192.102249 11299.419922 193.086151 33562.398438 198.184998 1644.040039 208.060471 18649.970703 210.732681 1417.900024 236.09166 188937.28125 282.132568 2625.669922 302.675476 1699.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016272482 PEPMASS=349.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)20-14-18(23)21-16(19(24)25)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=WFADRWVXQWSRHO-INIZCTEOSA-N PUBMED=AP_211.mzML:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272482 SCANS=903 50.70583 1085.859985 51.055599 1240.439941 51.553989 1220.790039 61.195808 1440.199951 63.578678 1345.349976 84.045303 1547.829956 88.112961 4719.379883 93.070793 4450.22998 103.055168 1968.280029 116.070847 1692.660034 121.065071 95514.367188 124.671867 1800.300049 130.065628 1919.329956 132.302338 1430.119995 138.091446 29637.410156 138.101318 2210.469971 146.024567 5262.02002 149.132767 1688.099976 156.046127 1843.780029 156.138489 6624.930176 162.055344 9289.019531 162.090958 1660.829956 170.060165 3087.600098 174.055023 96810.726562 184.133331 12757.730469 188.034576 4922.129883 188.070526 14826.780273 202.07193 2841.290039 216.065704 26836.75 220.082764 1849.119995 234.076981 3315.399902 262.108337 5425.029785 303.169739 14527.129883 303.241699 1690.459961 304.22699 49300.140625 304.259979 2518.629883 349.241699 3680.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016272484 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_211.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272484 SCANS=904 52.61879 1181.26001 55.49585 1375.099976 56.04771 3048.610107 56.05043 56056.160156 61.011539 35030.070312 66.003181 1615.869995 72.625717 1591.400024 74.024483 9040.580078 74.060837 6771.049805 84.045113 3775.120117 84.081284 2724.100098 85.028908 2580.530029 86.09713 2628.429932 87.026947 14557.019531 88.86573 1583.52002 94.039597 1431.130005 95.061432 1494.390015 102.055496 54617.011719 102.062187 3041.139893 104.053337 283421.3125 105.037727 2085.070068 108.308167 1427.849976 112.11248 2262.310059 129.138596 2577.27002 132.101639 2233.580078 133.031937 331483.3125 138.102859 5442.009766 140.034637 4801.600098 150.058441 697085.3125 152.069855 1630.030029 152.1017 5543.939941 158.044418 7937.339844 165.118347 1824.839966 168.059418 12753.230469 186.070145 9172.19043 238.037766 2183.379883 256.051544 2398.419922 275.989746 1796.900024 307.088135 2544.120117 307.146057 2014.599976 307.269196 1924.73999 309.370117 1670.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016272487 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_211.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272487 SCANS=905 51.02404 2816.469971 55.47818 1477.51001 56.410118 1752.77002 57.667259 1601.420044 59.372959 1539.23999 77.039597 5862.859863 79.054893 11932.620117 91.05439 11174.629883 91.714844 2249.679932 93.07045 19126.859375 95.049782 7882.540039 103.054764 145488.96875 105.044662 2221.219971 107.049568 45438.75 120.081108 3257151.5 131.049286 99397.78125 148.076126 2266.0 149.059906 88318.273438 156.077606 2167.840088 164.91954 2947.51001 166.086334 1686154.875 167.069595 2373.5 187.653717 1929.800049 206.441116 2157.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016272489 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272489 SCANS=906 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272491 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_211.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272491 SCANS=907 50.57737 1061.140015 51.121719 978.26001 54.063969 991.73999 57.756481 1523.030029 60.045139 1168.550049 70.065971 111733.726562 70.696518 1161.859985 71.539627 1092.98999 72.081291 1514.050049 74.024323 3945.959961 76.957802 1127.640015 81.092018 1158.949951 86.097 3445.02002 90.055573 6390.740234 91.058853 1932.170044 92.546944 1645.890015 93.353127 1283.48999 105.000793 1549.390015 106.050056 1828.910034 116.071007 460512.75 118.086433 1976.719971 122.027153 14113.30957 129.138916 1617.859985 130.065247 1630.400024 151.983871 9751.610352 172.060165 1617.910034 186.093491 2032.72998 273.004944 1928.890015 279.241058 1570.660034 280.645691 1343.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016272493 PEPMASS=467.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H27N3O5/c1-3-15(2)23(30)27-21(13-17-14-26-20-7-5-4-6-19(17)20)24(31)28-22(25(32)33)12-16-8-10-18(29)11-9-16/h3-11,14,21-22,26,29H,12-13H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/b15-3+/t21-,22-/m0/s1 INCHIAUX=FSDFNVWQCGEMEC-HCXTVKMUSA-N PUBMED=AP_211.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272493 SCANS=908 65.199677 1549.52002 66.974808 1921.969971 71.785767 1503.180054 130.065338 6890.069824 144.080887 120133.648438 146.45079 1647.589966 147.528595 1731.589966 154.065308 3718.26001 158.060074 33678.671875 161.107178 8252.509766 170.060196 7499.740234 172.075745 26862.380859 172.111923 4087.820068 174.055374 18155.560547 186.091202 4077.959961 187.08638 5555.640137 194.935516 4483.459961 198.05452 3576.120117 200.070679 31639.320312 200.108185 2975.179932 215.565765 1980.410034 216.064423 1867.97998 218.080658 1864.23999 225.474335 1922.329956 262.070374 4323.029785 262.9216 4200.569824 272.091278 14981.849609 290.102081 7298.359863 354.591766 1855.069946 386.149078 9529.290039 404.160217 19352.869141 432.191803 4014.330078 433.173523 3344.149902 450.202332 6162.75 END IONS BEGIN IONS TITLE=CCMSLIB00016272496 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_211.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272496 SCANS=909 55.055061 6922.149902 56.366402 1527.459961 57.068199 2304.75 57.070789 24337.140625 59.049919 2264.330078 68.660629 1727.73999 70.065742 5050.339844 77.809303 1301.050049 83.086243 12514.25 95.085716 1959.359985 98.984589 9477.169922 101.096603 23063.189453 116.070793 11135.25 117.074074 4851.299805 121.064796 2255.120117 124.999863 4000.709961 143.010727 10256.450195 144.080856 79508.1875 161.107269 5385.709961 183.114746 1787.939941 199.073044 65184.21875 243.100845 2146.459961 247.144348 1892.670044 299.161957 15290.5 328.345764 3255.649902 329.35083 4007.129883 363.250061 2580.219971 381.319763 6685.359863 399.247131 2506.370117 399.298981 4273.060059 399.346558 2519.27002 399.379822 2967.419922 399.42981 53220.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016272498 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_211.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272498 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272498 SCANS=910 55.055061 6922.149902 56.366402 1527.459961 57.068199 2304.75 57.070789 24337.140625 59.049919 2264.330078 68.660629 1727.73999 70.065742 5050.339844 77.809303 1301.050049 83.086243 12514.25 95.085716 1959.359985 98.984589 9477.169922 101.096603 23063.189453 116.070793 11135.25 117.074074 4851.299805 121.064796 2255.120117 124.999863 4000.709961 143.010727 10256.450195 144.080856 79508.1875 161.107269 5385.709961 183.114746 1787.939941 199.073044 65184.21875 243.100845 2146.459961 247.144348 1892.670044 299.161957 15290.5 328.345764 3255.649902 329.35083 4007.129883 363.250061 2580.219971 381.319763 6685.359863 399.247131 2506.370117 399.298981 4273.060059 399.346558 2519.27002 399.379822 2967.419922 399.42981 53220.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016272500 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_211.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272500 SCANS=911 51.02404 2816.469971 55.47818 1477.51001 56.410118 1752.77002 57.667259 1601.420044 59.372959 1539.23999 77.039597 5862.859863 79.054893 11932.620117 91.05439 11174.629883 91.714844 2249.679932 93.07045 19126.859375 95.049782 7882.540039 103.054764 145488.96875 105.044662 2221.219971 107.049568 45438.75 120.081108 3257151.5 131.049286 99397.78125 148.076126 2266.0 149.059906 88318.273438 156.077606 2167.840088 164.91954 2947.51001 166.086334 1686154.875 167.069595 2373.5 187.653717 1929.800049 206.441116 2157.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016272502 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_211.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272502 SCANS=912 65.612793 1323.560059 66.302963 1183.160034 69.070747 10755.950195 79.072533 1308.579956 84.045143 3936.5 86.097092 348800.375 87.089081 1365.119995 99.689133 1382.77002 112.039787 4573.649902 121.06517 1419.75 132.102036 358847.71875 140.034576 10205.519531 158.044754 26926.970703 177.97821 1472.51001 218.093719 2713.110107 293.096802 1671.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016272504 PEPMASS=467.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_L-tryptophan (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H27N3O5/c1-2-3-8-23(30)27-21(13-16-9-11-18(29)12-10-16)24(31)28-22(25(32)33)14-17-15-26-20-7-5-4-6-19(17)20/h3-12,15,21-22,26,29H,2,13-14H2,1H3,(H,27,30)(H,28,31)(H,32,33)/b8-3+/t21-,22-/m0/s1 INCHIAUX=HCDUSQLBECMSOM-MSJDRKNNSA-N PUBMED=AP_211.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272504 SCANS=913 65.199677 1549.52002 66.974808 1921.969971 71.785767 1503.180054 130.065338 6890.069824 144.080887 120133.648438 146.45079 1647.589966 147.528595 1731.589966 154.065308 3718.26001 158.060074 33678.671875 161.107178 8252.509766 170.060196 7499.740234 172.075745 26862.380859 172.111923 4087.820068 174.055374 18155.560547 186.091202 4077.959961 187.08638 5555.640137 194.935516 4483.459961 198.05452 3576.120117 200.070679 31639.320312 200.108185 2975.179932 215.565765 1980.410034 216.064423 1867.97998 218.080658 1864.23999 225.474335 1922.329956 262.070374 4323.029785 262.9216 4200.569824 272.091278 14981.849609 290.102081 7298.359863 354.591766 1855.069946 386.149078 9529.290039 404.160217 19352.869141 432.191803 4014.330078 433.173523 3344.149902 450.202332 6162.75 END IONS BEGIN IONS TITLE=CCMSLIB00016272507 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_211.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272507 SCANS=914 55.055061 6922.149902 56.366402 1527.459961 57.068199 2304.75 57.070789 24337.140625 59.049919 2264.330078 68.660629 1727.73999 70.065742 5050.339844 77.809303 1301.050049 83.086243 12514.25 95.085716 1959.359985 98.984589 9477.169922 101.096603 23063.189453 116.070793 11135.25 117.074074 4851.299805 121.064796 2255.120117 124.999863 4000.709961 143.010727 10256.450195 144.080856 79508.1875 161.107269 5385.709961 183.114746 1787.939941 199.073044 65184.21875 243.100845 2146.459961 247.144348 1892.670044 299.161957 15290.5 328.345764 3255.649902 329.35083 4007.129883 363.250061 2580.219971 381.319763 6685.359863 399.247131 2506.370117 399.298981 4273.060059 399.346558 2519.27002 399.379822 2967.419922 399.42981 53220.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016272509 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_211.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272509 SCANS=915 50.915051 1148.160034 58.342331 1337.140015 60.970348 1242.589966 72.081543 2248.800049 84.081497 7839.25 91.054817 79768.929688 92.547928 2406.139893 95.04969 34888.640625 95.060837 1882.469971 103.054871 4730.870117 107.049583 6111.350098 109.065277 3778.149902 109.995232 1663.810059 113.856392 1524.920044 116.966377 11647.820312 118.065361 4871.370117 119.049423 163724.0 121.06472 7481.640137 123.037338 4826.330078 123.044281 254586.765625 136.07576 747797.125 137.059418 2898.949951 141.998306 4427.200195 144.065948 8181.799805 144.078903 1726.300049 147.044083 111396.710938 153.997879 3972.22998 165.054672 599734.0625 169.992783 3104.959961 172.008331 129317.671875 173.987991 2215.699951 182.081192 427320.03125 186.026031 1741.540039 186.995605 4105.799805 200.003296 121216.1875 223.019043 2471.530029 227.050644 3550.129883 237.123352 26155.519531 255.045059 5543.27002 255.134552 7781.47998 255.25293 3499.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016272511 PEPMASS=467.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tryptophan_L-phenylalanine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H27N3O5/c1-16(29)11-12-23(30)27-21(14-18-15-26-20-10-6-5-9-19(18)20)24(31)28-22(25(32)33)13-17-7-3-2-4-8-17/h2-10,15,21-22,26H,11-14H2,1H3,(H,27,30)(H,28,31)(H,32,33)/t21-,22-/m0/s1 INCHIAUX=GSXGMGKQLKHWFE-VXKWHMMOSA-N PUBMED=AP_211.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272511 SCANS=916 65.199677 1549.52002 66.974808 1921.969971 71.785767 1503.180054 130.065338 6890.069824 144.080887 120133.648438 146.45079 1647.589966 147.528595 1731.589966 154.065308 3718.26001 158.060074 33678.671875 161.107178 8252.509766 170.060196 7499.740234 172.075745 26862.380859 172.111923 4087.820068 174.055374 18155.560547 186.091202 4077.959961 187.08638 5555.640137 194.935516 4483.459961 198.05452 3576.120117 200.070679 31639.320312 200.108185 2975.179932 215.565765 1980.410034 216.064423 1867.97998 218.080658 1864.23999 225.474335 1922.329956 262.070374 4323.029785 262.9216 4200.569824 272.091278 14981.849609 290.102081 7298.359863 354.591766 1855.069946 386.149078 9529.290039 404.160217 19352.869141 432.191803 4014.330078 433.173523 3344.149902 450.202332 6162.75 END IONS BEGIN IONS TITLE=CCMSLIB00016272514 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_211.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272514 SCANS=917 50.57737 1061.140015 51.121719 978.26001 54.063969 991.73999 57.756481 1523.030029 60.045139 1168.550049 70.065971 111733.726562 70.696518 1161.859985 71.539627 1092.98999 72.081291 1514.050049 74.024323 3945.959961 76.957802 1127.640015 81.092018 1158.949951 86.097 3445.02002 90.055573 6390.740234 91.058853 1932.170044 92.546944 1645.890015 93.353127 1283.48999 105.000793 1549.390015 106.050056 1828.910034 116.071007 460512.75 118.086433 1976.719971 122.027153 14113.30957 129.138916 1617.859985 130.065247 1630.400024 151.983871 9751.610352 172.060165 1617.910034 186.093491 2032.72998 273.004944 1928.890015 279.241058 1570.660034 280.645691 1343.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016272516 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_211.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272516 SCANS=918 55.055069 3669.889893 56.05035 2157.73999 56.965729 1486.560059 70.066002 1835.890015 71.531067 1160.869995 72.081596 93400.773438 84.045128 3318.169922 84.081543 2676.26001 100.076263 8666.599609 101.060204 23030.220703 102.055473 5333.990234 112.007202 1497.069946 112.039253 1793.709961 112.112457 10422.200195 116.070923 6156.689941 118.086594 181232.5 129.138977 9568.849609 130.0177 1962.030029 130.086685 4580.240234 132.033112 1508.880005 137.985077 1293.459961 140.034134 7247.990234 144.010941 1147.449951 158.044937 16615.160156 172.121658 1229.22998 188.020721 1442.030029 201.159622 9883.669922 206.016098 4035.800049 224.02652 13861.55957 234.00943 1738.040039 234.064514 1734.5 249.616714 1597.709961 250.736542 1685.819946 275.244019 4005.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016272518 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_211.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272518 SCANS=919 50.21104 1521.969971 51.567612 1216.569946 71.250847 1542.079956 84.081596 7635.72998 86.097153 8028.689941 91.054832 20127.349609 95.04982 7985.310059 107.049759 2468.280029 118.064774 1673.199951 118.960022 1667.829956 119.040932 2455.120117 119.049438 46632.578125 121.065018 3216.419922 123.044319 72314.851562 130.086288 3571.469971 132.102478 2605.47998 136.075806 233617.84375 147.044235 38460.589844 148.414932 1705.0 160.075851 2591.97998 165.054733 215223.171875 172.075714 6259.759766 173.14006 2855.689941 182.081253 210060.796875 187.087173 2014.98999 188.037247 2237.679932 189.101685 2774.149902 200.070511 2727.909912 204.031387 2418.600098 217.096252 1831.040039 232.026062 2987.860107 247.044586 4534.009766 266.77066 1526.530029 289.120972 4375.850098 317.115662 16278.950195 346.174896 7113.859863 363.202393 4196.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272520 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_211.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272520 SCANS=920 50.57737 1061.140015 51.121719 978.26001 54.063969 991.73999 57.756481 1523.030029 60.045139 1168.550049 70.065971 111733.726562 70.696518 1161.859985 71.539627 1092.98999 72.081291 1514.050049 74.024323 3945.959961 76.957802 1127.640015 81.092018 1158.949951 86.097 3445.02002 90.055573 6390.740234 91.058853 1932.170044 92.546944 1645.890015 93.353127 1283.48999 105.000793 1549.390015 106.050056 1828.910034 116.071007 460512.75 118.086433 1976.719971 122.027153 14113.30957 129.138916 1617.859985 130.065247 1630.400024 151.983871 9751.610352 172.060165 1617.910034 186.093491 2032.72998 273.004944 1928.890015 279.241058 1570.660034 280.645691 1343.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016272522 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_211.mzML:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272522 SCANS=921 52.75296 1132.959961 54.5214 1371.869995 65.185143 1180.369995 70.981651 1314.02002 76.13324 1299.699951 86.145271 1456.560059 91.054832 6897.169922 93.070518 15427.110352 103.054863 10560.639648 121.065071 260115.0 146.059998 4809.189941 149.096161 12346.129883 164.070572 120703.820312 165.054276 6373.25 173.555176 1706.449951 192.102249 11299.419922 193.086151 33562.398438 198.184998 1644.040039 208.060471 18649.970703 210.732681 1417.900024 236.09166 188937.28125 282.132568 2625.669922 302.675476 1699.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016272524 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_211.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272524 SCANS=922 52.61879 1181.26001 55.49585 1375.099976 56.04771 3048.610107 56.05043 56056.160156 61.011539 35030.070312 66.003181 1615.869995 72.625717 1591.400024 74.024483 9040.580078 74.060837 6771.049805 84.045113 3775.120117 84.081284 2724.100098 85.028908 2580.530029 86.09713 2628.429932 87.026947 14557.019531 88.86573 1583.52002 94.039597 1431.130005 95.061432 1494.390015 102.055496 54617.011719 102.062187 3041.139893 104.053337 283421.3125 105.037727 2085.070068 108.308167 1427.849976 112.11248 2262.310059 129.138596 2577.27002 132.101639 2233.580078 133.031937 331483.3125 138.102859 5442.009766 140.034637 4801.600098 150.058441 697085.3125 152.069855 1630.030029 152.1017 5543.939941 158.044418 7937.339844 165.118347 1824.839966 168.059418 12753.230469 186.070145 9172.19043 238.037766 2183.379883 256.051544 2398.419922 275.989746 1796.900024 307.088135 2544.120117 307.146057 2014.599976 307.269196 1924.73999 309.370117 1670.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016272527 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_211.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272527 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272527 SCANS=923 65.612793 1323.560059 66.302963 1183.160034 69.070747 10755.950195 79.072533 1308.579956 84.045143 3936.5 86.097092 348800.375 87.089081 1365.119995 99.689133 1382.77002 112.039787 4573.649902 121.06517 1419.75 132.102036 358847.71875 140.034576 10205.519531 158.044754 26926.970703 177.97821 1472.51001 218.093719 2713.110107 293.096802 1671.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016272529 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_220.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272529 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272529 SCANS=924 50.094341 1143.569946 59.647949 1391.660034 62.467609 1164.01001 74.060837 1859.420044 84.081444 5829.330078 87.20636 1652.380005 91.05481 49962.921875 92.667587 1512.47998 95.049683 24680.630859 103.054764 2528.199951 107.049683 2994.560059 109.065033 1896.380005 116.966507 9080.330078 118.065163 3170.830078 119.049408 122822.742188 121.064957 6973.399902 123.044273 183319.140625 136.075729 528623.9375 137.059433 1680.319946 137.988327 3543.949951 139.982071 5749.080078 141.997787 3869.689941 144.065643 4615.930176 147.044052 84038.84375 153.997849 2609.209961 165.054642 423629.65625 169.993774 1701.680054 170.807816 1501.599976 171.011581 1887.910034 172.00827 133217.3125 173.987381 2453.409912 181.991943 1938.380005 182.081161 293897.375 186.024445 2453.76001 186.995636 3878.090088 200.003265 120348.671875 223.019897 3068.429932 227.050705 1991.969971 237.123337 15377.929688 255.045319 4836.919922 255.131714 6156.569824 END IONS BEGIN IONS TITLE=CCMSLIB00016272531 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272531 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272531 SCANS=925 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272533 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272533 SCANS=926 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272535 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)17-9-12(18)16-8-5-4-7-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=PUZGDSUUQOGHHM-DTIOYNMSSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272535 SCANS=927 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272538 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_220.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272538 SCANS=928 54.819118 1224.25 59.942039 1064.109985 60.207809 1076.839966 70.065933 73098.703125 74.02446 1820.329956 75.077103 1267.839966 82.629601 1154.040039 82.882462 1260.469971 90.055573 4068.379883 91.058456 1651.069946 92.547653 1709.619995 112.112808 1508.01001 116.070961 321374.75 122.027184 3953.76001 151.983429 1961.75 232.02594 1888.069946 240.942459 1536.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016272540 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272540 SCANS=929 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272542 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272542 SCANS=930 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272544 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_220.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272544 SCANS=931 50.325211 1097.920044 54.30534 1170.030029 56.66124 1264.949951 58.648708 1179.449951 58.894409 1200.910034 62.143021 1202.619995 64.2985 1287.680054 69.070747 8599.799805 69.53904 1123.47998 84.044937 3673.560059 86.097061 275735.34375 101.73185 1562.099976 105.874268 1222.26001 112.040123 2403.51001 132.102005 303845.6875 140.034042 9931.69043 158.044769 20179.460938 187.06366 1658.719971 254.360229 1742.579956 289.168915 1837.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016272546 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272546 SCANS=932 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272548 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_220.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272548 SCANS=933 54.819118 1224.25 59.942039 1064.109985 60.207809 1076.839966 70.065933 73098.703125 74.02446 1820.329956 75.077103 1267.839966 82.629601 1154.040039 82.882462 1260.469971 90.055573 4068.379883 91.058456 1651.069946 92.547653 1709.619995 112.112808 1508.01001 116.070961 321374.75 122.027184 3953.76001 151.983429 1961.75 232.02594 1888.069946 240.942459 1536.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016272550 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272550 SCANS=934 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272552 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272552 SCANS=935 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272554 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_220.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272554 SCANS=936 64.122223 1176.660034 65.127213 1119.910034 69.070686 6948.890137 71.050034 15265.990234 79.067673 1292.079956 82.06575 3445.639893 84.081413 2386.340088 86.096817 2651.379883 90.05584 6721.629883 90.863319 1307.900024 90.977158 2665.929932 91.058456 2015.920044 98.060608 10892.419922 99.044563 126074.070312 102.055267 2740.560059 107.918373 1405.219971 110.060387 21011.75 111.938148 1461.089966 112.076073 19143.609375 129.102371 61296.511719 153.904739 1300.969971 158.117508 3362.100098 166.122818 7710.100098 175.144272 10417.05957 181.133499 15694.25 209.128372 220482.703125 227.138824 78105.078125 255.170395 15189.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016272555 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_220.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272555 SCANS=937 60.42347 1317.530029 61.75597 1259.540039 63.14069 1250.790039 92.030586 1510.209961 95.061073 8048.709961 96.064178 1929.040039 98.060837 1837.300049 99.044708 5635.990234 112.087517 8880.410156 113.090569 2843.570068 116.070999 4233.069824 134.060303 1724.98999 135.988846 1453.140015 144.04454 25723.529297 151.096603 2062.330078 162.055161 2533.77002 188.03421 118383.90625 216.06546 90925.90625 234.075699 20392.589844 258.113403 4727.850098 268.320587 1671.680054 349.245758 46020.921875 349.306976 9278.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016272557 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_220.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272557 SCANS=938 64.122223 1176.660034 65.127213 1119.910034 69.070686 6948.890137 71.050034 15265.990234 79.067673 1292.079956 82.06575 3445.639893 84.081413 2386.340088 86.096817 2651.379883 90.05584 6721.629883 90.863319 1307.900024 90.977158 2665.929932 91.058456 2015.920044 98.060608 10892.419922 99.044563 126074.070312 102.055267 2740.560059 107.918373 1405.219971 110.060387 21011.75 111.938148 1461.089966 112.076073 19143.609375 129.102371 61296.511719 153.904739 1300.969971 158.117508 3362.100098 166.122818 7710.100098 175.144272 10417.05957 181.133499 15694.25 209.128372 220482.703125 227.138824 78105.078125 255.170395 15189.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016272558 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-10-13(19)16-9-6-5-7-11(15)14(20)21/h11H,2-10,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t11-/m0/s1 INCHIAUX=JMWPJJANXOWDEL-NSHDSACASA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272558 SCANS=939 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272559 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-9-6-5-7-11(15)14(21)17-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m0/s1 INCHIAUX=MCXVFSKTAOLDCB-NSHDSACASA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272559 SCANS=940 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272561 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_220.mzML:scan:3029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272561 SCANS=941 55.055168 8280.160156 56.39119 1440.949951 57.070801 24381.089844 70.06601 23599.419922 71.069351 4484.879883 74.240211 1462.050049 83.086182 7855.080078 88.112831 2195.939941 93.042862 1517.560059 98.98468 10145.400391 101.096603 21800.169922 104.210274 1579.660034 116.070976 54052.820312 117.074272 17165.390625 119.609978 1764.73999 125.000572 4775.950195 127.484802 1565.810059 142.12262 2310.070068 143.010773 10140.179688 144.080948 27872.390625 144.091171 2552.929932 149.13298 1965.949951 161.107529 2343.870117 199.073029 65841.671875 243.099335 2748.429932 296.29657 2494.909912 299.161743 15148.509766 381.319519 20869.449219 399.233063 36642.609375 399.430328 19294.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016272564 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_220.mzML:scan:3029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272564 SCANS=942 55.055168 8280.160156 56.39119 1440.949951 57.070801 24381.089844 70.06601 23599.419922 71.069351 4484.879883 74.240211 1462.050049 83.086182 7855.080078 88.112831 2195.939941 93.042862 1517.560059 98.98468 10145.400391 101.096603 21800.169922 104.210274 1579.660034 116.070976 54052.820312 117.074272 17165.390625 119.609978 1764.73999 125.000572 4775.950195 127.484802 1565.810059 142.12262 2310.070068 143.010773 10140.179688 144.080948 27872.390625 144.091171 2552.929932 149.13298 1965.949951 161.107529 2343.870117 199.073029 65841.671875 243.099335 2748.429932 296.29657 2494.909912 299.161743 15148.509766 381.319519 20869.449219 399.233063 36642.609375 399.430328 19294.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016272566 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_220.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272566 SCANS=943 51.977982 1867.660034 60.99757 1563.569946 61.68869 1387.609985 66.129669 1545.359985 74.146957 1427.900024 75.347633 1546.880005 75.898537 1558.969971 77.039413 3877.129883 79.055099 5808.700195 91.054893 9429.219727 93.070419 13215.120117 95.049812 4388.529785 103.054718 76104.132812 107.04953 22737.890625 118.066269 1825.380005 120.081078 1773259.25 122.770569 2071.419922 131.049316 48884.5 149.059891 49005.339844 166.086288 952914.75 167.070526 2157.929932 196.852936 1966.920044 232.388596 2174.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016272568 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_220.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272568 SCANS=944 55.252701 1558.609985 61.64143 1263.52002 65.026299 1170.540039 87.884872 1308.23999 97.791801 1480.189941 103.635887 1567.099976 120.081169 1745.27002 160.075745 4660.930176 188.068253 100345.8125 197.751068 1857.709961 203.352127 1333.380005 220.29837 1494.280029 239.364304 1506.180054 241.192474 1524.829956 271.726318 1597.589966 279.091309 1388.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016272570 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)27-22(2)25(30)28-21-18-19-23(28)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,29)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=UUWLNTINIIODEW-NXDWNWMYSA-N PUBMED=AP_220.mzML:scan:3182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272570 SCANS=945 58.415161 1413.089966 60.947731 1641.699951 63.057991 1506.319946 71.488609 1497.27002 73.397919 1642.849976 91.284592 1588.670044 106.620064 1516.170044 121.064987 6394.27002 137.248993 1901.51001 151.594696 1803.180054 152.687546 1668.48999 283.263702 14142.080078 284.266663 39583.359375 380.38974 2527.169922 382.685333 1736.079956 410.434204 4979.680176 412.358521 1701.319946 434.327789 3844.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016272573 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_220.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272573 SCANS=946 54.819118 1224.25 59.942039 1064.109985 60.207809 1076.839966 70.065933 73098.703125 74.02446 1820.329956 75.077103 1267.839966 82.629601 1154.040039 82.882462 1260.469971 90.055573 4068.379883 91.058456 1651.069946 92.547653 1709.619995 112.112808 1508.01001 116.070961 321374.75 122.027184 3953.76001 151.983429 1961.75 232.02594 1888.069946 240.942459 1536.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016272575 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272575 SCANS=947 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272577 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-11(9-22)13(19)17-10(14(20)21)6-4-5-8-15/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=PSMVQJGKSKIFFF-HFCJNZDQSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272577 SCANS=948 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016272579 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_220.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272579 SCANS=949 64.122223 1176.660034 65.127213 1119.910034 69.070686 6948.890137 71.050034 15265.990234 79.067673 1292.079956 82.06575 3445.639893 84.081413 2386.340088 86.096817 2651.379883 90.05584 6721.629883 90.863319 1307.900024 90.977158 2665.929932 91.058456 2015.920044 98.060608 10892.419922 99.044563 126074.070312 102.055267 2740.560059 107.918373 1405.219971 110.060387 21011.75 111.938148 1461.089966 112.076073 19143.609375 129.102371 61296.511719 153.904739 1300.969971 158.117508 3362.100098 166.122818 7710.100098 175.144272 10417.05957 181.133499 15694.25 209.128372 220482.703125 227.138824 78105.078125 255.170395 15189.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016272581 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272581 SCANS=950 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272584 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272584 SCANS=951 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272586 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272586 SCANS=952 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272589 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272589 SCANS=953 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272591 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272591 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272591 SCANS=954 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272593 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272593 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272593 SCANS=955 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272595 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_220.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272595 SCANS=956 50.094341 1143.569946 59.647949 1391.660034 62.467609 1164.01001 74.060837 1859.420044 84.081444 5829.330078 87.20636 1652.380005 91.05481 49962.921875 92.667587 1512.47998 95.049683 24680.630859 103.054764 2528.199951 107.049683 2994.560059 109.065033 1896.380005 116.966507 9080.330078 118.065163 3170.830078 119.049408 122822.742188 121.064957 6973.399902 123.044273 183319.140625 136.075729 528623.9375 137.059433 1680.319946 137.988327 3543.949951 139.982071 5749.080078 141.997787 3869.689941 144.065643 4615.930176 147.044052 84038.84375 153.997849 2609.209961 165.054642 423629.65625 169.993774 1701.680054 170.807816 1501.599976 171.011581 1887.910034 172.00827 133217.3125 173.987381 2453.409912 181.991943 1938.380005 182.081161 293897.375 186.024445 2453.76001 186.995636 3878.090088 200.003265 120348.671875 223.019897 3068.429932 227.050705 1991.969971 237.123337 15377.929688 255.045319 4836.919922 255.131714 6156.569824 END IONS BEGIN IONS TITLE=CCMSLIB00016272597 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_220.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272597 SCANS=957 52.861179 1228.089966 56.05043 36674.660156 61.011532 20602.869141 63.222229 1463.819946 72.081367 2549.540039 74.024422 4001.850098 74.060753 4344.799805 75.655472 1330.310059 84.044792 2387.429932 84.081551 1903.790039 85.029167 1444.550049 86.097153 3402.550049 87.026878 9440.929688 100.242027 1301.780029 102.049103 2199.070068 102.055496 33177.460938 103.121811 1256.97998 104.053322 184707.6875 105.037376 2092.530029 111.704109 1409.47998 112.113007 2622.399902 127.570923 1538.369995 133.031906 212465.140625 140.034485 2531.870117 150.058411 429188.46875 152.101486 23492.880859 158.045242 3569.149902 168.058746 2124.0 186.069534 2023.060059 318.093323 1712.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016272600 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)17-11(9-22)13(19)16-8-5-4-6-10(15)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=LNAJJYRNLWIHLH-HFCJNZDQSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272600 SCANS=958 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016272602 PEPMASS=486.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-isoleucine_L-tryptophan (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H43N3O4/c1-4-6-7-8-9-10-11-12-17-25(32)31-26(20(3)5-2)27(33)30-24(28(34)35)18-21-19-29-23-16-14-13-15-22(21)23/h13-16,19-20,24,26,29H,4-12,17-18H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t20-,24-,26-/m0/s1 INCHIAUX=KNJOLPPUEIDTCI-RJWMVNQGSA-N PUBMED=AP_220.mzML:scan:3017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272602 SCANS=959 53.34288 1461.73999 72.081429 3262.879883 73.554909 1664.900024 77.365517 1832.069946 81.070557 4405.120117 89.089363 1525.890015 90.729668 1556.73999 95.08593 5070.209961 98.060623 11423.240234 98.624527 1786.52002 109.101959 2335.699951 110.732857 1771.48999 114.498894 2404.780029 115.087013 22051.539062 116.907173 1859.780029 144.080933 4279.200195 145.084793 2266.810059 146.060226 2357.419922 159.091858 2704.949951 167.33876 1875.349976 170.117661 2070.189941 188.071548 9023.75 189.074829 3433.73999 204.436523 1741.040039 205.097336 3912.199951 245.224396 2027.199951 245.883621 1843.829956 263.2341 2127.070068 351.337189 2265.370117 359.307129 3227.629883 372.226471 9377.599609 377.315857 48932.730469 414.309296 16470.240234 477.404297 2330.919922 486.3302 322915.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016272604 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272604 SCANS=960 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272606 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_220.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272606 SCANS=961 66.119949 1595.699951 86.09697 17332.289062 91.055107 7131.0 95.049561 3353.879883 119.049339 15631.889648 123.044296 23817.089844 127.2164 1593.689941 129.137878 1661.140015 132.101974 18072.009766 136.07576 81829.59375 144.013641 8616.860352 144.997742 2536.679932 145.607635 1448.130005 147.044052 12474.839844 165.054626 75591.359375 166.028351 1386.209961 182.081116 72855.617188 212.075821 2379.810059 214.090302 1882.119995 240.2323 2599.709961 268.26413 2911.629883 313.322174 3257.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016272608 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_220.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272608 SCANS=962 51.977982 1867.660034 60.99757 1563.569946 61.68869 1387.609985 66.129669 1545.359985 74.146957 1427.900024 75.347633 1546.880005 75.898537 1558.969971 77.039413 3877.129883 79.055099 5808.700195 91.054893 9429.219727 93.070419 13215.120117 95.049812 4388.529785 103.054718 76104.132812 107.04953 22737.890625 118.066269 1825.380005 120.081078 1773259.25 122.770569 2071.419922 131.049316 48884.5 149.059891 49005.339844 166.086288 952914.75 167.070526 2157.929932 196.852936 1966.920044 232.388596 2174.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016272611 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_220.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272611 SCANS=963 55.252701 1558.609985 61.64143 1263.52002 65.026299 1170.540039 87.884872 1308.23999 97.791801 1480.189941 103.635887 1567.099976 120.081169 1745.27002 160.075745 4660.930176 188.068253 100345.8125 197.751068 1857.709961 203.352127 1333.380005 220.29837 1494.280029 239.364304 1506.180054 241.192474 1524.829956 271.726318 1597.589966 279.091309 1388.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016272613 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_220.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272613 SCANS=964 64.122223 1176.660034 65.127213 1119.910034 69.070686 6948.890137 71.050034 15265.990234 79.067673 1292.079956 82.06575 3445.639893 84.081413 2386.340088 86.096817 2651.379883 90.05584 6721.629883 90.863319 1307.900024 90.977158 2665.929932 91.058456 2015.920044 98.060608 10892.419922 99.044563 126074.070312 102.055267 2740.560059 107.918373 1405.219971 110.060387 21011.75 111.938148 1461.089966 112.076073 19143.609375 129.102371 61296.511719 153.904739 1300.969971 158.117508 3362.100098 166.122818 7710.100098 175.144272 10417.05957 181.133499 15694.25 209.128372 220482.703125 227.138824 78105.078125 255.170395 15189.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016272615 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-9-13(19)17-11(14(20)21)6-4-5-7-15/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=QGWPBINYJBBEGP-DTIOYNMSSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272615 SCANS=965 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272617 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_220.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272617 SCANS=966 55.317902 1207.73999 57.102482 1028.780029 57.911968 1160.01001 66.942673 1221.209961 67.699944 1417.060059 68.95755 1169.560059 70.065971 90089.046875 80.624947 1247.849976 86.060799 3017.050049 89.254539 1182.890015 90.055603 6197.939941 96.044907 4282.379883 98.097061 16733.460938 111.512108 1206.02002 113.071373 68605.289062 114.04734 2743.870117 114.055367 48014.378906 115.087189 2314.77002 138.266998 1241.900024 139.050308 14958.599609 141.066025 7976.609863 141.102417 3535.800049 142.086411 242314.859375 147.205521 1421.920044 155.81604 1440.890015 158.031723 1298.959961 159.076385 2647.969971 166.053055 4379.819824 184.097061 10197.849609 185.092209 16290.990234 187.107849 8791.730469 189.291 1271.530029 202.08226 2956.01001 208.966095 1330.880005 213.087189 5257.870117 231.097473 25038.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016272620 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-11(6-4-5-7-15)14(21)16-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=QHCZFHCOWUKHGU-DTIOYNMSSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272620 SCANS=967 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272622 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-11(9-22)13(19)17-10(14(20)21)6-4-5-8-15/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=JWNFCSZWUPJWFR-QWRGUYRKSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272622 SCANS=968 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016272624 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272624 SCANS=969 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272626 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272626 SCANS=970 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272629 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_220.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272629 SCANS=971 55.317902 1207.73999 57.102482 1028.780029 57.911968 1160.01001 66.942673 1221.209961 67.699944 1417.060059 68.95755 1169.560059 70.065971 90089.046875 80.624947 1247.849976 86.060799 3017.050049 89.254539 1182.890015 90.055603 6197.939941 96.044907 4282.379883 98.097061 16733.460938 111.512108 1206.02002 113.071373 68605.289062 114.04734 2743.870117 114.055367 48014.378906 115.087189 2314.77002 138.266998 1241.900024 139.050308 14958.599609 141.066025 7976.609863 141.102417 3535.800049 142.086411 242314.859375 147.205521 1421.920044 155.81604 1440.890015 158.031723 1298.959961 159.076385 2647.969971 166.053055 4379.819824 184.097061 10197.849609 185.092209 16290.990234 187.107849 8791.730469 189.291 1271.530029 202.08226 2956.01001 208.966095 1330.880005 213.087189 5257.870117 231.097473 25038.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016272631 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272631 SCANS=972 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272633 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272633 SCANS=973 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272635 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272635 SCANS=974 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272638 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272638 SCANS=975 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272640 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_220.mzML:scan:3029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272640 SCANS=976 55.055168 8280.160156 56.39119 1440.949951 57.070801 24381.089844 70.06601 23599.419922 71.069351 4484.879883 74.240211 1462.050049 83.086182 7855.080078 88.112831 2195.939941 93.042862 1517.560059 98.98468 10145.400391 101.096603 21800.169922 104.210274 1579.660034 116.070976 54052.820312 117.074272 17165.390625 119.609978 1764.73999 125.000572 4775.950195 127.484802 1565.810059 142.12262 2310.070068 143.010773 10140.179688 144.080948 27872.390625 144.091171 2552.929932 149.13298 1965.949951 161.107529 2343.870117 199.073029 65841.671875 243.099335 2748.429932 296.29657 2494.909912 299.161743 15148.509766 381.319519 20869.449219 399.233063 36642.609375 399.430328 19294.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016272642 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_220.mzML:scan:2702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272642 SCANS=977 54.659279 1130.5 57.24152 1144.829956 66.455093 1374.280029 71.086349 19578.779297 74.461487 1235.949951 77.203552 1443.170044 82.686729 1305.930054 88.235184 1236.800049 91.054817 5755.779785 93.070396 14044.620117 93.349228 1430.819946 95.049927 2010.069946 99.080963 5707.209961 100.868294 1253.420044 103.054863 7811.919922 121.065018 178671.84375 123.661011 1487.280029 124.965439 1592.339966 138.091293 16050.509766 149.096069 6821.370117 182.081741 1997.609985 185.660522 1803.209961 193.085968 38563.660156 210.112427 48342.210938 210.132767 2541.600098 236.164429 9668.25 264.195862 20059.210938 280.154297 21379.789062 308.185394 176997.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016272644 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272644 SCANS=978 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272645 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272645 SCANS=979 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272646 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272646 SCANS=980 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272647 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272647 SCANS=981 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272648 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_220.mzML:scan:3029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272648 SCANS=982 55.055168 8280.160156 56.39119 1440.949951 57.070801 24381.089844 70.06601 23599.419922 71.069351 4484.879883 74.240211 1462.050049 83.086182 7855.080078 88.112831 2195.939941 93.042862 1517.560059 98.98468 10145.400391 101.096603 21800.169922 104.210274 1579.660034 116.070976 54052.820312 117.074272 17165.390625 119.609978 1764.73999 125.000572 4775.950195 127.484802 1565.810059 142.12262 2310.070068 143.010773 10140.179688 144.080948 27872.390625 144.091171 2552.929932 149.13298 1965.949951 161.107529 2343.870117 199.073029 65841.671875 243.099335 2748.429932 296.29657 2494.909912 299.161743 15148.509766 381.319519 20869.449219 399.233063 36642.609375 399.430328 19294.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016272649 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_220.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272649 SCANS=983 66.119949 1595.699951 86.09697 17332.289062 91.055107 7131.0 95.049561 3353.879883 119.049339 15631.889648 123.044296 23817.089844 127.2164 1593.689941 129.137878 1661.140015 132.101974 18072.009766 136.07576 81829.59375 144.013641 8616.860352 144.997742 2536.679932 145.607635 1448.130005 147.044052 12474.839844 165.054626 75591.359375 166.028351 1386.209961 182.081116 72855.617188 212.075821 2379.810059 214.090302 1882.119995 240.2323 2599.709961 268.26413 2911.629883 313.322174 3257.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016272650 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_220.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272650 SCANS=984 56.645649 1370.47998 62.554798 1329.859985 65.039513 1523.579956 74.097168 1611.630005 84.081497 9208.530273 86.096962 8986.44043 91.054817 27567.769531 91.060081 2563.030029 92.552711 2522.560059 95.049583 10743.070312 103.05439 2457.5 107.049583 2980.02002 112.112129 2893.350098 119.049423 74934.171875 120.83268 1708.290039 121.06498 5502.77002 123.044258 106840.023438 130.085754 3381.679932 136.075714 345815.71875 137.059143 2478.340088 139.869415 2071.830078 147.044067 53653.660156 147.055771 3061.27002 158.02594 2069.290039 160.075256 2082.97998 165.054611 324962.53125 172.076172 3678.790039 182.081177 314197.96875 186.02182 2978.560059 188.037674 2969.699951 189.102692 2563.389893 194.210236 1883.900024 200.070618 2125.27002 204.032288 3747.76001 219.298904 1884.25 232.025482 1702.060059 247.044891 2841.790039 271.109314 2856.540039 289.120728 6208.779785 317.114838 19010.710938 317.149139 2175.370117 322.318237 1956.790039 346.176178 4065.030029 363.202393 4184.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272653 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_220.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272653 SCANS=985 55.317902 1207.73999 57.102482 1028.780029 57.911968 1160.01001 66.942673 1221.209961 67.699944 1417.060059 68.95755 1169.560059 70.065971 90089.046875 80.624947 1247.849976 86.060799 3017.050049 89.254539 1182.890015 90.055603 6197.939941 96.044907 4282.379883 98.097061 16733.460938 111.512108 1206.02002 113.071373 68605.289062 114.04734 2743.870117 114.055367 48014.378906 115.087189 2314.77002 138.266998 1241.900024 139.050308 14958.599609 141.066025 7976.609863 141.102417 3535.800049 142.086411 242314.859375 147.205521 1421.920044 155.81604 1440.890015 158.031723 1298.959961 159.076385 2647.969971 166.053055 4379.819824 184.097061 10197.849609 185.092209 16290.990234 187.107849 8791.730469 189.291 1271.530029 202.08226 2956.01001 208.966095 1330.880005 213.087189 5257.870117 231.097473 25038.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016272655 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-10(6-4-5-8-15)13(19)17-11(9-22)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BINZDTFSCANATO-QWRGUYRKSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272655 SCANS=986 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016272657 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272657 SCANS=987 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272659 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_220.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272659 SCANS=988 56.645649 1370.47998 62.554798 1329.859985 65.039513 1523.579956 74.097168 1611.630005 84.081497 9208.530273 86.096962 8986.44043 91.054817 27567.769531 91.060081 2563.030029 92.552711 2522.560059 95.049583 10743.070312 103.05439 2457.5 107.049583 2980.02002 112.112129 2893.350098 119.049423 74934.171875 120.83268 1708.290039 121.06498 5502.77002 123.044258 106840.023438 130.085754 3381.679932 136.075714 345815.71875 137.059143 2478.340088 139.869415 2071.830078 147.044067 53653.660156 147.055771 3061.27002 158.02594 2069.290039 160.075256 2082.97998 165.054611 324962.53125 172.076172 3678.790039 182.081177 314197.96875 186.02182 2978.560059 188.037674 2969.699951 189.102692 2563.389893 194.210236 1883.900024 200.070618 2125.27002 204.032288 3747.76001 219.298904 1884.25 232.025482 1702.060059 247.044891 2841.790039 271.109314 2856.540039 289.120728 6208.779785 317.114838 19010.710938 317.149139 2175.370117 322.318237 1956.790039 346.176178 4065.030029 363.202393 4184.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272661 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_220.mzML:scan:2707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272661 SCANS=989 51.183208 1235.22998 56.485889 1241.030029 60.459389 1188.140015 66.504578 1374.449951 71.086273 11958.980469 80.680069 1905.069946 80.948647 2664.429932 90.977257 3607.97998 93.070259 4506.200195 99.080963 2044.819946 103.054581 3987.149902 121.065018 100727.617188 138.091446 8718.030273 149.096375 4663.02002 153.249802 1662.22998 182.081726 2005.810059 188.034882 2119.840088 193.086029 25662.080078 210.112305 31491.359375 216.065857 1566.910034 236.164413 6211.75 264.195557 14401.410156 280.154175 12139.679688 308.185394 138026.65625 353.228271 7457.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016272664 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_220.mzML:scan:2830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272664 SCANS=990 57.55825 1183.76001 71.086143 4900.189941 79.559372 1414.170044 80.948433 6067.069824 90.977127 4300.379883 91.054871 4332.410156 93.070374 6705.72998 95.049751 2037.079956 95.811447 1354.47998 99.080818 3478.469971 103.054573 4363.560059 121.065063 148704.46875 132.77005 1625.900024 138.091446 17285.179688 149.09639 7204.879883 182.080978 3277.310059 188.033905 2509.850098 193.086182 35020.179688 210.112503 40456.160156 236.164001 9918.339844 238.086792 1725.73999 264.19574 16890.029297 266.081421 1707.069946 280.154327 16238.599609 287.857422 1516.119995 292.967926 1944.800049 308.185425 153639.125 336.253418 1415.01001 353.230103 16864.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016272666 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_220.mzML:scan:2227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272666 SCANS=991 53.039539 2210.98999 56.826149 1552.680054 58.012821 1430.119995 73.443443 2261.969971 77.039383 4506.290039 79.054787 2644.110107 91.054832 46450.53125 91.177307 1900.939941 93.070419 118925.03125 95.049667 20189.509766 103.054672 78732.953125 105.045212 6028.779785 105.070068 3610.090088 107.049431 2727.120117 118.065308 2712.810059 119.049408 8075.600098 121.065048 1808528.5 133.233307 2102.409912 135.044159 7812.149902 136.076447 2896.219971 146.060043 31644.470703 147.044052 7501.910156 149.096146 87373.75 154.277908 2405.649902 163.063034 3443.100098 164.070526 767915.4375 165.054672 39841.46875 174.091858 2148.629883 192.101868 65865.851562 193.085938 205228.5625 198.18399 2269.679932 208.060394 128936.21875 226.072128 6104.609863 236.091629 1208902.875 238.143906 2704.939941 254.101379 10377.540039 282.133301 23611.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016272668 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_220.mzML:scan:3029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272668 SCANS=992 55.055168 8280.160156 56.39119 1440.949951 57.070801 24381.089844 70.06601 23599.419922 71.069351 4484.879883 74.240211 1462.050049 83.086182 7855.080078 88.112831 2195.939941 93.042862 1517.560059 98.98468 10145.400391 101.096603 21800.169922 104.210274 1579.660034 116.070976 54052.820312 117.074272 17165.390625 119.609978 1764.73999 125.000572 4775.950195 127.484802 1565.810059 142.12262 2310.070068 143.010773 10140.179688 144.080948 27872.390625 144.091171 2552.929932 149.13298 1965.949951 161.107529 2343.870117 199.073029 65841.671875 243.099335 2748.429932 296.29657 2494.909912 299.161743 15148.509766 381.319519 20869.449219 399.233063 36642.609375 399.430328 19294.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016272670 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_220.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272670 SCANS=993 64.122223 1176.660034 65.127213 1119.910034 69.070686 6948.890137 71.050034 15265.990234 79.067673 1292.079956 82.06575 3445.639893 84.081413 2386.340088 86.096817 2651.379883 90.05584 6721.629883 90.863319 1307.900024 90.977158 2665.929932 91.058456 2015.920044 98.060608 10892.419922 99.044563 126074.070312 102.055267 2740.560059 107.918373 1405.219971 110.060387 21011.75 111.938148 1461.089966 112.076073 19143.609375 129.102371 61296.511719 153.904739 1300.969971 158.117508 3362.100098 166.122818 7710.100098 175.144272 10417.05957 181.133499 15694.25 209.128372 220482.703125 227.138824 78105.078125 255.170395 15189.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016272672 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_220.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272672 SCANS=994 66.119949 1595.699951 86.09697 17332.289062 91.055107 7131.0 95.049561 3353.879883 119.049339 15631.889648 123.044296 23817.089844 127.2164 1593.689941 129.137878 1661.140015 132.101974 18072.009766 136.07576 81829.59375 144.013641 8616.860352 144.997742 2536.679932 145.607635 1448.130005 147.044052 12474.839844 165.054626 75591.359375 166.028351 1386.209961 182.081116 72855.617188 212.075821 2379.810059 214.090302 1882.119995 240.2323 2599.709961 268.26413 2911.629883 313.322174 3257.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016272675 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_220.mzML:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272675 SCANS=995 66.341743 1184.640015 68.649261 1406.569946 82.945702 1661.030029 87.044533 6197.120117 88.296638 1288.579956 106.065689 1819.76001 106.974937 1291.099976 109.754066 1224.329956 115.039284 4205.180176 115.075607 4228.919922 120.044411 10051.540039 120.801224 1264.569946 121.06485 3481.199951 130.065094 20225.050781 143.070251 29680.089844 144.044067 1560.97998 144.080704 12636.730469 148.075714 48746.890625 148.087692 2447.179932 154.065582 1918.709961 158.060135 31480.289062 162.091217 33628.011719 164.301147 1427.050049 172.075653 23303.640625 184.434387 1509.359985 190.086273 44228.199219 200.070557 28788.970703 210.260223 1347.97998 218.081161 73161.546875 234.960526 4490.52002 236.128357 3910.919922 236.164139 2754.449951 240.232254 1911.859985 246.11264 2054.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016272677 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272677 SCANS=996 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272679 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272679 SCANS=997 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272682 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272682 SCANS=998 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272684 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272684 SCANS=999 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272686 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_220.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272686 SCANS=1000 56.645649 1370.47998 62.554798 1329.859985 65.039513 1523.579956 74.097168 1611.630005 84.081497 9208.530273 86.096962 8986.44043 91.054817 27567.769531 91.060081 2563.030029 92.552711 2522.560059 95.049583 10743.070312 103.05439 2457.5 107.049583 2980.02002 112.112129 2893.350098 119.049423 74934.171875 120.83268 1708.290039 121.06498 5502.77002 123.044258 106840.023438 130.085754 3381.679932 136.075714 345815.71875 137.059143 2478.340088 139.869415 2071.830078 147.044067 53653.660156 147.055771 3061.27002 158.02594 2069.290039 160.075256 2082.97998 165.054611 324962.53125 172.076172 3678.790039 182.081177 314197.96875 186.02182 2978.560059 188.037674 2969.699951 189.102692 2563.389893 194.210236 1883.900024 200.070618 2125.27002 204.032288 3747.76001 219.298904 1884.25 232.025482 1702.060059 247.044891 2841.790039 271.109314 2856.540039 289.120728 6208.779785 317.114838 19010.710938 317.149139 2175.370117 322.318237 1956.790039 346.176178 4065.030029 363.202393 4184.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272688 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_220.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272688 SCANS=1001 64.122223 1176.660034 65.127213 1119.910034 69.070686 6948.890137 71.050034 15265.990234 79.067673 1292.079956 82.06575 3445.639893 84.081413 2386.340088 86.096817 2651.379883 90.05584 6721.629883 90.863319 1307.900024 90.977158 2665.929932 91.058456 2015.920044 98.060608 10892.419922 99.044563 126074.070312 102.055267 2740.560059 107.918373 1405.219971 110.060387 21011.75 111.938148 1461.089966 112.076073 19143.609375 129.102371 61296.511719 153.904739 1300.969971 158.117508 3362.100098 166.122818 7710.100098 175.144272 10417.05957 181.133499 15694.25 209.128372 220482.703125 227.138824 78105.078125 255.170395 15189.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016272690 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_220.mzML:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272690 SCANS=1002 53.276402 1271.160034 91.054787 4593.330078 91.867638 1647.22998 92.546997 1842.410034 93.07045 8312.019531 103.054947 7206.140137 112.076103 3140.790039 121.065071 97033.78125 149.09639 3102.23999 193.085403 6945.200195 193.939423 1765.369995 218.894943 1510.650024 232.133057 4432.819824 276.122955 1560.650024 304.154144 101660.453125 306.823303 1777.420044 317.245544 1928.670044 349.152313 3642.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016272693 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)16-9-12(18)17-11(14(20)21)7-4-5-8-15/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=YQNDFZWIVCPYIG-DTIOYNMSSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272693 SCANS=1003 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272695 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-8-5-4-6-10(15)13(19)17-11(9-22)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SMUMSFMBIDYADX-QWRGUYRKSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272695 SCANS=1004 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016272697 PEPMASS=486.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-tryptophan_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H43N3O4/c1-20(2)14-10-8-6-4-5-7-9-11-17-26(32)31-25(27(33)30-21(3)28(34)35)18-22-19-29-24-16-13-12-15-23(22)24/h12-13,15-16,19-21,25,29H,4-11,14,17-18H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t21-,25-/m0/s1 INCHIAUX=VIEGBKXVVVFHEW-OFVILXPXSA-N PUBMED=AP_220.mzML:scan:3017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272697 SCANS=1005 53.34288 1461.73999 72.081429 3262.879883 73.554909 1664.900024 77.365517 1832.069946 81.070557 4405.120117 89.089363 1525.890015 90.729668 1556.73999 95.08593 5070.209961 98.060623 11423.240234 98.624527 1786.52002 109.101959 2335.699951 110.732857 1771.48999 114.498894 2404.780029 115.087013 22051.539062 116.907173 1859.780029 144.080933 4279.200195 145.084793 2266.810059 146.060226 2357.419922 159.091858 2704.949951 167.33876 1875.349976 170.117661 2070.189941 188.071548 9023.75 189.074829 3433.73999 204.436523 1741.040039 205.097336 3912.199951 245.224396 2027.199951 245.883621 1843.829956 263.2341 2127.070068 351.337189 2265.370117 359.307129 3227.629883 372.226471 9377.599609 377.315857 48932.730469 414.309296 16470.240234 477.404297 2330.919922 486.3302 322915.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016272699 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272699 SCANS=1006 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272702 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_220.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272702 SCANS=1007 54.819118 1224.25 59.942039 1064.109985 60.207809 1076.839966 70.065933 73098.703125 74.02446 1820.329956 75.077103 1267.839966 82.629601 1154.040039 82.882462 1260.469971 90.055573 4068.379883 91.058456 1651.069946 92.547653 1709.619995 112.112808 1508.01001 116.070961 321374.75 122.027184 3953.76001 151.983429 1961.75 232.02594 1888.069946 240.942459 1536.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016272704 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-11(7-5-6-9-15)14(21)16-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1 INCHIAUX=SWIMRAZNMLGDTL-NSHDSACASA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272704 SCANS=1008 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272706 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_220.mzML:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272706 SCANS=1009 53.276402 1271.160034 91.054787 4593.330078 91.867638 1647.22998 92.546997 1842.410034 93.07045 8312.019531 103.054947 7206.140137 112.076103 3140.790039 121.065071 97033.78125 149.09639 3102.23999 193.085403 6945.200195 193.939423 1765.369995 218.894943 1510.650024 232.133057 4432.819824 276.122955 1560.650024 304.154144 101660.453125 306.823303 1777.420044 317.245544 1928.670044 349.152313 3642.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016272708 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_220.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272708 SCANS=1010 64.122223 1176.660034 65.127213 1119.910034 69.070686 6948.890137 71.050034 15265.990234 79.067673 1292.079956 82.06575 3445.639893 84.081413 2386.340088 86.096817 2651.379883 90.05584 6721.629883 90.863319 1307.900024 90.977158 2665.929932 91.058456 2015.920044 98.060608 10892.419922 99.044563 126074.070312 102.055267 2740.560059 107.918373 1405.219971 110.060387 21011.75 111.938148 1461.089966 112.076073 19143.609375 129.102371 61296.511719 153.904739 1300.969971 158.117508 3362.100098 166.122818 7710.100098 175.144272 10417.05957 181.133499 15694.25 209.128372 220482.703125 227.138824 78105.078125 255.170395 15189.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016272710 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_220.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272710 SCANS=1011 51.977982 1867.660034 60.99757 1563.569946 61.68869 1387.609985 66.129669 1545.359985 74.146957 1427.900024 75.347633 1546.880005 75.898537 1558.969971 77.039413 3877.129883 79.055099 5808.700195 91.054893 9429.219727 93.070419 13215.120117 95.049812 4388.529785 103.054718 76104.132812 107.04953 22737.890625 118.066269 1825.380005 120.081078 1773259.25 122.770569 2071.419922 131.049316 48884.5 149.059891 49005.339844 166.086288 952914.75 167.070526 2157.929932 196.852936 1966.920044 232.388596 2174.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016272713 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_220.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272713 SCANS=1012 55.252701 1558.609985 61.64143 1263.52002 65.026299 1170.540039 87.884872 1308.23999 97.791801 1480.189941 103.635887 1567.099976 120.081169 1745.27002 160.075745 4660.930176 188.068253 100345.8125 197.751068 1857.709961 203.352127 1333.380005 220.29837 1494.280029 239.364304 1506.180054 241.192474 1524.829956 271.726318 1597.589966 279.091309 1388.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016272715 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272715 SCANS=1013 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272717 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-HOTGVXAUSA-N PUBMED=AP_220.mzML:scan:2029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272717 SCANS=1014 56.175579 1340.140015 58.796692 1280.939941 62.302792 1529.969971 69.249184 1372.699951 85.598244 1611.98999 88.112709 16260.650391 113.194138 1719.76001 116.050049 2935.669922 116.076714 1494.390015 118.06514 2439.540039 134.060242 2742.02002 144.032959 1972.5 144.044449 41314.398438 144.080994 3769.969971 145.065216 1903.050049 160.075989 4427.060059 162.055115 5169.819824 162.091492 2563.199951 172.075607 13892.540039 187.087341 1549.459961 188.03421 116558.898438 189.101837 2543.51001 197.071899 2006.859985 200.071136 16190.730469 215.081406 28022.589844 216.065506 58405.070312 232.097168 5179.669922 243.07663 6429.029785 261.123291 2781.209961 287.175323 2931.959961 330.14386 14573.889648 330.181488 29821.789062 331.165314 3353.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016272719 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)36-30(28-37)32(39)35-27-24-23-25-29(34)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30+/m0/s1 INCHIAUX=YSTIVFNZQVPURF-XZWHSSHBSA-N PUBMED=AP_220.mzML:scan:3445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272719 SCANS=1015 73.487808 1733.98999 74.820198 1780.48999 98.060638 3326.060059 102.128036 10192.830078 102.715103 1812.390015 106.157066 2128.77002 113.071373 9616.200195 154.012024 2133.379883 155.118149 13947.650391 157.435989 1879.0 177.935318 1975.900024 198.123749 89759.601562 199.108231 3738.080078 201.969635 1991.780029 227.139893 5582.529785 244.164993 10481.490234 292.951233 2165.26001 352.357269 19863.160156 449.173889 1949.170044 492.417053 2651.689941 538.459351 9704.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016272721 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272721 SCANS=1016 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272723 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272723 SCANS=1017 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272726 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272726 SCANS=1018 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272728 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_220.mzML:scan:2879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272728 SCANS=1019 89.060173 4842.970215 92.547493 2883.280029 95.085899 2251.52002 98.984642 3345.290039 128.049728 2815.409912 133.086136 4649.459961 143.060516 3985.429932 144.044464 80208.53125 146.060165 5760.47998 162.054779 4148.419922 171.055679 4640.040039 174.055069 5796.430176 177.112946 1544.890015 187.05098 16763.890625 191.720367 1708.400024 199.050262 156444.65625 217.061234 4878.540039 240.232208 7654.390137 241.235443 28496.150391 255.113159 19763.390625 270.812225 1610.380005 272.138824 3049.030029 298.118591 38849.140625 316.130066 1994.47998 327.202423 1909.530029 344.263397 2432.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016272730 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_220.mzML:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272730 SCANS=1020 66.341743 1184.640015 68.649261 1406.569946 82.945702 1661.030029 87.044533 6197.120117 88.296638 1288.579956 106.065689 1819.76001 106.974937 1291.099976 109.754066 1224.329956 115.039284 4205.180176 115.075607 4228.919922 120.044411 10051.540039 120.801224 1264.569946 121.06485 3481.199951 130.065094 20225.050781 143.070251 29680.089844 144.044067 1560.97998 144.080704 12636.730469 148.075714 48746.890625 148.087692 2447.179932 154.065582 1918.709961 158.060135 31480.289062 162.091217 33628.011719 164.301147 1427.050049 172.075653 23303.640625 184.434387 1509.359985 190.086273 44228.199219 200.070557 28788.970703 210.260223 1347.97998 218.081161 73161.546875 234.960526 4490.52002 236.128357 3910.919922 236.164139 2754.449951 240.232254 1911.859985 246.11264 2054.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016272732 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)36-30(28-37)32(39)35-27-24-23-25-29(34)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=YSTIVFNZQVPURF-KYJUHHDHSA-N PUBMED=AP_220.mzML:scan:3445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272732 SCANS=1021 73.487808 1733.98999 74.820198 1780.48999 98.060638 3326.060059 102.128036 10192.830078 102.715103 1812.390015 106.157066 2128.77002 113.071373 9616.200195 154.012024 2133.379883 155.118149 13947.650391 157.435989 1879.0 177.935318 1975.900024 198.123749 89759.601562 199.108231 3738.080078 201.969635 1991.780029 227.139893 5582.529785 244.164993 10481.490234 292.951233 2165.26001 352.357269 19863.160156 449.173889 1949.170044 492.417053 2651.689941 538.459351 9704.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016272734 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272734 SCANS=1022 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272735 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272735 SCANS=1023 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272736 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272736 SCANS=1024 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272737 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272737 SCANS=1025 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272738 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272738 SCANS=1026 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272739 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272739 SCANS=1027 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272741 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_220.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272741 SCANS=1028 66.119949 1595.699951 86.09697 17332.289062 91.055107 7131.0 95.049561 3353.879883 119.049339 15631.889648 123.044296 23817.089844 127.2164 1593.689941 129.137878 1661.140015 132.101974 18072.009766 136.07576 81829.59375 144.013641 8616.860352 144.997742 2536.679932 145.607635 1448.130005 147.044052 12474.839844 165.054626 75591.359375 166.028351 1386.209961 182.081116 72855.617188 212.075821 2379.810059 214.090302 1882.119995 240.2323 2599.709961 268.26413 2911.629883 313.322174 3257.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016272744 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-27-24-23-25-29(34)32(39)36-30(28-37)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=LPVJTIPEQKSQOF-KYJUHHDHSA-N PUBMED=AP_220.mzML:scan:3445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272744 SCANS=1029 73.487808 1733.98999 74.820198 1780.48999 98.060638 3326.060059 102.128036 10192.830078 102.715103 1812.390015 106.157066 2128.77002 113.071373 9616.200195 154.012024 2133.379883 155.118149 13947.650391 157.435989 1879.0 177.935318 1975.900024 198.123749 89759.601562 199.108231 3738.080078 201.969635 1991.780029 227.139893 5582.529785 244.164993 10481.490234 292.951233 2165.26001 352.357269 19863.160156 449.173889 1949.170044 492.417053 2651.689941 538.459351 9704.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016272746 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_220.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272746 SCANS=1030 56.645649 1370.47998 62.554798 1329.859985 65.039513 1523.579956 74.097168 1611.630005 84.081497 9208.530273 86.096962 8986.44043 91.054817 27567.769531 91.060081 2563.030029 92.552711 2522.560059 95.049583 10743.070312 103.05439 2457.5 107.049583 2980.02002 112.112129 2893.350098 119.049423 74934.171875 120.83268 1708.290039 121.06498 5502.77002 123.044258 106840.023438 130.085754 3381.679932 136.075714 345815.71875 137.059143 2478.340088 139.869415 2071.830078 147.044067 53653.660156 147.055771 3061.27002 158.02594 2069.290039 160.075256 2082.97998 165.054611 324962.53125 172.076172 3678.790039 182.081177 314197.96875 186.02182 2978.560059 188.037674 2969.699951 189.102692 2563.389893 194.210236 1883.900024 200.070618 2125.27002 204.032288 3747.76001 219.298904 1884.25 232.025482 1702.060059 247.044891 2841.790039 271.109314 2856.540039 289.120728 6208.779785 317.114838 19010.710938 317.149139 2175.370117 322.318237 1956.790039 346.176178 4065.030029 363.202393 4184.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272748 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_220.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272748 SCANS=1031 50.325211 1097.920044 54.30534 1170.030029 56.66124 1264.949951 58.648708 1179.449951 58.894409 1200.910034 62.143021 1202.619995 64.2985 1287.680054 69.070747 8599.799805 69.53904 1123.47998 84.044937 3673.560059 86.097061 275735.34375 101.73185 1562.099976 105.874268 1222.26001 112.040123 2403.51001 132.102005 303845.6875 140.034042 9931.69043 158.044769 20179.460938 187.06366 1658.719971 254.360229 1742.579956 289.168915 1837.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016272750 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=KISDJTHYZGZXMG-HOTGVXAUSA-N PUBMED=AP_220.mzML:scan:2029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272750 SCANS=1032 56.175579 1340.140015 58.796692 1280.939941 62.302792 1529.969971 69.249184 1372.699951 85.598244 1611.98999 88.112709 16260.650391 113.194138 1719.76001 116.050049 2935.669922 116.076714 1494.390015 118.06514 2439.540039 134.060242 2742.02002 144.032959 1972.5 144.044449 41314.398438 144.080994 3769.969971 145.065216 1903.050049 160.075989 4427.060059 162.055115 5169.819824 162.091492 2563.199951 172.075607 13892.540039 187.087341 1549.459961 188.03421 116558.898438 189.101837 2543.51001 197.071899 2006.859985 200.071136 16190.730469 215.081406 28022.589844 216.065506 58405.070312 232.097168 5179.669922 243.07663 6429.029785 261.123291 2781.209961 287.175323 2931.959961 330.14386 14573.889648 330.181488 29821.789062 331.165314 3353.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016272752 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_220.mzML:scan:2048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272752 SCANS=1033 55.05513 1954.27002 63.101318 1383.599976 64.120758 1172.109985 70.144768 1296.76001 91.054832 6851.990234 93.070541 15510.629883 95.04966 2725.310059 95.659149 1372.01001 98.120773 1649.550049 100.076347 4989.990234 101.566406 1294.170044 103.054764 7927.189941 107.136749 1528.98999 112.39856 1387.969971 118.314438 1237.130005 121.065063 192857.828125 121.523529 1304.579956 138.091476 4448.339844 149.096466 7255.919922 164.070526 10949.570312 187.893387 1405.589966 193.085876 27167.060547 208.060471 1525.310059 210.112396 18493.119141 220.132996 16981.560547 236.092041 3067.23999 248.162979 8641.049805 264.124084 4895.009766 292.154144 165219.328125 303.543304 1356.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016272754 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-29(25-23-24-27-34)32(39)36-30(28-37)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=ZIBKDAKKIHOUQY-KYJUHHDHSA-N PUBMED=AP_220.mzML:scan:3445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272754 SCANS=1034 73.487808 1733.98999 74.820198 1780.48999 98.060638 3326.060059 102.128036 10192.830078 102.715103 1812.390015 106.157066 2128.77002 113.071373 9616.200195 154.012024 2133.379883 155.118149 13947.650391 157.435989 1879.0 177.935318 1975.900024 198.123749 89759.601562 199.108231 3738.080078 201.969635 1991.780029 227.139893 5582.529785 244.164993 10481.490234 292.951233 2165.26001 352.357269 19863.160156 449.173889 1949.170044 492.417053 2651.689941 538.459351 9704.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016272757 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_220.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272757 SCANS=1035 55.317902 1207.73999 57.102482 1028.780029 57.911968 1160.01001 66.942673 1221.209961 67.699944 1417.060059 68.95755 1169.560059 70.065971 90089.046875 80.624947 1247.849976 86.060799 3017.050049 89.254539 1182.890015 90.055603 6197.939941 96.044907 4282.379883 98.097061 16733.460938 111.512108 1206.02002 113.071373 68605.289062 114.04734 2743.870117 114.055367 48014.378906 115.087189 2314.77002 138.266998 1241.900024 139.050308 14958.599609 141.066025 7976.609863 141.102417 3535.800049 142.086411 242314.859375 147.205521 1421.920044 155.81604 1440.890015 158.031723 1298.959961 159.076385 2647.969971 166.053055 4379.819824 184.097061 10197.849609 185.092209 16290.990234 187.107849 8791.730469 189.291 1271.530029 202.08226 2956.01001 208.966095 1330.880005 213.087189 5257.870117 231.097473 25038.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016272759 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272759 SCANS=1036 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272761 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_220.mzML:scan:2707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272761 SCANS=1037 51.183208 1235.22998 56.485889 1241.030029 60.459389 1188.140015 66.504578 1374.449951 71.086273 11958.980469 80.680069 1905.069946 80.948647 2664.429932 90.977257 3607.97998 93.070259 4506.200195 99.080963 2044.819946 103.054581 3987.149902 121.065018 100727.617188 138.091446 8718.030273 149.096375 4663.02002 153.249802 1662.22998 182.081726 2005.810059 188.034882 2119.840088 193.086029 25662.080078 210.112305 31491.359375 216.065857 1566.910034 236.164413 6211.75 264.195557 14401.410156 280.154175 12139.679688 308.185394 138026.65625 353.228271 7457.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016272763 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_220.mzML:scan:2830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272763 SCANS=1038 57.55825 1183.76001 71.086143 4900.189941 79.559372 1414.170044 80.948433 6067.069824 90.977127 4300.379883 91.054871 4332.410156 93.070374 6705.72998 95.049751 2037.079956 95.811447 1354.47998 99.080818 3478.469971 103.054573 4363.560059 121.065063 148704.46875 132.77005 1625.900024 138.091446 17285.179688 149.09639 7204.879883 182.080978 3277.310059 188.033905 2509.850098 193.086182 35020.179688 210.112503 40456.160156 236.164001 9918.339844 238.086792 1725.73999 264.19574 16890.029297 266.081421 1707.069946 280.154327 16238.599609 287.857422 1516.119995 292.967926 1944.800049 308.185425 153639.125 336.253418 1415.01001 353.230103 16864.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016272765 PEPMASS=486.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-tryptophan_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H43N3O4/c1-4-5-6-7-8-9-10-11-16-26(32)30-24(27(33)31-25(28(34)35)17-20(2)3)18-21-19-29-23-15-13-12-14-22(21)23/h12-15,19-20,24-25,29H,4-11,16-18H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=SZKXDBILNHLPPD-DQEYMECFSA-N PUBMED=AP_220.mzML:scan:3017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272765 SCANS=1039 53.34288 1461.73999 72.081429 3262.879883 73.554909 1664.900024 77.365517 1832.069946 81.070557 4405.120117 89.089363 1525.890015 90.729668 1556.73999 95.08593 5070.209961 98.060623 11423.240234 98.624527 1786.52002 109.101959 2335.699951 110.732857 1771.48999 114.498894 2404.780029 115.087013 22051.539062 116.907173 1859.780029 144.080933 4279.200195 145.084793 2266.810059 146.060226 2357.419922 159.091858 2704.949951 167.33876 1875.349976 170.117661 2070.189941 188.071548 9023.75 189.074829 3433.73999 204.436523 1741.040039 205.097336 3912.199951 245.224396 2027.199951 245.883621 1843.829956 263.2341 2127.070068 351.337189 2265.370117 359.307129 3227.629883 372.226471 9377.599609 377.315857 48932.730469 414.309296 16470.240234 477.404297 2330.919922 486.3302 322915.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016272767 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272767 SCANS=1040 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272770 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_220.mzML:scan:2048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272770 SCANS=1041 55.05513 1954.27002 63.101318 1383.599976 64.120758 1172.109985 70.144768 1296.76001 91.054832 6851.990234 93.070541 15510.629883 95.04966 2725.310059 95.659149 1372.01001 98.120773 1649.550049 100.076347 4989.990234 101.566406 1294.170044 103.054764 7927.189941 107.136749 1528.98999 112.39856 1387.969971 118.314438 1237.130005 121.065063 192857.828125 121.523529 1304.579956 138.091476 4448.339844 149.096466 7255.919922 164.070526 10949.570312 187.893387 1405.589966 193.085876 27167.060547 208.060471 1525.310059 210.112396 18493.119141 220.132996 16981.560547 236.092041 3067.23999 248.162979 8641.049805 264.124084 4895.009766 292.154144 165219.328125 303.543304 1356.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016272772 PEPMASS=486.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-alanine_L-tryptophan (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C28H43N3O4/c1-20(2)14-10-8-6-4-5-7-9-11-17-26(32)30-21(3)27(33)31-25(28(34)35)18-22-19-29-24-16-13-12-15-23(22)24/h12-13,15-16,19-21,25,29H,4-11,14,17-18H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t21-,25-/m0/s1 INCHIAUX=TZRCQUDJEAPYFF-OFVILXPXSA-N PUBMED=AP_220.mzML:scan:3017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272772 SCANS=1042 53.34288 1461.73999 72.081429 3262.879883 73.554909 1664.900024 77.365517 1832.069946 81.070557 4405.120117 89.089363 1525.890015 90.729668 1556.73999 95.08593 5070.209961 98.060623 11423.240234 98.624527 1786.52002 109.101959 2335.699951 110.732857 1771.48999 114.498894 2404.780029 115.087013 22051.539062 116.907173 1859.780029 144.080933 4279.200195 145.084793 2266.810059 146.060226 2357.419922 159.091858 2704.949951 167.33876 1875.349976 170.117661 2070.189941 188.071548 9023.75 189.074829 3433.73999 204.436523 1741.040039 205.097336 3912.199951 245.224396 2027.199951 245.883621 1843.829956 263.2341 2127.070068 351.337189 2265.370117 359.307129 3227.629883 372.226471 9377.599609 377.315857 48932.730469 414.309296 16470.240234 477.404297 2330.919922 486.3302 322915.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016272774 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_220.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272774 SCANS=1043 50.325211 1097.920044 54.30534 1170.030029 56.66124 1264.949951 58.648708 1179.449951 58.894409 1200.910034 62.143021 1202.619995 64.2985 1287.680054 69.070747 8599.799805 69.53904 1123.47998 84.044937 3673.560059 86.097061 275735.34375 101.73185 1562.099976 105.874268 1222.26001 112.040123 2403.51001 132.102005 303845.6875 140.034042 9931.69043 158.044769 20179.460938 187.06366 1658.719971 254.360229 1742.579956 289.168915 1837.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016272776 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272776 SCANS=1044 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272779 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272779 SCANS=1045 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272781 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)17-11(8-22)13(19)16-7-5-4-6-10(15)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=DEGDTIXBPGARQF-HJUGMNLHSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272781 SCANS=1046 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016272783 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_220.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272783 SCANS=1047 56.645649 1370.47998 62.554798 1329.859985 65.039513 1523.579956 74.097168 1611.630005 84.081497 9208.530273 86.096962 8986.44043 91.054817 27567.769531 91.060081 2563.030029 92.552711 2522.560059 95.049583 10743.070312 103.05439 2457.5 107.049583 2980.02002 112.112129 2893.350098 119.049423 74934.171875 120.83268 1708.290039 121.06498 5502.77002 123.044258 106840.023438 130.085754 3381.679932 136.075714 345815.71875 137.059143 2478.340088 139.869415 2071.830078 147.044067 53653.660156 147.055771 3061.27002 158.02594 2069.290039 160.075256 2082.97998 165.054611 324962.53125 172.076172 3678.790039 182.081177 314197.96875 186.02182 2978.560059 188.037674 2969.699951 189.102692 2563.389893 194.210236 1883.900024 200.070618 2125.27002 204.032288 3747.76001 219.298904 1884.25 232.025482 1702.060059 247.044891 2841.790039 271.109314 2856.540039 289.120728 6208.779785 317.114838 19010.710938 317.149139 2175.370117 322.318237 1956.790039 346.176178 4065.030029 363.202393 4184.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272785 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-9-13(19)16-7-5-4-6-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=SRXUMIQOENPWJH-DTIOYNMSSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272785 SCANS=1048 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272788 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-30(28-37)32(39)36-29(33(40)41)25-23-24-27-34/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30+/m0/s1 INCHIAUX=ZUGZYYWVFDGAGD-XZWHSSHBSA-N PUBMED=AP_220.mzML:scan:3445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272788 SCANS=1049 73.487808 1733.98999 74.820198 1780.48999 98.060638 3326.060059 102.128036 10192.830078 102.715103 1812.390015 106.157066 2128.77002 113.071373 9616.200195 154.012024 2133.379883 155.118149 13947.650391 157.435989 1879.0 177.935318 1975.900024 198.123749 89759.601562 199.108231 3738.080078 201.969635 1991.780029 227.139893 5582.529785 244.164993 10481.490234 292.951233 2165.26001 352.357269 19863.160156 449.173889 1949.170044 492.417053 2651.689941 538.459351 9704.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016272790 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272790 SCANS=1050 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272792 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272792 SCANS=1051 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272794 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)17-11(9-22)13(19)16-8-5-4-6-10(15)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SSGSFJDQBHXOFZ-QWRGUYRKSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272794 SCANS=1052 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016272797 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)17-11(7-4-5-8-15)14(21)16-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=BNVYKNCKIHOAOW-DTIOYNMSSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272797 SCANS=1053 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272799 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272799 SCANS=1054 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272801 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272801 SCANS=1055 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272803 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_220.mzML:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272803 SCANS=1056 66.341743 1184.640015 68.649261 1406.569946 82.945702 1661.030029 87.044533 6197.120117 88.296638 1288.579956 106.065689 1819.76001 106.974937 1291.099976 109.754066 1224.329956 115.039284 4205.180176 115.075607 4228.919922 120.044411 10051.540039 120.801224 1264.569946 121.06485 3481.199951 130.065094 20225.050781 143.070251 29680.089844 144.044067 1560.97998 144.080704 12636.730469 148.075714 48746.890625 148.087692 2447.179932 154.065582 1918.709961 158.060135 31480.289062 162.091217 33628.011719 164.301147 1427.050049 172.075653 23303.640625 184.434387 1509.359985 190.086273 44228.199219 200.070557 28788.970703 210.260223 1347.97998 218.081161 73161.546875 234.960526 4490.52002 236.128357 3910.919922 236.164139 2754.449951 240.232254 1911.859985 246.11264 2054.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016272805 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_220.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272805 SCANS=1057 50.325211 1097.920044 54.30534 1170.030029 56.66124 1264.949951 58.648708 1179.449951 58.894409 1200.910034 62.143021 1202.619995 64.2985 1287.680054 69.070747 8599.799805 69.53904 1123.47998 84.044937 3673.560059 86.097061 275735.34375 101.73185 1562.099976 105.874268 1222.26001 112.040123 2403.51001 132.102005 303845.6875 140.034042 9931.69043 158.044769 20179.460938 187.06366 1658.719971 254.360229 1742.579956 289.168915 1837.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016272808 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272808 SCANS=1058 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272810 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_220.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272810 SCANS=1059 51.977982 1867.660034 60.99757 1563.569946 61.68869 1387.609985 66.129669 1545.359985 74.146957 1427.900024 75.347633 1546.880005 75.898537 1558.969971 77.039413 3877.129883 79.055099 5808.700195 91.054893 9429.219727 93.070419 13215.120117 95.049812 4388.529785 103.054718 76104.132812 107.04953 22737.890625 118.066269 1825.380005 120.081078 1773259.25 122.770569 2071.419922 131.049316 48884.5 149.059891 49005.339844 166.086288 952914.75 167.070526 2157.929932 196.852936 1966.920044 232.388596 2174.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016272812 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_220.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272812 SCANS=1060 55.252701 1558.609985 61.64143 1263.52002 65.026299 1170.540039 87.884872 1308.23999 97.791801 1480.189941 103.635887 1567.099976 120.081169 1745.27002 160.075745 4660.930176 188.068253 100345.8125 197.751068 1857.709961 203.352127 1333.380005 220.29837 1494.280029 239.364304 1506.180054 241.192474 1524.829956 271.726318 1597.589966 279.091309 1388.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016272814 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272814 SCANS=1061 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272817 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_220.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272817 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272817 SCANS=1062 54.819118 1224.25 59.942039 1064.109985 60.207809 1076.839966 70.065933 73098.703125 74.02446 1820.329956 75.077103 1267.839966 82.629601 1154.040039 82.882462 1260.469971 90.055573 4068.379883 91.058456 1651.069946 92.547653 1709.619995 112.112808 1508.01001 116.070961 321374.75 122.027184 3953.76001 151.983429 1961.75 232.02594 1888.069946 240.942459 1536.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016272819 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-10(6-4-5-8-15)13(19)17-11(9-22)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=HTXHJGYFGKGZRY-HFCJNZDQSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272819 SCANS=1063 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016272821 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272821 SCANS=1064 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272823 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272823 SCANS=1065 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272825 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272825 SCANS=1066 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272828 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272828 SCANS=1067 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272830 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_220.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272830 SCANS=1068 66.119949 1595.699951 86.09697 17332.289062 91.055107 7131.0 95.049561 3353.879883 119.049339 15631.889648 123.044296 23817.089844 127.2164 1593.689941 129.137878 1661.140015 132.101974 18072.009766 136.07576 81829.59375 144.013641 8616.860352 144.997742 2536.679932 145.607635 1448.130005 147.044052 12474.839844 165.054626 75591.359375 166.028351 1386.209961 182.081116 72855.617188 212.075821 2379.810059 214.090302 1882.119995 240.2323 2599.709961 268.26413 2911.629883 313.322174 3257.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016272832 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_220.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272832 SCANS=1069 52.861179 1228.089966 56.05043 36674.660156 61.011532 20602.869141 63.222229 1463.819946 72.081367 2549.540039 74.024422 4001.850098 74.060753 4344.799805 75.655472 1330.310059 84.044792 2387.429932 84.081551 1903.790039 85.029167 1444.550049 86.097153 3402.550049 87.026878 9440.929688 100.242027 1301.780029 102.049103 2199.070068 102.055496 33177.460938 103.121811 1256.97998 104.053322 184707.6875 105.037376 2092.530029 111.704109 1409.47998 112.113007 2622.399902 127.570923 1538.369995 133.031906 212465.140625 140.034485 2531.870117 150.058411 429188.46875 152.101486 23492.880859 158.045242 3569.149902 168.058746 2124.0 186.069534 2023.060059 318.093323 1712.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016272834 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_220.mzML:scan:2702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272834 SCANS=1070 54.659279 1130.5 57.24152 1144.829956 66.455093 1374.280029 71.086349 19578.779297 74.461487 1235.949951 77.203552 1443.170044 82.686729 1305.930054 88.235184 1236.800049 91.054817 5755.779785 93.070396 14044.620117 93.349228 1430.819946 95.049927 2010.069946 99.080963 5707.209961 100.868294 1253.420044 103.054863 7811.919922 121.065018 178671.84375 123.661011 1487.280029 124.965439 1592.339966 138.091293 16050.509766 149.096069 6821.370117 182.081741 1997.609985 185.660522 1803.209961 193.085968 38563.660156 210.112427 48342.210938 210.132767 2541.600098 236.164429 9668.25 264.195862 20059.210938 280.154297 21379.789062 308.185394 176997.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016272837 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272837 SCANS=1071 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272839 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)16-8-5-4-7-11(15)14(21)17-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=RSUGCSBJPXURJD-DTIOYNMSSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272839 SCANS=1072 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272841 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_220.mzML:scan:2016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272841 SCANS=1073 50.57373 1316.569946 68.909729 1535.109985 69.439049 1296.569946 72.54158 1315.969971 77.038948 1475.280029 84.870377 1297.47998 88.716713 1267.089966 91.054626 11932.44043 92.547249 2866.840088 93.070473 26719.650391 95.04969 6507.430176 103.054703 22119.910156 105.045158 1902.170044 107.409447 1297.25 109.41256 1383.160034 112.076141 8558.419922 121.065071 260226.015625 128.48082 1598.689941 149.096283 4598.140137 149.201996 1343.420044 164.070847 3258.350098 193.085739 16009.030273 210.112396 2164.689941 232.133118 12115.019531 276.123077 5032.390137 304.154205 193857.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016272844 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_220.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272844 SCANS=1074 52.861179 1228.089966 56.05043 36674.660156 61.011532 20602.869141 63.222229 1463.819946 72.081367 2549.540039 74.024422 4001.850098 74.060753 4344.799805 75.655472 1330.310059 84.044792 2387.429932 84.081551 1903.790039 85.029167 1444.550049 86.097153 3402.550049 87.026878 9440.929688 100.242027 1301.780029 102.049103 2199.070068 102.055496 33177.460938 103.121811 1256.97998 104.053322 184707.6875 105.037376 2092.530029 111.704109 1409.47998 112.113007 2622.399902 127.570923 1538.369995 133.031906 212465.140625 140.034485 2531.870117 150.058411 429188.46875 152.101486 23492.880859 158.045242 3569.149902 168.058746 2124.0 186.069534 2023.060059 318.093323 1712.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016272846 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_220.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272846 SCANS=1075 64.122223 1176.660034 65.127213 1119.910034 69.070686 6948.890137 71.050034 15265.990234 79.067673 1292.079956 82.06575 3445.639893 84.081413 2386.340088 86.096817 2651.379883 90.05584 6721.629883 90.863319 1307.900024 90.977158 2665.929932 91.058456 2015.920044 98.060608 10892.419922 99.044563 126074.070312 102.055267 2740.560059 107.918373 1405.219971 110.060387 21011.75 111.938148 1461.089966 112.076073 19143.609375 129.102371 61296.511719 153.904739 1300.969971 158.117508 3362.100098 166.122818 7710.100098 175.144272 10417.05957 181.133499 15694.25 209.128372 220482.703125 227.138824 78105.078125 255.170395 15189.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016272848 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_220.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272848 SCANS=1076 52.861179 1228.089966 56.05043 36674.660156 61.011532 20602.869141 63.222229 1463.819946 72.081367 2549.540039 74.024422 4001.850098 74.060753 4344.799805 75.655472 1330.310059 84.044792 2387.429932 84.081551 1903.790039 85.029167 1444.550049 86.097153 3402.550049 87.026878 9440.929688 100.242027 1301.780029 102.049103 2199.070068 102.055496 33177.460938 103.121811 1256.97998 104.053322 184707.6875 105.037376 2092.530029 111.704109 1409.47998 112.113007 2622.399902 127.570923 1538.369995 133.031906 212465.140625 140.034485 2531.870117 150.058411 429188.46875 152.101486 23492.880859 158.045242 3569.149902 168.058746 2124.0 186.069534 2023.060059 318.093323 1712.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016272850 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-JKSUJKDBSA-N PUBMED=AP_220.mzML:scan:2029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272850 SCANS=1077 56.175579 1340.140015 58.796692 1280.939941 62.302792 1529.969971 69.249184 1372.699951 85.598244 1611.98999 88.112709 16260.650391 113.194138 1719.76001 116.050049 2935.669922 116.076714 1494.390015 118.06514 2439.540039 134.060242 2742.02002 144.032959 1972.5 144.044449 41314.398438 144.080994 3769.969971 145.065216 1903.050049 160.075989 4427.060059 162.055115 5169.819824 162.091492 2563.199951 172.075607 13892.540039 187.087341 1549.459961 188.03421 116558.898438 189.101837 2543.51001 197.071899 2006.859985 200.071136 16190.730469 215.081406 28022.589844 216.065506 58405.070312 232.097168 5179.669922 243.07663 6429.029785 261.123291 2781.209961 287.175323 2931.959961 330.14386 14573.889648 330.181488 29821.789062 331.165314 3353.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016272852 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_220.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272852 SCANS=1078 50.325211 1097.920044 54.30534 1170.030029 56.66124 1264.949951 58.648708 1179.449951 58.894409 1200.910034 62.143021 1202.619995 64.2985 1287.680054 69.070747 8599.799805 69.53904 1123.47998 84.044937 3673.560059 86.097061 275735.34375 101.73185 1562.099976 105.874268 1222.26001 112.040123 2403.51001 132.102005 303845.6875 140.034042 9931.69043 158.044769 20179.460938 187.06366 1658.719971 254.360229 1742.579956 289.168915 1837.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016272854 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_220.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272854 SCANS=1079 66.119949 1595.699951 86.09697 17332.289062 91.055107 7131.0 95.049561 3353.879883 119.049339 15631.889648 123.044296 23817.089844 127.2164 1593.689941 129.137878 1661.140015 132.101974 18072.009766 136.07576 81829.59375 144.013641 8616.860352 144.997742 2536.679932 145.607635 1448.130005 147.044052 12474.839844 165.054626 75591.359375 166.028351 1386.209961 182.081116 72855.617188 212.075821 2379.810059 214.090302 1882.119995 240.2323 2599.709961 268.26413 2911.629883 313.322174 3257.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016272857 PEPMASS=486.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-tryptophan_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H43N3O4/c1-4-6-7-8-9-10-11-12-17-25(32)30-24(27(33)31-26(28(34)35)20(3)5-2)18-21-19-29-23-16-14-13-15-22(21)23/h13-16,19-20,24,26,29H,4-12,17-18H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t20-,24-,26-/m0/s1 INCHIAUX=FBBGPGGNDJQYFF-RJWMVNQGSA-N PUBMED=AP_220.mzML:scan:3017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272857 SCANS=1080 53.34288 1461.73999 72.081429 3262.879883 73.554909 1664.900024 77.365517 1832.069946 81.070557 4405.120117 89.089363 1525.890015 90.729668 1556.73999 95.08593 5070.209961 98.060623 11423.240234 98.624527 1786.52002 109.101959 2335.699951 110.732857 1771.48999 114.498894 2404.780029 115.087013 22051.539062 116.907173 1859.780029 144.080933 4279.200195 145.084793 2266.810059 146.060226 2357.419922 159.091858 2704.949951 167.33876 1875.349976 170.117661 2070.189941 188.071548 9023.75 189.074829 3433.73999 204.436523 1741.040039 205.097336 3912.199951 245.224396 2027.199951 245.883621 1843.829956 263.2341 2127.070068 351.337189 2265.370117 359.307129 3227.629883 372.226471 9377.599609 377.315857 48932.730469 414.309296 16470.240234 477.404297 2330.919922 486.3302 322915.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016272859 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_220.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272859 SCANS=1081 64.122223 1176.660034 65.127213 1119.910034 69.070686 6948.890137 71.050034 15265.990234 79.067673 1292.079956 82.06575 3445.639893 84.081413 2386.340088 86.096817 2651.379883 90.05584 6721.629883 90.863319 1307.900024 90.977158 2665.929932 91.058456 2015.920044 98.060608 10892.419922 99.044563 126074.070312 102.055267 2740.560059 107.918373 1405.219971 110.060387 21011.75 111.938148 1461.089966 112.076073 19143.609375 129.102371 61296.511719 153.904739 1300.969971 158.117508 3362.100098 166.122818 7710.100098 175.144272 10417.05957 181.133499 15694.25 209.128372 220482.703125 227.138824 78105.078125 255.170395 15189.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016272861 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)17-11(8-22)13(19)16-10(14(20)21)6-4-5-7-15/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=IKVJXINJKOHERQ-HJUGMNLHSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272861 SCANS=1082 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016272863 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_220.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272863 SCANS=1083 52.861179 1228.089966 56.05043 36674.660156 61.011532 20602.869141 63.222229 1463.819946 72.081367 2549.540039 74.024422 4001.850098 74.060753 4344.799805 75.655472 1330.310059 84.044792 2387.429932 84.081551 1903.790039 85.029167 1444.550049 86.097153 3402.550049 87.026878 9440.929688 100.242027 1301.780029 102.049103 2199.070068 102.055496 33177.460938 103.121811 1256.97998 104.053322 184707.6875 105.037376 2092.530029 111.704109 1409.47998 112.113007 2622.399902 127.570923 1538.369995 133.031906 212465.140625 140.034485 2531.870117 150.058411 429188.46875 152.101486 23492.880859 158.045242 3569.149902 168.058746 2124.0 186.069534 2023.060059 318.093323 1712.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016272865 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_220.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272865 SCANS=1084 66.119949 1595.699951 86.09697 17332.289062 91.055107 7131.0 95.049561 3353.879883 119.049339 15631.889648 123.044296 23817.089844 127.2164 1593.689941 129.137878 1661.140015 132.101974 18072.009766 136.07576 81829.59375 144.013641 8616.860352 144.997742 2536.679932 145.607635 1448.130005 147.044052 12474.839844 165.054626 75591.359375 166.028351 1386.209961 182.081116 72855.617188 212.075821 2379.810059 214.090302 1882.119995 240.2323 2599.709961 268.26413 2911.629883 313.322174 3257.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016272868 PEPMASS=486.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-leucine_L-tryptophan (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C28H43N3O4/c1-4-5-6-7-8-9-10-11-16-26(32)30-24(17-20(2)3)27(33)31-25(28(34)35)18-21-19-29-23-15-13-12-14-22(21)23/h12-15,19-20,24-25,29H,4-11,16-18H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=FOMRCADTDGCMJG-DQEYMECFSA-N PUBMED=AP_220.mzML:scan:3017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272868 SCANS=1085 53.34288 1461.73999 72.081429 3262.879883 73.554909 1664.900024 77.365517 1832.069946 81.070557 4405.120117 89.089363 1525.890015 90.729668 1556.73999 95.08593 5070.209961 98.060623 11423.240234 98.624527 1786.52002 109.101959 2335.699951 110.732857 1771.48999 114.498894 2404.780029 115.087013 22051.539062 116.907173 1859.780029 144.080933 4279.200195 145.084793 2266.810059 146.060226 2357.419922 159.091858 2704.949951 167.33876 1875.349976 170.117661 2070.189941 188.071548 9023.75 189.074829 3433.73999 204.436523 1741.040039 205.097336 3912.199951 245.224396 2027.199951 245.883621 1843.829956 263.2341 2127.070068 351.337189 2265.370117 359.307129 3227.629883 372.226471 9377.599609 377.315857 48932.730469 414.309296 16470.240234 477.404297 2330.919922 486.3302 322915.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016272870 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_220.mzML:scan:2227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272870 SCANS=1086 53.039539 2210.98999 56.826149 1552.680054 58.012821 1430.119995 73.443443 2261.969971 77.039383 4506.290039 79.054787 2644.110107 91.054832 46450.53125 91.177307 1900.939941 93.070419 118925.03125 95.049667 20189.509766 103.054672 78732.953125 105.045212 6028.779785 105.070068 3610.090088 107.049431 2727.120117 118.065308 2712.810059 119.049408 8075.600098 121.065048 1808528.5 133.233307 2102.409912 135.044159 7812.149902 136.076447 2896.219971 146.060043 31644.470703 147.044052 7501.910156 149.096146 87373.75 154.277908 2405.649902 163.063034 3443.100098 164.070526 767915.4375 165.054672 39841.46875 174.091858 2148.629883 192.101868 65865.851562 193.085938 205228.5625 198.18399 2269.679932 208.060394 128936.21875 226.072128 6104.609863 236.091629 1208902.875 238.143906 2704.939941 254.101379 10377.540039 282.133301 23611.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016272872 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_220.mzML:scan:2879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272872 SCANS=1087 89.060173 4842.970215 92.547493 2883.280029 95.085899 2251.52002 98.984642 3345.290039 128.049728 2815.409912 133.086136 4649.459961 143.060516 3985.429932 144.044464 80208.53125 146.060165 5760.47998 162.054779 4148.419922 171.055679 4640.040039 174.055069 5796.430176 177.112946 1544.890015 187.05098 16763.890625 191.720367 1708.400024 199.050262 156444.65625 217.061234 4878.540039 240.232208 7654.390137 241.235443 28496.150391 255.113159 19763.390625 270.812225 1610.380005 272.138824 3049.030029 298.118591 38849.140625 316.130066 1994.47998 327.202423 1909.530029 344.263397 2432.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016272874 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_220.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272874 SCANS=1088 52.861179 1228.089966 56.05043 36674.660156 61.011532 20602.869141 63.222229 1463.819946 72.081367 2549.540039 74.024422 4001.850098 74.060753 4344.799805 75.655472 1330.310059 84.044792 2387.429932 84.081551 1903.790039 85.029167 1444.550049 86.097153 3402.550049 87.026878 9440.929688 100.242027 1301.780029 102.049103 2199.070068 102.055496 33177.460938 103.121811 1256.97998 104.053322 184707.6875 105.037376 2092.530029 111.704109 1409.47998 112.113007 2622.399902 127.570923 1538.369995 133.031906 212465.140625 140.034485 2531.870117 150.058411 429188.46875 152.101486 23492.880859 158.045242 3569.149902 168.058746 2124.0 186.069534 2023.060059 318.093323 1712.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016272876 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_220.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272876 SCANS=1089 51.977982 1867.660034 60.99757 1563.569946 61.68869 1387.609985 66.129669 1545.359985 74.146957 1427.900024 75.347633 1546.880005 75.898537 1558.969971 77.039413 3877.129883 79.055099 5808.700195 91.054893 9429.219727 93.070419 13215.120117 95.049812 4388.529785 103.054718 76104.132812 107.04953 22737.890625 118.066269 1825.380005 120.081078 1773259.25 122.770569 2071.419922 131.049316 48884.5 149.059891 49005.339844 166.086288 952914.75 167.070526 2157.929932 196.852936 1966.920044 232.388596 2174.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016272879 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_220.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272879 SCANS=1090 55.252701 1558.609985 61.64143 1263.52002 65.026299 1170.540039 87.884872 1308.23999 97.791801 1480.189941 103.635887 1567.099976 120.081169 1745.27002 160.075745 4660.930176 188.068253 100345.8125 197.751068 1857.709961 203.352127 1333.380005 220.29837 1494.280029 239.364304 1506.180054 241.192474 1524.829956 271.726318 1597.589966 279.091309 1388.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016272881 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_220.mzML:scan:2016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272881 SCANS=1091 50.57373 1316.569946 68.909729 1535.109985 69.439049 1296.569946 72.54158 1315.969971 77.038948 1475.280029 84.870377 1297.47998 88.716713 1267.089966 91.054626 11932.44043 92.547249 2866.840088 93.070473 26719.650391 95.04969 6507.430176 103.054703 22119.910156 105.045158 1902.170044 107.409447 1297.25 109.41256 1383.160034 112.076141 8558.419922 121.065071 260226.015625 128.48082 1598.689941 149.096283 4598.140137 149.201996 1343.420044 164.070847 3258.350098 193.085739 16009.030273 210.112396 2164.689941 232.133118 12115.019531 276.123077 5032.390137 304.154205 193857.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016272883 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272883 SCANS=1092 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272885 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272885 SCANS=1093 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272887 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272887 SCANS=1094 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272890 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272890 SCANS=1095 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272892 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272892 SCANS=1096 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272894 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_220.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272894 SCANS=1097 66.119949 1595.699951 86.09697 17332.289062 91.055107 7131.0 95.049561 3353.879883 119.049339 15631.889648 123.044296 23817.089844 127.2164 1593.689941 129.137878 1661.140015 132.101974 18072.009766 136.07576 81829.59375 144.013641 8616.860352 144.997742 2536.679932 145.607635 1448.130005 147.044052 12474.839844 165.054626 75591.359375 166.028351 1386.209961 182.081116 72855.617188 212.075821 2379.810059 214.090302 1882.119995 240.2323 2599.709961 268.26413 2911.629883 313.322174 3257.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016272896 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272896 SCANS=1098 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272898 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272898 SCANS=1099 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272900 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272900 SCANS=1100 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272902 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272902 SCANS=1101 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272904 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272904 SCANS=1102 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272907 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272907 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272907 SCANS=1103 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272909 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_220.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272909 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272909 SCANS=1104 54.819118 1224.25 59.942039 1064.109985 60.207809 1076.839966 70.065933 73098.703125 74.02446 1820.329956 75.077103 1267.839966 82.629601 1154.040039 82.882462 1260.469971 90.055573 4068.379883 91.058456 1651.069946 92.547653 1709.619995 112.112808 1508.01001 116.070961 321374.75 122.027184 3953.76001 151.983429 1961.75 232.02594 1888.069946 240.942459 1536.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016272911 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)16-7-5-4-6-10(15)13(19)17-11(8-22)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=IGRRNBSIDXGNHR-HJUGMNLHSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272911 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272911 SCANS=1105 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016272913 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_220.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272913 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272913 SCANS=1106 64.122223 1176.660034 65.127213 1119.910034 69.070686 6948.890137 71.050034 15265.990234 79.067673 1292.079956 82.06575 3445.639893 84.081413 2386.340088 86.096817 2651.379883 90.05584 6721.629883 90.863319 1307.900024 90.977158 2665.929932 91.058456 2015.920044 98.060608 10892.419922 99.044563 126074.070312 102.055267 2740.560059 107.918373 1405.219971 110.060387 21011.75 111.938148 1461.089966 112.076073 19143.609375 129.102371 61296.511719 153.904739 1300.969971 158.117508 3362.100098 166.122818 7710.100098 175.144272 10417.05957 181.133499 15694.25 209.128372 220482.703125 227.138824 78105.078125 255.170395 15189.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016272915 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272915 SCANS=1107 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272917 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272917 SCANS=1108 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272919 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_220.mzML:scan:3029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272919 SCANS=1109 55.055168 8280.160156 56.39119 1440.949951 57.070801 24381.089844 70.06601 23599.419922 71.069351 4484.879883 74.240211 1462.050049 83.086182 7855.080078 88.112831 2195.939941 93.042862 1517.560059 98.98468 10145.400391 101.096603 21800.169922 104.210274 1579.660034 116.070976 54052.820312 117.074272 17165.390625 119.609978 1764.73999 125.000572 4775.950195 127.484802 1565.810059 142.12262 2310.070068 143.010773 10140.179688 144.080948 27872.390625 144.091171 2552.929932 149.13298 1965.949951 161.107529 2343.870117 199.073029 65841.671875 243.099335 2748.429932 296.29657 2494.909912 299.161743 15148.509766 381.319519 20869.449219 399.233063 36642.609375 399.430328 19294.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016272922 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_220.mzML:scan:3029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272922 SCANS=1110 55.055168 8280.160156 56.39119 1440.949951 57.070801 24381.089844 70.06601 23599.419922 71.069351 4484.879883 74.240211 1462.050049 83.086182 7855.080078 88.112831 2195.939941 93.042862 1517.560059 98.98468 10145.400391 101.096603 21800.169922 104.210274 1579.660034 116.070976 54052.820312 117.074272 17165.390625 119.609978 1764.73999 125.000572 4775.950195 127.484802 1565.810059 142.12262 2310.070068 143.010773 10140.179688 144.080948 27872.390625 144.091171 2552.929932 149.13298 1965.949951 161.107529 2343.870117 199.073029 65841.671875 243.099335 2748.429932 296.29657 2494.909912 299.161743 15148.509766 381.319519 20869.449219 399.233063 36642.609375 399.430328 19294.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016272924 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272924 SCANS=1111 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272926 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272926 SCANS=1112 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272929 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_220.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272929 SCANS=1113 51.977982 1867.660034 60.99757 1563.569946 61.68869 1387.609985 66.129669 1545.359985 74.146957 1427.900024 75.347633 1546.880005 75.898537 1558.969971 77.039413 3877.129883 79.055099 5808.700195 91.054893 9429.219727 93.070419 13215.120117 95.049812 4388.529785 103.054718 76104.132812 107.04953 22737.890625 118.066269 1825.380005 120.081078 1773259.25 122.770569 2071.419922 131.049316 48884.5 149.059891 49005.339844 166.086288 952914.75 167.070526 2157.929932 196.852936 1966.920044 232.388596 2174.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016272931 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_220.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272931 SCANS=1114 55.252701 1558.609985 61.64143 1263.52002 65.026299 1170.540039 87.884872 1308.23999 97.791801 1480.189941 103.635887 1567.099976 120.081169 1745.27002 160.075745 4660.930176 188.068253 100345.8125 197.751068 1857.709961 203.352127 1333.380005 220.29837 1494.280029 239.364304 1506.180054 241.192474 1524.829956 271.726318 1597.589966 279.091309 1388.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016272933 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)16-10(6-4-5-7-15)13(19)17-11(8-22)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=WUENITPRODFERQ-HJUGMNLHSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272933 SCANS=1115 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016272935 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_220.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272935 SCANS=1116 50.325211 1097.920044 54.30534 1170.030029 56.66124 1264.949951 58.648708 1179.449951 58.894409 1200.910034 62.143021 1202.619995 64.2985 1287.680054 69.070747 8599.799805 69.53904 1123.47998 84.044937 3673.560059 86.097061 275735.34375 101.73185 1562.099976 105.874268 1222.26001 112.040123 2403.51001 132.102005 303845.6875 140.034042 9931.69043 158.044769 20179.460938 187.06366 1658.719971 254.360229 1742.579956 289.168915 1837.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016272937 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_220.mzML:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272937 SCANS=1117 66.341743 1184.640015 68.649261 1406.569946 82.945702 1661.030029 87.044533 6197.120117 88.296638 1288.579956 106.065689 1819.76001 106.974937 1291.099976 109.754066 1224.329956 115.039284 4205.180176 115.075607 4228.919922 120.044411 10051.540039 120.801224 1264.569946 121.06485 3481.199951 130.065094 20225.050781 143.070251 29680.089844 144.044067 1560.97998 144.080704 12636.730469 148.075714 48746.890625 148.087692 2447.179932 154.065582 1918.709961 158.060135 31480.289062 162.091217 33628.011719 164.301147 1427.050049 172.075653 23303.640625 184.434387 1509.359985 190.086273 44228.199219 200.070557 28788.970703 210.260223 1347.97998 218.081161 73161.546875 234.960526 4490.52002 236.128357 3910.919922 236.164139 2754.449951 240.232254 1911.859985 246.11264 2054.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016272939 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_220.mzML:scan:3029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272939 SCANS=1118 55.055168 8280.160156 56.39119 1440.949951 57.070801 24381.089844 70.06601 23599.419922 71.069351 4484.879883 74.240211 1462.050049 83.086182 7855.080078 88.112831 2195.939941 93.042862 1517.560059 98.98468 10145.400391 101.096603 21800.169922 104.210274 1579.660034 116.070976 54052.820312 117.074272 17165.390625 119.609978 1764.73999 125.000572 4775.950195 127.484802 1565.810059 142.12262 2310.070068 143.010773 10140.179688 144.080948 27872.390625 144.091171 2552.929932 149.13298 1965.949951 161.107529 2343.870117 199.073029 65841.671875 243.099335 2748.429932 296.29657 2494.909912 299.161743 15148.509766 381.319519 20869.449219 399.233063 36642.609375 399.430328 19294.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016272941 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_220.mzML:scan:2702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272941 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272941 SCANS=1119 54.659279 1130.5 57.24152 1144.829956 66.455093 1374.280029 71.086349 19578.779297 74.461487 1235.949951 77.203552 1443.170044 82.686729 1305.930054 88.235184 1236.800049 91.054817 5755.779785 93.070396 14044.620117 93.349228 1430.819946 95.049927 2010.069946 99.080963 5707.209961 100.868294 1253.420044 103.054863 7811.919922 121.065018 178671.84375 123.661011 1487.280029 124.965439 1592.339966 138.091293 16050.509766 149.096069 6821.370117 182.081741 1997.609985 185.660522 1803.209961 193.085968 38563.660156 210.112427 48342.210938 210.132767 2541.600098 236.164429 9668.25 264.195862 20059.210938 280.154297 21379.789062 308.185394 176997.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016272943 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_220.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272943 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272943 SCANS=1120 66.119949 1595.699951 86.09697 17332.289062 91.055107 7131.0 95.049561 3353.879883 119.049339 15631.889648 123.044296 23817.089844 127.2164 1593.689941 129.137878 1661.140015 132.101974 18072.009766 136.07576 81829.59375 144.013641 8616.860352 144.997742 2536.679932 145.607635 1448.130005 147.044052 12474.839844 165.054626 75591.359375 166.028351 1386.209961 182.081116 72855.617188 212.075821 2379.810059 214.090302 1882.119995 240.2323 2599.709961 268.26413 2911.629883 313.322174 3257.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016272945 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_220.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272945 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272945 SCANS=1121 60.42347 1317.530029 61.75597 1259.540039 63.14069 1250.790039 92.030586 1510.209961 95.061073 8048.709961 96.064178 1929.040039 98.060837 1837.300049 99.044708 5635.990234 112.087517 8880.410156 113.090569 2843.570068 116.070999 4233.069824 134.060303 1724.98999 135.988846 1453.140015 144.04454 25723.529297 151.096603 2062.330078 162.055161 2533.77002 188.03421 118383.90625 216.06546 90925.90625 234.075699 20392.589844 258.113403 4727.850098 268.320587 1671.680054 349.245758 46020.921875 349.306976 9278.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016272948 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_220.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272948 SCANS=1122 50.094341 1143.569946 59.647949 1391.660034 62.467609 1164.01001 74.060837 1859.420044 84.081444 5829.330078 87.20636 1652.380005 91.05481 49962.921875 92.667587 1512.47998 95.049683 24680.630859 103.054764 2528.199951 107.049683 2994.560059 109.065033 1896.380005 116.966507 9080.330078 118.065163 3170.830078 119.049408 122822.742188 121.064957 6973.399902 123.044273 183319.140625 136.075729 528623.9375 137.059433 1680.319946 137.988327 3543.949951 139.982071 5749.080078 141.997787 3869.689941 144.065643 4615.930176 147.044052 84038.84375 153.997849 2609.209961 165.054642 423629.65625 169.993774 1701.680054 170.807816 1501.599976 171.011581 1887.910034 172.00827 133217.3125 173.987381 2453.409912 181.991943 1938.380005 182.081161 293897.375 186.024445 2453.76001 186.995636 3878.090088 200.003265 120348.671875 223.019897 3068.429932 227.050705 1991.969971 237.123337 15377.929688 255.045319 4836.919922 255.131714 6156.569824 END IONS BEGIN IONS TITLE=CCMSLIB00016272950 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_220.mzML:scan:2702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272950 SCANS=1123 54.659279 1130.5 57.24152 1144.829956 66.455093 1374.280029 71.086349 19578.779297 74.461487 1235.949951 77.203552 1443.170044 82.686729 1305.930054 88.235184 1236.800049 91.054817 5755.779785 93.070396 14044.620117 93.349228 1430.819946 95.049927 2010.069946 99.080963 5707.209961 100.868294 1253.420044 103.054863 7811.919922 121.065018 178671.84375 123.661011 1487.280029 124.965439 1592.339966 138.091293 16050.509766 149.096069 6821.370117 182.081741 1997.609985 185.660522 1803.209961 193.085968 38563.660156 210.112427 48342.210938 210.132767 2541.600098 236.164429 9668.25 264.195862 20059.210938 280.154297 21379.789062 308.185394 176997.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016272952 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-7-5-4-6-11(15)14(21)17-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=BLQCHTURDHFMTD-DTIOYNMSSA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272952 SCANS=1124 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272954 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272954 SCANS=1125 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272956 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272956 SCANS=1126 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272959 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272959 SCANS=1127 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272961 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)28-21-18-19-23(28)25(30)27-22(2)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,30)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=QYHMVZIKFZIXLR-NXDWNWMYSA-N PUBMED=AP_220.mzML:scan:3182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272961 SCANS=1128 58.415161 1413.089966 60.947731 1641.699951 63.057991 1506.319946 71.488609 1497.27002 73.397919 1642.849976 91.284592 1588.670044 106.620064 1516.170044 121.064987 6394.27002 137.248993 1901.51001 151.594696 1803.180054 152.687546 1668.48999 283.263702 14142.080078 284.266663 39583.359375 380.38974 2527.169922 382.685333 1736.079956 410.434204 4979.680176 412.358521 1701.319946 434.327789 3844.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016272963 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272963 SCANS=1129 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272965 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272965 SCANS=1130 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272968 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_220.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272968 SCANS=1131 54.819118 1224.25 59.942039 1064.109985 60.207809 1076.839966 70.065933 73098.703125 74.02446 1820.329956 75.077103 1267.839966 82.629601 1154.040039 82.882462 1260.469971 90.055573 4068.379883 91.058456 1651.069946 92.547653 1709.619995 112.112808 1508.01001 116.070961 321374.75 122.027184 3953.76001 151.983429 1961.75 232.02594 1888.069946 240.942459 1536.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016272970 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272970 SCANS=1132 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272972 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272972 SCANS=1133 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272974 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272974 SCANS=1134 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272976 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272976 SCANS=1135 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272978 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_220.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272978 SCANS=1136 56.645649 1370.47998 62.554798 1329.859985 65.039513 1523.579956 74.097168 1611.630005 84.081497 9208.530273 86.096962 8986.44043 91.054817 27567.769531 91.060081 2563.030029 92.552711 2522.560059 95.049583 10743.070312 103.05439 2457.5 107.049583 2980.02002 112.112129 2893.350098 119.049423 74934.171875 120.83268 1708.290039 121.06498 5502.77002 123.044258 106840.023438 130.085754 3381.679932 136.075714 345815.71875 137.059143 2478.340088 139.869415 2071.830078 147.044067 53653.660156 147.055771 3061.27002 158.02594 2069.290039 160.075256 2082.97998 165.054611 324962.53125 172.076172 3678.790039 182.081177 314197.96875 186.02182 2978.560059 188.037674 2969.699951 189.102692 2563.389893 194.210236 1883.900024 200.070618 2125.27002 204.032288 3747.76001 219.298904 1884.25 232.025482 1702.060059 247.044891 2841.790039 271.109314 2856.540039 289.120728 6208.779785 317.114838 19010.710938 317.149139 2175.370117 322.318237 1956.790039 346.176178 4065.030029 363.202393 4184.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016272980 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_220.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272980 SCANS=1137 52.74501 1186.709961 69.001129 1448.859985 84.579887 1278.22998 92.546753 1349.060059 115.054314 2891.590088 117.057587 1680.51001 131.072998 1577.01001 132.081009 8495.639648 142.464676 1313.640015 148.075607 3907.909912 157.076065 2104.169922 158.06015 3144.120117 159.068192 6046.879883 160.075653 86639.34375 175.08667 6757.740234 185.071381 1714.819946 188.106888 11227.509766 202.073669 2785.949951 203.081406 60894.769531 203.11911 2629.320068 231.112228 10056.030273 232.096649 29145.119141 275.102997 8784.959961 327.046326 1681.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016272982 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_220.mzML:scan:2702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272982 SCANS=1138 54.659279 1130.5 57.24152 1144.829956 66.455093 1374.280029 71.086349 19578.779297 74.461487 1235.949951 77.203552 1443.170044 82.686729 1305.930054 88.235184 1236.800049 91.054817 5755.779785 93.070396 14044.620117 93.349228 1430.819946 95.049927 2010.069946 99.080963 5707.209961 100.868294 1253.420044 103.054863 7811.919922 121.065018 178671.84375 123.661011 1487.280029 124.965439 1592.339966 138.091293 16050.509766 149.096069 6821.370117 182.081741 1997.609985 185.660522 1803.209961 193.085968 38563.660156 210.112427 48342.210938 210.132767 2541.600098 236.164429 9668.25 264.195862 20059.210938 280.154297 21379.789062 308.185394 176997.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016272985 PEPMASS=486.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_D-isoleucine_L-tryptophan (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H43N3O4/c1-4-6-7-8-9-10-11-12-17-25(32)31-26(20(3)5-2)27(33)30-24(28(34)35)18-21-19-29-23-16-14-13-15-22(21)23/h13-16,19-20,24,26,29H,4-12,17-18H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t20-,24+,26-/m1/s1 INCHIAUX=KNJOLPPUEIDTCI-UGIARPQZSA-N PUBMED=AP_220.mzML:scan:3017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272985 SCANS=1139 53.34288 1461.73999 72.081429 3262.879883 73.554909 1664.900024 77.365517 1832.069946 81.070557 4405.120117 89.089363 1525.890015 90.729668 1556.73999 95.08593 5070.209961 98.060623 11423.240234 98.624527 1786.52002 109.101959 2335.699951 110.732857 1771.48999 114.498894 2404.780029 115.087013 22051.539062 116.907173 1859.780029 144.080933 4279.200195 145.084793 2266.810059 146.060226 2357.419922 159.091858 2704.949951 167.33876 1875.349976 170.117661 2070.189941 188.071548 9023.75 189.074829 3433.73999 204.436523 1741.040039 205.097336 3912.199951 245.224396 2027.199951 245.883621 1843.829956 263.2341 2127.070068 351.337189 2265.370117 359.307129 3227.629883 372.226471 9377.599609 377.315857 48932.730469 414.309296 16470.240234 477.404297 2330.919922 486.3302 322915.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016272987 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272987 SCANS=1140 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272989 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272989 SCANS=1141 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272991 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_220.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272991 SCANS=1142 50.620319 1012.900024 55.055099 2796.159912 56.050228 4402.919922 57.03434 1703.48999 58.065788 4822.589844 67.055229 1378.930054 68.050194 3253.320068 68.481697 1207.910034 69.034279 1851.959961 69.070518 1367.97998 70.062378 2543.0 70.065933 35545.601562 72.081612 12642.610352 74.024406 19589.580078 79.963402 1431.199951 81.070587 2079.97998 84.044853 3671.76001 84.081352 12630.339844 92.553093 1980.540039 93.070259 1461.099976 94.06546 1374.26001 96.044563 2791.659912 96.081192 3486.449951 97.461678 1320.349976 98.06041 9269.959961 98.096779 18061.949219 100.039597 1315.52002 100.112457 6253.240234 101.13636 1476.660034 102.055412 37415.949219 103.613518 1348.839966 108.081047 1699.290039 110.096786 81949.59375 113.079437 1949.060059 114.055206 10748.5 116.07093 81914.109375 119.928207 1571.449951 124.076141 2324.860107 124.394333 2106.780029 128.070633 14713.889648 129.065918 3275.73999 130.086365 4497.75 131.108185 1305.47998 136.075241 2354.219971 138.127716 3332.439941 142.086304 112965.796875 144.101944 135441.140625 146.044388 4919.870117 153.102249 62319.199219 154.086258 14154.179688 170.154282 3882.199951 174.07608 6178.399902 176.149292 1657.180054 179.081406 31473.689453 179.09613 2718.429932 181.133423 12161.19043 182.101089 2759.709961 182.117508 40072.828125 182.133957 2096.370117 197.092178 6872.290039 199.143997 32594.75 202.107559 6091.100098 223.144089 2309.780029 224.146851 4124.25 225.123428 99085.0 225.149216 15111.410156 227.175278 6281.850098 240.232178 2770.409912 242.02916 1504.77002 271.1651 227395.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016272993 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_220.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272993 SCANS=1143 62.02742 1177.560059 69.065079 1128.900024 70.066093 2521.469971 72.210716 1158.390015 72.458328 1228.390015 74.024628 3630.840088 81.16571 1245.079956 84.081627 2366.120117 86.09713 4540.27002 89.70385 1268.209961 98.059898 1274.0 102.055702 5873.950195 110.096931 9081.790039 111.316071 1298.849976 114.50367 1250.77002 116.070824 8643.860352 118.446167 1310.23999 125.107841 1220.030029 128.070953 1603.880005 128.107468 3641.169922 142.086411 11966.929688 144.101913 14558.839844 145.133514 11218.080078 153.102036 7907.450195 154.086212 1424.569946 170.153763 2908.969971 179.080734 1227.97998 182.11853 3879.370117 199.14447 2952.909912 225.123718 11493.589844 240.233658 1553.969971 243.006729 1306.449951 271.165405 26780.949219 271.238434 2347.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016272996 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-10-13(19)17-11(14(20)21)7-5-6-9-15/h11H,2-10,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1 INCHIAUX=CRSVRTLYFDXJSJ-NSHDSACASA-N PUBMED=AP_220.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272996 SCANS=1144 50.025848 1161.22998 50.25441 1334.140015 52.40192 1067.800049 58.06591 4192.839844 58.802269 1161.75 66.51297 1446.25 70.065948 30508.080078 72.081673 9179.330078 72.084824 1612.180054 72.691994 1316.180054 74.024483 10740.709961 84.081497 20629.589844 87.319649 1611.209961 87.848991 1560.22998 88.039787 3208.889893 98.060738 2616.800049 98.091003 2033.920044 98.096977 26114.220703 100.112518 2603.370117 102.05545 42976.25 102.06221 2197.0 110.096809 10891.55957 114.055321 12247.69043 114.10257 4183.569824 116.062668 3116.810059 116.070938 53510.039062 127.086853 1800.130005 127.122871 3573.860107 130.086395 52702.121094 130.095932 2997.179932 131.129501 3564.26001 138.612732 1392.709961 142.086365 142120.359375 144.102051 77686.757812 153.102463 7554.089844 156.102188 2210.149902 161.128357 6704.060059 187.14418 220266.015625 199.14386 23701.460938 210.123535 3438.199951 213.123688 1889.199951 213.159515 6528.310059 225.102493 3448.649902 237.582855 2489.850098 242.127991 2042.670044 256.165619 12920.230469 259.161133 1855.780029 268.10788 2879.540039 268.530518 1648.589966 302.136139 9816.879883 302.207367 119040.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016272998 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_220.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016272998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016272998 SCANS=1145 54.819118 1224.25 59.942039 1064.109985 60.207809 1076.839966 70.065933 73098.703125 74.02446 1820.329956 75.077103 1267.839966 82.629601 1154.040039 82.882462 1260.469971 90.055573 4068.379883 91.058456 1651.069946 92.547653 1709.619995 112.112808 1508.01001 116.070961 321374.75 122.027184 3953.76001 151.983429 1961.75 232.02594 1888.069946 240.942459 1536.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016273000 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-30(28-37)32(39)36-29(33(40)41)25-23-24-27-34/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=ZUGZYYWVFDGAGD-KYJUHHDHSA-N PUBMED=AP_220.mzML:scan:3445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273000 SCANS=1146 73.487808 1733.98999 74.820198 1780.48999 98.060638 3326.060059 102.128036 10192.830078 102.715103 1812.390015 106.157066 2128.77002 113.071373 9616.200195 154.012024 2133.379883 155.118149 13947.650391 157.435989 1879.0 177.935318 1975.900024 198.123749 89759.601562 199.108231 3738.080078 201.969635 1991.780029 227.139893 5582.529785 244.164993 10481.490234 292.951233 2165.26001 352.357269 19863.160156 449.173889 1949.170044 492.417053 2651.689941 538.459351 9704.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016273002 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_220.mzML:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273002 SCANS=1147 66.341743 1184.640015 68.649261 1406.569946 82.945702 1661.030029 87.044533 6197.120117 88.296638 1288.579956 106.065689 1819.76001 106.974937 1291.099976 109.754066 1224.329956 115.039284 4205.180176 115.075607 4228.919922 120.044411 10051.540039 120.801224 1264.569946 121.06485 3481.199951 130.065094 20225.050781 143.070251 29680.089844 144.044067 1560.97998 144.080704 12636.730469 148.075714 48746.890625 148.087692 2447.179932 154.065582 1918.709961 158.060135 31480.289062 162.091217 33628.011719 164.301147 1427.050049 172.075653 23303.640625 184.434387 1509.359985 190.086273 44228.199219 200.070557 28788.970703 210.260223 1347.97998 218.081161 73161.546875 234.960526 4490.52002 236.128357 3910.919922 236.164139 2754.449951 240.232254 1911.859985 246.11264 2054.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016273004 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-8-5-4-6-10(15)13(19)17-11(9-22)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=DEJYANIDOCQXRC-HFCJNZDQSA-N PUBMED=AP_220.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273004 SCANS=1148 52.554798 1177.689941 55.055099 2363.189941 60.538658 1415.589966 79.614052 1175.52002 101.060303 3008.830078 109.053787 1645.619995 112.213257 1305.890015 136.212753 1551.170044 149.059494 2293.340088 156.720215 1270.670044 232.111954 52968.679688 234.682129 1770.540039 272.847504 1495.130005 284.453827 1682.25 332.124146 3247.709961 332.164185 58414.429688 341.412323 1452.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016273006 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_220.mzML:scan:2227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273006 SCANS=1149 53.039539 2210.98999 56.826149 1552.680054 58.012821 1430.119995 73.443443 2261.969971 77.039383 4506.290039 79.054787 2644.110107 91.054832 46450.53125 91.177307 1900.939941 93.070419 118925.03125 95.049667 20189.509766 103.054672 78732.953125 105.045212 6028.779785 105.070068 3610.090088 107.049431 2727.120117 118.065308 2712.810059 119.049408 8075.600098 121.065048 1808528.5 133.233307 2102.409912 135.044159 7812.149902 136.076447 2896.219971 146.060043 31644.470703 147.044052 7501.910156 149.096146 87373.75 154.277908 2405.649902 163.063034 3443.100098 164.070526 767915.4375 165.054672 39841.46875 174.091858 2148.629883 192.101868 65865.851562 193.085938 205228.5625 198.18399 2269.679932 208.060394 128936.21875 226.072128 6104.609863 236.091629 1208902.875 238.143906 2704.939941 254.101379 10377.540039 282.133301 23611.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016273008 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_220.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273008 SCANS=1150 52.861179 1228.089966 56.05043 36674.660156 61.011532 20602.869141 63.222229 1463.819946 72.081367 2549.540039 74.024422 4001.850098 74.060753 4344.799805 75.655472 1330.310059 84.044792 2387.429932 84.081551 1903.790039 85.029167 1444.550049 86.097153 3402.550049 87.026878 9440.929688 100.242027 1301.780029 102.049103 2199.070068 102.055496 33177.460938 103.121811 1256.97998 104.053322 184707.6875 105.037376 2092.530029 111.704109 1409.47998 112.113007 2622.399902 127.570923 1538.369995 133.031906 212465.140625 140.034485 2531.870117 150.058411 429188.46875 152.101486 23492.880859 158.045242 3569.149902 168.058746 2124.0 186.069534 2023.060059 318.093323 1712.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016273011 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_220.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273011 SCANS=1151 50.325211 1097.920044 54.30534 1170.030029 56.66124 1264.949951 58.648708 1179.449951 58.894409 1200.910034 62.143021 1202.619995 64.2985 1287.680054 69.070747 8599.799805 69.53904 1123.47998 84.044937 3673.560059 86.097061 275735.34375 101.73185 1562.099976 105.874268 1222.26001 112.040123 2403.51001 132.102005 303845.6875 140.034042 9931.69043 158.044769 20179.460938 187.06366 1658.719971 254.360229 1742.579956 289.168915 1837.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016273013 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_209.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273013 SCANS=1152 55.018822 1539.300049 56.766842 1633.079956 61.033699 1226.75 74.060707 1748.23999 77.536507 1335.560059 84.081467 4243.430176 88.889397 1473.73999 90.999161 1298.660034 91.054863 50471.539062 95.049744 21344.199219 95.061203 1893.849976 98.955833 2358.679932 103.054932 2669.330078 107.049377 2618.120117 109.06517 2497.23999 116.966568 12805.25 118.065247 2921.969971 119.049492 106744.359375 121.064873 3684.159912 123.044327 157427.578125 136.075821 480473.03125 137.060486 1720.060059 139.982239 3820.790039 141.998138 6562.669922 143.374146 1662.300049 144.066025 3726.219971 147.044159 80934.78125 153.997925 4330.080078 165.054749 402944.71875 169.992783 1702.01001 172.008377 149415.09375 173.98732 4458.430176 182.081299 296340.9375 186.024368 2561.959961 186.995316 5829.310059 200.003418 144371.234375 223.018784 3667.27002 227.051392 3587.169922 237.123123 13358.799805 239.434784 1446.459961 242.360886 1529.599976 255.044891 6733.290039 255.13443 3593.909912 255.253937 2578.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273015 PEPMASS=521.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h11-12,26-28H,4-10,13-25H2,1-3H3,(H,32,35)(H,36,37)/b12-11-/t27-,28-/m0/s1 INCHIAUX=WHSCJJVLOQINMP-IUSZUPKHSA-N PUBMED=AP_209.mzML:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273015 SCANS=1153 50.950432 1755.910034 51.962212 1632.72998 53.560421 1577.439941 71.08638 14361.730469 79.054688 2336.899902 79.793221 1759.0 81.070534 5124.939941 81.511101 1714.459961 83.255173 1995.119995 85.06562 2802.909912 86.097061 3019.810059 88.112732 118299.492188 91.054916 2337.639893 93.070473 8181.279785 95.086037 8523.599609 105.070488 12470.05957 107.086151 11385.469727 109.101433 6962.700195 109.384422 2017.75 117.070099 3850.469971 121.101227 5749.0 123.116257 2468.100098 129.070129 3202.699951 131.085205 11607.150391 133.101318 12986.030273 135.116974 5271.140137 139.074844 2065.870117 141.070038 2718.320068 143.085693 15834.360352 145.101227 24531.550781 147.116409 17016.289062 149.096909 2814.02002 149.132736 6221.879883 155.085571 7405.129883 155.305099 2375.129883 157.101364 18715.029297 159.116898 17730.830078 161.132507 9419.620117 169.101486 8991.070312 170.139175 2849.370117 170.153931 54627.960938 171.116669 12638.929688 173.131958 6327.359863 175.112045 3724.580078 181.102142 3668.459961 182.109222 2408.909912 183.117035 14875.900391 184.16983 6545.470215 185.132523 14895.860352 187.112411 5110.459961 187.148285 4132.709961 191.106979 2272.689941 195.116852 4573.759766 197.132599 41019.078125 199.148438 16124.330078 200.164841 11859.730469 201.163666 3254.580078 209.13205 3974.52002 211.148026 12699.540039 213.163467 24840.5 215.143829 3660.629883 223.14827 5790.709961 225.128357 5482.779785 225.163742 8882.360352 227.144348 9874.370117 231.173721 2933.179932 235.148453 4452.370117 237.164062 4559.529785 239.143982 2789.209961 239.179169 22319.089844 241.159027 5984.819824 243.138336 13575.55957 245.154022 3571.830078 251.179245 5489.140137 253.158691 4075.5 253.195847 2904.929932 257.15448 2781.110107 257.189545 9363.490234 265.194794 2855.189941 277.195557 5219.040039 293.191376 3907.580078 293.226501 5474.970215 295.206299 4111.189941 300.325439 2508.419922 307.241669 41914.429688 317.226562 7788.220215 325.252106 16449.830078 328.265106 2179.879883 335.236481 35708.359375 343.263062 3135.459961 353.203552 3036.340088 353.247284 52752.589844 371.258789 8223.459961 389.266846 3488.159912 390.852692 2255.969971 422.342194 23433.759766 440.351868 33082.550781 458.362305 7290.080078 476.373444 494612.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273017 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_209.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273017 SCANS=1154 57.693459 1412.72998 58.618061 1378.430054 67.930161 1273.76001 71.086258 3213.709961 71.215668 1392.650024 73.327827 1392.380005 84.464073 1556.77002 95.060951 6050.370117 99.081047 2349.47998 111.344582 1460.310059 120.011421 1917.900024 120.995781 3848.300049 122.027557 3995.580078 130.065384 3032.830078 136.087021 5420.649902 148.086548 3747.629883 151.983643 6311.600098 157.075134 2595.310059 160.075211 1843.319946 167.072617 2109.449951 171.092178 2765.179932 184.094711 2891.199951 190.097275 2694.590088 195.065048 2496.159912 197.080948 4286.27002 199.08754 3905.409912 207.078644 9013.080078 208.0737 5630.72998 208.089935 3179.27002 209.063812 2805.01001 209.082352 48278.769531 210.074173 2996.850098 211.085876 2140.610107 212.089554 5090.0 218.084518 30783.279297 219.090073 1740.189941 220.101059 2699.060059 222.102844 2263.399902 223.098007 124927.429688 224.105728 195004.78125 225.089462 3961.620117 226.091431 12955.269531 227.117966 1808.119995 234.102829 3651.699951 236.090469 5124.830078 236.14003 4824.339844 237.098953 6541.5 238.105408 16299.830078 240.085602 3979.73999 241.030975 9858.879883 245.12851 3740.459961 248.090042 5788.279785 253.117172 3765.909912 254.101257 3057.649902 255.093765 2181.370117 264.082031 2123.610107 264.109314 4025.820068 265.087708 3327.870117 265.116577 6153.02002 265.1427 2240.469971 266.099731 6154.319824 269.111511 1700.689941 275.100952 2840.76001 276.114075 3340.159912 281.113312 3250.540039 282.119507 5705.779785 283.128235 8016.0 293.109131 5598.859863 293.139709 10843.230469 295.126892 2688.110107 303.094971 5039.069824 311.085114 7486.189941 311.120789 13223.070312 311.15155 13820.679688 321.10611 16172.389648 339.116425 532604.3125 339.181427 415054.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273019 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_209.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273019 SCANS=1155 53.003441 1445.540039 64.879066 1298.150024 70.065971 115031.039062 72.081497 1256.380005 74.024277 3959.080078 81.026894 1302.560059 83.500511 1205.369995 84.081322 1783.439941 86.097076 2667.47998 89.498283 1211.119995 90.055809 7060.240234 91.058853 1859.569946 102.12838 1445.609985 105.000572 1647.699951 112.112244 1956.310059 116.071007 501477.84375 122.027359 13427.990234 130.065491 1703.959961 140.246002 1325.290039 151.973145 1538.97998 151.983521 9894.629883 172.043625 1679.300049 232.026108 3292.939941 266.576904 1479.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273021 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_209.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273021 SCANS=1156 51.015499 1218.530029 53.01601 1247.689941 69.070862 6798.180176 73.956673 1242.199951 84.045303 2510.550049 86.097137 212691.0 92.317551 1251.609985 92.547371 3326.370117 94.496262 1297.069946 112.039848 3719.77002 129.138504 1479.939941 132.102127 227975.109375 140.034393 8410.889648 158.044907 16858.900391 165.633194 1317.219971 170.951736 1436.349976 218.092453 1408.040039 241.885056 1514.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016273024 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-alanine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,32)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=SVFFWULOSFRSLI-HEWLLZEPSA-N PUBMED=AP_209.mzML:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273024 SCANS=1157 50.95015 1746.329956 51.78363 1392.079956 53.714581 1526.23999 67.055031 2286.570068 72.045197 14862.280273 81.070877 4136.379883 83.086212 2129.409912 93.070457 3066.620117 95.086082 5838.430176 105.070343 9480.639648 107.086037 7543.149902 109.101608 6289.939941 117.070717 2598.76001 119.086014 7069.740234 121.101593 6686.100098 128.107208 45427.058594 128.11618 3207.800049 129.070114 2275.909912 131.085739 6549.649902 133.101288 9821.889648 135.11644 2725.399902 142.123016 6388.140137 143.085815 12626.610352 145.101517 13889.419922 147.117157 11773.599609 149.132706 3590.01001 155.085693 3815.780029 157.101257 10679.040039 158.117188 10298.05957 159.117355 10729.330078 161.132599 5169.700195 169.101685 7416.069824 171.116943 5581.089844 173.13295 4429.720215 174.373062 1940.300049 183.117096 8208.240234 185.132812 7920.189941 187.110886 2628.659912 187.148926 2594.830078 195.116516 4162.509766 197.132721 29275.710938 199.149323 9425.80957 209.132751 3017.120117 211.148727 8804.410156 213.163788 16385.380859 223.149109 2775.649902 225.1642 7470.77002 227.143646 4864.580078 231.175095 3115.399902 235.148651 2400.77002 235.966492 1673.410034 237.163345 2672.139893 239.143463 2182.120117 239.179169 18150.800781 241.159866 2111.719971 243.137711 12220.849609 251.178955 3071.939941 257.152008 3285.209961 257.190735 7749.839844 272.200531 2598.76001 293.227264 5245.97998 295.204895 2768.870117 307.24173 24166.470703 311.238068 2513.850098 317.226196 6879.509766 325.253296 9490.849609 335.236572 21477.679688 353.246826 33944.019531 371.258667 5877.830078 380.294556 19255.460938 398.304657 18252.210938 416.313599 4441.259766 434.326569 524839.125 501.810608 2035.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016273026 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_209.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273026 SCANS=1158 53.003441 1445.540039 64.879066 1298.150024 70.065971 115031.039062 72.081497 1256.380005 74.024277 3959.080078 81.026894 1302.560059 83.500511 1205.369995 84.081322 1783.439941 86.097076 2667.47998 89.498283 1211.119995 90.055809 7060.240234 91.058853 1859.569946 102.12838 1445.609985 105.000572 1647.699951 112.112244 1956.310059 116.071007 501477.84375 122.027359 13427.990234 130.065491 1703.959961 140.246002 1325.290039 151.973145 1538.97998 151.983521 9894.629883 172.043625 1679.300049 232.026108 3292.939941 266.576904 1479.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273030 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_209.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273030 SCANS=1159 54.126629 1174.920044 55.055168 7968.200195 57.070808 20147.089844 64.894028 1299.829956 70.065804 2389.530029 78.670914 1619.0 81.070412 1776.310059 83.086166 10479.639648 88.112762 1755.969971 91.054604 1607.420044 92.546898 2728.97998 98.984863 9737.540039 101.096581 17348.740234 108.960518 1647.599976 116.071091 7868.319824 116.680038 1427.670044 116.995461 1688.359985 117.074417 1774.390015 124.999748 2695.169922 129.102463 3064.199951 143.010376 9276.089844 144.080917 36772.761719 145.083832 2001.839966 161.107513 3297.949951 199.07309 55403.898438 214.21785 3885.879883 243.099487 1658.310059 299.162567 12441.80957 328.348877 3115.560059 329.352051 2229.679932 381.320587 2778.330078 399.240387 2202.01001 399.379211 3394.610107 399.429962 55578.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016273032 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_209.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273032 SCANS=1160 54.126629 1174.920044 55.055168 7968.200195 57.070808 20147.089844 64.894028 1299.829956 70.065804 2389.530029 78.670914 1619.0 81.070412 1776.310059 83.086166 10479.639648 88.112762 1755.969971 91.054604 1607.420044 92.546898 2728.97998 98.984863 9737.540039 101.096581 17348.740234 108.960518 1647.599976 116.071091 7868.319824 116.680038 1427.670044 116.995461 1688.359985 117.074417 1774.390015 124.999748 2695.169922 129.102463 3064.199951 143.010376 9276.089844 144.080917 36772.761719 145.083832 2001.839966 161.107513 3297.949951 199.07309 55403.898438 214.21785 3885.879883 243.099487 1658.310059 299.162567 12441.80957 328.348877 3115.560059 329.352051 2229.679932 381.320587 2778.330078 399.240387 2202.01001 399.379211 3394.610107 399.429962 55578.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016273035 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_209.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273035 SCANS=1161 55.812592 1609.449951 59.973289 1619.329956 69.597778 1812.130005 77.039818 6422.180176 79.054832 11606.919922 91.054497 12363.740234 93.07048 21869.5 95.049728 9926.120117 103.054718 131815.703125 105.045143 4261.939941 107.049583 38766.429688 118.065277 3142.25 120.081131 2879860.0 131.049316 87569.882812 148.076218 2651.909912 149.059921 79564.453125 149.983032 2046.810059 154.332611 1948.400024 164.9216 2855.27002 166.08638 1492099.125 167.070206 3023.75 254.630157 2075.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016273037 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_209.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273037 SCANS=1162 55.79015 1302.469971 85.66188 1477.640015 102.952003 1500.819946 157.122955 1372.560059 160.075607 2961.439941 188.068253 170629.1875 303.713043 1593.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016273039 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JJNLWUWCAVJZCR-ZZMAAMMKSA-N PUBMED=AP_209.mzML:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273039 SCANS=1163 60.473221 1609.869995 64.553421 1733.0 66.261269 1919.550049 67.054947 2736.550049 68.85537 2108.379883 71.086342 2818.330078 74.706528 1866.75 81.070396 5006.890137 84.808167 2388.899902 85.028877 4332.149902 87.044746 5969.040039 89.060364 140645.59375 90.063721 25507.460938 90.068817 3678.580078 95.086113 6894.899902 97.101646 2228.01001 102.3368 1996.48999 103.039482 19106.220703 107.070541 11298.490234 109.101372 3928.459961 117.070343 7976.299805 120.030586 1882.589966 121.100273 1964.290039 130.065369 5405.200195 130.086136 7576.839844 131.08963 1895.719971 132.081055 7787.149902 133.086044 145123.234375 134.089371 38446.511719 135.116653 2784.379883 143.073212 8628.769531 144.080856 1014646.8125 145.083878 3003.469971 151.09671 2769.540039 155.060471 3156.830078 156.080688 3137.129883 158.060303 2650.840088 159.092026 3370.02002 161.10733 127907.617188 177.112 40690.101562 178.11586 16801.789062 195.12413 3184.780029 221.138718 4613.939941 222.141876 3594.360107 239.149261 7767.040039 240.152771 4110.799805 245.224442 3444.370117 283.174713 6390.629883 284.179565 3744.800049 298.809601 2122.459961 327.20163 34977.660156 328.20462 42140.5 328.241364 3414.47998 406.310272 14383.389648 408.325867 22268.029297 423.336731 45773.121094 425.352692 127599.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016273041 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,31)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=IMCCSJVLDUKLAL-HEWLLZEPSA-N PUBMED=AP_209.mzML:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273041 SCANS=1164 50.95015 1746.329956 51.78363 1392.079956 53.714581 1526.23999 67.055031 2286.570068 72.045197 14862.280273 81.070877 4136.379883 83.086212 2129.409912 93.070457 3066.620117 95.086082 5838.430176 105.070343 9480.639648 107.086037 7543.149902 109.101608 6289.939941 117.070717 2598.76001 119.086014 7069.740234 121.101593 6686.100098 128.107208 45427.058594 128.11618 3207.800049 129.070114 2275.909912 131.085739 6549.649902 133.101288 9821.889648 135.11644 2725.399902 142.123016 6388.140137 143.085815 12626.610352 145.101517 13889.419922 147.117157 11773.599609 149.132706 3590.01001 155.085693 3815.780029 157.101257 10679.040039 158.117188 10298.05957 159.117355 10729.330078 161.132599 5169.700195 169.101685 7416.069824 171.116943 5581.089844 173.13295 4429.720215 174.373062 1940.300049 183.117096 8208.240234 185.132812 7920.189941 187.110886 2628.659912 187.148926 2594.830078 195.116516 4162.509766 197.132721 29275.710938 199.149323 9425.80957 209.132751 3017.120117 211.148727 8804.410156 213.163788 16385.380859 223.149109 2775.649902 225.1642 7470.77002 227.143646 4864.580078 231.175095 3115.399902 235.148651 2400.77002 235.966492 1673.410034 237.163345 2672.139893 239.143463 2182.120117 239.179169 18150.800781 241.159866 2111.719971 243.137711 12220.849609 251.178955 3071.939941 257.152008 3285.209961 257.190735 7749.839844 272.200531 2598.76001 293.227264 5245.97998 295.204895 2768.870117 307.24173 24166.470703 311.238068 2513.850098 317.226196 6879.509766 325.253296 9490.849609 335.236572 21477.679688 353.246826 33944.019531 371.258667 5877.830078 380.294556 19255.460938 398.304657 18252.210938 416.313599 4441.259766 434.326569 524839.125 501.810608 2035.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016273043 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_209.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273043 SCANS=1165 53.003441 1445.540039 64.879066 1298.150024 70.065971 115031.039062 72.081497 1256.380005 74.024277 3959.080078 81.026894 1302.560059 83.500511 1205.369995 84.081322 1783.439941 86.097076 2667.47998 89.498283 1211.119995 90.055809 7060.240234 91.058853 1859.569946 102.12838 1445.609985 105.000572 1647.699951 112.112244 1956.310059 116.071007 501477.84375 122.027359 13427.990234 130.065491 1703.959961 140.246002 1325.290039 151.973145 1538.97998 151.983521 9894.629883 172.043625 1679.300049 232.026108 3292.939941 266.576904 1479.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273045 PEPMASS=521.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h11-12,26-28H,4-10,13-25H2,1-3H3,(H,32,34)(H,36,37)/b12-11-/t27-,28-/m0/s1 INCHIAUX=AWKSGSJKXHQELF-IUSZUPKHSA-N PUBMED=AP_209.mzML:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273045 SCANS=1166 50.950432 1755.910034 51.962212 1632.72998 53.560421 1577.439941 71.08638 14361.730469 79.054688 2336.899902 79.793221 1759.0 81.070534 5124.939941 81.511101 1714.459961 83.255173 1995.119995 85.06562 2802.909912 86.097061 3019.810059 88.112732 118299.492188 91.054916 2337.639893 93.070473 8181.279785 95.086037 8523.599609 105.070488 12470.05957 107.086151 11385.469727 109.101433 6962.700195 109.384422 2017.75 117.070099 3850.469971 121.101227 5749.0 123.116257 2468.100098 129.070129 3202.699951 131.085205 11607.150391 133.101318 12986.030273 135.116974 5271.140137 139.074844 2065.870117 141.070038 2718.320068 143.085693 15834.360352 145.101227 24531.550781 147.116409 17016.289062 149.096909 2814.02002 149.132736 6221.879883 155.085571 7405.129883 155.305099 2375.129883 157.101364 18715.029297 159.116898 17730.830078 161.132507 9419.620117 169.101486 8991.070312 170.139175 2849.370117 170.153931 54627.960938 171.116669 12638.929688 173.131958 6327.359863 175.112045 3724.580078 181.102142 3668.459961 182.109222 2408.909912 183.117035 14875.900391 184.16983 6545.470215 185.132523 14895.860352 187.112411 5110.459961 187.148285 4132.709961 191.106979 2272.689941 195.116852 4573.759766 197.132599 41019.078125 199.148438 16124.330078 200.164841 11859.730469 201.163666 3254.580078 209.13205 3974.52002 211.148026 12699.540039 213.163467 24840.5 215.143829 3660.629883 223.14827 5790.709961 225.128357 5482.779785 225.163742 8882.360352 227.144348 9874.370117 231.173721 2933.179932 235.148453 4452.370117 237.164062 4559.529785 239.143982 2789.209961 239.179169 22319.089844 241.159027 5984.819824 243.138336 13575.55957 245.154022 3571.830078 251.179245 5489.140137 253.158691 4075.5 253.195847 2904.929932 257.15448 2781.110107 257.189545 9363.490234 265.194794 2855.189941 277.195557 5219.040039 293.191376 3907.580078 293.226501 5474.970215 295.206299 4111.189941 300.325439 2508.419922 307.241669 41914.429688 317.226562 7788.220215 325.252106 16449.830078 328.265106 2179.879883 335.236481 35708.359375 343.263062 3135.459961 353.203552 3036.340088 353.247284 52752.589844 371.258789 8223.459961 389.266846 3488.159912 390.852692 2255.969971 422.342194 23433.759766 440.351868 33082.550781 458.362305 7290.080078 476.373444 494612.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273048 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_209.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273048 SCANS=1167 55.018822 1539.300049 56.766842 1633.079956 61.033699 1226.75 74.060707 1748.23999 77.536507 1335.560059 84.081467 4243.430176 88.889397 1473.73999 90.999161 1298.660034 91.054863 50471.539062 95.049744 21344.199219 95.061203 1893.849976 98.955833 2358.679932 103.054932 2669.330078 107.049377 2618.120117 109.06517 2497.23999 116.966568 12805.25 118.065247 2921.969971 119.049492 106744.359375 121.064873 3684.159912 123.044327 157427.578125 136.075821 480473.03125 137.060486 1720.060059 139.982239 3820.790039 141.998138 6562.669922 143.374146 1662.300049 144.066025 3726.219971 147.044159 80934.78125 153.997925 4330.080078 165.054749 402944.71875 169.992783 1702.01001 172.008377 149415.09375 173.98732 4458.430176 182.081299 296340.9375 186.024368 2561.959961 186.995316 5829.310059 200.003418 144371.234375 223.018784 3667.27002 227.051392 3587.169922 237.123123 13358.799805 239.434784 1446.459961 242.360886 1529.599976 255.044891 6733.290039 255.13443 3593.909912 255.253937 2578.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273050 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_209.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273050 SCANS=1168 51.41201 1129.410034 56.047668 3023.75 56.05043 54870.460938 58.346958 1170.560059 61.011551 29787.539062 61.617569 1370.829956 66.60746 1291.439941 72.081619 2162.27002 74.024437 4884.279785 74.06076 5474.100098 81.274406 1396.550049 84.045097 4213.180176 84.081497 4004.51001 85.028923 3289.26001 86.096947 3038.060059 87.026947 13309.139648 90.40786 1501.040039 95.061333 2149.850098 96.173508 1398.140015 102.055443 40948.949219 104.053352 251424.484375 108.353943 1473.52002 112.087212 1720.099976 112.112389 4265.72998 133.031967 281040.03125 138.102783 3229.030029 140.034103 4462.529785 141.71254 1436.349976 150.058472 585695.125 158.044769 5860.100098 162.091248 2431.389893 165.460098 1694.27002 168.058929 10456.950195 186.069656 6468.930176 194.048492 2702.350098 213.096695 2064.949951 238.038895 2311.01001 256.049286 2752.939941 307.162598 3289.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016273052 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_209.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273052 SCANS=1169 62.60144 1264.97998 65.258133 1455.869995 72.711243 1188.119995 86.466568 1479.300049 91.054718 4511.459961 93.97187 1439.380005 95.049423 1631.819946 99.044189 2756.120117 119.049728 10495.049805 121.065376 2439.280029 123.044487 15728.450195 129.138733 2358.419922 133.44075 1472.599976 136.07579 49526.289062 141.487442 1582.300049 147.044342 9115.790039 165.054718 36893.308594 182.081207 40905.148438 184.004471 3269.639893 187.027847 2311.149902 192.033218 4558.049805 194.049072 6020.060059 200.037979 2252.699951 201.044083 2457.72998 210.044067 3552.340088 212.037598 1741.219971 212.059448 4287.189941 218.047607 2789.699951 220.028137 1730.709961 224.023788 1834.449951 238.038605 13692.759766 241.029358 1834.48999 256.049561 23991.390625 266.033478 9269.099609 284.043152 2167.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016273054 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_209.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273054 SCANS=1170 68.149689 1520.25 69.070633 2598.360107 74.006767 1607.839966 86.097122 95485.539062 91.054916 30619.279297 92.547562 1977.26001 92.99472 1569.77002 95.049721 18502.660156 95.340553 1568.969971 103.054817 2266.689941 107.049728 2651.830078 112.111633 1518.290039 115.017731 1466.469971 117.691757 1655.140015 119.049507 75568.421875 121.064888 3555.949951 123.04435 122470.648438 132.092026 3138.97998 132.102112 82381.648438 136.075836 400331.1875 141.252502 1838.280029 144.013504 2593.77002 147.044144 55394.78125 165.054764 347252.9375 177.998703 1844.640015 182.081314 352644.9375 185.617325 1761.079956 192.032349 5740.959961 192.100494 1518.01001 194.047913 2101.459961 212.077087 2013.910034 227.597916 1506.849976 237.966034 1481.449951 268.263916 2499.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016273056 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_209.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273056 SCANS=1171 55.812592 1609.449951 59.973289 1619.329956 69.597778 1812.130005 77.039818 6422.180176 79.054832 11606.919922 91.054497 12363.740234 93.07048 21869.5 95.049728 9926.120117 103.054718 131815.703125 105.045143 4261.939941 107.049583 38766.429688 118.065277 3142.25 120.081131 2879860.0 131.049316 87569.882812 148.076218 2651.909912 149.059921 79564.453125 149.983032 2046.810059 154.332611 1948.400024 164.9216 2855.27002 166.08638 1492099.125 167.070206 3023.75 254.630157 2075.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016273058 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_209.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273058 SCANS=1172 55.79015 1302.469971 85.66188 1477.640015 102.952003 1500.819946 157.122955 1372.560059 160.075607 2961.439941 188.068253 170629.1875 303.713043 1593.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016273060 PEPMASS=521.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h12-13,26-27,29H,4-11,14-25H2,1-3H3,(H,32,34)(H,36,37)/b13-12-/t26-,27-,29-/m0/s1 INCHIAUX=LNGAHOREOWOWSE-GEONEBJISA-N PUBMED=AP_209.mzML:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273060 SCANS=1173 50.950432 1755.910034 51.962212 1632.72998 53.560421 1577.439941 71.08638 14361.730469 79.054688 2336.899902 79.793221 1759.0 81.070534 5124.939941 81.511101 1714.459961 83.255173 1995.119995 85.06562 2802.909912 86.097061 3019.810059 88.112732 118299.492188 91.054916 2337.639893 93.070473 8181.279785 95.086037 8523.599609 105.070488 12470.05957 107.086151 11385.469727 109.101433 6962.700195 109.384422 2017.75 117.070099 3850.469971 121.101227 5749.0 123.116257 2468.100098 129.070129 3202.699951 131.085205 11607.150391 133.101318 12986.030273 135.116974 5271.140137 139.074844 2065.870117 141.070038 2718.320068 143.085693 15834.360352 145.101227 24531.550781 147.116409 17016.289062 149.096909 2814.02002 149.132736 6221.879883 155.085571 7405.129883 155.305099 2375.129883 157.101364 18715.029297 159.116898 17730.830078 161.132507 9419.620117 169.101486 8991.070312 170.139175 2849.370117 170.153931 54627.960938 171.116669 12638.929688 173.131958 6327.359863 175.112045 3724.580078 181.102142 3668.459961 182.109222 2408.909912 183.117035 14875.900391 184.16983 6545.470215 185.132523 14895.860352 187.112411 5110.459961 187.148285 4132.709961 191.106979 2272.689941 195.116852 4573.759766 197.132599 41019.078125 199.148438 16124.330078 200.164841 11859.730469 201.163666 3254.580078 209.13205 3974.52002 211.148026 12699.540039 213.163467 24840.5 215.143829 3660.629883 223.14827 5790.709961 225.128357 5482.779785 225.163742 8882.360352 227.144348 9874.370117 231.173721 2933.179932 235.148453 4452.370117 237.164062 4559.529785 239.143982 2789.209961 239.179169 22319.089844 241.159027 5984.819824 243.138336 13575.55957 245.154022 3571.830078 251.179245 5489.140137 253.158691 4075.5 253.195847 2904.929932 257.15448 2781.110107 257.189545 9363.490234 265.194794 2855.189941 277.195557 5219.040039 293.191376 3907.580078 293.226501 5474.970215 295.206299 4111.189941 300.325439 2508.419922 307.241669 41914.429688 317.226562 7788.220215 325.252106 16449.830078 328.265106 2179.879883 335.236481 35708.359375 343.263062 3135.459961 353.203552 3036.340088 353.247284 52752.589844 371.258789 8223.459961 389.266846 3488.159912 390.852692 2255.969971 422.342194 23433.759766 440.351868 33082.550781 458.362305 7290.080078 476.373444 494612.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273062 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_209.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273062 SCANS=1174 54.126629 1174.920044 55.055168 7968.200195 57.070808 20147.089844 64.894028 1299.829956 70.065804 2389.530029 78.670914 1619.0 81.070412 1776.310059 83.086166 10479.639648 88.112762 1755.969971 91.054604 1607.420044 92.546898 2728.97998 98.984863 9737.540039 101.096581 17348.740234 108.960518 1647.599976 116.071091 7868.319824 116.680038 1427.670044 116.995461 1688.359985 117.074417 1774.390015 124.999748 2695.169922 129.102463 3064.199951 143.010376 9276.089844 144.080917 36772.761719 145.083832 2001.839966 161.107513 3297.949951 199.07309 55403.898438 214.21785 3885.879883 243.099487 1658.310059 299.162567 12441.80957 328.348877 3115.560059 329.352051 2229.679932 381.320587 2778.330078 399.240387 2202.01001 399.379211 3394.610107 399.429962 55578.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016273064 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_209.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273064 SCANS=1175 57.693459 1412.72998 58.618061 1378.430054 67.930161 1273.76001 71.086258 3213.709961 71.215668 1392.650024 73.327827 1392.380005 84.464073 1556.77002 95.060951 6050.370117 99.081047 2349.47998 111.344582 1460.310059 120.011421 1917.900024 120.995781 3848.300049 122.027557 3995.580078 130.065384 3032.830078 136.087021 5420.649902 148.086548 3747.629883 151.983643 6311.600098 157.075134 2595.310059 160.075211 1843.319946 167.072617 2109.449951 171.092178 2765.179932 184.094711 2891.199951 190.097275 2694.590088 195.065048 2496.159912 197.080948 4286.27002 199.08754 3905.409912 207.078644 9013.080078 208.0737 5630.72998 208.089935 3179.27002 209.063812 2805.01001 209.082352 48278.769531 210.074173 2996.850098 211.085876 2140.610107 212.089554 5090.0 218.084518 30783.279297 219.090073 1740.189941 220.101059 2699.060059 222.102844 2263.399902 223.098007 124927.429688 224.105728 195004.78125 225.089462 3961.620117 226.091431 12955.269531 227.117966 1808.119995 234.102829 3651.699951 236.090469 5124.830078 236.14003 4824.339844 237.098953 6541.5 238.105408 16299.830078 240.085602 3979.73999 241.030975 9858.879883 245.12851 3740.459961 248.090042 5788.279785 253.117172 3765.909912 254.101257 3057.649902 255.093765 2181.370117 264.082031 2123.610107 264.109314 4025.820068 265.087708 3327.870117 265.116577 6153.02002 265.1427 2240.469971 266.099731 6154.319824 269.111511 1700.689941 275.100952 2840.76001 276.114075 3340.159912 281.113312 3250.540039 282.119507 5705.779785 283.128235 8016.0 293.109131 5598.859863 293.139709 10843.230469 295.126892 2688.110107 303.094971 5039.069824 311.085114 7486.189941 311.120789 13223.070312 311.15155 13820.679688 321.10611 16172.389648 339.116425 532604.3125 339.181427 415054.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273067 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_209.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273067 SCANS=1176 54.126629 1174.920044 55.055168 7968.200195 57.070808 20147.089844 64.894028 1299.829956 70.065804 2389.530029 78.670914 1619.0 81.070412 1776.310059 83.086166 10479.639648 88.112762 1755.969971 91.054604 1607.420044 92.546898 2728.97998 98.984863 9737.540039 101.096581 17348.740234 108.960518 1647.599976 116.071091 7868.319824 116.680038 1427.670044 116.995461 1688.359985 117.074417 1774.390015 124.999748 2695.169922 129.102463 3064.199951 143.010376 9276.089844 144.080917 36772.761719 145.083832 2001.839966 161.107513 3297.949951 199.07309 55403.898438 214.21785 3885.879883 243.099487 1658.310059 299.162567 12441.80957 328.348877 3115.560059 329.352051 2229.679932 381.320587 2778.330078 399.240387 2202.01001 399.379211 3394.610107 399.429962 55578.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016273069 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_209.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273069 SCANS=1177 68.149689 1520.25 69.070633 2598.360107 74.006767 1607.839966 86.097122 95485.539062 91.054916 30619.279297 92.547562 1977.26001 92.99472 1569.77002 95.049721 18502.660156 95.340553 1568.969971 103.054817 2266.689941 107.049728 2651.830078 112.111633 1518.290039 115.017731 1466.469971 117.691757 1655.140015 119.049507 75568.421875 121.064888 3555.949951 123.04435 122470.648438 132.092026 3138.97998 132.102112 82381.648438 136.075836 400331.1875 141.252502 1838.280029 144.013504 2593.77002 147.044144 55394.78125 165.054764 347252.9375 177.998703 1844.640015 182.081314 352644.9375 185.617325 1761.079956 192.032349 5740.959961 192.100494 1518.01001 194.047913 2101.459961 212.077087 2013.910034 227.597916 1506.849976 237.966034 1481.449951 268.263916 2499.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016273071 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_209.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273071 SCANS=1178 53.98452 1190.119995 54.686932 1369.900024 78.816856 1559.140015 80.208038 1565.47998 84.081596 6346.839844 86.097137 9020.200195 91.054832 23892.529297 95.04995 10366.620117 119.017082 1787.079956 119.049522 58527.78125 121.065041 4180.22998 122.112511 1706.540039 123.044357 92630.40625 129.10257 1441.949951 131.082672 1652.189941 136.075851 291903.375 146.257675 1587.02002 147.044205 53717.578125 160.07579 2751.870117 165.054749 262309.09375 172.075729 6317.720215 176.036453 2198.280029 182.081329 276893.46875 189.10379 2236.02002 200.071533 3494.840088 247.045044 2042.369995 259.373993 1945.040039 265.94696 1786.420044 289.119812 4453.819824 298.717651 1792.160034 299.105865 2060.01001 317.115814 15380.570312 346.176056 6492.620117 363.20343 4803.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273073 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_209.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273073 SCANS=1179 53.98452 1190.119995 54.686932 1369.900024 78.816856 1559.140015 80.208038 1565.47998 84.081596 6346.839844 86.097137 9020.200195 91.054832 23892.529297 95.04995 10366.620117 119.017082 1787.079956 119.049522 58527.78125 121.065041 4180.22998 122.112511 1706.540039 123.044357 92630.40625 129.10257 1441.949951 131.082672 1652.189941 136.075851 291903.375 146.257675 1587.02002 147.044205 53717.578125 160.07579 2751.870117 165.054749 262309.09375 172.075729 6317.720215 176.036453 2198.280029 182.081329 276893.46875 189.10379 2236.02002 200.071533 3494.840088 247.045044 2042.369995 259.373993 1945.040039 265.94696 1786.420044 289.119812 4453.819824 298.717651 1792.160034 299.105865 2060.01001 317.115814 15380.570312 346.176056 6492.620117 363.20343 4803.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273076 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_209.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273076 SCANS=1180 54.126629 1174.920044 55.055168 7968.200195 57.070808 20147.089844 64.894028 1299.829956 70.065804 2389.530029 78.670914 1619.0 81.070412 1776.310059 83.086166 10479.639648 88.112762 1755.969971 91.054604 1607.420044 92.546898 2728.97998 98.984863 9737.540039 101.096581 17348.740234 108.960518 1647.599976 116.071091 7868.319824 116.680038 1427.670044 116.995461 1688.359985 117.074417 1774.390015 124.999748 2695.169922 129.102463 3064.199951 143.010376 9276.089844 144.080917 36772.761719 145.083832 2001.839966 161.107513 3297.949951 199.07309 55403.898438 214.21785 3885.879883 243.099487 1658.310059 299.162567 12441.80957 328.348877 3115.560059 329.352051 2229.679932 381.320587 2778.330078 399.240387 2202.01001 399.379211 3394.610107 399.429962 55578.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016273078 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_209.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273078 SCANS=1181 68.149689 1520.25 69.070633 2598.360107 74.006767 1607.839966 86.097122 95485.539062 91.054916 30619.279297 92.547562 1977.26001 92.99472 1569.77002 95.049721 18502.660156 95.340553 1568.969971 103.054817 2266.689941 107.049728 2651.830078 112.111633 1518.290039 115.017731 1466.469971 117.691757 1655.140015 119.049507 75568.421875 121.064888 3555.949951 123.04435 122470.648438 132.092026 3138.97998 132.102112 82381.648438 136.075836 400331.1875 141.252502 1838.280029 144.013504 2593.77002 147.044144 55394.78125 165.054764 347252.9375 177.998703 1844.640015 182.081314 352644.9375 185.617325 1761.079956 192.032349 5740.959961 192.100494 1518.01001 194.047913 2101.459961 212.077087 2013.910034 227.597916 1506.849976 237.966034 1481.449951 268.263916 2499.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016273080 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_209.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273080 SCANS=1182 52.19619 1494.880005 55.018799 6670.47998 73.02903 2349.77002 77.039581 1574.709961 87.044632 38147.199219 90.977043 4279.240234 94.065582 6608.629883 101.023773 4397.700195 105.555717 1533.829956 106.065514 6192.390137 107.389153 1566.810059 115.039337 25585.310547 115.075607 24301.869141 117.058983 1614.640015 117.070084 4317.22998 118.065262 4901.22998 120.044662 66819.273438 120.080902 3417.409912 124.42942 1911.280029 124.901123 1575.380005 130.065216 131683.203125 133.049469 7466.240234 143.070343 157550.40625 144.044373 7150.629883 144.072098 1822.530029 144.080795 65548.4375 146.06015 4639.97998 148.075638 272470.1875 154.065125 8751.070312 155.060104 2038.859985 158.060013 158035.59375 162.091263 198922.515625 166.699051 1735.77002 172.075577 117882.609375 174.054352 2652.219971 176.070435 5654.970215 190.086182 245189.984375 200.070572 152151.328125 200.090195 3786.02002 203.362259 1613.390015 216.948853 1756.73999 218.08107 394984.3125 225.90123 1580.969971 234.961426 3474.560059 236.12793 19961.439453 236.163574 2444.929932 246.112396 13488.80957 264.12326 3040.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016273082 PEPMASS=521.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h12-13,26-27,29H,4-11,14-25H2,1-3H3,(H,32,34)(H,36,37)/b13-12-/t26-,27+,29-/m1/s1 INCHIAUX=LNGAHOREOWOWSE-AFTDJBDKSA-N PUBMED=AP_209.mzML:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273082 SCANS=1183 50.950432 1755.910034 51.962212 1632.72998 53.560421 1577.439941 71.08638 14361.730469 79.054688 2336.899902 79.793221 1759.0 81.070534 5124.939941 81.511101 1714.459961 83.255173 1995.119995 85.06562 2802.909912 86.097061 3019.810059 88.112732 118299.492188 91.054916 2337.639893 93.070473 8181.279785 95.086037 8523.599609 105.070488 12470.05957 107.086151 11385.469727 109.101433 6962.700195 109.384422 2017.75 117.070099 3850.469971 121.101227 5749.0 123.116257 2468.100098 129.070129 3202.699951 131.085205 11607.150391 133.101318 12986.030273 135.116974 5271.140137 139.074844 2065.870117 141.070038 2718.320068 143.085693 15834.360352 145.101227 24531.550781 147.116409 17016.289062 149.096909 2814.02002 149.132736 6221.879883 155.085571 7405.129883 155.305099 2375.129883 157.101364 18715.029297 159.116898 17730.830078 161.132507 9419.620117 169.101486 8991.070312 170.139175 2849.370117 170.153931 54627.960938 171.116669 12638.929688 173.131958 6327.359863 175.112045 3724.580078 181.102142 3668.459961 182.109222 2408.909912 183.117035 14875.900391 184.16983 6545.470215 185.132523 14895.860352 187.112411 5110.459961 187.148285 4132.709961 191.106979 2272.689941 195.116852 4573.759766 197.132599 41019.078125 199.148438 16124.330078 200.164841 11859.730469 201.163666 3254.580078 209.13205 3974.52002 211.148026 12699.540039 213.163467 24840.5 215.143829 3660.629883 223.14827 5790.709961 225.128357 5482.779785 225.163742 8882.360352 227.144348 9874.370117 231.173721 2933.179932 235.148453 4452.370117 237.164062 4559.529785 239.143982 2789.209961 239.179169 22319.089844 241.159027 5984.819824 243.138336 13575.55957 245.154022 3571.830078 251.179245 5489.140137 253.158691 4075.5 253.195847 2904.929932 257.15448 2781.110107 257.189545 9363.490234 265.194794 2855.189941 277.195557 5219.040039 293.191376 3907.580078 293.226501 5474.970215 295.206299 4111.189941 300.325439 2508.419922 307.241669 41914.429688 317.226562 7788.220215 325.252106 16449.830078 328.265106 2179.879883 335.236481 35708.359375 343.263062 3135.459961 353.203552 3036.340088 353.247284 52752.589844 371.258789 8223.459961 389.266846 3488.159912 390.852692 2255.969971 422.342194 23433.759766 440.351868 33082.550781 458.362305 7290.080078 476.373444 494612.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273084 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_209.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273084 SCANS=1184 53.98452 1190.119995 54.686932 1369.900024 78.816856 1559.140015 80.208038 1565.47998 84.081596 6346.839844 86.097137 9020.200195 91.054832 23892.529297 95.04995 10366.620117 119.017082 1787.079956 119.049522 58527.78125 121.065041 4180.22998 122.112511 1706.540039 123.044357 92630.40625 129.10257 1441.949951 131.082672 1652.189941 136.075851 291903.375 146.257675 1587.02002 147.044205 53717.578125 160.07579 2751.870117 165.054749 262309.09375 172.075729 6317.720215 176.036453 2198.280029 182.081329 276893.46875 189.10379 2236.02002 200.071533 3494.840088 247.045044 2042.369995 259.373993 1945.040039 265.94696 1786.420044 289.119812 4453.819824 298.717651 1792.160034 299.105865 2060.01001 317.115814 15380.570312 346.176056 6492.620117 363.20343 4803.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273086 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_209.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273086 SCANS=1185 50.777721 1290.829956 53.498829 1087.530029 60.8834 1190.050049 62.23769 1263.430054 62.756519 1200.339966 66.812111 1111.839966 69.566437 1302.439941 79.125023 1251.589966 83.086067 1371.140015 88.112839 2939.73999 89.379494 1261.540039 91.054779 1762.469971 93.070488 4366.950195 100.536636 1355.380005 103.054939 1665.660034 121.065079 94229.039062 121.302803 1318.880005 130.06575 1539.27002 137.071976 1574.699951 138.091446 35074.089844 138.10141 2462.219971 146.024094 2663.649902 149.132874 2392.600098 156.138702 3803.689941 162.055664 6352.109863 174.055038 55545.011719 184.134155 4203.47998 188.034668 1867.550049 188.071533 6617.919922 213.256546 1528.719971 216.065567 17516.939453 234.076843 1862.76001 262.108154 3051.939941 283.611572 1838.060059 303.170013 8759.360352 304.227081 61655.75 349.23703 3158.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016273088 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_209.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273088 SCANS=1186 53.003441 1445.540039 64.879066 1298.150024 70.065971 115031.039062 72.081497 1256.380005 74.024277 3959.080078 81.026894 1302.560059 83.500511 1205.369995 84.081322 1783.439941 86.097076 2667.47998 89.498283 1211.119995 90.055809 7060.240234 91.058853 1859.569946 102.12838 1445.609985 105.000572 1647.699951 112.112244 1956.310059 116.071007 501477.84375 122.027359 13427.990234 130.065491 1703.959961 140.246002 1325.290039 151.973145 1538.97998 151.983521 9894.629883 172.043625 1679.300049 232.026108 3292.939941 266.576904 1479.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273091 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_209.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273091 SCANS=1187 50.777721 1290.829956 53.498829 1087.530029 60.8834 1190.050049 62.23769 1263.430054 62.756519 1200.339966 66.812111 1111.839966 69.566437 1302.439941 79.125023 1251.589966 83.086067 1371.140015 88.112839 2939.73999 89.379494 1261.540039 91.054779 1762.469971 93.070488 4366.950195 100.536636 1355.380005 103.054939 1665.660034 121.065079 94229.039062 121.302803 1318.880005 130.06575 1539.27002 137.071976 1574.699951 138.091446 35074.089844 138.10141 2462.219971 146.024094 2663.649902 149.132874 2392.600098 156.138702 3803.689941 162.055664 6352.109863 174.055038 55545.011719 184.134155 4203.47998 188.034668 1867.550049 188.071533 6617.919922 213.256546 1528.719971 216.065567 17516.939453 234.076843 1862.76001 262.108154 3051.939941 283.611572 1838.060059 303.170013 8759.360352 304.227081 61655.75 349.23703 3158.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016273093 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_209.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273093 SCANS=1188 55.812592 1609.449951 59.973289 1619.329956 69.597778 1812.130005 77.039818 6422.180176 79.054832 11606.919922 91.054497 12363.740234 93.07048 21869.5 95.049728 9926.120117 103.054718 131815.703125 105.045143 4261.939941 107.049583 38766.429688 118.065277 3142.25 120.081131 2879860.0 131.049316 87569.882812 148.076218 2651.909912 149.059921 79564.453125 149.983032 2046.810059 154.332611 1948.400024 164.9216 2855.27002 166.08638 1492099.125 167.070206 3023.75 254.630157 2075.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016273095 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_209.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273095 SCANS=1189 55.79015 1302.469971 85.66188 1477.640015 102.952003 1500.819946 157.122955 1372.560059 160.075607 2961.439941 188.068253 170629.1875 303.713043 1593.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016273097 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,31)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=HGYZFKYJVONTAL-JYLPGNDYSA-N PUBMED=AP_209.mzML:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273097 SCANS=1190 50.95015 1746.329956 51.78363 1392.079956 53.714581 1526.23999 67.055031 2286.570068 72.045197 14862.280273 81.070877 4136.379883 83.086212 2129.409912 93.070457 3066.620117 95.086082 5838.430176 105.070343 9480.639648 107.086037 7543.149902 109.101608 6289.939941 117.070717 2598.76001 119.086014 7069.740234 121.101593 6686.100098 128.107208 45427.058594 128.11618 3207.800049 129.070114 2275.909912 131.085739 6549.649902 133.101288 9821.889648 135.11644 2725.399902 142.123016 6388.140137 143.085815 12626.610352 145.101517 13889.419922 147.117157 11773.599609 149.132706 3590.01001 155.085693 3815.780029 157.101257 10679.040039 158.117188 10298.05957 159.117355 10729.330078 161.132599 5169.700195 169.101685 7416.069824 171.116943 5581.089844 173.13295 4429.720215 174.373062 1940.300049 183.117096 8208.240234 185.132812 7920.189941 187.110886 2628.659912 187.148926 2594.830078 195.116516 4162.509766 197.132721 29275.710938 199.149323 9425.80957 209.132751 3017.120117 211.148727 8804.410156 213.163788 16385.380859 223.149109 2775.649902 225.1642 7470.77002 227.143646 4864.580078 231.175095 3115.399902 235.148651 2400.77002 235.966492 1673.410034 237.163345 2672.139893 239.143463 2182.120117 239.179169 18150.800781 241.159866 2111.719971 243.137711 12220.849609 251.178955 3071.939941 257.152008 3285.209961 257.190735 7749.839844 272.200531 2598.76001 293.227264 5245.97998 295.204895 2768.870117 307.24173 24166.470703 311.238068 2513.850098 317.226196 6879.509766 325.253296 9490.849609 335.236572 21477.679688 353.246826 33944.019531 371.258667 5877.830078 380.294556 19255.460938 398.304657 18252.210938 416.313599 4441.259766 434.326569 524839.125 501.810608 2035.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016273100 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=NNOQPSRRXPOFDD-JYLPGNDYSA-N PUBMED=AP_209.mzML:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273100 SCANS=1191 50.95015 1746.329956 51.78363 1392.079956 53.714581 1526.23999 67.055031 2286.570068 72.045197 14862.280273 81.070877 4136.379883 83.086212 2129.409912 93.070457 3066.620117 95.086082 5838.430176 105.070343 9480.639648 107.086037 7543.149902 109.101608 6289.939941 117.070717 2598.76001 119.086014 7069.740234 121.101593 6686.100098 128.107208 45427.058594 128.11618 3207.800049 129.070114 2275.909912 131.085739 6549.649902 133.101288 9821.889648 135.11644 2725.399902 142.123016 6388.140137 143.085815 12626.610352 145.101517 13889.419922 147.117157 11773.599609 149.132706 3590.01001 155.085693 3815.780029 157.101257 10679.040039 158.117188 10298.05957 159.117355 10729.330078 161.132599 5169.700195 169.101685 7416.069824 171.116943 5581.089844 173.13295 4429.720215 174.373062 1940.300049 183.117096 8208.240234 185.132812 7920.189941 187.110886 2628.659912 187.148926 2594.830078 195.116516 4162.509766 197.132721 29275.710938 199.149323 9425.80957 209.132751 3017.120117 211.148727 8804.410156 213.163788 16385.380859 223.149109 2775.649902 225.1642 7470.77002 227.143646 4864.580078 231.175095 3115.399902 235.148651 2400.77002 235.966492 1673.410034 237.163345 2672.139893 239.143463 2182.120117 239.179169 18150.800781 241.159866 2111.719971 243.137711 12220.849609 251.178955 3071.939941 257.152008 3285.209961 257.190735 7749.839844 272.200531 2598.76001 293.227264 5245.97998 295.204895 2768.870117 307.24173 24166.470703 311.238068 2513.850098 317.226196 6879.509766 325.253296 9490.849609 335.236572 21477.679688 353.246826 33944.019531 371.258667 5877.830078 380.294556 19255.460938 398.304657 18252.210938 416.313599 4441.259766 434.326569 524839.125 501.810608 2035.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016273102 PEPMASS=507.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C30H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)31-28(25(2)3)29(34)32-24-21-22-26(32)30(35)36/h11-12,25-26,28H,4-10,13-24H2,1-3H3,(H,31,33)(H,35,36)/b12-11-/t26-,28-/m0/s1 INCHIAUX=GPRGFDVTFWZGSI-FBNHFGBFSA-N PUBMED=AP_209.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273102 SCANS=1192 60.897388 1579.319946 62.333519 2292.879883 70.921494 1518.839966 71.086357 2425.409912 76.495811 1741.839966 88.112793 20094.300781 92.545921 3971.76001 106.121391 1612.349976 107.085876 1779.189941 123.117317 2364.790039 128.036301 1684.420044 133.10173 3199.909912 134.170074 1851.890015 143.085526 2466.51001 145.101349 3624.030029 147.117325 2647.310059 151.540085 1691.48999 155.137451 1900.180054 157.101395 3552.709961 159.117279 3112.070068 170.154022 10162.5 173.132904 1943.819946 183.117722 3618.080078 197.13208 9280.599609 199.148193 4315.830078 200.164246 2693.679932 211.149429 3437.820068 213.164459 4451.259766 215.144623 2302.48999 225.165039 2931.639893 239.179474 4847.52002 243.13974 3984.169922 257.190125 2188.469971 307.240997 10230.910156 325.254181 4535.560059 335.237946 7419.240234 353.247101 11785.419922 371.258789 3038.570068 422.342529 7186.689941 440.350708 3327.850098 462.322937 2069.780029 476.373596 111003.40625 501.022583 1965.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016273104 PEPMASS=507.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C30H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)31-28(25(2)3)29(34)32-24-21-22-26(32)30(35)36/h11-12,25-26,28H,4-10,13-24H2,1-3H3,(H,31,33)(H,35,36)/b12-11-/t26-,28-/m0/s1 INCHIAUX=GPRGFDVTFWZGSI-FBNHFGBFSA-N PUBMED=AP_209.mzML:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273104 SCANS=1193 50.4086 1458.72998 55.167 1542.900024 59.286179 1862.560059 74.097198 20055.029297 84.528084 1614.459961 86.488876 1559.839966 92.554237 3527.030029 118.589256 2078.300049 132.489929 1787.22998 145.101547 2772.969971 147.116241 2712.899902 156.138168 5867.560059 157.100708 2144.629883 159.116623 2452.350098 162.491089 2149.129883 197.132965 3925.370117 199.14827 2201.909912 211.14801 2044.550049 224.548981 1734.849976 298.216919 1842.880005 307.241364 5429.359863 325.252594 2991.76001 335.239471 2848.090088 353.247131 5451.549805 408.326599 2535.870117 462.357605 93197.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016273106 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_209.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273106 SCANS=1194 52.19619 1494.880005 55.018799 6670.47998 73.02903 2349.77002 77.039581 1574.709961 87.044632 38147.199219 90.977043 4279.240234 94.065582 6608.629883 101.023773 4397.700195 105.555717 1533.829956 106.065514 6192.390137 107.389153 1566.810059 115.039337 25585.310547 115.075607 24301.869141 117.058983 1614.640015 117.070084 4317.22998 118.065262 4901.22998 120.044662 66819.273438 120.080902 3417.409912 124.42942 1911.280029 124.901123 1575.380005 130.065216 131683.203125 133.049469 7466.240234 143.070343 157550.40625 144.044373 7150.629883 144.072098 1822.530029 144.080795 65548.4375 146.06015 4639.97998 148.075638 272470.1875 154.065125 8751.070312 155.060104 2038.859985 158.060013 158035.59375 162.091263 198922.515625 166.699051 1735.77002 172.075577 117882.609375 174.054352 2652.219971 176.070435 5654.970215 190.086182 245189.984375 200.070572 152151.328125 200.090195 3786.02002 203.362259 1613.390015 216.948853 1756.73999 218.08107 394984.3125 225.90123 1580.969971 234.961426 3474.560059 236.12793 19961.439453 236.163574 2444.929932 246.112396 13488.80957 264.12326 3040.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016273108 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_209.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273108 SCANS=1195 68.149689 1520.25 69.070633 2598.360107 74.006767 1607.839966 86.097122 95485.539062 91.054916 30619.279297 92.547562 1977.26001 92.99472 1569.77002 95.049721 18502.660156 95.340553 1568.969971 103.054817 2266.689941 107.049728 2651.830078 112.111633 1518.290039 115.017731 1466.469971 117.691757 1655.140015 119.049507 75568.421875 121.064888 3555.949951 123.04435 122470.648438 132.092026 3138.97998 132.102112 82381.648438 136.075836 400331.1875 141.252502 1838.280029 144.013504 2593.77002 147.044144 55394.78125 165.054764 347252.9375 177.998703 1844.640015 182.081314 352644.9375 185.617325 1761.079956 192.032349 5740.959961 192.100494 1518.01001 194.047913 2101.459961 212.077087 2013.910034 227.597916 1506.849976 237.966034 1481.449951 268.263916 2499.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016273111 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_209.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273111 SCANS=1196 53.98452 1190.119995 54.686932 1369.900024 78.816856 1559.140015 80.208038 1565.47998 84.081596 6346.839844 86.097137 9020.200195 91.054832 23892.529297 95.04995 10366.620117 119.017082 1787.079956 119.049522 58527.78125 121.065041 4180.22998 122.112511 1706.540039 123.044357 92630.40625 129.10257 1441.949951 131.082672 1652.189941 136.075851 291903.375 146.257675 1587.02002 147.044205 53717.578125 160.07579 2751.870117 165.054749 262309.09375 172.075729 6317.720215 176.036453 2198.280029 182.081329 276893.46875 189.10379 2236.02002 200.071533 3494.840088 247.045044 2042.369995 259.373993 1945.040039 265.94696 1786.420044 289.119812 4453.819824 298.717651 1792.160034 299.105865 2060.01001 317.115814 15380.570312 346.176056 6492.620117 363.20343 4803.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273113 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_209.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273113 SCANS=1197 51.015499 1218.530029 53.01601 1247.689941 69.070862 6798.180176 73.956673 1242.199951 84.045303 2510.550049 86.097137 212691.0 92.317551 1251.609985 92.547371 3326.370117 94.496262 1297.069946 112.039848 3719.77002 129.138504 1479.939941 132.102127 227975.109375 140.034393 8410.889648 158.044907 16858.900391 165.633194 1317.219971 170.951736 1436.349976 218.092453 1408.040039 241.885056 1514.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016273115 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_209.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273115 SCANS=1198 57.693459 1412.72998 58.618061 1378.430054 67.930161 1273.76001 71.086258 3213.709961 71.215668 1392.650024 73.327827 1392.380005 84.464073 1556.77002 95.060951 6050.370117 99.081047 2349.47998 111.344582 1460.310059 120.011421 1917.900024 120.995781 3848.300049 122.027557 3995.580078 130.065384 3032.830078 136.087021 5420.649902 148.086548 3747.629883 151.983643 6311.600098 157.075134 2595.310059 160.075211 1843.319946 167.072617 2109.449951 171.092178 2765.179932 184.094711 2891.199951 190.097275 2694.590088 195.065048 2496.159912 197.080948 4286.27002 199.08754 3905.409912 207.078644 9013.080078 208.0737 5630.72998 208.089935 3179.27002 209.063812 2805.01001 209.082352 48278.769531 210.074173 2996.850098 211.085876 2140.610107 212.089554 5090.0 218.084518 30783.279297 219.090073 1740.189941 220.101059 2699.060059 222.102844 2263.399902 223.098007 124927.429688 224.105728 195004.78125 225.089462 3961.620117 226.091431 12955.269531 227.117966 1808.119995 234.102829 3651.699951 236.090469 5124.830078 236.14003 4824.339844 237.098953 6541.5 238.105408 16299.830078 240.085602 3979.73999 241.030975 9858.879883 245.12851 3740.459961 248.090042 5788.279785 253.117172 3765.909912 254.101257 3057.649902 255.093765 2181.370117 264.082031 2123.610107 264.109314 4025.820068 265.087708 3327.870117 265.116577 6153.02002 265.1427 2240.469971 266.099731 6154.319824 269.111511 1700.689941 275.100952 2840.76001 276.114075 3340.159912 281.113312 3250.540039 282.119507 5705.779785 283.128235 8016.0 293.109131 5598.859863 293.139709 10843.230469 295.126892 2688.110107 303.094971 5039.069824 311.085114 7486.189941 311.120789 13223.070312 311.15155 13820.679688 321.10611 16172.389648 339.116425 532604.3125 339.181427 415054.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273118 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_209.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273118 SCANS=1199 62.60144 1264.97998 65.258133 1455.869995 72.711243 1188.119995 86.466568 1479.300049 91.054718 4511.459961 93.97187 1439.380005 95.049423 1631.819946 99.044189 2756.120117 119.049728 10495.049805 121.065376 2439.280029 123.044487 15728.450195 129.138733 2358.419922 133.44075 1472.599976 136.07579 49526.289062 141.487442 1582.300049 147.044342 9115.790039 165.054718 36893.308594 182.081207 40905.148438 184.004471 3269.639893 187.027847 2311.149902 192.033218 4558.049805 194.049072 6020.060059 200.037979 2252.699951 201.044083 2457.72998 210.044067 3552.340088 212.037598 1741.219971 212.059448 4287.189941 218.047607 2789.699951 220.028137 1730.709961 224.023788 1834.449951 238.038605 13692.759766 241.029358 1834.48999 256.049561 23991.390625 266.033478 9269.099609 284.043152 2167.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016273119 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_209.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273119 SCANS=1200 51.015499 1218.530029 53.01601 1247.689941 69.070862 6798.180176 73.956673 1242.199951 84.045303 2510.550049 86.097137 212691.0 92.317551 1251.609985 92.547371 3326.370117 94.496262 1297.069946 112.039848 3719.77002 129.138504 1479.939941 132.102127 227975.109375 140.034393 8410.889648 158.044907 16858.900391 165.633194 1317.219971 170.951736 1436.349976 218.092453 1408.040039 241.885056 1514.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016273122 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_209.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273122 SCANS=1201 53.98452 1190.119995 54.686932 1369.900024 78.816856 1559.140015 80.208038 1565.47998 84.081596 6346.839844 86.097137 9020.200195 91.054832 23892.529297 95.04995 10366.620117 119.017082 1787.079956 119.049522 58527.78125 121.065041 4180.22998 122.112511 1706.540039 123.044357 92630.40625 129.10257 1441.949951 131.082672 1652.189941 136.075851 291903.375 146.257675 1587.02002 147.044205 53717.578125 160.07579 2751.870117 165.054749 262309.09375 172.075729 6317.720215 176.036453 2198.280029 182.081329 276893.46875 189.10379 2236.02002 200.071533 3494.840088 247.045044 2042.369995 259.373993 1945.040039 265.94696 1786.420044 289.119812 4453.819824 298.717651 1792.160034 299.105865 2060.01001 317.115814 15380.570312 346.176056 6492.620117 363.20343 4803.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273124 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_209.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273124 SCANS=1202 62.60144 1264.97998 65.258133 1455.869995 72.711243 1188.119995 86.466568 1479.300049 91.054718 4511.459961 93.97187 1439.380005 95.049423 1631.819946 99.044189 2756.120117 119.049728 10495.049805 121.065376 2439.280029 123.044487 15728.450195 129.138733 2358.419922 133.44075 1472.599976 136.07579 49526.289062 141.487442 1582.300049 147.044342 9115.790039 165.054718 36893.308594 182.081207 40905.148438 184.004471 3269.639893 187.027847 2311.149902 192.033218 4558.049805 194.049072 6020.060059 200.037979 2252.699951 201.044083 2457.72998 210.044067 3552.340088 212.037598 1741.219971 212.059448 4287.189941 218.047607 2789.699951 220.028137 1730.709961 224.023788 1834.449951 238.038605 13692.759766 241.029358 1834.48999 256.049561 23991.390625 266.033478 9269.099609 284.043152 2167.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016273126 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_209.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273126 SCANS=1203 52.19619 1494.880005 55.018799 6670.47998 73.02903 2349.77002 77.039581 1574.709961 87.044632 38147.199219 90.977043 4279.240234 94.065582 6608.629883 101.023773 4397.700195 105.555717 1533.829956 106.065514 6192.390137 107.389153 1566.810059 115.039337 25585.310547 115.075607 24301.869141 117.058983 1614.640015 117.070084 4317.22998 118.065262 4901.22998 120.044662 66819.273438 120.080902 3417.409912 124.42942 1911.280029 124.901123 1575.380005 130.065216 131683.203125 133.049469 7466.240234 143.070343 157550.40625 144.044373 7150.629883 144.072098 1822.530029 144.080795 65548.4375 146.06015 4639.97998 148.075638 272470.1875 154.065125 8751.070312 155.060104 2038.859985 158.060013 158035.59375 162.091263 198922.515625 166.699051 1735.77002 172.075577 117882.609375 174.054352 2652.219971 176.070435 5654.970215 190.086182 245189.984375 200.070572 152151.328125 200.090195 3786.02002 203.362259 1613.390015 216.948853 1756.73999 218.08107 394984.3125 225.90123 1580.969971 234.961426 3474.560059 236.12793 19961.439453 236.163574 2444.929932 246.112396 13488.80957 264.12326 3040.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016273128 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_209.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273128 SCANS=1204 51.015499 1218.530029 53.01601 1247.689941 69.070862 6798.180176 73.956673 1242.199951 84.045303 2510.550049 86.097137 212691.0 92.317551 1251.609985 92.547371 3326.370117 94.496262 1297.069946 112.039848 3719.77002 129.138504 1479.939941 132.102127 227975.109375 140.034393 8410.889648 158.044907 16858.900391 165.633194 1317.219971 170.951736 1436.349976 218.092453 1408.040039 241.885056 1514.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016273130 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_209.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273130 SCANS=1205 55.812592 1609.449951 59.973289 1619.329956 69.597778 1812.130005 77.039818 6422.180176 79.054832 11606.919922 91.054497 12363.740234 93.07048 21869.5 95.049728 9926.120117 103.054718 131815.703125 105.045143 4261.939941 107.049583 38766.429688 118.065277 3142.25 120.081131 2879860.0 131.049316 87569.882812 148.076218 2651.909912 149.059921 79564.453125 149.983032 2046.810059 154.332611 1948.400024 164.9216 2855.27002 166.08638 1492099.125 167.070206 3023.75 254.630157 2075.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016273132 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_209.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273132 SCANS=1206 55.79015 1302.469971 85.66188 1477.640015 102.952003 1500.819946 157.122955 1372.560059 160.075607 2961.439941 188.068253 170629.1875 303.713043 1593.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016273134 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-phenylalanine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)21-16(19(25)20-14-18(23)24)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1 INCHIAUX=VCMDJQPNZSOWKO-INIZCTEOSA-N PUBMED=AP_209.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273134 SCANS=1207 50.777721 1290.829956 53.498829 1087.530029 60.8834 1190.050049 62.23769 1263.430054 62.756519 1200.339966 66.812111 1111.839966 69.566437 1302.439941 79.125023 1251.589966 83.086067 1371.140015 88.112839 2939.73999 89.379494 1261.540039 91.054779 1762.469971 93.070488 4366.950195 100.536636 1355.380005 103.054939 1665.660034 121.065079 94229.039062 121.302803 1318.880005 130.06575 1539.27002 137.071976 1574.699951 138.091446 35074.089844 138.10141 2462.219971 146.024094 2663.649902 149.132874 2392.600098 156.138702 3803.689941 162.055664 6352.109863 174.055038 55545.011719 184.134155 4203.47998 188.034668 1867.550049 188.071533 6617.919922 213.256546 1528.719971 216.065567 17516.939453 234.076843 1862.76001 262.108154 3051.939941 283.611572 1838.060059 303.170013 8759.360352 304.227081 61655.75 349.23703 3158.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016273137 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_209.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273137 SCANS=1208 53.003441 1445.540039 64.879066 1298.150024 70.065971 115031.039062 72.081497 1256.380005 74.024277 3959.080078 81.026894 1302.560059 83.500511 1205.369995 84.081322 1783.439941 86.097076 2667.47998 89.498283 1211.119995 90.055809 7060.240234 91.058853 1859.569946 102.12838 1445.609985 105.000572 1647.699951 112.112244 1956.310059 116.071007 501477.84375 122.027359 13427.990234 130.065491 1703.959961 140.246002 1325.290039 151.973145 1538.97998 151.983521 9894.629883 172.043625 1679.300049 232.026108 3292.939941 266.576904 1479.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273139 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_209.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273139 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273139 SCANS=1209 68.149689 1520.25 69.070633 2598.360107 74.006767 1607.839966 86.097122 95485.539062 91.054916 30619.279297 92.547562 1977.26001 92.99472 1569.77002 95.049721 18502.660156 95.340553 1568.969971 103.054817 2266.689941 107.049728 2651.830078 112.111633 1518.290039 115.017731 1466.469971 117.691757 1655.140015 119.049507 75568.421875 121.064888 3555.949951 123.04435 122470.648438 132.092026 3138.97998 132.102112 82381.648438 136.075836 400331.1875 141.252502 1838.280029 144.013504 2593.77002 147.044144 55394.78125 165.054764 347252.9375 177.998703 1844.640015 182.081314 352644.9375 185.617325 1761.079956 192.032349 5740.959961 192.100494 1518.01001 194.047913 2101.459961 212.077087 2013.910034 227.597916 1506.849976 237.966034 1481.449951 268.263916 2499.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016273141 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_209.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273141 SCANS=1210 51.41201 1129.410034 56.047668 3023.75 56.05043 54870.460938 58.346958 1170.560059 61.011551 29787.539062 61.617569 1370.829956 66.60746 1291.439941 72.081619 2162.27002 74.024437 4884.279785 74.06076 5474.100098 81.274406 1396.550049 84.045097 4213.180176 84.081497 4004.51001 85.028923 3289.26001 86.096947 3038.060059 87.026947 13309.139648 90.40786 1501.040039 95.061333 2149.850098 96.173508 1398.140015 102.055443 40948.949219 104.053352 251424.484375 108.353943 1473.52002 112.087212 1720.099976 112.112389 4265.72998 133.031967 281040.03125 138.102783 3229.030029 140.034103 4462.529785 141.71254 1436.349976 150.058472 585695.125 158.044769 5860.100098 162.091248 2431.389893 165.460098 1694.27002 168.058929 10456.950195 186.069656 6468.930176 194.048492 2702.350098 213.096695 2064.949951 238.038895 2311.01001 256.049286 2752.939941 307.162598 3289.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016273143 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_209.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273143 SCANS=1211 57.693459 1412.72998 58.618061 1378.430054 67.930161 1273.76001 71.086258 3213.709961 71.215668 1392.650024 73.327827 1392.380005 84.464073 1556.77002 95.060951 6050.370117 99.081047 2349.47998 111.344582 1460.310059 120.011421 1917.900024 120.995781 3848.300049 122.027557 3995.580078 130.065384 3032.830078 136.087021 5420.649902 148.086548 3747.629883 151.983643 6311.600098 157.075134 2595.310059 160.075211 1843.319946 167.072617 2109.449951 171.092178 2765.179932 184.094711 2891.199951 190.097275 2694.590088 195.065048 2496.159912 197.080948 4286.27002 199.08754 3905.409912 207.078644 9013.080078 208.0737 5630.72998 208.089935 3179.27002 209.063812 2805.01001 209.082352 48278.769531 210.074173 2996.850098 211.085876 2140.610107 212.089554 5090.0 218.084518 30783.279297 219.090073 1740.189941 220.101059 2699.060059 222.102844 2263.399902 223.098007 124927.429688 224.105728 195004.78125 225.089462 3961.620117 226.091431 12955.269531 227.117966 1808.119995 234.102829 3651.699951 236.090469 5124.830078 236.14003 4824.339844 237.098953 6541.5 238.105408 16299.830078 240.085602 3979.73999 241.030975 9858.879883 245.12851 3740.459961 248.090042 5788.279785 253.117172 3765.909912 254.101257 3057.649902 255.093765 2181.370117 264.082031 2123.610107 264.109314 4025.820068 265.087708 3327.870117 265.116577 6153.02002 265.1427 2240.469971 266.099731 6154.319824 269.111511 1700.689941 275.100952 2840.76001 276.114075 3340.159912 281.113312 3250.540039 282.119507 5705.779785 283.128235 8016.0 293.109131 5598.859863 293.139709 10843.230469 295.126892 2688.110107 303.094971 5039.069824 311.085114 7486.189941 311.120789 13223.070312 311.15155 13820.679688 321.10611 16172.389648 339.116425 532604.3125 339.181427 415054.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273145 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_209.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273145 SCANS=1212 51.41201 1129.410034 56.047668 3023.75 56.05043 54870.460938 58.346958 1170.560059 61.011551 29787.539062 61.617569 1370.829956 66.60746 1291.439941 72.081619 2162.27002 74.024437 4884.279785 74.06076 5474.100098 81.274406 1396.550049 84.045097 4213.180176 84.081497 4004.51001 85.028923 3289.26001 86.096947 3038.060059 87.026947 13309.139648 90.40786 1501.040039 95.061333 2149.850098 96.173508 1398.140015 102.055443 40948.949219 104.053352 251424.484375 108.353943 1473.52002 112.087212 1720.099976 112.112389 4265.72998 133.031967 281040.03125 138.102783 3229.030029 140.034103 4462.529785 141.71254 1436.349976 150.058472 585695.125 158.044769 5860.100098 162.091248 2431.389893 165.460098 1694.27002 168.058929 10456.950195 186.069656 6468.930176 194.048492 2702.350098 213.096695 2064.949951 238.038895 2311.01001 256.049286 2752.939941 307.162598 3289.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016273147 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBENHHHUKSESFB-ZZMAAMMKSA-N PUBMED=AP_209.mzML:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273147 SCANS=1213 60.473221 1609.869995 64.553421 1733.0 66.261269 1919.550049 67.054947 2736.550049 68.85537 2108.379883 71.086342 2818.330078 74.706528 1866.75 81.070396 5006.890137 84.808167 2388.899902 85.028877 4332.149902 87.044746 5969.040039 89.060364 140645.59375 90.063721 25507.460938 90.068817 3678.580078 95.086113 6894.899902 97.101646 2228.01001 102.3368 1996.48999 103.039482 19106.220703 107.070541 11298.490234 109.101372 3928.459961 117.070343 7976.299805 120.030586 1882.589966 121.100273 1964.290039 130.065369 5405.200195 130.086136 7576.839844 131.08963 1895.719971 132.081055 7787.149902 133.086044 145123.234375 134.089371 38446.511719 135.116653 2784.379883 143.073212 8628.769531 144.080856 1014646.8125 145.083878 3003.469971 151.09671 2769.540039 155.060471 3156.830078 156.080688 3137.129883 158.060303 2650.840088 159.092026 3370.02002 161.10733 127907.617188 177.112 40690.101562 178.11586 16801.789062 195.12413 3184.780029 221.138718 4613.939941 222.141876 3594.360107 239.149261 7767.040039 240.152771 4110.799805 245.224442 3444.370117 283.174713 6390.629883 284.179565 3744.800049 298.809601 2122.459961 327.20163 34977.660156 328.20462 42140.5 328.241364 3414.47998 406.310272 14383.389648 408.325867 22268.029297 423.336731 45773.121094 425.352692 127599.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016273149 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_209.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273149 SCANS=1214 51.41201 1129.410034 56.047668 3023.75 56.05043 54870.460938 58.346958 1170.560059 61.011551 29787.539062 61.617569 1370.829956 66.60746 1291.439941 72.081619 2162.27002 74.024437 4884.279785 74.06076 5474.100098 81.274406 1396.550049 84.045097 4213.180176 84.081497 4004.51001 85.028923 3289.26001 86.096947 3038.060059 87.026947 13309.139648 90.40786 1501.040039 95.061333 2149.850098 96.173508 1398.140015 102.055443 40948.949219 104.053352 251424.484375 108.353943 1473.52002 112.087212 1720.099976 112.112389 4265.72998 133.031967 281040.03125 138.102783 3229.030029 140.034103 4462.529785 141.71254 1436.349976 150.058472 585695.125 158.044769 5860.100098 162.091248 2431.389893 165.460098 1694.27002 168.058929 10456.950195 186.069656 6468.930176 194.048492 2702.350098 213.096695 2064.949951 238.038895 2311.01001 256.049286 2752.939941 307.162598 3289.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016273152 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_209.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273152 SCANS=1215 51.015499 1218.530029 53.01601 1247.689941 69.070862 6798.180176 73.956673 1242.199951 84.045303 2510.550049 86.097137 212691.0 92.317551 1251.609985 92.547371 3326.370117 94.496262 1297.069946 112.039848 3719.77002 129.138504 1479.939941 132.102127 227975.109375 140.034393 8410.889648 158.044907 16858.900391 165.633194 1317.219971 170.951736 1436.349976 218.092453 1408.040039 241.885056 1514.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016273154 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_209.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273154 SCANS=1216 68.149689 1520.25 69.070633 2598.360107 74.006767 1607.839966 86.097122 95485.539062 91.054916 30619.279297 92.547562 1977.26001 92.99472 1569.77002 95.049721 18502.660156 95.340553 1568.969971 103.054817 2266.689941 107.049728 2651.830078 112.111633 1518.290039 115.017731 1466.469971 117.691757 1655.140015 119.049507 75568.421875 121.064888 3555.949951 123.04435 122470.648438 132.092026 3138.97998 132.102112 82381.648438 136.075836 400331.1875 141.252502 1838.280029 144.013504 2593.77002 147.044144 55394.78125 165.054764 347252.9375 177.998703 1844.640015 182.081314 352644.9375 185.617325 1761.079956 192.032349 5740.959961 192.100494 1518.01001 194.047913 2101.459961 212.077087 2013.910034 227.597916 1506.849976 237.966034 1481.449951 268.263916 2499.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016273156 PEPMASS=521.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h12-13,26-27,29H,4-11,14-25H2,1-3H3,(H,32,35)(H,36,37)/b13-12-/t26-,27-,29-/m0/s1 INCHIAUX=UONGOBZVTWXFBQ-GEONEBJISA-N PUBMED=AP_209.mzML:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273156 SCANS=1217 50.950432 1755.910034 51.962212 1632.72998 53.560421 1577.439941 71.08638 14361.730469 79.054688 2336.899902 79.793221 1759.0 81.070534 5124.939941 81.511101 1714.459961 83.255173 1995.119995 85.06562 2802.909912 86.097061 3019.810059 88.112732 118299.492188 91.054916 2337.639893 93.070473 8181.279785 95.086037 8523.599609 105.070488 12470.05957 107.086151 11385.469727 109.101433 6962.700195 109.384422 2017.75 117.070099 3850.469971 121.101227 5749.0 123.116257 2468.100098 129.070129 3202.699951 131.085205 11607.150391 133.101318 12986.030273 135.116974 5271.140137 139.074844 2065.870117 141.070038 2718.320068 143.085693 15834.360352 145.101227 24531.550781 147.116409 17016.289062 149.096909 2814.02002 149.132736 6221.879883 155.085571 7405.129883 155.305099 2375.129883 157.101364 18715.029297 159.116898 17730.830078 161.132507 9419.620117 169.101486 8991.070312 170.139175 2849.370117 170.153931 54627.960938 171.116669 12638.929688 173.131958 6327.359863 175.112045 3724.580078 181.102142 3668.459961 182.109222 2408.909912 183.117035 14875.900391 184.16983 6545.470215 185.132523 14895.860352 187.112411 5110.459961 187.148285 4132.709961 191.106979 2272.689941 195.116852 4573.759766 197.132599 41019.078125 199.148438 16124.330078 200.164841 11859.730469 201.163666 3254.580078 209.13205 3974.52002 211.148026 12699.540039 213.163467 24840.5 215.143829 3660.629883 223.14827 5790.709961 225.128357 5482.779785 225.163742 8882.360352 227.144348 9874.370117 231.173721 2933.179932 235.148453 4452.370117 237.164062 4559.529785 239.143982 2789.209961 239.179169 22319.089844 241.159027 5984.819824 243.138336 13575.55957 245.154022 3571.830078 251.179245 5489.140137 253.158691 4075.5 253.195847 2904.929932 257.15448 2781.110107 257.189545 9363.490234 265.194794 2855.189941 277.195557 5219.040039 293.191376 3907.580078 293.226501 5474.970215 295.206299 4111.189941 300.325439 2508.419922 307.241669 41914.429688 317.226562 7788.220215 325.252106 16449.830078 328.265106 2179.879883 335.236481 35708.359375 343.263062 3135.459961 353.203552 3036.340088 353.247284 52752.589844 371.258789 8223.459961 389.266846 3488.159912 390.852692 2255.969971 422.342194 23433.759766 440.351868 33082.550781 458.362305 7290.080078 476.373444 494612.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273158 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_209.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273158 SCANS=1218 51.41201 1129.410034 56.047668 3023.75 56.05043 54870.460938 58.346958 1170.560059 61.011551 29787.539062 61.617569 1370.829956 66.60746 1291.439941 72.081619 2162.27002 74.024437 4884.279785 74.06076 5474.100098 81.274406 1396.550049 84.045097 4213.180176 84.081497 4004.51001 85.028923 3289.26001 86.096947 3038.060059 87.026947 13309.139648 90.40786 1501.040039 95.061333 2149.850098 96.173508 1398.140015 102.055443 40948.949219 104.053352 251424.484375 108.353943 1473.52002 112.087212 1720.099976 112.112389 4265.72998 133.031967 281040.03125 138.102783 3229.030029 140.034103 4462.529785 141.71254 1436.349976 150.058472 585695.125 158.044769 5860.100098 162.091248 2431.389893 165.460098 1694.27002 168.058929 10456.950195 186.069656 6468.930176 194.048492 2702.350098 213.096695 2064.949951 238.038895 2311.01001 256.049286 2752.939941 307.162598 3289.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016273160 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_209.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273160 SCANS=1219 68.149689 1520.25 69.070633 2598.360107 74.006767 1607.839966 86.097122 95485.539062 91.054916 30619.279297 92.547562 1977.26001 92.99472 1569.77002 95.049721 18502.660156 95.340553 1568.969971 103.054817 2266.689941 107.049728 2651.830078 112.111633 1518.290039 115.017731 1466.469971 117.691757 1655.140015 119.049507 75568.421875 121.064888 3555.949951 123.04435 122470.648438 132.092026 3138.97998 132.102112 82381.648438 136.075836 400331.1875 141.252502 1838.280029 144.013504 2593.77002 147.044144 55394.78125 165.054764 347252.9375 177.998703 1844.640015 182.081314 352644.9375 185.617325 1761.079956 192.032349 5740.959961 192.100494 1518.01001 194.047913 2101.459961 212.077087 2013.910034 227.597916 1506.849976 237.966034 1481.449951 268.263916 2499.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016273162 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)20-14-18(23)21-16(19(24)25)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=WFADRWVXQWSRHO-INIZCTEOSA-N PUBMED=AP_209.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273162 SCANS=1220 50.777721 1290.829956 53.498829 1087.530029 60.8834 1190.050049 62.23769 1263.430054 62.756519 1200.339966 66.812111 1111.839966 69.566437 1302.439941 79.125023 1251.589966 83.086067 1371.140015 88.112839 2939.73999 89.379494 1261.540039 91.054779 1762.469971 93.070488 4366.950195 100.536636 1355.380005 103.054939 1665.660034 121.065079 94229.039062 121.302803 1318.880005 130.06575 1539.27002 137.071976 1574.699951 138.091446 35074.089844 138.10141 2462.219971 146.024094 2663.649902 149.132874 2392.600098 156.138702 3803.689941 162.055664 6352.109863 174.055038 55545.011719 184.134155 4203.47998 188.034668 1867.550049 188.071533 6617.919922 213.256546 1528.719971 216.065567 17516.939453 234.076843 1862.76001 262.108154 3051.939941 283.611572 1838.060059 303.170013 8759.360352 304.227081 61655.75 349.23703 3158.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016273164 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_209.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273164 SCANS=1221 51.41201 1129.410034 56.047668 3023.75 56.05043 54870.460938 58.346958 1170.560059 61.011551 29787.539062 61.617569 1370.829956 66.60746 1291.439941 72.081619 2162.27002 74.024437 4884.279785 74.06076 5474.100098 81.274406 1396.550049 84.045097 4213.180176 84.081497 4004.51001 85.028923 3289.26001 86.096947 3038.060059 87.026947 13309.139648 90.40786 1501.040039 95.061333 2149.850098 96.173508 1398.140015 102.055443 40948.949219 104.053352 251424.484375 108.353943 1473.52002 112.087212 1720.099976 112.112389 4265.72998 133.031967 281040.03125 138.102783 3229.030029 140.034103 4462.529785 141.71254 1436.349976 150.058472 585695.125 158.044769 5860.100098 162.091248 2431.389893 165.460098 1694.27002 168.058929 10456.950195 186.069656 6468.930176 194.048492 2702.350098 213.096695 2064.949951 238.038895 2311.01001 256.049286 2752.939941 307.162598 3289.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016273167 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_209.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273167 SCANS=1222 55.812592 1609.449951 59.973289 1619.329956 69.597778 1812.130005 77.039818 6422.180176 79.054832 11606.919922 91.054497 12363.740234 93.07048 21869.5 95.049728 9926.120117 103.054718 131815.703125 105.045143 4261.939941 107.049583 38766.429688 118.065277 3142.25 120.081131 2879860.0 131.049316 87569.882812 148.076218 2651.909912 149.059921 79564.453125 149.983032 2046.810059 154.332611 1948.400024 164.9216 2855.27002 166.08638 1492099.125 167.070206 3023.75 254.630157 2075.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016273169 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_209.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273169 SCANS=1223 55.79015 1302.469971 85.66188 1477.640015 102.952003 1500.819946 157.122955 1372.560059 160.075607 2961.439941 188.068253 170629.1875 303.713043 1593.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016273171 PEPMASS=507.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)32-24-21-22-26(32)29(34)31-28(25(2)3)30(35)36/h11-12,25-26,28H,4-10,13-24H2,1-3H3,(H,31,34)(H,35,36)/b12-11-/t26-,28-/m0/s1 INCHIAUX=GRTBUUGSDMJRCY-FBNHFGBFSA-N PUBMED=AP_209.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273171 SCANS=1224 60.897388 1579.319946 62.333519 2292.879883 70.921494 1518.839966 71.086357 2425.409912 76.495811 1741.839966 88.112793 20094.300781 92.545921 3971.76001 106.121391 1612.349976 107.085876 1779.189941 123.117317 2364.790039 128.036301 1684.420044 133.10173 3199.909912 134.170074 1851.890015 143.085526 2466.51001 145.101349 3624.030029 147.117325 2647.310059 151.540085 1691.48999 155.137451 1900.180054 157.101395 3552.709961 159.117279 3112.070068 170.154022 10162.5 173.132904 1943.819946 183.117722 3618.080078 197.13208 9280.599609 199.148193 4315.830078 200.164246 2693.679932 211.149429 3437.820068 213.164459 4451.259766 215.144623 2302.48999 225.165039 2931.639893 239.179474 4847.52002 243.13974 3984.169922 257.190125 2188.469971 307.240997 10230.910156 325.254181 4535.560059 335.237946 7419.240234 353.247101 11785.419922 371.258789 3038.570068 422.342529 7186.689941 440.350708 3327.850098 462.322937 2069.780029 476.373596 111003.40625 501.022583 1965.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016273173 PEPMASS=507.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)32-24-21-22-26(32)29(34)31-28(25(2)3)30(35)36/h11-12,25-26,28H,4-10,13-24H2,1-3H3,(H,31,34)(H,35,36)/b12-11-/t26-,28-/m0/s1 INCHIAUX=GRTBUUGSDMJRCY-FBNHFGBFSA-N PUBMED=AP_209.mzML:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273173 SCANS=1225 50.4086 1458.72998 55.167 1542.900024 59.286179 1862.560059 74.097198 20055.029297 84.528084 1614.459961 86.488876 1559.839966 92.554237 3527.030029 118.589256 2078.300049 132.489929 1787.22998 145.101547 2772.969971 147.116241 2712.899902 156.138168 5867.560059 157.100708 2144.629883 159.116623 2452.350098 162.491089 2149.129883 197.132965 3925.370117 199.14827 2201.909912 211.14801 2044.550049 224.548981 1734.849976 298.216919 1842.880005 307.241364 5429.359863 325.252594 2991.76001 335.239471 2848.090088 353.247131 5451.549805 408.326599 2535.870117 462.357605 93197.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016273175 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_209.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273175 SCANS=1226 68.149689 1520.25 69.070633 2598.360107 74.006767 1607.839966 86.097122 95485.539062 91.054916 30619.279297 92.547562 1977.26001 92.99472 1569.77002 95.049721 18502.660156 95.340553 1568.969971 103.054817 2266.689941 107.049728 2651.830078 112.111633 1518.290039 115.017731 1466.469971 117.691757 1655.140015 119.049507 75568.421875 121.064888 3555.949951 123.04435 122470.648438 132.092026 3138.97998 132.102112 82381.648438 136.075836 400331.1875 141.252502 1838.280029 144.013504 2593.77002 147.044144 55394.78125 165.054764 347252.9375 177.998703 1844.640015 182.081314 352644.9375 185.617325 1761.079956 192.032349 5740.959961 192.100494 1518.01001 194.047913 2101.459961 212.077087 2013.910034 227.597916 1506.849976 237.966034 1481.449951 268.263916 2499.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016273178 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_209.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273178 SCANS=1227 53.003441 1445.540039 64.879066 1298.150024 70.065971 115031.039062 72.081497 1256.380005 74.024277 3959.080078 81.026894 1302.560059 83.500511 1205.369995 84.081322 1783.439941 86.097076 2667.47998 89.498283 1211.119995 90.055809 7060.240234 91.058853 1859.569946 102.12838 1445.609985 105.000572 1647.699951 112.112244 1956.310059 116.071007 501477.84375 122.027359 13427.990234 130.065491 1703.959961 140.246002 1325.290039 151.973145 1538.97998 151.983521 9894.629883 172.043625 1679.300049 232.026108 3292.939941 266.576904 1479.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273180 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_209.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273180 SCANS=1228 57.693459 1412.72998 58.618061 1378.430054 67.930161 1273.76001 71.086258 3213.709961 71.215668 1392.650024 73.327827 1392.380005 84.464073 1556.77002 95.060951 6050.370117 99.081047 2349.47998 111.344582 1460.310059 120.011421 1917.900024 120.995781 3848.300049 122.027557 3995.580078 130.065384 3032.830078 136.087021 5420.649902 148.086548 3747.629883 151.983643 6311.600098 157.075134 2595.310059 160.075211 1843.319946 167.072617 2109.449951 171.092178 2765.179932 184.094711 2891.199951 190.097275 2694.590088 195.065048 2496.159912 197.080948 4286.27002 199.08754 3905.409912 207.078644 9013.080078 208.0737 5630.72998 208.089935 3179.27002 209.063812 2805.01001 209.082352 48278.769531 210.074173 2996.850098 211.085876 2140.610107 212.089554 5090.0 218.084518 30783.279297 219.090073 1740.189941 220.101059 2699.060059 222.102844 2263.399902 223.098007 124927.429688 224.105728 195004.78125 225.089462 3961.620117 226.091431 12955.269531 227.117966 1808.119995 234.102829 3651.699951 236.090469 5124.830078 236.14003 4824.339844 237.098953 6541.5 238.105408 16299.830078 240.085602 3979.73999 241.030975 9858.879883 245.12851 3740.459961 248.090042 5788.279785 253.117172 3765.909912 254.101257 3057.649902 255.093765 2181.370117 264.082031 2123.610107 264.109314 4025.820068 265.087708 3327.870117 265.116577 6153.02002 265.1427 2240.469971 266.099731 6154.319824 269.111511 1700.689941 275.100952 2840.76001 276.114075 3340.159912 281.113312 3250.540039 282.119507 5705.779785 283.128235 8016.0 293.109131 5598.859863 293.139709 10843.230469 295.126892 2688.110107 303.094971 5039.069824 311.085114 7486.189941 311.120789 13223.070312 311.15155 13820.679688 321.10611 16172.389648 339.116425 532604.3125 339.181427 415054.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273182 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_209.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273182 SCANS=1229 54.126629 1174.920044 55.055168 7968.200195 57.070808 20147.089844 64.894028 1299.829956 70.065804 2389.530029 78.670914 1619.0 81.070412 1776.310059 83.086166 10479.639648 88.112762 1755.969971 91.054604 1607.420044 92.546898 2728.97998 98.984863 9737.540039 101.096581 17348.740234 108.960518 1647.599976 116.071091 7868.319824 116.680038 1427.670044 116.995461 1688.359985 117.074417 1774.390015 124.999748 2695.169922 129.102463 3064.199951 143.010376 9276.089844 144.080917 36772.761719 145.083832 2001.839966 161.107513 3297.949951 199.07309 55403.898438 214.21785 3885.879883 243.099487 1658.310059 299.162567 12441.80957 328.348877 3115.560059 329.352051 2229.679932 381.320587 2778.330078 399.240387 2202.01001 399.379211 3394.610107 399.429962 55578.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016273184 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_209.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273184 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273184 SCANS=1230 54.126629 1174.920044 55.055168 7968.200195 57.070808 20147.089844 64.894028 1299.829956 70.065804 2389.530029 78.670914 1619.0 81.070412 1776.310059 83.086166 10479.639648 88.112762 1755.969971 91.054604 1607.420044 92.546898 2728.97998 98.984863 9737.540039 101.096581 17348.740234 108.960518 1647.599976 116.071091 7868.319824 116.680038 1427.670044 116.995461 1688.359985 117.074417 1774.390015 124.999748 2695.169922 129.102463 3064.199951 143.010376 9276.089844 144.080917 36772.761719 145.083832 2001.839966 161.107513 3297.949951 199.07309 55403.898438 214.21785 3885.879883 243.099487 1658.310059 299.162567 12441.80957 328.348877 3115.560059 329.352051 2229.679932 381.320587 2778.330078 399.240387 2202.01001 399.379211 3394.610107 399.429962 55578.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016273186 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_209.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273186 SCANS=1231 55.812592 1609.449951 59.973289 1619.329956 69.597778 1812.130005 77.039818 6422.180176 79.054832 11606.919922 91.054497 12363.740234 93.07048 21869.5 95.049728 9926.120117 103.054718 131815.703125 105.045143 4261.939941 107.049583 38766.429688 118.065277 3142.25 120.081131 2879860.0 131.049316 87569.882812 148.076218 2651.909912 149.059921 79564.453125 149.983032 2046.810059 154.332611 1948.400024 164.9216 2855.27002 166.08638 1492099.125 167.070206 3023.75 254.630157 2075.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016273188 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_209.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273188 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273188 SCANS=1232 55.79015 1302.469971 85.66188 1477.640015 102.952003 1500.819946 157.122955 1372.560059 160.075607 2961.439941 188.068253 170629.1875 303.713043 1593.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016273190 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_209.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273190 SCANS=1233 51.015499 1218.530029 53.01601 1247.689941 69.070862 6798.180176 73.956673 1242.199951 84.045303 2510.550049 86.097137 212691.0 92.317551 1251.609985 92.547371 3326.370117 94.496262 1297.069946 112.039848 3719.77002 129.138504 1479.939941 132.102127 227975.109375 140.034393 8410.889648 158.044907 16858.900391 165.633194 1317.219971 170.951736 1436.349976 218.092453 1408.040039 241.885056 1514.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016273192 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_209.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273192 SCANS=1234 52.19619 1494.880005 55.018799 6670.47998 73.02903 2349.77002 77.039581 1574.709961 87.044632 38147.199219 90.977043 4279.240234 94.065582 6608.629883 101.023773 4397.700195 105.555717 1533.829956 106.065514 6192.390137 107.389153 1566.810059 115.039337 25585.310547 115.075607 24301.869141 117.058983 1614.640015 117.070084 4317.22998 118.065262 4901.22998 120.044662 66819.273438 120.080902 3417.409912 124.42942 1911.280029 124.901123 1575.380005 130.065216 131683.203125 133.049469 7466.240234 143.070343 157550.40625 144.044373 7150.629883 144.072098 1822.530029 144.080795 65548.4375 146.06015 4639.97998 148.075638 272470.1875 154.065125 8751.070312 155.060104 2038.859985 158.060013 158035.59375 162.091263 198922.515625 166.699051 1735.77002 172.075577 117882.609375 174.054352 2652.219971 176.070435 5654.970215 190.086182 245189.984375 200.070572 152151.328125 200.090195 3786.02002 203.362259 1613.390015 216.948853 1756.73999 218.08107 394984.3125 225.90123 1580.969971 234.961426 3474.560059 236.12793 19961.439453 236.163574 2444.929932 246.112396 13488.80957 264.12326 3040.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016273195 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_209.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273195 SCANS=1235 54.126629 1174.920044 55.055168 7968.200195 57.070808 20147.089844 64.894028 1299.829956 70.065804 2389.530029 78.670914 1619.0 81.070412 1776.310059 83.086166 10479.639648 88.112762 1755.969971 91.054604 1607.420044 92.546898 2728.97998 98.984863 9737.540039 101.096581 17348.740234 108.960518 1647.599976 116.071091 7868.319824 116.680038 1427.670044 116.995461 1688.359985 117.074417 1774.390015 124.999748 2695.169922 129.102463 3064.199951 143.010376 9276.089844 144.080917 36772.761719 145.083832 2001.839966 161.107513 3297.949951 199.07309 55403.898438 214.21785 3885.879883 243.099487 1658.310059 299.162567 12441.80957 328.348877 3115.560059 329.352051 2229.679932 381.320587 2778.330078 399.240387 2202.01001 399.379211 3394.610107 399.429962 55578.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016273197 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_209.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273197 SCANS=1236 68.149689 1520.25 69.070633 2598.360107 74.006767 1607.839966 86.097122 95485.539062 91.054916 30619.279297 92.547562 1977.26001 92.99472 1569.77002 95.049721 18502.660156 95.340553 1568.969971 103.054817 2266.689941 107.049728 2651.830078 112.111633 1518.290039 115.017731 1466.469971 117.691757 1655.140015 119.049507 75568.421875 121.064888 3555.949951 123.04435 122470.648438 132.092026 3138.97998 132.102112 82381.648438 136.075836 400331.1875 141.252502 1838.280029 144.013504 2593.77002 147.044144 55394.78125 165.054764 347252.9375 177.998703 1844.640015 182.081314 352644.9375 185.617325 1761.079956 192.032349 5740.959961 192.100494 1518.01001 194.047913 2101.459961 212.077087 2013.910034 227.597916 1506.849976 237.966034 1481.449951 268.263916 2499.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016273199 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_209.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273199 SCANS=1237 55.018822 1539.300049 56.766842 1633.079956 61.033699 1226.75 74.060707 1748.23999 77.536507 1335.560059 84.081467 4243.430176 88.889397 1473.73999 90.999161 1298.660034 91.054863 50471.539062 95.049744 21344.199219 95.061203 1893.849976 98.955833 2358.679932 103.054932 2669.330078 107.049377 2618.120117 109.06517 2497.23999 116.966568 12805.25 118.065247 2921.969971 119.049492 106744.359375 121.064873 3684.159912 123.044327 157427.578125 136.075821 480473.03125 137.060486 1720.060059 139.982239 3820.790039 141.998138 6562.669922 143.374146 1662.300049 144.066025 3726.219971 147.044159 80934.78125 153.997925 4330.080078 165.054749 402944.71875 169.992783 1702.01001 172.008377 149415.09375 173.98732 4458.430176 182.081299 296340.9375 186.024368 2561.959961 186.995316 5829.310059 200.003418 144371.234375 223.018784 3667.27002 227.051392 3587.169922 237.123123 13358.799805 239.434784 1446.459961 242.360886 1529.599976 255.044891 6733.290039 255.13443 3593.909912 255.253937 2578.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273201 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_209.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273201 SCANS=1238 53.003441 1445.540039 64.879066 1298.150024 70.065971 115031.039062 72.081497 1256.380005 74.024277 3959.080078 81.026894 1302.560059 83.500511 1205.369995 84.081322 1783.439941 86.097076 2667.47998 89.498283 1211.119995 90.055809 7060.240234 91.058853 1859.569946 102.12838 1445.609985 105.000572 1647.699951 112.112244 1956.310059 116.071007 501477.84375 122.027359 13427.990234 130.065491 1703.959961 140.246002 1325.290039 151.973145 1538.97998 151.983521 9894.629883 172.043625 1679.300049 232.026108 3292.939941 266.576904 1479.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273203 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_209.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273203 SCANS=1239 53.98452 1190.119995 54.686932 1369.900024 78.816856 1559.140015 80.208038 1565.47998 84.081596 6346.839844 86.097137 9020.200195 91.054832 23892.529297 95.04995 10366.620117 119.017082 1787.079956 119.049522 58527.78125 121.065041 4180.22998 122.112511 1706.540039 123.044357 92630.40625 129.10257 1441.949951 131.082672 1652.189941 136.075851 291903.375 146.257675 1587.02002 147.044205 53717.578125 160.07579 2751.870117 165.054749 262309.09375 172.075729 6317.720215 176.036453 2198.280029 182.081329 276893.46875 189.10379 2236.02002 200.071533 3494.840088 247.045044 2042.369995 259.373993 1945.040039 265.94696 1786.420044 289.119812 4453.819824 298.717651 1792.160034 299.105865 2060.01001 317.115814 15380.570312 346.176056 6492.620117 363.20343 4803.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273205 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_209.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273205 SCANS=1240 57.693459 1412.72998 58.618061 1378.430054 67.930161 1273.76001 71.086258 3213.709961 71.215668 1392.650024 73.327827 1392.380005 84.464073 1556.77002 95.060951 6050.370117 99.081047 2349.47998 111.344582 1460.310059 120.011421 1917.900024 120.995781 3848.300049 122.027557 3995.580078 130.065384 3032.830078 136.087021 5420.649902 148.086548 3747.629883 151.983643 6311.600098 157.075134 2595.310059 160.075211 1843.319946 167.072617 2109.449951 171.092178 2765.179932 184.094711 2891.199951 190.097275 2694.590088 195.065048 2496.159912 197.080948 4286.27002 199.08754 3905.409912 207.078644 9013.080078 208.0737 5630.72998 208.089935 3179.27002 209.063812 2805.01001 209.082352 48278.769531 210.074173 2996.850098 211.085876 2140.610107 212.089554 5090.0 218.084518 30783.279297 219.090073 1740.189941 220.101059 2699.060059 222.102844 2263.399902 223.098007 124927.429688 224.105728 195004.78125 225.089462 3961.620117 226.091431 12955.269531 227.117966 1808.119995 234.102829 3651.699951 236.090469 5124.830078 236.14003 4824.339844 237.098953 6541.5 238.105408 16299.830078 240.085602 3979.73999 241.030975 9858.879883 245.12851 3740.459961 248.090042 5788.279785 253.117172 3765.909912 254.101257 3057.649902 255.093765 2181.370117 264.082031 2123.610107 264.109314 4025.820068 265.087708 3327.870117 265.116577 6153.02002 265.1427 2240.469971 266.099731 6154.319824 269.111511 1700.689941 275.100952 2840.76001 276.114075 3340.159912 281.113312 3250.540039 282.119507 5705.779785 283.128235 8016.0 293.109131 5598.859863 293.139709 10843.230469 295.126892 2688.110107 303.094971 5039.069824 311.085114 7486.189941 311.120789 13223.070312 311.15155 13820.679688 321.10611 16172.389648 339.116425 532604.3125 339.181427 415054.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273208 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_209.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273208 SCANS=1241 53.003441 1445.540039 64.879066 1298.150024 70.065971 115031.039062 72.081497 1256.380005 74.024277 3959.080078 81.026894 1302.560059 83.500511 1205.369995 84.081322 1783.439941 86.097076 2667.47998 89.498283 1211.119995 90.055809 7060.240234 91.058853 1859.569946 102.12838 1445.609985 105.000572 1647.699951 112.112244 1956.310059 116.071007 501477.84375 122.027359 13427.990234 130.065491 1703.959961 140.246002 1325.290039 151.973145 1538.97998 151.983521 9894.629883 172.043625 1679.300049 232.026108 3292.939941 266.576904 1479.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273210 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_209.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273210 SCANS=1242 52.19619 1494.880005 55.018799 6670.47998 73.02903 2349.77002 77.039581 1574.709961 87.044632 38147.199219 90.977043 4279.240234 94.065582 6608.629883 101.023773 4397.700195 105.555717 1533.829956 106.065514 6192.390137 107.389153 1566.810059 115.039337 25585.310547 115.075607 24301.869141 117.058983 1614.640015 117.070084 4317.22998 118.065262 4901.22998 120.044662 66819.273438 120.080902 3417.409912 124.42942 1911.280029 124.901123 1575.380005 130.065216 131683.203125 133.049469 7466.240234 143.070343 157550.40625 144.044373 7150.629883 144.072098 1822.530029 144.080795 65548.4375 146.06015 4639.97998 148.075638 272470.1875 154.065125 8751.070312 155.060104 2038.859985 158.060013 158035.59375 162.091263 198922.515625 166.699051 1735.77002 172.075577 117882.609375 174.054352 2652.219971 176.070435 5654.970215 190.086182 245189.984375 200.070572 152151.328125 200.090195 3786.02002 203.362259 1613.390015 216.948853 1756.73999 218.08107 394984.3125 225.90123 1580.969971 234.961426 3474.560059 236.12793 19961.439453 236.163574 2444.929932 246.112396 13488.80957 264.12326 3040.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016273212 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_209.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273212 SCANS=1243 51.41201 1129.410034 56.047668 3023.75 56.05043 54870.460938 58.346958 1170.560059 61.011551 29787.539062 61.617569 1370.829956 66.60746 1291.439941 72.081619 2162.27002 74.024437 4884.279785 74.06076 5474.100098 81.274406 1396.550049 84.045097 4213.180176 84.081497 4004.51001 85.028923 3289.26001 86.096947 3038.060059 87.026947 13309.139648 90.40786 1501.040039 95.061333 2149.850098 96.173508 1398.140015 102.055443 40948.949219 104.053352 251424.484375 108.353943 1473.52002 112.087212 1720.099976 112.112389 4265.72998 133.031967 281040.03125 138.102783 3229.030029 140.034103 4462.529785 141.71254 1436.349976 150.058472 585695.125 158.044769 5860.100098 162.091248 2431.389893 165.460098 1694.27002 168.058929 10456.950195 186.069656 6468.930176 194.048492 2702.350098 213.096695 2064.949951 238.038895 2311.01001 256.049286 2752.939941 307.162598 3289.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016273214 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_209.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273214 SCANS=1244 51.015499 1218.530029 53.01601 1247.689941 69.070862 6798.180176 73.956673 1242.199951 84.045303 2510.550049 86.097137 212691.0 92.317551 1251.609985 92.547371 3326.370117 94.496262 1297.069946 112.039848 3719.77002 129.138504 1479.939941 132.102127 227975.109375 140.034393 8410.889648 158.044907 16858.900391 165.633194 1317.219971 170.951736 1436.349976 218.092453 1408.040039 241.885056 1514.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016273216 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_224.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273216 SCANS=1245 53.039619 2026.449951 61.267151 1481.959961 65.039619 3246.379883 74.060783 2740.090088 74.097054 1876.880005 75.495193 1648.569946 77.039467 3115.100098 84.081337 6604.450195 86.097099 9989.830078 91.054787 181180.1875 93.070312 4077.090088 95.04966 75567.46875 102.057297 1821.02002 103.054527 10322.629883 104.761124 1734.52002 107.049377 14564.419922 109.065033 9662.700195 116.966431 15416.299805 118.065269 8173.100098 119.049377 378913.6875 121.064789 15561.959961 123.04422 566371.5625 136.075729 1696097.375 137.059662 8345.530273 139.982513 2953.219971 141.997681 3917.780029 144.06543 7146.790039 147.044022 266847.03125 153.997955 5552.77002 165.054611 1325353.5 172.00824 150613.421875 173.987762 2708.820068 182.081161 1012028.0 182.163986 10410.0 186.995773 4941.350098 200.003265 130092.75 210.160019 37600.171875 223.017059 3108.379883 227.04924 2040.859985 237.123276 21667.710938 255.045853 5693.990234 255.133301 7109.990234 255.217361 14943.480469 255.965836 2001.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016273218 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)20-13(7-3-5-9-18)16(23)21-14(17(24)25)8-4-6-10-19/h12-14H,3-11,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=FJEMJNNLOCCPCM-KBPBESRZSA-N PUBMED=AP_224.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273218 SCANS=1246 51.214039 1148.390015 58.065842 2779.040039 71.068169 1550.069946 80.123009 1422.439941 84.081383 3696.77002 84.461212 1474.449951 86.096893 5281.339844 92.548012 2206.47998 102.055153 3282.129883 124.612022 1626.51001 129.102371 111598.796875 129.968185 1349.160034 130.08609 4158.899902 158.117584 43445.421875 186.112885 6944.569824 203.132172 1591.75 203.756638 1588.579956 231.170151 16647.259766 289.336853 1874.329956 359.265228 4453.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016273220 PEPMASS=584.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartic acid_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(37)35-28(23-31(38)39)32(40)36-29(33(41)42)22-25-24-34-27-20-18-17-19-26(25)27/h9-10,17-20,24,28-29,34H,2-8,11-16,21-23H2,1H3,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/b10-9-/t28-,29-/m0/s1 INCHIAUX=ICTQUAPVFKZCPS-ZZMAAMMKSA-N PUBMED=AP_224.mzML:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273220 SCANS=1247 58.812019 1928.390015 62.085701 1735.930054 64.029297 1614.819946 86.982948 1686.609985 121.101418 2107.820068 135.267609 1818.780029 144.080948 47998.949219 161.107391 11931.55957 205.097717 5744.839844 210.804657 1858.73999 253.196136 6491.680176 327.232452 13973.650391 345.238831 2651.649902 407.216522 19522.730469 525.379089 2085.47998 538.312378 16849.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016273222 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273222 SCANS=1248 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273224 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_224.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273224 SCANS=1249 50.722649 1239.540039 70.35817 1687.400024 70.997017 1354.26001 71.086304 20016.320312 74.006416 2079.139893 74.024292 2145.580078 75.323952 1248.5 78.598793 1284.459961 83.332573 1387.800049 84.206032 1361.77002 99.081123 7636.419922 120.011452 12846.490234 120.995499 16321.179688 122.027237 19419.699219 124.112396 5552.810059 151.983505 27349.980469 153.998703 6350.959961 160.075104 1720.540039 161.203766 1561.819946 168.101746 6458.350098 172.079132 6883.77002 177.999496 5046.97998 179.362198 1479.569946 186.112488 3030.679932 195.025238 4199.600098 209.081955 3512.879883 210.076416 1738.650024 211.083221 1724.630005 212.08902 2162.110107 218.084396 156074.3125 218.554443 1666.319946 220.099838 15598.089844 222.074402 1780.560059 223.098373 8864.139648 224.087463 2023.52002 224.106186 12522.860352 226.093369 9685.889648 236.090698 2029.560059 237.099121 4896.299805 238.067169 1511.349976 238.105225 7782.970215 241.030823 47158.308594 247.084824 1702.170044 248.088272 2598.199951 254.102203 2464.090088 256.837952 1591.680054 264.110046 2608.429932 265.117126 4518.290039 266.1008 3776.639893 282.120728 2841.600098 283.127869 3694.540039 293.109772 2297.27002 295.129639 2001.839966 303.094604 1915.26001 311.083954 4485.930176 311.120758 7564.310059 321.105408 12049.450195 339.116455 279972.34375 339.175842 25592.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273226 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_224.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273226 SCANS=1250 56.037121 1277.849976 63.527821 1319.02002 69.527893 1367.869995 69.718697 1106.47998 70.065887 60581.589844 72.081543 1399.48999 84.081207 3130.830078 86.097061 2441.449951 90.055489 5514.649902 91.058907 2115.949951 109.767097 1134.430054 112.112503 1790.030029 116.070847 288911.0 122.027199 6398.580078 122.422478 1617.23999 129.139038 2339.669922 151.983414 4542.120117 153.681641 1449.869995 206.517395 1749.469971 222.028717 1743.359985 228.158768 1572.48999 232.027771 2437.379883 262.524231 1416.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273229 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273229 SCANS=1251 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273232 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_224.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273232 SCANS=1252 69.070686 12800.790039 84.044907 4967.259766 86.097054 394896.1875 87.10022 1424.119995 94.558853 1388.579956 112.039726 5271.569824 132.101974 384673.1875 140.034012 13050.410156 158.04483 24219.070312 216.132523 3011.280029 218.09169 3787.570068 243.136261 1514.069946 244.126602 16322.339844 250.892502 1414.650024 253.653946 1590.079956 271.229156 1710.48999 289.186462 6827.970215 END IONS BEGIN IONS TITLE=CCMSLIB00016273234 PEPMASS=398.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-tryptophan (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C22H27N3O4/c1-4-5-6-11-19(26)25-20(14(2)3)21(27)24-18(22(28)29)12-15-13-23-17-10-8-7-9-16(15)17/h1,7-10,13-14,18,20,23H,5-6,11-12H2,2-3H3,(H,24,27)(H,25,26)(H,28,29)/t18-,20-/m0/s1 INCHIAUX=KXBGAECAGUAAED-ICSRJNTNSA-N PUBMED=AP_224.mzML:scan:2079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273234 SCANS=1253 65.631561 1377.119995 74.06633 1466.180054 75.058456 1481.040039 89.039261 2649.129883 89.601486 1922.52002 95.049606 1837.459961 100.740479 1500.839966 103.297058 1487.98999 107.086098 3064.050049 109.101738 2103.25 116.049454 1896.26001 118.065308 5900.560059 119.086098 2104.27002 121.06501 4101.410156 121.101379 2022.050049 131.085571 2340.72998 133.101273 2477.189941 134.060272 5426.189941 143.085632 3967.830078 144.044403 57939.199219 145.101105 9146.150391 147.116547 3817.5 149.0233 4570.209961 157.100983 2939.820068 159.116684 6835.709961 161.132507 2770.0 162.054688 9507.080078 171.116364 5376.490234 173.131638 3705.590088 185.132462 2147.330078 188.034164 229382.265625 196.993851 1611.310059 197.132401 2049.679932 199.147797 3670.090088 216.065414 124060.046875 217.122787 3020.090088 219.137436 1795.969971 239.179749 5012.890137 253.195038 44825.941406 254.202545 4561.540039 279.795776 1888.910034 281.225616 4007.48999 309.220947 5995.410156 327.231598 98697.5 345.242401 31901.210938 353.148621 23893.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016273236 PEPMASS=465.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(30)28-23-26(31)29-22-19-20-24(29)27(32)33/h9-10,24H,2-8,11-23H2,1H3,(H,28,30)(H,32,33)/b10-9-/t24-/m0/s1 INCHIAUX=IREOIISGGOHDDP-DHSLYTQISA-N PUBMED=AP_224.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273236 SCANS=1254 51.961029 1324.089966 53.72821 1427.880005 56.961891 1505.680054 61.36327 1532.0 69.54493 1586.709961 73.292824 1602.359985 86.097061 11913.669922 92.5466 1955.650024 102.430206 1848.349976 103.123299 6015.370117 103.878067 2013.97998 105.069977 2573.120117 107.085541 4280.939941 119.085854 3753.0 121.101791 2199.820068 123.125366 2016.73999 131.085739 2143.76001 133.101486 3517.120117 135.116974 3312.060059 143.085358 10125.879883 145.100937 9952.129883 147.116714 5990.850098 149.132523 2484.040039 155.085098 2773.439941 157.101715 7061.029785 159.116745 14590.519531 161.132751 4024.02002 168.333679 1713.349976 168.788376 1906.810059 169.101959 3019.25 171.117172 11160.980469 173.132065 5410.680176 183.117493 3471.629883 185.132477 6140.859863 187.14917 2785.090088 197.132553 6465.740234 199.148849 10620.950195 211.147995 6034.27002 213.1642 4517.560059 225.164139 5553.810059 226.585724 1741.939941 251.179764 2881.620117 253.194885 103292.273438 266.392334 2142.860107 271.205597 78345.039062 281.226471 10657.160156 291.210724 2837.899902 309.221558 7488.069824 411.337097 23822.630859 429.346619 42834.648438 429.400696 3454.080078 447.357544 50448.050781 465.368469 161946.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016273238 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_224.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273238 SCANS=1255 56.037121 1277.849976 63.527821 1319.02002 69.527893 1367.869995 69.718697 1106.47998 70.065887 60581.589844 72.081543 1399.48999 84.081207 3130.830078 86.097061 2441.449951 90.055489 5514.649902 91.058907 2115.949951 109.767097 1134.430054 112.112503 1790.030029 116.070847 288911.0 122.027199 6398.580078 122.422478 1617.23999 129.139038 2339.669922 151.983414 4542.120117 153.681641 1449.869995 206.517395 1749.469971 222.028717 1743.359985 228.158768 1572.48999 232.027771 2437.379883 262.524231 1416.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273240 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273240 SCANS=1256 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273242 PEPMASS=508.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27(33)31-23-18-17-20-25(30)28(34)32-24-19-21-26(32)29(35)36/h9-10,25-26H,2-8,11-24,30H2,1H3,(H,31,33)(H,35,36)/b10-9-/t25-,26-/m0/s1 INCHIAUX=JGFHKAAAPCKIDA-WMCXYWROSA-N PUBMED=AP_224.mzML:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273242 SCANS=1257 56.945648 1497.01001 56.948639 1667.449951 60.62291 1447.0 72.081337 10211.110352 77.48333 1530.069946 79.139572 1655.390015 84.081131 2268.469971 92.825928 1635.550049 93.070419 2297.379883 95.086067 2791.300049 98.801353 1803.199951 105.070457 3939.51001 107.086143 2521.070068 112.112427 11519.820312 114.09185 4790.209961 116.671638 1865.180054 128.966568 1987.23999 129.138916 5202.120117 131.085632 3327.629883 133.100769 2663.719971 143.085663 8255.620117 145.101028 11768.679688 146.164551 2533.149902 147.11673 3684.560059 155.117966 5981.589844 157.101746 4051.810059 159.116714 9940.200195 161.132599 3249.360107 167.032639 2026.469971 169.100677 5609.040039 171.116684 9193.049805 173.132797 6059.580078 183.11702 5367.560059 185.13269 6554.720215 187.148071 3630.5 190.636124 1623.660034 197.132996 4177.75 199.148987 5226.100098 211.148743 2456.330078 213.16568 2755.98999 225.163788 3149.669922 231.797348 1808.25 243.42775 2022.72998 253.195038 37726.949219 271.205414 20674.839844 281.226746 7397.470215 384.290527 6689.089844 402.298798 15194.330078 416.312439 2525.090088 419.325958 3467.790039 420.310669 10092.44043 431.270844 2109.179932 434.326874 3721.149902 437.340515 2602.219971 455.363037 4361.240234 460.583405 2249.699951 472.388367 9806.530273 473.373291 11131.139648 490.400299 26130.990234 491.384583 19430.189453 508.410889 255365.625 END IONS BEGIN IONS TITLE=CCMSLIB00016273244 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_224.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273244 SCANS=1258 51.677349 1237.02002 55.683498 1275.079956 71.049667 2911.050049 76.040176 2247.719971 89.0392 2071.169922 95.06102 6368.52002 98.060608 5473.899902 99.04454 19896.220703 104.07061 1689.02002 112.087173 3648.189941 116.049797 4577.810059 116.070953 14753.410156 118.065483 5467.580078 123.058319 1828.069946 134.059891 4287.72998 144.044479 75029.703125 149.046982 2146.649902 162.055008 11716.629883 188.034225 328028.8125 189.037399 3313.590088 216.065506 250446.078125 217.068741 1612.27002 234.075989 62662.039062 349.244568 8561.879883 349.30426 7166.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016273246 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_224.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273246 SCANS=1259 55.05497 6085.330078 57.07077 18767.679688 61.176361 1198.300049 62.191639 1259.079956 70.06588 25403.609375 71.069122 5264.680176 83.08625 9769.870117 88.112671 4156.75 95.085808 2300.639893 98.984619 8458.860352 99.081429 1693.380005 101.096519 22693.890625 109.101784 2169.939941 116.07093 65298.230469 117.07457 14017.889648 122.328133 1577.609985 135.11586 1460.609985 140.458221 1855.130005 142.122223 1752.449951 143.010498 10558.589844 144.080643 38703.039062 145.085312 1595.290039 161.10672 3740.949951 199.054108 2601.110107 199.072815 53608.949219 214.216339 4463.290039 299.16156 13760.469727 328.347504 2540.149902 329.351837 1787.619995 335.311646 2212.840088 381.319031 33164.558594 399.230652 2395.199951 399.429413 53461.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273249 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_224.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273249 SCANS=1260 55.05497 6085.330078 57.07077 18767.679688 61.176361 1198.300049 62.191639 1259.079956 70.06588 25403.609375 71.069122 5264.680176 83.08625 9769.870117 88.112671 4156.75 95.085808 2300.639893 98.984619 8458.860352 99.081429 1693.380005 101.096519 22693.890625 109.101784 2169.939941 116.07093 65298.230469 117.07457 14017.889648 122.328133 1577.609985 135.11586 1460.609985 140.458221 1855.130005 142.122223 1752.449951 143.010498 10558.589844 144.080643 38703.039062 145.085312 1595.290039 161.10672 3740.949951 199.054108 2601.110107 199.072815 53608.949219 214.216339 4463.290039 299.16156 13760.469727 328.347504 2540.149902 329.351837 1787.619995 335.311646 2212.840088 381.319031 33164.558594 399.230652 2395.199951 399.429413 53461.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273251 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_224.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273251 SCANS=1261 51.023972 2457.0 58.350609 1575.219971 63.303551 2006.530029 74.097321 2670.669922 77.039703 7918.97998 78.047348 1892.199951 79.054947 14123.019531 90.296593 1792.079956 91.054466 19131.539062 92.546722 4446.359863 93.070442 28336.630859 95.049522 13416.410156 102.046608 2173.209961 103.054619 194926.359375 105.04496 2329.26001 105.070183 3287.449951 107.049561 55768.691406 108.891998 2388.620117 118.065491 2485.889893 119.073334 5002.350098 120.081017 4093608.25 121.06501 2908.439941 131.049194 128249.140625 149.059738 110049.976562 160.848663 1994.339966 166.086212 2179757.5 167.069901 3798.679932 321.134705 2167.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016273253 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_224.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273253 SCANS=1262 56.037121 1277.849976 63.527821 1319.02002 69.527893 1367.869995 69.718697 1106.47998 70.065887 60581.589844 72.081543 1399.48999 84.081207 3130.830078 86.097061 2441.449951 90.055489 5514.649902 91.058907 2115.949951 109.767097 1134.430054 112.112503 1790.030029 116.070847 288911.0 122.027199 6398.580078 122.422478 1617.23999 129.139038 2339.669922 151.983414 4542.120117 153.681641 1449.869995 206.517395 1749.469971 222.028717 1743.359985 228.158768 1572.48999 232.027771 2437.379883 262.524231 1416.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273255 PEPMASS=662.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C36H67N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-33(44)43-36(38)40-26-23-24-31(37)34(45)42-32(35(46)47)27-30-28-39-29-41-30/h28-29,31-32H,2-27,37H2,1H3,(H,39,41)(H,42,45)(H,46,47)(H3,38,40,43,44)/t31-,32-/m0/s1 INCHIAUX=CSNKRARGCNWUSM-ACHIHNKUSA-N PUBMED=AP_224.mzML:scan:3325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273255 SCANS=1263 72.297043 1984.660034 78.115311 1874.069946 78.610817 1918.560059 88.11264 10102.25 93.606712 2101.070068 95.086273 2228.320068 105.070137 2709.969971 107.08622 2086.649902 107.266724 2162.929932 119.086189 2601.73999 133.101242 2786.879883 135.059418 2183.449951 143.085617 6657.970215 145.101486 4846.549805 147.117065 4954.540039 157.101608 3102.350098 159.117096 7361.029785 171.116501 6476.089844 217.120728 4168.799805 217.919708 2476.73999 239.180908 3207.860107 240.347702 2176.600098 251.179367 3001.889893 253.195053 39285.449219 254.201004 4377.040039 281.227783 2623.949951 287.114166 2200.870117 309.221069 4658.720215 327.231842 81600.1875 345.241974 8327.610352 350.341248 9634.240234 598.148499 2286.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016273257 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273257 SCANS=1264 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273259 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273259 SCANS=1265 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273261 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273261 SCANS=1266 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273263 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_224.mzML:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273263 SCANS=1267 51.006119 1094.329956 55.055119 1894.869995 68.140282 1318.130005 74.006638 2102.580078 74.024353 1526.890015 91.374062 1120.949951 120.011543 5043.220215 120.99559 5647.890137 122.027153 7148.450195 125.857773 1443.849976 128.070694 5497.660156 151.98349 5371.810059 153.99939 4299.839844 156.047943 4899.52002 156.06546 4251.540039 177.998825 1713.630005 202.053162 55124.058594 204.068848 8548.169922 212.070389 1372.150024 214.850769 1425.900024 241.0103 1441.26001 241.030319 8302.0 323.073212 1987.130005 340.48175 1515.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016273265 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_224.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273265 SCANS=1268 53.039619 2026.449951 61.267151 1481.959961 65.039619 3246.379883 74.060783 2740.090088 74.097054 1876.880005 75.495193 1648.569946 77.039467 3115.100098 84.081337 6604.450195 86.097099 9989.830078 91.054787 181180.1875 93.070312 4077.090088 95.04966 75567.46875 102.057297 1821.02002 103.054527 10322.629883 104.761124 1734.52002 107.049377 14564.419922 109.065033 9662.700195 116.966431 15416.299805 118.065269 8173.100098 119.049377 378913.6875 121.064789 15561.959961 123.04422 566371.5625 136.075729 1696097.375 137.059662 8345.530273 139.982513 2953.219971 141.997681 3917.780029 144.06543 7146.790039 147.044022 266847.03125 153.997955 5552.77002 165.054611 1325353.5 172.00824 150613.421875 173.987762 2708.820068 182.081161 1012028.0 182.163986 10410.0 186.995773 4941.350098 200.003265 130092.75 210.160019 37600.171875 223.017059 3108.379883 227.04924 2040.859985 237.123276 21667.710938 255.045853 5693.990234 255.133301 7109.990234 255.217361 14943.480469 255.965836 2001.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016273267 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_224.mzML:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273267 SCANS=1269 51.648949 1573.650024 56.050369 80387.390625 60.527191 1228.109985 61.01152 43323.410156 72.081413 3894.189941 74.024338 4882.950195 74.060753 9537.740234 84.044952 6872.879883 84.081299 4263.939941 85.028976 5324.850098 87.02684 16116.610352 102.055389 68018.882812 102.062149 3700.860107 104.053253 366708.96875 105.0373 3551.5 112.039162 1980.839966 112.112198 4324.459961 112.423271 1546.689941 122.600754 1740.359985 124.077332 1639.189941 124.086983 2775.52002 129.138458 2220.340088 133.031815 408694.03125 136.087173 3737.139893 138.102341 4828.790039 140.033951 5450.720215 150.058319 777939.1875 152.101624 1675.310059 158.044418 9375.370117 162.091141 3003.72998 168.059235 11858.419922 186.069656 10304.990234 192.357773 1482.910034 192.537857 1518.959961 273.149658 2001.939941 307.088898 2983.310059 307.164032 3105.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016273269 PEPMASS=584.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartate_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C33H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(37)35-29(33(41)42)23-31(38)36-28(32(39)40)22-25-24-34-27-20-18-17-19-26(25)27/h9-10,17-20,24,28-29,34H,2-8,11-16,21-23H2,1H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/p-1/b10-9-/t28-,29-/m0/s1 INCHIAUX=PKUWGGAESDJDMQ-ZZMAAMMKSA-M PUBMED=AP_224.mzML:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273269 SCANS=1270 58.812019 1928.390015 62.085701 1735.930054 64.029297 1614.819946 86.982948 1686.609985 121.101418 2107.820068 135.267609 1818.780029 144.080948 47998.949219 161.107391 11931.55957 205.097717 5744.839844 210.804657 1858.73999 253.196136 6491.680176 327.232452 13973.650391 345.238831 2651.649902 407.216522 19522.730469 525.379089 2085.47998 538.312378 16849.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016273270 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_224.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273270 SCANS=1271 53.243912 1184.390015 56.649799 1395.099976 61.56065 1178.319946 64.90461 1298.189941 64.999237 1185.790039 73.029083 1708.98999 74.006683 15287.139648 74.024132 2376.330078 86.097168 12567.179688 91.054817 7979.97998 92.01696 9928.05957 95.04937 3691.560059 117.996002 2531.199951 119.049599 12829.669922 120.011574 28077.880859 120.995293 1914.910034 122.027222 4959.069824 123.044243 21709.080078 131.993088 4503.350098 132.101959 13510.55957 136.006256 3492.040039 136.075684 71007.28125 144.013626 5506.759766 144.997421 2042.219971 146.026672 1679.5 147.043945 13042.549805 148.042664 12195.080078 151.983368 1831.609985 153.999222 3023.669922 159.95105 1909.189941 164.001099 25720.949219 164.037979 3638.389893 165.054626 62587.308594 169.097412 1964.410034 176.037369 1556.75 177.962112 4132.009766 177.99913 17797.349609 182.081131 62870.03125 184.909515 1508.060059 192.032501 64044.5 194.047867 15252.990234 195.024612 2160.929932 195.177612 1489.72998 205.994614 3506.320068 214.091217 2545.810059 214.154709 2799.800049 224.004242 2407.219971 240.231949 6368.819824 267.011139 4804.910156 267.045593 7127.709961 267.954926 1796.030029 268.263763 5881.310059 298.261993 1724.290039 313.052094 5863.560059 334.361481 1599.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016273271 PEPMASS=662.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=N)N INCHI=InChI=1S/C36H67N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-33(44)43(36(38)39)26-23-24-31(37)34(45)42-32(35(46)47)27-30-28-40-29-41-30/h28-29,31-32H,2-27,37H2,1H3,(H3,38,39)(H,40,41)(H,42,45)(H,46,47)/t31-,32-/m0/s1 INCHIAUX=ICFSMWJVEURZKW-ACHIHNKUSA-N PUBMED=AP_224.mzML:scan:3325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273271 SCANS=1272 72.297043 1984.660034 78.115311 1874.069946 78.610817 1918.560059 88.11264 10102.25 93.606712 2101.070068 95.086273 2228.320068 105.070137 2709.969971 107.08622 2086.649902 107.266724 2162.929932 119.086189 2601.73999 133.101242 2786.879883 135.059418 2183.449951 143.085617 6657.970215 145.101486 4846.549805 147.117065 4954.540039 157.101608 3102.350098 159.117096 7361.029785 171.116501 6476.089844 217.120728 4168.799805 217.919708 2476.73999 239.180908 3207.860107 240.347702 2176.600098 251.179367 3001.889893 253.195053 39285.449219 254.201004 4377.040039 281.227783 2623.949951 287.114166 2200.870117 309.221069 4658.720215 327.231842 81600.1875 345.241974 8327.610352 350.341248 9634.240234 598.148499 2286.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016273272 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_224.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273272 SCANS=1273 51.023972 2457.0 58.350609 1575.219971 63.303551 2006.530029 74.097321 2670.669922 77.039703 7918.97998 78.047348 1892.199951 79.054947 14123.019531 90.296593 1792.079956 91.054466 19131.539062 92.546722 4446.359863 93.070442 28336.630859 95.049522 13416.410156 102.046608 2173.209961 103.054619 194926.359375 105.04496 2329.26001 105.070183 3287.449951 107.049561 55768.691406 108.891998 2388.620117 118.065491 2485.889893 119.073334 5002.350098 120.081017 4093608.25 121.06501 2908.439941 131.049194 128249.140625 149.059738 110049.976562 160.848663 1994.339966 166.086212 2179757.5 167.069901 3798.679932 321.134705 2167.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016273273 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(34)30-24(28(35)36)21-22-26(32)33/h10-11,23-24H,3-9,12-22H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/p-2/b11-10-/t23-,24-/m0/s1 INCHIAUX=NVQTXOVRDRWJAU-XCOSKEMDSA-L PUBMED=AP_224.mzML:scan:2996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273273 SCANS=1274 56.082909 1433.119995 62.47311 1322.02002 63.936649 1682.130005 69.238441 1895.219971 80.047981 1647.209961 81.070671 1790.540039 83.086563 1661.199951 88.112831 15499.129883 90.977379 2048.949951 92.547249 4363.47998 105.070412 4330.149902 107.085869 2979.820068 108.002663 1903.97998 109.10157 2137.429932 112.112801 1903.839966 115.289467 1674.77002 117.6278 1710.380005 121.101486 2581.899902 131.0858 2083.26001 133.101227 3389.090088 135.116928 2421.370117 142.43689 1867.25 143.085724 5231.600098 144.08139 8210.660156 145.084213 3033.129883 145.101166 11859.580078 147.117325 6175.120117 157.101974 7297.910156 159.116638 9941.070312 161.132767 2848.25 171.117065 6153.509766 183.117447 2372.110107 185.133255 3233.26001 199.147812 3710.5 211.148972 2340.100098 217.123581 5445.359863 231.139374 1940.380005 233.152817 3569.840088 235.379791 1742.829956 239.179611 4041.27002 253.19487 50435.300781 254.203629 4262.350098 281.22644 5009.680176 291.209961 2209.48999 298.153198 1851.839966 309.222198 4950.97998 327.231628 130662.429688 345.242004 14541.889648 366.375092 1972.079956 420.202667 2267.060059 437.444092 2198.98999 448.234375 2132.860107 466.241913 5380.450195 475.296967 2240.699951 488.938263 2107.909912 503.582977 2481.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016273274 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_224.mzML:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273274 SCANS=1275 51.006119 1094.329956 55.055119 1894.869995 68.140282 1318.130005 74.006638 2102.580078 74.024353 1526.890015 91.374062 1120.949951 120.011543 5043.220215 120.99559 5647.890137 122.027153 7148.450195 125.857773 1443.849976 128.070694 5497.660156 151.98349 5371.810059 153.99939 4299.839844 156.047943 4899.52002 156.06546 4251.540039 177.998825 1713.630005 202.053162 55124.058594 204.068848 8548.169922 212.070389 1372.150024 214.850769 1425.900024 241.0103 1441.26001 241.030319 8302.0 323.073212 1987.130005 340.48175 1515.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016273276 PEPMASS=493.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-histidine_L-alanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C27H48N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)31-24(19-23-20-28-21-29-23)26(33)30-22(2)27(34)35/h20-22,24H,3-19H2,1-2H3,(H,28,29)(H,30,33)(H,31,32)(H,34,35)/t22-,24-/m0/s1 INCHIAUX=XLBODLLGMVDVFJ-UPVQGACJSA-N PUBMED=AP_224.mzML:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273276 SCANS=1276 69.374413 1541.410034 69.740227 1615.880005 72.081383 2136.820068 75.365967 1810.0 86.781723 1520.550049 90.977242 3962.909912 105.070343 1918.319946 106.551971 1582.579956 112.130913 1701.829956 114.102707 4287.899902 119.086128 2428.790039 128.80101 1688.829956 133.605804 1939.189941 134.550171 1724.849976 137.306381 1560.51001 143.085831 2392.060059 145.101349 2915.320068 147.117706 2436.360107 159.116806 5000.25 171.116348 2273.310059 173.132523 2084.949951 185.132919 2834.909912 197.131805 2439.23999 199.148895 4076.439941 209.917679 2157.830078 211.147339 2300.189941 237.858795 1725.420044 253.194733 28216.089844 271.205688 7645.569824 281.226654 4179.319824 288.920258 2443.699951 422.319641 2918.159912 475.364227 3543.300049 493.374664 147851.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273279 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)21-14(8-3-5-9-18)16(23)20-10-6-4-7-13(19)17(24)25/h12-14H,3-11,18-19H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JEZQRSCEEVFULL-KBPBESRZSA-N PUBMED=AP_224.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273279 SCANS=1277 51.214039 1148.390015 58.065842 2779.040039 71.068169 1550.069946 80.123009 1422.439941 84.081383 3696.77002 84.461212 1474.449951 86.096893 5281.339844 92.548012 2206.47998 102.055153 3282.129883 124.612022 1626.51001 129.102371 111598.796875 129.968185 1349.160034 130.08609 4158.899902 158.117584 43445.421875 186.112885 6944.569824 203.132172 1591.75 203.756638 1588.579956 231.170151 16647.259766 289.336853 1874.329956 359.265228 4453.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016273281 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273281 SCANS=1278 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273283 PEPMASS=508.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27(33)31-25(20-17-18-23-30)28(34)32-24-19-21-26(32)29(35)36/h9-10,25-26H,2-8,11-24,30H2,1H3,(H,31,33)(H,35,36)/b10-9-/t25-,26-/m0/s1 INCHIAUX=NGHDMOJABCEPGA-WMCXYWROSA-N PUBMED=AP_224.mzML:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273283 SCANS=1279 56.945648 1497.01001 56.948639 1667.449951 60.62291 1447.0 72.081337 10211.110352 77.48333 1530.069946 79.139572 1655.390015 84.081131 2268.469971 92.825928 1635.550049 93.070419 2297.379883 95.086067 2791.300049 98.801353 1803.199951 105.070457 3939.51001 107.086143 2521.070068 112.112427 11519.820312 114.09185 4790.209961 116.671638 1865.180054 128.966568 1987.23999 129.138916 5202.120117 131.085632 3327.629883 133.100769 2663.719971 143.085663 8255.620117 145.101028 11768.679688 146.164551 2533.149902 147.11673 3684.560059 155.117966 5981.589844 157.101746 4051.810059 159.116714 9940.200195 161.132599 3249.360107 167.032639 2026.469971 169.100677 5609.040039 171.116684 9193.049805 173.132797 6059.580078 183.11702 5367.560059 185.13269 6554.720215 187.148071 3630.5 190.636124 1623.660034 197.132996 4177.75 199.148987 5226.100098 211.148743 2456.330078 213.16568 2755.98999 225.163788 3149.669922 231.797348 1808.25 243.42775 2022.72998 253.195038 37726.949219 271.205414 20674.839844 281.226746 7397.470215 384.290527 6689.089844 402.298798 15194.330078 416.312439 2525.090088 419.325958 3467.790039 420.310669 10092.44043 431.270844 2109.179932 434.326874 3721.149902 437.340515 2602.219971 455.363037 4361.240234 460.583405 2249.699951 472.388367 9806.530273 473.373291 11131.139648 490.400299 26130.990234 491.384583 19430.189453 508.410889 255365.625 END IONS BEGIN IONS TITLE=CCMSLIB00016273285 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273285 SCANS=1280 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273287 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273287 SCANS=1281 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273289 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_224.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273289 SCANS=1282 55.05497 6085.330078 57.07077 18767.679688 61.176361 1198.300049 62.191639 1259.079956 70.06588 25403.609375 71.069122 5264.680176 83.08625 9769.870117 88.112671 4156.75 95.085808 2300.639893 98.984619 8458.860352 99.081429 1693.380005 101.096519 22693.890625 109.101784 2169.939941 116.07093 65298.230469 117.07457 14017.889648 122.328133 1577.609985 135.11586 1460.609985 140.458221 1855.130005 142.122223 1752.449951 143.010498 10558.589844 144.080643 38703.039062 145.085312 1595.290039 161.10672 3740.949951 199.054108 2601.110107 199.072815 53608.949219 214.216339 4463.290039 299.16156 13760.469727 328.347504 2540.149902 329.351837 1787.619995 335.311646 2212.840088 381.319031 33164.558594 399.230652 2395.199951 399.429413 53461.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273292 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_224.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273292 SCANS=1283 50.722649 1239.540039 70.35817 1687.400024 70.997017 1354.26001 71.086304 20016.320312 74.006416 2079.139893 74.024292 2145.580078 75.323952 1248.5 78.598793 1284.459961 83.332573 1387.800049 84.206032 1361.77002 99.081123 7636.419922 120.011452 12846.490234 120.995499 16321.179688 122.027237 19419.699219 124.112396 5552.810059 151.983505 27349.980469 153.998703 6350.959961 160.075104 1720.540039 161.203766 1561.819946 168.101746 6458.350098 172.079132 6883.77002 177.999496 5046.97998 179.362198 1479.569946 186.112488 3030.679932 195.025238 4199.600098 209.081955 3512.879883 210.076416 1738.650024 211.083221 1724.630005 212.08902 2162.110107 218.084396 156074.3125 218.554443 1666.319946 220.099838 15598.089844 222.074402 1780.560059 223.098373 8864.139648 224.087463 2023.52002 224.106186 12522.860352 226.093369 9685.889648 236.090698 2029.560059 237.099121 4896.299805 238.067169 1511.349976 238.105225 7782.970215 241.030823 47158.308594 247.084824 1702.170044 248.088272 2598.199951 254.102203 2464.090088 256.837952 1591.680054 264.110046 2608.429932 265.117126 4518.290039 266.1008 3776.639893 282.120728 2841.600098 283.127869 3694.540039 293.109772 2297.27002 295.129639 2001.839966 303.094604 1915.26001 311.083954 4485.930176 311.120758 7564.310059 321.105408 12049.450195 339.116455 279972.34375 339.175842 25592.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273294 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273294 SCANS=1284 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273296 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273296 SCANS=1285 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273298 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-23(27(33)34)20-21-25(32)30-26(22(2)3)28(35)36/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/p-1/b12-11-/t23-,26-/m0/s1 INCHIAUX=MLHOGWCHSPWZNL-DZLQFSGCSA-M PUBMED=AP_224.mzML:scan:2996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273298 SCANS=1286 56.082909 1433.119995 62.47311 1322.02002 63.936649 1682.130005 69.238441 1895.219971 80.047981 1647.209961 81.070671 1790.540039 83.086563 1661.199951 88.112831 15499.129883 90.977379 2048.949951 92.547249 4363.47998 105.070412 4330.149902 107.085869 2979.820068 108.002663 1903.97998 109.10157 2137.429932 112.112801 1903.839966 115.289467 1674.77002 117.6278 1710.380005 121.101486 2581.899902 131.0858 2083.26001 133.101227 3389.090088 135.116928 2421.370117 142.43689 1867.25 143.085724 5231.600098 144.08139 8210.660156 145.084213 3033.129883 145.101166 11859.580078 147.117325 6175.120117 157.101974 7297.910156 159.116638 9941.070312 161.132767 2848.25 171.117065 6153.509766 183.117447 2372.110107 185.133255 3233.26001 199.147812 3710.5 211.148972 2340.100098 217.123581 5445.359863 231.139374 1940.380005 233.152817 3569.840088 235.379791 1742.829956 239.179611 4041.27002 253.19487 50435.300781 254.203629 4262.350098 281.22644 5009.680176 291.209961 2209.48999 298.153198 1851.839966 309.222198 4950.97998 327.231628 130662.429688 345.242004 14541.889648 366.375092 1972.079956 420.202667 2267.060059 437.444092 2198.98999 448.234375 2132.860107 466.241913 5380.450195 475.296967 2240.699951 488.938263 2107.909912 503.582977 2481.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016273300 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_224.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273300 SCANS=1287 55.05497 6085.330078 57.07077 18767.679688 61.176361 1198.300049 62.191639 1259.079956 70.06588 25403.609375 71.069122 5264.680176 83.08625 9769.870117 88.112671 4156.75 95.085808 2300.639893 98.984619 8458.860352 99.081429 1693.380005 101.096519 22693.890625 109.101784 2169.939941 116.07093 65298.230469 117.07457 14017.889648 122.328133 1577.609985 135.11586 1460.609985 140.458221 1855.130005 142.122223 1752.449951 143.010498 10558.589844 144.080643 38703.039062 145.085312 1595.290039 161.10672 3740.949951 199.054108 2601.110107 199.072815 53608.949219 214.216339 4463.290039 299.16156 13760.469727 328.347504 2540.149902 329.351837 1787.619995 335.311646 2212.840088 381.319031 33164.558594 399.230652 2395.199951 399.429413 53461.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273303 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_224.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273303 SCANS=1288 53.243912 1184.390015 56.649799 1395.099976 61.56065 1178.319946 64.90461 1298.189941 64.999237 1185.790039 73.029083 1708.98999 74.006683 15287.139648 74.024132 2376.330078 86.097168 12567.179688 91.054817 7979.97998 92.01696 9928.05957 95.04937 3691.560059 117.996002 2531.199951 119.049599 12829.669922 120.011574 28077.880859 120.995293 1914.910034 122.027222 4959.069824 123.044243 21709.080078 131.993088 4503.350098 132.101959 13510.55957 136.006256 3492.040039 136.075684 71007.28125 144.013626 5506.759766 144.997421 2042.219971 146.026672 1679.5 147.043945 13042.549805 148.042664 12195.080078 151.983368 1831.609985 153.999222 3023.669922 159.95105 1909.189941 164.001099 25720.949219 164.037979 3638.389893 165.054626 62587.308594 169.097412 1964.410034 176.037369 1556.75 177.962112 4132.009766 177.99913 17797.349609 182.081131 62870.03125 184.909515 1508.060059 192.032501 64044.5 194.047867 15252.990234 195.024612 2160.929932 195.177612 1489.72998 205.994614 3506.320068 214.091217 2545.810059 214.154709 2799.800049 224.004242 2407.219971 240.231949 6368.819824 267.011139 4804.910156 267.045593 7127.709961 267.954926 1796.030029 268.263763 5881.310059 298.261993 1724.290039 313.052094 5863.560059 334.361481 1599.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016273305 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_224.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273305 SCANS=1289 53.969818 1287.699951 77.761032 1664.939941 82.328949 1525.459961 84.081512 5427.220215 86.09687 8774.55957 91.054802 38541.621094 92.553757 1965.689941 95.04953 18879.849609 103.054962 3053.98999 107.049454 2998.649902 118.065292 2035.97998 119.049347 83758.507812 121.065033 5157.839844 123.044197 123684.03125 131.6362 1709.469971 132.101578 2157.189941 136.075653 422639.6875 137.059464 2044.099976 147.032501 3681.25 147.044052 64286.289062 156.270309 1722.469971 160.076035 1807.780029 165.054565 357664.0625 172.075623 3889.889893 182.0811 330439.125 187.086258 1917.329956 189.102005 2497.959961 200.071289 2869.939941 204.030228 1851.800049 220.190216 1855.689941 247.043991 5089.580078 289.12027 5299.160156 317.115662 13104.080078 346.173859 5422.560059 363.200226 4645.740234 373.350128 1803.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016273307 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_224.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273307 SCANS=1290 53.969818 1287.699951 77.761032 1664.939941 82.328949 1525.459961 84.081512 5427.220215 86.09687 8774.55957 91.054802 38541.621094 92.553757 1965.689941 95.04953 18879.849609 103.054962 3053.98999 107.049454 2998.649902 118.065292 2035.97998 119.049347 83758.507812 121.065033 5157.839844 123.044197 123684.03125 131.6362 1709.469971 132.101578 2157.189941 136.075653 422639.6875 137.059464 2044.099976 147.032501 3681.25 147.044052 64286.289062 156.270309 1722.469971 160.076035 1807.780029 165.054565 357664.0625 172.075623 3889.889893 182.0811 330439.125 187.086258 1917.329956 189.102005 2497.959961 200.071289 2869.939941 204.030228 1851.800049 220.190216 1855.689941 247.043991 5089.580078 289.12027 5299.160156 317.115662 13104.080078 346.173859 5422.560059 363.200226 4645.740234 373.350128 1803.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016273309 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_224.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273309 SCANS=1291 57.054951 1306.380005 70.188942 1356.829956 70.79863 1165.030029 77.881607 1386.910034 91.054779 14333.419922 93.07045 36677.550781 95.049744 5508.439941 103.05471 18991.519531 116.071274 1699.97998 119.049637 1813.209961 121.065041 504305.5625 135.044022 2392.870117 146.060287 8754.349609 147.044327 2054.179932 149.096085 21903.609375 158.914749 1633.699951 164.070511 205648.90625 165.054688 8562.200195 168.670074 1489.880005 192.102127 16617.640625 193.085968 55230.75 198.185349 3687.360107 201.196121 3336.290039 204.22377 1667.339966 208.060379 39436.910156 236.091583 341488.84375 238.143829 1879.52002 254.100906 2600.120117 268.263702 1664.599976 282.133911 7520.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016273311 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_224.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273311 SCANS=1292 55.05497 6085.330078 57.07077 18767.679688 61.176361 1198.300049 62.191639 1259.079956 70.06588 25403.609375 71.069122 5264.680176 83.08625 9769.870117 88.112671 4156.75 95.085808 2300.639893 98.984619 8458.860352 99.081429 1693.380005 101.096519 22693.890625 109.101784 2169.939941 116.07093 65298.230469 117.07457 14017.889648 122.328133 1577.609985 135.11586 1460.609985 140.458221 1855.130005 142.122223 1752.449951 143.010498 10558.589844 144.080643 38703.039062 145.085312 1595.290039 161.10672 3740.949951 199.054108 2601.110107 199.072815 53608.949219 214.216339 4463.290039 299.16156 13760.469727 328.347504 2540.149902 329.351837 1787.619995 335.311646 2212.840088 381.319031 33164.558594 399.230652 2395.199951 399.429413 53461.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273313 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_224.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273313 SCANS=1293 53.243912 1184.390015 56.649799 1395.099976 61.56065 1178.319946 64.90461 1298.189941 64.999237 1185.790039 73.029083 1708.98999 74.006683 15287.139648 74.024132 2376.330078 86.097168 12567.179688 91.054817 7979.97998 92.01696 9928.05957 95.04937 3691.560059 117.996002 2531.199951 119.049599 12829.669922 120.011574 28077.880859 120.995293 1914.910034 122.027222 4959.069824 123.044243 21709.080078 131.993088 4503.350098 132.101959 13510.55957 136.006256 3492.040039 136.075684 71007.28125 144.013626 5506.759766 144.997421 2042.219971 146.026672 1679.5 147.043945 13042.549805 148.042664 12195.080078 151.983368 1831.609985 153.999222 3023.669922 159.95105 1909.189941 164.001099 25720.949219 164.037979 3638.389893 165.054626 62587.308594 169.097412 1964.410034 176.037369 1556.75 177.962112 4132.009766 177.99913 17797.349609 182.081131 62870.03125 184.909515 1508.060059 192.032501 64044.5 194.047867 15252.990234 195.024612 2160.929932 195.177612 1489.72998 205.994614 3506.320068 214.091217 2545.810059 214.154709 2799.800049 224.004242 2407.219971 240.231949 6368.819824 267.011139 4804.910156 267.045593 7127.709961 267.954926 1796.030029 268.263763 5881.310059 298.261993 1724.290039 313.052094 5863.560059 334.361481 1599.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016273315 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_224.mzML:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273315 SCANS=1294 55.018829 3359.780029 65.165329 1223.810059 85.486191 1515.189941 87.044739 7890.77002 89.381683 1361.030029 90.977524 3286.879883 94.065643 2322.689941 106.065598 1883.23999 115.039322 6891.589844 115.076141 6364.509766 120.044601 17548.429688 120.051407 1493.969971 120.081497 1620.599976 130.065231 33475.171875 130.07457 1911.060059 138.091934 1727.709961 143.070358 46125.429688 143.464951 1263.449951 144.044586 2719.199951 144.080765 14358.129883 146.060715 1922.819946 148.075623 72001.179688 154.065414 2503.070068 158.060089 45040.351562 162.091339 50251.21875 172.075577 34364.789062 176.071976 2423.719971 190.086288 67957.203125 194.818558 1464.040039 200.051727 1649.949951 200.070709 44036.351562 218.081116 120183.390625 234.961624 2270.340088 236.129166 4376.259766 240.233307 2973.72998 246.111496 3025.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016273317 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273317 SCANS=1295 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273319 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273319 SCANS=1296 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273321 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_224.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273321 SCANS=1297 53.969818 1287.699951 77.761032 1664.939941 82.328949 1525.459961 84.081512 5427.220215 86.09687 8774.55957 91.054802 38541.621094 92.553757 1965.689941 95.04953 18879.849609 103.054962 3053.98999 107.049454 2998.649902 118.065292 2035.97998 119.049347 83758.507812 121.065033 5157.839844 123.044197 123684.03125 131.6362 1709.469971 132.101578 2157.189941 136.075653 422639.6875 137.059464 2044.099976 147.032501 3681.25 147.044052 64286.289062 156.270309 1722.469971 160.076035 1807.780029 165.054565 357664.0625 172.075623 3889.889893 182.0811 330439.125 187.086258 1917.329956 189.102005 2497.959961 200.071289 2869.939941 204.030228 1851.800049 220.190216 1855.689941 247.043991 5089.580078 289.12027 5299.160156 317.115662 13104.080078 346.173859 5422.560059 363.200226 4645.740234 373.350128 1803.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016273324 PEPMASS=343.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)19-9-5-3-7-12(17)15(22)20-10-6-4-8-13(18)16(23)24/h12-13H,1,3-10,17-18H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=OXAZKTCWQLAYDY-STQMWFEESA-N PUBMED=AP_224.mzML:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273324 SCANS=1298 53.24057 1450.660034 56.79747 1672.339966 58.57946 1457.619995 70.065941 58731.449219 86.060837 4129.02002 86.097054 6152.529785 96.082008 1744.339966 97.238564 1572.430054 98.096962 43228.660156 98.103302 2124.919922 113.107979 4744.040039 114.055489 29671.759766 125.071129 14769.339844 129.102341 12693.929688 130.049759 1969.449951 137.723434 1896.589966 142.086365 631527.5625 153.102066 4109.669922 155.117218 3529.800049 156.149643 2671.870117 158.081619 11694.040039 171.076584 2641.879883 174.161041 2086.97998 181.096939 28109.720703 203.672806 2093.780029 216.590851 1517.290039 227.138916 320312.03125 272.196777 596895.25 298.176575 2237.800049 303.333038 1633.300049 343.233887 29364.810547 349.609772 1664.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016273326 PEPMASS=343.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)20-13(8-3-5-9-17)15(22)19-10-6-4-7-12(18)16(23)24/h12-13H,1,3-10,17-18H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=ASLYAAGADOFRRP-STQMWFEESA-N PUBMED=AP_224.mzML:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273326 SCANS=1299 53.24057 1450.660034 56.79747 1672.339966 58.57946 1457.619995 70.065941 58731.449219 86.060837 4129.02002 86.097054 6152.529785 96.082008 1744.339966 97.238564 1572.430054 98.096962 43228.660156 98.103302 2124.919922 113.107979 4744.040039 114.055489 29671.759766 125.071129 14769.339844 129.102341 12693.929688 130.049759 1969.449951 137.723434 1896.589966 142.086365 631527.5625 153.102066 4109.669922 155.117218 3529.800049 156.149643 2671.870117 158.081619 11694.040039 171.076584 2641.879883 174.161041 2086.97998 181.096939 28109.720703 203.672806 2093.780029 216.590851 1517.290039 227.138916 320312.03125 272.196777 596895.25 298.176575 2237.800049 303.333038 1633.300049 343.233887 29364.810547 349.609772 1664.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016273328 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_224.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273328 SCANS=1300 56.037121 1277.849976 63.527821 1319.02002 69.527893 1367.869995 69.718697 1106.47998 70.065887 60581.589844 72.081543 1399.48999 84.081207 3130.830078 86.097061 2441.449951 90.055489 5514.649902 91.058907 2115.949951 109.767097 1134.430054 112.112503 1790.030029 116.070847 288911.0 122.027199 6398.580078 122.422478 1617.23999 129.139038 2339.669922 151.983414 4542.120117 153.681641 1449.869995 206.517395 1749.469971 222.028717 1743.359985 228.158768 1572.48999 232.027771 2437.379883 262.524231 1416.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273330 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_224.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273330 SCANS=1301 51.023972 2457.0 58.350609 1575.219971 63.303551 2006.530029 74.097321 2670.669922 77.039703 7918.97998 78.047348 1892.199951 79.054947 14123.019531 90.296593 1792.079956 91.054466 19131.539062 92.546722 4446.359863 93.070442 28336.630859 95.049522 13416.410156 102.046608 2173.209961 103.054619 194926.359375 105.04496 2329.26001 105.070183 3287.449951 107.049561 55768.691406 108.891998 2388.620117 118.065491 2485.889893 119.073334 5002.350098 120.081017 4093608.25 121.06501 2908.439941 131.049194 128249.140625 149.059738 110049.976562 160.848663 1994.339966 166.086212 2179757.5 167.069901 3798.679932 321.134705 2167.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016273332 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)30-26(22(2)3)27(34)29-23(28(35)36)20-21-25(32)33/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/p-2/b12-11-/t23-,26-/m0/s1 INCHIAUX=ACRCVHFQGKTOSI-DZLQFSGCSA-L PUBMED=AP_224.mzML:scan:2996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273332 SCANS=1302 56.082909 1433.119995 62.47311 1322.02002 63.936649 1682.130005 69.238441 1895.219971 80.047981 1647.209961 81.070671 1790.540039 83.086563 1661.199951 88.112831 15499.129883 90.977379 2048.949951 92.547249 4363.47998 105.070412 4330.149902 107.085869 2979.820068 108.002663 1903.97998 109.10157 2137.429932 112.112801 1903.839966 115.289467 1674.77002 117.6278 1710.380005 121.101486 2581.899902 131.0858 2083.26001 133.101227 3389.090088 135.116928 2421.370117 142.43689 1867.25 143.085724 5231.600098 144.08139 8210.660156 145.084213 3033.129883 145.101166 11859.580078 147.117325 6175.120117 157.101974 7297.910156 159.116638 9941.070312 161.132767 2848.25 171.117065 6153.509766 183.117447 2372.110107 185.133255 3233.26001 199.147812 3710.5 211.148972 2340.100098 217.123581 5445.359863 231.139374 1940.380005 233.152817 3569.840088 235.379791 1742.829956 239.179611 4041.27002 253.19487 50435.300781 254.203629 4262.350098 281.22644 5009.680176 291.209961 2209.48999 298.153198 1851.839966 309.222198 4950.97998 327.231628 130662.429688 345.242004 14541.889648 366.375092 1972.079956 420.202667 2267.060059 437.444092 2198.98999 448.234375 2132.860107 466.241913 5380.450195 475.296967 2240.699951 488.938263 2107.909912 503.582977 2481.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016273334 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273334 SCANS=1303 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273336 PEPMASS=465.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C27H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(30)29-22-19-20-24(29)27(33)28-23-26(31)32/h9-10,24H,2-8,11-23H2,1H3,(H,28,33)(H,31,32)/b10-9-/t24-/m0/s1 INCHIAUX=FBIDATGMGUJTDL-DHSLYTQISA-N PUBMED=AP_224.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273336 SCANS=1304 51.961029 1324.089966 53.72821 1427.880005 56.961891 1505.680054 61.36327 1532.0 69.54493 1586.709961 73.292824 1602.359985 86.097061 11913.669922 92.5466 1955.650024 102.430206 1848.349976 103.123299 6015.370117 103.878067 2013.97998 105.069977 2573.120117 107.085541 4280.939941 119.085854 3753.0 121.101791 2199.820068 123.125366 2016.73999 131.085739 2143.76001 133.101486 3517.120117 135.116974 3312.060059 143.085358 10125.879883 145.100937 9952.129883 147.116714 5990.850098 149.132523 2484.040039 155.085098 2773.439941 157.101715 7061.029785 159.116745 14590.519531 161.132751 4024.02002 168.333679 1713.349976 168.788376 1906.810059 169.101959 3019.25 171.117172 11160.980469 173.132065 5410.680176 183.117493 3471.629883 185.132477 6140.859863 187.14917 2785.090088 197.132553 6465.740234 199.148849 10620.950195 211.147995 6034.27002 213.1642 4517.560059 225.164139 5553.810059 226.585724 1741.939941 251.179764 2881.620117 253.194885 103292.273438 266.392334 2142.860107 271.205597 78345.039062 281.226471 10657.160156 291.210724 2837.899902 309.221558 7488.069824 411.337097 23822.630859 429.346619 42834.648438 429.400696 3454.080078 447.357544 50448.050781 465.368469 161946.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016273338 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_224.mzML:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273338 SCANS=1305 55.018829 3359.780029 65.165329 1223.810059 85.486191 1515.189941 87.044739 7890.77002 89.381683 1361.030029 90.977524 3286.879883 94.065643 2322.689941 106.065598 1883.23999 115.039322 6891.589844 115.076141 6364.509766 120.044601 17548.429688 120.051407 1493.969971 120.081497 1620.599976 130.065231 33475.171875 130.07457 1911.060059 138.091934 1727.709961 143.070358 46125.429688 143.464951 1263.449951 144.044586 2719.199951 144.080765 14358.129883 146.060715 1922.819946 148.075623 72001.179688 154.065414 2503.070068 158.060089 45040.351562 162.091339 50251.21875 172.075577 34364.789062 176.071976 2423.719971 190.086288 67957.203125 194.818558 1464.040039 200.051727 1649.949951 200.070709 44036.351562 218.081116 120183.390625 234.961624 2270.340088 236.129166 4376.259766 240.233307 2973.72998 246.111496 3025.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016273341 PEPMASS=662.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-histidine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C36H67N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-33(44)42-32(27-30-28-39-29-41-30)34(45)43-31(35(46)47)24-23-26-40-36(37)38/h28-29,31-32H,2-27H2,1H3,(H,39,41)(H,42,44)(H,43,45)(H,46,47)(H4,37,38,40)/t31-,32-/m0/s1 INCHIAUX=AHHOJJBHTYHUEV-ACHIHNKUSA-N PUBMED=AP_224.mzML:scan:3325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273341 SCANS=1306 72.297043 1984.660034 78.115311 1874.069946 78.610817 1918.560059 88.11264 10102.25 93.606712 2101.070068 95.086273 2228.320068 105.070137 2709.969971 107.08622 2086.649902 107.266724 2162.929932 119.086189 2601.73999 133.101242 2786.879883 135.059418 2183.449951 143.085617 6657.970215 145.101486 4846.549805 147.117065 4954.540039 157.101608 3102.350098 159.117096 7361.029785 171.116501 6476.089844 217.120728 4168.799805 217.919708 2476.73999 239.180908 3207.860107 240.347702 2176.600098 251.179367 3001.889893 253.195053 39285.449219 254.201004 4377.040039 281.227783 2623.949951 287.114166 2200.870117 309.221069 4658.720215 327.231842 81600.1875 345.241974 8327.610352 350.341248 9634.240234 598.148499 2286.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016273343 PEPMASS=398.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tryptophan_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C22H27N3O4/c1-4-5-6-11-19(26)24-18(21(27)25-20(14(2)3)22(28)29)12-15-13-23-17-10-8-7-9-16(15)17/h1,7-10,13-14,18,20,23H,5-6,11-12H2,2-3H3,(H,24,26)(H,25,27)(H,28,29)/t18-,20-/m0/s1 INCHIAUX=DPDFMWKOWVDCHY-ICSRJNTNSA-N PUBMED=AP_224.mzML:scan:2079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273343 SCANS=1307 65.631561 1377.119995 74.06633 1466.180054 75.058456 1481.040039 89.039261 2649.129883 89.601486 1922.52002 95.049606 1837.459961 100.740479 1500.839966 103.297058 1487.98999 107.086098 3064.050049 109.101738 2103.25 116.049454 1896.26001 118.065308 5900.560059 119.086098 2104.27002 121.06501 4101.410156 121.101379 2022.050049 131.085571 2340.72998 133.101273 2477.189941 134.060272 5426.189941 143.085632 3967.830078 144.044403 57939.199219 145.101105 9146.150391 147.116547 3817.5 149.0233 4570.209961 157.100983 2939.820068 159.116684 6835.709961 161.132507 2770.0 162.054688 9507.080078 171.116364 5376.490234 173.131638 3705.590088 185.132462 2147.330078 188.034164 229382.265625 196.993851 1611.310059 197.132401 2049.679932 199.147797 3670.090088 216.065414 124060.046875 217.122787 3020.090088 219.137436 1795.969971 239.179749 5012.890137 253.195038 44825.941406 254.202545 4561.540039 279.795776 1888.910034 281.225616 4007.48999 309.220947 5995.410156 327.231598 98697.5 345.242401 31901.210938 353.148621 23893.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016273345 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273345 SCANS=1308 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273347 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273347 SCANS=1309 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273349 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_224.mzML:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273349 SCANS=1310 51.006119 1094.329956 55.055119 1894.869995 68.140282 1318.130005 74.006638 2102.580078 74.024353 1526.890015 91.374062 1120.949951 120.011543 5043.220215 120.99559 5647.890137 122.027153 7148.450195 125.857773 1443.849976 128.070694 5497.660156 151.98349 5371.810059 153.99939 4299.839844 156.047943 4899.52002 156.06546 4251.540039 177.998825 1713.630005 202.053162 55124.058594 204.068848 8548.169922 212.070389 1372.150024 214.850769 1425.900024 241.0103 1441.26001 241.030319 8302.0 323.073212 1987.130005 340.48175 1515.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016273351 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)20-9-5-3-7-13(18)16(23)21-10-6-4-8-14(19)17(24)25/h12-14H,3-11,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRCVAZOJQMZKNG-KBPBESRZSA-N PUBMED=AP_224.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273351 SCANS=1311 51.214039 1148.390015 58.065842 2779.040039 71.068169 1550.069946 80.123009 1422.439941 84.081383 3696.77002 84.461212 1474.449951 86.096893 5281.339844 92.548012 2206.47998 102.055153 3282.129883 124.612022 1626.51001 129.102371 111598.796875 129.968185 1349.160034 130.08609 4158.899902 158.117584 43445.421875 186.112885 6944.569824 203.132172 1591.75 203.756638 1588.579956 231.170151 16647.259766 289.336853 1874.329956 359.265228 4453.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016273353 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273353 SCANS=1312 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273355 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_224.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273355 SCANS=1313 53.243912 1184.390015 56.649799 1395.099976 61.56065 1178.319946 64.90461 1298.189941 64.999237 1185.790039 73.029083 1708.98999 74.006683 15287.139648 74.024132 2376.330078 86.097168 12567.179688 91.054817 7979.97998 92.01696 9928.05957 95.04937 3691.560059 117.996002 2531.199951 119.049599 12829.669922 120.011574 28077.880859 120.995293 1914.910034 122.027222 4959.069824 123.044243 21709.080078 131.993088 4503.350098 132.101959 13510.55957 136.006256 3492.040039 136.075684 71007.28125 144.013626 5506.759766 144.997421 2042.219971 146.026672 1679.5 147.043945 13042.549805 148.042664 12195.080078 151.983368 1831.609985 153.999222 3023.669922 159.95105 1909.189941 164.001099 25720.949219 164.037979 3638.389893 165.054626 62587.308594 169.097412 1964.410034 176.037369 1556.75 177.962112 4132.009766 177.99913 17797.349609 182.081131 62870.03125 184.909515 1508.060059 192.032501 64044.5 194.047867 15252.990234 195.024612 2160.929932 195.177612 1489.72998 205.994614 3506.320068 214.091217 2545.810059 214.154709 2799.800049 224.004242 2407.219971 240.231949 6368.819824 267.011139 4804.910156 267.045593 7127.709961 267.954926 1796.030029 268.263763 5881.310059 298.261993 1724.290039 313.052094 5863.560059 334.361481 1599.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016273357 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_224.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273357 SCANS=1314 53.969818 1287.699951 77.761032 1664.939941 82.328949 1525.459961 84.081512 5427.220215 86.09687 8774.55957 91.054802 38541.621094 92.553757 1965.689941 95.04953 18879.849609 103.054962 3053.98999 107.049454 2998.649902 118.065292 2035.97998 119.049347 83758.507812 121.065033 5157.839844 123.044197 123684.03125 131.6362 1709.469971 132.101578 2157.189941 136.075653 422639.6875 137.059464 2044.099976 147.032501 3681.25 147.044052 64286.289062 156.270309 1722.469971 160.076035 1807.780029 165.054565 357664.0625 172.075623 3889.889893 182.0811 330439.125 187.086258 1917.329956 189.102005 2497.959961 200.071289 2869.939941 204.030228 1851.800049 220.190216 1855.689941 247.043991 5089.580078 289.12027 5299.160156 317.115662 13104.080078 346.173859 5422.560059 363.200226 4645.740234 373.350128 1803.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016273359 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_224.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273359 SCANS=1315 69.070686 12800.790039 84.044907 4967.259766 86.097054 394896.1875 87.10022 1424.119995 94.558853 1388.579956 112.039726 5271.569824 132.101974 384673.1875 140.034012 13050.410156 158.04483 24219.070312 216.132523 3011.280029 218.09169 3787.570068 243.136261 1514.069946 244.126602 16322.339844 250.892502 1414.650024 253.653946 1590.079956 271.229156 1710.48999 289.186462 6827.970215 END IONS BEGIN IONS TITLE=CCMSLIB00016273362 PEPMASS=508.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C29H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27(33)32-24-19-21-26(32)28(34)31-23-18-17-20-25(30)29(35)36/h9-10,25-26H,2-8,11-24,30H2,1H3,(H,31,34)(H,35,36)/b10-9-/t25-,26-/m0/s1 INCHIAUX=HBWZYEUVQKDHCZ-WMCXYWROSA-N PUBMED=AP_224.mzML:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273362 SCANS=1316 56.945648 1497.01001 56.948639 1667.449951 60.62291 1447.0 72.081337 10211.110352 77.48333 1530.069946 79.139572 1655.390015 84.081131 2268.469971 92.825928 1635.550049 93.070419 2297.379883 95.086067 2791.300049 98.801353 1803.199951 105.070457 3939.51001 107.086143 2521.070068 112.112427 11519.820312 114.09185 4790.209961 116.671638 1865.180054 128.966568 1987.23999 129.138916 5202.120117 131.085632 3327.629883 133.100769 2663.719971 143.085663 8255.620117 145.101028 11768.679688 146.164551 2533.149902 147.11673 3684.560059 155.117966 5981.589844 157.101746 4051.810059 159.116714 9940.200195 161.132599 3249.360107 167.032639 2026.469971 169.100677 5609.040039 171.116684 9193.049805 173.132797 6059.580078 183.11702 5367.560059 185.13269 6554.720215 187.148071 3630.5 190.636124 1623.660034 197.132996 4177.75 199.148987 5226.100098 211.148743 2456.330078 213.16568 2755.98999 225.163788 3149.669922 231.797348 1808.25 243.42775 2022.72998 253.195038 37726.949219 271.205414 20674.839844 281.226746 7397.470215 384.290527 6689.089844 402.298798 15194.330078 416.312439 2525.090088 419.325958 3467.790039 420.310669 10092.44043 431.270844 2109.179932 434.326874 3721.149902 437.340515 2602.219971 455.363037 4361.240234 460.583405 2249.699951 472.388367 9806.530273 473.373291 11131.139648 490.400299 26130.990234 491.384583 19430.189453 508.410889 255365.625 END IONS BEGIN IONS TITLE=CCMSLIB00016273364 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_224.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273364 SCANS=1317 50.722649 1239.540039 70.35817 1687.400024 70.997017 1354.26001 71.086304 20016.320312 74.006416 2079.139893 74.024292 2145.580078 75.323952 1248.5 78.598793 1284.459961 83.332573 1387.800049 84.206032 1361.77002 99.081123 7636.419922 120.011452 12846.490234 120.995499 16321.179688 122.027237 19419.699219 124.112396 5552.810059 151.983505 27349.980469 153.998703 6350.959961 160.075104 1720.540039 161.203766 1561.819946 168.101746 6458.350098 172.079132 6883.77002 177.999496 5046.97998 179.362198 1479.569946 186.112488 3030.679932 195.025238 4199.600098 209.081955 3512.879883 210.076416 1738.650024 211.083221 1724.630005 212.08902 2162.110107 218.084396 156074.3125 218.554443 1666.319946 220.099838 15598.089844 222.074402 1780.560059 223.098373 8864.139648 224.087463 2023.52002 224.106186 12522.860352 226.093369 9685.889648 236.090698 2029.560059 237.099121 4896.299805 238.067169 1511.349976 238.105225 7782.970215 241.030823 47158.308594 247.084824 1702.170044 248.088272 2598.199951 254.102203 2464.090088 256.837952 1591.680054 264.110046 2608.429932 265.117126 4518.290039 266.1008 3776.639893 282.120728 2841.600098 283.127869 3694.540039 293.109772 2297.27002 295.129639 2001.839966 303.094604 1915.26001 311.083954 4485.930176 311.120758 7564.310059 321.105408 12049.450195 339.116455 279972.34375 339.175842 25592.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273366 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_224.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273366 SCANS=1318 69.070686 12800.790039 84.044907 4967.259766 86.097054 394896.1875 87.10022 1424.119995 94.558853 1388.579956 112.039726 5271.569824 132.101974 384673.1875 140.034012 13050.410156 158.04483 24219.070312 216.132523 3011.280029 218.09169 3787.570068 243.136261 1514.069946 244.126602 16322.339844 250.892502 1414.650024 253.653946 1590.079956 271.229156 1710.48999 289.186462 6827.970215 END IONS BEGIN IONS TITLE=CCMSLIB00016273368 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273368 SCANS=1319 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273370 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_224.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273370 SCANS=1320 53.969818 1287.699951 77.761032 1664.939941 82.328949 1525.459961 84.081512 5427.220215 86.09687 8774.55957 91.054802 38541.621094 92.553757 1965.689941 95.04953 18879.849609 103.054962 3053.98999 107.049454 2998.649902 118.065292 2035.97998 119.049347 83758.507812 121.065033 5157.839844 123.044197 123684.03125 131.6362 1709.469971 132.101578 2157.189941 136.075653 422639.6875 137.059464 2044.099976 147.032501 3681.25 147.044052 64286.289062 156.270309 1722.469971 160.076035 1807.780029 165.054565 357664.0625 172.075623 3889.889893 182.0811 330439.125 187.086258 1917.329956 189.102005 2497.959961 200.071289 2869.939941 204.030228 1851.800049 220.190216 1855.689941 247.043991 5089.580078 289.12027 5299.160156 317.115662 13104.080078 346.173859 5422.560059 363.200226 4645.740234 373.350128 1803.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016273372 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273372 SCANS=1321 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273375 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273375 SCANS=1322 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273377 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_224.mzML:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273377 SCANS=1323 55.018829 3359.780029 65.165329 1223.810059 85.486191 1515.189941 87.044739 7890.77002 89.381683 1361.030029 90.977524 3286.879883 94.065643 2322.689941 106.065598 1883.23999 115.039322 6891.589844 115.076141 6364.509766 120.044601 17548.429688 120.051407 1493.969971 120.081497 1620.599976 130.065231 33475.171875 130.07457 1911.060059 138.091934 1727.709961 143.070358 46125.429688 143.464951 1263.449951 144.044586 2719.199951 144.080765 14358.129883 146.060715 1922.819946 148.075623 72001.179688 154.065414 2503.070068 158.060089 45040.351562 162.091339 50251.21875 172.075577 34364.789062 176.071976 2423.719971 190.086288 67957.203125 194.818558 1464.040039 200.051727 1649.949951 200.070709 44036.351562 218.081116 120183.390625 234.961624 2270.340088 236.129166 4376.259766 240.233307 2973.72998 246.111496 3025.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016273379 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_224.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273379 SCANS=1324 69.070686 12800.790039 84.044907 4967.259766 86.097054 394896.1875 87.10022 1424.119995 94.558853 1388.579956 112.039726 5271.569824 132.101974 384673.1875 140.034012 13050.410156 158.04483 24219.070312 216.132523 3011.280029 218.09169 3787.570068 243.136261 1514.069946 244.126602 16322.339844 250.892502 1414.650024 253.653946 1590.079956 271.229156 1710.48999 289.186462 6827.970215 END IONS BEGIN IONS TITLE=CCMSLIB00016273380 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)20-10-6-4-7-13(19)16(23)21-14(17(24)25)8-3-5-9-18/h12-14H,3-11,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=QTSWMDJUTHFRCL-KBPBESRZSA-N PUBMED=AP_224.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273380 SCANS=1325 51.214039 1148.390015 58.065842 2779.040039 71.068169 1550.069946 80.123009 1422.439941 84.081383 3696.77002 84.461212 1474.449951 86.096893 5281.339844 92.548012 2206.47998 102.055153 3282.129883 124.612022 1626.51001 129.102371 111598.796875 129.968185 1349.160034 130.08609 4158.899902 158.117584 43445.421875 186.112885 6944.569824 203.132172 1591.75 203.756638 1588.579956 231.170151 16647.259766 289.336853 1874.329956 359.265228 4453.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016273383 PEPMASS=584.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartic acid_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C33H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(37)35-29(33(41)42)23-31(38)36-28(32(39)40)22-25-24-34-27-20-18-17-19-26(25)27/h9-10,17-20,24,28-29,34H,2-8,11-16,21-23H2,1H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/b10-9-/t28-,29-/m0/s1 INCHIAUX=PKUWGGAESDJDMQ-ZZMAAMMKSA-N PUBMED=AP_224.mzML:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273383 SCANS=1326 58.812019 1928.390015 62.085701 1735.930054 64.029297 1614.819946 86.982948 1686.609985 121.101418 2107.820068 135.267609 1818.780029 144.080948 47998.949219 161.107391 11931.55957 205.097717 5744.839844 210.804657 1858.73999 253.196136 6491.680176 327.232452 13973.650391 345.238831 2651.649902 407.216522 19522.730469 525.379089 2085.47998 538.312378 16849.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016273384 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_224.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273384 SCANS=1327 51.023972 2457.0 58.350609 1575.219971 63.303551 2006.530029 74.097321 2670.669922 77.039703 7918.97998 78.047348 1892.199951 79.054947 14123.019531 90.296593 1792.079956 91.054466 19131.539062 92.546722 4446.359863 93.070442 28336.630859 95.049522 13416.410156 102.046608 2173.209961 103.054619 194926.359375 105.04496 2329.26001 105.070183 3287.449951 107.049561 55768.691406 108.891998 2388.620117 118.065491 2485.889893 119.073334 5002.350098 120.081017 4093608.25 121.06501 2908.439941 131.049194 128249.140625 149.059738 110049.976562 160.848663 1994.339966 166.086212 2179757.5 167.069901 3798.679932 321.134705 2167.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016273386 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_224.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273386 SCANS=1328 56.037121 1277.849976 63.527821 1319.02002 69.527893 1367.869995 69.718697 1106.47998 70.065887 60581.589844 72.081543 1399.48999 84.081207 3130.830078 86.097061 2441.449951 90.055489 5514.649902 91.058907 2115.949951 109.767097 1134.430054 112.112503 1790.030029 116.070847 288911.0 122.027199 6398.580078 122.422478 1617.23999 129.139038 2339.669922 151.983414 4542.120117 153.681641 1449.869995 206.517395 1749.469971 222.028717 1743.359985 228.158768 1572.48999 232.027771 2437.379883 262.524231 1416.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273388 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273388 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273388 SCANS=1329 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273390 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273390 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273390 SCANS=1330 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273392 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_224.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273392 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273392 SCANS=1331 53.243912 1184.390015 56.649799 1395.099976 61.56065 1178.319946 64.90461 1298.189941 64.999237 1185.790039 73.029083 1708.98999 74.006683 15287.139648 74.024132 2376.330078 86.097168 12567.179688 91.054817 7979.97998 92.01696 9928.05957 95.04937 3691.560059 117.996002 2531.199951 119.049599 12829.669922 120.011574 28077.880859 120.995293 1914.910034 122.027222 4959.069824 123.044243 21709.080078 131.993088 4503.350098 132.101959 13510.55957 136.006256 3492.040039 136.075684 71007.28125 144.013626 5506.759766 144.997421 2042.219971 146.026672 1679.5 147.043945 13042.549805 148.042664 12195.080078 151.983368 1831.609985 153.999222 3023.669922 159.95105 1909.189941 164.001099 25720.949219 164.037979 3638.389893 165.054626 62587.308594 169.097412 1964.410034 176.037369 1556.75 177.962112 4132.009766 177.99913 17797.349609 182.081131 62870.03125 184.909515 1508.060059 192.032501 64044.5 194.047867 15252.990234 195.024612 2160.929932 195.177612 1489.72998 205.994614 3506.320068 214.091217 2545.810059 214.154709 2799.800049 224.004242 2407.219971 240.231949 6368.819824 267.011139 4804.910156 267.045593 7127.709961 267.954926 1796.030029 268.263763 5881.310059 298.261993 1724.290039 313.052094 5863.560059 334.361481 1599.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016273394 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_224.mzML:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273394 SCANS=1332 51.648949 1573.650024 56.050369 80387.390625 60.527191 1228.109985 61.01152 43323.410156 72.081413 3894.189941 74.024338 4882.950195 74.060753 9537.740234 84.044952 6872.879883 84.081299 4263.939941 85.028976 5324.850098 87.02684 16116.610352 102.055389 68018.882812 102.062149 3700.860107 104.053253 366708.96875 105.0373 3551.5 112.039162 1980.839966 112.112198 4324.459961 112.423271 1546.689941 122.600754 1740.359985 124.077332 1639.189941 124.086983 2775.52002 129.138458 2220.340088 133.031815 408694.03125 136.087173 3737.139893 138.102341 4828.790039 140.033951 5450.720215 150.058319 777939.1875 152.101624 1675.310059 158.044418 9375.370117 162.091141 3003.72998 168.059235 11858.419922 186.069656 10304.990234 192.357773 1482.910034 192.537857 1518.959961 273.149658 2001.939941 307.088898 2983.310059 307.164032 3105.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016273395 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-23(20-21-25(32)33)27(34)30-26(22(2)3)28(35)36/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/p-1/b12-11-/t23-,26-/m0/s1 INCHIAUX=ICZCIZPZWOXDNB-DZLQFSGCSA-M PUBMED=AP_224.mzML:scan:2996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273395 SCANS=1333 56.082909 1433.119995 62.47311 1322.02002 63.936649 1682.130005 69.238441 1895.219971 80.047981 1647.209961 81.070671 1790.540039 83.086563 1661.199951 88.112831 15499.129883 90.977379 2048.949951 92.547249 4363.47998 105.070412 4330.149902 107.085869 2979.820068 108.002663 1903.97998 109.10157 2137.429932 112.112801 1903.839966 115.289467 1674.77002 117.6278 1710.380005 121.101486 2581.899902 131.0858 2083.26001 133.101227 3389.090088 135.116928 2421.370117 142.43689 1867.25 143.085724 5231.600098 144.08139 8210.660156 145.084213 3033.129883 145.101166 11859.580078 147.117325 6175.120117 157.101974 7297.910156 159.116638 9941.070312 161.132767 2848.25 171.117065 6153.509766 183.117447 2372.110107 185.133255 3233.26001 199.147812 3710.5 211.148972 2340.100098 217.123581 5445.359863 231.139374 1940.380005 233.152817 3569.840088 235.379791 1742.829956 239.179611 4041.27002 253.19487 50435.300781 254.203629 4262.350098 281.22644 5009.680176 291.209961 2209.48999 298.153198 1851.839966 309.222198 4950.97998 327.231628 130662.429688 345.242004 14541.889648 366.375092 1972.079956 420.202667 2267.060059 437.444092 2198.98999 448.234375 2132.860107 466.241913 5380.450195 475.296967 2240.699951 488.938263 2107.909912 503.582977 2481.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016273397 PEPMASS=584.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-tryptophan_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C33H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(37)35-28(32(40)36-29(33(41)42)23-31(38)39)22-25-24-34-27-20-18-17-19-26(25)27/h9-10,17-20,24,28-29,34H,2-8,11-16,21-23H2,1H3,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JHLLHWUPSZOEJJ-ZZMAAMMKSA-N PUBMED=AP_224.mzML:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273397 SCANS=1334 58.812019 1928.390015 62.085701 1735.930054 64.029297 1614.819946 86.982948 1686.609985 121.101418 2107.820068 135.267609 1818.780029 144.080948 47998.949219 161.107391 11931.55957 205.097717 5744.839844 210.804657 1858.73999 253.196136 6491.680176 327.232452 13973.650391 345.238831 2651.649902 407.216522 19522.730469 525.379089 2085.47998 538.312378 16849.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016273398 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_224.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273398 SCANS=1335 50.722649 1239.540039 70.35817 1687.400024 70.997017 1354.26001 71.086304 20016.320312 74.006416 2079.139893 74.024292 2145.580078 75.323952 1248.5 78.598793 1284.459961 83.332573 1387.800049 84.206032 1361.77002 99.081123 7636.419922 120.011452 12846.490234 120.995499 16321.179688 122.027237 19419.699219 124.112396 5552.810059 151.983505 27349.980469 153.998703 6350.959961 160.075104 1720.540039 161.203766 1561.819946 168.101746 6458.350098 172.079132 6883.77002 177.999496 5046.97998 179.362198 1479.569946 186.112488 3030.679932 195.025238 4199.600098 209.081955 3512.879883 210.076416 1738.650024 211.083221 1724.630005 212.08902 2162.110107 218.084396 156074.3125 218.554443 1666.319946 220.099838 15598.089844 222.074402 1780.560059 223.098373 8864.139648 224.087463 2023.52002 224.106186 12522.860352 226.093369 9685.889648 236.090698 2029.560059 237.099121 4896.299805 238.067169 1511.349976 238.105225 7782.970215 241.030823 47158.308594 247.084824 1702.170044 248.088272 2598.199951 254.102203 2464.090088 256.837952 1591.680054 264.110046 2608.429932 265.117126 4518.290039 266.1008 3776.639893 282.120728 2841.600098 283.127869 3694.540039 293.109772 2297.27002 295.129639 2001.839966 303.094604 1915.26001 311.083954 4485.930176 311.120758 7564.310059 321.105408 12049.450195 339.116455 279972.34375 339.175842 25592.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273399 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_224.mzML:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273399 SCANS=1336 51.648949 1573.650024 56.050369 80387.390625 60.527191 1228.109985 61.01152 43323.410156 72.081413 3894.189941 74.024338 4882.950195 74.060753 9537.740234 84.044952 6872.879883 84.081299 4263.939941 85.028976 5324.850098 87.02684 16116.610352 102.055389 68018.882812 102.062149 3700.860107 104.053253 366708.96875 105.0373 3551.5 112.039162 1980.839966 112.112198 4324.459961 112.423271 1546.689941 122.600754 1740.359985 124.077332 1639.189941 124.086983 2775.52002 129.138458 2220.340088 133.031815 408694.03125 136.087173 3737.139893 138.102341 4828.790039 140.033951 5450.720215 150.058319 777939.1875 152.101624 1675.310059 158.044418 9375.370117 162.091141 3003.72998 168.059235 11858.419922 186.069656 10304.990234 192.357773 1482.910034 192.537857 1518.959961 273.149658 2001.939941 307.088898 2983.310059 307.164032 3105.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016273400 PEPMASS=393.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-histidine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H32N4O4/c1-3-4-5-6-7-8-9-10-11-18(25)23-15(2)19(26)24-17(20(27)28)12-16-13-21-14-22-16/h3,13-15,17H,1,4-12H2,2H3,(H,21,22)(H,23,25)(H,24,26)(H,27,28)/t15-,17-/m0/s1 INCHIAUX=ITRGDTVTSNYSMV-RDJZCZTQSA-N PUBMED=AP_224.mzML:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273400 SCANS=1337 58.06601 3616.72998 66.573997 1459.609985 77.720009 1350.72998 84.081352 5525.459961 86.097023 13769.0 87.787552 1761.280029 92.692078 1525.349976 100.362534 1914.97998 103.054863 4021.820068 103.123466 5484.470215 105.069946 2382.199951 119.07338 6896.370117 120.081032 115495.171875 129.102402 162132.40625 131.085739 5662.02002 132.403381 1712.109985 146.060242 17044.339844 148.112137 44144.269531 158.080811 2187.530029 164.07048 8159.72998 170.826233 1795.449951 171.420425 1662.859985 174.160126 5010.939941 175.086624 1605.689941 181.055176 1726.810059 183.223862 1444.969971 192.101913 249105.0625 199.863876 1894.589966 220.096756 7509.259766 231.11412 2790.919922 265.15451 21101.349609 277.154694 117943.46875 322.212402 196598.859375 348.189819 2248.419922 393.249115 12061.44043 END IONS BEGIN IONS TITLE=CCMSLIB00016273401 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_224.mzML:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273401 SCANS=1338 51.648949 1573.650024 56.050369 80387.390625 60.527191 1228.109985 61.01152 43323.410156 72.081413 3894.189941 74.024338 4882.950195 74.060753 9537.740234 84.044952 6872.879883 84.081299 4263.939941 85.028976 5324.850098 87.02684 16116.610352 102.055389 68018.882812 102.062149 3700.860107 104.053253 366708.96875 105.0373 3551.5 112.039162 1980.839966 112.112198 4324.459961 112.423271 1546.689941 122.600754 1740.359985 124.077332 1639.189941 124.086983 2775.52002 129.138458 2220.340088 133.031815 408694.03125 136.087173 3737.139893 138.102341 4828.790039 140.033951 5450.720215 150.058319 777939.1875 152.101624 1675.310059 158.044418 9375.370117 162.091141 3003.72998 168.059235 11858.419922 186.069656 10304.990234 192.357773 1482.910034 192.537857 1518.959961 273.149658 2001.939941 307.088898 2983.310059 307.164032 3105.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016273402 PEPMASS=584.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartate_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(37)35-28(23-31(38)39)32(40)36-29(33(41)42)22-25-24-34-27-20-18-17-19-26(25)27/h9-10,17-20,24,28-29,34H,2-8,11-16,21-23H2,1H3,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/p-1/b10-9-/t28-,29-/m0/s1 INCHIAUX=ICTQUAPVFKZCPS-ZZMAAMMKSA-M PUBMED=AP_224.mzML:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273402 SCANS=1339 58.812019 1928.390015 62.085701 1735.930054 64.029297 1614.819946 86.982948 1686.609985 121.101418 2107.820068 135.267609 1818.780029 144.080948 47998.949219 161.107391 11931.55957 205.097717 5744.839844 210.804657 1858.73999 253.196136 6491.680176 327.232452 13973.650391 345.238831 2651.649902 407.216522 19522.730469 525.379089 2085.47998 538.312378 16849.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016273403 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_224.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273403 SCANS=1340 69.070686 12800.790039 84.044907 4967.259766 86.097054 394896.1875 87.10022 1424.119995 94.558853 1388.579956 112.039726 5271.569824 132.101974 384673.1875 140.034012 13050.410156 158.04483 24219.070312 216.132523 3011.280029 218.09169 3787.570068 243.136261 1514.069946 244.126602 16322.339844 250.892502 1414.650024 253.653946 1590.079956 271.229156 1710.48999 289.186462 6827.970215 END IONS BEGIN IONS TITLE=CCMSLIB00016273405 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_224.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273405 SCANS=1341 53.243912 1184.390015 56.649799 1395.099976 61.56065 1178.319946 64.90461 1298.189941 64.999237 1185.790039 73.029083 1708.98999 74.006683 15287.139648 74.024132 2376.330078 86.097168 12567.179688 91.054817 7979.97998 92.01696 9928.05957 95.04937 3691.560059 117.996002 2531.199951 119.049599 12829.669922 120.011574 28077.880859 120.995293 1914.910034 122.027222 4959.069824 123.044243 21709.080078 131.993088 4503.350098 132.101959 13510.55957 136.006256 3492.040039 136.075684 71007.28125 144.013626 5506.759766 144.997421 2042.219971 146.026672 1679.5 147.043945 13042.549805 148.042664 12195.080078 151.983368 1831.609985 153.999222 3023.669922 159.95105 1909.189941 164.001099 25720.949219 164.037979 3638.389893 165.054626 62587.308594 169.097412 1964.410034 176.037369 1556.75 177.962112 4132.009766 177.99913 17797.349609 182.081131 62870.03125 184.909515 1508.060059 192.032501 64044.5 194.047867 15252.990234 195.024612 2160.929932 195.177612 1489.72998 205.994614 3506.320068 214.091217 2545.810059 214.154709 2799.800049 224.004242 2407.219971 240.231949 6368.819824 267.011139 4804.910156 267.045593 7127.709961 267.954926 1796.030029 268.263763 5881.310059 298.261993 1724.290039 313.052094 5863.560059 334.361481 1599.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016273407 PEPMASS=493.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-histidine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(32)30-23(18-22-19-28-20-29-22)26(33)31-25(21(2)3)27(34)35/h19-21,23,25H,4-18H2,1-3H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t23-,25-/m0/s1 INCHIAUX=XBYYLBYWJPXFAI-ZCYQVOJMSA-N PUBMED=AP_224.mzML:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273407 SCANS=1342 69.374413 1541.410034 69.740227 1615.880005 72.081383 2136.820068 75.365967 1810.0 86.781723 1520.550049 90.977242 3962.909912 105.070343 1918.319946 106.551971 1582.579956 112.130913 1701.829956 114.102707 4287.899902 119.086128 2428.790039 128.80101 1688.829956 133.605804 1939.189941 134.550171 1724.849976 137.306381 1560.51001 143.085831 2392.060059 145.101349 2915.320068 147.117706 2436.360107 159.116806 5000.25 171.116348 2273.310059 173.132523 2084.949951 185.132919 2834.909912 197.131805 2439.23999 199.148895 4076.439941 209.917679 2157.830078 211.147339 2300.189941 237.858795 1725.420044 253.194733 28216.089844 271.205688 7645.569824 281.226654 4179.319824 288.920258 2443.699951 422.319641 2918.159912 475.364227 3543.300049 493.374664 147851.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273409 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)30-24(21-22-26(32)33)27(34)29-23(2)28(35)36/h10-11,23-24H,3-9,12-22H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/p-1/b11-10-/t23-,24-/m0/s1 INCHIAUX=PNKCXIWWZSDRHE-XCOSKEMDSA-M PUBMED=AP_224.mzML:scan:2996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273409 SCANS=1343 56.082909 1433.119995 62.47311 1322.02002 63.936649 1682.130005 69.238441 1895.219971 80.047981 1647.209961 81.070671 1790.540039 83.086563 1661.199951 88.112831 15499.129883 90.977379 2048.949951 92.547249 4363.47998 105.070412 4330.149902 107.085869 2979.820068 108.002663 1903.97998 109.10157 2137.429932 112.112801 1903.839966 115.289467 1674.77002 117.6278 1710.380005 121.101486 2581.899902 131.0858 2083.26001 133.101227 3389.090088 135.116928 2421.370117 142.43689 1867.25 143.085724 5231.600098 144.08139 8210.660156 145.084213 3033.129883 145.101166 11859.580078 147.117325 6175.120117 157.101974 7297.910156 159.116638 9941.070312 161.132767 2848.25 171.117065 6153.509766 183.117447 2372.110107 185.133255 3233.26001 199.147812 3710.5 211.148972 2340.100098 217.123581 5445.359863 231.139374 1940.380005 233.152817 3569.840088 235.379791 1742.829956 239.179611 4041.27002 253.19487 50435.300781 254.203629 4262.350098 281.22644 5009.680176 291.209961 2209.48999 298.153198 1851.839966 309.222198 4950.97998 327.231628 130662.429688 345.242004 14541.889648 366.375092 1972.079956 420.202667 2267.060059 437.444092 2198.98999 448.234375 2132.860107 466.241913 5380.450195 475.296967 2240.699951 488.938263 2107.909912 503.582977 2481.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016273411 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_224.mzML:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273411 SCANS=1344 51.648949 1573.650024 56.050369 80387.390625 60.527191 1228.109985 61.01152 43323.410156 72.081413 3894.189941 74.024338 4882.950195 74.060753 9537.740234 84.044952 6872.879883 84.081299 4263.939941 85.028976 5324.850098 87.02684 16116.610352 102.055389 68018.882812 102.062149 3700.860107 104.053253 366708.96875 105.0373 3551.5 112.039162 1980.839966 112.112198 4324.459961 112.423271 1546.689941 122.600754 1740.359985 124.077332 1639.189941 124.086983 2775.52002 129.138458 2220.340088 133.031815 408694.03125 136.087173 3737.139893 138.102341 4828.790039 140.033951 5450.720215 150.058319 777939.1875 152.101624 1675.310059 158.044418 9375.370117 162.091141 3003.72998 168.059235 11858.419922 186.069656 10304.990234 192.357773 1482.910034 192.537857 1518.959961 273.149658 2001.939941 307.088898 2983.310059 307.164032 3105.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016273413 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_224.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273413 SCANS=1345 53.243912 1184.390015 56.649799 1395.099976 61.56065 1178.319946 64.90461 1298.189941 64.999237 1185.790039 73.029083 1708.98999 74.006683 15287.139648 74.024132 2376.330078 86.097168 12567.179688 91.054817 7979.97998 92.01696 9928.05957 95.04937 3691.560059 117.996002 2531.199951 119.049599 12829.669922 120.011574 28077.880859 120.995293 1914.910034 122.027222 4959.069824 123.044243 21709.080078 131.993088 4503.350098 132.101959 13510.55957 136.006256 3492.040039 136.075684 71007.28125 144.013626 5506.759766 144.997421 2042.219971 146.026672 1679.5 147.043945 13042.549805 148.042664 12195.080078 151.983368 1831.609985 153.999222 3023.669922 159.95105 1909.189941 164.001099 25720.949219 164.037979 3638.389893 165.054626 62587.308594 169.097412 1964.410034 176.037369 1556.75 177.962112 4132.009766 177.99913 17797.349609 182.081131 62870.03125 184.909515 1508.060059 192.032501 64044.5 194.047867 15252.990234 195.024612 2160.929932 195.177612 1489.72998 205.994614 3506.320068 214.091217 2545.810059 214.154709 2799.800049 224.004242 2407.219971 240.231949 6368.819824 267.011139 4804.910156 267.045593 7127.709961 267.954926 1796.030029 268.263763 5881.310059 298.261993 1724.290039 313.052094 5863.560059 334.361481 1599.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016273415 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_224.mzML:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273415 SCANS=1346 51.006119 1094.329956 55.055119 1894.869995 68.140282 1318.130005 74.006638 2102.580078 74.024353 1526.890015 91.374062 1120.949951 120.011543 5043.220215 120.99559 5647.890137 122.027153 7148.450195 125.857773 1443.849976 128.070694 5497.660156 151.98349 5371.810059 153.99939 4299.839844 156.047943 4899.52002 156.06546 4251.540039 177.998825 1713.630005 202.053162 55124.058594 204.068848 8548.169922 212.070389 1372.150024 214.850769 1425.900024 241.0103 1441.26001 241.030319 8302.0 323.073212 1987.130005 340.48175 1515.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016273417 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_224.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273417 SCANS=1347 57.054951 1306.380005 70.188942 1356.829956 70.79863 1165.030029 77.881607 1386.910034 91.054779 14333.419922 93.07045 36677.550781 95.049744 5508.439941 103.05471 18991.519531 116.071274 1699.97998 119.049637 1813.209961 121.065041 504305.5625 135.044022 2392.870117 146.060287 8754.349609 147.044327 2054.179932 149.096085 21903.609375 158.914749 1633.699951 164.070511 205648.90625 165.054688 8562.200195 168.670074 1489.880005 192.102127 16617.640625 193.085968 55230.75 198.185349 3687.360107 201.196121 3336.290039 204.22377 1667.339966 208.060379 39436.910156 236.091583 341488.84375 238.143829 1879.52002 254.100906 2600.120117 268.263702 1664.599976 282.133911 7520.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016273419 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_224.mzML:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273419 SCANS=1348 51.648949 1573.650024 56.050369 80387.390625 60.527191 1228.109985 61.01152 43323.410156 72.081413 3894.189941 74.024338 4882.950195 74.060753 9537.740234 84.044952 6872.879883 84.081299 4263.939941 85.028976 5324.850098 87.02684 16116.610352 102.055389 68018.882812 102.062149 3700.860107 104.053253 366708.96875 105.0373 3551.5 112.039162 1980.839966 112.112198 4324.459961 112.423271 1546.689941 122.600754 1740.359985 124.077332 1639.189941 124.086983 2775.52002 129.138458 2220.340088 133.031815 408694.03125 136.087173 3737.139893 138.102341 4828.790039 140.033951 5450.720215 150.058319 777939.1875 152.101624 1675.310059 158.044418 9375.370117 162.091141 3003.72998 168.059235 11858.419922 186.069656 10304.990234 192.357773 1482.910034 192.537857 1518.959961 273.149658 2001.939941 307.088898 2983.310059 307.164032 3105.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016273422 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_224.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273422 SCANS=1349 51.023972 2457.0 58.350609 1575.219971 63.303551 2006.530029 74.097321 2670.669922 77.039703 7918.97998 78.047348 1892.199951 79.054947 14123.019531 90.296593 1792.079956 91.054466 19131.539062 92.546722 4446.359863 93.070442 28336.630859 95.049522 13416.410156 102.046608 2173.209961 103.054619 194926.359375 105.04496 2329.26001 105.070183 3287.449951 107.049561 55768.691406 108.891998 2388.620117 118.065491 2485.889893 119.073334 5002.350098 120.081017 4093608.25 121.06501 2908.439941 131.049194 128249.140625 149.059738 110049.976562 160.848663 1994.339966 166.086212 2179757.5 167.069901 3798.679932 321.134705 2167.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016273425 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273425 SCANS=1350 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273427 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273427 SCANS=1351 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273429 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_224.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273429 SCANS=1352 53.243912 1184.390015 56.649799 1395.099976 61.56065 1178.319946 64.90461 1298.189941 64.999237 1185.790039 73.029083 1708.98999 74.006683 15287.139648 74.024132 2376.330078 86.097168 12567.179688 91.054817 7979.97998 92.01696 9928.05957 95.04937 3691.560059 117.996002 2531.199951 119.049599 12829.669922 120.011574 28077.880859 120.995293 1914.910034 122.027222 4959.069824 123.044243 21709.080078 131.993088 4503.350098 132.101959 13510.55957 136.006256 3492.040039 136.075684 71007.28125 144.013626 5506.759766 144.997421 2042.219971 146.026672 1679.5 147.043945 13042.549805 148.042664 12195.080078 151.983368 1831.609985 153.999222 3023.669922 159.95105 1909.189941 164.001099 25720.949219 164.037979 3638.389893 165.054626 62587.308594 169.097412 1964.410034 176.037369 1556.75 177.962112 4132.009766 177.99913 17797.349609 182.081131 62870.03125 184.909515 1508.060059 192.032501 64044.5 194.047867 15252.990234 195.024612 2160.929932 195.177612 1489.72998 205.994614 3506.320068 214.091217 2545.810059 214.154709 2799.800049 224.004242 2407.219971 240.231949 6368.819824 267.011139 4804.910156 267.045593 7127.709961 267.954926 1796.030029 268.263763 5881.310059 298.261993 1724.290039 313.052094 5863.560059 334.361481 1599.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016273431 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273431 SCANS=1353 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273433 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273433 SCANS=1354 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273435 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_224.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273435 SCANS=1355 56.037121 1277.849976 63.527821 1319.02002 69.527893 1367.869995 69.718697 1106.47998 70.065887 60581.589844 72.081543 1399.48999 84.081207 3130.830078 86.097061 2441.449951 90.055489 5514.649902 91.058907 2115.949951 109.767097 1134.430054 112.112503 1790.030029 116.070847 288911.0 122.027199 6398.580078 122.422478 1617.23999 129.139038 2339.669922 151.983414 4542.120117 153.681641 1449.869995 206.517395 1749.469971 222.028717 1743.359985 228.158768 1572.48999 232.027771 2437.379883 262.524231 1416.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273437 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_224.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273437 SCANS=1356 50.722649 1239.540039 70.35817 1687.400024 70.997017 1354.26001 71.086304 20016.320312 74.006416 2079.139893 74.024292 2145.580078 75.323952 1248.5 78.598793 1284.459961 83.332573 1387.800049 84.206032 1361.77002 99.081123 7636.419922 120.011452 12846.490234 120.995499 16321.179688 122.027237 19419.699219 124.112396 5552.810059 151.983505 27349.980469 153.998703 6350.959961 160.075104 1720.540039 161.203766 1561.819946 168.101746 6458.350098 172.079132 6883.77002 177.999496 5046.97998 179.362198 1479.569946 186.112488 3030.679932 195.025238 4199.600098 209.081955 3512.879883 210.076416 1738.650024 211.083221 1724.630005 212.08902 2162.110107 218.084396 156074.3125 218.554443 1666.319946 220.099838 15598.089844 222.074402 1780.560059 223.098373 8864.139648 224.087463 2023.52002 224.106186 12522.860352 226.093369 9685.889648 236.090698 2029.560059 237.099121 4896.299805 238.067169 1511.349976 238.105225 7782.970215 241.030823 47158.308594 247.084824 1702.170044 248.088272 2598.199951 254.102203 2464.090088 256.837952 1591.680054 264.110046 2608.429932 265.117126 4518.290039 266.1008 3776.639893 282.120728 2841.600098 283.127869 3694.540039 293.109772 2297.27002 295.129639 2001.839966 303.094604 1915.26001 311.083954 4485.930176 311.120758 7564.310059 321.105408 12049.450195 339.116455 279972.34375 339.175842 25592.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273440 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273440 SCANS=1357 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273442 PEPMASS=343.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)19-10-6-4-7-12(18)15(22)20-13(16(23)24)8-3-5-9-17/h12-13H,1,3-10,17-18H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=XXDQDFPYMJZCMZ-STQMWFEESA-N PUBMED=AP_224.mzML:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273442 SCANS=1358 53.24057 1450.660034 56.79747 1672.339966 58.57946 1457.619995 70.065941 58731.449219 86.060837 4129.02002 86.097054 6152.529785 96.082008 1744.339966 97.238564 1572.430054 98.096962 43228.660156 98.103302 2124.919922 113.107979 4744.040039 114.055489 29671.759766 125.071129 14769.339844 129.102341 12693.929688 130.049759 1969.449951 137.723434 1896.589966 142.086365 631527.5625 153.102066 4109.669922 155.117218 3529.800049 156.149643 2671.870117 158.081619 11694.040039 171.076584 2641.879883 174.161041 2086.97998 181.096939 28109.720703 203.672806 2093.780029 216.590851 1517.290039 227.138916 320312.03125 272.196777 596895.25 298.176575 2237.800049 303.333038 1633.300049 343.233887 29364.810547 349.609772 1664.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016273444 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_224.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273444 SCANS=1359 55.05497 6085.330078 57.07077 18767.679688 61.176361 1198.300049 62.191639 1259.079956 70.06588 25403.609375 71.069122 5264.680176 83.08625 9769.870117 88.112671 4156.75 95.085808 2300.639893 98.984619 8458.860352 99.081429 1693.380005 101.096519 22693.890625 109.101784 2169.939941 116.07093 65298.230469 117.07457 14017.889648 122.328133 1577.609985 135.11586 1460.609985 140.458221 1855.130005 142.122223 1752.449951 143.010498 10558.589844 144.080643 38703.039062 145.085312 1595.290039 161.10672 3740.949951 199.054108 2601.110107 199.072815 53608.949219 214.216339 4463.290039 299.16156 13760.469727 328.347504 2540.149902 329.351837 1787.619995 335.311646 2212.840088 381.319031 33164.558594 399.230652 2395.199951 399.429413 53461.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273446 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_224.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273446 SCANS=1360 55.05497 6085.330078 57.07077 18767.679688 61.176361 1198.300049 62.191639 1259.079956 70.06588 25403.609375 71.069122 5264.680176 83.08625 9769.870117 88.112671 4156.75 95.085808 2300.639893 98.984619 8458.860352 99.081429 1693.380005 101.096519 22693.890625 109.101784 2169.939941 116.07093 65298.230469 117.07457 14017.889648 122.328133 1577.609985 135.11586 1460.609985 140.458221 1855.130005 142.122223 1752.449951 143.010498 10558.589844 144.080643 38703.039062 145.085312 1595.290039 161.10672 3740.949951 199.054108 2601.110107 199.072815 53608.949219 214.216339 4463.290039 299.16156 13760.469727 328.347504 2540.149902 329.351837 1787.619995 335.311646 2212.840088 381.319031 33164.558594 399.230652 2395.199951 399.429413 53461.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273448 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273448 SCANS=1361 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273450 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_224.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273450 SCANS=1362 51.023972 2457.0 58.350609 1575.219971 63.303551 2006.530029 74.097321 2670.669922 77.039703 7918.97998 78.047348 1892.199951 79.054947 14123.019531 90.296593 1792.079956 91.054466 19131.539062 92.546722 4446.359863 93.070442 28336.630859 95.049522 13416.410156 102.046608 2173.209961 103.054619 194926.359375 105.04496 2329.26001 105.070183 3287.449951 107.049561 55768.691406 108.891998 2388.620117 118.065491 2485.889893 119.073334 5002.350098 120.081017 4093608.25 121.06501 2908.439941 131.049194 128249.140625 149.059738 110049.976562 160.848663 1994.339966 166.086212 2179757.5 167.069901 3798.679932 321.134705 2167.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016273452 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_224.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273452 SCANS=1363 69.070686 12800.790039 84.044907 4967.259766 86.097054 394896.1875 87.10022 1424.119995 94.558853 1388.579956 112.039726 5271.569824 132.101974 384673.1875 140.034012 13050.410156 158.04483 24219.070312 216.132523 3011.280029 218.09169 3787.570068 243.136261 1514.069946 244.126602 16322.339844 250.892502 1414.650024 253.653946 1590.079956 271.229156 1710.48999 289.186462 6827.970215 END IONS BEGIN IONS TITLE=CCMSLIB00016273454 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_224.mzML:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273454 SCANS=1364 55.018829 3359.780029 65.165329 1223.810059 85.486191 1515.189941 87.044739 7890.77002 89.381683 1361.030029 90.977524 3286.879883 94.065643 2322.689941 106.065598 1883.23999 115.039322 6891.589844 115.076141 6364.509766 120.044601 17548.429688 120.051407 1493.969971 120.081497 1620.599976 130.065231 33475.171875 130.07457 1911.060059 138.091934 1727.709961 143.070358 46125.429688 143.464951 1263.449951 144.044586 2719.199951 144.080765 14358.129883 146.060715 1922.819946 148.075623 72001.179688 154.065414 2503.070068 158.060089 45040.351562 162.091339 50251.21875 172.075577 34364.789062 176.071976 2423.719971 190.086288 67957.203125 194.818558 1464.040039 200.051727 1649.949951 200.070709 44036.351562 218.081116 120183.390625 234.961624 2270.340088 236.129166 4376.259766 240.233307 2973.72998 246.111496 3025.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016273456 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_224.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273456 SCANS=1365 55.05497 6085.330078 57.07077 18767.679688 61.176361 1198.300049 62.191639 1259.079956 70.06588 25403.609375 71.069122 5264.680176 83.08625 9769.870117 88.112671 4156.75 95.085808 2300.639893 98.984619 8458.860352 99.081429 1693.380005 101.096519 22693.890625 109.101784 2169.939941 116.07093 65298.230469 117.07457 14017.889648 122.328133 1577.609985 135.11586 1460.609985 140.458221 1855.130005 142.122223 1752.449951 143.010498 10558.589844 144.080643 38703.039062 145.085312 1595.290039 161.10672 3740.949951 199.054108 2601.110107 199.072815 53608.949219 214.216339 4463.290039 299.16156 13760.469727 328.347504 2540.149902 329.351837 1787.619995 335.311646 2212.840088 381.319031 33164.558594 399.230652 2395.199951 399.429413 53461.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016273458 PEPMASS=493.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-alanine_L-histidine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C27H48N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)30-22(2)26(33)31-24(27(34)35)19-23-20-28-21-29-23/h20-22,24H,3-19H2,1-2H3,(H,28,29)(H,30,32)(H,31,33)(H,34,35)/t22-,24-/m0/s1 INCHIAUX=VROQDTAZPCOKDI-UPVQGACJSA-N PUBMED=AP_224.mzML:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273458 SCANS=1366 69.374413 1541.410034 69.740227 1615.880005 72.081383 2136.820068 75.365967 1810.0 86.781723 1520.550049 90.977242 3962.909912 105.070343 1918.319946 106.551971 1582.579956 112.130913 1701.829956 114.102707 4287.899902 119.086128 2428.790039 128.80101 1688.829956 133.605804 1939.189941 134.550171 1724.849976 137.306381 1560.51001 143.085831 2392.060059 145.101349 2915.320068 147.117706 2436.360107 159.116806 5000.25 171.116348 2273.310059 173.132523 2084.949951 185.132919 2834.909912 197.131805 2439.23999 199.148895 4076.439941 209.917679 2157.830078 211.147339 2300.189941 237.858795 1725.420044 253.194733 28216.089844 271.205688 7645.569824 281.226654 4179.319824 288.920258 2443.699951 422.319641 2918.159912 475.364227 3543.300049 493.374664 147851.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273460 PEPMASS=508.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27(33)32-24-19-21-26(32)28(34)31-25(29(35)36)20-17-18-23-30/h9-10,25-26H,2-8,11-24,30H2,1H3,(H,31,34)(H,35,36)/b10-9-/t25-,26-/m0/s1 INCHIAUX=JSAARXFAPSXNPL-WMCXYWROSA-N PUBMED=AP_224.mzML:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273460 SCANS=1367 56.945648 1497.01001 56.948639 1667.449951 60.62291 1447.0 72.081337 10211.110352 77.48333 1530.069946 79.139572 1655.390015 84.081131 2268.469971 92.825928 1635.550049 93.070419 2297.379883 95.086067 2791.300049 98.801353 1803.199951 105.070457 3939.51001 107.086143 2521.070068 112.112427 11519.820312 114.09185 4790.209961 116.671638 1865.180054 128.966568 1987.23999 129.138916 5202.120117 131.085632 3327.629883 133.100769 2663.719971 143.085663 8255.620117 145.101028 11768.679688 146.164551 2533.149902 147.11673 3684.560059 155.117966 5981.589844 157.101746 4051.810059 159.116714 9940.200195 161.132599 3249.360107 167.032639 2026.469971 169.100677 5609.040039 171.116684 9193.049805 173.132797 6059.580078 183.11702 5367.560059 185.13269 6554.720215 187.148071 3630.5 190.636124 1623.660034 197.132996 4177.75 199.148987 5226.100098 211.148743 2456.330078 213.16568 2755.98999 225.163788 3149.669922 231.797348 1808.25 243.42775 2022.72998 253.195038 37726.949219 271.205414 20674.839844 281.226746 7397.470215 384.290527 6689.089844 402.298798 15194.330078 416.312439 2525.090088 419.325958 3467.790039 420.310669 10092.44043 431.270844 2109.179932 434.326874 3721.149902 437.340515 2602.219971 455.363037 4361.240234 460.583405 2249.699951 472.388367 9806.530273 473.373291 11131.139648 490.400299 26130.990234 491.384583 19430.189453 508.410889 255365.625 END IONS BEGIN IONS TITLE=CCMSLIB00016273462 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_224.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273462 SCANS=1368 53.243912 1184.390015 56.649799 1395.099976 61.56065 1178.319946 64.90461 1298.189941 64.999237 1185.790039 73.029083 1708.98999 74.006683 15287.139648 74.024132 2376.330078 86.097168 12567.179688 91.054817 7979.97998 92.01696 9928.05957 95.04937 3691.560059 117.996002 2531.199951 119.049599 12829.669922 120.011574 28077.880859 120.995293 1914.910034 122.027222 4959.069824 123.044243 21709.080078 131.993088 4503.350098 132.101959 13510.55957 136.006256 3492.040039 136.075684 71007.28125 144.013626 5506.759766 144.997421 2042.219971 146.026672 1679.5 147.043945 13042.549805 148.042664 12195.080078 151.983368 1831.609985 153.999222 3023.669922 159.95105 1909.189941 164.001099 25720.949219 164.037979 3638.389893 165.054626 62587.308594 169.097412 1964.410034 176.037369 1556.75 177.962112 4132.009766 177.99913 17797.349609 182.081131 62870.03125 184.909515 1508.060059 192.032501 64044.5 194.047867 15252.990234 195.024612 2160.929932 195.177612 1489.72998 205.994614 3506.320068 214.091217 2545.810059 214.154709 2799.800049 224.004242 2407.219971 240.231949 6368.819824 267.011139 4804.910156 267.045593 7127.709961 267.954926 1796.030029 268.263763 5881.310059 298.261993 1724.290039 313.052094 5863.560059 334.361481 1599.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016273464 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)30-24(28(35)36)21-22-26(32)29-23(2)27(33)34/h10-11,23-24H,3-9,12-22H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/p-1/b11-10-/t23-,24-/m0/s1 INCHIAUX=MGBOHYFVHQWWGS-XCOSKEMDSA-M PUBMED=AP_224.mzML:scan:2996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273464 SCANS=1369 56.082909 1433.119995 62.47311 1322.02002 63.936649 1682.130005 69.238441 1895.219971 80.047981 1647.209961 81.070671 1790.540039 83.086563 1661.199951 88.112831 15499.129883 90.977379 2048.949951 92.547249 4363.47998 105.070412 4330.149902 107.085869 2979.820068 108.002663 1903.97998 109.10157 2137.429932 112.112801 1903.839966 115.289467 1674.77002 117.6278 1710.380005 121.101486 2581.899902 131.0858 2083.26001 133.101227 3389.090088 135.116928 2421.370117 142.43689 1867.25 143.085724 5231.600098 144.08139 8210.660156 145.084213 3033.129883 145.101166 11859.580078 147.117325 6175.120117 157.101974 7297.910156 159.116638 9941.070312 161.132767 2848.25 171.117065 6153.509766 183.117447 2372.110107 185.133255 3233.26001 199.147812 3710.5 211.148972 2340.100098 217.123581 5445.359863 231.139374 1940.380005 233.152817 3569.840088 235.379791 1742.829956 239.179611 4041.27002 253.19487 50435.300781 254.203629 4262.350098 281.22644 5009.680176 291.209961 2209.48999 298.153198 1851.839966 309.222198 4950.97998 327.231628 130662.429688 345.242004 14541.889648 366.375092 1972.079956 420.202667 2267.060059 437.444092 2198.98999 448.234375 2132.860107 466.241913 5380.450195 475.296967 2240.699951 488.938263 2107.909912 503.582977 2481.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016273466 PEPMASS=343.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)19-12(7-3-5-9-17)15(22)20-13(16(23)24)8-4-6-10-18/h12-13H,1,3-10,17-18H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=HWZNNKVZSOUTMI-STQMWFEESA-N PUBMED=AP_224.mzML:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273466 SCANS=1370 53.24057 1450.660034 56.79747 1672.339966 58.57946 1457.619995 70.065941 58731.449219 86.060837 4129.02002 86.097054 6152.529785 96.082008 1744.339966 97.238564 1572.430054 98.096962 43228.660156 98.103302 2124.919922 113.107979 4744.040039 114.055489 29671.759766 125.071129 14769.339844 129.102341 12693.929688 130.049759 1969.449951 137.723434 1896.589966 142.086365 631527.5625 153.102066 4109.669922 155.117218 3529.800049 156.149643 2671.870117 158.081619 11694.040039 171.076584 2641.879883 174.161041 2086.97998 181.096939 28109.720703 203.672806 2093.780029 216.590851 1517.290039 227.138916 320312.03125 272.196777 596895.25 298.176575 2237.800049 303.333038 1633.300049 343.233887 29364.810547 349.609772 1664.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016273469 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_224.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273469 SCANS=1371 51.677349 1237.02002 55.683498 1275.079956 71.049667 2911.050049 76.040176 2247.719971 89.0392 2071.169922 95.06102 6368.52002 98.060608 5473.899902 99.04454 19896.220703 104.07061 1689.02002 112.087173 3648.189941 116.049797 4577.810059 116.070953 14753.410156 118.065483 5467.580078 123.058319 1828.069946 134.059891 4287.72998 144.044479 75029.703125 149.046982 2146.649902 162.055008 11716.629883 188.034225 328028.8125 189.037399 3313.590088 216.065506 250446.078125 217.068741 1612.27002 234.075989 62662.039062 349.244568 8561.879883 349.30426 7166.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016273471 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_224.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273471 SCANS=1372 53.039619 2026.449951 61.267151 1481.959961 65.039619 3246.379883 74.060783 2740.090088 74.097054 1876.880005 75.495193 1648.569946 77.039467 3115.100098 84.081337 6604.450195 86.097099 9989.830078 91.054787 181180.1875 93.070312 4077.090088 95.04966 75567.46875 102.057297 1821.02002 103.054527 10322.629883 104.761124 1734.52002 107.049377 14564.419922 109.065033 9662.700195 116.966431 15416.299805 118.065269 8173.100098 119.049377 378913.6875 121.064789 15561.959961 123.04422 566371.5625 136.075729 1696097.375 137.059662 8345.530273 139.982513 2953.219971 141.997681 3917.780029 144.06543 7146.790039 147.044022 266847.03125 153.997955 5552.77002 165.054611 1325353.5 172.00824 150613.421875 173.987762 2708.820068 182.081161 1012028.0 182.163986 10410.0 186.995773 4941.350098 200.003265 130092.75 210.160019 37600.171875 223.017059 3108.379883 227.04924 2040.859985 237.123276 21667.710938 255.045853 5693.990234 255.133301 7109.990234 255.217361 14943.480469 255.965836 2001.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016273473 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273473 SCANS=1373 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273475 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273475 SCANS=1374 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273477 PEPMASS=662.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C36H67N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-33(44)42-31(24-23-26-40-36(37)38)34(45)43-32(35(46)47)27-30-28-39-29-41-30/h28-29,31-32H,2-27H2,1H3,(H,39,41)(H,42,44)(H,43,45)(H,46,47)(H4,37,38,40)/t31-,32-/m0/s1 INCHIAUX=TWFLCNPLDWIUJW-ACHIHNKUSA-N PUBMED=AP_224.mzML:scan:3325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273477 SCANS=1375 72.297043 1984.660034 78.115311 1874.069946 78.610817 1918.560059 88.11264 10102.25 93.606712 2101.070068 95.086273 2228.320068 105.070137 2709.969971 107.08622 2086.649902 107.266724 2162.929932 119.086189 2601.73999 133.101242 2786.879883 135.059418 2183.449951 143.085617 6657.970215 145.101486 4846.549805 147.117065 4954.540039 157.101608 3102.350098 159.117096 7361.029785 171.116501 6476.089844 217.120728 4168.799805 217.919708 2476.73999 239.180908 3207.860107 240.347702 2176.600098 251.179367 3001.889893 253.195053 39285.449219 254.201004 4377.040039 281.227783 2623.949951 287.114166 2200.870117 309.221069 4658.720215 327.231842 81600.1875 345.241974 8327.610352 350.341248 9634.240234 598.148499 2286.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016273478 PEPMASS=493.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-valine_L-histidine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C27H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(32)31-25(21(2)3)26(33)30-23(27(34)35)18-22-19-28-20-29-22/h19-21,23,25H,4-18H2,1-3H3,(H,28,29)(H,30,33)(H,31,32)(H,34,35)/t23-,25-/m0/s1 INCHIAUX=GXKFPSBHNWUGIE-ZCYQVOJMSA-N PUBMED=AP_224.mzML:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273478 SCANS=1376 69.374413 1541.410034 69.740227 1615.880005 72.081383 2136.820068 75.365967 1810.0 86.781723 1520.550049 90.977242 3962.909912 105.070343 1918.319946 106.551971 1582.579956 112.130913 1701.829956 114.102707 4287.899902 119.086128 2428.790039 128.80101 1688.829956 133.605804 1939.189941 134.550171 1724.849976 137.306381 1560.51001 143.085831 2392.060059 145.101349 2915.320068 147.117706 2436.360107 159.116806 5000.25 171.116348 2273.310059 173.132523 2084.949951 185.132919 2834.909912 197.131805 2439.23999 199.148895 4076.439941 209.917679 2157.830078 211.147339 2300.189941 237.858795 1725.420044 253.194733 28216.089844 271.205688 7645.569824 281.226654 4179.319824 288.920258 2443.699951 422.319641 2918.159912 475.364227 3543.300049 493.374664 147851.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273481 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_224.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273481 SCANS=1377 56.037121 1277.849976 63.527821 1319.02002 69.527893 1367.869995 69.718697 1106.47998 70.065887 60581.589844 72.081543 1399.48999 84.081207 3130.830078 86.097061 2441.449951 90.055489 5514.649902 91.058907 2115.949951 109.767097 1134.430054 112.112503 1790.030029 116.070847 288911.0 122.027199 6398.580078 122.422478 1617.23999 129.139038 2339.669922 151.983414 4542.120117 153.681641 1449.869995 206.517395 1749.469971 222.028717 1743.359985 228.158768 1572.48999 232.027771 2437.379883 262.524231 1416.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273482 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273482 SCANS=1378 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273485 PEPMASS=662.536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-histidine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C36H67N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-33(44)42-32(27-30-28-39-29-41-30)34(45)43-36(38)40-26-23-24-31(37)35(46)47/h28-29,31-32H,2-27,37H2,1H3,(H,39,41)(H,42,44)(H,46,47)(H3,38,40,43,45)/t31-,32-/m0/s1 INCHIAUX=OZDMPMCNDPFZHP-ACHIHNKUSA-N PUBMED=AP_224.mzML:scan:3325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273485 SCANS=1379 72.297043 1984.660034 78.115311 1874.069946 78.610817 1918.560059 88.11264 10102.25 93.606712 2101.070068 95.086273 2228.320068 105.070137 2709.969971 107.08622 2086.649902 107.266724 2162.929932 119.086189 2601.73999 133.101242 2786.879883 135.059418 2183.449951 143.085617 6657.970215 145.101486 4846.549805 147.117065 4954.540039 157.101608 3102.350098 159.117096 7361.029785 171.116501 6476.089844 217.120728 4168.799805 217.919708 2476.73999 239.180908 3207.860107 240.347702 2176.600098 251.179367 3001.889893 253.195053 39285.449219 254.201004 4377.040039 281.227783 2623.949951 287.114166 2200.870117 309.221069 4658.720215 327.231842 81600.1875 345.241974 8327.610352 350.341248 9634.240234 598.148499 2286.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016273487 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273487 SCANS=1380 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273489 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_224.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273489 SCANS=1381 53.969818 1287.699951 77.761032 1664.939941 82.328949 1525.459961 84.081512 5427.220215 86.09687 8774.55957 91.054802 38541.621094 92.553757 1965.689941 95.04953 18879.849609 103.054962 3053.98999 107.049454 2998.649902 118.065292 2035.97998 119.049347 83758.507812 121.065033 5157.839844 123.044197 123684.03125 131.6362 1709.469971 132.101578 2157.189941 136.075653 422639.6875 137.059464 2044.099976 147.032501 3681.25 147.044052 64286.289062 156.270309 1722.469971 160.076035 1807.780029 165.054565 357664.0625 172.075623 3889.889893 182.0811 330439.125 187.086258 1917.329956 189.102005 2497.959961 200.071289 2869.939941 204.030228 1851.800049 220.190216 1855.689941 247.043991 5089.580078 289.12027 5299.160156 317.115662 13104.080078 346.173859 5422.560059 363.200226 4645.740234 373.350128 1803.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016273491 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_224.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273491 SCANS=1382 50.722649 1239.540039 70.35817 1687.400024 70.997017 1354.26001 71.086304 20016.320312 74.006416 2079.139893 74.024292 2145.580078 75.323952 1248.5 78.598793 1284.459961 83.332573 1387.800049 84.206032 1361.77002 99.081123 7636.419922 120.011452 12846.490234 120.995499 16321.179688 122.027237 19419.699219 124.112396 5552.810059 151.983505 27349.980469 153.998703 6350.959961 160.075104 1720.540039 161.203766 1561.819946 168.101746 6458.350098 172.079132 6883.77002 177.999496 5046.97998 179.362198 1479.569946 186.112488 3030.679932 195.025238 4199.600098 209.081955 3512.879883 210.076416 1738.650024 211.083221 1724.630005 212.08902 2162.110107 218.084396 156074.3125 218.554443 1666.319946 220.099838 15598.089844 222.074402 1780.560059 223.098373 8864.139648 224.087463 2023.52002 224.106186 12522.860352 226.093369 9685.889648 236.090698 2029.560059 237.099121 4896.299805 238.067169 1511.349976 238.105225 7782.970215 241.030823 47158.308594 247.084824 1702.170044 248.088272 2598.199951 254.102203 2464.090088 256.837952 1591.680054 264.110046 2608.429932 265.117126 4518.290039 266.1008 3776.639893 282.120728 2841.600098 283.127869 3694.540039 293.109772 2297.27002 295.129639 2001.839966 303.094604 1915.26001 311.083954 4485.930176 311.120758 7564.310059 321.105408 12049.450195 339.116455 279972.34375 339.175842 25592.75 END IONS BEGIN IONS TITLE=CCMSLIB00016273493 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273493 SCANS=1383 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273495 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_224.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273495 SCANS=1384 53.506721 1152.619995 53.64856 1164.890015 56.05027 2340.23999 57.229099 1125.469971 67.107849 1141.829956 68.366203 1206.660034 70.065987 17884.960938 72.08136 5631.310059 74.024368 10579.459961 84.081291 4690.240234 96.044746 1554.189941 96.08091 1707.099976 98.060478 4689.620117 98.096771 8765.089844 100.112244 2711.439941 102.055481 16946.890625 110.089539 2993.02002 110.096779 39021.5 114.055077 6094.120117 116.070908 35852.328125 122.339729 1314.310059 124.075981 1404.680054 128.070328 9486.19043 130.086136 3475.209961 136.075729 1760.869995 142.086227 54493.820312 144.101959 68494.796875 146.044327 3655.25 153.102203 35960.839844 154.0867 6416.560059 158.757217 1716.849976 170.153793 3191.620117 174.075699 2406.25 179.081223 12868.969727 181.133438 4711.990234 182.117706 19500.949219 197.091934 2291.969971 199.144196 12734.240234 202.108185 3078.469971 225.123154 48526.238281 227.174789 3478.26001 240.232391 2905.429932 271.165039 105272.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016273497 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_224.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273497 SCANS=1385 56.037121 1277.849976 63.527821 1319.02002 69.527893 1367.869995 69.718697 1106.47998 70.065887 60581.589844 72.081543 1399.48999 84.081207 3130.830078 86.097061 2441.449951 90.055489 5514.649902 91.058907 2115.949951 109.767097 1134.430054 112.112503 1790.030029 116.070847 288911.0 122.027199 6398.580078 122.422478 1617.23999 129.139038 2339.669922 151.983414 4542.120117 153.681641 1449.869995 206.517395 1749.469971 222.028717 1743.359985 228.158768 1572.48999 232.027771 2437.379883 262.524231 1416.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273499 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_224.mzML:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273499 SCANS=1386 55.018829 3359.780029 65.165329 1223.810059 85.486191 1515.189941 87.044739 7890.77002 89.381683 1361.030029 90.977524 3286.879883 94.065643 2322.689941 106.065598 1883.23999 115.039322 6891.589844 115.076141 6364.509766 120.044601 17548.429688 120.051407 1493.969971 120.081497 1620.599976 130.065231 33475.171875 130.07457 1911.060059 138.091934 1727.709961 143.070358 46125.429688 143.464951 1263.449951 144.044586 2719.199951 144.080765 14358.129883 146.060715 1922.819946 148.075623 72001.179688 154.065414 2503.070068 158.060089 45040.351562 162.091339 50251.21875 172.075577 34364.789062 176.071976 2423.719971 190.086288 67957.203125 194.818558 1464.040039 200.051727 1649.949951 200.070709 44036.351562 218.081116 120183.390625 234.961624 2270.340088 236.129166 4376.259766 240.233307 2973.72998 246.111496 3025.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016273501 PEPMASS=393.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-histidine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C20H32N4O4/c1-3-4-5-6-7-8-9-10-11-18(25)24-17(12-16-13-21-14-22-16)19(26)23-15(2)20(27)28/h3,13-15,17H,1,4-12H2,2H3,(H,21,22)(H,23,26)(H,24,25)(H,27,28)/t15-,17-/m0/s1 INCHIAUX=MUWNJQOXPNAEAY-RDJZCZTQSA-N PUBMED=AP_224.mzML:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273501 SCANS=1387 58.06601 3616.72998 66.573997 1459.609985 77.720009 1350.72998 84.081352 5525.459961 86.097023 13769.0 87.787552 1761.280029 92.692078 1525.349976 100.362534 1914.97998 103.054863 4021.820068 103.123466 5484.470215 105.069946 2382.199951 119.07338 6896.370117 120.081032 115495.171875 129.102402 162132.40625 131.085739 5662.02002 132.403381 1712.109985 146.060242 17044.339844 148.112137 44144.269531 158.080811 2187.530029 164.07048 8159.72998 170.826233 1795.449951 171.420425 1662.859985 174.160126 5010.939941 175.086624 1605.689941 181.055176 1726.810059 183.223862 1444.969971 192.101913 249105.0625 199.863876 1894.589966 220.096756 7509.259766 231.11412 2790.919922 265.15451 21101.349609 277.154694 117943.46875 322.212402 196598.859375 348.189819 2248.419922 393.249115 12061.44043 END IONS BEGIN IONS TITLE=CCMSLIB00016273503 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_224.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273503 SCANS=1388 57.054951 1306.380005 70.188942 1356.829956 70.79863 1165.030029 77.881607 1386.910034 91.054779 14333.419922 93.07045 36677.550781 95.049744 5508.439941 103.05471 18991.519531 116.071274 1699.97998 119.049637 1813.209961 121.065041 504305.5625 135.044022 2392.870117 146.060287 8754.349609 147.044327 2054.179932 149.096085 21903.609375 158.914749 1633.699951 164.070511 205648.90625 165.054688 8562.200195 168.670074 1489.880005 192.102127 16617.640625 193.085968 55230.75 198.185349 3687.360107 201.196121 3336.290039 204.22377 1667.339966 208.060379 39436.910156 236.091583 341488.84375 238.143829 1879.52002 254.100906 2600.120117 268.263702 1664.599976 282.133911 7520.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016273505 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_224.mzML:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273505 SCANS=1389 51.648949 1573.650024 56.050369 80387.390625 60.527191 1228.109985 61.01152 43323.410156 72.081413 3894.189941 74.024338 4882.950195 74.060753 9537.740234 84.044952 6872.879883 84.081299 4263.939941 85.028976 5324.850098 87.02684 16116.610352 102.055389 68018.882812 102.062149 3700.860107 104.053253 366708.96875 105.0373 3551.5 112.039162 1980.839966 112.112198 4324.459961 112.423271 1546.689941 122.600754 1740.359985 124.077332 1639.189941 124.086983 2775.52002 129.138458 2220.340088 133.031815 408694.03125 136.087173 3737.139893 138.102341 4828.790039 140.033951 5450.720215 150.058319 777939.1875 152.101624 1675.310059 158.044418 9375.370117 162.091141 3003.72998 168.059235 11858.419922 186.069656 10304.990234 192.357773 1482.910034 192.537857 1518.959961 273.149658 2001.939941 307.088898 2983.310059 307.164032 3105.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016273507 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_224.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273507 SCANS=1390 69.070686 12800.790039 84.044907 4967.259766 86.097054 394896.1875 87.10022 1424.119995 94.558853 1388.579956 112.039726 5271.569824 132.101974 384673.1875 140.034012 13050.410156 158.04483 24219.070312 216.132523 3011.280029 218.09169 3787.570068 243.136261 1514.069946 244.126602 16322.339844 250.892502 1414.650024 253.653946 1590.079956 271.229156 1710.48999 289.186462 6827.970215 END IONS BEGIN IONS TITLE=CCMSLIB00016273509 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(6-4-5-9-18)19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LMVNBPXNSSWKRI-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273509 SCANS=1391 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273511 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(6-4-5-9-18)19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LMVNBPXNSSWKRI-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273511 SCANS=1392 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273513 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273513 SCANS=1393 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273515 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273515 SCANS=1394 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273516 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12-,15-/m0/s1 INCHIAUX=AUYUMQJCRDMSRU-IMBDAFASSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273516 SCANS=1395 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273518 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12-,15-/m0/s1 INCHIAUX=AUYUMQJCRDMSRU-IMBDAFASSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273518 SCANS=1396 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273520 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_215.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273520 SCANS=1397 50.941601 1155.900024 50.9561 1204.040039 69.453072 1392.089966 70.006767 1364.98999 71.086304 11852.759766 73.025047 1437.349976 74.006897 1479.829956 74.024384 2759.620117 90.717041 1725.339966 92.546982 2991.469971 99.081078 2972.120117 102.895737 1482.699951 112.351593 1644.219971 120.011337 6681.299805 120.995644 9506.219727 122.027252 7868.069824 124.112534 2443.040039 151.98381 15904.330078 153.998367 3146.959961 156.138046 3458.659912 168.102356 4173.759766 172.080154 3139.909912 177.998779 1748.719971 184.094788 2450.580078 186.11232 2217.340088 195.02623 3787.810059 209.082779 3736.340088 210.074493 2407.429932 211.085419 1989.890015 212.090134 2909.100098 218.084534 89030.523438 220.099869 7515.359863 223.098526 9530.599609 224.087814 1894.199951 224.106339 16852.849609 225.090179 3376.850098 226.092255 8988.730469 236.09314 3769.629883 237.099548 6941.47998 238.105896 11173.459961 240.086517 1548.369995 241.03093 28380.130859 247.084625 1855.459961 248.090393 2585.719971 254.100037 3362.149902 262.504974 2101.370117 264.108063 3183.949951 265.090912 2391.290039 265.117218 6751.890137 266.100189 5515.040039 282.11908 3436.629883 283.126862 4424.799805 293.111053 4664.549805 303.095184 3069.800049 311.084442 5324.430176 311.122009 7597.209961 321.106415 13230.080078 339.116669 335617.375 339.176208 34103.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016273521 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_215.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273521 SCANS=1398 68.127617 1213.48999 70.065933 126137.726562 74.02433 2897.01001 86.097359 2550.639893 90.055206 2787.070068 92.554077 1518.439941 106.049377 1979.119995 109.718987 1273.73999 111.918167 1486.859985 112.112869 2646.649902 116.070961 546829.0 122.027618 6824.339844 127.393463 1254.589966 129.138794 2028.630005 130.065414 2849.060059 138.103027 1584.530029 149.562317 1258.969971 151.983704 6726.089844 161.161133 1287.469971 172.043961 2424.080078 172.060699 3387.350098 186.091187 1422.630005 207.753098 1540.589966 232.029114 1641.420044 273.161163 2943.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016273523 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273523 SCANS=1399 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273524 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273524 SCANS=1400 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273526 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_215.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273526 SCANS=1401 56.050331 1195.219971 59.20731 1294.540039 69.070747 16370.080078 72.081596 1305.959961 75.992477 1558.150024 84.04509 6492.580078 86.097092 388362.03125 94.691399 1373.219971 104.663681 1421.069946 112.039886 3319.820068 132.102051 400141.78125 140.034058 12847.919922 158.044662 28099.419922 171.040817 1394.579956 179.45871 1418.089966 218.092041 2314.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016273528 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_glycine_L-glutamine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)25-18-22(29)26-19(23(30)31)16-17-20(24)27/h19H,2-18H2,1H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t19-/m0/s1 INCHIAUX=WNUJFMWHJGXKSP-IBGZPJMESA-N PUBMED=AP_215.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273528 SCANS=1402 51.165989 1367.630005 75.497292 1600.180054 90.977341 2035.660034 97.04348 1487.310059 102.055412 2735.649902 113.071327 2797.189941 130.086563 2683.75 135.118286 1951.660034 144.080811 8351.030273 155.118362 11666.860352 156.13826 8022.700195 172.144623 2118.300049 184.170166 3811.709961 186.091949 2940.639893 187.095444 2990.98999 198.12384 24862.609375 201.159912 3597.300049 210.186493 2906.139893 244.165878 3012.850098 270.217407 3949.800049 297.881927 1854.969971 298.249176 4834.870117 350.243378 6605.819824 377.909515 1904.839966 396.283508 4231.870117 396.326141 2687.310059 453.676575 1747.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016273529 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)19-12(9-10-13(18)21)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=MXDYMVKZHXHHJH-HUBLWGQQSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273529 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273529 SCANS=1403 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273531 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)19-12(9-10-13(18)21)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=MXDYMVKZHXHHJH-HUBLWGQQSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273531 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273531 SCANS=1404 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273534 PEPMASS=444.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-20(17-27)22(29)26-19(23(30)31)14-11-12-16-24/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=ISYKYJDZMBWBOA-PMACEKPBSA-N PUBMED=AP_215.mzML:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273534 SCANS=1405 50.680481 1315.5 51.562 1463.569946 52.503059 1332.02002 61.441269 1592.709961 70.263657 1734.170044 73.867393 1546.98999 82.744362 1484.339966 92.546593 3427.649902 94.112511 1551.97998 98.059837 1898.150024 113.071068 2458.459961 121.065247 2097.080078 130.086105 2204.300049 140.385986 1717.550049 144.080841 20005.990234 145.08429 1697.859985 155.11795 5320.060059 164.367294 1583.680054 176.108398 1464.079956 183.220139 1731.439941 186.09108 13213.790039 198.123825 26911.390625 199.520218 1860.430054 212.200974 4176.700195 230.36821 1827.060059 244.165527 6177.910156 290.205505 2168.360107 346.188965 1870.849976 352.262268 8666.669922 398.299622 2323.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016273536 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273536 SCANS=1406 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016273538 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_215.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273538 SCANS=1407 68.127617 1213.48999 70.065933 126137.726562 74.02433 2897.01001 86.097359 2550.639893 90.055206 2787.070068 92.554077 1518.439941 106.049377 1979.119995 109.718987 1273.73999 111.918167 1486.859985 112.112869 2646.649902 116.070961 546829.0 122.027618 6824.339844 127.393463 1254.589966 129.138794 2028.630005 130.065414 2849.060059 138.103027 1584.530029 149.562317 1258.969971 151.983704 6726.089844 161.161133 1287.469971 172.043961 2424.080078 172.060699 3387.350098 186.091187 1422.630005 207.753098 1540.589966 232.029114 1641.420044 273.161163 2943.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016273541 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273541 SCANS=1408 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273543 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273543 SCANS=1409 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273545 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_215.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273545 SCANS=1410 58.9669 1271.98999 62.222511 1243.869995 69.070618 9595.110352 71.049973 22397.529297 73.487892 1302.609985 80.195328 1472.430054 81.034042 1898.430054 82.065903 4751.799805 82.472191 1567.930054 84.081589 2848.350098 86.097252 4738.759766 90.055702 5692.509766 90.977402 2767.639893 98.060623 12669.389648 99.044617 192145.09375 102.055511 4631.100098 110.060539 33912.640625 110.840912 1571.119995 112.076218 23923.820312 121.105583 1346.319946 126.232536 1276.680054 129.102432 91614.898438 130.086288 2479.629883 138.127975 2283.27002 151.054947 1432.859985 158.116547 2350.110107 166.122833 9913.589844 166.984772 1659.890015 175.144302 14532.219727 181.133667 25335.859375 190.374924 1420.880005 209.128525 327008.59375 226.965149 1568.930054 227.138992 112880.007812 255.170456 20199.960938 273.124359 1783.170044 273.182312 3540.780029 294.574127 1499.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016273547 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-asparagine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-11-15(22)21-16(23)12-14(19)17(24)20-13(2)18(25)26/h13-14H,3-12,19H2,1-2H3,(H,20,24)(H,25,26)(H,21,22,23)/t13-,14-/m0/s1 INCHIAUX=ZWLNPBCDKZNSMX-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273547 SCANS=1411 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016273549 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273549 SCANS=1412 61.36647 1330.27002 71.04982 2546.959961 72.397209 1314.72998 82.736748 1644.469971 89.03933 3695.179932 92.553421 3406.790039 95.060722 3960.149902 97.153343 1427.420044 98.0606 4502.859863 99.044678 16790.880859 112.086594 2136.040039 113.090019 1643.900024 116.049667 4609.399902 116.071091 14565.200195 118.065109 7267.919922 134.059799 6255.149902 135.025162 1438.119995 144.04454 91738.179688 149.046814 2174.669922 162.055405 16620.859375 166.122787 3494.169922 184.405945 1661.170044 188.034256 419504.40625 197.164276 2532.530029 206.04509 2867.840088 216.065521 305764.84375 234.075943 73035.921875 236.626404 1892.130005 238.21608 3345.300049 255.243561 2338.25 283.348358 1747.619995 296.23053 1851.300049 349.24585 228705.953125 349.282471 20720.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016273551 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_215.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273551 SCANS=1413 58.9669 1271.98999 62.222511 1243.869995 69.070618 9595.110352 71.049973 22397.529297 73.487892 1302.609985 80.195328 1472.430054 81.034042 1898.430054 82.065903 4751.799805 82.472191 1567.930054 84.081589 2848.350098 86.097252 4738.759766 90.055702 5692.509766 90.977402 2767.639893 98.060623 12669.389648 99.044617 192145.09375 102.055511 4631.100098 110.060539 33912.640625 110.840912 1571.119995 112.076218 23923.820312 121.105583 1346.319946 126.232536 1276.680054 129.102432 91614.898438 130.086288 2479.629883 138.127975 2283.27002 151.054947 1432.859985 158.116547 2350.110107 166.122833 9913.589844 166.984772 1659.890015 175.144302 14532.219727 181.133667 25335.859375 190.374924 1420.880005 209.128525 327008.59375 226.965149 1568.930054 227.138992 112880.007812 255.170456 20199.960938 273.124359 1783.170044 273.182312 3540.780029 294.574127 1499.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016273553 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_215.mzML:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273553 SCANS=1414 53.70755 1218.939941 55.055038 5266.240234 57.070759 18883.089844 59.05003 1678.75 68.169746 1673.569946 69.071007 1501.540039 70.065933 2261.669922 78.626038 1490.26001 83.086113 8103.830078 85.169571 1820.790039 91.054527 1494.890015 95.085869 2018.819946 98.984573 8677.360352 101.096527 19972.480469 112.075699 1672.22998 116.071083 9256.349609 117.074463 2146.889893 124.999924 3866.48999 143.010178 7944.339844 144.070221 3139.209961 144.080872 43571.148438 149.023651 2481.23999 161.107208 2837.149902 186.185165 2023.22998 199.07309 52448.820312 202.086365 1526.339966 214.216431 4558.680176 227.200378 1991.73999 235.802094 1500.579956 243.099609 2210.189941 299.16217 10246.219727 327.214172 1950.589966 353.315765 2131.679932 381.31662 5520.680176 399.233704 50041.390625 399.379028 3537.72998 399.429352 47297.699219 415.681824 1704.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016273555 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_215.mzML:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273555 SCANS=1415 53.70755 1218.939941 55.055038 5266.240234 57.070759 18883.089844 59.05003 1678.75 68.169746 1673.569946 69.071007 1501.540039 70.065933 2261.669922 78.626038 1490.26001 83.086113 8103.830078 85.169571 1820.790039 91.054527 1494.890015 95.085869 2018.819946 98.984573 8677.360352 101.096527 19972.480469 112.075699 1672.22998 116.071083 9256.349609 117.074463 2146.889893 124.999924 3866.48999 143.010178 7944.339844 144.070221 3139.209961 144.080872 43571.148438 149.023651 2481.23999 161.107208 2837.149902 186.185165 2023.22998 199.07309 52448.820312 202.086365 1526.339966 214.216431 4558.680176 227.200378 1991.73999 235.802094 1500.579956 243.099609 2210.189941 299.16217 10246.219727 327.214172 1950.589966 353.315765 2131.679932 381.31662 5520.680176 399.233704 50041.390625 399.379028 3537.72998 399.429352 47297.699219 415.681824 1704.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016273557 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_215.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273557 SCANS=1416 51.023972 2537.189941 60.451099 2014.180054 62.12344 1571.22998 65.039787 2013.780029 77.039497 5881.450195 79.054771 10211.980469 88.112602 2112.830078 91.05455 13213.240234 93.070396 20076.560547 95.049744 7546.060059 102.046753 2005.199951 103.054688 143311.34375 104.063103 2253.689941 105.045029 3062.98999 107.049583 46860.539062 112.796219 2136.600098 118.065536 2848.290039 119.073563 2698.070068 120.0811 3238123.25 121.065514 2511.860107 131.049316 94849.570312 148.075439 3421.719971 149.05983 89999.320312 164.920654 2812.47998 166.086319 1713107.875 169.995712 2023.52002 170.315247 1888.880005 251.571625 2036.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273559 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_215.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273559 SCANS=1417 66.994843 1077.290039 67.223282 1184.550049 76.385986 1373.219971 78.011917 1426.189941 188.068268 155952.921875 217.845078 1603.48999 271.404602 1673.449951 349.088318 1571.839966 376.185822 1618.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016273562 PEPMASS=444.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-20(17-27)22(29)26-19(23(30)31)14-11-12-16-24/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20+/m0/s1 INCHIAUX=ISYKYJDZMBWBOA-VQTJNVASSA-N PUBMED=AP_215.mzML:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273562 SCANS=1418 50.680481 1315.5 51.562 1463.569946 52.503059 1332.02002 61.441269 1592.709961 70.263657 1734.170044 73.867393 1546.98999 82.744362 1484.339966 92.546593 3427.649902 94.112511 1551.97998 98.059837 1898.150024 113.071068 2458.459961 121.065247 2097.080078 130.086105 2204.300049 140.385986 1717.550049 144.080841 20005.990234 145.08429 1697.859985 155.11795 5320.060059 164.367294 1583.680054 176.108398 1464.079956 183.220139 1731.439941 186.09108 13213.790039 198.123825 26911.390625 199.520218 1860.430054 212.200974 4176.700195 230.36821 1827.060059 244.165527 6177.910156 290.205505 2168.360107 346.188965 1870.849976 352.262268 8666.669922 398.299622 2323.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016273564 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-asparagine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-13(21)19-15(11(2)3)16(23)20-14(22)10-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,15-/m0/s1 INCHIAUX=DNAPBWUUBAPRNL-WFASDCNBSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273564 SCANS=1419 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273566 PEPMASS=556.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=KKMRUGMZQROGKY-WUFINQPMSA-N PUBMED=AP_215.mzML:scan:3317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273566 SCANS=1420 51.45023 1509.920044 53.925999 1519.22998 59.589729 1682.540039 64.18251 1614.199951 66.750076 1506.209961 74.027939 1824.640015 77.938759 2022.819946 109.533958 1781.98999 113.071327 1808.609985 120.275848 1776.339966 121.372017 1861.400024 134.815811 1811.359985 144.080963 3192.199951 155.117798 3609.320068 157.495041 1940.47998 198.123856 20759.580078 287.566711 2197.590088 297.939301 1759.579956 324.325531 4617.439941 334.280457 1911.98999 389.903992 2049.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016273568 PEPMASS=582.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-arginine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C33H51N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(39)38(33(35)36)25-20-23-28(34)31(40)37-29(32(41)42)26-27-21-17-16-18-22-27/h6-7,9-10,12-13,16-18,21-22,28-29H,2-5,8,11,14-15,19-20,23-26,34H2,1H3,(H3,35,36)(H,37,40)(H,41,42)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=AOXDUMORZPNRMX-KIJFEONQSA-N PUBMED=AP_215.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273568 SCANS=1421 55.055191 4727.930176 59.22739 3089.340088 67.055077 21030.529297 69.070518 6355.939941 79.05497 27777.630859 81.070648 40686.871094 83.08622 9064.429688 83.433067 3507.01001 91.054733 30561.210938 91.647774 3827.879883 92.546921 8157.839844 93.070503 61293.570312 94.913483 3771.25 95.04969 46818.199219 95.086067 55339.871094 97.065453 7372.970215 105.070358 84500.210938 105.076813 6060.200195 107.05024 6205.910156 107.085953 100520.257812 109.065376 8486.839844 109.101486 42378.128906 113.060387 8731.639648 115.054848 4262.930176 117.055298 3988.959961 117.070229 26696.669922 119.085831 89394.09375 121.065109 18220.599609 121.101357 45533.199219 123.044319 24332.570312 123.080681 9658.530273 123.117119 20622.529297 125.060516 6363.27002 128.062424 4239.390137 129.055069 8853.259766 129.07048 11306.860352 131.034424 5686.669922 131.085709 73543.460938 133.065109 3801.600098 133.101273 85067.703125 135.081192 11296.490234 135.11705 45426.300781 137.095963 5428.509766 141.043671 9128.209961 141.054657 179722.03125 141.091568 17403.669922 142.07785 6101.319824 143.070175 6217.779785 143.073975 6004.740234 143.085632 56210.429688 144.081589 7430.77002 145.049744 18600.480469 145.101273 157267.578125 147.080261 5391.430176 147.116989 123317.101562 149.060196 7327.52002 149.096909 7626.22998 149.132935 23639.009766 153.091537 10808.709961 155.071228 5588.620117 155.086136 19006.650391 156.093353 8842.169922 157.101212 83433.601562 157.113235 5775.399902 159.066391 4490.27002 159.080688 6482.47998 159.116867 166556.625 161.082001 6229.72998 161.095825 6409.080078 161.13237 79016.648438 161.145004 5681.930176 163.075378 8319.160156 163.148651 8349.519531 165.091446 4133.540039 167.071472 5763.75 167.106583 8995.94043 169.086273 35843.410156 169.101639 32494.839844 170.109879 5033.930176 171.080505 6080.390137 171.102646 8660.900391 171.116669 78874.742188 173.08136 47065.488281 173.095428 7525.910156 173.132645 71990.679688 175.148239 35458.03125 181.101624 15740.429688 183.11702 36275.339844 185.096985 6223.810059 185.132126 47565.050781 187.096756 16820.449219 187.111572 5215.680176 187.148361 37191.769531 189.164322 14788.299805 193.101669 9287.759766 195.116104 20051.380859 196.125259 6250.009766 197.099365 3376.840088 197.132477 60100.738281 199.148285 113020.21875 201.128052 5412.470215 201.163834 50696.03125 203.106476 4250.810059 206.108612 6375.299805 207.118607 7033.930176 207.138748 4671.549805 208.125778 6093.279785 209.132996 18201.269531 211.113007 4383.660156 211.148224 48074.101562 213.130997 7445.140137 213.163757 168500.125 215.107635 5114.959961 215.12735 71116.382812 215.179138 48884.710938 221.132584 52618.070312 222.140945 5605.830078 223.14801 73589.859375 225.164124 35376.878906 227.10759 6848.149902 227.145142 5579.560059 227.179337 117719.8125 227.200897 6841.740234 229.122559 6562.75 229.195465 5381.890137 233.153336 5568.939941 235.148483 10878.429688 237.163788 33356.769531 239.108353 3956.409912 239.143005 20675.269531 239.179504 66509.351562 241.122955 8522.860352 241.160233 15086.910156 241.195023 61795.96875 245.154572 4621.350098 247.147461 5086.629883 249.127151 5811.529785 249.165466 23659.980469 251.142776 8427.200195 251.18042 23912.900391 253.159271 4774.609863 253.167725 6334.390137 253.194962 69130.453125 254.203461 19593.609375 255.157822 5410.470215 255.210587 41414.289062 263.179108 8853.120117 265.194855 9355.280273 267.136292 22503.310547 267.211182 27041.490234 269.154114 15962.330078 275.179749 8780.05957 279.211151 15554.169922 281.151978 7560.410156 281.226013 4897.310059 283.169739 12988.070312 285.186218 4910.22998 289.195282 8127.450195 295.168518 51578.25 295.196655 6350.200195 297.184082 21480.230469 307.189972 6032.580078 307.241791 17562.150391 309.257629 60763.359375 311.201172 13671.919922 313.180206 9366.370117 315.197632 6244.129883 321.220428 6973.930176 321.25647 31249.960938 323.202942 6410.330078 329.210754 4810.120117 331.202087 7785.160156 331.241852 156579.765625 335.198212 8091.200195 341.222015 6923.470215 347.223236 5469.330078 349.252411 57463.308594 359.234314 33784.910156 361.236908 31242.960938 367.225037 5026.060059 373.237396 9556.709961 375.25177 23249.169922 377.247284 161171.453125 387.252808 5892.419922 395.257385 11923.80957 405.2789 199940.59375 423.289459 204304.328125 427.283081 8781.75 441.2995 15979.490234 443.305054 8804.030273 469.331421 1588545.25 485.956879 4433.819824 487.34256 45641.578125 496.375977 7075.0 529.351196 17982.939453 582.407471 11599.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016273570 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_215.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273570 SCANS=1422 55.49929 1034.800049 56.840839 1409.72998 58.593281 1207.670044 62.02647 1128.560059 70.065887 6682.490234 72.081673 9834.580078 74.024391 5951.279785 84.081383 5386.779785 85.065514 2498.300049 88.042282 1324.660034 92.553139 1938.170044 95.061142 3088.469971 98.097023 6267.089844 102.055473 27269.070312 108.080711 1437.640015 113.071213 3105.469971 113.144547 1697.319946 114.055443 2918.27002 114.103149 4360.350098 116.071037 9635.30957 130.086517 26857.240234 131.129379 5711.939941 142.086441 36955.351562 144.102112 16363.0 149.079681 2044.150024 153.102158 1680.550049 155.117996 14611.900391 156.138168 14079.959961 160.075821 1380.530029 163.095428 2617.570068 172.144638 5493.589844 183.413635 1827.209961 187.086777 8023.689941 187.144089 52648.550781 199.143814 5456.540039 213.158508 1749.73999 237.581619 3262.5 256.166656 3505.899902 256.201569 5768.299805 284.15863 3257.47998 302.113342 2432.080078 302.150085 11402.740234 302.207397 29214.119141 302.243835 37127.019531 302.643677 3484.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016273572 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_215.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273572 SCANS=1423 58.9669 1271.98999 62.222511 1243.869995 69.070618 9595.110352 71.049973 22397.529297 73.487892 1302.609985 80.195328 1472.430054 81.034042 1898.430054 82.065903 4751.799805 82.472191 1567.930054 84.081589 2848.350098 86.097252 4738.759766 90.055702 5692.509766 90.977402 2767.639893 98.060623 12669.389648 99.044617 192145.09375 102.055511 4631.100098 110.060539 33912.640625 110.840912 1571.119995 112.076218 23923.820312 121.105583 1346.319946 126.232536 1276.680054 129.102432 91614.898438 130.086288 2479.629883 138.127975 2283.27002 151.054947 1432.859985 158.116547 2350.110107 166.122833 9913.589844 166.984772 1659.890015 175.144302 14532.219727 181.133667 25335.859375 190.374924 1420.880005 209.128525 327008.59375 226.965149 1568.930054 227.138992 112880.007812 255.170456 20199.960938 273.124359 1783.170044 273.182312 3540.780029 294.574127 1499.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016273574 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_215.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273574 SCANS=1424 51.033138 1200.930054 53.83054 1053.550049 53.868759 1065.73999 61.514549 1081.180054 62.34124 1281.27002 65.579247 1130.930054 71.477676 1063.52002 90.977173 8786.5 100.786842 1261.540039 111.534538 1350.140015 115.350456 1432.290039 120.613853 1436.290039 121.065117 1386.630005 158.964462 5085.5 176.099075 1612.959961 210.63385 1373.300049 243.856628 1378.219971 249.103897 1616.72998 255.043732 1347.060059 277.152405 42263.410156 295.163025 49433.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016273576 PEPMASS=582.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-phenylalanine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H51N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(39)37-29(26-27-21-17-16-18-22-27)31(40)38-33(35)36-25-20-23-28(34)32(41)42/h6-7,9-10,12-13,16-18,21-22,28-29H,2-5,8,11,14-15,19-20,23-26,34H2,1H3,(H,37,39)(H,41,42)(H3,35,36,38,40)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=XEZIUEDWGSGTHB-KIJFEONQSA-N PUBMED=AP_215.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273576 SCANS=1425 55.055191 4727.930176 59.22739 3089.340088 67.055077 21030.529297 69.070518 6355.939941 79.05497 27777.630859 81.070648 40686.871094 83.08622 9064.429688 83.433067 3507.01001 91.054733 30561.210938 91.647774 3827.879883 92.546921 8157.839844 93.070503 61293.570312 94.913483 3771.25 95.04969 46818.199219 95.086067 55339.871094 97.065453 7372.970215 105.070358 84500.210938 105.076813 6060.200195 107.05024 6205.910156 107.085953 100520.257812 109.065376 8486.839844 109.101486 42378.128906 113.060387 8731.639648 115.054848 4262.930176 117.055298 3988.959961 117.070229 26696.669922 119.085831 89394.09375 121.065109 18220.599609 121.101357 45533.199219 123.044319 24332.570312 123.080681 9658.530273 123.117119 20622.529297 125.060516 6363.27002 128.062424 4239.390137 129.055069 8853.259766 129.07048 11306.860352 131.034424 5686.669922 131.085709 73543.460938 133.065109 3801.600098 133.101273 85067.703125 135.081192 11296.490234 135.11705 45426.300781 137.095963 5428.509766 141.043671 9128.209961 141.054657 179722.03125 141.091568 17403.669922 142.07785 6101.319824 143.070175 6217.779785 143.073975 6004.740234 143.085632 56210.429688 144.081589 7430.77002 145.049744 18600.480469 145.101273 157267.578125 147.080261 5391.430176 147.116989 123317.101562 149.060196 7327.52002 149.096909 7626.22998 149.132935 23639.009766 153.091537 10808.709961 155.071228 5588.620117 155.086136 19006.650391 156.093353 8842.169922 157.101212 83433.601562 157.113235 5775.399902 159.066391 4490.27002 159.080688 6482.47998 159.116867 166556.625 161.082001 6229.72998 161.095825 6409.080078 161.13237 79016.648438 161.145004 5681.930176 163.075378 8319.160156 163.148651 8349.519531 165.091446 4133.540039 167.071472 5763.75 167.106583 8995.94043 169.086273 35843.410156 169.101639 32494.839844 170.109879 5033.930176 171.080505 6080.390137 171.102646 8660.900391 171.116669 78874.742188 173.08136 47065.488281 173.095428 7525.910156 173.132645 71990.679688 175.148239 35458.03125 181.101624 15740.429688 183.11702 36275.339844 185.096985 6223.810059 185.132126 47565.050781 187.096756 16820.449219 187.111572 5215.680176 187.148361 37191.769531 189.164322 14788.299805 193.101669 9287.759766 195.116104 20051.380859 196.125259 6250.009766 197.099365 3376.840088 197.132477 60100.738281 199.148285 113020.21875 201.128052 5412.470215 201.163834 50696.03125 203.106476 4250.810059 206.108612 6375.299805 207.118607 7033.930176 207.138748 4671.549805 208.125778 6093.279785 209.132996 18201.269531 211.113007 4383.660156 211.148224 48074.101562 213.130997 7445.140137 213.163757 168500.125 215.107635 5114.959961 215.12735 71116.382812 215.179138 48884.710938 221.132584 52618.070312 222.140945 5605.830078 223.14801 73589.859375 225.164124 35376.878906 227.10759 6848.149902 227.145142 5579.560059 227.179337 117719.8125 227.200897 6841.740234 229.122559 6562.75 229.195465 5381.890137 233.153336 5568.939941 235.148483 10878.429688 237.163788 33356.769531 239.108353 3956.409912 239.143005 20675.269531 239.179504 66509.351562 241.122955 8522.860352 241.160233 15086.910156 241.195023 61795.96875 245.154572 4621.350098 247.147461 5086.629883 249.127151 5811.529785 249.165466 23659.980469 251.142776 8427.200195 251.18042 23912.900391 253.159271 4774.609863 253.167725 6334.390137 253.194962 69130.453125 254.203461 19593.609375 255.157822 5410.470215 255.210587 41414.289062 263.179108 8853.120117 265.194855 9355.280273 267.136292 22503.310547 267.211182 27041.490234 269.154114 15962.330078 275.179749 8780.05957 279.211151 15554.169922 281.151978 7560.410156 281.226013 4897.310059 283.169739 12988.070312 285.186218 4910.22998 289.195282 8127.450195 295.168518 51578.25 295.196655 6350.200195 297.184082 21480.230469 307.189972 6032.580078 307.241791 17562.150391 309.257629 60763.359375 311.201172 13671.919922 313.180206 9366.370117 315.197632 6244.129883 321.220428 6973.930176 321.25647 31249.960938 323.202942 6410.330078 329.210754 4810.120117 331.202087 7785.160156 331.241852 156579.765625 335.198212 8091.200195 341.222015 6923.470215 347.223236 5469.330078 349.252411 57463.308594 359.234314 33784.910156 361.236908 31242.960938 367.225037 5026.060059 373.237396 9556.709961 375.25177 23249.169922 377.247284 161171.453125 387.252808 5892.419922 395.257385 11923.80957 405.2789 199940.59375 423.289459 204304.328125 427.283081 8781.75 441.2995 15979.490234 443.305054 8804.030273 469.331421 1588545.25 485.956879 4433.819824 487.34256 45641.578125 496.375977 7075.0 529.351196 17982.939453 582.407471 11599.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016273578 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-15-12-11-13-17(22)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=UGGLJOOTHZVUQT-AOIWGVFYSA-N PUBMED=AP_215.mzML:scan:2912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273578 SCANS=1426 50.883438 1562.719971 53.192921 1356.400024 55.804451 1308.959961 57.070709 5895.870117 68.645691 1821.160034 74.024323 2425.360107 77.046883 1552.530029 83.858437 1407.97998 84.081421 1868.290039 98.060402 6753.830078 102.055443 21031.560547 109.101334 2486.100098 113.071297 15236.330078 116.070992 3924.580078 119.085907 11180.030273 120.08918 5648.689941 127.086594 3719.709961 127.112068 12773.709961 130.086395 21398.800781 132.925629 1819.089966 132.983536 1480.050049 144.080872 4899.129883 144.101944 4261.240234 155.117905 32390.449219 160.075317 2201.080078 184.16954 25946.970703 184.562317 1798.140015 198.123718 178681.09375 199.051056 2736.02002 199.107285 4118.069824 200.053009 2251.620117 227.138809 8040.27002 244.165298 40973.71875 272.138458 3347.790039 273.144409 3368.23999 281.222107 6573.140137 290.20816 18863.080078 294.269226 2092.850098 321.707825 1920.880005 324.228027 102322.367188 370.269775 27952.820312 384.138 1812.709961 416.311554 3648.090088 416.363007 4788.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016273581 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273581 SCANS=1427 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273583 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273583 SCANS=1428 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273589 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12+,14-/m1/s1 INCHIAUX=LDJNPRVZSFUVRG-VFJKSUPXSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273589 SCANS=1429 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273592 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12+,14-/m1/s1 INCHIAUX=LDJNPRVZSFUVRG-VFJKSUPXSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273592 SCANS=1430 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273594 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-asparagine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-13(21)19-14(22)10-12(18)16(23)20-15(11(2)3)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t12-,15-/m0/s1 INCHIAUX=MPIWTSOGFRHRQR-WFASDCNBSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273594 SCANS=1431 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273597 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ZXBDGIHUKOUKSQ-LYDQXETESA-N PUBMED=AP_215.mzML:scan:3529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273597 SCANS=1432 55.054989 2437.949951 69.070824 2870.969971 71.086014 5730.890137 72.045128 9079.759766 81.070427 2834.830078 86.096687 2398.889893 88.112663 16560.480469 89.116028 6458.720215 92.546822 4917.47998 95.085793 2737.0 99.083878 2192.840088 105.572777 2934.580078 111.126167 2074.209961 114.091454 2404.719971 128.107254 3008.040039 139.751205 2333.26001 142.123108 3367.139893 149.024582 2030.349976 308.294525 58516.171875 350.341095 10861.05957 351.344788 24840.179688 352.346924 26712.490234 353.352051 15428.589844 478.08313 2541.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016273599 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273599 SCANS=1433 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273601 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273601 SCANS=1434 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273603 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273603 SCANS=1435 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273605 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273605 SCANS=1436 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273607 PEPMASS=343.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H30N2O5/c1-3-4-5-6-7-10-14(21)18-15(12(2)20)16(22)19-11-8-9-13(19)17(23)24/h12-13,15,20H,3-11H2,1-2H3,(H,18,21)(H,23,24)/t12-,13+,15+/m1/s1 INCHIAUX=RISRCPSRDFCUPM-IPYPFGDCSA-N PUBMED=AP_215.mzML:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273607 SCANS=1437 66.133072 1349.839966 84.081337 2265.350098 102.055031 2771.899902 130.08667 4536.279785 144.080811 3043.550049 145.084427 1922.810059 199.143707 9859.200195 315.5802 1477.530029 322.439606 1577.76001 343.150696 1838.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016273609 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-15(23)11-10-13(19)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,21,24)(H,25,26)(H,20,22,23)/t13-,16-/m0/s1 INCHIAUX=TVNZNEMSAKHMRO-BBRMVZONSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273609 SCANS=1438 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016273611 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)20-14(21)7-6-12(18)16(23)19-13(17(24)25)8-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZRXOXLRJUMUZQS-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273611 SCANS=1439 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273613 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)20-14(21)7-6-12(18)16(23)19-13(17(24)25)8-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZRXOXLRJUMUZQS-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273613 SCANS=1440 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273616 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-16(23)13-14(20)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,25)/t14-,15-/m0/s1 INCHIAUX=MCKYCLIWKRKXAU-GJZGRUSLSA-N PUBMED=AP_215.mzML:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273616 SCANS=1441 58.474369 1319.050049 60.69136 1286.939941 65.511299 1266.599976 80.855209 1485.400024 87.313797 1705.099976 98.060959 3118.469971 102.055634 4853.169922 103.728409 1427.280029 113.071259 12151.860352 127.087387 1699.420044 130.086746 3524.52002 144.834122 1442.189941 145.060959 2392.159912 155.118057 34226.96875 166.122681 10965.169922 172.144287 2416.939941 173.092743 3553.409912 182.150543 1665.790039 193.976334 1747.890015 198.12381 53550.558594 210.560898 1638.849976 227.138916 20636.380859 244.165192 10078.219727 287.632355 1574.880005 292.165283 1899.52002 329.673645 1785.920044 338.207214 21938.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016273618 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_215.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273618 SCANS=1442 52.997749 1252.97998 56.050442 22147.240234 61.011551 16991.669922 63.67075 1210.22998 72.081902 2018.089966 74.024391 2679.98999 74.060783 2687.209961 78.962463 1250.869995 81.115646 1285.160034 84.045052 2356.97998 84.081284 3759.530029 86.097069 5499.319824 87.026962 4839.600098 92.548157 1575.920044 102.049004 1871.02002 102.055473 23843.630859 104.053322 143573.6875 104.784187 1381.76001 112.112442 3046.350098 117.162079 1471.199951 129.138779 1655.72998 132.101822 3129.169922 133.031906 172565.546875 140.034088 2380.360107 150.058426 356421.15625 152.101166 2473.649902 158.044632 3368.389893 168.059113 5392.990234 186.069138 3630.590088 212.059219 2499.070068 238.038284 3404.179932 256.049622 6234.52002 258.095306 1592.150024 266.037018 1762.550049 288.661743 1430.219971 307.163269 1684.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016273620 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-13(9-10(2)3)16(23)20-14(21)8-7-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=LZQYDUBKMOSUBM-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273620 SCANS=1443 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273622 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-13(9-10(2)3)16(23)20-14(21)8-7-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=LZQYDUBKMOSUBM-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273622 SCANS=1444 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273624 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-12(7-8-14(18)21)16(23)20-13(17(24)25)9-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=FZQXEAISKSISNI-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273624 SCANS=1445 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273626 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-12(7-8-14(18)21)16(23)20-13(17(24)25)9-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=FZQXEAISKSISNI-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273626 SCANS=1446 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273628 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(18)6-4-5-9-19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRBGCQLTYHHSFI-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273628 SCANS=1447 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273630 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(18)6-4-5-9-19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRBGCQLTYHHSFI-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273630 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273630 SCANS=1448 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273632 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_215.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273632 SCANS=1449 52.08926 1242.25 59.750191 1266.079956 67.710617 1445.969971 70.202637 1375.48999 71.049988 1489.050049 84.081497 1639.349976 86.097153 1951.48999 88.401039 1432.25 91.054771 10374.929688 95.049881 5685.629883 96.952858 1566.589966 98.061081 1756.630005 99.044724 9617.580078 112.112572 3014.5 115.613197 1377.150024 119.049431 30959.050781 120.995918 5276.790039 123.044281 46333.671875 124.076523 2178.110107 136.075775 151046.875 140.034714 2486.050049 144.614227 1431.119995 147.044098 21449.460938 151.983795 3660.159912 154.033112 1931.23999 158.04512 2566.030029 161.841797 1648.339966 165.034302 2629.399902 165.054672 126506.09375 182.081131 127767.90625 200.038696 5674.97998 202.054337 1445.51001 205.667175 1535.939941 218.049225 10265.349609 241.032959 4155.970215 317.074005 1702.839966 321.058411 2398.110107 339.24173 1963.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016273635 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-glutamine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C23H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)26-21(28)17-16-19(24)23(31)25-18-22(29)30/h19H,2-18,24H2,1H3,(H,25,31)(H,29,30)(H,26,27,28)/t19-/m0/s1 INCHIAUX=BGBRBCLZOHNDNN-IBGZPJMESA-N PUBMED=AP_215.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273635 SCANS=1450 51.165989 1367.630005 75.497292 1600.180054 90.977341 2035.660034 97.04348 1487.310059 102.055412 2735.649902 113.071327 2797.189941 130.086563 2683.75 135.118286 1951.660034 144.080811 8351.030273 155.118362 11666.860352 156.13826 8022.700195 172.144623 2118.300049 184.170166 3811.709961 186.091949 2940.639893 187.095444 2990.98999 198.12384 24862.609375 201.159912 3597.300049 210.186493 2906.139893 244.165878 3012.850098 270.217407 3949.800049 297.881927 1854.969971 298.249176 4834.870117 350.243378 6605.819824 377.909515 1904.839966 396.283508 4231.870117 396.326141 2687.310059 453.676575 1747.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016273637 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273637 SCANS=1451 53.869678 1510.280029 55.20789 1454.319946 56.00378 1671.51001 58.488449 1373.670044 63.984211 1284.660034 71.086372 3405.679932 72.081528 7045.189941 83.568611 1401.680054 89.06031 4637.859863 91.116348 1602.560059 94.54261 1507.22998 98.0606 3771.389893 98.969704 1848.329956 99.081032 3330.429932 101.072098 1838.150024 102.055634 8804.69043 113.071297 21760.509766 116.070389 1987.109985 116.769882 1454.040039 127.086792 6324.459961 130.086426 6946.839844 133.085587 2773.280029 145.06102 7809.700195 154.134781 1482.310059 155.117889 82053.5625 168.234512 1717.069946 170.153778 15901.110352 172.144409 6144.649902 173.091919 10558.240234 185.092148 2865.129883 189.102646 1915.619995 198.123749 152819.078125 227.139008 39255.550781 231.942078 1624.530029 244.165436 52000.089844 252.207016 2841.459961 264.043793 1646.839966 270.218201 1774.689941 342.238556 55031.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016273639 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273639 SCANS=1452 55.651169 1692.140015 55.772839 1167.969971 57.481739 1397.22998 71.086342 9770.540039 72.081596 14811.330078 74.024338 2948.820068 81.473 1496.97998 84.081352 2025.280029 89.060333 1818.75 89.521751 1526.459961 95.060677 1561.0 98.060593 4743.120117 99.080902 5777.700195 101.071388 1808.400024 101.926201 1813.369995 102.055481 13514.419922 105.661324 1633.099976 113.071404 24459.990234 116.070343 2775.959961 127.086777 11393.110352 130.086227 11728.389648 130.858536 1784.619995 133.086334 3609.370117 138.091827 2654.919922 145.060776 11207.040039 155.117935 101660.546875 156.102692 2783.570068 170.153961 22630.080078 172.144455 7191.279785 173.092407 16982.279297 185.09201 4271.089844 186.917877 1701.560059 198.123734 208135.65625 227.138947 64503.589844 227.161453 2223.070068 237.442642 1904.890015 244.165497 89362.117188 252.20665 2140.580078 270.217834 2939.76001 285.308441 1852.880005 290.205627 2034.400024 316.421265 1705.540039 342.238739 84117.226562 370.279144 2211.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016273641 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273641 SCANS=1453 55.303841 1331.390015 68.853653 1738.0 71.086288 25533.910156 74.024353 3670.550049 84.081337 4692.97998 89.060081 2111.080078 98.060623 15482.730469 99.080887 13315.389648 100.112534 3515.679932 101.071579 2116.590088 102.055458 29224.710938 107.816917 1447.089966 113.07132 44595.878906 114.05497 1803.810059 116.071083 3271.219971 127.086578 4754.259766 130.086395 26644.589844 133.085907 4243.950195 144.102478 3930.350098 145.061844 1783.140015 155.105057 3567.439941 155.117859 75408.882812 156.10199 4073.51001 156.138397 112222.351562 184.885925 1614.530029 198.123749 495204.96875 199.107452 16742.710938 224.670074 1926.050049 227.138687 19487.419922 244.165451 76246.523438 253.190918 6015.310059 273.180115 9180.80957 290.207794 29860.029297 296.196899 78275.101562 299.235413 1953.430054 342.238495 75512.953125 388.142609 4962.930176 388.279816 2824.280029 391.50293 1959.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016273643 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_215.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273643 SCANS=1454 55.49929 1034.800049 56.840839 1409.72998 58.593281 1207.670044 62.02647 1128.560059 70.065887 6682.490234 72.081673 9834.580078 74.024391 5951.279785 84.081383 5386.779785 85.065514 2498.300049 88.042282 1324.660034 92.553139 1938.170044 95.061142 3088.469971 98.097023 6267.089844 102.055473 27269.070312 108.080711 1437.640015 113.071213 3105.469971 113.144547 1697.319946 114.055443 2918.27002 114.103149 4360.350098 116.071037 9635.30957 130.086517 26857.240234 131.129379 5711.939941 142.086441 36955.351562 144.102112 16363.0 149.079681 2044.150024 153.102158 1680.550049 155.117996 14611.900391 156.138168 14079.959961 160.075821 1380.530029 163.095428 2617.570068 172.144638 5493.589844 183.413635 1827.209961 187.086777 8023.689941 187.144089 52648.550781 199.143814 5456.540039 213.158508 1749.73999 237.581619 3262.5 256.166656 3505.899902 256.201569 5768.299805 284.15863 3257.47998 302.113342 2432.080078 302.150085 11402.740234 302.207397 29214.119141 302.243835 37127.019531 302.643677 3484.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016273645 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)26-19(17-20(24)27)22(29)25-18(2)23(30)31/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,29)(H,26,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=KHEGMKYEVBVMPL-OALUTQOASA-N PUBMED=AP_215.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273645 SCANS=1455 51.165989 1367.630005 75.497292 1600.180054 90.977341 2035.660034 97.04348 1487.310059 102.055412 2735.649902 113.071327 2797.189941 130.086563 2683.75 135.118286 1951.660034 144.080811 8351.030273 155.118362 11666.860352 156.13826 8022.700195 172.144623 2118.300049 184.170166 3811.709961 186.091949 2940.639893 187.095444 2990.98999 198.12384 24862.609375 201.159912 3597.300049 210.186493 2906.139893 244.165878 3012.850098 270.217407 3949.800049 297.881927 1854.969971 298.249176 4834.870117 350.243378 6605.819824 377.909515 1904.839966 396.283508 4231.870117 396.326141 2687.310059 453.676575 1747.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016273647 PEPMASS=444.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)26-20(17-27)22(29)25-16-12-11-14-19(24)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)/t19-,20+/m0/s1 INCHIAUX=QSOXDFYZRMMYSZ-VQTJNVASSA-N PUBMED=AP_215.mzML:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273647 SCANS=1456 50.680481 1315.5 51.562 1463.569946 52.503059 1332.02002 61.441269 1592.709961 70.263657 1734.170044 73.867393 1546.98999 82.744362 1484.339966 92.546593 3427.649902 94.112511 1551.97998 98.059837 1898.150024 113.071068 2458.459961 121.065247 2097.080078 130.086105 2204.300049 140.385986 1717.550049 144.080841 20005.990234 145.08429 1697.859985 155.11795 5320.060059 164.367294 1583.680054 176.108398 1464.079956 183.220139 1731.439941 186.09108 13213.790039 198.123825 26911.390625 199.520218 1860.430054 212.200974 4176.700195 230.36821 1827.060059 244.165527 6177.910156 290.205505 2168.360107 346.188965 1870.849976 352.262268 8666.669922 398.299622 2323.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016273649 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_215.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273649 SCANS=1457 53.12994 1134.170044 62.40205 1132.550049 76.098877 1487.689941 86.09713 24009.570312 91.054893 10385.669922 94.772911 1386.530029 95.049911 3162.659912 114.808487 1281.869995 119.049347 24205.460938 123.044289 35876.5 132.102127 23204.849609 136.075729 127519.726562 144.014267 6338.810059 144.081116 1529.569946 144.998077 3479.98999 147.044037 15797.19043 165.054672 115473.898438 180.065689 1573.939941 182.081238 111676.921875 214.091553 2061.76001 240.233353 3067.969971 268.264221 3076.899902 277.638641 1682.670044 290.384308 1581.280029 334.535217 1543.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016273651 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_215.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273651 SCANS=1458 51.023972 2537.189941 60.451099 2014.180054 62.12344 1571.22998 65.039787 2013.780029 77.039497 5881.450195 79.054771 10211.980469 88.112602 2112.830078 91.05455 13213.240234 93.070396 20076.560547 95.049744 7546.060059 102.046753 2005.199951 103.054688 143311.34375 104.063103 2253.689941 105.045029 3062.98999 107.049583 46860.539062 112.796219 2136.600098 118.065536 2848.290039 119.073563 2698.070068 120.0811 3238123.25 121.065514 2511.860107 131.049316 94849.570312 148.075439 3421.719971 149.05983 89999.320312 164.920654 2812.47998 166.086319 1713107.875 169.995712 2023.52002 170.315247 1888.880005 251.571625 2036.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273653 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_215.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273653 SCANS=1459 66.994843 1077.290039 67.223282 1184.550049 76.385986 1373.219971 78.011917 1426.189941 188.068268 155952.921875 217.845078 1603.48999 271.404602 1673.449951 349.088318 1571.839966 376.185822 1618.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016273656 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_215.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273656 SCANS=1460 58.9669 1271.98999 62.222511 1243.869995 69.070618 9595.110352 71.049973 22397.529297 73.487892 1302.609985 80.195328 1472.430054 81.034042 1898.430054 82.065903 4751.799805 82.472191 1567.930054 84.081589 2848.350098 86.097252 4738.759766 90.055702 5692.509766 90.977402 2767.639893 98.060623 12669.389648 99.044617 192145.09375 102.055511 4631.100098 110.060539 33912.640625 110.840912 1571.119995 112.076218 23923.820312 121.105583 1346.319946 126.232536 1276.680054 129.102432 91614.898438 130.086288 2479.629883 138.127975 2283.27002 151.054947 1432.859985 158.116547 2350.110107 166.122833 9913.589844 166.984772 1659.890015 175.144302 14532.219727 181.133667 25335.859375 190.374924 1420.880005 209.128525 327008.59375 226.965149 1568.930054 227.138992 112880.007812 255.170456 20199.960938 273.124359 1783.170044 273.182312 3540.780029 294.574127 1499.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016273658 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_215.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273658 SCANS=1461 51.033138 1200.930054 53.83054 1053.550049 53.868759 1065.73999 61.514549 1081.180054 62.34124 1281.27002 65.579247 1130.930054 71.477676 1063.52002 90.977173 8786.5 100.786842 1261.540039 111.534538 1350.140015 115.350456 1432.290039 120.613853 1436.290039 121.065117 1386.630005 158.964462 5085.5 176.099075 1612.959961 210.63385 1373.300049 243.856628 1378.219971 249.103897 1616.72998 255.043732 1347.060059 277.152405 42263.410156 295.163025 49433.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016273660 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-13(21)8-7-12(18)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10?,11-,12-,15-/m0/s1 INCHIAUX=LTBGJFAVAINYNE-IMBDAFASSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273660 SCANS=1462 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273662 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-13(21)8-7-12(18)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10?,11-,12-,15-/m0/s1 INCHIAUX=LTBGJFAVAINYNE-IMBDAFASSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273662 SCANS=1463 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273664 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_215.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273664 SCANS=1464 68.050468 1100.719971 70.065964 46936.878906 72.207642 1088.930054 86.06086 3129.629883 90.055962 2751.48999 96.04557 1523.859985 98.097023 8413.209961 112.112083 1329.530029 113.071358 40287.878906 113.079193 2279.080078 114.055313 26859.570312 114.062767 2000.060059 115.087227 1903.22998 118.087639 1189.52002 138.002853 1214.140015 139.049973 9023.169922 141.066223 5167.089844 142.086349 137603.75 151.557571 1177.050049 183.489288 1442.22998 185.055939 1473.660034 185.091873 8626.519531 187.108688 4774.910156 213.08728 3151.790039 219.250443 1348.060059 231.0979 13254.160156 240.929214 1243.719971 248.067505 2960.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016273666 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-asparagine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-14(22)20-15(11(2)3)16(23)19-12(17(24)25)10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=AXOMVHDDWYSSNJ-WFASDCNBSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273666 SCANS=1465 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273668 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273668 SCANS=1466 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273670 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273670 SCANS=1467 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273673 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12-,15-/m0/s1 INCHIAUX=RPOUVTNYHXCBFC-HUBLWGQQSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273673 SCANS=1468 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273675 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12-,15-/m0/s1 INCHIAUX=RPOUVTNYHXCBFC-HUBLWGQQSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273675 SCANS=1469 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273677 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_215.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273677 SCANS=1470 68.050468 1100.719971 70.065964 46936.878906 72.207642 1088.930054 86.06086 3129.629883 90.055962 2751.48999 96.04557 1523.859985 98.097023 8413.209961 112.112083 1329.530029 113.071358 40287.878906 113.079193 2279.080078 114.055313 26859.570312 114.062767 2000.060059 115.087227 1903.22998 118.087639 1189.52002 138.002853 1214.140015 139.049973 9023.169922 141.066223 5167.089844 142.086349 137603.75 151.557571 1177.050049 183.489288 1442.22998 185.055939 1473.660034 185.091873 8626.519531 187.108688 4774.910156 213.08728 3151.790039 219.250443 1348.060059 231.0979 13254.160156 240.929214 1243.719971 248.067505 2960.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016273679 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273679 SCANS=1471 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273681 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273681 SCANS=1472 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273683 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_glycine_L-glutamine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)25-18-22(29)26-21(28)17-16-19(24)23(30)31/h19H,2-18,24H2,1H3,(H,25,27)(H,30,31)(H,26,28,29)/t19-/m0/s1 INCHIAUX=YVHVFDHIQVVLKR-IBGZPJMESA-N PUBMED=AP_215.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273683 SCANS=1473 51.165989 1367.630005 75.497292 1600.180054 90.977341 2035.660034 97.04348 1487.310059 102.055412 2735.649902 113.071327 2797.189941 130.086563 2683.75 135.118286 1951.660034 144.080811 8351.030273 155.118362 11666.860352 156.13826 8022.700195 172.144623 2118.300049 184.170166 3811.709961 186.091949 2940.639893 187.095444 2990.98999 198.12384 24862.609375 201.159912 3597.300049 210.186493 2906.139893 244.165878 3012.850098 270.217407 3949.800049 297.881927 1854.969971 298.249176 4834.870117 350.243378 6605.819824 377.909515 1904.839966 396.283508 4231.870117 396.326141 2687.310059 453.676575 1747.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016273685 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273685 SCANS=1474 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273687 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273687 SCANS=1475 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273689 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273689 SCANS=1476 53.70755 1218.939941 55.055038 5266.240234 57.070759 18883.089844 59.05003 1678.75 68.169746 1673.569946 69.071007 1501.540039 70.065933 2261.669922 78.626038 1490.26001 83.086113 8103.830078 85.169571 1820.790039 91.054527 1494.890015 95.085869 2018.819946 98.984573 8677.360352 101.096527 19972.480469 112.075699 1672.22998 116.071083 9256.349609 117.074463 2146.889893 124.999924 3866.48999 143.010178 7944.339844 144.070221 3139.209961 144.080872 43571.148438 149.023651 2481.23999 161.107208 2837.149902 186.185165 2023.22998 199.07309 52448.820312 202.086365 1526.339966 214.216431 4558.680176 227.200378 1991.73999 235.802094 1500.579956 243.099609 2210.189941 299.16217 10246.219727 327.214172 1950.589966 353.315765 2131.679932 381.31662 5520.680176 399.233704 50041.390625 399.379028 3537.72998 399.429352 47297.699219 415.681824 1704.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016273692 PEPMASS=444.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)26-20(17-27)22(29)25-16-12-11-14-19(24)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=QSOXDFYZRMMYSZ-PMACEKPBSA-N PUBMED=AP_215.mzML:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273692 SCANS=1477 50.680481 1315.5 51.562 1463.569946 52.503059 1332.02002 61.441269 1592.709961 70.263657 1734.170044 73.867393 1546.98999 82.744362 1484.339966 92.546593 3427.649902 94.112511 1551.97998 98.059837 1898.150024 113.071068 2458.459961 121.065247 2097.080078 130.086105 2204.300049 140.385986 1717.550049 144.080841 20005.990234 145.08429 1697.859985 155.11795 5320.060059 164.367294 1583.680054 176.108398 1464.079956 183.220139 1731.439941 186.09108 13213.790039 198.123825 26911.390625 199.520218 1860.430054 212.200974 4176.700195 230.36821 1827.060059 244.165527 6177.910156 290.205505 2168.360107 346.188965 1870.849976 352.262268 8666.669922 398.299622 2323.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016273694 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_215.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273694 SCANS=1478 50.941601 1155.900024 50.9561 1204.040039 69.453072 1392.089966 70.006767 1364.98999 71.086304 11852.759766 73.025047 1437.349976 74.006897 1479.829956 74.024384 2759.620117 90.717041 1725.339966 92.546982 2991.469971 99.081078 2972.120117 102.895737 1482.699951 112.351593 1644.219971 120.011337 6681.299805 120.995644 9506.219727 122.027252 7868.069824 124.112534 2443.040039 151.98381 15904.330078 153.998367 3146.959961 156.138046 3458.659912 168.102356 4173.759766 172.080154 3139.909912 177.998779 1748.719971 184.094788 2450.580078 186.11232 2217.340088 195.02623 3787.810059 209.082779 3736.340088 210.074493 2407.429932 211.085419 1989.890015 212.090134 2909.100098 218.084534 89030.523438 220.099869 7515.359863 223.098526 9530.599609 224.087814 1894.199951 224.106339 16852.849609 225.090179 3376.850098 226.092255 8988.730469 236.09314 3769.629883 237.099548 6941.47998 238.105896 11173.459961 240.086517 1548.369995 241.03093 28380.130859 247.084625 1855.459961 248.090393 2585.719971 254.100037 3362.149902 262.504974 2101.370117 264.108063 3183.949951 265.090912 2391.290039 265.117218 6751.890137 266.100189 5515.040039 282.11908 3436.629883 283.126862 4424.799805 293.111053 4664.549805 303.095184 3069.800049 311.084442 5324.430176 311.122009 7597.209961 321.106415 13230.080078 339.116669 335617.375 339.176208 34103.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016273696 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_215.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273696 SCANS=1479 52.625221 1352.920044 56.53265 1234.040039 57.283569 1358.800049 69.25602 1397.599976 71.086327 42097.039062 91.049927 1764.25 91.054718 11253.580078 92.553841 2659.139893 93.070511 28724.990234 95.049522 6353.52002 96.947411 1424.369995 99.081001 8618.030273 103.054604 18173.039062 105.045067 1660.910034 116.10775 1762.930054 121.065033 374226.125 138.091461 41393.550781 142.123535 2003.910034 144.138321 2544.01001 149.096115 17873.480469 165.570724 1465.540039 172.372757 1459.619995 182.081238 5592.0 193.08577 85045.476562 201.869431 1504.359985 205.10173 1874.560059 210.112396 105690.671875 233.259903 2114.629883 236.164246 25774.560547 264.195618 38807.859375 266.546387 1838.47998 280.154205 36621.320312 304.953125 1673.199951 308.185394 364432.0 325.330811 3845.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016273698 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-13(10-11(2)3)16(23)20-12(17(24)25)8-9-14(18)21/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=GAEDXSZITYXEIF-STQMWFEESA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273698 SCANS=1480 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273700 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-13(10-11(2)3)16(23)20-12(17(24)25)8-9-14(18)21/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=GAEDXSZITYXEIF-STQMWFEESA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273700 SCANS=1481 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273702 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273702 SCANS=1482 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273704 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273704 SCANS=1483 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273706 PEPMASS=598.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-arginine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H51N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(40)37-28(18-17-24-36-33(34)35)31(41)38-29(32(42)43)25-26-20-22-27(39)23-21-26/h6-7,9-10,12-13,20-23,28-29,39H,2-5,8,11,14-19,24-25H2,1H3,(H,37,40)(H,38,41)(H,42,43)(H4,34,35,36)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=NTKVRQLTFGJZOL-KIJFEONQSA-N PUBMED=AP_215.mzML:scan:3061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273706 SCANS=1484 62.788059 1907.630005 63.425152 1851.900024 67.055054 3604.060059 68.285683 2049.449951 79.054901 3682.719971 81.070503 7723.640137 86.096893 3862.959961 91.054733 4619.799805 93.070351 8490.400391 95.049652 5189.890137 95.086113 9528.669922 105.07019 10553.299805 107.086037 14748.669922 109.101387 8030.75 119.085693 10675.879883 121.065018 3384.52002 121.101242 7949.390137 123.044609 3293.060059 127.0755 4877.120117 129.102356 2586.469971 131.085922 11692.139648 133.1017 10491.519531 135.116745 5584.680176 141.054764 25267.660156 143.085709 8111.879883 144.044464 23510.550781 144.080902 16600.929688 145.049805 5551.089844 145.101227 21915.240234 146.104355 2514.899902 147.116959 20472.029297 149.132538 3367.639893 155.070404 6524.899902 155.085083 2215.600098 157.101074 10715.730469 159.116974 26389.009766 159.759949 2431.909912 161.107513 3650.98999 161.132584 14527.830078 162.054535 3016.399902 169.102051 3614.52002 171.116959 9956.459961 173.131927 9919.419922 175.112503 3161.909912 175.14801 7002.75 183.116806 3696.97998 185.132843 7824.430176 187.097 12497.879883 187.148743 3878.879883 188.034271 68002.40625 189.164352 3363.439941 197.132751 7951.359863 199.148239 19601.570312 201.164124 7590.77002 209.133148 3493.310059 211.147903 7222.450195 213.164368 24416.740234 215.179504 8495.320312 216.065598 22173.699219 221.132614 6133.72998 222.637589 2278.120117 223.148712 6419.009766 225.163681 3813.969971 227.179596 14645.009766 239.143845 2848.060059 239.178848 10460.94043 241.194809 7803.799805 251.608887 2516.98999 253.196548 3108.590088 254.202576 4671.02002 255.208374 3590.75 267.13736 3623.040039 267.210724 3596.820068 269.153595 3049.550049 281.152039 3959.22998 309.257782 12349.769531 318.180695 7671.620117 321.260681 2399.459961 331.189667 5115.080078 331.242065 8707.299805 333.204407 4009.209961 335.205902 2765.77002 341.284302 7560.069824 347.223206 3082.860107 349.251984 5940.009766 359.227478 2675.02002 377.24765 5376.410156 391.262054 10611.419922 391.332977 6504.100098 409.2742 19079.679688 427.284363 2637.659912 441.300018 222115.875 455.318726 2792.540039 456.319366 26108.150391 459.307587 12740.469727 501.19397 2510.570068 506.434631 2405.5 580.40802 6584.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016273709 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273709 SCANS=1485 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273711 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273711 SCANS=1486 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273713 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273713 SCANS=1487 53.70755 1218.939941 55.055038 5266.240234 57.070759 18883.089844 59.05003 1678.75 68.169746 1673.569946 69.071007 1501.540039 70.065933 2261.669922 78.626038 1490.26001 83.086113 8103.830078 85.169571 1820.790039 91.054527 1494.890015 95.085869 2018.819946 98.984573 8677.360352 101.096527 19972.480469 112.075699 1672.22998 116.071083 9256.349609 117.074463 2146.889893 124.999924 3866.48999 143.010178 7944.339844 144.070221 3139.209961 144.080872 43571.148438 149.023651 2481.23999 161.107208 2837.149902 186.185165 2023.22998 199.07309 52448.820312 202.086365 1526.339966 214.216431 4558.680176 227.200378 1991.73999 235.802094 1500.579956 243.099609 2210.189941 299.16217 10246.219727 327.214172 1950.589966 353.315765 2131.679932 381.31662 5520.680176 399.233704 50041.390625 399.379028 3537.72998 399.429352 47297.699219 415.681824 1704.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016273715 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_215.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273715 SCANS=1488 53.12994 1134.170044 62.40205 1132.550049 76.098877 1487.689941 86.09713 24009.570312 91.054893 10385.669922 94.772911 1386.530029 95.049911 3162.659912 114.808487 1281.869995 119.049347 24205.460938 123.044289 35876.5 132.102127 23204.849609 136.075729 127519.726562 144.014267 6338.810059 144.081116 1529.569946 144.998077 3479.98999 147.044037 15797.19043 165.054672 115473.898438 180.065689 1573.939941 182.081238 111676.921875 214.091553 2061.76001 240.233353 3067.969971 268.264221 3076.899902 277.638641 1682.670044 290.384308 1581.280029 334.535217 1543.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016273718 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_215.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273718 SCANS=1489 58.270828 1530.079956 59.23011 1467.790039 65.039551 3016.610107 72.081322 2083.419922 73.70932 1556.459961 77.039467 2487.610107 83.611931 1526.390015 84.081528 10539.040039 86.097153 11618.030273 90.352348 1680.76001 91.054817 59242.28125 92.553528 1804.859985 95.049713 25284.359375 103.054703 3250.469971 104.376762 1609.119995 107.049759 5195.600098 109.065529 2527.820068 118.065376 2511.439941 119.049431 131496.328125 121.065323 6158.209961 123.044273 202760.921875 130.086166 2469.649902 132.102081 1840.819946 136.07576 638378.0 137.059235 2829.070068 147.044067 94467.0625 147.112946 3736.590088 149.023041 2611.98999 158.026489 2598.22998 160.075424 2800.129883 162.091827 2337.610107 165.054688 577313.125 172.075592 5071.560059 176.037155 2654.25 182.081223 577544.375 188.037003 2691.070068 189.102661 2162.159912 200.070648 5123.060059 204.031586 4373.600098 217.096375 3305.419922 232.027557 2671.439941 289.120728 7038.240234 299.103821 4161.290039 317.116302 21519.830078 346.175323 8212.290039 363.202972 9685.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016273720 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_215.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273720 SCANS=1490 68.050468 1100.719971 70.065964 46936.878906 72.207642 1088.930054 86.06086 3129.629883 90.055962 2751.48999 96.04557 1523.859985 98.097023 8413.209961 112.112083 1329.530029 113.071358 40287.878906 113.079193 2279.080078 114.055313 26859.570312 114.062767 2000.060059 115.087227 1903.22998 118.087639 1189.52002 138.002853 1214.140015 139.049973 9023.169922 141.066223 5167.089844 142.086349 137603.75 151.557571 1177.050049 183.489288 1442.22998 185.055939 1473.660034 185.091873 8626.519531 187.108688 4774.910156 213.08728 3151.790039 219.250443 1348.060059 231.0979 13254.160156 240.929214 1243.719971 248.067505 2960.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016273722 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_215.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273722 SCANS=1491 55.49929 1034.800049 56.840839 1409.72998 58.593281 1207.670044 62.02647 1128.560059 70.065887 6682.490234 72.081673 9834.580078 74.024391 5951.279785 84.081383 5386.779785 85.065514 2498.300049 88.042282 1324.660034 92.553139 1938.170044 95.061142 3088.469971 98.097023 6267.089844 102.055473 27269.070312 108.080711 1437.640015 113.071213 3105.469971 113.144547 1697.319946 114.055443 2918.27002 114.103149 4360.350098 116.071037 9635.30957 130.086517 26857.240234 131.129379 5711.939941 142.086441 36955.351562 144.102112 16363.0 149.079681 2044.150024 153.102158 1680.550049 155.117996 14611.900391 156.138168 14079.959961 160.075821 1380.530029 163.095428 2617.570068 172.144638 5493.589844 183.413635 1827.209961 187.086777 8023.689941 187.144089 52648.550781 199.143814 5456.540039 213.158508 1749.73999 237.581619 3262.5 256.166656 3505.899902 256.201569 5768.299805 284.15863 3257.47998 302.113342 2432.080078 302.150085 11402.740234 302.207397 29214.119141 302.243835 37127.019531 302.643677 3484.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016273724 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=YXDKJVKTKKYNEP-HUBLWGQQSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273724 SCANS=1492 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273726 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=YXDKJVKTKKYNEP-HUBLWGQQSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273726 SCANS=1493 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273728 PEPMASS=343.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-threonine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H30N2O5/c1-3-4-5-6-7-8-9-10-11-14(21)19-16(13(2)20)17(24)18-12-15(22)23/h3,13,16,20H,1,4-12H2,2H3,(H,18,24)(H,19,21)(H,22,23)/t13-,16+/m1/s1 INCHIAUX=GBRZIRGIYCXLDI-CJNGLKHVSA-N PUBMED=AP_215.mzML:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273728 SCANS=1494 66.133072 1349.839966 84.081337 2265.350098 102.055031 2771.899902 130.08667 4536.279785 144.080811 3043.550049 145.084427 1922.810059 199.143707 9859.200195 315.5802 1477.530029 322.439606 1577.76001 343.150696 1838.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016273731 PEPMASS=598.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-arginine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=N)N INCHI=InChI=1S/C33H51N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(40)38(33(35)36)24-17-18-28(34)31(41)37-29(32(42)43)25-26-20-22-27(39)23-21-26/h6-7,9-10,12-13,20-23,28-29,39H,2-5,8,11,14-19,24-25,34H2,1H3,(H3,35,36)(H,37,41)(H,42,43)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=ZCPSGUXYCZPLLQ-KIJFEONQSA-N PUBMED=AP_215.mzML:scan:3061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273731 SCANS=1495 62.788059 1907.630005 63.425152 1851.900024 67.055054 3604.060059 68.285683 2049.449951 79.054901 3682.719971 81.070503 7723.640137 86.096893 3862.959961 91.054733 4619.799805 93.070351 8490.400391 95.049652 5189.890137 95.086113 9528.669922 105.07019 10553.299805 107.086037 14748.669922 109.101387 8030.75 119.085693 10675.879883 121.065018 3384.52002 121.101242 7949.390137 123.044609 3293.060059 127.0755 4877.120117 129.102356 2586.469971 131.085922 11692.139648 133.1017 10491.519531 135.116745 5584.680176 141.054764 25267.660156 143.085709 8111.879883 144.044464 23510.550781 144.080902 16600.929688 145.049805 5551.089844 145.101227 21915.240234 146.104355 2514.899902 147.116959 20472.029297 149.132538 3367.639893 155.070404 6524.899902 155.085083 2215.600098 157.101074 10715.730469 159.116974 26389.009766 159.759949 2431.909912 161.107513 3650.98999 161.132584 14527.830078 162.054535 3016.399902 169.102051 3614.52002 171.116959 9956.459961 173.131927 9919.419922 175.112503 3161.909912 175.14801 7002.75 183.116806 3696.97998 185.132843 7824.430176 187.097 12497.879883 187.148743 3878.879883 188.034271 68002.40625 189.164352 3363.439941 197.132751 7951.359863 199.148239 19601.570312 201.164124 7590.77002 209.133148 3493.310059 211.147903 7222.450195 213.164368 24416.740234 215.179504 8495.320312 216.065598 22173.699219 221.132614 6133.72998 222.637589 2278.120117 223.148712 6419.009766 225.163681 3813.969971 227.179596 14645.009766 239.143845 2848.060059 239.178848 10460.94043 241.194809 7803.799805 251.608887 2516.98999 253.196548 3108.590088 254.202576 4671.02002 255.208374 3590.75 267.13736 3623.040039 267.210724 3596.820068 269.153595 3049.550049 281.152039 3959.22998 309.257782 12349.769531 318.180695 7671.620117 321.260681 2399.459961 331.189667 5115.080078 331.242065 8707.299805 333.204407 4009.209961 335.205902 2765.77002 341.284302 7560.069824 347.223206 3082.860107 349.251984 5940.009766 359.227478 2675.02002 377.24765 5376.410156 391.262054 10611.419922 391.332977 6504.100098 409.2742 19079.679688 427.284363 2637.659912 441.300018 222115.875 455.318726 2792.540039 456.319366 26108.150391 459.307587 12740.469727 501.19397 2510.570068 506.434631 2405.5 580.40802 6584.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016273733 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_215.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273733 SCANS=1496 58.270828 1530.079956 59.23011 1467.790039 65.039551 3016.610107 72.081322 2083.419922 73.70932 1556.459961 77.039467 2487.610107 83.611931 1526.390015 84.081528 10539.040039 86.097153 11618.030273 90.352348 1680.76001 91.054817 59242.28125 92.553528 1804.859985 95.049713 25284.359375 103.054703 3250.469971 104.376762 1609.119995 107.049759 5195.600098 109.065529 2527.820068 118.065376 2511.439941 119.049431 131496.328125 121.065323 6158.209961 123.044273 202760.921875 130.086166 2469.649902 132.102081 1840.819946 136.07576 638378.0 137.059235 2829.070068 147.044067 94467.0625 147.112946 3736.590088 149.023041 2611.98999 158.026489 2598.22998 160.075424 2800.129883 162.091827 2337.610107 165.054688 577313.125 172.075592 5071.560059 176.037155 2654.25 182.081223 577544.375 188.037003 2691.070068 189.102661 2162.159912 200.070648 5123.060059 204.031586 4373.600098 217.096375 3305.419922 232.027557 2671.439941 289.120728 7038.240234 299.103821 4161.290039 317.116302 21519.830078 346.175323 8212.290039 363.202972 9685.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016273734 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273734 SCANS=1497 50.465561 1193.050049 53.384682 1119.349976 56.16478 1336.72998 56.528641 1227.339966 71.086433 6979.620117 90.977287 1845.97998 91.112297 1364.780029 91.52491 1361.52002 93.07058 3828.25 121.06498 58530.25 138.0914 6105.910156 149.096283 3149.530029 182.421875 1660.77002 188.033295 3092.060059 193.085876 15509.860352 210.112091 17467.410156 216.781799 1545.670044 236.164825 3167.219971 247.921722 1615.560059 264.19635 8044.459961 276.938019 1626.910034 280.153656 7759.930176 308.185547 70395.273438 312.326202 6739.709961 313.79657 1476.180054 353.230988 8931.55957 353.359833 5475.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016273736 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2833 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273736 SCANS=1498 55.447498 1577.189941 58.027458 1323.199951 62.041409 1261.459961 80.948463 3968.5 81.270508 1530.060059 82.329987 1391.839966 87.440208 1411.290039 90.977173 3426.310059 93.070419 3153.870117 103.055443 1344.310059 109.440582 1680.709961 109.588181 1316.47998 121.06498 47126.148438 138.091324 4741.970215 149.097015 2266.290039 182.081985 1663.75 188.034241 3958.0 193.086121 17129.539062 193.641968 1505.219971 201.234268 1495.040039 210.112076 13972.900391 236.164124 2422.0 264.194244 8375.129883 266.079681 1989.530029 280.154907 5312.0 308.185394 65557.796875 312.323151 2440.350098 353.145569 1691.949951 353.212067 17981.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016273739 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_215.mzML:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273739 SCANS=1499 50.016258 3935.699951 51.024151 2921.399902 53.039558 7783.189941 55.018749 4125.970215 55.46331 3353.77002 62.629131 3535.530029 77.035683 3731.330078 77.039719 16453.619141 79.054657 5283.450195 85.792839 3371.320068 86.097359 5025.640137 91.05484 169855.46875 93.070488 423313.90625 95.049683 73643.679688 103.054718 254352.0625 105.044907 22310.070312 105.070183 7102.620117 107.049538 8312.889648 118.065353 7859.089844 119.049637 27446.279297 120.057083 6859.459961 121.065117 5958205.5 135.04425 26581.289062 135.067795 4023.429932 136.076172 7383.459961 146.06015 101990.210938 146.071304 6881.970215 147.044159 25142.820312 147.080414 6976.27002 149.096268 312680.15625 163.06279 15842.799805 163.07579 6178.560059 164.070618 2495556.5 165.054733 133392.140625 174.064499 4978.959961 174.09137 10047.69043 192.101868 225651.421875 193.086044 720513.0625 201.196762 10195.650391 208.060516 417358.3125 210.113998 4909.290039 226.07132 22062.189453 236.091751 3991915.75 238.14357 6070.169922 254.103073 18425.400391 282.133789 86460.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016273741 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273741 SCANS=1500 53.70755 1218.939941 55.055038 5266.240234 57.070759 18883.089844 59.05003 1678.75 68.169746 1673.569946 69.071007 1501.540039 70.065933 2261.669922 78.626038 1490.26001 83.086113 8103.830078 85.169571 1820.790039 91.054527 1494.890015 95.085869 2018.819946 98.984573 8677.360352 101.096527 19972.480469 112.075699 1672.22998 116.071083 9256.349609 117.074463 2146.889893 124.999924 3866.48999 143.010178 7944.339844 144.070221 3139.209961 144.080872 43571.148438 149.023651 2481.23999 161.107208 2837.149902 186.185165 2023.22998 199.07309 52448.820312 202.086365 1526.339966 214.216431 4558.680176 227.200378 1991.73999 235.802094 1500.579956 243.099609 2210.189941 299.16217 10246.219727 327.214172 1950.589966 353.315765 2131.679932 381.31662 5520.680176 399.233704 50041.390625 399.379028 3537.72998 399.429352 47297.699219 415.681824 1704.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016273743 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_215.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273743 SCANS=1501 58.9669 1271.98999 62.222511 1243.869995 69.070618 9595.110352 71.049973 22397.529297 73.487892 1302.609985 80.195328 1472.430054 81.034042 1898.430054 82.065903 4751.799805 82.472191 1567.930054 84.081589 2848.350098 86.097252 4738.759766 90.055702 5692.509766 90.977402 2767.639893 98.060623 12669.389648 99.044617 192145.09375 102.055511 4631.100098 110.060539 33912.640625 110.840912 1571.119995 112.076218 23923.820312 121.105583 1346.319946 126.232536 1276.680054 129.102432 91614.898438 130.086288 2479.629883 138.127975 2283.27002 151.054947 1432.859985 158.116547 2350.110107 166.122833 9913.589844 166.984772 1659.890015 175.144302 14532.219727 181.133667 25335.859375 190.374924 1420.880005 209.128525 327008.59375 226.965149 1568.930054 227.138992 112880.007812 255.170456 20199.960938 273.124359 1783.170044 273.182312 3540.780029 294.574127 1499.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016273745 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_215.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273745 SCANS=1502 51.033138 1200.930054 53.83054 1053.550049 53.868759 1065.73999 61.514549 1081.180054 62.34124 1281.27002 65.579247 1130.930054 71.477676 1063.52002 90.977173 8786.5 100.786842 1261.540039 111.534538 1350.140015 115.350456 1432.290039 120.613853 1436.290039 121.065117 1386.630005 158.964462 5085.5 176.099075 1612.959961 210.63385 1373.300049 243.856628 1378.219971 249.103897 1616.72998 255.043732 1347.060059 277.152405 42263.410156 295.163025 49433.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016273748 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_215.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273748 SCANS=1503 53.12994 1134.170044 62.40205 1132.550049 76.098877 1487.689941 86.09713 24009.570312 91.054893 10385.669922 94.772911 1386.530029 95.049911 3162.659912 114.808487 1281.869995 119.049347 24205.460938 123.044289 35876.5 132.102127 23204.849609 136.075729 127519.726562 144.014267 6338.810059 144.081116 1529.569946 144.998077 3479.98999 147.044037 15797.19043 165.054672 115473.898438 180.065689 1573.939941 182.081238 111676.921875 214.091553 2061.76001 240.233353 3067.969971 268.264221 3076.899902 277.638641 1682.670044 290.384308 1581.280029 334.535217 1543.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016273750 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273750 SCANS=1504 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273752 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273752 SCANS=1505 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273754 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273754 SCANS=1506 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273756 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273756 SCANS=1507 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273758 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_215.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273758 SCANS=1508 58.270828 1530.079956 59.23011 1467.790039 65.039551 3016.610107 72.081322 2083.419922 73.70932 1556.459961 77.039467 2487.610107 83.611931 1526.390015 84.081528 10539.040039 86.097153 11618.030273 90.352348 1680.76001 91.054817 59242.28125 92.553528 1804.859985 95.049713 25284.359375 103.054703 3250.469971 104.376762 1609.119995 107.049759 5195.600098 109.065529 2527.820068 118.065376 2511.439941 119.049431 131496.328125 121.065323 6158.209961 123.044273 202760.921875 130.086166 2469.649902 132.102081 1840.819946 136.07576 638378.0 137.059235 2829.070068 147.044067 94467.0625 147.112946 3736.590088 149.023041 2611.98999 158.026489 2598.22998 160.075424 2800.129883 162.091827 2337.610107 165.054688 577313.125 172.075592 5071.560059 176.037155 2654.25 182.081223 577544.375 188.037003 2691.070068 189.102661 2162.159912 200.070648 5123.060059 204.031586 4373.600098 217.096375 3305.419922 232.027557 2671.439941 289.120728 7038.240234 299.103821 4161.290039 317.116302 21519.830078 346.175323 8212.290039 363.202972 9685.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016273760 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_215.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273760 SCANS=1509 58.9669 1271.98999 62.222511 1243.869995 69.070618 9595.110352 71.049973 22397.529297 73.487892 1302.609985 80.195328 1472.430054 81.034042 1898.430054 82.065903 4751.799805 82.472191 1567.930054 84.081589 2848.350098 86.097252 4738.759766 90.055702 5692.509766 90.977402 2767.639893 98.060623 12669.389648 99.044617 192145.09375 102.055511 4631.100098 110.060539 33912.640625 110.840912 1571.119995 112.076218 23923.820312 121.105583 1346.319946 126.232536 1276.680054 129.102432 91614.898438 130.086288 2479.629883 138.127975 2283.27002 151.054947 1432.859985 158.116547 2350.110107 166.122833 9913.589844 166.984772 1659.890015 175.144302 14532.219727 181.133667 25335.859375 190.374924 1420.880005 209.128525 327008.59375 226.965149 1568.930054 227.138992 112880.007812 255.170456 20199.960938 273.124359 1783.170044 273.182312 3540.780029 294.574127 1499.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016273762 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_215.mzML:scan:2016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273762 SCANS=1510 56.529598 1404.550049 76.300552 1432.040039 89.071037 1269.050049 91.054703 5427.600098 91.583977 1392.48999 92.553902 2807.540039 93.070351 14823.44043 95.049423 1650.77002 103.054688 8252.179688 105.045303 1460.839966 112.034241 1404.219971 112.075829 4871.200195 121.065079 155159.4375 149.096237 3462.449951 160.383545 1419.939941 193.085739 9109.400391 202.534119 1466.540039 232.132599 8832.349609 238.918991 1555.079956 255.391327 1587.689941 276.122528 2104.219971 283.322388 1669.189941 303.262146 1463.300049 304.154236 151540.65625 349.151825 3489.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016273765 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-14(22)10-9-12(18)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t11-,12-,15-/m0/s1 INCHIAUX=QYWGBDIZUKWGND-HUBLWGQQSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273765 SCANS=1511 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273767 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-14(22)10-9-12(18)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t11-,12-,15-/m0/s1 INCHIAUX=QYWGBDIZUKWGND-HUBLWGQQSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273767 SCANS=1512 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273769 PEPMASS=598.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-tyrosine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C33H51N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(40)37-29(25-26-20-22-27(39)23-21-26)31(41)38-28(32(42)43)18-17-24-36-33(34)35/h6-7,9-10,12-13,20-23,28-29,39H,2-5,8,11,14-19,24-25H2,1H3,(H,37,40)(H,38,41)(H,42,43)(H4,34,35,36)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=WKAGGEOYRIDAID-KIJFEONQSA-N PUBMED=AP_215.mzML:scan:3061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273769 SCANS=1513 62.788059 1907.630005 63.425152 1851.900024 67.055054 3604.060059 68.285683 2049.449951 79.054901 3682.719971 81.070503 7723.640137 86.096893 3862.959961 91.054733 4619.799805 93.070351 8490.400391 95.049652 5189.890137 95.086113 9528.669922 105.07019 10553.299805 107.086037 14748.669922 109.101387 8030.75 119.085693 10675.879883 121.065018 3384.52002 121.101242 7949.390137 123.044609 3293.060059 127.0755 4877.120117 129.102356 2586.469971 131.085922 11692.139648 133.1017 10491.519531 135.116745 5584.680176 141.054764 25267.660156 143.085709 8111.879883 144.044464 23510.550781 144.080902 16600.929688 145.049805 5551.089844 145.101227 21915.240234 146.104355 2514.899902 147.116959 20472.029297 149.132538 3367.639893 155.070404 6524.899902 155.085083 2215.600098 157.101074 10715.730469 159.116974 26389.009766 159.759949 2431.909912 161.107513 3650.98999 161.132584 14527.830078 162.054535 3016.399902 169.102051 3614.52002 171.116959 9956.459961 173.131927 9919.419922 175.112503 3161.909912 175.14801 7002.75 183.116806 3696.97998 185.132843 7824.430176 187.097 12497.879883 187.148743 3878.879883 188.034271 68002.40625 189.164352 3363.439941 197.132751 7951.359863 199.148239 19601.570312 201.164124 7590.77002 209.133148 3493.310059 211.147903 7222.450195 213.164368 24416.740234 215.179504 8495.320312 216.065598 22173.699219 221.132614 6133.72998 222.637589 2278.120117 223.148712 6419.009766 225.163681 3813.969971 227.179596 14645.009766 239.143845 2848.060059 239.178848 10460.94043 241.194809 7803.799805 251.608887 2516.98999 253.196548 3108.590088 254.202576 4671.02002 255.208374 3590.75 267.13736 3623.040039 267.210724 3596.820068 269.153595 3049.550049 281.152039 3959.22998 309.257782 12349.769531 318.180695 7671.620117 321.260681 2399.459961 331.189667 5115.080078 331.242065 8707.299805 333.204407 4009.209961 335.205902 2765.77002 341.284302 7560.069824 347.223206 3082.860107 349.251984 5940.009766 359.227478 2675.02002 377.24765 5376.410156 391.262054 10611.419922 391.332977 6504.100098 409.2742 19079.679688 427.284363 2637.659912 441.300018 222115.875 455.318726 2792.540039 456.319366 26108.150391 459.307587 12740.469727 501.19397 2510.570068 506.434631 2405.5 580.40802 6584.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016273771 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273771 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273771 SCANS=1514 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016273773 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_215.mzML:scan:2016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273773 SCANS=1515 56.529598 1404.550049 76.300552 1432.040039 89.071037 1269.050049 91.054703 5427.600098 91.583977 1392.48999 92.553902 2807.540039 93.070351 14823.44043 95.049423 1650.77002 103.054688 8252.179688 105.045303 1460.839966 112.034241 1404.219971 112.075829 4871.200195 121.065079 155159.4375 149.096237 3462.449951 160.383545 1419.939941 193.085739 9109.400391 202.534119 1466.540039 232.132599 8832.349609 238.918991 1555.079956 255.391327 1587.689941 276.122528 2104.219971 283.322388 1669.189941 303.262146 1463.300049 304.154236 151540.65625 349.151825 3489.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016273777 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_215.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273777 SCANS=1516 58.9669 1271.98999 62.222511 1243.869995 69.070618 9595.110352 71.049973 22397.529297 73.487892 1302.609985 80.195328 1472.430054 81.034042 1898.430054 82.065903 4751.799805 82.472191 1567.930054 84.081589 2848.350098 86.097252 4738.759766 90.055702 5692.509766 90.977402 2767.639893 98.060623 12669.389648 99.044617 192145.09375 102.055511 4631.100098 110.060539 33912.640625 110.840912 1571.119995 112.076218 23923.820312 121.105583 1346.319946 126.232536 1276.680054 129.102432 91614.898438 130.086288 2479.629883 138.127975 2283.27002 151.054947 1432.859985 158.116547 2350.110107 166.122833 9913.589844 166.984772 1659.890015 175.144302 14532.219727 181.133667 25335.859375 190.374924 1420.880005 209.128525 327008.59375 226.965149 1568.930054 227.138992 112880.007812 255.170456 20199.960938 273.124359 1783.170044 273.182312 3540.780029 294.574127 1499.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016273779 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_215.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273779 SCANS=1517 51.033138 1200.930054 53.83054 1053.550049 53.868759 1065.73999 61.514549 1081.180054 62.34124 1281.27002 65.579247 1130.930054 71.477676 1063.52002 90.977173 8786.5 100.786842 1261.540039 111.534538 1350.140015 115.350456 1432.290039 120.613853 1436.290039 121.065117 1386.630005 158.964462 5085.5 176.099075 1612.959961 210.63385 1373.300049 243.856628 1378.219971 249.103897 1616.72998 255.043732 1347.060059 277.152405 42263.410156 295.163025 49433.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016273780 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_215.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273780 SCANS=1518 51.023972 2537.189941 60.451099 2014.180054 62.12344 1571.22998 65.039787 2013.780029 77.039497 5881.450195 79.054771 10211.980469 88.112602 2112.830078 91.05455 13213.240234 93.070396 20076.560547 95.049744 7546.060059 102.046753 2005.199951 103.054688 143311.34375 104.063103 2253.689941 105.045029 3062.98999 107.049583 46860.539062 112.796219 2136.600098 118.065536 2848.290039 119.073563 2698.070068 120.0811 3238123.25 121.065514 2511.860107 131.049316 94849.570312 148.075439 3421.719971 149.05983 89999.320312 164.920654 2812.47998 166.086319 1713107.875 169.995712 2023.52002 170.315247 1888.880005 251.571625 2036.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273782 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_215.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273782 SCANS=1519 66.994843 1077.290039 67.223282 1184.550049 76.385986 1373.219971 78.011917 1426.189941 188.068268 155952.921875 217.845078 1603.48999 271.404602 1673.449951 349.088318 1571.839966 376.185822 1618.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016273785 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273785 SCANS=1520 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016273787 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)20-13(10-11-14(19)22)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=DTUCGROCERYITO-BBRMVZONSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273787 SCANS=1521 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016273790 PEPMASS=556.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-WUFINQPMSA-N PUBMED=AP_215.mzML:scan:3317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273790 SCANS=1522 51.45023 1509.920044 53.925999 1519.22998 59.589729 1682.540039 64.18251 1614.199951 66.750076 1506.209961 74.027939 1824.640015 77.938759 2022.819946 109.533958 1781.98999 113.071327 1808.609985 120.275848 1776.339966 121.372017 1861.400024 134.815811 1811.359985 144.080963 3192.199951 155.117798 3609.320068 157.495041 1940.47998 198.123856 20759.580078 287.566711 2197.590088 297.939301 1759.579956 324.325531 4617.439941 334.280457 1911.98999 389.903992 2049.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016273792 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-15-12-11-13-17(22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=VMHBLVHCYMJWSF-AOIWGVFYSA-N PUBMED=AP_215.mzML:scan:2912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273792 SCANS=1523 50.883438 1562.719971 53.192921 1356.400024 55.804451 1308.959961 57.070709 5895.870117 68.645691 1821.160034 74.024323 2425.360107 77.046883 1552.530029 83.858437 1407.97998 84.081421 1868.290039 98.060402 6753.830078 102.055443 21031.560547 109.101334 2486.100098 113.071297 15236.330078 116.070992 3924.580078 119.085907 11180.030273 120.08918 5648.689941 127.086594 3719.709961 127.112068 12773.709961 130.086395 21398.800781 132.925629 1819.089966 132.983536 1480.050049 144.080872 4899.129883 144.101944 4261.240234 155.117905 32390.449219 160.075317 2201.080078 184.16954 25946.970703 184.562317 1798.140015 198.123718 178681.09375 199.051056 2736.02002 199.107285 4118.069824 200.053009 2251.620117 227.138809 8040.27002 244.165298 40973.71875 272.138458 3347.790039 273.144409 3368.23999 281.222107 6573.140137 290.20816 18863.080078 294.269226 2092.850098 321.707825 1920.880005 324.228027 102322.367188 370.269775 27952.820312 384.138 1812.709961 416.311554 3648.090088 416.363007 4788.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016273794 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-16(12(2)3)17(24)21-15(23)11-10-13(19)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,20,22)(H,25,26)(H,21,23,24)/t13-,16-/m0/s1 INCHIAUX=HZXINXJLKORQAQ-BBRMVZONSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273794 SCANS=1524 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016273795 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(7-5-6-10-18)19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=VOELNUROGOJMGQ-WHOFXGATSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273795 SCANS=1525 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273797 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(7-5-6-10-18)19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=VOELNUROGOJMGQ-WHOFXGATSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273797 SCANS=1526 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273799 PEPMASS=580.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-tryptophan_L-histidine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C33H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-31(39)37-29(20-25-22-35-28-18-16-15-17-27(25)28)32(40)38-30(33(41)42)21-26-23-34-24-36-26/h15-18,22-24,29-30,35H,2-14,19-21H2,1H3,(H,34,36)(H,37,39)(H,38,40)(H,41,42)/t29-,30-/m0/s1 INCHIAUX=RFGBAZIIXJBJRW-KYJUHHDHSA-N PUBMED=AP_215.mzML:scan:3080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273799 SCANS=1527 51.783161 2117.449951 55.28455 2451.409912 58.811199 2080.47998 63.444481 2240.969971 66.831131 2805.070068 67.054932 6588.830078 67.145767 2536.699951 71.43631 2158.469971 79.054863 7016.529785 81.070541 12571.120117 83.086082 3233.459961 87.433037 2717.129883 91.054604 9002.110352 93.070618 15264.700195 95.049713 10863.530273 95.08625 12878.360352 105.070213 18739.230469 107.085899 25087.429688 109.101578 10706.700195 115.162849 2719.830078 117.069977 5385.720215 119.085899 20002.599609 121.064819 5993.419922 121.101242 13148.469727 121.340973 2271.860107 123.044456 6224.700195 127.075378 5853.589844 129.070236 5857.240234 131.034576 3312.810059 131.085663 19898.480469 133.10141 22281.019531 135.11731 14646.389648 141.054794 52113.050781 143.085098 14420.929688 144.080826 5833.689941 145.04953 6357.77002 145.101379 48548.128906 147.116592 30144.300781 149.132523 7799.370117 155.070282 13950.639648 155.084686 3738.399902 155.624527 2448.090088 157.100662 18704.259766 159.066177 2493.580078 159.116928 43832.269531 161.132141 17504.820312 167.069855 3243.850098 169.100815 6161.279785 171.116547 21604.769531 173.132278 19788.519531 175.148193 9790.280273 183.116867 8670.179688 185.132629 17179.720703 187.096329 27452.240234 187.11116 4362.169922 187.148422 10718.799805 189.164093 4778.600098 189.354965 2515.419922 197.132538 16946.529297 199.147964 28429.820312 201.163666 13823.360352 209.132202 3255.379883 211.148254 11689.120117 213.163757 42722.070312 215.179276 12077.110352 221.132904 8577.240234 223.148666 10522.139648 225.163315 7323.149902 227.179413 33061.710938 233.038895 3002.629883 239.143707 5738.390137 239.179779 18071.689453 241.194992 17313.539062 249.165482 7016.660156 251.178406 3162.820068 253.194962 6806.430176 254.203323 8831.620117 255.21106 10377.900391 256.263733 3444.590088 263.179108 3644.189941 267.137177 6346.879883 267.210602 5337.580078 269.154083 5033.529785 281.153839 9933.179688 283.169312 3868.090088 299.164185 5303.859863 309.258209 15183.799805 321.257843 3570.629883 327.196777 3654.879883 331.190796 11640.669922 331.240936 19371.140625 333.20636 8053.930176 345.205627 6258.080078 347.2211 4784.209961 349.253693 7331.709961 359.231415 4007.409912 366.435211 3197.649902 377.246552 29016.300781 391.263672 25974.650391 393.388031 3293.959961 399.253754 3735.459961 409.273376 37756.800781 427.282104 3155.879883 441.299896 461891.9375 443.40625 3136.439941 459.310913 11323.240234 580.377319 3469.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016273802 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)36-30(28-37)32(39)35-27-24-23-25-29(34)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30+/m0/s1 INCHIAUX=YSTIVFNZQVPURF-XZWHSSHBSA-N PUBMED=AP_215.mzML:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273802 SCANS=1528 62.788132 1784.579956 67.561981 2134.290039 82.524513 1885.290039 84.068443 1783.189941 98.060333 5771.640137 113.071404 16913.640625 117.521896 1933.050049 121.09787 1860.0 155.117828 20862.820312 194.583115 2078.530029 198.123749 129989.039062 199.107941 5937.049805 227.13913 8632.179688 244.16539 13405.44043 352.35614 21915.189453 538.457947 13949.370117 565.289185 2195.75 584.499817 8996.959961 588.892822 2354.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016273804 PEPMASS=556.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-NSOVKSMOSA-N PUBMED=AP_215.mzML:scan:3317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273804 SCANS=1529 51.45023 1509.920044 53.925999 1519.22998 59.589729 1682.540039 64.18251 1614.199951 66.750076 1506.209961 74.027939 1824.640015 77.938759 2022.819946 109.533958 1781.98999 113.071327 1808.609985 120.275848 1776.339966 121.372017 1861.400024 134.815811 1811.359985 144.080963 3192.199951 155.117798 3609.320068 157.495041 1940.47998 198.123856 20759.580078 287.566711 2197.590088 297.939301 1759.579956 324.325531 4617.439941 334.280457 1911.98999 389.903992 2049.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016273806 PEPMASS=556.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=KKMRUGMZQROGKY-NSOVKSMOSA-N PUBMED=AP_215.mzML:scan:3317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273806 SCANS=1530 51.45023 1509.920044 53.925999 1519.22998 59.589729 1682.540039 64.18251 1614.199951 66.750076 1506.209961 74.027939 1824.640015 77.938759 2022.819946 109.533958 1781.98999 113.071327 1808.609985 120.275848 1776.339966 121.372017 1861.400024 134.815811 1811.359985 144.080963 3192.199951 155.117798 3609.320068 157.495041 1940.47998 198.123856 20759.580078 287.566711 2197.590088 297.939301 1759.579956 324.325531 4617.439941 334.280457 1911.98999 389.903992 2049.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016273808 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12+,14-/m1/s1 INCHIAUX=HLKUDVPMCGKFHO-VFJKSUPXSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273808 SCANS=1531 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273810 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12+,14-/m1/s1 INCHIAUX=HLKUDVPMCGKFHO-VFJKSUPXSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273810 SCANS=1532 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273812 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273812 SCANS=1533 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016273814 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273814 SCANS=1534 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273816 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273816 SCANS=1535 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273818 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-14(10-8-9-12-19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=SIPMWGLAYMTEHZ-YCPHGPKFSA-N PUBMED=AP_215.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273818 SCANS=1536 52.22205 1352.25 55.145679 1223.079956 57.070961 1257.540039 72.081741 4359.120117 77.919403 1534.439941 78.162102 1381.550049 85.065643 3143.77002 87.84938 1755.77002 92.553093 2261.320068 98.061073 1626.72998 102.055603 3141.22998 113.071411 14495.94043 122.95768 1497.410034 127.086472 3381.5 130.086624 4200.169922 141.874664 1407.119995 142.122879 9740.080078 145.06131 3169.919922 153.537933 1431.420044 155.11792 30678.720703 155.129776 2178.139893 156.138748 5042.100098 173.092804 5734.569824 182.157852 1444.5 198.123734 99811.382812 199.107407 1922.089966 227.138824 19156.220703 244.165253 24027.150391 244.187683 1821.25 302.522339 1731.109985 328.223053 30200.699219 356.232544 1784.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016273821 PEPMASS=343.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-proline_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H30N2O5/c1-3-4-5-6-7-10-14(21)19-11-8-9-13(19)16(22)18-15(12(2)20)17(23)24/h12-13,15,20H,3-11H2,1-2H3,(H,18,22)(H,23,24)/t12-,13+,15+/m1/s1 INCHIAUX=DUBAYGOKLFRVCB-IPYPFGDCSA-N PUBMED=AP_215.mzML:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273821 SCANS=1537 66.133072 1349.839966 84.081337 2265.350098 102.055031 2771.899902 130.08667 4536.279785 144.080811 3043.550049 145.084427 1922.810059 199.143707 9859.200195 315.5802 1477.530029 322.439606 1577.76001 343.150696 1838.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016273823 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_215.mzML:scan:2874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273823 SCANS=1538 51.558121 1292.790039 62.821178 1212.920044 78.260849 1305.719971 89.060257 5133.560059 98.98481 4098.859863 116.049789 3624.820068 128.049561 2511.330078 128.284729 1607.650024 133.086197 5213.680176 144.044418 80572.8125 144.081177 2142.27002 146.059952 7313.180176 162.054977 4371.439941 171.055359 3632.419922 174.055573 4593.109863 187.049957 18928.890625 199.05014 165733.4375 217.060226 4210.109863 240.23201 7001.47998 241.235428 22550.089844 255.112091 20868.210938 272.139282 3993.98999 298.118408 45980.328125 298.152863 2578.290039 327.19986 2935.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016273825 PEPMASS=328.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_glycine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)19-10-16(22)20-14(17(23)24)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1 INCHIAUX=NIUBWVDOFOKKNN-AWEZNQCLSA-N PUBMED=AP_215.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273825 SCANS=1539 60.236969 1307.52002 69.28479 1408.77002 84.081177 2072.719971 95.060623 1822.579956 100.391373 1540.030029 126.542648 1448.319946 130.065216 4925.069824 144.080261 2392.340088 144.570099 1656.530029 146.060043 1564.949951 157.076065 29971.289062 160.076019 7278.120117 170.060074 2426.639893 185.070999 35206.800781 187.085358 3590.199951 190.183792 1568.589966 206.085175 1515.699951 211.085526 1740.130005 213.06572 16338.519531 220.099335 2178.600098 221.106262 2662.689941 222.079208 3183.340088 223.086456 2714.0 224.094391 3976.75 225.102264 26629.939453 228.282516 1820.150024 236.093994 6962.490234 237.102661 41886.871094 237.12561 1381.160034 238.107346 5539.959961 239.082565 1979.349976 239.1129 6370.189941 246.712036 1665.949951 248.0979 2678.030029 248.118011 62712.410156 249.102448 26597.009766 249.126297 3348.449951 250.097183 2560.649902 253.119019 2972.949951 254.128738 35456.328125 264.113251 3727.189941 265.121552 17219.119141 266.128906 88347.226562 280.14328 3095.689941 281.147034 2332.909912 282.150848 21596.490234 284.139404 2250.600098 292.106079 4458.919922 310.118256 155455.59375 311.103699 3275.280029 328.128204 64127.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016273827 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=JOWHBSKHXAFPEI-OSAQELSMSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273827 SCANS=1540 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273829 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=JOWHBSKHXAFPEI-OSAQELSMSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273829 SCANS=1541 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273831 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12-,14-/m0/s1 INCHIAUX=LDJNPRVZSFUVRG-XVXXKJFYSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273831 SCANS=1542 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273833 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12-,14-/m0/s1 INCHIAUX=LDJNPRVZSFUVRG-XVXXKJFYSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273833 SCANS=1543 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273835 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)36-30(28-37)32(39)35-27-24-23-25-29(34)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=YSTIVFNZQVPURF-KYJUHHDHSA-N PUBMED=AP_215.mzML:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273835 SCANS=1544 62.788132 1784.579956 67.561981 2134.290039 82.524513 1885.290039 84.068443 1783.189941 98.060333 5771.640137 113.071404 16913.640625 117.521896 1933.050049 121.09787 1860.0 155.117828 20862.820312 194.583115 2078.530029 198.123749 129989.039062 199.107941 5937.049805 227.13913 8632.179688 244.16539 13405.44043 352.35614 21915.189453 538.457947 13949.370117 565.289185 2195.75 584.499817 8996.959961 588.892822 2354.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016273837 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=HLKUDVPMCGKFHO-XVXXKJFYSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273837 SCANS=1545 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273839 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=HLKUDVPMCGKFHO-XVXXKJFYSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273839 SCANS=1546 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273841 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273841 SCANS=1547 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273843 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273843 SCANS=1548 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273846 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273846 SCANS=1549 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273848 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273848 SCANS=1550 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273850 PEPMASS=517.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-serine_L-phenylalanine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(34)31-27(24-33)29(35)32-26(30(36)37)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26-27,33H,2-8,11-15,19,22-24H2,1H3,(H,31,34)(H,32,35)(H,36,37)/b10-9-/t26-,27+/m0/s1 INCHIAUX=OIAKEYUXXLFNJC-GCTAQDMASA-N PUBMED=AP_215.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273850 SCANS=1551 67.999931 1583.25 69.682716 2279.169922 70.698288 1738.930054 71.086502 1991.75 74.024513 3134.27002 78.960907 1700.310059 84.081833 1965.079956 99.831886 1776.469971 102.055397 20898.140625 106.042 2000.119995 113.07122 27293.019531 130.086212 17679.080078 140.687912 2177.280029 153.102676 6389.029785 155.117783 115748.039062 156.102386 3553.899902 156.138306 31637.890625 175.984009 2051.560059 201.160172 4473.080078 227.139465 5399.680176 231.086929 1909.880005 237.170456 10831.169922 238.155365 2405.639893 255.181183 10834.889648 256.164948 3882.669922 259.267242 1738.420044 279.223999 1806.310059 281.161102 14163.75 284.197937 3015.330078 299.234406 2183.040039 326.359314 2215.189941 327.202271 98857.460938 335.246307 3573.110107 373.244598 32954.488281 419.285583 14340.719727 425.276031 14035.049805 471.319397 8587.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273852 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273852 SCANS=1552 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273854 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273854 SCANS=1553 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273856 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_215.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273856 SCANS=1554 53.12994 1134.170044 62.40205 1132.550049 76.098877 1487.689941 86.09713 24009.570312 91.054893 10385.669922 94.772911 1386.530029 95.049911 3162.659912 114.808487 1281.869995 119.049347 24205.460938 123.044289 35876.5 132.102127 23204.849609 136.075729 127519.726562 144.014267 6338.810059 144.081116 1529.569946 144.998077 3479.98999 147.044037 15797.19043 165.054672 115473.898438 180.065689 1573.939941 182.081238 111676.921875 214.091553 2061.76001 240.233353 3067.969971 268.264221 3076.899902 277.638641 1682.670044 290.384308 1581.280029 334.535217 1543.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016273858 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_215.mzML:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273858 SCANS=1555 53.869678 1510.280029 55.20789 1454.319946 56.00378 1671.51001 58.488449 1373.670044 63.984211 1284.660034 71.086372 3405.679932 72.081528 7045.189941 83.568611 1401.680054 89.06031 4637.859863 91.116348 1602.560059 94.54261 1507.22998 98.0606 3771.389893 98.969704 1848.329956 99.081032 3330.429932 101.072098 1838.150024 102.055634 8804.69043 113.071297 21760.509766 116.070389 1987.109985 116.769882 1454.040039 127.086792 6324.459961 130.086426 6946.839844 133.085587 2773.280029 145.06102 7809.700195 154.134781 1482.310059 155.117889 82053.5625 168.234512 1717.069946 170.153778 15901.110352 172.144409 6144.649902 173.091919 10558.240234 185.092148 2865.129883 189.102646 1915.619995 198.123749 152819.078125 227.139008 39255.550781 231.942078 1624.530029 244.165436 52000.089844 252.207016 2841.459961 264.043793 1646.839966 270.218201 1774.689941 342.238556 55031.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016273860 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_215.mzML:scan:2083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273860 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273860 SCANS=1556 55.651169 1692.140015 55.772839 1167.969971 57.481739 1397.22998 71.086342 9770.540039 72.081596 14811.330078 74.024338 2948.820068 81.473 1496.97998 84.081352 2025.280029 89.060333 1818.75 89.521751 1526.459961 95.060677 1561.0 98.060593 4743.120117 99.080902 5777.700195 101.071388 1808.400024 101.926201 1813.369995 102.055481 13514.419922 105.661324 1633.099976 113.071404 24459.990234 116.070343 2775.959961 127.086777 11393.110352 130.086227 11728.389648 130.858536 1784.619995 133.086334 3609.370117 138.091827 2654.919922 145.060776 11207.040039 155.117935 101660.546875 156.102692 2783.570068 170.153961 22630.080078 172.144455 7191.279785 173.092407 16982.279297 185.09201 4271.089844 186.917877 1701.560059 198.123734 208135.65625 227.138947 64503.589844 227.161453 2223.070068 237.442642 1904.890015 244.165497 89362.117188 252.20665 2140.580078 270.217834 2939.76001 285.308441 1852.880005 290.205627 2034.400024 316.421265 1705.540039 342.238739 84117.226562 370.279144 2211.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016273862 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_215.mzML:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273862 SCANS=1557 55.303841 1331.390015 68.853653 1738.0 71.086288 25533.910156 74.024353 3670.550049 84.081337 4692.97998 89.060081 2111.080078 98.060623 15482.730469 99.080887 13315.389648 100.112534 3515.679932 101.071579 2116.590088 102.055458 29224.710938 107.816917 1447.089966 113.07132 44595.878906 114.05497 1803.810059 116.071083 3271.219971 127.086578 4754.259766 130.086395 26644.589844 133.085907 4243.950195 144.102478 3930.350098 145.061844 1783.140015 155.105057 3567.439941 155.117859 75408.882812 156.10199 4073.51001 156.138397 112222.351562 184.885925 1614.530029 198.123749 495204.96875 199.107452 16742.710938 224.670074 1926.050049 227.138687 19487.419922 244.165451 76246.523438 253.190918 6015.310059 273.180115 9180.80957 290.207794 29860.029297 296.196899 78275.101562 299.235413 1953.430054 342.238495 75512.953125 388.142609 4962.930176 388.279816 2824.280029 391.50293 1959.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016273865 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-27-24-23-25-29(34)32(39)36-30(28-37)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=LPVJTIPEQKSQOF-KYJUHHDHSA-N PUBMED=AP_215.mzML:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273865 SCANS=1558 62.788132 1784.579956 67.561981 2134.290039 82.524513 1885.290039 84.068443 1783.189941 98.060333 5771.640137 113.071404 16913.640625 117.521896 1933.050049 121.09787 1860.0 155.117828 20862.820312 194.583115 2078.530029 198.123749 129989.039062 199.107941 5937.049805 227.13913 8632.179688 244.16539 13405.44043 352.35614 21915.189453 538.457947 13949.370117 565.289185 2195.75 584.499817 8996.959961 588.892822 2354.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016273867 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-12(8-9-13(18)21)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=FVNLMMUHFKHSME-XVXXKJFYSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273867 SCANS=1559 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273869 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-12(8-9-13(18)21)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=FVNLMMUHFKHSME-XVXXKJFYSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273869 SCANS=1560 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273871 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_215.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273871 SCANS=1561 58.270828 1530.079956 59.23011 1467.790039 65.039551 3016.610107 72.081322 2083.419922 73.70932 1556.459961 77.039467 2487.610107 83.611931 1526.390015 84.081528 10539.040039 86.097153 11618.030273 90.352348 1680.76001 91.054817 59242.28125 92.553528 1804.859985 95.049713 25284.359375 103.054703 3250.469971 104.376762 1609.119995 107.049759 5195.600098 109.065529 2527.820068 118.065376 2511.439941 119.049431 131496.328125 121.065323 6158.209961 123.044273 202760.921875 130.086166 2469.649902 132.102081 1840.819946 136.07576 638378.0 137.059235 2829.070068 147.044067 94467.0625 147.112946 3736.590088 149.023041 2611.98999 158.026489 2598.22998 160.075424 2800.129883 162.091827 2337.610107 165.054688 577313.125 172.075592 5071.560059 176.037155 2654.25 182.081223 577544.375 188.037003 2691.070068 189.102661 2162.159912 200.070648 5123.060059 204.031586 4373.600098 217.096375 3305.419922 232.027557 2671.439941 289.120728 7038.240234 299.103821 4161.290039 317.116302 21519.830078 346.175323 8212.290039 363.202972 9685.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016273873 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_215.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273873 SCANS=1562 56.050331 1195.219971 59.20731 1294.540039 69.070747 16370.080078 72.081596 1305.959961 75.992477 1558.150024 84.04509 6492.580078 86.097092 388362.03125 94.691399 1373.219971 104.663681 1421.069946 112.039886 3319.820068 132.102051 400141.78125 140.034058 12847.919922 158.044662 28099.419922 171.040817 1394.579956 179.45871 1418.089966 218.092041 2314.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016273875 PEPMASS=598.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-tyrosine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H51N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(40)37-29(25-26-20-22-27(39)23-21-26)31(41)38-33(35)36-24-17-18-28(34)32(42)43/h6-7,9-10,12-13,20-23,28-29,39H,2-5,8,11,14-19,24-25,34H2,1H3,(H,37,40)(H,42,43)(H3,35,36,38,41)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=IJZNWVYEDBVVQQ-KIJFEONQSA-N PUBMED=AP_215.mzML:scan:3061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273875 SCANS=1563 62.788059 1907.630005 63.425152 1851.900024 67.055054 3604.060059 68.285683 2049.449951 79.054901 3682.719971 81.070503 7723.640137 86.096893 3862.959961 91.054733 4619.799805 93.070351 8490.400391 95.049652 5189.890137 95.086113 9528.669922 105.07019 10553.299805 107.086037 14748.669922 109.101387 8030.75 119.085693 10675.879883 121.065018 3384.52002 121.101242 7949.390137 123.044609 3293.060059 127.0755 4877.120117 129.102356 2586.469971 131.085922 11692.139648 133.1017 10491.519531 135.116745 5584.680176 141.054764 25267.660156 143.085709 8111.879883 144.044464 23510.550781 144.080902 16600.929688 145.049805 5551.089844 145.101227 21915.240234 146.104355 2514.899902 147.116959 20472.029297 149.132538 3367.639893 155.070404 6524.899902 155.085083 2215.600098 157.101074 10715.730469 159.116974 26389.009766 159.759949 2431.909912 161.107513 3650.98999 161.132584 14527.830078 162.054535 3016.399902 169.102051 3614.52002 171.116959 9956.459961 173.131927 9919.419922 175.112503 3161.909912 175.14801 7002.75 183.116806 3696.97998 185.132843 7824.430176 187.097 12497.879883 187.148743 3878.879883 188.034271 68002.40625 189.164352 3363.439941 197.132751 7951.359863 199.148239 19601.570312 201.164124 7590.77002 209.133148 3493.310059 211.147903 7222.450195 213.164368 24416.740234 215.179504 8495.320312 216.065598 22173.699219 221.132614 6133.72998 222.637589 2278.120117 223.148712 6419.009766 225.163681 3813.969971 227.179596 14645.009766 239.143845 2848.060059 239.178848 10460.94043 241.194809 7803.799805 251.608887 2516.98999 253.196548 3108.590088 254.202576 4671.02002 255.208374 3590.75 267.13736 3623.040039 267.210724 3596.820068 269.153595 3049.550049 281.152039 3959.22998 309.257782 12349.769531 318.180695 7671.620117 321.260681 2399.459961 331.189667 5115.080078 331.242065 8707.299805 333.204407 4009.209961 335.205902 2765.77002 341.284302 7560.069824 347.223206 3082.860107 349.251984 5940.009766 359.227478 2675.02002 377.24765 5376.410156 391.262054 10611.419922 391.332977 6504.100098 409.2742 19079.679688 427.284363 2637.659912 441.300018 222115.875 455.318726 2792.540039 456.319366 26108.150391 459.307587 12740.469727 501.19397 2510.570068 506.434631 2405.5 580.40802 6584.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016273877 PEPMASS=582.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-phenylalanine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C33H51N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(39)37-29(26-27-21-17-16-18-22-27)31(40)38-28(32(41)42)23-20-25-36-33(34)35/h6-7,9-10,12-13,16-18,21-22,28-29H,2-5,8,11,14-15,19-20,23-26H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H4,34,35,36)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=JLKBPICOIAAIAD-KIJFEONQSA-N PUBMED=AP_215.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273877 SCANS=1564 55.055191 4727.930176 59.22739 3089.340088 67.055077 21030.529297 69.070518 6355.939941 79.05497 27777.630859 81.070648 40686.871094 83.08622 9064.429688 83.433067 3507.01001 91.054733 30561.210938 91.647774 3827.879883 92.546921 8157.839844 93.070503 61293.570312 94.913483 3771.25 95.04969 46818.199219 95.086067 55339.871094 97.065453 7372.970215 105.070358 84500.210938 105.076813 6060.200195 107.05024 6205.910156 107.085953 100520.257812 109.065376 8486.839844 109.101486 42378.128906 113.060387 8731.639648 115.054848 4262.930176 117.055298 3988.959961 117.070229 26696.669922 119.085831 89394.09375 121.065109 18220.599609 121.101357 45533.199219 123.044319 24332.570312 123.080681 9658.530273 123.117119 20622.529297 125.060516 6363.27002 128.062424 4239.390137 129.055069 8853.259766 129.07048 11306.860352 131.034424 5686.669922 131.085709 73543.460938 133.065109 3801.600098 133.101273 85067.703125 135.081192 11296.490234 135.11705 45426.300781 137.095963 5428.509766 141.043671 9128.209961 141.054657 179722.03125 141.091568 17403.669922 142.07785 6101.319824 143.070175 6217.779785 143.073975 6004.740234 143.085632 56210.429688 144.081589 7430.77002 145.049744 18600.480469 145.101273 157267.578125 147.080261 5391.430176 147.116989 123317.101562 149.060196 7327.52002 149.096909 7626.22998 149.132935 23639.009766 153.091537 10808.709961 155.071228 5588.620117 155.086136 19006.650391 156.093353 8842.169922 157.101212 83433.601562 157.113235 5775.399902 159.066391 4490.27002 159.080688 6482.47998 159.116867 166556.625 161.082001 6229.72998 161.095825 6409.080078 161.13237 79016.648438 161.145004 5681.930176 163.075378 8319.160156 163.148651 8349.519531 165.091446 4133.540039 167.071472 5763.75 167.106583 8995.94043 169.086273 35843.410156 169.101639 32494.839844 170.109879 5033.930176 171.080505 6080.390137 171.102646 8660.900391 171.116669 78874.742188 173.08136 47065.488281 173.095428 7525.910156 173.132645 71990.679688 175.148239 35458.03125 181.101624 15740.429688 183.11702 36275.339844 185.096985 6223.810059 185.132126 47565.050781 187.096756 16820.449219 187.111572 5215.680176 187.148361 37191.769531 189.164322 14788.299805 193.101669 9287.759766 195.116104 20051.380859 196.125259 6250.009766 197.099365 3376.840088 197.132477 60100.738281 199.148285 113020.21875 201.128052 5412.470215 201.163834 50696.03125 203.106476 4250.810059 206.108612 6375.299805 207.118607 7033.930176 207.138748 4671.549805 208.125778 6093.279785 209.132996 18201.269531 211.113007 4383.660156 211.148224 48074.101562 213.130997 7445.140137 213.163757 168500.125 215.107635 5114.959961 215.12735 71116.382812 215.179138 48884.710938 221.132584 52618.070312 222.140945 5605.830078 223.14801 73589.859375 225.164124 35376.878906 227.10759 6848.149902 227.145142 5579.560059 227.179337 117719.8125 227.200897 6841.740234 229.122559 6562.75 229.195465 5381.890137 233.153336 5568.939941 235.148483 10878.429688 237.163788 33356.769531 239.108353 3956.409912 239.143005 20675.269531 239.179504 66509.351562 241.122955 8522.860352 241.160233 15086.910156 241.195023 61795.96875 245.154572 4621.350098 247.147461 5086.629883 249.127151 5811.529785 249.165466 23659.980469 251.142776 8427.200195 251.18042 23912.900391 253.159271 4774.609863 253.167725 6334.390137 253.194962 69130.453125 254.203461 19593.609375 255.157822 5410.470215 255.210587 41414.289062 263.179108 8853.120117 265.194855 9355.280273 267.136292 22503.310547 267.211182 27041.490234 269.154114 15962.330078 275.179749 8780.05957 279.211151 15554.169922 281.151978 7560.410156 281.226013 4897.310059 283.169739 12988.070312 285.186218 4910.22998 289.195282 8127.450195 295.168518 51578.25 295.196655 6350.200195 297.184082 21480.230469 307.189972 6032.580078 307.241791 17562.150391 309.257629 60763.359375 311.201172 13671.919922 313.180206 9366.370117 315.197632 6244.129883 321.220428 6973.930176 321.25647 31249.960938 323.202942 6410.330078 329.210754 4810.120117 331.202087 7785.160156 331.241852 156579.765625 335.198212 8091.200195 341.222015 6923.470215 347.223236 5469.330078 349.252411 57463.308594 359.234314 33784.910156 361.236908 31242.960938 367.225037 5026.060059 373.237396 9556.709961 375.25177 23249.169922 377.247284 161171.453125 387.252808 5892.419922 395.257385 11923.80957 405.2789 199940.59375 423.289459 204304.328125 427.283081 8781.75 441.2995 15979.490234 443.305054 8804.030273 469.331421 1588545.25 485.956879 4433.819824 487.34256 45641.578125 496.375977 7075.0 529.351196 17982.939453 582.407471 11599.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016273879 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-16(23)21-17(24)13-14(20)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,24)/t14-,15-/m0/s1 INCHIAUX=XDPPVAFSHHHSGV-GJZGRUSLSA-N PUBMED=AP_215.mzML:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273879 SCANS=1565 58.474369 1319.050049 60.69136 1286.939941 65.511299 1266.599976 80.855209 1485.400024 87.313797 1705.099976 98.060959 3118.469971 102.055634 4853.169922 103.728409 1427.280029 113.071259 12151.860352 127.087387 1699.420044 130.086746 3524.52002 144.834122 1442.189941 145.060959 2392.159912 155.118057 34226.96875 166.122681 10965.169922 172.144287 2416.939941 173.092743 3553.409912 182.150543 1665.790039 193.976334 1747.890015 198.12381 53550.558594 210.560898 1638.849976 227.138916 20636.380859 244.165192 10078.219727 287.632355 1574.880005 292.165283 1899.52002 329.673645 1785.920044 338.207214 21938.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016273882 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)21-16(12(2)3)17(24)20-13(18(25)26)10-11-14(19)22/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=CIFQROCIKWRHMZ-BBRMVZONSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273882 SCANS=1566 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016273884 PEPMASS=517.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C30H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(34)31-26(23-25-20-17-16-18-21-25)29(35)32-27(24-33)30(36)37/h9-10,16-18,20-21,26-27,33H,2-8,11-15,19,22-24H2,1H3,(H,31,34)(H,32,35)(H,36,37)/b10-9-/t26-,27-/m0/s1 INCHIAUX=VAFLYTWMHDOPMX-KHRVDXMQSA-N PUBMED=AP_215.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273884 SCANS=1567 67.999931 1583.25 69.682716 2279.169922 70.698288 1738.930054 71.086502 1991.75 74.024513 3134.27002 78.960907 1700.310059 84.081833 1965.079956 99.831886 1776.469971 102.055397 20898.140625 106.042 2000.119995 113.07122 27293.019531 130.086212 17679.080078 140.687912 2177.280029 153.102676 6389.029785 155.117783 115748.039062 156.102386 3553.899902 156.138306 31637.890625 175.984009 2051.560059 201.160172 4473.080078 227.139465 5399.680176 231.086929 1909.880005 237.170456 10831.169922 238.155365 2405.639893 255.181183 10834.889648 256.164948 3882.669922 259.267242 1738.420044 279.223999 1806.310059 281.161102 14163.75 284.197937 3015.330078 299.234406 2183.040039 326.359314 2215.189941 327.202271 98857.460938 335.246307 3573.110107 373.244598 32954.488281 419.285583 14340.719727 425.276031 14035.049805 471.319397 8587.25 END IONS BEGIN IONS TITLE=CCMSLIB00016273886 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_215.mzML:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273886 SCANS=1568 51.731071 1734.209961 52.289398 1261.459961 53.63501 1311.22998 55.055069 3599.73999 59.60363 1198.439941 59.85397 1234.339966 60.15345 1173.469971 62.203941 1276.02002 64.677406 1425.069946 64.681 1436.709961 82.407043 1428.77002 91.054962 8425.990234 93.070549 25900.890625 93.076118 1086.890015 93.13031 1374.22998 95.049789 4070.280029 99.158791 1769.0 100.076279 11315.120117 103.054718 16268.25 112.737007 1477.660034 120.476997 1535.380005 121.065033 333092.6875 138.091309 9774.25 149.096115 14913.669922 164.070572 21988.570312 165.055328 1609.530029 182.082077 2147.810059 192.100464 1548.849976 193.086014 44145.519531 208.06073 2722.179932 210.112411 36354.460938 220.133087 33935.96875 236.091812 6468.580078 248.164581 19246.230469 264.123383 10773.19043 292.154144 280765.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016273888 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-29(25-23-24-27-34)32(39)36-30(28-37)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=ZIBKDAKKIHOUQY-KYJUHHDHSA-N PUBMED=AP_215.mzML:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273888 SCANS=1569 62.788132 1784.579956 67.561981 2134.290039 82.524513 1885.290039 84.068443 1783.189941 98.060333 5771.640137 113.071404 16913.640625 117.521896 1933.050049 121.09787 1860.0 155.117828 20862.820312 194.583115 2078.530029 198.123749 129989.039062 199.107941 5937.049805 227.13913 8632.179688 244.16539 13405.44043 352.35614 21915.189453 538.457947 13949.370117 565.289185 2195.75 584.499817 8996.959961 588.892822 2354.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016273890 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_215.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273890 SCANS=1570 68.050468 1100.719971 70.065964 46936.878906 72.207642 1088.930054 86.06086 3129.629883 90.055962 2751.48999 96.04557 1523.859985 98.097023 8413.209961 112.112083 1329.530029 113.071358 40287.878906 113.079193 2279.080078 114.055313 26859.570312 114.062767 2000.060059 115.087227 1903.22998 118.087639 1189.52002 138.002853 1214.140015 139.049973 9023.169922 141.066223 5167.089844 142.086349 137603.75 151.557571 1177.050049 183.489288 1442.22998 185.055939 1473.660034 185.091873 8626.519531 187.108688 4774.910156 213.08728 3151.790039 219.250443 1348.060059 231.0979 13254.160156 240.929214 1243.719971 248.067505 2960.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016273892 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273892 SCANS=1571 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016273894 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273894 SCANS=1572 50.465561 1193.050049 53.384682 1119.349976 56.16478 1336.72998 56.528641 1227.339966 71.086433 6979.620117 90.977287 1845.97998 91.112297 1364.780029 91.52491 1361.52002 93.07058 3828.25 121.06498 58530.25 138.0914 6105.910156 149.096283 3149.530029 182.421875 1660.77002 188.033295 3092.060059 193.085876 15509.860352 210.112091 17467.410156 216.781799 1545.670044 236.164825 3167.219971 247.921722 1615.560059 264.19635 8044.459961 276.938019 1626.910034 280.153656 7759.930176 308.185547 70395.273438 312.326202 6739.709961 313.79657 1476.180054 353.230988 8931.55957 353.359833 5475.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016273897 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2833 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273897 SCANS=1573 55.447498 1577.189941 58.027458 1323.199951 62.041409 1261.459961 80.948463 3968.5 81.270508 1530.060059 82.329987 1391.839966 87.440208 1411.290039 90.977173 3426.310059 93.070419 3153.870117 103.055443 1344.310059 109.440582 1680.709961 109.588181 1316.47998 121.06498 47126.148438 138.091324 4741.970215 149.097015 2266.290039 182.081985 1663.75 188.034241 3958.0 193.086121 17129.539062 193.641968 1505.219971 201.234268 1495.040039 210.112076 13972.900391 236.164124 2422.0 264.194244 8375.129883 266.079681 1989.530029 280.154907 5312.0 308.185394 65557.796875 312.323151 2440.350098 353.145569 1691.949951 353.212067 17981.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016273899 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-13(9-10(2)3)16(23)19-12(17(24)25)7-8-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CMJGSVJDCQCDDV-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273899 SCANS=1574 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273901 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-13(9-10(2)3)16(23)19-12(17(24)25)7-8-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CMJGSVJDCQCDDV-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273901 SCANS=1575 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273903 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)41-36(4)39(44)42-37(40(45)46)34-35(2)3/h35-37H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=NSBDDNYAKOVOGR-BCRBLDSWSA-N PUBMED=AP_215.mzML:scan:3529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273903 SCANS=1576 55.054989 2437.949951 69.070824 2870.969971 71.086014 5730.890137 72.045128 9079.759766 81.070427 2834.830078 86.096687 2398.889893 88.112663 16560.480469 89.116028 6458.720215 92.546822 4917.47998 95.085793 2737.0 99.083878 2192.840088 105.572777 2934.580078 111.126167 2074.209961 114.091454 2404.719971 128.107254 3008.040039 139.751205 2333.26001 142.123108 3367.139893 149.024582 2030.349976 308.294525 58516.171875 350.341095 10861.05957 351.344788 24840.179688 352.346924 26712.490234 353.352051 15428.589844 478.08313 2541.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016273905 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-14(21)8-7-12(18)16(23)19-13(17(24)25)9-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZHTRCXMJBKPHQA-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273905 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273905 SCANS=1577 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273908 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-14(21)8-7-12(18)16(23)19-13(17(24)25)9-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZHTRCXMJBKPHQA-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273908 SCANS=1578 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273909 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_215.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273909 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273909 SCANS=1579 50.941601 1155.900024 50.9561 1204.040039 69.453072 1392.089966 70.006767 1364.98999 71.086304 11852.759766 73.025047 1437.349976 74.006897 1479.829956 74.024384 2759.620117 90.717041 1725.339966 92.546982 2991.469971 99.081078 2972.120117 102.895737 1482.699951 112.351593 1644.219971 120.011337 6681.299805 120.995644 9506.219727 122.027252 7868.069824 124.112534 2443.040039 151.98381 15904.330078 153.998367 3146.959961 156.138046 3458.659912 168.102356 4173.759766 172.080154 3139.909912 177.998779 1748.719971 184.094788 2450.580078 186.11232 2217.340088 195.02623 3787.810059 209.082779 3736.340088 210.074493 2407.429932 211.085419 1989.890015 212.090134 2909.100098 218.084534 89030.523438 220.099869 7515.359863 223.098526 9530.599609 224.087814 1894.199951 224.106339 16852.849609 225.090179 3376.850098 226.092255 8988.730469 236.09314 3769.629883 237.099548 6941.47998 238.105896 11173.459961 240.086517 1548.369995 241.03093 28380.130859 247.084625 1855.459961 248.090393 2585.719971 254.100037 3362.149902 262.504974 2101.370117 264.108063 3183.949951 265.090912 2391.290039 265.117218 6751.890137 266.100189 5515.040039 282.11908 3436.629883 283.126862 4424.799805 293.111053 4664.549805 303.095184 3069.800049 311.084442 5324.430176 311.122009 7597.209961 321.106415 13230.080078 339.116669 335617.375 339.176208 34103.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016273910 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_215.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273910 SCANS=1580 52.08926 1242.25 59.750191 1266.079956 67.710617 1445.969971 70.202637 1375.48999 71.049988 1489.050049 84.081497 1639.349976 86.097153 1951.48999 88.401039 1432.25 91.054771 10374.929688 95.049881 5685.629883 96.952858 1566.589966 98.061081 1756.630005 99.044724 9617.580078 112.112572 3014.5 115.613197 1377.150024 119.049431 30959.050781 120.995918 5276.790039 123.044281 46333.671875 124.076523 2178.110107 136.075775 151046.875 140.034714 2486.050049 144.614227 1431.119995 147.044098 21449.460938 151.983795 3660.159912 154.033112 1931.23999 158.04512 2566.030029 161.841797 1648.339966 165.034302 2629.399902 165.054672 126506.09375 182.081131 127767.90625 200.038696 5674.97998 202.054337 1445.51001 205.667175 1535.939941 218.049225 10265.349609 241.032959 4155.970215 317.074005 1702.839966 321.058411 2398.110107 339.24173 1963.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016273912 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273912 SCANS=1581 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016273914 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_215.mzML:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273914 SCANS=1582 51.731071 1734.209961 52.289398 1261.459961 53.63501 1311.22998 55.055069 3599.73999 59.60363 1198.439941 59.85397 1234.339966 60.15345 1173.469971 62.203941 1276.02002 64.677406 1425.069946 64.681 1436.709961 82.407043 1428.77002 91.054962 8425.990234 93.070549 25900.890625 93.076118 1086.890015 93.13031 1374.22998 95.049789 4070.280029 99.158791 1769.0 100.076279 11315.120117 103.054718 16268.25 112.737007 1477.660034 120.476997 1535.380005 121.065033 333092.6875 138.091309 9774.25 149.096115 14913.669922 164.070572 21988.570312 165.055328 1609.530029 182.082077 2147.810059 192.100464 1548.849976 193.086014 44145.519531 208.06073 2722.179932 210.112411 36354.460938 220.133087 33935.96875 236.091812 6468.580078 248.164581 19246.230469 264.123383 10773.19043 292.154144 280765.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016273916 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12+,15-/m1/s1 INCHIAUX=QMIJNHTWAFXILN-UKAJUAJCSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273916 SCANS=1583 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273919 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12+,15-/m1/s1 INCHIAUX=QMIJNHTWAFXILN-UKAJUAJCSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273919 SCANS=1584 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273921 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)25-18(2)22(29)26-21(28)17-19(24)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,27)(H,30,31)(H,26,28,29)/t18-,19-/m0/s1 INCHIAUX=HJLODYLNANZXGJ-OALUTQOASA-N PUBMED=AP_215.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273921 SCANS=1585 51.165989 1367.630005 75.497292 1600.180054 90.977341 2035.660034 97.04348 1487.310059 102.055412 2735.649902 113.071327 2797.189941 130.086563 2683.75 135.118286 1951.660034 144.080811 8351.030273 155.118362 11666.860352 156.13826 8022.700195 172.144623 2118.300049 184.170166 3811.709961 186.091949 2940.639893 187.095444 2990.98999 198.12384 24862.609375 201.159912 3597.300049 210.186493 2906.139893 244.165878 3012.850098 270.217407 3949.800049 297.881927 1854.969971 298.249176 4834.870117 350.243378 6605.819824 377.909515 1904.839966 396.283508 4231.870117 396.326141 2687.310059 453.676575 1747.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016273923 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273923 SCANS=1586 53.869678 1510.280029 55.20789 1454.319946 56.00378 1671.51001 58.488449 1373.670044 63.984211 1284.660034 71.086372 3405.679932 72.081528 7045.189941 83.568611 1401.680054 89.06031 4637.859863 91.116348 1602.560059 94.54261 1507.22998 98.0606 3771.389893 98.969704 1848.329956 99.081032 3330.429932 101.072098 1838.150024 102.055634 8804.69043 113.071297 21760.509766 116.070389 1987.109985 116.769882 1454.040039 127.086792 6324.459961 130.086426 6946.839844 133.085587 2773.280029 145.06102 7809.700195 154.134781 1482.310059 155.117889 82053.5625 168.234512 1717.069946 170.153778 15901.110352 172.144409 6144.649902 173.091919 10558.240234 185.092148 2865.129883 189.102646 1915.619995 198.123749 152819.078125 227.139008 39255.550781 231.942078 1624.530029 244.165436 52000.089844 252.207016 2841.459961 264.043793 1646.839966 270.218201 1774.689941 342.238556 55031.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016273925 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273925 SCANS=1587 55.651169 1692.140015 55.772839 1167.969971 57.481739 1397.22998 71.086342 9770.540039 72.081596 14811.330078 74.024338 2948.820068 81.473 1496.97998 84.081352 2025.280029 89.060333 1818.75 89.521751 1526.459961 95.060677 1561.0 98.060593 4743.120117 99.080902 5777.700195 101.071388 1808.400024 101.926201 1813.369995 102.055481 13514.419922 105.661324 1633.099976 113.071404 24459.990234 116.070343 2775.959961 127.086777 11393.110352 130.086227 11728.389648 130.858536 1784.619995 133.086334 3609.370117 138.091827 2654.919922 145.060776 11207.040039 155.117935 101660.546875 156.102692 2783.570068 170.153961 22630.080078 172.144455 7191.279785 173.092407 16982.279297 185.09201 4271.089844 186.917877 1701.560059 198.123734 208135.65625 227.138947 64503.589844 227.161453 2223.070068 237.442642 1904.890015 244.165497 89362.117188 252.20665 2140.580078 270.217834 2939.76001 285.308441 1852.880005 290.205627 2034.400024 316.421265 1705.540039 342.238739 84117.226562 370.279144 2211.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016273927 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273927 SCANS=1588 55.303841 1331.390015 68.853653 1738.0 71.086288 25533.910156 74.024353 3670.550049 84.081337 4692.97998 89.060081 2111.080078 98.060623 15482.730469 99.080887 13315.389648 100.112534 3515.679932 101.071579 2116.590088 102.055458 29224.710938 107.816917 1447.089966 113.07132 44595.878906 114.05497 1803.810059 116.071083 3271.219971 127.086578 4754.259766 130.086395 26644.589844 133.085907 4243.950195 144.102478 3930.350098 145.061844 1783.140015 155.105057 3567.439941 155.117859 75408.882812 156.10199 4073.51001 156.138397 112222.351562 184.885925 1614.530029 198.123749 495204.96875 199.107452 16742.710938 224.670074 1926.050049 227.138687 19487.419922 244.165451 76246.523438 253.190918 6015.310059 273.180115 9180.80957 290.207794 29860.029297 296.196899 78275.101562 299.235413 1953.430054 342.238495 75512.953125 388.142609 4962.930176 388.279816 2824.280029 391.50293 1959.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016273929 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_215.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273929 SCANS=1589 56.050331 1195.219971 59.20731 1294.540039 69.070747 16370.080078 72.081596 1305.959961 75.992477 1558.150024 84.04509 6492.580078 86.097092 388362.03125 94.691399 1373.219971 104.663681 1421.069946 112.039886 3319.820068 132.102051 400141.78125 140.034058 12847.919922 158.044662 28099.419922 171.040817 1394.579956 179.45871 1418.089966 218.092041 2314.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016273931 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273931 SCANS=1590 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273933 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273933 SCANS=1591 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273935 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-12-9-8-10-14(19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=ODVOOZUINFLXCU-YCPHGPKFSA-N PUBMED=AP_215.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273935 SCANS=1592 52.22205 1352.25 55.145679 1223.079956 57.070961 1257.540039 72.081741 4359.120117 77.919403 1534.439941 78.162102 1381.550049 85.065643 3143.77002 87.84938 1755.77002 92.553093 2261.320068 98.061073 1626.72998 102.055603 3141.22998 113.071411 14495.94043 122.95768 1497.410034 127.086472 3381.5 130.086624 4200.169922 141.874664 1407.119995 142.122879 9740.080078 145.06131 3169.919922 153.537933 1431.420044 155.11792 30678.720703 155.129776 2178.139893 156.138748 5042.100098 173.092804 5734.569824 182.157852 1444.5 198.123734 99811.382812 199.107407 1922.089966 227.138824 19156.220703 244.165253 24027.150391 244.187683 1821.25 302.522339 1731.109985 328.223053 30200.699219 356.232544 1784.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016273938 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_215.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273938 SCANS=1593 58.270828 1530.079956 59.23011 1467.790039 65.039551 3016.610107 72.081322 2083.419922 73.70932 1556.459961 77.039467 2487.610107 83.611931 1526.390015 84.081528 10539.040039 86.097153 11618.030273 90.352348 1680.76001 91.054817 59242.28125 92.553528 1804.859985 95.049713 25284.359375 103.054703 3250.469971 104.376762 1609.119995 107.049759 5195.600098 109.065529 2527.820068 118.065376 2511.439941 119.049431 131496.328125 121.065323 6158.209961 123.044273 202760.921875 130.086166 2469.649902 132.102081 1840.819946 136.07576 638378.0 137.059235 2829.070068 147.044067 94467.0625 147.112946 3736.590088 149.023041 2611.98999 158.026489 2598.22998 160.075424 2800.129883 162.091827 2337.610107 165.054688 577313.125 172.075592 5071.560059 176.037155 2654.25 182.081223 577544.375 188.037003 2691.070068 189.102661 2162.159912 200.070648 5123.060059 204.031586 4373.600098 217.096375 3305.419922 232.027557 2671.439941 289.120728 7038.240234 299.103821 4161.290039 317.116302 21519.830078 346.175323 8212.290039 363.202972 9685.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016273940 PEPMASS=343.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_glycine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H30N2O5/c1-3-4-5-6-7-8-9-10-11-14(21)18-12-15(22)19-16(13(2)20)17(23)24/h3,13,16,20H,1,4-12H2,2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,16+/m1/s1 INCHIAUX=DTDXLQOHZPYWIZ-CJNGLKHVSA-N PUBMED=AP_215.mzML:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273940 SCANS=1594 66.133072 1349.839966 84.081337 2265.350098 102.055031 2771.899902 130.08667 4536.279785 144.080811 3043.550049 145.084427 1922.810059 199.143707 9859.200195 315.5802 1477.530029 322.439606 1577.76001 343.150696 1838.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016273942 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-30(28-37)32(39)36-29(33(40)41)25-23-24-27-34/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30+/m0/s1 INCHIAUX=ZUGZYYWVFDGAGD-XZWHSSHBSA-N PUBMED=AP_215.mzML:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273942 SCANS=1595 62.788132 1784.579956 67.561981 2134.290039 82.524513 1885.290039 84.068443 1783.189941 98.060333 5771.640137 113.071404 16913.640625 117.521896 1933.050049 121.09787 1860.0 155.117828 20862.820312 194.583115 2078.530029 198.123749 129989.039062 199.107941 5937.049805 227.13913 8632.179688 244.16539 13405.44043 352.35614 21915.189453 538.457947 13949.370117 565.289185 2195.75 584.499817 8996.959961 588.892822 2354.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016273944 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273944 SCANS=1596 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273946 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273946 SCANS=1597 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273947 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_215.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273947 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273947 SCANS=1598 52.08926 1242.25 59.750191 1266.079956 67.710617 1445.969971 70.202637 1375.48999 71.049988 1489.050049 84.081497 1639.349976 86.097153 1951.48999 88.401039 1432.25 91.054771 10374.929688 95.049881 5685.629883 96.952858 1566.589966 98.061081 1756.630005 99.044724 9617.580078 112.112572 3014.5 115.613197 1377.150024 119.049431 30959.050781 120.995918 5276.790039 123.044281 46333.671875 124.076523 2178.110107 136.075775 151046.875 140.034714 2486.050049 144.614227 1431.119995 147.044098 21449.460938 151.983795 3660.159912 154.033112 1931.23999 158.04512 2566.030029 161.841797 1648.339966 165.034302 2629.399902 165.054672 126506.09375 182.081131 127767.90625 200.038696 5674.97998 202.054337 1445.51001 205.667175 1535.939941 218.049225 10265.349609 241.032959 4155.970215 317.074005 1702.839966 321.058411 2398.110107 339.24173 1963.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016273948 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=XKYWZENSJJUPFY-WHOFXGATSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273948 SCANS=1599 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273950 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=XKYWZENSJJUPFY-WHOFXGATSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273950 SCANS=1600 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273952 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273952 SCANS=1601 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016273955 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273955 SCANS=1602 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016273958 PEPMASS=556.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-25-22-21-23-27(32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=FFTZUSAMEPOMPA-NSOVKSMOSA-N PUBMED=AP_215.mzML:scan:3317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273958 SCANS=1603 51.45023 1509.920044 53.925999 1519.22998 59.589729 1682.540039 64.18251 1614.199951 66.750076 1506.209961 74.027939 1824.640015 77.938759 2022.819946 109.533958 1781.98999 113.071327 1808.609985 120.275848 1776.339966 121.372017 1861.400024 134.815811 1811.359985 144.080963 3192.199951 155.117798 3609.320068 157.495041 1940.47998 198.123856 20759.580078 287.566711 2197.590088 297.939301 1759.579956 324.325531 4617.439941 334.280457 1911.98999 389.903992 2049.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016273960 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-17(13-11-12-15-22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=LSVONOWWCLTFLV-AOIWGVFYSA-N PUBMED=AP_215.mzML:scan:2912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273960 SCANS=1604 50.883438 1562.719971 53.192921 1356.400024 55.804451 1308.959961 57.070709 5895.870117 68.645691 1821.160034 74.024323 2425.360107 77.046883 1552.530029 83.858437 1407.97998 84.081421 1868.290039 98.060402 6753.830078 102.055443 21031.560547 109.101334 2486.100098 113.071297 15236.330078 116.070992 3924.580078 119.085907 11180.030273 120.08918 5648.689941 127.086594 3719.709961 127.112068 12773.709961 130.086395 21398.800781 132.925629 1819.089966 132.983536 1480.050049 144.080872 4899.129883 144.101944 4261.240234 155.117905 32390.449219 160.075317 2201.080078 184.16954 25946.970703 184.562317 1798.140015 198.123718 178681.09375 199.051056 2736.02002 199.107285 4118.069824 200.053009 2251.620117 227.138809 8040.27002 244.165298 40973.71875 272.138458 3347.790039 273.144409 3368.23999 281.222107 6573.140137 290.20816 18863.080078 294.269226 2092.850098 321.707825 1920.880005 324.228027 102322.367188 370.269775 27952.820312 384.138 1812.709961 416.311554 3648.090088 416.363007 4788.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016273962 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)26-21(28)17-19(24)22(29)25-18(2)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,29)(H,30,31)(H,26,27,28)/t18-,19-/m0/s1 INCHIAUX=PQVPYHFPFLGUJV-OALUTQOASA-N PUBMED=AP_215.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273962 SCANS=1605 51.165989 1367.630005 75.497292 1600.180054 90.977341 2035.660034 97.04348 1487.310059 102.055412 2735.649902 113.071327 2797.189941 130.086563 2683.75 135.118286 1951.660034 144.080811 8351.030273 155.118362 11666.860352 156.13826 8022.700195 172.144623 2118.300049 184.170166 3811.709961 186.091949 2940.639893 187.095444 2990.98999 198.12384 24862.609375 201.159912 3597.300049 210.186493 2906.139893 244.165878 3012.850098 270.217407 3949.800049 297.881927 1854.969971 298.249176 4834.870117 350.243378 6605.819824 377.909515 1904.839966 396.283508 4231.870117 396.326141 2687.310059 453.676575 1747.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016273965 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)19-13(10-11(2)3)16(23)20-15(22)9-8-12(18)17(24)25/h11-13H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=LRGYDVJXIRPDPH-STQMWFEESA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273965 SCANS=1606 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273967 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)19-13(10-11(2)3)16(23)20-15(22)9-8-12(18)17(24)25/h11-13H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=LRGYDVJXIRPDPH-STQMWFEESA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273967 SCANS=1607 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273969 PEPMASS=444.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-16-12-11-14-19(24)22(29)26-20(17-27)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=AFKWVICQLJQRSH-PMACEKPBSA-N PUBMED=AP_215.mzML:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273969 SCANS=1608 50.680481 1315.5 51.562 1463.569946 52.503059 1332.02002 61.441269 1592.709961 70.263657 1734.170044 73.867393 1546.98999 82.744362 1484.339966 92.546593 3427.649902 94.112511 1551.97998 98.059837 1898.150024 113.071068 2458.459961 121.065247 2097.080078 130.086105 2204.300049 140.385986 1717.550049 144.080841 20005.990234 145.08429 1697.859985 155.11795 5320.060059 164.367294 1583.680054 176.108398 1464.079956 183.220139 1731.439941 186.09108 13213.790039 198.123825 26911.390625 199.520218 1860.430054 212.200974 4176.700195 230.36821 1827.060059 244.165527 6177.910156 290.205505 2168.360107 346.188965 1870.849976 352.262268 8666.669922 398.299622 2323.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016273971 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_215.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273971 SCANS=1609 56.050331 1195.219971 59.20731 1294.540039 69.070747 16370.080078 72.081596 1305.959961 75.992477 1558.150024 84.04509 6492.580078 86.097092 388362.03125 94.691399 1373.219971 104.663681 1421.069946 112.039886 3319.820068 132.102051 400141.78125 140.034058 12847.919922 158.044662 28099.419922 171.040817 1394.579956 179.45871 1418.089966 218.092041 2314.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016273973 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273973 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273973 SCANS=1610 53.869678 1510.280029 55.20789 1454.319946 56.00378 1671.51001 58.488449 1373.670044 63.984211 1284.660034 71.086372 3405.679932 72.081528 7045.189941 83.568611 1401.680054 89.06031 4637.859863 91.116348 1602.560059 94.54261 1507.22998 98.0606 3771.389893 98.969704 1848.329956 99.081032 3330.429932 101.072098 1838.150024 102.055634 8804.69043 113.071297 21760.509766 116.070389 1987.109985 116.769882 1454.040039 127.086792 6324.459961 130.086426 6946.839844 133.085587 2773.280029 145.06102 7809.700195 154.134781 1482.310059 155.117889 82053.5625 168.234512 1717.069946 170.153778 15901.110352 172.144409 6144.649902 173.091919 10558.240234 185.092148 2865.129883 189.102646 1915.619995 198.123749 152819.078125 227.139008 39255.550781 231.942078 1624.530029 244.165436 52000.089844 252.207016 2841.459961 264.043793 1646.839966 270.218201 1774.689941 342.238556 55031.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016273975 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273975 SCANS=1611 55.651169 1692.140015 55.772839 1167.969971 57.481739 1397.22998 71.086342 9770.540039 72.081596 14811.330078 74.024338 2948.820068 81.473 1496.97998 84.081352 2025.280029 89.060333 1818.75 89.521751 1526.459961 95.060677 1561.0 98.060593 4743.120117 99.080902 5777.700195 101.071388 1808.400024 101.926201 1813.369995 102.055481 13514.419922 105.661324 1633.099976 113.071404 24459.990234 116.070343 2775.959961 127.086777 11393.110352 130.086227 11728.389648 130.858536 1784.619995 133.086334 3609.370117 138.091827 2654.919922 145.060776 11207.040039 155.117935 101660.546875 156.102692 2783.570068 170.153961 22630.080078 172.144455 7191.279785 173.092407 16982.279297 185.09201 4271.089844 186.917877 1701.560059 198.123734 208135.65625 227.138947 64503.589844 227.161453 2223.070068 237.442642 1904.890015 244.165497 89362.117188 252.20665 2140.580078 270.217834 2939.76001 285.308441 1852.880005 290.205627 2034.400024 316.421265 1705.540039 342.238739 84117.226562 370.279144 2211.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016273977 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273977 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273977 SCANS=1612 55.303841 1331.390015 68.853653 1738.0 71.086288 25533.910156 74.024353 3670.550049 84.081337 4692.97998 89.060081 2111.080078 98.060623 15482.730469 99.080887 13315.389648 100.112534 3515.679932 101.071579 2116.590088 102.055458 29224.710938 107.816917 1447.089966 113.07132 44595.878906 114.05497 1803.810059 116.071083 3271.219971 127.086578 4754.259766 130.086395 26644.589844 133.085907 4243.950195 144.102478 3930.350098 145.061844 1783.140015 155.105057 3567.439941 155.117859 75408.882812 156.10199 4073.51001 156.138397 112222.351562 184.885925 1614.530029 198.123749 495204.96875 199.107452 16742.710938 224.670074 1926.050049 227.138687 19487.419922 244.165451 76246.523438 253.190918 6015.310059 273.180115 9180.80957 290.207794 29860.029297 296.196899 78275.101562 299.235413 1953.430054 342.238495 75512.953125 388.142609 4962.930176 388.279816 2824.280029 391.50293 1959.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016273979 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-12(7-8-13(18)21)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=XMJNUKKTJSUDIT-IMBDAFASSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273979 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273979 SCANS=1613 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273982 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-12(7-8-13(18)21)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=XMJNUKKTJSUDIT-IMBDAFASSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273982 SCANS=1614 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273984 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273984 SCANS=1615 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016273986 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=QMIJNHTWAFXILN-IMBDAFASSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273986 SCANS=1616 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273988 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=QMIJNHTWAFXILN-IMBDAFASSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273988 SCANS=1617 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273990 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_215.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273990 SCANS=1618 51.023972 2537.189941 60.451099 2014.180054 62.12344 1571.22998 65.039787 2013.780029 77.039497 5881.450195 79.054771 10211.980469 88.112602 2112.830078 91.05455 13213.240234 93.070396 20076.560547 95.049744 7546.060059 102.046753 2005.199951 103.054688 143311.34375 104.063103 2253.689941 105.045029 3062.98999 107.049583 46860.539062 112.796219 2136.600098 118.065536 2848.290039 119.073563 2698.070068 120.0811 3238123.25 121.065514 2511.860107 131.049316 94849.570312 148.075439 3421.719971 149.05983 89999.320312 164.920654 2812.47998 166.086319 1713107.875 169.995712 2023.52002 170.315247 1888.880005 251.571625 2036.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016273992 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_215.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273992 SCANS=1619 66.994843 1077.290039 67.223282 1184.550049 76.385986 1373.219971 78.011917 1426.189941 188.068268 155952.921875 217.845078 1603.48999 271.404602 1673.449951 349.088318 1571.839966 376.185822 1618.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016273995 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=XKYWZENSJJUPFY-OSAQELSMSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273995 SCANS=1620 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016273997 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=XKYWZENSJJUPFY-OSAQELSMSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273997 SCANS=1621 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016273999 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016273999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016273999 SCANS=1622 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016274001 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_215.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274001 SCANS=1623 68.127617 1213.48999 70.065933 126137.726562 74.02433 2897.01001 86.097359 2550.639893 90.055206 2787.070068 92.554077 1518.439941 106.049377 1979.119995 109.718987 1273.73999 111.918167 1486.859985 112.112869 2646.649902 116.070961 546829.0 122.027618 6824.339844 127.393463 1254.589966 129.138794 2028.630005 130.065414 2849.060059 138.103027 1584.530029 149.562317 1258.969971 151.983704 6726.089844 161.161133 1287.469971 172.043961 2424.080078 172.060699 3387.350098 186.091187 1422.630005 207.753098 1540.589966 232.029114 1641.420044 273.161163 2943.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016274003 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-asparagine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-11-16(23)21-14(12-15(19)22)17(24)20-13(2)18(25)26/h13-14H,3-12H2,1-2H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=PSLOZMRBMIIDRI-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274003 SCANS=1624 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016274005 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274005 SCANS=1625 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274007 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274007 SCANS=1626 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274009 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274009 SCANS=1627 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274011 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274011 SCANS=1628 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274013 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_215.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274013 SCANS=1629 53.12994 1134.170044 62.40205 1132.550049 76.098877 1487.689941 86.09713 24009.570312 91.054893 10385.669922 94.772911 1386.530029 95.049911 3162.659912 114.808487 1281.869995 119.049347 24205.460938 123.044289 35876.5 132.102127 23204.849609 136.075729 127519.726562 144.014267 6338.810059 144.081116 1529.569946 144.998077 3479.98999 147.044037 15797.19043 165.054672 115473.898438 180.065689 1573.939941 182.081238 111676.921875 214.091553 2061.76001 240.233353 3067.969971 268.264221 3076.899902 277.638641 1682.670044 290.384308 1581.280029 334.535217 1543.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016274016 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_215.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274016 SCANS=1630 52.997749 1252.97998 56.050442 22147.240234 61.011551 16991.669922 63.67075 1210.22998 72.081902 2018.089966 74.024391 2679.98999 74.060783 2687.209961 78.962463 1250.869995 81.115646 1285.160034 84.045052 2356.97998 84.081284 3759.530029 86.097069 5499.319824 87.026962 4839.600098 92.548157 1575.920044 102.049004 1871.02002 102.055473 23843.630859 104.053322 143573.6875 104.784187 1381.76001 112.112442 3046.350098 117.162079 1471.199951 129.138779 1655.72998 132.101822 3129.169922 133.031906 172565.546875 140.034088 2380.360107 150.058426 356421.15625 152.101166 2473.649902 158.044632 3368.389893 168.059113 5392.990234 186.069138 3630.590088 212.059219 2499.070068 238.038284 3404.179932 256.049622 6234.52002 258.095306 1592.150024 266.037018 1762.550049 288.661743 1430.219971 307.163269 1684.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016274021 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_215.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274021 SCANS=1631 52.625221 1352.920044 56.53265 1234.040039 57.283569 1358.800049 69.25602 1397.599976 71.086327 42097.039062 91.049927 1764.25 91.054718 11253.580078 92.553841 2659.139893 93.070511 28724.990234 95.049522 6353.52002 96.947411 1424.369995 99.081001 8618.030273 103.054604 18173.039062 105.045067 1660.910034 116.10775 1762.930054 121.065033 374226.125 138.091461 41393.550781 142.123535 2003.910034 144.138321 2544.01001 149.096115 17873.480469 165.570724 1465.540039 172.372757 1459.619995 182.081238 5592.0 193.08577 85045.476562 201.869431 1504.359985 205.10173 1874.560059 210.112396 105690.671875 233.259903 2114.629883 236.164246 25774.560547 264.195618 38807.859375 266.546387 1838.47998 280.154205 36621.320312 304.953125 1673.199951 308.185394 364432.0 325.330811 3845.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016274023 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274023 SCANS=1632 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016274025 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-alanine_L-asparagine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-11-16(23)20-13(2)17(24)21-14(18(25)26)12-15(19)22/h13-14H,3-12H2,1-2H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=BTYZSTPUDCIOAV-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274025 SCANS=1633 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016274026 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_215.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274026 SCANS=1634 50.941601 1155.900024 50.9561 1204.040039 69.453072 1392.089966 70.006767 1364.98999 71.086304 11852.759766 73.025047 1437.349976 74.006897 1479.829956 74.024384 2759.620117 90.717041 1725.339966 92.546982 2991.469971 99.081078 2972.120117 102.895737 1482.699951 112.351593 1644.219971 120.011337 6681.299805 120.995644 9506.219727 122.027252 7868.069824 124.112534 2443.040039 151.98381 15904.330078 153.998367 3146.959961 156.138046 3458.659912 168.102356 4173.759766 172.080154 3139.909912 177.998779 1748.719971 184.094788 2450.580078 186.11232 2217.340088 195.02623 3787.810059 209.082779 3736.340088 210.074493 2407.429932 211.085419 1989.890015 212.090134 2909.100098 218.084534 89030.523438 220.099869 7515.359863 223.098526 9530.599609 224.087814 1894.199951 224.106339 16852.849609 225.090179 3376.850098 226.092255 8988.730469 236.09314 3769.629883 237.099548 6941.47998 238.105896 11173.459961 240.086517 1548.369995 241.03093 28380.130859 247.084625 1855.459961 248.090393 2585.719971 254.100037 3362.149902 262.504974 2101.370117 264.108063 3183.949951 265.090912 2391.290039 265.117218 6751.890137 266.100189 5515.040039 282.11908 3436.629883 283.126862 4424.799805 293.111053 4664.549805 303.095184 3069.800049 311.084442 5324.430176 311.122009 7597.209961 321.106415 13230.080078 339.116669 335617.375 339.176208 34103.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016274028 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_215.mzML:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274028 SCANS=1635 63.294289 1374.170044 81.363617 1284.52002 91.054939 19917.539062 93.070473 53156.308594 95.049568 9675.860352 97.082283 1431.660034 103.054718 34458.589844 105.044807 2217.77002 112.076157 19344.429688 121.065063 439304.59375 149.096497 11189.730469 164.070084 4051.060059 164.654633 1419.699951 190.8367 1476.359985 193.08606 31379.939453 210.112381 3966.320068 232.133102 21828.470703 255.294739 1476.310059 260.164307 2741.610107 276.122528 5679.77002 304.154144 322220.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016274030 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_215.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274030 SCANS=1636 52.997749 1252.97998 56.050442 22147.240234 61.011551 16991.669922 63.67075 1210.22998 72.081902 2018.089966 74.024391 2679.98999 74.060783 2687.209961 78.962463 1250.869995 81.115646 1285.160034 84.045052 2356.97998 84.081284 3759.530029 86.097069 5499.319824 87.026962 4839.600098 92.548157 1575.920044 102.049004 1871.02002 102.055473 23843.630859 104.053322 143573.6875 104.784187 1381.76001 112.112442 3046.350098 117.162079 1471.199951 129.138779 1655.72998 132.101822 3129.169922 133.031906 172565.546875 140.034088 2380.360107 150.058426 356421.15625 152.101166 2473.649902 158.044632 3368.389893 168.059113 5392.990234 186.069138 3630.590088 212.059219 2499.070068 238.038284 3404.179932 256.049622 6234.52002 258.095306 1592.150024 266.037018 1762.550049 288.661743 1430.219971 307.163269 1684.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016274032 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_215.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274032 SCANS=1637 58.9669 1271.98999 62.222511 1243.869995 69.070618 9595.110352 71.049973 22397.529297 73.487892 1302.609985 80.195328 1472.430054 81.034042 1898.430054 82.065903 4751.799805 82.472191 1567.930054 84.081589 2848.350098 86.097252 4738.759766 90.055702 5692.509766 90.977402 2767.639893 98.060623 12669.389648 99.044617 192145.09375 102.055511 4631.100098 110.060539 33912.640625 110.840912 1571.119995 112.076218 23923.820312 121.105583 1346.319946 126.232536 1276.680054 129.102432 91614.898438 130.086288 2479.629883 138.127975 2283.27002 151.054947 1432.859985 158.116547 2350.110107 166.122833 9913.589844 166.984772 1659.890015 175.144302 14532.219727 181.133667 25335.859375 190.374924 1420.880005 209.128525 327008.59375 226.965149 1568.930054 227.138992 112880.007812 255.170456 20199.960938 273.124359 1783.170044 273.182312 3540.780029 294.574127 1499.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016274033 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_215.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274033 SCANS=1638 51.033138 1200.930054 53.83054 1053.550049 53.868759 1065.73999 61.514549 1081.180054 62.34124 1281.27002 65.579247 1130.930054 71.477676 1063.52002 90.977173 8786.5 100.786842 1261.540039 111.534538 1350.140015 115.350456 1432.290039 120.613853 1436.290039 121.065117 1386.630005 158.964462 5085.5 176.099075 1612.959961 210.63385 1373.300049 243.856628 1378.219971 249.103897 1616.72998 255.043732 1347.060059 277.152405 42263.410156 295.163025 49433.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016274035 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-12(6-7-14(18)21)16(23)20-13(17(24)25)8-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=YXZHMUGTAJNSTO-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274035 SCANS=1639 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274037 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-12(6-7-14(18)21)16(23)20-13(17(24)25)8-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=YXZHMUGTAJNSTO-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274037 SCANS=1640 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274039 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_215.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274039 SCANS=1641 52.997749 1252.97998 56.050442 22147.240234 61.011551 16991.669922 63.67075 1210.22998 72.081902 2018.089966 74.024391 2679.98999 74.060783 2687.209961 78.962463 1250.869995 81.115646 1285.160034 84.045052 2356.97998 84.081284 3759.530029 86.097069 5499.319824 87.026962 4839.600098 92.548157 1575.920044 102.049004 1871.02002 102.055473 23843.630859 104.053322 143573.6875 104.784187 1381.76001 112.112442 3046.350098 117.162079 1471.199951 129.138779 1655.72998 132.101822 3129.169922 133.031906 172565.546875 140.034088 2380.360107 150.058426 356421.15625 152.101166 2473.649902 158.044632 3368.389893 168.059113 5392.990234 186.069138 3630.590088 212.059219 2499.070068 238.038284 3404.179932 256.049622 6234.52002 258.095306 1592.150024 266.037018 1762.550049 288.661743 1430.219971 307.163269 1684.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016274041 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(19-15(22)8-7-12(3)21)16(23)20-13(17(24)25)6-4-5-9-18/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=YXLDYMPTMRMRLH-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274041 SCANS=1642 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274043 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(19-15(22)8-7-12(3)21)16(23)20-13(17(24)25)6-4-5-9-18/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=YXLDYMPTMRMRLH-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274043 SCANS=1643 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274045 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_215.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274045 SCANS=1644 56.050331 1195.219971 59.20731 1294.540039 69.070747 16370.080078 72.081596 1305.959961 75.992477 1558.150024 84.04509 6492.580078 86.097092 388362.03125 94.691399 1373.219971 104.663681 1421.069946 112.039886 3319.820068 132.102051 400141.78125 140.034058 12847.919922 158.044662 28099.419922 171.040817 1394.579956 179.45871 1418.089966 218.092041 2314.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016274047 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_215.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274047 SCANS=1645 53.12994 1134.170044 62.40205 1132.550049 76.098877 1487.689941 86.09713 24009.570312 91.054893 10385.669922 94.772911 1386.530029 95.049911 3162.659912 114.808487 1281.869995 119.049347 24205.460938 123.044289 35876.5 132.102127 23204.849609 136.075729 127519.726562 144.014267 6338.810059 144.081116 1529.569946 144.998077 3479.98999 147.044037 15797.19043 165.054672 115473.898438 180.065689 1573.939941 182.081238 111676.921875 214.091553 2061.76001 240.233353 3067.969971 268.264221 3076.899902 277.638641 1682.670044 290.384308 1581.280029 334.535217 1543.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016274049 PEPMASS=580.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-histidine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-31(39)37-29(21-26-23-34-24-36-26)32(40)38-30(33(41)42)20-25-22-35-28-18-16-15-17-27(25)28/h15-18,22-24,29-30,35H,2-14,19-21H2,1H3,(H,34,36)(H,37,39)(H,38,40)(H,41,42)/t29-,30-/m0/s1 INCHIAUX=GRKCWHFIHXPFHM-KYJUHHDHSA-N PUBMED=AP_215.mzML:scan:3080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274049 SCANS=1646 51.783161 2117.449951 55.28455 2451.409912 58.811199 2080.47998 63.444481 2240.969971 66.831131 2805.070068 67.054932 6588.830078 67.145767 2536.699951 71.43631 2158.469971 79.054863 7016.529785 81.070541 12571.120117 83.086082 3233.459961 87.433037 2717.129883 91.054604 9002.110352 93.070618 15264.700195 95.049713 10863.530273 95.08625 12878.360352 105.070213 18739.230469 107.085899 25087.429688 109.101578 10706.700195 115.162849 2719.830078 117.069977 5385.720215 119.085899 20002.599609 121.064819 5993.419922 121.101242 13148.469727 121.340973 2271.860107 123.044456 6224.700195 127.075378 5853.589844 129.070236 5857.240234 131.034576 3312.810059 131.085663 19898.480469 133.10141 22281.019531 135.11731 14646.389648 141.054794 52113.050781 143.085098 14420.929688 144.080826 5833.689941 145.04953 6357.77002 145.101379 48548.128906 147.116592 30144.300781 149.132523 7799.370117 155.070282 13950.639648 155.084686 3738.399902 155.624527 2448.090088 157.100662 18704.259766 159.066177 2493.580078 159.116928 43832.269531 161.132141 17504.820312 167.069855 3243.850098 169.100815 6161.279785 171.116547 21604.769531 173.132278 19788.519531 175.148193 9790.280273 183.116867 8670.179688 185.132629 17179.720703 187.096329 27452.240234 187.11116 4362.169922 187.148422 10718.799805 189.164093 4778.600098 189.354965 2515.419922 197.132538 16946.529297 199.147964 28429.820312 201.163666 13823.360352 209.132202 3255.379883 211.148254 11689.120117 213.163757 42722.070312 215.179276 12077.110352 221.132904 8577.240234 223.148666 10522.139648 225.163315 7323.149902 227.179413 33061.710938 233.038895 3002.629883 239.143707 5738.390137 239.179779 18071.689453 241.194992 17313.539062 249.165482 7016.660156 251.178406 3162.820068 253.194962 6806.430176 254.203323 8831.620117 255.21106 10377.900391 256.263733 3444.590088 263.179108 3644.189941 267.137177 6346.879883 267.210602 5337.580078 269.154083 5033.529785 281.153839 9933.179688 283.169312 3868.090088 299.164185 5303.859863 309.258209 15183.799805 321.257843 3570.629883 327.196777 3654.879883 331.190796 11640.669922 331.240936 19371.140625 333.20636 8053.930176 345.205627 6258.080078 347.2211 4784.209961 349.253693 7331.709961 359.231415 4007.409912 366.435211 3197.649902 377.246552 29016.300781 391.263672 25974.650391 393.388031 3293.959961 399.253754 3735.459961 409.273376 37756.800781 427.282104 3155.879883 441.299896 461891.9375 443.40625 3136.439941 459.310913 11323.240234 580.377319 3469.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016274051 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_215.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274051 SCANS=1647 58.9669 1271.98999 62.222511 1243.869995 69.070618 9595.110352 71.049973 22397.529297 73.487892 1302.609985 80.195328 1472.430054 81.034042 1898.430054 82.065903 4751.799805 82.472191 1567.930054 84.081589 2848.350098 86.097252 4738.759766 90.055702 5692.509766 90.977402 2767.639893 98.060623 12669.389648 99.044617 192145.09375 102.055511 4631.100098 110.060539 33912.640625 110.840912 1571.119995 112.076218 23923.820312 121.105583 1346.319946 126.232536 1276.680054 129.102432 91614.898438 130.086288 2479.629883 138.127975 2283.27002 151.054947 1432.859985 158.116547 2350.110107 166.122833 9913.589844 166.984772 1659.890015 175.144302 14532.219727 181.133667 25335.859375 190.374924 1420.880005 209.128525 327008.59375 226.965149 1568.930054 227.138992 112880.007812 255.170456 20199.960938 273.124359 1783.170044 273.182312 3540.780029 294.574127 1499.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016274053 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_215.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274053 SCANS=1648 51.033138 1200.930054 53.83054 1053.550049 53.868759 1065.73999 61.514549 1081.180054 62.34124 1281.27002 65.579247 1130.930054 71.477676 1063.52002 90.977173 8786.5 100.786842 1261.540039 111.534538 1350.140015 115.350456 1432.290039 120.613853 1436.290039 121.065117 1386.630005 158.964462 5085.5 176.099075 1612.959961 210.63385 1373.300049 243.856628 1378.219971 249.103897 1616.72998 255.043732 1347.060059 277.152405 42263.410156 295.163025 49433.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016274055 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_215.mzML:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274055 SCANS=1649 53.869678 1510.280029 55.20789 1454.319946 56.00378 1671.51001 58.488449 1373.670044 63.984211 1284.660034 71.086372 3405.679932 72.081528 7045.189941 83.568611 1401.680054 89.06031 4637.859863 91.116348 1602.560059 94.54261 1507.22998 98.0606 3771.389893 98.969704 1848.329956 99.081032 3330.429932 101.072098 1838.150024 102.055634 8804.69043 113.071297 21760.509766 116.070389 1987.109985 116.769882 1454.040039 127.086792 6324.459961 130.086426 6946.839844 133.085587 2773.280029 145.06102 7809.700195 154.134781 1482.310059 155.117889 82053.5625 168.234512 1717.069946 170.153778 15901.110352 172.144409 6144.649902 173.091919 10558.240234 185.092148 2865.129883 189.102646 1915.619995 198.123749 152819.078125 227.139008 39255.550781 231.942078 1624.530029 244.165436 52000.089844 252.207016 2841.459961 264.043793 1646.839966 270.218201 1774.689941 342.238556 55031.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016274057 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_215.mzML:scan:2083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274057 SCANS=1650 55.651169 1692.140015 55.772839 1167.969971 57.481739 1397.22998 71.086342 9770.540039 72.081596 14811.330078 74.024338 2948.820068 81.473 1496.97998 84.081352 2025.280029 89.060333 1818.75 89.521751 1526.459961 95.060677 1561.0 98.060593 4743.120117 99.080902 5777.700195 101.071388 1808.400024 101.926201 1813.369995 102.055481 13514.419922 105.661324 1633.099976 113.071404 24459.990234 116.070343 2775.959961 127.086777 11393.110352 130.086227 11728.389648 130.858536 1784.619995 133.086334 3609.370117 138.091827 2654.919922 145.060776 11207.040039 155.117935 101660.546875 156.102692 2783.570068 170.153961 22630.080078 172.144455 7191.279785 173.092407 16982.279297 185.09201 4271.089844 186.917877 1701.560059 198.123734 208135.65625 227.138947 64503.589844 227.161453 2223.070068 237.442642 1904.890015 244.165497 89362.117188 252.20665 2140.580078 270.217834 2939.76001 285.308441 1852.880005 290.205627 2034.400024 316.421265 1705.540039 342.238739 84117.226562 370.279144 2211.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016274060 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_215.mzML:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274060 SCANS=1651 55.303841 1331.390015 68.853653 1738.0 71.086288 25533.910156 74.024353 3670.550049 84.081337 4692.97998 89.060081 2111.080078 98.060623 15482.730469 99.080887 13315.389648 100.112534 3515.679932 101.071579 2116.590088 102.055458 29224.710938 107.816917 1447.089966 113.07132 44595.878906 114.05497 1803.810059 116.071083 3271.219971 127.086578 4754.259766 130.086395 26644.589844 133.085907 4243.950195 144.102478 3930.350098 145.061844 1783.140015 155.105057 3567.439941 155.117859 75408.882812 156.10199 4073.51001 156.138397 112222.351562 184.885925 1614.530029 198.123749 495204.96875 199.107452 16742.710938 224.670074 1926.050049 227.138687 19487.419922 244.165451 76246.523438 253.190918 6015.310059 273.180115 9180.80957 290.207794 29860.029297 296.196899 78275.101562 299.235413 1953.430054 342.238495 75512.953125 388.142609 4962.930176 388.279816 2824.280029 391.50293 1959.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016274061 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_215.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274061 SCANS=1652 52.997749 1252.97998 56.050442 22147.240234 61.011551 16991.669922 63.67075 1210.22998 72.081902 2018.089966 74.024391 2679.98999 74.060783 2687.209961 78.962463 1250.869995 81.115646 1285.160034 84.045052 2356.97998 84.081284 3759.530029 86.097069 5499.319824 87.026962 4839.600098 92.548157 1575.920044 102.049004 1871.02002 102.055473 23843.630859 104.053322 143573.6875 104.784187 1381.76001 112.112442 3046.350098 117.162079 1471.199951 129.138779 1655.72998 132.101822 3129.169922 133.031906 172565.546875 140.034088 2380.360107 150.058426 356421.15625 152.101166 2473.649902 158.044632 3368.389893 168.059113 5392.990234 186.069138 3630.590088 212.059219 2499.070068 238.038284 3404.179932 256.049622 6234.52002 258.095306 1592.150024 266.037018 1762.550049 288.661743 1430.219971 307.163269 1684.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016274064 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)41-36(4)39(44)42-38(40(45)46)35(3)6-2/h35-36,38H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ULDGKKHTQVDCAD-LYDQXETESA-N PUBMED=AP_215.mzML:scan:3529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274064 SCANS=1653 55.054989 2437.949951 69.070824 2870.969971 71.086014 5730.890137 72.045128 9079.759766 81.070427 2834.830078 86.096687 2398.889893 88.112663 16560.480469 89.116028 6458.720215 92.546822 4917.47998 95.085793 2737.0 99.083878 2192.840088 105.572777 2934.580078 111.126167 2074.209961 114.091454 2404.719971 128.107254 3008.040039 139.751205 2333.26001 142.123108 3367.139893 149.024582 2030.349976 308.294525 58516.171875 350.341095 10861.05957 351.344788 24840.179688 352.346924 26712.490234 353.352051 15428.589844 478.08313 2541.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016274066 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_215.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274066 SCANS=1654 53.12994 1134.170044 62.40205 1132.550049 76.098877 1487.689941 86.09713 24009.570312 91.054893 10385.669922 94.772911 1386.530029 95.049911 3162.659912 114.808487 1281.869995 119.049347 24205.460938 123.044289 35876.5 132.102127 23204.849609 136.075729 127519.726562 144.014267 6338.810059 144.081116 1529.569946 144.998077 3479.98999 147.044037 15797.19043 165.054672 115473.898438 180.065689 1573.939941 182.081238 111676.921875 214.091553 2061.76001 240.233353 3067.969971 268.264221 3076.899902 277.638641 1682.670044 290.384308 1581.280029 334.535217 1543.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016274068 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=AP_215.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274068 SCANS=1655 51.165989 1367.630005 75.497292 1600.180054 90.977341 2035.660034 97.04348 1487.310059 102.055412 2735.649902 113.071327 2797.189941 130.086563 2683.75 135.118286 1951.660034 144.080811 8351.030273 155.118362 11666.860352 156.13826 8022.700195 172.144623 2118.300049 184.170166 3811.709961 186.091949 2940.639893 187.095444 2990.98999 198.12384 24862.609375 201.159912 3597.300049 210.186493 2906.139893 244.165878 3012.850098 270.217407 3949.800049 297.881927 1854.969971 298.249176 4834.870117 350.243378 6605.819824 377.909515 1904.839966 396.283508 4231.870117 396.326141 2687.310059 453.676575 1747.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016274070 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_glycine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-6(12)2-3-7(13)10-4-8(14)11-5-9(15)16/h2-5H2,1H3,(H,10,13)(H,11,14)(H,15,16) INCHIAUX=QFRHDCHGUHLZLZ-UHFFFAOYSA-N PUBMED=AP_215.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274070 SCANS=1656 68.050468 1100.719971 70.065964 46936.878906 72.207642 1088.930054 86.06086 3129.629883 90.055962 2751.48999 96.04557 1523.859985 98.097023 8413.209961 112.112083 1329.530029 113.071358 40287.878906 113.079193 2279.080078 114.055313 26859.570312 114.062767 2000.060059 115.087227 1903.22998 118.087639 1189.52002 138.002853 1214.140015 139.049973 9023.169922 141.066223 5167.089844 142.086349 137603.75 151.557571 1177.050049 183.489288 1442.22998 185.055939 1473.660034 185.091873 8626.519531 187.108688 4774.910156 213.08728 3151.790039 219.250443 1348.060059 231.0979 13254.160156 240.929214 1243.719971 248.067505 2960.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016274072 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-17(21(28)29)13-11-12-15-22/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=CLPWTEAZYQMYJF-AOIWGVFYSA-N PUBMED=AP_215.mzML:scan:2912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274072 SCANS=1657 50.883438 1562.719971 53.192921 1356.400024 55.804451 1308.959961 57.070709 5895.870117 68.645691 1821.160034 74.024323 2425.360107 77.046883 1552.530029 83.858437 1407.97998 84.081421 1868.290039 98.060402 6753.830078 102.055443 21031.560547 109.101334 2486.100098 113.071297 15236.330078 116.070992 3924.580078 119.085907 11180.030273 120.08918 5648.689941 127.086594 3719.709961 127.112068 12773.709961 130.086395 21398.800781 132.925629 1819.089966 132.983536 1480.050049 144.080872 4899.129883 144.101944 4261.240234 155.117905 32390.449219 160.075317 2201.080078 184.16954 25946.970703 184.562317 1798.140015 198.123718 178681.09375 199.051056 2736.02002 199.107285 4118.069824 200.053009 2251.620117 227.138809 8040.27002 244.165298 40973.71875 272.138458 3347.790039 273.144409 3368.23999 281.222107 6573.140137 290.20816 18863.080078 294.269226 2092.850098 321.707825 1920.880005 324.228027 102322.367188 370.269775 27952.820312 384.138 1812.709961 416.311554 3648.090088 416.363007 4788.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016274074 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(18)7-5-6-10-19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=MHMBVOHEXMODBO-WHOFXGATSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274074 SCANS=1658 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274075 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(18)7-5-6-10-19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=MHMBVOHEXMODBO-WHOFXGATSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274075 SCANS=1659 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274077 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-alanine_L-glutamine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-16(23)20-13(2)17(24)21-14(18(25)26)11-12-15(19)22/h13-14H,3-12H2,1-2H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=OHYNDWHWNZONQJ-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274077 SCANS=1660 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016274079 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=JOWHBSKHXAFPEI-WHOFXGATSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274079 SCANS=1661 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274081 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=JOWHBSKHXAFPEI-WHOFXGATSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274081 SCANS=1662 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274084 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_215.mzML:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274084 SCANS=1663 50.016258 3935.699951 51.024151 2921.399902 53.039558 7783.189941 55.018749 4125.970215 55.46331 3353.77002 62.629131 3535.530029 77.035683 3731.330078 77.039719 16453.619141 79.054657 5283.450195 85.792839 3371.320068 86.097359 5025.640137 91.05484 169855.46875 93.070488 423313.90625 95.049683 73643.679688 103.054718 254352.0625 105.044907 22310.070312 105.070183 7102.620117 107.049538 8312.889648 118.065353 7859.089844 119.049637 27446.279297 120.057083 6859.459961 121.065117 5958205.5 135.04425 26581.289062 135.067795 4023.429932 136.076172 7383.459961 146.06015 101990.210938 146.071304 6881.970215 147.044159 25142.820312 147.080414 6976.27002 149.096268 312680.15625 163.06279 15842.799805 163.07579 6178.560059 164.070618 2495556.5 165.054733 133392.140625 174.064499 4978.959961 174.09137 10047.69043 192.101868 225651.421875 193.086044 720513.0625 201.196762 10195.650391 208.060516 417358.3125 210.113998 4909.290039 226.07132 22062.189453 236.091751 3991915.75 238.14357 6070.169922 254.103073 18425.400391 282.133789 86460.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016274086 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_215.mzML:scan:2874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274086 SCANS=1664 51.558121 1292.790039 62.821178 1212.920044 78.260849 1305.719971 89.060257 5133.560059 98.98481 4098.859863 116.049789 3624.820068 128.049561 2511.330078 128.284729 1607.650024 133.086197 5213.680176 144.044418 80572.8125 144.081177 2142.27002 146.059952 7313.180176 162.054977 4371.439941 171.055359 3632.419922 174.055573 4593.109863 187.049957 18928.890625 199.05014 165733.4375 217.060226 4210.109863 240.23201 7001.47998 241.235428 22550.089844 255.112091 20868.210938 272.139282 3993.98999 298.118408 45980.328125 298.152863 2578.290039 327.19986 2935.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016274088 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_215.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274088 SCANS=1665 52.997749 1252.97998 56.050442 22147.240234 61.011551 16991.669922 63.67075 1210.22998 72.081902 2018.089966 74.024391 2679.98999 74.060783 2687.209961 78.962463 1250.869995 81.115646 1285.160034 84.045052 2356.97998 84.081284 3759.530029 86.097069 5499.319824 87.026962 4839.600098 92.548157 1575.920044 102.049004 1871.02002 102.055473 23843.630859 104.053322 143573.6875 104.784187 1381.76001 112.112442 3046.350098 117.162079 1471.199951 129.138779 1655.72998 132.101822 3129.169922 133.031906 172565.546875 140.034088 2380.360107 150.058426 356421.15625 152.101166 2473.649902 158.044632 3368.389893 168.059113 5392.990234 186.069138 3630.590088 212.059219 2499.070068 238.038284 3404.179932 256.049622 6234.52002 258.095306 1592.150024 266.037018 1762.550049 288.661743 1430.219971 307.163269 1684.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016274090 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_215.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274090 SCANS=1666 51.023972 2537.189941 60.451099 2014.180054 62.12344 1571.22998 65.039787 2013.780029 77.039497 5881.450195 79.054771 10211.980469 88.112602 2112.830078 91.05455 13213.240234 93.070396 20076.560547 95.049744 7546.060059 102.046753 2005.199951 103.054688 143311.34375 104.063103 2253.689941 105.045029 3062.98999 107.049583 46860.539062 112.796219 2136.600098 118.065536 2848.290039 119.073563 2698.070068 120.0811 3238123.25 121.065514 2511.860107 131.049316 94849.570312 148.075439 3421.719971 149.05983 89999.320312 164.920654 2812.47998 166.086319 1713107.875 169.995712 2023.52002 170.315247 1888.880005 251.571625 2036.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016274094 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_215.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274094 SCANS=1667 66.994843 1077.290039 67.223282 1184.550049 76.385986 1373.219971 78.011917 1426.189941 188.068268 155952.921875 217.845078 1603.48999 271.404602 1673.449951 349.088318 1571.839966 376.185822 1618.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016274096 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_215.mzML:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274096 SCANS=1668 63.294289 1374.170044 81.363617 1284.52002 91.054939 19917.539062 93.070473 53156.308594 95.049568 9675.860352 97.082283 1431.660034 103.054718 34458.589844 105.044807 2217.77002 112.076157 19344.429688 121.065063 439304.59375 149.096497 11189.730469 164.070084 4051.060059 164.654633 1419.699951 190.8367 1476.359985 193.08606 31379.939453 210.112381 3966.320068 232.133102 21828.470703 255.294739 1476.310059 260.164307 2741.610107 276.122528 5679.77002 304.154144 322220.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016274099 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274099 SCANS=1669 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274101 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274101 SCANS=1670 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274103 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-asparagine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-14(22)19-12(10-13(18)21)16(23)20-15(11(2)3)17(24)25/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=MFQKOSZOFDRBBG-WFASDCNBSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274103 SCANS=1671 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274105 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274105 SCANS=1672 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016274108 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274108 SCANS=1673 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274110 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274110 SCANS=1674 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274112 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_215.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274112 SCANS=1675 53.12994 1134.170044 62.40205 1132.550049 76.098877 1487.689941 86.09713 24009.570312 91.054893 10385.669922 94.772911 1386.530029 95.049911 3162.659912 114.808487 1281.869995 119.049347 24205.460938 123.044289 35876.5 132.102127 23204.849609 136.075729 127519.726562 144.014267 6338.810059 144.081116 1529.569946 144.998077 3479.98999 147.044037 15797.19043 165.054672 115473.898438 180.065689 1573.939941 182.081238 111676.921875 214.091553 2061.76001 240.233353 3067.969971 268.264221 3076.899902 277.638641 1682.670044 290.384308 1581.280029 334.535217 1543.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016274114 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274114 SCANS=1676 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274116 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274116 SCANS=1677 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274118 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-14(21)7-6-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=GUYRCXGIGXWBIM-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274118 SCANS=1678 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274120 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-14(21)7-6-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=GUYRCXGIGXWBIM-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274120 SCANS=1679 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274122 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274122 SCANS=1680 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274125 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274125 SCANS=1681 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274127 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12+,15-/m1/s1 INCHIAUX=YXDKJVKTKKYNEP-TYNCELHUSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274127 SCANS=1682 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274129 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12+,15-/m1/s1 INCHIAUX=YXDKJVKTKKYNEP-TYNCELHUSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274129 SCANS=1683 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274131 PEPMASS=328.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tryptophan_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)20-14(17(24)19-10-16(22)23)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1 INCHIAUX=OCGMFNCAVUGKLQ-AWEZNQCLSA-N PUBMED=AP_215.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274131 SCANS=1684 60.236969 1307.52002 69.28479 1408.77002 84.081177 2072.719971 95.060623 1822.579956 100.391373 1540.030029 126.542648 1448.319946 130.065216 4925.069824 144.080261 2392.340088 144.570099 1656.530029 146.060043 1564.949951 157.076065 29971.289062 160.076019 7278.120117 170.060074 2426.639893 185.070999 35206.800781 187.085358 3590.199951 190.183792 1568.589966 206.085175 1515.699951 211.085526 1740.130005 213.06572 16338.519531 220.099335 2178.600098 221.106262 2662.689941 222.079208 3183.340088 223.086456 2714.0 224.094391 3976.75 225.102264 26629.939453 228.282516 1820.150024 236.093994 6962.490234 237.102661 41886.871094 237.12561 1381.160034 238.107346 5539.959961 239.082565 1979.349976 239.1129 6370.189941 246.712036 1665.949951 248.0979 2678.030029 248.118011 62712.410156 249.102448 26597.009766 249.126297 3348.449951 250.097183 2560.649902 253.119019 2972.949951 254.128738 35456.328125 264.113251 3727.189941 265.121552 17219.119141 266.128906 88347.226562 280.14328 3095.689941 281.147034 2332.909912 282.150848 21596.490234 284.139404 2250.600098 292.106079 4458.919922 310.118256 155455.59375 311.103699 3275.280029 328.128204 64127.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016274133 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274133 SCANS=1685 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016274135 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_215.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274135 SCANS=1686 55.49929 1034.800049 56.840839 1409.72998 58.593281 1207.670044 62.02647 1128.560059 70.065887 6682.490234 72.081673 9834.580078 74.024391 5951.279785 84.081383 5386.779785 85.065514 2498.300049 88.042282 1324.660034 92.553139 1938.170044 95.061142 3088.469971 98.097023 6267.089844 102.055473 27269.070312 108.080711 1437.640015 113.071213 3105.469971 113.144547 1697.319946 114.055443 2918.27002 114.103149 4360.350098 116.071037 9635.30957 130.086517 26857.240234 131.129379 5711.939941 142.086441 36955.351562 144.102112 16363.0 149.079681 2044.150024 153.102158 1680.550049 155.117996 14611.900391 156.138168 14079.959961 160.075821 1380.530029 163.095428 2617.570068 172.144638 5493.589844 183.413635 1827.209961 187.086777 8023.689941 187.144089 52648.550781 199.143814 5456.540039 213.158508 1749.73999 237.581619 3262.5 256.166656 3505.899902 256.201569 5768.299805 284.15863 3257.47998 302.113342 2432.080078 302.150085 11402.740234 302.207397 29214.119141 302.243835 37127.019531 302.643677 3484.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016274137 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-14(18(25)26)10-8-9-12-19/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=GJFYLIYFJWNTEO-YCPHGPKFSA-N PUBMED=AP_215.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274137 SCANS=1687 52.22205 1352.25 55.145679 1223.079956 57.070961 1257.540039 72.081741 4359.120117 77.919403 1534.439941 78.162102 1381.550049 85.065643 3143.77002 87.84938 1755.77002 92.553093 2261.320068 98.061073 1626.72998 102.055603 3141.22998 113.071411 14495.94043 122.95768 1497.410034 127.086472 3381.5 130.086624 4200.169922 141.874664 1407.119995 142.122879 9740.080078 145.06131 3169.919922 153.537933 1431.420044 155.11792 30678.720703 155.129776 2178.139893 156.138748 5042.100098 173.092804 5734.569824 182.157852 1444.5 198.123734 99811.382812 199.107407 1922.089966 227.138824 19156.220703 244.165253 24027.150391 244.187683 1821.25 302.522339 1731.109985 328.223053 30200.699219 356.232544 1784.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016274139 PEPMASS=517.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-serine_L-phenylalanine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(34)31-27(24-33)29(35)32-26(30(36)37)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26-27,33H,2-8,11-15,19,22-24H2,1H3,(H,31,34)(H,32,35)(H,36,37)/b10-9-/t26-,27-/m0/s1 INCHIAUX=OIAKEYUXXLFNJC-KHRVDXMQSA-N PUBMED=AP_215.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274139 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274139 SCANS=1688 67.999931 1583.25 69.682716 2279.169922 70.698288 1738.930054 71.086502 1991.75 74.024513 3134.27002 78.960907 1700.310059 84.081833 1965.079956 99.831886 1776.469971 102.055397 20898.140625 106.042 2000.119995 113.07122 27293.019531 130.086212 17679.080078 140.687912 2177.280029 153.102676 6389.029785 155.117783 115748.039062 156.102386 3553.899902 156.138306 31637.890625 175.984009 2051.560059 201.160172 4473.080078 227.139465 5399.680176 231.086929 1909.880005 237.170456 10831.169922 238.155365 2405.639893 255.181183 10834.889648 256.164948 3882.669922 259.267242 1738.420044 279.223999 1806.310059 281.161102 14163.75 284.197937 3015.330078 299.234406 2183.040039 326.359314 2215.189941 327.202271 98857.460938 335.246307 3573.110107 373.244598 32954.488281 419.285583 14340.719727 425.276031 14035.049805 471.319397 8587.25 END IONS BEGIN IONS TITLE=CCMSLIB00016274141 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-glutamine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C23H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)26-19(16-17-20(24)27)23(31)25-18-22(29)30/h19H,2-18H2,1H3,(H2,24,27)(H,25,31)(H,26,28)(H,29,30)/t19-/m0/s1 INCHIAUX=MCKFJUHZSCCVNC-IBGZPJMESA-N PUBMED=AP_215.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274141 SCANS=1689 51.165989 1367.630005 75.497292 1600.180054 90.977341 2035.660034 97.04348 1487.310059 102.055412 2735.649902 113.071327 2797.189941 130.086563 2683.75 135.118286 1951.660034 144.080811 8351.030273 155.118362 11666.860352 156.13826 8022.700195 172.144623 2118.300049 184.170166 3811.709961 186.091949 2940.639893 187.095444 2990.98999 198.12384 24862.609375 201.159912 3597.300049 210.186493 2906.139893 244.165878 3012.850098 270.217407 3949.800049 297.881927 1854.969971 298.249176 4834.870117 350.243378 6605.819824 377.909515 1904.839966 396.283508 4231.870117 396.326141 2687.310059 453.676575 1747.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016274143 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274143 SCANS=1690 53.869678 1510.280029 55.20789 1454.319946 56.00378 1671.51001 58.488449 1373.670044 63.984211 1284.660034 71.086372 3405.679932 72.081528 7045.189941 83.568611 1401.680054 89.06031 4637.859863 91.116348 1602.560059 94.54261 1507.22998 98.0606 3771.389893 98.969704 1848.329956 99.081032 3330.429932 101.072098 1838.150024 102.055634 8804.69043 113.071297 21760.509766 116.070389 1987.109985 116.769882 1454.040039 127.086792 6324.459961 130.086426 6946.839844 133.085587 2773.280029 145.06102 7809.700195 154.134781 1482.310059 155.117889 82053.5625 168.234512 1717.069946 170.153778 15901.110352 172.144409 6144.649902 173.091919 10558.240234 185.092148 2865.129883 189.102646 1915.619995 198.123749 152819.078125 227.139008 39255.550781 231.942078 1624.530029 244.165436 52000.089844 252.207016 2841.459961 264.043793 1646.839966 270.218201 1774.689941 342.238556 55031.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016274145 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274145 SCANS=1691 55.651169 1692.140015 55.772839 1167.969971 57.481739 1397.22998 71.086342 9770.540039 72.081596 14811.330078 74.024338 2948.820068 81.473 1496.97998 84.081352 2025.280029 89.060333 1818.75 89.521751 1526.459961 95.060677 1561.0 98.060593 4743.120117 99.080902 5777.700195 101.071388 1808.400024 101.926201 1813.369995 102.055481 13514.419922 105.661324 1633.099976 113.071404 24459.990234 116.070343 2775.959961 127.086777 11393.110352 130.086227 11728.389648 130.858536 1784.619995 133.086334 3609.370117 138.091827 2654.919922 145.060776 11207.040039 155.117935 101660.546875 156.102692 2783.570068 170.153961 22630.080078 172.144455 7191.279785 173.092407 16982.279297 185.09201 4271.089844 186.917877 1701.560059 198.123734 208135.65625 227.138947 64503.589844 227.161453 2223.070068 237.442642 1904.890015 244.165497 89362.117188 252.20665 2140.580078 270.217834 2939.76001 285.308441 1852.880005 290.205627 2034.400024 316.421265 1705.540039 342.238739 84117.226562 370.279144 2211.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016274148 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_215.mzML:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274148 SCANS=1692 55.303841 1331.390015 68.853653 1738.0 71.086288 25533.910156 74.024353 3670.550049 84.081337 4692.97998 89.060081 2111.080078 98.060623 15482.730469 99.080887 13315.389648 100.112534 3515.679932 101.071579 2116.590088 102.055458 29224.710938 107.816917 1447.089966 113.07132 44595.878906 114.05497 1803.810059 116.071083 3271.219971 127.086578 4754.259766 130.086395 26644.589844 133.085907 4243.950195 144.102478 3930.350098 145.061844 1783.140015 155.105057 3567.439941 155.117859 75408.882812 156.10199 4073.51001 156.138397 112222.351562 184.885925 1614.530029 198.123749 495204.96875 199.107452 16742.710938 224.670074 1926.050049 227.138687 19487.419922 244.165451 76246.523438 253.190918 6015.310059 273.180115 9180.80957 290.207794 29860.029297 296.196899 78275.101562 299.235413 1953.430054 342.238495 75512.953125 388.142609 4962.930176 388.279816 2824.280029 391.50293 1959.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016274150 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_215.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274150 SCANS=1693 58.9669 1271.98999 62.222511 1243.869995 69.070618 9595.110352 71.049973 22397.529297 73.487892 1302.609985 80.195328 1472.430054 81.034042 1898.430054 82.065903 4751.799805 82.472191 1567.930054 84.081589 2848.350098 86.097252 4738.759766 90.055702 5692.509766 90.977402 2767.639893 98.060623 12669.389648 99.044617 192145.09375 102.055511 4631.100098 110.060539 33912.640625 110.840912 1571.119995 112.076218 23923.820312 121.105583 1346.319946 126.232536 1276.680054 129.102432 91614.898438 130.086288 2479.629883 138.127975 2283.27002 151.054947 1432.859985 158.116547 2350.110107 166.122833 9913.589844 166.984772 1659.890015 175.144302 14532.219727 181.133667 25335.859375 190.374924 1420.880005 209.128525 327008.59375 226.965149 1568.930054 227.138992 112880.007812 255.170456 20199.960938 273.124359 1783.170044 273.182312 3540.780029 294.574127 1499.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016274151 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_215.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274151 SCANS=1694 50.941601 1155.900024 50.9561 1204.040039 69.453072 1392.089966 70.006767 1364.98999 71.086304 11852.759766 73.025047 1437.349976 74.006897 1479.829956 74.024384 2759.620117 90.717041 1725.339966 92.546982 2991.469971 99.081078 2972.120117 102.895737 1482.699951 112.351593 1644.219971 120.011337 6681.299805 120.995644 9506.219727 122.027252 7868.069824 124.112534 2443.040039 151.98381 15904.330078 153.998367 3146.959961 156.138046 3458.659912 168.102356 4173.759766 172.080154 3139.909912 177.998779 1748.719971 184.094788 2450.580078 186.11232 2217.340088 195.02623 3787.810059 209.082779 3736.340088 210.074493 2407.429932 211.085419 1989.890015 212.090134 2909.100098 218.084534 89030.523438 220.099869 7515.359863 223.098526 9530.599609 224.087814 1894.199951 224.106339 16852.849609 225.090179 3376.850098 226.092255 8988.730469 236.09314 3769.629883 237.099548 6941.47998 238.105896 11173.459961 240.086517 1548.369995 241.03093 28380.130859 247.084625 1855.459961 248.090393 2585.719971 254.100037 3362.149902 262.504974 2101.370117 264.108063 3183.949951 265.090912 2391.290039 265.117218 6751.890137 266.100189 5515.040039 282.11908 3436.629883 283.126862 4424.799805 293.111053 4664.549805 303.095184 3069.800049 311.084442 5324.430176 311.122009 7597.209961 321.106415 13230.080078 339.116669 335617.375 339.176208 34103.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016274154 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274154 SCANS=1695 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274156 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274156 SCANS=1696 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274158 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36+,38-/m1/s1 INCHIAUX=ZXBDGIHUKOUKSQ-KAVYFVQBSA-N PUBMED=AP_215.mzML:scan:3529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274158 SCANS=1697 55.054989 2437.949951 69.070824 2870.969971 71.086014 5730.890137 72.045128 9079.759766 81.070427 2834.830078 86.096687 2398.889893 88.112663 16560.480469 89.116028 6458.720215 92.546822 4917.47998 95.085793 2737.0 99.083878 2192.840088 105.572777 2934.580078 111.126167 2074.209961 114.091454 2404.719971 128.107254 3008.040039 139.751205 2333.26001 142.123108 3367.139893 149.024582 2030.349976 308.294525 58516.171875 350.341095 10861.05957 351.344788 24840.179688 352.346924 26712.490234 353.352051 15428.589844 478.08313 2541.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016274160 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)20-15(22)9-8-12(18)16(23)19-13(17(24)25)10-11(2)3/h11-13H,4-10,18H2,1-3H3,(H,19,23)(H,24,25)(H,20,21,22)/t12-,13-/m0/s1 INCHIAUX=HZESAVNVORXZKW-STQMWFEESA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274160 SCANS=1698 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274162 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)20-15(22)9-8-12(18)16(23)19-13(17(24)25)10-11(2)3/h11-13H,4-10,18H2,1-3H3,(H,19,23)(H,24,25)(H,20,21,22)/t12-,13-/m0/s1 INCHIAUX=HZESAVNVORXZKW-STQMWFEESA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274162 SCANS=1699 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274164 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)42-37(34-35(2)3)39(44)41-36(4)40(45)46/h35-37H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=SGXRMCACFYVAAC-BCRBLDSWSA-N PUBMED=AP_215.mzML:scan:3529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274164 SCANS=1700 55.054989 2437.949951 69.070824 2870.969971 71.086014 5730.890137 72.045128 9079.759766 81.070427 2834.830078 86.096687 2398.889893 88.112663 16560.480469 89.116028 6458.720215 92.546822 4917.47998 95.085793 2737.0 99.083878 2192.840088 105.572777 2934.580078 111.126167 2074.209961 114.091454 2404.719971 128.107254 3008.040039 139.751205 2333.26001 142.123108 3367.139893 149.024582 2030.349976 308.294525 58516.171875 350.341095 10861.05957 351.344788 24840.179688 352.346924 26712.490234 353.352051 15428.589844 478.08313 2541.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016274166 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_215.mzML:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274166 SCANS=1701 53.70755 1218.939941 55.055038 5266.240234 57.070759 18883.089844 59.05003 1678.75 68.169746 1673.569946 69.071007 1501.540039 70.065933 2261.669922 78.626038 1490.26001 83.086113 8103.830078 85.169571 1820.790039 91.054527 1494.890015 95.085869 2018.819946 98.984573 8677.360352 101.096527 19972.480469 112.075699 1672.22998 116.071083 9256.349609 117.074463 2146.889893 124.999924 3866.48999 143.010178 7944.339844 144.070221 3139.209961 144.080872 43571.148438 149.023651 2481.23999 161.107208 2837.149902 186.185165 2023.22998 199.07309 52448.820312 202.086365 1526.339966 214.216431 4558.680176 227.200378 1991.73999 235.802094 1500.579956 243.099609 2210.189941 299.16217 10246.219727 327.214172 1950.589966 353.315765 2131.679932 381.31662 5520.680176 399.233704 50041.390625 399.379028 3537.72998 399.429352 47297.699219 415.681824 1704.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016274168 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_215.mzML:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274168 SCANS=1702 53.70755 1218.939941 55.055038 5266.240234 57.070759 18883.089844 59.05003 1678.75 68.169746 1673.569946 69.071007 1501.540039 70.065933 2261.669922 78.626038 1490.26001 83.086113 8103.830078 85.169571 1820.790039 91.054527 1494.890015 95.085869 2018.819946 98.984573 8677.360352 101.096527 19972.480469 112.075699 1672.22998 116.071083 9256.349609 117.074463 2146.889893 124.999924 3866.48999 143.010178 7944.339844 144.070221 3139.209961 144.080872 43571.148438 149.023651 2481.23999 161.107208 2837.149902 186.185165 2023.22998 199.07309 52448.820312 202.086365 1526.339966 214.216431 4558.680176 227.200378 1991.73999 235.802094 1500.579956 243.099609 2210.189941 299.16217 10246.219727 327.214172 1950.589966 353.315765 2131.679932 381.31662 5520.680176 399.233704 50041.390625 399.379028 3537.72998 399.429352 47297.699219 415.681824 1704.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016274170 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274170 SCANS=1703 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274172 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274172 SCANS=1704 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274175 PEPMASS=582.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-arginine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H51N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(39)38-33(35)36-25-20-23-28(34)31(40)37-29(32(41)42)26-27-21-17-16-18-22-27/h6-7,9-10,12-13,16-18,21-22,28-29H,2-5,8,11,14-15,19-20,23-26,34H2,1H3,(H,37,40)(H,41,42)(H3,35,36,38,39)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=TUCWOPABNVPTQZ-KIJFEONQSA-N PUBMED=AP_215.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274175 SCANS=1705 55.055191 4727.930176 59.22739 3089.340088 67.055077 21030.529297 69.070518 6355.939941 79.05497 27777.630859 81.070648 40686.871094 83.08622 9064.429688 83.433067 3507.01001 91.054733 30561.210938 91.647774 3827.879883 92.546921 8157.839844 93.070503 61293.570312 94.913483 3771.25 95.04969 46818.199219 95.086067 55339.871094 97.065453 7372.970215 105.070358 84500.210938 105.076813 6060.200195 107.05024 6205.910156 107.085953 100520.257812 109.065376 8486.839844 109.101486 42378.128906 113.060387 8731.639648 115.054848 4262.930176 117.055298 3988.959961 117.070229 26696.669922 119.085831 89394.09375 121.065109 18220.599609 121.101357 45533.199219 123.044319 24332.570312 123.080681 9658.530273 123.117119 20622.529297 125.060516 6363.27002 128.062424 4239.390137 129.055069 8853.259766 129.07048 11306.860352 131.034424 5686.669922 131.085709 73543.460938 133.065109 3801.600098 133.101273 85067.703125 135.081192 11296.490234 135.11705 45426.300781 137.095963 5428.509766 141.043671 9128.209961 141.054657 179722.03125 141.091568 17403.669922 142.07785 6101.319824 143.070175 6217.779785 143.073975 6004.740234 143.085632 56210.429688 144.081589 7430.77002 145.049744 18600.480469 145.101273 157267.578125 147.080261 5391.430176 147.116989 123317.101562 149.060196 7327.52002 149.096909 7626.22998 149.132935 23639.009766 153.091537 10808.709961 155.071228 5588.620117 155.086136 19006.650391 156.093353 8842.169922 157.101212 83433.601562 157.113235 5775.399902 159.066391 4490.27002 159.080688 6482.47998 159.116867 166556.625 161.082001 6229.72998 161.095825 6409.080078 161.13237 79016.648438 161.145004 5681.930176 163.075378 8319.160156 163.148651 8349.519531 165.091446 4133.540039 167.071472 5763.75 167.106583 8995.94043 169.086273 35843.410156 169.101639 32494.839844 170.109879 5033.930176 171.080505 6080.390137 171.102646 8660.900391 171.116669 78874.742188 173.08136 47065.488281 173.095428 7525.910156 173.132645 71990.679688 175.148239 35458.03125 181.101624 15740.429688 183.11702 36275.339844 185.096985 6223.810059 185.132126 47565.050781 187.096756 16820.449219 187.111572 5215.680176 187.148361 37191.769531 189.164322 14788.299805 193.101669 9287.759766 195.116104 20051.380859 196.125259 6250.009766 197.099365 3376.840088 197.132477 60100.738281 199.148285 113020.21875 201.128052 5412.470215 201.163834 50696.03125 203.106476 4250.810059 206.108612 6375.299805 207.118607 7033.930176 207.138748 4671.549805 208.125778 6093.279785 209.132996 18201.269531 211.113007 4383.660156 211.148224 48074.101562 213.130997 7445.140137 213.163757 168500.125 215.107635 5114.959961 215.12735 71116.382812 215.179138 48884.710938 221.132584 52618.070312 222.140945 5605.830078 223.14801 73589.859375 225.164124 35376.878906 227.10759 6848.149902 227.145142 5579.560059 227.179337 117719.8125 227.200897 6841.740234 229.122559 6562.75 229.195465 5381.890137 233.153336 5568.939941 235.148483 10878.429688 237.163788 33356.769531 239.108353 3956.409912 239.143005 20675.269531 239.179504 66509.351562 241.122955 8522.860352 241.160233 15086.910156 241.195023 61795.96875 245.154572 4621.350098 247.147461 5086.629883 249.127151 5811.529785 249.165466 23659.980469 251.142776 8427.200195 251.18042 23912.900391 253.159271 4774.609863 253.167725 6334.390137 253.194962 69130.453125 254.203461 19593.609375 255.157822 5410.470215 255.210587 41414.289062 263.179108 8853.120117 265.194855 9355.280273 267.136292 22503.310547 267.211182 27041.490234 269.154114 15962.330078 275.179749 8780.05957 279.211151 15554.169922 281.151978 7560.410156 281.226013 4897.310059 283.169739 12988.070312 285.186218 4910.22998 289.195282 8127.450195 295.168518 51578.25 295.196655 6350.200195 297.184082 21480.230469 307.189972 6032.580078 307.241791 17562.150391 309.257629 60763.359375 311.201172 13671.919922 313.180206 9366.370117 315.197632 6244.129883 321.220428 6973.930176 321.25647 31249.960938 323.202942 6410.330078 329.210754 4810.120117 331.202087 7785.160156 331.241852 156579.765625 335.198212 8091.200195 341.222015 6923.470215 347.223236 5469.330078 349.252411 57463.308594 359.234314 33784.910156 361.236908 31242.960938 367.225037 5026.060059 373.237396 9556.709961 375.25177 23249.169922 377.247284 161171.453125 387.252808 5892.419922 395.257385 11923.80957 405.2789 199940.59375 423.289459 204304.328125 427.283081 8781.75 441.2995 15979.490234 443.305054 8804.030273 469.331421 1588545.25 485.956879 4433.819824 487.34256 45641.578125 496.375977 7075.0 529.351196 17982.939453 582.407471 11599.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016274177 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-12-9-8-10-14(19)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=RSLKJEIKICVMPI-YCPHGPKFSA-N PUBMED=AP_215.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274177 SCANS=1706 52.22205 1352.25 55.145679 1223.079956 57.070961 1257.540039 72.081741 4359.120117 77.919403 1534.439941 78.162102 1381.550049 85.065643 3143.77002 87.84938 1755.77002 92.553093 2261.320068 98.061073 1626.72998 102.055603 3141.22998 113.071411 14495.94043 122.95768 1497.410034 127.086472 3381.5 130.086624 4200.169922 141.874664 1407.119995 142.122879 9740.080078 145.06131 3169.919922 153.537933 1431.420044 155.11792 30678.720703 155.129776 2178.139893 156.138748 5042.100098 173.092804 5734.569824 182.157852 1444.5 198.123734 99811.382812 199.107407 1922.089966 227.138824 19156.220703 244.165253 24027.150391 244.187683 1821.25 302.522339 1731.109985 328.223053 30200.699219 356.232544 1784.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016274178 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_215.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274178 SCANS=1707 51.023972 2537.189941 60.451099 2014.180054 62.12344 1571.22998 65.039787 2013.780029 77.039497 5881.450195 79.054771 10211.980469 88.112602 2112.830078 91.05455 13213.240234 93.070396 20076.560547 95.049744 7546.060059 102.046753 2005.199951 103.054688 143311.34375 104.063103 2253.689941 105.045029 3062.98999 107.049583 46860.539062 112.796219 2136.600098 118.065536 2848.290039 119.073563 2698.070068 120.0811 3238123.25 121.065514 2511.860107 131.049316 94849.570312 148.075439 3421.719971 149.05983 89999.320312 164.920654 2812.47998 166.086319 1713107.875 169.995712 2023.52002 170.315247 1888.880005 251.571625 2036.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016274179 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_215.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274179 SCANS=1708 66.994843 1077.290039 67.223282 1184.550049 76.385986 1373.219971 78.011917 1426.189941 188.068268 155952.921875 217.845078 1603.48999 271.404602 1673.449951 349.088318 1571.839966 376.185822 1618.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016274181 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-16(23)21-14(11-12-15(19)22)17(24)20-13(2)18(25)26/h13-14H,3-12H2,1-2H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=BEWSVWLDVBNFRL-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274181 SCANS=1709 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016274183 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_215.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274183 SCANS=1710 56.050331 1195.219971 59.20731 1294.540039 69.070747 16370.080078 72.081596 1305.959961 75.992477 1558.150024 84.04509 6492.580078 86.097092 388362.03125 94.691399 1373.219971 104.663681 1421.069946 112.039886 3319.820068 132.102051 400141.78125 140.034058 12847.919922 158.044662 28099.419922 171.040817 1394.579956 179.45871 1418.089966 218.092041 2314.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016274185 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-15(22)21-16(23)12-11-14(19)17(24)20-13(2)18(25)26/h13-14H,3-12,19H2,1-2H3,(H,20,24)(H,25,26)(H,21,22,23)/t13-,14-/m0/s1 INCHIAUX=VURQBFLOXWMPHK-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274185 SCANS=1711 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016274187 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_215.mzML:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274187 SCANS=1712 53.70755 1218.939941 55.055038 5266.240234 57.070759 18883.089844 59.05003 1678.75 68.169746 1673.569946 69.071007 1501.540039 70.065933 2261.669922 78.626038 1490.26001 83.086113 8103.830078 85.169571 1820.790039 91.054527 1494.890015 95.085869 2018.819946 98.984573 8677.360352 101.096527 19972.480469 112.075699 1672.22998 116.071083 9256.349609 117.074463 2146.889893 124.999924 3866.48999 143.010178 7944.339844 144.070221 3139.209961 144.080872 43571.148438 149.023651 2481.23999 161.107208 2837.149902 186.185165 2023.22998 199.07309 52448.820312 202.086365 1526.339966 214.216431 4558.680176 227.200378 1991.73999 235.802094 1500.579956 243.099609 2210.189941 299.16217 10246.219727 327.214172 1950.589966 353.315765 2131.679932 381.31662 5520.680176 399.233704 50041.390625 399.379028 3537.72998 399.429352 47297.699219 415.681824 1704.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016274190 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_215.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274190 SCANS=1713 52.625221 1352.920044 56.53265 1234.040039 57.283569 1358.800049 69.25602 1397.599976 71.086327 42097.039062 91.049927 1764.25 91.054718 11253.580078 92.553841 2659.139893 93.070511 28724.990234 95.049522 6353.52002 96.947411 1424.369995 99.081001 8618.030273 103.054604 18173.039062 105.045067 1660.910034 116.10775 1762.930054 121.065033 374226.125 138.091461 41393.550781 142.123535 2003.910034 144.138321 2544.01001 149.096115 17873.480469 165.570724 1465.540039 172.372757 1459.619995 182.081238 5592.0 193.08577 85045.476562 201.869431 1504.359985 205.10173 1874.560059 210.112396 105690.671875 233.259903 2114.629883 236.164246 25774.560547 264.195618 38807.859375 266.546387 1838.47998 280.154205 36621.320312 304.953125 1673.199951 308.185394 364432.0 325.330811 3845.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016274192 PEPMASS=582.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-arginine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H51N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(39)37-28(23-20-25-36-33(34)35)31(40)38-29(32(41)42)26-27-21-17-16-18-22-27/h6-7,9-10,12-13,16-18,21-22,28-29H,2-5,8,11,14-15,19-20,23-26H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H4,34,35,36)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=VOFAKMQYOSWZSU-KIJFEONQSA-N PUBMED=AP_215.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274192 SCANS=1714 55.055191 4727.930176 59.22739 3089.340088 67.055077 21030.529297 69.070518 6355.939941 79.05497 27777.630859 81.070648 40686.871094 83.08622 9064.429688 83.433067 3507.01001 91.054733 30561.210938 91.647774 3827.879883 92.546921 8157.839844 93.070503 61293.570312 94.913483 3771.25 95.04969 46818.199219 95.086067 55339.871094 97.065453 7372.970215 105.070358 84500.210938 105.076813 6060.200195 107.05024 6205.910156 107.085953 100520.257812 109.065376 8486.839844 109.101486 42378.128906 113.060387 8731.639648 115.054848 4262.930176 117.055298 3988.959961 117.070229 26696.669922 119.085831 89394.09375 121.065109 18220.599609 121.101357 45533.199219 123.044319 24332.570312 123.080681 9658.530273 123.117119 20622.529297 125.060516 6363.27002 128.062424 4239.390137 129.055069 8853.259766 129.07048 11306.860352 131.034424 5686.669922 131.085709 73543.460938 133.065109 3801.600098 133.101273 85067.703125 135.081192 11296.490234 135.11705 45426.300781 137.095963 5428.509766 141.043671 9128.209961 141.054657 179722.03125 141.091568 17403.669922 142.07785 6101.319824 143.070175 6217.779785 143.073975 6004.740234 143.085632 56210.429688 144.081589 7430.77002 145.049744 18600.480469 145.101273 157267.578125 147.080261 5391.430176 147.116989 123317.101562 149.060196 7327.52002 149.096909 7626.22998 149.132935 23639.009766 153.091537 10808.709961 155.071228 5588.620117 155.086136 19006.650391 156.093353 8842.169922 157.101212 83433.601562 157.113235 5775.399902 159.066391 4490.27002 159.080688 6482.47998 159.116867 166556.625 161.082001 6229.72998 161.095825 6409.080078 161.13237 79016.648438 161.145004 5681.930176 163.075378 8319.160156 163.148651 8349.519531 165.091446 4133.540039 167.071472 5763.75 167.106583 8995.94043 169.086273 35843.410156 169.101639 32494.839844 170.109879 5033.930176 171.080505 6080.390137 171.102646 8660.900391 171.116669 78874.742188 173.08136 47065.488281 173.095428 7525.910156 173.132645 71990.679688 175.148239 35458.03125 181.101624 15740.429688 183.11702 36275.339844 185.096985 6223.810059 185.132126 47565.050781 187.096756 16820.449219 187.111572 5215.680176 187.148361 37191.769531 189.164322 14788.299805 193.101669 9287.759766 195.116104 20051.380859 196.125259 6250.009766 197.099365 3376.840088 197.132477 60100.738281 199.148285 113020.21875 201.128052 5412.470215 201.163834 50696.03125 203.106476 4250.810059 206.108612 6375.299805 207.118607 7033.930176 207.138748 4671.549805 208.125778 6093.279785 209.132996 18201.269531 211.113007 4383.660156 211.148224 48074.101562 213.130997 7445.140137 213.163757 168500.125 215.107635 5114.959961 215.12735 71116.382812 215.179138 48884.710938 221.132584 52618.070312 222.140945 5605.830078 223.14801 73589.859375 225.164124 35376.878906 227.10759 6848.149902 227.145142 5579.560059 227.179337 117719.8125 227.200897 6841.740234 229.122559 6562.75 229.195465 5381.890137 233.153336 5568.939941 235.148483 10878.429688 237.163788 33356.769531 239.108353 3956.409912 239.143005 20675.269531 239.179504 66509.351562 241.122955 8522.860352 241.160233 15086.910156 241.195023 61795.96875 245.154572 4621.350098 247.147461 5086.629883 249.127151 5811.529785 249.165466 23659.980469 251.142776 8427.200195 251.18042 23912.900391 253.159271 4774.609863 253.167725 6334.390137 253.194962 69130.453125 254.203461 19593.609375 255.157822 5410.470215 255.210587 41414.289062 263.179108 8853.120117 265.194855 9355.280273 267.136292 22503.310547 267.211182 27041.490234 269.154114 15962.330078 275.179749 8780.05957 279.211151 15554.169922 281.151978 7560.410156 281.226013 4897.310059 283.169739 12988.070312 285.186218 4910.22998 289.195282 8127.450195 295.168518 51578.25 295.196655 6350.200195 297.184082 21480.230469 307.189972 6032.580078 307.241791 17562.150391 309.257629 60763.359375 311.201172 13671.919922 313.180206 9366.370117 315.197632 6244.129883 321.220428 6973.930176 321.25647 31249.960938 323.202942 6410.330078 329.210754 4810.120117 331.202087 7785.160156 331.241852 156579.765625 335.198212 8091.200195 341.222015 6923.470215 347.223236 5469.330078 349.252411 57463.308594 359.234314 33784.910156 361.236908 31242.960938 367.225037 5026.060059 373.237396 9556.709961 375.25177 23249.169922 377.247284 161171.453125 387.252808 5892.419922 395.257385 11923.80957 405.2789 199940.59375 423.289459 204304.328125 427.283081 8781.75 441.2995 15979.490234 443.305054 8804.030273 469.331421 1588545.25 485.956879 4433.819824 487.34256 45641.578125 496.375977 7075.0 529.351196 17982.939453 582.407471 11599.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016274194 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-14(19(26)27)13-16(20)23/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=ZQXZYINCLWDLMI-GJZGRUSLSA-N PUBMED=AP_215.mzML:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274194 SCANS=1715 58.474369 1319.050049 60.69136 1286.939941 65.511299 1266.599976 80.855209 1485.400024 87.313797 1705.099976 98.060959 3118.469971 102.055634 4853.169922 103.728409 1427.280029 113.071259 12151.860352 127.087387 1699.420044 130.086746 3524.52002 144.834122 1442.189941 145.060959 2392.159912 155.118057 34226.96875 166.122681 10965.169922 172.144287 2416.939941 173.092743 3553.409912 182.150543 1665.790039 193.976334 1747.890015 198.12381 53550.558594 210.560898 1638.849976 227.138916 20636.380859 244.165192 10078.219727 287.632355 1574.880005 292.165283 1899.52002 329.673645 1785.920044 338.207214 21938.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016274196 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-12(8-9-14(18)21)16(23)20-13(17(24)25)10-11(2)3/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=YMNZDEWRKJEVHE-STQMWFEESA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274196 SCANS=1716 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274198 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-12(8-9-14(18)21)16(23)20-13(17(24)25)10-11(2)3/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=YMNZDEWRKJEVHE-STQMWFEESA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274198 SCANS=1717 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274200 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12+,15-/m1/s1 INCHIAUX=AUYUMQJCRDMSRU-UKAJUAJCSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274200 SCANS=1718 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274202 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12+,15-/m1/s1 INCHIAUX=AUYUMQJCRDMSRU-UKAJUAJCSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274202 SCANS=1719 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274204 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_215.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274204 SCANS=1720 53.12994 1134.170044 62.40205 1132.550049 76.098877 1487.689941 86.09713 24009.570312 91.054893 10385.669922 94.772911 1386.530029 95.049911 3162.659912 114.808487 1281.869995 119.049347 24205.460938 123.044289 35876.5 132.102127 23204.849609 136.075729 127519.726562 144.014267 6338.810059 144.081116 1529.569946 144.998077 3479.98999 147.044037 15797.19043 165.054672 115473.898438 180.065689 1573.939941 182.081238 111676.921875 214.091553 2061.76001 240.233353 3067.969971 268.264221 3076.899902 277.638641 1682.670044 290.384308 1581.280029 334.535217 1543.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016274206 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274206 SCANS=1721 61.36647 1330.27002 71.04982 2546.959961 72.397209 1314.72998 82.736748 1644.469971 89.03933 3695.179932 92.553421 3406.790039 95.060722 3960.149902 97.153343 1427.420044 98.0606 4502.859863 99.044678 16790.880859 112.086594 2136.040039 113.090019 1643.900024 116.049667 4609.399902 116.071091 14565.200195 118.065109 7267.919922 134.059799 6255.149902 135.025162 1438.119995 144.04454 91738.179688 149.046814 2174.669922 162.055405 16620.859375 166.122787 3494.169922 184.405945 1661.170044 188.034256 419504.40625 197.164276 2532.530029 206.04509 2867.840088 216.065521 305764.84375 234.075943 73035.921875 236.626404 1892.130005 238.21608 3345.300049 255.243561 2338.25 283.348358 1747.619995 296.23053 1851.300049 349.24585 228705.953125 349.282471 20720.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016274208 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_215.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274208 SCANS=1722 52.625221 1352.920044 56.53265 1234.040039 57.283569 1358.800049 69.25602 1397.599976 71.086327 42097.039062 91.049927 1764.25 91.054718 11253.580078 92.553841 2659.139893 93.070511 28724.990234 95.049522 6353.52002 96.947411 1424.369995 99.081001 8618.030273 103.054604 18173.039062 105.045067 1660.910034 116.10775 1762.930054 121.065033 374226.125 138.091461 41393.550781 142.123535 2003.910034 144.138321 2544.01001 149.096115 17873.480469 165.570724 1465.540039 172.372757 1459.619995 182.081238 5592.0 193.08577 85045.476562 201.869431 1504.359985 205.10173 1874.560059 210.112396 105690.671875 233.259903 2114.629883 236.164246 25774.560547 264.195618 38807.859375 266.546387 1838.47998 280.154205 36621.320312 304.953125 1673.199951 308.185394 364432.0 325.330811 3845.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016274211 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RPOUVTNYHXCBFC-TYNCELHUSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274211 SCANS=1723 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274213 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RPOUVTNYHXCBFC-TYNCELHUSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274213 SCANS=1724 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274215 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274215 SCANS=1725 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274217 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274217 SCANS=1726 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274219 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)21-14(13-16(20)23)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,24)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=GHAGZMNQPDGDPZ-GJZGRUSLSA-N PUBMED=AP_215.mzML:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274219 SCANS=1727 58.474369 1319.050049 60.69136 1286.939941 65.511299 1266.599976 80.855209 1485.400024 87.313797 1705.099976 98.060959 3118.469971 102.055634 4853.169922 103.728409 1427.280029 113.071259 12151.860352 127.087387 1699.420044 130.086746 3524.52002 144.834122 1442.189941 145.060959 2392.159912 155.118057 34226.96875 166.122681 10965.169922 172.144287 2416.939941 173.092743 3553.409912 182.150543 1665.790039 193.976334 1747.890015 198.12381 53550.558594 210.560898 1638.849976 227.138916 20636.380859 244.165192 10078.219727 287.632355 1574.880005 292.165283 1899.52002 329.673645 1785.920044 338.207214 21938.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016274221 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274221 SCANS=1728 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016274223 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-alanine_L-asparagine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-11-15(22)20-13(2)17(24)21-16(23)12-14(19)18(25)26/h13-14H,3-12,19H2,1-2H3,(H,20,22)(H,25,26)(H,21,23,24)/t13-,14-/m0/s1 INCHIAUX=XELUQRRZSWXBOU-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274223 SCANS=1729 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016274225 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274225 SCANS=1730 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274227 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274227 SCANS=1731 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274228 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274228 SCANS=1732 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274230 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274230 SCANS=1733 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274232 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274232 SCANS=1734 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274234 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274234 SCANS=1735 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274236 PEPMASS=598.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-arginine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H51N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(40)38-33(35)36-24-17-18-28(34)31(41)37-29(32(42)43)25-26-20-22-27(39)23-21-26/h6-7,9-10,12-13,20-23,28-29,39H,2-5,8,11,14-19,24-25,34H2,1H3,(H,37,41)(H,42,43)(H3,35,36,38,40)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=QISLRJINYNBOKJ-KIJFEONQSA-N PUBMED=AP_215.mzML:scan:3061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274236 SCANS=1736 62.788059 1907.630005 63.425152 1851.900024 67.055054 3604.060059 68.285683 2049.449951 79.054901 3682.719971 81.070503 7723.640137 86.096893 3862.959961 91.054733 4619.799805 93.070351 8490.400391 95.049652 5189.890137 95.086113 9528.669922 105.07019 10553.299805 107.086037 14748.669922 109.101387 8030.75 119.085693 10675.879883 121.065018 3384.52002 121.101242 7949.390137 123.044609 3293.060059 127.0755 4877.120117 129.102356 2586.469971 131.085922 11692.139648 133.1017 10491.519531 135.116745 5584.680176 141.054764 25267.660156 143.085709 8111.879883 144.044464 23510.550781 144.080902 16600.929688 145.049805 5551.089844 145.101227 21915.240234 146.104355 2514.899902 147.116959 20472.029297 149.132538 3367.639893 155.070404 6524.899902 155.085083 2215.600098 157.101074 10715.730469 159.116974 26389.009766 159.759949 2431.909912 161.107513 3650.98999 161.132584 14527.830078 162.054535 3016.399902 169.102051 3614.52002 171.116959 9956.459961 173.131927 9919.419922 175.112503 3161.909912 175.14801 7002.75 183.116806 3696.97998 185.132843 7824.430176 187.097 12497.879883 187.148743 3878.879883 188.034271 68002.40625 189.164352 3363.439941 197.132751 7951.359863 199.148239 19601.570312 201.164124 7590.77002 209.133148 3493.310059 211.147903 7222.450195 213.164368 24416.740234 215.179504 8495.320312 216.065598 22173.699219 221.132614 6133.72998 222.637589 2278.120117 223.148712 6419.009766 225.163681 3813.969971 227.179596 14645.009766 239.143845 2848.060059 239.178848 10460.94043 241.194809 7803.799805 251.608887 2516.98999 253.196548 3108.590088 254.202576 4671.02002 255.208374 3590.75 267.13736 3623.040039 267.210724 3596.820068 269.153595 3049.550049 281.152039 3959.22998 309.257782 12349.769531 318.180695 7671.620117 321.260681 2399.459961 331.189667 5115.080078 331.242065 8707.299805 333.204407 4009.209961 335.205902 2765.77002 341.284302 7560.069824 347.223206 3082.860107 349.251984 5940.009766 359.227478 2675.02002 377.24765 5376.410156 391.262054 10611.419922 391.332977 6504.100098 409.2742 19079.679688 427.284363 2637.659912 441.300018 222115.875 455.318726 2792.540039 456.319366 26108.150391 459.307587 12740.469727 501.19397 2510.570068 506.434631 2405.5 580.40802 6584.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016274238 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_215.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274238 SCANS=1737 58.270828 1530.079956 59.23011 1467.790039 65.039551 3016.610107 72.081322 2083.419922 73.70932 1556.459961 77.039467 2487.610107 83.611931 1526.390015 84.081528 10539.040039 86.097153 11618.030273 90.352348 1680.76001 91.054817 59242.28125 92.553528 1804.859985 95.049713 25284.359375 103.054703 3250.469971 104.376762 1609.119995 107.049759 5195.600098 109.065529 2527.820068 118.065376 2511.439941 119.049431 131496.328125 121.065323 6158.209961 123.044273 202760.921875 130.086166 2469.649902 132.102081 1840.819946 136.07576 638378.0 137.059235 2829.070068 147.044067 94467.0625 147.112946 3736.590088 149.023041 2611.98999 158.026489 2598.22998 160.075424 2800.129883 162.091827 2337.610107 165.054688 577313.125 172.075592 5071.560059 176.037155 2654.25 182.081223 577544.375 188.037003 2691.070068 189.102661 2162.159912 200.070648 5123.060059 204.031586 4373.600098 217.096375 3305.419922 232.027557 2671.439941 289.120728 7038.240234 299.103821 4161.290039 317.116302 21519.830078 346.175323 8212.290039 363.202972 9685.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016274240 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_215.mzML:scan:2167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274240 SCANS=1738 56.50296 1254.079956 57.332241 1324.410034 65.421341 1467.619995 66.52504 1298.52002 81.700974 1301.589966 91.526688 1401.98999 103.749603 1396.339966 115.054588 4912.370117 117.057426 3623.399902 131.073349 2986.280029 131.246506 1442.589966 132.081024 12839.790039 141.88765 1689.040039 142.065445 2825.810059 143.073486 1869.410034 146.059845 2418.580078 148.075745 5642.0 158.059784 3250.469971 159.067642 9631.230469 160.075668 117579.578125 175.086487 7238.279785 185.071136 2582.77002 188.106934 15983.599609 202.073715 5420.52002 203.081543 84604.203125 231.112747 14635.55957 232.096771 48643.679688 267.757874 1690.819946 275.102844 16914.640625 329.203522 1606.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016274242 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-12(17(24)25)6-7-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CPWICNQKRQJXCG-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274242 SCANS=1739 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274245 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-12(17(24)25)6-7-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CPWICNQKRQJXCG-SPOOISQMSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274245 SCANS=1740 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274247 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_215.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274247 SCANS=1741 52.625221 1352.920044 56.53265 1234.040039 57.283569 1358.800049 69.25602 1397.599976 71.086327 42097.039062 91.049927 1764.25 91.054718 11253.580078 92.553841 2659.139893 93.070511 28724.990234 95.049522 6353.52002 96.947411 1424.369995 99.081001 8618.030273 103.054604 18173.039062 105.045067 1660.910034 116.10775 1762.930054 121.065033 374226.125 138.091461 41393.550781 142.123535 2003.910034 144.138321 2544.01001 149.096115 17873.480469 165.570724 1465.540039 172.372757 1459.619995 182.081238 5592.0 193.08577 85045.476562 201.869431 1504.359985 205.10173 1874.560059 210.112396 105690.671875 233.259903 2114.629883 236.164246 25774.560547 264.195618 38807.859375 266.546387 1838.47998 280.154205 36621.320312 304.953125 1673.199951 308.185394 364432.0 325.330811 3845.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016274249 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_215.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274249 SCANS=1742 50.941601 1155.900024 50.9561 1204.040039 69.453072 1392.089966 70.006767 1364.98999 71.086304 11852.759766 73.025047 1437.349976 74.006897 1479.829956 74.024384 2759.620117 90.717041 1725.339966 92.546982 2991.469971 99.081078 2972.120117 102.895737 1482.699951 112.351593 1644.219971 120.011337 6681.299805 120.995644 9506.219727 122.027252 7868.069824 124.112534 2443.040039 151.98381 15904.330078 153.998367 3146.959961 156.138046 3458.659912 168.102356 4173.759766 172.080154 3139.909912 177.998779 1748.719971 184.094788 2450.580078 186.11232 2217.340088 195.02623 3787.810059 209.082779 3736.340088 210.074493 2407.429932 211.085419 1989.890015 212.090134 2909.100098 218.084534 89030.523438 220.099869 7515.359863 223.098526 9530.599609 224.087814 1894.199951 224.106339 16852.849609 225.090179 3376.850098 226.092255 8988.730469 236.09314 3769.629883 237.099548 6941.47998 238.105896 11173.459961 240.086517 1548.369995 241.03093 28380.130859 247.084625 1855.459961 248.090393 2585.719971 254.100037 3362.149902 262.504974 2101.370117 264.108063 3183.949951 265.090912 2391.290039 265.117218 6751.890137 266.100189 5515.040039 282.11908 3436.629883 283.126862 4424.799805 293.111053 4664.549805 303.095184 3069.800049 311.084442 5324.430176 311.122009 7597.209961 321.106415 13230.080078 339.116669 335617.375 339.176208 34103.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016274251 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274251 SCANS=1743 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274253 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274253 SCANS=1744 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274255 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_215.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274255 SCANS=1745 50.52372 1286.699951 55.055191 2601.719971 56.05035 5779.529785 58.065868 4032.959961 68.050323 2987.879883 69.034233 3599.02002 69.07061 1588.300049 70.065933 52908.03125 72.081596 16528.679688 74.024483 27552.609375 81.070518 3607.449951 82.065758 2278.709961 83.835007 1356.719971 84.044746 2389.689941 84.081459 18622.839844 85.065376 1734.569946 93.070374 2414.300049 95.073227 1682.410034 96.044884 5021.569824 96.081169 5403.75 98.060692 12377.679688 98.091087 2058.090088 98.096931 26177.599609 100.11277 8914.69043 102.05542 59461.890625 108.081047 4435.879883 110.09684 120128.820312 112.075859 2194.52002 114.055397 17048.779297 116.070953 122527.359375 124.07592 3135.159912 126.968483 1802.72998 127.051598 1582.01001 128.07074 26740.339844 129.065811 4375.160156 130.086655 9762.299805 130.094635 1346.73999 133.870209 1445.26001 136.075836 3074.830078 138.127701 4686.939941 142.086319 178253.859375 144.101959 206569.875 146.044998 8745.30957 153.10228 98879.257812 154.086426 17699.550781 156.102524 2031.319946 160.076019 1905.349976 170.154388 2656.570068 174.075989 13850.320312 179.08136 42672.21875 181.133545 17325.769531 182.117416 51496.699219 197.092239 8562.070312 199.144012 44506.628906 202.107559 9745.419922 223.143158 2101.47998 224.146912 2579.540039 225.123383 153936.140625 225.1483 9683.089844 227.175049 5164.040039 243.135284 2143.860107 271.165131 320573.125 276.90274 1530.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016274257 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_215.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274257 SCANS=1746 57.070831 1526.319946 60.1175 1027.02002 70.065781 7005.160156 72.045143 2447.570068 72.081757 1950.27002 74.024353 4508.620117 78.094078 1354.339966 79.160767 1212.359985 84.081581 1929.75 85.447929 1156.099976 86.097153 10649.849609 92.547623 2625.540039 97.065376 2312.620117 97.166107 1225.160034 98.096741 2805.560059 102.055443 5998.600098 110.096863 12383.0 114.055199 2590.280029 116.070908 13702.660156 127.112648 1522.430054 128.07077 2876.26001 128.106934 14702.0 142.086411 20278.369141 144.101913 25531.869141 145.133652 35836.371094 153.102402 11837.44043 154.086411 2003.189941 170.154007 5275.129883 179.0811 4351.830078 181.133835 2028.859985 182.117432 6914.310059 199.144455 4478.640137 212.202271 2367.790039 225.123535 20544.660156 225.15921 3308.469971 240.232117 2057.449951 271.165253 42162.699219 271.23819 12471.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016274259 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-30(28-37)32(39)36-29(33(40)41)25-23-24-27-34/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=ZUGZYYWVFDGAGD-KYJUHHDHSA-N PUBMED=AP_215.mzML:scan:3438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274259 SCANS=1747 62.788132 1784.579956 67.561981 2134.290039 82.524513 1885.290039 84.068443 1783.189941 98.060333 5771.640137 113.071404 16913.640625 117.521896 1933.050049 121.09787 1860.0 155.117828 20862.820312 194.583115 2078.530029 198.123749 129989.039062 199.107941 5937.049805 227.13913 8632.179688 244.16539 13405.44043 352.35614 21915.189453 538.457947 13949.370117 565.289185 2195.75 584.499817 8996.959961 588.892822 2354.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016274261 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-13(21)9-8-12(18)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-,11?,12-,14-/m0/s1 INCHIAUX=ALKVKDSZTGSIJA-XVXXKJFYSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274261 SCANS=1748 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274263 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-13(21)9-8-12(18)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-,11?,12-,14-/m0/s1 INCHIAUX=ALKVKDSZTGSIJA-XVXXKJFYSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274263 SCANS=1749 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274265 PEPMASS=556.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-27(23-21-22-25-32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=XBCBPHBXHFVERD-NSOVKSMOSA-N PUBMED=AP_215.mzML:scan:3317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274265 SCANS=1750 51.45023 1509.920044 53.925999 1519.22998 59.589729 1682.540039 64.18251 1614.199951 66.750076 1506.209961 74.027939 1824.640015 77.938759 2022.819946 109.533958 1781.98999 113.071327 1808.609985 120.275848 1776.339966 121.372017 1861.400024 134.815811 1811.359985 144.080963 3192.199951 155.117798 3609.320068 157.495041 1940.47998 198.123856 20759.580078 287.566711 2197.590088 297.939301 1759.579956 324.325531 4617.439941 334.280457 1911.98999 389.903992 2049.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016274268 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(20-15(22)8-7-12(3)21)16(23)19-9-5-4-6-13(18)17(24)25/h11,13-14H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=ZKIZPIBHYJZJCL-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274268 SCANS=1751 69.034271 19733.910156 74.024406 1790.140015 77.251137 1379.699951 83.164391 1368.119995 84.081581 1746.290039 98.060341 5093.200195 99.713737 1712.050049 102.055367 5060.410156 113.071182 12612.290039 126.073997 1336.619995 130.086273 7381.189941 130.100098 1456.469971 140.106873 21691.0 153.102585 2270.679932 155.117874 39158.46875 155.129974 2932.669922 180.113022 7843.910156 210.817734 1930.030029 222.159912 9312.820312 227.139099 24274.769531 235.876007 1820.25 240.170685 4174.709961 243.096451 1661.72998 266.149719 28779.029297 312.19162 39488.710938 323.946655 1854.319946 361.245239 1660.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274270 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(20-15(22)8-7-12(3)21)16(23)19-9-5-4-6-13(18)17(24)25/h11,13-14H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=ZKIZPIBHYJZJCL-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274270 SCANS=1752 54.24231 1188.219971 58.531239 1357.02002 69.034363 49301.628906 82.122047 1431.329956 83.94133 1437.48999 89.961937 1355.569946 95.741043 1439.160034 98.060661 11303.94043 102.874046 1247.25 113.071877 4708.430176 116.071678 2057.22998 126.091553 60254.351562 126.100487 3457.169922 144.102264 2828.830078 150.249634 1491.920044 153.10379 1853.439941 155.118057 11245.580078 169.098175 6232.160156 185.173859 1741.569946 188.197128 1902.73999 198.123505 22091.919922 199.108765 4287.069824 210.124466 5215.810059 223.146149 1747.380005 226.15686 1694.890015 227.140732 4895.609863 241.319534 1511.089966 266.149933 132399.921875 284.160187 2003.060059 312.19162 57648.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016274272 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-alanine_L-glutamine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-15(22)20-13(2)17(24)21-16(23)12-11-14(19)18(25)26/h13-14H,3-12,19H2,1-2H3,(H,20,22)(H,25,26)(H,21,23,24)/t13-,14-/m0/s1 INCHIAUX=HKOLKBSHSVAPIJ-KBPBESRZSA-N PUBMED=AP_215.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274272 SCANS=1753 55.055271 4014.360107 55.347641 1310.219971 68.489616 1191.060059 71.645264 1180.25 73.906914 1862.349976 79.584373 1392.780029 81.415833 1338.369995 83.049843 45249.28125 98.06041 2167.600098 102.055862 5023.560059 104.947273 1576.900024 130.087341 4552.399902 155.010071 1380.800049 155.118088 2448.340088 157.119019 1578.859985 197.04483 1519.890015 198.123596 26493.800781 237.159164 7602.330078 244.164841 7490.689941 255.303116 1593.349976 280.16571 83965.898438 282.590088 1556.790039 283.202515 2101.439941 290.207581 2414.149902 326.207153 10719.860352 347.031586 1720.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016274274 PEPMASS=444.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-19(14-11-12-16-24)22(29)26-20(17-27)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=FCEGBSOYUGTGOF-PMACEKPBSA-N PUBMED=AP_215.mzML:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274274 SCANS=1754 50.680481 1315.5 51.562 1463.569946 52.503059 1332.02002 61.441269 1592.709961 70.263657 1734.170044 73.867393 1546.98999 82.744362 1484.339966 92.546593 3427.649902 94.112511 1551.97998 98.059837 1898.150024 113.071068 2458.459961 121.065247 2097.080078 130.086105 2204.300049 140.385986 1717.550049 144.080841 20005.990234 145.08429 1697.859985 155.11795 5320.060059 164.367294 1583.680054 176.108398 1464.079956 183.220139 1731.439941 186.09108 13213.790039 198.123825 26911.390625 199.520218 1860.430054 212.200974 4176.700195 230.36821 1827.060059 244.165527 6177.910156 290.205505 2168.360107 346.188965 1870.849976 352.262268 8666.669922 398.299622 2323.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016274276 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_215.mzML:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274276 SCANS=1755 50.016258 3935.699951 51.024151 2921.399902 53.039558 7783.189941 55.018749 4125.970215 55.46331 3353.77002 62.629131 3535.530029 77.035683 3731.330078 77.039719 16453.619141 79.054657 5283.450195 85.792839 3371.320068 86.097359 5025.640137 91.05484 169855.46875 93.070488 423313.90625 95.049683 73643.679688 103.054718 254352.0625 105.044907 22310.070312 105.070183 7102.620117 107.049538 8312.889648 118.065353 7859.089844 119.049637 27446.279297 120.057083 6859.459961 121.065117 5958205.5 135.04425 26581.289062 135.067795 4023.429932 136.076172 7383.459961 146.06015 101990.210938 146.071304 6881.970215 147.044159 25142.820312 147.080414 6976.27002 149.096268 312680.15625 163.06279 15842.799805 163.07579 6178.560059 164.070618 2495556.5 165.054733 133392.140625 174.064499 4978.959961 174.09137 10047.69043 192.101868 225651.421875 193.086044 720513.0625 201.196762 10195.650391 208.060516 417358.3125 210.113998 4909.290039 226.07132 22062.189453 236.091751 3991915.75 238.14357 6070.169922 254.103073 18425.400391 282.133789 86460.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016274278 PEPMASS=307.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_215.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274278 SCANS=1756 52.997749 1252.97998 56.050442 22147.240234 61.011551 16991.669922 63.67075 1210.22998 72.081902 2018.089966 74.024391 2679.98999 74.060783 2687.209961 78.962463 1250.869995 81.115646 1285.160034 84.045052 2356.97998 84.081284 3759.530029 86.097069 5499.319824 87.026962 4839.600098 92.548157 1575.920044 102.049004 1871.02002 102.055473 23843.630859 104.053322 143573.6875 104.784187 1381.76001 112.112442 3046.350098 117.162079 1471.199951 129.138779 1655.72998 132.101822 3129.169922 133.031906 172565.546875 140.034088 2380.360107 150.058426 356421.15625 152.101166 2473.649902 158.044632 3368.389893 168.059113 5392.990234 186.069138 3630.590088 212.059219 2499.070068 238.038284 3404.179932 256.049622 6234.52002 258.095306 1592.150024 266.037018 1762.550049 288.661743 1430.219971 307.163269 1684.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016274280 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_215.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274280 SCANS=1757 56.050331 1195.219971 59.20731 1294.540039 69.070747 16370.080078 72.081596 1305.959961 75.992477 1558.150024 84.04509 6492.580078 86.097092 388362.03125 94.691399 1373.219971 104.663681 1421.069946 112.039886 3319.820068 132.102051 400141.78125 140.034058 12847.919922 158.044662 28099.419922 171.040817 1394.579956 179.45871 1418.089966 218.092041 2314.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016274282 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(6-4-5-9-18)19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LMVNBPXNSSWKRI-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274282 SCANS=1758 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274285 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(6-4-5-9-18)19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LMVNBPXNSSWKRI-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274285 SCANS=1759 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274287 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274287 SCANS=1760 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274289 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_201.mzML:scan:3521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274289 SCANS=1761 50.040642 1848.77002 50.988171 1793.77002 63.400841 2116.27002 66.565376 2129.77002 67.400627 2313.830078 72.045128 6333.129883 74.097122 12501.379883 88.112556 2477.47998 92.545998 4280.680176 95.086128 2008.680054 97.372452 2341.290039 100.076172 24083.880859 109.112671 2512.899902 142.122498 6797.080078 156.138748 5769.109863 170.154007 4268.080078 214.370316 2517.780029 240.232574 2931.280029 242.24646 3872.139893 336.325806 151005.765625 350.340302 7961.040039 419.702576 2772.530029 438.466095 4851.160156 516.619019 3510.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016274291 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12-,15-/m0/s1 INCHIAUX=AUYUMQJCRDMSRU-IMBDAFASSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274291 SCANS=1762 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274293 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12-,15-/m0/s1 INCHIAUX=AUYUMQJCRDMSRU-IMBDAFASSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274293 SCANS=1763 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274295 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-proline (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-4-6-9-13(19)17-14(11(3)5-2)15(20)18-10-7-8-12(18)16(21)22/h6,9,11-12,14H,4-5,7-8,10H2,1-3H3,(H,17,19)(H,21,22)/b9-6+/t11-,12-,14-/m0/s1 INCHIAUX=SHHQZBXYNAJXHF-NFJBAMSLSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274295 SCANS=1764 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274297 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_201.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274297 SCANS=1765 70.065941 130661.703125 74.024361 3837.030029 77.996048 1331.380005 86.096863 2726.219971 90.055458 7880.589844 91.058907 2828.540039 102.128166 1837.630005 111.833214 1398.170044 112.112541 2315.27002 116.070953 586415.4375 122.027046 6732.680176 130.065125 2171.919922 140.670807 1376.52002 151.98349 6069.620117 157.812515 1602.5 172.060776 1793.060059 232.026138 2424.530029 245.150085 1480.119995 273.003693 1907.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016274299 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274299 SCANS=1766 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274301 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_201.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274301 SCANS=1767 51.691078 1090.439941 51.98716 1285.640015 69.070686 23492.060547 72.081451 1281.180054 75.168533 1257.51001 84.045128 5382.839844 86.097076 530666.25 101.089897 1450.26001 112.039787 4278.799805 129.747406 1675.930054 130.050156 2099.050049 132.10202 560796.8125 140.034119 16404.560547 158.044876 33708.308594 218.091263 2940.350098 289.199615 1909.839966 309.110565 1657.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016274304 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)19-12(9-10-13(18)21)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=MXDYMVKZHXHHJH-HUBLWGQQSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274304 SCANS=1768 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274306 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)19-12(9-10-13(18)21)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=MXDYMVKZHXHHJH-HUBLWGQQSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274306 SCANS=1769 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274308 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274308 SCANS=1770 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016274310 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274310 SCANS=1771 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274312 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_201.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274312 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274312 SCANS=1772 70.065941 130661.703125 74.024361 3837.030029 77.996048 1331.380005 86.096863 2726.219971 90.055458 7880.589844 91.058907 2828.540039 102.128166 1837.630005 111.833214 1398.170044 112.112541 2315.27002 116.070953 586415.4375 122.027046 6732.680176 130.065125 2171.919922 140.670807 1376.52002 151.98349 6069.620117 157.812515 1602.5 172.060776 1793.060059 232.026138 2424.530029 245.150085 1480.119995 273.003693 1907.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016274314 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274314 SCANS=1773 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274316 PEPMASS=408.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-14(18(27)28)8-5-10-22-19(20)21/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=WBWLTXHCQMSSHK-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274316 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274316 SCANS=1774 62.422958 1500.079956 69.034187 4259.310059 80.920303 1468.530029 87.044434 2551.929932 115.075127 1989.319946 133.085648 2061.860107 155.07019 2077.310059 224.068039 1573.26001 321.122223 3796.560059 390.215118 4699.799805 408.225311 58227.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016274318 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_201.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274318 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274318 SCANS=1775 63.811459 1329.689941 64.465782 1363.630005 69.070763 19210.25 70.065697 1818.48999 71.049957 41428.5 74.096977 1885.089966 81.034172 2977.870117 82.065773 9074.5 84.081551 9069.209961 86.096947 7582.959961 90.055656 9278.330078 90.977333 2720.77002 98.054207 2468.629883 98.06057 28290.410156 99.044594 419968.5 102.055351 12483.969727 110.06044 73864.023438 112.076134 57250.460938 121.363487 1704.73999 129.102386 197585.78125 130.086395 6571.069824 138.127899 5102.580078 148.076157 2688.449951 158.117401 6237.799805 166.122726 19466.460938 175.144028 29552.529297 176.070511 1760.089966 181.118301 3371.02002 181.133469 52586.109375 209.128433 683190.9375 227.138885 245947.828125 228.158569 1823.22998 255.112457 1597.959961 255.170013 40899.460938 269.246155 1664.569946 273.124359 2371.22998 273.180115 6019.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274321 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-proline (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)12(16-13(18)9(2)3)14(19)17-8-6-7-11(17)15(20)21/h10-12H,2,5-8H2,1,3-4H3,(H,16,18)(H,20,21)/t10-,11+,12-/m1/s1 INCHIAUX=VJYYUWVGHRJMBB-GRYCIOLGSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274321 SCANS=1776 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274323 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=ZLFGPDUQVVLHRX-WCABBAIRSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274323 SCANS=1777 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274325 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_201.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274325 SCANS=1778 63.811459 1329.689941 64.465782 1363.630005 69.070763 19210.25 70.065697 1818.48999 71.049957 41428.5 74.096977 1885.089966 81.034172 2977.870117 82.065773 9074.5 84.081551 9069.209961 86.096947 7582.959961 90.055656 9278.330078 90.977333 2720.77002 98.054207 2468.629883 98.06057 28290.410156 99.044594 419968.5 102.055351 12483.969727 110.06044 73864.023438 112.076134 57250.460938 121.363487 1704.73999 129.102386 197585.78125 130.086395 6571.069824 138.127899 5102.580078 148.076157 2688.449951 158.117401 6237.799805 166.122726 19466.460938 175.144028 29552.529297 176.070511 1760.089966 181.118301 3371.02002 181.133469 52586.109375 209.128433 683190.9375 227.138885 245947.828125 228.158569 1823.22998 255.112457 1597.959961 255.170013 40899.460938 269.246155 1664.569946 273.124359 2371.22998 273.180115 6019.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274327 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_201.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274327 SCANS=1779 50.413219 1725.319946 51.024078 3622.98999 74.024811 2099.929932 74.097473 2271.530029 77.039467 5248.169922 79.054871 13338.370117 91.054573 14757.589844 92.548103 2636.949951 93.070518 30253.099609 95.049667 11791.299805 102.046654 1987.430054 103.05468 186591.5625 105.044762 3502.060059 107.049583 51786.179688 118.065353 2362.879883 119.073357 3756.189941 120.081062 3899539.25 131.049255 115228.84375 136.568726 2144.100098 148.075012 3828.290039 149.050415 2329.949951 149.059799 107468.96875 166.086288 2050890.375 167.070511 2976.530029 264.793579 2208.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016274329 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_201.mzML:scan:2000 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274329 SCANS=1780 61.0355 1271.47998 61.61018 1107.910034 69.204567 1277.630005 83.972549 1487.900024 100.076187 12013.240234 102.705063 1217.630005 117.058609 1493.329956 129.906311 1327.079956 132.080704 5565.089844 142.064102 1681.540039 159.067734 6775.720215 160.075623 68782.890625 175.774872 1405.02002 180.403122 1410.109985 188.107208 3775.26001 204.064941 1568.969971 232.096817 74512.226562 249.123734 4371.77002 314.138489 2226.669922 331.165131 11968.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016274331 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_201.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274331 SCANS=1781 76.267769 1394.719971 89.921028 1439.949951 120.080978 2834.699951 120.425888 1399.349976 121.211777 1469.920044 121.775879 1517.640015 160.075775 6206.879883 164.920929 2260.070068 188.068207 126758.84375 218.303116 1347.150024 348.145844 1564.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016274333 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)27-22(2)25(30)28-21-18-19-23(28)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,29)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=UUWLNTINIIODEW-NXDWNWMYSA-N PUBMED=AP_201.mzML:scan:3159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274333 SCANS=1782 59.065029 1629.939941 97.481079 1762.560059 102.984016 1520.329956 113.297562 1552.900024 121.064934 13052.089844 137.523743 1924.550049 138.091339 2650.530029 164.911972 1550.449951 173.701416 1601.51001 176.85994 1521.170044 193.084625 2481.620117 193.759766 1961.849976 210.112701 3266.290039 257.534729 2031.109985 283.262878 13269.240234 284.266174 42570.191406 337.496033 1878.560059 389.592621 1797.329956 434.326813 12436.259766 451.33136 2132.51001 451.456482 2084.629883 459.240967 2286.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016274336 PEPMASS=323.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)19-11-8-9-13(19)16(21)18-15(17(22)23)12(3)5-2/h1,12-13,15H,5-11H2,2-3H3,(H,18,21)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=NNRCNFGDRSNUSU-YDHLFZDLSA-N PUBMED=AP_201.mzML:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274336 SCANS=1783 55.880268 1260.560059 56.001019 1080.949951 66.340759 1087.410034 71.790314 1362.25 86.169281 1257.099976 96.489098 1335.579956 121.065063 38595.78125 130.065536 2458.98999 143.071045 3308.639893 148.075516 2642.050049 162.091049 4674.290039 164.070312 2325.300049 186.090927 6093.259766 190.085678 7873.299805 193.086121 5513.259766 210.112122 3857.77002 220.132965 2963.790039 232.096741 7175.359863 236.126999 2910.149902 248.162979 2140.580078 292.154144 41522.039062 304.220306 1482.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016274338 PEPMASS=323.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)19-11-8-9-13(19)16(21)18-15(17(22)23)12(3)5-2/h1,12-13,15H,5-11H2,2-3H3,(H,18,21)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=NNRCNFGDRSNUSU-YDHLFZDLSA-N PUBMED=AP_201.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274338 SCANS=1784 64.680923 1176.280029 69.034393 16394.199219 83.257156 1484.01001 91.054764 2675.52002 93.07045 5482.069824 95.049683 1892.859985 103.05481 3436.540039 110.967911 1546.930054 114.09166 1241.579956 121.065086 101460.8125 144.080383 2062.120117 149.096344 4570.899902 153.548019 1445.599976 168.08046 2325.23999 186.091309 27403.960938 193.085876 7706.049805 206.117722 14720.019531 208.097534 1427.310059 211.306458 1750.329956 215.432266 1577.160034 234.149307 13565.160156 250.107285 25859.070312 278.138702 141445.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016274340 PEPMASS=505.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(33)31-24-19-21-26(31)29(34)32-25-20-22-27(32)30(35)36/h9-10,26-27H,2-8,11-25H2,1H3,(H,35,36)/b10-9-/t26-,27-/m0/s1 INCHIAUX=GYJDZHDTAWLNGM-KHRVDXMQSA-N PUBMED=AP_201.mzML:scan:2597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274340 SCANS=1785 52.55682 1544.569946 56.62785 1342.150024 58.608761 1795.77002 64.900993 1466.680054 68.060333 1721.119995 74.093147 2756.399902 74.097183 37347.171875 75.920067 1786.099976 80.273361 1539.22998 92.552757 2047.119995 100.075981 2802.23999 107.086388 2629.72998 132.722061 1739.780029 139.303757 1980.48999 145.101242 2241.219971 156.138611 4879.830078 157.10144 2186.48999 169.219574 2024.550049 171.115982 2297.719971 175.961411 2470.97998 183.117264 2852.669922 195.117142 2458.51001 197.133942 3614.959961 203.569458 2007.439941 204.769012 1942.699951 209.133316 2790.689941 226.723373 2241.110107 237.163452 3646.179932 305.22583 5765.240234 323.236633 4011.159912 333.220367 4028.199951 351.22995 10024.929688 369.240875 5727.810059 394.747253 1903.839966 434.395447 2292.360107 440.420288 1869.75 460.341949 121416.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016274342 PEPMASS=589.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)36-31(27-29-22-24-30(38)25-23-29)34(40)37-32(35(41)42)26-28(2)3/h22-25,28,31-32,38H,4-21,26-27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=DJTURDMCSWSZGH-ACHIHNKUSA-N PUBMED=AP_201.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274342 SCANS=1786 53.42112 2838.840088 60.659611 2253.719971 70.384178 2143.719971 71.086418 9836.089844 83.501778 2260.649902 88.112694 121526.007812 91.054787 3365.98999 93.070824 3970.080078 95.086258 7666.680176 98.791618 2415.659912 101.463402 2800.590088 102.165077 2334.530029 104.013527 2460.580078 105.070702 6051.430176 107.086327 5857.319824 109.101479 4796.22998 117.09127 6093.100098 119.086243 8188.379883 121.101807 8853.330078 131.085663 4401.27002 133.101532 4049.620117 135.117096 3179.800049 145.101624 10413.610352 146.036789 2477.959961 147.117584 8533.969727 149.095978 4226.439941 151.486389 2613.610107 155.084839 3602.659912 157.102386 3324.689941 159.117264 11158.019531 163.11142 18059.519531 169.101868 3793.360107 170.153931 23971.310547 171.11676 6755.450195 173.134705 3372.560059 183.117203 5671.209961 184.170074 3480.340088 185.13298 8970.099609 185.225769 2799.169922 195.117462 11875.519531 197.133133 11481.5 199.148697 5320.830078 200.163757 2788.72998 204.049164 2659.429932 209.132858 4477.549805 211.148529 9662.230469 213.128067 3177.370117 213.163864 3732.889893 215.143082 4159.759766 223.148865 6479.720215 227.14296 3629.23999 227.179565 2907.47998 229.158905 4753.450195 235.147675 3531.25 236.201385 7283.410156 237.165039 7233.160156 241.119843 3527.51001 241.517212 3111.120117 243.137787 5350.339844 249.164795 3741.719971 250.215164 20577.390625 255.174362 6061.069824 279.176025 4410.779785 291.210968 5452.540039 305.22583 29397.679688 309.222137 3094.590088 323.236847 28953.310547 333.221344 22630.179688 351.231567 55955.378906 369.242767 13847.650391 420.325623 5770.620117 438.34024 15604.679688 456.290863 2357.080078 456.346863 147550.75 572.430603 224957.4375 589.384644 3565.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274344 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=KKMRUGMZQROGKY-WUFINQPMSA-N PUBMED=AP_201.mzML:scan:3296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274344 SCANS=1787 53.73151 1518.800049 60.269379 1463.109985 64.921204 1706.150024 68.008179 1713.650024 85.896187 1794.0 98.962936 1774.079956 107.527763 1799.810059 112.750481 1707.410034 113.071426 4683.339844 144.080795 5319.220215 144.356293 2079.889893 150.431381 1675.77002 155.117508 8911.719727 198.123703 48518.648438 215.5578 1728.900024 226.032959 3242.26001 244.166702 4427.149902 324.325287 10094.830078 434.315033 2294.040039 510.427338 4632.970215 556.447937 2556.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016274346 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_201.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274346 SCANS=1788 70.065941 130661.703125 74.024361 3837.030029 77.996048 1331.380005 86.096863 2726.219971 90.055458 7880.589844 91.058907 2828.540039 102.128166 1837.630005 111.833214 1398.170044 112.112541 2315.27002 116.070953 586415.4375 122.027046 6732.680176 130.065125 2171.919922 140.670807 1376.52002 151.98349 6069.620117 157.812515 1602.5 172.060776 1793.060059 232.026138 2424.530029 245.150085 1480.119995 273.003693 1907.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016274349 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_201.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274349 SCANS=1789 63.811459 1329.689941 64.465782 1363.630005 69.070763 19210.25 70.065697 1818.48999 71.049957 41428.5 74.096977 1885.089966 81.034172 2977.870117 82.065773 9074.5 84.081551 9069.209961 86.096947 7582.959961 90.055656 9278.330078 90.977333 2720.77002 98.054207 2468.629883 98.06057 28290.410156 99.044594 419968.5 102.055351 12483.969727 110.06044 73864.023438 112.076134 57250.460938 121.363487 1704.73999 129.102386 197585.78125 130.086395 6571.069824 138.127899 5102.580078 148.076157 2688.449951 158.117401 6237.799805 166.122726 19466.460938 175.144028 29552.529297 176.070511 1760.089966 181.118301 3371.02002 181.133469 52586.109375 209.128433 683190.9375 227.138885 245947.828125 228.158569 1823.22998 255.112457 1597.959961 255.170013 40899.460938 269.246155 1664.569946 273.124359 2371.22998 273.180115 6019.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274351 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-15-12-11-13-17(22)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=UGGLJOOTHZVUQT-AOIWGVFYSA-N PUBMED=AP_201.mzML:scan:2882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274351 SCANS=1790 50.465309 1296.060059 55.12352 1399.219971 57.070789 20679.259766 58.065651 1694.630005 64.228249 1681.76001 67.054817 2286.580078 67.068703 1608.02002 70.06562 1497.650024 72.081261 4101.47998 74.024323 10413.269531 83.285263 1622.550049 83.419617 1678.650024 84.081177 2416.969971 98.060516 14562.0 100.800858 1667.709961 102.049026 3336.340088 102.055382 56776.96875 109.101273 6249.049805 113.071198 32561.910156 115.149582 1883.400024 116.071037 11749.55957 119.086121 12951.320312 120.089378 8564.669922 120.261543 1738.040039 121.065102 1904.319946 127.086769 7093.060059 127.111893 29378.939453 130.08638 54785.929688 135.081421 2557.689941 144.080795 6822.569824 144.102142 10309.929688 145.083984 2843.350098 155.117874 60142.96875 156.101593 4400.25 160.075577 2062.800049 167.904297 1750.400024 184.169479 47995.378906 198.123627 386660.59375 199.107788 11769.669922 218.385956 1850.670044 227.138763 18038.740234 244.165405 89037.703125 273.180328 2568.850098 281.22226 15997.980469 290.207184 39893.199219 324.227814 231482.328125 327.264008 5485.540039 370.269623 51087.820312 416.270325 2974.320068 416.316589 3653.110107 416.362091 3289.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016274353 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274353 SCANS=1791 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274355 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12+,14-/m1/s1 INCHIAUX=LDJNPRVZSFUVRG-VFJKSUPXSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274355 SCANS=1792 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274357 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12+,14-/m1/s1 INCHIAUX=LDJNPRVZSFUVRG-VFJKSUPXSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274357 SCANS=1793 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274359 PEPMASS=408.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-14(18(28)29)8-5-9-22-19(20)21/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=ZNTRYWBHEXFVDS-ZRNAQANOSA-N PUBMED=AP_201.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274359 SCANS=1794 62.422958 1500.079956 69.034187 4259.310059 80.920303 1468.530029 87.044434 2551.929932 115.075127 1989.319946 133.085648 2061.860107 155.07019 2077.310059 224.068039 1573.26001 321.122223 3796.560059 390.215118 4699.799805 408.225311 58227.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016274362 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-valine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=KNCRWSJEUJUKEB-DRZSPHRISA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274362 SCANS=1795 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274364 PEPMASS=455.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_glycine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(29)27-22-25(30)28-23(2)26(31)32/h23H,3-22H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t23-/m0/s1 INCHIAUX=QLVKKQDOLPNYFB-QHCPKHFHSA-N PUBMED=AP_201.mzML:scan:3012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274364 SCANS=1796 55.05518 1935.209961 65.445419 1342.709961 67.054817 2840.530029 69.070686 9743.049805 72.051292 1370.76001 72.08136 3133.149902 74.644707 1332.180054 79.054848 1768.5 81.070374 3137.659912 83.086357 2380.439941 83.754883 2021.880005 84.081688 2672.969971 86.088676 1681.810059 86.097099 5666.22998 88.076309 1553.660034 88.112244 1766.829956 89.060204 6714.649902 91.054916 2238.76001 95.086143 5940.870117 96.925484 1653.449951 97.101517 2300.550049 107.086014 2055.560059 109.101646 6564.350098 112.076233 15546.280273 121.065041 5503.669922 121.101112 2512.330078 129.093018 3197.120117 129.102402 51557.03125 133.086227 4030.449951 137.135056 1938.689941 144.080978 21668.599609 144.775925 1817.579956 154.122238 3199.780029 155.126953 1899.579956 156.138626 4176.069824 171.149048 4240.700195 172.152496 2029.130005 173.164993 2924.889893 175.144302 4137.850098 186.182281 1733.780029 195.12291 6660.850098 197.127563 1959.449951 214.216141 13060.509766 225.159256 1791.579956 242.247559 3375.409912 245.225861 2970.330078 336.325104 3827.27002 339.065826 1717.030029 347.031006 1831.410034 353.352417 3604.169922 363.29892 2422.620117 391.33139 65845.65625 396.419067 5230.279785 437.409119 8138.490234 455.276123 5835.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016274366 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-leucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H26N2O4/c1-4-5-8-14(19)18-9-6-7-13(18)15(20)17-12(16(21)22)10-11(2)3/h4,11-13H,1,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=CGIMQQOCQPPZNO-STQMWFEESA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274366 SCANS=1797 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274368 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274368 SCANS=1798 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274370 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274370 SCANS=1799 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274372 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-15(23)11-10-13(19)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,21,24)(H,25,26)(H,20,22,23)/t13-,16-/m0/s1 INCHIAUX=TVNZNEMSAKHMRO-BBRMVZONSA-N PUBMED=AP_201.mzML:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274372 SCANS=1800 53.660671 1370.449951 54.812019 1219.150024 55.05521 3108.5 57.326839 1456.949951 60.774921 1356.119995 66.0522 1265.359985 70.160118 1211.390015 71.387611 1330.310059 74.024513 1969.380005 83.04512 3008.439941 83.049797 49465.890625 87.54953 1386.660034 102.055267 4735.0 116.869522 1596.880005 130.086487 5511.859863 133.701477 1394.089966 137.756256 1495.040039 183.532104 1529.459961 198.123718 24572.0 237.159714 6487.689941 244.165878 5043.060059 247.874756 1645.920044 280.165527 76963.546875 290.205994 4174.379883 299.205353 1651.040039 308.682159 1735.540039 326.207367 9846.169922 336.070435 1742.25 END IONS BEGIN IONS TITLE=CCMSLIB00016274374 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)20-14(21)7-6-12(18)16(23)19-13(17(24)25)8-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZRXOXLRJUMUZQS-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274374 SCANS=1801 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274376 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)20-14(21)7-6-12(18)16(23)19-13(17(24)25)8-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZRXOXLRJUMUZQS-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274376 SCANS=1802 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274379 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-10(7-24)12(21)19-9(13(22)23)4-3-5-17-14(15)16/h8-10,24H,3-7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=CTLKESIZZOXPMX-UWVGGRQHSA-N PUBMED=AP_201.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274379 SCANS=1803 50.404049 1429.98999 55.055141 23044.669922 55.057598 2572.330078 56.01421 3621.560059 56.0504 2653.689941 58.5299 1472.530029 69.034309 9698.219727 70.06588 8063.680176 72.081543 3503.75 74.024483 15807.889648 77.663147 1883.560059 80.456642 1627.550049 84.081421 8012.240234 98.060547 369591.40625 101.071388 6067.319824 102.055412 61960.621094 110.096619 2647.350098 112.112701 2206.709961 113.071251 65215.519531 114.05526 6223.919922 115.055107 1789.300049 116.070877 13362.639648 117.058151 2893.439941 127.086441 10528.400391 128.07077 7821.189941 130.065308 17768.150391 130.086319 53616.359375 132.081009 3864.840088 144.081146 8942.580078 144.101929 19412.240234 153.10202 5548.459961 154.134308 4621.160156 155.070694 3727.199951 155.104965 3422.699951 155.117798 72639.632812 156.101822 9249.860352 158.096649 6340.859863 160.075714 138249.125 167.073303 2751.840088 168.080933 14237.660156 177.1017 10218.019531 180.113403 4706.810059 181.097687 2563.659912 186.091339 131824.328125 198.104126 2905.929932 198.109818 3413.73999 198.123657 208054.28125 199.107605 22638.390625 224.102875 219878.5625 226.154999 20027.490234 227.138779 39831.140625 232.075729 2080.330078 242.113358 87196.328125 250.086075 2231.790039 254.680939 1726.689941 270.144623 719374.25 316.186615 22332.949219 362.185425 3627.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016274381 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-16(23)13-14(20)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,25)/t14-,15-/m0/s1 INCHIAUX=MCKYCLIWKRKXAU-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274381 SCANS=1804 59.584202 1449.569946 59.88266 1161.47998 63.64455 1333.51001 67.907501 1413.089966 72.081322 4703.350098 73.661209 1311.640015 74.528084 1635.930054 91.002251 1450.530029 96.081467 1408.439941 98.060471 4698.419922 102.055412 6469.779785 111.949783 1586.76001 113.071327 16118.530273 127.086639 2692.040039 130.086487 4581.5 130.139008 1813.560059 137.096008 1504.459961 145.060959 3824.570068 155.117966 41644.339844 166.122681 9675.799805 172.144104 2044.569946 173.092224 3815.790039 185.09108 1737.119995 197.005508 1850.920044 198.123657 65535.128906 198.142181 3241.26001 227.13887 24012.970703 244.165771 13869.990234 261.951965 1582.26001 266.188171 1900.780029 326.955566 1708.5 338.168884 3157.899902 338.207092 27482.25 409.710632 1821.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016274383 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_201.mzML:scan:551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274383 SCANS=1805 52.387852 1097.560059 55.055031 4399.899902 78.331848 1248.160034 83.049759 26898.630859 86.097054 15493.290039 91.492607 1311.619995 92.547562 1757.160034 105.621132 1569.670044 105.976349 1276.180054 111.510597 1346.77002 119.10717 1425.079956 120.995857 12037.379883 122.02726 4744.629883 140.30658 1307.119995 142.709854 1181.319946 144.080963 6664.47998 152.070679 3483.629883 153.999023 1767.869995 154.198441 1583.339966 156.047989 2913.97998 162.070206 1586.23999 170.08168 1783.680054 202.053207 77268.53125 204.068512 10076.009766 238.097412 41216.800781 323.18634 19934.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274385 PEPMASS=587.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-tyrosine_L-proline (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C35H58N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33(39)36-31(28-29-23-25-30(38)26-24-29)34(40)37-27-20-21-32(37)35(41)42/h23-26,31-32,38H,2-22,27-28H2,1H3,(H,36,39)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=HIVJLBPDPJCEOJ-ACHIHNKUSA-N PUBMED=AP_201.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274385 SCANS=1806 53.697281 2045.540039 62.024422 4525.430176 67.912148 2014.859985 71.086357 16357.540039 74.097107 8309.070312 79.054703 2764.840088 81.070374 7573.759766 86.096977 4578.040039 88.112732 176631.625 89.060539 3467.659912 91.055069 3786.370117 92.547287 4315.220215 93.070686 14170.990234 95.085876 9508.299805 100.076797 2138.800049 105.070488 11140.419922 106.837029 2215.949951 107.085808 10632.790039 109.065979 2369.800049 109.101807 5213.490234 112.075974 5991.529785 117.069977 3857.370117 119.085739 12216.799805 121.065224 5638.040039 121.10125 13686.549805 131.08577 7151.859863 132.101974 70415.15625 133.101242 4960.310059 134.521393 2352.290039 135.081223 2359.169922 135.116791 2867.850098 138.020004 2020.73999 138.090775 3688.27002 142.07872 2386.389893 142.122482 3582.25 143.085709 7766.029785 144.080811 4385.740234 145.101059 19802.849609 147.116882 11495.780273 149.096085 7203.959961 155.085358 6267.529785 156.139267 2647.800049 157.101227 15749.429688 159.081039 2749.590088 159.116959 15644.339844 161.095886 4676.720215 161.132568 3414.399902 163.111664 21092.580078 169.101501 8187.5 170.154144 31112.859375 171.117264 9264.419922 173.096191 3665.419922 173.13179 4052.530029 175.111984 3278.439941 175.148102 2422.290039 181.101471 4936.410156 183.116684 11338.490234 184.170563 7059.109863 185.096695 2478.080078 185.132477 10994.320312 187.111511 5383.0 188.034637 4080.780029 193.101593 2471.679932 195.117142 15981.269531 197.132751 19463.339844 199.111389 2475.75 199.148239 9766.55957 200.164322 6697.549805 201.127167 2823.350098 207.115585 2695.02002 209.132721 11455.209961 210.381592 2265.159912 211.147797 18048.169922 213.127258 6266.839844 213.163635 3637.949951 215.143219 7215.350098 221.132721 3760.689941 223.112595 2619.530029 223.148438 9822.820312 225.128128 8370.030273 225.163513 5344.799805 227.142609 7279.939941 227.179169 3193.310059 229.159393 8256.849609 235.148132 5191.830078 236.201309 9965.330078 237.163284 6840.669922 239.143311 6294.060059 239.17984 4319.959961 240.232483 2671.379883 241.122345 4865.939941 241.158813 5513.439941 243.137955 8026.490234 249.163452 5849.5 250.215729 14468.69043 250.429672 2224.850098 251.180206 5319.189941 253.159164 3792.570068 255.174561 11394.400391 257.153351 5001.680176 261.164612 3306.27002 267.173248 2661.689941 269.190796 2596.75 279.1745 4040.580078 289.196808 2467.290039 291.176849 2644.629883 291.211121 6244.879883 293.19046 3375.419922 297.185211 2359.76001 305.225861 39873.269531 307.239532 3434.110107 309.221771 6004.399902 315.209381 5998.72998 317.229645 3465.469971 323.236877 39713.050781 333.220764 32493.150391 335.23761 11074.629883 351.231628 95354.421875 369.241638 24934.509766 420.324524 11129.509766 422.34082 18299.769531 438.336639 30992.220703 440.351135 22004.210938 456.34726 333795.21875 458.36557 3097.860107 542.383423 41835.730469 552.40686 10685.889648 556.399231 34250.621094 587.448792 5962.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016274387 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-proline (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-4-6-9-13(19)17-14(11(3)5-2)15(20)18-10-7-8-12(18)16(21)22/h4,11-12,14H,1,5-10H2,2-3H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 INCHIAUX=RVVZQQDICZCFOV-MBNYWOFBSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274387 SCANS=1807 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274390 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_201.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274390 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274390 SCANS=1808 56.0504 77952.179688 57.509369 1352.359985 60.045429 1397.900024 61.011539 44373.570312 64.647827 1329.660034 71.376381 1497.939941 72.081512 2889.139893 74.024406 6915.709961 74.060928 8090.959961 79.545799 1275.930054 81.317833 1700.339966 84.045128 6246.549805 84.08152 3876.070068 85.029007 3760.75 86.096733 2243.600098 87.026901 16993.439453 102.055443 64539.601562 104.053307 357878.90625 105.001228 1626.77002 105.037323 3239.209961 112.03978 2425.409912 112.112488 2984.320068 119.989326 1517.579956 133.031891 409091.15625 138.101624 1660.900024 140.034515 5916.049805 145.097092 3877.090088 150.05838 801223.125 152.101227 7304.399902 152.990448 1805.420044 158.04454 8711.290039 168.058914 3540.639893 186.069092 4583.049805 202.075745 1923.98999 219.103699 1884.699951 256.050049 2103.580078 307.165466 2842.25 307.267548 2283.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016274392 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-13(9-10(2)3)16(23)20-14(21)8-7-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=LZQYDUBKMOSUBM-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274392 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274392 SCANS=1809 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274394 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-13(9-10(2)3)16(23)20-14(21)8-7-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=LZQYDUBKMOSUBM-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274394 SCANS=1810 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274396 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274396 SCANS=1811 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274398 PEPMASS=587.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-tyrosine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H58N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33(39)37-27-20-21-32(37)34(40)36-31(35(41)42)28-29-23-25-30(38)26-24-29/h23-26,31-32,38H,2-22,27-28H2,1H3,(H,36,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=BPCPHXNQOKVBPK-ACHIHNKUSA-N PUBMED=AP_201.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274398 SCANS=1812 53.697281 2045.540039 62.024422 4525.430176 67.912148 2014.859985 71.086357 16357.540039 74.097107 8309.070312 79.054703 2764.840088 81.070374 7573.759766 86.096977 4578.040039 88.112732 176631.625 89.060539 3467.659912 91.055069 3786.370117 92.547287 4315.220215 93.070686 14170.990234 95.085876 9508.299805 100.076797 2138.800049 105.070488 11140.419922 106.837029 2215.949951 107.085808 10632.790039 109.065979 2369.800049 109.101807 5213.490234 112.075974 5991.529785 117.069977 3857.370117 119.085739 12216.799805 121.065224 5638.040039 121.10125 13686.549805 131.08577 7151.859863 132.101974 70415.15625 133.101242 4960.310059 134.521393 2352.290039 135.081223 2359.169922 135.116791 2867.850098 138.020004 2020.73999 138.090775 3688.27002 142.07872 2386.389893 142.122482 3582.25 143.085709 7766.029785 144.080811 4385.740234 145.101059 19802.849609 147.116882 11495.780273 149.096085 7203.959961 155.085358 6267.529785 156.139267 2647.800049 157.101227 15749.429688 159.081039 2749.590088 159.116959 15644.339844 161.095886 4676.720215 161.132568 3414.399902 163.111664 21092.580078 169.101501 8187.5 170.154144 31112.859375 171.117264 9264.419922 173.096191 3665.419922 173.13179 4052.530029 175.111984 3278.439941 175.148102 2422.290039 181.101471 4936.410156 183.116684 11338.490234 184.170563 7059.109863 185.096695 2478.080078 185.132477 10994.320312 187.111511 5383.0 188.034637 4080.780029 193.101593 2471.679932 195.117142 15981.269531 197.132751 19463.339844 199.111389 2475.75 199.148239 9766.55957 200.164322 6697.549805 201.127167 2823.350098 207.115585 2695.02002 209.132721 11455.209961 210.381592 2265.159912 211.147797 18048.169922 213.127258 6266.839844 213.163635 3637.949951 215.143219 7215.350098 221.132721 3760.689941 223.112595 2619.530029 223.148438 9822.820312 225.128128 8370.030273 225.163513 5344.799805 227.142609 7279.939941 227.179169 3193.310059 229.159393 8256.849609 235.148132 5191.830078 236.201309 9965.330078 237.163284 6840.669922 239.143311 6294.060059 239.17984 4319.959961 240.232483 2671.379883 241.122345 4865.939941 241.158813 5513.439941 243.137955 8026.490234 249.163452 5849.5 250.215729 14468.69043 250.429672 2224.850098 251.180206 5319.189941 253.159164 3792.570068 255.174561 11394.400391 257.153351 5001.680176 261.164612 3306.27002 267.173248 2661.689941 269.190796 2596.75 279.1745 4040.580078 289.196808 2467.290039 291.176849 2644.629883 291.211121 6244.879883 293.19046 3375.419922 297.185211 2359.76001 305.225861 39873.269531 307.239532 3434.110107 309.221771 6004.399902 315.209381 5998.72998 317.229645 3465.469971 323.236877 39713.050781 333.220764 32493.150391 335.23761 11074.629883 351.231628 95354.421875 369.241638 24934.509766 420.324524 11129.509766 422.34082 18299.769531 438.336639 30992.220703 440.351135 22004.210938 456.34726 333795.21875 458.36557 3097.860107 542.383423 41835.730469 552.40686 10685.889648 556.399231 34250.621094 587.448792 5962.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016274400 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-12(7-8-14(18)21)16(23)20-13(17(24)25)9-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=FZQXEAISKSISNI-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274400 SCANS=1813 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274402 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-12(7-8-14(18)21)16(23)20-13(17(24)25)9-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=FZQXEAISKSISNI-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274402 SCANS=1814 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274405 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(18)6-4-5-9-19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRBGCQLTYHHSFI-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274405 SCANS=1815 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274407 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(18)6-4-5-9-19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRBGCQLTYHHSFI-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274407 SCANS=1816 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274409 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_201.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274409 SCANS=1817 61.107891 1169.949951 61.83189 1264.02002 63.60709 1197.109985 73.54921 1422.949951 84.081177 1981.390015 86.097343 1836.23999 91.054977 7041.890137 95.049812 3465.540039 95.060944 2520.949951 99.04467 2170.75 102.592949 1665.839966 112.087212 6490.410156 119.049431 16807.150391 121.065437 2357.709961 123.044296 26373.029297 136.07576 89126.023438 144.946381 1816.349976 147.044037 12620.94043 165.054672 79243.859375 182.081055 81782.023438 218.048386 3618.02002 237.098862 1823.699951 238.039215 1601.680054 241.030899 1544.52002 256.048248 2260.429932 281.133179 1723.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016274410 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274410 SCANS=1818 56.015011 1330.780029 56.27705 1336.469971 56.401798 1191.5 71.086243 6712.709961 72.081459 9252.290039 89.060226 5356.359863 92.546478 2827.179932 95.060898 3068.469971 99.080727 4483.490234 102.055389 6970.149902 111.67852 1575.25 112.087502 2789.550049 113.071358 15882.839844 127.086792 5227.549805 130.086426 6918.529785 133.085724 2428.72998 145.060165 7689.970215 154.133575 2254.639893 155.117905 57913.050781 156.10173 3415.149902 170.153839 11446.530273 172.144363 6123.839844 173.09256 10224.160156 185.092438 2208.179932 198.123657 122337.8125 199.107132 2225.899902 199.498779 1519.890015 207.730865 2064.389893 227.13884 42415.03125 244.165512 55019.289062 255.671677 1658.72998 297.99057 1819.359985 342.197693 2925.600098 342.238312 49842.121094 347.566589 1699.73999 370.28418 2035.02002 389.168365 2136.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016274412 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274412 SCANS=1819 61.064991 1372.130005 61.125568 1226.27002 63.637779 1560.060059 68.5532 1675.189941 71.085861 1569.25 72.081467 6173.779785 75.217453 1316.52002 89.060226 5945.549805 98.060303 1564.099976 99.08091 1723.109985 102.055367 5488.100098 113.071259 12728.290039 127.086807 5280.580078 130.086319 3576.280029 133.086319 3500.629883 136.494171 1747.01001 145.061157 4130.620117 151.7341 1597.430054 155.117828 45530.109375 170.15387 10957.730469 172.075485 2371.48999 172.143906 3534.399902 173.091858 6437.569824 177.111923 2029.709961 189.102676 4829.97998 198.123627 100820.3125 225.272217 1662.98999 227.138779 28098.179688 244.165359 33339.480469 257.670502 1445.709961 273.159149 2326.899902 287.174652 2213.899902 342.238586 29027.539062 371.226105 1544.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016274413 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274413 SCANS=1820 51.366032 1508.290039 71.086327 8700.580078 74.024422 2692.889893 77.525467 1368.47998 89.060211 5205.560059 98.06057 4626.919922 99.080994 6150.350098 102.05542 15273.009766 113.071327 12006.769531 116.07093 4482.569824 130.08638 17426.259766 133.086273 4787.169922 144.102051 3259.679932 153.640182 1572.290039 155.117828 19709.390625 156.138199 27757.720703 174.030609 1610.530029 177.11171 3271.399902 186.090836 1782.680054 198.123642 143534.78125 199.107986 3713.870117 227.139099 4384.370117 244.165405 36386.769531 253.190521 3501.76001 290.207611 15581.849609 296.196716 50700.871094 342.238739 19789.490234 352.510254 1709.48999 371.225739 2077.870117 388.138885 3201.22998 391.262054 1652.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016274414 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-serine_glycine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O5/c1-2-3-4-5-6-7-11(17)15-10(9-16)13(20)14-8-12(18)19/h10,16H,2-9H2,1H3,(H,14,20)(H,15,17)(H,18,19)/t10-/m1/s1 INCHIAUX=XZLQNLQNWNJTRX-SNVBAGLBSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274414 SCANS=1821 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274415 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_201.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274415 SCANS=1822 50.67226 1027.209961 53.903252 1102.680054 54.302761 1178.609985 61.29134 1241.839966 67.236282 1306.660034 77.757133 1425.050049 84.081558 2125.48999 86.097099 45472.769531 91.054848 25051.490234 95.049767 10017.219727 97.879929 1643.819946 119.049393 51210.859375 121.064957 2142.810059 123.044289 73238.15625 131.129166 1622.390015 132.10202 48376.699219 136.075775 241722.96875 144.013596 4385.169922 144.997192 3118.110107 147.044067 38466.769531 165.054672 209895.59375 182.081177 196431.28125 183.425354 1575.890015 192.032425 5252.899902 268.263336 4088.469971 313.319824 3450.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016274417 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-leucine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-9(2)8-11(15(20)21)16-13(18)12-6-5-7-17(12)14(19)10(3)4/h9,11-12H,3,5-8H2,1-2,4H3,(H,16,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=MHWOFPLSBXJHGR-RYUDHWBXSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274417 SCANS=1823 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274418 PEPMASS=561.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-valine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H52N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)34-30(24(2)3)31(38)33-28(32(39)40)23-25-19-21-27(36)22-20-25/h11,14,19-22,24,26,28,30,35-36H,4-10,12-13,15-18,23H2,1-3H3,(H,33,38)(H,34,37)(H,39,40)/b14-11-/t26-,28+,30+/m1/s1 INCHIAUX=WJEMDGLEUXIDTA-KIRUEQNFSA-N PUBMED=AP_201.mzML:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274418 SCANS=1824 54.507381 1941.0 69.070633 10255.490234 70.715637 1828.969971 73.17881 2374.219971 79.054932 2273.070068 79.442909 2232.280029 81.070328 2838.51001 86.09697 7134.77002 90.977203 3654.620117 93.070534 4913.879883 95.085968 7543.029785 102.055389 6211.649902 105.070259 5613.799805 107.086014 6313.47998 109.101227 3721.659912 112.076073 33914.320312 113.118431 1973.030029 119.08593 3705.899902 121.064842 2253.399902 121.101288 5226.720215 122.779243 2039.329956 123.080566 3266.300049 129.069992 3366.76001 129.102386 116574.140625 130.086594 2763.689941 131.085815 6584.540039 133.100983 5644.609863 141.042053 2042.530029 143.085632 8681.599609 145.101181 14215.910156 147.116409 10854.040039 149.096207 4128.040039 155.085403 4602.810059 157.1017 7189.839844 158.117767 7212.709961 159.081268 2508.439941 159.117111 13994.139648 163.111694 6918.620117 167.086319 2419.459961 169.101761 6982.140137 171.116745 9808.650391 173.096146 3008.26001 173.132629 3763.0 175.110916 2758.449951 175.144058 28152.710938 181.101105 7188.560059 182.108353 2881.780029 183.11644 9997.129883 185.132004 14003.599609 195.116898 17571.660156 197.132294 20542.019531 199.14856 10283.799805 201.128036 2018.75 201.1642 2266.790039 207.117401 3734.550049 208.126175 2573.840088 208.931152 1897.890015 209.132828 13889.759766 211.145447 16370.719727 213.127579 5142.330078 213.162552 2366.01001 215.142776 4869.370117 221.13353 2760.72998 223.148529 11967.320312 225.128143 5511.620117 225.16153 4067.149902 227.143127 5264.939941 229.158463 5006.910156 235.147064 4882.810059 237.16362 13772.429688 239.144012 3253.120117 241.121811 4858.080078 241.158157 4415.52002 243.138443 10430.469727 248.159714 2243.300049 249.163757 5477.529785 251.143478 3137.120117 251.178375 3061.040039 255.1754 6341.560059 259.132446 2885.790039 263.179932 3359.110107 269.153473 4652.790039 277.16156 2859.080078 277.192078 6432.200195 288.922028 5684.290039 291.175903 3729.030029 291.208527 3762.820068 295.242706 2969.76001 305.225861 29045.119141 309.221161 3527.629883 311.201935 3091.209961 315.212311 5507.529785 323.236847 29827.859375 333.22168 19999.039062 341.249695 2445.629883 351.231842 53225.320312 361.696045 2695.120117 369.242371 33587.558594 387.252441 4054.26001 461.318634 6712.009766 464.621368 2199.889893 471.355316 2884.340088 479.328064 6384.709961 497.336823 10428.080078 515.347961 313814.375 561.390869 33853.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016274420 PEPMASS=578.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-valine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H52N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)34-30(24(2)3)31(38)33-28(32(39)40)23-25-19-21-27(36)22-20-25/h11,14,19-22,24,26,28,30,35-36H,4-10,12-13,15-18,23H2,1-3H3,(H,33,38)(H,34,37)(H,39,40)/b14-11-/t26-,28+,30+/m1/s1 INCHIAUX=WJEMDGLEUXIDTA-KIRUEQNFSA-N PUBMED=AP_201.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274420 SCANS=1825 52.289021 1680.140015 53.324291 1614.819946 59.887421 1862.569946 64.508949 1813.810059 69.070427 3885.830078 74.082901 1976.119995 81.07016 2075.790039 86.096733 2268.159912 87.78907 2235.090088 93.070236 4015.47998 95.086128 3523.030029 102.055023 3162.530029 107.085663 2896.969971 109.101303 2805.209961 110.970993 1801.170044 112.075943 15145.610352 119.086113 2770.780029 121.10128 2364.340088 121.978287 2109.72998 129.102386 53477.570312 131.085464 5299.899902 143.085205 3823.97998 145.101196 4932.060059 145.800491 1906.650024 147.11705 4988.200195 149.095428 2541.330078 154.083694 2096.370117 155.085083 2883.649902 157.100494 2968.870117 159.116699 7584.109863 163.110748 1991.800049 169.100403 3447.300049 173.130005 2241.560059 175.143845 15555.669922 183.116989 6972.660156 185.096512 2811.469971 185.132065 5158.299805 195.116852 6569.709961 197.132568 7346.290039 199.146988 3870.070068 209.131714 6114.850098 211.146454 9831.120117 223.147934 5818.490234 235.148361 3910.179932 237.163361 4825.100098 243.138962 4550.47998 248.15921 2127.030029 249.16333 2634.949951 255.173431 3857.919922 267.961853 2105.830078 291.20932 2705.590088 305.225494 19997.800781 309.183197 2661.919922 309.217499 2426.209961 315.209564 3118.77002 323.236542 13883.280273 333.221069 11879.299805 351.231049 30006.5 369.243256 12895.110352 465.925659 2236.699951 479.325897 2670.02002 497.339111 6685.279785 515.347778 187798.125 561.388916 55029.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016274422 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_201.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274422 SCANS=1826 50.413219 1725.319946 51.024078 3622.98999 74.024811 2099.929932 74.097473 2271.530029 77.039467 5248.169922 79.054871 13338.370117 91.054573 14757.589844 92.548103 2636.949951 93.070518 30253.099609 95.049667 11791.299805 102.046654 1987.430054 103.05468 186591.5625 105.044762 3502.060059 107.049583 51786.179688 118.065353 2362.879883 119.073357 3756.189941 120.081062 3899539.25 131.049255 115228.84375 136.568726 2144.100098 148.075012 3828.290039 149.050415 2329.949951 149.059799 107468.96875 166.086288 2050890.375 167.070511 2976.530029 264.793579 2208.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016274423 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_201.mzML:scan:2000 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274423 SCANS=1827 61.0355 1271.47998 61.61018 1107.910034 69.204567 1277.630005 83.972549 1487.900024 100.076187 12013.240234 102.705063 1217.630005 117.058609 1493.329956 129.906311 1327.079956 132.080704 5565.089844 142.064102 1681.540039 159.067734 6775.720215 160.075623 68782.890625 175.774872 1405.02002 180.403122 1410.109985 188.107208 3775.26001 204.064941 1568.969971 232.096817 74512.226562 249.123734 4371.77002 314.138489 2226.669922 331.165131 11968.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016274426 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_201.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274426 SCANS=1828 76.267769 1394.719971 89.921028 1439.949951 120.080978 2834.699951 120.425888 1399.349976 121.211777 1469.920044 121.775879 1517.640015 160.075775 6206.879883 164.920929 2260.070068 188.068207 126758.84375 218.303116 1347.150024 348.145844 1564.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016274428 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-isoleucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-4-6-9-13(19)18-10-7-8-12(18)15(20)17-14(16(21)22)11(3)5-2/h4,11-12,14H,1,5-10H2,2-3H3,(H,17,20)(H,21,22)/t11-,12-,14-/m0/s1 INCHIAUX=XKKZHSBNWIPDNT-OBJOEFQTSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274428 SCANS=1829 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274430 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_201.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274430 SCANS=1830 63.811459 1329.689941 64.465782 1363.630005 69.070763 19210.25 70.065697 1818.48999 71.049957 41428.5 74.096977 1885.089966 81.034172 2977.870117 82.065773 9074.5 84.081551 9069.209961 86.096947 7582.959961 90.055656 9278.330078 90.977333 2720.77002 98.054207 2468.629883 98.06057 28290.410156 99.044594 419968.5 102.055351 12483.969727 110.06044 73864.023438 112.076134 57250.460938 121.363487 1704.73999 129.102386 197585.78125 130.086395 6571.069824 138.127899 5102.580078 148.076157 2688.449951 158.117401 6237.799805 166.122726 19466.460938 175.144028 29552.529297 176.070511 1760.089966 181.118301 3371.02002 181.133469 52586.109375 209.128433 683190.9375 227.138885 245947.828125 228.158569 1823.22998 255.112457 1597.959961 255.170013 40899.460938 269.246155 1664.569946 273.124359 2371.22998 273.180115 6019.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274433 PEPMASS=589.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)36-31(27-29-23-25-30(38)26-24-29)34(40)37-33(35(41)42)28(3)5-2/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=YJMVCTAXGIXUGC-APGVRMINSA-N PUBMED=AP_201.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274433 SCANS=1831 53.42112 2838.840088 60.659611 2253.719971 70.384178 2143.719971 71.086418 9836.089844 83.501778 2260.649902 88.112694 121526.007812 91.054787 3365.98999 93.070824 3970.080078 95.086258 7666.680176 98.791618 2415.659912 101.463402 2800.590088 102.165077 2334.530029 104.013527 2460.580078 105.070702 6051.430176 107.086327 5857.319824 109.101479 4796.22998 117.09127 6093.100098 119.086243 8188.379883 121.101807 8853.330078 131.085663 4401.27002 133.101532 4049.620117 135.117096 3179.800049 145.101624 10413.610352 146.036789 2477.959961 147.117584 8533.969727 149.095978 4226.439941 151.486389 2613.610107 155.084839 3602.659912 157.102386 3324.689941 159.117264 11158.019531 163.11142 18059.519531 169.101868 3793.360107 170.153931 23971.310547 171.11676 6755.450195 173.134705 3372.560059 183.117203 5671.209961 184.170074 3480.340088 185.13298 8970.099609 185.225769 2799.169922 195.117462 11875.519531 197.133133 11481.5 199.148697 5320.830078 200.163757 2788.72998 204.049164 2659.429932 209.132858 4477.549805 211.148529 9662.230469 213.128067 3177.370117 213.163864 3732.889893 215.143082 4159.759766 223.148865 6479.720215 227.14296 3629.23999 227.179565 2907.47998 229.158905 4753.450195 235.147675 3531.25 236.201385 7283.410156 237.165039 7233.160156 241.119843 3527.51001 241.517212 3111.120117 243.137787 5350.339844 249.164795 3741.719971 250.215164 20577.390625 255.174362 6061.069824 279.176025 4410.779785 291.210968 5452.540039 305.22583 29397.679688 309.222137 3094.590088 323.236847 28953.310547 333.221344 22630.179688 351.231567 55955.378906 369.242767 13847.650391 420.325623 5770.620117 438.34024 15604.679688 456.290863 2357.080078 456.346863 147550.75 572.430603 224957.4375 589.384644 3565.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274435 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-isoleucine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)16-11(4)14(19)17-13(15(20)21)10(3)6-2/h1,10-11,13H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=BPLBTPMUWRBXCS-GVXVVHGQSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274435 SCANS=1832 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274437 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_201.mzML:scan:551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274437 SCANS=1833 52.387852 1097.560059 55.055031 4399.899902 78.331848 1248.160034 83.049759 26898.630859 86.097054 15493.290039 91.492607 1311.619995 92.547562 1757.160034 105.621132 1569.670044 105.976349 1276.180054 111.510597 1346.77002 119.10717 1425.079956 120.995857 12037.379883 122.02726 4744.629883 140.30658 1307.119995 142.709854 1181.319946 144.080963 6664.47998 152.070679 3483.629883 153.999023 1767.869995 154.198441 1583.339966 156.047989 2913.97998 162.070206 1586.23999 170.08168 1783.680054 202.053207 77268.53125 204.068512 10076.009766 238.097412 41216.800781 323.18634 19934.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274439 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-13(21)8-7-12(18)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10?,11-,12-,15-/m0/s1 INCHIAUX=LTBGJFAVAINYNE-IMBDAFASSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274439 SCANS=1834 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274442 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-13(21)8-7-12(18)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10?,11-,12-,15-/m0/s1 INCHIAUX=LTBGJFAVAINYNE-IMBDAFASSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274442 SCANS=1835 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274444 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_201.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274444 SCANS=1836 74.175346 1271.22998 91.830437 1274.670044 92.548126 1880.47998 129.069794 2340.149902 130.065643 9121.910156 144.08078 9781.759766 154.065628 3795.939941 158.060104 53940.171875 158.096024 1853.849976 170.059921 4326.169922 172.075714 60412.179688 174.055115 23852.550781 186.091125 5558.160156 200.070679 81840.09375 200.107086 5602.109863 202.086853 1486.359985 216.066238 2283.840088 218.080719 4128.220215 228.10141 1580.0 244.06073 1829.609985 246.1129 3297.370117 262.07074 10756.120117 262.190582 1490.23999 272.091705 5647.330078 275.561279 1541.26001 279.108856 2441.23999 290.101624 3983.570068 308.113098 12367.240234 325.116241 2617.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016274446 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274446 SCANS=1837 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274448 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274448 SCANS=1838 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274451 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12-,15-/m0/s1 INCHIAUX=RPOUVTNYHXCBFC-HUBLWGQQSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274451 SCANS=1839 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274453 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12-,15-/m0/s1 INCHIAUX=RPOUVTNYHXCBFC-HUBLWGQQSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274453 SCANS=1840 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274455 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274455 SCANS=1841 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274458 PEPMASS=563.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-valine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)34-30(24(2)3)31(38)33-28(32(39)40)23-25-19-21-27(36)22-20-25/h19-22,24,26,28,30,35-36H,4-18,23H2,1-3H3,(H,33,38)(H,34,37)(H,39,40)/t26?,28-,30-/m0/s1 INCHIAUX=OJIOUSMANAVGRX-VXVPTFAUSA-N PUBMED=AP_201.mzML:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274458 SCANS=1842 53.460541 1422.400024 54.78524 1580.719971 59.176571 1403.180054 61.975029 1408.619995 74.097076 4109.330078 81.070213 2149.189941 86.096863 2527.060059 91.712219 2010.890015 93.070503 3847.5 94.799271 1751.900024 95.085983 1813.849976 97.359779 1775.439941 97.798271 1850.369995 97.988831 2059.560059 105.070503 1877.130005 107.086319 2816.879883 107.113731 1976.050049 110.558327 1874.97998 111.446152 2012.599976 119.085617 2538.469971 121.06488 8557.860352 132.102081 9774.990234 133.101471 2661.399902 139.525497 2141.360107 144.080734 5634.620117 145.101852 1885.380005 147.116882 3700.02002 151.787888 1893.790039 159.116928 4554.870117 169.100754 2966.01001 195.116287 2522.300049 197.133942 4060.570068 197.165131 2184.310059 199.148773 2867.550049 211.147614 4478.189941 223.1474 3305.070068 297.185211 2085.050049 305.226776 13919.209961 323.23584 21586.710938 333.221924 9509.709961 351.231476 48814.488281 369.241821 44012.019531 397.274719 3804.959961 415.284393 8411.580078 449.85434 2387.709961 497.669708 2429.129883 563.399902 5571.899902 563.524963 2973.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274460 PEPMASS=563.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-valine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)34-30(24(2)3)31(38)33-28(32(39)40)23-25-19-21-27(36)22-20-25/h19-22,24,26,28,30,35-36H,4-18,23H2,1-3H3,(H,33,38)(H,34,37)(H,39,40)/t26?,28-,30-/m0/s1 INCHIAUX=OJIOUSMANAVGRX-VXVPTFAUSA-N PUBMED=AP_201.mzML:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274460 SCANS=1843 51.69199 1648.77002 61.574711 1727.349976 65.351067 1691.579956 72.799896 1802.0 74.831627 1676.959961 86.096939 2330.820068 87.897957 1549.349976 91.716423 1937.219971 107.422112 1943.709961 112.075951 7132.430176 112.172546 2017.51001 118.838631 1735.780029 126.487198 1850.73999 129.102325 21204.289062 143.085052 2411.580078 145.101242 2969.179932 157.101273 4911.529785 159.116684 2811.370117 169.100204 3717.540039 171.117157 2748.679932 174.186691 2180.439941 175.144135 6750.97998 179.312607 1829.77002 183.115845 4439.009766 184.29155 1717.099976 185.133713 2798.449951 197.131393 2228.110107 199.147858 4619.879883 209.132324 7564.660156 211.144791 7476.220215 223.148148 3543.870117 225.1633 3583.570068 227.143005 6637.970215 235.147476 4213.089844 237.162933 2383.090088 241.158539 2263.840088 251.17894 1938.319946 253.158859 3827.25 257.189148 1814.430054 258.671204 1930.609985 262.407349 2175.129883 293.224335 2217.659912 299.316071 1970.650024 317.225708 10294.820312 335.236053 19294.480469 344.174316 2038.930054 353.246796 5678.060059 355.236328 3065.129883 378.932861 2061.159912 381.25174 2097.280029 394.079926 1967.280029 455.363251 19450.369141 463.331696 22066.240234 473.373871 5018.580078 481.341919 22814.050781 499.353363 20528.919922 526.547852 2081.439941 527.385864 2720.389893 545.392517 7878.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016274462 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=ZLFGPDUQVVLHRX-QXEWZRGKSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274462 SCANS=1844 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274465 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)21-16(14-15-9-6-4-7-10-15)19(24)22-13-8-11-17(22)20(25)26/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=AWAAJCHRQJIVRD-IRXDYDNUSA-N PUBMED=AP_201.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274465 SCANS=1845 75.056 1615.349976 90.977203 15731.879883 91.05471 3025.429932 93.070412 5681.669922 103.05452 10619.160156 105.070107 4194.390137 117.6642 1565.420044 118.065437 2059.790039 119.073441 10158.469727 120.080978 120746.507812 121.06501 91265.398438 125.10762 2365.02002 131.085556 5693.819824 138.091324 29605.130859 146.060104 17402.550781 146.437927 1769.969971 148.100204 2990.26001 148.112 41065.71875 164.070297 7470.600098 169.450424 1807.040039 188.033905 4000.379883 192.101791 163187.96875 201.101669 1645.310059 207.357025 1882.23999 220.93454 15256.959961 252.841232 1556.030029 288.922089 4015.209961 311.138458 3464.340088 324.067047 1767.880005 357.187653 2708.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016274467 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274467 SCANS=1846 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274469 PEPMASS=407.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-alanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C23H38N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)25-20(2)23(29)24-19-22(27)28/h7-8,10-11,13-14,20H,3-6,9,12,15-19H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)/b8-7-,11-10-,14-13-/t20-/m0/s1 INCHIAUX=SEDISLLKDCHDRH-ISXJGLDXSA-N PUBMED=AP_201.mzML:scan:2979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274469 SCANS=1847 56.60416 1327.689941 67.526283 1323.910034 69.57534 1325.040039 86.627907 1370.400024 93.07032 4536.299805 95.061043 2091.320068 99.659027 1436.430054 103.054688 2954.0 105.371567 1611.579956 120.080673 2437.290039 121.065063 43193.089844 122.068268 2498.610107 124.196968 1692.859985 138.0914 3041.379883 193.086044 10078.919922 195.880005 1736.319946 210.112656 10022.009766 288.164032 1781.26001 290.211182 3226.939941 318.207123 1802.689941 318.242676 4387.290039 334.199432 1983.880005 362.232452 41545.191406 365.27829 2751.850098 366.281097 19411.929688 407.234467 2913.379883 407.287048 5593.0 407.335144 11658.379883 407.383484 2956.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016274471 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=HAJPXGRMBKMAOZ-IPILIZDMSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274471 SCANS=1848 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274474 PEPMASS=408.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-19(21)22-10-5-8-14(20)18(27)28/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,25)(H,27,28)(H3,21,22,24,26)/t14-,15-/m0/s1 INCHIAUX=JXTYVGXALNPHSX-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274474 SCANS=1849 62.422958 1500.079956 69.034187 4259.310059 80.920303 1468.530029 87.044434 2551.929932 115.075127 1989.319946 133.085648 2061.860107 155.07019 2077.310059 224.068039 1573.26001 321.122223 3796.560059 390.215118 4699.799805 408.225311 58227.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016274476 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_201.mzML:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274476 SCANS=1850 61.6614 1327.540039 71.086311 35508.640625 84.531738 1282.959961 91.054977 8260.950195 93.070427 21677.710938 95.049767 4422.810059 99.081009 9205.419922 101.926682 1458.27002 103.054604 12369.230469 105.564949 1417.069946 107.929573 1394.439941 107.936943 1411.910034 116.107071 2604.830078 120.08065 1699.949951 121.065033 321575.40625 138.091324 31383.830078 138.371658 1620.880005 142.12262 2478.689941 149.096054 14605.099609 182.080826 4875.370117 193.085907 69220.796875 210.112396 83229.15625 236.164093 16198.349609 264.195526 35508.121094 280.154053 25869.300781 308.185394 273673.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016274478 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_201.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274478 SCANS=1851 51.60384 1251.550049 52.29414 1145.48999 60.92939 1369.969971 71.086311 10064.200195 91.05481 9187.599609 93.070511 22844.230469 95.049698 4536.640137 99.080971 10761.679688 99.086449 1804.660034 103.054581 12523.05957 108.880043 1612.469971 116.107269 3323.899902 118.756142 1392.050049 121.065086 368694.71875 138.091522 31430.009766 142.122696 1672.949951 144.138275 2105.610107 149.096176 19395.800781 165.054398 3009.030029 182.081436 6561.580078 193.085983 78529.96875 209.695435 1636.680054 210.112503 76067.5 210.132629 3619.389893 236.164673 17327.699219 261.968018 1465.810059 264.195465 41816.160156 280.154205 29020.910156 308.185486 235328.921875 325.247223 5743.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016274480 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-valine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=WZSCAQRLNGDNHH-AAEUAGOBSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274480 SCANS=1852 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274482 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-13(10-11(2)3)16(23)20-12(17(24)25)8-9-14(18)21/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=GAEDXSZITYXEIF-STQMWFEESA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274482 SCANS=1853 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274485 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-13(10-11(2)3)16(23)20-12(17(24)25)8-9-14(18)21/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=GAEDXSZITYXEIF-STQMWFEESA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274485 SCANS=1854 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274487 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-proline (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)13(18)16-12(9(2)3)14(19)17-8-6-7-11(17)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=WVGCQKDWLJNOGG-AMYKANGRSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274487 SCANS=1855 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274489 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274489 SCANS=1856 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274491 PEPMASS=407.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_glycine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H38N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)24-19-22(27)25-20(2)23(28)29/h7-8,10-11,13-14,20H,3-6,9,12,15-19H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b8-7-,11-10-,14-13-/t20-/m0/s1 INCHIAUX=YAKYEJOBKOGZFF-ISXJGLDXSA-N PUBMED=AP_201.mzML:scan:2979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274491 SCANS=1857 56.60416 1327.689941 67.526283 1323.910034 69.57534 1325.040039 86.627907 1370.400024 93.07032 4536.299805 95.061043 2091.320068 99.659027 1436.430054 103.054688 2954.0 105.371567 1611.579956 120.080673 2437.290039 121.065063 43193.089844 122.068268 2498.610107 124.196968 1692.859985 138.0914 3041.379883 193.086044 10078.919922 195.880005 1736.319946 210.112656 10022.009766 288.164032 1781.26001 290.211182 3226.939941 318.207123 1802.689941 318.242676 4387.290039 334.199432 1983.880005 362.232452 41545.191406 365.27829 2751.850098 366.281097 19411.929688 407.234467 2913.379883 407.287048 5593.0 407.335144 11658.379883 407.383484 2956.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016274493 PEPMASS=323.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)18-15(12(3)5-2)16(21)19-11-8-9-13(19)17(22)23/h1,12-13,15H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t12-,13+,15-/m1/s1 INCHIAUX=RUFFPFREQXAFFG-VNHYZAJKSA-N PUBMED=AP_201.mzML:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274493 SCANS=1858 55.880268 1260.560059 56.001019 1080.949951 66.340759 1087.410034 71.790314 1362.25 86.169281 1257.099976 96.489098 1335.579956 121.065063 38595.78125 130.065536 2458.98999 143.071045 3308.639893 148.075516 2642.050049 162.091049 4674.290039 164.070312 2325.300049 186.090927 6093.259766 190.085678 7873.299805 193.086121 5513.259766 210.112122 3857.77002 220.132965 2963.790039 232.096741 7175.359863 236.126999 2910.149902 248.162979 2140.580078 292.154144 41522.039062 304.220306 1482.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016274495 PEPMASS=323.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)18-15(12(3)5-2)16(21)19-11-8-9-13(19)17(22)23/h1,12-13,15H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t12-,13+,15-/m1/s1 INCHIAUX=RUFFPFREQXAFFG-VNHYZAJKSA-N PUBMED=AP_201.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274495 SCANS=1859 64.680923 1176.280029 69.034393 16394.199219 83.257156 1484.01001 91.054764 2675.52002 93.07045 5482.069824 95.049683 1892.859985 103.05481 3436.540039 110.967911 1546.930054 114.09166 1241.579956 121.065086 101460.8125 144.080383 2062.120117 149.096344 4570.899902 153.548019 1445.599976 168.08046 2325.23999 186.091309 27403.960938 193.085876 7706.049805 206.117722 14720.019531 208.097534 1427.310059 211.306458 1750.329956 215.432266 1577.160034 234.149307 13565.160156 250.107285 25859.070312 278.138702 141445.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016274497 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-proline (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,18)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=MIAAKEAHUGKROO-OBGXAZDVSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274497 SCANS=1860 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274500 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274500 SCANS=1861 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274503 PEPMASS=465.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-aspartate_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C25H40N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(25(32)33)19-23(29)26-20(2)24(30)31/h7-8,10-11,13-14,20-21H,3-6,9,12,15-19H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/p-1/b8-7-,11-10-,14-13-/t20-,21-/m0/s1 INCHIAUX=GNIBGYXRPDXDEO-MMBJSISLSA-M PUBMED=AP_201.mzML:scan:2210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274503 SCANS=1862 55.018631 4564.72998 61.700142 1681.369995 68.128258 1503.609985 71.32251 1585.869995 72.04512 3579.310059 82.236969 1530.599976 87.341858 1555.599976 88.112869 2226.879883 89.503067 1577.420044 89.952652 1674.050049 97.065231 22783.720703 106.26358 1540.459961 114.091713 21722.720703 145.247284 2053.790039 160.048828 1672.219971 172.0224 1646.339966 174.295853 1875.790039 184.16951 340203.28125 199.061996 1839.76001 407.048767 1802.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016274505 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_201.mzML:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274505 SCANS=1863 54.530708 1163.319946 67.437599 1211.219971 68.551826 1260.47998 83.869087 1215.72998 87.479378 1567.48999 90.055321 3683.290039 92.694191 1632.97998 93.070419 3415.209961 115.916367 1369.599976 121.056358 2834.73999 121.065041 51670.980469 144.080887 3749.280029 149.096481 2382.570068 164.070618 26466.240234 193.086411 5670.689941 208.060684 4760.759766 216.642471 1280.790039 236.091507 46629.621094 268.262268 8063.910156 282.134857 3070.080078 288.540375 1669.650024 313.321777 4597.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016274507 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_201.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274507 SCANS=1864 50.67226 1027.209961 53.903252 1102.680054 54.302761 1178.609985 61.29134 1241.839966 67.236282 1306.660034 77.757133 1425.050049 84.081558 2125.48999 86.097099 45472.769531 91.054848 25051.490234 95.049767 10017.219727 97.879929 1643.819946 119.049393 51210.859375 121.064957 2142.810059 123.044289 73238.15625 131.129166 1622.390015 132.10202 48376.699219 136.075775 241722.96875 144.013596 4385.169922 144.997192 3118.110107 147.044067 38466.769531 165.054672 209895.59375 182.081177 196431.28125 183.425354 1575.890015 192.032425 5252.899902 268.263336 4088.469971 313.319824 3450.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016274509 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_201.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274509 SCANS=1865 60.716671 1545.170044 63.826221 1768.25 65.039528 2125.659912 84.081444 12646.509766 86.097107 14690.480469 91.054848 46151.570312 93.070831 1921.329956 95.049767 22570.359375 97.225868 1701.859985 107.049301 4135.52002 109.065453 3053.719971 118.065231 3389.01001 119.049408 120605.59375 121.065102 4535.589844 123.044273 187622.796875 130.086227 6969.450195 132.101868 2681.780029 136.07576 595286.75 142.086517 1878.359985 145.063675 2051.679932 145.852249 1731.180054 147.044113 90516.257812 147.112549 4653.549805 158.026962 2627.389893 160.075684 2509.060059 162.09079 2065.969971 165.054657 514753.15625 172.075592 14292.660156 176.037094 2310.800049 182.081223 525191.125 188.036438 3982.050049 189.102005 2624.389893 200.070786 6674.529785 204.031738 7372.75 217.096649 3456.48999 222.041748 2002.949951 232.027283 2638.090088 289.120667 7231.379883 299.104919 4709.069824 317.081879 2242.860107 317.115814 29832.539062 346.176361 12181.919922 363.202118 11576.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016274511 PEPMASS=477.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)29-22-17-19-24(29)27(32)30-23-18-20-25(30)28(33)34/h9-10,24-25H,2-8,11-23H2,1H3,(H,33,34)/b10-9-/t24-,25-/m0/s1 INCHIAUX=RAYBYVWKAXAFQX-PLKMIOEASA-N PUBMED=AP_201.mzML:scan:1867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274511 SCANS=1866 59.81443 1509.27002 72.045067 4673.629883 75.536919 1713.880005 84.788094 1531.119995 95.085861 2499.899902 99.933472 1907.140015 107.085533 3922.219971 128.107086 8302.679688 131.085632 2507.52002 145.101669 3886.030029 147.116791 2689.040039 157.101105 2613.629883 159.11644 5004.649902 163.111221 2735.23999 169.100418 3220.01001 173.133453 2292.52002 173.939255 1836.709961 183.116898 2864.830078 185.132736 3611.959961 194.153946 3111.189941 195.116791 6940.319824 197.132111 2809.590088 199.148727 1895.73999 209.132462 4280.410156 211.148148 2835.169922 213.126419 2465.209961 221.131332 1843.579956 223.148636 2863.449951 237.16362 6051.160156 243.139069 3352.969971 249.164413 2849.610107 273.161011 1925.180054 300.867096 1951.72998 305.226471 8554.429688 323.238098 11394.849609 333.220856 6759.879883 351.232025 14463.480469 369.243317 4926.509766 396.288757 5028.839844 414.299805 7117.310059 432.310638 231226.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016274513 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-proline (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H26N2O4/c1-4-5-8-14(19)17-12(10-11(2)3)15(20)18-9-6-7-13(18)16(21)22/h5,8,11-13H,4,6-7,9-10H2,1-3H3,(H,17,19)(H,21,22)/b8-5+/t12-,13-/m0/s1 INCHIAUX=YWNOAQFRBYYQSZ-BVAIOKDQSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274513 SCANS=1867 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274516 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274516 SCANS=1868 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274518 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=YXDKJVKTKKYNEP-HUBLWGQQSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274518 SCANS=1869 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274520 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=YXDKJVKTKKYNEP-HUBLWGQQSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274520 SCANS=1870 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274522 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-isoleucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-8(3)16/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KPGBFTSLWDTNOM-ABRBJEARSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274522 SCANS=1871 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274524 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274524 SCANS=1872 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274526 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-proline (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-4-6-9-13(19)17-14(11(3)5-2)15(20)18-10-7-8-12(18)16(21)22/h6,9,11-12,14H,4-5,7-8,10H2,1-3H3,(H,17,19)(H,21,22)/b9-6+/t11-,12+,14-/m1/s1 INCHIAUX=SHHQZBXYNAJXHF-CZGKNFJASA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274526 SCANS=1873 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274528 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_201.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274528 SCANS=1874 60.716671 1545.170044 63.826221 1768.25 65.039528 2125.659912 84.081444 12646.509766 86.097107 14690.480469 91.054848 46151.570312 93.070831 1921.329956 95.049767 22570.359375 97.225868 1701.859985 107.049301 4135.52002 109.065453 3053.719971 118.065231 3389.01001 119.049408 120605.59375 121.065102 4535.589844 123.044273 187622.796875 130.086227 6969.450195 132.101868 2681.780029 136.07576 595286.75 142.086517 1878.359985 145.063675 2051.679932 145.852249 1731.180054 147.044113 90516.257812 147.112549 4653.549805 158.026962 2627.389893 160.075684 2509.060059 162.09079 2065.969971 165.054657 514753.15625 172.075592 14292.660156 176.037094 2310.800049 182.081223 525191.125 188.036438 3982.050049 189.102005 2624.389893 200.070786 6674.529785 204.031738 7372.75 217.096649 3456.48999 222.041748 2002.949951 232.027283 2638.090088 289.120667 7231.379883 299.104919 4709.069824 317.081879 2242.860107 317.115814 29832.539062 346.176361 12181.919922 363.202118 11576.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016274530 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274530 SCANS=1875 52.18063 1310.160034 64.1474 1369.5 71.086243 5481.359863 74.786293 1474.219971 80.94854 3678.780029 90.977158 2920.290039 91.054749 3354.560059 91.471977 1393.699951 92.553932 3043.459961 93.070396 9432.910156 99.080963 6163.25 103.054916 5295.350098 121.065018 183814.828125 138.0914 21489.150391 149.096008 8409.990234 158.964035 1635.790039 163.745209 1588.430054 165.054932 2435.5 182.081161 5524.180176 188.034485 4960.939941 193.085922 48549.910156 210.112427 56617.371094 210.132523 3313.290039 236.16449 10041.459961 238.085388 2327.01001 264.195557 30111.640625 266.080841 7158.859863 275.322388 1430.98999 280.154297 24032.189453 308.185425 227531.859375 340.273712 1834.689941 353.211884 18849.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016274532 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274532 SCANS=1876 71.08625 9018.679688 73.888817 1541.810059 76.110153 1321.98999 80.948227 2980.300049 86.216766 1398.130005 90.976982 3592.0 93.070442 4350.0 99.080704 3161.47998 103.054367 3478.949951 121.065018 78131.726562 138.091721 9168.990234 143.002823 1825.810059 149.095871 3169.790039 152.402267 1704.800049 164.107574 1601.329956 188.035049 2330.75 193.085831 20136.349609 210.112167 23406.419922 236.163788 5728.27002 264.196228 11526.580078 280.153625 12425.209961 290.731567 1580.829956 308.185364 101262.648438 353.229401 8237.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016274535 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_201.mzML:scan:2192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274535 SCANS=1877 51.024052 7504.370117 51.30106 6450.419922 53.03941 13055.929688 55.018871 5843.029785 73.630013 5330.439941 77.039047 32259.710938 78.199944 6416.319824 91.054817 324889.125 93.070427 741580.8125 95.049667 110172.140625 95.055267 4846.290039 102.046608 7445.330078 103.054649 413958.25 105.044937 39568.140625 105.069977 11914.370117 107.049347 9889.099609 109.887894 5371.450195 112.737747 6509.75 117.656898 7154.319824 118.065247 11264.799805 119.049393 53138.589844 120.056801 11156.049805 121.065041 10457212.0 131.085724 6898.069824 135.043823 52966.25 136.076355 13932.990234 146.059982 199666.703125 147.044586 51834.699219 149.096115 556397.8125 162.714127 7197.810059 163.062897 17676.080078 163.075424 12029.80957 164.070511 4470279.5 165.05452 234335.65625 174.091324 22664.25 192.101791 414210.78125 193.085907 1223074.625 208.060364 758216.0 226.071625 30480.630859 236.091599 7324721.5 238.142975 11829.660156 254.101761 33734.710938 282.133606 173742.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016274537 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_201.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274537 SCANS=1878 63.811459 1329.689941 64.465782 1363.630005 69.070763 19210.25 70.065697 1818.48999 71.049957 41428.5 74.096977 1885.089966 81.034172 2977.870117 82.065773 9074.5 84.081551 9069.209961 86.096947 7582.959961 90.055656 9278.330078 90.977333 2720.77002 98.054207 2468.629883 98.06057 28290.410156 99.044594 419968.5 102.055351 12483.969727 110.06044 73864.023438 112.076134 57250.460938 121.363487 1704.73999 129.102386 197585.78125 130.086395 6571.069824 138.127899 5102.580078 148.076157 2688.449951 158.117401 6237.799805 166.122726 19466.460938 175.144028 29552.529297 176.070511 1760.089966 181.118301 3371.02002 181.133469 52586.109375 209.128433 683190.9375 227.138885 245947.828125 228.158569 1823.22998 255.112457 1597.959961 255.170013 40899.460938 269.246155 1664.569946 273.124359 2371.22998 273.180115 6019.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274540 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-alanine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11+,13-/m1/s1 INCHIAUX=VUYWGCKJUNIHEM-NTZNESFSSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274540 SCANS=1879 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274542 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_201.mzML:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274542 SCANS=1880 54.530708 1163.319946 67.437599 1211.219971 68.551826 1260.47998 83.869087 1215.72998 87.479378 1567.48999 90.055321 3683.290039 92.694191 1632.97998 93.070419 3415.209961 115.916367 1369.599976 121.056358 2834.73999 121.065041 51670.980469 144.080887 3749.280029 149.096481 2382.570068 164.070618 26466.240234 193.086411 5670.689941 208.060684 4760.759766 216.642471 1280.790039 236.091507 46629.621094 268.262268 8063.910156 282.134857 3070.080078 288.540375 1669.650024 313.321777 4597.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016274544 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_201.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274544 SCANS=1881 50.67226 1027.209961 53.903252 1102.680054 54.302761 1178.609985 61.29134 1241.839966 67.236282 1306.660034 77.757133 1425.050049 84.081558 2125.48999 86.097099 45472.769531 91.054848 25051.490234 95.049767 10017.219727 97.879929 1643.819946 119.049393 51210.859375 121.064957 2142.810059 123.044289 73238.15625 131.129166 1622.390015 132.10202 48376.699219 136.075775 241722.96875 144.013596 4385.169922 144.997192 3118.110107 147.044067 38466.769531 165.054672 209895.59375 182.081177 196431.28125 183.425354 1575.890015 192.032425 5252.899902 268.263336 4088.469971 313.319824 3450.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016274546 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_201.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274546 SCANS=1882 50.466549 1240.300049 55.018749 3062.939941 56.365608 1107.369995 60.089989 1189.089966 66.17099 1244.890015 82.130379 1534.829956 84.960487 1657.849976 87.0448 10946.330078 90.977226 2006.890015 94.065514 1590.829956 106.065071 1666.219971 115.039398 12332.519531 115.075867 6162.899902 118.06488 1641.540039 120.044746 20493.960938 121.065018 3474.199951 130.065323 38864.949219 130.074707 3258.850098 133.049759 1904.109985 143.070343 58053.070312 144.044312 3770.209961 144.080841 23523.599609 146.059845 1438.719971 148.075729 89928.15625 154.065414 1771.160034 158.060074 59270.011719 162.091278 72631.9375 172.075577 42882.988281 176.070572 2094.820068 190.086334 72709.65625 200.070587 50277.050781 200.08963 1866.670044 218.081146 138358.78125 236.126923 6615.109863 236.163879 2354.959961 246.112915 6762.240234 253.115265 2025.52002 256.708679 1414.75 279.494019 1609.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016274548 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-leucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(13(19)20)15-12(18)9(4)14-11(17)6-8(3)16/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=XQWSGEUXTVWRCL-AGROOBSYSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274548 SCANS=1883 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274549 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274549 SCANS=1884 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274551 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274551 SCANS=1885 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274554 PEPMASS=587.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)36-31(26-28(2)3)34(40)37-32(35(41)42)27-29-22-24-30(38)25-23-29/h11-12,22-25,28,31-32,38H,4-10,13-21,26-27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/b12-11-/t31-,32-/m0/s1 INCHIAUX=MIJGEBIJYZRVDN-KCOSZYEGSA-N PUBMED=AP_201.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274554 SCANS=1886 53.697281 2045.540039 62.024422 4525.430176 67.912148 2014.859985 71.086357 16357.540039 74.097107 8309.070312 79.054703 2764.840088 81.070374 7573.759766 86.096977 4578.040039 88.112732 176631.625 89.060539 3467.659912 91.055069 3786.370117 92.547287 4315.220215 93.070686 14170.990234 95.085876 9508.299805 100.076797 2138.800049 105.070488 11140.419922 106.837029 2215.949951 107.085808 10632.790039 109.065979 2369.800049 109.101807 5213.490234 112.075974 5991.529785 117.069977 3857.370117 119.085739 12216.799805 121.065224 5638.040039 121.10125 13686.549805 131.08577 7151.859863 132.101974 70415.15625 133.101242 4960.310059 134.521393 2352.290039 135.081223 2359.169922 135.116791 2867.850098 138.020004 2020.73999 138.090775 3688.27002 142.07872 2386.389893 142.122482 3582.25 143.085709 7766.029785 144.080811 4385.740234 145.101059 19802.849609 147.116882 11495.780273 149.096085 7203.959961 155.085358 6267.529785 156.139267 2647.800049 157.101227 15749.429688 159.081039 2749.590088 159.116959 15644.339844 161.095886 4676.720215 161.132568 3414.399902 163.111664 21092.580078 169.101501 8187.5 170.154144 31112.859375 171.117264 9264.419922 173.096191 3665.419922 173.13179 4052.530029 175.111984 3278.439941 175.148102 2422.290039 181.101471 4936.410156 183.116684 11338.490234 184.170563 7059.109863 185.096695 2478.080078 185.132477 10994.320312 187.111511 5383.0 188.034637 4080.780029 193.101593 2471.679932 195.117142 15981.269531 197.132751 19463.339844 199.111389 2475.75 199.148239 9766.55957 200.164322 6697.549805 201.127167 2823.350098 207.115585 2695.02002 209.132721 11455.209961 210.381592 2265.159912 211.147797 18048.169922 213.127258 6266.839844 213.163635 3637.949951 215.143219 7215.350098 221.132721 3760.689941 223.112595 2619.530029 223.148438 9822.820312 225.128128 8370.030273 225.163513 5344.799805 227.142609 7279.939941 227.179169 3193.310059 229.159393 8256.849609 235.148132 5191.830078 236.201309 9965.330078 237.163284 6840.669922 239.143311 6294.060059 239.17984 4319.959961 240.232483 2671.379883 241.122345 4865.939941 241.158813 5513.439941 243.137955 8026.490234 249.163452 5849.5 250.215729 14468.69043 250.429672 2224.850098 251.180206 5319.189941 253.159164 3792.570068 255.174561 11394.400391 257.153351 5001.680176 261.164612 3306.27002 267.173248 2661.689941 269.190796 2596.75 279.1745 4040.580078 289.196808 2467.290039 291.176849 2644.629883 291.211121 6244.879883 293.19046 3375.419922 297.185211 2359.76001 305.225861 39873.269531 307.239532 3434.110107 309.221771 6004.399902 315.209381 5998.72998 317.229645 3465.469971 323.236877 39713.050781 333.220764 32493.150391 335.23761 11074.629883 351.231628 95354.421875 369.241638 24934.509766 420.324524 11129.509766 422.34082 18299.769531 438.336639 30992.220703 440.351135 22004.210938 456.34726 333795.21875 458.36557 3097.860107 542.383423 41835.730469 552.40686 10685.889648 556.399231 34250.621094 587.448792 5962.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016274556 PEPMASS=604.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)36-31(26-28(2)3)34(40)37-32(35(41)42)27-29-22-24-30(38)25-23-29/h11-12,22-25,28,31-32,38H,4-10,13-21,26-27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/b12-11-/t31-,32-/m0/s1 INCHIAUX=MIJGEBIJYZRVDN-KCOSZYEGSA-N PUBMED=AP_201.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274556 SCANS=1887 62.591881 1912.01001 74.391373 1900.23999 87.044601 2668.879883 88.112793 10862.650391 92.553917 5448.620117 121.065208 3603.76001 128.69313 2351.040039 132.101837 4363.890137 161.096817 2390.350098 175.146393 2000.380005 177.127121 15488.540039 179.081604 4243.959961 207.100998 3222.040039 225.608582 2355.72998 263.163483 5741.149902 294.180573 2342.830078 305.227539 2725.169922 351.238831 9550.019531 441.352142 4490.009766 456.347351 30009.779297 499.035095 2759.429932 587.442993 3512.52002 604.467651 15811.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016274558 PEPMASS=572.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-histidine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C30H49N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)36-26(21-24-22-33-23-35-24)28(39)37-30(32)34-20-17-18-25(31)29(40)41/h6-7,9-10,12-13,22-23,25-26H,2-5,8,11,14-21,31H2,1H3,(H,33,35)(H,36,38)(H,40,41)(H3,32,34,37,39)/b7-6-,10-9-,13-12-/t25-,26-/m0/s1 INCHIAUX=JZFHEVRGVYFBFB-ZBAOXALVSA-N PUBMED=AP_201.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274558 SCANS=1888 51.459011 1683.140015 71.086189 3311.02002 73.999336 1552.329956 74.256233 1785.569946 74.824989 1730.800049 88.112671 28088.740234 93.070862 2659.399902 99.044357 9843.150391 109.101936 2272.949951 119.085869 4137.629883 121.10183 2329.189941 123.063988 1890.97998 144.080719 20464.199219 145.084625 5972.799805 145.102432 2905.52002 156.081345 5443.569824 157.102325 2883.429932 159.116959 2997.25 161.108536 3873.629883 163.112259 5704.160156 170.15419 5299.279785 184.076859 5147.240234 186.149475 6322.27002 195.117722 2155.48999 197.132767 3388.409912 202.087189 2120.449951 211.147385 2863.659912 218.373505 1972.75 249.163818 1930.089966 250.216522 5645.700195 271.182465 3394.76001 289.192139 2664.330078 305.226654 7804.259766 314.226379 3606.76001 323.237274 9002.519531 333.222443 5610.129883 351.230652 18116.580078 369.24472 3361.129883 420.326447 5179.410156 438.33786 5157.0 456.346497 39859.941406 554.2995 4222.120117 572.310913 2926.209961 572.394165 15970.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016274560 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274560 SCANS=1889 60.716671 1545.170044 63.826221 1768.25 65.039528 2125.659912 84.081444 12646.509766 86.097107 14690.480469 91.054848 46151.570312 93.070831 1921.329956 95.049767 22570.359375 97.225868 1701.859985 107.049301 4135.52002 109.065453 3053.719971 118.065231 3389.01001 119.049408 120605.59375 121.065102 4535.589844 123.044273 187622.796875 130.086227 6969.450195 132.101868 2681.780029 136.07576 595286.75 142.086517 1878.359985 145.063675 2051.679932 145.852249 1731.180054 147.044113 90516.257812 147.112549 4653.549805 158.026962 2627.389893 160.075684 2509.060059 162.09079 2065.969971 165.054657 514753.15625 172.075592 14292.660156 176.037094 2310.800049 182.081223 525191.125 188.036438 3982.050049 189.102005 2624.389893 200.070786 6674.529785 204.031738 7372.75 217.096649 3456.48999 222.041748 2002.949951 232.027283 2638.090088 289.120667 7231.379883 299.104919 4709.069824 317.081879 2242.860107 317.115814 29832.539062 346.176361 12181.919922 363.202118 11576.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016274562 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_201.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274562 SCANS=1890 63.811459 1329.689941 64.465782 1363.630005 69.070763 19210.25 70.065697 1818.48999 71.049957 41428.5 74.096977 1885.089966 81.034172 2977.870117 82.065773 9074.5 84.081551 9069.209961 86.096947 7582.959961 90.055656 9278.330078 90.977333 2720.77002 98.054207 2468.629883 98.06057 28290.410156 99.044594 419968.5 102.055351 12483.969727 110.06044 73864.023438 112.076134 57250.460938 121.363487 1704.73999 129.102386 197585.78125 130.086395 6571.069824 138.127899 5102.580078 148.076157 2688.449951 158.117401 6237.799805 166.122726 19466.460938 175.144028 29552.529297 176.070511 1760.089966 181.118301 3371.02002 181.133469 52586.109375 209.128433 683190.9375 227.138885 245947.828125 228.158569 1823.22998 255.112457 1597.959961 255.170013 40899.460938 269.246155 1664.569946 273.124359 2371.22998 273.180115 6019.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274564 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_201.mzML:scan:1985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274564 SCANS=1891 53.039188 1424.51001 56.50174 1557.209961 57.78878 1344.469971 69.070602 1934.47998 70.724136 1464.72998 86.06102 2008.180054 91.054787 26858.580078 92.379822 1532.23999 93.070427 53385.191406 95.049599 10750.709961 97.327751 1535.589966 103.054657 37721.53125 105.045036 3748.52002 112.075912 23022.220703 113.078362 1490.73999 121.065033 556659.9375 133.017349 1886.920044 149.095871 17494.300781 164.07074 5391.180176 193.085922 36577.269531 210.112228 6660.029785 232.133087 27008.150391 260.164734 3745.659912 276.122772 9856.080078 304.154083 547795.9375 349.151764 3439.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016274566 PEPMASS=465.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-aspartate_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H40N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(19-23(29)30)24(31)26-20(2)25(32)33/h7-8,10-11,13-14,20-21H,3-6,9,12,15-19H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)/p-1/b8-7-,11-10-,14-13-/t20-,21-/m0/s1 INCHIAUX=IPKPGXVZHFECIV-MMBJSISLSA-M PUBMED=AP_201.mzML:scan:2210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274566 SCANS=1892 55.018631 4564.72998 61.700142 1681.369995 68.128258 1503.609985 71.32251 1585.869995 72.04512 3579.310059 82.236969 1530.599976 87.341858 1555.599976 88.112869 2226.879883 89.503067 1577.420044 89.952652 1674.050049 97.065231 22783.720703 106.26358 1540.459961 114.091713 21722.720703 145.247284 2053.790039 160.048828 1672.219971 172.0224 1646.339966 174.295853 1875.790039 184.16951 340203.28125 199.061996 1839.76001 407.048767 1802.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016274568 PEPMASS=408.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24-19(21)22-9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,27)(H,28,29)(H3,21,22,24,26)/t12?,14-,15-/m0/s1 INCHIAUX=ZBWHETKYOKZTEK-ZRNAQANOSA-N PUBMED=AP_201.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274568 SCANS=1893 62.422958 1500.079956 69.034187 4259.310059 80.920303 1468.530029 87.044434 2551.929932 115.075127 1989.319946 133.085648 2061.860107 155.07019 2077.310059 224.068039 1573.26001 321.122223 3796.560059 390.215118 4699.799805 408.225311 58227.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016274570 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-14(22)10-9-12(18)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t11-,12-,15-/m0/s1 INCHIAUX=QYWGBDIZUKWGND-HUBLWGQQSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274570 SCANS=1894 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274573 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-14(22)10-9-12(18)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t11-,12-,15-/m0/s1 INCHIAUX=QYWGBDIZUKWGND-HUBLWGQQSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274573 SCANS=1895 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274574 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-isoleucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-4-6-9-13(19)18-10-7-8-12(18)15(20)17-14(16(21)22)11(3)5-2/h6,9,11-12,14H,4-5,7-8,10H2,1-3H3,(H,17,20)(H,21,22)/b9-6+/t11-,12-,14-/m0/s1 INCHIAUX=ZHVHHGBHXJNQFS-NFJBAMSLSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274574 SCANS=1896 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274576 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274576 SCANS=1897 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016274578 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274578 SCANS=1898 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274579 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_201.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274579 SCANS=1899 70.065941 130661.703125 74.024361 3837.030029 77.996048 1331.380005 86.096863 2726.219971 90.055458 7880.589844 91.058907 2828.540039 102.128166 1837.630005 111.833214 1398.170044 112.112541 2315.27002 116.070953 586415.4375 122.027046 6732.680176 130.065125 2171.919922 140.670807 1376.52002 151.98349 6069.620117 157.812515 1602.5 172.060776 1793.060059 232.026138 2424.530029 245.150085 1480.119995 273.003693 1907.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016274580 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_201.mzML:scan:1985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274580 SCANS=1900 53.039188 1424.51001 56.50174 1557.209961 57.78878 1344.469971 69.070602 1934.47998 70.724136 1464.72998 86.06102 2008.180054 91.054787 26858.580078 92.379822 1532.23999 93.070427 53385.191406 95.049599 10750.709961 97.327751 1535.589966 103.054657 37721.53125 105.045036 3748.52002 112.075912 23022.220703 113.078362 1490.73999 121.065033 556659.9375 133.017349 1886.920044 149.095871 17494.300781 164.07074 5391.180176 193.085922 36577.269531 210.112228 6660.029785 232.133087 27008.150391 260.164734 3745.659912 276.122772 9856.080078 304.154083 547795.9375 349.151764 3439.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016274583 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_201.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274583 SCANS=1901 63.811459 1329.689941 64.465782 1363.630005 69.070763 19210.25 70.065697 1818.48999 71.049957 41428.5 74.096977 1885.089966 81.034172 2977.870117 82.065773 9074.5 84.081551 9069.209961 86.096947 7582.959961 90.055656 9278.330078 90.977333 2720.77002 98.054207 2468.629883 98.06057 28290.410156 99.044594 419968.5 102.055351 12483.969727 110.06044 73864.023438 112.076134 57250.460938 121.363487 1704.73999 129.102386 197585.78125 130.086395 6571.069824 138.127899 5102.580078 148.076157 2688.449951 158.117401 6237.799805 166.122726 19466.460938 175.144028 29552.529297 176.070511 1760.089966 181.118301 3371.02002 181.133469 52586.109375 209.128433 683190.9375 227.138885 245947.828125 228.158569 1823.22998 255.112457 1597.959961 255.170013 40899.460938 269.246155 1664.569946 273.124359 2371.22998 273.180115 6019.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274586 PEPMASS=408.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-14(8-5-10-22-19(20)21)17(26)24-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=CBSORKJJMWWFCE-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274586 SCANS=1902 62.422958 1500.079956 69.034187 4259.310059 80.920303 1468.530029 87.044434 2551.929932 115.075127 1989.319946 133.085648 2061.860107 155.07019 2077.310059 224.068039 1573.26001 321.122223 3796.560059 390.215118 4699.799805 408.225311 58227.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016274588 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_201.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274588 SCANS=1903 50.413219 1725.319946 51.024078 3622.98999 74.024811 2099.929932 74.097473 2271.530029 77.039467 5248.169922 79.054871 13338.370117 91.054573 14757.589844 92.548103 2636.949951 93.070518 30253.099609 95.049667 11791.299805 102.046654 1987.430054 103.05468 186591.5625 105.044762 3502.060059 107.049583 51786.179688 118.065353 2362.879883 119.073357 3756.189941 120.081062 3899539.25 131.049255 115228.84375 136.568726 2144.100098 148.075012 3828.290039 149.050415 2329.949951 149.059799 107468.96875 166.086288 2050890.375 167.070511 2976.530029 264.793579 2208.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016274591 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_201.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274591 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274591 SCANS=1904 76.267769 1394.719971 89.921028 1439.949951 120.080978 2834.699951 120.425888 1399.349976 121.211777 1469.920044 121.775879 1517.640015 160.075775 6206.879883 164.920929 2260.070068 188.068207 126758.84375 218.303116 1347.150024 348.145844 1564.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016274593 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274593 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274593 SCANS=1905 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016274595 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274595 SCANS=1906 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274597 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)20-13(10-11-14(19)22)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=DTUCGROCERYITO-BBRMVZONSA-N PUBMED=AP_201.mzML:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274597 SCANS=1907 53.660671 1370.449951 54.812019 1219.150024 55.05521 3108.5 57.326839 1456.949951 60.774921 1356.119995 66.0522 1265.359985 70.160118 1211.390015 71.387611 1330.310059 74.024513 1969.380005 83.04512 3008.439941 83.049797 49465.890625 87.54953 1386.660034 102.055267 4735.0 116.869522 1596.880005 130.086487 5511.859863 133.701477 1394.089966 137.756256 1495.040039 183.532104 1529.459961 198.123718 24572.0 237.159714 6487.689941 244.165878 5043.060059 247.874756 1645.920044 280.165527 76963.546875 290.205994 4174.379883 299.205353 1651.040039 308.682159 1735.540039 326.207367 9846.169922 336.070435 1742.25 END IONS BEGIN IONS TITLE=CCMSLIB00016274600 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-valine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)14(19)17-8-6-7-11(17)13(18)16-12(9(2)3)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=ZPZFHIQCAUZPHP-AMYKANGRSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274600 SCANS=1908 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274602 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-WUFINQPMSA-N PUBMED=AP_201.mzML:scan:3296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274602 SCANS=1909 53.73151 1518.800049 60.269379 1463.109985 64.921204 1706.150024 68.008179 1713.650024 85.896187 1794.0 98.962936 1774.079956 107.527763 1799.810059 112.750481 1707.410034 113.071426 4683.339844 144.080795 5319.220215 144.356293 2079.889893 150.431381 1675.77002 155.117508 8911.719727 198.123703 48518.648438 215.5578 1728.900024 226.032959 3242.26001 244.166702 4427.149902 324.325287 10094.830078 434.315033 2294.040039 510.427338 4632.970215 556.447937 2556.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016274604 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-leucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-6-8-13(19)18-14(11(5)7-2)15(20)17-12(16(21)22)9-10(3)4/h10-12,14H,7,9H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-,14-/m0/s1 INCHIAUX=ITQKCNTWFPHJCX-OBJOEFQTSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274604 SCANS=1910 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274606 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-15-12-11-13-17(22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=VMHBLVHCYMJWSF-AOIWGVFYSA-N PUBMED=AP_201.mzML:scan:2882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274606 SCANS=1911 50.465309 1296.060059 55.12352 1399.219971 57.070789 20679.259766 58.065651 1694.630005 64.228249 1681.76001 67.054817 2286.580078 67.068703 1608.02002 70.06562 1497.650024 72.081261 4101.47998 74.024323 10413.269531 83.285263 1622.550049 83.419617 1678.650024 84.081177 2416.969971 98.060516 14562.0 100.800858 1667.709961 102.049026 3336.340088 102.055382 56776.96875 109.101273 6249.049805 113.071198 32561.910156 115.149582 1883.400024 116.071037 11749.55957 119.086121 12951.320312 120.089378 8564.669922 120.261543 1738.040039 121.065102 1904.319946 127.086769 7093.060059 127.111893 29378.939453 130.08638 54785.929688 135.081421 2557.689941 144.080795 6822.569824 144.102142 10309.929688 145.083984 2843.350098 155.117874 60142.96875 156.101593 4400.25 160.075577 2062.800049 167.904297 1750.400024 184.169479 47995.378906 198.123627 386660.59375 199.107788 11769.669922 218.385956 1850.670044 227.138763 18038.740234 244.165405 89037.703125 273.180328 2568.850098 281.22226 15997.980469 290.207184 39893.199219 324.227814 231482.328125 327.264008 5485.540039 370.269623 51087.820312 416.270325 2974.320068 416.316589 3653.110107 416.362091 3289.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016274608 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-16(12(2)3)17(24)21-15(23)11-10-13(19)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,20,22)(H,25,26)(H,21,23,24)/t13-,16-/m0/s1 INCHIAUX=HZXINXJLKORQAQ-BBRMVZONSA-N PUBMED=AP_201.mzML:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274608 SCANS=1912 53.660671 1370.449951 54.812019 1219.150024 55.05521 3108.5 57.326839 1456.949951 60.774921 1356.119995 66.0522 1265.359985 70.160118 1211.390015 71.387611 1330.310059 74.024513 1969.380005 83.04512 3008.439941 83.049797 49465.890625 87.54953 1386.660034 102.055267 4735.0 116.869522 1596.880005 130.086487 5511.859863 133.701477 1394.089966 137.756256 1495.040039 183.532104 1529.459961 198.123718 24572.0 237.159714 6487.689941 244.165878 5043.060059 247.874756 1645.920044 280.165527 76963.546875 290.205994 4174.379883 299.205353 1651.040039 308.682159 1735.540039 326.207367 9846.169922 336.070435 1742.25 END IONS BEGIN IONS TITLE=CCMSLIB00016274610 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(7-5-6-10-18)19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=VOELNUROGOJMGQ-WHOFXGATSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274610 SCANS=1913 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274612 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(7-5-6-10-18)19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=VOELNUROGOJMGQ-WHOFXGATSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274612 SCANS=1914 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274614 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-leucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(13(18)19)15-12(17)9(3)14-11(16)5-6-20-4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MZTZZCDWPOZVSO-UWVGGRQHSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274614 SCANS=1915 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274616 PEPMASS=408.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24(19(21)22)10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H3,21,22)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=AEIZIQUDDCYVCX-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274616 SCANS=1916 62.422958 1500.079956 69.034187 4259.310059 80.920303 1468.530029 87.044434 2551.929932 115.075127 1989.319946 133.085648 2061.860107 155.07019 2077.310059 224.068039 1573.26001 321.122223 3796.560059 390.215118 4699.799805 408.225311 58227.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016274618 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_201.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274618 SCANS=1917 74.175346 1271.22998 91.830437 1274.670044 92.548126 1880.47998 129.069794 2340.149902 130.065643 9121.910156 144.08078 9781.759766 154.065628 3795.939941 158.060104 53940.171875 158.096024 1853.849976 170.059921 4326.169922 172.075714 60412.179688 174.055115 23852.550781 186.091125 5558.160156 200.070679 81840.09375 200.107086 5602.109863 202.086853 1486.359985 216.066238 2283.840088 218.080719 4128.220215 228.10141 1580.0 244.06073 1829.609985 246.1129 3297.370117 262.07074 10756.120117 262.190582 1490.23999 272.091705 5647.330078 275.561279 1541.26001 279.108856 2441.23999 290.101624 3983.570068 308.113098 12367.240234 325.116241 2617.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016274621 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274621 SCANS=1918 50.815941 1280.0 52.35519 1321.410034 56.178699 1291.439941 62.519951 1335.469971 68.677452 1510.829956 77.243118 1483.780029 85.026131 1330.810059 88.11264 16249.209961 89.039352 1940.22998 100.076477 2060.550049 116.049919 4467.140137 118.065399 3957.580078 131.03685 1580.689941 134.059875 3634.050049 144.044464 63632.300781 144.081131 2655.25 160.075714 10911.759766 162.054825 8329.110352 162.091232 3523.080078 172.075684 17114.339844 187.087357 2580.719971 188.034225 186740.125 188.756439 1789.72998 189.103058 2482.050049 200.055771 2077.919922 200.070999 17950.439453 206.045624 1617.209961 215.081482 30771.199219 216.065521 92723.546875 232.096634 11265.94043 243.076523 8483.330078 261.12326 5018.319824 287.17569 5048.149902 290.093903 1424.819946 330.143982 17621.949219 330.181244 30811.189453 331.166199 9396.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016274623 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-NSOVKSMOSA-N PUBMED=AP_201.mzML:scan:3296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274623 SCANS=1919 53.73151 1518.800049 60.269379 1463.109985 64.921204 1706.150024 68.008179 1713.650024 85.896187 1794.0 98.962936 1774.079956 107.527763 1799.810059 112.750481 1707.410034 113.071426 4683.339844 144.080795 5319.220215 144.356293 2079.889893 150.431381 1675.77002 155.117508 8911.719727 198.123703 48518.648438 215.5578 1728.900024 226.032959 3242.26001 244.166702 4427.149902 324.325287 10094.830078 434.315033 2294.040039 510.427338 4632.970215 556.447937 2556.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016274625 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=KKMRUGMZQROGKY-NSOVKSMOSA-N PUBMED=AP_201.mzML:scan:3296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274625 SCANS=1920 53.73151 1518.800049 60.269379 1463.109985 64.921204 1706.150024 68.008179 1713.650024 85.896187 1794.0 98.962936 1774.079956 107.527763 1799.810059 112.750481 1707.410034 113.071426 4683.339844 144.080795 5319.220215 144.356293 2079.889893 150.431381 1675.77002 155.117508 8911.719727 198.123703 48518.648438 215.5578 1728.900024 226.032959 3242.26001 244.166702 4427.149902 324.325287 10094.830078 434.315033 2294.040039 510.427338 4632.970215 556.447937 2556.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016274627 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12+,14-/m1/s1 INCHIAUX=HLKUDVPMCGKFHO-VFJKSUPXSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274627 SCANS=1921 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274629 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12+,14-/m1/s1 INCHIAUX=HLKUDVPMCGKFHO-VFJKSUPXSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274629 SCANS=1922 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274631 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274631 SCANS=1923 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016274633 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274633 SCANS=1924 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274635 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274635 SCANS=1925 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274637 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-14(10-8-9-12-19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=SIPMWGLAYMTEHZ-YCPHGPKFSA-N PUBMED=AP_201.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274637 SCANS=1926 55.65287 1205.640015 69.918358 1271.959961 83.956879 1444.680054 85.065521 3839.629883 90.887489 1340.380005 98.060432 3985.659912 101.071358 1413.099976 102.05587 2501.409912 103.292267 1527.819946 104.613037 1645.810059 113.07132 19780.900391 114.055283 2240.080078 130.086685 3124.530029 134.004486 1445.209961 142.105621 1487.77002 142.122787 31400.730469 155.117828 25127.650391 161.183334 1858.609985 189.112411 1745.719971 198.123688 163948.234375 199.108032 5613.169922 227.139969 6621.149902 244.165283 14679.719727 282.180817 7369.709961 290.207733 3105.199951 306.107574 3052.209961 328.222595 23843.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016274639 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_201.mzML:scan:2842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274639 SCANS=1927 56.121651 1313.939941 57.11137 1361.890015 64.737556 1383.619995 69.070717 1839.550049 74.764252 1715.72998 85.280273 1398.310059 88.112762 1898.709961 89.06028 10281.299805 92.55423 3565.639893 98.984787 4195.600098 107.483101 1460.890015 112.07576 1990.959961 116.049828 2780.040039 120.413094 2028.650024 128.049622 2165.870117 133.085907 7716.149902 143.060745 2693.929932 144.044434 111399.5625 144.081207 3814.75 146.060181 12542.269531 155.113449 1513.369995 162.054962 4921.419922 171.056076 5491.209961 174.05542 6429.700195 177.112595 3676.810059 187.050064 20444.230469 199.050171 194446.03125 217.061661 4452.689941 241.235428 10547.490234 251.870636 1826.329956 255.11232 24094.619141 272.140808 3068.179932 298.118164 49623.480469 316.130585 4270.52002 327.20285 2398.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016274641 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=JOWHBSKHXAFPEI-OSAQELSMSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274641 SCANS=1928 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274644 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=JOWHBSKHXAFPEI-OSAQELSMSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274644 SCANS=1929 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274646 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-valine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=KNCRWSJEUJUKEB-KGYLQXTDSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274646 SCANS=1930 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274648 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12-,14-/m0/s1 INCHIAUX=LDJNPRVZSFUVRG-XVXXKJFYSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274648 SCANS=1931 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274650 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12-,14-/m0/s1 INCHIAUX=LDJNPRVZSFUVRG-XVXXKJFYSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274650 SCANS=1932 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274652 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_201.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274652 SCANS=1933 50.466549 1240.300049 55.018749 3062.939941 56.365608 1107.369995 60.089989 1189.089966 66.17099 1244.890015 82.130379 1534.829956 84.960487 1657.849976 87.0448 10946.330078 90.977226 2006.890015 94.065514 1590.829956 106.065071 1666.219971 115.039398 12332.519531 115.075867 6162.899902 118.06488 1641.540039 120.044746 20493.960938 121.065018 3474.199951 130.065323 38864.949219 130.074707 3258.850098 133.049759 1904.109985 143.070343 58053.070312 144.044312 3770.209961 144.080841 23523.599609 146.059845 1438.719971 148.075729 89928.15625 154.065414 1771.160034 158.060074 59270.011719 162.091278 72631.9375 172.075577 42882.988281 176.070572 2094.820068 190.086334 72709.65625 200.070587 50277.050781 200.08963 1866.670044 218.081146 138358.78125 236.126923 6615.109863 236.163879 2354.959961 246.112915 6762.240234 253.115265 2025.52002 256.708679 1414.75 279.494019 1609.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016274653 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-proline (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=RQAOFIAJZSZKTK-AAEUAGOBSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274653 SCANS=1934 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274655 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-9(4-3-5-17-14(15)16)12(21)19-10(7-24)13(22)23/h8-10,24H,3-7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=KOYFHEKZEUJBFU-UWVGGRQHSA-N PUBMED=AP_201.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274655 SCANS=1935 50.404049 1429.98999 55.055141 23044.669922 55.057598 2572.330078 56.01421 3621.560059 56.0504 2653.689941 58.5299 1472.530029 69.034309 9698.219727 70.06588 8063.680176 72.081543 3503.75 74.024483 15807.889648 77.663147 1883.560059 80.456642 1627.550049 84.081421 8012.240234 98.060547 369591.40625 101.071388 6067.319824 102.055412 61960.621094 110.096619 2647.350098 112.112701 2206.709961 113.071251 65215.519531 114.05526 6223.919922 115.055107 1789.300049 116.070877 13362.639648 117.058151 2893.439941 127.086441 10528.400391 128.07077 7821.189941 130.065308 17768.150391 130.086319 53616.359375 132.081009 3864.840088 144.081146 8942.580078 144.101929 19412.240234 153.10202 5548.459961 154.134308 4621.160156 155.070694 3727.199951 155.104965 3422.699951 155.117798 72639.632812 156.101822 9249.860352 158.096649 6340.859863 160.075714 138249.125 167.073303 2751.840088 168.080933 14237.660156 177.1017 10218.019531 180.113403 4706.810059 181.097687 2563.659912 186.091339 131824.328125 198.104126 2905.929932 198.109818 3413.73999 198.123657 208054.28125 199.107605 22638.390625 224.102875 219878.5625 226.154999 20027.490234 227.138779 39831.140625 232.075729 2080.330078 242.113358 87196.328125 250.086075 2231.790039 254.680939 1726.689941 270.144623 719374.25 316.186615 22332.949219 362.185425 3627.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016274657 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=HLKUDVPMCGKFHO-XVXXKJFYSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274657 SCANS=1936 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274658 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=HLKUDVPMCGKFHO-XVXXKJFYSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274658 SCANS=1937 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274660 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-isoleucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(13(18)19)15-12(17)9(3)14-10(16)6-7-20-4/h8-9,11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=GYRKHUMCHSSAOK-QXEWZRGKSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274660 SCANS=1938 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274662 PEPMASS=455.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C26H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29)28-24(21(2)3)25(30)27-22(4)26(31)32/h21-22,24H,5-20H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/t22-,24-/m0/s1 INCHIAUX=SFNCGVPQWWDHEF-UPVQGACJSA-N PUBMED=AP_201.mzML:scan:3012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274662 SCANS=1939 55.05518 1935.209961 65.445419 1342.709961 67.054817 2840.530029 69.070686 9743.049805 72.051292 1370.76001 72.08136 3133.149902 74.644707 1332.180054 79.054848 1768.5 81.070374 3137.659912 83.086357 2380.439941 83.754883 2021.880005 84.081688 2672.969971 86.088676 1681.810059 86.097099 5666.22998 88.076309 1553.660034 88.112244 1766.829956 89.060204 6714.649902 91.054916 2238.76001 95.086143 5940.870117 96.925484 1653.449951 97.101517 2300.550049 107.086014 2055.560059 109.101646 6564.350098 112.076233 15546.280273 121.065041 5503.669922 121.101112 2512.330078 129.093018 3197.120117 129.102402 51557.03125 133.086227 4030.449951 137.135056 1938.689941 144.080978 21668.599609 144.775925 1817.579956 154.122238 3199.780029 155.126953 1899.579956 156.138626 4176.069824 171.149048 4240.700195 172.152496 2029.130005 173.164993 2924.889893 175.144302 4137.850098 186.182281 1733.780029 195.12291 6660.850098 197.127563 1959.449951 214.216141 13060.509766 225.159256 1791.579956 242.247559 3375.409912 245.225861 2970.330078 336.325104 3827.27002 339.065826 1717.030029 347.031006 1831.410034 353.352417 3604.169922 363.29892 2422.620117 391.33139 65845.65625 396.419067 5230.279785 437.409119 8138.490234 455.276123 5835.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016274664 PEPMASS=589.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=JXTBNCGIJSVQMK-APGVRMINSA-N PUBMED=AP_201.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274664 SCANS=1940 53.42112 2838.840088 60.659611 2253.719971 70.384178 2143.719971 71.086418 9836.089844 83.501778 2260.649902 88.112694 121526.007812 91.054787 3365.98999 93.070824 3970.080078 95.086258 7666.680176 98.791618 2415.659912 101.463402 2800.590088 102.165077 2334.530029 104.013527 2460.580078 105.070702 6051.430176 107.086327 5857.319824 109.101479 4796.22998 117.09127 6093.100098 119.086243 8188.379883 121.101807 8853.330078 131.085663 4401.27002 133.101532 4049.620117 135.117096 3179.800049 145.101624 10413.610352 146.036789 2477.959961 147.117584 8533.969727 149.095978 4226.439941 151.486389 2613.610107 155.084839 3602.659912 157.102386 3324.689941 159.117264 11158.019531 163.11142 18059.519531 169.101868 3793.360107 170.153931 23971.310547 171.11676 6755.450195 173.134705 3372.560059 183.117203 5671.209961 184.170074 3480.340088 185.13298 8970.099609 185.225769 2799.169922 195.117462 11875.519531 197.133133 11481.5 199.148697 5320.830078 200.163757 2788.72998 204.049164 2659.429932 209.132858 4477.549805 211.148529 9662.230469 213.128067 3177.370117 213.163864 3732.889893 215.143082 4159.759766 223.148865 6479.720215 227.14296 3629.23999 227.179565 2907.47998 229.158905 4753.450195 235.147675 3531.25 236.201385 7283.410156 237.165039 7233.160156 241.119843 3527.51001 241.517212 3111.120117 243.137787 5350.339844 249.164795 3741.719971 250.215164 20577.390625 255.174362 6061.069824 279.176025 4410.779785 291.210968 5452.540039 305.22583 29397.679688 309.222137 3094.590088 323.236847 28953.310547 333.221344 22630.179688 351.231567 55955.378906 369.242767 13847.650391 420.325623 5770.620117 438.34024 15604.679688 456.290863 2357.080078 456.346863 147550.75 572.430603 224957.4375 589.384644 3565.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274666 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274666 SCANS=1941 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274668 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274668 SCANS=1942 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274669 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_201.mzML:scan:3521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274669 SCANS=1943 50.040642 1848.77002 50.988171 1793.77002 63.400841 2116.27002 66.565376 2129.77002 67.400627 2313.830078 72.045128 6333.129883 74.097122 12501.379883 88.112556 2477.47998 92.545998 4280.680176 95.086128 2008.680054 97.372452 2341.290039 100.076172 24083.880859 109.112671 2512.899902 142.122498 6797.080078 156.138748 5769.109863 170.154007 4268.080078 214.370316 2517.780029 240.232574 2931.280029 242.24646 3872.139893 336.325806 151005.765625 350.340302 7961.040039 419.702576 2772.530029 438.466095 4851.160156 516.619019 3510.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016274671 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_201.mzML:scan:551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274671 SCANS=1944 52.387852 1097.560059 55.055031 4399.899902 78.331848 1248.160034 83.049759 26898.630859 86.097054 15493.290039 91.492607 1311.619995 92.547562 1757.160034 105.621132 1569.670044 105.976349 1276.180054 111.510597 1346.77002 119.10717 1425.079956 120.995857 12037.379883 122.02726 4744.629883 140.30658 1307.119995 142.709854 1181.319946 144.080963 6664.47998 152.070679 3483.629883 153.999023 1767.869995 154.198441 1583.339966 156.047989 2913.97998 162.070206 1586.23999 170.08168 1783.680054 202.053207 77268.53125 204.068512 10076.009766 238.097412 41216.800781 323.18634 19934.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274673 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274673 SCANS=1945 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274675 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_201.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274675 SCANS=1946 50.67226 1027.209961 53.903252 1102.680054 54.302761 1178.609985 61.29134 1241.839966 67.236282 1306.660034 77.757133 1425.050049 84.081558 2125.48999 86.097099 45472.769531 91.054848 25051.490234 95.049767 10017.219727 97.879929 1643.819946 119.049393 51210.859375 121.064957 2142.810059 123.044289 73238.15625 131.129166 1622.390015 132.10202 48376.699219 136.075775 241722.96875 144.013596 4385.169922 144.997192 3118.110107 147.044067 38466.769531 165.054672 209895.59375 182.081177 196431.28125 183.425354 1575.890015 192.032425 5252.899902 268.263336 4088.469971 313.319824 3450.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016274677 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_201.mzML:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274677 SCANS=1947 56.015011 1330.780029 56.27705 1336.469971 56.401798 1191.5 71.086243 6712.709961 72.081459 9252.290039 89.060226 5356.359863 92.546478 2827.179932 95.060898 3068.469971 99.080727 4483.490234 102.055389 6970.149902 111.67852 1575.25 112.087502 2789.550049 113.071358 15882.839844 127.086792 5227.549805 130.086426 6918.529785 133.085724 2428.72998 145.060165 7689.970215 154.133575 2254.639893 155.117905 57913.050781 156.10173 3415.149902 170.153839 11446.530273 172.144363 6123.839844 173.09256 10224.160156 185.092438 2208.179932 198.123657 122337.8125 199.107132 2225.899902 199.498779 1519.890015 207.730865 2064.389893 227.13884 42415.03125 244.165512 55019.289062 255.671677 1658.72998 297.99057 1819.359985 342.197693 2925.600098 342.238312 49842.121094 347.566589 1699.73999 370.28418 2035.02002 389.168365 2136.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016274679 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_201.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274679 SCANS=1948 61.064991 1372.130005 61.125568 1226.27002 63.637779 1560.060059 68.5532 1675.189941 71.085861 1569.25 72.081467 6173.779785 75.217453 1316.52002 89.060226 5945.549805 98.060303 1564.099976 99.08091 1723.109985 102.055367 5488.100098 113.071259 12728.290039 127.086807 5280.580078 130.086319 3576.280029 133.086319 3500.629883 136.494171 1747.01001 145.061157 4130.620117 151.7341 1597.430054 155.117828 45530.109375 170.15387 10957.730469 172.075485 2371.48999 172.143906 3534.399902 173.091858 6437.569824 177.111923 2029.709961 189.102676 4829.97998 198.123627 100820.3125 225.272217 1662.98999 227.138779 28098.179688 244.165359 33339.480469 257.670502 1445.709961 273.159149 2326.899902 287.174652 2213.899902 342.238586 29027.539062 371.226105 1544.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016274680 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_201.mzML:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274680 SCANS=1949 51.366032 1508.290039 71.086327 8700.580078 74.024422 2692.889893 77.525467 1368.47998 89.060211 5205.560059 98.06057 4626.919922 99.080994 6150.350098 102.05542 15273.009766 113.071327 12006.769531 116.07093 4482.569824 130.08638 17426.259766 133.086273 4787.169922 144.102051 3259.679932 153.640182 1572.290039 155.117828 19709.390625 156.138199 27757.720703 174.030609 1610.530029 177.11171 3271.399902 186.090836 1782.680054 198.123642 143534.78125 199.107986 3713.870117 227.139099 4384.370117 244.165405 36386.769531 253.190521 3501.76001 290.207611 15581.849609 296.196716 50700.871094 342.238739 19789.490234 352.510254 1709.48999 371.225739 2077.870117 388.138885 3201.22998 391.262054 1652.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016274681 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-isoleucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-6-9-12(19)17-13(10(4)7-2)15(20)18-14(16(21)22)11(5)8-3/h10-11,13-14H,7-8H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,13-,14-/m0/s1 INCHIAUX=GZSGKHJREDEEHF-IMIFBBOLSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274681 SCANS=1950 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274682 PEPMASS=408.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24-19(21)22-10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,26)(H,27,28)(H3,21,22,24,25)/t14-,15-/m0/s1 INCHIAUX=PCRRTQUUXNFJPY-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274682 SCANS=1951 62.422958 1500.079956 69.034187 4259.310059 80.920303 1468.530029 87.044434 2551.929932 115.075127 1989.319946 133.085648 2061.860107 155.07019 2077.310059 224.068039 1573.26001 321.122223 3796.560059 390.215118 4699.799805 408.225311 58227.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016274683 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-12(8-9-13(18)21)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=FVNLMMUHFKHSME-XVXXKJFYSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274683 SCANS=1952 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274685 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-12(8-9-13(18)21)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=FVNLMMUHFKHSME-XVXXKJFYSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274685 SCANS=1953 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274687 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_201.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274687 SCANS=1954 60.716671 1545.170044 63.826221 1768.25 65.039528 2125.659912 84.081444 12646.509766 86.097107 14690.480469 91.054848 46151.570312 93.070831 1921.329956 95.049767 22570.359375 97.225868 1701.859985 107.049301 4135.52002 109.065453 3053.719971 118.065231 3389.01001 119.049408 120605.59375 121.065102 4535.589844 123.044273 187622.796875 130.086227 6969.450195 132.101868 2681.780029 136.07576 595286.75 142.086517 1878.359985 145.063675 2051.679932 145.852249 1731.180054 147.044113 90516.257812 147.112549 4653.549805 158.026962 2627.389893 160.075684 2509.060059 162.09079 2065.969971 165.054657 514753.15625 172.075592 14292.660156 176.037094 2310.800049 182.081223 525191.125 188.036438 3982.050049 189.102005 2624.389893 200.070786 6674.529785 204.031738 7372.75 217.096649 3456.48999 222.041748 2002.949951 232.027283 2638.090088 289.120667 7231.379883 299.104919 4709.069824 317.081879 2242.860107 317.115814 29832.539062 346.176361 12181.919922 363.202118 11576.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016274689 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_201.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274689 SCANS=1955 51.691078 1090.439941 51.98716 1285.640015 69.070686 23492.060547 72.081451 1281.180054 75.168533 1257.51001 84.045128 5382.839844 86.097076 530666.25 101.089897 1450.26001 112.039787 4278.799805 129.747406 1675.930054 130.050156 2099.050049 132.10202 560796.8125 140.034119 16404.560547 158.044876 33708.308594 218.091263 2940.350098 289.199615 1909.839966 309.110565 1657.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016274691 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-16(23)21-17(24)13-14(20)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,24)/t14-,15-/m0/s1 INCHIAUX=XDPPVAFSHHHSGV-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274691 SCANS=1956 59.584202 1449.569946 59.88266 1161.47998 63.64455 1333.51001 67.907501 1413.089966 72.081322 4703.350098 73.661209 1311.640015 74.528084 1635.930054 91.002251 1450.530029 96.081467 1408.439941 98.060471 4698.419922 102.055412 6469.779785 111.949783 1586.76001 113.071327 16118.530273 127.086639 2692.040039 130.086487 4581.5 130.139008 1813.560059 137.096008 1504.459961 145.060959 3824.570068 155.117966 41644.339844 166.122681 9675.799805 172.144104 2044.569946 173.092224 3815.790039 185.09108 1737.119995 197.005508 1850.920044 198.123657 65535.128906 198.142181 3241.26001 227.13887 24012.970703 244.165771 13869.990234 261.951965 1582.26001 266.188171 1900.780029 326.955566 1708.5 338.168884 3157.899902 338.207092 27482.25 409.710632 1821.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016274693 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)21-16(12(2)3)17(24)20-13(18(25)26)10-11-14(19)22/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=CIFQROCIKWRHMZ-BBRMVZONSA-N PUBMED=AP_201.mzML:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274693 SCANS=1957 53.660671 1370.449951 54.812019 1219.150024 55.05521 3108.5 57.326839 1456.949951 60.774921 1356.119995 66.0522 1265.359985 70.160118 1211.390015 71.387611 1330.310059 74.024513 1969.380005 83.04512 3008.439941 83.049797 49465.890625 87.54953 1386.660034 102.055267 4735.0 116.869522 1596.880005 130.086487 5511.859863 133.701477 1394.089966 137.756256 1495.040039 183.532104 1529.459961 198.123718 24572.0 237.159714 6487.689941 244.165878 5043.060059 247.874756 1645.920044 280.165527 76963.546875 290.205994 4174.379883 299.205353 1651.040039 308.682159 1735.540039 326.207367 9846.169922 336.070435 1742.25 END IONS BEGIN IONS TITLE=CCMSLIB00016274695 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=KISDJTHYZGZXMG-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274695 SCANS=1958 50.815941 1280.0 52.35519 1321.410034 56.178699 1291.439941 62.519951 1335.469971 68.677452 1510.829956 77.243118 1483.780029 85.026131 1330.810059 88.11264 16249.209961 89.039352 1940.22998 100.076477 2060.550049 116.049919 4467.140137 118.065399 3957.580078 131.03685 1580.689941 134.059875 3634.050049 144.044464 63632.300781 144.081131 2655.25 160.075714 10911.759766 162.054825 8329.110352 162.091232 3523.080078 172.075684 17114.339844 187.087357 2580.719971 188.034225 186740.125 188.756439 1789.72998 189.103058 2482.050049 200.055771 2077.919922 200.070999 17950.439453 206.045624 1617.209961 215.081482 30771.199219 216.065521 92723.546875 232.096634 11265.94043 243.076523 8483.330078 261.12326 5018.319824 287.17569 5048.149902 290.093903 1424.819946 330.143982 17621.949219 330.181244 30811.189453 331.166199 9396.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016274696 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_201.mzML:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274696 SCANS=1959 53.039379 1931.790039 55.055229 11781.879883 65.81488 2073.76001 77.039482 4002.090088 79.054863 1730.050049 83.04982 4372.52002 91.054771 41175.839844 92.553772 5724.299805 93.07045 94265.40625 95.049507 14969.179688 100.069839 3268.629883 100.076202 44677.570312 103.05468 52283.148438 104.175362 1950.400024 105.044937 5154.029785 105.069733 2265.949951 107.591057 1644.329956 119.049561 2516.389893 120.687798 1980.589966 121.065063 1277856.625 126.091766 2847.97998 128.107559 2630.350098 138.091354 40084.5 146.060516 5107.77002 149.096146 53240.851562 163.249466 1889.26001 164.070541 73420.78125 165.05426 10277.669922 182.081161 5789.580078 192.101791 5223.689941 193.085922 172599.515625 208.060333 6594.189941 210.112381 134253.046875 212.046112 1966.050049 220.133163 127401.03125 236.091675 23056.960938 248.164551 70508.570312 264.122864 44471.820312 292.154114 1062149.0 328.040131 1869.280029 328.996246 2564.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016274698 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274698 SCANS=1960 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016274701 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274701 SCANS=1961 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274703 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274703 SCANS=1962 52.18063 1310.160034 64.1474 1369.5 71.086243 5481.359863 74.786293 1474.219971 80.94854 3678.780029 90.977158 2920.290039 91.054749 3354.560059 91.471977 1393.699951 92.553932 3043.459961 93.070396 9432.910156 99.080963 6163.25 103.054916 5295.350098 121.065018 183814.828125 138.0914 21489.150391 149.096008 8409.990234 158.964035 1635.790039 163.745209 1588.430054 165.054932 2435.5 182.081161 5524.180176 188.034485 4960.939941 193.085922 48549.910156 210.112427 56617.371094 210.132523 3313.290039 236.16449 10041.459961 238.085388 2327.01001 264.195557 30111.640625 266.080841 7158.859863 275.322388 1430.98999 280.154297 24032.189453 308.185425 227531.859375 340.273712 1834.689941 353.211884 18849.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016274706 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274706 SCANS=1963 71.08625 9018.679688 73.888817 1541.810059 76.110153 1321.98999 80.948227 2980.300049 86.216766 1398.130005 90.976982 3592.0 93.070442 4350.0 99.080704 3161.47998 103.054367 3478.949951 121.065018 78131.726562 138.091721 9168.990234 143.002823 1825.810059 149.095871 3169.790039 152.402267 1704.800049 164.107574 1601.329956 188.035049 2330.75 193.085831 20136.349609 210.112167 23406.419922 236.163788 5728.27002 264.196228 11526.580078 280.153625 12425.209961 290.731567 1580.829956 308.185364 101262.648438 353.229401 8237.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016274708 PEPMASS=561.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-proline_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H52N2O6/c1-2-3-4-11-15-26(35)16-12-9-7-5-6-8-10-13-18-30(37)34-23-14-17-29(34)31(38)33-28(32(39)40)24-25-19-21-27(36)22-20-25/h19-22,26,28-29,35-36H,2-18,23-24H2,1H3,(H,33,38)(H,39,40)/t26?,28-,29-/m0/s1 INCHIAUX=BVZRPWDHDIKRFX-DBESADCWSA-N PUBMED=AP_201.mzML:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274708 SCANS=1964 54.507381 1941.0 69.070633 10255.490234 70.715637 1828.969971 73.17881 2374.219971 79.054932 2273.070068 79.442909 2232.280029 81.070328 2838.51001 86.09697 7134.77002 90.977203 3654.620117 93.070534 4913.879883 95.085968 7543.029785 102.055389 6211.649902 105.070259 5613.799805 107.086014 6313.47998 109.101227 3721.659912 112.076073 33914.320312 113.118431 1973.030029 119.08593 3705.899902 121.064842 2253.399902 121.101288 5226.720215 122.779243 2039.329956 123.080566 3266.300049 129.069992 3366.76001 129.102386 116574.140625 130.086594 2763.689941 131.085815 6584.540039 133.100983 5644.609863 141.042053 2042.530029 143.085632 8681.599609 145.101181 14215.910156 147.116409 10854.040039 149.096207 4128.040039 155.085403 4602.810059 157.1017 7189.839844 158.117767 7212.709961 159.081268 2508.439941 159.117111 13994.139648 163.111694 6918.620117 167.086319 2419.459961 169.101761 6982.140137 171.116745 9808.650391 173.096146 3008.26001 173.132629 3763.0 175.110916 2758.449951 175.144058 28152.710938 181.101105 7188.560059 182.108353 2881.780029 183.11644 9997.129883 185.132004 14003.599609 195.116898 17571.660156 197.132294 20542.019531 199.14856 10283.799805 201.128036 2018.75 201.1642 2266.790039 207.117401 3734.550049 208.126175 2573.840088 208.931152 1897.890015 209.132828 13889.759766 211.145447 16370.719727 213.127579 5142.330078 213.162552 2366.01001 215.142776 4869.370117 221.13353 2760.72998 223.148529 11967.320312 225.128143 5511.620117 225.16153 4067.149902 227.143127 5264.939941 229.158463 5006.910156 235.147064 4882.810059 237.16362 13772.429688 239.144012 3253.120117 241.121811 4858.080078 241.158157 4415.52002 243.138443 10430.469727 248.159714 2243.300049 249.163757 5477.529785 251.143478 3137.120117 251.178375 3061.040039 255.1754 6341.560059 259.132446 2885.790039 263.179932 3359.110107 269.153473 4652.790039 277.16156 2859.080078 277.192078 6432.200195 288.922028 5684.290039 291.175903 3729.030029 291.208527 3762.820068 295.242706 2969.76001 305.225861 29045.119141 309.221161 3527.629883 311.201935 3091.209961 315.212311 5507.529785 323.236847 29827.859375 333.22168 19999.039062 341.249695 2445.629883 351.231842 53225.320312 361.696045 2695.120117 369.242371 33587.558594 387.252441 4054.26001 461.318634 6712.009766 464.621368 2199.889893 471.355316 2884.340088 479.328064 6384.709961 497.336823 10428.080078 515.347961 313814.375 561.390869 33853.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016274709 PEPMASS=578.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-proline_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H52N2O6/c1-2-3-4-11-15-26(35)16-12-9-7-5-6-8-10-13-18-30(37)34-23-14-17-29(34)31(38)33-28(32(39)40)24-25-19-21-27(36)22-20-25/h19-22,26,28-29,35-36H,2-18,23-24H2,1H3,(H,33,38)(H,39,40)/t26?,28-,29-/m0/s1 INCHIAUX=BVZRPWDHDIKRFX-DBESADCWSA-N PUBMED=AP_201.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274709 SCANS=1965 52.289021 1680.140015 53.324291 1614.819946 59.887421 1862.569946 64.508949 1813.810059 69.070427 3885.830078 74.082901 1976.119995 81.07016 2075.790039 86.096733 2268.159912 87.78907 2235.090088 93.070236 4015.47998 95.086128 3523.030029 102.055023 3162.530029 107.085663 2896.969971 109.101303 2805.209961 110.970993 1801.170044 112.075943 15145.610352 119.086113 2770.780029 121.10128 2364.340088 121.978287 2109.72998 129.102386 53477.570312 131.085464 5299.899902 143.085205 3823.97998 145.101196 4932.060059 145.800491 1906.650024 147.11705 4988.200195 149.095428 2541.330078 154.083694 2096.370117 155.085083 2883.649902 157.100494 2968.870117 159.116699 7584.109863 163.110748 1991.800049 169.100403 3447.300049 173.130005 2241.560059 175.143845 15555.669922 183.116989 6972.660156 185.096512 2811.469971 185.132065 5158.299805 195.116852 6569.709961 197.132568 7346.290039 199.146988 3870.070068 209.131714 6114.850098 211.146454 9831.120117 223.147934 5818.490234 235.148361 3910.179932 237.163361 4825.100098 243.138962 4550.47998 248.15921 2127.030029 249.16333 2634.949951 255.173431 3857.919922 267.961853 2105.830078 291.20932 2705.590088 305.225494 19997.800781 309.183197 2661.919922 309.217499 2426.209961 315.209564 3118.77002 323.236542 13883.280273 333.221069 11879.299805 351.231049 30006.5 369.243256 12895.110352 465.925659 2236.699951 479.325897 2670.02002 497.339111 6685.279785 515.347778 187798.125 561.388916 55029.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016274711 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-leucine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)17-13(10(4)5)14(19)16-11(15(20)21)8-9(2)3/h9-11,13H,8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=MNXIAIANTIBMHA-AAEUAGOBSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274711 SCANS=1966 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274713 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-13(9-10(2)3)16(23)19-12(17(24)25)7-8-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CMJGSVJDCQCDDV-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274713 SCANS=1967 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274716 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-13(9-10(2)3)16(23)19-12(17(24)25)7-8-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CMJGSVJDCQCDDV-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274716 SCANS=1968 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274718 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-14(21)8-7-12(18)16(23)19-13(17(24)25)9-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZHTRCXMJBKPHQA-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274718 SCANS=1969 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274720 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-14(21)8-7-12(18)16(23)19-13(17(24)25)9-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZHTRCXMJBKPHQA-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274720 SCANS=1970 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274722 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_201.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274722 SCANS=1971 74.175346 1271.22998 91.830437 1274.670044 92.548126 1880.47998 129.069794 2340.149902 130.065643 9121.910156 144.08078 9781.759766 154.065628 3795.939941 158.060104 53940.171875 158.096024 1853.849976 170.059921 4326.169922 172.075714 60412.179688 174.055115 23852.550781 186.091125 5558.160156 200.070679 81840.09375 200.107086 5602.109863 202.086853 1486.359985 216.066238 2283.840088 218.080719 4128.220215 228.10141 1580.0 244.06073 1829.609985 246.1129 3297.370117 262.07074 10756.120117 262.190582 1490.23999 272.091705 5647.330078 275.561279 1541.26001 279.108856 2441.23999 290.101624 3983.570068 308.113098 12367.240234 325.116241 2617.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016274724 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_201.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274724 SCANS=1972 61.107891 1169.949951 61.83189 1264.02002 63.60709 1197.109985 73.54921 1422.949951 84.081177 1981.390015 86.097343 1836.23999 91.054977 7041.890137 95.049812 3465.540039 95.060944 2520.949951 99.04467 2170.75 102.592949 1665.839966 112.087212 6490.410156 119.049431 16807.150391 121.065437 2357.709961 123.044296 26373.029297 136.07576 89126.023438 144.946381 1816.349976 147.044037 12620.94043 165.054672 79243.859375 182.081055 81782.023438 218.048386 3618.02002 237.098862 1823.699951 238.039215 1601.680054 241.030899 1544.52002 256.048248 2260.429932 281.133179 1723.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016274726 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274726 SCANS=1973 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016274728 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274728 SCANS=1974 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274730 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-leucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-6-8-13(19)18-14(11(5)7-2)15(20)17-12(16(21)22)9-10(3)4/h10-12,14H,7,9H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12+,14-/m1/s1 INCHIAUX=ITQKCNTWFPHJCX-MBNYWOFBSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274730 SCANS=1975 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274733 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_201.mzML:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274733 SCANS=1976 53.039379 1931.790039 55.055229 11781.879883 65.81488 2073.76001 77.039482 4002.090088 79.054863 1730.050049 83.04982 4372.52002 91.054771 41175.839844 92.553772 5724.299805 93.07045 94265.40625 95.049507 14969.179688 100.069839 3268.629883 100.076202 44677.570312 103.05468 52283.148438 104.175362 1950.400024 105.044937 5154.029785 105.069733 2265.949951 107.591057 1644.329956 119.049561 2516.389893 120.687798 1980.589966 121.065063 1277856.625 126.091766 2847.97998 128.107559 2630.350098 138.091354 40084.5 146.060516 5107.77002 149.096146 53240.851562 163.249466 1889.26001 164.070541 73420.78125 165.05426 10277.669922 182.081161 5789.580078 192.101791 5223.689941 193.085922 172599.515625 208.060333 6594.189941 210.112381 134253.046875 212.046112 1966.050049 220.133163 127401.03125 236.091675 23056.960938 248.164551 70508.570312 264.122864 44471.820312 292.154114 1062149.0 328.040131 1869.280029 328.996246 2564.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016274735 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12+,15-/m1/s1 INCHIAUX=QMIJNHTWAFXILN-UKAJUAJCSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274735 SCANS=1977 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274737 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12+,15-/m1/s1 INCHIAUX=QMIJNHTWAFXILN-UKAJUAJCSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274737 SCANS=1978 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274739 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274739 SCANS=1979 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274741 PEPMASS=408.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-14(8-5-9-22-19(20)21)17(27)24-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=SWLLJEQWARWBHT-ZRNAQANOSA-N PUBMED=AP_201.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274741 SCANS=1980 62.422958 1500.079956 69.034187 4259.310059 80.920303 1468.530029 87.044434 2551.929932 115.075127 1989.319946 133.085648 2061.860107 155.07019 2077.310059 224.068039 1573.26001 321.122223 3796.560059 390.215118 4699.799805 408.225311 58227.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016274743 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274743 SCANS=1981 56.015011 1330.780029 56.27705 1336.469971 56.401798 1191.5 71.086243 6712.709961 72.081459 9252.290039 89.060226 5356.359863 92.546478 2827.179932 95.060898 3068.469971 99.080727 4483.490234 102.055389 6970.149902 111.67852 1575.25 112.087502 2789.550049 113.071358 15882.839844 127.086792 5227.549805 130.086426 6918.529785 133.085724 2428.72998 145.060165 7689.970215 154.133575 2254.639893 155.117905 57913.050781 156.10173 3415.149902 170.153839 11446.530273 172.144363 6123.839844 173.09256 10224.160156 185.092438 2208.179932 198.123657 122337.8125 199.107132 2225.899902 199.498779 1519.890015 207.730865 2064.389893 227.13884 42415.03125 244.165512 55019.289062 255.671677 1658.72998 297.99057 1819.359985 342.197693 2925.600098 342.238312 49842.121094 347.566589 1699.73999 370.28418 2035.02002 389.168365 2136.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016274745 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274745 SCANS=1982 61.064991 1372.130005 61.125568 1226.27002 63.637779 1560.060059 68.5532 1675.189941 71.085861 1569.25 72.081467 6173.779785 75.217453 1316.52002 89.060226 5945.549805 98.060303 1564.099976 99.08091 1723.109985 102.055367 5488.100098 113.071259 12728.290039 127.086807 5280.580078 130.086319 3576.280029 133.086319 3500.629883 136.494171 1747.01001 145.061157 4130.620117 151.7341 1597.430054 155.117828 45530.109375 170.15387 10957.730469 172.075485 2371.48999 172.143906 3534.399902 173.091858 6437.569824 177.111923 2029.709961 189.102676 4829.97998 198.123627 100820.3125 225.272217 1662.98999 227.138779 28098.179688 244.165359 33339.480469 257.670502 1445.709961 273.159149 2326.899902 287.174652 2213.899902 342.238586 29027.539062 371.226105 1544.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016274747 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274747 SCANS=1983 51.366032 1508.290039 71.086327 8700.580078 74.024422 2692.889893 77.525467 1368.47998 89.060211 5205.560059 98.06057 4626.919922 99.080994 6150.350098 102.05542 15273.009766 113.071327 12006.769531 116.07093 4482.569824 130.08638 17426.259766 133.086273 4787.169922 144.102051 3259.679932 153.640182 1572.290039 155.117828 19709.390625 156.138199 27757.720703 174.030609 1610.530029 177.11171 3271.399902 186.090836 1782.680054 198.123642 143534.78125 199.107986 3713.870117 227.139099 4384.370117 244.165405 36386.769531 253.190521 3501.76001 290.207611 15581.849609 296.196716 50700.871094 342.238739 19789.490234 352.510254 1709.48999 371.225739 2077.870117 388.138885 3201.22998 391.262054 1652.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016274749 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_201.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274749 SCANS=1984 51.691078 1090.439941 51.98716 1285.640015 69.070686 23492.060547 72.081451 1281.180054 75.168533 1257.51001 84.045128 5382.839844 86.097076 530666.25 101.089897 1450.26001 112.039787 4278.799805 129.747406 1675.930054 130.050156 2099.050049 132.10202 560796.8125 140.034119 16404.560547 158.044876 33708.308594 218.091263 2940.350098 289.199615 1909.839966 309.110565 1657.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016274751 PEPMASS=587.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-leucine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C35H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)36-31(27-29-22-24-30(38)25-23-29)34(40)37-32(35(41)42)26-28(2)3/h11-12,22-25,28,31-32,38H,4-10,13-21,26-27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/b12-11-/t31-,32-/m0/s1 INCHIAUX=KIQRTXLMMYMVAE-KCOSZYEGSA-N PUBMED=AP_201.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274751 SCANS=1985 53.697281 2045.540039 62.024422 4525.430176 67.912148 2014.859985 71.086357 16357.540039 74.097107 8309.070312 79.054703 2764.840088 81.070374 7573.759766 86.096977 4578.040039 88.112732 176631.625 89.060539 3467.659912 91.055069 3786.370117 92.547287 4315.220215 93.070686 14170.990234 95.085876 9508.299805 100.076797 2138.800049 105.070488 11140.419922 106.837029 2215.949951 107.085808 10632.790039 109.065979 2369.800049 109.101807 5213.490234 112.075974 5991.529785 117.069977 3857.370117 119.085739 12216.799805 121.065224 5638.040039 121.10125 13686.549805 131.08577 7151.859863 132.101974 70415.15625 133.101242 4960.310059 134.521393 2352.290039 135.081223 2359.169922 135.116791 2867.850098 138.020004 2020.73999 138.090775 3688.27002 142.07872 2386.389893 142.122482 3582.25 143.085709 7766.029785 144.080811 4385.740234 145.101059 19802.849609 147.116882 11495.780273 149.096085 7203.959961 155.085358 6267.529785 156.139267 2647.800049 157.101227 15749.429688 159.081039 2749.590088 159.116959 15644.339844 161.095886 4676.720215 161.132568 3414.399902 163.111664 21092.580078 169.101501 8187.5 170.154144 31112.859375 171.117264 9264.419922 173.096191 3665.419922 173.13179 4052.530029 175.111984 3278.439941 175.148102 2422.290039 181.101471 4936.410156 183.116684 11338.490234 184.170563 7059.109863 185.096695 2478.080078 185.132477 10994.320312 187.111511 5383.0 188.034637 4080.780029 193.101593 2471.679932 195.117142 15981.269531 197.132751 19463.339844 199.111389 2475.75 199.148239 9766.55957 200.164322 6697.549805 201.127167 2823.350098 207.115585 2695.02002 209.132721 11455.209961 210.381592 2265.159912 211.147797 18048.169922 213.127258 6266.839844 213.163635 3637.949951 215.143219 7215.350098 221.132721 3760.689941 223.112595 2619.530029 223.148438 9822.820312 225.128128 8370.030273 225.163513 5344.799805 227.142609 7279.939941 227.179169 3193.310059 229.159393 8256.849609 235.148132 5191.830078 236.201309 9965.330078 237.163284 6840.669922 239.143311 6294.060059 239.17984 4319.959961 240.232483 2671.379883 241.122345 4865.939941 241.158813 5513.439941 243.137955 8026.490234 249.163452 5849.5 250.215729 14468.69043 250.429672 2224.850098 251.180206 5319.189941 253.159164 3792.570068 255.174561 11394.400391 257.153351 5001.680176 261.164612 3306.27002 267.173248 2661.689941 269.190796 2596.75 279.1745 4040.580078 289.196808 2467.290039 291.176849 2644.629883 291.211121 6244.879883 293.19046 3375.419922 297.185211 2359.76001 305.225861 39873.269531 307.239532 3434.110107 309.221771 6004.399902 315.209381 5998.72998 317.229645 3465.469971 323.236877 39713.050781 333.220764 32493.150391 335.23761 11074.629883 351.231628 95354.421875 369.241638 24934.509766 420.324524 11129.509766 422.34082 18299.769531 438.336639 30992.220703 440.351135 22004.210938 456.34726 333795.21875 458.36557 3097.860107 542.383423 41835.730469 552.40686 10685.889648 556.399231 34250.621094 587.448792 5962.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016274753 PEPMASS=604.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C35H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)36-31(27-29-22-24-30(38)25-23-29)34(40)37-32(35(41)42)26-28(2)3/h11-12,22-25,28,31-32,38H,4-10,13-21,26-27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/b12-11-/t31-,32-/m0/s1 INCHIAUX=KIQRTXLMMYMVAE-KCOSZYEGSA-N PUBMED=AP_201.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274753 SCANS=1986 62.591881 1912.01001 74.391373 1900.23999 87.044601 2668.879883 88.112793 10862.650391 92.553917 5448.620117 121.065208 3603.76001 128.69313 2351.040039 132.101837 4363.890137 161.096817 2390.350098 175.146393 2000.380005 177.127121 15488.540039 179.081604 4243.959961 207.100998 3222.040039 225.608582 2355.72998 263.163483 5741.149902 294.180573 2342.830078 305.227539 2725.169922 351.238831 9550.019531 441.352142 4490.009766 456.347351 30009.779297 499.035095 2759.429932 587.442993 3512.52002 604.467651 15811.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016274755 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274755 SCANS=1987 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274757 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-isoleucine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-12(9(3)4)14(19)17-13(15(20)21)10(5)7-2/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=NWRGXXZBBIHOHH-DRZSPHRISA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274757 SCANS=1988 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274759 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-12-9-8-10-14(19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=ODVOOZUINFLXCU-YCPHGPKFSA-N PUBMED=AP_201.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274759 SCANS=1989 55.65287 1205.640015 69.918358 1271.959961 83.956879 1444.680054 85.065521 3839.629883 90.887489 1340.380005 98.060432 3985.659912 101.071358 1413.099976 102.05587 2501.409912 103.292267 1527.819946 104.613037 1645.810059 113.07132 19780.900391 114.055283 2240.080078 130.086685 3124.530029 134.004486 1445.209961 142.105621 1487.77002 142.122787 31400.730469 155.117828 25127.650391 161.183334 1858.609985 189.112411 1745.719971 198.123688 163948.234375 199.108032 5613.169922 227.139969 6621.149902 244.165283 14679.719727 282.180817 7369.709961 290.207733 3105.199951 306.107574 3052.209961 328.222595 23843.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016274761 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_201.mzML:scan:3521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274761 SCANS=1990 50.040642 1848.77002 50.988171 1793.77002 63.400841 2116.27002 66.565376 2129.77002 67.400627 2313.830078 72.045128 6333.129883 74.097122 12501.379883 88.112556 2477.47998 92.545998 4280.680176 95.086128 2008.680054 97.372452 2341.290039 100.076172 24083.880859 109.112671 2512.899902 142.122498 6797.080078 156.138748 5769.109863 170.154007 4268.080078 214.370316 2517.780029 240.232574 2931.280029 242.24646 3872.139893 336.325806 151005.765625 350.340302 7961.040039 419.702576 2772.530029 438.466095 4851.160156 516.619019 3510.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016274763 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274763 SCANS=1991 60.716671 1545.170044 63.826221 1768.25 65.039528 2125.659912 84.081444 12646.509766 86.097107 14690.480469 91.054848 46151.570312 93.070831 1921.329956 95.049767 22570.359375 97.225868 1701.859985 107.049301 4135.52002 109.065453 3053.719971 118.065231 3389.01001 119.049408 120605.59375 121.065102 4535.589844 123.044273 187622.796875 130.086227 6969.450195 132.101868 2681.780029 136.07576 595286.75 142.086517 1878.359985 145.063675 2051.679932 145.852249 1731.180054 147.044113 90516.257812 147.112549 4653.549805 158.026962 2627.389893 160.075684 2509.060059 162.09079 2065.969971 165.054657 514753.15625 172.075592 14292.660156 176.037094 2310.800049 182.081223 525191.125 188.036438 3982.050049 189.102005 2624.389893 200.070786 6674.529785 204.031738 7372.75 217.096649 3456.48999 222.041748 2002.949951 232.027283 2638.090088 289.120667 7231.379883 299.104919 4709.069824 317.081879 2242.860107 317.115814 29832.539062 346.176361 12181.919922 363.202118 11576.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016274765 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274765 SCANS=1992 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274768 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_201.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274768 SCANS=1993 61.107891 1169.949951 61.83189 1264.02002 63.60709 1197.109985 73.54921 1422.949951 84.081177 1981.390015 86.097343 1836.23999 91.054977 7041.890137 95.049812 3465.540039 95.060944 2520.949951 99.04467 2170.75 102.592949 1665.839966 112.087212 6490.410156 119.049431 16807.150391 121.065437 2357.709961 123.044296 26373.029297 136.07576 89126.023438 144.946381 1816.349976 147.044037 12620.94043 165.054672 79243.859375 182.081055 81782.023438 218.048386 3618.02002 237.098862 1823.699951 238.039215 1601.680054 241.030899 1544.52002 256.048248 2260.429932 281.133179 1723.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016274770 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=XKYWZENSJJUPFY-WHOFXGATSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274770 SCANS=1994 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274772 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=XKYWZENSJJUPFY-WHOFXGATSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274772 SCANS=1995 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274774 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274774 SCANS=1996 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274776 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_glycine_L-proline (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-7-8-9-12-16(21)19-14-17(22)20-13-10-11-15(20)18(23)24/h2,15H,1,3-14H2,(H,19,21)(H,23,24)/t15-/m0/s1 INCHIAUX=UHENFOBHSQBMFE-HNNXBMFYSA-N PUBMED=AP_201.mzML:scan:2784 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274776 SCANS=1997 52.511341 1107.910034 71.086349 3960.800049 91.055161 2802.919922 93.070587 5143.279785 95.577713 1264.939941 99.081207 3207.129883 103.054871 3023.379883 121.065033 112813.398438 138.09137 13380.179688 149.096603 4190.990234 149.198715 1471.98999 177.963165 1489.540039 182.081802 3346.840088 186.76442 1450.060059 193.086136 25922.919922 210.0345 1591.040039 210.112671 27412.400391 232.939499 1775.76001 236.165344 5984.049805 246.148087 1502.0 264.195465 15724.080078 275.033447 1551.050049 280.154083 9962.290039 288.59433 1454.380005 308.185394 98489.046875 318.850342 1588.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016274778 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_201.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274778 SCANS=1998 50.466549 1240.300049 55.018749 3062.939941 56.365608 1107.369995 60.089989 1189.089966 66.17099 1244.890015 82.130379 1534.829956 84.960487 1657.849976 87.0448 10946.330078 90.977226 2006.890015 94.065514 1590.829956 106.065071 1666.219971 115.039398 12332.519531 115.075867 6162.899902 118.06488 1641.540039 120.044746 20493.960938 121.065018 3474.199951 130.065323 38864.949219 130.074707 3258.850098 133.049759 1904.109985 143.070343 58053.070312 144.044312 3770.209961 144.080841 23523.599609 146.059845 1438.719971 148.075729 89928.15625 154.065414 1771.160034 158.060074 59270.011719 162.091278 72631.9375 172.075577 42882.988281 176.070572 2094.820068 190.086334 72709.65625 200.070587 50277.050781 200.08963 1866.670044 218.081146 138358.78125 236.126923 6615.109863 236.163879 2354.959961 246.112915 6762.240234 253.115265 2025.52002 256.708679 1414.75 279.494019 1609.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016274780 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-25-22-21-23-27(32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=FFTZUSAMEPOMPA-NSOVKSMOSA-N PUBMED=AP_201.mzML:scan:3296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274780 SCANS=1999 53.73151 1518.800049 60.269379 1463.109985 64.921204 1706.150024 68.008179 1713.650024 85.896187 1794.0 98.962936 1774.079956 107.527763 1799.810059 112.750481 1707.410034 113.071426 4683.339844 144.080795 5319.220215 144.356293 2079.889893 150.431381 1675.77002 155.117508 8911.719727 198.123703 48518.648438 215.5578 1728.900024 226.032959 3242.26001 244.166702 4427.149902 324.325287 10094.830078 434.315033 2294.040039 510.427338 4632.970215 556.447937 2556.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016274783 PEPMASS=465.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-aspartic acid_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H40N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(19-23(29)30)24(31)26-20(2)25(32)33/h7-8,10-11,13-14,20-21H,3-6,9,12,15-19H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)/b8-7-,11-10-,14-13-/t20-,21-/m0/s1 INCHIAUX=IPKPGXVZHFECIV-MMBJSISLSA-N PUBMED=AP_201.mzML:scan:2210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274783 SCANS=2000 55.018631 4564.72998 61.700142 1681.369995 68.128258 1503.609985 71.32251 1585.869995 72.04512 3579.310059 82.236969 1530.599976 87.341858 1555.599976 88.112869 2226.879883 89.503067 1577.420044 89.952652 1674.050049 97.065231 22783.720703 106.26358 1540.459961 114.091713 21722.720703 145.247284 2053.790039 160.048828 1672.219971 172.0224 1646.339966 174.295853 1875.790039 184.16951 340203.28125 199.061996 1839.76001 407.048767 1802.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016274785 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-17(13-11-12-15-22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=LSVONOWWCLTFLV-AOIWGVFYSA-N PUBMED=AP_201.mzML:scan:2882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274785 SCANS=2001 50.465309 1296.060059 55.12352 1399.219971 57.070789 20679.259766 58.065651 1694.630005 64.228249 1681.76001 67.054817 2286.580078 67.068703 1608.02002 70.06562 1497.650024 72.081261 4101.47998 74.024323 10413.269531 83.285263 1622.550049 83.419617 1678.650024 84.081177 2416.969971 98.060516 14562.0 100.800858 1667.709961 102.049026 3336.340088 102.055382 56776.96875 109.101273 6249.049805 113.071198 32561.910156 115.149582 1883.400024 116.071037 11749.55957 119.086121 12951.320312 120.089378 8564.669922 120.261543 1738.040039 121.065102 1904.319946 127.086769 7093.060059 127.111893 29378.939453 130.08638 54785.929688 135.081421 2557.689941 144.080795 6822.569824 144.102142 10309.929688 145.083984 2843.350098 155.117874 60142.96875 156.101593 4400.25 160.075577 2062.800049 167.904297 1750.400024 184.169479 47995.378906 198.123627 386660.59375 199.107788 11769.669922 218.385956 1850.670044 227.138763 18038.740234 244.165405 89037.703125 273.180328 2568.850098 281.22226 15997.980469 290.207184 39893.199219 324.227814 231482.328125 327.264008 5485.540039 370.269623 51087.820312 416.270325 2974.320068 416.316589 3653.110107 416.362091 3289.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016274787 PEPMASS=587.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-isoleucine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H58N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)36-31(27-29-23-25-30(38)26-24-29)34(40)37-33(35(41)42)28(3)5-2/h12-13,23-26,28,31,33,38H,4-11,14-22,27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/b13-12-/t28-,31-,33-/m0/s1 INCHIAUX=GMXRPFFELIEWKQ-KXHOWUMGSA-N PUBMED=AP_201.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274787 SCANS=2002 53.697281 2045.540039 62.024422 4525.430176 67.912148 2014.859985 71.086357 16357.540039 74.097107 8309.070312 79.054703 2764.840088 81.070374 7573.759766 86.096977 4578.040039 88.112732 176631.625 89.060539 3467.659912 91.055069 3786.370117 92.547287 4315.220215 93.070686 14170.990234 95.085876 9508.299805 100.076797 2138.800049 105.070488 11140.419922 106.837029 2215.949951 107.085808 10632.790039 109.065979 2369.800049 109.101807 5213.490234 112.075974 5991.529785 117.069977 3857.370117 119.085739 12216.799805 121.065224 5638.040039 121.10125 13686.549805 131.08577 7151.859863 132.101974 70415.15625 133.101242 4960.310059 134.521393 2352.290039 135.081223 2359.169922 135.116791 2867.850098 138.020004 2020.73999 138.090775 3688.27002 142.07872 2386.389893 142.122482 3582.25 143.085709 7766.029785 144.080811 4385.740234 145.101059 19802.849609 147.116882 11495.780273 149.096085 7203.959961 155.085358 6267.529785 156.139267 2647.800049 157.101227 15749.429688 159.081039 2749.590088 159.116959 15644.339844 161.095886 4676.720215 161.132568 3414.399902 163.111664 21092.580078 169.101501 8187.5 170.154144 31112.859375 171.117264 9264.419922 173.096191 3665.419922 173.13179 4052.530029 175.111984 3278.439941 175.148102 2422.290039 181.101471 4936.410156 183.116684 11338.490234 184.170563 7059.109863 185.096695 2478.080078 185.132477 10994.320312 187.111511 5383.0 188.034637 4080.780029 193.101593 2471.679932 195.117142 15981.269531 197.132751 19463.339844 199.111389 2475.75 199.148239 9766.55957 200.164322 6697.549805 201.127167 2823.350098 207.115585 2695.02002 209.132721 11455.209961 210.381592 2265.159912 211.147797 18048.169922 213.127258 6266.839844 213.163635 3637.949951 215.143219 7215.350098 221.132721 3760.689941 223.112595 2619.530029 223.148438 9822.820312 225.128128 8370.030273 225.163513 5344.799805 227.142609 7279.939941 227.179169 3193.310059 229.159393 8256.849609 235.148132 5191.830078 236.201309 9965.330078 237.163284 6840.669922 239.143311 6294.060059 239.17984 4319.959961 240.232483 2671.379883 241.122345 4865.939941 241.158813 5513.439941 243.137955 8026.490234 249.163452 5849.5 250.215729 14468.69043 250.429672 2224.850098 251.180206 5319.189941 253.159164 3792.570068 255.174561 11394.400391 257.153351 5001.680176 261.164612 3306.27002 267.173248 2661.689941 269.190796 2596.75 279.1745 4040.580078 289.196808 2467.290039 291.176849 2644.629883 291.211121 6244.879883 293.19046 3375.419922 297.185211 2359.76001 305.225861 39873.269531 307.239532 3434.110107 309.221771 6004.399902 315.209381 5998.72998 317.229645 3465.469971 323.236877 39713.050781 333.220764 32493.150391 335.23761 11074.629883 351.231628 95354.421875 369.241638 24934.509766 420.324524 11129.509766 422.34082 18299.769531 438.336639 30992.220703 440.351135 22004.210938 456.34726 333795.21875 458.36557 3097.860107 542.383423 41835.730469 552.40686 10685.889648 556.399231 34250.621094 587.448792 5962.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016274788 PEPMASS=604.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H58N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)36-31(27-29-23-25-30(38)26-24-29)34(40)37-33(35(41)42)28(3)5-2/h12-13,23-26,28,31,33,38H,4-11,14-22,27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/b13-12-/t28-,31-,33-/m0/s1 INCHIAUX=GMXRPFFELIEWKQ-KXHOWUMGSA-N PUBMED=AP_201.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274788 SCANS=2003 62.591881 1912.01001 74.391373 1900.23999 87.044601 2668.879883 88.112793 10862.650391 92.553917 5448.620117 121.065208 3603.76001 128.69313 2351.040039 132.101837 4363.890137 161.096817 2390.350098 175.146393 2000.380005 177.127121 15488.540039 179.081604 4243.959961 207.100998 3222.040039 225.608582 2355.72998 263.163483 5741.149902 294.180573 2342.830078 305.227539 2725.169922 351.238831 9550.019531 441.352142 4490.009766 456.347351 30009.779297 499.035095 2759.429932 587.442993 3512.52002 604.467651 15811.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016274790 PEPMASS=545.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-histidine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C31H52N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(36)35-22-19-20-28(35)30(37)34-27(31(38)39)23-26-24-32-25-33-26/h9-10,24-25,27-28H,2-8,11-23H2,1H3,(H,32,33)(H,34,37)(H,38,39)/b10-9-/t27-,28-/m0/s1 INCHIAUX=YOIRZLJGCFJUKB-XODFVHPTSA-N PUBMED=AP_201.mzML:scan:2343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274790 SCANS=2004 56.729511 1597.040039 57.07093 1557.670044 57.07428 1307.069946 60.98645 1691.619995 90.977371 2284.98999 98.060753 5217.899902 113.190857 2199.330078 113.699661 2043.599976 115.087044 14032.919922 127.11174 2420.030029 149.978271 1902.310059 155.779144 1799.26001 188.703552 1764.560059 189.527405 1890.300049 241.19104 30127.849609 282.411804 2284.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016274791 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)19-13(10-11(2)3)16(23)20-15(22)9-8-12(18)17(24)25/h11-13H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=LRGYDVJXIRPDPH-STQMWFEESA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274791 SCANS=2005 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274793 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)19-13(10-11(2)3)16(23)20-15(22)9-8-12(18)17(24)25/h11-13H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=LRGYDVJXIRPDPH-STQMWFEESA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274793 SCANS=2006 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274795 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-isoleucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-6-9-12(19)17-13(10(4)7-2)15(20)18-14(16(21)22)11(5)8-3/h10-11,13-14H,7-8H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11+,13-,14+/m1/s1 INCHIAUX=GZSGKHJREDEEHF-WVWOOGAGSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274795 SCANS=2007 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274796 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_201.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274796 SCANS=2008 51.691078 1090.439941 51.98716 1285.640015 69.070686 23492.060547 72.081451 1281.180054 75.168533 1257.51001 84.045128 5382.839844 86.097076 530666.25 101.089897 1450.26001 112.039787 4278.799805 129.747406 1675.930054 130.050156 2099.050049 132.10202 560796.8125 140.034119 16404.560547 158.044876 33708.308594 218.091263 2940.350098 289.199615 1909.839966 309.110565 1657.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016274798 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274798 SCANS=2009 56.015011 1330.780029 56.27705 1336.469971 56.401798 1191.5 71.086243 6712.709961 72.081459 9252.290039 89.060226 5356.359863 92.546478 2827.179932 95.060898 3068.469971 99.080727 4483.490234 102.055389 6970.149902 111.67852 1575.25 112.087502 2789.550049 113.071358 15882.839844 127.086792 5227.549805 130.086426 6918.529785 133.085724 2428.72998 145.060165 7689.970215 154.133575 2254.639893 155.117905 57913.050781 156.10173 3415.149902 170.153839 11446.530273 172.144363 6123.839844 173.09256 10224.160156 185.092438 2208.179932 198.123657 122337.8125 199.107132 2225.899902 199.498779 1519.890015 207.730865 2064.389893 227.13884 42415.03125 244.165512 55019.289062 255.671677 1658.72998 297.99057 1819.359985 342.197693 2925.600098 342.238312 49842.121094 347.566589 1699.73999 370.28418 2035.02002 389.168365 2136.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016274800 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274800 SCANS=2010 61.064991 1372.130005 61.125568 1226.27002 63.637779 1560.060059 68.5532 1675.189941 71.085861 1569.25 72.081467 6173.779785 75.217453 1316.52002 89.060226 5945.549805 98.060303 1564.099976 99.08091 1723.109985 102.055367 5488.100098 113.071259 12728.290039 127.086807 5280.580078 130.086319 3576.280029 133.086319 3500.629883 136.494171 1747.01001 145.061157 4130.620117 151.7341 1597.430054 155.117828 45530.109375 170.15387 10957.730469 172.075485 2371.48999 172.143906 3534.399902 173.091858 6437.569824 177.111923 2029.709961 189.102676 4829.97998 198.123627 100820.3125 225.272217 1662.98999 227.138779 28098.179688 244.165359 33339.480469 257.670502 1445.709961 273.159149 2326.899902 287.174652 2213.899902 342.238586 29027.539062 371.226105 1544.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016274802 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274802 SCANS=2011 51.366032 1508.290039 71.086327 8700.580078 74.024422 2692.889893 77.525467 1368.47998 89.060211 5205.560059 98.06057 4626.919922 99.080994 6150.350098 102.05542 15273.009766 113.071327 12006.769531 116.07093 4482.569824 130.08638 17426.259766 133.086273 4787.169922 144.102051 3259.679932 153.640182 1572.290039 155.117828 19709.390625 156.138199 27757.720703 174.030609 1610.530029 177.11171 3271.399902 186.090836 1782.680054 198.123642 143534.78125 199.107986 3713.870117 227.139099 4384.370117 244.165405 36386.769531 253.190521 3501.76001 290.207611 15581.849609 296.196716 50700.871094 342.238739 19789.490234 352.510254 1709.48999 371.225739 2077.870117 388.138885 3201.22998 391.262054 1652.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016274804 PEPMASS=455.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-alanine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C26H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29)27-22(4)25(30)28-24(21(2)3)26(31)32/h21-22,24H,5-20H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)/t22-,24-/m0/s1 INCHIAUX=IFMGUZMFEDVSBE-UPVQGACJSA-N PUBMED=AP_201.mzML:scan:3012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274804 SCANS=2012 55.05518 1935.209961 65.445419 1342.709961 67.054817 2840.530029 69.070686 9743.049805 72.051292 1370.76001 72.08136 3133.149902 74.644707 1332.180054 79.054848 1768.5 81.070374 3137.659912 83.086357 2380.439941 83.754883 2021.880005 84.081688 2672.969971 86.088676 1681.810059 86.097099 5666.22998 88.076309 1553.660034 88.112244 1766.829956 89.060204 6714.649902 91.054916 2238.76001 95.086143 5940.870117 96.925484 1653.449951 97.101517 2300.550049 107.086014 2055.560059 109.101646 6564.350098 112.076233 15546.280273 121.065041 5503.669922 121.101112 2512.330078 129.093018 3197.120117 129.102402 51557.03125 133.086227 4030.449951 137.135056 1938.689941 144.080978 21668.599609 144.775925 1817.579956 154.122238 3199.780029 155.126953 1899.579956 156.138626 4176.069824 171.149048 4240.700195 172.152496 2029.130005 173.164993 2924.889893 175.144302 4137.850098 186.182281 1733.780029 195.12291 6660.850098 197.127563 1959.449951 214.216141 13060.509766 225.159256 1791.579956 242.247559 3375.409912 245.225861 2970.330078 336.325104 3827.27002 339.065826 1717.030029 347.031006 1831.410034 353.352417 3604.169922 363.29892 2422.620117 391.33139 65845.65625 396.419067 5230.279785 437.409119 8138.490234 455.276123 5835.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016274806 PEPMASS=572.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H49N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)36-25(18-17-20-34-30(31)32)28(39)37-26(29(40)41)21-24-22-33-23-35-24/h6-7,9-10,12-13,22-23,25-26H,2-5,8,11,14-21H2,1H3,(H,33,35)(H,36,38)(H,37,39)(H,40,41)(H4,31,32,34)/b7-6-,10-9-,13-12-/t25-,26-/m0/s1 INCHIAUX=WVZZLIYCBPQXQG-ZBAOXALVSA-N PUBMED=AP_201.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274806 SCANS=2013 51.459011 1683.140015 71.086189 3311.02002 73.999336 1552.329956 74.256233 1785.569946 74.824989 1730.800049 88.112671 28088.740234 93.070862 2659.399902 99.044357 9843.150391 109.101936 2272.949951 119.085869 4137.629883 121.10183 2329.189941 123.063988 1890.97998 144.080719 20464.199219 145.084625 5972.799805 145.102432 2905.52002 156.081345 5443.569824 157.102325 2883.429932 159.116959 2997.25 161.108536 3873.629883 163.112259 5704.160156 170.15419 5299.279785 184.076859 5147.240234 186.149475 6322.27002 195.117722 2155.48999 197.132767 3388.409912 202.087189 2120.449951 211.147385 2863.659912 218.373505 1972.75 249.163818 1930.089966 250.216522 5645.700195 271.182465 3394.76001 289.192139 2664.330078 305.226654 7804.259766 314.226379 3606.76001 323.237274 9002.519531 333.222443 5610.129883 351.230652 18116.580078 369.24472 3361.129883 420.326447 5179.410156 438.33786 5157.0 456.346497 39859.941406 554.2995 4222.120117 572.310913 2926.209961 572.394165 15970.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016274808 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-12(7-8-13(18)21)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=XMJNUKKTJSUDIT-IMBDAFASSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274808 SCANS=2014 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274810 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-12(7-8-13(18)21)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=XMJNUKKTJSUDIT-IMBDAFASSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274810 SCANS=2015 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274812 PEPMASS=465.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-alanine_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C25H40N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)26-20(2)24(31)27-21(25(32)33)19-23(29)30/h7-8,10-11,13-14,20-21H,3-6,9,12,15-19H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)(H,32,33)/b8-7-,11-10-,14-13-/t20-,21-/m0/s1 INCHIAUX=BLOCFQFAJXKWPR-MMBJSISLSA-N PUBMED=AP_201.mzML:scan:2210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274812 SCANS=2016 55.018631 4564.72998 61.700142 1681.369995 68.128258 1503.609985 71.32251 1585.869995 72.04512 3579.310059 82.236969 1530.599976 87.341858 1555.599976 88.112869 2226.879883 89.503067 1577.420044 89.952652 1674.050049 97.065231 22783.720703 106.26358 1540.459961 114.091713 21722.720703 145.247284 2053.790039 160.048828 1672.219971 172.0224 1646.339966 174.295853 1875.790039 184.16951 340203.28125 199.061996 1839.76001 407.048767 1802.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016274813 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)22-13-8-11-17(22)19(24)21-16(20(25)26)14-15-9-6-4-7-10-15/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=DQORURXXOAAQJN-IRXDYDNUSA-N PUBMED=AP_201.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274813 SCANS=2017 75.056 1615.349976 90.977203 15731.879883 91.05471 3025.429932 93.070412 5681.669922 103.05452 10619.160156 105.070107 4194.390137 117.6642 1565.420044 118.065437 2059.790039 119.073441 10158.469727 120.080978 120746.507812 121.06501 91265.398438 125.10762 2365.02002 131.085556 5693.819824 138.091324 29605.130859 146.060104 17402.550781 146.437927 1769.969971 148.100204 2990.26001 148.112 41065.71875 164.070297 7470.600098 169.450424 1807.040039 188.033905 4000.379883 192.101791 163187.96875 201.101669 1645.310059 207.357025 1882.23999 220.93454 15256.959961 252.841232 1556.030029 288.922089 4015.209961 311.138458 3464.340088 324.067047 1767.880005 357.187653 2708.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016274815 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274815 SCANS=2018 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016274817 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274817 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274817 SCANS=2019 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274819 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-proline (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-9(2)8-11(16-13(18)10(3)4)14(19)17-7-5-6-12(17)15(20)21/h9,11-12H,3,5-8H2,1-2,4H3,(H,16,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=OXTHIAHWPRRFIE-RYUDHWBXSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274819 SCANS=2020 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274821 PEPMASS=561.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-tyrosine_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H52N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)33-28(23-25-19-21-27(36)22-20-25)31(38)34-30(24(2)3)32(39)40/h11,14,19-22,24,26,28,30,35-36H,4-10,12-13,15-18,23H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/b14-11-/t26-,28+,30+/m1/s1 INCHIAUX=LACBFDBPHFGLOG-KIRUEQNFSA-N PUBMED=AP_201.mzML:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274821 SCANS=2021 54.507381 1941.0 69.070633 10255.490234 70.715637 1828.969971 73.17881 2374.219971 79.054932 2273.070068 79.442909 2232.280029 81.070328 2838.51001 86.09697 7134.77002 90.977203 3654.620117 93.070534 4913.879883 95.085968 7543.029785 102.055389 6211.649902 105.070259 5613.799805 107.086014 6313.47998 109.101227 3721.659912 112.076073 33914.320312 113.118431 1973.030029 119.08593 3705.899902 121.064842 2253.399902 121.101288 5226.720215 122.779243 2039.329956 123.080566 3266.300049 129.069992 3366.76001 129.102386 116574.140625 130.086594 2763.689941 131.085815 6584.540039 133.100983 5644.609863 141.042053 2042.530029 143.085632 8681.599609 145.101181 14215.910156 147.116409 10854.040039 149.096207 4128.040039 155.085403 4602.810059 157.1017 7189.839844 158.117767 7212.709961 159.081268 2508.439941 159.117111 13994.139648 163.111694 6918.620117 167.086319 2419.459961 169.101761 6982.140137 171.116745 9808.650391 173.096146 3008.26001 173.132629 3763.0 175.110916 2758.449951 175.144058 28152.710938 181.101105 7188.560059 182.108353 2881.780029 183.11644 9997.129883 185.132004 14003.599609 195.116898 17571.660156 197.132294 20542.019531 199.14856 10283.799805 201.128036 2018.75 201.1642 2266.790039 207.117401 3734.550049 208.126175 2573.840088 208.931152 1897.890015 209.132828 13889.759766 211.145447 16370.719727 213.127579 5142.330078 213.162552 2366.01001 215.142776 4869.370117 221.13353 2760.72998 223.148529 11967.320312 225.128143 5511.620117 225.16153 4067.149902 227.143127 5264.939941 229.158463 5006.910156 235.147064 4882.810059 237.16362 13772.429688 239.144012 3253.120117 241.121811 4858.080078 241.158157 4415.52002 243.138443 10430.469727 248.159714 2243.300049 249.163757 5477.529785 251.143478 3137.120117 251.178375 3061.040039 255.1754 6341.560059 259.132446 2885.790039 263.179932 3359.110107 269.153473 4652.790039 277.16156 2859.080078 277.192078 6432.200195 288.922028 5684.290039 291.175903 3729.030029 291.208527 3762.820068 295.242706 2969.76001 305.225861 29045.119141 309.221161 3527.629883 311.201935 3091.209961 315.212311 5507.529785 323.236847 29827.859375 333.22168 19999.039062 341.249695 2445.629883 351.231842 53225.320312 361.696045 2695.120117 369.242371 33587.558594 387.252441 4054.26001 461.318634 6712.009766 464.621368 2199.889893 471.355316 2884.340088 479.328064 6384.709961 497.336823 10428.080078 515.347961 313814.375 561.390869 33853.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016274824 PEPMASS=578.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-tyrosine_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H52N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)33-28(23-25-19-21-27(36)22-20-25)31(38)34-30(24(2)3)32(39)40/h11,14,19-22,24,26,28,30,35-36H,4-10,12-13,15-18,23H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/b14-11-/t26-,28+,30+/m1/s1 INCHIAUX=LACBFDBPHFGLOG-KIRUEQNFSA-N PUBMED=AP_201.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274824 SCANS=2022 52.289021 1680.140015 53.324291 1614.819946 59.887421 1862.569946 64.508949 1813.810059 69.070427 3885.830078 74.082901 1976.119995 81.07016 2075.790039 86.096733 2268.159912 87.78907 2235.090088 93.070236 4015.47998 95.086128 3523.030029 102.055023 3162.530029 107.085663 2896.969971 109.101303 2805.209961 110.970993 1801.170044 112.075943 15145.610352 119.086113 2770.780029 121.10128 2364.340088 121.978287 2109.72998 129.102386 53477.570312 131.085464 5299.899902 143.085205 3823.97998 145.101196 4932.060059 145.800491 1906.650024 147.11705 4988.200195 149.095428 2541.330078 154.083694 2096.370117 155.085083 2883.649902 157.100494 2968.870117 159.116699 7584.109863 163.110748 1991.800049 169.100403 3447.300049 173.130005 2241.560059 175.143845 15555.669922 183.116989 6972.660156 185.096512 2811.469971 185.132065 5158.299805 195.116852 6569.709961 197.132568 7346.290039 199.146988 3870.070068 209.131714 6114.850098 211.146454 9831.120117 223.147934 5818.490234 235.148361 3910.179932 237.163361 4825.100098 243.138962 4550.47998 248.15921 2127.030029 249.16333 2634.949951 255.173431 3857.919922 267.961853 2105.830078 291.20932 2705.590088 305.225494 19997.800781 309.183197 2661.919922 309.217499 2426.209961 315.209564 3118.77002 323.236542 13883.280273 333.221069 11879.299805 351.231049 30006.5 369.243256 12895.110352 465.925659 2236.699951 479.325897 2670.02002 497.339111 6685.279785 515.347778 187798.125 561.388916 55029.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016274826 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-leucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H26N2O4/c1-6-7-14(19)17-12(8-10(2)3)15(20)18-13(16(21)22)9-11(4)5/h10-13H,8-9H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=RQFSOAWWVYETCJ-STQMWFEESA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274826 SCANS=2023 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274828 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=QMIJNHTWAFXILN-IMBDAFASSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274828 SCANS=2024 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274830 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=QMIJNHTWAFXILN-IMBDAFASSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274830 SCANS=2025 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274832 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)19-14(16)17-5-3-4-9(15)12(21)18-10(7-24)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H,18,21)(H,22,23)(H3,16,17,19,20)/t9-,10-/m0/s1 INCHIAUX=NFKAZMAYJVBEDS-UWVGGRQHSA-N PUBMED=AP_201.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274832 SCANS=2026 50.404049 1429.98999 55.055141 23044.669922 55.057598 2572.330078 56.01421 3621.560059 56.0504 2653.689941 58.5299 1472.530029 69.034309 9698.219727 70.06588 8063.680176 72.081543 3503.75 74.024483 15807.889648 77.663147 1883.560059 80.456642 1627.550049 84.081421 8012.240234 98.060547 369591.40625 101.071388 6067.319824 102.055412 61960.621094 110.096619 2647.350098 112.112701 2206.709961 113.071251 65215.519531 114.05526 6223.919922 115.055107 1789.300049 116.070877 13362.639648 117.058151 2893.439941 127.086441 10528.400391 128.07077 7821.189941 130.065308 17768.150391 130.086319 53616.359375 132.081009 3864.840088 144.081146 8942.580078 144.101929 19412.240234 153.10202 5548.459961 154.134308 4621.160156 155.070694 3727.199951 155.104965 3422.699951 155.117798 72639.632812 156.101822 9249.860352 158.096649 6340.859863 160.075714 138249.125 167.073303 2751.840088 168.080933 14237.660156 177.1017 10218.019531 180.113403 4706.810059 181.097687 2563.659912 186.091339 131824.328125 198.104126 2905.929932 198.109818 3413.73999 198.123657 208054.28125 199.107605 22638.390625 224.102875 219878.5625 226.154999 20027.490234 227.138779 39831.140625 232.075729 2080.330078 242.113358 87196.328125 250.086075 2231.790039 254.680939 1726.689941 270.144623 719374.25 316.186615 22332.949219 362.185425 3627.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016274834 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_201.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274834 SCANS=2027 50.413219 1725.319946 51.024078 3622.98999 74.024811 2099.929932 74.097473 2271.530029 77.039467 5248.169922 79.054871 13338.370117 91.054573 14757.589844 92.548103 2636.949951 93.070518 30253.099609 95.049667 11791.299805 102.046654 1987.430054 103.05468 186591.5625 105.044762 3502.060059 107.049583 51786.179688 118.065353 2362.879883 119.073357 3756.189941 120.081062 3899539.25 131.049255 115228.84375 136.568726 2144.100098 148.075012 3828.290039 149.050415 2329.949951 149.059799 107468.96875 166.086288 2050890.375 167.070511 2976.530029 264.793579 2208.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016274836 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_201.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274836 SCANS=2028 76.267769 1394.719971 89.921028 1439.949951 120.080978 2834.699951 120.425888 1399.349976 121.211777 1469.920044 121.775879 1517.640015 160.075775 6206.879883 164.920929 2260.070068 188.068207 126758.84375 218.303116 1347.150024 348.145844 1564.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016274838 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-alanine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)17-12(9-10(2)3)14(19)16-11(4)15(20)21/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=XFYHXFHBYXFZJY-RYUDHWBXSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274838 SCANS=2029 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274840 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=XKYWZENSJJUPFY-OSAQELSMSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274840 SCANS=2030 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274842 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=XKYWZENSJJUPFY-OSAQELSMSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274842 SCANS=2031 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274844 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274844 SCANS=2032 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016274846 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274846 SCANS=2033 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274848 PEPMASS=323.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H26N2O4/c1-4-5-6-9-15(20)19-10-7-8-14(19)16(21)18-13(17(22)23)11-12(2)3/h1,12-14H,5-11H2,2-3H3,(H,18,21)(H,22,23)/t13-,14-/m0/s1 INCHIAUX=RWRZPKBYVDXBRB-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274848 SCANS=2034 55.880268 1260.560059 56.001019 1080.949951 66.340759 1087.410034 71.790314 1362.25 86.169281 1257.099976 96.489098 1335.579956 121.065063 38595.78125 130.065536 2458.98999 143.071045 3308.639893 148.075516 2642.050049 162.091049 4674.290039 164.070312 2325.300049 186.090927 6093.259766 190.085678 7873.299805 193.086121 5513.259766 210.112122 3857.77002 220.132965 2963.790039 232.096741 7175.359863 236.126999 2910.149902 248.162979 2140.580078 292.154144 41522.039062 304.220306 1482.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016274850 PEPMASS=323.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H26N2O4/c1-4-5-6-9-15(20)19-10-7-8-14(19)16(21)18-13(17(22)23)11-12(2)3/h1,12-14H,5-11H2,2-3H3,(H,18,21)(H,22,23)/t13-,14-/m0/s1 INCHIAUX=RWRZPKBYVDXBRB-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274850 SCANS=2035 64.680923 1176.280029 69.034393 16394.199219 83.257156 1484.01001 91.054764 2675.52002 93.07045 5482.069824 95.049683 1892.859985 103.05481 3436.540039 110.967911 1546.930054 114.09166 1241.579956 121.065086 101460.8125 144.080383 2062.120117 149.096344 4570.899902 153.548019 1445.599976 168.08046 2325.23999 186.091309 27403.960938 193.085876 7706.049805 206.117722 14720.019531 208.097534 1427.310059 211.306458 1750.329956 215.432266 1577.160034 234.149307 13565.160156 250.107285 25859.070312 278.138702 141445.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016274852 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_201.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274852 SCANS=2036 70.065941 130661.703125 74.024361 3837.030029 77.996048 1331.380005 86.096863 2726.219971 90.055458 7880.589844 91.058907 2828.540039 102.128166 1837.630005 111.833214 1398.170044 112.112541 2315.27002 116.070953 586415.4375 122.027046 6732.680176 130.065125 2171.919922 140.670807 1376.52002 151.98349 6069.620117 157.812515 1602.5 172.060776 1793.060059 232.026138 2424.530029 245.150085 1480.119995 273.003693 1907.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016274854 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274854 SCANS=2037 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274856 PEPMASS=589.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31+,33-/m1/s1 INCHIAUX=JXTBNCGIJSVQMK-UFCSOYEJSA-N PUBMED=AP_201.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274856 SCANS=2038 53.42112 2838.840088 60.659611 2253.719971 70.384178 2143.719971 71.086418 9836.089844 83.501778 2260.649902 88.112694 121526.007812 91.054787 3365.98999 93.070824 3970.080078 95.086258 7666.680176 98.791618 2415.659912 101.463402 2800.590088 102.165077 2334.530029 104.013527 2460.580078 105.070702 6051.430176 107.086327 5857.319824 109.101479 4796.22998 117.09127 6093.100098 119.086243 8188.379883 121.101807 8853.330078 131.085663 4401.27002 133.101532 4049.620117 135.117096 3179.800049 145.101624 10413.610352 146.036789 2477.959961 147.117584 8533.969727 149.095978 4226.439941 151.486389 2613.610107 155.084839 3602.659912 157.102386 3324.689941 159.117264 11158.019531 163.11142 18059.519531 169.101868 3793.360107 170.153931 23971.310547 171.11676 6755.450195 173.134705 3372.560059 183.117203 5671.209961 184.170074 3480.340088 185.13298 8970.099609 185.225769 2799.169922 195.117462 11875.519531 197.133133 11481.5 199.148697 5320.830078 200.163757 2788.72998 204.049164 2659.429932 209.132858 4477.549805 211.148529 9662.230469 213.128067 3177.370117 213.163864 3732.889893 215.143082 4159.759766 223.148865 6479.720215 227.14296 3629.23999 227.179565 2907.47998 229.158905 4753.450195 235.147675 3531.25 236.201385 7283.410156 237.165039 7233.160156 241.119843 3527.51001 241.517212 3111.120117 243.137787 5350.339844 249.164795 3741.719971 250.215164 20577.390625 255.174362 6061.069824 279.176025 4410.779785 291.210968 5452.540039 305.22583 29397.679688 309.222137 3094.590088 323.236847 28953.310547 333.221344 22630.179688 351.231567 55955.378906 369.242767 13847.650391 420.325623 5770.620117 438.34024 15604.679688 456.290863 2357.080078 456.346863 147550.75 572.430603 224957.4375 589.384644 3565.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274859 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_201.mzML:scan:3521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274859 SCANS=2039 50.040642 1848.77002 50.988171 1793.77002 63.400841 2116.27002 66.565376 2129.77002 67.400627 2313.830078 72.045128 6333.129883 74.097122 12501.379883 88.112556 2477.47998 92.545998 4280.680176 95.086128 2008.680054 97.372452 2341.290039 100.076172 24083.880859 109.112671 2512.899902 142.122498 6797.080078 156.138748 5769.109863 170.154007 4268.080078 214.370316 2517.780029 240.232574 2931.280029 242.24646 3872.139893 336.325806 151005.765625 350.340302 7961.040039 419.702576 2772.530029 438.466095 4851.160156 516.619019 3510.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016274861 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274861 SCANS=2040 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274863 PEPMASS=561.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H52N2O6/c1-2-3-4-11-15-26(35)16-12-9-7-5-6-8-10-13-18-30(37)33-28(24-25-19-21-27(36)22-20-25)31(38)34-23-14-17-29(34)32(39)40/h19-22,26,28-29,35-36H,2-18,23-24H2,1H3,(H,33,37)(H,39,40)/t26?,28-,29-/m0/s1 INCHIAUX=YSJWZWNDQYXYDE-DBESADCWSA-N PUBMED=AP_201.mzML:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274863 SCANS=2041 54.507381 1941.0 69.070633 10255.490234 70.715637 1828.969971 73.17881 2374.219971 79.054932 2273.070068 79.442909 2232.280029 81.070328 2838.51001 86.09697 7134.77002 90.977203 3654.620117 93.070534 4913.879883 95.085968 7543.029785 102.055389 6211.649902 105.070259 5613.799805 107.086014 6313.47998 109.101227 3721.659912 112.076073 33914.320312 113.118431 1973.030029 119.08593 3705.899902 121.064842 2253.399902 121.101288 5226.720215 122.779243 2039.329956 123.080566 3266.300049 129.069992 3366.76001 129.102386 116574.140625 130.086594 2763.689941 131.085815 6584.540039 133.100983 5644.609863 141.042053 2042.530029 143.085632 8681.599609 145.101181 14215.910156 147.116409 10854.040039 149.096207 4128.040039 155.085403 4602.810059 157.1017 7189.839844 158.117767 7212.709961 159.081268 2508.439941 159.117111 13994.139648 163.111694 6918.620117 167.086319 2419.459961 169.101761 6982.140137 171.116745 9808.650391 173.096146 3008.26001 173.132629 3763.0 175.110916 2758.449951 175.144058 28152.710938 181.101105 7188.560059 182.108353 2881.780029 183.11644 9997.129883 185.132004 14003.599609 195.116898 17571.660156 197.132294 20542.019531 199.14856 10283.799805 201.128036 2018.75 201.1642 2266.790039 207.117401 3734.550049 208.126175 2573.840088 208.931152 1897.890015 209.132828 13889.759766 211.145447 16370.719727 213.127579 5142.330078 213.162552 2366.01001 215.142776 4869.370117 221.13353 2760.72998 223.148529 11967.320312 225.128143 5511.620117 225.16153 4067.149902 227.143127 5264.939941 229.158463 5006.910156 235.147064 4882.810059 237.16362 13772.429688 239.144012 3253.120117 241.121811 4858.080078 241.158157 4415.52002 243.138443 10430.469727 248.159714 2243.300049 249.163757 5477.529785 251.143478 3137.120117 251.178375 3061.040039 255.1754 6341.560059 259.132446 2885.790039 263.179932 3359.110107 269.153473 4652.790039 277.16156 2859.080078 277.192078 6432.200195 288.922028 5684.290039 291.175903 3729.030029 291.208527 3762.820068 295.242706 2969.76001 305.225861 29045.119141 309.221161 3527.629883 311.201935 3091.209961 315.212311 5507.529785 323.236847 29827.859375 333.22168 19999.039062 341.249695 2445.629883 351.231842 53225.320312 361.696045 2695.120117 369.242371 33587.558594 387.252441 4054.26001 461.318634 6712.009766 464.621368 2199.889893 471.355316 2884.340088 479.328064 6384.709961 497.336823 10428.080078 515.347961 313814.375 561.390869 33853.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016274864 PEPMASS=578.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H52N2O6/c1-2-3-4-11-15-26(35)16-12-9-7-5-6-8-10-13-18-30(37)33-28(24-25-19-21-27(36)22-20-25)31(38)34-23-14-17-29(34)32(39)40/h19-22,26,28-29,35-36H,2-18,23-24H2,1H3,(H,33,37)(H,39,40)/t26?,28-,29-/m0/s1 INCHIAUX=YSJWZWNDQYXYDE-DBESADCWSA-N PUBMED=AP_201.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274864 SCANS=2042 52.289021 1680.140015 53.324291 1614.819946 59.887421 1862.569946 64.508949 1813.810059 69.070427 3885.830078 74.082901 1976.119995 81.07016 2075.790039 86.096733 2268.159912 87.78907 2235.090088 93.070236 4015.47998 95.086128 3523.030029 102.055023 3162.530029 107.085663 2896.969971 109.101303 2805.209961 110.970993 1801.170044 112.075943 15145.610352 119.086113 2770.780029 121.10128 2364.340088 121.978287 2109.72998 129.102386 53477.570312 131.085464 5299.899902 143.085205 3823.97998 145.101196 4932.060059 145.800491 1906.650024 147.11705 4988.200195 149.095428 2541.330078 154.083694 2096.370117 155.085083 2883.649902 157.100494 2968.870117 159.116699 7584.109863 163.110748 1991.800049 169.100403 3447.300049 173.130005 2241.560059 175.143845 15555.669922 183.116989 6972.660156 185.096512 2811.469971 185.132065 5158.299805 195.116852 6569.709961 197.132568 7346.290039 199.146988 3870.070068 209.131714 6114.850098 211.146454 9831.120117 223.147934 5818.490234 235.148361 3910.179932 237.163361 4825.100098 243.138962 4550.47998 248.15921 2127.030029 249.16333 2634.949951 255.173431 3857.919922 267.961853 2105.830078 291.20932 2705.590088 305.225494 19997.800781 309.183197 2661.919922 309.217499 2426.209961 315.209564 3118.77002 323.236542 13883.280273 333.221069 11879.299805 351.231049 30006.5 369.243256 12895.110352 465.925659 2236.699951 479.325897 2670.02002 497.339111 6685.279785 515.347778 187798.125 561.388916 55029.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016274866 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274866 SCANS=2043 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274868 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_201.mzML:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274868 SCANS=2044 54.530708 1163.319946 67.437599 1211.219971 68.551826 1260.47998 83.869087 1215.72998 87.479378 1567.48999 90.055321 3683.290039 92.694191 1632.97998 93.070419 3415.209961 115.916367 1369.599976 121.056358 2834.73999 121.065041 51670.980469 144.080887 3749.280029 149.096481 2382.570068 164.070618 26466.240234 193.086411 5670.689941 208.060684 4760.759766 216.642471 1280.790039 236.091507 46629.621094 268.262268 8063.910156 282.134857 3070.080078 288.540375 1669.650024 313.321777 4597.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016274871 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_201.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274871 SCANS=2045 50.67226 1027.209961 53.903252 1102.680054 54.302761 1178.609985 61.29134 1241.839966 67.236282 1306.660034 77.757133 1425.050049 84.081558 2125.48999 86.097099 45472.769531 91.054848 25051.490234 95.049767 10017.219727 97.879929 1643.819946 119.049393 51210.859375 121.064957 2142.810059 123.044289 73238.15625 131.129166 1622.390015 132.10202 48376.699219 136.075775 241722.96875 144.013596 4385.169922 144.997192 3118.110107 147.044067 38466.769531 165.054672 209895.59375 182.081177 196431.28125 183.425354 1575.890015 192.032425 5252.899902 268.263336 4088.469971 313.319824 3450.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016274873 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-proline (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H26N2O4/c1-5-11(4)14(19)17-12(9-10(2)3)15(20)18-8-6-7-13(18)16(21)22/h5,10,12-13H,6-9H2,1-4H3,(H,17,19)(H,21,22)/b11-5+/t12-,13-/m0/s1 INCHIAUX=KSKLXTJLEZGDKC-BYDLAGSTSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274873 SCANS=2046 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274874 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_201.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274874 SCANS=2047 56.0504 77952.179688 57.509369 1352.359985 60.045429 1397.900024 61.011539 44373.570312 64.647827 1329.660034 71.376381 1497.939941 72.081512 2889.139893 74.024406 6915.709961 74.060928 8090.959961 79.545799 1275.930054 81.317833 1700.339966 84.045128 6246.549805 84.08152 3876.070068 85.029007 3760.75 86.096733 2243.600098 87.026901 16993.439453 102.055443 64539.601562 104.053307 357878.90625 105.001228 1626.77002 105.037323 3239.209961 112.03978 2425.409912 112.112488 2984.320068 119.989326 1517.579956 133.031891 409091.15625 138.101624 1660.900024 140.034515 5916.049805 145.097092 3877.090088 150.05838 801223.125 152.101227 7304.399902 152.990448 1805.420044 158.04454 8711.290039 168.058914 3540.639893 186.069092 4583.049805 202.075745 1923.98999 219.103699 1884.699951 256.050049 2103.580078 307.165466 2842.25 307.267548 2283.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016274877 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_201.mzML:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274877 SCANS=2048 61.6614 1327.540039 71.086311 35508.640625 84.531738 1282.959961 91.054977 8260.950195 93.070427 21677.710938 95.049767 4422.810059 99.081009 9205.419922 101.926682 1458.27002 103.054604 12369.230469 105.564949 1417.069946 107.929573 1394.439941 107.936943 1411.910034 116.107071 2604.830078 120.08065 1699.949951 121.065033 321575.40625 138.091324 31383.830078 138.371658 1620.880005 142.12262 2478.689941 149.096054 14605.099609 182.080826 4875.370117 193.085907 69220.796875 210.112396 83229.15625 236.164093 16198.349609 264.195526 35508.121094 280.154053 25869.300781 308.185394 273673.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016274879 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_201.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274879 SCANS=2049 51.60384 1251.550049 52.29414 1145.48999 60.92939 1369.969971 71.086311 10064.200195 91.05481 9187.599609 93.070511 22844.230469 95.049698 4536.640137 99.080971 10761.679688 99.086449 1804.660034 103.054581 12523.05957 108.880043 1612.469971 116.107269 3323.899902 118.756142 1392.050049 121.065086 368694.71875 138.091522 31430.009766 142.122696 1672.949951 144.138275 2105.610107 149.096176 19395.800781 165.054398 3009.030029 182.081436 6561.580078 193.085983 78529.96875 209.695435 1636.680054 210.112503 76067.5 210.132629 3619.389893 236.164673 17327.699219 261.968018 1465.810059 264.195465 41816.160156 280.154205 29020.910156 308.185486 235328.921875 325.247223 5743.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016274880 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-2-3-4-5-6-7-11(17)14-8-12(18)15-10(9-16)13(19)20/h10,16H,2-9H2,1H3,(H,14,17)(H,15,18)(H,19,20)/t10-/m0/s1 INCHIAUX=ICGYTKNPSAQJHF-JTQLQIEISA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274880 SCANS=2050 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274882 PEPMASS=587.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H58N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h12-13,23-26,28,31,33,38H,4-11,14-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/b13-12-/t28-,31-,33-/m0/s1 INCHIAUX=YURJZJHMFXMLPQ-KXHOWUMGSA-N PUBMED=AP_201.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274882 SCANS=2051 53.697281 2045.540039 62.024422 4525.430176 67.912148 2014.859985 71.086357 16357.540039 74.097107 8309.070312 79.054703 2764.840088 81.070374 7573.759766 86.096977 4578.040039 88.112732 176631.625 89.060539 3467.659912 91.055069 3786.370117 92.547287 4315.220215 93.070686 14170.990234 95.085876 9508.299805 100.076797 2138.800049 105.070488 11140.419922 106.837029 2215.949951 107.085808 10632.790039 109.065979 2369.800049 109.101807 5213.490234 112.075974 5991.529785 117.069977 3857.370117 119.085739 12216.799805 121.065224 5638.040039 121.10125 13686.549805 131.08577 7151.859863 132.101974 70415.15625 133.101242 4960.310059 134.521393 2352.290039 135.081223 2359.169922 135.116791 2867.850098 138.020004 2020.73999 138.090775 3688.27002 142.07872 2386.389893 142.122482 3582.25 143.085709 7766.029785 144.080811 4385.740234 145.101059 19802.849609 147.116882 11495.780273 149.096085 7203.959961 155.085358 6267.529785 156.139267 2647.800049 157.101227 15749.429688 159.081039 2749.590088 159.116959 15644.339844 161.095886 4676.720215 161.132568 3414.399902 163.111664 21092.580078 169.101501 8187.5 170.154144 31112.859375 171.117264 9264.419922 173.096191 3665.419922 173.13179 4052.530029 175.111984 3278.439941 175.148102 2422.290039 181.101471 4936.410156 183.116684 11338.490234 184.170563 7059.109863 185.096695 2478.080078 185.132477 10994.320312 187.111511 5383.0 188.034637 4080.780029 193.101593 2471.679932 195.117142 15981.269531 197.132751 19463.339844 199.111389 2475.75 199.148239 9766.55957 200.164322 6697.549805 201.127167 2823.350098 207.115585 2695.02002 209.132721 11455.209961 210.381592 2265.159912 211.147797 18048.169922 213.127258 6266.839844 213.163635 3637.949951 215.143219 7215.350098 221.132721 3760.689941 223.112595 2619.530029 223.148438 9822.820312 225.128128 8370.030273 225.163513 5344.799805 227.142609 7279.939941 227.179169 3193.310059 229.159393 8256.849609 235.148132 5191.830078 236.201309 9965.330078 237.163284 6840.669922 239.143311 6294.060059 239.17984 4319.959961 240.232483 2671.379883 241.122345 4865.939941 241.158813 5513.439941 243.137955 8026.490234 249.163452 5849.5 250.215729 14468.69043 250.429672 2224.850098 251.180206 5319.189941 253.159164 3792.570068 255.174561 11394.400391 257.153351 5001.680176 261.164612 3306.27002 267.173248 2661.689941 269.190796 2596.75 279.1745 4040.580078 289.196808 2467.290039 291.176849 2644.629883 291.211121 6244.879883 293.19046 3375.419922 297.185211 2359.76001 305.225861 39873.269531 307.239532 3434.110107 309.221771 6004.399902 315.209381 5998.72998 317.229645 3465.469971 323.236877 39713.050781 333.220764 32493.150391 335.23761 11074.629883 351.231628 95354.421875 369.241638 24934.509766 420.324524 11129.509766 422.34082 18299.769531 438.336639 30992.220703 440.351135 22004.210938 456.34726 333795.21875 458.36557 3097.860107 542.383423 41835.730469 552.40686 10685.889648 556.399231 34250.621094 587.448792 5962.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016274883 PEPMASS=604.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H58N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h12-13,23-26,28,31,33,38H,4-11,14-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/b13-12-/t28-,31-,33-/m0/s1 INCHIAUX=YURJZJHMFXMLPQ-KXHOWUMGSA-N PUBMED=AP_201.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274883 SCANS=2052 62.591881 1912.01001 74.391373 1900.23999 87.044601 2668.879883 88.112793 10862.650391 92.553917 5448.620117 121.065208 3603.76001 128.69313 2351.040039 132.101837 4363.890137 161.096817 2390.350098 175.146393 2000.380005 177.127121 15488.540039 179.081604 4243.959961 207.100998 3222.040039 225.608582 2355.72998 263.163483 5741.149902 294.180573 2342.830078 305.227539 2725.169922 351.238831 9550.019531 441.352142 4490.009766 456.347351 30009.779297 499.035095 2759.429932 587.442993 3512.52002 604.467651 15811.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016274885 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274885 SCANS=2053 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016274887 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274887 SCANS=2054 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274888 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_201.mzML:scan:1983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274888 SCANS=2055 53.039471 4120.47998 55.01881 1734.420044 60.571411 1521.97998 64.269547 1630.609985 67.054993 3028.47998 67.535858 1691.97998 69.070587 4431.859863 77.039124 4228.950195 78.593193 1740.670044 79.055222 1765.52002 86.043472 1588.660034 91.054787 76135.382812 93.070457 152233.484375 95.049721 42089.988281 99.46402 1575.050049 103.05468 115720.820312 103.409431 1665.97998 105.044937 10387.639648 105.070602 2889.040039 112.076103 63531.601562 121.065048 1509806.375 131.843369 1946.5 141.841003 1717.160034 146.061356 1661.51001 149.09613 42590.429688 164.070831 12914.0 165.053864 1613.859985 193.085938 82523.476562 210.112411 13612.040039 232.109909 4177.02002 232.133163 64361.121094 236.092163 3491.379883 238.912964 1706.209961 260.165161 7021.290039 276.123047 23694.919922 304.154114 1091555.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274890 PEPMASS=455.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-alanine_glycine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C26H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(29)28-23(2)26(32)27-22-25(30)31/h23H,3-22H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)/t23-/m0/s1 INCHIAUX=QWFVEZIEMIUSET-QHCPKHFHSA-N PUBMED=AP_201.mzML:scan:3012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274890 SCANS=2056 55.05518 1935.209961 65.445419 1342.709961 67.054817 2840.530029 69.070686 9743.049805 72.051292 1370.76001 72.08136 3133.149902 74.644707 1332.180054 79.054848 1768.5 81.070374 3137.659912 83.086357 2380.439941 83.754883 2021.880005 84.081688 2672.969971 86.088676 1681.810059 86.097099 5666.22998 88.076309 1553.660034 88.112244 1766.829956 89.060204 6714.649902 91.054916 2238.76001 95.086143 5940.870117 96.925484 1653.449951 97.101517 2300.550049 107.086014 2055.560059 109.101646 6564.350098 112.076233 15546.280273 121.065041 5503.669922 121.101112 2512.330078 129.093018 3197.120117 129.102402 51557.03125 133.086227 4030.449951 137.135056 1938.689941 144.080978 21668.599609 144.775925 1817.579956 154.122238 3199.780029 155.126953 1899.579956 156.138626 4176.069824 171.149048 4240.700195 172.152496 2029.130005 173.164993 2924.889893 175.144302 4137.850098 186.182281 1733.780029 195.12291 6660.850098 197.127563 1959.449951 214.216141 13060.509766 225.159256 1791.579956 242.247559 3375.409912 245.225861 2970.330078 336.325104 3827.27002 339.065826 1717.030029 347.031006 1831.410034 353.352417 3604.169922 363.29892 2422.620117 391.33139 65845.65625 396.419067 5230.279785 437.409119 8138.490234 455.276123 5835.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016274892 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_201.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274892 SCANS=2057 56.0504 77952.179688 57.509369 1352.359985 60.045429 1397.900024 61.011539 44373.570312 64.647827 1329.660034 71.376381 1497.939941 72.081512 2889.139893 74.024406 6915.709961 74.060928 8090.959961 79.545799 1275.930054 81.317833 1700.339966 84.045128 6246.549805 84.08152 3876.070068 85.029007 3760.75 86.096733 2243.600098 87.026901 16993.439453 102.055443 64539.601562 104.053307 357878.90625 105.001228 1626.77002 105.037323 3239.209961 112.03978 2425.409912 112.112488 2984.320068 119.989326 1517.579956 133.031891 409091.15625 138.101624 1660.900024 140.034515 5916.049805 145.097092 3877.090088 150.05838 801223.125 152.101227 7304.399902 152.990448 1805.420044 158.04454 8711.290039 168.058914 3540.639893 186.069092 4583.049805 202.075745 1923.98999 219.103699 1884.699951 256.050049 2103.580078 307.165466 2842.25 307.267548 2283.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016274894 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_201.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274894 SCANS=2058 74.175346 1271.22998 91.830437 1274.670044 92.548126 1880.47998 129.069794 2340.149902 130.065643 9121.910156 144.08078 9781.759766 154.065628 3795.939941 158.060104 53940.171875 158.096024 1853.849976 170.059921 4326.169922 172.075714 60412.179688 174.055115 23852.550781 186.091125 5558.160156 200.070679 81840.09375 200.107086 5602.109863 202.086853 1486.359985 216.066238 2283.840088 218.080719 4128.220215 228.10141 1580.0 244.06073 1829.609985 246.1129 3297.370117 262.07074 10756.120117 262.190582 1490.23999 272.091705 5647.330078 275.561279 1541.26001 279.108856 2441.23999 290.101624 3983.570068 308.113098 12367.240234 325.116241 2617.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016274896 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-proline (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-5-10(3)13(17-14(19)11(4)6-2)15(20)18-9-7-8-12(18)16(21)22/h6,10,12-13H,5,7-9H2,1-4H3,(H,17,19)(H,21,22)/b11-6+/t10-,12-,13-/m0/s1 INCHIAUX=HUXZOBBEXPUJRG-ZSBOCBOGSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274896 SCANS=2059 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274900 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_201.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274900 SCANS=2060 63.811459 1329.689941 64.465782 1363.630005 69.070763 19210.25 70.065697 1818.48999 71.049957 41428.5 74.096977 1885.089966 81.034172 2977.870117 82.065773 9074.5 84.081551 9069.209961 86.096947 7582.959961 90.055656 9278.330078 90.977333 2720.77002 98.054207 2468.629883 98.06057 28290.410156 99.044594 419968.5 102.055351 12483.969727 110.06044 73864.023438 112.076134 57250.460938 121.363487 1704.73999 129.102386 197585.78125 130.086395 6571.069824 138.127899 5102.580078 148.076157 2688.449951 158.117401 6237.799805 166.122726 19466.460938 175.144028 29552.529297 176.070511 1760.089966 181.118301 3371.02002 181.133469 52586.109375 209.128433 683190.9375 227.138885 245947.828125 228.158569 1823.22998 255.112457 1597.959961 255.170013 40899.460938 269.246155 1664.569946 273.124359 2371.22998 273.180115 6019.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274902 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-12(6-7-14(18)21)16(23)20-13(17(24)25)8-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=YXZHMUGTAJNSTO-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274902 SCANS=2061 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274905 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-12(6-7-14(18)21)16(23)20-13(17(24)25)8-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=YXZHMUGTAJNSTO-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274905 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274905 SCANS=2062 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274908 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_201.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274908 SCANS=2063 56.0504 77952.179688 57.509369 1352.359985 60.045429 1397.900024 61.011539 44373.570312 64.647827 1329.660034 71.376381 1497.939941 72.081512 2889.139893 74.024406 6915.709961 74.060928 8090.959961 79.545799 1275.930054 81.317833 1700.339966 84.045128 6246.549805 84.08152 3876.070068 85.029007 3760.75 86.096733 2243.600098 87.026901 16993.439453 102.055443 64539.601562 104.053307 357878.90625 105.001228 1626.77002 105.037323 3239.209961 112.03978 2425.409912 112.112488 2984.320068 119.989326 1517.579956 133.031891 409091.15625 138.101624 1660.900024 140.034515 5916.049805 145.097092 3877.090088 150.05838 801223.125 152.101227 7304.399902 152.990448 1805.420044 158.04454 8711.290039 168.058914 3540.639893 186.069092 4583.049805 202.075745 1923.98999 219.103699 1884.699951 256.050049 2103.580078 307.165466 2842.25 307.267548 2283.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016274910 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-JKSUJKDBSA-N PUBMED=AP_201.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274910 SCANS=2064 50.815941 1280.0 52.35519 1321.410034 56.178699 1291.439941 62.519951 1335.469971 68.677452 1510.829956 77.243118 1483.780029 85.026131 1330.810059 88.11264 16249.209961 89.039352 1940.22998 100.076477 2060.550049 116.049919 4467.140137 118.065399 3957.580078 131.03685 1580.689941 134.059875 3634.050049 144.044464 63632.300781 144.081131 2655.25 160.075714 10911.759766 162.054825 8329.110352 162.091232 3523.080078 172.075684 17114.339844 187.087357 2580.719971 188.034225 186740.125 188.756439 1789.72998 189.103058 2482.050049 200.055771 2077.919922 200.070999 17950.439453 206.045624 1617.209961 215.081482 30771.199219 216.065521 92723.546875 232.096634 11265.94043 243.076523 8483.330078 261.12326 5018.319824 287.17569 5048.149902 290.093903 1424.819946 330.143982 17621.949219 330.181244 30811.189453 331.166199 9396.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016274912 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(19-15(22)8-7-12(3)21)16(23)20-13(17(24)25)6-4-5-9-18/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=YXLDYMPTMRMRLH-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274912 SCANS=2065 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274914 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(19-15(22)8-7-12(3)21)16(23)20-13(17(24)25)6-4-5-9-18/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=YXLDYMPTMRMRLH-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274914 SCANS=2066 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274916 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_201.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274916 SCANS=2067 51.691078 1090.439941 51.98716 1285.640015 69.070686 23492.060547 72.081451 1281.180054 75.168533 1257.51001 84.045128 5382.839844 86.097076 530666.25 101.089897 1450.26001 112.039787 4278.799805 129.747406 1675.930054 130.050156 2099.050049 132.10202 560796.8125 140.034119 16404.560547 158.044876 33708.308594 218.091263 2940.350098 289.199615 1909.839966 309.110565 1657.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016274919 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-alanine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=VUYWGCKJUNIHEM-GVXVVHGQSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274919 SCANS=2068 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274921 PEPMASS=589.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(2)3)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t31-,33-/m0/s1 INCHIAUX=FEFYYSRBHMHSCF-WEZIJMHWSA-N PUBMED=AP_201.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274921 SCANS=2069 53.42112 2838.840088 60.659611 2253.719971 70.384178 2143.719971 71.086418 9836.089844 83.501778 2260.649902 88.112694 121526.007812 91.054787 3365.98999 93.070824 3970.080078 95.086258 7666.680176 98.791618 2415.659912 101.463402 2800.590088 102.165077 2334.530029 104.013527 2460.580078 105.070702 6051.430176 107.086327 5857.319824 109.101479 4796.22998 117.09127 6093.100098 119.086243 8188.379883 121.101807 8853.330078 131.085663 4401.27002 133.101532 4049.620117 135.117096 3179.800049 145.101624 10413.610352 146.036789 2477.959961 147.117584 8533.969727 149.095978 4226.439941 151.486389 2613.610107 155.084839 3602.659912 157.102386 3324.689941 159.117264 11158.019531 163.11142 18059.519531 169.101868 3793.360107 170.153931 23971.310547 171.11676 6755.450195 173.134705 3372.560059 183.117203 5671.209961 184.170074 3480.340088 185.13298 8970.099609 185.225769 2799.169922 195.117462 11875.519531 197.133133 11481.5 199.148697 5320.830078 200.163757 2788.72998 204.049164 2659.429932 209.132858 4477.549805 211.148529 9662.230469 213.128067 3177.370117 213.163864 3732.889893 215.143082 4159.759766 223.148865 6479.720215 227.14296 3629.23999 227.179565 2907.47998 229.158905 4753.450195 235.147675 3531.25 236.201385 7283.410156 237.165039 7233.160156 241.119843 3527.51001 241.517212 3111.120117 243.137787 5350.339844 249.164795 3741.719971 250.215164 20577.390625 255.174362 6061.069824 279.176025 4410.779785 291.210968 5452.540039 305.22583 29397.679688 309.222137 3094.590088 323.236847 28953.310547 333.221344 22630.179688 351.231567 55955.378906 369.242767 13847.650391 420.325623 5770.620117 438.34024 15604.679688 456.290863 2357.080078 456.346863 147550.75 572.430603 224957.4375 589.384644 3565.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274923 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(15-11(16)5-6-20-4)12(17)14-9(3)13(18)19/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=ZYDANUUPVLIHDL-UWVGGRQHSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274923 SCANS=2070 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274925 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_glycine (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-7-8-9-12-16(21)20-13-10-11-15(20)18(24)19-14-17(22)23/h2,15H,1,3-14H2,(H,19,24)(H,22,23)/t15-/m0/s1 INCHIAUX=PVKJQOSOXJIJSS-HNNXBMFYSA-N PUBMED=AP_201.mzML:scan:2784 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274925 SCANS=2071 52.511341 1107.910034 71.086349 3960.800049 91.055161 2802.919922 93.070587 5143.279785 95.577713 1264.939941 99.081207 3207.129883 103.054871 3023.379883 121.065033 112813.398438 138.09137 13380.179688 149.096603 4190.990234 149.198715 1471.98999 177.963165 1489.540039 182.081802 3346.840088 186.76442 1450.060059 193.086136 25922.919922 210.0345 1591.040039 210.112671 27412.400391 232.939499 1775.76001 236.165344 5984.049805 246.148087 1502.0 264.195465 15724.080078 275.033447 1551.050049 280.154083 9962.290039 288.59433 1454.380005 308.185394 98489.046875 318.850342 1588.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016274927 PEPMASS=323.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)18-15(12(3)5-2)16(21)19-11-8-9-13(19)17(22)23/h1,12-13,15H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=RUFFPFREQXAFFG-YDHLFZDLSA-N PUBMED=AP_201.mzML:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274927 SCANS=2072 55.880268 1260.560059 56.001019 1080.949951 66.340759 1087.410034 71.790314 1362.25 86.169281 1257.099976 96.489098 1335.579956 121.065063 38595.78125 130.065536 2458.98999 143.071045 3308.639893 148.075516 2642.050049 162.091049 4674.290039 164.070312 2325.300049 186.090927 6093.259766 190.085678 7873.299805 193.086121 5513.259766 210.112122 3857.77002 220.132965 2963.790039 232.096741 7175.359863 236.126999 2910.149902 248.162979 2140.580078 292.154144 41522.039062 304.220306 1482.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016274929 PEPMASS=323.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)18-15(12(3)5-2)16(21)19-11-8-9-13(19)17(22)23/h1,12-13,15H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=RUFFPFREQXAFFG-YDHLFZDLSA-N PUBMED=AP_201.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274929 SCANS=2073 64.680923 1176.280029 69.034393 16394.199219 83.257156 1484.01001 91.054764 2675.52002 93.07045 5482.069824 95.049683 1892.859985 103.05481 3436.540039 110.967911 1546.930054 114.09166 1241.579956 121.065086 101460.8125 144.080383 2062.120117 149.096344 4570.899902 153.548019 1445.599976 168.08046 2325.23999 186.091309 27403.960938 193.085876 7706.049805 206.117722 14720.019531 208.097534 1427.310059 211.306458 1750.329956 215.432266 1577.160034 234.149307 13565.160156 250.107285 25859.070312 278.138702 141445.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016274932 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_201.mzML:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274932 SCANS=2074 54.530708 1163.319946 67.437599 1211.219971 68.551826 1260.47998 83.869087 1215.72998 87.479378 1567.48999 90.055321 3683.290039 92.694191 1632.97998 93.070419 3415.209961 115.916367 1369.599976 121.056358 2834.73999 121.065041 51670.980469 144.080887 3749.280029 149.096481 2382.570068 164.070618 26466.240234 193.086411 5670.689941 208.060684 4760.759766 216.642471 1280.790039 236.091507 46629.621094 268.262268 8063.910156 282.134857 3070.080078 288.540375 1669.650024 313.321777 4597.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016274934 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_201.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274934 SCANS=2075 50.67226 1027.209961 53.903252 1102.680054 54.302761 1178.609985 61.29134 1241.839966 67.236282 1306.660034 77.757133 1425.050049 84.081558 2125.48999 86.097099 45472.769531 91.054848 25051.490234 95.049767 10017.219727 97.879929 1643.819946 119.049393 51210.859375 121.064957 2142.810059 123.044289 73238.15625 131.129166 1622.390015 132.10202 48376.699219 136.075775 241722.96875 144.013596 4385.169922 144.997192 3118.110107 147.044067 38466.769531 165.054672 209895.59375 182.081177 196431.28125 183.425354 1575.890015 192.032425 5252.899902 268.263336 4088.469971 313.319824 3450.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016274936 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274936 SCANS=2076 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274938 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-isoleucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-6-8-13(19)17-12(9-10(3)4)15(20)18-14(16(21)22)11(5)7-2/h10-12,14H,7,9H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-,14-/m0/s1 INCHIAUX=ZBBIXKWJVJYLDY-OBJOEFQTSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274938 SCANS=2077 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274940 PEPMASS=587.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C35H58N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h12-13,23-26,28,31,33,38H,4-11,14-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/b13-12-/t28-,31+,33-/m1/s1 INCHIAUX=YURJZJHMFXMLPQ-XBCCSEHNSA-N PUBMED=AP_201.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274940 SCANS=2078 53.697281 2045.540039 62.024422 4525.430176 67.912148 2014.859985 71.086357 16357.540039 74.097107 8309.070312 79.054703 2764.840088 81.070374 7573.759766 86.096977 4578.040039 88.112732 176631.625 89.060539 3467.659912 91.055069 3786.370117 92.547287 4315.220215 93.070686 14170.990234 95.085876 9508.299805 100.076797 2138.800049 105.070488 11140.419922 106.837029 2215.949951 107.085808 10632.790039 109.065979 2369.800049 109.101807 5213.490234 112.075974 5991.529785 117.069977 3857.370117 119.085739 12216.799805 121.065224 5638.040039 121.10125 13686.549805 131.08577 7151.859863 132.101974 70415.15625 133.101242 4960.310059 134.521393 2352.290039 135.081223 2359.169922 135.116791 2867.850098 138.020004 2020.73999 138.090775 3688.27002 142.07872 2386.389893 142.122482 3582.25 143.085709 7766.029785 144.080811 4385.740234 145.101059 19802.849609 147.116882 11495.780273 149.096085 7203.959961 155.085358 6267.529785 156.139267 2647.800049 157.101227 15749.429688 159.081039 2749.590088 159.116959 15644.339844 161.095886 4676.720215 161.132568 3414.399902 163.111664 21092.580078 169.101501 8187.5 170.154144 31112.859375 171.117264 9264.419922 173.096191 3665.419922 173.13179 4052.530029 175.111984 3278.439941 175.148102 2422.290039 181.101471 4936.410156 183.116684 11338.490234 184.170563 7059.109863 185.096695 2478.080078 185.132477 10994.320312 187.111511 5383.0 188.034637 4080.780029 193.101593 2471.679932 195.117142 15981.269531 197.132751 19463.339844 199.111389 2475.75 199.148239 9766.55957 200.164322 6697.549805 201.127167 2823.350098 207.115585 2695.02002 209.132721 11455.209961 210.381592 2265.159912 211.147797 18048.169922 213.127258 6266.839844 213.163635 3637.949951 215.143219 7215.350098 221.132721 3760.689941 223.112595 2619.530029 223.148438 9822.820312 225.128128 8370.030273 225.163513 5344.799805 227.142609 7279.939941 227.179169 3193.310059 229.159393 8256.849609 235.148132 5191.830078 236.201309 9965.330078 237.163284 6840.669922 239.143311 6294.060059 239.17984 4319.959961 240.232483 2671.379883 241.122345 4865.939941 241.158813 5513.439941 243.137955 8026.490234 249.163452 5849.5 250.215729 14468.69043 250.429672 2224.850098 251.180206 5319.189941 253.159164 3792.570068 255.174561 11394.400391 257.153351 5001.680176 261.164612 3306.27002 267.173248 2661.689941 269.190796 2596.75 279.1745 4040.580078 289.196808 2467.290039 291.176849 2644.629883 291.211121 6244.879883 293.19046 3375.419922 297.185211 2359.76001 305.225861 39873.269531 307.239532 3434.110107 309.221771 6004.399902 315.209381 5998.72998 317.229645 3465.469971 323.236877 39713.050781 333.220764 32493.150391 335.23761 11074.629883 351.231628 95354.421875 369.241638 24934.509766 420.324524 11129.509766 422.34082 18299.769531 438.336639 30992.220703 440.351135 22004.210938 456.34726 333795.21875 458.36557 3097.860107 542.383423 41835.730469 552.40686 10685.889648 556.399231 34250.621094 587.448792 5962.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016274941 PEPMASS=604.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C35H58N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h12-13,23-26,28,31,33,38H,4-11,14-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/b13-12-/t28-,31+,33-/m1/s1 INCHIAUX=YURJZJHMFXMLPQ-XBCCSEHNSA-N PUBMED=AP_201.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274941 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274941 SCANS=2079 62.591881 1912.01001 74.391373 1900.23999 87.044601 2668.879883 88.112793 10862.650391 92.553917 5448.620117 121.065208 3603.76001 128.69313 2351.040039 132.101837 4363.890137 161.096817 2390.350098 175.146393 2000.380005 177.127121 15488.540039 179.081604 4243.959961 207.100998 3222.040039 225.608582 2355.72998 263.163483 5741.149902 294.180573 2342.830078 305.227539 2725.169922 351.238831 9550.019531 441.352142 4490.009766 456.347351 30009.779297 499.035095 2759.429932 587.442993 3512.52002 604.467651 15811.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016274942 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_201.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274942 SCANS=2080 63.811459 1329.689941 64.465782 1363.630005 69.070763 19210.25 70.065697 1818.48999 71.049957 41428.5 74.096977 1885.089966 81.034172 2977.870117 82.065773 9074.5 84.081551 9069.209961 86.096947 7582.959961 90.055656 9278.330078 90.977333 2720.77002 98.054207 2468.629883 98.06057 28290.410156 99.044594 419968.5 102.055351 12483.969727 110.06044 73864.023438 112.076134 57250.460938 121.363487 1704.73999 129.102386 197585.78125 130.086395 6571.069824 138.127899 5102.580078 148.076157 2688.449951 158.117401 6237.799805 166.122726 19466.460938 175.144028 29552.529297 176.070511 1760.089966 181.118301 3371.02002 181.133469 52586.109375 209.128433 683190.9375 227.138885 245947.828125 228.158569 1823.22998 255.112457 1597.959961 255.170013 40899.460938 269.246155 1664.569946 273.124359 2371.22998 273.180115 6019.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274943 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-isoleucine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)12(15(20)21)16-13(18)11-7-6-8-17(11)14(19)9(2)3/h10-12H,2,5-8H2,1,3-4H3,(H,16,18)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=OBZMYHWWGCKSCK-SRVKXCTJSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274943 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274943 SCANS=2081 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274944 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_201.mzML:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274944 SCANS=2082 56.015011 1330.780029 56.27705 1336.469971 56.401798 1191.5 71.086243 6712.709961 72.081459 9252.290039 89.060226 5356.359863 92.546478 2827.179932 95.060898 3068.469971 99.080727 4483.490234 102.055389 6970.149902 111.67852 1575.25 112.087502 2789.550049 113.071358 15882.839844 127.086792 5227.549805 130.086426 6918.529785 133.085724 2428.72998 145.060165 7689.970215 154.133575 2254.639893 155.117905 57913.050781 156.10173 3415.149902 170.153839 11446.530273 172.144363 6123.839844 173.09256 10224.160156 185.092438 2208.179932 198.123657 122337.8125 199.107132 2225.899902 199.498779 1519.890015 207.730865 2064.389893 227.13884 42415.03125 244.165512 55019.289062 255.671677 1658.72998 297.99057 1819.359985 342.197693 2925.600098 342.238312 49842.121094 347.566589 1699.73999 370.28418 2035.02002 389.168365 2136.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016274945 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_201.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274945 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274945 SCANS=2083 61.064991 1372.130005 61.125568 1226.27002 63.637779 1560.060059 68.5532 1675.189941 71.085861 1569.25 72.081467 6173.779785 75.217453 1316.52002 89.060226 5945.549805 98.060303 1564.099976 99.08091 1723.109985 102.055367 5488.100098 113.071259 12728.290039 127.086807 5280.580078 130.086319 3576.280029 133.086319 3500.629883 136.494171 1747.01001 145.061157 4130.620117 151.7341 1597.430054 155.117828 45530.109375 170.15387 10957.730469 172.075485 2371.48999 172.143906 3534.399902 173.091858 6437.569824 177.111923 2029.709961 189.102676 4829.97998 198.123627 100820.3125 225.272217 1662.98999 227.138779 28098.179688 244.165359 33339.480469 257.670502 1445.709961 273.159149 2326.899902 287.174652 2213.899902 342.238586 29027.539062 371.226105 1544.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016274946 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_201.mzML:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274946 SCANS=2084 51.366032 1508.290039 71.086327 8700.580078 74.024422 2692.889893 77.525467 1368.47998 89.060211 5205.560059 98.06057 4626.919922 99.080994 6150.350098 102.05542 15273.009766 113.071327 12006.769531 116.07093 4482.569824 130.08638 17426.259766 133.086273 4787.169922 144.102051 3259.679932 153.640182 1572.290039 155.117828 19709.390625 156.138199 27757.720703 174.030609 1610.530029 177.11171 3271.399902 186.090836 1782.680054 198.123642 143534.78125 199.107986 3713.870117 227.139099 4384.370117 244.165405 36386.769531 253.190521 3501.76001 290.207611 15581.849609 296.196716 50700.871094 342.238739 19789.490234 352.510254 1709.48999 371.225739 2077.870117 388.138885 3201.22998 391.262054 1652.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016274947 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_201.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274947 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274947 SCANS=2085 56.0504 77952.179688 57.509369 1352.359985 60.045429 1397.900024 61.011539 44373.570312 64.647827 1329.660034 71.376381 1497.939941 72.081512 2889.139893 74.024406 6915.709961 74.060928 8090.959961 79.545799 1275.930054 81.317833 1700.339966 84.045128 6246.549805 84.08152 3876.070068 85.029007 3760.75 86.096733 2243.600098 87.026901 16993.439453 102.055443 64539.601562 104.053307 357878.90625 105.001228 1626.77002 105.037323 3239.209961 112.03978 2425.409912 112.112488 2984.320068 119.989326 1517.579956 133.031891 409091.15625 138.101624 1660.900024 140.034515 5916.049805 145.097092 3877.090088 150.05838 801223.125 152.101227 7304.399902 152.990448 1805.420044 158.04454 8711.290039 168.058914 3540.639893 186.069092 4583.049805 202.075745 1923.98999 219.103699 1884.699951 256.050049 2103.580078 307.165466 2842.25 307.267548 2283.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016274948 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_201.mzML:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274948 SCANS=2086 54.530708 1163.319946 67.437599 1211.219971 68.551826 1260.47998 83.869087 1215.72998 87.479378 1567.48999 90.055321 3683.290039 92.694191 1632.97998 93.070419 3415.209961 115.916367 1369.599976 121.056358 2834.73999 121.065041 51670.980469 144.080887 3749.280029 149.096481 2382.570068 164.070618 26466.240234 193.086411 5670.689941 208.060684 4760.759766 216.642471 1280.790039 236.091507 46629.621094 268.262268 8063.910156 282.134857 3070.080078 288.540375 1669.650024 313.321777 4597.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016274949 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_201.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274949 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274949 SCANS=2087 50.67226 1027.209961 53.903252 1102.680054 54.302761 1178.609985 61.29134 1241.839966 67.236282 1306.660034 77.757133 1425.050049 84.081558 2125.48999 86.097099 45472.769531 91.054848 25051.490234 95.049767 10017.219727 97.879929 1643.819946 119.049393 51210.859375 121.064957 2142.810059 123.044289 73238.15625 131.129166 1622.390015 132.10202 48376.699219 136.075775 241722.96875 144.013596 4385.169922 144.997192 3118.110107 147.044067 38466.769531 165.054672 209895.59375 182.081177 196431.28125 183.425354 1575.890015 192.032425 5252.899902 268.263336 4088.469971 313.319824 3450.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016274950 PEPMASS=408.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24(19(21)22)9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H3,21,22)(H,23,27)(H,28,29)/t12?,14-,15-/m0/s1 INCHIAUX=UEOJSAGKKKCYQQ-ZRNAQANOSA-N PUBMED=AP_201.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274950 SCANS=2088 62.422958 1500.079956 69.034187 4259.310059 80.920303 1468.530029 87.044434 2551.929932 115.075127 1989.319946 133.085648 2061.860107 155.07019 2077.310059 224.068039 1573.26001 321.122223 3796.560059 390.215118 4699.799805 408.225311 58227.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016274951 PEPMASS=589.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-tyrosine_L-valine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)36-31(27-29-23-25-30(38)26-24-29)34(40)37-33(28(2)3)35(41)42/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t31-,33-/m0/s1 INCHIAUX=ZSPHZVLZJCOULQ-WEZIJMHWSA-N PUBMED=AP_201.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274951 SCANS=2089 53.42112 2838.840088 60.659611 2253.719971 70.384178 2143.719971 71.086418 9836.089844 83.501778 2260.649902 88.112694 121526.007812 91.054787 3365.98999 93.070824 3970.080078 95.086258 7666.680176 98.791618 2415.659912 101.463402 2800.590088 102.165077 2334.530029 104.013527 2460.580078 105.070702 6051.430176 107.086327 5857.319824 109.101479 4796.22998 117.09127 6093.100098 119.086243 8188.379883 121.101807 8853.330078 131.085663 4401.27002 133.101532 4049.620117 135.117096 3179.800049 145.101624 10413.610352 146.036789 2477.959961 147.117584 8533.969727 149.095978 4226.439941 151.486389 2613.610107 155.084839 3602.659912 157.102386 3324.689941 159.117264 11158.019531 163.11142 18059.519531 169.101868 3793.360107 170.153931 23971.310547 171.11676 6755.450195 173.134705 3372.560059 183.117203 5671.209961 184.170074 3480.340088 185.13298 8970.099609 185.225769 2799.169922 195.117462 11875.519531 197.133133 11481.5 199.148697 5320.830078 200.163757 2788.72998 204.049164 2659.429932 209.132858 4477.549805 211.148529 9662.230469 213.128067 3177.370117 213.163864 3732.889893 215.143082 4159.759766 223.148865 6479.720215 227.14296 3629.23999 227.179565 2907.47998 229.158905 4753.450195 235.147675 3531.25 236.201385 7283.410156 237.165039 7233.160156 241.119843 3527.51001 241.517212 3111.120117 243.137787 5350.339844 249.164795 3741.719971 250.215164 20577.390625 255.174362 6061.069824 279.176025 4410.779785 291.210968 5452.540039 305.22583 29397.679688 309.222137 3094.590088 323.236847 28953.310547 333.221344 22630.179688 351.231567 55955.378906 369.242767 13847.650391 420.325623 5770.620117 438.34024 15604.679688 456.290863 2357.080078 456.346863 147550.75 572.430603 224957.4375 589.384644 3565.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274952 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-17(21(28)29)13-11-12-15-22/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=CLPWTEAZYQMYJF-AOIWGVFYSA-N PUBMED=AP_201.mzML:scan:2882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274952 SCANS=2090 50.465309 1296.060059 55.12352 1399.219971 57.070789 20679.259766 58.065651 1694.630005 64.228249 1681.76001 67.054817 2286.580078 67.068703 1608.02002 70.06562 1497.650024 72.081261 4101.47998 74.024323 10413.269531 83.285263 1622.550049 83.419617 1678.650024 84.081177 2416.969971 98.060516 14562.0 100.800858 1667.709961 102.049026 3336.340088 102.055382 56776.96875 109.101273 6249.049805 113.071198 32561.910156 115.149582 1883.400024 116.071037 11749.55957 119.086121 12951.320312 120.089378 8564.669922 120.261543 1738.040039 121.065102 1904.319946 127.086769 7093.060059 127.111893 29378.939453 130.08638 54785.929688 135.081421 2557.689941 144.080795 6822.569824 144.102142 10309.929688 145.083984 2843.350098 155.117874 60142.96875 156.101593 4400.25 160.075577 2062.800049 167.904297 1750.400024 184.169479 47995.378906 198.123627 386660.59375 199.107788 11769.669922 218.385956 1850.670044 227.138763 18038.740234 244.165405 89037.703125 273.180328 2568.850098 281.22226 15997.980469 290.207184 39893.199219 324.227814 231482.328125 327.264008 5485.540039 370.269623 51087.820312 416.270325 2974.320068 416.316589 3653.110107 416.362091 3289.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016274953 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(18)7-5-6-10-19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=MHMBVOHEXMODBO-WHOFXGATSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274953 SCANS=2091 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274954 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(18)7-5-6-10-19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=MHMBVOHEXMODBO-WHOFXGATSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274954 SCANS=2092 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274955 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-leucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H26N2O4/c1-4-5-8-14(19)18-9-6-7-13(18)15(20)17-12(16(21)22)10-11(2)3/h5,8,11-13H,4,6-7,9-10H2,1-3H3,(H,17,20)(H,21,22)/b8-5+/t12-,13-/m0/s1 INCHIAUX=HXMMQWTVBHXAEY-BVAIOKDQSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274955 SCANS=2093 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274956 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_201.mzML:scan:551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274956 SCANS=2094 52.387852 1097.560059 55.055031 4399.899902 78.331848 1248.160034 83.049759 26898.630859 86.097054 15493.290039 91.492607 1311.619995 92.547562 1757.160034 105.621132 1569.670044 105.976349 1276.180054 111.510597 1346.77002 119.10717 1425.079956 120.995857 12037.379883 122.02726 4744.629883 140.30658 1307.119995 142.709854 1181.319946 144.080963 6664.47998 152.070679 3483.629883 153.999023 1767.869995 154.198441 1583.339966 156.047989 2913.97998 162.070206 1586.23999 170.08168 1783.680054 202.053207 77268.53125 204.068512 10076.009766 238.097412 41216.800781 323.18634 19934.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274957 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=JOWHBSKHXAFPEI-WHOFXGATSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274957 SCANS=2095 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274958 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=JOWHBSKHXAFPEI-WHOFXGATSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274958 SCANS=2096 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274959 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_201.mzML:scan:2192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274959 SCANS=2097 51.024052 7504.370117 51.30106 6450.419922 53.03941 13055.929688 55.018871 5843.029785 73.630013 5330.439941 77.039047 32259.710938 78.199944 6416.319824 91.054817 324889.125 93.070427 741580.8125 95.049667 110172.140625 95.055267 4846.290039 102.046608 7445.330078 103.054649 413958.25 105.044937 39568.140625 105.069977 11914.370117 107.049347 9889.099609 109.887894 5371.450195 112.737747 6509.75 117.656898 7154.319824 118.065247 11264.799805 119.049393 53138.589844 120.056801 11156.049805 121.065041 10457212.0 131.085724 6898.069824 135.043823 52966.25 136.076355 13932.990234 146.059982 199666.703125 147.044586 51834.699219 149.096115 556397.8125 162.714127 7197.810059 163.062897 17676.080078 163.075424 12029.80957 164.070511 4470279.5 165.05452 234335.65625 174.091324 22664.25 192.101791 414210.78125 193.085907 1223074.625 208.060364 758216.0 226.071625 30480.630859 236.091599 7324721.5 238.142975 11829.660156 254.101761 33734.710938 282.133606 173742.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016274960 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_201.mzML:scan:2842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274960 SCANS=2098 56.121651 1313.939941 57.11137 1361.890015 64.737556 1383.619995 69.070717 1839.550049 74.764252 1715.72998 85.280273 1398.310059 88.112762 1898.709961 89.06028 10281.299805 92.55423 3565.639893 98.984787 4195.600098 107.483101 1460.890015 112.07576 1990.959961 116.049828 2780.040039 120.413094 2028.650024 128.049622 2165.870117 133.085907 7716.149902 143.060745 2693.929932 144.044434 111399.5625 144.081207 3814.75 146.060181 12542.269531 155.113449 1513.369995 162.054962 4921.419922 171.056076 5491.209961 174.05542 6429.700195 177.112595 3676.810059 187.050064 20444.230469 199.050171 194446.03125 217.061661 4452.689941 241.235428 10547.490234 251.870636 1826.329956 255.11232 24094.619141 272.140808 3068.179932 298.118164 49623.480469 316.130585 4270.52002 327.20285 2398.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016274961 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-proline (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-5-10(3)13(17-14(19)11(4)6-2)15(20)18-9-7-8-12(18)16(21)22/h6,10,12-13H,5,7-9H2,1-4H3,(H,17,19)(H,21,22)/b11-6+/t10-,12+,13-/m1/s1 INCHIAUX=HUXZOBBEXPUJRG-GHEWTGGASA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274961 SCANS=2099 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016274962 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_201.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274962 SCANS=2100 56.0504 77952.179688 57.509369 1352.359985 60.045429 1397.900024 61.011539 44373.570312 64.647827 1329.660034 71.376381 1497.939941 72.081512 2889.139893 74.024406 6915.709961 74.060928 8090.959961 79.545799 1275.930054 81.317833 1700.339966 84.045128 6246.549805 84.08152 3876.070068 85.029007 3760.75 86.096733 2243.600098 87.026901 16993.439453 102.055443 64539.601562 104.053307 357878.90625 105.001228 1626.77002 105.037323 3239.209961 112.03978 2425.409912 112.112488 2984.320068 119.989326 1517.579956 133.031891 409091.15625 138.101624 1660.900024 140.034515 5916.049805 145.097092 3877.090088 150.05838 801223.125 152.101227 7304.399902 152.990448 1805.420044 158.04454 8711.290039 168.058914 3540.639893 186.069092 4583.049805 202.075745 1923.98999 219.103699 1884.699951 256.050049 2103.580078 307.165466 2842.25 307.267548 2283.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016274963 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274963 SCANS=2101 50.413219 1725.319946 51.024078 3622.98999 74.024811 2099.929932 74.097473 2271.530029 77.039467 5248.169922 79.054871 13338.370117 91.054573 14757.589844 92.548103 2636.949951 93.070518 30253.099609 95.049667 11791.299805 102.046654 1987.430054 103.05468 186591.5625 105.044762 3502.060059 107.049583 51786.179688 118.065353 2362.879883 119.073357 3756.189941 120.081062 3899539.25 131.049255 115228.84375 136.568726 2144.100098 148.075012 3828.290039 149.050415 2329.949951 149.059799 107468.96875 166.086288 2050890.375 167.070511 2976.530029 264.793579 2208.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016274964 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274964 SCANS=2102 76.267769 1394.719971 89.921028 1439.949951 120.080978 2834.699951 120.425888 1399.349976 121.211777 1469.920044 121.775879 1517.640015 160.075775 6206.879883 164.920929 2260.070068 188.068207 126758.84375 218.303116 1347.150024 348.145844 1564.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016274965 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-valine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,19)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=RUELIHTUNQLDPG-OBGXAZDVSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274965 SCANS=2103 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274966 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_201.mzML:scan:1983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274966 SCANS=2104 53.039471 4120.47998 55.01881 1734.420044 60.571411 1521.97998 64.269547 1630.609985 67.054993 3028.47998 67.535858 1691.97998 69.070587 4431.859863 77.039124 4228.950195 78.593193 1740.670044 79.055222 1765.52002 86.043472 1588.660034 91.054787 76135.382812 93.070457 152233.484375 95.049721 42089.988281 99.46402 1575.050049 103.05468 115720.820312 103.409431 1665.97998 105.044937 10387.639648 105.070602 2889.040039 112.076103 63531.601562 121.065048 1509806.375 131.843369 1946.5 141.841003 1717.160034 146.061356 1661.51001 149.09613 42590.429688 164.070831 12914.0 165.053864 1613.859985 193.085938 82523.476562 210.112411 13612.040039 232.109909 4177.02002 232.133163 64361.121094 236.092163 3491.379883 238.912964 1706.209961 260.165161 7021.290039 276.123047 23694.919922 304.154114 1091555.5 END IONS BEGIN IONS TITLE=CCMSLIB00016274967 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274967 SCANS=2105 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274968 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_201.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274968 SCANS=2106 74.175346 1271.22998 91.830437 1274.670044 92.548126 1880.47998 129.069794 2340.149902 130.065643 9121.910156 144.08078 9781.759766 154.065628 3795.939941 158.060104 53940.171875 158.096024 1853.849976 170.059921 4326.169922 172.075714 60412.179688 174.055115 23852.550781 186.091125 5558.160156 200.070679 81840.09375 200.107086 5602.109863 202.086853 1486.359985 216.066238 2283.840088 218.080719 4128.220215 228.10141 1580.0 244.06073 1829.609985 246.1129 3297.370117 262.07074 10756.120117 262.190582 1490.23999 272.091705 5647.330078 275.561279 1541.26001 279.108856 2441.23999 290.101624 3983.570068 308.113098 12367.240234 325.116241 2617.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016274969 PEPMASS=563.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)33-28(23-25-19-21-27(36)22-20-25)31(38)34-30(24(2)3)32(39)40/h19-22,24,26,28,30,35-36H,4-18,23H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t26?,28-,30-/m0/s1 INCHIAUX=WIZFNNAPKWYSQM-VXVPTFAUSA-N PUBMED=AP_201.mzML:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274969 SCANS=2107 53.460541 1422.400024 54.78524 1580.719971 59.176571 1403.180054 61.975029 1408.619995 74.097076 4109.330078 81.070213 2149.189941 86.096863 2527.060059 91.712219 2010.890015 93.070503 3847.5 94.799271 1751.900024 95.085983 1813.849976 97.359779 1775.439941 97.798271 1850.369995 97.988831 2059.560059 105.070503 1877.130005 107.086319 2816.879883 107.113731 1976.050049 110.558327 1874.97998 111.446152 2012.599976 119.085617 2538.469971 121.06488 8557.860352 132.102081 9774.990234 133.101471 2661.399902 139.525497 2141.360107 144.080734 5634.620117 145.101852 1885.380005 147.116882 3700.02002 151.787888 1893.790039 159.116928 4554.870117 169.100754 2966.01001 195.116287 2522.300049 197.133942 4060.570068 197.165131 2184.310059 199.148773 2867.550049 211.147614 4478.189941 223.1474 3305.070068 297.185211 2085.050049 305.226776 13919.209961 323.23584 21586.710938 333.221924 9509.709961 351.231476 48814.488281 369.241821 44012.019531 397.274719 3804.959961 415.284393 8411.580078 449.85434 2387.709961 497.669708 2429.129883 563.399902 5571.899902 563.524963 2973.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274970 PEPMASS=563.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)33-28(23-25-19-21-27(36)22-20-25)31(38)34-30(24(2)3)32(39)40/h19-22,24,26,28,30,35-36H,4-18,23H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t26?,28-,30-/m0/s1 INCHIAUX=WIZFNNAPKWYSQM-VXVPTFAUSA-N PUBMED=AP_201.mzML:scan:2568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274970 SCANS=2108 51.69199 1648.77002 61.574711 1727.349976 65.351067 1691.579956 72.799896 1802.0 74.831627 1676.959961 86.096939 2330.820068 87.897957 1549.349976 91.716423 1937.219971 107.422112 1943.709961 112.075951 7132.430176 112.172546 2017.51001 118.838631 1735.780029 126.487198 1850.73999 129.102325 21204.289062 143.085052 2411.580078 145.101242 2969.179932 157.101273 4911.529785 159.116684 2811.370117 169.100204 3717.540039 171.117157 2748.679932 174.186691 2180.439941 175.144135 6750.97998 179.312607 1829.77002 183.115845 4439.009766 184.29155 1717.099976 185.133713 2798.449951 197.131393 2228.110107 199.147858 4619.879883 209.132324 7564.660156 211.144791 7476.220215 223.148148 3543.870117 225.1633 3583.570068 227.143005 6637.970215 235.147476 4213.089844 237.162933 2383.090088 241.158539 2263.840088 251.17894 1938.319946 253.158859 3827.25 257.189148 1814.430054 258.671204 1930.609985 262.407349 2175.129883 293.224335 2217.659912 299.316071 1970.650024 317.225708 10294.820312 335.236053 19294.480469 344.174316 2038.930054 353.246796 5678.060059 355.236328 3065.129883 378.932861 2061.159912 381.25174 2097.280029 394.079926 1967.280029 455.363251 19450.369141 463.331696 22066.240234 473.373871 5018.580078 481.341919 22814.050781 499.353363 20528.919922 526.547852 2081.439941 527.385864 2720.389893 545.392517 7878.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016274971 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274971 SCANS=2109 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016274972 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274972 SCANS=2110 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274973 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274973 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274973 SCANS=2111 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274974 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_201.mzML:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274974 SCANS=2112 54.530708 1163.319946 67.437599 1211.219971 68.551826 1260.47998 83.869087 1215.72998 87.479378 1567.48999 90.055321 3683.290039 92.694191 1632.97998 93.070419 3415.209961 115.916367 1369.599976 121.056358 2834.73999 121.065041 51670.980469 144.080887 3749.280029 149.096481 2382.570068 164.070618 26466.240234 193.086411 5670.689941 208.060684 4760.759766 216.642471 1280.790039 236.091507 46629.621094 268.262268 8063.910156 282.134857 3070.080078 288.540375 1669.650024 313.321777 4597.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016274975 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_201.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274975 SCANS=2113 50.67226 1027.209961 53.903252 1102.680054 54.302761 1178.609985 61.29134 1241.839966 67.236282 1306.660034 77.757133 1425.050049 84.081558 2125.48999 86.097099 45472.769531 91.054848 25051.490234 95.049767 10017.219727 97.879929 1643.819946 119.049393 51210.859375 121.064957 2142.810059 123.044289 73238.15625 131.129166 1622.390015 132.10202 48376.699219 136.075775 241722.96875 144.013596 4385.169922 144.997192 3118.110107 147.044067 38466.769531 165.054672 209895.59375 182.081177 196431.28125 183.425354 1575.890015 192.032425 5252.899902 268.263336 4088.469971 313.319824 3450.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016274976 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274976 SCANS=2114 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274977 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274977 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274977 SCANS=2115 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274978 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-14(21)7-6-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=GUYRCXGIGXWBIM-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274978 SCANS=2116 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274979 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-14(21)7-6-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=GUYRCXGIGXWBIM-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274979 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274979 SCANS=2117 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274980 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274980 SCANS=2118 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274981 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12+,15-/m1/s1 INCHIAUX=YXDKJVKTKKYNEP-TYNCELHUSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274981 SCANS=2119 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274982 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12+,15-/m1/s1 INCHIAUX=YXDKJVKTKKYNEP-TYNCELHUSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274982 SCANS=2120 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016274983 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274983 SCANS=2121 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016274984 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274984 SCANS=2122 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274985 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-14(18(25)26)10-8-9-12-19/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=GJFYLIYFJWNTEO-YCPHGPKFSA-N PUBMED=AP_201.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274985 SCANS=2123 55.65287 1205.640015 69.918358 1271.959961 83.956879 1444.680054 85.065521 3839.629883 90.887489 1340.380005 98.060432 3985.659912 101.071358 1413.099976 102.05587 2501.409912 103.292267 1527.819946 104.613037 1645.810059 113.07132 19780.900391 114.055283 2240.080078 130.086685 3124.530029 134.004486 1445.209961 142.105621 1487.77002 142.122787 31400.730469 155.117828 25127.650391 161.183334 1858.609985 189.112411 1745.719971 198.123688 163948.234375 199.108032 5613.169922 227.139969 6621.149902 244.165283 14679.719727 282.180817 7369.709961 290.207733 3105.199951 306.107574 3052.209961 328.222595 23843.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016274986 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_201.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274986 SCANS=2124 70.065941 130661.703125 74.024361 3837.030029 77.996048 1331.380005 86.096863 2726.219971 90.055458 7880.589844 91.058907 2828.540039 102.128166 1837.630005 111.833214 1398.170044 112.112541 2315.27002 116.070953 586415.4375 122.027046 6732.680176 130.065125 2171.919922 140.670807 1376.52002 151.98349 6069.620117 157.812515 1602.5 172.060776 1793.060059 232.026138 2424.530029 245.150085 1480.119995 273.003693 1907.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016274987 PEPMASS=408.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-19(21)22-9-5-8-14(20)18(28)29/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,26)(H,28,29)(H3,21,22,24,27)/t12?,14-,15-/m0/s1 INCHIAUX=XAFUAFVGAYEXIJ-ZRNAQANOSA-N PUBMED=AP_201.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274987 SCANS=2125 62.422958 1500.079956 69.034187 4259.310059 80.920303 1468.530029 87.044434 2551.929932 115.075127 1989.319946 133.085648 2061.860107 155.07019 2077.310059 224.068039 1573.26001 321.122223 3796.560059 390.215118 4699.799805 408.225311 58227.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016274988 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=HAJPXGRMBKMAOZ-ABRBJEARSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274988 SCANS=2126 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274989 PEPMASS=572.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-histidine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C30H49N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)36-26(21-24-22-33-23-35-24)28(39)37-25(29(40)41)18-17-20-34-30(31)32/h6-7,9-10,12-13,22-23,25-26H,2-5,8,11,14-21H2,1H3,(H,33,35)(H,36,38)(H,37,39)(H,40,41)(H4,31,32,34)/b7-6-,10-9-,13-12-/t25-,26-/m0/s1 INCHIAUX=YFUOCTPFYZFUOB-ZBAOXALVSA-N PUBMED=AP_201.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274989 SCANS=2127 51.459011 1683.140015 71.086189 3311.02002 73.999336 1552.329956 74.256233 1785.569946 74.824989 1730.800049 88.112671 28088.740234 93.070862 2659.399902 99.044357 9843.150391 109.101936 2272.949951 119.085869 4137.629883 121.10183 2329.189941 123.063988 1890.97998 144.080719 20464.199219 145.084625 5972.799805 145.102432 2905.52002 156.081345 5443.569824 157.102325 2883.429932 159.116959 2997.25 161.108536 3873.629883 163.112259 5704.160156 170.15419 5299.279785 184.076859 5147.240234 186.149475 6322.27002 195.117722 2155.48999 197.132767 3388.409912 202.087189 2120.449951 211.147385 2863.659912 218.373505 1972.75 249.163818 1930.089966 250.216522 5645.700195 271.182465 3394.76001 289.192139 2664.330078 305.226654 7804.259766 314.226379 3606.76001 323.237274 9002.519531 333.222443 5610.129883 351.230652 18116.580078 369.24472 3361.129883 420.326447 5179.410156 438.33786 5157.0 456.346497 39859.941406 554.2995 4222.120117 572.310913 2926.209961 572.394165 15970.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016274990 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274990 SCANS=2128 56.015011 1330.780029 56.27705 1336.469971 56.401798 1191.5 71.086243 6712.709961 72.081459 9252.290039 89.060226 5356.359863 92.546478 2827.179932 95.060898 3068.469971 99.080727 4483.490234 102.055389 6970.149902 111.67852 1575.25 112.087502 2789.550049 113.071358 15882.839844 127.086792 5227.549805 130.086426 6918.529785 133.085724 2428.72998 145.060165 7689.970215 154.133575 2254.639893 155.117905 57913.050781 156.10173 3415.149902 170.153839 11446.530273 172.144363 6123.839844 173.09256 10224.160156 185.092438 2208.179932 198.123657 122337.8125 199.107132 2225.899902 199.498779 1519.890015 207.730865 2064.389893 227.13884 42415.03125 244.165512 55019.289062 255.671677 1658.72998 297.99057 1819.359985 342.197693 2925.600098 342.238312 49842.121094 347.566589 1699.73999 370.28418 2035.02002 389.168365 2136.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016274991 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274991 SCANS=2129 61.064991 1372.130005 61.125568 1226.27002 63.637779 1560.060059 68.5532 1675.189941 71.085861 1569.25 72.081467 6173.779785 75.217453 1316.52002 89.060226 5945.549805 98.060303 1564.099976 99.08091 1723.109985 102.055367 5488.100098 113.071259 12728.290039 127.086807 5280.580078 130.086319 3576.280029 133.086319 3500.629883 136.494171 1747.01001 145.061157 4130.620117 151.7341 1597.430054 155.117828 45530.109375 170.15387 10957.730469 172.075485 2371.48999 172.143906 3534.399902 173.091858 6437.569824 177.111923 2029.709961 189.102676 4829.97998 198.123627 100820.3125 225.272217 1662.98999 227.138779 28098.179688 244.165359 33339.480469 257.670502 1445.709961 273.159149 2326.899902 287.174652 2213.899902 342.238586 29027.539062 371.226105 1544.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016274992 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_201.mzML:scan:2108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274992 SCANS=2130 51.366032 1508.290039 71.086327 8700.580078 74.024422 2692.889893 77.525467 1368.47998 89.060211 5205.560059 98.06057 4626.919922 99.080994 6150.350098 102.05542 15273.009766 113.071327 12006.769531 116.07093 4482.569824 130.08638 17426.259766 133.086273 4787.169922 144.102051 3259.679932 153.640182 1572.290039 155.117828 19709.390625 156.138199 27757.720703 174.030609 1610.530029 177.11171 3271.399902 186.090836 1782.680054 198.123642 143534.78125 199.107986 3713.870117 227.139099 4384.370117 244.165405 36386.769531 253.190521 3501.76001 290.207611 15581.849609 296.196716 50700.871094 342.238739 19789.490234 352.510254 1709.48999 371.225739 2077.870117 388.138885 3201.22998 391.262054 1652.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016274993 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_201.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274993 SCANS=2131 63.811459 1329.689941 64.465782 1363.630005 69.070763 19210.25 70.065697 1818.48999 71.049957 41428.5 74.096977 1885.089966 81.034172 2977.870117 82.065773 9074.5 84.081551 9069.209961 86.096947 7582.959961 90.055656 9278.330078 90.977333 2720.77002 98.054207 2468.629883 98.06057 28290.410156 99.044594 419968.5 102.055351 12483.969727 110.06044 73864.023438 112.076134 57250.460938 121.363487 1704.73999 129.102386 197585.78125 130.086395 6571.069824 138.127899 5102.580078 148.076157 2688.449951 158.117401 6237.799805 166.122726 19466.460938 175.144028 29552.529297 176.070511 1760.089966 181.118301 3371.02002 181.133469 52586.109375 209.128433 683190.9375 227.138885 245947.828125 228.158569 1823.22998 255.112457 1597.959961 255.170013 40899.460938 269.246155 1664.569946 273.124359 2371.22998 273.180115 6019.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016274994 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274994 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274994 SCANS=2132 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016274995 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-serine_glycine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O5/c1-2-3-4-5-6-7-11(17)15-10(9-16)13(20)14-8-12(18)19/h10,16H,2-9H2,1H3,(H,14,20)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=XZLQNLQNWNJTRX-JTQLQIEISA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274995 SCANS=2133 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016274996 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-valine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)16-11(8-9(2)3)14(19)17-13(10(4)5)15(20)21/h9-11,13H,8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=SBBZBRWEJKMVIX-AAEUAGOBSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274996 SCANS=2134 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274997 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-leucine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)16-11(4)14(19)17-12(15(20)21)9-10(2)3/h1,10-12H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=RYHFYDKXPVWJNR-RYUDHWBXSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274997 SCANS=2135 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016274998 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)20-15(22)9-8-12(18)16(23)19-13(17(24)25)10-11(2)3/h11-13H,4-10,18H2,1-3H3,(H,19,23)(H,24,25)(H,20,21,22)/t12-,13-/m0/s1 INCHIAUX=HZESAVNVORXZKW-STQMWFEESA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274998 SCANS=2136 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016274999 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)20-15(22)9-8-12(18)16(23)19-13(17(24)25)10-11(2)3/h11-13H,4-10,18H2,1-3H3,(H,19,23)(H,24,25)(H,20,21,22)/t12-,13-/m0/s1 INCHIAUX=HZESAVNVORXZKW-STQMWFEESA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016274999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016274999 SCANS=2137 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016275000 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-10(7-24)12(21)19-14(16)17-5-3-4-9(15)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H,18,20)(H,22,23)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=JYFKROQHHGVVTR-UWVGGRQHSA-N PUBMED=AP_201.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275000 SCANS=2138 50.404049 1429.98999 55.055141 23044.669922 55.057598 2572.330078 56.01421 3621.560059 56.0504 2653.689941 58.5299 1472.530029 69.034309 9698.219727 70.06588 8063.680176 72.081543 3503.75 74.024483 15807.889648 77.663147 1883.560059 80.456642 1627.550049 84.081421 8012.240234 98.060547 369591.40625 101.071388 6067.319824 102.055412 61960.621094 110.096619 2647.350098 112.112701 2206.709961 113.071251 65215.519531 114.05526 6223.919922 115.055107 1789.300049 116.070877 13362.639648 117.058151 2893.439941 127.086441 10528.400391 128.07077 7821.189941 130.065308 17768.150391 130.086319 53616.359375 132.081009 3864.840088 144.081146 8942.580078 144.101929 19412.240234 153.10202 5548.459961 154.134308 4621.160156 155.070694 3727.199951 155.104965 3422.699951 155.117798 72639.632812 156.101822 9249.860352 158.096649 6340.859863 160.075714 138249.125 167.073303 2751.840088 168.080933 14237.660156 177.1017 10218.019531 180.113403 4706.810059 181.097687 2563.659912 186.091339 131824.328125 198.104126 2905.929932 198.109818 3413.73999 198.123657 208054.28125 199.107605 22638.390625 224.102875 219878.5625 226.154999 20027.490234 227.138779 39831.140625 232.075729 2080.330078 242.113358 87196.328125 250.086075 2231.790039 254.680939 1726.689941 270.144623 719374.25 316.186615 22332.949219 362.185425 3627.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016275001 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275001 SCANS=2139 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016275002 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-12-9-8-10-14(19)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=RSLKJEIKICVMPI-YCPHGPKFSA-N PUBMED=AP_201.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275002 SCANS=2140 55.65287 1205.640015 69.918358 1271.959961 83.956879 1444.680054 85.065521 3839.629883 90.887489 1340.380005 98.060432 3985.659912 101.071358 1413.099976 102.05587 2501.409912 103.292267 1527.819946 104.613037 1645.810059 113.07132 19780.900391 114.055283 2240.080078 130.086685 3124.530029 134.004486 1445.209961 142.105621 1487.77002 142.122787 31400.730469 155.117828 25127.650391 161.183334 1858.609985 189.112411 1745.719971 198.123688 163948.234375 199.108032 5613.169922 227.139969 6621.149902 244.165283 14679.719727 282.180817 7369.709961 290.207733 3105.199951 306.107574 3052.209961 328.222595 23843.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016275003 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275003 SCANS=2141 50.413219 1725.319946 51.024078 3622.98999 74.024811 2099.929932 74.097473 2271.530029 77.039467 5248.169922 79.054871 13338.370117 91.054573 14757.589844 92.548103 2636.949951 93.070518 30253.099609 95.049667 11791.299805 102.046654 1987.430054 103.05468 186591.5625 105.044762 3502.060059 107.049583 51786.179688 118.065353 2362.879883 119.073357 3756.189941 120.081062 3899539.25 131.049255 115228.84375 136.568726 2144.100098 148.075012 3828.290039 149.050415 2329.949951 149.059799 107468.96875 166.086288 2050890.375 167.070511 2976.530029 264.793579 2208.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275004 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275004 SCANS=2142 76.267769 1394.719971 89.921028 1439.949951 120.080978 2834.699951 120.425888 1399.349976 121.211777 1469.920044 121.775879 1517.640015 160.075775 6206.879883 164.920929 2260.070068 188.068207 126758.84375 218.303116 1347.150024 348.145844 1564.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016275005 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-proline (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)12(16-13(18)9(2)3)14(19)17-8-6-7-11(17)15(20)21/h10-12H,2,5-8H2,1,3-4H3,(H,16,18)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=VJYYUWVGHRJMBB-SRVKXCTJSA-N PUBMED=AP_201.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275005 SCANS=2143 57.147919 1174.849976 59.73418 1122.699951 67.837402 1126.469971 77.751213 1114.079956 79.857613 1295.48999 88.470383 1553.410034 113.326241 1614.98999 121.06498 17641.710938 125.107918 1300.0 128.137009 1356.939941 130.065552 2480.449951 138.053146 1390.680054 139.036285 1725.060059 161.096039 2827.919922 176.93959 1533.800049 180.101654 2010.469971 193.08609 3889.02002 204.17392 1266.359985 208.132614 2732.790039 210.112228 3817.699951 224.092316 3253.389893 232.928024 3307.139893 239.554001 1363.390015 241.104904 2500.449951 250.938324 5090.680176 252.122955 14975.150391 256.26355 2220.26001 263.115387 46946.300781 265.094788 6974.089844 297.120819 8999.320312 297.157013 10300.549805 297.288544 2403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016275006 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-proline (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-4-6-9-13(19)17-14(11(3)5-2)15(20)18-10-7-8-12(18)16(21)22/h4,11-12,14H,1,5-10H2,2-3H3,(H,17,19)(H,21,22)/t11-,12-,14-/m0/s1 INCHIAUX=RVVZQQDICZCFOV-OBJOEFQTSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275006 SCANS=2144 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016275007 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_201.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275007 SCANS=2145 51.691078 1090.439941 51.98716 1285.640015 69.070686 23492.060547 72.081451 1281.180054 75.168533 1257.51001 84.045128 5382.839844 86.097076 530666.25 101.089897 1450.26001 112.039787 4278.799805 129.747406 1675.930054 130.050156 2099.050049 132.10202 560796.8125 140.034119 16404.560547 158.044876 33708.308594 218.091263 2940.350098 289.199615 1909.839966 309.110565 1657.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016275008 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_201.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275008 SCANS=2146 50.466549 1240.300049 55.018749 3062.939941 56.365608 1107.369995 60.089989 1189.089966 66.17099 1244.890015 82.130379 1534.829956 84.960487 1657.849976 87.0448 10946.330078 90.977226 2006.890015 94.065514 1590.829956 106.065071 1666.219971 115.039398 12332.519531 115.075867 6162.899902 118.06488 1641.540039 120.044746 20493.960938 121.065018 3474.199951 130.065323 38864.949219 130.074707 3258.850098 133.049759 1904.109985 143.070343 58053.070312 144.044312 3770.209961 144.080841 23523.599609 146.059845 1438.719971 148.075729 89928.15625 154.065414 1771.160034 158.060074 59270.011719 162.091278 72631.9375 172.075577 42882.988281 176.070572 2094.820068 190.086334 72709.65625 200.070587 50277.050781 200.08963 1866.670044 218.081146 138358.78125 236.126923 6615.109863 236.163879 2354.959961 246.112915 6762.240234 253.115265 2025.52002 256.708679 1414.75 279.494019 1609.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016275009 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_201.mzML:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275009 SCANS=2147 61.6614 1327.540039 71.086311 35508.640625 84.531738 1282.959961 91.054977 8260.950195 93.070427 21677.710938 95.049767 4422.810059 99.081009 9205.419922 101.926682 1458.27002 103.054604 12369.230469 105.564949 1417.069946 107.929573 1394.439941 107.936943 1411.910034 116.107071 2604.830078 120.08065 1699.949951 121.065033 321575.40625 138.091324 31383.830078 138.371658 1620.880005 142.12262 2478.689941 149.096054 14605.099609 182.080826 4875.370117 193.085907 69220.796875 210.112396 83229.15625 236.164093 16198.349609 264.195526 35508.121094 280.154053 25869.300781 308.185394 273673.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016275010 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_201.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275010 SCANS=2148 51.60384 1251.550049 52.29414 1145.48999 60.92939 1369.969971 71.086311 10064.200195 91.05481 9187.599609 93.070511 22844.230469 95.049698 4536.640137 99.080971 10761.679688 99.086449 1804.660034 103.054581 12523.05957 108.880043 1612.469971 116.107269 3323.899902 118.756142 1392.050049 121.065086 368694.71875 138.091522 31430.009766 142.122696 1672.949951 144.138275 2105.610107 149.096176 19395.800781 165.054398 3009.030029 182.081436 6561.580078 193.085983 78529.96875 209.695435 1636.680054 210.112503 76067.5 210.132629 3619.389893 236.164673 17327.699219 261.968018 1465.810059 264.195465 41816.160156 280.154205 29020.910156 308.185486 235328.921875 325.247223 5743.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016275011 PEPMASS=572.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=N)N INCHI=InChI=1S/C30H49N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)37(30(32)33)20-17-18-25(31)28(39)36-26(29(40)41)21-24-22-34-23-35-24/h6-7,9-10,12-13,22-23,25-26H,2-5,8,11,14-21,31H2,1H3,(H3,32,33)(H,34,35)(H,36,39)(H,40,41)/b7-6-,10-9-,13-12-/t25-,26-/m0/s1 INCHIAUX=KZLRZMRNYJJICD-ZBAOXALVSA-N PUBMED=AP_201.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275011 SCANS=2149 51.459011 1683.140015 71.086189 3311.02002 73.999336 1552.329956 74.256233 1785.569946 74.824989 1730.800049 88.112671 28088.740234 93.070862 2659.399902 99.044357 9843.150391 109.101936 2272.949951 119.085869 4137.629883 121.10183 2329.189941 123.063988 1890.97998 144.080719 20464.199219 145.084625 5972.799805 145.102432 2905.52002 156.081345 5443.569824 157.102325 2883.429932 159.116959 2997.25 161.108536 3873.629883 163.112259 5704.160156 170.15419 5299.279785 184.076859 5147.240234 186.149475 6322.27002 195.117722 2155.48999 197.132767 3388.409912 202.087189 2120.449951 211.147385 2863.659912 218.373505 1972.75 249.163818 1930.089966 250.216522 5645.700195 271.182465 3394.76001 289.192139 2664.330078 305.226654 7804.259766 314.226379 3606.76001 323.237274 9002.519531 333.222443 5610.129883 351.230652 18116.580078 369.24472 3361.129883 420.326447 5179.410156 438.33786 5157.0 456.346497 39859.941406 554.2995 4222.120117 572.310913 2926.209961 572.394165 15970.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016275012 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-14(19(26)27)13-16(20)23/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=ZQXZYINCLWDLMI-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275012 SCANS=2150 59.584202 1449.569946 59.88266 1161.47998 63.64455 1333.51001 67.907501 1413.089966 72.081322 4703.350098 73.661209 1311.640015 74.528084 1635.930054 91.002251 1450.530029 96.081467 1408.439941 98.060471 4698.419922 102.055412 6469.779785 111.949783 1586.76001 113.071327 16118.530273 127.086639 2692.040039 130.086487 4581.5 130.139008 1813.560059 137.096008 1504.459961 145.060959 3824.570068 155.117966 41644.339844 166.122681 9675.799805 172.144104 2044.569946 173.092224 3815.790039 185.09108 1737.119995 197.005508 1850.920044 198.123657 65535.128906 198.142181 3241.26001 227.13887 24012.970703 244.165771 13869.990234 261.951965 1582.26001 266.188171 1900.780029 326.955566 1708.5 338.168884 3157.899902 338.207092 27482.25 409.710632 1821.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016275013 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-12(8-9-14(18)21)16(23)20-13(17(24)25)10-11(2)3/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=YMNZDEWRKJEVHE-STQMWFEESA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275013 SCANS=2151 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016275014 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-12(8-9-14(18)21)16(23)20-13(17(24)25)10-11(2)3/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=YMNZDEWRKJEVHE-STQMWFEESA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275014 SCANS=2152 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016275015 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12+,15-/m1/s1 INCHIAUX=AUYUMQJCRDMSRU-UKAJUAJCSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275015 SCANS=2153 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016275016 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12+,15-/m1/s1 INCHIAUX=AUYUMQJCRDMSRU-UKAJUAJCSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275016 SCANS=2154 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016275017 PEPMASS=572.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H49N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)37-30(32)34-20-17-18-25(31)28(39)36-26(29(40)41)21-24-22-33-23-35-24/h6-7,9-10,12-13,22-23,25-26H,2-5,8,11,14-21,31H2,1H3,(H,33,35)(H,36,39)(H,40,41)(H3,32,34,37,38)/b7-6-,10-9-,13-12-/t25-,26-/m0/s1 INCHIAUX=XMJAXWFRNPWNFI-ZBAOXALVSA-N PUBMED=AP_201.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275017 SCANS=2155 51.459011 1683.140015 71.086189 3311.02002 73.999336 1552.329956 74.256233 1785.569946 74.824989 1730.800049 88.112671 28088.740234 93.070862 2659.399902 99.044357 9843.150391 109.101936 2272.949951 119.085869 4137.629883 121.10183 2329.189941 123.063988 1890.97998 144.080719 20464.199219 145.084625 5972.799805 145.102432 2905.52002 156.081345 5443.569824 157.102325 2883.429932 159.116959 2997.25 161.108536 3873.629883 163.112259 5704.160156 170.15419 5299.279785 184.076859 5147.240234 186.149475 6322.27002 195.117722 2155.48999 197.132767 3388.409912 202.087189 2120.449951 211.147385 2863.659912 218.373505 1972.75 249.163818 1930.089966 250.216522 5645.700195 271.182465 3394.76001 289.192139 2664.330078 305.226654 7804.259766 314.226379 3606.76001 323.237274 9002.519531 333.222443 5610.129883 351.230652 18116.580078 369.24472 3361.129883 420.326447 5179.410156 438.33786 5157.0 456.346497 39859.941406 554.2995 4222.120117 572.310913 2926.209961 572.394165 15970.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016275018 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_201.mzML:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275018 SCANS=2156 54.530708 1163.319946 67.437599 1211.219971 68.551826 1260.47998 83.869087 1215.72998 87.479378 1567.48999 90.055321 3683.290039 92.694191 1632.97998 93.070419 3415.209961 115.916367 1369.599976 121.056358 2834.73999 121.065041 51670.980469 144.080887 3749.280029 149.096481 2382.570068 164.070618 26466.240234 193.086411 5670.689941 208.060684 4760.759766 216.642471 1280.790039 236.091507 46629.621094 268.262268 8063.910156 282.134857 3070.080078 288.540375 1669.650024 313.321777 4597.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016275019 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_201.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275019 SCANS=2157 50.67226 1027.209961 53.903252 1102.680054 54.302761 1178.609985 61.29134 1241.839966 67.236282 1306.660034 77.757133 1425.050049 84.081558 2125.48999 86.097099 45472.769531 91.054848 25051.490234 95.049767 10017.219727 97.879929 1643.819946 119.049393 51210.859375 121.064957 2142.810059 123.044289 73238.15625 131.129166 1622.390015 132.10202 48376.699219 136.075775 241722.96875 144.013596 4385.169922 144.997192 3118.110107 147.044067 38466.769531 165.054672 209895.59375 182.081177 196431.28125 183.425354 1575.890015 192.032425 5252.899902 268.263336 4088.469971 313.319824 3450.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016275020 PEPMASS=545.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-histidine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H52N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(36)34-27(23-26-24-32-25-33-26)30(37)35-22-19-20-28(35)31(38)39/h9-10,24-25,27-28H,2-8,11-23H2,1H3,(H,32,33)(H,34,36)(H,38,39)/b10-9-/t27-,28-/m0/s1 INCHIAUX=IVZXYTJTPUTERK-XODFVHPTSA-N PUBMED=AP_201.mzML:scan:2343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275020 SCANS=2158 56.729511 1597.040039 57.07093 1557.670044 57.07428 1307.069946 60.98645 1691.619995 90.977371 2284.98999 98.060753 5217.899902 113.190857 2199.330078 113.699661 2043.599976 115.087044 14032.919922 127.11174 2420.030029 149.978271 1902.310059 155.779144 1799.26001 188.703552 1764.560059 189.527405 1890.300049 241.19104 30127.849609 282.411804 2284.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016275021 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_201.mzML:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275021 SCANS=2159 61.6614 1327.540039 71.086311 35508.640625 84.531738 1282.959961 91.054977 8260.950195 93.070427 21677.710938 95.049767 4422.810059 99.081009 9205.419922 101.926682 1458.27002 103.054604 12369.230469 105.564949 1417.069946 107.929573 1394.439941 107.936943 1411.910034 116.107071 2604.830078 120.08065 1699.949951 121.065033 321575.40625 138.091324 31383.830078 138.371658 1620.880005 142.12262 2478.689941 149.096054 14605.099609 182.080826 4875.370117 193.085907 69220.796875 210.112396 83229.15625 236.164093 16198.349609 264.195526 35508.121094 280.154053 25869.300781 308.185394 273673.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016275022 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_201.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275022 SCANS=2160 51.60384 1251.550049 52.29414 1145.48999 60.92939 1369.969971 71.086311 10064.200195 91.05481 9187.599609 93.070511 22844.230469 95.049698 4536.640137 99.080971 10761.679688 99.086449 1804.660034 103.054581 12523.05957 108.880043 1612.469971 116.107269 3323.899902 118.756142 1392.050049 121.065086 368694.71875 138.091522 31430.009766 142.122696 1672.949951 144.138275 2105.610107 149.096176 19395.800781 165.054398 3009.030029 182.081436 6561.580078 193.085983 78529.96875 209.695435 1636.680054 210.112503 76067.5 210.132629 3619.389893 236.164673 17327.699219 261.968018 1465.810059 264.195465 41816.160156 280.154205 29020.910156 308.185486 235328.921875 325.247223 5743.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016275023 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RPOUVTNYHXCBFC-TYNCELHUSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275023 SCANS=2161 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016275024 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RPOUVTNYHXCBFC-TYNCELHUSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275024 SCANS=2162 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016275025 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_201.mzML:scan:3521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275025 SCANS=2163 50.040642 1848.77002 50.988171 1793.77002 63.400841 2116.27002 66.565376 2129.77002 67.400627 2313.830078 72.045128 6333.129883 74.097122 12501.379883 88.112556 2477.47998 92.545998 4280.680176 95.086128 2008.680054 97.372452 2341.290039 100.076172 24083.880859 109.112671 2512.899902 142.122498 6797.080078 156.138748 5769.109863 170.154007 4268.080078 214.370316 2517.780029 240.232574 2931.280029 242.24646 3872.139893 336.325806 151005.765625 350.340302 7961.040039 419.702576 2772.530029 438.466095 4851.160156 516.619019 3510.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016275026 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-isoleucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H26N2O4/c1-5-10(3)13(16(21)22)17-14(19)12-8-7-9-18(12)15(20)11(4)6-2/h6,10,12-13H,5,7-9H2,1-4H3,(H,17,19)(H,21,22)/b11-6+/t10-,12-,13-/m0/s1 INCHIAUX=MMMBCUFABLBXMD-ZSBOCBOGSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275026 SCANS=2164 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016275027 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275027 SCANS=2165 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016275028 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)21-14(13-16(20)23)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,24)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=GHAGZMNQPDGDPZ-GJZGRUSLSA-N PUBMED=AP_201.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275028 SCANS=2166 59.584202 1449.569946 59.88266 1161.47998 63.64455 1333.51001 67.907501 1413.089966 72.081322 4703.350098 73.661209 1311.640015 74.528084 1635.930054 91.002251 1450.530029 96.081467 1408.439941 98.060471 4698.419922 102.055412 6469.779785 111.949783 1586.76001 113.071327 16118.530273 127.086639 2692.040039 130.086487 4581.5 130.139008 1813.560059 137.096008 1504.459961 145.060959 3824.570068 155.117966 41644.339844 166.122681 9675.799805 172.144104 2044.569946 173.092224 3815.790039 185.09108 1737.119995 197.005508 1850.920044 198.123657 65535.128906 198.142181 3241.26001 227.13887 24012.970703 244.165771 13869.990234 261.951965 1582.26001 266.188171 1900.780029 326.955566 1708.5 338.168884 3157.899902 338.207092 27482.25 409.710632 1821.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016275029 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275029 SCANS=2167 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016275030 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275030 SCANS=2168 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016275031 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-leucine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H26N2O4/c1-5-11(4)15(20)18-8-6-7-13(18)14(19)17-12(16(21)22)9-10(2)3/h5,10,12-13H,6-9H2,1-4H3,(H,17,19)(H,21,22)/b11-5+/t12-,13-/m0/s1 INCHIAUX=YRMULJLZXYFAET-BYDLAGSTSA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275031 SCANS=2169 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016275032 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)28-21-18-19-23(28)25(30)27-22(2)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,30)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=QYHMVZIKFZIXLR-NXDWNWMYSA-N PUBMED=AP_201.mzML:scan:3159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275032 SCANS=2170 59.065029 1629.939941 97.481079 1762.560059 102.984016 1520.329956 113.297562 1552.900024 121.064934 13052.089844 137.523743 1924.550049 138.091339 2650.530029 164.911972 1550.449951 173.701416 1601.51001 176.85994 1521.170044 193.084625 2481.620117 193.759766 1961.849976 210.112701 3266.290039 257.534729 2031.109985 283.262878 13269.240234 284.266174 42570.191406 337.496033 1878.560059 389.592621 1797.329956 434.326813 12436.259766 451.33136 2132.51001 451.456482 2084.629883 459.240967 2286.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016275033 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275033 SCANS=2171 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016275034 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_201.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275034 SCANS=2172 70.065941 130661.703125 74.024361 3837.030029 77.996048 1331.380005 86.096863 2726.219971 90.055458 7880.589844 91.058907 2828.540039 102.128166 1837.630005 111.833214 1398.170044 112.112541 2315.27002 116.070953 586415.4375 122.027046 6732.680176 130.065125 2171.919922 140.670807 1376.52002 151.98349 6069.620117 157.812515 1602.5 172.060776 1793.060059 232.026138 2424.530029 245.150085 1480.119995 273.003693 1907.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016275035 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275035 SCANS=2173 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016275036 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275036 SCANS=2174 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016275037 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_201.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275037 SCANS=2175 60.716671 1545.170044 63.826221 1768.25 65.039528 2125.659912 84.081444 12646.509766 86.097107 14690.480469 91.054848 46151.570312 93.070831 1921.329956 95.049767 22570.359375 97.225868 1701.859985 107.049301 4135.52002 109.065453 3053.719971 118.065231 3389.01001 119.049408 120605.59375 121.065102 4535.589844 123.044273 187622.796875 130.086227 6969.450195 132.101868 2681.780029 136.07576 595286.75 142.086517 1878.359985 145.063675 2051.679932 145.852249 1731.180054 147.044113 90516.257812 147.112549 4653.549805 158.026962 2627.389893 160.075684 2509.060059 162.09079 2065.969971 165.054657 514753.15625 172.075592 14292.660156 176.037094 2310.800049 182.081223 525191.125 188.036438 3982.050049 189.102005 2624.389893 200.070786 6674.529785 204.031738 7372.75 217.096649 3456.48999 222.041748 2002.949951 232.027283 2638.090088 289.120667 7231.379883 299.104919 4709.069824 317.081879 2242.860107 317.115814 29832.539062 346.176361 12181.919922 363.202118 11576.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016275038 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_201.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275038 SCANS=2176 67.487091 1631.109985 71.145157 1177.780029 77.107903 1371.800049 93.070297 1680.060059 105.069962 2152.120117 105.847092 1531.319946 113.347717 1366.530029 115.054237 4711.990234 117.057617 3376.080078 121.064903 4613.450195 130.064987 2549.669922 131.07338 1963.680054 132.080765 20647.939453 133.064514 1333.01001 142.065231 2431.219971 146.059647 2817.590088 148.075317 7896.399902 158.060074 2190.51001 159.067703 15571.320312 160.075623 168735.59375 174.093735 1552.680054 175.086472 11347.879883 175.732269 1443.609985 185.071182 4562.77002 186.055511 1665.109985 188.106918 18713.810547 192.619873 1641.140015 202.073776 7310.950195 203.081375 109339.132812 204.065063 2370.149902 231.11293 18800.080078 232.073181 3162.969971 232.096649 58726.109375 275.053925 1487.380005 275.102295 18385.800781 304.154175 3421.659912 305.550049 1701.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016275039 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_201.mzML:scan:2136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275039 SCANS=2177 59.830589 1285.920044 61.20956 1243.420044 72.095757 1403.910034 81.733017 1330.23999 88.977097 1580.949951 89.502213 1383.390015 97.944458 1599.5 115.055061 4350.810059 117.05825 1862.859985 122.068283 1756.430054 130.065262 1582.369995 131.073532 2180.040039 132.080917 13250.700195 142.065613 1528.540039 148.076172 5454.490234 158.060394 2547.48999 159.068039 10584.660156 160.075684 145928.390625 161.627014 1600.319946 166.11348 1543.280029 175.0867 11715.790039 180.567001 1714.599976 185.07251 3907.98999 188.106888 19154.25 202.074493 4772.0 203.08139 122245.523438 204.065033 1969.599976 231.112579 27994.160156 232.096817 64556.289062 247.62677 1665.290039 275.102417 62888.0 293.158203 4961.200195 335.874207 1426.530029 338.266357 2398.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016275040 PEPMASS=323.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H26N2O4/c1-4-5-6-9-15(20)18-13(11-12(2)3)16(21)19-10-7-8-14(19)17(22)23/h1,12-14H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t13-,14-/m0/s1 INCHIAUX=YYVJZKDELJTFHE-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275040 SCANS=2178 55.880268 1260.560059 56.001019 1080.949951 66.340759 1087.410034 71.790314 1362.25 86.169281 1257.099976 96.489098 1335.579956 121.065063 38595.78125 130.065536 2458.98999 143.071045 3308.639893 148.075516 2642.050049 162.091049 4674.290039 164.070312 2325.300049 186.090927 6093.259766 190.085678 7873.299805 193.086121 5513.259766 210.112122 3857.77002 220.132965 2963.790039 232.096741 7175.359863 236.126999 2910.149902 248.162979 2140.580078 292.154144 41522.039062 304.220306 1482.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016275041 PEPMASS=323.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H26N2O4/c1-4-5-6-9-15(20)18-13(11-12(2)3)16(21)19-10-7-8-14(19)17(22)23/h1,12-14H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t13-,14-/m0/s1 INCHIAUX=YYVJZKDELJTFHE-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275041 SCANS=2179 64.680923 1176.280029 69.034393 16394.199219 83.257156 1484.01001 91.054764 2675.52002 93.07045 5482.069824 95.049683 1892.859985 103.05481 3436.540039 110.967911 1546.930054 114.09166 1241.579956 121.065086 101460.8125 144.080383 2062.120117 149.096344 4570.899902 153.548019 1445.599976 168.08046 2325.23999 186.091309 27403.960938 193.085876 7706.049805 206.117722 14720.019531 208.097534 1427.310059 211.306458 1750.329956 215.432266 1577.160034 234.149307 13565.160156 250.107285 25859.070312 278.138702 141445.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016275042 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-12(17(24)25)6-7-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CPWICNQKRQJXCG-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275042 SCANS=2180 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016275043 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-12(17(24)25)6-7-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CPWICNQKRQJXCG-SPOOISQMSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275043 SCANS=2181 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016275044 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_201.mzML:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275044 SCANS=2182 61.6614 1327.540039 71.086311 35508.640625 84.531738 1282.959961 91.054977 8260.950195 93.070427 21677.710938 95.049767 4422.810059 99.081009 9205.419922 101.926682 1458.27002 103.054604 12369.230469 105.564949 1417.069946 107.929573 1394.439941 107.936943 1411.910034 116.107071 2604.830078 120.08065 1699.949951 121.065033 321575.40625 138.091324 31383.830078 138.371658 1620.880005 142.12262 2478.689941 149.096054 14605.099609 182.080826 4875.370117 193.085907 69220.796875 210.112396 83229.15625 236.164093 16198.349609 264.195526 35508.121094 280.154053 25869.300781 308.185394 273673.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016275045 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_201.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275045 SCANS=2183 51.60384 1251.550049 52.29414 1145.48999 60.92939 1369.969971 71.086311 10064.200195 91.05481 9187.599609 93.070511 22844.230469 95.049698 4536.640137 99.080971 10761.679688 99.086449 1804.660034 103.054581 12523.05957 108.880043 1612.469971 116.107269 3323.899902 118.756142 1392.050049 121.065086 368694.71875 138.091522 31430.009766 142.122696 1672.949951 144.138275 2105.610107 149.096176 19395.800781 165.054398 3009.030029 182.081436 6561.580078 193.085983 78529.96875 209.695435 1636.680054 210.112503 76067.5 210.132629 3619.389893 236.164673 17327.699219 261.968018 1465.810059 264.195465 41816.160156 280.154205 29020.910156 308.185486 235328.921875 325.247223 5743.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016275046 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275046 SCANS=2184 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016275047 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275047 SCANS=2185 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016275048 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_201.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275048 SCANS=2186 50.3563 1049.290039 55.797249 1119.01001 56.050308 1989.060059 58.0658 1581.439941 70.065918 12316.200195 72.081444 3670.350098 74.024307 6756.919922 84.081329 2875.090088 85.116364 1318.670044 86.096848 4747.930176 97.065483 2688.340088 98.060387 3348.060059 98.096764 6484.560059 100.112373 1567.48999 102.055344 12971.849609 108.081161 1461.920044 110.096893 29866.490234 114.055183 3727.919922 116.070923 30056.890625 128.070816 3738.389893 128.107132 4903.439941 140.618515 1477.689941 142.086334 40508.300781 142.097244 2636.040039 144.10199 51290.511719 145.133667 8755.620117 146.044388 3854.219971 153.102219 20939.060547 154.086533 2997.969971 170.153381 3961.030029 174.075577 2475.929932 179.081558 9208.429688 181.133652 2426.129883 182.117477 12505.05957 192.311646 1338.849976 197.092316 4385.939941 199.144653 11288.719727 225.123291 35395.0 225.157806 2457.26001 240.231781 3672.419922 271.165192 75115.117188 271.238586 3756.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016275049 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_201.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275049 SCANS=2187 70.065941 130661.703125 74.024361 3837.030029 77.996048 1331.380005 86.096863 2726.219971 90.055458 7880.589844 91.058907 2828.540039 102.128166 1837.630005 111.833214 1398.170044 112.112541 2315.27002 116.070953 586415.4375 122.027046 6732.680176 130.065125 2171.919922 140.670807 1376.52002 151.98349 6069.620117 157.812515 1602.5 172.060776 1793.060059 232.026138 2424.530029 245.150085 1480.119995 273.003693 1907.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016275050 PEPMASS=465.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-aspartic acid_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C25H40N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(25(32)33)19-23(29)26-20(2)24(30)31/h7-8,10-11,13-14,20-21H,3-6,9,12,15-19H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/b8-7-,11-10-,14-13-/t20-,21-/m0/s1 INCHIAUX=GNIBGYXRPDXDEO-MMBJSISLSA-N PUBMED=AP_201.mzML:scan:2210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275050 SCANS=2188 55.018631 4564.72998 61.700142 1681.369995 68.128258 1503.609985 71.32251 1585.869995 72.04512 3579.310059 82.236969 1530.599976 87.341858 1555.599976 88.112869 2226.879883 89.503067 1577.420044 89.952652 1674.050049 97.065231 22783.720703 106.26358 1540.459961 114.091713 21722.720703 145.247284 2053.790039 160.048828 1672.219971 172.0224 1646.339966 174.295853 1875.790039 184.16951 340203.28125 199.061996 1839.76001 407.048767 1802.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016275051 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(15-11(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=GFMDONDCJDOUJO-AGROOBSYSA-N PUBMED=AP_201.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275051 SCANS=2189 55.81398 1061.72998 71.049942 35773.960938 73.339653 1215.160034 73.38549 1309.23999 74.024246 3775.360107 76.596527 1081.670044 84.081268 2378.189941 90.977257 13375.400391 93.69828 1309.26001 93.948143 1349.050049 98.061081 1189.939941 99.079681 1343.660034 101.071358 5944.669922 102.055412 15810.950195 114.055 1171.22998 116.072983 1177.030029 121.446327 1381.900024 126.091652 1900.369995 129.102798 1423.099976 130.086472 12560.080078 136.785645 1364.079956 137.956711 1478.22998 141.838074 1355.290039 145.061325 1594.780029 153.102264 32321.419922 159.863937 1407.969971 169.412369 1213.459961 171.112518 14400.540039 171.858002 1301.369995 172.096695 2774.610107 197.092194 8421.200195 200.126495 1700.439941 211.144394 1506.47998 212.146454 4448.799805 215.102432 7338.419922 220.933731 4239.740234 243.13385 30320.300781 248.392609 1404.099976 271.164978 3608.949951 277.315796 1637.939941 288.761902 1417.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016275052 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_201.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275052 SCANS=2190 50.466549 1240.300049 55.018749 3062.939941 56.365608 1107.369995 60.089989 1189.089966 66.17099 1244.890015 82.130379 1534.829956 84.960487 1657.849976 87.0448 10946.330078 90.977226 2006.890015 94.065514 1590.829956 106.065071 1666.219971 115.039398 12332.519531 115.075867 6162.899902 118.06488 1641.540039 120.044746 20493.960938 121.065018 3474.199951 130.065323 38864.949219 130.074707 3258.850098 133.049759 1904.109985 143.070343 58053.070312 144.044312 3770.209961 144.080841 23523.599609 146.059845 1438.719971 148.075729 89928.15625 154.065414 1771.160034 158.060074 59270.011719 162.091278 72631.9375 172.075577 42882.988281 176.070572 2094.820068 190.086334 72709.65625 200.070587 50277.050781 200.08963 1866.670044 218.081146 138358.78125 236.126923 6615.109863 236.163879 2354.959961 246.112915 6762.240234 253.115265 2025.52002 256.708679 1414.75 279.494019 1609.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016275053 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-13(21)9-8-12(18)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-,11?,12-,14-/m0/s1 INCHIAUX=ALKVKDSZTGSIJA-XVXXKJFYSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275053 SCANS=2191 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016275054 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-13(21)9-8-12(18)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-,11?,12-,14-/m0/s1 INCHIAUX=ALKVKDSZTGSIJA-XVXXKJFYSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275054 SCANS=2192 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016275055 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-27(23-21-22-25-32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=XBCBPHBXHFVERD-NSOVKSMOSA-N PUBMED=AP_201.mzML:scan:3296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275055 SCANS=2193 53.73151 1518.800049 60.269379 1463.109985 64.921204 1706.150024 68.008179 1713.650024 85.896187 1794.0 98.962936 1774.079956 107.527763 1799.810059 112.750481 1707.410034 113.071426 4683.339844 144.080795 5319.220215 144.356293 2079.889893 150.431381 1675.77002 155.117508 8911.719727 198.123703 48518.648438 215.5578 1728.900024 226.032959 3242.26001 244.166702 4427.149902 324.325287 10094.830078 434.315033 2294.040039 510.427338 4632.970215 556.447937 2556.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016275056 PEPMASS=589.457 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)36-31(26-28(2)3)34(40)37-32(35(41)42)27-29-22-24-30(38)25-23-29/h22-25,28,31-32,38H,4-21,26-27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=XUEBXQGUUGSRKP-ACHIHNKUSA-N PUBMED=AP_201.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275056 SCANS=2194 53.42112 2838.840088 60.659611 2253.719971 70.384178 2143.719971 71.086418 9836.089844 83.501778 2260.649902 88.112694 121526.007812 91.054787 3365.98999 93.070824 3970.080078 95.086258 7666.680176 98.791618 2415.659912 101.463402 2800.590088 102.165077 2334.530029 104.013527 2460.580078 105.070702 6051.430176 107.086327 5857.319824 109.101479 4796.22998 117.09127 6093.100098 119.086243 8188.379883 121.101807 8853.330078 131.085663 4401.27002 133.101532 4049.620117 135.117096 3179.800049 145.101624 10413.610352 146.036789 2477.959961 147.117584 8533.969727 149.095978 4226.439941 151.486389 2613.610107 155.084839 3602.659912 157.102386 3324.689941 159.117264 11158.019531 163.11142 18059.519531 169.101868 3793.360107 170.153931 23971.310547 171.11676 6755.450195 173.134705 3372.560059 183.117203 5671.209961 184.170074 3480.340088 185.13298 8970.099609 185.225769 2799.169922 195.117462 11875.519531 197.133133 11481.5 199.148697 5320.830078 200.163757 2788.72998 204.049164 2659.429932 209.132858 4477.549805 211.148529 9662.230469 213.128067 3177.370117 213.163864 3732.889893 215.143082 4159.759766 223.148865 6479.720215 227.14296 3629.23999 227.179565 2907.47998 229.158905 4753.450195 235.147675 3531.25 236.201385 7283.410156 237.165039 7233.160156 241.119843 3527.51001 241.517212 3111.120117 243.137787 5350.339844 249.164795 3741.719971 250.215164 20577.390625 255.174362 6061.069824 279.176025 4410.779785 291.210968 5452.540039 305.22583 29397.679688 309.222137 3094.590088 323.236847 28953.310547 333.221344 22630.179688 351.231567 55955.378906 369.242767 13847.650391 420.325623 5770.620117 438.34024 15604.679688 456.290863 2357.080078 456.346863 147550.75 572.430603 224957.4375 589.384644 3565.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016275057 PEPMASS=455.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(29)27-22(2)25(30)28-23(3)26(31)32/h22-23H,4-21H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=WCQTZCQCZUOMPI-GOTSBHOMSA-N PUBMED=AP_201.mzML:scan:3012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275057 SCANS=2195 55.05518 1935.209961 65.445419 1342.709961 67.054817 2840.530029 69.070686 9743.049805 72.051292 1370.76001 72.08136 3133.149902 74.644707 1332.180054 79.054848 1768.5 81.070374 3137.659912 83.086357 2380.439941 83.754883 2021.880005 84.081688 2672.969971 86.088676 1681.810059 86.097099 5666.22998 88.076309 1553.660034 88.112244 1766.829956 89.060204 6714.649902 91.054916 2238.76001 95.086143 5940.870117 96.925484 1653.449951 97.101517 2300.550049 107.086014 2055.560059 109.101646 6564.350098 112.076233 15546.280273 121.065041 5503.669922 121.101112 2512.330078 129.093018 3197.120117 129.102402 51557.03125 133.086227 4030.449951 137.135056 1938.689941 144.080978 21668.599609 144.775925 1817.579956 154.122238 3199.780029 155.126953 1899.579956 156.138626 4176.069824 171.149048 4240.700195 172.152496 2029.130005 173.164993 2924.889893 175.144302 4137.850098 186.182281 1733.780029 195.12291 6660.850098 197.127563 1959.449951 214.216141 13060.509766 225.159256 1791.579956 242.247559 3375.409912 245.225861 2970.330078 336.325104 3827.27002 339.065826 1717.030029 347.031006 1831.410034 353.352417 3604.169922 363.29892 2422.620117 391.33139 65845.65625 396.419067 5230.279785 437.409119 8138.490234 455.276123 5835.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016275058 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-proline (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H26N2O4/c1-4-5-8-14(19)17-12(10-11(2)3)15(20)18-9-6-7-13(18)16(21)22/h4,11-13H,1,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=DBVSYMIZWQQBSA-STQMWFEESA-N PUBMED=AP_201.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275058 SCANS=2196 57.070889 5607.209961 62.475868 1277.599976 65.488098 1331.939941 85.065567 8154.950195 93.070663 1804.439941 95.275421 1346.609985 100.832138 1703.439941 121.064972 82462.15625 135.044098 15179.679688 137.489685 1304.75 144.08078 6744.830078 161.095657 13606.889648 164.07048 97638.023438 209.117661 5418.200195 224.165131 3235.389893 237.111649 7171.379883 248.127899 109135.398438 262.14444 1708.949951 266.138885 2090.600098 270.301147 1409.209961 282.195984 1718.72998 311.16626 4719.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016275059 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(20-15(22)8-7-12(3)21)16(23)19-9-5-4-6-13(18)17(24)25/h11,13-14H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=ZKIZPIBHYJZJCL-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275059 SCANS=2197 50.49696 1171.650024 51.76305 1234.430054 69.030807 2019.050049 69.034286 14330.320312 73.559486 1313.569946 76.621277 1316.109985 98.060371 2719.889893 102.055519 4941.330078 102.416397 1477.599976 113.07135 11492.459961 130.086411 4468.419922 140.106995 16240.44043 149.212814 1729.410034 155.10527 1633.890015 155.11795 31141.320312 180.112991 8519.530273 222.160217 6370.370117 227.138962 18567.289062 227.158966 2250.350098 240.170761 2799.550049 266.14978 25160.890625 312.192017 33580.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016275060 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(20-15(22)8-7-12(3)21)16(23)19-9-5-4-6-13(18)17(24)25/h11,13-14H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=ZKIZPIBHYJZJCL-KBPBESRZSA-N PUBMED=AP_201.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275060 SCANS=2198 51.738201 1261.300049 53.665409 1116.949951 67.531013 1164.540039 69.030907 2250.719971 69.034317 29558.769531 69.205811 1568.670044 72.224159 1772.160034 86.728638 1535.819946 98.060448 5549.120117 100.765488 1380.849976 102.055527 1392.410034 113.071098 2867.97998 115.441132 1626.849976 115.451187 1678.719971 116.070877 1681.040039 118.909592 1480.599976 126.091476 45568.109375 144.102829 2273.189941 155.11763 6786.339844 169.097412 2521.080078 198.123871 12403.860352 199.109711 1653.550049 210.124069 4963.509766 227.139206 3527.050049 228.695419 1742.209961 266.14978 83373.226562 273.180756 2320.459961 312.19162 32406.150391 322.824219 1590.469971 378.835083 1458.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016275061 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)C(=N)N INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)19(14(16)17)5-3-4-9(15)12(21)18-10(7-24)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H3,16,17)(H,18,21)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=MYLAZJTZORNNLQ-UWVGGRQHSA-N PUBMED=AP_201.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275061 SCANS=2199 50.404049 1429.98999 55.055141 23044.669922 55.057598 2572.330078 56.01421 3621.560059 56.0504 2653.689941 58.5299 1472.530029 69.034309 9698.219727 70.06588 8063.680176 72.081543 3503.75 74.024483 15807.889648 77.663147 1883.560059 80.456642 1627.550049 84.081421 8012.240234 98.060547 369591.40625 101.071388 6067.319824 102.055412 61960.621094 110.096619 2647.350098 112.112701 2206.709961 113.071251 65215.519531 114.05526 6223.919922 115.055107 1789.300049 116.070877 13362.639648 117.058151 2893.439941 127.086441 10528.400391 128.07077 7821.189941 130.065308 17768.150391 130.086319 53616.359375 132.081009 3864.840088 144.081146 8942.580078 144.101929 19412.240234 153.10202 5548.459961 154.134308 4621.160156 155.070694 3727.199951 155.104965 3422.699951 155.117798 72639.632812 156.101822 9249.860352 158.096649 6340.859863 160.075714 138249.125 167.073303 2751.840088 168.080933 14237.660156 177.1017 10218.019531 180.113403 4706.810059 181.097687 2563.659912 186.091339 131824.328125 198.104126 2905.929932 198.109818 3413.73999 198.123657 208054.28125 199.107605 22638.390625 224.102875 219878.5625 226.154999 20027.490234 227.138779 39831.140625 232.075729 2080.330078 242.113358 87196.328125 250.086075 2231.790039 254.680939 1726.689941 270.144623 719374.25 316.186615 22332.949219 362.185425 3627.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016275062 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_201.mzML:scan:2192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275062 SCANS=2200 51.024052 7504.370117 51.30106 6450.419922 53.03941 13055.929688 55.018871 5843.029785 73.630013 5330.439941 77.039047 32259.710938 78.199944 6416.319824 91.054817 324889.125 93.070427 741580.8125 95.049667 110172.140625 95.055267 4846.290039 102.046608 7445.330078 103.054649 413958.25 105.044937 39568.140625 105.069977 11914.370117 107.049347 9889.099609 109.887894 5371.450195 112.737747 6509.75 117.656898 7154.319824 118.065247 11264.799805 119.049393 53138.589844 120.056801 11156.049805 121.065041 10457212.0 131.085724 6898.069824 135.043823 52966.25 136.076355 13932.990234 146.059982 199666.703125 147.044586 51834.699219 149.096115 556397.8125 162.714127 7197.810059 163.062897 17676.080078 163.075424 12029.80957 164.070511 4470279.5 165.05452 234335.65625 174.091324 22664.25 192.101791 414210.78125 193.085907 1223074.625 208.060364 758216.0 226.071625 30480.630859 236.091599 7324721.5 238.142975 11829.660156 254.101761 33734.710938 282.133606 173742.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016275063 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_201.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275063 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275063 SCANS=2201 56.0504 77952.179688 57.509369 1352.359985 60.045429 1397.900024 61.011539 44373.570312 64.647827 1329.660034 71.376381 1497.939941 72.081512 2889.139893 74.024406 6915.709961 74.060928 8090.959961 79.545799 1275.930054 81.317833 1700.339966 84.045128 6246.549805 84.08152 3876.070068 85.029007 3760.75 86.096733 2243.600098 87.026901 16993.439453 102.055443 64539.601562 104.053307 357878.90625 105.001228 1626.77002 105.037323 3239.209961 112.03978 2425.409912 112.112488 2984.320068 119.989326 1517.579956 133.031891 409091.15625 138.101624 1660.900024 140.034515 5916.049805 145.097092 3877.090088 150.05838 801223.125 152.101227 7304.399902 152.990448 1805.420044 158.04454 8711.290039 168.058914 3540.639893 186.069092 4583.049805 202.075745 1923.98999 219.103699 1884.699951 256.050049 2103.580078 307.165466 2842.25 307.267548 2283.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016275064 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_201.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275064 SCANS=2202 51.691078 1090.439941 51.98716 1285.640015 69.070686 23492.060547 72.081451 1281.180054 75.168533 1257.51001 84.045128 5382.839844 86.097076 530666.25 101.089897 1450.26001 112.039787 4278.799805 129.747406 1675.930054 130.050156 2099.050049 132.10202 560796.8125 140.034119 16404.560547 158.044876 33708.308594 218.091263 2940.350098 289.199615 1909.839966 309.110565 1657.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016275065 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_230.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275065 SCANS=2203 52.26466 1466.569946 61.232609 1312.689941 62.78944 1564.98999 64.702652 1502.01001 64.946571 1358.469971 65.492104 1367.01001 67.6017 1470.72998 77.039398 2193.129883 79.950462 1437.030029 84.044853 2549.300049 84.081329 9913.040039 91.054787 92932.039062 95.04966 36434.070312 95.059837 1794.359985 98.517632 1489.920044 103.054527 4875.180176 107.0495 7740.149902 108.08046 2004.209961 109.065117 3136.560059 116.96656 9839.349609 118.065308 4741.72998 119.0494 192476.546875 121.065147 7947.799805 123.044243 284082.65625 136.075745 884319.6875 137.059433 4494.97998 137.98909 2164.780029 139.981979 5464.52002 141.997833 5679.859863 144.065613 7424.680176 147.044067 143545.40625 153.99823 4067.540039 165.054642 727469.6875 172.00827 152695.78125 173.988144 4658.959961 178.56546 1626.23999 182.081207 531700.8125 186.024002 3144.370117 186.995407 3006.810059 200.00322 137551.421875 219.278595 1466.48999 223.019104 4573.879883 224.325668 1565.849976 237.099213 2209.439941 237.123245 34055.769531 255.045349 7308.160156 255.133224 10362.490234 258.67041 1720.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016275066 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275066 SCANS=2204 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275067 PEPMASS=530.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-cysteine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C27H51N3O5S/c1-2-3-4-11-16-22(31)17-12-9-7-5-6-8-10-13-19-25(32)30-24(21-36)26(33)29-20-15-14-18-23(28)27(34)35/h9,12,22-24,31,36H,2-8,10-11,13-21,28H2,1H3,(H,29,33)(H,30,32)(H,34,35)/b12-9-/t22-,23+,24+/m1/s1 INCHIAUX=ZDCQUUUFVPDCAW-UIVMFUHVSA-N PUBMED=AP_230.mzML:scan:2596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275067 SCANS=2205 64.687759 1691.25 78.388527 1759.390015 81.070541 3956.25 88.714958 1901.52002 91.055038 2562.429932 93.070427 4098.850098 95.060997 20833.990234 95.085876 4535.77002 101.484169 2047.01001 105.070374 5484.509766 107.085602 5868.149902 109.101593 4547.290039 112.08728 8512.700195 119.085663 5968.660156 121.101433 4962.310059 123.092194 6976.930176 131.085571 3576.689941 133.10141 4354.350098 135.116394 2615.27002 145.101059 6820.839844 147.117172 3878.540039 149.132629 8902.089844 155.081924 2423.330078 156.077042 5907.330078 159.117096 6000.830078 167.081467 25065.599609 170.38652 2001.469971 173.132553 4637.149902 175.14772 10031.379883 184.107864 50154.140625 187.148499 4060.75 189.164032 2638.689941 201.163757 6514.930176 213.163559 3703.47998 215.17984 4007.659912 227.179932 4904.02002 241.193573 2228.25 254.058609 2632.0 283.241638 19812.839844 301.249359 2131.840088 440.334229 2629.850098 494.336761 3022.629883 512.349426 8300.679688 530.358826 117333.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016275068 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)17-9-12(18)16-8-5-4-7-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=PUZGDSUUQOGHHM-DTIOYNMSSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275068 SCANS=2206 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275069 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275069 SCANS=2207 57.007259 1075.280029 59.982922 1177.589966 70.065903 52923.210938 72.081413 1130.469971 84.866287 1257.76001 84.942192 1155.689941 86.637947 1316.699951 90.055557 9343.150391 91.058693 1372.469971 101.773697 1220.459961 112.112694 3290.179932 116.070908 228478.5 118.08606 1806.150024 122.027283 3502.219971 134.805054 1450.619995 151.983673 4676.430176 156.076385 1241.439941 163.637527 1402.069946 222.02948 1401.359985 228.158096 2223.48999 249.479538 1391.119995 250.953171 1396.640015 256.264679 1824.170044 273.163422 1751.160034 293.35434 1540.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016275070 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275070 SCANS=2208 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275071 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_230.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275071 SCANS=2209 56.965611 4751.77002 60.738541 1068.959961 69.070587 2495.389893 84.044907 1293.949951 84.960297 13439.410156 86.097061 150122.75 92.547829 2584.360107 102.970573 4885.290039 112.039413 1595.300049 120.981087 3691.629883 132.10199 173450.296875 140.033997 7659.040039 141.714127 1379.079956 148.027786 1454.560059 158.044861 14263.650391 160.064621 6181.140137 161.046677 4350.75 176.022583 5054.419922 178.074707 2358.48999 188.05986 5082.200195 189.043091 6277.27002 206.069611 8454.240234 207.054047 6813.77002 216.054199 11518.169922 224.080307 19172.939453 234.06485 39315.621094 234.086121 1337.219971 252.074402 4352.27002 261.112213 7501.009766 279.121979 2182.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275072 PEPMASS=523.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h6-7,9-10,12-13,16-18,21-22,28-29H,2-5,8,11,14-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=GCSHYOKDAFRGKU-KIJFEONQSA-N PUBMED=AP_230.mzML:scan:2765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275072 SCANS=2210 53.759418 1522.930054 76.274513 1576.869995 81.070633 3715.469971 93.070427 5552.080078 95.086273 5385.109863 104.656326 1844.359985 105.070641 6443.759766 107.086121 5941.049805 109.101669 3894.030029 119.085983 7955.359863 121.101807 5599.350098 123.11731 1958.930054 131.085556 4395.359863 132.081421 2822.340088 133.101349 7581.259766 135.116486 3379.560059 145.101685 6695.810059 147.117264 7329.180176 149.132431 17510.349609 159.067917 8146.209961 159.116577 6336.200195 160.075668 126618.117188 161.132797 3974.929932 163.148575 2663.909912 173.13269 6668.379883 175.147934 18108.259766 177.102158 31197.800781 185.13266 2213.449951 185.653503 2112.0 186.580704 1843.810059 187.148666 7969.240234 189.163864 3533.320068 201.162323 9875.75 208.940155 1936.030029 213.164185 4700.689941 215.160706 2557.290039 215.180344 8609.75 227.179733 8812.69043 241.195114 3495.449951 255.210999 7241.819824 283.241913 51475.050781 301.252167 11497.389648 409.23233 3187.159912 477.21936 4208.910156 487.331818 23966.240234 505.341797 29455.179688 523.354004 19516.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016275073 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275073 SCANS=2211 57.007259 1075.280029 59.982922 1177.589966 70.065903 52923.210938 72.081413 1130.469971 84.866287 1257.76001 84.942192 1155.689941 86.637947 1316.699951 90.055557 9343.150391 91.058693 1372.469971 101.773697 1220.459961 112.112694 3290.179932 116.070908 228478.5 118.08606 1806.150024 122.027283 3502.219971 134.805054 1450.619995 151.983673 4676.430176 156.076385 1241.439941 163.637527 1402.069946 222.02948 1401.359985 228.158096 2223.48999 249.479538 1391.119995 250.953171 1396.640015 256.264679 1824.170044 273.163422 1751.160034 293.35434 1540.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016275074 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275074 SCANS=2212 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275075 PEPMASS=556.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-tryptophan_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C33H53N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(37)35-29(32(38)36-30(33(39)40)22-25(2)3)23-26-24-34-28-20-18-17-19-27(26)28/h17-20,24-25,29-30,34H,4-16,21-23H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/t29-,30-/m0/s1 INCHIAUX=JPGXWRKDGAVWOR-KYJUHHDHSA-N PUBMED=AP_230.mzML:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275075 SCANS=2213 50.524132 1951.540039 59.143181 2232.679932 71.086288 37376.320312 71.089897 3272.790039 79.054947 4837.459961 81.070793 12874.179688 83.061012 7093.939941 83.086159 3220.97998 85.867416 1921.839966 91.054939 6009.189941 93.070457 19732.509766 95.060944 490447.9375 95.085907 17466.650391 99.081017 5410.149902 105.07029 23146.060547 107.086037 17883.839844 109.101486 10706.200195 111.659561 2694.72998 112.087303 421725.75 117.071136 2499.169922 119.085716 21759.259766 121.10144 16857.789062 123.117188 2635.780029 124.216782 2713.449951 131.085617 12800.320312 133.101395 26043.220703 135.11705 11515.410156 145.101486 17510.759766 147.116928 18432.480469 147.875031 2921.969971 149.132568 52150.160156 157.100998 6968.180176 159.11676 19389.759766 161.132385 8235.5 163.147919 15762.200195 171.116684 4934.580078 173.132584 17403.800781 175.148102 53294.46875 185.132645 6652.680176 187.147995 17080.980469 189.164078 11393.0 192.149536 122359.398438 199.148087 6066.100098 200.157532 2415.949951 201.164062 21953.609375 210.160065 1952879.5 213.163498 11412.709961 215.17894 13846.209961 227.178955 21164.910156 239.18042 4040.469971 241.195953 9476.19043 283.242004 120508.96875 301.252167 13279.209961 416.132263 2905.409912 422.315735 11945.19043 440.326508 27795.279297 538.394897 5512.169922 556.30249 15834.120117 556.410522 100506.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016275076 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-14(18(27)28)8-5-10-22-19(20)21/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=WBWLTXHCQMSSHK-GJZGRUSLSA-N PUBMED=AP_230.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275076 SCANS=2214 56.725449 1253.180054 64.027077 1454.030029 68.532043 1539.050049 69.034241 11199.589844 73.065376 2188.040039 79.181648 1387.73999 87.044563 5441.680176 89.060364 2105.840088 93.106071 1578.280029 102.077927 1567.97998 106.860497 1615.079956 115.075394 3388.560059 133.085587 4125.359863 147.187637 1598.48999 149.023636 1490.459961 155.070251 7315.100098 159.347733 1599.719971 204.439316 1515.329956 219.122406 2178.23999 321.121155 3539.280029 390.214172 6016.990234 408.225433 68651.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016275077 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_230.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275077 SCANS=2215 50.555038 1372.869995 53.704529 1363.310059 65.039253 1916.089966 71.04969 6740.870117 84.776283 1617.680054 89.038818 8860.469727 89.060402 2152.449951 92.050072 3295.209961 95.049507 2416.040039 95.060806 13031.799805 96.064041 4134.810059 98.0606 9327.389648 99.038353 3008.090088 99.044479 38573.789062 112.087173 8446.320312 113.089882 2025.660034 116.049683 11893.860352 116.070961 24326.259766 118.0653 14999.790039 132.044662 1940.099976 134.060028 9053.919922 144.044403 156333.875 149.047089 3660.580078 162.054718 26336.029297 188.034149 689462.0 202.084229 2018.400024 206.044022 3948.790039 216.06543 517663.46875 229.060379 2393.75 234.075943 123382.117188 258.11261 2943.850098 265.210754 5061.379883 270.026703 2056.939941 349.155945 2217.47998 349.201569 2169.610107 349.246002 11239.639648 349.318634 26283.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016275078 PEPMASS=530.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-lysine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C27H51N3O5S/c1-2-3-4-11-16-22(31)17-12-9-7-5-6-8-10-13-19-25(32)29-23(18-14-15-20-28)26(33)30-24(21-36)27(34)35/h9,12,22-24,31,36H,2-8,10-11,13-21,28H2,1H3,(H,29,32)(H,30,33)(H,34,35)/b12-9-/t22-,23+,24+/m1/s1 INCHIAUX=ZELPMCPQBMYHFF-UIVMFUHVSA-N PUBMED=AP_230.mzML:scan:2596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275078 SCANS=2216 64.687759 1691.25 78.388527 1759.390015 81.070541 3956.25 88.714958 1901.52002 91.055038 2562.429932 93.070427 4098.850098 95.060997 20833.990234 95.085876 4535.77002 101.484169 2047.01001 105.070374 5484.509766 107.085602 5868.149902 109.101593 4547.290039 112.08728 8512.700195 119.085663 5968.660156 121.101433 4962.310059 123.092194 6976.930176 131.085571 3576.689941 133.10141 4354.350098 135.116394 2615.27002 145.101059 6820.839844 147.117172 3878.540039 149.132629 8902.089844 155.081924 2423.330078 156.077042 5907.330078 159.117096 6000.830078 167.081467 25065.599609 170.38652 2001.469971 173.132553 4637.149902 175.14772 10031.379883 184.107864 50154.140625 187.148499 4060.75 189.164032 2638.689941 201.163757 6514.930176 213.163559 3703.47998 215.17984 4007.659912 227.179932 4904.02002 241.193573 2228.25 254.058609 2632.0 283.241638 19812.839844 301.249359 2131.840088 440.334229 2629.850098 494.336761 3022.629883 512.349426 8300.679688 530.358826 117333.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016275079 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-10-13(19)16-9-6-5-7-11(15)14(20)21/h11H,2-10,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t11-/m0/s1 INCHIAUX=JMWPJJANXOWDEL-NSHDSACASA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275079 SCANS=2217 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275080 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-9-6-5-7-11(15)14(21)17-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m0/s1 INCHIAUX=MCXVFSKTAOLDCB-NSHDSACASA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275080 SCANS=2218 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275081 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_230.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275081 SCANS=2219 55.05518 7424.859863 57.070789 25609.320312 58.322281 1265.530029 70.065903 17767.789062 71.049828 1773.310059 71.069359 2352.02002 80.376442 1526.430054 81.070457 2418.159912 83.086159 10995.429688 88.112801 4782.009766 89.60128 1775.420044 95.086037 1638.119995 98.984734 11927.519531 101.096497 22526.259766 106.369766 1560.329956 107.085564 1654.619995 112.882149 1504.969971 116.070923 49709.128906 116.995064 1628.98999 117.074471 11689.370117 124.999786 2956.860107 142.683777 1756.449951 143.010391 10239.419922 144.080734 38091.339844 149.02356 2785.070068 161.107651 2904.51001 168.418716 1699.339966 186.18631 2006.449951 189.839676 1561.079956 199.072952 62624.398438 214.217026 2868.060059 236.105591 1873.380005 243.099976 3542.889893 299.161438 19650.570312 340.944855 1619.180054 381.320099 26168.859375 399.15097 2827.52002 407.694611 1648.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016275082 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_230.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275082 SCANS=2220 55.05518 7424.859863 57.070789 25609.320312 58.322281 1265.530029 70.065903 17767.789062 71.049828 1773.310059 71.069359 2352.02002 80.376442 1526.430054 81.070457 2418.159912 83.086159 10995.429688 88.112801 4782.009766 89.60128 1775.420044 95.086037 1638.119995 98.984734 11927.519531 101.096497 22526.259766 106.369766 1560.329956 107.085564 1654.619995 112.882149 1504.969971 116.070923 49709.128906 116.995064 1628.98999 117.074471 11689.370117 124.999786 2956.860107 142.683777 1756.449951 143.010391 10239.419922 144.080734 38091.339844 149.02356 2785.070068 161.107651 2904.51001 168.418716 1699.339966 186.18631 2006.449951 189.839676 1561.079956 199.072952 62624.398438 214.217026 2868.060059 236.105591 1873.380005 243.099976 3542.889893 299.161438 19650.570312 340.944855 1619.180054 381.320099 26168.859375 399.15097 2827.52002 407.694611 1648.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016275083 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_230.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275083 SCANS=2221 51.02417 4144.47998 58.648159 2587.689941 59.976181 2451.719971 62.101479 2500.97998 65.039528 2886.429932 66.704918 2445.97998 77.038986 15932.0 79.054817 19850.630859 82.436111 2842.350098 91.054688 32661.980469 92.547859 3757.73999 93.070427 49491.890625 95.049629 15694.55957 103.054642 305337.03125 107.049477 89140.15625 118.065193 4110.209961 119.073563 4142.959961 120.081017 6524044.0 121.064743 5884.830078 131.049194 204570.109375 136.354126 3355.100098 148.075912 7156.950195 149.059769 169856.171875 166.086227 3707922.5 205.173645 3742.060059 215.241898 3759.189941 261.024872 3223.919922 293.005493 3316.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275084 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_230.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275084 SCANS=2222 52.474941 1113.050049 54.177299 1156.869995 59.282211 1656.869995 62.487141 1358.939941 68.97316 1550.780029 71.506393 1370.349976 78.574959 1307.180054 79.807587 1212.660034 92.546608 2378.179932 99.0448 3332.639893 120.081017 7899.399902 129.18399 1592.969971 143.105026 1424.359985 151.796432 1728.619995 166.086563 2498.699951 188.068222 110001.84375 279.737183 1547.079956 360.001678 1657.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016275085 PEPMASS=402.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-threonine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H39N3O5/c1-3-4-5-6-7-8-9-13-17(25)23-18(15(2)24)19(26)22-16(20(27)28)12-10-11-14-21/h15-16,18,24H,3-14,21H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)/t15-,16+,18+/m1/s1 INCHIAUX=NECDUKMVPZMBDT-RYRKJORJSA-N PUBMED=AP_230.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275085 SCANS=2223 53.46423 1376.72998 57.070801 2230.25 67.054863 4639.549805 69.070663 2760.320068 70.065964 3534.669922 71.086143 2133.290039 79.054909 2944.629883 81.07048 5945.680176 83.086166 3009.399902 85.997452 1395.040039 88.112701 20548.990234 91.054733 3156.23999 93.070381 5336.22998 95.086067 8147.240234 97.06498 2648.5 97.101639 2661.75 99.044456 1819.72998 105.070122 16919.769531 107.085609 4770.669922 109.101479 3531.040039 113.096497 1559.619995 119.085709 3629.340088 120.236763 1749.73999 121.06514 22056.5 121.101212 4139.290039 122.068161 6015.660156 122.096916 10251.280273 123.071297 3149.310059 123.117142 2231.159912 124.073227 1830.359985 125.097893 1768.23999 125.107391 6743.180176 133.102142 2273.22998 135.116928 3125.27002 138.091476 4627.399902 144.080338 2128.26001 146.098511 1701.050049 147.116318 1980.800049 156.080597 3656.02002 159.118134 1785.459961 170.154587 1678.890015 174.091187 3617.100098 175.148102 2053.709961 202.086288 8047.580078 239.237564 2064.120117 282.434021 1915.219971 330.93985 1860.560059 332.293518 2286.0 346.31012 1740.27002 364.320648 2533.080078 384.325134 10167.469727 402.299255 5946.359863 402.351959 8430.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016275086 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JJNLWUWCAVJZCR-ZZMAAMMKSA-N PUBMED=AP_230.mzML:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275086 SCANS=2224 50.267509 1488.25 57.070641 2567.830078 61.31213 1619.25 64.206306 1772.26001 66.801453 1936.329956 71.08596 2348.560059 82.801483 1991.170044 87.044662 5315.120117 89.06028 146622.875 90.063606 23305.619141 107.070557 12092.450195 108.073532 3044.889893 114.944969 1736.22998 130.086243 8258.379883 133.085922 154296.03125 134.089386 39218.519531 136.039581 1854.97998 137.373291 2047.390015 144.080765 85085.09375 151.096298 2237.139893 155.624405 1974.369995 161.106903 11975.580078 177.112015 46224.050781 178.115112 14704.290039 189.263199 2267.73999 195.123932 2181.149902 221.138107 3883.560059 239.148056 6875.569824 240.15239 3302.780029 283.172852 4607.580078 284.177307 5307.540039 313.975433 2246.560059 327.201263 33425.710938 328.20459 39712.570312 339.430481 2646.189941 411.302795 2540.590088 423.336548 7224.470215 527.425049 5981.330078 527.497009 5929.399902 547.263062 2331.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016275087 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_230.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275087 SCANS=2225 57.007259 1075.280029 59.982922 1177.589966 70.065903 52923.210938 72.081413 1130.469971 84.866287 1257.76001 84.942192 1155.689941 86.637947 1316.699951 90.055557 9343.150391 91.058693 1372.469971 101.773697 1220.459961 112.112694 3290.179932 116.070908 228478.5 118.08606 1806.150024 122.027283 3502.219971 134.805054 1450.619995 151.983673 4676.430176 156.076385 1241.439941 163.637527 1402.069946 222.02948 1401.359985 228.158096 2223.48999 249.479538 1391.119995 250.953171 1396.640015 256.264679 1824.170044 273.163422 1751.160034 293.35434 1540.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016275088 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275088 SCANS=2226 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275089 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275089 SCANS=2227 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275090 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275090 SCANS=2228 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275091 PEPMASS=295.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H22N2O4/c1-4-7-12(18)16-13(10(3)5-2)14(19)17-9-6-8-11(17)15(20)21/h10-11,13H,5-6,8-9H2,1-3H3,(H,16,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=UBXJPNMFPZTEFW-GVXVVHGQSA-N PUBMED=AP_230.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275091 SCANS=2229 51.220242 988.830017 57.897598 1028.900024 60.97393 1039.0 71.086113 4074.929932 74.956367 1138.030029 78.329971 1286.219971 86.097069 13085.150391 90.977203 13409.139648 99.080833 2134.199951 112.075783 3254.98999 117.104813 1293.430054 129.054886 1741.01001 130.065247 1742.300049 135.217896 1669.400024 148.075378 1703.959961 158.060089 1873.140015 158.964371 7479.759766 162.092163 1461.369995 180.137909 11591.450195 184.16954 10423.669922 190.086334 3188.850098 197.164749 21210.570312 200.071075 3104.98999 201.195831 6722.899902 201.604263 1475.209961 218.080521 5652.290039 248.854782 1337.01001 274.393646 1392.369995 295.238922 7429.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016275092 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-14(18(28)29)8-5-9-22-19(20)21/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=ZNTRYWBHEXFVDS-ZRNAQANOSA-N PUBMED=AP_230.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275092 SCANS=2230 56.725449 1253.180054 64.027077 1454.030029 68.532043 1539.050049 69.034241 11199.589844 73.065376 2188.040039 79.181648 1387.73999 87.044563 5441.680176 89.060364 2105.840088 93.106071 1578.280029 102.077927 1567.97998 106.860497 1615.079956 115.075394 3388.560059 133.085587 4125.359863 147.187637 1598.48999 149.023636 1490.459961 155.070251 7315.100098 159.347733 1599.719971 204.439316 1515.329956 219.122406 2178.23999 321.121155 3539.280029 390.214172 6016.990234 408.225433 68651.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016275093 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ZXBDGIHUKOUKSQ-LYDQXETESA-N PUBMED=AP_230.mzML:scan:3538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275093 SCANS=2231 58.08025 1920.27002 61.357559 2449.22998 63.015789 2159.110107 69.070457 2000.709961 72.044998 7469.240234 72.80928 2429.439941 74.91153 1838.75 81.070663 2234.340088 83.08622 2513.629883 88.112633 10982.639648 89.11602 2853.98999 92.552963 3183.939941 107.085823 2349.790039 114.091423 2772.439941 160.672806 1950.150024 274.823822 2162.540039 308.294373 55712.488281 350.34137 5397.149902 351.344696 15889.589844 352.347168 14735.589844 353.351257 7943.879883 426.323303 2427.919922 483.426941 2461.870117 545.620789 2739.620117 560.397766 2495.26001 575.010864 2598.98999 682.687683 2261.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016275094 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275094 SCANS=2232 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275095 PEPMASS=571.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-tryptophan_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(38)36-30(24-26-25-35-28-20-16-15-19-27(26)28)32(39)37-29(33(40)41)21-17-18-23-34/h15-16,19-20,25,29-30,35H,2-14,17-18,21-24,34H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=GMOHMJBAZFGCFL-KYJUHHDHSA-N PUBMED=AP_230.mzML:scan:2835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275095 SCANS=2233 53.88446 1818.920044 63.239231 1537.800049 71.244392 1681.02002 72.46843 1706.430054 74.546982 1757.130005 95.060806 12655.719727 100.572861 1784.780029 101.346283 1902.199951 103.160797 2115.22998 112.087433 27428.359375 125.657288 1789.76001 132.101486 2535.23999 138.067047 2270.439941 144.080399 2397.97998 147.11618 2977.820068 156.077011 11047.290039 240.53064 2005.22998 255.208984 2683.199951 275.829559 1955.930054 311.238892 2081.120117 401.877289 2092.449951 422.315674 9015.040039 440.32724 24168.640625 516.150146 2154.939941 571.421631 17461.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016275096 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275096 SCANS=2234 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275098 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275098 SCANS=2235 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275102 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C20H26N2O4/c1-4-5-7-12-17(23)22-18(14(2)3)19(24)21-16(20(25)26)13-15-10-8-6-9-11-15/h1,6,8-11,14,16,18H,5,7,12-13H2,2-3H3,(H,21,24)(H,22,23)(H,25,26)/t16-,18-/m0/s1 INCHIAUX=ODVKIZVYFCYERR-WMZOPIPTSA-N PUBMED=AP_230.mzML:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275102 SCANS=2236 58.272949 1275.660034 59.8596 1357.709961 71.086128 2480.23999 71.092842 1377.810059 73.481773 1387.339966 88.112701 45453.480469 103.212143 1538.930054 107.069427 1565.939941 107.132133 1439.170044 144.080566 11663.780273 145.064514 3434.48999 160.075409 4179.700195 162.091049 6244.450195 170.06012 2495.22998 172.075592 51065.871094 187.086548 7624.540039 188.095871 2037.430054 189.085098 1506.030029 189.102142 7188.379883 197.071014 2104.590088 200.053986 3727.449951 200.070801 51920.550781 215.081406 95446.65625 233.091034 2409.169922 243.075989 21743.460938 261.123962 11086.05957 287.174622 10778.509766 293.673859 1609.170044 330.181091 71259.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016275107 PEPMASS=297.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O5/c1-2-3-4-7-12(18)15-10(9-17)13(19)16-8-5-6-11(16)14(20)21/h1,10-11,17H,3-9H2,(H,15,18)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=PRHKIOWWRZDGQD-MNOVXSKESA-N PUBMED=AP_230.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275107 SCANS=2237 55.01897 23784.380859 55.88662 1885.400024 69.034218 9992.099609 69.220497 1835.050049 77.039467 3331.840088 90.034737 6999.75 92.547684 3547.800049 103.054649 5303.149902 114.157784 2133.629883 115.054108 3243.889893 118.064919 3829.040039 120.044746 14197.679688 128.049759 2718.669922 128.500732 1817.52002 130.065231 18744.419922 132.044449 16162.080078 132.053253 2647.22998 132.080994 12421.5 142.065186 14368.660156 144.08046 3168.26001 146.023575 230162.65625 146.059982 51745.25 156.044159 32026.839844 160.075745 27479.859375 162.054794 230251.15625 164.034424 5254.850098 170.046021 3710.169922 170.059875 59824.949219 174.054886 2754568.0 188.07045 520854.90625 198.055023 7954.790039 204.101288 2852.27002 216.065323 1044616.5625 226.498566 1949.76001 232.927765 3211.350098 234.075851 75010.546875 248.091446 670689.125 250.937546 3843.290039 256.263885 3440.330078 277.860535 1789.859985 297.156952 2928.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275110 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275110 SCANS=2238 53.842541 1083.689941 55.05497 2440.47998 66.187843 1210.199951 83.050003 2615.340088 87.998917 1320.27002 120.011612 6466.819824 120.995377 5107.72998 122.027222 9409.990234 128.070328 7305.470215 151.983276 6238.930176 153.999146 2775.080078 156.047821 5001.560059 156.064575 2302.719971 170.081085 1537.380005 172.427689 1708.430054 177.999161 2301.800049 202.053177 50597.339844 204.069031 10199.230469 237.587173 1346.97998 241.031128 8745.75 323.072662 3244.659912 337.026642 1489.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016275113 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275113 SCANS=2239 53.062691 1075.319946 53.822769 1198.569946 55.055161 8302.25 57.66151 1225.079956 63.642189 1188.73999 74.006798 1760.579956 76.021912 1239.819946 82.188164 1222.469971 83.045174 2026.430054 83.049828 37003.269531 83.261482 1335.040039 89.989906 1402.5 92.547493 1566.780029 105.001053 1398.47998 108.081047 2256.790039 115.605614 1697.219971 120.01104 1416.949951 120.995667 18288.150391 122.027443 6707.200195 152.070679 3973.879883 156.047607 3243.629883 170.081802 3207.699951 177.998459 1953.48999 202.053207 101277.1875 204.069351 7254.600098 310.475922 1636.619995 323.075012 2849.219971 323.245819 2414.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016275115 PEPMASS=493.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-isoleucine_L-threonine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C28H48N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32)29-25(22(3)6-2)27(33)30-26(23(4)31)28(34)35/h10-11,13-14,16-17,22-23,25-26,31H,5-9,12,15,18-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b11-10-,14-13-,17-16-/t22-,23+,25-,26-/m0/s1 INCHIAUX=DOAJGQGOPAYEPE-QEJAOBMASA-N PUBMED=AP_230.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275115 SCANS=2240 54.836769 1399.699951 56.77319 1548.920044 61.71022 1428.449951 61.981461 1414.119995 81.07029 2850.959961 84.081383 14317.849609 90.977142 3030.280029 92.553917 3874.22998 93.070221 2349.330078 95.086021 3550.969971 105.070259 4139.640137 107.085617 2351.850098 119.085297 2536.310059 121.101433 4274.310059 129.101883 2302.040039 130.08606 6676.209961 131.085159 1736.75 133.101349 2868.090088 135.11618 1985.439941 145.101135 2944.219971 147.112457 8545.660156 149.132263 5238.080078 159.117065 2289.679932 161.132095 3278.070068 166.441116 1907.5 173.132935 3902.969971 175.148117 6596.950195 187.148331 3189.48999 201.163651 4632.379883 205.12825 1971.800049 213.163208 2794.120117 215.179626 4358.529785 227.179855 3604.300049 255.210205 6806.600098 258.119446 4121.040039 258.146271 69588.84375 283.241302 21659.580078 288.921936 1864.040039 301.252258 3186.870117 311.234161 1780.150024 331.957245 2076.179932 394.312073 3266.860107 412.317261 1967.619995 425.418457 2093.22998 457.341522 21367.269531 475.289093 2572.25 475.35321 38354.390625 493.363037 22759.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016275117 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_230.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275117 SCANS=2241 52.26466 1466.569946 61.232609 1312.689941 62.78944 1564.98999 64.702652 1502.01001 64.946571 1358.469971 65.492104 1367.01001 67.6017 1470.72998 77.039398 2193.129883 79.950462 1437.030029 84.044853 2549.300049 84.081329 9913.040039 91.054787 92932.039062 95.04966 36434.070312 95.059837 1794.359985 98.517632 1489.920044 103.054527 4875.180176 107.0495 7740.149902 108.08046 2004.209961 109.065117 3136.560059 116.96656 9839.349609 118.065308 4741.72998 119.0494 192476.546875 121.065147 7947.799805 123.044243 284082.65625 136.075745 884319.6875 137.059433 4494.97998 137.98909 2164.780029 139.981979 5464.52002 141.997833 5679.859863 144.065613 7424.680176 147.044067 143545.40625 153.99823 4067.540039 165.054642 727469.6875 172.00827 152695.78125 173.988144 4658.959961 178.56546 1626.23999 182.081207 531700.8125 186.024002 3144.370117 186.995407 3006.810059 200.00322 137551.421875 219.278595 1466.48999 223.019104 4573.879883 224.325668 1565.849976 237.099213 2209.439941 237.123245 34055.769531 255.045349 7308.160156 255.133224 10362.490234 258.67041 1720.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016275118 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_230.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275118 SCANS=2242 52.421101 1330.75 56.050381 45864.839844 59.127281 1309.98999 61.01149 26745.990234 72.233681 1340.599976 74.024399 4953.5 74.0606 7278.350098 80.404602 1414.449951 84.045067 3273.379883 85.029114 2009.859985 86.096977 2007.189941 87.026802 11830.929688 96.810577 1473.849976 96.855782 1251.339966 102.055382 42884.570312 104.053253 227514.140625 104.854263 1480.050049 133.031815 260372.125 138.102661 2361.530029 140.033936 3370.699951 150.058319 552180.75 152.101395 14347.969727 158.044586 6178.509766 168.059387 8166.419922 186.069412 6043.990234 238.038437 1691.219971 256.049133 2502.320068 257.22287 1959.77002 307.163788 2262.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016275120 PEPMASS=376.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H26N2O4/c1-4-5-7-12-17(23)21-16(13-15-10-8-6-9-11-15)19(24)22-18(14(2)3)20(25)26/h1,6,8-11,14,16,18H,5,7,12-13H2,2-3H3,(H,21,23)(H,22,24)(H,25,26)/t16-,18-/m0/s1 INCHIAUX=BYWKJKOCSDFBJD-WMZOPIPTSA-N PUBMED=AP_230.mzML:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275120 SCANS=2243 58.272949 1275.660034 59.8596 1357.709961 71.086128 2480.23999 71.092842 1377.810059 73.481773 1387.339966 88.112701 45453.480469 103.212143 1538.930054 107.069427 1565.939941 107.132133 1439.170044 144.080566 11663.780273 145.064514 3434.48999 160.075409 4179.700195 162.091049 6244.450195 170.06012 2495.22998 172.075592 51065.871094 187.086548 7624.540039 188.095871 2037.430054 189.085098 1506.030029 189.102142 7188.379883 197.071014 2104.590088 200.053986 3727.449951 200.070801 51920.550781 215.081406 95446.65625 233.091034 2409.169922 243.075989 21743.460938 261.123962 11086.05957 287.174622 10778.509766 293.673859 1609.170044 330.181091 71259.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016275123 PEPMASS=571.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-lysine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(38)35-23-18-17-20-28(34)32(39)37-30(33(40)41)24-26-25-36-29-21-16-15-19-27(26)29/h15-16,19,21,25,28,30,36H,2-14,17-18,20,22-24,34H2,1H3,(H,35,38)(H,37,39)(H,40,41)/t28-,30-/m0/s1 INCHIAUX=HLTVNLLAFVHOBN-JDXGNMNLSA-N PUBMED=AP_230.mzML:scan:2835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275123 SCANS=2244 53.88446 1818.920044 63.239231 1537.800049 71.244392 1681.02002 72.46843 1706.430054 74.546982 1757.130005 95.060806 12655.719727 100.572861 1784.780029 101.346283 1902.199951 103.160797 2115.22998 112.087433 27428.359375 125.657288 1789.76001 132.101486 2535.23999 138.067047 2270.439941 144.080399 2397.97998 147.11618 2977.820068 156.077011 11047.290039 240.53064 2005.22998 255.208984 2683.199951 275.829559 1955.930054 311.238892 2081.120117 401.877289 2092.449951 422.315674 9015.040039 440.32724 24168.640625 516.150146 2154.939941 571.421631 17461.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016275126 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275126 SCANS=2245 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275129 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_230.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275129 SCANS=2246 53.039581 2120.590088 53.922531 1745.76001 55.169529 1622.609985 58.783489 1517.359985 65.039833 1926.130005 69.070763 12914.480469 74.006607 6686.620117 74.097092 1985.160034 77.039436 2143.320068 77.916893 2155.889893 86.097054 285014.75 87.084198 2024.859985 91.054787 109820.546875 92.017212 3894.860107 93.070351 2883.73999 95.049637 45992.898438 103.05468 7282.779785 107.0495 7161.97998 108.948936 1643.52002 109.064972 3897.449951 118.065437 6873.299805 119.049362 229550.328125 120.01178 10368.070312 121.064857 10021.700195 123.04422 357819.59375 125.64122 1882.349976 131.992996 2683.0 132.101974 239176.15625 135.066406 2129.97998 136.075714 1030539.125 137.059662 5043.009766 147.044037 172022.84375 148.04274 2928.629883 164.000961 7299.02002 165.054611 826667.9375 167.533081 1951.77002 177.99852 6001.660156 182.081146 756001.625 185.64679 1916.579956 192.032257 19874.160156 194.047897 4463.799805 222.684158 1771.369995 256.136078 2299.379883 267.045624 2654.340088 268.263306 9544.709961 305.091766 1939.180054 313.051514 2425.23999 313.320343 5248.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275132 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_230.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275132 SCANS=2247 51.02417 4144.47998 58.648159 2587.689941 59.976181 2451.719971 62.101479 2500.97998 65.039528 2886.429932 66.704918 2445.97998 77.038986 15932.0 79.054817 19850.630859 82.436111 2842.350098 91.054688 32661.980469 92.547859 3757.73999 93.070427 49491.890625 95.049629 15694.55957 103.054642 305337.03125 107.049477 89140.15625 118.065193 4110.209961 119.073563 4142.959961 120.081017 6524044.0 121.064743 5884.830078 131.049194 204570.109375 136.354126 3355.100098 148.075912 7156.950195 149.059769 169856.171875 166.086227 3707922.5 205.173645 3742.060059 215.241898 3759.189941 261.024872 3223.919922 293.005493 3316.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275135 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_230.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275135 SCANS=2248 52.474941 1113.050049 54.177299 1156.869995 59.282211 1656.869995 62.487141 1358.939941 68.97316 1550.780029 71.506393 1370.349976 78.574959 1307.180054 79.807587 1212.660034 92.546608 2378.179932 99.0448 3332.639893 120.081017 7899.399902 129.18399 1592.969971 143.105026 1424.359985 151.796432 1728.619995 166.086563 2498.699951 188.068222 110001.84375 279.737183 1547.079956 360.001678 1657.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016275138 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-9-13(19)17-11(14(20)21)6-4-5-7-15/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=QGWPBINYJBBEGP-DTIOYNMSSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275138 SCANS=2249 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275141 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275141 SCANS=2250 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275144 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275144 SCANS=2251 53.842541 1083.689941 55.05497 2440.47998 66.187843 1210.199951 83.050003 2615.340088 87.998917 1320.27002 120.011612 6466.819824 120.995377 5107.72998 122.027222 9409.990234 128.070328 7305.470215 151.983276 6238.930176 153.999146 2775.080078 156.047821 5001.560059 156.064575 2302.719971 170.081085 1537.380005 172.427689 1708.430054 177.999161 2301.800049 202.053177 50597.339844 204.069031 10199.230469 237.587173 1346.97998 241.031128 8745.75 323.072662 3244.659912 337.026642 1489.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016275147 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275147 SCANS=2252 53.062691 1075.319946 53.822769 1198.569946 55.055161 8302.25 57.66151 1225.079956 63.642189 1188.73999 74.006798 1760.579956 76.021912 1239.819946 82.188164 1222.469971 83.045174 2026.430054 83.049828 37003.269531 83.261482 1335.040039 89.989906 1402.5 92.547493 1566.780029 105.001053 1398.47998 108.081047 2256.790039 115.605614 1697.219971 120.01104 1416.949951 120.995667 18288.150391 122.027443 6707.200195 152.070679 3973.879883 156.047607 3243.629883 170.081802 3207.699951 177.998459 1953.48999 202.053207 101277.1875 204.069351 7254.600098 310.475922 1636.619995 323.075012 2849.219971 323.245819 2414.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016275150 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_230.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275150 SCANS=2253 51.922981 1085.640015 52.842499 1078.819946 53.679089 1118.47998 54.353249 1051.199951 56.050282 1074.23999 68.050217 1250.969971 70.065918 58996.21875 70.069801 2830.810059 72.746483 1089.98999 74.024193 1479.75 75.02681 1574.680054 77.295464 1155.97998 79.857948 1246.410034 80.228996 1283.680054 84.081253 1521.01001 84.292847 1236.589966 86.060501 2648.939941 90.055496 3507.550049 90.810623 1368.469971 92.554169 1214.530029 96.045197 2135.790039 97.42144 1219.130005 98.097023 11278.230469 100.544937 1217.660034 113.071289 47333.820312 114.055313 35598.761719 115.086777 2104.159912 138.091125 2407.22998 139.050415 8390.900391 141.06572 5312.830078 141.102539 3897.030029 142.086334 183723.328125 156.066269 1557.180054 166.053391 3623.659912 184.096649 14691.209961 185.091583 9279.419922 185.664001 1322.27002 187.107574 4819.25 193.402771 1344.47998 202.082565 1789.579956 213.086288 4705.919922 224.927841 1635.48999 231.097473 16819.609375 248.142197 2875.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016275153 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-11(6-4-5-7-15)14(21)16-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=QHCZFHCOWUKHGU-DTIOYNMSSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275153 SCANS=2254 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275156 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_230.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275156 SCANS=2255 53.98806 1364.810059 56.946621 1239.22998 61.05899 1080.22998 68.070107 1279.079956 75.140839 1301.469971 85.048378 1345.630005 90.401947 1346.369995 108.045013 2346.179932 120.260223 1268.01001 120.788368 1325.339966 130.679092 1392.439941 135.044037 18768.910156 154.554703 1378.859985 156.011429 3398.570068 156.076675 2220.399902 161.096008 19839.490234 171.112976 2632.399902 175.084427 4009.580078 193.094727 4664.850098 219.110489 2132.179932 265.116211 24120.529297 311.081482 5067.660156 311.157867 117544.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016275158 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275158 SCANS=2256 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275161 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_230.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275161 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275161 SCANS=2257 51.922981 1085.640015 52.842499 1078.819946 53.679089 1118.47998 54.353249 1051.199951 56.050282 1074.23999 68.050217 1250.969971 70.065918 58996.21875 70.069801 2830.810059 72.746483 1089.98999 74.024193 1479.75 75.02681 1574.680054 77.295464 1155.97998 79.857948 1246.410034 80.228996 1283.680054 84.081253 1521.01001 84.292847 1236.589966 86.060501 2648.939941 90.055496 3507.550049 90.810623 1368.469971 92.554169 1214.530029 96.045197 2135.790039 97.42144 1219.130005 98.097023 11278.230469 100.544937 1217.660034 113.071289 47333.820312 114.055313 35598.761719 115.086777 2104.159912 138.091125 2407.22998 139.050415 8390.900391 141.06572 5312.830078 141.102539 3897.030029 142.086334 183723.328125 156.066269 1557.180054 166.053391 3623.659912 184.096649 14691.209961 185.091583 9279.419922 185.664001 1322.27002 187.107574 4819.25 193.402771 1344.47998 202.082565 1789.579956 213.086288 4705.919922 224.927841 1635.48999 231.097473 16819.609375 248.142197 2875.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016275163 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275163 SCANS=2258 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275165 PEPMASS=493.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-threonine_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C28H48N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32)29-26(23(4)31)27(33)30-25(28(34)35)22(3)6-2/h10-11,13-14,16-17,22-23,25-26,31H,5-9,12,15,18-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b11-10-,14-13-,17-16-/t22-,23+,25-,26-/m0/s1 INCHIAUX=AOABNPRYZMJGSY-QEJAOBMASA-N PUBMED=AP_230.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275165 SCANS=2259 54.836769 1399.699951 56.77319 1548.920044 61.71022 1428.449951 61.981461 1414.119995 81.07029 2850.959961 84.081383 14317.849609 90.977142 3030.280029 92.553917 3874.22998 93.070221 2349.330078 95.086021 3550.969971 105.070259 4139.640137 107.085617 2351.850098 119.085297 2536.310059 121.101433 4274.310059 129.101883 2302.040039 130.08606 6676.209961 131.085159 1736.75 133.101349 2868.090088 135.11618 1985.439941 145.101135 2944.219971 147.112457 8545.660156 149.132263 5238.080078 159.117065 2289.679932 161.132095 3278.070068 166.441116 1907.5 173.132935 3902.969971 175.148117 6596.950195 187.148331 3189.48999 201.163651 4632.379883 205.12825 1971.800049 213.163208 2794.120117 215.179626 4358.529785 227.179855 3604.300049 255.210205 6806.600098 258.119446 4121.040039 258.146271 69588.84375 283.241302 21659.580078 288.921936 1864.040039 301.252258 3186.870117 311.234161 1780.150024 331.957245 2076.179932 394.312073 3266.860107 412.317261 1967.619995 425.418457 2093.22998 457.341522 21367.269531 475.289093 2572.25 475.35321 38354.390625 493.363037 22759.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016275168 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275168 SCANS=2260 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275170 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275170 SCANS=2261 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275172 PEPMASS=295.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H22N2O4/c1-4-6-13(18)16-11(9-10(2)3)14(19)17-8-5-7-12(17)15(20)21/h10-12H,5,7-9H2,1-3H3,(H,16,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=GXJULNBNXSLYNJ-RYUDHWBXSA-N PUBMED=AP_230.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275172 SCANS=2262 51.220242 988.830017 57.897598 1028.900024 60.97393 1039.0 71.086113 4074.929932 74.956367 1138.030029 78.329971 1286.219971 86.097069 13085.150391 90.977203 13409.139648 99.080833 2134.199951 112.075783 3254.98999 117.104813 1293.430054 129.054886 1741.01001 130.065247 1742.300049 135.217896 1669.400024 148.075378 1703.959961 158.060089 1873.140015 158.964371 7479.759766 162.092163 1461.369995 180.137909 11591.450195 184.16954 10423.669922 190.086334 3188.850098 197.164749 21210.570312 200.071075 3104.98999 201.195831 6722.899902 201.604263 1475.209961 218.080521 5652.290039 248.854782 1337.01001 274.393646 1392.369995 295.238922 7429.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016275175 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_230.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275175 SCANS=2263 55.05518 7424.859863 57.070789 25609.320312 58.322281 1265.530029 70.065903 17767.789062 71.049828 1773.310059 71.069359 2352.02002 80.376442 1526.430054 81.070457 2418.159912 83.086159 10995.429688 88.112801 4782.009766 89.60128 1775.420044 95.086037 1638.119995 98.984734 11927.519531 101.096497 22526.259766 106.369766 1560.329956 107.085564 1654.619995 112.882149 1504.969971 116.070923 49709.128906 116.995064 1628.98999 117.074471 11689.370117 124.999786 2956.860107 142.683777 1756.449951 143.010391 10239.419922 144.080734 38091.339844 149.02356 2785.070068 161.107651 2904.51001 168.418716 1699.339966 186.18631 2006.449951 189.839676 1561.079956 199.072952 62624.398438 214.217026 2868.060059 236.105591 1873.380005 243.099976 3542.889893 299.161438 19650.570312 340.944855 1619.180054 381.320099 26168.859375 399.15097 2827.52002 407.694611 1648.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016275177 PEPMASS=523.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h6-7,9-10,12-13,16-18,21-22,28-29H,2-5,8,11,14-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=RNYDMXUVBDQIQI-KIJFEONQSA-N PUBMED=AP_230.mzML:scan:2765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275177 SCANS=2264 53.759418 1522.930054 76.274513 1576.869995 81.070633 3715.469971 93.070427 5552.080078 95.086273 5385.109863 104.656326 1844.359985 105.070641 6443.759766 107.086121 5941.049805 109.101669 3894.030029 119.085983 7955.359863 121.101807 5599.350098 123.11731 1958.930054 131.085556 4395.359863 132.081421 2822.340088 133.101349 7581.259766 135.116486 3379.560059 145.101685 6695.810059 147.117264 7329.180176 149.132431 17510.349609 159.067917 8146.209961 159.116577 6336.200195 160.075668 126618.117188 161.132797 3974.929932 163.148575 2663.909912 173.13269 6668.379883 175.147934 18108.259766 177.102158 31197.800781 185.13266 2213.449951 185.653503 2112.0 186.580704 1843.810059 187.148666 7969.240234 189.163864 3533.320068 201.162323 9875.75 208.940155 1936.030029 213.164185 4700.689941 215.160706 2557.290039 215.180344 8609.75 227.179733 8812.69043 241.195114 3495.449951 255.210999 7241.819824 283.241913 51475.050781 301.252167 11497.389648 409.23233 3187.159912 477.21936 4208.910156 487.331818 23966.240234 505.341797 29455.179688 523.354004 19516.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016275179 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-2-5-12(17)15-8-3-6-10(15)13(18)16-9-4-7-11(16)14(19)20/h10-11H,3-4,6-9H2,1H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=DWGJAGFKEFELET-QWRGUYRKSA-N PUBMED=AP_230.mzML:scan:1790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275179 SCANS=2265 55.018749 3123.409912 65.575897 1276.420044 69.034348 2239.840088 72.454224 1375.949951 75.114967 1425.300049 80.948387 2074.939941 97.065262 1511.869995 100.678108 1472.369995 103.508537 1628.01001 120.044533 3683.77002 120.080872 2750.530029 130.065308 1612.01001 132.044327 2552.27002 142.064972 3099.090088 144.081085 7273.790039 145.084396 11147.919922 146.023636 35145.878906 146.060196 9154.870117 149.023331 3515.370117 156.044266 5883.25 160.075455 4009.22998 162.054962 33952.398438 164.034958 1470.150024 164.930161 1816.920044 166.086151 2224.379883 170.060501 7009.049805 174.054947 352520.40625 188.070648 67350.0 216.065399 108416.617188 227.695129 1507.410034 234.077255 3462.399902 262.107605 16772.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016275182 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-19(21)22-10-5-8-14(20)18(27)28/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,25)(H,27,28)(H3,21,22,24,26)/t14-,15-/m0/s1 INCHIAUX=JXTYVGXALNPHSX-GJZGRUSLSA-N PUBMED=AP_230.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275182 SCANS=2266 56.725449 1253.180054 64.027077 1454.030029 68.532043 1539.050049 69.034241 11199.589844 73.065376 2188.040039 79.181648 1387.73999 87.044563 5441.680176 89.060364 2105.840088 93.106071 1578.280029 102.077927 1567.97998 106.860497 1615.079956 115.075394 3388.560059 133.085587 4125.359863 147.187637 1598.48999 149.023636 1490.459961 155.070251 7315.100098 159.347733 1599.719971 204.439316 1515.329956 219.122406 2178.23999 321.121155 3539.280029 390.214172 6016.990234 408.225433 68651.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016275184 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275184 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275184 SCANS=2267 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275187 PEPMASS=571.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-lysine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(38)36-29(21-17-18-23-34)32(39)37-30(33(40)41)24-26-25-35-28-20-16-15-19-27(26)28/h15-16,19-20,25,29-30,35H,2-14,17-18,21-24,34H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=FVHLXYNRWSTXJK-KYJUHHDHSA-N PUBMED=AP_230.mzML:scan:2835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275187 SCANS=2268 53.88446 1818.920044 63.239231 1537.800049 71.244392 1681.02002 72.46843 1706.430054 74.546982 1757.130005 95.060806 12655.719727 100.572861 1784.780029 101.346283 1902.199951 103.160797 2115.22998 112.087433 27428.359375 125.657288 1789.76001 132.101486 2535.23999 138.067047 2270.439941 144.080399 2397.97998 147.11618 2977.820068 156.077011 11047.290039 240.53064 2005.22998 255.208984 2683.199951 275.829559 1955.930054 311.238892 2081.120117 401.877289 2092.449951 422.315674 9015.040039 440.32724 24168.640625 516.150146 2154.939941 571.421631 17461.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016275189 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275189 SCANS=2269 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275191 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_230.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275191 SCANS=2270 55.05518 7424.859863 57.070789 25609.320312 58.322281 1265.530029 70.065903 17767.789062 71.049828 1773.310059 71.069359 2352.02002 80.376442 1526.430054 81.070457 2418.159912 83.086159 10995.429688 88.112801 4782.009766 89.60128 1775.420044 95.086037 1638.119995 98.984734 11927.519531 101.096497 22526.259766 106.369766 1560.329956 107.085564 1654.619995 112.882149 1504.969971 116.070923 49709.128906 116.995064 1628.98999 117.074471 11689.370117 124.999786 2956.860107 142.683777 1756.449951 143.010391 10239.419922 144.080734 38091.339844 149.02356 2785.070068 161.107651 2904.51001 168.418716 1699.339966 186.18631 2006.449951 189.839676 1561.079956 199.072952 62624.398438 214.217026 2868.060059 236.105591 1873.380005 243.099976 3542.889893 299.161438 19650.570312 340.944855 1619.180054 381.320099 26168.859375 399.15097 2827.52002 407.694611 1648.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016275194 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_230.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275194 SCANS=2271 53.039581 2120.590088 53.922531 1745.76001 55.169529 1622.609985 58.783489 1517.359985 65.039833 1926.130005 69.070763 12914.480469 74.006607 6686.620117 74.097092 1985.160034 77.039436 2143.320068 77.916893 2155.889893 86.097054 285014.75 87.084198 2024.859985 91.054787 109820.546875 92.017212 3894.860107 93.070351 2883.73999 95.049637 45992.898438 103.05468 7282.779785 107.0495 7161.97998 108.948936 1643.52002 109.064972 3897.449951 118.065437 6873.299805 119.049362 229550.328125 120.01178 10368.070312 121.064857 10021.700195 123.04422 357819.59375 125.64122 1882.349976 131.992996 2683.0 132.101974 239176.15625 135.066406 2129.97998 136.075714 1030539.125 137.059662 5043.009766 147.044037 172022.84375 148.04274 2928.629883 164.000961 7299.02002 165.054611 826667.9375 167.533081 1951.77002 177.99852 6001.660156 182.081146 756001.625 185.64679 1916.579956 192.032257 19874.160156 194.047897 4463.799805 222.684158 1771.369995 256.136078 2299.379883 267.045624 2654.340088 268.263306 9544.709961 305.091766 1939.180054 313.051514 2425.23999 313.320343 5248.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275196 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_230.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275196 SCANS=2272 50.628891 1356.77002 55.97345 1477.410034 56.137218 1461.300049 77.039223 2179.840088 79.308197 1547.650024 84.081413 8199.969727 86.097023 10717.860352 91.049721 1854.790039 91.054779 55087.800781 93.07045 1888.130005 95.04969 23991.169922 103.054993 2380.320068 107.04969 5745.700195 109.065033 2779.530029 112.111923 1870.660034 118.065781 2634.870117 119.049347 130306.71875 121.064972 5357.330078 123.044212 194707.734375 125.585411 1714.099976 130.086502 3569.389893 133.074951 1995.449951 136.075714 668011.5 137.060059 2120.120117 147.044083 105245.59375 158.026031 2321.97998 160.075836 2684.550049 161.496841 1733.300049 165.054611 579805.5625 169.631882 2034.339966 172.075836 6194.279785 176.037521 3085.5 182.081146 590175.125 189.102631 2249.899902 200.070862 3716.360107 204.031815 5617.390137 247.044937 3884.340088 289.033295 2057.149902 289.120361 6976.560059 317.115753 24916.929688 346.17514 5473.660156 361.990387 2361.820068 363.202362 8045.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016275198 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_230.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275198 SCANS=2273 51.922981 1085.640015 52.842499 1078.819946 53.679089 1118.47998 54.353249 1051.199951 56.050282 1074.23999 68.050217 1250.969971 70.065918 58996.21875 70.069801 2830.810059 72.746483 1089.98999 74.024193 1479.75 75.02681 1574.680054 77.295464 1155.97998 79.857948 1246.410034 80.228996 1283.680054 84.081253 1521.01001 84.292847 1236.589966 86.060501 2648.939941 90.055496 3507.550049 90.810623 1368.469971 92.554169 1214.530029 96.045197 2135.790039 97.42144 1219.130005 98.097023 11278.230469 100.544937 1217.660034 113.071289 47333.820312 114.055313 35598.761719 115.086777 2104.159912 138.091125 2407.22998 139.050415 8390.900391 141.06572 5312.830078 141.102539 3897.030029 142.086334 183723.328125 156.066269 1557.180054 166.053391 3623.659912 184.096649 14691.209961 185.091583 9279.419922 185.664001 1322.27002 187.107574 4819.25 193.402771 1344.47998 202.082565 1789.579956 213.086288 4705.919922 224.927841 1635.48999 231.097473 16819.609375 248.142197 2875.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016275200 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_230.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275200 SCANS=2274 53.98806 1364.810059 56.946621 1239.22998 61.05899 1080.22998 68.070107 1279.079956 75.140839 1301.469971 85.048378 1345.630005 90.401947 1346.369995 108.045013 2346.179932 120.260223 1268.01001 120.788368 1325.339966 130.679092 1392.439941 135.044037 18768.910156 154.554703 1378.859985 156.011429 3398.570068 156.076675 2220.399902 161.096008 19839.490234 171.112976 2632.399902 175.084427 4009.580078 193.094727 4664.850098 219.110489 2132.179932 265.116211 24120.529297 311.081482 5067.660156 311.157867 117544.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016275203 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275203 SCANS=2275 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275205 PEPMASS=529.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-tyrosine_L-histidine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H44N4O5/c1-21(2)11-9-7-5-3-4-6-8-10-12-27(35)32-25(17-22-13-15-24(34)16-14-22)28(36)33-26(29(37)38)18-23-19-30-20-31-23/h13-16,19-21,25-26,34H,3-12,17-18H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=HYGXYHRZEYKWCF-UIOOFZCWSA-N PUBMED=AP_230.mzML:scan:2960 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275205 SCANS=2276 54.42506 1280.609985 62.274212 1547.800049 63.944229 1324.140015 115.639061 1789.030029 121.065292 13382.620117 122.068321 6650.830078 132.034622 2287.919922 156.08017 1734.550049 173.133301 2730.25 175.148056 1780.920044 256.214935 2553.649902 330.252502 2186.780029 467.175262 1838.26001 529.335388 9124.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016275208 PEPMASS=311.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-proline_L-proline (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H22N2O5/c1-10(18)6-7-13(19)16-8-2-4-11(16)14(20)17-9-3-5-12(17)15(21)22/h11-12H,2-9H2,1H3,(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VIUOFHJNLOODQY-RYUDHWBXSA-N PUBMED=AP_230.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275208 SCANS=2277 50.80109 970.070007 60.61282 1264.079956 69.325089 1409.150024 70.427361 1380.25 83.844421 1395.339966 85.066498 1366.709961 104.103111 1210.040039 132.044342 1466.579956 135.044189 16844.830078 137.609406 1479.910034 146.023621 9035.070312 146.060455 3309.469971 160.075653 2754.189941 161.095886 17923.279297 162.054642 9960.30957 163.343399 1777.119995 170.059799 2621.570068 174.054916 144263.609375 188.070816 25836.179688 216.04512 3207.699951 216.065506 57343.578125 216.086151 3358.639893 225.842819 1451.469971 234.075333 2749.469971 237.103333 1797.73999 248.091553 41727.589844 311.163513 8936.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016275211 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_230.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275211 SCANS=2278 50.628891 1356.77002 55.97345 1477.410034 56.137218 1461.300049 77.039223 2179.840088 79.308197 1547.650024 84.081413 8199.969727 86.097023 10717.860352 91.049721 1854.790039 91.054779 55087.800781 93.07045 1888.130005 95.04969 23991.169922 103.054993 2380.320068 107.04969 5745.700195 109.065033 2779.530029 112.111923 1870.660034 118.065781 2634.870117 119.049347 130306.71875 121.064972 5357.330078 123.044212 194707.734375 125.585411 1714.099976 130.086502 3569.389893 133.074951 1995.449951 136.075714 668011.5 137.060059 2120.120117 147.044083 105245.59375 158.026031 2321.97998 160.075836 2684.550049 161.496841 1733.300049 165.054611 579805.5625 169.631882 2034.339966 172.075836 6194.279785 176.037521 3085.5 182.081146 590175.125 189.102631 2249.899902 200.070862 3716.360107 204.031815 5617.390137 247.044937 3884.340088 289.033295 2057.149902 289.120361 6976.560059 317.115753 24916.929688 346.17514 5473.660156 361.990387 2361.820068 363.202362 8045.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016275214 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_230.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275214 SCANS=2279 55.05518 7424.859863 57.070789 25609.320312 58.322281 1265.530029 70.065903 17767.789062 71.049828 1773.310059 71.069359 2352.02002 80.376442 1526.430054 81.070457 2418.159912 83.086159 10995.429688 88.112801 4782.009766 89.60128 1775.420044 95.086037 1638.119995 98.984734 11927.519531 101.096497 22526.259766 106.369766 1560.329956 107.085564 1654.619995 112.882149 1504.969971 116.070923 49709.128906 116.995064 1628.98999 117.074471 11689.370117 124.999786 2956.860107 142.683777 1756.449951 143.010391 10239.419922 144.080734 38091.339844 149.02356 2785.070068 161.107651 2904.51001 168.418716 1699.339966 186.18631 2006.449951 189.839676 1561.079956 199.072952 62624.398438 214.217026 2868.060059 236.105591 1873.380005 243.099976 3542.889893 299.161438 19650.570312 340.944855 1619.180054 381.320099 26168.859375 399.15097 2827.52002 407.694611 1648.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016275217 PEPMASS=529.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-phenylalanine_L-histidine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H44N4O5/c1-2-3-4-5-6-7-8-9-10-14-17-26(34)28(36)32-24(18-22-15-12-11-13-16-22)27(35)33-25(29(37)38)19-23-20-30-21-31-23/h11-13,15-16,20-21,24-26,34H,2-10,14,17-19H2,1H3,(H,30,31)(H,32,36)(H,33,35)(H,37,38)/t24-,25-,26?/m0/s1 INCHIAUX=IRPSNWNGCSQRAR-NPGWBMRXSA-N PUBMED=AP_230.mzML:scan:2960 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275217 SCANS=2280 54.42506 1280.609985 62.274212 1547.800049 63.944229 1324.140015 115.639061 1789.030029 121.065292 13382.620117 122.068321 6650.830078 132.034622 2287.919922 156.08017 1734.550049 173.133301 2730.25 175.148056 1780.920044 256.214935 2553.649902 330.252502 2186.780029 467.175262 1838.26001 529.335388 9124.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016275219 PEPMASS=521.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C28H48N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(34)31-21-18-17-19-23(29)27(35)32-24(28(36)37)22-25(30)33/h6-7,9-10,12-13,23-24H,2-5,8,11,14-22,29H2,1H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/b7-6-,10-9-,13-12-/t23-,24-/m0/s1 INCHIAUX=YXOMADQWBRWEOK-GPYVIZAMSA-N PUBMED=AP_230.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275219 SCANS=2281 57.017151 1717.069946 58.985641 1448.219971 58.994949 1635.189941 61.60614 1484.449951 64.918221 1580.27002 70.065826 3266.040039 71.977051 1416.630005 93.070396 2060.530029 95.086143 2305.439941 111.539413 1656.180054 116.070572 2006.949951 145.101395 2259.300049 147.11647 2547.590088 149.132767 2522.550049 158.092209 4475.27002 158.467056 1609.819946 159.879837 1622.880005 175.118805 9677.019531 201.164261 1950.880005 212.90538 1732.579956 255.211243 2628.709961 283.24173 5013.430176 311.712921 2130.439941 468.320282 2411.629883 480.318939 4112.450195 521.369568 89526.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016275221 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_230.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275221 SCANS=2282 53.039581 2120.590088 53.922531 1745.76001 55.169529 1622.609985 58.783489 1517.359985 65.039833 1926.130005 69.070763 12914.480469 74.006607 6686.620117 74.097092 1985.160034 77.039436 2143.320068 77.916893 2155.889893 86.097054 285014.75 87.084198 2024.859985 91.054787 109820.546875 92.017212 3894.860107 93.070351 2883.73999 95.049637 45992.898438 103.05468 7282.779785 107.0495 7161.97998 108.948936 1643.52002 109.064972 3897.449951 118.065437 6873.299805 119.049362 229550.328125 120.01178 10368.070312 121.064857 10021.700195 123.04422 357819.59375 125.64122 1882.349976 131.992996 2683.0 132.101974 239176.15625 135.066406 2129.97998 136.075714 1030539.125 137.059662 5043.009766 147.044037 172022.84375 148.04274 2928.629883 164.000961 7299.02002 165.054611 826667.9375 167.533081 1951.77002 177.99852 6001.660156 182.081146 756001.625 185.64679 1916.579956 192.032257 19874.160156 194.047897 4463.799805 222.684158 1771.369995 256.136078 2299.379883 267.045624 2654.340088 268.263306 9544.709961 305.091766 1939.180054 313.051514 2425.23999 313.320343 5248.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275223 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_230.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275223 SCANS=2283 53.479969 1194.290039 55.01878 2291.050049 59.26545 1131.670044 69.347282 1189.800049 87.044609 12461.120117 94.065689 1612.640015 101.023888 1337.280029 105.22924 1384.119995 106.065491 2412.72998 115.039459 9895.30957 115.075722 7376.399902 115.962646 1232.699951 118.066017 1656.650024 120.044647 20963.179688 121.064987 4439.609863 130.065216 39611.078125 133.049637 1938.469971 133.325668 1374.699951 143.070312 53642.519531 144.044144 2132.76001 144.080811 18879.25 148.075668 80783.617188 154.064697 2177.570068 158.060089 51894.730469 158.073456 2456.600098 162.091278 59995.820312 172.075485 37873.730469 176.071289 2212.129883 190.086212 78470.960938 200.070587 42917.019531 218.081085 136026.703125 223.711105 1571.310059 234.962967 2077.790039 236.128464 5865.950195 236.163101 3003.290039 240.232788 2845.409912 246.112335 4820.399902 281.125336 1732.599976 281.176636 1530.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016275226 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275226 SCANS=2284 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275228 PEPMASS=295.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H22N2O4/c1-2-3-8-13(18)16-9-4-6-11(16)14(19)17-10-5-7-12(17)15(20)21/h3,8,11-12H,2,4-7,9-10H2,1H3,(H,20,21)/b8-3+/t11-,12-/m0/s1 INCHIAUX=OJUWPEPNCHCMHE-MXXBKRELSA-N PUBMED=AP_230.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275228 SCANS=2285 51.220242 988.830017 57.897598 1028.900024 60.97393 1039.0 71.086113 4074.929932 74.956367 1138.030029 78.329971 1286.219971 86.097069 13085.150391 90.977203 13409.139648 99.080833 2134.199951 112.075783 3254.98999 117.104813 1293.430054 129.054886 1741.01001 130.065247 1742.300049 135.217896 1669.400024 148.075378 1703.959961 158.060089 1873.140015 158.964371 7479.759766 162.092163 1461.369995 180.137909 11591.450195 184.16954 10423.669922 190.086334 3188.850098 197.164749 21210.570312 200.071075 3104.98999 201.195831 6722.899902 201.604263 1475.209961 218.080521 5652.290039 248.854782 1337.01001 274.393646 1392.369995 295.238922 7429.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016275230 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275230 SCANS=2286 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275233 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_230.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275233 SCANS=2287 50.628891 1356.77002 55.97345 1477.410034 56.137218 1461.300049 77.039223 2179.840088 79.308197 1547.650024 84.081413 8199.969727 86.097023 10717.860352 91.049721 1854.790039 91.054779 55087.800781 93.07045 1888.130005 95.04969 23991.169922 103.054993 2380.320068 107.04969 5745.700195 109.065033 2779.530029 112.111923 1870.660034 118.065781 2634.870117 119.049347 130306.71875 121.064972 5357.330078 123.044212 194707.734375 125.585411 1714.099976 130.086502 3569.389893 133.074951 1995.449951 136.075714 668011.5 137.060059 2120.120117 147.044083 105245.59375 158.026031 2321.97998 160.075836 2684.550049 161.496841 1733.300049 165.054611 579805.5625 169.631882 2034.339966 172.075836 6194.279785 176.037521 3085.5 182.081146 590175.125 189.102631 2249.899902 200.070862 3716.360107 204.031815 5617.390137 247.044937 3884.340088 289.033295 2057.149902 289.120361 6976.560059 317.115753 24916.929688 346.17514 5473.660156 361.990387 2361.820068 363.202362 8045.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016275235 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275235 SCANS=2288 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275237 PEPMASS=402.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-threonine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H39N3O5/c1-3-4-5-6-7-8-9-13-17(25)23-18(15(2)24)19(26)22-14-11-10-12-16(21)20(27)28/h15-16,18,24H,3-14,21H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)/t15-,16+,18+/m1/s1 INCHIAUX=YMIGOALGMKCTGX-RYRKJORJSA-N PUBMED=AP_230.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275237 SCANS=2289 53.46423 1376.72998 57.070801 2230.25 67.054863 4639.549805 69.070663 2760.320068 70.065964 3534.669922 71.086143 2133.290039 79.054909 2944.629883 81.07048 5945.680176 83.086166 3009.399902 85.997452 1395.040039 88.112701 20548.990234 91.054733 3156.23999 93.070381 5336.22998 95.086067 8147.240234 97.06498 2648.5 97.101639 2661.75 99.044456 1819.72998 105.070122 16919.769531 107.085609 4770.669922 109.101479 3531.040039 113.096497 1559.619995 119.085709 3629.340088 120.236763 1749.73999 121.06514 22056.5 121.101212 4139.290039 122.068161 6015.660156 122.096916 10251.280273 123.071297 3149.310059 123.117142 2231.159912 124.073227 1830.359985 125.097893 1768.23999 125.107391 6743.180176 133.102142 2273.22998 135.116928 3125.27002 138.091476 4627.399902 144.080338 2128.26001 146.098511 1701.050049 147.116318 1980.800049 156.080597 3656.02002 159.118134 1785.459961 170.154587 1678.890015 174.091187 3617.100098 175.148102 2053.709961 202.086288 8047.580078 239.237564 2064.120117 282.434021 1915.219971 330.93985 1860.560059 332.293518 2286.0 346.31012 1740.27002 364.320648 2533.080078 384.325134 10167.469727 402.299255 5946.359863 402.351959 8430.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016275239 PEPMASS=295.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-leucine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H22N2O4/c1-4-6-13(18)17-8-5-7-12(17)14(19)16-11(15(20)21)9-10(2)3/h10-12H,5,7-9H2,1-3H3,(H,16,19)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=SVMCADPYXJPQFK-RYUDHWBXSA-N PUBMED=AP_230.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275239 SCANS=2290 51.220242 988.830017 57.897598 1028.900024 60.97393 1039.0 71.086113 4074.929932 74.956367 1138.030029 78.329971 1286.219971 86.097069 13085.150391 90.977203 13409.139648 99.080833 2134.199951 112.075783 3254.98999 117.104813 1293.430054 129.054886 1741.01001 130.065247 1742.300049 135.217896 1669.400024 148.075378 1703.959961 158.060089 1873.140015 158.964371 7479.759766 162.092163 1461.369995 180.137909 11591.450195 184.16954 10423.669922 190.086334 3188.850098 197.164749 21210.570312 200.071075 3104.98999 201.195831 6722.899902 201.604263 1475.209961 218.080521 5652.290039 248.854782 1337.01001 274.393646 1392.369995 295.238922 7429.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016275242 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)16-9-12(18)17-11(14(20)21)7-4-5-8-15/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=YQNDFZWIVCPYIG-DTIOYNMSSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275242 SCANS=2291 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275244 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24-19(21)22-9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,27)(H,28,29)(H3,21,22,24,26)/t12?,14-,15-/m0/s1 INCHIAUX=ZBWHETKYOKZTEK-ZRNAQANOSA-N PUBMED=AP_230.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275244 SCANS=2292 56.725449 1253.180054 64.027077 1454.030029 68.532043 1539.050049 69.034241 11199.589844 73.065376 2188.040039 79.181648 1387.73999 87.044563 5441.680176 89.060364 2105.840088 93.106071 1578.280029 102.077927 1567.97998 106.860497 1615.079956 115.075394 3388.560059 133.085587 4125.359863 147.187637 1598.48999 149.023636 1490.459961 155.070251 7315.100098 159.347733 1599.719971 204.439316 1515.329956 219.122406 2178.23999 321.121155 3539.280029 390.214172 6016.990234 408.225433 68651.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016275246 PEPMASS=530.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-cysteine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H51N3O5S/c1-2-3-4-11-16-22(31)17-12-9-7-5-6-8-10-13-19-25(32)29-24(21-36)26(33)30-23(27(34)35)18-14-15-20-28/h9,12,22-24,31,36H,2-8,10-11,13-21,28H2,1H3,(H,29,32)(H,30,33)(H,34,35)/b12-9-/t22-,23+,24+/m1/s1 INCHIAUX=OSHIURZENPDFMU-UIVMFUHVSA-N PUBMED=AP_230.mzML:scan:2596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275246 SCANS=2293 64.687759 1691.25 78.388527 1759.390015 81.070541 3956.25 88.714958 1901.52002 91.055038 2562.429932 93.070427 4098.850098 95.060997 20833.990234 95.085876 4535.77002 101.484169 2047.01001 105.070374 5484.509766 107.085602 5868.149902 109.101593 4547.290039 112.08728 8512.700195 119.085663 5968.660156 121.101433 4962.310059 123.092194 6976.930176 131.085571 3576.689941 133.10141 4354.350098 135.116394 2615.27002 145.101059 6820.839844 147.117172 3878.540039 149.132629 8902.089844 155.081924 2423.330078 156.077042 5907.330078 159.117096 6000.830078 167.081467 25065.599609 170.38652 2001.469971 173.132553 4637.149902 175.14772 10031.379883 184.107864 50154.140625 187.148499 4060.75 189.164032 2638.689941 201.163757 6514.930176 213.163559 3703.47998 215.17984 4007.659912 227.179932 4904.02002 241.193573 2228.25 254.058609 2632.0 283.241638 19812.839844 301.249359 2131.840088 440.334229 2629.850098 494.336761 3022.629883 512.349426 8300.679688 530.358826 117333.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016275248 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_230.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275248 SCANS=2294 57.007259 1075.280029 59.982922 1177.589966 70.065903 52923.210938 72.081413 1130.469971 84.866287 1257.76001 84.942192 1155.689941 86.637947 1316.699951 90.055557 9343.150391 91.058693 1372.469971 101.773697 1220.459961 112.112694 3290.179932 116.070908 228478.5 118.08606 1806.150024 122.027283 3502.219971 134.805054 1450.619995 151.983673 4676.430176 156.076385 1241.439941 163.637527 1402.069946 222.02948 1401.359985 228.158096 2223.48999 249.479538 1391.119995 250.953171 1396.640015 256.264679 1824.170044 273.163422 1751.160034 293.35434 1540.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016275251 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-11(7-5-6-9-15)14(21)16-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1 INCHIAUX=SWIMRAZNMLGDTL-NSHDSACASA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275251 SCANS=2295 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275253 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-14(8-5-10-22-19(20)21)17(26)24-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=CBSORKJJMWWFCE-GJZGRUSLSA-N PUBMED=AP_230.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275253 SCANS=2296 56.725449 1253.180054 64.027077 1454.030029 68.532043 1539.050049 69.034241 11199.589844 73.065376 2188.040039 79.181648 1387.73999 87.044563 5441.680176 89.060364 2105.840088 93.106071 1578.280029 102.077927 1567.97998 106.860497 1615.079956 115.075394 3388.560059 133.085587 4125.359863 147.187637 1598.48999 149.023636 1490.459961 155.070251 7315.100098 159.347733 1599.719971 204.439316 1515.329956 219.122406 2178.23999 321.121155 3539.280029 390.214172 6016.990234 408.225433 68651.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016275255 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_230.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275255 SCANS=2297 51.02417 4144.47998 58.648159 2587.689941 59.976181 2451.719971 62.101479 2500.97998 65.039528 2886.429932 66.704918 2445.97998 77.038986 15932.0 79.054817 19850.630859 82.436111 2842.350098 91.054688 32661.980469 92.547859 3757.73999 93.070427 49491.890625 95.049629 15694.55957 103.054642 305337.03125 107.049477 89140.15625 118.065193 4110.209961 119.073563 4142.959961 120.081017 6524044.0 121.064743 5884.830078 131.049194 204570.109375 136.354126 3355.100098 148.075912 7156.950195 149.059769 169856.171875 166.086227 3707922.5 205.173645 3742.060059 215.241898 3759.189941 261.024872 3223.919922 293.005493 3316.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275257 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_230.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275257 SCANS=2298 52.474941 1113.050049 54.177299 1156.869995 59.282211 1656.869995 62.487141 1358.939941 68.97316 1550.780029 71.506393 1370.349976 78.574959 1307.180054 79.807587 1212.660034 92.546608 2378.179932 99.0448 3332.639893 120.081017 7899.399902 129.18399 1592.969971 143.105026 1424.359985 151.796432 1728.619995 166.086563 2498.699951 188.068222 110001.84375 279.737183 1547.079956 360.001678 1657.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016275260 PEPMASS=529.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-histidine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H44N4O5/c1-21(2)11-9-7-5-3-4-6-8-10-12-27(35)32-25(18-23-19-30-20-31-23)28(36)33-26(29(37)38)17-22-13-15-24(34)16-14-22/h13-16,19-21,25-26,34H,3-12,17-18H2,1-2H3,(H,30,31)(H,32,35)(H,33,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=SIAUJCAQLDMODF-UIOOFZCWSA-N PUBMED=AP_230.mzML:scan:2960 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275260 SCANS=2299 54.42506 1280.609985 62.274212 1547.800049 63.944229 1324.140015 115.639061 1789.030029 121.065292 13382.620117 122.068321 6650.830078 132.034622 2287.919922 156.08017 1734.550049 173.133301 2730.25 175.148056 1780.920044 256.214935 2553.649902 330.252502 2186.780029 467.175262 1838.26001 529.335388 9124.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016275262 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275262 SCANS=2300 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275265 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275265 SCANS=2301 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275267 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275267 SCANS=2302 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275269 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275269 SCANS=2303 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275271 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24(19(21)22)10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H3,21,22)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=AEIZIQUDDCYVCX-GJZGRUSLSA-N PUBMED=AP_230.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275271 SCANS=2304 56.725449 1253.180054 64.027077 1454.030029 68.532043 1539.050049 69.034241 11199.589844 73.065376 2188.040039 79.181648 1387.73999 87.044563 5441.680176 89.060364 2105.840088 93.106071 1578.280029 102.077927 1567.97998 106.860497 1615.079956 115.075394 3388.560059 133.085587 4125.359863 147.187637 1598.48999 149.023636 1490.459961 155.070251 7315.100098 159.347733 1599.719971 204.439316 1515.329956 219.122406 2178.23999 321.121155 3539.280029 390.214172 6016.990234 408.225433 68651.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016275274 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275274 SCANS=2305 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275276 PEPMASS=311.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-proline (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H22N2O5/c1-3-4-5-8-12(19)16-13(10(2)18)14(20)17-9-6-7-11(17)15(21)22/h1,10-11,13,18H,4-9H2,2H3,(H,16,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=FLTRTXWSDKDRSQ-MDZLAQPJSA-N PUBMED=AP_230.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275276 SCANS=2306 50.80109 970.070007 60.61282 1264.079956 69.325089 1409.150024 70.427361 1380.25 83.844421 1395.339966 85.066498 1366.709961 104.103111 1210.040039 132.044342 1466.579956 135.044189 16844.830078 137.609406 1479.910034 146.023621 9035.070312 146.060455 3309.469971 160.075653 2754.189941 161.095886 17923.279297 162.054642 9960.30957 163.343399 1777.119995 170.059799 2621.570068 174.054916 144263.609375 188.070816 25836.179688 216.04512 3207.699951 216.065506 57343.578125 216.086151 3358.639893 225.842819 1451.469971 234.075333 2749.469971 237.103333 1797.73999 248.091553 41727.589844 311.163513 8936.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016275278 PEPMASS=521.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCCCN)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C28H48N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(33)31-24(19-17-18-21-29)27(35)32-26(34)22-23(30)28(36)37/h6-7,9-10,12-13,23-24H,2-5,8,11,14-22,29-30H2,1H3,(H,31,33)(H,36,37)(H,32,34,35)/b7-6-,10-9-,13-12-/t23-,24-/m0/s1 INCHIAUX=ATJJPENMSXHLNZ-GPYVIZAMSA-N PUBMED=AP_230.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275278 SCANS=2307 57.017151 1717.069946 58.985641 1448.219971 58.994949 1635.189941 61.60614 1484.449951 64.918221 1580.27002 70.065826 3266.040039 71.977051 1416.630005 93.070396 2060.530029 95.086143 2305.439941 111.539413 1656.180054 116.070572 2006.949951 145.101395 2259.300049 147.11647 2547.590088 149.132767 2522.550049 158.092209 4475.27002 158.467056 1609.819946 159.879837 1622.880005 175.118805 9677.019531 201.164261 1950.880005 212.90538 1732.579956 255.211243 2628.709961 283.24173 5013.430176 311.712921 2130.439941 468.320282 2411.629883 480.318939 4112.450195 521.369568 89526.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016275280 PEPMASS=402.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)23-17(15-24)19(26)22-14-11-10-12-16(21)20(27)28/h16-17,24H,2-15,21H2,1H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17+/m0/s1 INCHIAUX=VDPXEUBGPQGLOH-DLBZAZTESA-N PUBMED=AP_230.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275280 SCANS=2308 53.46423 1376.72998 57.070801 2230.25 67.054863 4639.549805 69.070663 2760.320068 70.065964 3534.669922 71.086143 2133.290039 79.054909 2944.629883 81.07048 5945.680176 83.086166 3009.399902 85.997452 1395.040039 88.112701 20548.990234 91.054733 3156.23999 93.070381 5336.22998 95.086067 8147.240234 97.06498 2648.5 97.101639 2661.75 99.044456 1819.72998 105.070122 16919.769531 107.085609 4770.669922 109.101479 3531.040039 113.096497 1559.619995 119.085709 3629.340088 120.236763 1749.73999 121.06514 22056.5 121.101212 4139.290039 122.068161 6015.660156 122.096916 10251.280273 123.071297 3149.310059 123.117142 2231.159912 124.073227 1830.359985 125.097893 1768.23999 125.107391 6743.180176 133.102142 2273.22998 135.116928 3125.27002 138.091476 4627.399902 144.080338 2128.26001 146.098511 1701.050049 147.116318 1980.800049 156.080597 3656.02002 159.118134 1785.459961 170.154587 1678.890015 174.091187 3617.100098 175.148102 2053.709961 202.086288 8047.580078 239.237564 2064.120117 282.434021 1915.219971 330.93985 1860.560059 332.293518 2286.0 346.31012 1740.27002 364.320648 2533.080078 384.325134 10167.469727 402.299255 5946.359863 402.351959 8430.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016275282 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_230.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275282 SCANS=2309 53.479969 1194.290039 55.01878 2291.050049 59.26545 1131.670044 69.347282 1189.800049 87.044609 12461.120117 94.065689 1612.640015 101.023888 1337.280029 105.22924 1384.119995 106.065491 2412.72998 115.039459 9895.30957 115.075722 7376.399902 115.962646 1232.699951 118.066017 1656.650024 120.044647 20963.179688 121.064987 4439.609863 130.065216 39611.078125 133.049637 1938.469971 133.325668 1374.699951 143.070312 53642.519531 144.044144 2132.76001 144.080811 18879.25 148.075668 80783.617188 154.064697 2177.570068 158.060089 51894.730469 158.073456 2456.600098 162.091278 59995.820312 172.075485 37873.730469 176.071289 2212.129883 190.086212 78470.960938 200.070587 42917.019531 218.081085 136026.703125 223.711105 1571.310059 234.962967 2077.790039 236.128464 5865.950195 236.163101 3003.290039 240.232788 2845.409912 246.112335 4820.399902 281.125336 1732.599976 281.176636 1530.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016275284 PEPMASS=493.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-isoleucine_L-threonine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C28H48N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32)29-25(22(3)6-2)27(33)30-26(23(4)31)28(34)35/h10-11,13-14,16-17,22-23,25-26,31H,5-9,12,15,18-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b11-10-,14-13-,17-16-/t22-,23-,25-,26+/m1/s1 INCHIAUX=DOAJGQGOPAYEPE-SPDKANDZSA-N PUBMED=AP_230.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275284 SCANS=2310 54.836769 1399.699951 56.77319 1548.920044 61.71022 1428.449951 61.981461 1414.119995 81.07029 2850.959961 84.081383 14317.849609 90.977142 3030.280029 92.553917 3874.22998 93.070221 2349.330078 95.086021 3550.969971 105.070259 4139.640137 107.085617 2351.850098 119.085297 2536.310059 121.101433 4274.310059 129.101883 2302.040039 130.08606 6676.209961 131.085159 1736.75 133.101349 2868.090088 135.11618 1985.439941 145.101135 2944.219971 147.112457 8545.660156 149.132263 5238.080078 159.117065 2289.679932 161.132095 3278.070068 166.441116 1907.5 173.132935 3902.969971 175.148117 6596.950195 187.148331 3189.48999 201.163651 4632.379883 205.12825 1971.800049 213.163208 2794.120117 215.179626 4358.529785 227.179855 3604.300049 255.210205 6806.600098 258.119446 4121.040039 258.146271 69588.84375 283.241302 21659.580078 288.921936 1864.040039 301.252258 3186.870117 311.234161 1780.150024 331.957245 2076.179932 394.312073 3266.860107 412.317261 1967.619995 425.418457 2093.22998 457.341522 21367.269531 475.289093 2572.25 475.35321 38354.390625 493.363037 22759.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016275286 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275286 SCANS=2311 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275289 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275289 SCANS=2312 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275291 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275291 SCANS=2313 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275293 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275293 SCANS=2314 53.842541 1083.689941 55.05497 2440.47998 66.187843 1210.199951 83.050003 2615.340088 87.998917 1320.27002 120.011612 6466.819824 120.995377 5107.72998 122.027222 9409.990234 128.070328 7305.470215 151.983276 6238.930176 153.999146 2775.080078 156.047821 5001.560059 156.064575 2302.719971 170.081085 1537.380005 172.427689 1708.430054 177.999161 2301.800049 202.053177 50597.339844 204.069031 10199.230469 237.587173 1346.97998 241.031128 8745.75 323.072662 3244.659912 337.026642 1489.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016275295 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275295 SCANS=2315 53.062691 1075.319946 53.822769 1198.569946 55.055161 8302.25 57.66151 1225.079956 63.642189 1188.73999 74.006798 1760.579956 76.021912 1239.819946 82.188164 1222.469971 83.045174 2026.430054 83.049828 37003.269531 83.261482 1335.040039 89.989906 1402.5 92.547493 1566.780029 105.001053 1398.47998 108.081047 2256.790039 115.605614 1697.219971 120.01104 1416.949951 120.995667 18288.150391 122.027443 6707.200195 152.070679 3973.879883 156.047607 3243.629883 170.081802 3207.699951 177.998459 1953.48999 202.053207 101277.1875 204.069351 7254.600098 310.475922 1636.619995 323.075012 2849.219971 323.245819 2414.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016275297 PEPMASS=295.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H22N2O4/c1-2-3-8-13(18)16-9-4-6-11(16)14(19)17-10-5-7-12(17)15(20)21/h2,11-12H,1,3-10H2,(H,20,21)/t11-,12-/m0/s1 INCHIAUX=MRYYMDBGEHPRDF-RYUDHWBXSA-N PUBMED=AP_230.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275297 SCANS=2316 51.220242 988.830017 57.897598 1028.900024 60.97393 1039.0 71.086113 4074.929932 74.956367 1138.030029 78.329971 1286.219971 86.097069 13085.150391 90.977203 13409.139648 99.080833 2134.199951 112.075783 3254.98999 117.104813 1293.430054 129.054886 1741.01001 130.065247 1742.300049 135.217896 1669.400024 148.075378 1703.959961 158.060089 1873.140015 158.964371 7479.759766 162.092163 1461.369995 180.137909 11591.450195 184.16954 10423.669922 190.086334 3188.850098 197.164749 21210.570312 200.071075 3104.98999 201.195831 6722.899902 201.604263 1475.209961 218.080521 5652.290039 248.854782 1337.01001 274.393646 1392.369995 295.238922 7429.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016275300 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275300 SCANS=2317 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275302 PEPMASS=402.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-threonine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H39N3O5/c1-3-4-5-6-7-8-9-13-17(25)22-16(12-10-11-14-21)19(26)23-18(15(2)24)20(27)28/h15-16,18,24H,3-14,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t15-,16+,18+/m1/s1 INCHIAUX=VKPLYFRTOPMMDR-RYRKJORJSA-N PUBMED=AP_230.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275302 SCANS=2318 53.46423 1376.72998 57.070801 2230.25 67.054863 4639.549805 69.070663 2760.320068 70.065964 3534.669922 71.086143 2133.290039 79.054909 2944.629883 81.07048 5945.680176 83.086166 3009.399902 85.997452 1395.040039 88.112701 20548.990234 91.054733 3156.23999 93.070381 5336.22998 95.086067 8147.240234 97.06498 2648.5 97.101639 2661.75 99.044456 1819.72998 105.070122 16919.769531 107.085609 4770.669922 109.101479 3531.040039 113.096497 1559.619995 119.085709 3629.340088 120.236763 1749.73999 121.06514 22056.5 121.101212 4139.290039 122.068161 6015.660156 122.096916 10251.280273 123.071297 3149.310059 123.117142 2231.159912 124.073227 1830.359985 125.097893 1768.23999 125.107391 6743.180176 133.102142 2273.22998 135.116928 3125.27002 138.091476 4627.399902 144.080338 2128.26001 146.098511 1701.050049 147.116318 1980.800049 156.080597 3656.02002 159.118134 1785.459961 170.154587 1678.890015 174.091187 3617.100098 175.148102 2053.709961 202.086288 8047.580078 239.237564 2064.120117 282.434021 1915.219971 330.93985 1860.560059 332.293518 2286.0 346.31012 1740.27002 364.320648 2533.080078 384.325134 10167.469727 402.299255 5946.359863 402.351959 8430.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016275304 PEPMASS=402.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)22-16(12-10-11-14-21)19(26)23-17(15-24)20(27)28/h16-17,24H,2-15,21H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=KLFSSQPHFDRGRR-IRXDYDNUSA-N PUBMED=AP_230.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275304 SCANS=2319 53.46423 1376.72998 57.070801 2230.25 67.054863 4639.549805 69.070663 2760.320068 70.065964 3534.669922 71.086143 2133.290039 79.054909 2944.629883 81.07048 5945.680176 83.086166 3009.399902 85.997452 1395.040039 88.112701 20548.990234 91.054733 3156.23999 93.070381 5336.22998 95.086067 8147.240234 97.06498 2648.5 97.101639 2661.75 99.044456 1819.72998 105.070122 16919.769531 107.085609 4770.669922 109.101479 3531.040039 113.096497 1559.619995 119.085709 3629.340088 120.236763 1749.73999 121.06514 22056.5 121.101212 4139.290039 122.068161 6015.660156 122.096916 10251.280273 123.071297 3149.310059 123.117142 2231.159912 124.073227 1830.359985 125.097893 1768.23999 125.107391 6743.180176 133.102142 2273.22998 135.116928 3125.27002 138.091476 4627.399902 144.080338 2128.26001 146.098511 1701.050049 147.116318 1980.800049 156.080597 3656.02002 159.118134 1785.459961 170.154587 1678.890015 174.091187 3617.100098 175.148102 2053.709961 202.086288 8047.580078 239.237564 2064.120117 282.434021 1915.219971 330.93985 1860.560059 332.293518 2286.0 346.31012 1740.27002 364.320648 2533.080078 384.325134 10167.469727 402.299255 5946.359863 402.351959 8430.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016275306 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_230.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275306 SCANS=2320 53.039581 2120.590088 53.922531 1745.76001 55.169529 1622.609985 58.783489 1517.359985 65.039833 1926.130005 69.070763 12914.480469 74.006607 6686.620117 74.097092 1985.160034 77.039436 2143.320068 77.916893 2155.889893 86.097054 285014.75 87.084198 2024.859985 91.054787 109820.546875 92.017212 3894.860107 93.070351 2883.73999 95.049637 45992.898438 103.05468 7282.779785 107.0495 7161.97998 108.948936 1643.52002 109.064972 3897.449951 118.065437 6873.299805 119.049362 229550.328125 120.01178 10368.070312 121.064857 10021.700195 123.04422 357819.59375 125.64122 1882.349976 131.992996 2683.0 132.101974 239176.15625 135.066406 2129.97998 136.075714 1030539.125 137.059662 5043.009766 147.044037 172022.84375 148.04274 2928.629883 164.000961 7299.02002 165.054611 826667.9375 167.533081 1951.77002 177.99852 6001.660156 182.081146 756001.625 185.64679 1916.579956 192.032257 19874.160156 194.047897 4463.799805 222.684158 1771.369995 256.136078 2299.379883 267.045624 2654.340088 268.263306 9544.709961 305.091766 1939.180054 313.051514 2425.23999 313.320343 5248.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275309 PEPMASS=402.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)22-14-11-10-12-16(21)19(26)23-17(15-24)20(27)28/h16-17,24H,2-15,21H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=FBBHAALZJSPCEZ-IRXDYDNUSA-N PUBMED=AP_230.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275309 SCANS=2321 53.46423 1376.72998 57.070801 2230.25 67.054863 4639.549805 69.070663 2760.320068 70.065964 3534.669922 71.086143 2133.290039 79.054909 2944.629883 81.07048 5945.680176 83.086166 3009.399902 85.997452 1395.040039 88.112701 20548.990234 91.054733 3156.23999 93.070381 5336.22998 95.086067 8147.240234 97.06498 2648.5 97.101639 2661.75 99.044456 1819.72998 105.070122 16919.769531 107.085609 4770.669922 109.101479 3531.040039 113.096497 1559.619995 119.085709 3629.340088 120.236763 1749.73999 121.06514 22056.5 121.101212 4139.290039 122.068161 6015.660156 122.096916 10251.280273 123.071297 3149.310059 123.117142 2231.159912 124.073227 1830.359985 125.097893 1768.23999 125.107391 6743.180176 133.102142 2273.22998 135.116928 3125.27002 138.091476 4627.399902 144.080338 2128.26001 146.098511 1701.050049 147.116318 1980.800049 156.080597 3656.02002 159.118134 1785.459961 170.154587 1678.890015 174.091187 3617.100098 175.148102 2053.709961 202.086288 8047.580078 239.237564 2064.120117 282.434021 1915.219971 330.93985 1860.560059 332.293518 2286.0 346.31012 1740.27002 364.320648 2533.080078 384.325134 10167.469727 402.299255 5946.359863 402.351959 8430.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016275311 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24-19(21)22-10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,26)(H,27,28)(H3,21,22,24,25)/t14-,15-/m0/s1 INCHIAUX=PCRRTQUUXNFJPY-GJZGRUSLSA-N PUBMED=AP_230.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275311 SCANS=2322 56.725449 1253.180054 64.027077 1454.030029 68.532043 1539.050049 69.034241 11199.589844 73.065376 2188.040039 79.181648 1387.73999 87.044563 5441.680176 89.060364 2105.840088 93.106071 1578.280029 102.077927 1567.97998 106.860497 1615.079956 115.075394 3388.560059 133.085587 4125.359863 147.187637 1598.48999 149.023636 1490.459961 155.070251 7315.100098 159.347733 1599.719971 204.439316 1515.329956 219.122406 2178.23999 321.121155 3539.280029 390.214172 6016.990234 408.225433 68651.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016275313 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275313 SCANS=2323 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275315 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_230.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275315 SCANS=2324 50.628891 1356.77002 55.97345 1477.410034 56.137218 1461.300049 77.039223 2179.840088 79.308197 1547.650024 84.081413 8199.969727 86.097023 10717.860352 91.049721 1854.790039 91.054779 55087.800781 93.07045 1888.130005 95.04969 23991.169922 103.054993 2380.320068 107.04969 5745.700195 109.065033 2779.530029 112.111923 1870.660034 118.065781 2634.870117 119.049347 130306.71875 121.064972 5357.330078 123.044212 194707.734375 125.585411 1714.099976 130.086502 3569.389893 133.074951 1995.449951 136.075714 668011.5 137.060059 2120.120117 147.044083 105245.59375 158.026031 2321.97998 160.075836 2684.550049 161.496841 1733.300049 165.054611 579805.5625 169.631882 2034.339966 172.075836 6194.279785 176.037521 3085.5 182.081146 590175.125 189.102631 2249.899902 200.070862 3716.360107 204.031815 5617.390137 247.044937 3884.340088 289.033295 2057.149902 289.120361 6976.560059 317.115753 24916.929688 346.17514 5473.660156 361.990387 2361.820068 363.202362 8045.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016275317 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_230.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275317 SCANS=2325 56.965611 4751.77002 60.738541 1068.959961 69.070587 2495.389893 84.044907 1293.949951 84.960297 13439.410156 86.097061 150122.75 92.547829 2584.360107 102.970573 4885.290039 112.039413 1595.300049 120.981087 3691.629883 132.10199 173450.296875 140.033997 7659.040039 141.714127 1379.079956 148.027786 1454.560059 158.044861 14263.650391 160.064621 6181.140137 161.046677 4350.75 176.022583 5054.419922 178.074707 2358.48999 188.05986 5082.200195 189.043091 6277.27002 206.069611 8454.240234 207.054047 6813.77002 216.054199 11518.169922 224.080307 19172.939453 234.06485 39315.621094 234.086121 1337.219971 252.074402 4352.27002 261.112213 7501.009766 279.121979 2182.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275320 PEPMASS=521.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H48N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(34)31-24(22-25(30)33)27(35)32-23(28(36)37)19-17-18-21-29/h6-7,9-10,12-13,23-24H,2-5,8,11,14-22,29H2,1H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/b7-6-,10-9-,13-12-/t23-,24-/m0/s1 INCHIAUX=NDNXBVWDOKZXJW-GPYVIZAMSA-N PUBMED=AP_230.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275320 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275320 SCANS=2326 57.017151 1717.069946 58.985641 1448.219971 58.994949 1635.189941 61.60614 1484.449951 64.918221 1580.27002 70.065826 3266.040039 71.977051 1416.630005 93.070396 2060.530029 95.086143 2305.439941 111.539413 1656.180054 116.070572 2006.949951 145.101395 2259.300049 147.11647 2547.590088 149.132767 2522.550049 158.092209 4475.27002 158.467056 1609.819946 159.879837 1622.880005 175.118805 9677.019531 201.164261 1950.880005 212.90538 1732.579956 255.211243 2628.709961 283.24173 5013.430176 311.712921 2130.439941 468.320282 2411.629883 480.318939 4112.450195 521.369568 89526.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016275322 PEPMASS=297.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O5/c1-2-3-4-7-12(18)15-10(9-17)13(19)16-8-5-6-11(16)14(20)21/h1,10-11,17H,3-9H2,(H,15,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PRHKIOWWRZDGQD-QWRGUYRKSA-N PUBMED=AP_230.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275322 SCANS=2327 55.01897 23784.380859 55.88662 1885.400024 69.034218 9992.099609 69.220497 1835.050049 77.039467 3331.840088 90.034737 6999.75 92.547684 3547.800049 103.054649 5303.149902 114.157784 2133.629883 115.054108 3243.889893 118.064919 3829.040039 120.044746 14197.679688 128.049759 2718.669922 128.500732 1817.52002 130.065231 18744.419922 132.044449 16162.080078 132.053253 2647.22998 132.080994 12421.5 142.065186 14368.660156 144.08046 3168.26001 146.023575 230162.65625 146.059982 51745.25 156.044159 32026.839844 160.075745 27479.859375 162.054794 230251.15625 164.034424 5254.850098 170.046021 3710.169922 170.059875 59824.949219 174.054886 2754568.0 188.07045 520854.90625 198.055023 7954.790039 204.101288 2852.27002 216.065323 1044616.5625 226.498566 1949.76001 232.927765 3211.350098 234.075851 75010.546875 248.091446 670689.125 250.937546 3843.290039 256.263885 3440.330078 277.860535 1789.859985 297.156952 2928.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275324 PEPMASS=556.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-isoleucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H53N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-30(37)36-31(25(3)5-2)32(38)35-29(33(39)40)23-26-24-34-28-21-19-18-20-27(26)28/h18-21,24-25,29,31,34H,4-17,22-23H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)/t25-,29-,31-/m0/s1 INCHIAUX=CBKIYZQDCJASEH-PYISFFCESA-N PUBMED=AP_230.mzML:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275324 SCANS=2328 50.524132 1951.540039 59.143181 2232.679932 71.086288 37376.320312 71.089897 3272.790039 79.054947 4837.459961 81.070793 12874.179688 83.061012 7093.939941 83.086159 3220.97998 85.867416 1921.839966 91.054939 6009.189941 93.070457 19732.509766 95.060944 490447.9375 95.085907 17466.650391 99.081017 5410.149902 105.07029 23146.060547 107.086037 17883.839844 109.101486 10706.200195 111.659561 2694.72998 112.087303 421725.75 117.071136 2499.169922 119.085716 21759.259766 121.10144 16857.789062 123.117188 2635.780029 124.216782 2713.449951 131.085617 12800.320312 133.101395 26043.220703 135.11705 11515.410156 145.101486 17510.759766 147.116928 18432.480469 147.875031 2921.969971 149.132568 52150.160156 157.100998 6968.180176 159.11676 19389.759766 161.132385 8235.5 163.147919 15762.200195 171.116684 4934.580078 173.132584 17403.800781 175.148102 53294.46875 185.132645 6652.680176 187.147995 17080.980469 189.164078 11393.0 192.149536 122359.398438 199.148087 6066.100098 200.157532 2415.949951 201.164062 21953.609375 210.160065 1952879.5 213.163498 11412.709961 215.17894 13846.209961 227.178955 21164.910156 239.18042 4040.469971 241.195953 9476.19043 283.242004 120508.96875 301.252167 13279.209961 416.132263 2905.409912 422.315735 11945.19043 440.326508 27795.279297 538.394897 5512.169922 556.30249 15834.120117 556.410522 100506.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016275326 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_230.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275326 SCANS=2329 51.922981 1085.640015 52.842499 1078.819946 53.679089 1118.47998 54.353249 1051.199951 56.050282 1074.23999 68.050217 1250.969971 70.065918 58996.21875 70.069801 2830.810059 72.746483 1089.98999 74.024193 1479.75 75.02681 1574.680054 77.295464 1155.97998 79.857948 1246.410034 80.228996 1283.680054 84.081253 1521.01001 84.292847 1236.589966 86.060501 2648.939941 90.055496 3507.550049 90.810623 1368.469971 92.554169 1214.530029 96.045197 2135.790039 97.42144 1219.130005 98.097023 11278.230469 100.544937 1217.660034 113.071289 47333.820312 114.055313 35598.761719 115.086777 2104.159912 138.091125 2407.22998 139.050415 8390.900391 141.06572 5312.830078 141.102539 3897.030029 142.086334 183723.328125 156.066269 1557.180054 166.053391 3623.659912 184.096649 14691.209961 185.091583 9279.419922 185.664001 1322.27002 187.107574 4819.25 193.402771 1344.47998 202.082565 1789.579956 213.086288 4705.919922 224.927841 1635.48999 231.097473 16819.609375 248.142197 2875.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016275328 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)41-36(4)39(44)42-37(40(45)46)34-35(2)3/h35-37H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=NSBDDNYAKOVOGR-BCRBLDSWSA-N PUBMED=AP_230.mzML:scan:3538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275328 SCANS=2330 58.08025 1920.27002 61.357559 2449.22998 63.015789 2159.110107 69.070457 2000.709961 72.044998 7469.240234 72.80928 2429.439941 74.91153 1838.75 81.070663 2234.340088 83.08622 2513.629883 88.112633 10982.639648 89.11602 2853.98999 92.552963 3183.939941 107.085823 2349.790039 114.091423 2772.439941 160.672806 1950.150024 274.823822 2162.540039 308.294373 55712.488281 350.34137 5397.149902 351.344696 15889.589844 352.347168 14735.589844 353.351257 7943.879883 426.323303 2427.919922 483.426941 2461.870117 545.620789 2739.620117 560.397766 2495.26001 575.010864 2598.98999 682.687683 2261.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016275331 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_230.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275331 SCANS=2331 53.98806 1364.810059 56.946621 1239.22998 61.05899 1080.22998 68.070107 1279.079956 75.140839 1301.469971 85.048378 1345.630005 90.401947 1346.369995 108.045013 2346.179932 120.260223 1268.01001 120.788368 1325.339966 130.679092 1392.439941 135.044037 18768.910156 154.554703 1378.859985 156.011429 3398.570068 156.076675 2220.399902 161.096008 19839.490234 171.112976 2632.399902 175.084427 4009.580078 193.094727 4664.850098 219.110489 2132.179932 265.116211 24120.529297 311.081482 5067.660156 311.157867 117544.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016275333 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-14(8-5-9-22-19(20)21)17(27)24-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=SWLLJEQWARWBHT-ZRNAQANOSA-N PUBMED=AP_230.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275333 SCANS=2332 56.725449 1253.180054 64.027077 1454.030029 68.532043 1539.050049 69.034241 11199.589844 73.065376 2188.040039 79.181648 1387.73999 87.044563 5441.680176 89.060364 2105.840088 93.106071 1578.280029 102.077927 1567.97998 106.860497 1615.079956 115.075394 3388.560059 133.085587 4125.359863 147.187637 1598.48999 149.023636 1490.459961 155.070251 7315.100098 159.347733 1599.719971 204.439316 1515.329956 219.122406 2178.23999 321.121155 3539.280029 390.214172 6016.990234 408.225433 68651.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016275335 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_230.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275335 SCANS=2333 56.965611 4751.77002 60.738541 1068.959961 69.070587 2495.389893 84.044907 1293.949951 84.960297 13439.410156 86.097061 150122.75 92.547829 2584.360107 102.970573 4885.290039 112.039413 1595.300049 120.981087 3691.629883 132.10199 173450.296875 140.033997 7659.040039 141.714127 1379.079956 148.027786 1454.560059 158.044861 14263.650391 160.064621 6181.140137 161.046677 4350.75 176.022583 5054.419922 178.074707 2358.48999 188.05986 5082.200195 189.043091 6277.27002 206.069611 8454.240234 207.054047 6813.77002 216.054199 11518.169922 224.080307 19172.939453 234.06485 39315.621094 234.086121 1337.219971 252.074402 4352.27002 261.112213 7501.009766 279.121979 2182.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275337 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275337 SCANS=2334 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275339 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_230.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275339 SCANS=2335 50.628891 1356.77002 55.97345 1477.410034 56.137218 1461.300049 77.039223 2179.840088 79.308197 1547.650024 84.081413 8199.969727 86.097023 10717.860352 91.049721 1854.790039 91.054779 55087.800781 93.07045 1888.130005 95.04969 23991.169922 103.054993 2380.320068 107.04969 5745.700195 109.065033 2779.530029 112.111923 1870.660034 118.065781 2634.870117 119.049347 130306.71875 121.064972 5357.330078 123.044212 194707.734375 125.585411 1714.099976 130.086502 3569.389893 133.074951 1995.449951 136.075714 668011.5 137.060059 2120.120117 147.044083 105245.59375 158.026031 2321.97998 160.075836 2684.550049 161.496841 1733.300049 165.054611 579805.5625 169.631882 2034.339966 172.075836 6194.279785 176.037521 3085.5 182.081146 590175.125 189.102631 2249.899902 200.070862 3716.360107 204.031815 5617.390137 247.044937 3884.340088 289.033295 2057.149902 289.120361 6976.560059 317.115753 24916.929688 346.17514 5473.660156 361.990387 2361.820068 363.202362 8045.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016275342 PEPMASS=556.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-tryptophan_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H53N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-30(37)35-29(32(38)36-31(33(39)40)25(3)5-2)23-26-24-34-28-21-19-18-20-27(26)28/h18-21,24-25,29,31,34H,4-17,22-23H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/t25-,29-,31-/m0/s1 INCHIAUX=BORZGPKAHHTJKQ-PYISFFCESA-N PUBMED=AP_230.mzML:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275342 SCANS=2336 50.524132 1951.540039 59.143181 2232.679932 71.086288 37376.320312 71.089897 3272.790039 79.054947 4837.459961 81.070793 12874.179688 83.061012 7093.939941 83.086159 3220.97998 85.867416 1921.839966 91.054939 6009.189941 93.070457 19732.509766 95.060944 490447.9375 95.085907 17466.650391 99.081017 5410.149902 105.07029 23146.060547 107.086037 17883.839844 109.101486 10706.200195 111.659561 2694.72998 112.087303 421725.75 117.071136 2499.169922 119.085716 21759.259766 121.10144 16857.789062 123.117188 2635.780029 124.216782 2713.449951 131.085617 12800.320312 133.101395 26043.220703 135.11705 11515.410156 145.101486 17510.759766 147.116928 18432.480469 147.875031 2921.969971 149.132568 52150.160156 157.100998 6968.180176 159.11676 19389.759766 161.132385 8235.5 163.147919 15762.200195 171.116684 4934.580078 173.132584 17403.800781 175.148102 53294.46875 185.132645 6652.680176 187.147995 17080.980469 189.164078 11393.0 192.149536 122359.398438 199.148087 6066.100098 200.157532 2415.949951 201.164062 21953.609375 210.160065 1952879.5 213.163498 11412.709961 215.17894 13846.209961 227.178955 21164.910156 239.18042 4040.469971 241.195953 9476.19043 283.242004 120508.96875 301.252167 13279.209961 416.132263 2905.409912 422.315735 11945.19043 440.326508 27795.279297 538.394897 5512.169922 556.30249 15834.120117 556.410522 100506.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016275344 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-9-13(19)16-7-5-4-6-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=SRXUMIQOENPWJH-DTIOYNMSSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275344 SCANS=2337 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275346 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275346 SCANS=2338 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275348 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)17-11(7-4-5-8-15)14(21)16-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=BNVYKNCKIHOAOW-DTIOYNMSSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275348 SCANS=2339 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275350 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275350 SCANS=2340 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275352 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_230.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275352 SCANS=2341 53.479969 1194.290039 55.01878 2291.050049 59.26545 1131.670044 69.347282 1189.800049 87.044609 12461.120117 94.065689 1612.640015 101.023888 1337.280029 105.22924 1384.119995 106.065491 2412.72998 115.039459 9895.30957 115.075722 7376.399902 115.962646 1232.699951 118.066017 1656.650024 120.044647 20963.179688 121.064987 4439.609863 130.065216 39611.078125 133.049637 1938.469971 133.325668 1374.699951 143.070312 53642.519531 144.044144 2132.76001 144.080811 18879.25 148.075668 80783.617188 154.064697 2177.570068 158.060089 51894.730469 158.073456 2456.600098 162.091278 59995.820312 172.075485 37873.730469 176.071289 2212.129883 190.086212 78470.960938 200.070587 42917.019531 218.081085 136026.703125 223.711105 1571.310059 234.962967 2077.790039 236.128464 5865.950195 236.163101 3003.290039 240.232788 2845.409912 246.112335 4820.399902 281.125336 1732.599976 281.176636 1530.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016275355 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275355 SCANS=2342 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275357 PEPMASS=571.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-tryptophan_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H54N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(38)37-30(24-26-25-36-29-21-16-15-19-27(26)29)32(39)35-23-18-17-20-28(34)33(40)41/h15-16,19,21,25,28,30,36H,2-14,17-18,20,22-24,34H2,1H3,(H,35,39)(H,37,38)(H,40,41)/t28-,30-/m0/s1 INCHIAUX=ZQPBICBBVDOCMN-JDXGNMNLSA-N PUBMED=AP_230.mzML:scan:2835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275357 SCANS=2343 53.88446 1818.920044 63.239231 1537.800049 71.244392 1681.02002 72.46843 1706.430054 74.546982 1757.130005 95.060806 12655.719727 100.572861 1784.780029 101.346283 1902.199951 103.160797 2115.22998 112.087433 27428.359375 125.657288 1789.76001 132.101486 2535.23999 138.067047 2270.439941 144.080399 2397.97998 147.11618 2977.820068 156.077011 11047.290039 240.53064 2005.22998 255.208984 2683.199951 275.829559 1955.930054 311.238892 2081.120117 401.877289 2092.449951 422.315674 9015.040039 440.32724 24168.640625 516.150146 2154.939941 571.421631 17461.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016275359 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_230.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275359 SCANS=2344 56.965611 4751.77002 60.738541 1068.959961 69.070587 2495.389893 84.044907 1293.949951 84.960297 13439.410156 86.097061 150122.75 92.547829 2584.360107 102.970573 4885.290039 112.039413 1595.300049 120.981087 3691.629883 132.10199 173450.296875 140.033997 7659.040039 141.714127 1379.079956 148.027786 1454.560059 158.044861 14263.650391 160.064621 6181.140137 161.046677 4350.75 176.022583 5054.419922 178.074707 2358.48999 188.05986 5082.200195 189.043091 6277.27002 206.069611 8454.240234 207.054047 6813.77002 216.054199 11518.169922 224.080307 19172.939453 234.06485 39315.621094 234.086121 1337.219971 252.074402 4352.27002 261.112213 7501.009766 279.121979 2182.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275361 PEPMASS=521.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C28H48N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(34)31-23(19-17-18-21-29)27(35)32-24(28(36)37)22-25(30)33/h6-7,9-10,12-13,23-24H,2-5,8,11,14-22,29H2,1H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)/b7-6-,10-9-,13-12-/t23-,24-/m0/s1 INCHIAUX=LLWFODMMHBMLPO-GPYVIZAMSA-N PUBMED=AP_230.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275361 SCANS=2345 57.017151 1717.069946 58.985641 1448.219971 58.994949 1635.189941 61.60614 1484.449951 64.918221 1580.27002 70.065826 3266.040039 71.977051 1416.630005 93.070396 2060.530029 95.086143 2305.439941 111.539413 1656.180054 116.070572 2006.949951 145.101395 2259.300049 147.11647 2547.590088 149.132767 2522.550049 158.092209 4475.27002 158.467056 1609.819946 159.879837 1622.880005 175.118805 9677.019531 201.164261 1950.880005 212.90538 1732.579956 255.211243 2628.709961 283.24173 5013.430176 311.712921 2130.439941 468.320282 2411.629883 480.318939 4112.450195 521.369568 89526.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016275363 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_230.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275363 SCANS=2346 51.02417 4144.47998 58.648159 2587.689941 59.976181 2451.719971 62.101479 2500.97998 65.039528 2886.429932 66.704918 2445.97998 77.038986 15932.0 79.054817 19850.630859 82.436111 2842.350098 91.054688 32661.980469 92.547859 3757.73999 93.070427 49491.890625 95.049629 15694.55957 103.054642 305337.03125 107.049477 89140.15625 118.065193 4110.209961 119.073563 4142.959961 120.081017 6524044.0 121.064743 5884.830078 131.049194 204570.109375 136.354126 3355.100098 148.075912 7156.950195 149.059769 169856.171875 166.086227 3707922.5 205.173645 3742.060059 215.241898 3759.189941 261.024872 3223.919922 293.005493 3316.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275366 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_230.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275366 SCANS=2347 52.474941 1113.050049 54.177299 1156.869995 59.282211 1656.869995 62.487141 1358.939941 68.97316 1550.780029 71.506393 1370.349976 78.574959 1307.180054 79.807587 1212.660034 92.546608 2378.179932 99.0448 3332.639893 120.081017 7899.399902 129.18399 1592.969971 143.105026 1424.359985 151.796432 1728.619995 166.086563 2498.699951 188.068222 110001.84375 279.737183 1547.079956 360.001678 1657.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016275368 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_230.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275368 SCANS=2348 57.007259 1075.280029 59.982922 1177.589966 70.065903 52923.210938 72.081413 1130.469971 84.866287 1257.76001 84.942192 1155.689941 86.637947 1316.699951 90.055557 9343.150391 91.058693 1372.469971 101.773697 1220.459961 112.112694 3290.179932 116.070908 228478.5 118.08606 1806.150024 122.027283 3502.219971 134.805054 1450.619995 151.983673 4676.430176 156.076385 1241.439941 163.637527 1402.069946 222.02948 1401.359985 228.158096 2223.48999 249.479538 1391.119995 250.953171 1396.640015 256.264679 1824.170044 273.163422 1751.160034 293.35434 1540.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016275370 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275370 SCANS=2349 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275372 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275372 SCANS=2350 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275374 PEPMASS=544.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-leucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C31H49N3O5/c1-4-5-6-7-8-9-10-11-12-13-18-28(35)30(37)33-26(19-22(2)3)29(36)34-27(31(38)39)20-23-21-32-25-17-15-14-16-24(23)25/h14-17,21-22,26-28,32,35H,4-13,18-20H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t26-,27-,28?/m0/s1 INCHIAUX=NWQXBKGYRFBRCM-ZLBDCPSSSA-N PUBMED=AP_230.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275374 SCANS=2351 51.504452 1449.420044 61.779171 1719.329956 74.154182 1536.22998 77.39431 1601.569946 77.917397 1689.199951 90.97757 2006.22998 93.070457 2508.429932 95.060921 31373.699219 98.631721 1967.660034 105.070374 2728.090088 111.128647 1984.459961 112.087357 42171.429688 119.086021 2662.429932 133.101151 2901.419922 138.066772 2120.419922 145.100525 3708.97998 147.117447 2235.290039 149.132645 2090.169922 159.117691 3489.25 161.133743 2252.01001 191.977081 1858.839966 192.231583 1770.170044 201.164139 3920.459961 214.255005 1762.02002 215.179977 2363.629883 227.178726 2214.080078 283.242065 7635.77002 407.265381 1975.97998 407.562073 2314.860107 422.316132 10875.839844 440.327484 30635.720703 526.361938 2934.590088 544.374878 62216.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016275376 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_230.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275376 SCANS=2352 53.039581 2120.590088 53.922531 1745.76001 55.169529 1622.609985 58.783489 1517.359985 65.039833 1926.130005 69.070763 12914.480469 74.006607 6686.620117 74.097092 1985.160034 77.039436 2143.320068 77.916893 2155.889893 86.097054 285014.75 87.084198 2024.859985 91.054787 109820.546875 92.017212 3894.860107 93.070351 2883.73999 95.049637 45992.898438 103.05468 7282.779785 107.0495 7161.97998 108.948936 1643.52002 109.064972 3897.449951 118.065437 6873.299805 119.049362 229550.328125 120.01178 10368.070312 121.064857 10021.700195 123.04422 357819.59375 125.64122 1882.349976 131.992996 2683.0 132.101974 239176.15625 135.066406 2129.97998 136.075714 1030539.125 137.059662 5043.009766 147.044037 172022.84375 148.04274 2928.629883 164.000961 7299.02002 165.054611 826667.9375 167.533081 1951.77002 177.99852 6001.660156 182.081146 756001.625 185.64679 1916.579956 192.032257 19874.160156 194.047897 4463.799805 222.684158 1771.369995 256.136078 2299.379883 267.045624 2654.340088 268.263306 9544.709961 305.091766 1939.180054 313.051514 2425.23999 313.320343 5248.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275378 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275378 SCANS=2353 52.421101 1330.75 56.050381 45864.839844 59.127281 1309.98999 61.01149 26745.990234 72.233681 1340.599976 74.024399 4953.5 74.0606 7278.350098 80.404602 1414.449951 84.045067 3273.379883 85.029114 2009.859985 86.096977 2007.189941 87.026802 11830.929688 96.810577 1473.849976 96.855782 1251.339966 102.055382 42884.570312 104.053253 227514.140625 104.854263 1480.050049 133.031815 260372.125 138.102661 2361.530029 140.033936 3370.699951 150.058319 552180.75 152.101395 14347.969727 158.044586 6178.509766 168.059387 8166.419922 186.069412 6043.990234 238.038437 1691.219971 256.049133 2502.320068 257.22287 1959.77002 307.163788 2262.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016275381 PEPMASS=544.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-isoleucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-19-27(35)29(36)34-28(22(3)5-2)30(37)33-26(31(38)39)20-23-21-32-25-18-16-15-17-24(23)25/h15-18,21-22,26-28,32,35H,4-14,19-20H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t22-,26-,27?,28-/m0/s1 INCHIAUX=CLNSTQJXMLPAIM-OFZWAZRWSA-N PUBMED=AP_230.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275381 SCANS=2354 51.504452 1449.420044 61.779171 1719.329956 74.154182 1536.22998 77.39431 1601.569946 77.917397 1689.199951 90.97757 2006.22998 93.070457 2508.429932 95.060921 31373.699219 98.631721 1967.660034 105.070374 2728.090088 111.128647 1984.459961 112.087357 42171.429688 119.086021 2662.429932 133.101151 2901.419922 138.066772 2120.419922 145.100525 3708.97998 147.117447 2235.290039 149.132645 2090.169922 159.117691 3489.25 161.133743 2252.01001 191.977081 1858.839966 192.231583 1770.170044 201.164139 3920.459961 214.255005 1762.02002 215.179977 2363.629883 227.178726 2214.080078 283.242065 7635.77002 407.265381 1975.97998 407.562073 2314.860107 422.316132 10875.839844 440.327484 30635.720703 526.361938 2934.590088 544.374878 62216.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016275382 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)16-8-5-4-7-11(15)14(21)17-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=RSUGCSBJPXURJD-DTIOYNMSSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275382 SCANS=2355 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275384 PEPMASS=521.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C28H48N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(34)32-24(22-25(30)33)27(35)31-21-18-17-19-23(29)28(36)37/h6-7,9-10,12-13,23-24H,2-5,8,11,14-22,29H2,1H3,(H2,30,33)(H,31,35)(H,32,34)(H,36,37)/b7-6-,10-9-,13-12-/t23-,24-/m0/s1 INCHIAUX=UFUZSTBCWGNRDF-GPYVIZAMSA-N PUBMED=AP_230.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275384 SCANS=2356 57.017151 1717.069946 58.985641 1448.219971 58.994949 1635.189941 61.60614 1484.449951 64.918221 1580.27002 70.065826 3266.040039 71.977051 1416.630005 93.070396 2060.530029 95.086143 2305.439941 111.539413 1656.180054 116.070572 2006.949951 145.101395 2259.300049 147.11647 2547.590088 149.132767 2522.550049 158.092209 4475.27002 158.467056 1609.819946 159.879837 1622.880005 175.118805 9677.019531 201.164261 1950.880005 212.90538 1732.579956 255.211243 2628.709961 283.24173 5013.430176 311.712921 2130.439941 468.320282 2411.629883 480.318939 4112.450195 521.369568 89526.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016275386 PEPMASS=530.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-lysine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C27H51N3O5S/c1-2-3-4-11-16-22(31)17-12-9-7-5-6-8-10-13-19-25(32)29-20-15-14-18-23(28)26(33)30-24(21-36)27(34)35/h9,12,22-24,31,36H,2-8,10-11,13-21,28H2,1H3,(H,29,32)(H,30,33)(H,34,35)/b12-9-/t22-,23+,24+/m1/s1 INCHIAUX=NUPIZJXSBFPZLW-UIVMFUHVSA-N PUBMED=AP_230.mzML:scan:2596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275386 SCANS=2357 64.687759 1691.25 78.388527 1759.390015 81.070541 3956.25 88.714958 1901.52002 91.055038 2562.429932 93.070427 4098.850098 95.060997 20833.990234 95.085876 4535.77002 101.484169 2047.01001 105.070374 5484.509766 107.085602 5868.149902 109.101593 4547.290039 112.08728 8512.700195 119.085663 5968.660156 121.101433 4962.310059 123.092194 6976.930176 131.085571 3576.689941 133.10141 4354.350098 135.116394 2615.27002 145.101059 6820.839844 147.117172 3878.540039 149.132629 8902.089844 155.081924 2423.330078 156.077042 5907.330078 159.117096 6000.830078 167.081467 25065.599609 170.38652 2001.469971 173.132553 4637.149902 175.14772 10031.379883 184.107864 50154.140625 187.148499 4060.75 189.164032 2638.689941 201.163757 6514.930176 213.163559 3703.47998 215.17984 4007.659912 227.179932 4904.02002 241.193573 2228.25 254.058609 2632.0 283.241638 19812.839844 301.249359 2131.840088 440.334229 2629.850098 494.336761 3022.629883 512.349426 8300.679688 530.358826 117333.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016275387 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275387 SCANS=2358 52.421101 1330.75 56.050381 45864.839844 59.127281 1309.98999 61.01149 26745.990234 72.233681 1340.599976 74.024399 4953.5 74.0606 7278.350098 80.404602 1414.449951 84.045067 3273.379883 85.029114 2009.859985 86.096977 2007.189941 87.026802 11830.929688 96.810577 1473.849976 96.855782 1251.339966 102.055382 42884.570312 104.053253 227514.140625 104.854263 1480.050049 133.031815 260372.125 138.102661 2361.530029 140.033936 3370.699951 150.058319 552180.75 152.101395 14347.969727 158.044586 6178.509766 168.059387 8166.419922 186.069412 6043.990234 238.038437 1691.219971 256.049133 2502.320068 257.22287 1959.77002 307.163788 2262.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016275389 PEPMASS=402.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)23-17(15-24)19(26)22-14-11-10-12-16(21)20(27)28/h16-17,24H,2-15,21H2,1H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=VDPXEUBGPQGLOH-IRXDYDNUSA-N PUBMED=AP_230.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275389 SCANS=2359 53.46423 1376.72998 57.070801 2230.25 67.054863 4639.549805 69.070663 2760.320068 70.065964 3534.669922 71.086143 2133.290039 79.054909 2944.629883 81.07048 5945.680176 83.086166 3009.399902 85.997452 1395.040039 88.112701 20548.990234 91.054733 3156.23999 93.070381 5336.22998 95.086067 8147.240234 97.06498 2648.5 97.101639 2661.75 99.044456 1819.72998 105.070122 16919.769531 107.085609 4770.669922 109.101479 3531.040039 113.096497 1559.619995 119.085709 3629.340088 120.236763 1749.73999 121.06514 22056.5 121.101212 4139.290039 122.068161 6015.660156 122.096916 10251.280273 123.071297 3149.310059 123.117142 2231.159912 124.073227 1830.359985 125.097893 1768.23999 125.107391 6743.180176 133.102142 2273.22998 135.116928 3125.27002 138.091476 4627.399902 144.080338 2128.26001 146.098511 1701.050049 147.116318 1980.800049 156.080597 3656.02002 159.118134 1785.459961 170.154587 1678.890015 174.091187 3617.100098 175.148102 2053.709961 202.086288 8047.580078 239.237564 2064.120117 282.434021 1915.219971 330.93985 1860.560059 332.293518 2286.0 346.31012 1740.27002 364.320648 2533.080078 384.325134 10167.469727 402.299255 5946.359863 402.351959 8430.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016275391 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBENHHHUKSESFB-ZZMAAMMKSA-N PUBMED=AP_230.mzML:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275391 SCANS=2360 50.267509 1488.25 57.070641 2567.830078 61.31213 1619.25 64.206306 1772.26001 66.801453 1936.329956 71.08596 2348.560059 82.801483 1991.170044 87.044662 5315.120117 89.06028 146622.875 90.063606 23305.619141 107.070557 12092.450195 108.073532 3044.889893 114.944969 1736.22998 130.086243 8258.379883 133.085922 154296.03125 134.089386 39218.519531 136.039581 1854.97998 137.373291 2047.390015 144.080765 85085.09375 151.096298 2237.139893 155.624405 1974.369995 161.106903 11975.580078 177.112015 46224.050781 178.115112 14704.290039 189.263199 2267.73999 195.123932 2181.149902 221.138107 3883.560059 239.148056 6875.569824 240.15239 3302.780029 283.172852 4607.580078 284.177307 5307.540039 313.975433 2246.560059 327.201263 33425.710938 328.20459 39712.570312 339.430481 2646.189941 411.302795 2540.590088 423.336548 7224.470215 527.425049 5981.330078 527.497009 5929.399902 547.263062 2331.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016275394 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275394 SCANS=2361 52.421101 1330.75 56.050381 45864.839844 59.127281 1309.98999 61.01149 26745.990234 72.233681 1340.599976 74.024399 4953.5 74.0606 7278.350098 80.404602 1414.449951 84.045067 3273.379883 85.029114 2009.859985 86.096977 2007.189941 87.026802 11830.929688 96.810577 1473.849976 96.855782 1251.339966 102.055382 42884.570312 104.053253 227514.140625 104.854263 1480.050049 133.031815 260372.125 138.102661 2361.530029 140.033936 3370.699951 150.058319 552180.75 152.101395 14347.969727 158.044586 6178.509766 168.059387 8166.419922 186.069412 6043.990234 238.038437 1691.219971 256.049133 2502.320068 257.22287 1959.77002 307.163788 2262.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016275396 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_230.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275396 SCANS=2362 56.965611 4751.77002 60.738541 1068.959961 69.070587 2495.389893 84.044907 1293.949951 84.960297 13439.410156 86.097061 150122.75 92.547829 2584.360107 102.970573 4885.290039 112.039413 1595.300049 120.981087 3691.629883 132.10199 173450.296875 140.033997 7659.040039 141.714127 1379.079956 148.027786 1454.560059 158.044861 14263.650391 160.064621 6181.140137 161.046677 4350.75 176.022583 5054.419922 178.074707 2358.48999 188.05986 5082.200195 189.043091 6277.27002 206.069611 8454.240234 207.054047 6813.77002 216.054199 11518.169922 224.080307 19172.939453 234.06485 39315.621094 234.086121 1337.219971 252.074402 4352.27002 261.112213 7501.009766 279.121979 2182.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275398 PEPMASS=493.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-threonine_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H48N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)30-26(23(4)31)27(33)29-24(28(34)35)21-22(2)3/h9-10,12-13,15-16,22-24,26,31H,5-8,11,14,17-21H2,1-4H3,(H,29,33)(H,30,32)(H,34,35)/b10-9-,13-12-,16-15-/t23-,24+,26+/m1/s1 INCHIAUX=MWPAJJXKIGMOCB-QAZKOKKHSA-N PUBMED=AP_230.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275398 SCANS=2363 54.836769 1399.699951 56.77319 1548.920044 61.71022 1428.449951 61.981461 1414.119995 81.07029 2850.959961 84.081383 14317.849609 90.977142 3030.280029 92.553917 3874.22998 93.070221 2349.330078 95.086021 3550.969971 105.070259 4139.640137 107.085617 2351.850098 119.085297 2536.310059 121.101433 4274.310059 129.101883 2302.040039 130.08606 6676.209961 131.085159 1736.75 133.101349 2868.090088 135.11618 1985.439941 145.101135 2944.219971 147.112457 8545.660156 149.132263 5238.080078 159.117065 2289.679932 161.132095 3278.070068 166.441116 1907.5 173.132935 3902.969971 175.148117 6596.950195 187.148331 3189.48999 201.163651 4632.379883 205.12825 1971.800049 213.163208 2794.120117 215.179626 4358.529785 227.179855 3604.300049 255.210205 6806.600098 258.119446 4121.040039 258.146271 69588.84375 283.241302 21659.580078 288.921936 1864.040039 301.252258 3186.870117 311.234161 1780.150024 331.957245 2076.179932 394.312073 3266.860107 412.317261 1967.619995 425.418457 2093.22998 457.341522 21367.269531 475.289093 2572.25 475.35321 38354.390625 493.363037 22759.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016275400 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_230.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275400 SCANS=2364 53.039581 2120.590088 53.922531 1745.76001 55.169529 1622.609985 58.783489 1517.359985 65.039833 1926.130005 69.070763 12914.480469 74.006607 6686.620117 74.097092 1985.160034 77.039436 2143.320068 77.916893 2155.889893 86.097054 285014.75 87.084198 2024.859985 91.054787 109820.546875 92.017212 3894.860107 93.070351 2883.73999 95.049637 45992.898438 103.05468 7282.779785 107.0495 7161.97998 108.948936 1643.52002 109.064972 3897.449951 118.065437 6873.299805 119.049362 229550.328125 120.01178 10368.070312 121.064857 10021.700195 123.04422 357819.59375 125.64122 1882.349976 131.992996 2683.0 132.101974 239176.15625 135.066406 2129.97998 136.075714 1030539.125 137.059662 5043.009766 147.044037 172022.84375 148.04274 2928.629883 164.000961 7299.02002 165.054611 826667.9375 167.533081 1951.77002 177.99852 6001.660156 182.081146 756001.625 185.64679 1916.579956 192.032257 19874.160156 194.047897 4463.799805 222.684158 1771.369995 256.136078 2299.379883 267.045624 2654.340088 268.263306 9544.709961 305.091766 1939.180054 313.051514 2425.23999 313.320343 5248.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275402 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(15(21)22)16-14(20)12(17-13(19)10(2)18)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=RIHWQGBSWQKVNN-CABZTGNLSA-N PUBMED=AP_230.mzML:scan:1760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275402 SCANS=2365 54.386608 1117.77002 67.529083 1372.97998 95.60849 1347.439941 129.069672 2694.280029 130.06514 11878.900391 135.019012 1315.280029 142.065079 2294.840088 143.073181 1540.280029 144.080673 6965.580078 154.064896 3698.620117 156.044357 2560.22998 156.080994 3111.199951 158.059998 42138.289062 158.095947 3350.98999 160.075912 1502.599976 162.054535 2156.120117 170.060104 16313.389648 172.075699 29110.330078 174.054886 32872.609375 178.636246 1653.869995 186.090714 9394.379883 196.427322 1378.52002 198.055023 9020.669922 200.070557 42575.699219 200.106995 5510.529785 216.06604 2480.399902 228.102356 3383.300049 230.081497 1784.619995 244.060211 4070.350098 262.070709 3115.409912 272.091583 31272.779297 284.001404 1434.449951 290.102264 11017.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016275404 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_230.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275404 SCANS=2366 53.98806 1364.810059 56.946621 1239.22998 61.05899 1080.22998 68.070107 1279.079956 75.140839 1301.469971 85.048378 1345.630005 90.401947 1346.369995 108.045013 2346.179932 120.260223 1268.01001 120.788368 1325.339966 130.679092 1392.439941 135.044037 18768.910156 154.554703 1378.859985 156.011429 3398.570068 156.076675 2220.399902 161.096008 19839.490234 171.112976 2632.399902 175.084427 4009.580078 193.094727 4664.850098 219.110489 2132.179932 265.116211 24120.529297 311.081482 5067.660156 311.157867 117544.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016275407 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_230.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275407 SCANS=2367 52.421101 1330.75 56.050381 45864.839844 59.127281 1309.98999 61.01149 26745.990234 72.233681 1340.599976 74.024399 4953.5 74.0606 7278.350098 80.404602 1414.449951 84.045067 3273.379883 85.029114 2009.859985 86.096977 2007.189941 87.026802 11830.929688 96.810577 1473.849976 96.855782 1251.339966 102.055382 42884.570312 104.053253 227514.140625 104.854263 1480.050049 133.031815 260372.125 138.102661 2361.530029 140.033936 3370.699951 150.058319 552180.75 152.101395 14347.969727 158.044586 6178.509766 168.059387 8166.419922 186.069412 6043.990234 238.038437 1691.219971 256.049133 2502.320068 257.22287 1959.77002 307.163788 2262.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016275409 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)41-36(4)39(44)42-38(40(45)46)35(3)6-2/h35-36,38H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ULDGKKHTQVDCAD-LYDQXETESA-N PUBMED=AP_230.mzML:scan:3538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275409 SCANS=2368 58.08025 1920.27002 61.357559 2449.22998 63.015789 2159.110107 69.070457 2000.709961 72.044998 7469.240234 72.80928 2429.439941 74.91153 1838.75 81.070663 2234.340088 83.08622 2513.629883 88.112633 10982.639648 89.11602 2853.98999 92.552963 3183.939941 107.085823 2349.790039 114.091423 2772.439941 160.672806 1950.150024 274.823822 2162.540039 308.294373 55712.488281 350.34137 5397.149902 351.344696 15889.589844 352.347168 14735.589844 353.351257 7943.879883 426.323303 2427.919922 483.426941 2461.870117 545.620789 2739.620117 560.397766 2495.26001 575.010864 2598.98999 682.687683 2261.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016275411 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_230.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275411 SCANS=2369 53.039581 2120.590088 53.922531 1745.76001 55.169529 1622.609985 58.783489 1517.359985 65.039833 1926.130005 69.070763 12914.480469 74.006607 6686.620117 74.097092 1985.160034 77.039436 2143.320068 77.916893 2155.889893 86.097054 285014.75 87.084198 2024.859985 91.054787 109820.546875 92.017212 3894.860107 93.070351 2883.73999 95.049637 45992.898438 103.05468 7282.779785 107.0495 7161.97998 108.948936 1643.52002 109.064972 3897.449951 118.065437 6873.299805 119.049362 229550.328125 120.01178 10368.070312 121.064857 10021.700195 123.04422 357819.59375 125.64122 1882.349976 131.992996 2683.0 132.101974 239176.15625 135.066406 2129.97998 136.075714 1030539.125 137.059662 5043.009766 147.044037 172022.84375 148.04274 2928.629883 164.000961 7299.02002 165.054611 826667.9375 167.533081 1951.77002 177.99852 6001.660156 182.081146 756001.625 185.64679 1916.579956 192.032257 19874.160156 194.047897 4463.799805 222.684158 1771.369995 256.136078 2299.379883 267.045624 2654.340088 268.263306 9544.709961 305.091766 1939.180054 313.051514 2425.23999 313.320343 5248.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275413 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24(19(21)22)9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H3,21,22)(H,23,27)(H,28,29)/t12?,14-,15-/m0/s1 INCHIAUX=UEOJSAGKKKCYQQ-ZRNAQANOSA-N PUBMED=AP_230.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275413 SCANS=2370 56.725449 1253.180054 64.027077 1454.030029 68.532043 1539.050049 69.034241 11199.589844 73.065376 2188.040039 79.181648 1387.73999 87.044563 5441.680176 89.060364 2105.840088 93.106071 1578.280029 102.077927 1567.97998 106.860497 1615.079956 115.075394 3388.560059 133.085587 4125.359863 147.187637 1598.48999 149.023636 1490.459961 155.070251 7315.100098 159.347733 1599.719971 204.439316 1515.329956 219.122406 2178.23999 321.121155 3539.280029 390.214172 6016.990234 408.225433 68651.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016275414 PEPMASS=544.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-tryptophan_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H49N3O5/c1-4-5-6-7-8-9-10-11-12-13-18-28(35)30(37)33-26(29(36)34-27(31(38)39)19-22(2)3)20-23-21-32-25-17-15-14-16-24(23)25/h14-17,21-22,26-28,32,35H,4-13,18-20H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t26-,27-,28?/m0/s1 INCHIAUX=MOIATRSWWJIJNZ-ZLBDCPSSSA-N PUBMED=AP_230.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275414 SCANS=2371 51.504452 1449.420044 61.779171 1719.329956 74.154182 1536.22998 77.39431 1601.569946 77.917397 1689.199951 90.97757 2006.22998 93.070457 2508.429932 95.060921 31373.699219 98.631721 1967.660034 105.070374 2728.090088 111.128647 1984.459961 112.087357 42171.429688 119.086021 2662.429932 133.101151 2901.419922 138.066772 2120.419922 145.100525 3708.97998 147.117447 2235.290039 149.132645 2090.169922 159.117691 3489.25 161.133743 2252.01001 191.977081 1858.839966 192.231583 1770.170044 201.164139 3920.459961 214.255005 1762.02002 215.179977 2363.629883 227.178726 2214.080078 283.242065 7635.77002 407.265381 1975.97998 407.562073 2314.860107 422.316132 10875.839844 440.327484 30635.720703 526.361938 2934.590088 544.374878 62216.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016275416 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_230.mzML:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275416 SCANS=2372 53.842541 1083.689941 55.05497 2440.47998 66.187843 1210.199951 83.050003 2615.340088 87.998917 1320.27002 120.011612 6466.819824 120.995377 5107.72998 122.027222 9409.990234 128.070328 7305.470215 151.983276 6238.930176 153.999146 2775.080078 156.047821 5001.560059 156.064575 2302.719971 170.081085 1537.380005 172.427689 1708.430054 177.999161 2301.800049 202.053177 50597.339844 204.069031 10199.230469 237.587173 1346.97998 241.031128 8745.75 323.072662 3244.659912 337.026642 1489.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016275418 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_230.mzML:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275418 SCANS=2373 53.062691 1075.319946 53.822769 1198.569946 55.055161 8302.25 57.66151 1225.079956 63.642189 1188.73999 74.006798 1760.579956 76.021912 1239.819946 82.188164 1222.469971 83.045174 2026.430054 83.049828 37003.269531 83.261482 1335.040039 89.989906 1402.5 92.547493 1566.780029 105.001053 1398.47998 108.081047 2256.790039 115.605614 1697.219971 120.01104 1416.949951 120.995667 18288.150391 122.027443 6707.200195 152.070679 3973.879883 156.047607 3243.629883 170.081802 3207.699951 177.998459 1953.48999 202.053207 101277.1875 204.069351 7254.600098 310.475922 1636.619995 323.075012 2849.219971 323.245819 2414.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016275421 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_230.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275421 SCANS=2374 52.421101 1330.75 56.050381 45864.839844 59.127281 1309.98999 61.01149 26745.990234 72.233681 1340.599976 74.024399 4953.5 74.0606 7278.350098 80.404602 1414.449951 84.045067 3273.379883 85.029114 2009.859985 86.096977 2007.189941 87.026802 11830.929688 96.810577 1473.849976 96.855782 1251.339966 102.055382 42884.570312 104.053253 227514.140625 104.854263 1480.050049 133.031815 260372.125 138.102661 2361.530029 140.033936 3370.699951 150.058319 552180.75 152.101395 14347.969727 158.044586 6178.509766 168.059387 8166.419922 186.069412 6043.990234 238.038437 1691.219971 256.049133 2502.320068 257.22287 1959.77002 307.163788 2262.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016275423 PEPMASS=493.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-leucine_L-threonine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H48N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)29-24(21-22(2)3)27(33)30-26(23(4)31)28(34)35/h9-10,12-13,15-16,22-24,26,31H,5-8,11,14,17-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b10-9-,13-12-,16-15-/t23-,24+,26+/m1/s1 INCHIAUX=YZWMVBVQNSGCKH-QAZKOKKHSA-N PUBMED=AP_230.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275423 SCANS=2375 54.836769 1399.699951 56.77319 1548.920044 61.71022 1428.449951 61.981461 1414.119995 81.07029 2850.959961 84.081383 14317.849609 90.977142 3030.280029 92.553917 3874.22998 93.070221 2349.330078 95.086021 3550.969971 105.070259 4139.640137 107.085617 2351.850098 119.085297 2536.310059 121.101433 4274.310059 129.101883 2302.040039 130.08606 6676.209961 131.085159 1736.75 133.101349 2868.090088 135.11618 1985.439941 145.101135 2944.219971 147.112457 8545.660156 149.132263 5238.080078 159.117065 2289.679932 161.132095 3278.070068 166.441116 1907.5 173.132935 3902.969971 175.148117 6596.950195 187.148331 3189.48999 201.163651 4632.379883 205.12825 1971.800049 213.163208 2794.120117 215.179626 4358.529785 227.179855 3604.300049 255.210205 6806.600098 258.119446 4121.040039 258.146271 69588.84375 283.241302 21659.580078 288.921936 1864.040039 301.252258 3186.870117 311.234161 1780.150024 331.957245 2076.179932 394.312073 3266.860107 412.317261 1967.619995 425.418457 2093.22998 457.341522 21367.269531 475.289093 2572.25 475.35321 38354.390625 493.363037 22759.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016275425 PEPMASS=295.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H22N2O4/c1-3-10(2)13(18)16-8-4-6-11(16)14(19)17-9-5-7-12(17)15(20)21/h3,11-12H,4-9H2,1-2H3,(H,20,21)/b10-3+/t11-,12-/m0/s1 INCHIAUX=UAZVRDHKNRZUFT-HQCZBSGJSA-N PUBMED=AP_230.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275425 SCANS=2376 51.220242 988.830017 57.897598 1028.900024 60.97393 1039.0 71.086113 4074.929932 74.956367 1138.030029 78.329971 1286.219971 86.097069 13085.150391 90.977203 13409.139648 99.080833 2134.199951 112.075783 3254.98999 117.104813 1293.430054 129.054886 1741.01001 130.065247 1742.300049 135.217896 1669.400024 148.075378 1703.959961 158.060089 1873.140015 158.964371 7479.759766 162.092163 1461.369995 180.137909 11591.450195 184.16954 10423.669922 190.086334 3188.850098 197.164749 21210.570312 200.071075 3104.98999 201.195831 6722.899902 201.604263 1475.209961 218.080521 5652.290039 248.854782 1337.01001 274.393646 1392.369995 295.238922 7429.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016275427 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_230.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275427 SCANS=2377 51.02417 4144.47998 58.648159 2587.689941 59.976181 2451.719971 62.101479 2500.97998 65.039528 2886.429932 66.704918 2445.97998 77.038986 15932.0 79.054817 19850.630859 82.436111 2842.350098 91.054688 32661.980469 92.547859 3757.73999 93.070427 49491.890625 95.049629 15694.55957 103.054642 305337.03125 107.049477 89140.15625 118.065193 4110.209961 119.073563 4142.959961 120.081017 6524044.0 121.064743 5884.830078 131.049194 204570.109375 136.354126 3355.100098 148.075912 7156.950195 149.059769 169856.171875 166.086227 3707922.5 205.173645 3742.060059 215.241898 3759.189941 261.024872 3223.919922 293.005493 3316.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275429 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_230.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275429 SCANS=2378 52.474941 1113.050049 54.177299 1156.869995 59.282211 1656.869995 62.487141 1358.939941 68.97316 1550.780029 71.506393 1370.349976 78.574959 1307.180054 79.807587 1212.660034 92.546608 2378.179932 99.0448 3332.639893 120.081017 7899.399902 129.18399 1592.969971 143.105026 1424.359985 151.796432 1728.619995 166.086563 2498.699951 188.068222 110001.84375 279.737183 1547.079956 360.001678 1657.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016275432 PEPMASS=521.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H48N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(33)32-26(34)22-23(30)27(35)31-24(28(36)37)19-17-18-21-29/h6-7,9-10,12-13,23-24H,2-5,8,11,14-22,29-30H2,1H3,(H,31,35)(H,36,37)(H,32,33,34)/b7-6-,10-9-,13-12-/t23-,24-/m0/s1 INCHIAUX=QMDBYHZFNBYYTP-GPYVIZAMSA-N PUBMED=AP_230.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275432 SCANS=2379 57.017151 1717.069946 58.985641 1448.219971 58.994949 1635.189941 61.60614 1484.449951 64.918221 1580.27002 70.065826 3266.040039 71.977051 1416.630005 93.070396 2060.530029 95.086143 2305.439941 111.539413 1656.180054 116.070572 2006.949951 145.101395 2259.300049 147.11647 2547.590088 149.132767 2522.550049 158.092209 4475.27002 158.467056 1609.819946 159.879837 1622.880005 175.118805 9677.019531 201.164261 1950.880005 212.90538 1732.579956 255.211243 2628.709961 283.24173 5013.430176 311.712921 2130.439941 468.320282 2411.629883 480.318939 4112.450195 521.369568 89526.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016275434 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275434 SCANS=2380 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275436 PEPMASS=544.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_D-isoleucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-19-27(35)29(36)34-28(22(3)5-2)30(37)33-26(31(38)39)20-23-21-32-25-18-16-15-17-24(23)25/h15-18,21-22,26-28,32,35H,4-14,19-20H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t22-,26+,27?,28-/m1/s1 INCHIAUX=CLNSTQJXMLPAIM-RSGSJDJPSA-N PUBMED=AP_230.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275436 SCANS=2381 51.504452 1449.420044 61.779171 1719.329956 74.154182 1536.22998 77.39431 1601.569946 77.917397 1689.199951 90.97757 2006.22998 93.070457 2508.429932 95.060921 31373.699219 98.631721 1967.660034 105.070374 2728.090088 111.128647 1984.459961 112.087357 42171.429688 119.086021 2662.429932 133.101151 2901.419922 138.066772 2120.419922 145.100525 3708.97998 147.117447 2235.290039 149.132645 2090.169922 159.117691 3489.25 161.133743 2252.01001 191.977081 1858.839966 192.231583 1770.170044 201.164139 3920.459961 214.255005 1762.02002 215.179977 2363.629883 227.178726 2214.080078 283.242065 7635.77002 407.265381 1975.97998 407.562073 2314.860107 422.316132 10875.839844 440.327484 30635.720703 526.361938 2934.590088 544.374878 62216.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016275438 PEPMASS=311.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-threonine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H22N2O5/c1-3-4-5-8-12(19)17-9-6-7-11(17)14(20)16-13(10(2)18)15(21)22/h1,10-11,13,18H,4-9H2,2H3,(H,16,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=ZLQKYLJETLVDNP-MDZLAQPJSA-N PUBMED=AP_230.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275438 SCANS=2382 50.80109 970.070007 60.61282 1264.079956 69.325089 1409.150024 70.427361 1380.25 83.844421 1395.339966 85.066498 1366.709961 104.103111 1210.040039 132.044342 1466.579956 135.044189 16844.830078 137.609406 1479.910034 146.023621 9035.070312 146.060455 3309.469971 160.075653 2754.189941 161.095886 17923.279297 162.054642 9960.30957 163.343399 1777.119995 170.059799 2621.570068 174.054916 144263.609375 188.070816 25836.179688 216.04512 3207.699951 216.065506 57343.578125 216.086151 3358.639893 225.842819 1451.469971 234.075333 2749.469971 237.103333 1797.73999 248.091553 41727.589844 311.163513 8936.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016275440 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275440 SCANS=2383 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275443 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_230.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275443 SCANS=2384 53.039581 2120.590088 53.922531 1745.76001 55.169529 1622.609985 58.783489 1517.359985 65.039833 1926.130005 69.070763 12914.480469 74.006607 6686.620117 74.097092 1985.160034 77.039436 2143.320068 77.916893 2155.889893 86.097054 285014.75 87.084198 2024.859985 91.054787 109820.546875 92.017212 3894.860107 93.070351 2883.73999 95.049637 45992.898438 103.05468 7282.779785 107.0495 7161.97998 108.948936 1643.52002 109.064972 3897.449951 118.065437 6873.299805 119.049362 229550.328125 120.01178 10368.070312 121.064857 10021.700195 123.04422 357819.59375 125.64122 1882.349976 131.992996 2683.0 132.101974 239176.15625 135.066406 2129.97998 136.075714 1030539.125 137.059662 5043.009766 147.044037 172022.84375 148.04274 2928.629883 164.000961 7299.02002 165.054611 826667.9375 167.533081 1951.77002 177.99852 6001.660156 182.081146 756001.625 185.64679 1916.579956 192.032257 19874.160156 194.047897 4463.799805 222.684158 1771.369995 256.136078 2299.379883 267.045624 2654.340088 268.263306 9544.709961 305.091766 1939.180054 313.051514 2425.23999 313.320343 5248.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275445 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275445 SCANS=2385 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275447 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275447 SCANS=2386 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275449 PEPMASS=521.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCCC[C@H](N)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C28H48N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(33)31-21-18-17-19-23(29)27(35)32-26(34)22-24(30)28(36)37/h6-7,9-10,12-13,23-24H,2-5,8,11,14-22,29-30H2,1H3,(H,31,33)(H,36,37)(H,32,34,35)/b7-6-,10-9-,13-12-/t23-,24-/m0/s1 INCHIAUX=FCLMOSJAVPZMBU-GPYVIZAMSA-N PUBMED=AP_230.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275449 SCANS=2387 57.017151 1717.069946 58.985641 1448.219971 58.994949 1635.189941 61.60614 1484.449951 64.918221 1580.27002 70.065826 3266.040039 71.977051 1416.630005 93.070396 2060.530029 95.086143 2305.439941 111.539413 1656.180054 116.070572 2006.949951 145.101395 2259.300049 147.11647 2547.590088 149.132767 2522.550049 158.092209 4475.27002 158.467056 1609.819946 159.879837 1622.880005 175.118805 9677.019531 201.164261 1950.880005 212.90538 1732.579956 255.211243 2628.709961 283.24173 5013.430176 311.712921 2130.439941 468.320282 2411.629883 480.318939 4112.450195 521.369568 89526.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016275451 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_230.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275451 SCANS=2388 53.98806 1364.810059 56.946621 1239.22998 61.05899 1080.22998 68.070107 1279.079956 75.140839 1301.469971 85.048378 1345.630005 90.401947 1346.369995 108.045013 2346.179932 120.260223 1268.01001 120.788368 1325.339966 130.679092 1392.439941 135.044037 18768.910156 154.554703 1378.859985 156.011429 3398.570068 156.076675 2220.399902 161.096008 19839.490234 171.112976 2632.399902 175.084427 4009.580078 193.094727 4664.850098 219.110489 2132.179932 265.116211 24120.529297 311.081482 5067.660156 311.157867 117544.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016275454 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275454 SCANS=2389 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275456 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275456 SCANS=2390 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275458 PEPMASS=521.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NC(=O)C[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C28H48N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(33)32-26(34)22-24(30)27(35)31-21-18-17-19-23(29)28(36)37/h6-7,9-10,12-13,23-24H,2-5,8,11,14-22,29-30H2,1H3,(H,31,35)(H,36,37)(H,32,33,34)/b7-6-,10-9-,13-12-/t23-,24-/m0/s1 INCHIAUX=SXOSTSILCZRFEQ-GPYVIZAMSA-N PUBMED=AP_230.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275458 SCANS=2391 57.017151 1717.069946 58.985641 1448.219971 58.994949 1635.189941 61.60614 1484.449951 64.918221 1580.27002 70.065826 3266.040039 71.977051 1416.630005 93.070396 2060.530029 95.086143 2305.439941 111.539413 1656.180054 116.070572 2006.949951 145.101395 2259.300049 147.11647 2547.590088 149.132767 2522.550049 158.092209 4475.27002 158.467056 1609.819946 159.879837 1622.880005 175.118805 9677.019531 201.164261 1950.880005 212.90538 1732.579956 255.211243 2628.709961 283.24173 5013.430176 311.712921 2130.439941 468.320282 2411.629883 480.318939 4112.450195 521.369568 89526.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016275460 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_230.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275460 SCANS=2392 57.007259 1075.280029 59.982922 1177.589966 70.065903 52923.210938 72.081413 1130.469971 84.866287 1257.76001 84.942192 1155.689941 86.637947 1316.699951 90.055557 9343.150391 91.058693 1372.469971 101.773697 1220.459961 112.112694 3290.179932 116.070908 228478.5 118.08606 1806.150024 122.027283 3502.219971 134.805054 1450.619995 151.983673 4676.430176 156.076385 1241.439941 163.637527 1402.069946 222.02948 1401.359985 228.158096 2223.48999 249.479538 1391.119995 250.953171 1396.640015 256.264679 1824.170044 273.163422 1751.160034 293.35434 1540.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016275462 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-19(21)22-9-5-8-14(20)18(28)29/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,26)(H,28,29)(H3,21,22,24,27)/t12?,14-,15-/m0/s1 INCHIAUX=XAFUAFVGAYEXIJ-ZRNAQANOSA-N PUBMED=AP_230.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275462 SCANS=2393 56.725449 1253.180054 64.027077 1454.030029 68.532043 1539.050049 69.034241 11199.589844 73.065376 2188.040039 79.181648 1387.73999 87.044563 5441.680176 89.060364 2105.840088 93.106071 1578.280029 102.077927 1567.97998 106.860497 1615.079956 115.075394 3388.560059 133.085587 4125.359863 147.187637 1598.48999 149.023636 1490.459961 155.070251 7315.100098 159.347733 1599.719971 204.439316 1515.329956 219.122406 2178.23999 321.121155 3539.280029 390.214172 6016.990234 408.225433 68651.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016275465 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275465 SCANS=2394 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275467 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36+,38-/m1/s1 INCHIAUX=ZXBDGIHUKOUKSQ-KAVYFVQBSA-N PUBMED=AP_230.mzML:scan:3538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275467 SCANS=2395 58.08025 1920.27002 61.357559 2449.22998 63.015789 2159.110107 69.070457 2000.709961 72.044998 7469.240234 72.80928 2429.439941 74.91153 1838.75 81.070663 2234.340088 83.08622 2513.629883 88.112633 10982.639648 89.11602 2853.98999 92.552963 3183.939941 107.085823 2349.790039 114.091423 2772.439941 160.672806 1950.150024 274.823822 2162.540039 308.294373 55712.488281 350.34137 5397.149902 351.344696 15889.589844 352.347168 14735.589844 353.351257 7943.879883 426.323303 2427.919922 483.426941 2461.870117 545.620789 2739.620117 560.397766 2495.26001 575.010864 2598.98999 682.687683 2261.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016275469 PEPMASS=402.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)22-17(15-24)19(26)23-16(20(27)28)12-10-11-14-21/h16-17,24H,2-15,21H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17+/m0/s1 INCHIAUX=WYMWIBKSKIDZQJ-DLBZAZTESA-N PUBMED=AP_230.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275469 SCANS=2396 53.46423 1376.72998 57.070801 2230.25 67.054863 4639.549805 69.070663 2760.320068 70.065964 3534.669922 71.086143 2133.290039 79.054909 2944.629883 81.07048 5945.680176 83.086166 3009.399902 85.997452 1395.040039 88.112701 20548.990234 91.054733 3156.23999 93.070381 5336.22998 95.086067 8147.240234 97.06498 2648.5 97.101639 2661.75 99.044456 1819.72998 105.070122 16919.769531 107.085609 4770.669922 109.101479 3531.040039 113.096497 1559.619995 119.085709 3629.340088 120.236763 1749.73999 121.06514 22056.5 121.101212 4139.290039 122.068161 6015.660156 122.096916 10251.280273 123.071297 3149.310059 123.117142 2231.159912 124.073227 1830.359985 125.097893 1768.23999 125.107391 6743.180176 133.102142 2273.22998 135.116928 3125.27002 138.091476 4627.399902 144.080338 2128.26001 146.098511 1701.050049 147.116318 1980.800049 156.080597 3656.02002 159.118134 1785.459961 170.154587 1678.890015 174.091187 3617.100098 175.148102 2053.709961 202.086288 8047.580078 239.237564 2064.120117 282.434021 1915.219971 330.93985 1860.560059 332.293518 2286.0 346.31012 1740.27002 364.320648 2533.080078 384.325134 10167.469727 402.299255 5946.359863 402.351959 8430.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016275471 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)42-37(34-35(2)3)39(44)41-36(4)40(45)46/h35-37H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=SGXRMCACFYVAAC-BCRBLDSWSA-N PUBMED=AP_230.mzML:scan:3538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275471 SCANS=2397 58.08025 1920.27002 61.357559 2449.22998 63.015789 2159.110107 69.070457 2000.709961 72.044998 7469.240234 72.80928 2429.439941 74.91153 1838.75 81.070663 2234.340088 83.08622 2513.629883 88.112633 10982.639648 89.11602 2853.98999 92.552963 3183.939941 107.085823 2349.790039 114.091423 2772.439941 160.672806 1950.150024 274.823822 2162.540039 308.294373 55712.488281 350.34137 5397.149902 351.344696 15889.589844 352.347168 14735.589844 353.351257 7943.879883 426.323303 2427.919922 483.426941 2461.870117 545.620789 2739.620117 560.397766 2495.26001 575.010864 2598.98999 682.687683 2261.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016275473 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_230.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275473 SCANS=2398 55.05518 7424.859863 57.070789 25609.320312 58.322281 1265.530029 70.065903 17767.789062 71.049828 1773.310059 71.069359 2352.02002 80.376442 1526.430054 81.070457 2418.159912 83.086159 10995.429688 88.112801 4782.009766 89.60128 1775.420044 95.086037 1638.119995 98.984734 11927.519531 101.096497 22526.259766 106.369766 1560.329956 107.085564 1654.619995 112.882149 1504.969971 116.070923 49709.128906 116.995064 1628.98999 117.074471 11689.370117 124.999786 2956.860107 142.683777 1756.449951 143.010391 10239.419922 144.080734 38091.339844 149.02356 2785.070068 161.107651 2904.51001 168.418716 1699.339966 186.18631 2006.449951 189.839676 1561.079956 199.072952 62624.398438 214.217026 2868.060059 236.105591 1873.380005 243.099976 3542.889893 299.161438 19650.570312 340.944855 1619.180054 381.320099 26168.859375 399.15097 2827.52002 407.694611 1648.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016275476 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_230.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275476 SCANS=2399 55.05518 7424.859863 57.070789 25609.320312 58.322281 1265.530029 70.065903 17767.789062 71.049828 1773.310059 71.069359 2352.02002 80.376442 1526.430054 81.070457 2418.159912 83.086159 10995.429688 88.112801 4782.009766 89.60128 1775.420044 95.086037 1638.119995 98.984734 11927.519531 101.096497 22526.259766 106.369766 1560.329956 107.085564 1654.619995 112.882149 1504.969971 116.070923 49709.128906 116.995064 1628.98999 117.074471 11689.370117 124.999786 2956.860107 142.683777 1756.449951 143.010391 10239.419922 144.080734 38091.339844 149.02356 2785.070068 161.107651 2904.51001 168.418716 1699.339966 186.18631 2006.449951 189.839676 1561.079956 199.072952 62624.398438 214.217026 2868.060059 236.105591 1873.380005 243.099976 3542.889893 299.161438 19650.570312 340.944855 1619.180054 381.320099 26168.859375 399.15097 2827.52002 407.694611 1648.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016275478 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275478 SCANS=2400 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275480 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_230.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275480 SCANS=2401 51.02417 4144.47998 58.648159 2587.689941 59.976181 2451.719971 62.101479 2500.97998 65.039528 2886.429932 66.704918 2445.97998 77.038986 15932.0 79.054817 19850.630859 82.436111 2842.350098 91.054688 32661.980469 92.547859 3757.73999 93.070427 49491.890625 95.049629 15694.55957 103.054642 305337.03125 107.049477 89140.15625 118.065193 4110.209961 119.073563 4142.959961 120.081017 6524044.0 121.064743 5884.830078 131.049194 204570.109375 136.354126 3355.100098 148.075912 7156.950195 149.059769 169856.171875 166.086227 3707922.5 205.173645 3742.060059 215.241898 3759.189941 261.024872 3223.919922 293.005493 3316.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275482 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_230.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275482 SCANS=2402 52.474941 1113.050049 54.177299 1156.869995 59.282211 1656.869995 62.487141 1358.939941 68.97316 1550.780029 71.506393 1370.349976 78.574959 1307.180054 79.807587 1212.660034 92.546608 2378.179932 99.0448 3332.639893 120.081017 7899.399902 129.18399 1592.969971 143.105026 1424.359985 151.796432 1728.619995 166.086563 2498.699951 188.068222 110001.84375 279.737183 1547.079956 360.001678 1657.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016275484 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_230.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275484 SCANS=2403 56.965611 4751.77002 60.738541 1068.959961 69.070587 2495.389893 84.044907 1293.949951 84.960297 13439.410156 86.097061 150122.75 92.547829 2584.360107 102.970573 4885.290039 112.039413 1595.300049 120.981087 3691.629883 132.10199 173450.296875 140.033997 7659.040039 141.714127 1379.079956 148.027786 1454.560059 158.044861 14263.650391 160.064621 6181.140137 161.046677 4350.75 176.022583 5054.419922 178.074707 2358.48999 188.05986 5082.200195 189.043091 6277.27002 206.069611 8454.240234 207.054047 6813.77002 216.054199 11518.169922 224.080307 19172.939453 234.06485 39315.621094 234.086121 1337.219971 252.074402 4352.27002 261.112213 7501.009766 279.121979 2182.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275487 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_230.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275487 SCANS=2404 53.479969 1194.290039 55.01878 2291.050049 59.26545 1131.670044 69.347282 1189.800049 87.044609 12461.120117 94.065689 1612.640015 101.023888 1337.280029 105.22924 1384.119995 106.065491 2412.72998 115.039459 9895.30957 115.075722 7376.399902 115.962646 1232.699951 118.066017 1656.650024 120.044647 20963.179688 121.064987 4439.609863 130.065216 39611.078125 133.049637 1938.469971 133.325668 1374.699951 143.070312 53642.519531 144.044144 2132.76001 144.080811 18879.25 148.075668 80783.617188 154.064697 2177.570068 158.060089 51894.730469 158.073456 2456.600098 162.091278 59995.820312 172.075485 37873.730469 176.071289 2212.129883 190.086212 78470.960938 200.070587 42917.019531 218.081085 136026.703125 223.711105 1571.310059 234.962967 2077.790039 236.128464 5865.950195 236.163101 3003.290039 240.232788 2845.409912 246.112335 4820.399902 281.125336 1732.599976 281.176636 1530.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016275489 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_230.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275489 SCANS=2405 55.05518 7424.859863 57.070789 25609.320312 58.322281 1265.530029 70.065903 17767.789062 71.049828 1773.310059 71.069359 2352.02002 80.376442 1526.430054 81.070457 2418.159912 83.086159 10995.429688 88.112801 4782.009766 89.60128 1775.420044 95.086037 1638.119995 98.984734 11927.519531 101.096497 22526.259766 106.369766 1560.329956 107.085564 1654.619995 112.882149 1504.969971 116.070923 49709.128906 116.995064 1628.98999 117.074471 11689.370117 124.999786 2956.860107 142.683777 1756.449951 143.010391 10239.419922 144.080734 38091.339844 149.02356 2785.070068 161.107651 2904.51001 168.418716 1699.339966 186.18631 2006.449951 189.839676 1561.079956 199.072952 62624.398438 214.217026 2868.060059 236.105591 1873.380005 243.099976 3542.889893 299.161438 19650.570312 340.944855 1619.180054 381.320099 26168.859375 399.15097 2827.52002 407.694611 1648.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016275491 PEPMASS=556.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-leucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C33H53N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(37)35-29(22-25(2)3)32(38)36-30(33(39)40)23-26-24-34-28-20-18-17-19-27(26)28/h17-20,24-25,29-30,34H,4-16,21-23H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/t29-,30-/m0/s1 INCHIAUX=VFMJRBYPLAPYJE-KYJUHHDHSA-N PUBMED=AP_230.mzML:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275491 SCANS=2406 50.524132 1951.540039 59.143181 2232.679932 71.086288 37376.320312 71.089897 3272.790039 79.054947 4837.459961 81.070793 12874.179688 83.061012 7093.939941 83.086159 3220.97998 85.867416 1921.839966 91.054939 6009.189941 93.070457 19732.509766 95.060944 490447.9375 95.085907 17466.650391 99.081017 5410.149902 105.07029 23146.060547 107.086037 17883.839844 109.101486 10706.200195 111.659561 2694.72998 112.087303 421725.75 117.071136 2499.169922 119.085716 21759.259766 121.10144 16857.789062 123.117188 2635.780029 124.216782 2713.449951 131.085617 12800.320312 133.101395 26043.220703 135.11705 11515.410156 145.101486 17510.759766 147.116928 18432.480469 147.875031 2921.969971 149.132568 52150.160156 157.100998 6968.180176 159.11676 19389.759766 161.132385 8235.5 163.147919 15762.200195 171.116684 4934.580078 173.132584 17403.800781 175.148102 53294.46875 185.132645 6652.680176 187.147995 17080.980469 189.164078 11393.0 192.149536 122359.398438 199.148087 6066.100098 200.157532 2415.949951 201.164062 21953.609375 210.160065 1952879.5 213.163498 11412.709961 215.17894 13846.209961 227.178955 21164.910156 239.18042 4040.469971 241.195953 9476.19043 283.242004 120508.96875 301.252167 13279.209961 416.132263 2905.409912 422.315735 11945.19043 440.326508 27795.279297 538.394897 5512.169922 556.30249 15834.120117 556.410522 100506.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016275493 PEPMASS=295.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-isoleucine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H22N2O4/c1-4-7-12(18)17-9-6-8-11(17)14(19)16-13(15(20)21)10(3)5-2/h10-11,13H,5-6,8-9H2,1-3H3,(H,16,19)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=QVMKOHGGPJGUIT-GVXVVHGQSA-N PUBMED=AP_230.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275493 SCANS=2407 51.220242 988.830017 57.897598 1028.900024 60.97393 1039.0 71.086113 4074.929932 74.956367 1138.030029 78.329971 1286.219971 86.097069 13085.150391 90.977203 13409.139648 99.080833 2134.199951 112.075783 3254.98999 117.104813 1293.430054 129.054886 1741.01001 130.065247 1742.300049 135.217896 1669.400024 148.075378 1703.959961 158.060089 1873.140015 158.964371 7479.759766 162.092163 1461.369995 180.137909 11591.450195 184.16954 10423.669922 190.086334 3188.850098 197.164749 21210.570312 200.071075 3104.98999 201.195831 6722.899902 201.604263 1475.209961 218.080521 5652.290039 248.854782 1337.01001 274.393646 1392.369995 295.238922 7429.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016275495 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_230.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275495 SCANS=2408 53.039581 2120.590088 53.922531 1745.76001 55.169529 1622.609985 58.783489 1517.359985 65.039833 1926.130005 69.070763 12914.480469 74.006607 6686.620117 74.097092 1985.160034 77.039436 2143.320068 77.916893 2155.889893 86.097054 285014.75 87.084198 2024.859985 91.054787 109820.546875 92.017212 3894.860107 93.070351 2883.73999 95.049637 45992.898438 103.05468 7282.779785 107.0495 7161.97998 108.948936 1643.52002 109.064972 3897.449951 118.065437 6873.299805 119.049362 229550.328125 120.01178 10368.070312 121.064857 10021.700195 123.04422 357819.59375 125.64122 1882.349976 131.992996 2683.0 132.101974 239176.15625 135.066406 2129.97998 136.075714 1030539.125 137.059662 5043.009766 147.044037 172022.84375 148.04274 2928.629883 164.000961 7299.02002 165.054611 826667.9375 167.533081 1951.77002 177.99852 6001.660156 182.081146 756001.625 185.64679 1916.579956 192.032257 19874.160156 194.047897 4463.799805 222.684158 1771.369995 256.136078 2299.379883 267.045624 2654.340088 268.263306 9544.709961 305.091766 1939.180054 313.051514 2425.23999 313.320343 5248.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275497 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_230.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275497 SCANS=2409 50.555038 1372.869995 53.704529 1363.310059 65.039253 1916.089966 71.04969 6740.870117 84.776283 1617.680054 89.038818 8860.469727 89.060402 2152.449951 92.050072 3295.209961 95.049507 2416.040039 95.060806 13031.799805 96.064041 4134.810059 98.0606 9327.389648 99.038353 3008.090088 99.044479 38573.789062 112.087173 8446.320312 113.089882 2025.660034 116.049683 11893.860352 116.070961 24326.259766 118.0653 14999.790039 132.044662 1940.099976 134.060028 9053.919922 144.044403 156333.875 149.047089 3660.580078 162.054718 26336.029297 188.034149 689462.0 202.084229 2018.400024 206.044022 3948.790039 216.06543 517663.46875 229.060379 2393.75 234.075943 123382.117188 258.11261 2943.850098 265.210754 5061.379883 270.026703 2056.939941 349.155945 2217.47998 349.201569 2169.610107 349.246002 11239.639648 349.318634 26283.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016275500 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_230.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275500 SCANS=2410 52.26466 1466.569946 61.232609 1312.689941 62.78944 1564.98999 64.702652 1502.01001 64.946571 1358.469971 65.492104 1367.01001 67.6017 1470.72998 77.039398 2193.129883 79.950462 1437.030029 84.044853 2549.300049 84.081329 9913.040039 91.054787 92932.039062 95.04966 36434.070312 95.059837 1794.359985 98.517632 1489.920044 103.054527 4875.180176 107.0495 7740.149902 108.08046 2004.209961 109.065117 3136.560059 116.96656 9839.349609 118.065308 4741.72998 119.0494 192476.546875 121.065147 7947.799805 123.044243 284082.65625 136.075745 884319.6875 137.059433 4494.97998 137.98909 2164.780029 139.981979 5464.52002 141.997833 5679.859863 144.065613 7424.680176 147.044067 143545.40625 153.99823 4067.540039 165.054642 727469.6875 172.00827 152695.78125 173.988144 4658.959961 178.56546 1626.23999 182.081207 531700.8125 186.024002 3144.370117 186.995407 3006.810059 200.00322 137551.421875 219.278595 1466.48999 223.019104 4573.879883 224.325668 1565.849976 237.099213 2209.439941 237.123245 34055.769531 255.045349 7308.160156 255.133224 10362.490234 258.67041 1720.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016275502 PEPMASS=544.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-tryptophan_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-19-27(35)30(37)33-26(29(36)34-28(31(38)39)22(3)5-2)20-23-21-32-25-18-16-15-17-24(23)25/h15-18,21-22,26-28,32,35H,4-14,19-20H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t22-,26-,27?,28-/m0/s1 INCHIAUX=IICZWHOONJKHPR-OFZWAZRWSA-N PUBMED=AP_230.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275502 SCANS=2411 51.504452 1449.420044 61.779171 1719.329956 74.154182 1536.22998 77.39431 1601.569946 77.917397 1689.199951 90.97757 2006.22998 93.070457 2508.429932 95.060921 31373.699219 98.631721 1967.660034 105.070374 2728.090088 111.128647 1984.459961 112.087357 42171.429688 119.086021 2662.429932 133.101151 2901.419922 138.066772 2120.419922 145.100525 3708.97998 147.117447 2235.290039 149.132645 2090.169922 159.117691 3489.25 161.133743 2252.01001 191.977081 1858.839966 192.231583 1770.170044 201.164139 3920.459961 214.255005 1762.02002 215.179977 2363.629883 227.178726 2214.080078 283.242065 7635.77002 407.265381 1975.97998 407.562073 2314.860107 422.316132 10875.839844 440.327484 30635.720703 526.361938 2934.590088 544.374878 62216.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016275504 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-7-5-4-6-11(15)14(21)17-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=BLQCHTURDHFMTD-DTIOYNMSSA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275504 SCANS=2412 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275506 PEPMASS=297.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N2O5/c1-2-3-4-7-12(18)16-8-5-6-11(16)13(19)15-10(9-17)14(20)21/h1,10-11,17H,3-9H2,(H,15,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=NZVSGUWQKNUZAL-QWRGUYRKSA-N PUBMED=AP_230.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275506 SCANS=2413 55.01897 23784.380859 55.88662 1885.400024 69.034218 9992.099609 69.220497 1835.050049 77.039467 3331.840088 90.034737 6999.75 92.547684 3547.800049 103.054649 5303.149902 114.157784 2133.629883 115.054108 3243.889893 118.064919 3829.040039 120.044746 14197.679688 128.049759 2718.669922 128.500732 1817.52002 130.065231 18744.419922 132.044449 16162.080078 132.053253 2647.22998 132.080994 12421.5 142.065186 14368.660156 144.08046 3168.26001 146.023575 230162.65625 146.059982 51745.25 156.044159 32026.839844 160.075745 27479.859375 162.054794 230251.15625 164.034424 5254.850098 170.046021 3710.169922 170.059875 59824.949219 174.054886 2754568.0 188.07045 520854.90625 198.055023 7954.790039 204.101288 2852.27002 216.065323 1044616.5625 226.498566 1949.76001 232.927765 3211.350098 234.075851 75010.546875 248.091446 670689.125 250.937546 3843.290039 256.263885 3440.330078 277.860535 1789.859985 297.156952 2928.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275508 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275508 SCANS=2414 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275509 PEPMASS=529.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-histidine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H44N4O5/c1-2-3-4-5-6-7-8-9-10-14-17-26(34)28(36)32-24(19-23-20-30-21-31-23)27(35)33-25(29(37)38)18-22-15-12-11-13-16-22/h11-13,15-16,20-21,24-26,34H,2-10,14,17-19H2,1H3,(H,30,31)(H,32,36)(H,33,35)(H,37,38)/t24-,25-,26?/m0/s1 INCHIAUX=IBJMTLXUSCMWDT-NPGWBMRXSA-N PUBMED=AP_230.mzML:scan:2960 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275509 SCANS=2415 54.42506 1280.609985 62.274212 1547.800049 63.944229 1324.140015 115.639061 1789.030029 121.065292 13382.620117 122.068321 6650.830078 132.034622 2287.919922 156.08017 1734.550049 173.133301 2730.25 175.148056 1780.920044 256.214935 2553.649902 330.252502 2186.780029 467.175262 1838.26001 529.335388 9124.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016275511 PEPMASS=402.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)22-17(15-24)19(26)23-16(20(27)28)12-10-11-14-21/h16-17,24H,2-15,21H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=WYMWIBKSKIDZQJ-IRXDYDNUSA-N PUBMED=AP_230.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275511 SCANS=2416 53.46423 1376.72998 57.070801 2230.25 67.054863 4639.549805 69.070663 2760.320068 70.065964 3534.669922 71.086143 2133.290039 79.054909 2944.629883 81.07048 5945.680176 83.086166 3009.399902 85.997452 1395.040039 88.112701 20548.990234 91.054733 3156.23999 93.070381 5336.22998 95.086067 8147.240234 97.06498 2648.5 97.101639 2661.75 99.044456 1819.72998 105.070122 16919.769531 107.085609 4770.669922 109.101479 3531.040039 113.096497 1559.619995 119.085709 3629.340088 120.236763 1749.73999 121.06514 22056.5 121.101212 4139.290039 122.068161 6015.660156 122.096916 10251.280273 123.071297 3149.310059 123.117142 2231.159912 124.073227 1830.359985 125.097893 1768.23999 125.107391 6743.180176 133.102142 2273.22998 135.116928 3125.27002 138.091476 4627.399902 144.080338 2128.26001 146.098511 1701.050049 147.116318 1980.800049 156.080597 3656.02002 159.118134 1785.459961 170.154587 1678.890015 174.091187 3617.100098 175.148102 2053.709961 202.086288 8047.580078 239.237564 2064.120117 282.434021 1915.219971 330.93985 1860.560059 332.293518 2286.0 346.31012 1740.27002 364.320648 2533.080078 384.325134 10167.469727 402.299255 5946.359863 402.351959 8430.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016275513 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275513 SCANS=2417 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275515 PEPMASS=556.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_D-isoleucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C33H53N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-30(37)36-31(25(3)5-2)32(38)35-29(33(39)40)23-26-24-34-28-21-19-18-20-27(26)28/h18-21,24-25,29,31,34H,4-17,22-23H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)/t25-,29+,31-/m1/s1 INCHIAUX=CBKIYZQDCJASEH-JEVIFJNESA-N PUBMED=AP_230.mzML:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275515 SCANS=2418 50.524132 1951.540039 59.143181 2232.679932 71.086288 37376.320312 71.089897 3272.790039 79.054947 4837.459961 81.070793 12874.179688 83.061012 7093.939941 83.086159 3220.97998 85.867416 1921.839966 91.054939 6009.189941 93.070457 19732.509766 95.060944 490447.9375 95.085907 17466.650391 99.081017 5410.149902 105.07029 23146.060547 107.086037 17883.839844 109.101486 10706.200195 111.659561 2694.72998 112.087303 421725.75 117.071136 2499.169922 119.085716 21759.259766 121.10144 16857.789062 123.117188 2635.780029 124.216782 2713.449951 131.085617 12800.320312 133.101395 26043.220703 135.11705 11515.410156 145.101486 17510.759766 147.116928 18432.480469 147.875031 2921.969971 149.132568 52150.160156 157.100998 6968.180176 159.11676 19389.759766 161.132385 8235.5 163.147919 15762.200195 171.116684 4934.580078 173.132584 17403.800781 175.148102 53294.46875 185.132645 6652.680176 187.147995 17080.980469 189.164078 11393.0 192.149536 122359.398438 199.148087 6066.100098 200.157532 2415.949951 201.164062 21953.609375 210.160065 1952879.5 213.163498 11412.709961 215.17894 13846.209961 227.178955 21164.910156 239.18042 4040.469971 241.195953 9476.19043 283.242004 120508.96875 301.252167 13279.209961 416.132263 2905.409912 422.315735 11945.19043 440.326508 27795.279297 538.394897 5512.169922 556.30249 15834.120117 556.410522 100506.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016275517 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_230.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275517 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275517 SCANS=2419 57.007259 1075.280029 59.982922 1177.589966 70.065903 52923.210938 72.081413 1130.469971 84.866287 1257.76001 84.942192 1155.689941 86.637947 1316.699951 90.055557 9343.150391 91.058693 1372.469971 101.773697 1220.459961 112.112694 3290.179932 116.070908 228478.5 118.08606 1806.150024 122.027283 3502.219971 134.805054 1450.619995 151.983673 4676.430176 156.076385 1241.439941 163.637527 1402.069946 222.02948 1401.359985 228.158096 2223.48999 249.479538 1391.119995 250.953171 1396.640015 256.264679 1824.170044 273.163422 1751.160034 293.35434 1540.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016275519 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_230.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275519 SCANS=2420 53.55257 1004.669983 55.054909 2068.340088 56.39571 1011.830017 56.965481 2075.540039 58.066002 1950.660034 65.12075 1142.459961 72.081551 57152.019531 74.0243 2888.219971 74.472351 1206.959961 77.944656 1245.040039 84.04493 3010.399902 84.081337 12837.19043 100.076149 3898.51001 101.060112 17858.5 102.055389 21998.710938 107.070389 1519.439941 112.007103 1229.650024 112.039413 2310.550049 112.112389 55131.300781 116.07122 1931.0 118.086456 116934.070312 123.477417 1400.02002 129.138626 46065.441406 129.148209 2956.98999 130.017334 2589.399902 130.086334 27081.820312 140.034286 5065.339844 142.122589 2461.23999 155.117538 2077.310059 158.044647 8401.25 163.500336 1461.849976 201.159546 56614.03125 206.015625 4620.77002 224.026596 9830.30957 234.010223 4019.97998 275.244049 30253.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016275521 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275521 SCANS=2421 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275524 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275524 SCANS=2422 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275526 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_230.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275526 SCANS=2423 50.628891 1356.77002 55.97345 1477.410034 56.137218 1461.300049 77.039223 2179.840088 79.308197 1547.650024 84.081413 8199.969727 86.097023 10717.860352 91.049721 1854.790039 91.054779 55087.800781 93.07045 1888.130005 95.04969 23991.169922 103.054993 2380.320068 107.04969 5745.700195 109.065033 2779.530029 112.111923 1870.660034 118.065781 2634.870117 119.049347 130306.71875 121.064972 5357.330078 123.044212 194707.734375 125.585411 1714.099976 130.086502 3569.389893 133.074951 1995.449951 136.075714 668011.5 137.060059 2120.120117 147.044083 105245.59375 158.026031 2321.97998 160.075836 2684.550049 161.496841 1733.300049 165.054611 579805.5625 169.631882 2034.339966 172.075836 6194.279785 176.037521 3085.5 182.081146 590175.125 189.102631 2249.899902 200.070862 3716.360107 204.031815 5617.390137 247.044937 3884.340088 289.033295 2057.149902 289.120361 6976.560059 317.115753 24916.929688 346.17514 5473.660156 361.990387 2361.820068 363.202362 8045.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016275528 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_230.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275528 SCANS=2424 53.98806 1364.810059 56.946621 1239.22998 61.05899 1080.22998 68.070107 1279.079956 75.140839 1301.469971 85.048378 1345.630005 90.401947 1346.369995 108.045013 2346.179932 120.260223 1268.01001 120.788368 1325.339966 130.679092 1392.439941 135.044037 18768.910156 154.554703 1378.859985 156.011429 3398.570068 156.076675 2220.399902 161.096008 19839.490234 171.112976 2632.399902 175.084427 4009.580078 193.094727 4664.850098 219.110489 2132.179932 265.116211 24120.529297 311.081482 5067.660156 311.157867 117544.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016275530 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275530 SCANS=2425 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275533 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_230.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275533 SCANS=2426 56.05024 3628.0 58.065861 2667.620117 58.171761 1214.619995 65.019691 1167.469971 68.050194 3603.389893 69.034073 1198.5 70.06591 23480.359375 72.081612 7419.370117 74.024384 12871.389648 75.404678 1356.72998 81.070198 1953.869995 82.065727 1815.280029 84.081367 8252.5 92.949966 1453.52002 96.044922 2632.439941 96.081627 1552.199951 98.060707 6536.290039 98.092056 1154.119995 98.097061 11644.0 100.112373 4384.120117 102.055344 27938.880859 108.081322 1963.349976 110.089546 3095.550049 110.096817 51137.359375 114.055153 9093.120117 116.070953 55240.089844 117.850754 1286.52002 124.076157 1434.569946 128.070847 11758.049805 129.066925 1585.680054 130.086487 3391.649902 136.075394 2467.02002 142.086365 79241.359375 144.101959 92118.828125 146.044785 2355.360107 153.102219 37502.921875 154.086411 7572.470215 170.154327 3752.5 174.076019 5834.5 179.081161 16196.839844 181.13324 7044.060059 182.117554 24735.380859 197.092392 4576.009766 199.144241 22040.660156 202.107513 4741.870117 225.123245 71550.203125 227.176056 2211.76001 240.231735 9871.629883 271.165131 146725.328125 271.276001 2147.23999 285.755737 1525.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016275535 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-10-13(19)17-11(14(20)21)7-5-6-9-15/h11H,2-10,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1 INCHIAUX=CRSVRTLYFDXJSJ-NSHDSACASA-N PUBMED=AP_230.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275535 SCANS=2427 50.454029 1097.810059 54.937359 1148.189941 57.142479 1134.0 57.83952 1172.719971 58.065979 2192.870117 60.056381 5579.490234 67.269142 1133.089966 70.062378 1485.630005 70.065933 22322.880859 71.145203 1281.410034 72.081543 17609.550781 74.024368 7968.910156 74.844383 1362.579956 76.091667 1184.300049 84.081444 9949.120117 85.583557 1421.849976 88.039787 2643.189941 93.178787 1255.51001 95.060707 1616.26001 97.076797 1599.579956 98.096931 18421.009766 100.112534 2249.350098 102.055382 30111.539062 110.096863 8820.19043 112.112877 1609.900024 114.055481 9504.959961 114.10302 12597.589844 116.070976 34625.039062 127.086487 1639.48999 130.065445 2141.860107 130.086349 35109.261719 131.129211 14437.049805 142.086319 112635.773438 144.101898 55119.710938 153.10228 5792.120117 156.102417 1547.25 157.075897 4168.790039 161.128357 4236.25 162.209717 1510.790039 185.070755 1942.469971 187.144135 153327.46875 199.143753 17018.529297 212.077881 1868.959961 213.123337 1931.550049 213.159683 4288.259766 214.06517 1866.800049 223.067825 2140.340088 225.101105 4413.600098 237.581436 6036.569824 242.128342 3563.77002 256.165802 11680.459961 259.155914 6050.279785 268.107849 4253.47998 276.076416 2615.100098 278.09549 1862.290039 284.138733 2245.340088 285.135773 1752.22998 289.621582 1569.099976 290.091156 5439.890137 302.139801 3486.350098 302.207275 99867.132812 302.642792 11295.799805 314.790588 1477.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016275537 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(16-14(20)10(2)18)13(19)17-12(15(21)22)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=LDTIEVRZKOJJSJ-CABZTGNLSA-N PUBMED=AP_230.mzML:scan:1760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275537 SCANS=2428 54.386608 1117.77002 67.529083 1372.97998 95.60849 1347.439941 129.069672 2694.280029 130.06514 11878.900391 135.019012 1315.280029 142.065079 2294.840088 143.073181 1540.280029 144.080673 6965.580078 154.064896 3698.620117 156.044357 2560.22998 156.080994 3111.199951 158.059998 42138.289062 158.095947 3350.98999 160.075912 1502.599976 162.054535 2156.120117 170.060104 16313.389648 172.075699 29110.330078 174.054886 32872.609375 178.636246 1653.869995 186.090714 9394.379883 196.427322 1378.52002 198.055023 9020.669922 200.070557 42575.699219 200.106995 5510.529785 216.06604 2480.399902 228.102356 3383.300049 230.081497 1784.619995 244.060211 4070.350098 262.070709 3115.409912 272.091583 31272.779297 284.001404 1434.449951 290.102264 11017.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016275539 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_230.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275539 SCANS=2429 57.007259 1075.280029 59.982922 1177.589966 70.065903 52923.210938 72.081413 1130.469971 84.866287 1257.76001 84.942192 1155.689941 86.637947 1316.699951 90.055557 9343.150391 91.058693 1372.469971 101.773697 1220.459961 112.112694 3290.179932 116.070908 228478.5 118.08606 1806.150024 122.027283 3502.219971 134.805054 1450.619995 151.983673 4676.430176 156.076385 1241.439941 163.637527 1402.069946 222.02948 1401.359985 228.158096 2223.48999 249.479538 1391.119995 250.953171 1396.640015 256.264679 1824.170044 273.163422 1751.160034 293.35434 1540.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016275541 PEPMASS=402.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-threonine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H39N3O5/c1-3-4-5-6-7-8-9-13-17(25)22-14-11-10-12-16(21)19(26)23-18(15(2)24)20(27)28/h15-16,18,24H,3-14,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t15-,16+,18+/m1/s1 INCHIAUX=QAJVGUCHLLEXIM-RYRKJORJSA-N PUBMED=AP_230.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275541 SCANS=2430 53.46423 1376.72998 57.070801 2230.25 67.054863 4639.549805 69.070663 2760.320068 70.065964 3534.669922 71.086143 2133.290039 79.054909 2944.629883 81.07048 5945.680176 83.086166 3009.399902 85.997452 1395.040039 88.112701 20548.990234 91.054733 3156.23999 93.070381 5336.22998 95.086067 8147.240234 97.06498 2648.5 97.101639 2661.75 99.044456 1819.72998 105.070122 16919.769531 107.085609 4770.669922 109.101479 3531.040039 113.096497 1559.619995 119.085709 3629.340088 120.236763 1749.73999 121.06514 22056.5 121.101212 4139.290039 122.068161 6015.660156 122.096916 10251.280273 123.071297 3149.310059 123.117142 2231.159912 124.073227 1830.359985 125.097893 1768.23999 125.107391 6743.180176 133.102142 2273.22998 135.116928 3125.27002 138.091476 4627.399902 144.080338 2128.26001 146.098511 1701.050049 147.116318 1980.800049 156.080597 3656.02002 159.118134 1785.459961 170.154587 1678.890015 174.091187 3617.100098 175.148102 2053.709961 202.086288 8047.580078 239.237564 2064.120117 282.434021 1915.219971 330.93985 1860.560059 332.293518 2286.0 346.31012 1740.27002 364.320648 2533.080078 384.325134 10167.469727 402.299255 5946.359863 402.351959 8430.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016275544 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_230.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275544 SCANS=2431 53.479969 1194.290039 55.01878 2291.050049 59.26545 1131.670044 69.347282 1189.800049 87.044609 12461.120117 94.065689 1612.640015 101.023888 1337.280029 105.22924 1384.119995 106.065491 2412.72998 115.039459 9895.30957 115.075722 7376.399902 115.962646 1232.699951 118.066017 1656.650024 120.044647 20963.179688 121.064987 4439.609863 130.065216 39611.078125 133.049637 1938.469971 133.325668 1374.699951 143.070312 53642.519531 144.044144 2132.76001 144.080811 18879.25 148.075668 80783.617188 154.064697 2177.570068 158.060089 51894.730469 158.073456 2456.600098 162.091278 59995.820312 172.075485 37873.730469 176.071289 2212.129883 190.086212 78470.960938 200.070587 42917.019531 218.081085 136026.703125 223.711105 1571.310059 234.962967 2077.790039 236.128464 5865.950195 236.163101 3003.290039 240.232788 2845.409912 246.112335 4820.399902 281.125336 1732.599976 281.176636 1530.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016275546 PEPMASS=295.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H22N2O4/c1-4-7-12(18)16-13(10(3)5-2)14(19)17-9-6-8-11(17)15(20)21/h10-11,13H,5-6,8-9H2,1-3H3,(H,16,18)(H,20,21)/t10-,11+,13-/m1/s1 INCHIAUX=UBXJPNMFPZTEFW-NTZNESFSSA-N PUBMED=AP_230.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275546 SCANS=2432 51.220242 988.830017 57.897598 1028.900024 60.97393 1039.0 71.086113 4074.929932 74.956367 1138.030029 78.329971 1286.219971 86.097069 13085.150391 90.977203 13409.139648 99.080833 2134.199951 112.075783 3254.98999 117.104813 1293.430054 129.054886 1741.01001 130.065247 1742.300049 135.217896 1669.400024 148.075378 1703.959961 158.060089 1873.140015 158.964371 7479.759766 162.092163 1461.369995 180.137909 11591.450195 184.16954 10423.669922 190.086334 3188.850098 197.164749 21210.570312 200.071075 3104.98999 201.195831 6722.899902 201.604263 1475.209961 218.080521 5652.290039 248.854782 1337.01001 274.393646 1392.369995 295.238922 7429.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016275548 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_230.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275548 SCANS=2433 52.421101 1330.75 56.050381 45864.839844 59.127281 1309.98999 61.01149 26745.990234 72.233681 1340.599976 74.024399 4953.5 74.0606 7278.350098 80.404602 1414.449951 84.045067 3273.379883 85.029114 2009.859985 86.096977 2007.189941 87.026802 11830.929688 96.810577 1473.849976 96.855782 1251.339966 102.055382 42884.570312 104.053253 227514.140625 104.854263 1480.050049 133.031815 260372.125 138.102661 2361.530029 140.033936 3370.699951 150.058319 552180.75 152.101395 14347.969727 158.044586 6178.509766 168.059387 8166.419922 186.069412 6043.990234 238.038437 1691.219971 256.049133 2502.320068 257.22287 1959.77002 307.163788 2262.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016275550 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_230.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275550 SCANS=2434 56.965611 4751.77002 60.738541 1068.959961 69.070587 2495.389893 84.044907 1293.949951 84.960297 13439.410156 86.097061 150122.75 92.547829 2584.360107 102.970573 4885.290039 112.039413 1595.300049 120.981087 3691.629883 132.10199 173450.296875 140.033997 7659.040039 141.714127 1379.079956 148.027786 1454.560059 158.044861 14263.650391 160.064621 6181.140137 161.046677 4350.75 176.022583 5054.419922 178.074707 2358.48999 188.05986 5082.200195 189.043091 6277.27002 206.069611 8454.240234 207.054047 6813.77002 216.054199 11518.169922 224.080307 19172.939453 234.06485 39315.621094 234.086121 1337.219971 252.074402 4352.27002 261.112213 7501.009766 279.121979 2182.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275553 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_219.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275553 SCANS=2435 55.407398 1399.72998 62.42918 1297.150024 70.185432 1447.630005 84.081543 3958.409912 88.96283 1615.650024 91.054832 40010.0 95.04966 23779.869141 103.054489 3195.23999 107.049698 3150.189941 109.064667 2558.97998 110.642731 1460.109985 116.96656 11661.480469 117.669037 1385.98999 117.681007 1380.810059 118.065163 3302.100098 119.049431 95147.742188 121.065247 5390.740234 123.044243 152049.25 124.138062 1398.209961 136.075699 458699.53125 137.989273 3014.01001 139.98143 2955.919922 141.997925 6234.27002 144.065186 2312.300049 147.044052 70843.539062 153.997314 4844.350098 165.054596 353277.25 169.993134 2509.090088 172.008286 149070.328125 173.986893 2592.75 178.776779 1847.76001 181.992233 3522.780029 182.081131 260076.328125 186.024429 2005.23999 186.995728 6633.919922 200.003265 134301.59375 223.018417 3348.810059 227.049698 2972.73999 237.122849 11915.969727 255.045364 7097.939941 255.133865 1828.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016275555 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275555 SCANS=2436 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275557 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_219.mzML:scan:3566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275557 SCANS=2437 55.05526 2070.840088 69.070778 3322.25 70.042328 1916.030029 72.045219 7255.709961 74.097298 10740.320312 92.436897 2258.149902 100.076134 19865.830078 100.227737 2648.899902 100.89521 2107.310059 108.131409 1873.810059 111.117683 1877.869995 112.379997 2102.370117 121.697884 1879.910034 128.233124 2266.469971 132.166473 2022.609985 135.303894 2058.379883 142.123169 7577.589844 150.181061 2858.370117 156.138748 5020.189941 170.154114 2780.120117 184.169022 2488.540039 205.405457 2218.540039 336.325867 122198.710938 350.342255 8610.009766 496.670624 2469.300049 584.232849 2403.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016275559 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-histidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-3-12(2)8-16(24)22-14(6-4-5-7-19)17(25)23-15(18(26)27)9-13-10-20-11-21-13/h10-12,14-15H,3-9,19H2,1-2H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=MBDMTBPPQYWNRW-ZRNAQANOSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275559 SCANS=2438 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275561 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_219.mzML:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275561 SCANS=2439 61.59198 1085.02002 67.352043 1137.47998 71.086357 4774.209961 78.615646 1259.310059 85.519096 1371.780029 85.543243 1473.02002 93.236397 1397.839966 99.080841 2903.649902 112.312332 1395.449951 120.011658 3089.540039 120.995827 4497.160156 122.027199 4391.490234 136.087158 1830.400024 151.983612 5507.560059 153.999374 2173.169922 156.138107 1829.810059 168.102234 2275.899902 190.095673 1731.069946 195.118744 1475.02002 199.8237 1546.609985 209.082184 7745.640137 218.063309 1735.780029 218.084427 41103.140625 220.100235 4883.600098 223.097702 20980.400391 224.10556 32734.710938 226.093338 3087.689941 236.138657 1515.25 238.106461 2976.340088 241.030869 12465.919922 293.105652 1856.359985 311.120728 1619.939941 311.15213 1907.189941 321.106873 4491.879883 339.116943 91531.476562 339.180908 68592.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016275564 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_219.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275564 SCANS=2440 63.591221 1666.719971 70.065933 111196.71875 70.989563 1225.359985 74.024361 3210.530029 81.737106 1233.150024 84.012466 1190.22998 86.097214 2585.830078 90.055588 5747.350098 91.059349 2088.570068 112.11261 4485.589844 116.070953 470955.5 118.086327 1985.02002 122.027237 9642.299805 129.138977 1851.780029 151.983414 7466.919922 161.098877 1421.079956 169.176468 1452.23999 172.042587 3390.939941 172.058868 1452.26001 221.958374 1474.0 222.028687 2452.580078 232.027496 2345.25 273.161896 6875.660156 273.590149 1642.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275566 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275566 SCANS=2441 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275568 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_219.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275568 SCANS=2442 63.50832 1278.02002 69.070686 5272.850098 80.387604 1251.949951 84.045082 3882.949951 86.097099 196525.890625 89.558502 1255.98999 92.547173 2519.389893 111.226486 1527.77002 126.055511 1320.589966 132.102036 197597.046875 140.034271 5809.339844 158.044754 14699.450195 162.406143 1237.199951 248.011658 1523.640015 276.006897 1561.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016275570 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275570 SCANS=2443 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275572 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_219.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275572 SCANS=2444 63.591221 1666.719971 70.065933 111196.71875 70.989563 1225.359985 74.024361 3210.530029 81.737106 1233.150024 84.012466 1190.22998 86.097214 2585.830078 90.055588 5747.350098 91.059349 2088.570068 112.11261 4485.589844 116.070953 470955.5 118.086327 1985.02002 122.027237 9642.299805 129.138977 1851.780029 151.983414 7466.919922 161.098877 1421.079956 169.176468 1452.23999 172.042587 3390.939941 172.058868 1452.26001 221.958374 1474.0 222.028687 2452.580078 232.027496 2345.25 273.161896 6875.660156 273.590149 1642.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275574 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275574 SCANS=2445 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275577 PEPMASS=537.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C31H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(34)33-28(31(37)32-26-30(35)36)25-27-22-19-18-20-23-27/h9-10,18-20,22-23,28H,2-8,11-17,21,24-26H2,1H3,(H,32,37)(H,33,34)(H,35,36)/b10-9-/t28-/m0/s1 INCHIAUX=WCGGHYGADCPRQV-YTHCHYJSSA-N PUBMED=AP_219.mzML:scan:3209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275577 SCANS=2446 51.0812 1762.810059 52.142891 1558.030029 54.58773 1524.290039 58.253559 1735.300049 61.232521 1688.51001 79.611252 1704.060059 96.001106 1938.420044 142.717072 1733.420044 151.324799 1695.359985 158.244064 1731.48999 183.088852 12385.129883 227.078674 8761.009766 234.037216 1767.380005 235.122543 2302.379883 256.263367 3312.860107 266.3909 2031.98999 282.279175 4164.359863 323.025787 2071.5 530.860779 2288.649902 537.364258 38934.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016275579 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_219.mzML:scan:3070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275579 SCANS=2447 51.29892 1205.73999 55.055031 5658.160156 57.070782 19241.349609 58.800522 1336.349976 65.369209 1372.400024 68.481682 1574.569946 70.065964 1963.869995 72.737244 1252.130005 74.728577 1342.150024 81.07061 1303.719971 83.086288 9062.410156 86.097153 4796.200195 87.09996 1541.23999 88.112617 2220.02002 92.54718 2738.620117 93.634262 1517.060059 98.984329 7698.910156 101.096558 15759.620117 102.777527 1518.880005 116.070953 1907.969971 124.999771 2047.77002 130.124374 1745.219971 132.107559 1483.219971 143.010742 10865.780273 144.080826 26918.169922 145.08403 1902.01001 161.108002 3175.790039 199.073013 45827.398438 202.676849 1552.98999 252.806808 1611.949951 296.295288 2289.320068 299.160309 10567.200195 305.589752 1596.589966 315.816071 1621.709961 329.3508 3671.629883 381.31662 1976.48999 399.233795 5129.540039 399.429657 51987.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016275581 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_219.mzML:scan:3070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275581 SCANS=2448 51.29892 1205.73999 55.055031 5658.160156 57.070782 19241.349609 58.800522 1336.349976 65.369209 1372.400024 68.481682 1574.569946 70.065964 1963.869995 72.737244 1252.130005 74.728577 1342.150024 81.07061 1303.719971 83.086288 9062.410156 86.097153 4796.200195 87.09996 1541.23999 88.112617 2220.02002 92.54718 2738.620117 93.634262 1517.060059 98.984329 7698.910156 101.096558 15759.620117 102.777527 1518.880005 116.070953 1907.969971 124.999771 2047.77002 130.124374 1745.219971 132.107559 1483.219971 143.010742 10865.780273 144.080826 26918.169922 145.08403 1902.01001 161.108002 3175.790039 199.073013 45827.398438 202.676849 1552.98999 252.806808 1611.949951 296.295288 2289.320068 299.160309 10567.200195 305.589752 1596.589966 315.816071 1621.709961 329.3508 3671.629883 381.31662 1976.48999 399.233795 5129.540039 399.429657 51987.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016275583 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_219.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275583 SCANS=2449 53.039349 1842.349976 55.327671 1585.069946 58.606022 1517.050049 60.234489 1764.420044 74.438927 1817.609985 77.026237 1629.0 77.039497 2962.169922 79.055031 7605.049805 87.847107 1872.660034 91.054428 8775.740234 93.070374 15896.919922 95.049797 5509.330078 103.054688 102596.976562 105.044991 2384.379883 107.049599 32143.960938 120.081078 2240088.75 121.06517 1895.849976 131.049255 65791.960938 148.075226 2579.889893 149.059753 52617.328125 166.086304 1178990.125 260.219696 1749.27002 342.761902 1838.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016275585 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_219.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275585 SCANS=2450 63.329208 1288.130005 144.216095 1304.079956 160.075409 1782.880005 171.928467 1702.359985 184.666122 1650.969971 188.068222 56459.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016275587 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_219.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275587 SCANS=2451 63.591221 1666.719971 70.065933 111196.71875 70.989563 1225.359985 74.024361 3210.530029 81.737106 1233.150024 84.012466 1190.22998 86.097214 2585.830078 90.055588 5747.350098 91.059349 2088.570068 112.11261 4485.589844 116.070953 470955.5 118.086327 1985.02002 122.027237 9642.299805 129.138977 1851.780029 151.983414 7466.919922 161.098877 1421.079956 169.176468 1452.23999 172.042587 3390.939941 172.058868 1452.26001 221.958374 1474.0 222.028687 2452.580078 232.027496 2345.25 273.161896 6875.660156 273.590149 1642.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275590 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-histidine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-3-6-12(2)16(24)23-15(9-13-10-20-11-22-13)17(25)21-8-5-4-7-14(19)18(26)27/h10-12,14-15H,3-9,19H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=PDRJKBFKVRRMCN-ZRNAQANOSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275590 SCANS=2452 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275592 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275592 SCANS=2453 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275594 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275594 SCANS=2454 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275596 PEPMASS=307.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)18-13(16(22)17-10-15(20)21)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=VODOHXVCTYJKQW-ZDUSSCGKSA-N PUBMED=AP_219.mzML:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275596 SCANS=2455 52.391788 1067.319946 57.693581 1284.140015 70.065933 13230.25 73.178619 1191.900024 91.559319 1277.959961 93.070572 2556.689941 98.097282 6015.410156 113.172791 1483.839966 114.055702 3589.560059 121.065063 37355.25 121.073387 2197.850098 121.470093 1434.900024 130.316025 1281.969971 142.086319 77651.929688 146.081909 1520.790039 163.087448 1648.76001 163.661789 1274.699951 220.132919 1667.420044 241.463623 1551.939941 261.123047 15482.110352 307.164764 3024.320068 END IONS BEGIN IONS TITLE=CCMSLIB00016275598 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275598 SCANS=2456 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275600 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275600 SCANS=2457 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275603 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275603 SCANS=2458 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275605 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_219.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275605 SCANS=2459 55.407398 1399.72998 62.42918 1297.150024 70.185432 1447.630005 84.081543 3958.409912 88.96283 1615.650024 91.054832 40010.0 95.04966 23779.869141 103.054489 3195.23999 107.049698 3150.189941 109.064667 2558.97998 110.642731 1460.109985 116.96656 11661.480469 117.669037 1385.98999 117.681007 1380.810059 118.065163 3302.100098 119.049431 95147.742188 121.065247 5390.740234 123.044243 152049.25 124.138062 1398.209961 136.075699 458699.53125 137.989273 3014.01001 139.98143 2955.919922 141.997925 6234.27002 144.065186 2312.300049 147.044052 70843.539062 153.997314 4844.350098 165.054596 353277.25 169.993134 2509.090088 172.008286 149070.328125 173.986893 2592.75 178.776779 1847.76001 181.992233 3522.780029 182.081131 260076.328125 186.024429 2005.23999 186.995728 6633.919922 200.003265 134301.59375 223.018417 3348.810059 227.049698 2972.73999 237.122849 11915.969727 255.045364 7097.939941 255.133865 1828.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016275607 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_219.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275607 SCANS=2460 56.047729 1623.280029 56.050381 28673.910156 57.332829 1172.310059 57.518871 1328.329956 61.011559 12984.519531 63.268929 1488.689941 69.043114 1762.390015 74.024292 3326.300049 74.060654 3337.169922 75.774986 1384.359985 80.383301 1299.540039 85.029007 1740.670044 85.302559 1370.650024 87.026878 7238.410156 95.060699 1862.469971 102.055473 24581.460938 104.053284 153071.078125 105.037354 2731.090088 112.112427 2016.209961 112.755577 1511.859985 133.031845 162311.421875 142.594833 1840.959961 150.05835 329122.5 152.101517 3534.129883 158.04509 4182.689941 168.058853 3353.209961 186.069061 3607.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016275609 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_219.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275609 SCANS=2461 55.882931 1312.77002 58.1642 1333.579956 63.648178 1175.030029 74.006737 9230.240234 80.494217 1299.400024 86.097092 49021.230469 91.054863 20473.320312 92.016991 4516.189941 95.049797 9265.790039 105.978539 1639.589966 112.111641 1642.099976 119.0495 42306.511719 120.011681 19761.400391 121.064651 1763.650024 122.027473 4081.810059 123.044327 66987.453125 132.102066 45866.140625 136.006119 2225.959961 136.07576 232089.65625 144.013519 8405.139648 144.080124 1686.050049 144.997467 4060.580078 147.032837 2090.629883 147.044083 32373.359375 148.042694 8863.799805 154.938629 1690.140015 159.952576 2313.409912 164.001358 15909.509766 165.054688 196624.890625 177.963165 1854.089966 177.999161 10173.280273 182.081177 202955.203125 192.0327 38846.910156 194.048645 10104.450195 209.842697 1528.569946 212.076248 1776.949951 214.007889 1932.680054 214.091965 2464.189941 240.230774 1676.719971 267.010193 3606.550049 267.045715 2274.0 268.263275 3207.590088 313.049103 2684.080078 326.679108 1561.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275611 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_219.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275611 SCANS=2462 53.039349 1842.349976 55.327671 1585.069946 58.606022 1517.050049 60.234489 1764.420044 74.438927 1817.609985 77.026237 1629.0 77.039497 2962.169922 79.055031 7605.049805 87.847107 1872.660034 91.054428 8775.740234 93.070374 15896.919922 95.049797 5509.330078 103.054688 102596.976562 105.044991 2384.379883 107.049599 32143.960938 120.081078 2240088.75 121.06517 1895.849976 131.049255 65791.960938 148.075226 2579.889893 149.059753 52617.328125 166.086304 1178990.125 260.219696 1749.27002 342.761902 1838.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016275613 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_219.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275613 SCANS=2463 63.329208 1288.130005 144.216095 1304.079956 160.075409 1782.880005 171.928467 1702.359985 184.666122 1650.969971 188.068222 56459.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016275616 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275616 SCANS=2464 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275618 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275618 SCANS=2465 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275620 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-histidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-3-6-12(2)16(24)22-14(7-4-5-8-19)17(25)23-15(18(26)27)9-13-10-20-11-21-13/h10-12,14-15H,3-9,19H2,1-2H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=VMFLWXMBLIAYGW-ZRNAQANOSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275620 SCANS=2466 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275622 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275622 SCANS=2467 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275624 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275624 SCANS=2468 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275626 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)21-16(14-15-9-6-4-7-10-15)19(24)22-13-8-11-17(22)20(25)26/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=AWAAJCHRQJIVRD-IRXDYDNUSA-N PUBMED=AP_219.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275626 SCANS=2469 52.207771 1121.380005 53.51667 1183.569946 58.646969 1168.959961 59.46286 1284.109985 66.151497 1370.569946 68.617332 1366.449951 75.389832 1241.650024 83.795067 1383.23999 90.977226 13671.259766 91.054764 2355.800049 93.070251 3671.340088 95.853127 1447.349976 103.054604 6636.779785 105.070267 1838.180054 119.073036 6025.529785 120.081017 64155.660156 121.056503 2617.800049 121.065063 45015.359375 131.086105 3727.370117 138.091278 13125.429688 146.060516 10548.679688 148.112045 20815.279297 160.840973 1538.47998 164.070724 3903.780029 192.101822 86857.34375 220.934601 17918.400391 288.923462 2006.47998 311.135498 1585.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016275629 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275629 SCANS=2470 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275631 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_219.mzML:scan:3070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275631 SCANS=2471 51.29892 1205.73999 55.055031 5658.160156 57.070782 19241.349609 58.800522 1336.349976 65.369209 1372.400024 68.481682 1574.569946 70.065964 1963.869995 72.737244 1252.130005 74.728577 1342.150024 81.07061 1303.719971 83.086288 9062.410156 86.097153 4796.200195 87.09996 1541.23999 88.112617 2220.02002 92.54718 2738.620117 93.634262 1517.060059 98.984329 7698.910156 101.096558 15759.620117 102.777527 1518.880005 116.070953 1907.969971 124.999771 2047.77002 130.124374 1745.219971 132.107559 1483.219971 143.010742 10865.780273 144.080826 26918.169922 145.08403 1902.01001 161.108002 3175.790039 199.073013 45827.398438 202.676849 1552.98999 252.806808 1611.949951 296.295288 2289.320068 299.160309 10567.200195 305.589752 1596.589966 315.816071 1621.709961 329.3508 3671.629883 381.31662 1976.48999 399.233795 5129.540039 399.429657 51987.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016275633 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_219.mzML:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275633 SCANS=2472 61.59198 1085.02002 67.352043 1137.47998 71.086357 4774.209961 78.615646 1259.310059 85.519096 1371.780029 85.543243 1473.02002 93.236397 1397.839966 99.080841 2903.649902 112.312332 1395.449951 120.011658 3089.540039 120.995827 4497.160156 122.027199 4391.490234 136.087158 1830.400024 151.983612 5507.560059 153.999374 2173.169922 156.138107 1829.810059 168.102234 2275.899902 190.095673 1731.069946 195.118744 1475.02002 199.8237 1546.609985 209.082184 7745.640137 218.063309 1735.780029 218.084427 41103.140625 220.100235 4883.600098 223.097702 20980.400391 224.10556 32734.710938 226.093338 3087.689941 236.138657 1515.25 238.106461 2976.340088 241.030869 12465.919922 293.105652 1856.359985 311.120728 1619.939941 311.15213 1907.189941 321.106873 4491.879883 339.116943 91531.476562 339.180908 68592.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016275635 PEPMASS=537.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C31H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(34)32-26-30(35)33-28(31(36)37)25-27-22-19-18-20-23-27/h9-10,18-20,22-23,28H,2-8,11-17,21,24-26H2,1H3,(H,32,34)(H,33,35)(H,36,37)/b10-9-/t28-/m0/s1 INCHIAUX=SRPHIXUYXXUNCN-YTHCHYJSSA-N PUBMED=AP_219.mzML:scan:3209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275635 SCANS=2473 51.0812 1762.810059 52.142891 1558.030029 54.58773 1524.290039 58.253559 1735.300049 61.232521 1688.51001 79.611252 1704.060059 96.001106 1938.420044 142.717072 1733.420044 151.324799 1695.359985 158.244064 1731.48999 183.088852 12385.129883 227.078674 8761.009766 234.037216 1767.380005 235.122543 2302.379883 256.263367 3312.860107 266.3909 2031.98999 282.279175 4164.359863 323.025787 2071.5 530.860779 2288.649902 537.364258 38934.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016275636 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275636 SCANS=2474 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275638 PEPMASS=440.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C23H41N3O5/c1-17(2)12-9-7-5-3-4-6-8-10-14-21(28)26-15-11-13-19(26)22(29)25-20(27)16-18(24)23(30)31/h17-19H,3-16,24H2,1-2H3,(H,30,31)(H,25,27,29)/t18-,19-/m0/s1 INCHIAUX=BIVIRECTKBMIFW-OALUTQOASA-N PUBMED=AP_219.mzML:scan:3062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275638 SCANS=2475 52.369091 1401.660034 82.127853 1497.140015 85.101929 1825.150024 86.097008 6454.950195 89.060349 5064.600098 90.977119 6175.439941 92.553642 1567.959961 98.061363 1731.579956 133.086166 4438.629883 141.544037 1710.140015 144.080826 31475.759766 149.023682 4583.919922 158.154114 2203.5 158.964661 3041.899902 161.107269 3426.909912 195.947144 1597.109985 258.243042 2277.169922 271.758118 1860.76001 326.208801 2084.129883 394.272003 3253.719971 398.424164 1942.050049 399.430237 5230.200195 401.047791 1890.089966 440.313324 121831.992188 440.47464 4691.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016275640 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275640 SCANS=2476 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275642 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_219.mzML:scan:3070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275642 SCANS=2477 51.29892 1205.73999 55.055031 5658.160156 57.070782 19241.349609 58.800522 1336.349976 65.369209 1372.400024 68.481682 1574.569946 70.065964 1963.869995 72.737244 1252.130005 74.728577 1342.150024 81.07061 1303.719971 83.086288 9062.410156 86.097153 4796.200195 87.09996 1541.23999 88.112617 2220.02002 92.54718 2738.620117 93.634262 1517.060059 98.984329 7698.910156 101.096558 15759.620117 102.777527 1518.880005 116.070953 1907.969971 124.999771 2047.77002 130.124374 1745.219971 132.107559 1483.219971 143.010742 10865.780273 144.080826 26918.169922 145.08403 1902.01001 161.108002 3175.790039 199.073013 45827.398438 202.676849 1552.98999 252.806808 1611.949951 296.295288 2289.320068 299.160309 10567.200195 305.589752 1596.589966 315.816071 1621.709961 329.3508 3671.629883 381.31662 1976.48999 399.233795 5129.540039 399.429657 51987.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016275643 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_219.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275643 SCANS=2478 55.882931 1312.77002 58.1642 1333.579956 63.648178 1175.030029 74.006737 9230.240234 80.494217 1299.400024 86.097092 49021.230469 91.054863 20473.320312 92.016991 4516.189941 95.049797 9265.790039 105.978539 1639.589966 112.111641 1642.099976 119.0495 42306.511719 120.011681 19761.400391 121.064651 1763.650024 122.027473 4081.810059 123.044327 66987.453125 132.102066 45866.140625 136.006119 2225.959961 136.07576 232089.65625 144.013519 8405.139648 144.080124 1686.050049 144.997467 4060.580078 147.032837 2090.629883 147.044083 32373.359375 148.042694 8863.799805 154.938629 1690.140015 159.952576 2313.409912 164.001358 15909.509766 165.054688 196624.890625 177.963165 1854.089966 177.999161 10173.280273 182.081177 202955.203125 192.0327 38846.910156 194.048645 10104.450195 209.842697 1528.569946 212.076248 1776.949951 214.007889 1932.680054 214.091965 2464.189941 240.230774 1676.719971 267.010193 3606.550049 267.045715 2274.0 268.263275 3207.590088 313.049103 2684.080078 326.679108 1561.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275645 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_219.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275645 SCANS=2479 51.40202 1308.810059 52.805439 1395.540039 55.996738 1418.290039 65.819252 1497.329956 84.081413 8504.009766 86.097023 6867.149902 91.054817 19319.679688 95.049767 6989.990234 101.20533 1423.109985 107.191193 1384.219971 108.123741 1507.670044 115.934898 1966.150024 119.0494 43414.300781 121.06488 1772.069946 123.044197 67248.773438 130.086258 2057.969971 136.075699 204608.609375 142.086288 1545.199951 144.441711 1754.030029 147.044052 33267.578125 147.113113 2851.699951 160.075745 1873.670044 165.054657 171372.984375 165.217407 1720.619995 172.075577 7777.02002 180.968155 1645.540039 182.081146 167449.15625 188.036789 3459.379883 189.102707 1864.76001 200.071243 3169.050049 204.031952 3136.0 232.026093 2314.909912 247.044159 5023.850098 247.742828 1971.380005 289.120697 6383.169922 303.63208 1870.459961 317.115021 13532.950195 346.17453 4153.22998 363.202515 6941.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016275648 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_219.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275648 SCANS=2480 51.40202 1308.810059 52.805439 1395.540039 55.996738 1418.290039 65.819252 1497.329956 84.081413 8504.009766 86.097023 6867.149902 91.054817 19319.679688 95.049767 6989.990234 101.20533 1423.109985 107.191193 1384.219971 108.123741 1507.670044 115.934898 1966.150024 119.0494 43414.300781 121.06488 1772.069946 123.044197 67248.773438 130.086258 2057.969971 136.075699 204608.609375 142.086288 1545.199951 144.441711 1754.030029 147.044052 33267.578125 147.113113 2851.699951 160.075745 1873.670044 165.054657 171372.984375 165.217407 1720.619995 172.075577 7777.02002 180.968155 1645.540039 182.081146 167449.15625 188.036789 3459.379883 189.102707 1864.76001 200.071243 3169.050049 204.031952 3136.0 232.026093 2314.909912 247.044159 5023.850098 247.742828 1971.380005 289.120697 6383.169922 303.63208 1870.459961 317.115021 13532.950195 346.17453 4153.22998 363.202515 6941.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016275650 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_219.mzML:scan:2306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275650 SCANS=2481 50.408581 1378.219971 53.039471 2796.300049 57.9226 1731.72998 61.08173 1855.900024 65.657661 1797.209961 77.039268 5061.919922 79.054817 2370.199951 91.054733 58045.78125 93.070427 132332.234375 95.04966 21789.210938 103.054649 75910.382812 105.044991 6360.779785 105.070419 2452.23999 107.049629 2580.26001 118.065163 3778.120117 119.049187 9173.889648 121.06501 1972525.75 135.043915 7446.22998 136.075958 3337.340088 145.22998 2094.48999 146.059937 38778.039062 147.044357 9844.230469 149.0961 109542.117188 163.062744 5624.299805 164.070496 843068.125 165.054504 45930.289062 174.091888 3578.939941 192.101822 78710.851562 193.085861 241888.828125 198.185318 1970.939941 208.060303 142930.421875 214.338364 1916.849976 226.070999 5494.439941 236.091568 1391984.875 238.143524 3278.100098 254.101074 11193.240234 282.133453 29350.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016275652 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_219.mzML:scan:3070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275652 SCANS=2482 51.29892 1205.73999 55.055031 5658.160156 57.070782 19241.349609 58.800522 1336.349976 65.369209 1372.400024 68.481682 1574.569946 70.065964 1963.869995 72.737244 1252.130005 74.728577 1342.150024 81.07061 1303.719971 83.086288 9062.410156 86.097153 4796.200195 87.09996 1541.23999 88.112617 2220.02002 92.54718 2738.620117 93.634262 1517.060059 98.984329 7698.910156 101.096558 15759.620117 102.777527 1518.880005 116.070953 1907.969971 124.999771 2047.77002 130.124374 1745.219971 132.107559 1483.219971 143.010742 10865.780273 144.080826 26918.169922 145.08403 1902.01001 161.108002 3175.790039 199.073013 45827.398438 202.676849 1552.98999 252.806808 1611.949951 296.295288 2289.320068 299.160309 10567.200195 305.589752 1596.589966 315.816071 1621.709961 329.3508 3671.629883 381.31662 1976.48999 399.233795 5129.540039 399.429657 51987.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016275654 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_219.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275654 SCANS=2483 55.882931 1312.77002 58.1642 1333.579956 63.648178 1175.030029 74.006737 9230.240234 80.494217 1299.400024 86.097092 49021.230469 91.054863 20473.320312 92.016991 4516.189941 95.049797 9265.790039 105.978539 1639.589966 112.111641 1642.099976 119.0495 42306.511719 120.011681 19761.400391 121.064651 1763.650024 122.027473 4081.810059 123.044327 66987.453125 132.102066 45866.140625 136.006119 2225.959961 136.07576 232089.65625 144.013519 8405.139648 144.080124 1686.050049 144.997467 4060.580078 147.032837 2090.629883 147.044083 32373.359375 148.042694 8863.799805 154.938629 1690.140015 159.952576 2313.409912 164.001358 15909.509766 165.054688 196624.890625 177.963165 1854.089966 177.999161 10173.280273 182.081177 202955.203125 192.0327 38846.910156 194.048645 10104.450195 209.842697 1528.569946 212.076248 1776.949951 214.007889 1932.680054 214.091965 2464.189941 240.230774 1676.719971 267.010193 3606.550049 267.045715 2274.0 268.263275 3207.590088 313.049103 2684.080078 326.679108 1561.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275656 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_219.mzML:scan:1887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275656 SCANS=2484 51.856441 996.48999 55.018822 1426.790039 70.744987 1121.800049 79.662567 1391.72998 81.985184 1305.02002 86.93763 1198.140015 87.04464 10417.860352 90.97731 3719.139893 92.55407 1674.060059 94.065567 1567.439941 106.065437 3036.399902 115.039383 6539.560059 115.075897 6835.640137 118.065659 1506.939941 120.044563 16353.660156 121.065002 2175.689941 130.065247 31876.150391 133.049561 2221.389893 138.091431 1418.349976 143.070389 44256.511719 144.043533 1322.939941 144.080811 19199.650391 148.075745 75015.148438 158.060059 41502.988281 162.091339 61743.308594 172.075546 35088.421875 176.07164 1630.380005 185.231079 1944.900024 190.08638 69283.796875 200.070526 39217.371094 216.951599 1355.400024 218.081116 111399.601562 234.960815 5592.470215 236.127701 4226.080078 246.11261 4093.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275658 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275658 SCANS=2485 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275661 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275661 SCANS=2486 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275663 PEPMASS=440.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H41N3O5/c1-17(2)12-9-7-5-3-4-6-8-10-14-21(28)26-15-11-13-19(26)22(29)25-18(23(30)31)16-20(24)27/h17-19H,3-16H2,1-2H3,(H2,24,27)(H,25,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ASVLMNJVJUTKKE-OALUTQOASA-N PUBMED=AP_219.mzML:scan:3062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275663 SCANS=2487 52.369091 1401.660034 82.127853 1497.140015 85.101929 1825.150024 86.097008 6454.950195 89.060349 5064.600098 90.977119 6175.439941 92.553642 1567.959961 98.061363 1731.579956 133.086166 4438.629883 141.544037 1710.140015 144.080826 31475.759766 149.023682 4583.919922 158.154114 2203.5 158.964661 3041.899902 161.107269 3426.909912 195.947144 1597.109985 258.243042 2277.169922 271.758118 1860.76001 326.208801 2084.129883 394.272003 3253.719971 398.424164 1942.050049 399.430237 5230.200195 401.047791 1890.089966 440.313324 121831.992188 440.47464 4691.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016275665 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_219.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275665 SCANS=2488 51.40202 1308.810059 52.805439 1395.540039 55.996738 1418.290039 65.819252 1497.329956 84.081413 8504.009766 86.097023 6867.149902 91.054817 19319.679688 95.049767 6989.990234 101.20533 1423.109985 107.191193 1384.219971 108.123741 1507.670044 115.934898 1966.150024 119.0494 43414.300781 121.06488 1772.069946 123.044197 67248.773438 130.086258 2057.969971 136.075699 204608.609375 142.086288 1545.199951 144.441711 1754.030029 147.044052 33267.578125 147.113113 2851.699951 160.075745 1873.670044 165.054657 171372.984375 165.217407 1720.619995 172.075577 7777.02002 180.968155 1645.540039 182.081146 167449.15625 188.036789 3459.379883 189.102707 1864.76001 200.071243 3169.050049 204.031952 3136.0 232.026093 2314.909912 247.044159 5023.850098 247.742828 1971.380005 289.120697 6383.169922 303.63208 1870.459961 317.115021 13532.950195 346.17453 4153.22998 363.202515 6941.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016275667 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275667 SCANS=2489 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275669 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275669 SCANS=2490 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275671 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_219.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275671 SCANS=2491 63.591221 1666.719971 70.065933 111196.71875 70.989563 1225.359985 74.024361 3210.530029 81.737106 1233.150024 84.012466 1190.22998 86.097214 2585.830078 90.055588 5747.350098 91.059349 2088.570068 112.11261 4485.589844 116.070953 470955.5 118.086327 1985.02002 122.027237 9642.299805 129.138977 1851.780029 151.983414 7466.919922 161.098877 1421.079956 169.176468 1452.23999 172.042587 3390.939941 172.058868 1452.26001 221.958374 1474.0 222.028687 2452.580078 232.027496 2345.25 273.161896 6875.660156 273.590149 1642.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275673 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-histidine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-3-12(2)8-16(24)23-15(9-13-10-20-11-22-13)17(25)21-7-5-4-6-14(19)18(26)27/h10-12,14-15H,3-9,19H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=FCEAFZDBZLBECG-ZRNAQANOSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275673 SCANS=2492 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275675 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_219.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275675 SCANS=2493 53.039349 1842.349976 55.327671 1585.069946 58.606022 1517.050049 60.234489 1764.420044 74.438927 1817.609985 77.026237 1629.0 77.039497 2962.169922 79.055031 7605.049805 87.847107 1872.660034 91.054428 8775.740234 93.070374 15896.919922 95.049797 5509.330078 103.054688 102596.976562 105.044991 2384.379883 107.049599 32143.960938 120.081078 2240088.75 121.06517 1895.849976 131.049255 65791.960938 148.075226 2579.889893 149.059753 52617.328125 166.086304 1178990.125 260.219696 1749.27002 342.761902 1838.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016275678 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_219.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275678 SCANS=2494 63.329208 1288.130005 144.216095 1304.079956 160.075409 1782.880005 171.928467 1702.359985 184.666122 1650.969971 188.068222 56459.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016275680 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275680 SCANS=2495 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275682 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275682 SCANS=2496 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275684 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-histidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-2-3-4-8-16(24)22-14(7-5-6-9-19)17(25)23-15(18(26)27)10-13-11-20-12-21-13/h11-12,14-15H,2-10,19H2,1H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=NDHTWQXEEDOCBG-GJZGRUSLSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275684 SCANS=2497 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275686 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-histidine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-2-3-4-8-16(24)23-15(10-13-11-20-12-22-13)17(25)21-9-6-5-7-14(19)18(26)27/h11-12,14-15H,2-10,19H2,1H3,(H,20,22)(H,21,25)(H,23,24)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=VFWYDPGSOCCINZ-GJZGRUSLSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275686 SCANS=2498 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275688 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275688 SCANS=2499 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275691 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275691 SCANS=2500 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275693 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275693 SCANS=2501 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275695 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-histidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-3-12(2)8-16(24)21-7-5-4-6-14(19)17(25)23-15(18(26)27)9-13-10-20-11-22-13/h10-12,14-15H,3-9,19H2,1-2H3,(H,20,22)(H,21,24)(H,23,25)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=OSVDUNYBCNZTBQ-ZRNAQANOSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275695 SCANS=2502 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275697 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275697 SCANS=2503 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275699 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275699 SCANS=2504 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275701 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_219.mzML:scan:1887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275701 SCANS=2505 51.856441 996.48999 55.018822 1426.790039 70.744987 1121.800049 79.662567 1391.72998 81.985184 1305.02002 86.93763 1198.140015 87.04464 10417.860352 90.97731 3719.139893 92.55407 1674.060059 94.065567 1567.439941 106.065437 3036.399902 115.039383 6539.560059 115.075897 6835.640137 118.065659 1506.939941 120.044563 16353.660156 121.065002 2175.689941 130.065247 31876.150391 133.049561 2221.389893 138.091431 1418.349976 143.070389 44256.511719 144.043533 1322.939941 144.080811 19199.650391 148.075745 75015.148438 158.060059 41502.988281 162.091339 61743.308594 172.075546 35088.421875 176.07164 1630.380005 185.231079 1944.900024 190.08638 69283.796875 200.070526 39217.371094 216.951599 1355.400024 218.081116 111399.601562 234.960815 5592.470215 236.127701 4226.080078 246.11261 4093.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275704 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275704 SCANS=2506 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275706 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275706 SCANS=2507 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275708 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275708 SCANS=2508 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275710 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_219.mzML:scan:3566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275710 SCANS=2509 55.05526 2070.840088 69.070778 3322.25 70.042328 1916.030029 72.045219 7255.709961 74.097298 10740.320312 92.436897 2258.149902 100.076134 19865.830078 100.227737 2648.899902 100.89521 2107.310059 108.131409 1873.810059 111.117683 1877.869995 112.379997 2102.370117 121.697884 1879.910034 128.233124 2266.469971 132.166473 2022.609985 135.303894 2058.379883 142.123169 7577.589844 150.181061 2858.370117 156.138748 5020.189941 170.154114 2780.120117 184.169022 2488.540039 205.405457 2218.540039 336.325867 122198.710938 350.342255 8610.009766 496.670624 2469.300049 584.232849 2403.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016275712 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275712 SCANS=2510 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275714 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_219.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275714 SCANS=2511 55.882931 1312.77002 58.1642 1333.579956 63.648178 1175.030029 74.006737 9230.240234 80.494217 1299.400024 86.097092 49021.230469 91.054863 20473.320312 92.016991 4516.189941 95.049797 9265.790039 105.978539 1639.589966 112.111641 1642.099976 119.0495 42306.511719 120.011681 19761.400391 121.064651 1763.650024 122.027473 4081.810059 123.044327 66987.453125 132.102066 45866.140625 136.006119 2225.959961 136.07576 232089.65625 144.013519 8405.139648 144.080124 1686.050049 144.997467 4060.580078 147.032837 2090.629883 147.044083 32373.359375 148.042694 8863.799805 154.938629 1690.140015 159.952576 2313.409912 164.001358 15909.509766 165.054688 196624.890625 177.963165 1854.089966 177.999161 10173.280273 182.081177 202955.203125 192.0327 38846.910156 194.048645 10104.450195 209.842697 1528.569946 212.076248 1776.949951 214.007889 1932.680054 214.091965 2464.189941 240.230774 1676.719971 267.010193 3606.550049 267.045715 2274.0 268.263275 3207.590088 313.049103 2684.080078 326.679108 1561.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275717 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275717 SCANS=2512 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275719 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_219.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275719 SCANS=2513 51.40202 1308.810059 52.805439 1395.540039 55.996738 1418.290039 65.819252 1497.329956 84.081413 8504.009766 86.097023 6867.149902 91.054817 19319.679688 95.049767 6989.990234 101.20533 1423.109985 107.191193 1384.219971 108.123741 1507.670044 115.934898 1966.150024 119.0494 43414.300781 121.06488 1772.069946 123.044197 67248.773438 130.086258 2057.969971 136.075699 204608.609375 142.086288 1545.199951 144.441711 1754.030029 147.044052 33267.578125 147.113113 2851.699951 160.075745 1873.670044 165.054657 171372.984375 165.217407 1720.619995 172.075577 7777.02002 180.968155 1645.540039 182.081146 167449.15625 188.036789 3459.379883 189.102707 1864.76001 200.071243 3169.050049 204.031952 3136.0 232.026093 2314.909912 247.044159 5023.850098 247.742828 1971.380005 289.120697 6383.169922 303.63208 1870.459961 317.115021 13532.950195 346.17453 4153.22998 363.202515 6941.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016275721 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_219.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275721 SCANS=2514 63.50832 1278.02002 69.070686 5272.850098 80.387604 1251.949951 84.045082 3882.949951 86.097099 196525.890625 89.558502 1255.98999 92.547173 2519.389893 111.226486 1527.77002 126.055511 1320.589966 132.102036 197597.046875 140.034271 5809.339844 158.044754 14699.450195 162.406143 1237.199951 248.011658 1523.640015 276.006897 1561.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016275723 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275723 SCANS=2515 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275725 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_219.mzML:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275725 SCANS=2516 61.59198 1085.02002 67.352043 1137.47998 71.086357 4774.209961 78.615646 1259.310059 85.519096 1371.780029 85.543243 1473.02002 93.236397 1397.839966 99.080841 2903.649902 112.312332 1395.449951 120.011658 3089.540039 120.995827 4497.160156 122.027199 4391.490234 136.087158 1830.400024 151.983612 5507.560059 153.999374 2173.169922 156.138107 1829.810059 168.102234 2275.899902 190.095673 1731.069946 195.118744 1475.02002 199.8237 1546.609985 209.082184 7745.640137 218.063309 1735.780029 218.084427 41103.140625 220.100235 4883.600098 223.097702 20980.400391 224.10556 32734.710938 226.093338 3087.689941 236.138657 1515.25 238.106461 2976.340088 241.030869 12465.919922 293.105652 1856.359985 311.120728 1619.939941 311.15213 1907.189941 321.106873 4491.879883 339.116943 91531.476562 339.180908 68592.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016275728 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275728 SCANS=2517 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275730 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_219.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275730 SCANS=2518 63.50832 1278.02002 69.070686 5272.850098 80.387604 1251.949951 84.045082 3882.949951 86.097099 196525.890625 89.558502 1255.98999 92.547173 2519.389893 111.226486 1527.77002 126.055511 1320.589966 132.102036 197597.046875 140.034271 5809.339844 158.044754 14699.450195 162.406143 1237.199951 248.011658 1523.640015 276.006897 1561.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016275732 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275732 SCANS=2519 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275734 PEPMASS=440.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C23H41N3O5/c1-17(2)12-9-7-5-3-4-6-8-10-14-20(27)25-21(28)16-18(24)22(29)26-15-11-13-19(26)23(30)31/h17-19H,3-16,24H2,1-2H3,(H,30,31)(H,25,27,28)/t18-,19-/m0/s1 INCHIAUX=UQDRBMXORKCTDT-OALUTQOASA-N PUBMED=AP_219.mzML:scan:3062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275734 SCANS=2520 52.369091 1401.660034 82.127853 1497.140015 85.101929 1825.150024 86.097008 6454.950195 89.060349 5064.600098 90.977119 6175.439941 92.553642 1567.959961 98.061363 1731.579956 133.086166 4438.629883 141.544037 1710.140015 144.080826 31475.759766 149.023682 4583.919922 158.154114 2203.5 158.964661 3041.899902 161.107269 3426.909912 195.947144 1597.109985 258.243042 2277.169922 271.758118 1860.76001 326.208801 2084.129883 394.272003 3253.719971 398.424164 1942.050049 399.430237 5230.200195 401.047791 1890.089966 440.313324 121831.992188 440.47464 4691.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016275736 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_219.mzML:scan:3566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275736 SCANS=2521 55.05526 2070.840088 69.070778 3322.25 70.042328 1916.030029 72.045219 7255.709961 74.097298 10740.320312 92.436897 2258.149902 100.076134 19865.830078 100.227737 2648.899902 100.89521 2107.310059 108.131409 1873.810059 111.117683 1877.869995 112.379997 2102.370117 121.697884 1879.910034 128.233124 2266.469971 132.166473 2022.609985 135.303894 2058.379883 142.123169 7577.589844 150.181061 2858.370117 156.138748 5020.189941 170.154114 2780.120117 184.169022 2488.540039 205.405457 2218.540039 336.325867 122198.710938 350.342255 8610.009766 496.670624 2469.300049 584.232849 2403.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016275739 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_219.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275739 SCANS=2522 51.40202 1308.810059 52.805439 1395.540039 55.996738 1418.290039 65.819252 1497.329956 84.081413 8504.009766 86.097023 6867.149902 91.054817 19319.679688 95.049767 6989.990234 101.20533 1423.109985 107.191193 1384.219971 108.123741 1507.670044 115.934898 1966.150024 119.0494 43414.300781 121.06488 1772.069946 123.044197 67248.773438 130.086258 2057.969971 136.075699 204608.609375 142.086288 1545.199951 144.441711 1754.030029 147.044052 33267.578125 147.113113 2851.699951 160.075745 1873.670044 165.054657 171372.984375 165.217407 1720.619995 172.075577 7777.02002 180.968155 1645.540039 182.081146 167449.15625 188.036789 3459.379883 189.102707 1864.76001 200.071243 3169.050049 204.031952 3136.0 232.026093 2314.909912 247.044159 5023.850098 247.742828 1971.380005 289.120697 6383.169922 303.63208 1870.459961 317.115021 13532.950195 346.17453 4153.22998 363.202515 6941.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016275741 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275741 SCANS=2523 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275744 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275744 SCANS=2524 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275746 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-histidine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-2-3-4-8-16(24)22-15(10-13-11-20-12-21-13)17(25)23-14(18(26)27)7-5-6-9-19/h11-12,14-15H,2-10,19H2,1H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=LMUKAWGKEIZSRI-GJZGRUSLSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275746 SCANS=2525 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275749 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_219.mzML:scan:1887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275749 SCANS=2526 51.856441 996.48999 55.018822 1426.790039 70.744987 1121.800049 79.662567 1391.72998 81.985184 1305.02002 86.93763 1198.140015 87.04464 10417.860352 90.97731 3719.139893 92.55407 1674.060059 94.065567 1567.439941 106.065437 3036.399902 115.039383 6539.560059 115.075897 6835.640137 118.065659 1506.939941 120.044563 16353.660156 121.065002 2175.689941 130.065247 31876.150391 133.049561 2221.389893 138.091431 1418.349976 143.070389 44256.511719 144.043533 1322.939941 144.080811 19199.650391 148.075745 75015.148438 158.060059 41502.988281 162.091339 61743.308594 172.075546 35088.421875 176.07164 1630.380005 185.231079 1944.900024 190.08638 69283.796875 200.070526 39217.371094 216.951599 1355.400024 218.081116 111399.601562 234.960815 5592.470215 236.127701 4226.080078 246.11261 4093.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275751 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275751 SCANS=2527 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275753 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_219.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275753 SCANS=2528 63.50832 1278.02002 69.070686 5272.850098 80.387604 1251.949951 84.045082 3882.949951 86.097099 196525.890625 89.558502 1255.98999 92.547173 2519.389893 111.226486 1527.77002 126.055511 1320.589966 132.102036 197597.046875 140.034271 5809.339844 158.044754 14699.450195 162.406143 1237.199951 248.011658 1523.640015 276.006897 1561.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016275755 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)22-13-8-11-17(22)19(24)21-16(20(25)26)14-15-9-6-4-7-10-15/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=DQORURXXOAAQJN-IRXDYDNUSA-N PUBMED=AP_219.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275755 SCANS=2529 52.207771 1121.380005 53.51667 1183.569946 58.646969 1168.959961 59.46286 1284.109985 66.151497 1370.569946 68.617332 1366.449951 75.389832 1241.650024 83.795067 1383.23999 90.977226 13671.259766 91.054764 2355.800049 93.070251 3671.340088 95.853127 1447.349976 103.054604 6636.779785 105.070267 1838.180054 119.073036 6025.529785 120.081017 64155.660156 121.056503 2617.800049 121.065063 45015.359375 131.086105 3727.370117 138.091278 13125.429688 146.060516 10548.679688 148.112045 20815.279297 160.840973 1538.47998 164.070724 3903.780029 192.101822 86857.34375 220.934601 17918.400391 288.923462 2006.47998 311.135498 1585.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016275757 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275757 SCANS=2530 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275760 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-histidine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-3-12(2)8-16(24)22-15(9-13-10-20-11-21-13)17(25)23-14(18(26)27)6-4-5-7-19/h10-12,14-15H,3-9,19H2,1-2H3,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=SGCHBXVGIPWUCB-ZRNAQANOSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275760 SCANS=2531 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275762 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_219.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275762 SCANS=2532 53.039349 1842.349976 55.327671 1585.069946 58.606022 1517.050049 60.234489 1764.420044 74.438927 1817.609985 77.026237 1629.0 77.039497 2962.169922 79.055031 7605.049805 87.847107 1872.660034 91.054428 8775.740234 93.070374 15896.919922 95.049797 5509.330078 103.054688 102596.976562 105.044991 2384.379883 107.049599 32143.960938 120.081078 2240088.75 121.06517 1895.849976 131.049255 65791.960938 148.075226 2579.889893 149.059753 52617.328125 166.086304 1178990.125 260.219696 1749.27002 342.761902 1838.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016275763 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_219.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275763 SCANS=2533 63.329208 1288.130005 144.216095 1304.079956 160.075409 1782.880005 171.928467 1702.359985 184.666122 1650.969971 188.068222 56459.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016275765 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275765 SCANS=2534 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275767 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_219.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275767 SCANS=2535 63.591221 1666.719971 70.065933 111196.71875 70.989563 1225.359985 74.024361 3210.530029 81.737106 1233.150024 84.012466 1190.22998 86.097214 2585.830078 90.055588 5747.350098 91.059349 2088.570068 112.11261 4485.589844 116.070953 470955.5 118.086327 1985.02002 122.027237 9642.299805 129.138977 1851.780029 151.983414 7466.919922 161.098877 1421.079956 169.176468 1452.23999 172.042587 3390.939941 172.058868 1452.26001 221.958374 1474.0 222.028687 2452.580078 232.027496 2345.25 273.161896 6875.660156 273.590149 1642.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275770 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_219.mzML:scan:3566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275770 SCANS=2536 55.05526 2070.840088 69.070778 3322.25 70.042328 1916.030029 72.045219 7255.709961 74.097298 10740.320312 92.436897 2258.149902 100.076134 19865.830078 100.227737 2648.899902 100.89521 2107.310059 108.131409 1873.810059 111.117683 1877.869995 112.379997 2102.370117 121.697884 1879.910034 128.233124 2266.469971 132.166473 2022.609985 135.303894 2058.379883 142.123169 7577.589844 150.181061 2858.370117 156.138748 5020.189941 170.154114 2780.120117 184.169022 2488.540039 205.405457 2218.540039 336.325867 122198.710938 350.342255 8610.009766 496.670624 2469.300049 584.232849 2403.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016275773 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275773 SCANS=2537 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275776 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275776 SCANS=2538 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275778 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_219.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275778 SCANS=2539 55.882931 1312.77002 58.1642 1333.579956 63.648178 1175.030029 74.006737 9230.240234 80.494217 1299.400024 86.097092 49021.230469 91.054863 20473.320312 92.016991 4516.189941 95.049797 9265.790039 105.978539 1639.589966 112.111641 1642.099976 119.0495 42306.511719 120.011681 19761.400391 121.064651 1763.650024 122.027473 4081.810059 123.044327 66987.453125 132.102066 45866.140625 136.006119 2225.959961 136.07576 232089.65625 144.013519 8405.139648 144.080124 1686.050049 144.997467 4060.580078 147.032837 2090.629883 147.044083 32373.359375 148.042694 8863.799805 154.938629 1690.140015 159.952576 2313.409912 164.001358 15909.509766 165.054688 196624.890625 177.963165 1854.089966 177.999161 10173.280273 182.081177 202955.203125 192.0327 38846.910156 194.048645 10104.450195 209.842697 1528.569946 212.076248 1776.949951 214.007889 1932.680054 214.091965 2464.189941 240.230774 1676.719971 267.010193 3606.550049 267.045715 2274.0 268.263275 3207.590088 313.049103 2684.080078 326.679108 1561.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275780 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_219.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275780 SCANS=2540 56.047729 1623.280029 56.050381 28673.910156 57.332829 1172.310059 57.518871 1328.329956 61.011559 12984.519531 63.268929 1488.689941 69.043114 1762.390015 74.024292 3326.300049 74.060654 3337.169922 75.774986 1384.359985 80.383301 1299.540039 85.029007 1740.670044 85.302559 1370.650024 87.026878 7238.410156 95.060699 1862.469971 102.055473 24581.460938 104.053284 153071.078125 105.037354 2731.090088 112.112427 2016.209961 112.755577 1511.859985 133.031845 162311.421875 142.594833 1840.959961 150.05835 329122.5 152.101517 3534.129883 158.04509 4182.689941 168.058853 3353.209961 186.069061 3607.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016275782 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275782 SCANS=2541 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275784 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_219.mzML:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275784 SCANS=2542 61.59198 1085.02002 67.352043 1137.47998 71.086357 4774.209961 78.615646 1259.310059 85.519096 1371.780029 85.543243 1473.02002 93.236397 1397.839966 99.080841 2903.649902 112.312332 1395.449951 120.011658 3089.540039 120.995827 4497.160156 122.027199 4391.490234 136.087158 1830.400024 151.983612 5507.560059 153.999374 2173.169922 156.138107 1829.810059 168.102234 2275.899902 190.095673 1731.069946 195.118744 1475.02002 199.8237 1546.609985 209.082184 7745.640137 218.063309 1735.780029 218.084427 41103.140625 220.100235 4883.600098 223.097702 20980.400391 224.10556 32734.710938 226.093338 3087.689941 236.138657 1515.25 238.106461 2976.340088 241.030869 12465.919922 293.105652 1856.359985 311.120728 1619.939941 311.15213 1907.189941 321.106873 4491.879883 339.116943 91531.476562 339.180908 68592.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016275786 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_219.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275786 SCANS=2543 56.047729 1623.280029 56.050381 28673.910156 57.332829 1172.310059 57.518871 1328.329956 61.011559 12984.519531 63.268929 1488.689941 69.043114 1762.390015 74.024292 3326.300049 74.060654 3337.169922 75.774986 1384.359985 80.383301 1299.540039 85.029007 1740.670044 85.302559 1370.650024 87.026878 7238.410156 95.060699 1862.469971 102.055473 24581.460938 104.053284 153071.078125 105.037354 2731.090088 112.112427 2016.209961 112.755577 1511.859985 133.031845 162311.421875 142.594833 1840.959961 150.05835 329122.5 152.101517 3534.129883 158.04509 4182.689941 168.058853 3353.209961 186.069061 3607.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016275788 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_219.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275788 SCANS=2544 56.047729 1623.280029 56.050381 28673.910156 57.332829 1172.310059 57.518871 1328.329956 61.011559 12984.519531 63.268929 1488.689941 69.043114 1762.390015 74.024292 3326.300049 74.060654 3337.169922 75.774986 1384.359985 80.383301 1299.540039 85.029007 1740.670044 85.302559 1370.650024 87.026878 7238.410156 95.060699 1862.469971 102.055473 24581.460938 104.053284 153071.078125 105.037354 2731.090088 112.112427 2016.209961 112.755577 1511.859985 133.031845 162311.421875 142.594833 1840.959961 150.05835 329122.5 152.101517 3534.129883 158.04509 4182.689941 168.058853 3353.209961 186.069061 3607.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016275790 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_219.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275790 SCANS=2545 63.50832 1278.02002 69.070686 5272.850098 80.387604 1251.949951 84.045082 3882.949951 86.097099 196525.890625 89.558502 1255.98999 92.547173 2519.389893 111.226486 1527.77002 126.055511 1320.589966 132.102036 197597.046875 140.034271 5809.339844 158.044754 14699.450195 162.406143 1237.199951 248.011658 1523.640015 276.006897 1561.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016275793 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_219.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275793 SCANS=2546 55.882931 1312.77002 58.1642 1333.579956 63.648178 1175.030029 74.006737 9230.240234 80.494217 1299.400024 86.097092 49021.230469 91.054863 20473.320312 92.016991 4516.189941 95.049797 9265.790039 105.978539 1639.589966 112.111641 1642.099976 119.0495 42306.511719 120.011681 19761.400391 121.064651 1763.650024 122.027473 4081.810059 123.044327 66987.453125 132.102066 45866.140625 136.006119 2225.959961 136.07576 232089.65625 144.013519 8405.139648 144.080124 1686.050049 144.997467 4060.580078 147.032837 2090.629883 147.044083 32373.359375 148.042694 8863.799805 154.938629 1690.140015 159.952576 2313.409912 164.001358 15909.509766 165.054688 196624.890625 177.963165 1854.089966 177.999161 10173.280273 182.081177 202955.203125 192.0327 38846.910156 194.048645 10104.450195 209.842697 1528.569946 212.076248 1776.949951 214.007889 1932.680054 214.091965 2464.189941 240.230774 1676.719971 267.010193 3606.550049 267.045715 2274.0 268.263275 3207.590088 313.049103 2684.080078 326.679108 1561.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275795 PEPMASS=307.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)17-10-15(20)18-13(16(21)22)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=FFQPKRAENOWZPH-ZDUSSCGKSA-N PUBMED=AP_219.mzML:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275795 SCANS=2547 52.391788 1067.319946 57.693581 1284.140015 70.065933 13230.25 73.178619 1191.900024 91.559319 1277.959961 93.070572 2556.689941 98.097282 6015.410156 113.172791 1483.839966 114.055702 3589.560059 121.065063 37355.25 121.073387 2197.850098 121.470093 1434.900024 130.316025 1281.969971 142.086319 77651.929688 146.081909 1520.790039 163.087448 1648.76001 163.661789 1274.699951 220.132919 1667.420044 241.463623 1551.939941 261.123047 15482.110352 307.164764 3024.320068 END IONS BEGIN IONS TITLE=CCMSLIB00016275797 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_219.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275797 SCANS=2548 56.047729 1623.280029 56.050381 28673.910156 57.332829 1172.310059 57.518871 1328.329956 61.011559 12984.519531 63.268929 1488.689941 69.043114 1762.390015 74.024292 3326.300049 74.060654 3337.169922 75.774986 1384.359985 80.383301 1299.540039 85.029007 1740.670044 85.302559 1370.650024 87.026878 7238.410156 95.060699 1862.469971 102.055473 24581.460938 104.053284 153071.078125 105.037354 2731.090088 112.112427 2016.209961 112.755577 1511.859985 133.031845 162311.421875 142.594833 1840.959961 150.05835 329122.5 152.101517 3534.129883 158.04509 4182.689941 168.058853 3353.209961 186.069061 3607.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016275799 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_219.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275799 SCANS=2549 55.882931 1312.77002 58.1642 1333.579956 63.648178 1175.030029 74.006737 9230.240234 80.494217 1299.400024 86.097092 49021.230469 91.054863 20473.320312 92.016991 4516.189941 95.049797 9265.790039 105.978539 1639.589966 112.111641 1642.099976 119.0495 42306.511719 120.011681 19761.400391 121.064651 1763.650024 122.027473 4081.810059 123.044327 66987.453125 132.102066 45866.140625 136.006119 2225.959961 136.07576 232089.65625 144.013519 8405.139648 144.080124 1686.050049 144.997467 4060.580078 147.032837 2090.629883 147.044083 32373.359375 148.042694 8863.799805 154.938629 1690.140015 159.952576 2313.409912 164.001358 15909.509766 165.054688 196624.890625 177.963165 1854.089966 177.999161 10173.280273 182.081177 202955.203125 192.0327 38846.910156 194.048645 10104.450195 209.842697 1528.569946 212.076248 1776.949951 214.007889 1932.680054 214.091965 2464.189941 240.230774 1676.719971 267.010193 3606.550049 267.045715 2274.0 268.263275 3207.590088 313.049103 2684.080078 326.679108 1561.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275801 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_219.mzML:scan:2306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275801 SCANS=2550 50.408581 1378.219971 53.039471 2796.300049 57.9226 1731.72998 61.08173 1855.900024 65.657661 1797.209961 77.039268 5061.919922 79.054817 2370.199951 91.054733 58045.78125 93.070427 132332.234375 95.04966 21789.210938 103.054649 75910.382812 105.044991 6360.779785 105.070419 2452.23999 107.049629 2580.26001 118.065163 3778.120117 119.049187 9173.889648 121.06501 1972525.75 135.043915 7446.22998 136.075958 3337.340088 145.22998 2094.48999 146.059937 38778.039062 147.044357 9844.230469 149.0961 109542.117188 163.062744 5624.299805 164.070496 843068.125 165.054504 45930.289062 174.091888 3578.939941 192.101822 78710.851562 193.085861 241888.828125 198.185318 1970.939941 208.060303 142930.421875 214.338364 1916.849976 226.070999 5494.439941 236.091568 1391984.875 238.143524 3278.100098 254.101074 11193.240234 282.133453 29350.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016275803 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_219.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275803 SCANS=2551 56.047729 1623.280029 56.050381 28673.910156 57.332829 1172.310059 57.518871 1328.329956 61.011559 12984.519531 63.268929 1488.689941 69.043114 1762.390015 74.024292 3326.300049 74.060654 3337.169922 75.774986 1384.359985 80.383301 1299.540039 85.029007 1740.670044 85.302559 1370.650024 87.026878 7238.410156 95.060699 1862.469971 102.055473 24581.460938 104.053284 153071.078125 105.037354 2731.090088 112.112427 2016.209961 112.755577 1511.859985 133.031845 162311.421875 142.594833 1840.959961 150.05835 329122.5 152.101517 3534.129883 158.04509 4182.689941 168.058853 3353.209961 186.069061 3607.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016275805 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_219.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275805 SCANS=2552 53.039349 1842.349976 55.327671 1585.069946 58.606022 1517.050049 60.234489 1764.420044 74.438927 1817.609985 77.026237 1629.0 77.039497 2962.169922 79.055031 7605.049805 87.847107 1872.660034 91.054428 8775.740234 93.070374 15896.919922 95.049797 5509.330078 103.054688 102596.976562 105.044991 2384.379883 107.049599 32143.960938 120.081078 2240088.75 121.06517 1895.849976 131.049255 65791.960938 148.075226 2579.889893 149.059753 52617.328125 166.086304 1178990.125 260.219696 1749.27002 342.761902 1838.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016275808 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_219.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275808 SCANS=2553 63.329208 1288.130005 144.216095 1304.079956 160.075409 1782.880005 171.928467 1702.359985 184.666122 1650.969971 188.068222 56459.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016275810 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275810 SCANS=2554 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275812 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275812 SCANS=2555 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275814 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275814 SCANS=2556 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275816 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_219.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275816 SCANS=2557 55.882931 1312.77002 58.1642 1333.579956 63.648178 1175.030029 74.006737 9230.240234 80.494217 1299.400024 86.097092 49021.230469 91.054863 20473.320312 92.016991 4516.189941 95.049797 9265.790039 105.978539 1639.589966 112.111641 1642.099976 119.0495 42306.511719 120.011681 19761.400391 121.064651 1763.650024 122.027473 4081.810059 123.044327 66987.453125 132.102066 45866.140625 136.006119 2225.959961 136.07576 232089.65625 144.013519 8405.139648 144.080124 1686.050049 144.997467 4060.580078 147.032837 2090.629883 147.044083 32373.359375 148.042694 8863.799805 154.938629 1690.140015 159.952576 2313.409912 164.001358 15909.509766 165.054688 196624.890625 177.963165 1854.089966 177.999161 10173.280273 182.081177 202955.203125 192.0327 38846.910156 194.048645 10104.450195 209.842697 1528.569946 212.076248 1776.949951 214.007889 1932.680054 214.091965 2464.189941 240.230774 1676.719971 267.010193 3606.550049 267.045715 2274.0 268.263275 3207.590088 313.049103 2684.080078 326.679108 1561.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275818 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275818 SCANS=2558 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275820 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275820 SCANS=2559 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275823 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275823 SCANS=2560 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275825 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275825 SCANS=2561 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275827 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_219.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275827 SCANS=2562 63.591221 1666.719971 70.065933 111196.71875 70.989563 1225.359985 74.024361 3210.530029 81.737106 1233.150024 84.012466 1190.22998 86.097214 2585.830078 90.055588 5747.350098 91.059349 2088.570068 112.11261 4485.589844 116.070953 470955.5 118.086327 1985.02002 122.027237 9642.299805 129.138977 1851.780029 151.983414 7466.919922 161.098877 1421.079956 169.176468 1452.23999 172.042587 3390.939941 172.058868 1452.26001 221.958374 1474.0 222.028687 2452.580078 232.027496 2345.25 273.161896 6875.660156 273.590149 1642.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275829 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_219.mzML:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275829 SCANS=2563 61.59198 1085.02002 67.352043 1137.47998 71.086357 4774.209961 78.615646 1259.310059 85.519096 1371.780029 85.543243 1473.02002 93.236397 1397.839966 99.080841 2903.649902 112.312332 1395.449951 120.011658 3089.540039 120.995827 4497.160156 122.027199 4391.490234 136.087158 1830.400024 151.983612 5507.560059 153.999374 2173.169922 156.138107 1829.810059 168.102234 2275.899902 190.095673 1731.069946 195.118744 1475.02002 199.8237 1546.609985 209.082184 7745.640137 218.063309 1735.780029 218.084427 41103.140625 220.100235 4883.600098 223.097702 20980.400391 224.10556 32734.710938 226.093338 3087.689941 236.138657 1515.25 238.106461 2976.340088 241.030869 12465.919922 293.105652 1856.359985 311.120728 1619.939941 311.15213 1907.189941 321.106873 4491.879883 339.116943 91531.476562 339.180908 68592.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016275831 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275831 SCANS=2564 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275833 PEPMASS=440.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C23H41N3O5/c1-17(2)12-9-7-5-3-4-6-8-10-14-21(28)25-18(16-20(24)27)22(29)26-15-11-13-19(26)23(30)31/h17-19H,3-16H2,1-2H3,(H2,24,27)(H,25,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=XHOFYNPLAQUGIV-OALUTQOASA-N PUBMED=AP_219.mzML:scan:3062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275833 SCANS=2565 52.369091 1401.660034 82.127853 1497.140015 85.101929 1825.150024 86.097008 6454.950195 89.060349 5064.600098 90.977119 6175.439941 92.553642 1567.959961 98.061363 1731.579956 133.086166 4438.629883 141.544037 1710.140015 144.080826 31475.759766 149.023682 4583.919922 158.154114 2203.5 158.964661 3041.899902 161.107269 3426.909912 195.947144 1597.109985 258.243042 2277.169922 271.758118 1860.76001 326.208801 2084.129883 394.272003 3253.719971 398.424164 1942.050049 399.430237 5230.200195 401.047791 1890.089966 440.313324 121831.992188 440.47464 4691.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016275835 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_219.mzML:scan:3070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275835 SCANS=2566 51.29892 1205.73999 55.055031 5658.160156 57.070782 19241.349609 58.800522 1336.349976 65.369209 1372.400024 68.481682 1574.569946 70.065964 1963.869995 72.737244 1252.130005 74.728577 1342.150024 81.07061 1303.719971 83.086288 9062.410156 86.097153 4796.200195 87.09996 1541.23999 88.112617 2220.02002 92.54718 2738.620117 93.634262 1517.060059 98.984329 7698.910156 101.096558 15759.620117 102.777527 1518.880005 116.070953 1907.969971 124.999771 2047.77002 130.124374 1745.219971 132.107559 1483.219971 143.010742 10865.780273 144.080826 26918.169922 145.08403 1902.01001 161.108002 3175.790039 199.073013 45827.398438 202.676849 1552.98999 252.806808 1611.949951 296.295288 2289.320068 299.160309 10567.200195 305.589752 1596.589966 315.816071 1621.709961 329.3508 3671.629883 381.31662 1976.48999 399.233795 5129.540039 399.429657 51987.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016275838 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_219.mzML:scan:3070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275838 SCANS=2567 51.29892 1205.73999 55.055031 5658.160156 57.070782 19241.349609 58.800522 1336.349976 65.369209 1372.400024 68.481682 1574.569946 70.065964 1963.869995 72.737244 1252.130005 74.728577 1342.150024 81.07061 1303.719971 83.086288 9062.410156 86.097153 4796.200195 87.09996 1541.23999 88.112617 2220.02002 92.54718 2738.620117 93.634262 1517.060059 98.984329 7698.910156 101.096558 15759.620117 102.777527 1518.880005 116.070953 1907.969971 124.999771 2047.77002 130.124374 1745.219971 132.107559 1483.219971 143.010742 10865.780273 144.080826 26918.169922 145.08403 1902.01001 161.108002 3175.790039 199.073013 45827.398438 202.676849 1552.98999 252.806808 1611.949951 296.295288 2289.320068 299.160309 10567.200195 305.589752 1596.589966 315.816071 1621.709961 329.3508 3671.629883 381.31662 1976.48999 399.233795 5129.540039 399.429657 51987.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016275840 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275840 SCANS=2568 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275842 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_219.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275842 SCANS=2569 53.039349 1842.349976 55.327671 1585.069946 58.606022 1517.050049 60.234489 1764.420044 74.438927 1817.609985 77.026237 1629.0 77.039497 2962.169922 79.055031 7605.049805 87.847107 1872.660034 91.054428 8775.740234 93.070374 15896.919922 95.049797 5509.330078 103.054688 102596.976562 105.044991 2384.379883 107.049599 32143.960938 120.081078 2240088.75 121.06517 1895.849976 131.049255 65791.960938 148.075226 2579.889893 149.059753 52617.328125 166.086304 1178990.125 260.219696 1749.27002 342.761902 1838.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016275844 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_219.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275844 SCANS=2570 63.329208 1288.130005 144.216095 1304.079956 160.075409 1782.880005 171.928467 1702.359985 184.666122 1650.969971 188.068222 56459.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016275846 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_219.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275846 SCANS=2571 63.50832 1278.02002 69.070686 5272.850098 80.387604 1251.949951 84.045082 3882.949951 86.097099 196525.890625 89.558502 1255.98999 92.547173 2519.389893 111.226486 1527.77002 126.055511 1320.589966 132.102036 197597.046875 140.034271 5809.339844 158.044754 14699.450195 162.406143 1237.199951 248.011658 1523.640015 276.006897 1561.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016275848 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_219.mzML:scan:1887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275848 SCANS=2572 51.856441 996.48999 55.018822 1426.790039 70.744987 1121.800049 79.662567 1391.72998 81.985184 1305.02002 86.93763 1198.140015 87.04464 10417.860352 90.97731 3719.139893 92.55407 1674.060059 94.065567 1567.439941 106.065437 3036.399902 115.039383 6539.560059 115.075897 6835.640137 118.065659 1506.939941 120.044563 16353.660156 121.065002 2175.689941 130.065247 31876.150391 133.049561 2221.389893 138.091431 1418.349976 143.070389 44256.511719 144.043533 1322.939941 144.080811 19199.650391 148.075745 75015.148438 158.060059 41502.988281 162.091339 61743.308594 172.075546 35088.421875 176.07164 1630.380005 185.231079 1944.900024 190.08638 69283.796875 200.070526 39217.371094 216.951599 1355.400024 218.081116 111399.601562 234.960815 5592.470215 236.127701 4226.080078 246.11261 4093.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275851 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_219.mzML:scan:3070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275851 SCANS=2573 51.29892 1205.73999 55.055031 5658.160156 57.070782 19241.349609 58.800522 1336.349976 65.369209 1372.400024 68.481682 1574.569946 70.065964 1963.869995 72.737244 1252.130005 74.728577 1342.150024 81.07061 1303.719971 83.086288 9062.410156 86.097153 4796.200195 87.09996 1541.23999 88.112617 2220.02002 92.54718 2738.620117 93.634262 1517.060059 98.984329 7698.910156 101.096558 15759.620117 102.777527 1518.880005 116.070953 1907.969971 124.999771 2047.77002 130.124374 1745.219971 132.107559 1483.219971 143.010742 10865.780273 144.080826 26918.169922 145.08403 1902.01001 161.108002 3175.790039 199.073013 45827.398438 202.676849 1552.98999 252.806808 1611.949951 296.295288 2289.320068 299.160309 10567.200195 305.589752 1596.589966 315.816071 1621.709961 329.3508 3671.629883 381.31662 1976.48999 399.233795 5129.540039 399.429657 51987.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016275853 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_219.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275853 SCANS=2574 55.882931 1312.77002 58.1642 1333.579956 63.648178 1175.030029 74.006737 9230.240234 80.494217 1299.400024 86.097092 49021.230469 91.054863 20473.320312 92.016991 4516.189941 95.049797 9265.790039 105.978539 1639.589966 112.111641 1642.099976 119.0495 42306.511719 120.011681 19761.400391 121.064651 1763.650024 122.027473 4081.810059 123.044327 66987.453125 132.102066 45866.140625 136.006119 2225.959961 136.07576 232089.65625 144.013519 8405.139648 144.080124 1686.050049 144.997467 4060.580078 147.032837 2090.629883 147.044083 32373.359375 148.042694 8863.799805 154.938629 1690.140015 159.952576 2313.409912 164.001358 15909.509766 165.054688 196624.890625 177.963165 1854.089966 177.999161 10173.280273 182.081177 202955.203125 192.0327 38846.910156 194.048645 10104.450195 209.842697 1528.569946 212.076248 1776.949951 214.007889 1932.680054 214.091965 2464.189941 240.230774 1676.719971 267.010193 3606.550049 267.045715 2274.0 268.263275 3207.590088 313.049103 2684.080078 326.679108 1561.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275855 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_219.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275855 SCANS=2575 55.407398 1399.72998 62.42918 1297.150024 70.185432 1447.630005 84.081543 3958.409912 88.96283 1615.650024 91.054832 40010.0 95.04966 23779.869141 103.054489 3195.23999 107.049698 3150.189941 109.064667 2558.97998 110.642731 1460.109985 116.96656 11661.480469 117.669037 1385.98999 117.681007 1380.810059 118.065163 3302.100098 119.049431 95147.742188 121.065247 5390.740234 123.044243 152049.25 124.138062 1398.209961 136.075699 458699.53125 137.989273 3014.01001 139.98143 2955.919922 141.997925 6234.27002 144.065186 2312.300049 147.044052 70843.539062 153.997314 4844.350098 165.054596 353277.25 169.993134 2509.090088 172.008286 149070.328125 173.986893 2592.75 178.776779 1847.76001 181.992233 3522.780029 182.081131 260076.328125 186.024429 2005.23999 186.995728 6633.919922 200.003265 134301.59375 223.018417 3348.810059 227.049698 2972.73999 237.122849 11915.969727 255.045364 7097.939941 255.133865 1828.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016275857 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_219.mzML:scan:3566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275857 SCANS=2576 55.05526 2070.840088 69.070778 3322.25 70.042328 1916.030029 72.045219 7255.709961 74.097298 10740.320312 92.436897 2258.149902 100.076134 19865.830078 100.227737 2648.899902 100.89521 2107.310059 108.131409 1873.810059 111.117683 1877.869995 112.379997 2102.370117 121.697884 1879.910034 128.233124 2266.469971 132.166473 2022.609985 135.303894 2058.379883 142.123169 7577.589844 150.181061 2858.370117 156.138748 5020.189941 170.154114 2780.120117 184.169022 2488.540039 205.405457 2218.540039 336.325867 122198.710938 350.342255 8610.009766 496.670624 2469.300049 584.232849 2403.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016275859 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275859 SCANS=2577 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275861 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-histidine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-3-6-12(2)16(24)23-15(9-13-10-20-11-21-13)17(25)22-14(18(26)27)7-4-5-8-19/h10-12,14-15H,3-9,19H2,1-2H3,(H,20,21)(H,22,25)(H,23,24)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=PLTGCLNXCBSHML-ZRNAQANOSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275861 SCANS=2578 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275863 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275863 SCANS=2579 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275865 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275865 SCANS=2580 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275868 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_219.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275868 SCANS=2581 63.591221 1666.719971 70.065933 111196.71875 70.989563 1225.359985 74.024361 3210.530029 81.737106 1233.150024 84.012466 1190.22998 86.097214 2585.830078 90.055588 5747.350098 91.059349 2088.570068 112.11261 4485.589844 116.070953 470955.5 118.086327 1985.02002 122.027237 9642.299805 129.138977 1851.780029 151.983414 7466.919922 161.098877 1421.079956 169.176468 1452.23999 172.042587 3390.939941 172.058868 1452.26001 221.958374 1474.0 222.028687 2452.580078 232.027496 2345.25 273.161896 6875.660156 273.590149 1642.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275870 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_219.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275870 SCANS=2582 55.055069 2759.98999 56.965721 2704.899902 58.065929 1563.73999 68.477798 1141.689941 72.081581 29496.349609 84.081413 5694.379883 100.076019 4058.23999 101.06015 13276.330078 102.05555 13444.730469 112.112396 26909.449219 116.071381 1904.109985 118.086517 65943.492188 129.138809 23717.619141 130.0177 2435.370117 130.086395 14204.980469 140.034378 2903.100098 145.296448 1301.540039 158.045013 5023.669922 201.15979 29480.720703 206.01564 2484.689941 211.00563 1411.069946 216.633942 1345.780029 224.026077 12562.620117 234.011032 2610.030029 275.243744 15609.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016275872 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275872 SCANS=2583 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275874 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275874 SCANS=2584 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275876 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_219.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275876 SCANS=2585 51.40202 1308.810059 52.805439 1395.540039 55.996738 1418.290039 65.819252 1497.329956 84.081413 8504.009766 86.097023 6867.149902 91.054817 19319.679688 95.049767 6989.990234 101.20533 1423.109985 107.191193 1384.219971 108.123741 1507.670044 115.934898 1966.150024 119.0494 43414.300781 121.06488 1772.069946 123.044197 67248.773438 130.086258 2057.969971 136.075699 204608.609375 142.086288 1545.199951 144.441711 1754.030029 147.044052 33267.578125 147.113113 2851.699951 160.075745 1873.670044 165.054657 171372.984375 165.217407 1720.619995 172.075577 7777.02002 180.968155 1645.540039 182.081146 167449.15625 188.036789 3459.379883 189.102707 1864.76001 200.071243 3169.050049 204.031952 3136.0 232.026093 2314.909912 247.044159 5023.850098 247.742828 1971.380005 289.120697 6383.169922 303.63208 1870.459961 317.115021 13532.950195 346.17453 4153.22998 363.202515 6941.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016275878 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_219.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275878 SCANS=2586 51.89196 1072.48999 58.967072 1445.560059 60.900299 1386.25 69.215233 1344.540039 80.394432 1108.319946 84.752609 1180.439941 90.870972 1259.890015 93.002693 1488.709961 94.475403 1422.469971 95.589996 1499.180054 115.054031 1616.359985 119.820427 1400.699951 130.065628 1664.420044 131.072968 1626.359985 132.080795 6710.459961 148.075577 2942.530029 158.060379 1847.540039 159.067932 7977.97998 160.075653 64163.390625 175.086304 5739.259766 176.632996 1424.430054 183.160736 1268.400024 188.107254 9952.360352 202.073303 3394.659912 203.081558 49171.449219 231.11293 7714.370117 232.096649 25194.730469 275.102203 9434.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016275880 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-histidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-2-3-4-8-16(24)21-9-6-5-7-14(19)17(25)23-15(18(26)27)10-13-11-20-12-22-13/h11-12,14-15H,2-10,19H2,1H3,(H,20,22)(H,21,24)(H,23,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=XCSLVKCPKSQZSB-GJZGRUSLSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275880 SCANS=2587 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275882 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_219.mzML:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275882 SCANS=2588 61.59198 1085.02002 67.352043 1137.47998 71.086357 4774.209961 78.615646 1259.310059 85.519096 1371.780029 85.543243 1473.02002 93.236397 1397.839966 99.080841 2903.649902 112.312332 1395.449951 120.011658 3089.540039 120.995827 4497.160156 122.027199 4391.490234 136.087158 1830.400024 151.983612 5507.560059 153.999374 2173.169922 156.138107 1829.810059 168.102234 2275.899902 190.095673 1731.069946 195.118744 1475.02002 199.8237 1546.609985 209.082184 7745.640137 218.063309 1735.780029 218.084427 41103.140625 220.100235 4883.600098 223.097702 20980.400391 224.10556 32734.710938 226.093338 3087.689941 236.138657 1515.25 238.106461 2976.340088 241.030869 12465.919922 293.105652 1856.359985 311.120728 1619.939941 311.15213 1907.189941 321.106873 4491.879883 339.116943 91531.476562 339.180908 68592.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016275884 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275884 SCANS=2589 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275887 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_219.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275887 SCANS=2590 56.350052 1153.48999 58.06588 1537.969971 59.755409 1248.810059 60.300209 1230.920044 62.43206 1528.72998 66.206284 1107.060059 68.04998 1881.619995 70.065903 17883.730469 72.081337 4233.97998 74.02433 8488.139648 84.081383 4467.439941 90.476593 1534.359985 96.044922 1650.75 96.081177 2098.879883 96.244522 1440.359985 98.060303 3778.129883 98.096931 6670.810059 100.112427 1649.119995 102.055397 16797.369141 110.096802 35158.550781 114.055161 4672.060059 116.070976 35215.539062 128.070786 5982.029785 130.086197 2619.419922 141.676346 1307.599976 142.086304 47426.039062 144.102005 62072.660156 146.045074 2929.580078 153.102188 30682.880859 154.08609 5177.450195 170.153763 2496.570068 174.07608 3355.860107 179.081894 11244.200195 181.13385 4603.560059 182.117889 16282.820312 197.092117 2968.469971 198.911469 1507.160034 199.143875 12236.349609 225.123123 44595.03125 227.175308 2518.179932 240.232971 2216.649902 247.692749 1428.310059 271.165131 94222.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016275889 PEPMASS=382.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-histidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H31N5O4/c1-3-6-12(2)16(24)21-8-5-4-7-14(19)17(25)23-15(18(26)27)9-13-10-20-11-22-13/h10-12,14-15H,3-9,19H2,1-2H3,(H,20,22)(H,21,24)(H,23,25)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=CDHOTCDKTFNWEB-ZRNAQANOSA-N PUBMED=AP_219.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275889 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275889 SCANS=2591 51.991341 1256.839966 67.453789 1447.329956 81.045212 2141.189941 85.59346 1609.859985 86.387947 1967.400024 92.553574 1510.920044 94.065567 3815.52002 95.060852 12012.900391 96.068604 2899.189941 98.84034 1452.150024 102.055397 5392.080078 103.576393 2173.699951 108.080658 4899.060059 109.076111 1864.939941 116.070793 8611.169922 118.065552 3279.100098 119.060677 10095.139648 120.081253 9595.169922 121.000511 1423.560059 121.283974 1674.839966 122.071457 60588.460938 126.09153 5336.709961 128.070511 2705.189941 130.065247 2584.26001 130.086304 3215.120117 132.068451 4636.149902 133.075714 4672.890137 135.091675 42660.410156 137.107269 3536.050049 139.086594 1717.660034 144.08075 3931.459961 147.09166 92539.8125 150.729813 1611.930054 158.568085 1915.640015 159.112564 5330.620117 162.101959 1704.829956 164.118408 24007.0 169.097198 7326.640137 189.1353 1780.569946 190.097626 3743.110107 217.145996 3072.330078 218.129211 2603.889893 261.134583 41307.511719 273.133728 7672.620117 290.161499 9509.730469 305.590912 1890.800049 307.176056 14416.230469 319.176117 4611.310059 336.202393 22469.119141 336.3703 1651.670044 353.217468 13901.769531 365.215912 3406.639893 382.244659 173626.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016275891 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_219.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275891 SCANS=2592 63.591221 1666.719971 70.065933 111196.71875 70.989563 1225.359985 74.024361 3210.530029 81.737106 1233.150024 84.012466 1190.22998 86.097214 2585.830078 90.055588 5747.350098 91.059349 2088.570068 112.11261 4485.589844 116.070953 470955.5 118.086327 1985.02002 122.027237 9642.299805 129.138977 1851.780029 151.983414 7466.919922 161.098877 1421.079956 169.176468 1452.23999 172.042587 3390.939941 172.058868 1452.26001 221.958374 1474.0 222.028687 2452.580078 232.027496 2345.25 273.161896 6875.660156 273.590149 1642.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016275893 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_219.mzML:scan:1887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275893 SCANS=2593 51.856441 996.48999 55.018822 1426.790039 70.744987 1121.800049 79.662567 1391.72998 81.985184 1305.02002 86.93763 1198.140015 87.04464 10417.860352 90.97731 3719.139893 92.55407 1674.060059 94.065567 1567.439941 106.065437 3036.399902 115.039383 6539.560059 115.075897 6835.640137 118.065659 1506.939941 120.044563 16353.660156 121.065002 2175.689941 130.065247 31876.150391 133.049561 2221.389893 138.091431 1418.349976 143.070389 44256.511719 144.043533 1322.939941 144.080811 19199.650391 148.075745 75015.148438 158.060059 41502.988281 162.091339 61743.308594 172.075546 35088.421875 176.07164 1630.380005 185.231079 1944.900024 190.08638 69283.796875 200.070526 39217.371094 216.951599 1355.400024 218.081116 111399.601562 234.960815 5592.470215 236.127701 4226.080078 246.11261 4093.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016275895 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_219.mzML:scan:2306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275895 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275895 SCANS=2594 50.408581 1378.219971 53.039471 2796.300049 57.9226 1731.72998 61.08173 1855.900024 65.657661 1797.209961 77.039268 5061.919922 79.054817 2370.199951 91.054733 58045.78125 93.070427 132332.234375 95.04966 21789.210938 103.054649 75910.382812 105.044991 6360.779785 105.070419 2452.23999 107.049629 2580.26001 118.065163 3778.120117 119.049187 9173.889648 121.06501 1972525.75 135.043915 7446.22998 136.075958 3337.340088 145.22998 2094.48999 146.059937 38778.039062 147.044357 9844.230469 149.0961 109542.117188 163.062744 5624.299805 164.070496 843068.125 165.054504 45930.289062 174.091888 3578.939941 192.101822 78710.851562 193.085861 241888.828125 198.185318 1970.939941 208.060303 142930.421875 214.338364 1916.849976 226.070999 5494.439941 236.091568 1391984.875 238.143524 3278.100098 254.101074 11193.240234 282.133453 29350.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016275897 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_219.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275897 SCANS=2595 56.047729 1623.280029 56.050381 28673.910156 57.332829 1172.310059 57.518871 1328.329956 61.011559 12984.519531 63.268929 1488.689941 69.043114 1762.390015 74.024292 3326.300049 74.060654 3337.169922 75.774986 1384.359985 80.383301 1299.540039 85.029007 1740.670044 85.302559 1370.650024 87.026878 7238.410156 95.060699 1862.469971 102.055473 24581.460938 104.053284 153071.078125 105.037354 2731.090088 112.112427 2016.209961 112.755577 1511.859985 133.031845 162311.421875 142.594833 1840.959961 150.05835 329122.5 152.101517 3534.129883 158.04509 4182.689941 168.058853 3353.209961 186.069061 3607.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016275899 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_219.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275899 SCANS=2596 63.50832 1278.02002 69.070686 5272.850098 80.387604 1251.949951 84.045082 3882.949951 86.097099 196525.890625 89.558502 1255.98999 92.547173 2519.389893 111.226486 1527.77002 126.055511 1320.589966 132.102036 197597.046875 140.034271 5809.339844 158.044754 14699.450195 162.406143 1237.199951 248.011658 1523.640015 276.006897 1561.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016275902 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_228.mzML:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275902 SCANS=2597 50.245258 1070.449951 59.836079 1442.699951 63.943249 1226.219971 74.060623 2027.01001 78.529427 1349.170044 80.266769 1506.319946 84.081543 7309.47998 86.078903 1708.780029 91.054787 46368.480469 95.049728 19875.310547 95.060463 1632.050049 98.95623 2768.360107 103.054573 3526.870117 107.049751 2701.219971 109.065063 2895.340088 114.129204 1487.560059 116.966499 14401.75 118.065323 2827.840088 119.049408 116608.796875 121.065117 3672.939941 123.044273 170152.84375 129.138931 1973.329956 136.07576 518496.9375 137.059845 1887.420044 137.989319 2512.409912 139.982208 5515.870117 141.997787 4096.640137 144.065613 6899.950195 147.044098 77179.09375 150.501083 1510.76001 153.998245 6499.359863 165.054642 398303.5 169.991776 2442.399902 172.008301 189292.84375 173.988007 6726.859863 181.992294 3732.73999 182.081207 298560.25 186.024582 3174.570068 186.460495 1503.640015 186.995834 4308.450195 190.302689 1536.73999 197.040207 1769.630005 200.003281 167483.140625 223.019852 3160.850098 227.050644 4640.819824 237.123322 20492.880859 255.045074 8620.44043 255.133301 8053.649902 255.253815 1929.150024 278.139221 1845.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016275904 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_228.mzML:scan:3513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275904 SCANS=2598 50.553089 1620.0 55.055248 2585.98999 65.471313 2189.0 69.070618 4020.72998 72.045242 8699.919922 74.097298 17354.769531 81.070351 2113.280029 83.086067 2342.469971 86.09713 1917.390015 86.591949 1867.969971 88.112671 3797.860107 91.886726 2031.319946 95.086182 4638.25 100.076134 30676.529297 104.942093 2035.459961 128.107941 3158.26001 142.122879 7563.859863 144.339417 2285.909912 156.138382 5880.799805 161.242386 2041.449951 170.154526 5861.339844 184.16983 4967.040039 196.821075 2233.840088 198.18457 2585.850098 198.972839 2264.320068 215.173325 2538.909912 286.410278 2371.870117 308.293671 2547.969971 314.736389 2656.01001 336.325775 140391.890625 350.342346 9557.05957 679.593689 3429.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016275906 PEPMASS=493.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=GHJAVEOAJPIQCK-ZHQVELSSSA-N PUBMED=AP_228.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275906 SCANS=2599 50.860149 1663.040039 59.661659 1574.550049 60.71236 1789.050049 67.054947 3434.790039 68.407959 1820.109985 69.070442 2377.48999 70.065727 3887.679932 71.086159 7725.080078 72.045059 2581.689941 74.097237 12579.980469 79.054848 3135.139893 80.432693 1937.119995 81.070389 6284.060059 86.097 5277.220215 88.112717 66013.671875 91.054779 3918.870117 93.070297 8325.889648 95.086197 12750.269531 98.096458 2267.47998 100.07576 5470.640137 102.128891 1871.48999 105.070389 11133.150391 106.431992 1832.099976 107.086098 11685.790039 109.064491 1807.319946 109.101463 6312.759766 111.568718 1861.390015 117.070099 3199.580078 119.085777 11553.950195 121.064957 3644.560059 121.101158 8495.75 123.080528 3240.73999 129.070312 2701.679932 129.692627 1946.390015 130.085373 2488.75 131.085556 8188.350098 133.101196 14262.44043 135.11673 13252.629883 140.107101 24590.050781 142.123062 6845.950195 143.08577 9290.360352 145.101074 15548.679688 147.116882 11560.139648 149.095657 2582.919922 149.132416 5048.97998 151.112076 2992.280029 153.336136 2322.310059 155.085159 4342.189941 156.138138 7701.279785 157.101318 10440.099609 158.117661 57944.949219 159.116989 24531.919922 161.095901 3160.580078 161.132294 7074.149902 163.111694 5390.720215 169.100861 4596.680176 170.138947 2731.909912 170.153778 46988.960938 171.116928 8999.469727 173.13266 15905.280273 174.783752 2558.909912 175.111801 12648.980469 175.148407 2911.120117 177.126907 13996.540039 183.116653 6187.580078 184.168793 4252.399902 185.132721 5892.740234 186.148972 24653.330078 187.148041 6331.700195 189.12738 5665.640137 191.142517 6727.279785 195.116867 2244.23999 196.093658 2785.199951 196.170166 3622.219971 197.132278 8583.019531 199.148636 8117.339844 201.12674 3348.199951 201.163559 5185.640137 203.142685 2399.969971 209.132645 3245.199951 210.185349 4658.660156 211.147812 10036.370117 213.163818 3890.199951 215.144302 3263.149902 217.158981 2804.02002 225.163361 4499.930176 227.142487 6645.609863 237.163574 3558.909912 239.142883 2948.090088 239.179062 2866.179932 241.159012 3756.639893 250.216187 8278.05957 252.2314 3517.100098 253.160446 2353.080078 262.215302 4133.97998 264.23233 6977.450195 276.233185 4667.870117 278.248566 3072.649902 291.211914 2640.73999 293.224854 10573.480469 307.241638 6105.540039 308.294556 14152.209961 317.225433 8075.0 320.256439 3216.77002 335.236755 32260.599609 353.247314 15954.530273 410.343689 3475.75 412.356903 6918.620117 422.342468 41417.839844 430.331268 75985.960938 430.389313 4652.279785 440.291046 3480.189941 440.351807 67487.140625 458.362579 179004.28125 476.37384 250694.171875 493.359589 17252.330078 493.435577 18446.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016275909 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_228.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275909 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275909 SCANS=2600 58.721951 1544.900024 71.086311 36918.289062 73.028999 2720.969971 74.006271 5589.290039 74.024452 8311.370117 76.02198 1473.459961 78.135612 1379.699951 84.08065 1941.630005 88.040039 1912.219971 91.7006 1485.630005 91.740463 1750.98999 95.060387 2274.300049 99.080963 13470.580078 103.735283 1570.119995 120.011627 22763.169922 120.988228 2532.98999 120.995697 33679.550781 122.027206 41740.339844 124.112457 9888.599609 136.972198 2242.73999 151.983444 51975.640625 153.999039 16980.830078 156.137894 3829.679932 168.102554 9064.780273 171.063858 1815.319946 172.07901 9588.450195 177.999008 10266.879883 184.094849 1858.430054 186.112381 5461.660156 195.025375 10966.450195 209.082764 10152.679688 209.815048 1834.839966 210.073685 1936.209961 211.086548 1620.079956 212.089478 2250.850098 218.084457 292705.59375 220.100113 28975.490234 223.07933 1933.550049 223.098145 28115.050781 224.105865 45898.929688 225.089722 3806.72998 226.09227 10362.820312 226.171921 1621.859985 231.400635 1718.619995 234.102982 2300.389893 236.091766 4740.049805 237.099899 5725.509766 238.105331 14568.389648 240.084656 2473.51001 241.03093 93697.109375 248.089737 3297.610107 253.117188 2828.02002 254.100708 3018.969971 265.11673 5097.160156 266.099487 6634.700195 282.1185 3518.110107 283.126129 5055.330078 293.106781 5666.890137 293.13855 2284.370117 295.123047 2077.76001 303.095642 3375.649902 311.085236 7791.890137 311.121185 10165.269531 311.15155 4894.830078 321.10675 17735.720703 339.116699 407177.8125 339.179138 104391.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016275911 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275911 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275911 SCANS=2601 51.641129 1147.709961 59.68784 1094.170044 66.488899 1284.530029 70.065933 36326.519531 70.957527 1267.609985 74.024323 1724.410034 75.356133 1493.790039 76.763969 1085.209961 77.267723 1240.060059 84.081573 1303.199951 86.097099 1748.469971 90.05555 7646.810059 90.718971 1251.819946 91.230812 1223.689941 96.330994 1214.23999 109.947937 1342.920044 112.112869 1682.47998 116.070938 180550.390625 117.202744 1334.459961 118.086868 2186.459961 119.118042 1191.48999 122.026947 3151.090088 126.185738 1419.380005 129.138428 1503.410034 137.27269 1458.920044 138.706894 1365.97998 141.92775 1318.810059 148.370041 1334.630005 151.983551 3194.959961 160.468933 1414.930054 179.056961 1285.219971 273.001892 1396.530029 273.221313 1571.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016275914 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_228.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275914 SCANS=2602 53.101559 1388.280029 57.51968 1157.099976 64.648727 1461.079956 69.070686 4459.410156 84.044907 3797.25 86.097054 233416.1875 108.535133 1347.530029 109.226532 1320.689941 110.231049 1315.72998 112.039719 2400.969971 131.116394 1383.349976 132.102005 278766.21875 138.301086 1511.569946 140.034302 10467.709961 158.044739 23678.830078 283.647797 1385.800049 295.692413 1435.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016275916 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-alanine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,32)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=SVFFWULOSFRSLI-HEWLLZEPSA-N PUBMED=AP_228.mzML:scan:2462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275916 SCANS=2603 53.196171 1445.540039 57.044312 1481.829956 72.04528 7611.97998 78.161621 1601.900024 92.547333 3654.120117 93.070427 3388.120117 93.514847 1625.199951 95.086082 2964.610107 105.070427 3672.5 107.086197 3888.550049 112.058891 1691.579956 119.086258 2666.050049 121.101357 3277.25 128.107224 16860.300781 131.085571 3924.870117 133.101105 3128.419922 135.116837 2751.439941 143.085419 2050.780029 145.10173 4235.259766 147.117142 8120.279785 149.132294 2863.379883 154.122803 2492.310059 157.101227 2331.389893 159.117279 7861.290039 161.132584 2576.409912 163.111877 2673.959961 169.100891 2031.349976 171.116608 2526.530029 175.111298 3954.139893 177.127228 2745.27002 183.117279 2295.550049 187.149673 2391.76001 197.134293 3048.72998 208.170624 5187.680176 211.148911 3912.590088 220.169357 3760.179932 225.164124 2246.709961 241.159897 1834.829956 271.031403 2304.600098 272.481628 2048.820068 293.225983 3957.290039 300.646149 1914.75 335.237366 8837.200195 353.248322 3857.709961 380.294281 9897.929688 398.304596 18539.740234 416.315796 46874.449219 434.326172 179919.25 END IONS BEGIN IONS TITLE=CCMSLIB00016275918 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275918 SCANS=2604 51.641129 1147.709961 59.68784 1094.170044 66.488899 1284.530029 70.065933 36326.519531 70.957527 1267.609985 74.024323 1724.410034 75.356133 1493.790039 76.763969 1085.209961 77.267723 1240.060059 84.081573 1303.199951 86.097099 1748.469971 90.05555 7646.810059 90.718971 1251.819946 91.230812 1223.689941 96.330994 1214.23999 109.947937 1342.920044 112.112869 1682.47998 116.070938 180550.390625 117.202744 1334.459961 118.086868 2186.459961 119.118042 1191.48999 122.026947 3151.090088 126.185738 1419.380005 129.138428 1503.410034 137.27269 1458.920044 138.706894 1365.97998 141.92775 1318.810059 148.370041 1334.630005 151.983551 3194.959961 160.468933 1414.930054 179.056961 1285.219971 273.001892 1396.530029 273.221313 1571.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016275921 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_228.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275921 SCANS=2605 53.709881 1339.530029 54.12735 1125.349976 66.929077 1384.349976 76.510773 1477.900024 89.039009 1675.349976 92.546463 2259.840088 95.060928 10087.94043 96.064072 4587.560059 98.060783 2587.790039 99.044533 9752.799805 112.08728 8568.589844 113.090477 1667.98999 116.049896 2484.429932 116.070892 7619.930176 118.065437 3379.399902 134.060394 3134.379883 144.044418 45258.769531 144.081207 2676.149902 151.096298 1871.030029 162.054855 5429.290039 188.03421 197364.359375 206.438873 1741.219971 216.065475 144170.375 228.111404 1534.430054 234.076111 35461.429688 258.112183 4331.0 349.20166 1889.819946 349.242157 4205.790039 349.308044 13117.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016275924 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_228.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275924 SCANS=2606 50.66267 1306.540039 55.055191 19710.009766 57.070789 48644.910156 59.049839 3216.199951 59.68354 1405.51001 62.832851 1504.569946 67.055054 1982.380005 69.070686 1842.26001 70.062286 2938.080078 70.065941 42901.570312 71.069229 10653.219727 74.097137 3030.679932 83.086197 25668.349609 88.112457 2832.379883 92.554779 3731.560059 95.085983 3713.219971 97.101509 2370.320068 97.905838 1509.060059 98.097031 2100.899902 98.984596 21251.960938 101.096619 57860.429688 116.070938 113109.75 117.067589 2791.679932 117.074471 28259.929688 121.101089 2234.919922 124.999947 9073.459961 142.122681 3963.030029 143.010452 25274.580078 144.080811 34851.699219 161.106995 2866.429932 199.073013 140738.625 225.088318 2166.429932 243.098495 6325.529785 249.865509 1686.73999 279.145599 1940.339966 299.161591 35211.800781 328.345093 1906.410034 329.350555 2199.320068 335.312958 2157.340088 381.319153 46134.96875 399.29834 3264.830078 399.429688 47924.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016275926 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_228.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275926 SCANS=2607 50.66267 1306.540039 55.055191 19710.009766 57.070789 48644.910156 59.049839 3216.199951 59.68354 1405.51001 62.832851 1504.569946 67.055054 1982.380005 69.070686 1842.26001 70.062286 2938.080078 70.065941 42901.570312 71.069229 10653.219727 74.097137 3030.679932 83.086197 25668.349609 88.112457 2832.379883 92.554779 3731.560059 95.085983 3713.219971 97.101509 2370.320068 97.905838 1509.060059 98.097031 2100.899902 98.984596 21251.960938 101.096619 57860.429688 116.070938 113109.75 117.067589 2791.679932 117.074471 28259.929688 121.101089 2234.919922 124.999947 9073.459961 142.122681 3963.030029 143.010452 25274.580078 144.080811 34851.699219 161.106995 2866.429932 199.073013 140738.625 225.088318 2166.429932 243.098495 6325.529785 249.865509 1686.73999 279.145599 1940.339966 299.161591 35211.800781 328.345093 1906.410034 329.350555 2199.320068 335.312958 2157.340088 381.319153 46134.96875 399.29834 3264.830078 399.429688 47924.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016275929 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_228.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275929 SCANS=2608 50.7076 2064.949951 51.023941 4383.22998 57.976181 2167.199951 60.36739 2648.26001 68.826057 2178.0 74.097054 2579.149902 77.039543 8680.110352 79.054863 21911.410156 91.054672 24335.570312 93.070503 36554.558594 95.04982 18486.339844 102.046303 3018.73999 103.05468 256638.234375 105.045097 4718.97998 107.049492 73185.546875 118.065323 6046.459961 120.081047 5305824.0 121.064629 2901.600098 131.04921 157209.421875 139.538193 2861.320068 148.076004 3164.879883 149.059769 147300.140625 164.919647 3525.23999 166.086258 2966194.5 166.536362 2226.25 167.069839 2503.320068 212.527527 2258.669922 239.485077 2662.26001 293.813446 2369.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016275931 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_228.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275931 SCANS=2609 91.553284 1421.410034 92.548233 1792.0 96.437119 1518.300049 99.044693 1746.040039 101.39772 1357.26001 120.080963 5917.259766 150.750061 1482.060059 157.602295 1375.25 160.075546 5090.419922 160.663284 1337.369995 166.086395 1375.060059 188.068222 127535.398438 361.473145 1709.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016275933 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,31)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=IMCCSJVLDUKLAL-HEWLLZEPSA-N PUBMED=AP_228.mzML:scan:2462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275933 SCANS=2610 53.196171 1445.540039 57.044312 1481.829956 72.04528 7611.97998 78.161621 1601.900024 92.547333 3654.120117 93.070427 3388.120117 93.514847 1625.199951 95.086082 2964.610107 105.070427 3672.5 107.086197 3888.550049 112.058891 1691.579956 119.086258 2666.050049 121.101357 3277.25 128.107224 16860.300781 131.085571 3924.870117 133.101105 3128.419922 135.116837 2751.439941 143.085419 2050.780029 145.10173 4235.259766 147.117142 8120.279785 149.132294 2863.379883 154.122803 2492.310059 157.101227 2331.389893 159.117279 7861.290039 161.132584 2576.409912 163.111877 2673.959961 169.100891 2031.349976 171.116608 2526.530029 175.111298 3954.139893 177.127228 2745.27002 183.117279 2295.550049 187.149673 2391.76001 197.134293 3048.72998 208.170624 5187.680176 211.148911 3912.590088 220.169357 3760.179932 225.164124 2246.709961 241.159897 1834.829956 271.031403 2304.600098 272.481628 2048.820068 293.225983 3957.290039 300.646149 1914.75 335.237366 8837.200195 353.248322 3857.709961 380.294281 9897.929688 398.304596 18539.740234 416.315796 46874.449219 434.326172 179919.25 END IONS BEGIN IONS TITLE=CCMSLIB00016275936 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_228.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275936 SCANS=2611 51.641129 1147.709961 59.68784 1094.170044 66.488899 1284.530029 70.065933 36326.519531 70.957527 1267.609985 74.024323 1724.410034 75.356133 1493.790039 76.763969 1085.209961 77.267723 1240.060059 84.081573 1303.199951 86.097099 1748.469971 90.05555 7646.810059 90.718971 1251.819946 91.230812 1223.689941 96.330994 1214.23999 109.947937 1342.920044 112.112869 1682.47998 116.070938 180550.390625 117.202744 1334.459961 118.086868 2186.459961 119.118042 1191.48999 122.026947 3151.090088 126.185738 1419.380005 129.138428 1503.410034 137.27269 1458.920044 138.706894 1365.97998 141.92775 1318.810059 148.370041 1334.630005 151.983551 3194.959961 160.468933 1414.930054 179.056961 1285.219971 273.001892 1396.530029 273.221313 1571.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016275938 PEPMASS=493.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)31-23-20-21-25(31)28(33)30-27(29(34)35)24(3)5-2/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,33)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=AGFXZLIKMWXESV-ZHQVELSSSA-N PUBMED=AP_228.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275938 SCANS=2612 50.860149 1663.040039 59.661659 1574.550049 60.71236 1789.050049 67.054947 3434.790039 68.407959 1820.109985 69.070442 2377.48999 70.065727 3887.679932 71.086159 7725.080078 72.045059 2581.689941 74.097237 12579.980469 79.054848 3135.139893 80.432693 1937.119995 81.070389 6284.060059 86.097 5277.220215 88.112717 66013.671875 91.054779 3918.870117 93.070297 8325.889648 95.086197 12750.269531 98.096458 2267.47998 100.07576 5470.640137 102.128891 1871.48999 105.070389 11133.150391 106.431992 1832.099976 107.086098 11685.790039 109.064491 1807.319946 109.101463 6312.759766 111.568718 1861.390015 117.070099 3199.580078 119.085777 11553.950195 121.064957 3644.560059 121.101158 8495.75 123.080528 3240.73999 129.070312 2701.679932 129.692627 1946.390015 130.085373 2488.75 131.085556 8188.350098 133.101196 14262.44043 135.11673 13252.629883 140.107101 24590.050781 142.123062 6845.950195 143.08577 9290.360352 145.101074 15548.679688 147.116882 11560.139648 149.095657 2582.919922 149.132416 5048.97998 151.112076 2992.280029 153.336136 2322.310059 155.085159 4342.189941 156.138138 7701.279785 157.101318 10440.099609 158.117661 57944.949219 159.116989 24531.919922 161.095901 3160.580078 161.132294 7074.149902 163.111694 5390.720215 169.100861 4596.680176 170.138947 2731.909912 170.153778 46988.960938 171.116928 8999.469727 173.13266 15905.280273 174.783752 2558.909912 175.111801 12648.980469 175.148407 2911.120117 177.126907 13996.540039 183.116653 6187.580078 184.168793 4252.399902 185.132721 5892.740234 186.148972 24653.330078 187.148041 6331.700195 189.12738 5665.640137 191.142517 6727.279785 195.116867 2244.23999 196.093658 2785.199951 196.170166 3622.219971 197.132278 8583.019531 199.148636 8117.339844 201.12674 3348.199951 201.163559 5185.640137 203.142685 2399.969971 209.132645 3245.199951 210.185349 4658.660156 211.147812 10036.370117 213.163818 3890.199951 215.144302 3263.149902 217.158981 2804.02002 225.163361 4499.930176 227.142487 6645.609863 237.163574 3558.909912 239.142883 2948.090088 239.179062 2866.179932 241.159012 3756.639893 250.216187 8278.05957 252.2314 3517.100098 253.160446 2353.080078 262.215302 4133.97998 264.23233 6977.450195 276.233185 4667.870117 278.248566 3072.649902 291.211914 2640.73999 293.224854 10573.480469 307.241638 6105.540039 308.294556 14152.209961 317.225433 8075.0 320.256439 3216.77002 335.236755 32260.599609 353.247314 15954.530273 410.343689 3475.75 412.356903 6918.620117 422.342468 41417.839844 430.331268 75985.960938 430.389313 4652.279785 440.291046 3480.189941 440.351807 67487.140625 458.362579 179004.28125 476.37384 250694.171875 493.359589 17252.330078 493.435577 18446.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016275940 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275940 SCANS=2613 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016275942 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275942 SCANS=2614 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016275944 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h4-10,12,14H,3,11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=ZUNTTZVJIPFOOD-USZOJTKQSA-N PUBMED=AP_228.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275944 SCANS=2615 52.537552 1248.319946 84.081444 9837.320312 86.092209 1749.76001 86.097122 16936.480469 89.060463 1970.76001 91.054848 2038.97998 93.070419 4099.680176 98.096962 13862.610352 103.054848 2787.669922 103.123413 11948.620117 112.112503 2267.219971 120.184509 1443.920044 121.065079 193955.015625 121.927238 1417.699951 136.076065 7014.330078 138.080582 3298.320068 138.091339 62071.589844 145.065475 2257.26001 160.075821 7966.930176 161.393768 1399.699951 162.091675 3102.850098 165.055099 4813.040039 172.07518 11292.25 174.091736 2261.100098 182.080917 5486.390137 188.070786 2140.340088 189.102432 5345.040039 200.070099 8848.139648 217.096893 4840.0 285.160461 2382.449951 302.185547 18080.039062 319.213287 19334.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016275946 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)18-12(3)16(21)19-14(17(22)23)10-13-8-6-5-7-9-13/h4-9,12,14H,10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=HNBHWENQHMZTSZ-LMXVOCTKSA-N PUBMED=AP_228.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275946 SCANS=2616 52.537552 1248.319946 84.081444 9837.320312 86.092209 1749.76001 86.097122 16936.480469 89.060463 1970.76001 91.054848 2038.97998 93.070419 4099.680176 98.096962 13862.610352 103.054848 2787.669922 103.123413 11948.620117 112.112503 2267.219971 120.184509 1443.920044 121.065079 193955.015625 121.927238 1417.699951 136.076065 7014.330078 138.080582 3298.320068 138.091339 62071.589844 145.065475 2257.26001 160.075821 7966.930176 161.393768 1399.699951 162.091675 3102.850098 165.055099 4813.040039 172.07518 11292.25 174.091736 2261.100098 182.080917 5486.390137 188.070786 2140.340088 189.102432 5345.040039 200.070099 8848.139648 217.096893 4840.0 285.160461 2382.449951 302.185547 18080.039062 319.213287 19334.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016275948 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-10(7-24)12(21)19-9(13(22)23)4-3-5-17-14(15)16/h8-10,24H,3-7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=CTLKESIZZOXPMX-UWVGGRQHSA-N PUBMED=AP_228.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275948 SCANS=2617 53.566341 1135.099976 64.228813 1311.01001 65.879898 1253.290039 66.68811 1442.619995 69.034302 10070.599609 70.701042 1192.170044 79.840843 1510.069946 80.368279 1402.630005 88.195007 1452.790039 98.06057 3677.120117 117.057701 1778.310059 124.45591 1494.290039 130.06514 9806.610352 132.081039 3873.139893 134.862961 1399.27002 143.072693 2135.139893 144.081253 6861.359863 155.070938 6201.97998 158.085464 1472.939941 158.097198 4361.180176 160.075714 88894.023438 167.072998 1709.099976 168.080338 10129.730469 177.102539 5534.339844 186.091431 83301.15625 224.104202 2210.889893 232.076782 3036.22998 242.11261 2387.22998 270.144562 3316.23999 303.668976 1567.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016275950 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-11(20)15(21)18-13(10-12-6-3-2-4-7-12)16(22)19-9-5-8-14(19)17(23)24/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,18,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=IMGGOMHCJVXGTR-KBPBESRZSA-N PUBMED=AP_228.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275950 SCANS=2618 50.121929 1167.619995 50.938671 1219.410034 51.182018 1105.300049 53.67028 1109.849976 54.376678 1040.0 58.743271 1202.469971 58.816589 1271.709961 59.218071 1295.369995 86.262627 1278.579956 116.050232 4071.159912 118.065933 1382.329956 118.35009 1474.050049 120.595032 1353.319946 124.096764 1357.47998 128.953308 1781.939941 132.043945 1787.079956 134.06041 5001.689941 144.044434 45964.828125 149.047653 1473.900024 154.629364 1609.790039 162.055359 6093.220215 166.889511 1608.359985 188.034225 139186.21875 216.065262 53551.238281 216.085388 2079.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016275952 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275952 SCANS=2619 55.05505 3779.159912 64.031113 1110.0 65.218742 1323.329956 66.912132 1108.699951 70.718613 1423.47998 74.006447 2654.679932 74.024391 4022.669922 76.320557 1806.939941 83.049713 2605.159912 92.01667 1918.02002 92.554047 1749.900024 102.211281 1277.140015 120.011589 8598.889648 120.995819 9000.030273 122.020653 1299.800049 122.02739 11796.019531 124.076057 2762.810059 128.071045 8071.779785 131.048401 1299.550049 151.983414 11103.669922 153.998932 4673.100098 156.047455 9074.160156 156.065323 3183.98999 170.080643 4102.299805 176.412445 1365.77002 177.998291 3215.75 195.025375 1719.390015 202.053116 73973.023438 204.069107 13765.530273 241.030594 11683.959961 277.067078 1770.550049 323.073669 3074.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016275954 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275954 SCANS=2620 55.05513 7254.120117 63.501438 1223.170044 64.162033 1262.640015 67.414772 1443.410034 70.279778 1472.859985 82.552597 1218.22998 83.04982 33607.578125 84.081261 1818.640015 86.096901 2477.070068 102.596809 1774.780029 107.962601 1239.75 111.0653 1143.069946 112.087273 1927.75 120.995583 13601.5 122.027237 7489.950195 134.215622 1410.939941 139.556564 1603.72998 141.130615 1298.910034 144.080856 2695.179932 152.070679 3652.800049 156.048111 2653.620117 170.08107 2299.810059 177.998947 1989.329956 202.053162 83899.296875 204.069168 7376.240234 211.508743 1499.97998 220.620956 1428.790039 238.097412 5686.660156 277.067627 1837.469971 323.073975 2858.820068 323.244171 9769.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016275957 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_228.mzML:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275957 SCANS=2621 50.245258 1070.449951 59.836079 1442.699951 63.943249 1226.219971 74.060623 2027.01001 78.529427 1349.170044 80.266769 1506.319946 84.081543 7309.47998 86.078903 1708.780029 91.054787 46368.480469 95.049728 19875.310547 95.060463 1632.050049 98.95623 2768.360107 103.054573 3526.870117 107.049751 2701.219971 109.065063 2895.340088 114.129204 1487.560059 116.966499 14401.75 118.065323 2827.840088 119.049408 116608.796875 121.065117 3672.939941 123.044273 170152.84375 129.138931 1973.329956 136.07576 518496.9375 137.059845 1887.420044 137.989319 2512.409912 139.982208 5515.870117 141.997787 4096.640137 144.065613 6899.950195 147.044098 77179.09375 150.501083 1510.76001 153.998245 6499.359863 165.054642 398303.5 169.991776 2442.399902 172.008301 189292.84375 173.988007 6726.859863 181.992294 3732.73999 182.081207 298560.25 186.024582 3174.570068 186.460495 1503.640015 186.995834 4308.450195 190.302689 1536.73999 197.040207 1769.630005 200.003281 167483.140625 223.019852 3160.850098 227.050644 4640.819824 237.123322 20492.880859 255.045074 8620.44043 255.133301 8053.649902 255.253815 1929.150024 278.139221 1845.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016275959 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_228.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275959 SCANS=2622 51.775768 1210.109985 55.234451 1253.300049 56.050381 53255.929688 60.105881 1336.099976 61.01152 31899.160156 69.20858 1468.130005 74.024483 3548.399902 74.060822 7859.069824 84.045059 2838.23999 84.081337 1925.02002 85.029099 3732.300049 86.097099 3613.209961 87.026917 13830.669922 96.044228 1617.630005 102.055367 48627.460938 104.053261 261578.78125 105.037132 2642.25 121.064796 1486.959961 124.086349 1875.0 133.031815 307328.4375 133.137207 1730.569946 138.102539 1955.579956 140.03392 4464.560059 150.058319 553930.75 152.101364 56067.988281 158.0448 6323.290039 168.058853 7750.549805 186.068726 8016.879883 217.318466 1771.089966 307.088318 2278.310059 307.16626 1587.050049 313.033264 1586.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016275961 PEPMASS=487.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)31-26(29(35)30-24-28(33)34)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26H,2-8,11-15,19,22-24H2,1H3,(H,30,35)(H,31,32)(H,33,34)/b10-9-/t26-/m0/s1 INCHIAUX=CYFNYKARGBEUKU-IMHHWWNFSA-N PUBMED=AP_228.mzML:scan:3021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275961 SCANS=2623 50.482319 1510.790039 54.551701 1536.930054 58.06918 1654.630005 58.912289 1450.640015 65.163078 1391.800049 69.070053 1477.329956 92.546547 3248.080078 105.089081 1679.089966 108.253769 1543.040039 118.065666 3041.209961 144.081009 23791.210938 146.060043 15234.209961 159.091827 23846.970703 177.658905 1853.810059 188.034592 1827.810059 188.070572 46389.660156 205.096954 21748.990234 210.110092 6502.399902 242.593567 1749.27002 317.617249 1865.209961 423.33783 4089.179932 469.340515 2197.290039 487.34848 7875.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016275963 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_228.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275963 SCANS=2624 55.61441 1186.97998 66.208771 1300.689941 67.933441 1397.099976 68.50946 1260.51001 74.006691 1750.380005 86.092163 1857.22998 86.097099 35150.621094 91.054863 14869.480469 92.016701 1670.52002 95.049583 6618.200195 114.365334 1838.73999 119.049408 39885.410156 120.011658 5828.52002 121.064728 3024.399902 121.459839 1444.209961 123.044258 55737.03125 132.092072 1939.140015 132.102051 33866.179688 136.07576 173926.765625 144.013596 8848.780273 144.997421 3453.860107 146.390274 1473.660034 147.044373 25842.089844 148.043198 1894.670044 159.076752 2880.889893 164.000549 4161.779785 165.054657 143365.796875 177.998779 2750.879883 182.081223 137236.703125 192.032455 10686.240234 194.047974 2037.26001 207.261688 1594.459961 212.076691 1698.030029 214.092056 3344.429932 222.712006 1504.650024 240.232162 5378.209961 241.055344 1650.910034 243.065552 1540.0 267.04895 1762.02002 268.263702 7386.240234 313.322327 3186.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016275965 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_228.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275965 SCANS=2625 50.7076 2064.949951 51.023941 4383.22998 57.976181 2167.199951 60.36739 2648.26001 68.826057 2178.0 74.097054 2579.149902 77.039543 8680.110352 79.054863 21911.410156 91.054672 24335.570312 93.070503 36554.558594 95.04982 18486.339844 102.046303 3018.73999 103.05468 256638.234375 105.045097 4718.97998 107.049492 73185.546875 118.065323 6046.459961 120.081047 5305824.0 121.064629 2901.600098 131.04921 157209.421875 139.538193 2861.320068 148.076004 3164.879883 149.059769 147300.140625 164.919647 3525.23999 166.086258 2966194.5 166.536362 2226.25 167.069839 2503.320068 212.527527 2258.669922 239.485077 2662.26001 293.813446 2369.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016275967 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_228.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275967 SCANS=2626 91.553284 1421.410034 92.548233 1792.0 96.437119 1518.300049 99.044693 1746.040039 101.39772 1357.26001 120.080963 5917.259766 150.750061 1482.060059 157.602295 1375.25 160.075546 5090.419922 160.663284 1337.369995 166.086395 1375.060059 188.068222 127535.398438 361.473145 1709.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016275969 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275969 SCANS=2627 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016275971 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275971 SCANS=2628 55.05505 3779.159912 64.031113 1110.0 65.218742 1323.329956 66.912132 1108.699951 70.718613 1423.47998 74.006447 2654.679932 74.024391 4022.669922 76.320557 1806.939941 83.049713 2605.159912 92.01667 1918.02002 92.554047 1749.900024 102.211281 1277.140015 120.011589 8598.889648 120.995819 9000.030273 122.020653 1299.800049 122.02739 11796.019531 124.076057 2762.810059 128.071045 8071.779785 131.048401 1299.550049 151.983414 11103.669922 153.998932 4673.100098 156.047455 9074.160156 156.065323 3183.98999 170.080643 4102.299805 176.412445 1365.77002 177.998291 3215.75 195.025375 1719.390015 202.053116 73973.023438 204.069107 13765.530273 241.030594 11683.959961 277.067078 1770.550049 323.073669 3074.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016275974 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275974 SCANS=2629 55.05513 7254.120117 63.501438 1223.170044 64.162033 1262.640015 67.414772 1443.410034 70.279778 1472.859985 82.552597 1218.22998 83.04982 33607.578125 84.081261 1818.640015 86.096901 2477.070068 102.596809 1774.780029 107.962601 1239.75 111.0653 1143.069946 112.087273 1927.75 120.995583 13601.5 122.027237 7489.950195 134.215622 1410.939941 139.556564 1603.72998 141.130615 1298.910034 144.080856 2695.179932 152.070679 3652.800049 156.048111 2653.620117 170.08107 2299.810059 177.998947 1989.329956 202.053162 83899.296875 204.069168 7376.240234 211.508743 1499.97998 220.620956 1428.790039 238.097412 5686.660156 277.067627 1837.469971 323.073975 2858.820068 323.244171 9769.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016275976 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_228.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275976 SCANS=2630 50.121929 1167.619995 50.938671 1219.410034 51.182018 1105.300049 53.67028 1109.849976 54.376678 1040.0 58.743271 1202.469971 58.816589 1271.709961 59.218071 1295.369995 86.262627 1278.579956 116.050232 4071.159912 118.065933 1382.329956 118.35009 1474.050049 120.595032 1353.319946 124.096764 1357.47998 128.953308 1781.939941 132.043945 1787.079956 134.06041 5001.689941 144.044434 45964.828125 149.047653 1473.900024 154.629364 1609.790039 162.055359 6093.220215 166.889511 1608.359985 188.034225 139186.21875 216.065262 53551.238281 216.085388 2079.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016275978 PEPMASS=325.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_228.mzML:scan:944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275978 SCANS=2631 55.43121 1512.76001 57.180462 1361.97998 85.184563 1387.339966 92.546944 2252.879883 111.759888 1398.77002 127.288383 1417.949951 127.781616 1453.050049 127.792183 1287.119995 129.069885 2832.050049 130.065216 12140.849609 130.208298 1406.099976 143.07254 2535.76001 144.080811 19870.039062 154.06514 6462.930176 156.0457 1695.23999 158.060059 60521.101562 158.096634 2478.840088 160.040115 2190.52002 162.053864 1992.77002 170.060486 6729.470215 172.075592 61250.589844 172.090515 3080.610107 173.107605 3516.97998 174.055054 24027.609375 186.091599 7790.549805 186.769531 1407.540039 198.055618 1585.630005 200.070557 81421.523438 200.107635 5445.720215 216.065002 2941.459961 217.452026 1392.76001 218.080566 5210.359863 228.102203 2901.060059 234.074417 1730.430054 234.55278 1523.170044 244.060745 4578.339844 246.111954 4303.350098 247.825409 1680.369995 262.07132 12227.870117 272.091339 6240.080078 290.101654 3620.090088 308.11203 15537.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016275980 PEPMASS=475.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(31)29-23(2)27(32)30-25(28(33)34)22-24-19-16-15-17-20-24/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,25-/m0/s1 INCHIAUX=UBXULTDAPQEFKQ-ZCYQVOJMSA-N PUBMED=AP_228.mzML:scan:2468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275980 SCANS=2632 56.61319 1564.98999 63.658119 1580.060059 66.234367 1628.900024 72.045151 22973.640625 79.054817 2261.199951 81.070587 4802.149902 86.796951 1927.0 91.054993 3927.73999 93.070412 8530.339844 95.085709 8753.429688 100.076241 4097.029785 105.070419 11565.669922 107.086151 9548.360352 109.101418 3281.199951 114.091682 1973.300049 117.069763 2767.439941 119.085716 9276.419922 121.06427 2131.719971 121.101227 10440.419922 122.030724 1938.380005 123.081001 2290.050049 125.09613 2952.23999 128.10704 55345.910156 128.116074 3923.330078 130.988159 1920.880005 131.085464 8033.069824 133.10144 11703.0 135.116699 12428.05957 141.09549 1639.869995 142.122864 7054.859863 143.085815 4310.25 145.10141 14596.120117 147.116776 15405.950195 149.095551 2156.909912 149.132263 5271.390137 151.111679 2492.52002 154.122726 4444.709961 155.085403 4400.569824 156.138397 3516.459961 157.100739 13180.669922 159.116669 21208.240234 160.43338 1849.660034 161.132706 11909.730469 163.111633 7088.740234 168.137802 4700.120117 169.1008 2868.969971 170.108353 2037.939941 170.153244 3614.169922 171.116653 7411.700195 173.132446 6308.799805 175.111938 14591.0 175.148483 2012.73999 177.127716 11275.490234 181.100174 2176.669922 182.153671 4467.109863 183.117142 5949.310059 185.132477 5040.970215 187.148361 3628.47998 189.127411 7393.52002 191.143265 3085.879883 197.132355 8505.80957 199.148315 4948.910156 201.127411 4375.410156 201.163971 4134.470215 203.143555 2274.97998 208.16951 9919.330078 209.13237 5041.879883 211.148056 10877.360352 213.127396 2504.629883 213.163284 4578.779785 215.142517 3025.120117 217.15918 3043.110107 220.169495 8683.719727 222.184937 7000.839844 223.147247 3394.429932 224.200302 3214.820068 225.163116 5603.689941 227.143738 2494.830078 227.177231 2737.209961 229.159607 2557.419922 234.185654 3912.600098 236.201248 3472.689941 237.163177 4162.899902 239.142578 2923.929932 239.179779 3933.409912 241.158081 2857.889893 243.173401 2089.919922 247.149094 2140.639893 253.196472 2422.699951 260.201141 2219.52002 266.819794 2080.169922 275.179047 1932.170044 293.225922 10072.480469 302.248901 2118.790039 307.241364 4863.640137 311.235931 2282.709961 317.226776 7361.0 325.25296 3754.120117 335.236877 26179.910156 353.247681 10913.389648 368.294708 3765.560059 370.310638 4873.75 380.293762 27176.140625 398.25351 3380.370117 398.305756 50503.308594 416.315765 153527.53125 434.326263 384553.4375 475.354492 3973.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016275982 PEPMASS=563.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-valine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)34-30(24(2)3)31(38)33-28(32(39)40)23-25-19-21-27(36)22-20-25/h19-22,24,26,28,30,35-36H,4-18,23H2,1-3H3,(H,33,38)(H,34,37)(H,39,40)/t26?,28-,30-/m0/s1 INCHIAUX=OJIOUSMANAVGRX-VXVPTFAUSA-N PUBMED=AP_228.mzML:scan:2769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275982 SCANS=2633 50.105782 1650.810059 50.65279 1572.439941 51.80724 1683.98999 69.070709 2605.97998 83.570778 1615.079956 95.086288 2479.590088 99.345741 1731.199951 111.825233 1748.180054 112.076149 11019.599609 115.901253 1709.170044 117.934669 1731.47998 121.101387 3387.120117 129.102325 47205.230469 131.085785 3098.76001 133.100906 2664.090088 144.080124 2097.419922 145.100998 3460.22998 147.11673 4582.109863 157.10112 2523.01001 159.116882 5243.799805 163.111877 2652.209961 173.132187 2687.030029 175.110947 2913.889893 175.144699 3716.639893 185.132721 2230.139893 189.125504 1999.790039 197.132385 2456.73999 199.147293 2279.01001 209.132309 2336.290039 211.144379 9012.349609 241.155884 1990.709961 277.563751 2277.379883 317.225647 3556.879883 335.236572 8557.80957 353.245758 4773.5 455.362427 9368.509766 463.330017 6487.950195 473.37381 8631.849609 481.339935 15878.230469 481.464874 2169.790039 499.353577 37279.429688 517.362793 20004.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016275984 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275984 SCANS=2634 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016275986 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_228.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275986 SCANS=2635 50.66267 1306.540039 55.055191 19710.009766 57.070789 48644.910156 59.049839 3216.199951 59.68354 1405.51001 62.832851 1504.569946 67.055054 1982.380005 69.070686 1842.26001 70.062286 2938.080078 70.065941 42901.570312 71.069229 10653.219727 74.097137 3030.679932 83.086197 25668.349609 88.112457 2832.379883 92.554779 3731.560059 95.085983 3713.219971 97.101509 2370.320068 97.905838 1509.060059 98.097031 2100.899902 98.984596 21251.960938 101.096619 57860.429688 116.070938 113109.75 117.067589 2791.679932 117.074471 28259.929688 121.101089 2234.919922 124.999947 9073.459961 142.122681 3963.030029 143.010452 25274.580078 144.080811 34851.699219 161.106995 2866.429932 199.073013 140738.625 225.088318 2166.429932 243.098495 6325.529785 249.865509 1686.73999 279.145599 1940.339966 299.161591 35211.800781 328.345093 1906.410034 329.350555 2199.320068 335.312958 2157.340088 381.319153 46134.96875 399.29834 3264.830078 399.429688 47924.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016275988 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_228.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275988 SCANS=2636 58.721951 1544.900024 71.086311 36918.289062 73.028999 2720.969971 74.006271 5589.290039 74.024452 8311.370117 76.02198 1473.459961 78.135612 1379.699951 84.08065 1941.630005 88.040039 1912.219971 91.7006 1485.630005 91.740463 1750.98999 95.060387 2274.300049 99.080963 13470.580078 103.735283 1570.119995 120.011627 22763.169922 120.988228 2532.98999 120.995697 33679.550781 122.027206 41740.339844 124.112457 9888.599609 136.972198 2242.73999 151.983444 51975.640625 153.999039 16980.830078 156.137894 3829.679932 168.102554 9064.780273 171.063858 1815.319946 172.07901 9588.450195 177.999008 10266.879883 184.094849 1858.430054 186.112381 5461.660156 195.025375 10966.450195 209.082764 10152.679688 209.815048 1834.839966 210.073685 1936.209961 211.086548 1620.079956 212.089478 2250.850098 218.084457 292705.59375 220.100113 28975.490234 223.07933 1933.550049 223.098145 28115.050781 224.105865 45898.929688 225.089722 3806.72998 226.09227 10362.820312 226.171921 1621.859985 231.400635 1718.619995 234.102982 2300.389893 236.091766 4740.049805 237.099899 5725.509766 238.105331 14568.389648 240.084656 2473.51001 241.03093 93697.109375 248.089737 3297.610107 253.117188 2828.02002 254.100708 3018.969971 265.11673 5097.160156 266.099487 6634.700195 282.1185 3518.110107 283.126129 5055.330078 293.106781 5666.890137 293.13855 2284.370117 295.123047 2077.76001 303.095642 3375.649902 311.085236 7791.890137 311.121185 10165.269531 311.15155 4894.830078 321.10675 17735.720703 339.116699 407177.8125 339.179138 104391.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016275991 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-2-5-12(17)15-8-3-6-10(15)13(18)16-9-4-7-11(16)14(19)20/h10-11H,3-4,6-9H2,1H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=DWGJAGFKEFELET-QWRGUYRKSA-N PUBMED=AP_228.mzML:scan:1774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275991 SCANS=2637 55.018848 4760.459961 69.034431 1369.310059 80.948387 1497.469971 103.0541 1591.709961 109.779823 1300.349976 120.044647 2950.290039 120.081009 2032.589966 130.065643 2080.959961 131.231934 1492.300049 132.044373 2644.709961 132.080307 1725.430054 135.79631 1392.23999 142.064621 2790.709961 144.080551 4354.259766 145.084381 7524.620117 146.023605 44084.339844 146.06015 10305.429688 149.023087 3762.879883 156.044479 9979.120117 160.075897 7092.459961 162.054916 39141.679688 163.312973 1366.27002 164.930099 3451.149902 166.085052 2361.820068 170.059937 9829.799805 174.054947 438641.90625 188.070602 83616.601562 188.087921 3517.48999 216.065399 122262.203125 234.075699 3422.280029 262.107391 14724.099609 279.091705 1556.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016275993 PEPMASS=493.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-25(23-24(2)3)28(33)31-22-19-20-26(31)29(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,32)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SFIIAWFBEYXQQA-MRMKNCAQSA-N PUBMED=AP_228.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275993 SCANS=2638 50.860149 1663.040039 59.661659 1574.550049 60.71236 1789.050049 67.054947 3434.790039 68.407959 1820.109985 69.070442 2377.48999 70.065727 3887.679932 71.086159 7725.080078 72.045059 2581.689941 74.097237 12579.980469 79.054848 3135.139893 80.432693 1937.119995 81.070389 6284.060059 86.097 5277.220215 88.112717 66013.671875 91.054779 3918.870117 93.070297 8325.889648 95.086197 12750.269531 98.096458 2267.47998 100.07576 5470.640137 102.128891 1871.48999 105.070389 11133.150391 106.431992 1832.099976 107.086098 11685.790039 109.064491 1807.319946 109.101463 6312.759766 111.568718 1861.390015 117.070099 3199.580078 119.085777 11553.950195 121.064957 3644.560059 121.101158 8495.75 123.080528 3240.73999 129.070312 2701.679932 129.692627 1946.390015 130.085373 2488.75 131.085556 8188.350098 133.101196 14262.44043 135.11673 13252.629883 140.107101 24590.050781 142.123062 6845.950195 143.08577 9290.360352 145.101074 15548.679688 147.116882 11560.139648 149.095657 2582.919922 149.132416 5048.97998 151.112076 2992.280029 153.336136 2322.310059 155.085159 4342.189941 156.138138 7701.279785 157.101318 10440.099609 158.117661 57944.949219 159.116989 24531.919922 161.095901 3160.580078 161.132294 7074.149902 163.111694 5390.720215 169.100861 4596.680176 170.138947 2731.909912 170.153778 46988.960938 171.116928 8999.469727 173.13266 15905.280273 174.783752 2558.909912 175.111801 12648.980469 175.148407 2911.120117 177.126907 13996.540039 183.116653 6187.580078 184.168793 4252.399902 185.132721 5892.740234 186.148972 24653.330078 187.148041 6331.700195 189.12738 5665.640137 191.142517 6727.279785 195.116867 2244.23999 196.093658 2785.199951 196.170166 3622.219971 197.132278 8583.019531 199.148636 8117.339844 201.12674 3348.199951 201.163559 5185.640137 203.142685 2399.969971 209.132645 3245.199951 210.185349 4658.660156 211.147812 10036.370117 213.163818 3890.199951 215.144302 3263.149902 217.158981 2804.02002 225.163361 4499.930176 227.142487 6645.609863 237.163574 3558.909912 239.142883 2948.090088 239.179062 2866.179932 241.159012 3756.639893 250.216187 8278.05957 252.2314 3517.100098 253.160446 2353.080078 262.215302 4133.97998 264.23233 6977.450195 276.233185 4667.870117 278.248566 3072.649902 291.211914 2640.73999 293.224854 10573.480469 307.241638 6105.540039 308.294556 14152.209961 317.225433 8075.0 320.256439 3216.77002 335.236755 32260.599609 353.247314 15954.530273 410.343689 3475.75 412.356903 6918.620117 422.342468 41417.839844 430.331268 75985.960938 430.389313 4652.279785 440.291046 3480.189941 440.351807 67487.140625 458.362579 179004.28125 476.37384 250694.171875 493.359589 17252.330078 493.435577 18446.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016275995 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=HKHPAOIGKMRMDN-JSGCOSHPSA-N PUBMED=AP_228.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275995 SCANS=2639 52.537552 1248.319946 84.081444 9837.320312 86.092209 1749.76001 86.097122 16936.480469 89.060463 1970.76001 91.054848 2038.97998 93.070419 4099.680176 98.096962 13862.610352 103.054848 2787.669922 103.123413 11948.620117 112.112503 2267.219971 120.184509 1443.920044 121.065079 193955.015625 121.927238 1417.699951 136.076065 7014.330078 138.080582 3298.320068 138.091339 62071.589844 145.065475 2257.26001 160.075821 7966.930176 161.393768 1399.699951 162.091675 3102.850098 165.055099 4813.040039 172.07518 11292.25 174.091736 2261.100098 182.080917 5486.390137 188.070786 2140.340088 189.102432 5345.040039 200.070099 8848.139648 217.096893 4840.0 285.160461 2382.449951 302.185547 18080.039062 319.213287 19334.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016275997 PEPMASS=475.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H46N2O4/c1-21(2)16-12-9-7-5-6-8-10-15-19-25(31)29-24(20-23-17-13-11-14-18-23)27(32)30-26(22(3)4)28(33)34/h11,13-14,17-18,21-22,24,26H,5-10,12,15-16,19-20H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=KJZPZHALWWSGQA-AHWVRZQESA-N PUBMED=AP_228.mzML:scan:2468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275997 SCANS=2640 56.61319 1564.98999 63.658119 1580.060059 66.234367 1628.900024 72.045151 22973.640625 79.054817 2261.199951 81.070587 4802.149902 86.796951 1927.0 91.054993 3927.73999 93.070412 8530.339844 95.085709 8753.429688 100.076241 4097.029785 105.070419 11565.669922 107.086151 9548.360352 109.101418 3281.199951 114.091682 1973.300049 117.069763 2767.439941 119.085716 9276.419922 121.06427 2131.719971 121.101227 10440.419922 122.030724 1938.380005 123.081001 2290.050049 125.09613 2952.23999 128.10704 55345.910156 128.116074 3923.330078 130.988159 1920.880005 131.085464 8033.069824 133.10144 11703.0 135.116699 12428.05957 141.09549 1639.869995 142.122864 7054.859863 143.085815 4310.25 145.10141 14596.120117 147.116776 15405.950195 149.095551 2156.909912 149.132263 5271.390137 151.111679 2492.52002 154.122726 4444.709961 155.085403 4400.569824 156.138397 3516.459961 157.100739 13180.669922 159.116669 21208.240234 160.43338 1849.660034 161.132706 11909.730469 163.111633 7088.740234 168.137802 4700.120117 169.1008 2868.969971 170.108353 2037.939941 170.153244 3614.169922 171.116653 7411.700195 173.132446 6308.799805 175.111938 14591.0 175.148483 2012.73999 177.127716 11275.490234 181.100174 2176.669922 182.153671 4467.109863 183.117142 5949.310059 185.132477 5040.970215 187.148361 3628.47998 189.127411 7393.52002 191.143265 3085.879883 197.132355 8505.80957 199.148315 4948.910156 201.127411 4375.410156 201.163971 4134.470215 203.143555 2274.97998 208.16951 9919.330078 209.13237 5041.879883 211.148056 10877.360352 213.127396 2504.629883 213.163284 4578.779785 215.142517 3025.120117 217.15918 3043.110107 220.169495 8683.719727 222.184937 7000.839844 223.147247 3394.429932 224.200302 3214.820068 225.163116 5603.689941 227.143738 2494.830078 227.177231 2737.209961 229.159607 2557.419922 234.185654 3912.600098 236.201248 3472.689941 237.163177 4162.899902 239.142578 2923.929932 239.179779 3933.409912 241.158081 2857.889893 243.173401 2089.919922 247.149094 2140.639893 253.196472 2422.699951 260.201141 2219.52002 266.819794 2080.169922 275.179047 1932.170044 293.225922 10072.480469 302.248901 2118.790039 307.241364 4863.640137 311.235931 2282.709961 317.226776 7361.0 325.25296 3754.120117 335.236877 26179.910156 353.247681 10913.389648 368.294708 3765.560059 370.310638 4873.75 380.293762 27176.140625 398.25351 3380.370117 398.305756 50503.308594 416.315765 153527.53125 434.326263 384553.4375 475.354492 3973.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016275999 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_228.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016275999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016275999 SCANS=2641 50.66267 1306.540039 55.055191 19710.009766 57.070789 48644.910156 59.049839 3216.199951 59.68354 1405.51001 62.832851 1504.569946 67.055054 1982.380005 69.070686 1842.26001 70.062286 2938.080078 70.065941 42901.570312 71.069229 10653.219727 74.097137 3030.679932 83.086197 25668.349609 88.112457 2832.379883 92.554779 3731.560059 95.085983 3713.219971 97.101509 2370.320068 97.905838 1509.060059 98.097031 2100.899902 98.984596 21251.960938 101.096619 57860.429688 116.070938 113109.75 117.067589 2791.679932 117.074471 28259.929688 121.101089 2234.919922 124.999947 9073.459961 142.122681 3963.030029 143.010452 25274.580078 144.080811 34851.699219 161.106995 2866.429932 199.073013 140738.625 225.088318 2166.429932 243.098495 6325.529785 249.865509 1686.73999 279.145599 1940.339966 299.161591 35211.800781 328.345093 1906.410034 329.350555 2199.320068 335.312958 2157.340088 381.319153 46134.96875 399.29834 3264.830078 399.429688 47924.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016276002 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_228.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276002 SCANS=2642 55.61441 1186.97998 66.208771 1300.689941 67.933441 1397.099976 68.50946 1260.51001 74.006691 1750.380005 86.092163 1857.22998 86.097099 35150.621094 91.054863 14869.480469 92.016701 1670.52002 95.049583 6618.200195 114.365334 1838.73999 119.049408 39885.410156 120.011658 5828.52002 121.064728 3024.399902 121.459839 1444.209961 123.044258 55737.03125 132.092072 1939.140015 132.102051 33866.179688 136.07576 173926.765625 144.013596 8848.780273 144.997421 3453.860107 146.390274 1473.660034 147.044373 25842.089844 148.043198 1894.670044 159.076752 2880.889893 164.000549 4161.779785 165.054657 143365.796875 177.998779 2750.879883 182.081223 137236.703125 192.032455 10686.240234 194.047974 2037.26001 207.261688 1594.459961 212.076691 1698.030029 214.092056 3344.429932 222.712006 1504.650024 240.232162 5378.209961 241.055344 1650.910034 243.065552 1540.0 267.04895 1762.02002 268.263702 7386.240234 313.322327 3186.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016276005 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_228.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276005 SCANS=2643 54.527191 1342.849976 55.533821 1287.160034 56.45681 1371.099976 58.502201 1416.930054 62.322021 1380.670044 67.593658 1275.660034 69.7948 1558.449951 72.081139 1760.099976 81.589951 1527.400024 84.081413 9667.849609 86.097137 11005.400391 86.714951 1478.52002 91.054787 36829.078125 95.049759 17201.880859 103.054909 3289.300049 107.04966 2945.800049 109.065361 2355.310059 118.065422 2932.02002 119.049431 85824.773438 119.072098 2006.0 121.065163 5132.390137 123.044243 130365.6875 126.688263 1703.829956 136.07576 432222.125 147.044098 59842.179688 147.112991 2592.040039 158.026337 4594.22998 164.070465 1799.52002 165.054657 381329.25 172.075714 5561.430176 173.071793 1761.859985 173.14003 2265.600098 176.037781 1921.079956 182.081223 393878.5 185.661392 1890.280029 186.020355 2811.860107 188.036957 3422.149902 200.070999 3945.860107 204.032242 4154.77002 204.148499 1876.040039 217.097244 2208.209961 232.024857 2932.649902 247.043777 3379.209961 289.120117 4997.890137 299.10379 3520.469971 317.115601 20391.619141 346.176422 3794.469971 363.202026 6205.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276007 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_228.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276007 SCANS=2644 54.527191 1342.849976 55.533821 1287.160034 56.45681 1371.099976 58.502201 1416.930054 62.322021 1380.670044 67.593658 1275.660034 69.7948 1558.449951 72.081139 1760.099976 81.589951 1527.400024 84.081413 9667.849609 86.097137 11005.400391 86.714951 1478.52002 91.054787 36829.078125 95.049759 17201.880859 103.054909 3289.300049 107.04966 2945.800049 109.065361 2355.310059 118.065422 2932.02002 119.049431 85824.773438 119.072098 2006.0 121.065163 5132.390137 123.044243 130365.6875 126.688263 1703.829956 136.07576 432222.125 147.044098 59842.179688 147.112991 2592.040039 158.026337 4594.22998 164.070465 1799.52002 165.054657 381329.25 172.075714 5561.430176 173.071793 1761.859985 173.14003 2265.600098 176.037781 1921.079956 182.081223 393878.5 185.661392 1890.280029 186.020355 2811.860107 188.036957 3422.149902 200.070999 3945.860107 204.032242 4154.77002 204.148499 1876.040039 217.097244 2208.209961 232.024857 2932.649902 247.043777 3379.209961 289.120117 4997.890137 299.10379 3520.469971 317.115601 20391.619141 346.176422 3794.469971 363.202026 6205.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276009 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_228.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276009 SCANS=2645 50.66267 1306.540039 55.055191 19710.009766 57.070789 48644.910156 59.049839 3216.199951 59.68354 1405.51001 62.832851 1504.569946 67.055054 1982.380005 69.070686 1842.26001 70.062286 2938.080078 70.065941 42901.570312 71.069229 10653.219727 74.097137 3030.679932 83.086197 25668.349609 88.112457 2832.379883 92.554779 3731.560059 95.085983 3713.219971 97.101509 2370.320068 97.905838 1509.060059 98.097031 2100.899902 98.984596 21251.960938 101.096619 57860.429688 116.070938 113109.75 117.067589 2791.679932 117.074471 28259.929688 121.101089 2234.919922 124.999947 9073.459961 142.122681 3963.030029 143.010452 25274.580078 144.080811 34851.699219 161.106995 2866.429932 199.073013 140738.625 225.088318 2166.429932 243.098495 6325.529785 249.865509 1686.73999 279.145599 1940.339966 299.161591 35211.800781 328.345093 1906.410034 329.350555 2199.320068 335.312958 2157.340088 381.319153 46134.96875 399.29834 3264.830078 399.429688 47924.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016276011 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-11(20)16(22)19-9-5-8-14(19)15(21)18-13(17(23)24)10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,18,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=LYVMZMOPRQYJED-KBPBESRZSA-N PUBMED=AP_228.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276011 SCANS=2646 50.121929 1167.619995 50.938671 1219.410034 51.182018 1105.300049 53.67028 1109.849976 54.376678 1040.0 58.743271 1202.469971 58.816589 1271.709961 59.218071 1295.369995 86.262627 1278.579956 116.050232 4071.159912 118.065933 1382.329956 118.35009 1474.050049 120.595032 1353.319946 124.096764 1357.47998 128.953308 1781.939941 132.043945 1787.079956 134.06041 5001.689941 144.044434 45964.828125 149.047653 1473.900024 154.629364 1609.790039 162.055359 6093.220215 166.889511 1608.359985 188.034225 139186.21875 216.065262 53551.238281 216.085388 2079.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276013 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_228.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276013 SCANS=2647 55.61441 1186.97998 66.208771 1300.689941 67.933441 1397.099976 68.50946 1260.51001 74.006691 1750.380005 86.092163 1857.22998 86.097099 35150.621094 91.054863 14869.480469 92.016701 1670.52002 95.049583 6618.200195 114.365334 1838.73999 119.049408 39885.410156 120.011658 5828.52002 121.064728 3024.399902 121.459839 1444.209961 123.044258 55737.03125 132.092072 1939.140015 132.102051 33866.179688 136.07576 173926.765625 144.013596 8848.780273 144.997421 3453.860107 146.390274 1473.660034 147.044373 25842.089844 148.043198 1894.670044 159.076752 2880.889893 164.000549 4161.779785 165.054657 143365.796875 177.998779 2750.879883 182.081223 137236.703125 192.032455 10686.240234 194.047974 2037.26001 207.261688 1594.459961 212.076691 1698.030029 214.092056 3344.429932 222.712006 1504.650024 240.232162 5378.209961 241.055344 1650.910034 243.065552 1540.0 267.04895 1762.02002 268.263702 7386.240234 313.322327 3186.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016276015 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_228.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276015 SCANS=2648 55.018711 2506.969971 59.272758 1390.349976 87.03997 1596.369995 87.044693 18583.369141 90.977051 4150.470215 94.065804 2486.040039 94.409714 1540.030029 101.02346 1760.630005 106.065536 3946.040039 115.039207 14865.820312 115.075661 10105.790039 118.065666 2685.219971 120.044632 29978.240234 120.081169 1701.160034 121.064552 2434.550049 130.065231 60370.28125 130.586075 1348.640015 133.049469 2502.709961 138.091675 1926.119995 143.070312 77608.226562 144.044312 3438.26001 144.069855 2516.0 144.080765 30661.960938 144.091919 1744.959961 148.075623 132856.921875 154.064819 2860.27002 155.741577 1560.069946 158.059998 84767.578125 162.091217 94888.5625 172.0755 57331.488281 176.07074 3912.75 190.086166 117232.992188 190.781616 1537.869995 195.091553 1437.849976 200.051605 2757.27002 200.070526 70546.203125 218.081009 190054.921875 219.722626 1471.550049 234.961502 2070.350098 236.127914 8384.929688 236.164032 2648.879883 246.112625 5854.259766 281.205902 1702.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016276018 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_228.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276018 SCANS=2649 54.527191 1342.849976 55.533821 1287.160034 56.45681 1371.099976 58.502201 1416.930054 62.322021 1380.670044 67.593658 1275.660034 69.7948 1558.449951 72.081139 1760.099976 81.589951 1527.400024 84.081413 9667.849609 86.097137 11005.400391 86.714951 1478.52002 91.054787 36829.078125 95.049759 17201.880859 103.054909 3289.300049 107.04966 2945.800049 109.065361 2355.310059 118.065422 2932.02002 119.049431 85824.773438 119.072098 2006.0 121.065163 5132.390137 123.044243 130365.6875 126.688263 1703.829956 136.07576 432222.125 147.044098 59842.179688 147.112991 2592.040039 158.026337 4594.22998 164.070465 1799.52002 165.054657 381329.25 172.075714 5561.430176 173.071793 1761.859985 173.14003 2265.600098 176.037781 1921.079956 182.081223 393878.5 185.661392 1890.280029 186.020355 2811.860107 188.036957 3422.149902 200.070999 3945.860107 204.032242 4154.77002 204.148499 1876.040039 217.097244 2208.209961 232.024857 2932.649902 247.043777 3379.209961 289.120117 4997.890137 299.10379 3520.469971 317.115601 20391.619141 346.176422 3794.469971 363.202026 6205.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276020 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276020 SCANS=2650 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016276022 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_228.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276022 SCANS=2651 51.641129 1147.709961 59.68784 1094.170044 66.488899 1284.530029 70.065933 36326.519531 70.957527 1267.609985 74.024323 1724.410034 75.356133 1493.790039 76.763969 1085.209961 77.267723 1240.060059 84.081573 1303.199951 86.097099 1748.469971 90.05555 7646.810059 90.718971 1251.819946 91.230812 1223.689941 96.330994 1214.23999 109.947937 1342.920044 112.112869 1682.47998 116.070938 180550.390625 117.202744 1334.459961 118.086868 2186.459961 119.118042 1191.48999 122.026947 3151.090088 126.185738 1419.380005 129.138428 1503.410034 137.27269 1458.920044 138.706894 1365.97998 141.92775 1318.810059 148.370041 1334.630005 151.983551 3194.959961 160.468933 1414.930054 179.056961 1285.219971 273.001892 1396.530029 273.221313 1571.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016276024 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_228.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276024 SCANS=2652 50.7076 2064.949951 51.023941 4383.22998 57.976181 2167.199951 60.36739 2648.26001 68.826057 2178.0 74.097054 2579.149902 77.039543 8680.110352 79.054863 21911.410156 91.054672 24335.570312 93.070503 36554.558594 95.04982 18486.339844 102.046303 3018.73999 103.05468 256638.234375 105.045097 4718.97998 107.049492 73185.546875 118.065323 6046.459961 120.081047 5305824.0 121.064629 2901.600098 131.04921 157209.421875 139.538193 2861.320068 148.076004 3164.879883 149.059769 147300.140625 164.919647 3525.23999 166.086258 2966194.5 166.536362 2226.25 167.069839 2503.320068 212.527527 2258.669922 239.485077 2662.26001 293.813446 2369.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016276026 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_228.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276026 SCANS=2653 91.553284 1421.410034 92.548233 1792.0 96.437119 1518.300049 99.044693 1746.040039 101.39772 1357.26001 120.080963 5917.259766 150.750061 1482.060059 157.602295 1375.25 160.075546 5090.419922 160.663284 1337.369995 166.086395 1375.060059 188.068222 127535.398438 361.473145 1709.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016276028 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276028 SCANS=2654 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016276030 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276030 SCANS=2655 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016276032 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,31)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=HGYZFKYJVONTAL-JYLPGNDYSA-N PUBMED=AP_228.mzML:scan:2462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276032 SCANS=2656 53.196171 1445.540039 57.044312 1481.829956 72.04528 7611.97998 78.161621 1601.900024 92.547333 3654.120117 93.070427 3388.120117 93.514847 1625.199951 95.086082 2964.610107 105.070427 3672.5 107.086197 3888.550049 112.058891 1691.579956 119.086258 2666.050049 121.101357 3277.25 128.107224 16860.300781 131.085571 3924.870117 133.101105 3128.419922 135.116837 2751.439941 143.085419 2050.780029 145.10173 4235.259766 147.117142 8120.279785 149.132294 2863.379883 154.122803 2492.310059 157.101227 2331.389893 159.117279 7861.290039 161.132584 2576.409912 163.111877 2673.959961 169.100891 2031.349976 171.116608 2526.530029 175.111298 3954.139893 177.127228 2745.27002 183.117279 2295.550049 187.149673 2391.76001 197.134293 3048.72998 208.170624 5187.680176 211.148911 3912.590088 220.169357 3760.179932 225.164124 2246.709961 241.159897 1834.829956 271.031403 2304.600098 272.481628 2048.820068 293.225983 3957.290039 300.646149 1914.75 335.237366 8837.200195 353.248322 3857.709961 380.294281 9897.929688 398.304596 18539.740234 416.315796 46874.449219 434.326172 179919.25 END IONS BEGIN IONS TITLE=CCMSLIB00016276035 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276035 SCANS=2657 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016276037 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276037 SCANS=2658 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016276039 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H20N2O5/c1-3-7-14(21)18-13(10-12-8-5-4-6-9-12)16(22)19-15(11(2)20)17(23)24/h4-6,8-9,11,13,15,20H,10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11-,13+,15+/m1/s1 INCHIAUX=RTIUMOMVWDXMMN-ZLDLUXBVSA-N PUBMED=AP_228.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276039 SCANS=2659 50.121929 1167.619995 50.938671 1219.410034 51.182018 1105.300049 53.67028 1109.849976 54.376678 1040.0 58.743271 1202.469971 58.816589 1271.709961 59.218071 1295.369995 86.262627 1278.579956 116.050232 4071.159912 118.065933 1382.329956 118.35009 1474.050049 120.595032 1353.319946 124.096764 1357.47998 128.953308 1781.939941 132.043945 1787.079956 134.06041 5001.689941 144.044434 45964.828125 149.047653 1473.900024 154.629364 1609.790039 162.055359 6093.220215 166.889511 1608.359985 188.034225 139186.21875 216.065262 53551.238281 216.085388 2079.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276041 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=NNOQPSRRXPOFDD-JYLPGNDYSA-N PUBMED=AP_228.mzML:scan:2462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276041 SCANS=2660 53.196171 1445.540039 57.044312 1481.829956 72.04528 7611.97998 78.161621 1601.900024 92.547333 3654.120117 93.070427 3388.120117 93.514847 1625.199951 95.086082 2964.610107 105.070427 3672.5 107.086197 3888.550049 112.058891 1691.579956 119.086258 2666.050049 121.101357 3277.25 128.107224 16860.300781 131.085571 3924.870117 133.101105 3128.419922 135.116837 2751.439941 143.085419 2050.780029 145.10173 4235.259766 147.117142 8120.279785 149.132294 2863.379883 154.122803 2492.310059 157.101227 2331.389893 159.117279 7861.290039 161.132584 2576.409912 163.111877 2673.959961 169.100891 2031.349976 171.116608 2526.530029 175.111298 3954.139893 177.127228 2745.27002 183.117279 2295.550049 187.149673 2391.76001 197.134293 3048.72998 208.170624 5187.680176 211.148911 3912.590088 220.169357 3760.179932 225.164124 2246.709961 241.159897 1834.829956 271.031403 2304.600098 272.481628 2048.820068 293.225983 3957.290039 300.646149 1914.75 335.237366 8837.200195 353.248322 3857.709961 380.294281 9897.929688 398.304596 18539.740234 416.315796 46874.449219 434.326172 179919.25 END IONS BEGIN IONS TITLE=CCMSLIB00016276043 PEPMASS=325.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_228.mzML:scan:944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276043 SCANS=2661 55.43121 1512.76001 57.180462 1361.97998 85.184563 1387.339966 92.546944 2252.879883 111.759888 1398.77002 127.288383 1417.949951 127.781616 1453.050049 127.792183 1287.119995 129.069885 2832.050049 130.065216 12140.849609 130.208298 1406.099976 143.07254 2535.76001 144.080811 19870.039062 154.06514 6462.930176 156.0457 1695.23999 158.060059 60521.101562 158.096634 2478.840088 160.040115 2190.52002 162.053864 1992.77002 170.060486 6729.470215 172.075592 61250.589844 172.090515 3080.610107 173.107605 3516.97998 174.055054 24027.609375 186.091599 7790.549805 186.769531 1407.540039 198.055618 1585.630005 200.070557 81421.523438 200.107635 5445.720215 216.065002 2941.459961 217.452026 1392.76001 218.080566 5210.359863 228.102203 2901.060059 234.074417 1730.430054 234.55278 1523.170044 244.060745 4578.339844 246.111954 4303.350098 247.825409 1680.369995 262.07132 12227.870117 272.091339 6240.080078 290.101654 3620.090088 308.11203 15537.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016276045 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_228.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276045 SCANS=2662 55.018711 2506.969971 59.272758 1390.349976 87.03997 1596.369995 87.044693 18583.369141 90.977051 4150.470215 94.065804 2486.040039 94.409714 1540.030029 101.02346 1760.630005 106.065536 3946.040039 115.039207 14865.820312 115.075661 10105.790039 118.065666 2685.219971 120.044632 29978.240234 120.081169 1701.160034 121.064552 2434.550049 130.065231 60370.28125 130.586075 1348.640015 133.049469 2502.709961 138.091675 1926.119995 143.070312 77608.226562 144.044312 3438.26001 144.069855 2516.0 144.080765 30661.960938 144.091919 1744.959961 148.075623 132856.921875 154.064819 2860.27002 155.741577 1560.069946 158.059998 84767.578125 162.091217 94888.5625 172.0755 57331.488281 176.07074 3912.75 190.086166 117232.992188 190.781616 1537.869995 195.091553 1437.849976 200.051605 2757.27002 200.070526 70546.203125 218.081009 190054.921875 219.722626 1471.550049 234.961502 2070.350098 236.127914 8384.929688 236.164032 2648.879883 246.112625 5854.259766 281.205902 1702.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016276047 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-9(4-3-5-17-14(15)16)12(21)19-10(7-24)13(22)23/h8-10,24H,3-7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=KOYFHEKZEUJBFU-UWVGGRQHSA-N PUBMED=AP_228.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276047 SCANS=2663 53.566341 1135.099976 64.228813 1311.01001 65.879898 1253.290039 66.68811 1442.619995 69.034302 10070.599609 70.701042 1192.170044 79.840843 1510.069946 80.368279 1402.630005 88.195007 1452.790039 98.06057 3677.120117 117.057701 1778.310059 124.45591 1494.290039 130.06514 9806.610352 132.081039 3873.139893 134.862961 1399.27002 143.072693 2135.139893 144.081253 6861.359863 155.070938 6201.97998 158.085464 1472.939941 158.097198 4361.180176 160.075714 88894.023438 167.072998 1709.099976 168.080338 10129.730469 177.102539 5534.339844 186.091431 83301.15625 224.104202 2210.889893 232.076782 3036.22998 242.11261 2387.22998 270.144562 3316.23999 303.668976 1567.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016276049 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276049 SCANS=2664 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016276051 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_228.mzML:scan:3513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276051 SCANS=2665 50.553089 1620.0 55.055248 2585.98999 65.471313 2189.0 69.070618 4020.72998 72.045242 8699.919922 74.097298 17354.769531 81.070351 2113.280029 83.086067 2342.469971 86.09713 1917.390015 86.591949 1867.969971 88.112671 3797.860107 91.886726 2031.319946 95.086182 4638.25 100.076134 30676.529297 104.942093 2035.459961 128.107941 3158.26001 142.122879 7563.859863 144.339417 2285.909912 156.138382 5880.799805 161.242386 2041.449951 170.154526 5861.339844 184.16983 4967.040039 196.821075 2233.840088 198.18457 2585.850098 198.972839 2264.320068 215.173325 2538.909912 286.410278 2371.870117 308.293671 2547.969971 314.736389 2656.01001 336.325775 140391.890625 350.342346 9557.05957 679.593689 3429.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016276054 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276054 SCANS=2666 55.05505 3779.159912 64.031113 1110.0 65.218742 1323.329956 66.912132 1108.699951 70.718613 1423.47998 74.006447 2654.679932 74.024391 4022.669922 76.320557 1806.939941 83.049713 2605.159912 92.01667 1918.02002 92.554047 1749.900024 102.211281 1277.140015 120.011589 8598.889648 120.995819 9000.030273 122.020653 1299.800049 122.02739 11796.019531 124.076057 2762.810059 128.071045 8071.779785 131.048401 1299.550049 151.983414 11103.669922 153.998932 4673.100098 156.047455 9074.160156 156.065323 3183.98999 170.080643 4102.299805 176.412445 1365.77002 177.998291 3215.75 195.025375 1719.390015 202.053116 73973.023438 204.069107 13765.530273 241.030594 11683.959961 277.067078 1770.550049 323.073669 3074.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016276056 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276056 SCANS=2667 55.05513 7254.120117 63.501438 1223.170044 64.162033 1262.640015 67.414772 1443.410034 70.279778 1472.859985 82.552597 1218.22998 83.04982 33607.578125 84.081261 1818.640015 86.096901 2477.070068 102.596809 1774.780029 107.962601 1239.75 111.0653 1143.069946 112.087273 1927.75 120.995583 13601.5 122.027237 7489.950195 134.215622 1410.939941 139.556564 1603.72998 141.130615 1298.910034 144.080856 2695.179932 152.070679 3652.800049 156.048111 2653.620117 170.08107 2299.810059 177.998947 1989.329956 202.053162 83899.296875 204.069168 7376.240234 211.508743 1499.97998 220.620956 1428.790039 238.097412 5686.660156 277.067627 1837.469971 323.073975 2858.820068 323.244171 9769.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016276058 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_228.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276058 SCANS=2668 55.61441 1186.97998 66.208771 1300.689941 67.933441 1397.099976 68.50946 1260.51001 74.006691 1750.380005 86.092163 1857.22998 86.097099 35150.621094 91.054863 14869.480469 92.016701 1670.52002 95.049583 6618.200195 114.365334 1838.73999 119.049408 39885.410156 120.011658 5828.52002 121.064728 3024.399902 121.459839 1444.209961 123.044258 55737.03125 132.092072 1939.140015 132.102051 33866.179688 136.07576 173926.765625 144.013596 8848.780273 144.997421 3453.860107 146.390274 1473.660034 147.044373 25842.089844 148.043198 1894.670044 159.076752 2880.889893 164.000549 4161.779785 165.054657 143365.796875 177.998779 2750.879883 182.081223 137236.703125 192.032455 10686.240234 194.047974 2037.26001 207.261688 1594.459961 212.076691 1698.030029 214.092056 3344.429932 222.712006 1504.650024 240.232162 5378.209961 241.055344 1650.910034 243.065552 1540.0 267.04895 1762.02002 268.263702 7386.240234 313.322327 3186.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016276060 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h4-10,12,14H,3,11H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=RCACYUAJNWDHGJ-USZOJTKQSA-N PUBMED=AP_228.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276060 SCANS=2669 52.537552 1248.319946 84.081444 9837.320312 86.092209 1749.76001 86.097122 16936.480469 89.060463 1970.76001 91.054848 2038.97998 93.070419 4099.680176 98.096962 13862.610352 103.054848 2787.669922 103.123413 11948.620117 112.112503 2267.219971 120.184509 1443.920044 121.065079 193955.015625 121.927238 1417.699951 136.076065 7014.330078 138.080582 3298.320068 138.091339 62071.589844 145.065475 2257.26001 160.075821 7966.930176 161.393768 1399.699951 162.091675 3102.850098 165.055099 4813.040039 172.07518 11292.25 174.091736 2261.100098 182.080917 5486.390137 188.070786 2140.340088 189.102432 5345.040039 200.070099 8848.139648 217.096893 4840.0 285.160461 2382.449951 302.185547 18080.039062 319.213287 19334.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016276062 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276062 SCANS=2670 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016276064 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_228.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276064 SCANS=2671 54.527191 1342.849976 55.533821 1287.160034 56.45681 1371.099976 58.502201 1416.930054 62.322021 1380.670044 67.593658 1275.660034 69.7948 1558.449951 72.081139 1760.099976 81.589951 1527.400024 84.081413 9667.849609 86.097137 11005.400391 86.714951 1478.52002 91.054787 36829.078125 95.049759 17201.880859 103.054909 3289.300049 107.04966 2945.800049 109.065361 2355.310059 118.065422 2932.02002 119.049431 85824.773438 119.072098 2006.0 121.065163 5132.390137 123.044243 130365.6875 126.688263 1703.829956 136.07576 432222.125 147.044098 59842.179688 147.112991 2592.040039 158.026337 4594.22998 164.070465 1799.52002 165.054657 381329.25 172.075714 5561.430176 173.071793 1761.859985 173.14003 2265.600098 176.037781 1921.079956 182.081223 393878.5 185.661392 1890.280029 186.020355 2811.860107 188.036957 3422.149902 200.070999 3945.860107 204.032242 4154.77002 204.148499 1876.040039 217.097244 2208.209961 232.024857 2932.649902 247.043777 3379.209961 289.120117 4997.890137 299.10379 3520.469971 317.115601 20391.619141 346.176422 3794.469971 363.202026 6205.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276066 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_228.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276066 SCANS=2672 53.101559 1388.280029 57.51968 1157.099976 64.648727 1461.079956 69.070686 4459.410156 84.044907 3797.25 86.097054 233416.1875 108.535133 1347.530029 109.226532 1320.689941 110.231049 1315.72998 112.039719 2400.969971 131.116394 1383.349976 132.102005 278766.21875 138.301086 1511.569946 140.034302 10467.709961 158.044739 23678.830078 283.647797 1385.800049 295.692413 1435.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016276068 PEPMASS=325.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_228.mzML:scan:944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276068 SCANS=2673 55.43121 1512.76001 57.180462 1361.97998 85.184563 1387.339966 92.546944 2252.879883 111.759888 1398.77002 127.288383 1417.949951 127.781616 1453.050049 127.792183 1287.119995 129.069885 2832.050049 130.065216 12140.849609 130.208298 1406.099976 143.07254 2535.76001 144.080811 19870.039062 154.06514 6462.930176 156.0457 1695.23999 158.060059 60521.101562 158.096634 2478.840088 160.040115 2190.52002 162.053864 1992.77002 170.060486 6729.470215 172.075592 61250.589844 172.090515 3080.610107 173.107605 3516.97998 174.055054 24027.609375 186.091599 7790.549805 186.769531 1407.540039 198.055618 1585.630005 200.070557 81421.523438 200.107635 5445.720215 216.065002 2941.459961 217.452026 1392.76001 218.080566 5210.359863 228.102203 2901.060059 234.074417 1730.430054 234.55278 1523.170044 244.060745 4578.339844 246.111954 4303.350098 247.825409 1680.369995 262.07132 12227.870117 272.091339 6240.080078 290.101654 3620.090088 308.11203 15537.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016276070 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_228.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276070 SCANS=2674 58.721951 1544.900024 71.086311 36918.289062 73.028999 2720.969971 74.006271 5589.290039 74.024452 8311.370117 76.02198 1473.459961 78.135612 1379.699951 84.08065 1941.630005 88.040039 1912.219971 91.7006 1485.630005 91.740463 1750.98999 95.060387 2274.300049 99.080963 13470.580078 103.735283 1570.119995 120.011627 22763.169922 120.988228 2532.98999 120.995697 33679.550781 122.027206 41740.339844 124.112457 9888.599609 136.972198 2242.73999 151.983444 51975.640625 153.999039 16980.830078 156.137894 3829.679932 168.102554 9064.780273 171.063858 1815.319946 172.07901 9588.450195 177.999008 10266.879883 184.094849 1858.430054 186.112381 5461.660156 195.025375 10966.450195 209.082764 10152.679688 209.815048 1834.839966 210.073685 1936.209961 211.086548 1620.079956 212.089478 2250.850098 218.084457 292705.59375 220.100113 28975.490234 223.07933 1933.550049 223.098145 28115.050781 224.105865 45898.929688 225.089722 3806.72998 226.09227 10362.820312 226.171921 1621.859985 231.400635 1718.619995 234.102982 2300.389893 236.091766 4740.049805 237.099899 5725.509766 238.105331 14568.389648 240.084656 2473.51001 241.03093 93697.109375 248.089737 3297.610107 253.117188 2828.02002 254.100708 3018.969971 265.11673 5097.160156 266.099487 6634.700195 282.1185 3518.110107 283.126129 5055.330078 293.106781 5666.890137 293.13855 2284.370117 295.123047 2077.76001 303.095642 3375.649902 311.085236 7791.890137 311.121185 10165.269531 311.15155 4894.830078 321.10675 17735.720703 339.116699 407177.8125 339.179138 104391.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016276073 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_228.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276073 SCANS=2675 53.101559 1388.280029 57.51968 1157.099976 64.648727 1461.079956 69.070686 4459.410156 84.044907 3797.25 86.097054 233416.1875 108.535133 1347.530029 109.226532 1320.689941 110.231049 1315.72998 112.039719 2400.969971 131.116394 1383.349976 132.102005 278766.21875 138.301086 1511.569946 140.034302 10467.709961 158.044739 23678.830078 283.647797 1385.800049 295.692413 1435.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016276075 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_228.mzML:scan:3513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276075 SCANS=2676 50.553089 1620.0 55.055248 2585.98999 65.471313 2189.0 69.070618 4020.72998 72.045242 8699.919922 74.097298 17354.769531 81.070351 2113.280029 83.086067 2342.469971 86.09713 1917.390015 86.591949 1867.969971 88.112671 3797.860107 91.886726 2031.319946 95.086182 4638.25 100.076134 30676.529297 104.942093 2035.459961 128.107941 3158.26001 142.122879 7563.859863 144.339417 2285.909912 156.138382 5880.799805 161.242386 2041.449951 170.154526 5861.339844 184.16983 4967.040039 196.821075 2233.840088 198.18457 2585.850098 198.972839 2264.320068 215.173325 2538.909912 286.410278 2371.870117 308.293671 2547.969971 314.736389 2656.01001 336.325775 140391.890625 350.342346 9557.05957 679.593689 3429.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016276077 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_228.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276077 SCANS=2677 54.527191 1342.849976 55.533821 1287.160034 56.45681 1371.099976 58.502201 1416.930054 62.322021 1380.670044 67.593658 1275.660034 69.7948 1558.449951 72.081139 1760.099976 81.589951 1527.400024 84.081413 9667.849609 86.097137 11005.400391 86.714951 1478.52002 91.054787 36829.078125 95.049759 17201.880859 103.054909 3289.300049 107.04966 2945.800049 109.065361 2355.310059 118.065422 2932.02002 119.049431 85824.773438 119.072098 2006.0 121.065163 5132.390137 123.044243 130365.6875 126.688263 1703.829956 136.07576 432222.125 147.044098 59842.179688 147.112991 2592.040039 158.026337 4594.22998 164.070465 1799.52002 165.054657 381329.25 172.075714 5561.430176 173.071793 1761.859985 173.14003 2265.600098 176.037781 1921.079956 182.081223 393878.5 185.661392 1890.280029 186.020355 2811.860107 188.036957 3422.149902 200.070999 3945.860107 204.032242 4154.77002 204.148499 1876.040039 217.097244 2208.209961 232.024857 2932.649902 247.043777 3379.209961 289.120117 4997.890137 299.10379 3520.469971 317.115601 20391.619141 346.176422 3794.469971 363.202026 6205.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276079 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)19-14(10-13-8-6-5-7-9-13)16(21)18-12(3)17(22)23/h4-9,12,14H,10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=BWCIXNQCDRFZPB-LMXVOCTKSA-N PUBMED=AP_228.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276079 SCANS=2678 52.537552 1248.319946 84.081444 9837.320312 86.092209 1749.76001 86.097122 16936.480469 89.060463 1970.76001 91.054848 2038.97998 93.070419 4099.680176 98.096962 13862.610352 103.054848 2787.669922 103.123413 11948.620117 112.112503 2267.219971 120.184509 1443.920044 121.065079 193955.015625 121.927238 1417.699951 136.076065 7014.330078 138.080582 3298.320068 138.091339 62071.589844 145.065475 2257.26001 160.075821 7966.930176 161.393768 1399.699951 162.091675 3102.850098 165.055099 4813.040039 172.07518 11292.25 174.091736 2261.100098 182.080917 5486.390137 188.070786 2140.340088 189.102432 5345.040039 200.070099 8848.139648 217.096893 4840.0 285.160461 2382.449951 302.185547 18080.039062 319.213287 19334.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016276080 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_228.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276080 SCANS=2679 55.018711 2506.969971 59.272758 1390.349976 87.03997 1596.369995 87.044693 18583.369141 90.977051 4150.470215 94.065804 2486.040039 94.409714 1540.030029 101.02346 1760.630005 106.065536 3946.040039 115.039207 14865.820312 115.075661 10105.790039 118.065666 2685.219971 120.044632 29978.240234 120.081169 1701.160034 121.064552 2434.550049 130.065231 60370.28125 130.586075 1348.640015 133.049469 2502.709961 138.091675 1926.119995 143.070312 77608.226562 144.044312 3438.26001 144.069855 2516.0 144.080765 30661.960938 144.091919 1744.959961 148.075623 132856.921875 154.064819 2860.27002 155.741577 1560.069946 158.059998 84767.578125 162.091217 94888.5625 172.0755 57331.488281 176.07074 3912.75 190.086166 117232.992188 190.781616 1537.869995 195.091553 1437.849976 200.051605 2757.27002 200.070526 70546.203125 218.081009 190054.921875 219.722626 1471.550049 234.961502 2070.350098 236.127914 8384.929688 236.164032 2648.879883 246.112625 5854.259766 281.205902 1702.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016276082 PEPMASS=475.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-proline_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h8-9,11-12,14-15,23-24,26H,4-7,10,13,16-22H2,1-3H3,(H,29,32)(H,33,34)/b9-8-,12-11-,15-14-/t24-,26-/m0/s1 INCHIAUX=XGJXSEKIZUGTHX-IUUQQDPLSA-N PUBMED=AP_228.mzML:scan:2468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276082 SCANS=2680 56.61319 1564.98999 63.658119 1580.060059 66.234367 1628.900024 72.045151 22973.640625 79.054817 2261.199951 81.070587 4802.149902 86.796951 1927.0 91.054993 3927.73999 93.070412 8530.339844 95.085709 8753.429688 100.076241 4097.029785 105.070419 11565.669922 107.086151 9548.360352 109.101418 3281.199951 114.091682 1973.300049 117.069763 2767.439941 119.085716 9276.419922 121.06427 2131.719971 121.101227 10440.419922 122.030724 1938.380005 123.081001 2290.050049 125.09613 2952.23999 128.10704 55345.910156 128.116074 3923.330078 130.988159 1920.880005 131.085464 8033.069824 133.10144 11703.0 135.116699 12428.05957 141.09549 1639.869995 142.122864 7054.859863 143.085815 4310.25 145.10141 14596.120117 147.116776 15405.950195 149.095551 2156.909912 149.132263 5271.390137 151.111679 2492.52002 154.122726 4444.709961 155.085403 4400.569824 156.138397 3516.459961 157.100739 13180.669922 159.116669 21208.240234 160.43338 1849.660034 161.132706 11909.730469 163.111633 7088.740234 168.137802 4700.120117 169.1008 2868.969971 170.108353 2037.939941 170.153244 3614.169922 171.116653 7411.700195 173.132446 6308.799805 175.111938 14591.0 175.148483 2012.73999 177.127716 11275.490234 181.100174 2176.669922 182.153671 4467.109863 183.117142 5949.310059 185.132477 5040.970215 187.148361 3628.47998 189.127411 7393.52002 191.143265 3085.879883 197.132355 8505.80957 199.148315 4948.910156 201.127411 4375.410156 201.163971 4134.470215 203.143555 2274.97998 208.16951 9919.330078 209.13237 5041.879883 211.148056 10877.360352 213.127396 2504.629883 213.163284 4578.779785 215.142517 3025.120117 217.15918 3043.110107 220.169495 8683.719727 222.184937 7000.839844 223.147247 3394.429932 224.200302 3214.820068 225.163116 5603.689941 227.143738 2494.830078 227.177231 2737.209961 229.159607 2557.419922 234.185654 3912.600098 236.201248 3472.689941 237.163177 4162.899902 239.142578 2923.929932 239.179779 3933.409912 241.158081 2857.889893 243.173401 2089.919922 247.149094 2140.639893 253.196472 2422.699951 260.201141 2219.52002 266.819794 2080.169922 275.179047 1932.170044 293.225922 10072.480469 302.248901 2118.790039 307.241364 4863.640137 311.235931 2282.709961 317.226776 7361.0 325.25296 3754.120117 335.236877 26179.910156 353.247681 10913.389648 368.294708 3765.560059 370.310638 4873.75 380.293762 27176.140625 398.25351 3380.370117 398.305756 50503.308594 416.315765 153527.53125 434.326263 384553.4375 475.354492 3973.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016276084 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276084 SCANS=2681 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016276086 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_228.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276086 SCANS=2682 53.101559 1388.280029 57.51968 1157.099976 64.648727 1461.079956 69.070686 4459.410156 84.044907 3797.25 86.097054 233416.1875 108.535133 1347.530029 109.226532 1320.689941 110.231049 1315.72998 112.039719 2400.969971 131.116394 1383.349976 132.102005 278766.21875 138.301086 1511.569946 140.034302 10467.709961 158.044739 23678.830078 283.647797 1385.800049 295.692413 1435.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016276088 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)19-14(16)17-5-3-4-9(15)12(21)18-10(7-24)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H,18,21)(H,22,23)(H3,16,17,19,20)/t9-,10-/m0/s1 INCHIAUX=NFKAZMAYJVBEDS-UWVGGRQHSA-N PUBMED=AP_228.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276088 SCANS=2683 53.566341 1135.099976 64.228813 1311.01001 65.879898 1253.290039 66.68811 1442.619995 69.034302 10070.599609 70.701042 1192.170044 79.840843 1510.069946 80.368279 1402.630005 88.195007 1452.790039 98.06057 3677.120117 117.057701 1778.310059 124.45591 1494.290039 130.06514 9806.610352 132.081039 3873.139893 134.862961 1399.27002 143.072693 2135.139893 144.081253 6861.359863 155.070938 6201.97998 158.085464 1472.939941 158.097198 4361.180176 160.075714 88894.023438 167.072998 1709.099976 168.080338 10129.730469 177.102539 5534.339844 186.091431 83301.15625 224.104202 2210.889893 232.076782 3036.22998 242.11261 2387.22998 270.144562 3316.23999 303.668976 1567.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016276090 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_228.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276090 SCANS=2684 50.7076 2064.949951 51.023941 4383.22998 57.976181 2167.199951 60.36739 2648.26001 68.826057 2178.0 74.097054 2579.149902 77.039543 8680.110352 79.054863 21911.410156 91.054672 24335.570312 93.070503 36554.558594 95.04982 18486.339844 102.046303 3018.73999 103.05468 256638.234375 105.045097 4718.97998 107.049492 73185.546875 118.065323 6046.459961 120.081047 5305824.0 121.064629 2901.600098 131.04921 157209.421875 139.538193 2861.320068 148.076004 3164.879883 149.059769 147300.140625 164.919647 3525.23999 166.086258 2966194.5 166.536362 2226.25 167.069839 2503.320068 212.527527 2258.669922 239.485077 2662.26001 293.813446 2369.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016276092 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_228.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276092 SCANS=2685 91.553284 1421.410034 92.548233 1792.0 96.437119 1518.300049 99.044693 1746.040039 101.39772 1357.26001 120.080963 5917.259766 150.750061 1482.060059 157.602295 1375.25 160.075546 5090.419922 160.663284 1337.369995 166.086395 1375.060059 188.068222 127535.398438 361.473145 1709.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016276094 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_228.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276094 SCANS=2686 51.641129 1147.709961 59.68784 1094.170044 66.488899 1284.530029 70.065933 36326.519531 70.957527 1267.609985 74.024323 1724.410034 75.356133 1493.790039 76.763969 1085.209961 77.267723 1240.060059 84.081573 1303.199951 86.097099 1748.469971 90.05555 7646.810059 90.718971 1251.819946 91.230812 1223.689941 96.330994 1214.23999 109.947937 1342.920044 112.112869 1682.47998 116.070938 180550.390625 117.202744 1334.459961 118.086868 2186.459961 119.118042 1191.48999 122.026947 3151.090088 126.185738 1419.380005 129.138428 1503.410034 137.27269 1458.920044 138.706894 1365.97998 141.92775 1318.810059 148.370041 1334.630005 151.983551 3194.959961 160.468933 1414.930054 179.056961 1285.219971 273.001892 1396.530029 273.221313 1571.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016276097 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_228.mzML:scan:3513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276097 SCANS=2687 50.553089 1620.0 55.055248 2585.98999 65.471313 2189.0 69.070618 4020.72998 72.045242 8699.919922 74.097298 17354.769531 81.070351 2113.280029 83.086067 2342.469971 86.09713 1917.390015 86.591949 1867.969971 88.112671 3797.860107 91.886726 2031.319946 95.086182 4638.25 100.076134 30676.529297 104.942093 2035.459961 128.107941 3158.26001 142.122879 7563.859863 144.339417 2285.909912 156.138382 5880.799805 161.242386 2041.449951 170.154526 5861.339844 184.16983 4967.040039 196.821075 2233.840088 198.18457 2585.850098 198.972839 2264.320068 215.173325 2538.909912 286.410278 2371.870117 308.293671 2547.969971 314.736389 2656.01001 336.325775 140391.890625 350.342346 9557.05957 679.593689 3429.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016276099 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_228.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276099 SCANS=2688 55.61441 1186.97998 66.208771 1300.689941 67.933441 1397.099976 68.50946 1260.51001 74.006691 1750.380005 86.092163 1857.22998 86.097099 35150.621094 91.054863 14869.480469 92.016701 1670.52002 95.049583 6618.200195 114.365334 1838.73999 119.049408 39885.410156 120.011658 5828.52002 121.064728 3024.399902 121.459839 1444.209961 123.044258 55737.03125 132.092072 1939.140015 132.102051 33866.179688 136.07576 173926.765625 144.013596 8848.780273 144.997421 3453.860107 146.390274 1473.660034 147.044373 25842.089844 148.043198 1894.670044 159.076752 2880.889893 164.000549 4161.779785 165.054657 143365.796875 177.998779 2750.879883 182.081223 137236.703125 192.032455 10686.240234 194.047974 2037.26001 207.261688 1594.459961 212.076691 1698.030029 214.092056 3344.429932 222.712006 1504.650024 240.232162 5378.209961 241.055344 1650.910034 243.065552 1540.0 267.04895 1762.02002 268.263702 7386.240234 313.322327 3186.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016276101 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276101 SCANS=2689 51.775768 1210.109985 55.234451 1253.300049 56.050381 53255.929688 60.105881 1336.099976 61.01152 31899.160156 69.20858 1468.130005 74.024483 3548.399902 74.060822 7859.069824 84.045059 2838.23999 84.081337 1925.02002 85.029099 3732.300049 86.097099 3613.209961 87.026917 13830.669922 96.044228 1617.630005 102.055367 48627.460938 104.053261 261578.78125 105.037132 2642.25 121.064796 1486.959961 124.086349 1875.0 133.031815 307328.4375 133.137207 1730.569946 138.102539 1955.579956 140.03392 4464.560059 150.058319 553930.75 152.101364 56067.988281 158.0448 6323.290039 168.058853 7750.549805 186.068726 8016.879883 217.318466 1771.089966 307.088318 2278.310059 307.16626 1587.050049 313.033264 1586.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016276103 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_228.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276103 SCANS=2690 58.721951 1544.900024 71.086311 36918.289062 73.028999 2720.969971 74.006271 5589.290039 74.024452 8311.370117 76.02198 1473.459961 78.135612 1379.699951 84.08065 1941.630005 88.040039 1912.219971 91.7006 1485.630005 91.740463 1750.98999 95.060387 2274.300049 99.080963 13470.580078 103.735283 1570.119995 120.011627 22763.169922 120.988228 2532.98999 120.995697 33679.550781 122.027206 41740.339844 124.112457 9888.599609 136.972198 2242.73999 151.983444 51975.640625 153.999039 16980.830078 156.137894 3829.679932 168.102554 9064.780273 171.063858 1815.319946 172.07901 9588.450195 177.999008 10266.879883 184.094849 1858.430054 186.112381 5461.660156 195.025375 10966.450195 209.082764 10152.679688 209.815048 1834.839966 210.073685 1936.209961 211.086548 1620.079956 212.089478 2250.850098 218.084457 292705.59375 220.100113 28975.490234 223.07933 1933.550049 223.098145 28115.050781 224.105865 45898.929688 225.089722 3806.72998 226.09227 10362.820312 226.171921 1621.859985 231.400635 1718.619995 234.102982 2300.389893 236.091766 4740.049805 237.099899 5725.509766 238.105331 14568.389648 240.084656 2473.51001 241.03093 93697.109375 248.089737 3297.610107 253.117188 2828.02002 254.100708 3018.969971 265.11673 5097.160156 266.099487 6634.700195 282.1185 3518.110107 283.126129 5055.330078 293.106781 5666.890137 293.13855 2284.370117 295.123047 2077.76001 303.095642 3375.649902 311.085236 7791.890137 311.121185 10165.269531 311.15155 4894.830078 321.10675 17735.720703 339.116699 407177.8125 339.179138 104391.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016276105 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276105 SCANS=2691 51.775768 1210.109985 55.234451 1253.300049 56.050381 53255.929688 60.105881 1336.099976 61.01152 31899.160156 69.20858 1468.130005 74.024483 3548.399902 74.060822 7859.069824 84.045059 2838.23999 84.081337 1925.02002 85.029099 3732.300049 86.097099 3613.209961 87.026917 13830.669922 96.044228 1617.630005 102.055367 48627.460938 104.053261 261578.78125 105.037132 2642.25 121.064796 1486.959961 124.086349 1875.0 133.031815 307328.4375 133.137207 1730.569946 138.102539 1955.579956 140.03392 4464.560059 150.058319 553930.75 152.101364 56067.988281 158.0448 6323.290039 168.058853 7750.549805 186.068726 8016.879883 217.318466 1771.089966 307.088318 2278.310059 307.16626 1587.050049 313.033264 1586.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016276107 PEPMASS=325.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_228.mzML:scan:944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276107 SCANS=2692 55.43121 1512.76001 57.180462 1361.97998 85.184563 1387.339966 92.546944 2252.879883 111.759888 1398.77002 127.288383 1417.949951 127.781616 1453.050049 127.792183 1287.119995 129.069885 2832.050049 130.065216 12140.849609 130.208298 1406.099976 143.07254 2535.76001 144.080811 19870.039062 154.06514 6462.930176 156.0457 1695.23999 158.060059 60521.101562 158.096634 2478.840088 160.040115 2190.52002 162.053864 1992.77002 170.060486 6729.470215 172.075592 61250.589844 172.090515 3080.610107 173.107605 3516.97998 174.055054 24027.609375 186.091599 7790.549805 186.769531 1407.540039 198.055618 1585.630005 200.070557 81421.523438 200.107635 5445.720215 216.065002 2941.459961 217.452026 1392.76001 218.080566 5210.359863 228.102203 2901.060059 234.074417 1730.430054 234.55278 1523.170044 244.060745 4578.339844 246.111954 4303.350098 247.825409 1680.369995 262.07132 12227.870117 272.091339 6240.080078 290.101654 3620.090088 308.11203 15537.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016276109 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276109 SCANS=2693 51.775768 1210.109985 55.234451 1253.300049 56.050381 53255.929688 60.105881 1336.099976 61.01152 31899.160156 69.20858 1468.130005 74.024483 3548.399902 74.060822 7859.069824 84.045059 2838.23999 84.081337 1925.02002 85.029099 3732.300049 86.097099 3613.209961 87.026917 13830.669922 96.044228 1617.630005 102.055367 48627.460938 104.053261 261578.78125 105.037132 2642.25 121.064796 1486.959961 124.086349 1875.0 133.031815 307328.4375 133.137207 1730.569946 138.102539 1955.579956 140.03392 4464.560059 150.058319 553930.75 152.101364 56067.988281 158.0448 6323.290039 168.058853 7750.549805 186.068726 8016.879883 217.318466 1771.089966 307.088318 2278.310059 307.16626 1587.050049 313.033264 1586.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016276111 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_228.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276111 SCANS=2694 53.101559 1388.280029 57.51968 1157.099976 64.648727 1461.079956 69.070686 4459.410156 84.044907 3797.25 86.097054 233416.1875 108.535133 1347.530029 109.226532 1320.689941 110.231049 1315.72998 112.039719 2400.969971 131.116394 1383.349976 132.102005 278766.21875 138.301086 1511.569946 140.034302 10467.709961 158.044739 23678.830078 283.647797 1385.800049 295.692413 1435.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016276113 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_228.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276113 SCANS=2695 55.61441 1186.97998 66.208771 1300.689941 67.933441 1397.099976 68.50946 1260.51001 74.006691 1750.380005 86.092163 1857.22998 86.097099 35150.621094 91.054863 14869.480469 92.016701 1670.52002 95.049583 6618.200195 114.365334 1838.73999 119.049408 39885.410156 120.011658 5828.52002 121.064728 3024.399902 121.459839 1444.209961 123.044258 55737.03125 132.092072 1939.140015 132.102051 33866.179688 136.07576 173926.765625 144.013596 8848.780273 144.997421 3453.860107 146.390274 1473.660034 147.044373 25842.089844 148.043198 1894.670044 159.076752 2880.889893 164.000549 4161.779785 165.054657 143365.796875 177.998779 2750.879883 182.081223 137236.703125 192.032455 10686.240234 194.047974 2037.26001 207.261688 1594.459961 212.076691 1698.030029 214.092056 3344.429932 222.712006 1504.650024 240.232162 5378.209961 241.055344 1650.910034 243.065552 1540.0 267.04895 1762.02002 268.263702 7386.240234 313.322327 3186.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016276115 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_228.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276115 SCANS=2696 50.121929 1167.619995 50.938671 1219.410034 51.182018 1105.300049 53.67028 1109.849976 54.376678 1040.0 58.743271 1202.469971 58.816589 1271.709961 59.218071 1295.369995 86.262627 1278.579956 116.050232 4071.159912 118.065933 1382.329956 118.35009 1474.050049 120.595032 1353.319946 124.096764 1357.47998 128.953308 1781.939941 132.043945 1787.079956 134.06041 5001.689941 144.044434 45964.828125 149.047653 1473.900024 154.629364 1609.790039 162.055359 6093.220215 166.889511 1608.359985 188.034225 139186.21875 216.065262 53551.238281 216.085388 2079.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276117 PEPMASS=493.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25+,27-/m1/s1 INCHIAUX=GHJAVEOAJPIQCK-OWUIDRKTSA-N PUBMED=AP_228.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276117 SCANS=2697 50.860149 1663.040039 59.661659 1574.550049 60.71236 1789.050049 67.054947 3434.790039 68.407959 1820.109985 69.070442 2377.48999 70.065727 3887.679932 71.086159 7725.080078 72.045059 2581.689941 74.097237 12579.980469 79.054848 3135.139893 80.432693 1937.119995 81.070389 6284.060059 86.097 5277.220215 88.112717 66013.671875 91.054779 3918.870117 93.070297 8325.889648 95.086197 12750.269531 98.096458 2267.47998 100.07576 5470.640137 102.128891 1871.48999 105.070389 11133.150391 106.431992 1832.099976 107.086098 11685.790039 109.064491 1807.319946 109.101463 6312.759766 111.568718 1861.390015 117.070099 3199.580078 119.085777 11553.950195 121.064957 3644.560059 121.101158 8495.75 123.080528 3240.73999 129.070312 2701.679932 129.692627 1946.390015 130.085373 2488.75 131.085556 8188.350098 133.101196 14262.44043 135.11673 13252.629883 140.107101 24590.050781 142.123062 6845.950195 143.08577 9290.360352 145.101074 15548.679688 147.116882 11560.139648 149.095657 2582.919922 149.132416 5048.97998 151.112076 2992.280029 153.336136 2322.310059 155.085159 4342.189941 156.138138 7701.279785 157.101318 10440.099609 158.117661 57944.949219 159.116989 24531.919922 161.095901 3160.580078 161.132294 7074.149902 163.111694 5390.720215 169.100861 4596.680176 170.138947 2731.909912 170.153778 46988.960938 171.116928 8999.469727 173.13266 15905.280273 174.783752 2558.909912 175.111801 12648.980469 175.148407 2911.120117 177.126907 13996.540039 183.116653 6187.580078 184.168793 4252.399902 185.132721 5892.740234 186.148972 24653.330078 187.148041 6331.700195 189.12738 5665.640137 191.142517 6727.279785 195.116867 2244.23999 196.093658 2785.199951 196.170166 3622.219971 197.132278 8583.019531 199.148636 8117.339844 201.12674 3348.199951 201.163559 5185.640137 203.142685 2399.969971 209.132645 3245.199951 210.185349 4658.660156 211.147812 10036.370117 213.163818 3890.199951 215.144302 3263.149902 217.158981 2804.02002 225.163361 4499.930176 227.142487 6645.609863 237.163574 3558.909912 239.142883 2948.090088 239.179062 2866.179932 241.159012 3756.639893 250.216187 8278.05957 252.2314 3517.100098 253.160446 2353.080078 262.215302 4133.97998 264.23233 6977.450195 276.233185 4667.870117 278.248566 3072.649902 291.211914 2640.73999 293.224854 10573.480469 307.241638 6105.540039 308.294556 14152.209961 317.225433 8075.0 320.256439 3216.77002 335.236755 32260.599609 353.247314 15954.530273 410.343689 3475.75 412.356903 6918.620117 422.342468 41417.839844 430.331268 75985.960938 430.389313 4652.279785 440.291046 3480.189941 440.351807 67487.140625 458.362579 179004.28125 476.37384 250694.171875 493.359589 17252.330078 493.435577 18446.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016276119 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(15(21)22)16-14(20)12(17-13(19)10(2)18)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=RIHWQGBSWQKVNN-CABZTGNLSA-N PUBMED=AP_228.mzML:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276119 SCANS=2698 64.172218 1210.02002 73.100769 1216.060059 80.129494 1427.51001 125.784317 1373.199951 129.069885 2092.169922 130.065079 14305.799805 142.06488 3574.969971 144.080612 6444.25 154.06459 3688.610107 156.044601 2029.439941 156.080765 2402.090088 158.060059 55731.878906 158.096237 2498.389893 162.054596 3651.72998 170.060196 21070.5 172.061661 2552.459961 172.075623 37153.429688 174.054916 46142.769531 186.091049 12492.780273 194.91333 1566.160034 198.055405 6996.939941 200.070618 50859.289062 200.105804 6794.330078 216.064728 3187.47998 228.102066 3219.570068 230.081589 2681.469971 244.060547 4317.02002 262.070679 4262.169922 272.091675 41312.480469 290.102417 11401.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016276121 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_228.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276121 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276121 SCANS=2699 51.775768 1210.109985 55.234451 1253.300049 56.050381 53255.929688 60.105881 1336.099976 61.01152 31899.160156 69.20858 1468.130005 74.024483 3548.399902 74.060822 7859.069824 84.045059 2838.23999 84.081337 1925.02002 85.029099 3732.300049 86.097099 3613.209961 87.026917 13830.669922 96.044228 1617.630005 102.055367 48627.460938 104.053261 261578.78125 105.037132 2642.25 121.064796 1486.959961 124.086349 1875.0 133.031815 307328.4375 133.137207 1730.569946 138.102539 1955.579956 140.03392 4464.560059 150.058319 553930.75 152.101364 56067.988281 158.0448 6323.290039 168.058853 7750.549805 186.068726 8016.879883 217.318466 1771.089966 307.088318 2278.310059 307.16626 1587.050049 313.033264 1586.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016276124 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_228.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276124 SCANS=2700 55.61441 1186.97998 66.208771 1300.689941 67.933441 1397.099976 68.50946 1260.51001 74.006691 1750.380005 86.092163 1857.22998 86.097099 35150.621094 91.054863 14869.480469 92.016701 1670.52002 95.049583 6618.200195 114.365334 1838.73999 119.049408 39885.410156 120.011658 5828.52002 121.064728 3024.399902 121.459839 1444.209961 123.044258 55737.03125 132.092072 1939.140015 132.102051 33866.179688 136.07576 173926.765625 144.013596 8848.780273 144.997421 3453.860107 146.390274 1473.660034 147.044373 25842.089844 148.043198 1894.670044 159.076752 2880.889893 164.000549 4161.779785 165.054657 143365.796875 177.998779 2750.879883 182.081223 137236.703125 192.032455 10686.240234 194.047974 2037.26001 207.261688 1594.459961 212.076691 1698.030029 214.092056 3344.429932 222.712006 1504.650024 240.232162 5378.209961 241.055344 1650.910034 243.065552 1540.0 267.04895 1762.02002 268.263702 7386.240234 313.322327 3186.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016276126 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_228.mzML:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276126 SCANS=2701 55.05505 3779.159912 64.031113 1110.0 65.218742 1323.329956 66.912132 1108.699951 70.718613 1423.47998 74.006447 2654.679932 74.024391 4022.669922 76.320557 1806.939941 83.049713 2605.159912 92.01667 1918.02002 92.554047 1749.900024 102.211281 1277.140015 120.011589 8598.889648 120.995819 9000.030273 122.020653 1299.800049 122.02739 11796.019531 124.076057 2762.810059 128.071045 8071.779785 131.048401 1299.550049 151.983414 11103.669922 153.998932 4673.100098 156.047455 9074.160156 156.065323 3183.98999 170.080643 4102.299805 176.412445 1365.77002 177.998291 3215.75 195.025375 1719.390015 202.053116 73973.023438 204.069107 13765.530273 241.030594 11683.959961 277.067078 1770.550049 323.073669 3074.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016276128 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_228.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276128 SCANS=2702 55.05513 7254.120117 63.501438 1223.170044 64.162033 1262.640015 67.414772 1443.410034 70.279778 1472.859985 82.552597 1218.22998 83.04982 33607.578125 84.081261 1818.640015 86.096901 2477.070068 102.596809 1774.780029 107.962601 1239.75 111.0653 1143.069946 112.087273 1927.75 120.995583 13601.5 122.027237 7489.950195 134.215622 1410.939941 139.556564 1603.72998 141.130615 1298.910034 144.080856 2695.179932 152.070679 3652.800049 156.048111 2653.620117 170.08107 2299.810059 177.998947 1989.329956 202.053162 83899.296875 204.069168 7376.240234 211.508743 1499.97998 220.620956 1428.790039 238.097412 5686.660156 277.067627 1837.469971 323.073975 2858.820068 323.244171 9769.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016276130 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_228.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276130 SCANS=2703 51.775768 1210.109985 55.234451 1253.300049 56.050381 53255.929688 60.105881 1336.099976 61.01152 31899.160156 69.20858 1468.130005 74.024483 3548.399902 74.060822 7859.069824 84.045059 2838.23999 84.081337 1925.02002 85.029099 3732.300049 86.097099 3613.209961 87.026917 13830.669922 96.044228 1617.630005 102.055367 48627.460938 104.053261 261578.78125 105.037132 2642.25 121.064796 1486.959961 124.086349 1875.0 133.031815 307328.4375 133.137207 1730.569946 138.102539 1955.579956 140.03392 4464.560059 150.058319 553930.75 152.101364 56067.988281 158.0448 6323.290039 168.058853 7750.549805 186.068726 8016.879883 217.318466 1771.089966 307.088318 2278.310059 307.16626 1587.050049 313.033264 1586.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016276132 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_228.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276132 SCANS=2704 50.7076 2064.949951 51.023941 4383.22998 57.976181 2167.199951 60.36739 2648.26001 68.826057 2178.0 74.097054 2579.149902 77.039543 8680.110352 79.054863 21911.410156 91.054672 24335.570312 93.070503 36554.558594 95.04982 18486.339844 102.046303 3018.73999 103.05468 256638.234375 105.045097 4718.97998 107.049492 73185.546875 118.065323 6046.459961 120.081047 5305824.0 121.064629 2901.600098 131.04921 157209.421875 139.538193 2861.320068 148.076004 3164.879883 149.059769 147300.140625 164.919647 3525.23999 166.086258 2966194.5 166.536362 2226.25 167.069839 2503.320068 212.527527 2258.669922 239.485077 2662.26001 293.813446 2369.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016276134 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_228.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276134 SCANS=2705 91.553284 1421.410034 92.548233 1792.0 96.437119 1518.300049 99.044693 1746.040039 101.39772 1357.26001 120.080963 5917.259766 150.750061 1482.060059 157.602295 1375.25 160.075546 5090.419922 160.663284 1337.369995 166.086395 1375.060059 188.068222 127535.398438 361.473145 1709.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016276136 PEPMASS=475.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C28H46N2O4/c1-21(2)16-12-9-7-5-6-8-10-15-19-25(31)30-26(22(3)4)27(32)29-24(28(33)34)20-23-17-13-11-14-18-23/h11,13-14,17-18,21-22,24,26H,5-10,12,15-16,19-20H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=GLXNDVCXULLITC-AHWVRZQESA-N PUBMED=AP_228.mzML:scan:2468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276136 SCANS=2706 56.61319 1564.98999 63.658119 1580.060059 66.234367 1628.900024 72.045151 22973.640625 79.054817 2261.199951 81.070587 4802.149902 86.796951 1927.0 91.054993 3927.73999 93.070412 8530.339844 95.085709 8753.429688 100.076241 4097.029785 105.070419 11565.669922 107.086151 9548.360352 109.101418 3281.199951 114.091682 1973.300049 117.069763 2767.439941 119.085716 9276.419922 121.06427 2131.719971 121.101227 10440.419922 122.030724 1938.380005 123.081001 2290.050049 125.09613 2952.23999 128.10704 55345.910156 128.116074 3923.330078 130.988159 1920.880005 131.085464 8033.069824 133.10144 11703.0 135.116699 12428.05957 141.09549 1639.869995 142.122864 7054.859863 143.085815 4310.25 145.10141 14596.120117 147.116776 15405.950195 149.095551 2156.909912 149.132263 5271.390137 151.111679 2492.52002 154.122726 4444.709961 155.085403 4400.569824 156.138397 3516.459961 157.100739 13180.669922 159.116669 21208.240234 160.43338 1849.660034 161.132706 11909.730469 163.111633 7088.740234 168.137802 4700.120117 169.1008 2868.969971 170.108353 2037.939941 170.153244 3614.169922 171.116653 7411.700195 173.132446 6308.799805 175.111938 14591.0 175.148483 2012.73999 177.127716 11275.490234 181.100174 2176.669922 182.153671 4467.109863 183.117142 5949.310059 185.132477 5040.970215 187.148361 3628.47998 189.127411 7393.52002 191.143265 3085.879883 197.132355 8505.80957 199.148315 4948.910156 201.127411 4375.410156 201.163971 4134.470215 203.143555 2274.97998 208.16951 9919.330078 209.13237 5041.879883 211.148056 10877.360352 213.127396 2504.629883 213.163284 4578.779785 215.142517 3025.120117 217.15918 3043.110107 220.169495 8683.719727 222.184937 7000.839844 223.147247 3394.429932 224.200302 3214.820068 225.163116 5603.689941 227.143738 2494.830078 227.177231 2737.209961 229.159607 2557.419922 234.185654 3912.600098 236.201248 3472.689941 237.163177 4162.899902 239.142578 2923.929932 239.179779 3933.409912 241.158081 2857.889893 243.173401 2089.919922 247.149094 2140.639893 253.196472 2422.699951 260.201141 2219.52002 266.819794 2080.169922 275.179047 1932.170044 293.225922 10072.480469 302.248901 2118.790039 307.241364 4863.640137 311.235931 2282.709961 317.226776 7361.0 325.25296 3754.120117 335.236877 26179.910156 353.247681 10913.389648 368.294708 3765.560059 370.310638 4873.75 380.293762 27176.140625 398.25351 3380.370117 398.305756 50503.308594 416.315765 153527.53125 434.326263 384553.4375 475.354492 3973.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016276138 PEPMASS=487.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)30-24-28(33)31-26(29(34)35)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26H,2-8,11-15,19,22-24H2,1H3,(H,30,32)(H,31,33)(H,34,35)/b10-9-/t26-/m0/s1 INCHIAUX=VLQBVXKJCBMHLJ-IMHHWWNFSA-N PUBMED=AP_228.mzML:scan:3021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276138 SCANS=2707 50.482319 1510.790039 54.551701 1536.930054 58.06918 1654.630005 58.912289 1450.640015 65.163078 1391.800049 69.070053 1477.329956 92.546547 3248.080078 105.089081 1679.089966 108.253769 1543.040039 118.065666 3041.209961 144.081009 23791.210938 146.060043 15234.209961 159.091827 23846.970703 177.658905 1853.810059 188.034592 1827.810059 188.070572 46389.660156 205.096954 21748.990234 210.110092 6502.399902 242.593567 1749.27002 317.617249 1865.209961 423.33783 4089.179932 469.340515 2197.290039 487.34848 7875.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016276140 PEPMASS=325.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_228.mzML:scan:944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276140 SCANS=2708 55.43121 1512.76001 57.180462 1361.97998 85.184563 1387.339966 92.546944 2252.879883 111.759888 1398.77002 127.288383 1417.949951 127.781616 1453.050049 127.792183 1287.119995 129.069885 2832.050049 130.065216 12140.849609 130.208298 1406.099976 143.07254 2535.76001 144.080811 19870.039062 154.06514 6462.930176 156.0457 1695.23999 158.060059 60521.101562 158.096634 2478.840088 160.040115 2190.52002 162.053864 1992.77002 170.060486 6729.470215 172.075592 61250.589844 172.090515 3080.610107 173.107605 3516.97998 174.055054 24027.609375 186.091599 7790.549805 186.769531 1407.540039 198.055618 1585.630005 200.070557 81421.523438 200.107635 5445.720215 216.065002 2941.459961 217.452026 1392.76001 218.080566 5210.359863 228.102203 2901.060059 234.074417 1730.430054 234.55278 1523.170044 244.060745 4578.339844 246.111954 4303.350098 247.825409 1680.369995 262.07132 12227.870117 272.091339 6240.080078 290.101654 3620.090088 308.11203 15537.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016276142 PEPMASS=563.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)33-28(23-25-19-21-27(36)22-20-25)31(38)34-30(24(2)3)32(39)40/h19-22,24,26,28,30,35-36H,4-18,23H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t26?,28-,30-/m0/s1 INCHIAUX=WIZFNNAPKWYSQM-VXVPTFAUSA-N PUBMED=AP_228.mzML:scan:2769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276142 SCANS=2709 50.105782 1650.810059 50.65279 1572.439941 51.80724 1683.98999 69.070709 2605.97998 83.570778 1615.079956 95.086288 2479.590088 99.345741 1731.199951 111.825233 1748.180054 112.076149 11019.599609 115.901253 1709.170044 117.934669 1731.47998 121.101387 3387.120117 129.102325 47205.230469 131.085785 3098.76001 133.100906 2664.090088 144.080124 2097.419922 145.100998 3460.22998 147.11673 4582.109863 157.10112 2523.01001 159.116882 5243.799805 163.111877 2652.209961 173.132187 2687.030029 175.110947 2913.889893 175.144699 3716.639893 185.132721 2230.139893 189.125504 1999.790039 197.132385 2456.73999 199.147293 2279.01001 209.132309 2336.290039 211.144379 9012.349609 241.155884 1990.709961 277.563751 2277.379883 317.225647 3556.879883 335.236572 8557.80957 353.245758 4773.5 455.362427 9368.509766 463.330017 6487.950195 473.37381 8631.849609 481.339935 15878.230469 481.464874 2169.790039 499.353577 37279.429688 517.362793 20004.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016276144 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_228.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276144 SCANS=2710 55.61441 1186.97998 66.208771 1300.689941 67.933441 1397.099976 68.50946 1260.51001 74.006691 1750.380005 86.092163 1857.22998 86.097099 35150.621094 91.054863 14869.480469 92.016701 1670.52002 95.049583 6618.200195 114.365334 1838.73999 119.049408 39885.410156 120.011658 5828.52002 121.064728 3024.399902 121.459839 1444.209961 123.044258 55737.03125 132.092072 1939.140015 132.102051 33866.179688 136.07576 173926.765625 144.013596 8848.780273 144.997421 3453.860107 146.390274 1473.660034 147.044373 25842.089844 148.043198 1894.670044 159.076752 2880.889893 164.000549 4161.779785 165.054657 143365.796875 177.998779 2750.879883 182.081223 137236.703125 192.032455 10686.240234 194.047974 2037.26001 207.261688 1594.459961 212.076691 1698.030029 214.092056 3344.429932 222.712006 1504.650024 240.232162 5378.209961 241.055344 1650.910034 243.065552 1540.0 267.04895 1762.02002 268.263702 7386.240234 313.322327 3186.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016276146 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276146 SCANS=2711 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016276149 PEPMASS=493.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)31-22-19-20-26(31)28(33)30-25(29(34)35)23-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,33)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=RBEWSPQDXPDFPR-MRMKNCAQSA-N PUBMED=AP_228.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276149 SCANS=2712 50.860149 1663.040039 59.661659 1574.550049 60.71236 1789.050049 67.054947 3434.790039 68.407959 1820.109985 69.070442 2377.48999 70.065727 3887.679932 71.086159 7725.080078 72.045059 2581.689941 74.097237 12579.980469 79.054848 3135.139893 80.432693 1937.119995 81.070389 6284.060059 86.097 5277.220215 88.112717 66013.671875 91.054779 3918.870117 93.070297 8325.889648 95.086197 12750.269531 98.096458 2267.47998 100.07576 5470.640137 102.128891 1871.48999 105.070389 11133.150391 106.431992 1832.099976 107.086098 11685.790039 109.064491 1807.319946 109.101463 6312.759766 111.568718 1861.390015 117.070099 3199.580078 119.085777 11553.950195 121.064957 3644.560059 121.101158 8495.75 123.080528 3240.73999 129.070312 2701.679932 129.692627 1946.390015 130.085373 2488.75 131.085556 8188.350098 133.101196 14262.44043 135.11673 13252.629883 140.107101 24590.050781 142.123062 6845.950195 143.08577 9290.360352 145.101074 15548.679688 147.116882 11560.139648 149.095657 2582.919922 149.132416 5048.97998 151.112076 2992.280029 153.336136 2322.310059 155.085159 4342.189941 156.138138 7701.279785 157.101318 10440.099609 158.117661 57944.949219 159.116989 24531.919922 161.095901 3160.580078 161.132294 7074.149902 163.111694 5390.720215 169.100861 4596.680176 170.138947 2731.909912 170.153778 46988.960938 171.116928 8999.469727 173.13266 15905.280273 174.783752 2558.909912 175.111801 12648.980469 175.148407 2911.120117 177.126907 13996.540039 183.116653 6187.580078 184.168793 4252.399902 185.132721 5892.740234 186.148972 24653.330078 187.148041 6331.700195 189.12738 5665.640137 191.142517 6727.279785 195.116867 2244.23999 196.093658 2785.199951 196.170166 3622.219971 197.132278 8583.019531 199.148636 8117.339844 201.12674 3348.199951 201.163559 5185.640137 203.142685 2399.969971 209.132645 3245.199951 210.185349 4658.660156 211.147812 10036.370117 213.163818 3890.199951 215.144302 3263.149902 217.158981 2804.02002 225.163361 4499.930176 227.142487 6645.609863 237.163574 3558.909912 239.142883 2948.090088 239.179062 2866.179932 241.159012 3756.639893 250.216187 8278.05957 252.2314 3517.100098 253.160446 2353.080078 262.215302 4133.97998 264.23233 6977.450195 276.233185 4667.870117 278.248566 3072.649902 291.211914 2640.73999 293.224854 10573.480469 307.241638 6105.540039 308.294556 14152.209961 317.225433 8075.0 320.256439 3216.77002 335.236755 32260.599609 353.247314 15954.530273 410.343689 3475.75 412.356903 6918.620117 422.342468 41417.839844 430.331268 75985.960938 430.389313 4652.279785 440.291046 3480.189941 440.351807 67487.140625 458.362579 179004.28125 476.37384 250694.171875 493.359589 17252.330078 493.435577 18446.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016276151 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_228.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276151 SCANS=2713 51.641129 1147.709961 59.68784 1094.170044 66.488899 1284.530029 70.065933 36326.519531 70.957527 1267.609985 74.024323 1724.410034 75.356133 1493.790039 76.763969 1085.209961 77.267723 1240.060059 84.081573 1303.199951 86.097099 1748.469971 90.05555 7646.810059 90.718971 1251.819946 91.230812 1223.689941 96.330994 1214.23999 109.947937 1342.920044 112.112869 1682.47998 116.070938 180550.390625 117.202744 1334.459961 118.086868 2186.459961 119.118042 1191.48999 122.026947 3151.090088 126.185738 1419.380005 129.138428 1503.410034 137.27269 1458.920044 138.706894 1365.97998 141.92775 1318.810059 148.370041 1334.630005 151.983551 3194.959961 160.468933 1414.930054 179.056961 1285.219971 273.001892 1396.530029 273.221313 1571.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016276153 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-threonine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H20N2O5/c1-3-7-14(21)19-15(11(2)20)16(22)18-13(17(23)24)10-12-8-5-4-6-9-12/h4-6,8-9,11,13,15,20H,10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11-,13+,15+/m1/s1 INCHIAUX=DLJGWKVCYGQUQN-ZLDLUXBVSA-N PUBMED=AP_228.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276153 SCANS=2714 50.121929 1167.619995 50.938671 1219.410034 51.182018 1105.300049 53.67028 1109.849976 54.376678 1040.0 58.743271 1202.469971 58.816589 1271.709961 59.218071 1295.369995 86.262627 1278.579956 116.050232 4071.159912 118.065933 1382.329956 118.35009 1474.050049 120.595032 1353.319946 124.096764 1357.47998 128.953308 1781.939941 132.043945 1787.079956 134.06041 5001.689941 144.044434 45964.828125 149.047653 1473.900024 154.629364 1609.790039 162.055359 6093.220215 166.889511 1608.359985 188.034225 139186.21875 216.065262 53551.238281 216.085388 2079.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276155 PEPMASS=475.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(31)30-25(22-24-19-16-15-17-20-24)27(32)29-23(2)28(33)34/h15-17,19-20,23,25H,3-14,18,21-22H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)/t23-,25-/m0/s1 INCHIAUX=KEBWIDQRCYFFFZ-ZCYQVOJMSA-N PUBMED=AP_228.mzML:scan:2468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276155 SCANS=2715 56.61319 1564.98999 63.658119 1580.060059 66.234367 1628.900024 72.045151 22973.640625 79.054817 2261.199951 81.070587 4802.149902 86.796951 1927.0 91.054993 3927.73999 93.070412 8530.339844 95.085709 8753.429688 100.076241 4097.029785 105.070419 11565.669922 107.086151 9548.360352 109.101418 3281.199951 114.091682 1973.300049 117.069763 2767.439941 119.085716 9276.419922 121.06427 2131.719971 121.101227 10440.419922 122.030724 1938.380005 123.081001 2290.050049 125.09613 2952.23999 128.10704 55345.910156 128.116074 3923.330078 130.988159 1920.880005 131.085464 8033.069824 133.10144 11703.0 135.116699 12428.05957 141.09549 1639.869995 142.122864 7054.859863 143.085815 4310.25 145.10141 14596.120117 147.116776 15405.950195 149.095551 2156.909912 149.132263 5271.390137 151.111679 2492.52002 154.122726 4444.709961 155.085403 4400.569824 156.138397 3516.459961 157.100739 13180.669922 159.116669 21208.240234 160.43338 1849.660034 161.132706 11909.730469 163.111633 7088.740234 168.137802 4700.120117 169.1008 2868.969971 170.108353 2037.939941 170.153244 3614.169922 171.116653 7411.700195 173.132446 6308.799805 175.111938 14591.0 175.148483 2012.73999 177.127716 11275.490234 181.100174 2176.669922 182.153671 4467.109863 183.117142 5949.310059 185.132477 5040.970215 187.148361 3628.47998 189.127411 7393.52002 191.143265 3085.879883 197.132355 8505.80957 199.148315 4948.910156 201.127411 4375.410156 201.163971 4134.470215 203.143555 2274.97998 208.16951 9919.330078 209.13237 5041.879883 211.148056 10877.360352 213.127396 2504.629883 213.163284 4578.779785 215.142517 3025.120117 217.15918 3043.110107 220.169495 8683.719727 222.184937 7000.839844 223.147247 3394.429932 224.200302 3214.820068 225.163116 5603.689941 227.143738 2494.830078 227.177231 2737.209961 229.159607 2557.419922 234.185654 3912.600098 236.201248 3472.689941 237.163177 4162.899902 239.142578 2923.929932 239.179779 3933.409912 241.158081 2857.889893 243.173401 2089.919922 247.149094 2140.639893 253.196472 2422.699951 260.201141 2219.52002 266.819794 2080.169922 275.179047 1932.170044 293.225922 10072.480469 302.248901 2118.790039 307.241364 4863.640137 311.235931 2282.709961 317.226776 7361.0 325.25296 3754.120117 335.236877 26179.910156 353.247681 10913.389648 368.294708 3765.560059 370.310638 4873.75 380.293762 27176.140625 398.25351 3380.370117 398.305756 50503.308594 416.315765 153527.53125 434.326263 384553.4375 475.354492 3973.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016276157 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_228.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276157 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276157 SCANS=2716 58.721951 1544.900024 71.086311 36918.289062 73.028999 2720.969971 74.006271 5589.290039 74.024452 8311.370117 76.02198 1473.459961 78.135612 1379.699951 84.08065 1941.630005 88.040039 1912.219971 91.7006 1485.630005 91.740463 1750.98999 95.060387 2274.300049 99.080963 13470.580078 103.735283 1570.119995 120.011627 22763.169922 120.988228 2532.98999 120.995697 33679.550781 122.027206 41740.339844 124.112457 9888.599609 136.972198 2242.73999 151.983444 51975.640625 153.999039 16980.830078 156.137894 3829.679932 168.102554 9064.780273 171.063858 1815.319946 172.07901 9588.450195 177.999008 10266.879883 184.094849 1858.430054 186.112381 5461.660156 195.025375 10966.450195 209.082764 10152.679688 209.815048 1834.839966 210.073685 1936.209961 211.086548 1620.079956 212.089478 2250.850098 218.084457 292705.59375 220.100113 28975.490234 223.07933 1933.550049 223.098145 28115.050781 224.105865 45898.929688 225.089722 3806.72998 226.09227 10362.820312 226.171921 1621.859985 231.400635 1718.619995 234.102982 2300.389893 236.091766 4740.049805 237.099899 5725.509766 238.105331 14568.389648 240.084656 2473.51001 241.03093 93697.109375 248.089737 3297.610107 253.117188 2828.02002 254.100708 3018.969971 265.11673 5097.160156 266.099487 6634.700195 282.1185 3518.110107 283.126129 5055.330078 293.106781 5666.890137 293.13855 2284.370117 295.123047 2077.76001 303.095642 3375.649902 311.085236 7791.890137 311.121185 10165.269531 311.15155 4894.830078 321.10675 17735.720703 339.116699 407177.8125 339.179138 104391.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016276159 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=KVCJAWKJKITKFL-JSGCOSHPSA-N PUBMED=AP_228.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276159 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276159 SCANS=2717 52.537552 1248.319946 84.081444 9837.320312 86.092209 1749.76001 86.097122 16936.480469 89.060463 1970.76001 91.054848 2038.97998 93.070419 4099.680176 98.096962 13862.610352 103.054848 2787.669922 103.123413 11948.620117 112.112503 2267.219971 120.184509 1443.920044 121.065079 193955.015625 121.927238 1417.699951 136.076065 7014.330078 138.080582 3298.320068 138.091339 62071.589844 145.065475 2257.26001 160.075821 7966.930176 161.393768 1399.699951 162.091675 3102.850098 165.055099 4813.040039 172.07518 11292.25 174.091736 2261.100098 182.080917 5486.390137 188.070786 2140.340088 189.102432 5345.040039 200.070099 8848.139648 217.096893 4840.0 285.160461 2382.449951 302.185547 18080.039062 319.213287 19334.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016276161 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-10(7-24)12(21)19-14(16)17-5-3-4-9(15)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H,18,20)(H,22,23)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=JYFKROQHHGVVTR-UWVGGRQHSA-N PUBMED=AP_228.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276161 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276161 SCANS=2718 53.566341 1135.099976 64.228813 1311.01001 65.879898 1253.290039 66.68811 1442.619995 69.034302 10070.599609 70.701042 1192.170044 79.840843 1510.069946 80.368279 1402.630005 88.195007 1452.790039 98.06057 3677.120117 117.057701 1778.310059 124.45591 1494.290039 130.06514 9806.610352 132.081039 3873.139893 134.862961 1399.27002 143.072693 2135.139893 144.081253 6861.359863 155.070938 6201.97998 158.085464 1472.939941 158.097198 4361.180176 160.075714 88894.023438 167.072998 1709.099976 168.080338 10129.730469 177.102539 5534.339844 186.091431 83301.15625 224.104202 2210.889893 232.076782 3036.22998 242.11261 2387.22998 270.144562 3316.23999 303.668976 1567.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016276163 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_228.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276163 SCANS=2719 50.66267 1306.540039 55.055191 19710.009766 57.070789 48644.910156 59.049839 3216.199951 59.68354 1405.51001 62.832851 1504.569946 67.055054 1982.380005 69.070686 1842.26001 70.062286 2938.080078 70.065941 42901.570312 71.069229 10653.219727 74.097137 3030.679932 83.086197 25668.349609 88.112457 2832.379883 92.554779 3731.560059 95.085983 3713.219971 97.101509 2370.320068 97.905838 1509.060059 98.097031 2100.899902 98.984596 21251.960938 101.096619 57860.429688 116.070938 113109.75 117.067589 2791.679932 117.074471 28259.929688 121.101089 2234.919922 124.999947 9073.459961 142.122681 3963.030029 143.010452 25274.580078 144.080811 34851.699219 161.106995 2866.429932 199.073013 140738.625 225.088318 2166.429932 243.098495 6325.529785 249.865509 1686.73999 279.145599 1940.339966 299.161591 35211.800781 328.345093 1906.410034 329.350555 2199.320068 335.312958 2157.340088 381.319153 46134.96875 399.29834 3264.830078 399.429688 47924.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016276165 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_228.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276165 SCANS=2720 50.66267 1306.540039 55.055191 19710.009766 57.070789 48644.910156 59.049839 3216.199951 59.68354 1405.51001 62.832851 1504.569946 67.055054 1982.380005 69.070686 1842.26001 70.062286 2938.080078 70.065941 42901.570312 71.069229 10653.219727 74.097137 3030.679932 83.086197 25668.349609 88.112457 2832.379883 92.554779 3731.560059 95.085983 3713.219971 97.101509 2370.320068 97.905838 1509.060059 98.097031 2100.899902 98.984596 21251.960938 101.096619 57860.429688 116.070938 113109.75 117.067589 2791.679932 117.074471 28259.929688 121.101089 2234.919922 124.999947 9073.459961 142.122681 3963.030029 143.010452 25274.580078 144.080811 34851.699219 161.106995 2866.429932 199.073013 140738.625 225.088318 2166.429932 243.098495 6325.529785 249.865509 1686.73999 279.145599 1940.339966 299.161591 35211.800781 328.345093 1906.410034 329.350555 2199.320068 335.312958 2157.340088 381.319153 46134.96875 399.29834 3264.830078 399.429688 47924.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016276168 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_228.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276168 SCANS=2721 50.7076 2064.949951 51.023941 4383.22998 57.976181 2167.199951 60.36739 2648.26001 68.826057 2178.0 74.097054 2579.149902 77.039543 8680.110352 79.054863 21911.410156 91.054672 24335.570312 93.070503 36554.558594 95.04982 18486.339844 102.046303 3018.73999 103.05468 256638.234375 105.045097 4718.97998 107.049492 73185.546875 118.065323 6046.459961 120.081047 5305824.0 121.064629 2901.600098 131.04921 157209.421875 139.538193 2861.320068 148.076004 3164.879883 149.059769 147300.140625 164.919647 3525.23999 166.086258 2966194.5 166.536362 2226.25 167.069839 2503.320068 212.527527 2258.669922 239.485077 2662.26001 293.813446 2369.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016276170 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_228.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276170 SCANS=2722 91.553284 1421.410034 92.548233 1792.0 96.437119 1518.300049 99.044693 1746.040039 101.39772 1357.26001 120.080963 5917.259766 150.750061 1482.060059 157.602295 1375.25 160.075546 5090.419922 160.663284 1337.369995 166.086395 1375.060059 188.068222 127535.398438 361.473145 1709.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016276172 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_228.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276172 SCANS=2723 53.101559 1388.280029 57.51968 1157.099976 64.648727 1461.079956 69.070686 4459.410156 84.044907 3797.25 86.097054 233416.1875 108.535133 1347.530029 109.226532 1320.689941 110.231049 1315.72998 112.039719 2400.969971 131.116394 1383.349976 132.102005 278766.21875 138.301086 1511.569946 140.034302 10467.709961 158.044739 23678.830078 283.647797 1385.800049 295.692413 1435.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016276174 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_228.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276174 SCANS=2724 55.018711 2506.969971 59.272758 1390.349976 87.03997 1596.369995 87.044693 18583.369141 90.977051 4150.470215 94.065804 2486.040039 94.409714 1540.030029 101.02346 1760.630005 106.065536 3946.040039 115.039207 14865.820312 115.075661 10105.790039 118.065666 2685.219971 120.044632 29978.240234 120.081169 1701.160034 121.064552 2434.550049 130.065231 60370.28125 130.586075 1348.640015 133.049469 2502.709961 138.091675 1926.119995 143.070312 77608.226562 144.044312 3438.26001 144.069855 2516.0 144.080765 30661.960938 144.091919 1744.959961 148.075623 132856.921875 154.064819 2860.27002 155.741577 1560.069946 158.059998 84767.578125 162.091217 94888.5625 172.0755 57331.488281 176.07074 3912.75 190.086166 117232.992188 190.781616 1537.869995 195.091553 1437.849976 200.051605 2757.27002 200.070526 70546.203125 218.081009 190054.921875 219.722626 1471.550049 234.961502 2070.350098 236.127914 8384.929688 236.164032 2648.879883 246.112625 5854.259766 281.205902 1702.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016276176 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_228.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276176 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276176 SCANS=2725 50.66267 1306.540039 55.055191 19710.009766 57.070789 48644.910156 59.049839 3216.199951 59.68354 1405.51001 62.832851 1504.569946 67.055054 1982.380005 69.070686 1842.26001 70.062286 2938.080078 70.065941 42901.570312 71.069229 10653.219727 74.097137 3030.679932 83.086197 25668.349609 88.112457 2832.379883 92.554779 3731.560059 95.085983 3713.219971 97.101509 2370.320068 97.905838 1509.060059 98.097031 2100.899902 98.984596 21251.960938 101.096619 57860.429688 116.070938 113109.75 117.067589 2791.679932 117.074471 28259.929688 121.101089 2234.919922 124.999947 9073.459961 142.122681 3963.030029 143.010452 25274.580078 144.080811 34851.699219 161.106995 2866.429932 199.073013 140738.625 225.088318 2166.429932 243.098495 6325.529785 249.865509 1686.73999 279.145599 1940.339966 299.161591 35211.800781 328.345093 1906.410034 329.350555 2199.320068 335.312958 2157.340088 381.319153 46134.96875 399.29834 3264.830078 399.429688 47924.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016276178 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_228.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276178 SCANS=2726 55.61441 1186.97998 66.208771 1300.689941 67.933441 1397.099976 68.50946 1260.51001 74.006691 1750.380005 86.092163 1857.22998 86.097099 35150.621094 91.054863 14869.480469 92.016701 1670.52002 95.049583 6618.200195 114.365334 1838.73999 119.049408 39885.410156 120.011658 5828.52002 121.064728 3024.399902 121.459839 1444.209961 123.044258 55737.03125 132.092072 1939.140015 132.102051 33866.179688 136.07576 173926.765625 144.013596 8848.780273 144.997421 3453.860107 146.390274 1473.660034 147.044373 25842.089844 148.043198 1894.670044 159.076752 2880.889893 164.000549 4161.779785 165.054657 143365.796875 177.998779 2750.879883 182.081223 137236.703125 192.032455 10686.240234 194.047974 2037.26001 207.261688 1594.459961 212.076691 1698.030029 214.092056 3344.429932 222.712006 1504.650024 240.232162 5378.209961 241.055344 1650.910034 243.065552 1540.0 267.04895 1762.02002 268.263702 7386.240234 313.322327 3186.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016276180 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_228.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276180 SCANS=2727 53.709881 1339.530029 54.12735 1125.349976 66.929077 1384.349976 76.510773 1477.900024 89.039009 1675.349976 92.546463 2259.840088 95.060928 10087.94043 96.064072 4587.560059 98.060783 2587.790039 99.044533 9752.799805 112.08728 8568.589844 113.090477 1667.98999 116.049896 2484.429932 116.070892 7619.930176 118.065437 3379.399902 134.060394 3134.379883 144.044418 45258.769531 144.081207 2676.149902 151.096298 1871.030029 162.054855 5429.290039 188.03421 197364.359375 206.438873 1741.219971 216.065475 144170.375 228.111404 1534.430054 234.076111 35461.429688 258.112183 4331.0 349.20166 1889.819946 349.242157 4205.790039 349.308044 13117.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016276182 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_228.mzML:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276182 SCANS=2728 50.245258 1070.449951 59.836079 1442.699951 63.943249 1226.219971 74.060623 2027.01001 78.529427 1349.170044 80.266769 1506.319946 84.081543 7309.47998 86.078903 1708.780029 91.054787 46368.480469 95.049728 19875.310547 95.060463 1632.050049 98.95623 2768.360107 103.054573 3526.870117 107.049751 2701.219971 109.065063 2895.340088 114.129204 1487.560059 116.966499 14401.75 118.065323 2827.840088 119.049408 116608.796875 121.065117 3672.939941 123.044273 170152.84375 129.138931 1973.329956 136.07576 518496.9375 137.059845 1887.420044 137.989319 2512.409912 139.982208 5515.870117 141.997787 4096.640137 144.065613 6899.950195 147.044098 77179.09375 150.501083 1510.76001 153.998245 6499.359863 165.054642 398303.5 169.991776 2442.399902 172.008301 189292.84375 173.988007 6726.859863 181.992294 3732.73999 182.081207 298560.25 186.024582 3174.570068 186.460495 1503.640015 186.995834 4308.450195 190.302689 1536.73999 197.040207 1769.630005 200.003281 167483.140625 223.019852 3160.850098 227.050644 4640.819824 237.123322 20492.880859 255.045074 8620.44043 255.133301 8053.649902 255.253815 1929.150024 278.139221 1845.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016276185 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_228.mzML:scan:3513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276185 SCANS=2729 50.553089 1620.0 55.055248 2585.98999 65.471313 2189.0 69.070618 4020.72998 72.045242 8699.919922 74.097298 17354.769531 81.070351 2113.280029 83.086067 2342.469971 86.09713 1917.390015 86.591949 1867.969971 88.112671 3797.860107 91.886726 2031.319946 95.086182 4638.25 100.076134 30676.529297 104.942093 2035.459961 128.107941 3158.26001 142.122879 7563.859863 144.339417 2285.909912 156.138382 5880.799805 161.242386 2041.449951 170.154526 5861.339844 184.16983 4967.040039 196.821075 2233.840088 198.18457 2585.850098 198.972839 2264.320068 215.173325 2538.909912 286.410278 2371.870117 308.293671 2547.969971 314.736389 2656.01001 336.325775 140391.890625 350.342346 9557.05957 679.593689 3429.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016276187 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_228.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276187 SCANS=2730 51.641129 1147.709961 59.68784 1094.170044 66.488899 1284.530029 70.065933 36326.519531 70.957527 1267.609985 74.024323 1724.410034 75.356133 1493.790039 76.763969 1085.209961 77.267723 1240.060059 84.081573 1303.199951 86.097099 1748.469971 90.05555 7646.810059 90.718971 1251.819946 91.230812 1223.689941 96.330994 1214.23999 109.947937 1342.920044 112.112869 1682.47998 116.070938 180550.390625 117.202744 1334.459961 118.086868 2186.459961 119.118042 1191.48999 122.026947 3151.090088 126.185738 1419.380005 129.138428 1503.410034 137.27269 1458.920044 138.706894 1365.97998 141.92775 1318.810059 148.370041 1334.630005 151.983551 3194.959961 160.468933 1414.930054 179.056961 1285.219971 273.001892 1396.530029 273.221313 1571.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016276189 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_228.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276189 SCANS=2731 54.388809 1105.290039 55.054951 4175.069824 55.097061 1218.060059 56.45118 1077.869995 56.965729 1438.969971 72.081543 68694.859375 74.024147 1343.170044 84.045151 1418.660034 84.081581 3380.449951 89.059982 1353.530029 100.075996 5870.709961 101.060188 18302.880859 102.055389 5001.859863 112.007309 1987.459961 112.039742 2196.850098 112.112381 11629.679688 116.070869 3466.850098 118.086517 147994.0 129.138794 11014.610352 130.085678 7226.509766 140.033752 5270.410156 158.044968 12728.740234 201.159637 12735.610352 206.015625 4406.830078 211.695709 1387.369995 224.025848 13432.830078 234.010941 2543.469971 275.244171 4699.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016276191 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_228.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276191 SCANS=2732 54.527191 1342.849976 55.533821 1287.160034 56.45681 1371.099976 58.502201 1416.930054 62.322021 1380.670044 67.593658 1275.660034 69.7948 1558.449951 72.081139 1760.099976 81.589951 1527.400024 84.081413 9667.849609 86.097137 11005.400391 86.714951 1478.52002 91.054787 36829.078125 95.049759 17201.880859 103.054909 3289.300049 107.04966 2945.800049 109.065361 2355.310059 118.065422 2932.02002 119.049431 85824.773438 119.072098 2006.0 121.065163 5132.390137 123.044243 130365.6875 126.688263 1703.829956 136.07576 432222.125 147.044098 59842.179688 147.112991 2592.040039 158.026337 4594.22998 164.070465 1799.52002 165.054657 381329.25 172.075714 5561.430176 173.071793 1761.859985 173.14003 2265.600098 176.037781 1921.079956 182.081223 393878.5 185.661392 1890.280029 186.020355 2811.860107 188.036957 3422.149902 200.070999 3945.860107 204.032242 4154.77002 204.148499 1876.040039 217.097244 2208.209961 232.024857 2932.649902 247.043777 3379.209961 289.120117 4997.890137 299.10379 3520.469971 317.115601 20391.619141 346.176422 3794.469971 363.202026 6205.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276193 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_228.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276193 SCANS=2733 58.721951 1544.900024 71.086311 36918.289062 73.028999 2720.969971 74.006271 5589.290039 74.024452 8311.370117 76.02198 1473.459961 78.135612 1379.699951 84.08065 1941.630005 88.040039 1912.219971 91.7006 1485.630005 91.740463 1750.98999 95.060387 2274.300049 99.080963 13470.580078 103.735283 1570.119995 120.011627 22763.169922 120.988228 2532.98999 120.995697 33679.550781 122.027206 41740.339844 124.112457 9888.599609 136.972198 2242.73999 151.983444 51975.640625 153.999039 16980.830078 156.137894 3829.679932 168.102554 9064.780273 171.063858 1815.319946 172.07901 9588.450195 177.999008 10266.879883 184.094849 1858.430054 186.112381 5461.660156 195.025375 10966.450195 209.082764 10152.679688 209.815048 1834.839966 210.073685 1936.209961 211.086548 1620.079956 212.089478 2250.850098 218.084457 292705.59375 220.100113 28975.490234 223.07933 1933.550049 223.098145 28115.050781 224.105865 45898.929688 225.089722 3806.72998 226.09227 10362.820312 226.171921 1621.859985 231.400635 1718.619995 234.102982 2300.389893 236.091766 4740.049805 237.099899 5725.509766 238.105331 14568.389648 240.084656 2473.51001 241.03093 93697.109375 248.089737 3297.610107 253.117188 2828.02002 254.100708 3018.969971 265.11673 5097.160156 266.099487 6634.700195 282.1185 3518.110107 283.126129 5055.330078 293.106781 5666.890137 293.13855 2284.370117 295.123047 2077.76001 303.095642 3375.649902 311.085236 7791.890137 311.121185 10165.269531 311.15155 4894.830078 321.10675 17735.720703 339.116699 407177.8125 339.179138 104391.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016276195 PEPMASS=475.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-valine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h8-9,11-12,14-15,23-24,26H,4-7,10,13,16-22H2,1-3H3,(H,29,31)(H,33,34)/b9-8-,12-11-,15-14-/t24-,26-/m0/s1 INCHIAUX=CEHLYJVUPWSFAQ-IUUQQDPLSA-N PUBMED=AP_228.mzML:scan:2468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276195 SCANS=2734 56.61319 1564.98999 63.658119 1580.060059 66.234367 1628.900024 72.045151 22973.640625 79.054817 2261.199951 81.070587 4802.149902 86.796951 1927.0 91.054993 3927.73999 93.070412 8530.339844 95.085709 8753.429688 100.076241 4097.029785 105.070419 11565.669922 107.086151 9548.360352 109.101418 3281.199951 114.091682 1973.300049 117.069763 2767.439941 119.085716 9276.419922 121.06427 2131.719971 121.101227 10440.419922 122.030724 1938.380005 123.081001 2290.050049 125.09613 2952.23999 128.10704 55345.910156 128.116074 3923.330078 130.988159 1920.880005 131.085464 8033.069824 133.10144 11703.0 135.116699 12428.05957 141.09549 1639.869995 142.122864 7054.859863 143.085815 4310.25 145.10141 14596.120117 147.116776 15405.950195 149.095551 2156.909912 149.132263 5271.390137 151.111679 2492.52002 154.122726 4444.709961 155.085403 4400.569824 156.138397 3516.459961 157.100739 13180.669922 159.116669 21208.240234 160.43338 1849.660034 161.132706 11909.730469 163.111633 7088.740234 168.137802 4700.120117 169.1008 2868.969971 170.108353 2037.939941 170.153244 3614.169922 171.116653 7411.700195 173.132446 6308.799805 175.111938 14591.0 175.148483 2012.73999 177.127716 11275.490234 181.100174 2176.669922 182.153671 4467.109863 183.117142 5949.310059 185.132477 5040.970215 187.148361 3628.47998 189.127411 7393.52002 191.143265 3085.879883 197.132355 8505.80957 199.148315 4948.910156 201.127411 4375.410156 201.163971 4134.470215 203.143555 2274.97998 208.16951 9919.330078 209.13237 5041.879883 211.148056 10877.360352 213.127396 2504.629883 213.163284 4578.779785 215.142517 3025.120117 217.15918 3043.110107 220.169495 8683.719727 222.184937 7000.839844 223.147247 3394.429932 224.200302 3214.820068 225.163116 5603.689941 227.143738 2494.830078 227.177231 2737.209961 229.159607 2557.419922 234.185654 3912.600098 236.201248 3472.689941 237.163177 4162.899902 239.142578 2923.929932 239.179779 3933.409912 241.158081 2857.889893 243.173401 2089.919922 247.149094 2140.639893 253.196472 2422.699951 260.201141 2219.52002 266.819794 2080.169922 275.179047 1932.170044 293.225922 10072.480469 302.248901 2118.790039 307.241364 4863.640137 311.235931 2282.709961 317.226776 7361.0 325.25296 3754.120117 335.236877 26179.910156 353.247681 10913.389648 368.294708 3765.560059 370.310638 4873.75 380.293762 27176.140625 398.25351 3380.370117 398.305756 50503.308594 416.315765 153527.53125 434.326263 384553.4375 475.354492 3973.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016276197 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(16-14(20)10(2)18)13(19)17-12(15(21)22)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=LDTIEVRZKOJJSJ-CABZTGNLSA-N PUBMED=AP_228.mzML:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276197 SCANS=2735 64.172218 1210.02002 73.100769 1216.060059 80.129494 1427.51001 125.784317 1373.199951 129.069885 2092.169922 130.065079 14305.799805 142.06488 3574.969971 144.080612 6444.25 154.06459 3688.610107 156.044601 2029.439941 156.080765 2402.090088 158.060059 55731.878906 158.096237 2498.389893 162.054596 3651.72998 170.060196 21070.5 172.061661 2552.459961 172.075623 37153.429688 174.054916 46142.769531 186.091049 12492.780273 194.91333 1566.160034 198.055405 6996.939941 200.070618 50859.289062 200.105804 6794.330078 216.064728 3187.47998 228.102066 3219.570068 230.081589 2681.469971 244.060547 4317.02002 262.070679 4262.169922 272.091675 41312.480469 290.102417 11401.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016276199 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_228.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276199 SCANS=2736 51.641129 1147.709961 59.68784 1094.170044 66.488899 1284.530029 70.065933 36326.519531 70.957527 1267.609985 74.024323 1724.410034 75.356133 1493.790039 76.763969 1085.209961 77.267723 1240.060059 84.081573 1303.199951 86.097099 1748.469971 90.05555 7646.810059 90.718971 1251.819946 91.230812 1223.689941 96.330994 1214.23999 109.947937 1342.920044 112.112869 1682.47998 116.070938 180550.390625 117.202744 1334.459961 118.086868 2186.459961 119.118042 1191.48999 122.026947 3151.090088 126.185738 1419.380005 129.138428 1503.410034 137.27269 1458.920044 138.706894 1365.97998 141.92775 1318.810059 148.370041 1334.630005 151.983551 3194.959961 160.468933 1414.930054 179.056961 1285.219971 273.001892 1396.530029 273.221313 1571.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016276202 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_228.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276202 SCANS=2737 55.018711 2506.969971 59.272758 1390.349976 87.03997 1596.369995 87.044693 18583.369141 90.977051 4150.470215 94.065804 2486.040039 94.409714 1540.030029 101.02346 1760.630005 106.065536 3946.040039 115.039207 14865.820312 115.075661 10105.790039 118.065666 2685.219971 120.044632 29978.240234 120.081169 1701.160034 121.064552 2434.550049 130.065231 60370.28125 130.586075 1348.640015 133.049469 2502.709961 138.091675 1926.119995 143.070312 77608.226562 144.044312 3438.26001 144.069855 2516.0 144.080765 30661.960938 144.091919 1744.959961 148.075623 132856.921875 154.064819 2860.27002 155.741577 1560.069946 158.059998 84767.578125 162.091217 94888.5625 172.0755 57331.488281 176.07074 3912.75 190.086166 117232.992188 190.781616 1537.869995 195.091553 1437.849976 200.051605 2757.27002 200.070526 70546.203125 218.081009 190054.921875 219.722626 1471.550049 234.961502 2070.350098 236.127914 8384.929688 236.164032 2648.879883 246.112625 5854.259766 281.205902 1702.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016276204 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)C(=N)N INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)19(14(16)17)5-3-4-9(15)12(21)18-10(7-24)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H3,16,17)(H,18,21)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=MYLAZJTZORNNLQ-UWVGGRQHSA-N PUBMED=AP_228.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276204 SCANS=2738 53.566341 1135.099976 64.228813 1311.01001 65.879898 1253.290039 66.68811 1442.619995 69.034302 10070.599609 70.701042 1192.170044 79.840843 1510.069946 80.368279 1402.630005 88.195007 1452.790039 98.06057 3677.120117 117.057701 1778.310059 124.45591 1494.290039 130.06514 9806.610352 132.081039 3873.139893 134.862961 1399.27002 143.072693 2135.139893 144.081253 6861.359863 155.070938 6201.97998 158.085464 1472.939941 158.097198 4361.180176 160.075714 88894.023438 167.072998 1709.099976 168.080338 10129.730469 177.102539 5534.339844 186.091431 83301.15625 224.104202 2210.889893 232.076782 3036.22998 242.11261 2387.22998 270.144562 3316.23999 303.668976 1567.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016276207 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_228.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276207 SCANS=2739 51.775768 1210.109985 55.234451 1253.300049 56.050381 53255.929688 60.105881 1336.099976 61.01152 31899.160156 69.20858 1468.130005 74.024483 3548.399902 74.060822 7859.069824 84.045059 2838.23999 84.081337 1925.02002 85.029099 3732.300049 86.097099 3613.209961 87.026917 13830.669922 96.044228 1617.630005 102.055367 48627.460938 104.053261 261578.78125 105.037132 2642.25 121.064796 1486.959961 124.086349 1875.0 133.031815 307328.4375 133.137207 1730.569946 138.102539 1955.579956 140.03392 4464.560059 150.058319 553930.75 152.101364 56067.988281 158.0448 6323.290039 168.058853 7750.549805 186.068726 8016.879883 217.318466 1771.089966 307.088318 2278.310059 307.16626 1587.050049 313.033264 1586.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016276210 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_228.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276210 SCANS=2740 53.101559 1388.280029 57.51968 1157.099976 64.648727 1461.079956 69.070686 4459.410156 84.044907 3797.25 86.097054 233416.1875 108.535133 1347.530029 109.226532 1320.689941 110.231049 1315.72998 112.039719 2400.969971 131.116394 1383.349976 132.102005 278766.21875 138.301086 1511.569946 140.034302 10467.709961 158.044739 23678.830078 283.647797 1385.800049 295.692413 1435.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016276213 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-valine_L-leucine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O5/c1-6-7-8-15-18-24(32)19-16-13-11-9-10-12-14-17-20-26(33)31-27(23(4)5)28(34)30-25(29(35)36)21-22(2)3/h13,16,22-25,27,32H,6-12,14-15,17-21H2,1-5H3,(H,30,34)(H,31,33)(H,35,36)/b16-13-/t24-,25+,27+/m1/s1 INCHIAUX=YJRMZZXXAMUDEM-QWESCKLRSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276213 SCANS=2741 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276215 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_205.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276215 SCANS=2742 58.055599 1223.959961 60.639992 1323.550049 65.039551 1517.290039 68.28434 1623.790039 74.060799 1584.219971 77.81488 1424.969971 80.945824 2920.860107 84.081444 4608.939941 87.157227 1353.22998 91.05484 53999.359375 95.049767 23687.449219 95.060371 1520.030029 95.623581 1641.420044 103.054672 3566.77002 107.049553 3184.860107 109.065598 2348.98999 112.112633 1931.569946 116.966583 14251.709961 118.06562 1856.25 119.049461 115649.132812 121.065147 4767.129883 123.044296 159406.296875 127.982361 1998.310059 131.192413 1601.829956 136.07579 519479.90625 137.05986 2063.580078 137.989304 2052.689941 139.98201 3469.97998 141.997925 5887.629883 144.06572 4700.430176 144.081451 1581.189941 147.044128 77263.421875 153.997879 4580.629883 159.294907 1665.430054 165.054718 396009.21875 172.008347 163811.765625 173.987762 5398.870117 181.991699 2328.26001 182.081253 290921.15625 186.023468 3520.469971 186.995453 3766.139893 200.003326 159159.921875 223.019302 5265.740234 227.050858 2888.75 237.122711 16681.570312 255.046326 7069.560059 255.131744 4777.009766 255.254227 4370.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016276217 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-serine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)29-25(22(3)5-2)26(32)28-23(21-30)27(33)34/h12-13,22-23,25,30H,4-11,14-21H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/b13-12-/t22-,23-,25-/m0/s1 INCHIAUX=NIEIQQWCXMXKKU-HOBRSIDBSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276217 SCANS=2743 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276219 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-serine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)29-25(22(3)5-2)26(32)28-23(21-30)27(33)34/h12-13,22-23,25,30H,4-11,14-21H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/b13-12-/t22-,23-,25-/m0/s1 INCHIAUX=NIEIQQWCXMXKKU-HOBRSIDBSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276219 SCANS=2744 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276222 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-serine_L-isoleucine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)30-25(23-32)28(34)31-27(29(35)36)24(3)5-2/h12-13,24-25,27,32H,4-11,14-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/b13-12-/t24-,25+,27-/m0/s1 INCHIAUX=DYLKMOQUGIJROK-KBQDQTHRSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276222 SCANS=2745 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276224 PEPMASS=439.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-leucine_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C25H46N2O4/c1-19(2)14-11-9-7-5-6-8-10-12-16-23(28)26-21(18-20(3)4)24(29)27-17-13-15-22(27)25(30)31/h19-22H,5-18H2,1-4H3,(H,26,28)(H,30,31)/t21-,22-/m0/s1 INCHIAUX=LSWAJARLZQPNLP-VXKWHMMOSA-N PUBMED=AP_205.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276224 SCANS=2746 53.95295 1256.01001 63.892971 1357.969971 71.023613 1534.5 72.045174 2300.76001 80.07061 1407.390015 81.070663 1918.0 82.710327 1685.180054 88.537422 1999.72998 93.070419 2807.26001 95.086166 3309.919922 105.070213 5069.990234 107.085907 5914.089844 109.101059 2030.109985 114.091553 9376.740234 119.085587 5655.890137 121.10099 2934.909912 131.085434 3154.0 133.101639 2529.850098 135.116669 2451.600098 143.085205 2244.76001 145.101425 7637.140137 147.116531 6789.549805 149.132629 2071.429932 154.12207 2140.310059 157.101303 6584.279785 159.117035 11162.360352 161.132111 3183.350098 171.116776 4153.830078 173.132843 4864.439941 175.147781 2929.959961 185.133041 3432.110107 187.148285 2431.070068 199.147949 33876.621094 201.163773 4327.709961 211.149429 2298.040039 213.163742 7452.589844 215.17897 4689.52002 216.174683 3758.23999 222.742706 2114.030029 225.163986 1991.329956 227.178711 5005.799805 239.179337 2551.73999 241.195297 1963.640015 253.194763 3915.629883 258.184692 4584.810059 274.215393 2414.97998 283.239563 3005.340088 309.257355 29665.369141 326.283813 4662.959961 349.403473 1705.290039 368.294769 113071.898438 386.304565 26536.449219 404.31546 2313.060059 422.325165 2996.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016276226 PEPMASS=495.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C28H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-22-19-20-25(30)27(33)29-24(23-31)28(34)35/h9-10,24-25,31H,2-8,11-23H2,1H3,(H,29,33)(H,34,35)/b10-9-/t24-,25-/m0/s1 INCHIAUX=ISPALWOBLFJVRU-PLKMIOEASA-N PUBMED=AP_205.mzML:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276226 SCANS=2747 50.56612 1419.73999 53.496021 1668.22998 87.549629 1552.949951 90.745361 1344.25 92.918663 1832.369995 95.587502 1619.650024 96.417633 1781.910034 98.06041 1962.76001 99.044594 8261.469727 100.076393 1658.829956 106.215103 1817.969971 107.085716 2232.300049 109.100937 2195.820068 110.060547 2205.090088 112.076111 37676.960938 121.101448 2135.929932 133.101471 2797.800049 145.100922 2518.439941 154.122284 8524.759766 157.1017 2503.439941 159.116699 3844.629883 187.148102 1734.040039 199.148483 9848.419922 211.147903 1967.709961 213.164856 2562.129883 216.910446 1984.579956 225.164169 4936.109863 253.194427 2671.51001 298.216492 2546.939941 307.244232 3892.580078 309.256866 7454.069824 324.230743 5246.649902 326.283478 2502.080078 358.776947 1907.699951 404.486633 2249.600098 406.310455 48460.21875 424.320282 29173.060547 442.331635 13552.780273 459.898376 1988.73999 460.342102 21562.060547 478.350464 2515.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276228 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=GHJAVEOAJPIQCK-ZHQVELSSSA-N PUBMED=AP_205.mzML:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276228 SCANS=2748 64.33828 1660.189941 69.034286 13094.290039 81.07048 2696.97998 86.06076 7179.450195 90.97731 5346.330078 93.070549 5212.209961 95.086052 3925.959961 98.060448 12345.30957 105.070457 5166.419922 107.08593 7062.350098 109.101532 4593.939941 112.075844 3635.639893 117.07045 2012.319946 119.085823 6894.47998 120.704422 1871.589966 121.101578 4993.810059 122.42334 1991.329956 123.117203 1776.859985 131.085693 5574.430176 133.101196 6236.279785 135.117065 4449.959961 138.091278 4072.679932 140.107208 15413.259766 143.085541 4320.649902 145.101395 9260.150391 147.117249 8610.639648 149.132233 2967.300049 157.10141 8476.5 159.116959 14163.599609 161.132767 5151.060059 171.116821 5982.970215 173.132919 8269.099609 175.148148 2064.649902 180.137497 3479.659912 185.133057 4586.5 187.148712 3766.540039 197.133011 2882.899902 199.148361 37743.539062 201.163284 4743.040039 213.163284 12407.839844 215.179626 6035.149902 220.934982 4034.25 227.179825 6668.029785 239.178604 2017.26001 241.19516 2868.389893 253.195557 4183.680176 271.207153 2189.860107 283.242462 3737.290039 284.200958 5450.790039 286.216125 2046.790039 288.922852 3677.830078 309.257416 46938.019531 319.266815 1988.310059 327.267456 2641.01001 394.310394 139336.671875 412.320618 30500.390625 430.330414 4564.240234 448.34198 3109.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016276230 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_205.mzML:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276230 SCANS=2749 58.182362 1111.890015 63.26458 1180.97998 65.385696 1054.790039 67.9217 1135.469971 70.065933 74943.359375 70.770737 1333.640015 72.081413 3202.350098 75.347069 1225.599976 82.411377 1382.930054 84.08139 2573.070068 86.097054 2844.26001 90.055717 6818.990234 91.05912 2246.860107 98.096916 2838.379883 112.11245 4848.22998 115.123016 2057.419922 116.070953 305733.0625 122.027107 2970.629883 127.122993 2501.0 129.138733 1827.079956 130.065125 12588.049805 138.102539 1928.790039 151.983734 1611.530029 152.549088 1533.079956 190.838638 1373.910034 194.923569 1271.550049 199.123062 3663.429932 204.016342 1508.099976 232.026657 2056.340088 264.706726 1476.97998 273.209473 2465.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016276232 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276232 SCANS=2750 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276234 PEPMASS=439.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-proline_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C25H46N2O4/c1-19(2)14-11-9-7-5-6-8-10-12-16-23(28)27-17-13-15-22(27)24(29)26-21(25(30)31)18-20(3)4/h19-22H,5-18H2,1-4H3,(H,26,29)(H,30,31)/t21-,22-/m0/s1 INCHIAUX=UXXKHBBURDSYGI-VXKWHMMOSA-N PUBMED=AP_205.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276234 SCANS=2751 53.95295 1256.01001 63.892971 1357.969971 71.023613 1534.5 72.045174 2300.76001 80.07061 1407.390015 81.070663 1918.0 82.710327 1685.180054 88.537422 1999.72998 93.070419 2807.26001 95.086166 3309.919922 105.070213 5069.990234 107.085907 5914.089844 109.101059 2030.109985 114.091553 9376.740234 119.085587 5655.890137 121.10099 2934.909912 131.085434 3154.0 133.101639 2529.850098 135.116669 2451.600098 143.085205 2244.76001 145.101425 7637.140137 147.116531 6789.549805 149.132629 2071.429932 154.12207 2140.310059 157.101303 6584.279785 159.117035 11162.360352 161.132111 3183.350098 171.116776 4153.830078 173.132843 4864.439941 175.147781 2929.959961 185.133041 3432.110107 187.148285 2431.070068 199.147949 33876.621094 201.163773 4327.709961 211.149429 2298.040039 213.163742 7452.589844 215.17897 4689.52002 216.174683 3758.23999 222.742706 2114.030029 225.163986 1991.329956 227.178711 5005.799805 239.179337 2551.73999 241.195297 1963.640015 253.194763 3915.629883 258.184692 4584.810059 274.215393 2414.97998 283.239563 3005.340088 309.257355 29665.369141 326.283813 4662.959961 349.403473 1705.290039 368.294769 113071.898438 386.304565 26536.449219 404.31546 2313.060059 422.325165 2996.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016276237 PEPMASS=465.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(30)28-23-26(31)29-22-19-20-24(29)27(32)33/h9-10,24H,2-8,11-23H2,1H3,(H,28,30)(H,32,33)/b10-9-/t24-/m0/s1 INCHIAUX=IREOIISGGOHDDP-DHSLYTQISA-N PUBMED=AP_205.mzML:scan:2869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276237 SCANS=2752 67.05484 3388.800049 69.030991 3067.790039 69.034348 41613.839844 79.054962 4149.950195 81.07058 12882.599609 86.0606 20929.109375 91.054733 5513.25 93.070374 11015.240234 95.086052 16711.669922 96.658089 2264.76001 97.101784 2507.919922 98.060539 27349.169922 105.070297 23327.189453 107.08593 29407.890625 109.101547 14991.879883 112.075829 4459.490234 116.070839 2652.610107 117.070328 5361.02002 117.171791 1700.079956 119.085793 19950.140625 121.101433 16076.549805 123.117027 5850.450195 129.070297 2056.909912 131.085571 13839.860352 133.101288 16055.910156 135.116852 10292.5 137.132309 2264.72998 138.091675 11635.490234 140.106949 47886.578125 142.07782 2117.560059 143.08548 15701.419922 145.101151 31168.169922 147.116821 24139.609375 149.132416 9766.379883 156.093674 2778.860107 157.101334 27601.550781 159.116852 47960.78125 161.132416 22828.460938 161.585327 2213.360107 162.673141 2089.110107 163.147659 3782.889893 166.121765 2846.590088 168.138184 2280.22998 169.100845 4233.879883 171.11676 20357.900391 173.132645 24310.949219 175.147797 11300.25 180.138336 8691.040039 183.117294 4498.620117 184.124451 3338.959961 185.13208 15156.660156 187.147751 12398.360352 189.163528 6692.790039 194.154663 2526.97998 197.132599 6745.660156 199.148148 133072.515625 201.163895 17150.269531 203.179489 4641.390137 211.148026 5842.959961 213.163666 41912.738281 215.179306 21132.109375 217.195557 2902.810059 220.169861 2641.580078 225.16362 6695.379883 227.179443 23065.310547 229.19429 2724.76001 234.186142 2554.840088 239.179031 9375.94043 241.194992 11902.919922 253.194077 13917.110352 255.210785 3215.699951 267.211761 7220.009766 272.201202 5476.669922 283.242432 17791.990234 284.200592 19748.880859 286.216888 8583.150391 298.216919 5867.810059 300.232056 9660.929688 309.257507 152439.390625 324.269012 4053.120117 327.267426 6906.459961 338.244659 2880.419922 340.262878 4337.589844 394.310425 423530.875 412.320984 84903.773438 430.330841 12169.0 448.341797 7567.129883 466.745209 1981.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276239 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-isoleucine_glycine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H48N2O5/c1-4-6-7-14-17-22(29)18-15-12-10-8-9-11-13-16-19-23(30)28-25(21(3)5-2)26(33)27-20-24(31)32/h12,15,21-22,25,29H,4-11,13-14,16-20H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/b15-12-/t21-,22+,25-/m0/s1 INCHIAUX=WERKNWXDFKYBKA-GOYSWPDXSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276239 SCANS=2753 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276241 PEPMASS=592.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-phenylalanine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(38)35-30(27-29-24-21-20-22-25-29)33(39)36-32(28(2)37)34(40)41/h20-22,24-25,28,30,32,37H,3-19,23,26-27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t28-,30+,32+/m1/s1 INCHIAUX=HQOASYHNWAFHEM-YUJJRVTMSA-N PUBMED=AP_205.mzML:scan:3091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276241 SCANS=2754 63.488079 1691.219971 81.070717 3114.850098 83.049919 8962.549805 90.942299 1924.640015 93.070534 3415.47998 95.086151 4880.859863 100.076408 6650.950195 105.070457 3583.98999 107.079529 1924.900024 107.086082 7700.339844 112.075867 5067.120117 117.071152 2315.879883 119.085823 5070.22998 121.101547 3964.459961 123.117317 2875.899902 131.085907 3061.540039 133.100906 2004.869995 143.085892 4684.470215 145.101807 6540.540039 147.117188 4159.950195 152.107941 2034.540039 154.122772 7189.549805 157.101807 8189.779785 159.11702 13246.860352 161.133148 5705.310059 171.117386 3535.050049 173.132843 4424.810059 175.148483 2902.949951 185.133102 4216.609863 199.148102 53274.941406 201.164597 5637.02002 203.406403 2009.98999 213.163605 10323.990234 215.180542 7169.490234 227.179733 4792.569824 229.785645 2356.419922 239.179901 2720.280029 253.196289 3197.870117 298.218353 5036.839844 300.232544 4087.550049 309.257202 31468.960938 314.24649 3001.570068 326.283691 13431.05957 408.325897 175072.171875 426.335938 18517.689453 426.387878 2621.159912 444.34729 5846.140137 459.205322 2311.040039 573.183228 2082.340088 591.809692 2326.310059 592.428162 23064.800781 618.630798 2725.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016276243 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,32)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=SVFFWULOSFRSLI-HEWLLZEPSA-N PUBMED=AP_205.mzML:scan:2915 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276243 SCANS=2755 55.055012 7896.100098 67.054993 7150.649902 67.229988 2335.72998 69.070747 13328.959961 70.065933 12504.230469 71.90596 2336.209961 76.540787 2931.76001 79.05471 8649.05957 81.070534 24036.980469 83.049637 7598.620117 83.086121 3833.01001 84.081177 3682.550049 91.054832 10651.69043 93.070557 24977.740234 95.085999 30593.369141 96.912041 2171.820068 98.096786 5557.029785 100.069908 4770.189941 100.076103 52817.460938 105.070221 36319.601562 107.085892 46395.96875 109.101662 26091.560547 110.096626 3415.610107 110.99321 2040.810059 112.075943 25964.429688 112.11248 11014.330078 113.230904 2525.399902 117.070213 9730.129883 119.085823 42503.519531 121.101311 31368.789062 123.116966 10906.139648 125.095459 2439.340088 126.09166 4695.189941 126.127861 6769.509766 129.069824 5788.009766 130.827591 3230.320068 131.085556 32709.119141 133.101303 34455.570312 135.116837 21717.310547 136.541473 2813.72998 141.070419 2289.72998 143.085754 31322.640625 145.090637 4433.879883 145.101288 67253.40625 147.11676 51900.210938 147.128021 3186.080078 149.132599 19109.080078 152.106949 12647.400391 152.143112 2730.72998 154.122604 92233.4375 155.085556 5656.740234 157.101151 57376.179688 157.113159 4139.310059 159.116837 96008.992188 161.132263 33660.460938 163.148224 10636.629883 169.100739 6870.169922 171.116592 45434.851562 173.132599 42538.878906 175.148224 18343.990234 177.163574 4142.75 183.117355 8828.150391 184.125488 3571.139893 185.132477 27816.910156 187.148499 24457.580078 189.16391 12903.75 191.179337 2702.949951 194.153946 6810.5 197.132355 17843.189453 199.148132 306859.875 201.163651 45277.449219 203.179749 7251.509766 208.169907 3273.110107 211.147583 12472.540039 213.163696 82903.59375 215.179352 41948.949219 216.174957 20020.679688 217.194824 3097.27002 218.187317 2675.639893 220.168976 4117.220215 225.163437 15349.299805 227.179245 37187.878906 229.19548 8480.709961 239.179199 23007.269531 241.194962 22807.189453 245.188324 2876.72998 246.184387 6049.589844 248.201111 4954.569824 253.194778 37455.800781 255.210602 8130.410156 262.217346 2756.73999 267.210846 12752.450195 281.226227 9779.480469 283.242004 28360.429688 286.216278 6951.439941 288.234894 3980.73999 298.216339 26264.019531 300.231506 16475.689453 302.247284 3442.280029 309.257355 302034.53125 312.233093 12441.950195 314.248749 13245.80957 324.267029 3167.949951 326.249054 4655.0 326.283875 78688.773438 327.267151 16544.689453 328.262726 4964.939941 344.298462 3127.290039 346.377563 2657.550049 354.278442 9210.650391 366.278778 6348.149902 408.325958 1182688.5 426.336365 204221.765625 444.347717 36740.710938 462.356476 20306.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016276245 PEPMASS=551.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C33H62N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30(36)34-31(28(3)5-2)32(37)35-27-24-25-29(35)33(38)39/h28-29,31H,4-27H2,1-3H3,(H,34,36)(H,38,39)/t28-,29+,31-/m1/s1 INCHIAUX=NUEOQLFDWPGPDE-ATNBEAFSSA-N PUBMED=AP_205.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276245 SCANS=2756 54.905762 1730.079956 71.435158 1624.920044 78.741287 1897.589966 82.27932 2061.429932 99.09169 1716.140015 99.882973 1716.0 105.07003 2180.310059 117.10685 1890.869995 133.102203 2237.179932 135.289352 1908.880005 144.138031 3053.409912 157.101791 2016.719971 159.116806 2308.340088 165.940811 1750.079956 198.18512 2385.070068 199.148651 6550.049805 201.163376 1969.630005 211.149445 2344.280029 213.164948 2475.199951 249.660583 1776.400024 309.25708 10638.830078 326.284515 4300.27002 452.387787 26739.029297 470.399445 5635.990234 576.177368 2101.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016276247 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_205.mzML:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276247 SCANS=2757 58.182362 1111.890015 63.26458 1180.97998 65.385696 1054.790039 67.9217 1135.469971 70.065933 74943.359375 70.770737 1333.640015 72.081413 3202.350098 75.347069 1225.599976 82.411377 1382.930054 84.08139 2573.070068 86.097054 2844.26001 90.055717 6818.990234 91.05912 2246.860107 98.096916 2838.379883 112.11245 4848.22998 115.123016 2057.419922 116.070953 305733.0625 122.027107 2970.629883 127.122993 2501.0 129.138733 1827.079956 130.065125 12588.049805 138.102539 1928.790039 151.983734 1611.530029 152.549088 1533.079956 190.838638 1373.910034 194.923569 1271.550049 199.123062 3663.429932 204.016342 1508.099976 232.026657 2056.340088 264.706726 1476.97998 273.209473 2465.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016276249 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-isoleucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)30-25(4)28(33)31-27(29(34)35)24(3)6-2/h13-14,24-25,27H,5-12,15-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b14-13-/t24-,25-,27-/m0/s1 INCHIAUX=GTRGFMJRZNZKLJ-UXHUQGNUSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276249 SCANS=2758 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276251 PEPMASS=567.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-glutamate_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H58N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(35)33-27(24-25-30(36)37)31(38)34-26-21-22-28(34)32(39)40/h27-28H,2-26H2,1H3,(H,33,35)(H,36,37)(H,39,40)/p-1/t27-,28-/m0/s1 INCHIAUX=LQNLSJNOKGNTOM-NSOVKSMOSA-M PUBMED=AP_205.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276251 SCANS=2759 55.981609 1814.369995 57.066078 1782.810059 64.858467 1985.01001 65.394791 1828.349976 69.070839 2568.159912 79.054718 5388.930176 81.070602 7753.27002 83.086342 3176.409912 90.055351 3323.639893 91.05484 3795.73999 93.070763 10664.879883 95.086327 11442.599609 99.648849 2141.350098 102.055382 39444.519531 105.070412 17762.679688 105.151207 2371.850098 107.085793 18104.269531 109.101517 9609.919922 116.071259 5696.689941 117.070267 2653.48999 119.085876 18576.0 121.101631 12935.179688 123.117203 5398.330078 131.086136 14779.990234 133.10144 17266.220703 135.116837 9394.879883 142.086578 17506.460938 143.085266 12167.139648 144.08107 3661.919922 144.102219 13536.360352 145.101212 29597.269531 147.116943 22594.869141 149.132431 6068.040039 151.981155 2170.73999 153.848785 2244.110107 156.102112 2601.01001 157.101242 17357.339844 159.116943 47392.21875 161.132706 16317.900391 163.14798 5370.740234 164.40918 2255.100098 169.101898 3212.090088 170.117798 5101.370117 171.116531 14811.969727 173.132477 25310.460938 175.148254 11292.929688 182.117691 4844.22998 185.132721 11416.19043 187.148514 15671.719727 189.163605 6761.839844 196.134766 3245.699951 197.132507 4964.290039 199.148178 199866.59375 201.164124 24403.689453 211.148926 3174.139893 213.163666 37738.949219 215.179413 23415.119141 225.16507 5368.609863 227.179245 23957.560547 229.194672 5260.720215 239.179611 8815.650391 241.195755 6321.810059 242.1539 49189.898438 244.170242 5888.25 248.602783 2741.75 253.195831 16252.150391 254.20578 2542.040039 255.211578 2972.129883 256.168396 4005.469971 267.210938 6244.52002 281.2276 3058.030029 283.24173 29381.140625 287.148254 2740.179932 288.194183 3887.219971 290.209747 3050.879883 309.257538 178754.921875 316.230377 2545.719971 352.263245 72269.976562 370.273926 9326.910156 383.293121 3201.919922 398.30542 300419.375 412.323608 2802.469971 416.315613 21081.029297 514.389221 5307.77002 540.91748 2970.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016276253 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-serine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H54N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h12-13,24-25,27,32H,4-11,14-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/b13-12-/t24-,25+,27-/m1/s1 INCHIAUX=NHOZXPYNNGCNMJ-OWUIDRKTSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276253 SCANS=2760 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276256 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-threonine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H20N2O6/c1-6(15)4-5-9(17)13-7(2)11(18)14-10(8(3)16)12(19)20/h7-8,10,16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8+,10-/m0/s1 INCHIAUX=KKSDURSKFBOEKY-XKSSXDPKSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276256 SCANS=2761 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276258 PEPMASS=551.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C33H62N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-31(36)34-29(27-28(2)3)32(37)35-26-23-24-30(35)33(38)39/h28-30H,4-27H2,1-3H3,(H,34,36)(H,38,39)/t29-,30-/m0/s1 INCHIAUX=JXMBZTRONKJIDA-KYJUHHDHSA-N PUBMED=AP_205.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276258 SCANS=2762 54.905762 1730.079956 71.435158 1624.920044 78.741287 1897.589966 82.27932 2061.429932 99.09169 1716.140015 99.882973 1716.0 105.07003 2180.310059 117.10685 1890.869995 133.102203 2237.179932 135.289352 1908.880005 144.138031 3053.409912 157.101791 2016.719971 159.116806 2308.340088 165.940811 1750.079956 198.18512 2385.070068 199.148651 6550.049805 201.163376 1969.630005 211.149445 2344.280029 213.164948 2475.199951 249.660583 1776.400024 309.25708 10638.830078 326.284515 4300.27002 452.387787 26739.029297 470.399445 5635.990234 576.177368 2101.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016276260 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_205.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276260 SCANS=2763 51.0242 2521.110107 52.114151 1600.140015 62.941608 1522.199951 68.198669 1648.119995 77.039291 4339.200195 79.055008 7304.97998 84.081688 2646.560059 90.845016 2194.100098 91.054581 10762.129883 93.070503 20381.910156 95.049583 8224.889648 95.206711 1847.790039 103.054657 108527.226562 105.04525 2522.5 107.049583 31570.75 119.073257 2433.070068 120.081047 2374755.0 131.04921 66711.75 131.059158 3259.219971 147.133331 2277.340088 148.076553 2089.169922 149.059799 62235.78125 164.919891 2439.350098 166.086273 1240080.5 181.627502 1965.069946 208.242401 1827.859985 211.142471 2026.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016276262 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_205.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276262 SCANS=2764 70.13224 1297.599976 80.923286 1416.089966 92.547569 2177.370117 110.893471 1650.01001 124.91082 1596.060059 129.409546 1501.119995 129.635361 1440.819946 160.075562 7847.009766 164.920059 1895.98999 188.068207 127028.226562 244.666107 1615.040039 274.615631 1700.719971 337.921356 1372.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016276264 PEPMASS=577.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C33H56N2O6/c1-4-5-6-13-16-27(36)17-14-11-9-7-8-10-12-15-18-31(38)34-29(24-26-19-21-28(37)22-20-26)32(39)35-30(33(40)41)23-25(2)3/h19-22,25,27,29-30,36-37H,4-18,23-24H2,1-3H3,(H,34,38)(H,35,39)(H,40,41)/t27?,29-,30-/m0/s1 INCHIAUX=YJGLWTAYEVFCEZ-CZDRNHJDSA-N PUBMED=AP_205.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276264 SCANS=2765 67.054893 2890.72998 79.010277 2041.400024 81.070457 4804.790039 83.08606 1981.199951 90.977493 2165.659912 93.07061 4581.959961 95.085861 4540.22998 99.044441 9362.980469 104.0709 7457.790039 105.070213 6348.819824 107.08577 8695.879883 109.101318 6656.620117 112.076027 21197.890625 112.111977 2587.540039 116.070702 9021.870117 117.070084 2182.649902 119.085739 6955.680176 121.101418 5334.259766 123.116814 2060.800049 131.085754 5898.120117 133.101196 7043.529785 135.116455 3504.060059 143.085342 6445.22998 145.101181 8417.299805 147.117142 9735.910156 149.132034 3488.850098 154.122284 7777.75 157.100693 12014.570312 158.117661 9448.0 159.116867 13377.230469 161.132202 7580.459961 171.116867 7689.72998 173.132538 6311.470215 175.147934 3202.919922 185.132431 7665.430176 187.148575 4220.779785 197.132538 5064.779785 199.148148 77186.578125 201.163727 10744.389648 211.149124 2985.209961 213.163727 15044.80957 215.179535 10093.240234 216.174927 3152.429932 218.190735 2392.409912 219.884171 2101.389893 225.163528 3027.719971 227.179031 7440.890137 239.178482 4078.560059 241.194305 3335.370117 253.19429 7535.379883 267.210236 3565.429932 283.240997 6528.169922 298.216827 3338.860107 302.210968 4255.220215 307.24118 4437.950195 309.257172 55956.550781 326.283752 18143.410156 406.310516 35017.78125 408.323761 7630.220215 412.320801 152964.46875 424.32074 29927.050781 430.331909 11865.370117 442.33136 3646.840088 448.342407 3021.659912 506.358459 4063.959961 524.374573 11898.830078 542.382996 8974.620117 563.916931 2224.72998 592.800232 2431.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016276266 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)36-31(27-29-22-24-30(38)25-23-29)34(40)37-32(35(41)42)26-28(2)3/h22-25,28,31-32,38H,4-21,26-27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=DJTURDMCSWSZGH-ACHIHNKUSA-N PUBMED=AP_205.mzML:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276266 SCANS=2766 66.814087 2131.040039 67.054916 8546.040039 69.07048 8221.820312 70.065697 8369.320312 72.081421 2268.570068 76.848846 2387.23999 79.055038 12209.169922 81.070648 21035.820312 83.085968 5622.330078 87.620377 1996.280029 88.112419 2593.610107 91.054764 9878.519531 93.07045 18189.699219 95.049553 7669.560059 95.086113 22252.779297 96.081451 14310.830078 97.065117 8007.509766 99.080833 4845.180176 107.085876 29808.0 109.101608 17188.820312 110.096313 3316.149902 112.07608 36985.570312 112.112282 8140.680176 116.107002 6360.790039 117.070091 7551.02002 119.085777 26766.470703 121.101341 25462.119141 123.116943 10583.150391 124.075974 12725.929688 129.069962 7012.22998 131.085709 21464.900391 133.101089 21089.269531 135.116837 15628.400391 137.095749 4425.580078 137.131836 3293.48999 138.090942 4185.609863 142.077759 4565.52002 143.085663 29773.75 144.093246 3385.540039 145.090591 4631.359863 145.101257 45446.988281 147.116867 34266.328125 149.132309 10019.400391 155.085892 5431.910156 157.101288 43415.421875 158.108353 3141.629883 159.116837 60481.359375 161.132401 24172.589844 163.148056 7758.680176 164.10704 5891.209961 166.12262 40219.25 168.371841 2489.23999 169.100937 9573.040039 170.153992 9087.080078 171.116714 35535.609375 173.132599 23513.480469 175.14798 10901.519531 177.43515 2592.060059 183.116608 9064.839844 184.125137 3347.350098 185.132614 21586.140625 187.148132 19384.839844 189.163284 8733.919922 197.13205 13026.780273 199.148148 325278.15625 201.163727 29975.169922 203.179413 3246.030029 206.153976 3952.050049 211.148285 9196.509766 213.163589 54926.710938 215.179245 30217.730469 216.175262 7047.660156 225.164322 11594.150391 227.17923 22579.439453 229.194305 6192.419922 232.208221 3121.550049 237.163895 3914.040039 239.179352 15875.509766 241.194824 10701.790039 246.185455 4456.089844 249.164276 2844.159912 253.194916 27815.890625 258.185364 3140.560059 265.193726 3214.580078 267.210663 8096.279785 281.226166 6600.100098 283.24234 19918.650391 298.215637 5080.609863 309.257599 172061.84375 310.216614 9070.480469 312.232178 7722.240234 314.246643 3922.139893 324.932556 2650.199951 326.247803 6717.419922 326.283752 66402.671875 344.297455 3000.48999 366.277771 3517.840088 420.326019 733229.375 424.357422 112091.523438 438.336853 48901.589844 438.391144 1533.329956 442.367371 4838.399902 456.345612 11708.650391 536.408264 12017.839844 554.418518 7330.490234 572.43042 4562.759766 587.254517 2817.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276268 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,31)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=IMCCSJVLDUKLAL-HEWLLZEPSA-N PUBMED=AP_205.mzML:scan:2915 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276268 SCANS=2767 55.055012 7896.100098 67.054993 7150.649902 67.229988 2335.72998 69.070747 13328.959961 70.065933 12504.230469 71.90596 2336.209961 76.540787 2931.76001 79.05471 8649.05957 81.070534 24036.980469 83.049637 7598.620117 83.086121 3833.01001 84.081177 3682.550049 91.054832 10651.69043 93.070557 24977.740234 95.085999 30593.369141 96.912041 2171.820068 98.096786 5557.029785 100.069908 4770.189941 100.076103 52817.460938 105.070221 36319.601562 107.085892 46395.96875 109.101662 26091.560547 110.096626 3415.610107 110.99321 2040.810059 112.075943 25964.429688 112.11248 11014.330078 113.230904 2525.399902 117.070213 9730.129883 119.085823 42503.519531 121.101311 31368.789062 123.116966 10906.139648 125.095459 2439.340088 126.09166 4695.189941 126.127861 6769.509766 129.069824 5788.009766 130.827591 3230.320068 131.085556 32709.119141 133.101303 34455.570312 135.116837 21717.310547 136.541473 2813.72998 141.070419 2289.72998 143.085754 31322.640625 145.090637 4433.879883 145.101288 67253.40625 147.11676 51900.210938 147.128021 3186.080078 149.132599 19109.080078 152.106949 12647.400391 152.143112 2730.72998 154.122604 92233.4375 155.085556 5656.740234 157.101151 57376.179688 157.113159 4139.310059 159.116837 96008.992188 161.132263 33660.460938 163.148224 10636.629883 169.100739 6870.169922 171.116592 45434.851562 173.132599 42538.878906 175.148224 18343.990234 177.163574 4142.75 183.117355 8828.150391 184.125488 3571.139893 185.132477 27816.910156 187.148499 24457.580078 189.16391 12903.75 191.179337 2702.949951 194.153946 6810.5 197.132355 17843.189453 199.148132 306859.875 201.163651 45277.449219 203.179749 7251.509766 208.169907 3273.110107 211.147583 12472.540039 213.163696 82903.59375 215.179352 41948.949219 216.174957 20020.679688 217.194824 3097.27002 218.187317 2675.639893 220.168976 4117.220215 225.163437 15349.299805 227.179245 37187.878906 229.19548 8480.709961 239.179199 23007.269531 241.194962 22807.189453 245.188324 2876.72998 246.184387 6049.589844 248.201111 4954.569824 253.194778 37455.800781 255.210602 8130.410156 262.217346 2756.73999 267.210846 12752.450195 281.226227 9779.480469 283.242004 28360.429688 286.216278 6951.439941 288.234894 3980.73999 298.216339 26264.019531 300.231506 16475.689453 302.247284 3442.280029 309.257355 302034.53125 312.233093 12441.950195 314.248749 13245.80957 324.267029 3167.949951 326.249054 4655.0 326.283875 78688.773438 327.267151 16544.689453 328.262726 4964.939941 344.298462 3127.290039 346.377563 2657.550049 354.278442 9210.650391 366.278778 6348.149902 408.325958 1182688.5 426.336365 204221.765625 444.347717 36740.710938 462.356476 20306.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016276270 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_205.mzML:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276270 SCANS=2768 58.182362 1111.890015 63.26458 1180.97998 65.385696 1054.790039 67.9217 1135.469971 70.065933 74943.359375 70.770737 1333.640015 72.081413 3202.350098 75.347069 1225.599976 82.411377 1382.930054 84.08139 2573.070068 86.097054 2844.26001 90.055717 6818.990234 91.05912 2246.860107 98.096916 2838.379883 112.11245 4848.22998 115.123016 2057.419922 116.070953 305733.0625 122.027107 2970.629883 127.122993 2501.0 129.138733 1827.079956 130.065125 12588.049805 138.102539 1928.790039 151.983734 1611.530029 152.549088 1533.079956 190.838638 1373.910034 194.923569 1271.550049 199.123062 3663.429932 204.016342 1508.099976 232.026657 2056.340088 264.706726 1476.97998 273.209473 2465.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016276272 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)31-23-20-21-25(31)28(33)30-27(29(34)35)24(3)5-2/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,33)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=AGFXZLIKMWXESV-ZHQVELSSSA-N PUBMED=AP_205.mzML:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276272 SCANS=2769 64.33828 1660.189941 69.034286 13094.290039 81.07048 2696.97998 86.06076 7179.450195 90.97731 5346.330078 93.070549 5212.209961 95.086052 3925.959961 98.060448 12345.30957 105.070457 5166.419922 107.08593 7062.350098 109.101532 4593.939941 112.075844 3635.639893 117.07045 2012.319946 119.085823 6894.47998 120.704422 1871.589966 121.101578 4993.810059 122.42334 1991.329956 123.117203 1776.859985 131.085693 5574.430176 133.101196 6236.279785 135.117065 4449.959961 138.091278 4072.679932 140.107208 15413.259766 143.085541 4320.649902 145.101395 9260.150391 147.117249 8610.639648 149.132233 2967.300049 157.10141 8476.5 159.116959 14163.599609 161.132767 5151.060059 171.116821 5982.970215 173.132919 8269.099609 175.148148 2064.649902 180.137497 3479.659912 185.133057 4586.5 187.148712 3766.540039 197.133011 2882.899902 199.148361 37743.539062 201.163284 4743.040039 213.163284 12407.839844 215.179626 6035.149902 220.934982 4034.25 227.179825 6668.029785 239.178604 2017.26001 241.19516 2868.389893 253.195557 4183.680176 271.207153 2189.860107 283.242462 3737.290039 284.200958 5450.790039 286.216125 2046.790039 288.922852 3677.830078 309.257416 46938.019531 319.266815 1988.310059 327.267456 2641.01001 394.310394 139336.671875 412.320618 30500.390625 430.330414 4564.240234 448.34198 3109.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016276274 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_205.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276274 SCANS=2770 58.06588 1868.75 60.056511 2013.819946 70.065987 9002.320312 71.813499 1090.369995 71.986023 1302.930054 72.081627 8266.769531 74.024467 2666.030029 79.713623 1168.410034 84.081383 6681.049805 88.03981 2413.820068 98.097099 7065.180176 102.055489 11671.030273 110.096733 3252.409912 114.055412 3719.76001 114.102943 5627.25 116.070961 15825.0 130.086395 14419.490234 131.12941 6498.22998 133.334869 1667.060059 142.086273 49909.601562 144.102036 25453.019531 153.101929 1765.75 157.965027 1426.689941 187.087967 1767.300049 187.144058 68438.59375 199.144562 8305.269531 213.159943 2113.399902 237.583359 2883.389893 241.359085 1566.780029 256.165314 4811.22998 259.154388 1852.560059 268.110229 1543.109985 302.138184 1729.75 302.207214 43494.019531 302.643646 2973.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016276276 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276276 SCANS=2771 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276278 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-proline_L-leucine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H54N2O5/c1-4-5-6-13-17-24(32)18-14-11-9-7-8-10-12-15-20-27(33)31-21-16-19-26(31)28(34)30-25(29(35)36)22-23(2)3/h23-26,32H,4-22H2,1-3H3,(H,30,34)(H,35,36)/t24?,25-,26-/m0/s1 INCHIAUX=NMWOUGKFFHJWMW-WIXBZOCESA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276278 SCANS=2772 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276280 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-27(24(5)7-2)28(33)31-26(23(3)4)29(34)35/h14-15,23-24,26-27H,6-13,16-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b15-14-/t24-,26-,27-/m0/s1 INCHIAUX=IKYLOMASEAXFDQ-WBZSHHFISA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276280 SCANS=2773 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276283 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-threonine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C26H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)27-21-24(31)28-25(22(2)29)26(32)33/h10-11,22,25,29H,3-9,12-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/b11-10-/t22-,25+/m1/s1 INCHIAUX=SSQPYFQQLNZFNJ-PKZIBHLFSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276283 SCANS=2774 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276285 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-isoleucine_L-tyrosine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(37)35-31(26(3)5-2)32(38)34-29(33(39)40)25-27-21-23-28(36)24-22-27/h21-24,26,29,31,36H,4-20,25H2,1-3H3,(H,34,38)(H,35,37)(H,39,40)/t26-,29-,31-/m0/s1 INCHIAUX=FOOYXQBLYWXPQF-CRFLUJQRSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276285 SCANS=2775 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276287 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-isoleucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C29H54N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-26(23(3)4)28(33)31-27(29(34)35)24(5)7-2/h14-15,23-24,26-27H,6-13,16-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b15-14-/t24-,26-,27-/m0/s1 INCHIAUX=SMLAJOULNDZTDP-WBZSHHFISA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276287 SCANS=2776 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276289 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-serine_L-alanine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-23(21-29)25(31)27-22(2)26(32)33/h10-11,22-23,29H,3-9,12-21H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/b11-10-/t22-,23+/m0/s1 INCHIAUX=TZAQSXYWPPSUEN-LTWOPQHMSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276289 SCANS=2777 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276291 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_D-serine_L-proline (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(30)27-22(21-29)25(31)28-20-17-18-23(28)26(32)33/h22-23,29H,2-21H2,1H3,(H,27,30)(H,32,33)/t22-,23+/m1/s1 INCHIAUX=CJQMGXVSBYMTQW-PKTZIBPZSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276291 SCANS=2778 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276293 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_205.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276293 SCANS=2779 58.055599 1223.959961 60.639992 1323.550049 65.039551 1517.290039 68.28434 1623.790039 74.060799 1584.219971 77.81488 1424.969971 80.945824 2920.860107 84.081444 4608.939941 87.157227 1353.22998 91.05484 53999.359375 95.049767 23687.449219 95.060371 1520.030029 95.623581 1641.420044 103.054672 3566.77002 107.049553 3184.860107 109.065598 2348.98999 112.112633 1931.569946 116.966583 14251.709961 118.06562 1856.25 119.049461 115649.132812 121.065147 4767.129883 123.044296 159406.296875 127.982361 1998.310059 131.192413 1601.829956 136.07579 519479.90625 137.05986 2063.580078 137.989304 2052.689941 139.98201 3469.97998 141.997925 5887.629883 144.06572 4700.430176 144.081451 1581.189941 147.044128 77263.421875 153.997879 4580.629883 159.294907 1665.430054 165.054718 396009.21875 172.008347 163811.765625 173.987762 5398.870117 181.991699 2328.26001 182.081253 290921.15625 186.023468 3520.469971 186.995453 3766.139893 200.003326 159159.921875 223.019302 5265.740234 227.050858 2888.75 237.122711 16681.570312 255.046326 7069.560059 255.131744 4777.009766 255.254227 4370.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016276295 PEPMASS=567.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-glutamate_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C32H58N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(35)33-27(31(37)38)24-25-30(36)34-26-21-22-28(34)32(39)40/h27-28H,2-26H2,1H3,(H,33,35)(H,37,38)(H,39,40)/p-1/t27-,28-/m0/s1 INCHIAUX=HCLVUGKDEMXMJD-NSOVKSMOSA-M PUBMED=AP_205.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276295 SCANS=2780 55.981609 1814.369995 57.066078 1782.810059 64.858467 1985.01001 65.394791 1828.349976 69.070839 2568.159912 79.054718 5388.930176 81.070602 7753.27002 83.086342 3176.409912 90.055351 3323.639893 91.05484 3795.73999 93.070763 10664.879883 95.086327 11442.599609 99.648849 2141.350098 102.055382 39444.519531 105.070412 17762.679688 105.151207 2371.850098 107.085793 18104.269531 109.101517 9609.919922 116.071259 5696.689941 117.070267 2653.48999 119.085876 18576.0 121.101631 12935.179688 123.117203 5398.330078 131.086136 14779.990234 133.10144 17266.220703 135.116837 9394.879883 142.086578 17506.460938 143.085266 12167.139648 144.08107 3661.919922 144.102219 13536.360352 145.101212 29597.269531 147.116943 22594.869141 149.132431 6068.040039 151.981155 2170.73999 153.848785 2244.110107 156.102112 2601.01001 157.101242 17357.339844 159.116943 47392.21875 161.132706 16317.900391 163.14798 5370.740234 164.40918 2255.100098 169.101898 3212.090088 170.117798 5101.370117 171.116531 14811.969727 173.132477 25310.460938 175.148254 11292.929688 182.117691 4844.22998 185.132721 11416.19043 187.148514 15671.719727 189.163605 6761.839844 196.134766 3245.699951 197.132507 4964.290039 199.148178 199866.59375 201.164124 24403.689453 211.148926 3174.139893 213.163666 37738.949219 215.179413 23415.119141 225.16507 5368.609863 227.179245 23957.560547 229.194672 5260.720215 239.179611 8815.650391 241.195755 6321.810059 242.1539 49189.898438 244.170242 5888.25 248.602783 2741.75 253.195831 16252.150391 254.20578 2542.040039 255.211578 2972.129883 256.168396 4005.469971 267.210938 6244.52002 281.2276 3058.030029 283.24173 29381.140625 287.148254 2740.179932 288.194183 3887.219971 290.209747 3050.879883 309.257538 178754.921875 316.230377 2545.719971 352.263245 72269.976562 370.273926 9326.910156 383.293121 3201.919922 398.30542 300419.375 412.323608 2802.469971 416.315613 21081.029297 514.389221 5307.77002 540.91748 2970.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016276297 PEPMASS=592.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-alanine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(38)35-28(2)33(39)36-31(34(40)41)27-29-23-25-30(37)26-24-29/h23-26,28,31,37H,3-22,27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t28-,31-/m0/s1 INCHIAUX=UNMLNGQXAMCZMX-IZEXYCQBSA-N PUBMED=AP_205.mzML:scan:3091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276297 SCANS=2781 63.488079 1691.219971 81.070717 3114.850098 83.049919 8962.549805 90.942299 1924.640015 93.070534 3415.47998 95.086151 4880.859863 100.076408 6650.950195 105.070457 3583.98999 107.079529 1924.900024 107.086082 7700.339844 112.075867 5067.120117 117.071152 2315.879883 119.085823 5070.22998 121.101547 3964.459961 123.117317 2875.899902 131.085907 3061.540039 133.100906 2004.869995 143.085892 4684.470215 145.101807 6540.540039 147.117188 4159.950195 152.107941 2034.540039 154.122772 7189.549805 157.101807 8189.779785 159.11702 13246.860352 161.133148 5705.310059 171.117386 3535.050049 173.132843 4424.810059 175.148483 2902.949951 185.133102 4216.609863 199.148102 53274.941406 201.164597 5637.02002 203.406403 2009.98999 213.163605 10323.990234 215.180542 7169.490234 227.179733 4792.569824 229.785645 2356.419922 239.179901 2720.280029 253.196289 3197.870117 298.218353 5036.839844 300.232544 4087.550049 309.257202 31468.960938 314.24649 3001.570068 326.283691 13431.05957 408.325897 175072.171875 426.335938 18517.689453 426.387878 2621.159912 444.34729 5846.140137 459.205322 2311.040039 573.183228 2082.340088 591.809692 2326.310059 592.428162 23064.800781 618.630798 2725.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016276300 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276300 SCANS=2782 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276302 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_205.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276302 SCANS=2783 58.06588 1868.75 60.056511 2013.819946 70.065987 9002.320312 71.813499 1090.369995 71.986023 1302.930054 72.081627 8266.769531 74.024467 2666.030029 79.713623 1168.410034 84.081383 6681.049805 88.03981 2413.820068 98.097099 7065.180176 102.055489 11671.030273 110.096733 3252.409912 114.055412 3719.76001 114.102943 5627.25 116.070961 15825.0 130.086395 14419.490234 131.12941 6498.22998 133.334869 1667.060059 142.086273 49909.601562 144.102036 25453.019531 153.101929 1765.75 157.965027 1426.689941 187.087967 1767.300049 187.144058 68438.59375 199.144562 8305.269531 213.159943 2113.399902 237.583359 2883.389893 241.359085 1566.780029 256.165314 4811.22998 259.154388 1852.560059 268.110229 1543.109985 302.138184 1729.75 302.207214 43494.019531 302.643646 2973.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016276304 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-threonine_L-proline (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(31)28-25(22(2)30)26(32)29-21-18-19-23(29)27(33)34/h22-23,25,30H,3-21H2,1-2H3,(H,28,31)(H,33,34)/t22-,23+,25+/m1/s1 INCHIAUX=PFWFCKWJIJQMSG-CUYJMHBOSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276304 SCANS=2784 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276306 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-threonine_L-proline (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(31)28-25(22(2)30)26(32)29-21-18-19-23(29)27(33)34/h22-23,25,30H,3-21H2,1-2H3,(H,28,31)(H,33,34)/t22-,23+,25+/m1/s1 INCHIAUX=PFWFCKWJIJQMSG-CUYJMHBOSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276306 SCANS=2785 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276308 PEPMASS=483.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-threonine_L-proline (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(31)28-25(22(2)30)26(32)29-21-18-19-23(29)27(33)34/h22-23,25,30H,3-21H2,1-2H3,(H,28,31)(H,33,34)/t22-,23+,25+/m1/s1 INCHIAUX=PFWFCKWJIJQMSG-CUYJMHBOSA-N PUBMED=AP_205.mzML:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276308 SCANS=2786 50.308319 1408.23999 93.070747 2040.5 95.086037 2510.899902 104.070831 3240.169922 105.070213 4434.620117 107.085999 3617.850098 116.071091 3847.52002 119.086182 2928.870117 119.989403 1788.839966 121.101479 3321.350098 131.085312 2755.820068 133.101639 2900.439941 145.101532 5517.22998 147.116241 3500.409912 149.742813 1792.51001 157.101273 3254.77002 158.11734 5869.779785 159.117172 8752.75 171.116638 2712.550049 173.131882 3128.879883 175.148056 1930.660034 185.131866 2192.820068 189.164322 2889.100098 196.265671 1984.199951 197.132538 2050.439941 199.147949 17656.730469 201.164322 4252.049805 213.163147 7470.959961 215.180405 4224.899902 232.932724 2253.409912 242.152145 2243.889893 253.19458 4148.029785 263.853027 1694.089966 283.241516 2654.25 302.21106 2341.669922 309.257141 26302.240234 326.283417 3630.23999 352.262848 3641.27002 394.310211 2532.040039 405.51889 1681.449951 412.320862 69908.820312 430.331543 25720.070312 448.342255 11001.650391 466.352539 6146.0 472.898499 1812.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016276310 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-isoleucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-23-26(32)30-27(28(33)34)24(3)5-2/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,27-/m0/s1 INCHIAUX=SCQYAFKBRUTQRS-UFZATIKXSA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276310 SCANS=2787 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276312 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_205.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276312 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276312 SCANS=2788 54.16613 1270.699951 56.67487 1213.689941 58.226669 1196.869995 63.468342 1175.959961 69.805458 1321.660034 78.842941 1454.130005 84.080963 1350.23999 86.097168 11864.589844 91.054939 3538.659912 92.547859 2073.110107 95.049583 2254.899902 108.648987 1556.160034 108.790947 1486.410034 112.112312 2849.310059 119.049423 10141.219727 123.044243 19045.449219 129.138657 1779.76001 132.102234 13856.709961 134.030624 1366.949951 136.075775 60457.648438 144.013641 5817.240234 144.997375 3425.449951 147.043808 7053.189941 165.040741 3178.959961 165.054657 53059.640625 182.0811 62529.988281 182.097275 3167.679932 183.676453 1516.48999 212.077148 1696.380005 232.231216 1513.469971 240.232346 4272.350098 250.646912 1494.119995 268.263672 1818.869995 313.323059 2225.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276314 PEPMASS=497.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-serine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)29-24(22-31)27(33)30-26(23(2)3)28(34)35/h11-12,23-24,26,31H,4-10,13-22H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)/b12-11-/t24-,26-/m0/s1 INCHIAUX=LODCSZRYAXCDMJ-JYLPGNDYSA-N PUBMED=AP_205.mzML:scan:2370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276314 SCANS=2789 51.502659 1467.630005 62.605862 1499.22998 85.1064 1811.170044 131.060959 1704.439941 150.713516 1690.030029 177.583206 1676.599976 199.148438 7027.759766 309.258514 7297.100098 412.320374 29437.599609 415.634705 1894.599976 430.331238 7717.850098 446.317749 2192.699951 448.398529 1854.390015 471.291809 2325.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016276316 PEPMASS=577.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H56N2O6/c1-4-6-7-14-17-27(36)18-15-12-10-8-9-11-13-16-19-30(38)34-29(24-26-20-22-28(37)23-21-26)32(39)35-31(33(40)41)25(3)5-2/h20-23,25,27,29,31,36-37H,4-19,24H2,1-3H3,(H,34,38)(H,35,39)(H,40,41)/t25-,27?,29-,31-/m0/s1 INCHIAUX=BQCSPPNFJYFRAP-DSRFZLBHSA-N PUBMED=AP_205.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276316 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276316 SCANS=2790 67.054893 2890.72998 79.010277 2041.400024 81.070457 4804.790039 83.08606 1981.199951 90.977493 2165.659912 93.07061 4581.959961 95.085861 4540.22998 99.044441 9362.980469 104.0709 7457.790039 105.070213 6348.819824 107.08577 8695.879883 109.101318 6656.620117 112.076027 21197.890625 112.111977 2587.540039 116.070702 9021.870117 117.070084 2182.649902 119.085739 6955.680176 121.101418 5334.259766 123.116814 2060.800049 131.085754 5898.120117 133.101196 7043.529785 135.116455 3504.060059 143.085342 6445.22998 145.101181 8417.299805 147.117142 9735.910156 149.132034 3488.850098 154.122284 7777.75 157.100693 12014.570312 158.117661 9448.0 159.116867 13377.230469 161.132202 7580.459961 171.116867 7689.72998 173.132538 6311.470215 175.147934 3202.919922 185.132431 7665.430176 187.148575 4220.779785 197.132538 5064.779785 199.148148 77186.578125 201.163727 10744.389648 211.149124 2985.209961 213.163727 15044.80957 215.179535 10093.240234 216.174927 3152.429932 218.190735 2392.409912 219.884171 2101.389893 225.163528 3027.719971 227.179031 7440.890137 239.178482 4078.560059 241.194305 3335.370117 253.19429 7535.379883 267.210236 3565.429932 283.240997 6528.169922 298.216827 3338.860107 302.210968 4255.220215 307.24118 4437.950195 309.257172 55956.550781 326.283752 18143.410156 406.310516 35017.78125 408.323761 7630.220215 412.320801 152964.46875 424.32074 29927.050781 430.331909 11865.370117 442.33136 3646.840088 448.342407 3021.659912 506.358459 4063.959961 524.374573 11898.830078 542.382996 8974.620117 563.916931 2224.72998 592.800232 2431.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016276319 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_205.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276319 SCANS=2791 51.0242 2521.110107 52.114151 1600.140015 62.941608 1522.199951 68.198669 1648.119995 77.039291 4339.200195 79.055008 7304.97998 84.081688 2646.560059 90.845016 2194.100098 91.054581 10762.129883 93.070503 20381.910156 95.049583 8224.889648 95.206711 1847.790039 103.054657 108527.226562 105.04525 2522.5 107.049583 31570.75 119.073257 2433.070068 120.081047 2374755.0 131.04921 66711.75 131.059158 3259.219971 147.133331 2277.340088 148.076553 2089.169922 149.059799 62235.78125 164.919891 2439.350098 166.086273 1240080.5 181.627502 1965.069946 208.242401 1827.859985 211.142471 2026.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016276321 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_205.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276321 SCANS=2792 70.13224 1297.599976 80.923286 1416.089966 92.547569 2177.370117 110.893471 1650.01001 124.91082 1596.060059 129.409546 1501.119995 129.635361 1440.819946 160.075562 7847.009766 164.920059 1895.98999 188.068207 127028.226562 244.666107 1615.040039 274.615631 1700.719971 337.921356 1372.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016276323 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=KFZIFCIAINBGCG-TWGOSUNFSA-N PUBMED=AP_205.mzML:scan:3084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276323 SCANS=2793 72.704178 1702.569946 76.553627 1762.23999 81.070702 3070.280029 83.049973 4857.310059 93.070389 2276.780029 100.075928 2303.169922 105.070511 3830.77002 107.086021 5675.939941 112.076057 6068.879883 113.072342 2151.959961 119.085709 5433.080078 131.085419 4801.930176 133.101364 4808.779785 135.116608 3521.149902 143.085617 3238.810059 145.101562 5198.200195 147.117004 4760.029785 154.122711 7022.740234 155.117905 3494.830078 157.101349 6342.350098 159.116547 12114.110352 161.132339 4907.5 166.123184 3817.879883 171.11673 3031.360107 173.132797 4445.549805 185.133621 2328.120117 199.14798 49998.929688 199.164719 3394.560059 201.165588 4215.109863 211.148499 2602.830078 213.163696 8436.280273 215.17984 4428.899902 241.194931 3117.870117 248.879486 2409.580078 253.194611 4634.410156 267.210968 2746.929932 269.871338 2095.969971 283.242798 2984.76001 309.25766 32025.900391 325.759613 2209.310059 326.284668 8889.980469 327.202698 3886.219971 408.325989 97923.578125 420.325897 56274.269531 426.337402 3494.699951 435.010193 2107.370117 438.337006 3631.320068 456.308014 3428.77002 497.749481 2103.709961 600.603149 2144.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016276325 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)36-32(27(2)3)33(39)35-30(34(40)41)26-28-22-24-29(37)25-23-28/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,39)(H,36,38)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=QJSDRDAJUGWKLF-TWGOSUNFSA-N PUBMED=AP_205.mzML:scan:3084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276325 SCANS=2794 72.704178 1702.569946 76.553627 1762.23999 81.070702 3070.280029 83.049973 4857.310059 93.070389 2276.780029 100.075928 2303.169922 105.070511 3830.77002 107.086021 5675.939941 112.076057 6068.879883 113.072342 2151.959961 119.085709 5433.080078 131.085419 4801.930176 133.101364 4808.779785 135.116608 3521.149902 143.085617 3238.810059 145.101562 5198.200195 147.117004 4760.029785 154.122711 7022.740234 155.117905 3494.830078 157.101349 6342.350098 159.116547 12114.110352 161.132339 4907.5 166.123184 3817.879883 171.11673 3031.360107 173.132797 4445.549805 185.133621 2328.120117 199.14798 49998.929688 199.164719 3394.560059 201.165588 4215.109863 211.148499 2602.830078 213.163696 8436.280273 215.17984 4428.899902 241.194931 3117.870117 248.879486 2409.580078 253.194611 4634.410156 267.210968 2746.929932 269.871338 2095.969971 283.242798 2984.76001 309.25766 32025.900391 325.759613 2209.310059 326.284668 8889.980469 327.202698 3886.219971 408.325989 97923.578125 420.325897 56274.269531 426.337402 3494.699951 435.010193 2107.370117 438.337006 3631.320068 456.308014 3428.77002 497.749481 2103.709961 600.603149 2144.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016276327 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)36-31(27-29-23-25-30(38)26-24-29)34(40)37-33(35(41)42)28(3)5-2/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=YJMVCTAXGIXUGC-APGVRMINSA-N PUBMED=AP_205.mzML:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276327 SCANS=2795 66.814087 2131.040039 67.054916 8546.040039 69.07048 8221.820312 70.065697 8369.320312 72.081421 2268.570068 76.848846 2387.23999 79.055038 12209.169922 81.070648 21035.820312 83.085968 5622.330078 87.620377 1996.280029 88.112419 2593.610107 91.054764 9878.519531 93.07045 18189.699219 95.049553 7669.560059 95.086113 22252.779297 96.081451 14310.830078 97.065117 8007.509766 99.080833 4845.180176 107.085876 29808.0 109.101608 17188.820312 110.096313 3316.149902 112.07608 36985.570312 112.112282 8140.680176 116.107002 6360.790039 117.070091 7551.02002 119.085777 26766.470703 121.101341 25462.119141 123.116943 10583.150391 124.075974 12725.929688 129.069962 7012.22998 131.085709 21464.900391 133.101089 21089.269531 135.116837 15628.400391 137.095749 4425.580078 137.131836 3293.48999 138.090942 4185.609863 142.077759 4565.52002 143.085663 29773.75 144.093246 3385.540039 145.090591 4631.359863 145.101257 45446.988281 147.116867 34266.328125 149.132309 10019.400391 155.085892 5431.910156 157.101288 43415.421875 158.108353 3141.629883 159.116837 60481.359375 161.132401 24172.589844 163.148056 7758.680176 164.10704 5891.209961 166.12262 40219.25 168.371841 2489.23999 169.100937 9573.040039 170.153992 9087.080078 171.116714 35535.609375 173.132599 23513.480469 175.14798 10901.519531 177.43515 2592.060059 183.116608 9064.839844 184.125137 3347.350098 185.132614 21586.140625 187.148132 19384.839844 189.163284 8733.919922 197.13205 13026.780273 199.148148 325278.15625 201.163727 29975.169922 203.179413 3246.030029 206.153976 3952.050049 211.148285 9196.509766 213.163589 54926.710938 215.179245 30217.730469 216.175262 7047.660156 225.164322 11594.150391 227.17923 22579.439453 229.194305 6192.419922 232.208221 3121.550049 237.163895 3914.040039 239.179352 15875.509766 241.194824 10701.790039 246.185455 4456.089844 249.164276 2844.159912 253.194916 27815.890625 258.185364 3140.560059 265.193726 3214.580078 267.210663 8096.279785 281.226166 6600.100098 283.24234 19918.650391 298.215637 5080.609863 309.257599 172061.84375 310.216614 9070.480469 312.232178 7722.240234 314.246643 3922.139893 324.932556 2650.199951 326.247803 6717.419922 326.283752 66402.671875 344.297455 3000.48999 366.277771 3517.840088 420.326019 733229.375 424.357422 112091.523438 438.336853 48901.589844 438.391144 1533.329956 442.367371 4838.399902 456.345612 11708.650391 536.408264 12017.839844 554.418518 7330.490234 572.43042 4562.759766 587.254517 2817.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276329 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-alanine_L-leucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-14-17-23(30)18-15-12-10-8-9-11-13-16-19-25(31)28-22(4)26(32)29-24(27(33)34)20-21(2)3/h12,15,21-24,30H,5-11,13-14,16-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b15-12-/t22-,23+,24-/m0/s1 INCHIAUX=CCXBROZUWJKMGI-BFYXDFKPSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276329 SCANS=2796 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276331 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-alanine_L-leucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-14-17-23(30)18-15-12-10-8-9-11-13-16-19-25(31)28-22(4)26(32)29-24(27(33)34)20-21(2)3/h12,15,21-24,30H,5-11,13-14,16-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b15-12-/t22-,23+,24-/m0/s1 INCHIAUX=CCXBROZUWJKMGI-BFYXDFKPSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276331 SCANS=2797 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276333 PEPMASS=483.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-alanine_L-leucine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-14-17-23(30)18-15-12-10-8-9-11-13-16-19-25(31)28-22(4)26(32)29-24(27(33)34)20-21(2)3/h12,15,21-24,30H,5-11,13-14,16-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b15-12-/t22-,23+,24-/m0/s1 INCHIAUX=CCXBROZUWJKMGI-BFYXDFKPSA-N PUBMED=AP_205.mzML:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276333 SCANS=2798 50.308319 1408.23999 93.070747 2040.5 95.086037 2510.899902 104.070831 3240.169922 105.070213 4434.620117 107.085999 3617.850098 116.071091 3847.52002 119.086182 2928.870117 119.989403 1788.839966 121.101479 3321.350098 131.085312 2755.820068 133.101639 2900.439941 145.101532 5517.22998 147.116241 3500.409912 149.742813 1792.51001 157.101273 3254.77002 158.11734 5869.779785 159.117172 8752.75 171.116638 2712.550049 173.131882 3128.879883 175.148056 1930.660034 185.131866 2192.820068 189.164322 2889.100098 196.265671 1984.199951 197.132538 2050.439941 199.147949 17656.730469 201.164322 4252.049805 213.163147 7470.959961 215.180405 4224.899902 232.932724 2253.409912 242.152145 2243.889893 253.19458 4148.029785 263.853027 1694.089966 283.241516 2654.25 302.21106 2341.669922 309.257141 26302.240234 326.283417 3630.23999 352.262848 3641.27002 394.310211 2532.040039 405.51889 1681.449951 412.320862 69908.820312 430.331543 25720.070312 448.342255 11001.650391 466.352539 6146.0 472.898499 1812.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016276335 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-leucine_L-proline (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-25(23-24(2)3)28(33)31-22-19-20-26(31)29(34)35/h24-26H,4-23H2,1-3H3,(H,30,32)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=UBJHRJKBFNEKNU-UIOOFZCWSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276335 SCANS=2799 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276338 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-threonine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(33)31-23-20-21-25(31)28(34)30-27(24(2)32)29(35)36/h24-25,27,32H,3-23H2,1-2H3,(H,30,34)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=JGDNMFNUDVLJJV-OBDYRVMHSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276338 SCANS=2800 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276340 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25(2)3)30(35)33-29(26(4)5)31(36)37/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=SEFJAYPXNVHQIB-MFGUWNJPSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276340 SCANS=2801 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276343 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25(2)3)30(35)33-29(26(4)5)31(36)37/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=SEFJAYPXNVHQIB-MFGUWNJPSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276343 SCANS=2802 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276346 PEPMASS=581.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C33H60N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(36)34-28(32(38)39)27-31(37)35-26-23-24-29(35)33(40)41/h28-29H,2-27H2,1H3,(H,34,36)(H,38,39)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=SBDFOLFXYSZJGS-VMPREFPWSA-N PUBMED=AP_205.mzML:scan:3097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276346 SCANS=2803 52.663361 1650.410034 55.055222 2966.300049 67.054863 2437.419922 70.065689 3589.280029 79.054604 4482.310059 80.076553 1974.76001 80.540627 1976.719971 81.070633 12846.139648 83.086143 3471.330078 87.044601 9875.94043 91.05481 6342.97998 93.070343 16496.710938 95.08606 16209.360352 104.071053 38349.929688 105.055054 4892.180176 105.070267 17560.970703 107.085938 23489.689453 107.725723 1967.199951 109.101547 10125.5 112.111992 3601.26001 113.450249 2445.850098 116.070999 41145.910156 117.070183 5735.919922 119.085701 20371.980469 121.101662 14020.870117 123.117249 6480.540039 128.062241 2660.120117 129.069778 2532.080078 130.086731 4584.870117 131.085632 14531.849609 133.101196 16590.619141 135.117249 12124.889648 137.132767 2117.939941 143.085587 17689.849609 145.101212 30074.830078 145.561996 2211.879883 147.116959 27830.5 149.132187 11231.75 156.102814 5337.290039 157.100952 27983.009766 158.106506 3423.689941 158.117813 37376.390625 159.103424 2924.52002 159.116745 48546.710938 159.129013 4148.859863 161.132492 16342.889648 163.148224 3651.379883 171.117218 17251.919922 173.132782 19323.910156 175.148254 8262.519531 181.827393 2387.459961 183.117004 4185.529785 185.132462 14386.719727 187.147446 10908.620117 189.164047 7849.470215 197.132172 8873.55957 198.149109 3743.570068 199.148132 215642.15625 201.163788 25275.349609 211.14827 5850.72998 213.163513 41808.511719 213.696915 2130.320068 215.179123 23986.640625 216.174744 13195.019531 218.190964 3772.179932 224.164963 2251.0 225.164139 7500.22998 227.179642 21194.589844 229.194794 3944.52002 239.179428 14818.129883 241.194855 9176.480469 253.195206 22288.289062 254.202271 2882.98999 255.2108 4405.52002 264.197998 2442.659912 267.21109 5719.649902 283.240875 15793.639648 290.211639 4504.049805 302.211395 13349.05957 304.227722 6108.330078 309.257416 163819.171875 318.24295 4671.189941 322.31015 3560.02002 326.284332 48275.871094 340.357697 14348.379883 344.293671 3528.98999 380.294006 9468.759766 396.421051 4094.22998 409.065857 2476.459961 412.320923 599409.25 430.33194 49228.519531 448.343292 18188.169922 479.333252 7457.080078 524.765747 2557.840088 528.404297 22501.349609 546.414612 6372.720215 551.702942 3135.080078 564.423889 5040.129883 581.398254 7209.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016276348 PEPMASS=439.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_glycine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C25H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)27-24(21(2)3)25(31)26-20-23(29)30/h11-12,21,24H,4-10,13-20H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)/b12-11-/t24-/m0/s1 INCHIAUX=DOUQEZJREVPQGI-IPYQYMIDSA-N PUBMED=AP_205.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276348 SCANS=2804 53.95295 1256.01001 63.892971 1357.969971 71.023613 1534.5 72.045174 2300.76001 80.07061 1407.390015 81.070663 1918.0 82.710327 1685.180054 88.537422 1999.72998 93.070419 2807.26001 95.086166 3309.919922 105.070213 5069.990234 107.085907 5914.089844 109.101059 2030.109985 114.091553 9376.740234 119.085587 5655.890137 121.10099 2934.909912 131.085434 3154.0 133.101639 2529.850098 135.116669 2451.600098 143.085205 2244.76001 145.101425 7637.140137 147.116531 6789.549805 149.132629 2071.429932 154.12207 2140.310059 157.101303 6584.279785 159.117035 11162.360352 161.132111 3183.350098 171.116776 4153.830078 173.132843 4864.439941 175.147781 2929.959961 185.133041 3432.110107 187.148285 2431.070068 199.147949 33876.621094 201.163773 4327.709961 211.149429 2298.040039 213.163742 7452.589844 215.17897 4689.52002 216.174683 3758.23999 222.742706 2114.030029 225.163986 1991.329956 227.178711 5005.799805 239.179337 2551.73999 241.195297 1963.640015 253.194763 3915.629883 258.184692 4584.810059 274.215393 2414.97998 283.239563 3005.340088 309.257355 29665.369141 326.283813 4662.959961 349.403473 1705.290039 368.294769 113071.898438 386.304565 26536.449219 404.31546 2313.060059 422.325165 2996.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016276350 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-threonine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(31)28-24(21(2)3)26(32)29-25(22(4)30)27(33)34/h12-13,21-22,24-25,30H,5-11,14-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b13-12-/t22-,24+,25+/m1/s1 INCHIAUX=INTRPXMPWFPSEQ-VMVDPXRQSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276350 SCANS=2805 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276353 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-threonine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(31)28-24(21(2)3)26(32)29-25(22(4)30)27(33)34/h12-13,21-22,24-25,30H,5-11,14-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b13-12-/t22-,24+,25+/m1/s1 INCHIAUX=INTRPXMPWFPSEQ-VMVDPXRQSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276353 SCANS=2806 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276355 PEPMASS=483.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(31)28-24(21(2)3)26(32)29-25(22(4)30)27(33)34/h12-13,21-22,24-25,30H,5-11,14-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b13-12-/t22-,24+,25+/m1/s1 INCHIAUX=INTRPXMPWFPSEQ-VMVDPXRQSA-N PUBMED=AP_205.mzML:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276355 SCANS=2807 50.308319 1408.23999 93.070747 2040.5 95.086037 2510.899902 104.070831 3240.169922 105.070213 4434.620117 107.085999 3617.850098 116.071091 3847.52002 119.086182 2928.870117 119.989403 1788.839966 121.101479 3321.350098 131.085312 2755.820068 133.101639 2900.439941 145.101532 5517.22998 147.116241 3500.409912 149.742813 1792.51001 157.101273 3254.77002 158.11734 5869.779785 159.117172 8752.75 171.116638 2712.550049 173.131882 3128.879883 175.148056 1930.660034 185.131866 2192.820068 189.164322 2889.100098 196.265671 1984.199951 197.132538 2050.439941 199.147949 17656.730469 201.164322 4252.049805 213.163147 7470.959961 215.180405 4224.899902 232.932724 2253.409912 242.152145 2243.889893 253.19458 4148.029785 263.853027 1694.089966 283.241516 2654.25 302.21106 2341.669922 309.257141 26302.240234 326.283417 3630.23999 352.262848 3641.27002 394.310211 2532.040039 405.51889 1681.449951 412.320862 69908.820312 430.331543 25720.070312 448.342255 11001.650391 466.352539 6146.0 472.898499 1812.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016276357 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+,29-/m1/s1 INCHIAUX=ZWYCOEOSFZTYGP-IUAQSZDVSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276357 SCANS=2808 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276359 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+,29-/m1/s1 INCHIAUX=ZWYCOEOSFZTYGP-IUAQSZDVSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276359 SCANS=2809 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276361 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_D-isoleucine_L-proline (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H54N2O5/c1-4-6-7-14-18-24(32)19-15-12-10-8-9-11-13-16-21-26(33)30-27(23(3)5-2)28(34)31-22-17-20-25(31)29(35)36/h23-25,27,32H,4-22H2,1-3H3,(H,30,33)(H,35,36)/t23-,24?,25+,27-/m1/s1 INCHIAUX=QQHMQWVLJMORGM-MKGCLCFSSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276361 SCANS=2810 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276363 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-25(23-24(2)3)28(33)31-22-19-20-26(31)29(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,32)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SFIIAWFBEYXQQA-MRMKNCAQSA-N PUBMED=AP_205.mzML:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276363 SCANS=2811 64.33828 1660.189941 69.034286 13094.290039 81.07048 2696.97998 86.06076 7179.450195 90.97731 5346.330078 93.070549 5212.209961 95.086052 3925.959961 98.060448 12345.30957 105.070457 5166.419922 107.08593 7062.350098 109.101532 4593.939941 112.075844 3635.639893 117.07045 2012.319946 119.085823 6894.47998 120.704422 1871.589966 121.101578 4993.810059 122.42334 1991.329956 123.117203 1776.859985 131.085693 5574.430176 133.101196 6236.279785 135.117065 4449.959961 138.091278 4072.679932 140.107208 15413.259766 143.085541 4320.649902 145.101395 9260.150391 147.117249 8610.639648 149.132233 2967.300049 157.10141 8476.5 159.116959 14163.599609 161.132767 5151.060059 171.116821 5982.970215 173.132919 8269.099609 175.148148 2064.649902 180.137497 3479.659912 185.133057 4586.5 187.148712 3766.540039 197.133011 2882.899902 199.148361 37743.539062 201.163284 4743.040039 213.163284 12407.839844 215.179626 6035.149902 220.934982 4034.25 227.179825 6668.029785 239.178604 2017.26001 241.19516 2868.389893 253.195557 4183.680176 271.207153 2189.860107 283.242462 3737.290039 284.200958 5450.790039 286.216125 2046.790039 288.922852 3677.830078 309.257416 46938.019531 319.266815 1988.310059 327.267456 2641.01001 394.310394 139336.671875 412.320618 30500.390625 430.330414 4564.240234 448.34198 3109.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016276365 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C26H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30)27-22(20-29)25(31)28-24(21(2)3)26(32)33/h11-12,21-22,24,29H,4-10,13-20H2,1-3H3,(H,27,30)(H,28,31)(H,32,33)/b12-11-/t22-,24+/m1/s1 INCHIAUX=AIOQWRFFYYQVEI-WAMGAZATSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276365 SCANS=2812 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276367 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-leucine_L-proline (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H54N2O5/c1-4-5-6-13-17-24(32)18-14-11-9-7-8-10-12-15-20-27(33)30-25(22-23(2)3)28(34)31-21-16-19-26(31)29(35)36/h23-26,32H,4-22H2,1-3H3,(H,30,33)(H,35,36)/t24?,25-,26-/m0/s1 INCHIAUX=UYEBWPJOLXOSKP-WIXBZOCESA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276367 SCANS=2813 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276370 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)27-22(2)25(31)28-23(21-29)26(32)33/h10-11,22-23,29H,3-9,12-21H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/b11-10-/t22-,23-/m0/s1 INCHIAUX=ZIYUOICMYSAZFX-NXDWNWMYSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276370 SCANS=2814 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276372 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m1/s1 INCHIAUX=AUAVPDRQCCQGBZ-OELXBGIFSA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276372 SCANS=2815 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276374 PEPMASS=495.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-serine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)29-24(23-31)27(33)30-22-19-20-25(30)28(34)35/h9-10,24-25,31H,2-8,11-23H2,1H3,(H,29,32)(H,34,35)/b10-9-/t24-,25-/m0/s1 INCHIAUX=IDXRWODEBRLUCJ-PLKMIOEASA-N PUBMED=AP_205.mzML:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276374 SCANS=2816 50.56612 1419.73999 53.496021 1668.22998 87.549629 1552.949951 90.745361 1344.25 92.918663 1832.369995 95.587502 1619.650024 96.417633 1781.910034 98.06041 1962.76001 99.044594 8261.469727 100.076393 1658.829956 106.215103 1817.969971 107.085716 2232.300049 109.100937 2195.820068 110.060547 2205.090088 112.076111 37676.960938 121.101448 2135.929932 133.101471 2797.800049 145.100922 2518.439941 154.122284 8524.759766 157.1017 2503.439941 159.116699 3844.629883 187.148102 1734.040039 199.148483 9848.419922 211.147903 1967.709961 213.164856 2562.129883 216.910446 1984.579956 225.164169 4936.109863 253.194427 2671.51001 298.216492 2546.939941 307.244232 3892.580078 309.256866 7454.069824 324.230743 5246.649902 326.283478 2502.080078 358.776947 1907.699951 404.486633 2249.600098 406.310455 48460.21875 424.320282 29173.060547 442.331635 13552.780273 459.898376 1988.73999 460.342102 21562.060547 478.350464 2515.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276376 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-isoleucine_L-valine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O5/c1-6-8-9-16-19-24(32)20-17-14-12-10-11-13-15-18-21-25(33)30-27(23(5)7-2)28(34)31-26(22(3)4)29(35)36/h14,17,22-24,26-27,32H,6-13,15-16,18-21H2,1-5H3,(H,30,33)(H,31,34)(H,35,36)/b17-14-/t23-,24+,26-,27-/m0/s1 INCHIAUX=MVNCVWAJRANIQK-ULNYESETSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276376 SCANS=2817 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276378 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-23(27(33)34)20-21-25(32)30-26(22(2)3)28(35)36/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/p-1/b12-11-/t23-,26-/m0/s1 INCHIAUX=MLHOGWCHSPWZNL-DZLQFSGCSA-M PUBMED=AP_205.mzML:scan:2931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276378 SCANS=2818 54.654869 1573.650024 61.240799 1722.869995 72.179733 1503.069946 72.926437 1553.839966 74.857597 1623.160034 75.780693 1789.680054 104.070808 1801.540039 145.10173 1933.359985 158.117661 2472.330078 173.13176 2193.370117 199.148361 14083.040039 201.164139 2328.669922 215.176636 1843.780029 243.203018 1816.839966 249.328339 2083.949951 253.194504 2198.629883 257.930023 1880.51001 309.259003 9107.389648 326.284576 2995.790039 375.211456 2012.609985 402.056732 2355.550049 412.320709 42608.71875 417.905426 2087.75 430.328461 4257.299805 448.346008 2132.100098 458.326691 6090.47998 476.340973 3494.889893 494.348236 2533.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016276380 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_205.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276380 SCANS=2819 54.16613 1270.699951 56.67487 1213.689941 58.226669 1196.869995 63.468342 1175.959961 69.805458 1321.660034 78.842941 1454.130005 84.080963 1350.23999 86.097168 11864.589844 91.054939 3538.659912 92.547859 2073.110107 95.049583 2254.899902 108.648987 1556.160034 108.790947 1486.410034 112.112312 2849.310059 119.049423 10141.219727 123.044243 19045.449219 129.138657 1779.76001 132.102234 13856.709961 134.030624 1366.949951 136.075775 60457.648438 144.013641 5817.240234 144.997375 3425.449951 147.043808 7053.189941 165.040741 3178.959961 165.054657 53059.640625 182.0811 62529.988281 182.097275 3167.679932 183.676453 1516.48999 212.077148 1696.380005 232.231216 1513.469971 240.232346 4272.350098 250.646912 1494.119995 268.263672 1818.869995 313.323059 2225.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276382 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-tyrosine_L-alanine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(37)35-30(32(38)34-27(2)33(39)40)26-28-22-24-29(36)25-23-28/h22-25,27,30,36H,3-21,26H2,1-2H3,(H,34,38)(H,35,37)(H,39,40)/t27-,30-/m0/s1 INCHIAUX=NABPJNVQJLSTRT-FIBWVYCGSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276382 SCANS=2820 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276384 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_205.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276384 SCANS=2821 51.63641 1526.410034 67.959846 1621.180054 77.039528 1973.469971 84.081497 14044.549805 86.097008 13463.169922 91.054817 55473.390625 95.049782 22660.810547 98.096863 3034.350098 103.054443 3253.97998 107.049812 5040.740234 109.064987 2765.23999 112.486511 1832.449951 119.049423 123340.921875 121.065178 6698.720215 123.044258 177638.359375 130.086731 2813.060059 132.102203 2398.570068 136.075729 599279.3125 137.05983 1648.73999 142.086456 3036.77002 147.044052 93504.546875 147.11264 5431.129883 160.075378 3724.320068 162.091644 2945.429932 165.054657 545847.4375 172.075058 12686.55957 173.139877 3627.52002 174.021317 1916.699951 176.036789 2712.159912 182.081192 572558.4375 188.036331 2199.090088 189.00621 1992.900024 189.102783 2981.090088 200.071014 6641.790039 204.031281 4882.629883 217.097092 4078.290039 231.356949 1854.27002 247.044983 2540.189941 289.120209 9201.599609 299.10495 4134.629883 317.115143 28003.320312 318.179474 2108.810059 335.13443 1785.630005 346.176819 15553.660156 363.203064 15723.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016276386 PEPMASS=581.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C33H60N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(36)34-28(27-31(37)38)32(39)35-26-23-24-29(35)33(40)41/h28-29H,2-27H2,1H3,(H,34,36)(H,37,38)(H,40,41)/p-1/t28-,29-/m0/s1 INCHIAUX=HLAQILRXAATDBW-VMPREFPWSA-M PUBMED=AP_205.mzML:scan:3097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276386 SCANS=2822 52.663361 1650.410034 55.055222 2966.300049 67.054863 2437.419922 70.065689 3589.280029 79.054604 4482.310059 80.076553 1974.76001 80.540627 1976.719971 81.070633 12846.139648 83.086143 3471.330078 87.044601 9875.94043 91.05481 6342.97998 93.070343 16496.710938 95.08606 16209.360352 104.071053 38349.929688 105.055054 4892.180176 105.070267 17560.970703 107.085938 23489.689453 107.725723 1967.199951 109.101547 10125.5 112.111992 3601.26001 113.450249 2445.850098 116.070999 41145.910156 117.070183 5735.919922 119.085701 20371.980469 121.101662 14020.870117 123.117249 6480.540039 128.062241 2660.120117 129.069778 2532.080078 130.086731 4584.870117 131.085632 14531.849609 133.101196 16590.619141 135.117249 12124.889648 137.132767 2117.939941 143.085587 17689.849609 145.101212 30074.830078 145.561996 2211.879883 147.116959 27830.5 149.132187 11231.75 156.102814 5337.290039 157.100952 27983.009766 158.106506 3423.689941 158.117813 37376.390625 159.103424 2924.52002 159.116745 48546.710938 159.129013 4148.859863 161.132492 16342.889648 163.148224 3651.379883 171.117218 17251.919922 173.132782 19323.910156 175.148254 8262.519531 181.827393 2387.459961 183.117004 4185.529785 185.132462 14386.719727 187.147446 10908.620117 189.164047 7849.470215 197.132172 8873.55957 198.149109 3743.570068 199.148132 215642.15625 201.163788 25275.349609 211.14827 5850.72998 213.163513 41808.511719 213.696915 2130.320068 215.179123 23986.640625 216.174744 13195.019531 218.190964 3772.179932 224.164963 2251.0 225.164139 7500.22998 227.179642 21194.589844 229.194794 3944.52002 239.179428 14818.129883 241.194855 9176.480469 253.195206 22288.289062 254.202271 2882.98999 255.2108 4405.52002 264.197998 2442.659912 267.21109 5719.649902 283.240875 15793.639648 290.211639 4504.049805 302.211395 13349.05957 304.227722 6108.330078 309.257416 163819.171875 318.24295 4671.189941 322.31015 3560.02002 326.284332 48275.871094 340.357697 14348.379883 344.293671 3528.98999 380.294006 9468.759766 396.421051 4094.22998 409.065857 2476.459961 412.320923 599409.25 430.33194 49228.519531 448.343292 18188.169922 479.333252 7457.080078 524.765747 2557.840088 528.404297 22501.349609 546.414612 6372.720215 551.702942 3135.080078 564.423889 5040.129883 581.398254 7209.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016276389 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_205.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276389 SCANS=2823 58.06588 1868.75 60.056511 2013.819946 70.065987 9002.320312 71.813499 1090.369995 71.986023 1302.930054 72.081627 8266.769531 74.024467 2666.030029 79.713623 1168.410034 84.081383 6681.049805 88.03981 2413.820068 98.097099 7065.180176 102.055489 11671.030273 110.096733 3252.409912 114.055412 3719.76001 114.102943 5627.25 116.070961 15825.0 130.086395 14419.490234 131.12941 6498.22998 133.334869 1667.060059 142.086273 49909.601562 144.102036 25453.019531 153.101929 1765.75 157.965027 1426.689941 187.087967 1767.300049 187.144058 68438.59375 199.144562 8305.269531 213.159943 2113.399902 237.583359 2883.389893 241.359085 1566.780029 256.165314 4811.22998 259.154388 1852.560059 268.110229 1543.109985 302.138184 1729.75 302.207214 43494.019531 302.643646 2973.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016276391 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-valine_L-isoleucine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C29H54N2O5/c1-6-8-9-16-19-24(32)20-17-14-12-10-11-13-15-18-21-25(33)30-26(22(3)4)28(34)31-27(29(35)36)23(5)7-2/h14,17,22-24,26-27,32H,6-13,15-16,18-21H2,1-5H3,(H,30,33)(H,31,34)(H,35,36)/b17-14-/t23-,24+,26-,27-/m0/s1 INCHIAUX=MFKCPRMLPYPKJE-ULNYESETSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276391 SCANS=2824 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276393 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_205.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276393 SCANS=2825 51.63641 1526.410034 67.959846 1621.180054 77.039528 1973.469971 84.081497 14044.549805 86.097008 13463.169922 91.054817 55473.390625 95.049782 22660.810547 98.096863 3034.350098 103.054443 3253.97998 107.049812 5040.740234 109.064987 2765.23999 112.486511 1832.449951 119.049423 123340.921875 121.065178 6698.720215 123.044258 177638.359375 130.086731 2813.060059 132.102203 2398.570068 136.075729 599279.3125 137.05983 1648.73999 142.086456 3036.77002 147.044052 93504.546875 147.11264 5431.129883 160.075378 3724.320068 162.091644 2945.429932 165.054657 545847.4375 172.075058 12686.55957 173.139877 3627.52002 174.021317 1916.699951 176.036789 2712.159912 182.081192 572558.4375 188.036331 2199.090088 189.00621 1992.900024 189.102783 2981.090088 200.071014 6641.790039 204.031281 4882.629883 217.097092 4078.290039 231.356949 1854.27002 247.044983 2540.189941 289.120209 9201.599609 299.10495 4134.629883 317.115143 28003.320312 318.179474 2108.810059 335.13443 1785.630005 346.176819 15553.660156 363.203064 15723.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016276395 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h26-28H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=IQEYOWMJZDJURJ-NSOVKSMOSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276395 SCANS=2826 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276397 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h26-28H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=IQEYOWMJZDJURJ-NSOVKSMOSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276397 SCANS=2827 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276399 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_205.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276399 SCANS=2828 52.051769 1277.170044 55.806252 1573.51001 77.039574 2714.679932 85.979263 1582.02002 91.054817 31511.220703 92.548203 2664.330078 93.070427 80686.648438 95.049599 12255.339844 103.054672 48123.449219 105.045059 4139.0 107.049347 3028.149902 110.831398 1580.439941 118.065041 3147.719971 119.049423 5088.870117 120.427307 1893.689941 121.065041 1099119.375 135.043793 4783.649902 146.060303 19602.039062 147.04451 5073.689941 149.096039 49132.820312 164.070526 456548.84375 165.054611 20892.970703 174.091034 2419.939941 192.101761 41718.601562 193.085953 130963.820312 198.186111 2077.060059 208.060364 87624.203125 226.07312 3498.800049 236.091614 805167.6875 254.101486 8267.679688 282.133972 18631.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016276401 PEPMASS=491.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C29H50N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-27(24(5)7-2)28(33)31-26(23(3)4)29(34)35/h11-12,14-15,17-18,23-24,26-27H,6-10,13,16,19-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b12-11-,15-14-,18-17-/t24-,26-,27-/m0/s1 INCHIAUX=BGPUYKXAFBOCRQ-KHGSZNELSA-N PUBMED=AP_205.mzML:scan:2889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276401 SCANS=2829 55.055019 2312.850098 67.054947 3676.669922 67.514778 1587.170044 68.91774 1716.170044 69.070633 5393.310059 70.065826 4214.27002 78.677071 1964.98999 79.054932 7404.490234 81.070686 12409.75 91.054649 6005.129883 93.070374 11368.209961 95.049988 4711.640137 95.086052 14926.209961 96.081253 7768.240234 96.264648 1696.25 97.065338 3809.280029 97.102173 1646.390015 105.070328 17752.160156 107.085953 21617.5 109.10157 13867.099609 112.07605 22768.289062 112.112358 4360.060059 112.871964 1871.719971 117.070312 2350.280029 119.085823 17159.699219 121.10144 12921.169922 123.117439 5173.890137 124.075653 10532.669922 131.08551 11106.799805 133.101532 14957.169922 135.11705 10179.0 137.096252 3594.0 138.091034 3227.399902 138.239563 2197.790039 142.078201 2144.75 143.085648 17415.130859 145.101196 24432.660156 147.116806 19063.130859 149.132355 8458.150391 155.085907 2366.189941 157.101303 21631.099609 159.116837 26500.0 161.132324 12984.429688 164.10788 3449.040039 166.122787 26025.570312 166.135834 3432.429932 169.101486 2901.639893 171.116547 17555.140625 173.131973 11137.669922 175.14798 6369.299805 183.117249 5523.47998 184.123672 2285.810059 185.132263 10159.950195 187.148758 10256.259766 189.16391 3790.709961 197.132828 8872.009766 199.148163 128110.671875 201.164047 14238.490234 211.148361 5791.490234 213.163727 26376.849609 215.179977 12710.639648 225.164017 5423.240234 227.178879 12289.370117 229.194504 3456.72998 232.169586 2041.51001 239.179138 5847.72998 241.194931 6791.540039 246.18399 3937.169922 253.195312 17424.109375 267.211456 4801.359863 281.226196 2938.929932 283.241425 9636.410156 309.257568 90796.476562 310.217834 2839.350098 312.232086 3968.280029 324.23111 2365.199951 325.812958 2390.830078 326.249573 3857.580078 326.284302 16823.009766 327.267517 3536.290039 356.328125 2449.179932 420.325958 344833.125 438.336456 57525.660156 456.349274 10634.860352 469.403809 2154.610107 474.357941 6652.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016276403 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-serine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H54N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)31-23-20-21-26(31)28(34)30-25(24-32)29(35)36/h25-26,32H,2-24H2,1H3,(H,30,34)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=RTTIYDMIXJVVGI-UIOOFZCWSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276403 SCANS=2830 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276406 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-threonine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C29H54N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(33)30-26(23(2)3)28(34)31-27(24(4)32)29(35)36/h12-13,23-24,26-27,32H,5-11,14-22H2,1-4H3,(H,30,33)(H,31,34)(H,35,36)/b13-12-/t24-,26+,27+/m1/s1 INCHIAUX=GPUIGKXMSLUHNE-BRPNFHHPSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276406 SCANS=2831 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276408 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-isoleucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=RYIQFUWFIFVRFQ-YCVJPRETSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276408 SCANS=2832 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276410 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-isoleucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=RYIQFUWFIFVRFQ-YCVJPRETSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276410 SCANS=2833 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276412 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_205.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276412 SCANS=2834 54.16613 1270.699951 56.67487 1213.689941 58.226669 1196.869995 63.468342 1175.959961 69.805458 1321.660034 78.842941 1454.130005 84.080963 1350.23999 86.097168 11864.589844 91.054939 3538.659912 92.547859 2073.110107 95.049583 2254.899902 108.648987 1556.160034 108.790947 1486.410034 112.112312 2849.310059 119.049423 10141.219727 123.044243 19045.449219 129.138657 1779.76001 132.102234 13856.709961 134.030624 1366.949951 136.075775 60457.648438 144.013641 5817.240234 144.997375 3425.449951 147.043808 7053.189941 165.040741 3178.959961 165.054657 53059.640625 182.0811 62529.988281 182.097275 3167.679932 183.676453 1516.48999 212.077148 1696.380005 232.231216 1513.469971 240.232346 4272.350098 250.646912 1494.119995 268.263672 1818.869995 313.323059 2225.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276414 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-alanine_L-proline (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H48N2O5/c1-3-4-5-12-16-22(29)17-13-10-8-6-7-9-11-14-19-24(30)27-21(2)25(31)28-20-15-18-23(28)26(32)33/h21-23,29H,3-20H2,1-2H3,(H,27,30)(H,32,33)/t21-,22?,23-/m0/s1 INCHIAUX=DGUZJBOENRUFKE-LIMDNCRJSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276414 SCANS=2835 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276416 PEPMASS=577.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_D-isoleucine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C33H56N2O6/c1-4-6-7-14-17-27(36)18-15-12-10-8-9-11-13-16-19-30(38)35-31(25(3)5-2)32(39)34-29(33(40)41)24-26-20-22-28(37)23-21-26/h20-23,25,27,29,31,36-37H,4-19,24H2,1-3H3,(H,34,39)(H,35,38)(H,40,41)/t25-,27?,29+,31-/m1/s1 INCHIAUX=YSSQTGHIICCKRB-BZXMUBJJSA-N PUBMED=AP_205.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276416 SCANS=2836 67.054893 2890.72998 79.010277 2041.400024 81.070457 4804.790039 83.08606 1981.199951 90.977493 2165.659912 93.07061 4581.959961 95.085861 4540.22998 99.044441 9362.980469 104.0709 7457.790039 105.070213 6348.819824 107.08577 8695.879883 109.101318 6656.620117 112.076027 21197.890625 112.111977 2587.540039 116.070702 9021.870117 117.070084 2182.649902 119.085739 6955.680176 121.101418 5334.259766 123.116814 2060.800049 131.085754 5898.120117 133.101196 7043.529785 135.116455 3504.060059 143.085342 6445.22998 145.101181 8417.299805 147.117142 9735.910156 149.132034 3488.850098 154.122284 7777.75 157.100693 12014.570312 158.117661 9448.0 159.116867 13377.230469 161.132202 7580.459961 171.116867 7689.72998 173.132538 6311.470215 175.147934 3202.919922 185.132431 7665.430176 187.148575 4220.779785 197.132538 5064.779785 199.148148 77186.578125 201.163727 10744.389648 211.149124 2985.209961 213.163727 15044.80957 215.179535 10093.240234 216.174927 3152.429932 218.190735 2392.409912 219.884171 2101.389893 225.163528 3027.719971 227.179031 7440.890137 239.178482 4078.560059 241.194305 3335.370117 253.19429 7535.379883 267.210236 3565.429932 283.240997 6528.169922 298.216827 3338.860107 302.210968 4255.220215 307.24118 4437.950195 309.257172 55956.550781 326.283752 18143.410156 406.310516 35017.78125 408.323761 7630.220215 412.320801 152964.46875 424.32074 29927.050781 430.331909 11865.370117 442.33136 3646.840088 448.342407 3021.659912 506.358459 4063.959961 524.374573 11898.830078 542.382996 8974.620117 563.916931 2224.72998 592.800232 2431.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016276418 PEPMASS=592.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-phenylalanine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H58N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-32(38)35-31(28-37)33(39)36-30(34(40)41)27-29-24-21-20-22-25-29/h20-22,24-25,30-31,37H,2-19,23,26-28H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=LWEAEJGGPXOMNU-CONSDPRKSA-N PUBMED=AP_205.mzML:scan:3091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276418 SCANS=2837 63.488079 1691.219971 81.070717 3114.850098 83.049919 8962.549805 90.942299 1924.640015 93.070534 3415.47998 95.086151 4880.859863 100.076408 6650.950195 105.070457 3583.98999 107.079529 1924.900024 107.086082 7700.339844 112.075867 5067.120117 117.071152 2315.879883 119.085823 5070.22998 121.101547 3964.459961 123.117317 2875.899902 131.085907 3061.540039 133.100906 2004.869995 143.085892 4684.470215 145.101807 6540.540039 147.117188 4159.950195 152.107941 2034.540039 154.122772 7189.549805 157.101807 8189.779785 159.11702 13246.860352 161.133148 5705.310059 171.117386 3535.050049 173.132843 4424.810059 175.148483 2902.949951 185.133102 4216.609863 199.148102 53274.941406 201.164597 5637.02002 203.406403 2009.98999 213.163605 10323.990234 215.180542 7169.490234 227.179733 4792.569824 229.785645 2356.419922 239.179901 2720.280029 253.196289 3197.870117 298.218353 5036.839844 300.232544 4087.550049 309.257202 31468.960938 314.24649 3001.570068 326.283691 13431.05957 408.325897 175072.171875 426.335938 18517.689453 426.387878 2621.159912 444.34729 5846.140137 459.205322 2311.040039 573.183228 2082.340088 591.809692 2326.310059 592.428162 23064.800781 618.630798 2725.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016276420 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C33H56N2O5/c1-4-5-6-16-21-28(36)22-17-11-9-7-8-10-12-18-23-31(37)34-29(25-27-19-14-13-15-20-27)32(38)35-30(33(39)40)24-26(2)3/h13-15,19-20,26,28-30,36H,4-12,16-18,21-25H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/t28?,29-,30-/m0/s1 INCHIAUX=FARIITUUOMLOHU-WYMOGZRNSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276420 SCANS=2838 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276423 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_205.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276423 SCANS=2839 51.63641 1526.410034 67.959846 1621.180054 77.039528 1973.469971 84.081497 14044.549805 86.097008 13463.169922 91.054817 55473.390625 95.049782 22660.810547 98.096863 3034.350098 103.054443 3253.97998 107.049812 5040.740234 109.064987 2765.23999 112.486511 1832.449951 119.049423 123340.921875 121.065178 6698.720215 123.044258 177638.359375 130.086731 2813.060059 132.102203 2398.570068 136.075729 599279.3125 137.05983 1648.73999 142.086456 3036.77002 147.044052 93504.546875 147.11264 5431.129883 160.075378 3724.320068 162.091644 2945.429932 165.054657 545847.4375 172.075058 12686.55957 173.139877 3627.52002 174.021317 1916.699951 176.036789 2712.159912 182.081192 572558.4375 188.036331 2199.090088 189.00621 1992.900024 189.102783 2981.090088 200.071014 6641.790039 204.031281 4882.629883 217.097092 4078.290039 231.356949 1854.27002 247.044983 2540.189941 289.120209 9201.599609 299.10495 4134.629883 317.115143 28003.320312 318.179474 2108.810059 335.13443 1785.630005 346.176819 15553.660156 363.203064 15723.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016276427 PEPMASS=581.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C33H60N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(36)34-28(27-31(37)38)32(39)35-26-23-24-29(35)33(40)41/h28-29H,2-27H2,1H3,(H,34,36)(H,37,38)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=HLAQILRXAATDBW-VMPREFPWSA-N PUBMED=AP_205.mzML:scan:3097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276427 SCANS=2840 52.663361 1650.410034 55.055222 2966.300049 67.054863 2437.419922 70.065689 3589.280029 79.054604 4482.310059 80.076553 1974.76001 80.540627 1976.719971 81.070633 12846.139648 83.086143 3471.330078 87.044601 9875.94043 91.05481 6342.97998 93.070343 16496.710938 95.08606 16209.360352 104.071053 38349.929688 105.055054 4892.180176 105.070267 17560.970703 107.085938 23489.689453 107.725723 1967.199951 109.101547 10125.5 112.111992 3601.26001 113.450249 2445.850098 116.070999 41145.910156 117.070183 5735.919922 119.085701 20371.980469 121.101662 14020.870117 123.117249 6480.540039 128.062241 2660.120117 129.069778 2532.080078 130.086731 4584.870117 131.085632 14531.849609 133.101196 16590.619141 135.117249 12124.889648 137.132767 2117.939941 143.085587 17689.849609 145.101212 30074.830078 145.561996 2211.879883 147.116959 27830.5 149.132187 11231.75 156.102814 5337.290039 157.100952 27983.009766 158.106506 3423.689941 158.117813 37376.390625 159.103424 2924.52002 159.116745 48546.710938 159.129013 4148.859863 161.132492 16342.889648 163.148224 3651.379883 171.117218 17251.919922 173.132782 19323.910156 175.148254 8262.519531 181.827393 2387.459961 183.117004 4185.529785 185.132462 14386.719727 187.147446 10908.620117 189.164047 7849.470215 197.132172 8873.55957 198.149109 3743.570068 199.148132 215642.15625 201.163788 25275.349609 211.14827 5850.72998 213.163513 41808.511719 213.696915 2130.320068 215.179123 23986.640625 216.174744 13195.019531 218.190964 3772.179932 224.164963 2251.0 225.164139 7500.22998 227.179642 21194.589844 229.194794 3944.52002 239.179428 14818.129883 241.194855 9176.480469 253.195206 22288.289062 254.202271 2882.98999 255.2108 4405.52002 264.197998 2442.659912 267.21109 5719.649902 283.240875 15793.639648 290.211639 4504.049805 302.211395 13349.05957 304.227722 6108.330078 309.257416 163819.171875 318.24295 4671.189941 322.31015 3560.02002 326.284332 48275.871094 340.357697 14348.379883 344.293671 3528.98999 380.294006 9468.759766 396.421051 4094.22998 409.065857 2476.459961 412.320923 599409.25 430.33194 49228.519531 448.343292 18188.169922 479.333252 7457.080078 524.765747 2557.840088 528.404297 22501.349609 546.414612 6372.720215 551.702942 3135.080078 564.423889 5040.129883 581.398254 7209.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016276429 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-isoleucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)31-23-20-21-25(31)28(33)30-27(29(34)35)24(3)5-2/h24-25,27H,4-23H2,1-3H3,(H,30,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=WTCTUTOCURGQKQ-KLJDGLGGSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276429 SCANS=2841 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276430 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C26H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30)28-24(21(2)3)25(31)27-22(20-29)26(32)33/h11-12,21-22,24,29H,4-10,13-20H2,1-3H3,(H,27,31)(H,28,30)(H,32,33)/b12-11-/t22-,24-/m0/s1 INCHIAUX=MMZUQMOWTRHSSG-VJABCOIJSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276430 SCANS=2842 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276432 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_D-serine_L-proline (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H54N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)30-25(24-32)28(34)31-23-20-21-26(31)29(35)36/h25-26,32H,2-24H2,1H3,(H,30,33)(H,35,36)/t25-,26+/m1/s1 INCHIAUX=PPXYTECIBPEINB-FTJBHMTQSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276432 SCANS=2843 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276434 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h13-14,22-23,25-26H,6-12,15-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b14-13-/t25-,26-/m0/s1 INCHIAUX=PYGFNZTYGAXAMI-RQHREDJOSA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276434 SCANS=2844 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276435 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_205.mzML:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276435 SCANS=2845 58.182362 1111.890015 63.26458 1180.97998 65.385696 1054.790039 67.9217 1135.469971 70.065933 74943.359375 70.770737 1333.640015 72.081413 3202.350098 75.347069 1225.599976 82.411377 1382.930054 84.08139 2573.070068 86.097054 2844.26001 90.055717 6818.990234 91.05912 2246.860107 98.096916 2838.379883 112.11245 4848.22998 115.123016 2057.419922 116.070953 305733.0625 122.027107 2970.629883 127.122993 2501.0 129.138733 1827.079956 130.065125 12588.049805 138.102539 1928.790039 151.983734 1611.530029 152.549088 1533.079956 190.838638 1373.910034 194.923569 1271.550049 199.123062 3663.429932 204.016342 1508.099976 232.026657 2056.340088 264.706726 1476.97998 273.209473 2465.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016276437 PEPMASS=495.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-valine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O5/c1-4-5-6-13-17-23(31)18-14-11-9-7-8-10-12-15-20-25(32)29-26(22(2)3)27(33)30-21-16-19-24(30)28(34)35/h11,14,22-24,26,31H,4-10,12-13,15-21H2,1-3H3,(H,29,32)(H,34,35)/b14-11-/t23-,24+,26+/m1/s1 INCHIAUX=RKKOKRUPLXZPOH-MPGXRRJPSA-N PUBMED=AP_205.mzML:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276437 SCANS=2846 50.56612 1419.73999 53.496021 1668.22998 87.549629 1552.949951 90.745361 1344.25 92.918663 1832.369995 95.587502 1619.650024 96.417633 1781.910034 98.06041 1962.76001 99.044594 8261.469727 100.076393 1658.829956 106.215103 1817.969971 107.085716 2232.300049 109.100937 2195.820068 110.060547 2205.090088 112.076111 37676.960938 121.101448 2135.929932 133.101471 2797.800049 145.100922 2518.439941 154.122284 8524.759766 157.1017 2503.439941 159.116699 3844.629883 187.148102 1734.040039 199.148483 9848.419922 211.147903 1967.709961 213.164856 2562.129883 216.910446 1984.579956 225.164169 4936.109863 253.194427 2671.51001 298.216492 2546.939941 307.244232 3892.580078 309.256866 7454.069824 324.230743 5246.649902 326.283478 2502.080078 358.776947 1907.699951 404.486633 2249.600098 406.310455 48460.21875 424.320282 29173.060547 442.331635 13552.780273 459.898376 1988.73999 460.342102 21562.060547 478.350464 2515.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276439 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-serine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H54N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)30-25(22-24(2)3)28(34)31-26(23-32)29(35)36/h11-12,24-26,32H,4-10,13-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/b12-11-/t25-,26-/m0/s1 INCHIAUX=IUNGRMGXESBJEY-MRMKNCAQSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276439 SCANS=2847 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276441 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_205.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276441 SCANS=2848 51.0242 2521.110107 52.114151 1600.140015 62.941608 1522.199951 68.198669 1648.119995 77.039291 4339.200195 79.055008 7304.97998 84.081688 2646.560059 90.845016 2194.100098 91.054581 10762.129883 93.070503 20381.910156 95.049583 8224.889648 95.206711 1847.790039 103.054657 108527.226562 105.04525 2522.5 107.049583 31570.75 119.073257 2433.070068 120.081047 2374755.0 131.04921 66711.75 131.059158 3259.219971 147.133331 2277.340088 148.076553 2089.169922 149.059799 62235.78125 164.919891 2439.350098 166.086273 1240080.5 181.627502 1965.069946 208.242401 1827.859985 211.142471 2026.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016276443 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_205.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276443 SCANS=2849 70.13224 1297.599976 80.923286 1416.089966 92.547569 2177.370117 110.893471 1650.01001 124.91082 1596.060059 129.409546 1501.119995 129.635361 1440.819946 160.075562 7847.009766 164.920059 1895.98999 188.068207 127028.226562 244.666107 1615.040039 274.615631 1700.719971 337.921356 1372.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016276445 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-glutamate (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)30-26(22(2)3)27(34)29-23(28(35)36)20-21-25(32)33/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/p-2/b12-11-/t23-,26-/m0/s1 INCHIAUX=ACRCVHFQGKTOSI-DZLQFSGCSA-L PUBMED=AP_205.mzML:scan:2931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276445 SCANS=2850 54.654869 1573.650024 61.240799 1722.869995 72.179733 1503.069946 72.926437 1553.839966 74.857597 1623.160034 75.780693 1789.680054 104.070808 1801.540039 145.10173 1933.359985 158.117661 2472.330078 173.13176 2193.370117 199.148361 14083.040039 201.164139 2328.669922 215.176636 1843.780029 243.203018 1816.839966 249.328339 2083.949951 253.194504 2198.629883 257.930023 1880.51001 309.259003 9107.389648 326.284576 2995.790039 375.211456 2012.609985 402.056732 2355.550049 412.320709 42608.71875 417.905426 2087.75 430.328461 4257.299805 448.346008 2132.100098 458.326691 6090.47998 476.340973 3494.889893 494.348236 2533.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016276447 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=UGNJXLUXOQKEJL-OGARUXHRSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276447 SCANS=2851 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276449 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=UGNJXLUXOQKEJL-OGARUXHRSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276449 SCANS=2852 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276451 PEPMASS=491.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H50N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)30-25(22-23(2)3)28(33)31-27(24(4)5)29(34)35/h10-11,13-14,16-17,23-25,27H,6-9,12,15,18-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b11-10-,14-13-,17-16-/t25-,27-/m0/s1 INCHIAUX=PFGCNGFEXAVJKY-GCHGEGNUSA-N PUBMED=AP_205.mzML:scan:2889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276451 SCANS=2853 55.055019 2312.850098 67.054947 3676.669922 67.514778 1587.170044 68.91774 1716.170044 69.070633 5393.310059 70.065826 4214.27002 78.677071 1964.98999 79.054932 7404.490234 81.070686 12409.75 91.054649 6005.129883 93.070374 11368.209961 95.049988 4711.640137 95.086052 14926.209961 96.081253 7768.240234 96.264648 1696.25 97.065338 3809.280029 97.102173 1646.390015 105.070328 17752.160156 107.085953 21617.5 109.10157 13867.099609 112.07605 22768.289062 112.112358 4360.060059 112.871964 1871.719971 117.070312 2350.280029 119.085823 17159.699219 121.10144 12921.169922 123.117439 5173.890137 124.075653 10532.669922 131.08551 11106.799805 133.101532 14957.169922 135.11705 10179.0 137.096252 3594.0 138.091034 3227.399902 138.239563 2197.790039 142.078201 2144.75 143.085648 17415.130859 145.101196 24432.660156 147.116806 19063.130859 149.132355 8458.150391 155.085907 2366.189941 157.101303 21631.099609 159.116837 26500.0 161.132324 12984.429688 164.10788 3449.040039 166.122787 26025.570312 166.135834 3432.429932 169.101486 2901.639893 171.116547 17555.140625 173.131973 11137.669922 175.14798 6369.299805 183.117249 5523.47998 184.123672 2285.810059 185.132263 10159.950195 187.148758 10256.259766 189.16391 3790.709961 197.132828 8872.009766 199.148163 128110.671875 201.164047 14238.490234 211.148361 5791.490234 213.163727 26376.849609 215.179977 12710.639648 225.164017 5423.240234 227.178879 12289.370117 229.194504 3456.72998 232.169586 2041.51001 239.179138 5847.72998 241.194931 6791.540039 246.18399 3937.169922 253.195312 17424.109375 267.211456 4801.359863 281.226196 2938.929932 283.241425 9636.410156 309.257568 90796.476562 310.217834 2839.350098 312.232086 3968.280029 324.23111 2365.199951 325.812958 2390.830078 326.249573 3857.580078 326.284302 16823.009766 327.267517 3536.290039 356.328125 2449.179932 420.325958 344833.125 438.336456 57525.660156 456.349274 10634.860352 469.403809 2154.610107 474.357941 6652.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016276453 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28+,29-/m1/s1 INCHIAUX=UGNJXLUXOQKEJL-ZNKHYAJZSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276453 SCANS=2854 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276455 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28+,29-/m1/s1 INCHIAUX=UGNJXLUXOQKEJL-ZNKHYAJZSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276455 SCANS=2855 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276457 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,31)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=HGYZFKYJVONTAL-JYLPGNDYSA-N PUBMED=AP_205.mzML:scan:2915 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276457 SCANS=2856 55.055012 7896.100098 67.054993 7150.649902 67.229988 2335.72998 69.070747 13328.959961 70.065933 12504.230469 71.90596 2336.209961 76.540787 2931.76001 79.05471 8649.05957 81.070534 24036.980469 83.049637 7598.620117 83.086121 3833.01001 84.081177 3682.550049 91.054832 10651.69043 93.070557 24977.740234 95.085999 30593.369141 96.912041 2171.820068 98.096786 5557.029785 100.069908 4770.189941 100.076103 52817.460938 105.070221 36319.601562 107.085892 46395.96875 109.101662 26091.560547 110.096626 3415.610107 110.99321 2040.810059 112.075943 25964.429688 112.11248 11014.330078 113.230904 2525.399902 117.070213 9730.129883 119.085823 42503.519531 121.101311 31368.789062 123.116966 10906.139648 125.095459 2439.340088 126.09166 4695.189941 126.127861 6769.509766 129.069824 5788.009766 130.827591 3230.320068 131.085556 32709.119141 133.101303 34455.570312 135.116837 21717.310547 136.541473 2813.72998 141.070419 2289.72998 143.085754 31322.640625 145.090637 4433.879883 145.101288 67253.40625 147.11676 51900.210938 147.128021 3186.080078 149.132599 19109.080078 152.106949 12647.400391 152.143112 2730.72998 154.122604 92233.4375 155.085556 5656.740234 157.101151 57376.179688 157.113159 4139.310059 159.116837 96008.992188 161.132263 33660.460938 163.148224 10636.629883 169.100739 6870.169922 171.116592 45434.851562 173.132599 42538.878906 175.148224 18343.990234 177.163574 4142.75 183.117355 8828.150391 184.125488 3571.139893 185.132477 27816.910156 187.148499 24457.580078 189.16391 12903.75 191.179337 2702.949951 194.153946 6810.5 197.132355 17843.189453 199.148132 306859.875 201.163651 45277.449219 203.179749 7251.509766 208.169907 3273.110107 211.147583 12472.540039 213.163696 82903.59375 215.179352 41948.949219 216.174957 20020.679688 217.194824 3097.27002 218.187317 2675.639893 220.168976 4117.220215 225.163437 15349.299805 227.179245 37187.878906 229.19548 8480.709961 239.179199 23007.269531 241.194962 22807.189453 245.188324 2876.72998 246.184387 6049.589844 248.201111 4954.569824 253.194778 37455.800781 255.210602 8130.410156 262.217346 2756.73999 267.210846 12752.450195 281.226227 9779.480469 283.242004 28360.429688 286.216278 6951.439941 288.234894 3980.73999 298.216339 26264.019531 300.231506 16475.689453 302.247284 3442.280029 309.257355 302034.53125 312.233093 12441.950195 314.248749 13245.80957 324.267029 3167.949951 326.249054 4655.0 326.283875 78688.773438 327.267151 16544.689453 328.262726 4964.939941 344.298462 3127.290039 346.377563 2657.550049 354.278442 9210.650391 366.278778 6348.149902 408.325958 1182688.5 426.336365 204221.765625 444.347717 36740.710938 462.356476 20306.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016276459 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-alanine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C29H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(32)31-24-21-22-26(31)28(33)30-25(2)29(34)35/h25-26H,3-24H2,1-2H3,(H,30,33)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=FIHDEXGCAPJQCS-UIOOFZCWSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276459 SCANS=2857 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276461 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-threonine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h11-12,22-23,25,30H,4-10,13-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b12-11-/t22-,23+,25-/m0/s1 INCHIAUX=RBYSCKOXQXENRW-VMJRHTHTSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276461 SCANS=2858 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276462 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-threonine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)28-22(2)26(32)29-25(23(3)30)27(33)34/h11-12,22-23,25,30H,4-10,13-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b12-11-/t22-,23+,25-/m0/s1 INCHIAUX=RBYSCKOXQXENRW-VMJRHTHTSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276462 SCANS=2859 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276464 PEPMASS=495.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-proline_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O5/c1-2-3-4-11-16-23(31)17-12-9-7-5-6-8-10-13-20-26(32)29-21-14-18-24(29)27(33)30-22-15-19-25(30)28(34)35/h23-25,31H,2-22H2,1H3,(H,34,35)/t23?,24-,25-/m0/s1 INCHIAUX=DTMMMOMIGSIMRZ-DJHGOXGWSA-N PUBMED=AP_205.mzML:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276464 SCANS=2860 50.56612 1419.73999 53.496021 1668.22998 87.549629 1552.949951 90.745361 1344.25 92.918663 1832.369995 95.587502 1619.650024 96.417633 1781.910034 98.06041 1962.76001 99.044594 8261.469727 100.076393 1658.829956 106.215103 1817.969971 107.085716 2232.300049 109.100937 2195.820068 110.060547 2205.090088 112.076111 37676.960938 121.101448 2135.929932 133.101471 2797.800049 145.100922 2518.439941 154.122284 8524.759766 157.1017 2503.439941 159.116699 3844.629883 187.148102 1734.040039 199.148483 9848.419922 211.147903 1967.709961 213.164856 2562.129883 216.910446 1984.579956 225.164169 4936.109863 253.194427 2671.51001 298.216492 2546.939941 307.244232 3892.580078 309.256866 7454.069824 324.230743 5246.649902 326.283478 2502.080078 358.776947 1907.699951 404.486633 2249.600098 406.310455 48460.21875 424.320282 29173.060547 442.331635 13552.780273 459.898376 1988.73999 460.342102 21562.060547 478.350464 2515.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276466 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(37)34-29(25-27-21-23-28(36)24-22-27)32(38)35-31(33(39)40)26(3)5-2/h21-24,26,29,31,36H,4-20,25H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/t26-,29-,31-/m0/s1 INCHIAUX=GRGQHGKAMADOCV-CRFLUJQRSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276466 SCANS=2861 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276467 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-valine_L-alanine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C26H48N2O5/c1-5-6-7-14-17-22(29)18-15-12-10-8-9-11-13-16-19-23(30)28-24(20(2)3)25(31)27-21(4)26(32)33/h12,15,20-22,24,29H,5-11,13-14,16-19H2,1-4H3,(H,27,31)(H,28,30)(H,32,33)/b15-12-/t21-,22+,24-/m0/s1 INCHIAUX=PLOFAIUOJWZYEB-OPBYQUETSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276467 SCANS=2862 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276469 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=NNOQPSRRXPOFDD-JYLPGNDYSA-N PUBMED=AP_205.mzML:scan:2915 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276469 SCANS=2863 55.055012 7896.100098 67.054993 7150.649902 67.229988 2335.72998 69.070747 13328.959961 70.065933 12504.230469 71.90596 2336.209961 76.540787 2931.76001 79.05471 8649.05957 81.070534 24036.980469 83.049637 7598.620117 83.086121 3833.01001 84.081177 3682.550049 91.054832 10651.69043 93.070557 24977.740234 95.085999 30593.369141 96.912041 2171.820068 98.096786 5557.029785 100.069908 4770.189941 100.076103 52817.460938 105.070221 36319.601562 107.085892 46395.96875 109.101662 26091.560547 110.096626 3415.610107 110.99321 2040.810059 112.075943 25964.429688 112.11248 11014.330078 113.230904 2525.399902 117.070213 9730.129883 119.085823 42503.519531 121.101311 31368.789062 123.116966 10906.139648 125.095459 2439.340088 126.09166 4695.189941 126.127861 6769.509766 129.069824 5788.009766 130.827591 3230.320068 131.085556 32709.119141 133.101303 34455.570312 135.116837 21717.310547 136.541473 2813.72998 141.070419 2289.72998 143.085754 31322.640625 145.090637 4433.879883 145.101288 67253.40625 147.11676 51900.210938 147.128021 3186.080078 149.132599 19109.080078 152.106949 12647.400391 152.143112 2730.72998 154.122604 92233.4375 155.085556 5656.740234 157.101151 57376.179688 157.113159 4139.310059 159.116837 96008.992188 161.132263 33660.460938 163.148224 10636.629883 169.100739 6870.169922 171.116592 45434.851562 173.132599 42538.878906 175.148224 18343.990234 177.163574 4142.75 183.117355 8828.150391 184.125488 3571.139893 185.132477 27816.910156 187.148499 24457.580078 189.16391 12903.75 191.179337 2702.949951 194.153946 6810.5 197.132355 17843.189453 199.148132 306859.875 201.163651 45277.449219 203.179749 7251.509766 208.169907 3273.110107 211.147583 12472.540039 213.163696 82903.59375 215.179352 41948.949219 216.174957 20020.679688 217.194824 3097.27002 218.187317 2675.639893 220.168976 4117.220215 225.163437 15349.299805 227.179245 37187.878906 229.19548 8480.709961 239.179199 23007.269531 241.194962 22807.189453 245.188324 2876.72998 246.184387 6049.589844 248.201111 4954.569824 253.194778 37455.800781 255.210602 8130.410156 262.217346 2756.73999 267.210846 12752.450195 281.226227 9779.480469 283.242004 28360.429688 286.216278 6951.439941 288.234894 3980.73999 298.216339 26264.019531 300.231506 16475.689453 302.247284 3442.280029 309.257355 302034.53125 312.233093 12441.950195 314.248749 13245.80957 324.267029 3167.949951 326.249054 4655.0 326.283875 78688.773438 327.267151 16544.689453 328.262726 4964.939941 344.298462 3127.290039 346.377563 2657.550049 354.278442 9210.650391 366.278778 6348.149902 408.325958 1182688.5 426.336365 204221.765625 444.347717 36740.710938 462.356476 20306.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016276471 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-alanine_L-tyrosine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H56N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(37)34-27(2)32(38)35-30(33(39)40)26-28-22-24-29(36)25-23-28/h22-25,27,30,36H,3-21,26H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t27-,30-/m0/s1 INCHIAUX=HVHXMIOKQQPTKC-FIBWVYCGSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276471 SCANS=2864 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276474 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-27(24(5)7-2)28(33)31-26(23(3)4)29(34)35/h14-15,23-24,26-27H,6-13,16-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b15-14-/t24-,26+,27-/m1/s1 INCHIAUX=IKYLOMASEAXFDQ-GEFRHLISSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276474 SCANS=2865 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276477 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(30)28-20-17-18-23(28)25(31)27-22(21-29)26(32)33/h22-23,29H,2-21H2,1H3,(H,27,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=GIDXJOPGRJQSNB-GOTSBHOMSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276477 SCANS=2866 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276479 PEPMASS=507.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C30H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)31-28(25(2)3)29(34)32-24-21-22-26(32)30(35)36/h11-12,25-26,28H,4-10,13-24H2,1-3H3,(H,31,33)(H,35,36)/b12-11-/t26-,28-/m0/s1 INCHIAUX=GPRGFDVTFWZGSI-FBNHFGBFSA-N PUBMED=AP_205.mzML:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276479 SCANS=2867 55.05027 1566.52002 59.854881 1416.119995 61.97739 1655.25 70.065819 1953.300049 81.070686 1902.839966 87.263397 2015.390015 92.554947 4857.589844 93.070549 2186.449951 95.085968 2526.649902 100.076363 4319.350098 105.070007 3519.709961 107.085823 5681.850098 109.10154 2365.300049 112.076134 2256.590088 119.085838 4402.100098 121.101212 5044.370117 131.085587 2167.75 133.101349 4533.990234 135.116837 3168.25 143.085449 2411.909912 145.101395 8160.399902 147.116943 5565.330078 149.133667 2504.370117 154.122528 9999.519531 157.101227 6734.180176 159.116791 10791.799805 161.132431 2954.669922 168.784866 1849.430054 171.116867 4222.27002 173.132401 5575.049805 175.148071 2125.97998 185.132431 4308.419922 187.148315 3487.439941 197.131851 2188.399902 199.148193 36989.078125 201.164337 4369.859863 213.164062 11899.150391 215.179642 5685.089844 216.173004 2743.060059 218.191071 2257.919922 227.180115 6350.72998 239.850677 2377.699951 241.195023 4431.040039 253.195694 6898.0 283.242554 5872.529785 298.21637 3107.570068 300.232239 2130.52002 309.257599 32141.669922 326.284515 9823.480469 408.325958 151368.421875 426.335999 28024.660156 444.347229 4344.069824 462.358856 4152.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276481 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_205.mzML:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276481 SCANS=2868 54.184639 1334.800049 60.955971 1299.23999 84.088928 1295.219971 89.060463 9038.429688 89.285156 1327.079956 98.984398 1681.01001 102.208359 1340.140015 121.717247 1550.880005 126.341698 1535.859985 133.086029 9583.200195 144.044449 36903.699219 146.060303 2594.340088 147.884232 1548.140015 171.055069 1987.619995 174.054779 2597.600098 177.112595 3636.360107 187.050568 5670.939941 199.050293 63733.378906 230.707367 1702.900024 240.23114 2510.679932 241.23555 7417.589844 255.112335 8970.599609 298.119171 16194.530273 327.201019 2500.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016276483 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-leucine_L-phenylalanine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H56N2O5/c1-4-5-6-16-21-28(36)22-17-11-9-7-8-10-12-18-23-31(37)34-29(24-26(2)3)32(38)35-30(33(39)40)25-27-19-14-13-15-20-27/h13-15,19-20,26,28-30,36H,4-12,16-18,21-25H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/t28?,29-,30-/m0/s1 INCHIAUX=WIWBZDSROVBWRT-WYMOGZRNSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276483 SCANS=2869 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276485 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartic acid_L-alanine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-9(15)14-8(12(19)20)5-10(16)13-7(3)11(17)18/h6-8H,4-5H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t7-,8-/m0/s1 INCHIAUX=IEXQBNLBVPINFQ-YUMQZZPRSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276485 SCANS=2870 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276488 PEPMASS=465.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C27H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(30)29-22-19-20-24(29)27(33)28-23-26(31)32/h9-10,24H,2-8,11-23H2,1H3,(H,28,33)(H,31,32)/b10-9-/t24-/m0/s1 INCHIAUX=FBIDATGMGUJTDL-DHSLYTQISA-N PUBMED=AP_205.mzML:scan:2869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276488 SCANS=2871 67.05484 3388.800049 69.030991 3067.790039 69.034348 41613.839844 79.054962 4149.950195 81.07058 12882.599609 86.0606 20929.109375 91.054733 5513.25 93.070374 11015.240234 95.086052 16711.669922 96.658089 2264.76001 97.101784 2507.919922 98.060539 27349.169922 105.070297 23327.189453 107.08593 29407.890625 109.101547 14991.879883 112.075829 4459.490234 116.070839 2652.610107 117.070328 5361.02002 117.171791 1700.079956 119.085793 19950.140625 121.101433 16076.549805 123.117027 5850.450195 129.070297 2056.909912 131.085571 13839.860352 133.101288 16055.910156 135.116852 10292.5 137.132309 2264.72998 138.091675 11635.490234 140.106949 47886.578125 142.07782 2117.560059 143.08548 15701.419922 145.101151 31168.169922 147.116821 24139.609375 149.132416 9766.379883 156.093674 2778.860107 157.101334 27601.550781 159.116852 47960.78125 161.132416 22828.460938 161.585327 2213.360107 162.673141 2089.110107 163.147659 3782.889893 166.121765 2846.590088 168.138184 2280.22998 169.100845 4233.879883 171.11676 20357.900391 173.132645 24310.949219 175.147797 11300.25 180.138336 8691.040039 183.117294 4498.620117 184.124451 3338.959961 185.13208 15156.660156 187.147751 12398.360352 189.163528 6692.790039 194.154663 2526.97998 197.132599 6745.660156 199.148148 133072.515625 201.163895 17150.269531 203.179489 4641.390137 211.148026 5842.959961 213.163666 41912.738281 215.179306 21132.109375 217.195557 2902.810059 220.169861 2641.580078 225.16362 6695.379883 227.179443 23065.310547 229.19429 2724.76001 234.186142 2554.840088 239.179031 9375.94043 241.194992 11902.919922 253.194077 13917.110352 255.210785 3215.699951 267.211761 7220.009766 272.201202 5476.669922 283.242432 17791.990234 284.200592 19748.880859 286.216888 8583.150391 298.216919 5867.810059 300.232056 9660.929688 309.257507 152439.390625 324.269012 4053.120117 327.267426 6906.459961 338.244659 2880.419922 340.262878 4337.589844 394.310425 423530.875 412.320984 84903.773438 430.330841 12169.0 448.341797 7567.129883 466.745209 1981.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276490 PEPMASS=439.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_glycine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H46N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)26-20-23(29)27-24(21(2)3)25(30)31/h11-12,21,24H,4-10,13-20H2,1-3H3,(H,26,28)(H,27,29)(H,30,31)/b12-11-/t24-/m0/s1 INCHIAUX=VIMWKIHWVMXVAA-IPYQYMIDSA-N PUBMED=AP_205.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276490 SCANS=2872 53.95295 1256.01001 63.892971 1357.969971 71.023613 1534.5 72.045174 2300.76001 80.07061 1407.390015 81.070663 1918.0 82.710327 1685.180054 88.537422 1999.72998 93.070419 2807.26001 95.086166 3309.919922 105.070213 5069.990234 107.085907 5914.089844 109.101059 2030.109985 114.091553 9376.740234 119.085587 5655.890137 121.10099 2934.909912 131.085434 3154.0 133.101639 2529.850098 135.116669 2451.600098 143.085205 2244.76001 145.101425 7637.140137 147.116531 6789.549805 149.132629 2071.429932 154.12207 2140.310059 157.101303 6584.279785 159.117035 11162.360352 161.132111 3183.350098 171.116776 4153.830078 173.132843 4864.439941 175.147781 2929.959961 185.133041 3432.110107 187.148285 2431.070068 199.147949 33876.621094 201.163773 4327.709961 211.149429 2298.040039 213.163742 7452.589844 215.17897 4689.52002 216.174683 3758.23999 222.742706 2114.030029 225.163986 1991.329956 227.178711 5005.799805 239.179337 2551.73999 241.195297 1963.640015 253.194763 3915.629883 258.184692 4584.810059 274.215393 2414.97998 283.239563 3005.340088 309.257355 29665.369141 326.283813 4662.959961 349.403473 1705.290039 368.294769 113071.898438 386.304565 26536.449219 404.31546 2313.060059 422.325165 2996.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016276492 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=JXTBNCGIJSVQMK-APGVRMINSA-N PUBMED=AP_205.mzML:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276492 SCANS=2873 66.814087 2131.040039 67.054916 8546.040039 69.07048 8221.820312 70.065697 8369.320312 72.081421 2268.570068 76.848846 2387.23999 79.055038 12209.169922 81.070648 21035.820312 83.085968 5622.330078 87.620377 1996.280029 88.112419 2593.610107 91.054764 9878.519531 93.07045 18189.699219 95.049553 7669.560059 95.086113 22252.779297 96.081451 14310.830078 97.065117 8007.509766 99.080833 4845.180176 107.085876 29808.0 109.101608 17188.820312 110.096313 3316.149902 112.07608 36985.570312 112.112282 8140.680176 116.107002 6360.790039 117.070091 7551.02002 119.085777 26766.470703 121.101341 25462.119141 123.116943 10583.150391 124.075974 12725.929688 129.069962 7012.22998 131.085709 21464.900391 133.101089 21089.269531 135.116837 15628.400391 137.095749 4425.580078 137.131836 3293.48999 138.090942 4185.609863 142.077759 4565.52002 143.085663 29773.75 144.093246 3385.540039 145.090591 4631.359863 145.101257 45446.988281 147.116867 34266.328125 149.132309 10019.400391 155.085892 5431.910156 157.101288 43415.421875 158.108353 3141.629883 159.116837 60481.359375 161.132401 24172.589844 163.148056 7758.680176 164.10704 5891.209961 166.12262 40219.25 168.371841 2489.23999 169.100937 9573.040039 170.153992 9087.080078 171.116714 35535.609375 173.132599 23513.480469 175.14798 10901.519531 177.43515 2592.060059 183.116608 9064.839844 184.125137 3347.350098 185.132614 21586.140625 187.148132 19384.839844 189.163284 8733.919922 197.13205 13026.780273 199.148148 325278.15625 201.163727 29975.169922 203.179413 3246.030029 206.153976 3952.050049 211.148285 9196.509766 213.163589 54926.710938 215.179245 30217.730469 216.175262 7047.660156 225.164322 11594.150391 227.17923 22579.439453 229.194305 6192.419922 232.208221 3121.550049 237.163895 3914.040039 239.179352 15875.509766 241.194824 10701.790039 246.185455 4456.089844 249.164276 2844.159912 253.194916 27815.890625 258.185364 3140.560059 265.193726 3214.580078 267.210663 8096.279785 281.226166 6600.100098 283.24234 19918.650391 298.215637 5080.609863 309.257599 172061.84375 310.216614 9070.480469 312.232178 7722.240234 314.246643 3922.139893 324.932556 2650.199951 326.247803 6717.419922 326.283752 66402.671875 344.297455 3000.48999 366.277771 3517.840088 420.326019 733229.375 424.357422 112091.523438 438.336853 48901.589844 438.391144 1533.329956 442.367371 4838.399902 456.345612 11708.650391 536.408264 12017.839844 554.418518 7330.490234 572.43042 4562.759766 587.254517 2817.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276494 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-serine_L-proline (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H48N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(30)27-22(21-29)25(31)28-20-17-18-23(28)26(32)33/h22-23,29H,2-21H2,1H3,(H,27,30)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=CJQMGXVSBYMTQW-GOTSBHOMSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276494 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276494 SCANS=2874 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276496 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartic acid_L-alanine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-9(15)14-8(5-10(16)17)11(18)13-7(3)12(19)20/h6-8H,4-5H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t7-,8-/m0/s1 INCHIAUX=LALMIQSUGSOQFV-YUMQZZPRSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276496 SCANS=2875 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276497 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_glycine_L-isoleucine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H48N2O5/c1-4-6-7-14-17-22(29)18-15-12-10-8-9-11-13-16-19-23(30)27-20-24(31)28-25(26(32)33)21(3)5-2/h12,15,21-22,25,29H,4-11,13-14,16-20H2,1-3H3,(H,27,30)(H,28,31)(H,32,33)/b15-12-/t21-,22+,25-/m0/s1 INCHIAUX=OGMDUCFCZKVJGE-GOYSWPDXSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276497 SCANS=2876 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276500 PEPMASS=551.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H62N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30(36)35-27-24-25-29(35)32(37)34-31(33(38)39)28(3)5-2/h28-29,31H,4-27H2,1-3H3,(H,34,37)(H,38,39)/t28-,29-,31-/m0/s1 INCHIAUX=NOWRTEQTICOGFO-QMOZSOIISA-N PUBMED=AP_205.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276500 SCANS=2877 54.905762 1730.079956 71.435158 1624.920044 78.741287 1897.589966 82.27932 2061.429932 99.09169 1716.140015 99.882973 1716.0 105.07003 2180.310059 117.10685 1890.869995 133.102203 2237.179932 135.289352 1908.880005 144.138031 3053.409912 157.101791 2016.719971 159.116806 2308.340088 165.940811 1750.079956 198.18512 2385.070068 199.148651 6550.049805 201.163376 1969.630005 211.149445 2344.280029 213.164948 2475.199951 249.660583 1776.400024 309.25708 10638.830078 326.284515 4300.27002 452.387787 26739.029297 470.399445 5635.990234 576.177368 2101.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016276502 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_205.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276502 SCANS=2878 54.16613 1270.699951 56.67487 1213.689941 58.226669 1196.869995 63.468342 1175.959961 69.805458 1321.660034 78.842941 1454.130005 84.080963 1350.23999 86.097168 11864.589844 91.054939 3538.659912 92.547859 2073.110107 95.049583 2254.899902 108.648987 1556.160034 108.790947 1486.410034 112.112312 2849.310059 119.049423 10141.219727 123.044243 19045.449219 129.138657 1779.76001 132.102234 13856.709961 134.030624 1366.949951 136.075775 60457.648438 144.013641 5817.240234 144.997375 3425.449951 147.043808 7053.189941 165.040741 3178.959961 165.054657 53059.640625 182.0811 62529.988281 182.097275 3167.679932 183.676453 1516.48999 212.077148 1696.380005 232.231216 1513.469971 240.232346 4272.350098 250.646912 1494.119995 268.263672 1818.869995 313.323059 2225.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276503 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C33H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(37)34-29(25-27-20-22-28(36)23-21-27)32(38)35-30(33(39)40)24-26(2)3/h20-23,26,29-30,36H,4-19,24-25H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/t29-,30-/m0/s1 INCHIAUX=LDPJYNQJUXDDOB-KYJUHHDHSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276503 SCANS=2879 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276505 PEPMASS=592.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-tyrosine_L-alanine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(38)36-31(33(39)35-28(2)34(40)41)27-29-23-25-30(37)26-24-29/h23-26,28,31,37H,3-22,27H2,1-2H3,(H,35,39)(H,36,38)(H,40,41)/t28-,31-/m0/s1 INCHIAUX=WWZBQXVYTZUEEE-IZEXYCQBSA-N PUBMED=AP_205.mzML:scan:3091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276505 SCANS=2880 63.488079 1691.219971 81.070717 3114.850098 83.049919 8962.549805 90.942299 1924.640015 93.070534 3415.47998 95.086151 4880.859863 100.076408 6650.950195 105.070457 3583.98999 107.079529 1924.900024 107.086082 7700.339844 112.075867 5067.120117 117.071152 2315.879883 119.085823 5070.22998 121.101547 3964.459961 123.117317 2875.899902 131.085907 3061.540039 133.100906 2004.869995 143.085892 4684.470215 145.101807 6540.540039 147.117188 4159.950195 152.107941 2034.540039 154.122772 7189.549805 157.101807 8189.779785 159.11702 13246.860352 161.133148 5705.310059 171.117386 3535.050049 173.132843 4424.810059 175.148483 2902.949951 185.133102 4216.609863 199.148102 53274.941406 201.164597 5637.02002 203.406403 2009.98999 213.163605 10323.990234 215.180542 7169.490234 227.179733 4792.569824 229.785645 2356.419922 239.179901 2720.280029 253.196289 3197.870117 298.218353 5036.839844 300.232544 4087.550049 309.257202 31468.960938 314.24649 3001.570068 326.283691 13431.05957 408.325897 175072.171875 426.335938 18517.689453 426.387878 2621.159912 444.34729 5846.140137 459.205322 2311.040039 573.183228 2082.340088 591.809692 2326.310059 592.428162 23064.800781 618.630798 2725.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016276507 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-alanine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)31-27(24(3)6-2)28(33)30-25(4)29(34)35/h13-14,24-25,27H,5-12,15-23H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/b14-13-/t24-,25-,27-/m0/s1 INCHIAUX=UDGVYMKVQPBIFR-UXHUQGNUSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276507 SCANS=2881 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276509 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-leucine_L-tyrosine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(37)34-29(24-26(2)3)32(38)35-30(33(39)40)25-27-20-22-28(36)23-21-27/h20-23,26,29-30,36H,4-19,24-25H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/t29-,30-/m0/s1 INCHIAUX=SKSCDFHLQNOGPM-KYJUHHDHSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276509 SCANS=2882 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276511 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-serine_L-proline (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H54N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)30-25(24-32)28(34)31-23-20-21-26(31)29(35)36/h25-26,32H,2-24H2,1H3,(H,30,33)(H,35,36)/t25-,26-/m0/s1 INCHIAUX=PPXYTECIBPEINB-UIOOFZCWSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276511 SCANS=2883 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276513 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_205.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276513 SCANS=2884 51.63641 1526.410034 67.959846 1621.180054 77.039528 1973.469971 84.081497 14044.549805 86.097008 13463.169922 91.054817 55473.390625 95.049782 22660.810547 98.096863 3034.350098 103.054443 3253.97998 107.049812 5040.740234 109.064987 2765.23999 112.486511 1832.449951 119.049423 123340.921875 121.065178 6698.720215 123.044258 177638.359375 130.086731 2813.060059 132.102203 2398.570068 136.075729 599279.3125 137.05983 1648.73999 142.086456 3036.77002 147.044052 93504.546875 147.11264 5431.129883 160.075378 3724.320068 162.091644 2945.429932 165.054657 545847.4375 172.075058 12686.55957 173.139877 3627.52002 174.021317 1916.699951 176.036789 2712.159912 182.081192 572558.4375 188.036331 2199.090088 189.00621 1992.900024 189.102783 2981.090088 200.071014 6641.790039 204.031281 4882.629883 217.097092 4078.290039 231.356949 1854.27002 247.044983 2540.189941 289.120209 9201.599609 299.10495 4134.629883 317.115143 28003.320312 318.179474 2108.810059 335.13443 1785.630005 346.176819 15553.660156 363.203064 15723.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016276515 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276515 SCANS=2885 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276517 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_D-isoleucine_L-tyrosine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C33H56N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(37)35-31(26(3)5-2)32(38)34-29(33(39)40)25-27-21-23-28(36)24-22-27/h21-24,26,29,31,36H,4-20,25H2,1-3H3,(H,34,38)(H,35,37)(H,39,40)/t26-,29+,31-/m1/s1 INCHIAUX=FOOYXQBLYWXPQF-YHHKDRGWSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276517 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276517 SCANS=2886 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276519 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-serine_L-isoleucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)28-23(21-30)26(32)29-25(27(33)34)22(3)5-2/h12-13,22-23,25,30H,4-11,14-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b13-12-/t22-,23+,25-/m0/s1 INCHIAUX=SEOPCUCDBHVVPC-MVJSIOBOSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276519 SCANS=2887 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276521 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-serine_L-isoleucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)28-23(21-30)26(32)29-25(27(33)34)22(3)5-2/h12-13,22-23,25,30H,4-11,14-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b13-12-/t22-,23+,25-/m0/s1 INCHIAUX=SEOPCUCDBHVVPC-MVJSIOBOSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276521 SCANS=2888 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276523 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-proline_L-alanine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H48N2O5/c1-3-4-5-12-16-22(29)17-13-10-8-6-7-9-11-14-19-24(30)28-20-15-18-23(28)25(31)27-21(2)26(32)33/h21-23,29H,3-20H2,1-2H3,(H,27,31)(H,32,33)/t21-,22?,23-/m0/s1 INCHIAUX=ZVYSINSZEDVBKE-LIMDNCRJSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276523 SCANS=2889 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276526 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-threonine_L-valine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C29H54N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(33)30-27(24(4)32)28(34)31-26(23(2)3)29(35)36/h12-13,23-24,26-27,32H,5-11,14-22H2,1-4H3,(H,30,33)(H,31,34)(H,35,36)/b13-12-/t24-,26+,27+/m1/s1 INCHIAUX=OBKUWSGGPXGULV-BRPNFHHPSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276526 SCANS=2890 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276528 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-serine_L-isoleucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)28-23(21-30)26(32)29-25(27(33)34)22(3)5-2/h12-13,22-23,25,30H,4-11,14-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b13-12-/t22-,23-,25-/m0/s1 INCHIAUX=SEOPCUCDBHVVPC-HOBRSIDBSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276528 SCANS=2891 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276530 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-serine_L-isoleucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)28-23(21-30)26(32)29-25(27(33)34)22(3)5-2/h12-13,22-23,25,30H,4-11,14-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b13-12-/t22-,23-,25-/m0/s1 INCHIAUX=SEOPCUCDBHVVPC-HOBRSIDBSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276530 SCANS=2892 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276532 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-isoleucine_L-proline (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h24-25,27H,4-23H2,1-3H3,(H,30,32)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=SLHMQKQNXKAJLX-KLJDGLGGSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276532 SCANS=2893 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276534 PEPMASS=495.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-proline_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O5/c1-4-5-6-13-17-23(31)18-14-11-9-7-8-10-12-15-20-25(32)30-21-16-19-24(30)27(33)29-26(22(2)3)28(34)35/h11,14,22-24,26,31H,4-10,12-13,15-21H2,1-3H3,(H,29,33)(H,34,35)/b14-11-/t23-,24+,26+/m1/s1 INCHIAUX=RYONJIHFNRLMPI-MPGXRRJPSA-N PUBMED=AP_205.mzML:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276534 SCANS=2894 50.56612 1419.73999 53.496021 1668.22998 87.549629 1552.949951 90.745361 1344.25 92.918663 1832.369995 95.587502 1619.650024 96.417633 1781.910034 98.06041 1962.76001 99.044594 8261.469727 100.076393 1658.829956 106.215103 1817.969971 107.085716 2232.300049 109.100937 2195.820068 110.060547 2205.090088 112.076111 37676.960938 121.101448 2135.929932 133.101471 2797.800049 145.100922 2518.439941 154.122284 8524.759766 157.1017 2503.439941 159.116699 3844.629883 187.148102 1734.040039 199.148483 9848.419922 211.147903 1967.709961 213.164856 2562.129883 216.910446 1984.579956 225.164169 4936.109863 253.194427 2671.51001 298.216492 2546.939941 307.244232 3892.580078 309.256866 7454.069824 324.230743 5246.649902 326.283478 2502.080078 358.776947 1907.699951 404.486633 2249.600098 406.310455 48460.21875 424.320282 29173.060547 442.331635 13552.780273 459.898376 1988.73999 460.342102 21562.060547 478.350464 2515.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276536 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-alanine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C29H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(32)31-26(23-24(2)3)28(33)30-25(4)29(34)35/h12-13,24-26H,5-11,14-23H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/b13-12-/t25-,26-/m0/s1 INCHIAUX=YYKCKTQSTGITQU-GMWWKOFXSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276536 SCANS=2895 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276538 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276538 SCANS=2896 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276540 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_glycine_L-leucine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C26H48N2O5/c1-4-5-6-13-16-22(29)17-14-11-9-7-8-10-12-15-18-24(30)27-20-25(31)28-23(26(32)33)19-21(2)3/h11,14,21-23,29H,4-10,12-13,15-20H2,1-3H3,(H,27,30)(H,28,31)(H,32,33)/b14-11-/t22-,23+/m1/s1 INCHIAUX=XBYSNAWPDNDDRM-NUJMTRBZSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276540 SCANS=2897 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276542 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-serine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-27(24(3)5-2)28(34)30-25(23-32)29(35)36/h12-13,24-25,27,32H,4-11,14-23H2,1-3H3,(H,30,34)(H,31,33)(H,35,36)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=NHOZXPYNNGCNMJ-ZHQVELSSSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276542 SCANS=2898 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276544 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-leucine_glycine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C26H48N2O5/c1-4-5-6-13-16-22(29)17-14-11-9-7-8-10-12-15-18-24(30)28-23(19-21(2)3)26(33)27-20-25(31)32/h11,14,21-23,29H,4-10,12-13,15-20H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/b14-11-/t22-,23+/m1/s1 INCHIAUX=FXWMAIJKFYXJMU-NUJMTRBZSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276544 SCANS=2899 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276546 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_205.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276546 SCANS=2900 51.63641 1526.410034 67.959846 1621.180054 77.039528 1973.469971 84.081497 14044.549805 86.097008 13463.169922 91.054817 55473.390625 95.049782 22660.810547 98.096863 3034.350098 103.054443 3253.97998 107.049812 5040.740234 109.064987 2765.23999 112.486511 1832.449951 119.049423 123340.921875 121.065178 6698.720215 123.044258 177638.359375 130.086731 2813.060059 132.102203 2398.570068 136.075729 599279.3125 137.05983 1648.73999 142.086456 3036.77002 147.044052 93504.546875 147.11264 5431.129883 160.075378 3724.320068 162.091644 2945.429932 165.054657 545847.4375 172.075058 12686.55957 173.139877 3627.52002 174.021317 1916.699951 176.036789 2712.159912 182.081192 572558.4375 188.036331 2199.090088 189.00621 1992.900024 189.102783 2981.090088 200.071014 6641.790039 204.031281 4882.629883 217.097092 4078.290039 231.356949 1854.27002 247.044983 2540.189941 289.120209 9201.599609 299.10495 4134.629883 317.115143 28003.320312 318.179474 2108.810059 335.13443 1785.630005 346.176819 15553.660156 363.203064 15723.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016276548 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-isoleucine_L-proline (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O5/c1-4-6-7-14-18-24(32)19-15-12-10-8-9-11-13-16-21-26(33)30-27(23(3)5-2)28(34)31-22-17-20-25(31)29(35)36/h23-25,27,32H,4-22H2,1-3H3,(H,30,33)(H,35,36)/t23-,24?,25-,27-/m0/s1 INCHIAUX=QQHMQWVLJMORGM-XANQZDEASA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276548 SCANS=2901 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276550 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartate_L-alanine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-9(15)14-8(5-10(16)17)11(18)13-7(3)12(19)20/h6-8H,4-5H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t7-,8-/m0/s1 INCHIAUX=LALMIQSUGSOQFV-YUMQZZPRSA-M PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276550 SCANS=2902 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276552 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-leucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-23-27(32)30-25(28(33)34)22-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b12-11-/t25-/m0/s1 INCHIAUX=BQENGNQWNZSCJE-MQCQLYSJSA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276552 SCANS=2903 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276554 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-proline_L-isoleucine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O5/c1-4-6-7-14-18-24(32)19-15-12-10-8-9-11-13-16-21-26(33)31-22-17-20-25(31)28(34)30-27(29(35)36)23(3)5-2/h23-25,27,32H,4-22H2,1-3H3,(H,30,34)(H,35,36)/t23-,24?,25-,27-/m0/s1 INCHIAUX=PFWJTSYGKHNQCU-XANQZDEASA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276554 SCANS=2904 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276556 PEPMASS=497.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-proline_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O5/c1-4-5-6-13-17-23(31)18-14-11-9-7-8-10-12-15-20-25(32)30-21-16-19-24(30)27(33)29-26(22(2)3)28(34)35/h22-24,26,31H,4-21H2,1-3H3,(H,29,33)(H,34,35)/t23?,24-,26-/m0/s1 INCHIAUX=BAZSTOPANKQHAJ-VNNQTNQMSA-N PUBMED=AP_205.mzML:scan:2370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276556 SCANS=2905 51.502659 1467.630005 62.605862 1499.22998 85.1064 1811.170044 131.060959 1704.439941 150.713516 1690.030029 177.583206 1676.599976 199.148438 7027.759766 309.258514 7297.100098 412.320374 29437.599609 415.634705 1894.599976 430.331238 7717.850098 446.317749 2192.699951 448.398529 1854.390015 471.291809 2325.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016276558 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-serine_L-leucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)28-24(21-30)26(32)29-23(27(33)34)20-22(2)3/h11-12,22-24,30H,4-10,13-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b12-11-/t23-,24-/m0/s1 INCHIAUX=JPXJQMWYXWFIRA-JKBOYCBVSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276558 SCANS=2906 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276559 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-serine_L-leucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)28-24(21-30)26(32)29-23(27(33)34)20-22(2)3/h11-12,22-24,30H,4-10,13-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b12-11-/t23-,24-/m0/s1 INCHIAUX=JPXJQMWYXWFIRA-JKBOYCBVSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276559 SCANS=2907 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276561 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_D-isoleucine_L-alanine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-5-7-8-15-18-23(30)19-16-13-11-9-10-12-14-17-20-24(31)29-25(21(3)6-2)26(32)28-22(4)27(33)34/h13,16,21-23,25,30H,5-12,14-15,17-20H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)/b16-13-/t21-,22+,23-,25-/m1/s1 INCHIAUX=DAPSPYVWYOTMFY-OUYQAPGFSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276561 SCANS=2908 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276564 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_D-isoleucine_L-alanine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-5-7-8-15-18-23(30)19-16-13-11-9-10-12-14-17-20-24(31)29-25(21(3)6-2)26(32)28-22(4)27(33)34/h13,16,21-23,25,30H,5-12,14-15,17-20H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)/b16-13-/t21-,22+,23-,25-/m1/s1 INCHIAUX=DAPSPYVWYOTMFY-OUYQAPGFSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276564 SCANS=2909 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276567 PEPMASS=483.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_D-isoleucine_L-alanine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-5-7-8-15-18-23(30)19-16-13-11-9-10-12-14-17-20-24(31)29-25(21(3)6-2)26(32)28-22(4)27(33)34/h13,16,21-23,25,30H,5-12,14-15,17-20H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)/b16-13-/t21-,22+,23-,25-/m1/s1 INCHIAUX=DAPSPYVWYOTMFY-OUYQAPGFSA-N PUBMED=AP_205.mzML:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276567 SCANS=2910 50.308319 1408.23999 93.070747 2040.5 95.086037 2510.899902 104.070831 3240.169922 105.070213 4434.620117 107.085999 3617.850098 116.071091 3847.52002 119.086182 2928.870117 119.989403 1788.839966 121.101479 3321.350098 131.085312 2755.820068 133.101639 2900.439941 145.101532 5517.22998 147.116241 3500.409912 149.742813 1792.51001 157.101273 3254.77002 158.11734 5869.779785 159.117172 8752.75 171.116638 2712.550049 173.131882 3128.879883 175.148056 1930.660034 185.131866 2192.820068 189.164322 2889.100098 196.265671 1984.199951 197.132538 2050.439941 199.147949 17656.730469 201.164322 4252.049805 213.163147 7470.959961 215.180405 4224.899902 232.932724 2253.409912 242.152145 2243.889893 253.19458 4148.029785 263.853027 1694.089966 283.241516 2654.25 302.21106 2341.669922 309.257141 26302.240234 326.283417 3630.23999 352.262848 3641.27002 394.310211 2532.040039 405.51889 1681.449951 412.320862 69908.820312 430.331543 25720.070312 448.342255 11001.650391 466.352539 6146.0 472.898499 1812.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016276568 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276568 SCANS=2911 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276570 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_205.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276570 SCANS=2912 51.0242 2521.110107 52.114151 1600.140015 62.941608 1522.199951 68.198669 1648.119995 77.039291 4339.200195 79.055008 7304.97998 84.081688 2646.560059 90.845016 2194.100098 91.054581 10762.129883 93.070503 20381.910156 95.049583 8224.889648 95.206711 1847.790039 103.054657 108527.226562 105.04525 2522.5 107.049583 31570.75 119.073257 2433.070068 120.081047 2374755.0 131.04921 66711.75 131.059158 3259.219971 147.133331 2277.340088 148.076553 2089.169922 149.059799 62235.78125 164.919891 2439.350098 166.086273 1240080.5 181.627502 1965.069946 208.242401 1827.859985 211.142471 2026.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016276573 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_205.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276573 SCANS=2913 70.13224 1297.599976 80.923286 1416.089966 92.547569 2177.370117 110.893471 1650.01001 124.91082 1596.060059 129.409546 1501.119995 129.635361 1440.819946 160.075562 7847.009766 164.920059 1895.98999 188.068207 127028.226562 244.666107 1615.040039 274.615631 1700.719971 337.921356 1372.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016276575 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_205.mzML:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276575 SCANS=2914 58.182362 1111.890015 63.26458 1180.97998 65.385696 1054.790039 67.9217 1135.469971 70.065933 74943.359375 70.770737 1333.640015 72.081413 3202.350098 75.347069 1225.599976 82.411377 1382.930054 84.08139 2573.070068 86.097054 2844.26001 90.055717 6818.990234 91.05912 2246.860107 98.096916 2838.379883 112.11245 4848.22998 115.123016 2057.419922 116.070953 305733.0625 122.027107 2970.629883 127.122993 2501.0 129.138733 1827.079956 130.065125 12588.049805 138.102539 1928.790039 151.983734 1611.530029 152.549088 1533.079956 190.838638 1373.910034 194.923569 1271.550049 199.123062 3663.429932 204.016342 1508.099976 232.026657 2056.340088 264.706726 1476.97998 273.209473 2465.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016276577 PEPMASS=497.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-serine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)29-24(22-31)27(33)30-26(23(2)3)28(34)35/h11-12,23-24,26,31H,4-10,13-22H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)/b12-11-/t24-,26+/m1/s1 INCHIAUX=LODCSZRYAXCDMJ-VUKJFQTPSA-N PUBMED=AP_205.mzML:scan:2370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276577 SCANS=2915 51.502659 1467.630005 62.605862 1499.22998 85.1064 1811.170044 131.060959 1704.439941 150.713516 1690.030029 177.583206 1676.599976 199.148438 7027.759766 309.258514 7297.100098 412.320374 29437.599609 415.634705 1894.599976 430.331238 7717.850098 446.317749 2192.699951 448.398529 1854.390015 471.291809 2325.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016276579 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31+,33-/m1/s1 INCHIAUX=JXTBNCGIJSVQMK-UFCSOYEJSA-N PUBMED=AP_205.mzML:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276579 SCANS=2916 66.814087 2131.040039 67.054916 8546.040039 69.07048 8221.820312 70.065697 8369.320312 72.081421 2268.570068 76.848846 2387.23999 79.055038 12209.169922 81.070648 21035.820312 83.085968 5622.330078 87.620377 1996.280029 88.112419 2593.610107 91.054764 9878.519531 93.07045 18189.699219 95.049553 7669.560059 95.086113 22252.779297 96.081451 14310.830078 97.065117 8007.509766 99.080833 4845.180176 107.085876 29808.0 109.101608 17188.820312 110.096313 3316.149902 112.07608 36985.570312 112.112282 8140.680176 116.107002 6360.790039 117.070091 7551.02002 119.085777 26766.470703 121.101341 25462.119141 123.116943 10583.150391 124.075974 12725.929688 129.069962 7012.22998 131.085709 21464.900391 133.101089 21089.269531 135.116837 15628.400391 137.095749 4425.580078 137.131836 3293.48999 138.090942 4185.609863 142.077759 4565.52002 143.085663 29773.75 144.093246 3385.540039 145.090591 4631.359863 145.101257 45446.988281 147.116867 34266.328125 149.132309 10019.400391 155.085892 5431.910156 157.101288 43415.421875 158.108353 3141.629883 159.116837 60481.359375 161.132401 24172.589844 163.148056 7758.680176 164.10704 5891.209961 166.12262 40219.25 168.371841 2489.23999 169.100937 9573.040039 170.153992 9087.080078 171.116714 35535.609375 173.132599 23513.480469 175.14798 10901.519531 177.43515 2592.060059 183.116608 9064.839844 184.125137 3347.350098 185.132614 21586.140625 187.148132 19384.839844 189.163284 8733.919922 197.13205 13026.780273 199.148148 325278.15625 201.163727 29975.169922 203.179413 3246.030029 206.153976 3952.050049 211.148285 9196.509766 213.163589 54926.710938 215.179245 30217.730469 216.175262 7047.660156 225.164322 11594.150391 227.17923 22579.439453 229.194305 6192.419922 232.208221 3121.550049 237.163895 3914.040039 239.179352 15875.509766 241.194824 10701.790039 246.185455 4456.089844 249.164276 2844.159912 253.194916 27815.890625 258.185364 3140.560059 265.193726 3214.580078 267.210663 8096.279785 281.226166 6600.100098 283.24234 19918.650391 298.215637 5080.609863 309.257599 172061.84375 310.216614 9070.480469 312.232178 7722.240234 314.246643 3922.139893 324.932556 2650.199951 326.247803 6717.419922 326.283752 66402.671875 344.297455 3000.48999 366.277771 3517.840088 420.326019 733229.375 424.357422 112091.523438 438.336853 48901.589844 438.391144 1533.329956 442.367371 4838.399902 456.345612 11708.650391 536.408264 12017.839844 554.418518 7330.490234 572.43042 4562.759766 587.254517 2817.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276581 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-leucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(4)5)30(35)32-27(31(36)37)24-25(2)3/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=PGONSRIERDGYRM-MFGUWNJPSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276581 SCANS=2917 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276584 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-leucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(4)5)30(35)32-27(31(36)37)24-25(2)3/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=PGONSRIERDGYRM-MFGUWNJPSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276584 SCANS=2918 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276586 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_D-isoleucine_L-proline (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h24-25,27H,4-23H2,1-3H3,(H,30,32)(H,34,35)/t24-,25+,27-/m1/s1 INCHIAUX=SLHMQKQNXKAJLX-CMTIAEDTSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276586 SCANS=2919 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276588 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-serine_L-leucine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H54N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)30-26(23-32)28(34)31-25(29(35)36)22-24(2)3/h11-12,24-26,32H,4-10,13-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/b12-11-/t25-,26-/m0/s1 INCHIAUX=XJMRKCMQRKAVIG-MRMKNCAQSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276588 SCANS=2920 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276590 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_205.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276590 SCANS=2921 54.16613 1270.699951 56.67487 1213.689941 58.226669 1196.869995 63.468342 1175.959961 69.805458 1321.660034 78.842941 1454.130005 84.080963 1350.23999 86.097168 11864.589844 91.054939 3538.659912 92.547859 2073.110107 95.049583 2254.899902 108.648987 1556.160034 108.790947 1486.410034 112.112312 2849.310059 119.049423 10141.219727 123.044243 19045.449219 129.138657 1779.76001 132.102234 13856.709961 134.030624 1366.949951 136.075775 60457.648438 144.013641 5817.240234 144.997375 3425.449951 147.043808 7053.189941 165.040741 3178.959961 165.054657 53059.640625 182.0811 62529.988281 182.097275 3167.679932 183.676453 1516.48999 212.077148 1696.380005 232.231216 1513.469971 240.232346 4272.350098 250.646912 1494.119995 268.263672 1818.869995 313.323059 2225.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276593 PEPMASS=581.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-proline_L-aspartic acid (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C33H60N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(36)35-26-23-24-29(35)32(39)34-28(33(40)41)27-31(37)38/h28-29H,2-27H2,1H3,(H,34,39)(H,37,38)(H,40,41)/t28-,29-/m0/s1 INCHIAUX=WXEBKBPXCXQGGQ-VMPREFPWSA-N PUBMED=AP_205.mzML:scan:3097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276593 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276593 SCANS=2922 52.663361 1650.410034 55.055222 2966.300049 67.054863 2437.419922 70.065689 3589.280029 79.054604 4482.310059 80.076553 1974.76001 80.540627 1976.719971 81.070633 12846.139648 83.086143 3471.330078 87.044601 9875.94043 91.05481 6342.97998 93.070343 16496.710938 95.08606 16209.360352 104.071053 38349.929688 105.055054 4892.180176 105.070267 17560.970703 107.085938 23489.689453 107.725723 1967.199951 109.101547 10125.5 112.111992 3601.26001 113.450249 2445.850098 116.070999 41145.910156 117.070183 5735.919922 119.085701 20371.980469 121.101662 14020.870117 123.117249 6480.540039 128.062241 2660.120117 129.069778 2532.080078 130.086731 4584.870117 131.085632 14531.849609 133.101196 16590.619141 135.117249 12124.889648 137.132767 2117.939941 143.085587 17689.849609 145.101212 30074.830078 145.561996 2211.879883 147.116959 27830.5 149.132187 11231.75 156.102814 5337.290039 157.100952 27983.009766 158.106506 3423.689941 158.117813 37376.390625 159.103424 2924.52002 159.116745 48546.710938 159.129013 4148.859863 161.132492 16342.889648 163.148224 3651.379883 171.117218 17251.919922 173.132782 19323.910156 175.148254 8262.519531 181.827393 2387.459961 183.117004 4185.529785 185.132462 14386.719727 187.147446 10908.620117 189.164047 7849.470215 197.132172 8873.55957 198.149109 3743.570068 199.148132 215642.15625 201.163788 25275.349609 211.14827 5850.72998 213.163513 41808.511719 213.696915 2130.320068 215.179123 23986.640625 216.174744 13195.019531 218.190964 3772.179932 224.164963 2251.0 225.164139 7500.22998 227.179642 21194.589844 229.194794 3944.52002 239.179428 14818.129883 241.194855 9176.480469 253.195206 22288.289062 254.202271 2882.98999 255.2108 4405.52002 264.197998 2442.659912 267.21109 5719.649902 283.240875 15793.639648 290.211639 4504.049805 302.211395 13349.05957 304.227722 6108.330078 309.257416 163819.171875 318.24295 4671.189941 322.31015 3560.02002 326.284332 48275.871094 340.357697 14348.379883 344.293671 3528.98999 380.294006 9468.759766 396.421051 4094.22998 409.065857 2476.459961 412.320923 599409.25 430.33194 49228.519531 448.343292 18188.169922 479.333252 7457.080078 524.765747 2557.840088 528.404297 22501.349609 546.414612 6372.720215 551.702942 3135.080078 564.423889 5040.129883 581.398254 7209.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016276595 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-threonine_L-proline (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(33)30-27(24(2)32)28(34)31-23-20-21-25(31)29(35)36/h24-25,27,32H,3-23H2,1-2H3,(H,30,33)(H,35,36)/t24-,25+,27+/m1/s1 INCHIAUX=YXXNSXUXCMQVSX-OBDYRVMHSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276595 SCANS=2923 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276597 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-leucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)31-22-19-20-26(31)28(33)30-25(29(34)35)23-24(2)3/h24-26H,4-23H2,1-3H3,(H,30,33)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=FLERYMKJGHEWPJ-UIOOFZCWSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276597 SCANS=2924 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276599 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-23(20-21-25(32)33)27(34)30-26(22(2)3)28(35)36/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/p-1/b12-11-/t23-,26-/m0/s1 INCHIAUX=ICZCIZPZWOXDNB-DZLQFSGCSA-M PUBMED=AP_205.mzML:scan:2931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276599 SCANS=2925 54.654869 1573.650024 61.240799 1722.869995 72.179733 1503.069946 72.926437 1553.839966 74.857597 1623.160034 75.780693 1789.680054 104.070808 1801.540039 145.10173 1933.359985 158.117661 2472.330078 173.13176 2193.370117 199.148361 14083.040039 201.164139 2328.669922 215.176636 1843.780029 243.203018 1816.839966 249.328339 2083.949951 253.194504 2198.629883 257.930023 1880.51001 309.259003 9107.389648 326.284576 2995.790039 375.211456 2012.609985 402.056732 2355.550049 412.320709 42608.71875 417.905426 2087.75 430.328461 4257.299805 448.346008 2132.100098 458.326691 6090.47998 476.340973 3494.889893 494.348236 2533.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016276600 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-aspartic acid (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-9(15)13-7(3)11(18)14-8(12(19)20)5-10(16)17/h6-8H,4-5H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1 INCHIAUX=CINZKBFFYOMBNU-YUMQZZPRSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276600 SCANS=2926 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276602 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(2)3)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=WFXCPULRTRVFSX-YTMVLYRLSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276602 SCANS=2927 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276604 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(2)3)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=WFXCPULRTRVFSX-YTMVLYRLSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276604 SCANS=2928 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276606 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H56N2O5/c1-4-6-7-17-22-28(36)23-18-12-10-8-9-11-13-19-24-30(37)34-29(25-27-20-15-14-16-21-27)32(38)35-31(33(39)40)26(3)5-2/h14-16,20-21,26,28-29,31,36H,4-13,17-19,22-25H2,1-3H3,(H,34,37)(H,35,38)(H,39,40)/t26-,28?,29-,31-/m0/s1 INCHIAUX=NADJIBSVCRHZOJ-AHIBODCCSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276606 SCANS=2929 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276609 PEPMASS=439.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_glycine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C25H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)27-22(2)25(31)26-21-24(29)30/h10-11,22H,3-9,12-21H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/b11-10-/t22-/m0/s1 INCHIAUX=HQPMPVZZAVOLHV-YRBAHSOBSA-N PUBMED=AP_205.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276609 SCANS=2930 53.95295 1256.01001 63.892971 1357.969971 71.023613 1534.5 72.045174 2300.76001 80.07061 1407.390015 81.070663 1918.0 82.710327 1685.180054 88.537422 1999.72998 93.070419 2807.26001 95.086166 3309.919922 105.070213 5069.990234 107.085907 5914.089844 109.101059 2030.109985 114.091553 9376.740234 119.085587 5655.890137 121.10099 2934.909912 131.085434 3154.0 133.101639 2529.850098 135.116669 2451.600098 143.085205 2244.76001 145.101425 7637.140137 147.116531 6789.549805 149.132629 2071.429932 154.12207 2140.310059 157.101303 6584.279785 159.117035 11162.360352 161.132111 3183.350098 171.116776 4153.830078 173.132843 4864.439941 175.147781 2929.959961 185.133041 3432.110107 187.148285 2431.070068 199.147949 33876.621094 201.163773 4327.709961 211.149429 2298.040039 213.163742 7452.589844 215.17897 4689.52002 216.174683 3758.23999 222.742706 2114.030029 225.163986 1991.329956 227.178711 5005.799805 239.179337 2551.73999 241.195297 1963.640015 253.194763 3915.629883 258.184692 4584.810059 274.215393 2414.97998 283.239563 3005.340088 309.257355 29665.369141 326.283813 4662.959961 349.403473 1705.290039 368.294769 113071.898438 386.304565 26536.449219 404.31546 2313.060059 422.325165 2996.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016276611 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276611 SCANS=2931 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276613 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-alanine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)31-27(24(3)6-2)28(33)30-25(4)29(34)35/h13-14,24-25,27H,5-12,15-23H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/b14-13-/t24-,25+,27-/m1/s1 INCHIAUX=UDGVYMKVQPBIFR-XSQCDTSDSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276613 SCANS=2932 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276614 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(2)3)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t31-,33-/m0/s1 INCHIAUX=FEFYYSRBHMHSCF-WEZIJMHWSA-N PUBMED=AP_205.mzML:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276614 SCANS=2933 66.814087 2131.040039 67.054916 8546.040039 69.07048 8221.820312 70.065697 8369.320312 72.081421 2268.570068 76.848846 2387.23999 79.055038 12209.169922 81.070648 21035.820312 83.085968 5622.330078 87.620377 1996.280029 88.112419 2593.610107 91.054764 9878.519531 93.07045 18189.699219 95.049553 7669.560059 95.086113 22252.779297 96.081451 14310.830078 97.065117 8007.509766 99.080833 4845.180176 107.085876 29808.0 109.101608 17188.820312 110.096313 3316.149902 112.07608 36985.570312 112.112282 8140.680176 116.107002 6360.790039 117.070091 7551.02002 119.085777 26766.470703 121.101341 25462.119141 123.116943 10583.150391 124.075974 12725.929688 129.069962 7012.22998 131.085709 21464.900391 133.101089 21089.269531 135.116837 15628.400391 137.095749 4425.580078 137.131836 3293.48999 138.090942 4185.609863 142.077759 4565.52002 143.085663 29773.75 144.093246 3385.540039 145.090591 4631.359863 145.101257 45446.988281 147.116867 34266.328125 149.132309 10019.400391 155.085892 5431.910156 157.101288 43415.421875 158.108353 3141.629883 159.116837 60481.359375 161.132401 24172.589844 163.148056 7758.680176 164.10704 5891.209961 166.12262 40219.25 168.371841 2489.23999 169.100937 9573.040039 170.153992 9087.080078 171.116714 35535.609375 173.132599 23513.480469 175.14798 10901.519531 177.43515 2592.060059 183.116608 9064.839844 184.125137 3347.350098 185.132614 21586.140625 187.148132 19384.839844 189.163284 8733.919922 197.13205 13026.780273 199.148148 325278.15625 201.163727 29975.169922 203.179413 3246.030029 206.153976 3952.050049 211.148285 9196.509766 213.163589 54926.710938 215.179245 30217.730469 216.175262 7047.660156 225.164322 11594.150391 227.17923 22579.439453 229.194305 6192.419922 232.208221 3121.550049 237.163895 3914.040039 239.179352 15875.509766 241.194824 10701.790039 246.185455 4456.089844 249.164276 2844.159912 253.194916 27815.890625 258.185364 3140.560059 265.193726 3214.580078 267.210663 8096.279785 281.226166 6600.100098 283.24234 19918.650391 298.215637 5080.609863 309.257599 172061.84375 310.216614 9070.480469 312.232178 7722.240234 314.246643 3922.139893 324.932556 2650.199951 326.247803 6717.419922 326.283752 66402.671875 344.297455 3000.48999 366.277771 3517.840088 420.326019 733229.375 424.357422 112091.523438 438.336853 48901.589844 438.391144 1533.329956 442.367371 4838.399902 456.345612 11708.650391 536.408264 12017.839844 554.418518 7330.490234 572.43042 4562.759766 587.254517 2817.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276616 PEPMASS=592.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-phenylalanine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C34H58N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-32(38)35-30(27-29-24-21-20-22-25-29)33(39)36-31(28-37)34(40)41/h20-22,24-25,30-31,37H,2-19,23,26-28H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=XULMRNSOKLYRTJ-CONSDPRKSA-N PUBMED=AP_205.mzML:scan:3091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276616 SCANS=2934 63.488079 1691.219971 81.070717 3114.850098 83.049919 8962.549805 90.942299 1924.640015 93.070534 3415.47998 95.086151 4880.859863 100.076408 6650.950195 105.070457 3583.98999 107.079529 1924.900024 107.086082 7700.339844 112.075867 5067.120117 117.071152 2315.879883 119.085823 5070.22998 121.101547 3964.459961 123.117317 2875.899902 131.085907 3061.540039 133.100906 2004.869995 143.085892 4684.470215 145.101807 6540.540039 147.117188 4159.950195 152.107941 2034.540039 154.122772 7189.549805 157.101807 8189.779785 159.11702 13246.860352 161.133148 5705.310059 171.117386 3535.050049 173.132843 4424.810059 175.148483 2902.949951 185.133102 4216.609863 199.148102 53274.941406 201.164597 5637.02002 203.406403 2009.98999 213.163605 10323.990234 215.180542 7169.490234 227.179733 4792.569824 229.785645 2356.419922 239.179901 2720.280029 253.196289 3197.870117 298.218353 5036.839844 300.232544 4087.550049 309.257202 31468.960938 314.24649 3001.570068 326.283691 13431.05957 408.325897 175072.171875 426.335938 18517.689453 426.387878 2621.159912 444.34729 5846.140137 459.205322 2311.040039 573.183228 2082.340088 591.809692 2326.310059 592.428162 23064.800781 618.630798 2725.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016276619 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_205.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276619 SCANS=2935 54.16613 1270.699951 56.67487 1213.689941 58.226669 1196.869995 63.468342 1175.959961 69.805458 1321.660034 78.842941 1454.130005 84.080963 1350.23999 86.097168 11864.589844 91.054939 3538.659912 92.547859 2073.110107 95.049583 2254.899902 108.648987 1556.160034 108.790947 1486.410034 112.112312 2849.310059 119.049423 10141.219727 123.044243 19045.449219 129.138657 1779.76001 132.102234 13856.709961 134.030624 1366.949951 136.075775 60457.648438 144.013641 5817.240234 144.997375 3425.449951 147.043808 7053.189941 165.040741 3178.959961 165.054657 53059.640625 182.0811 62529.988281 182.097275 3167.679932 183.676453 1516.48999 212.077148 1696.380005 232.231216 1513.469971 240.232346 4272.350098 250.646912 1494.119995 268.263672 1818.869995 313.323059 2225.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276621 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)30-25(22-23(2)3)28(33)31-27(24(4)5)29(34)35/h13-14,23-25,27H,6-12,15-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b14-13-/t25-,27-/m0/s1 INCHIAUX=LWGLJRQTXMXTHC-SNIRKXTNSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276621 SCANS=2936 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276623 PEPMASS=439.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-isoleucine_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCCCCCCCCCC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C25H46N2O4/c1-5-20(4)23(24(29)27-18-14-16-21(27)25(30)31)26-22(28)17-13-11-9-7-6-8-10-12-15-19(2)3/h19-21,23H,5-18H2,1-4H3,(H,26,28)(H,30,31)/t20-,21+,23-/m1/s1 INCHIAUX=YFINAHOVQHTJBE-FUPPJEDESA-N PUBMED=AP_205.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276623 SCANS=2937 53.95295 1256.01001 63.892971 1357.969971 71.023613 1534.5 72.045174 2300.76001 80.07061 1407.390015 81.070663 1918.0 82.710327 1685.180054 88.537422 1999.72998 93.070419 2807.26001 95.086166 3309.919922 105.070213 5069.990234 107.085907 5914.089844 109.101059 2030.109985 114.091553 9376.740234 119.085587 5655.890137 121.10099 2934.909912 131.085434 3154.0 133.101639 2529.850098 135.116669 2451.600098 143.085205 2244.76001 145.101425 7637.140137 147.116531 6789.549805 149.132629 2071.429932 154.12207 2140.310059 157.101303 6584.279785 159.117035 11162.360352 161.132111 3183.350098 171.116776 4153.830078 173.132843 4864.439941 175.147781 2929.959961 185.133041 3432.110107 187.148285 2431.070068 199.147949 33876.621094 201.163773 4327.709961 211.149429 2298.040039 213.163742 7452.589844 215.17897 4689.52002 216.174683 3758.23999 222.742706 2114.030029 225.163986 1991.329956 227.178711 5005.799805 239.179337 2551.73999 241.195297 1963.640015 253.194763 3915.629883 258.184692 4584.810059 274.215393 2414.97998 283.239563 3005.340088 309.257355 29665.369141 326.283813 4662.959961 349.403473 1705.290039 368.294769 113071.898438 386.304565 26536.449219 404.31546 2313.060059 422.325165 2996.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016276625 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25+,27-/m1/s1 INCHIAUX=GHJAVEOAJPIQCK-OWUIDRKTSA-N PUBMED=AP_205.mzML:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276625 SCANS=2938 64.33828 1660.189941 69.034286 13094.290039 81.07048 2696.97998 86.06076 7179.450195 90.97731 5346.330078 93.070549 5212.209961 95.086052 3925.959961 98.060448 12345.30957 105.070457 5166.419922 107.08593 7062.350098 109.101532 4593.939941 112.075844 3635.639893 117.07045 2012.319946 119.085823 6894.47998 120.704422 1871.589966 121.101578 4993.810059 122.42334 1991.329956 123.117203 1776.859985 131.085693 5574.430176 133.101196 6236.279785 135.117065 4449.959961 138.091278 4072.679932 140.107208 15413.259766 143.085541 4320.649902 145.101395 9260.150391 147.117249 8610.639648 149.132233 2967.300049 157.10141 8476.5 159.116959 14163.599609 161.132767 5151.060059 171.116821 5982.970215 173.132919 8269.099609 175.148148 2064.649902 180.137497 3479.659912 185.133057 4586.5 187.148712 3766.540039 197.133011 2882.899902 199.148361 37743.539062 201.163284 4743.040039 213.163284 12407.839844 215.179626 6035.149902 220.934982 4034.25 227.179825 6668.029785 239.178604 2017.26001 241.19516 2868.389893 253.195557 4183.680176 271.207153 2189.860107 283.242462 3737.290039 284.200958 5450.790039 286.216125 2046.790039 288.922852 3677.830078 309.257416 46938.019531 319.266815 1988.310059 327.267456 2641.01001 394.310394 139336.671875 412.320618 30500.390625 430.330414 4564.240234 448.34198 3109.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016276627 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-leucine_L-alanine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-14-17-23(30)18-15-12-10-8-9-11-13-16-19-25(31)29-24(20-21(2)3)26(32)28-22(4)27(33)34/h12,15,21-24,30H,5-11,13-14,16-20H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)/b15-12-/t22-,23+,24-/m0/s1 INCHIAUX=GXDWUCJVLSUVCJ-BFYXDFKPSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276627 SCANS=2939 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276629 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-leucine_L-alanine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-14-17-23(30)18-15-12-10-8-9-11-13-16-19-25(31)29-24(20-21(2)3)26(32)28-22(4)27(33)34/h12,15,21-24,30H,5-11,13-14,16-20H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)/b15-12-/t22-,23+,24-/m0/s1 INCHIAUX=GXDWUCJVLSUVCJ-BFYXDFKPSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276629 SCANS=2940 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276632 PEPMASS=483.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-leucine_L-alanine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-14-17-23(30)18-15-12-10-8-9-11-13-16-19-25(31)29-24(20-21(2)3)26(32)28-22(4)27(33)34/h12,15,21-24,30H,5-11,13-14,16-20H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)/b15-12-/t22-,23+,24-/m0/s1 INCHIAUX=GXDWUCJVLSUVCJ-BFYXDFKPSA-N PUBMED=AP_205.mzML:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276632 SCANS=2941 50.308319 1408.23999 93.070747 2040.5 95.086037 2510.899902 104.070831 3240.169922 105.070213 4434.620117 107.085999 3617.850098 116.071091 3847.52002 119.086182 2928.870117 119.989403 1788.839966 121.101479 3321.350098 131.085312 2755.820068 133.101639 2900.439941 145.101532 5517.22998 147.116241 3500.409912 149.742813 1792.51001 157.101273 3254.77002 158.11734 5869.779785 159.117172 8752.75 171.116638 2712.550049 173.131882 3128.879883 175.148056 1930.660034 185.131866 2192.820068 189.164322 2889.100098 196.265671 1984.199951 197.132538 2050.439941 199.147949 17656.730469 201.164322 4252.049805 213.163147 7470.959961 215.180405 4224.899902 232.932724 2253.409912 242.152145 2243.889893 253.19458 4148.029785 263.853027 1694.089966 283.241516 2654.25 302.21106 2341.669922 309.257141 26302.240234 326.283417 3630.23999 352.262848 3641.27002 394.310211 2532.040039 405.51889 1681.449951 412.320862 69908.820312 430.331543 25720.070312 448.342255 11001.650391 466.352539 6146.0 472.898499 1812.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016276634 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C26H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30)27-22(20-29)25(31)28-24(21(2)3)26(32)33/h11-12,21-22,24,29H,4-10,13-20H2,1-3H3,(H,27,30)(H,28,31)(H,32,33)/b12-11-/t22-,24-/m0/s1 INCHIAUX=AIOQWRFFYYQVEI-VJABCOIJSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276634 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276634 SCANS=2942 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276636 PEPMASS=491.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C29H50N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-27(24(5)7-2)28(33)31-26(23(3)4)29(34)35/h11-12,14-15,17-18,23-24,26-27H,6-10,13,16,19-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b12-11-,15-14-,18-17-/t24-,26+,27-/m1/s1 INCHIAUX=BGPUYKXAFBOCRQ-XYEUQHLSSA-N PUBMED=AP_205.mzML:scan:2889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276636 SCANS=2943 55.055019 2312.850098 67.054947 3676.669922 67.514778 1587.170044 68.91774 1716.170044 69.070633 5393.310059 70.065826 4214.27002 78.677071 1964.98999 79.054932 7404.490234 81.070686 12409.75 91.054649 6005.129883 93.070374 11368.209961 95.049988 4711.640137 95.086052 14926.209961 96.081253 7768.240234 96.264648 1696.25 97.065338 3809.280029 97.102173 1646.390015 105.070328 17752.160156 107.085953 21617.5 109.10157 13867.099609 112.07605 22768.289062 112.112358 4360.060059 112.871964 1871.719971 117.070312 2350.280029 119.085823 17159.699219 121.10144 12921.169922 123.117439 5173.890137 124.075653 10532.669922 131.08551 11106.799805 133.101532 14957.169922 135.11705 10179.0 137.096252 3594.0 138.091034 3227.399902 138.239563 2197.790039 142.078201 2144.75 143.085648 17415.130859 145.101196 24432.660156 147.116806 19063.130859 149.132355 8458.150391 155.085907 2366.189941 157.101303 21631.099609 159.116837 26500.0 161.132324 12984.429688 164.10788 3449.040039 166.122787 26025.570312 166.135834 3432.429932 169.101486 2901.639893 171.116547 17555.140625 173.131973 11137.669922 175.14798 6369.299805 183.117249 5523.47998 184.123672 2285.810059 185.132263 10159.950195 187.148758 10256.259766 189.16391 3790.709961 197.132828 8872.009766 199.148163 128110.671875 201.164047 14238.490234 211.148361 5791.490234 213.163727 26376.849609 215.179977 12710.639648 225.164017 5423.240234 227.178879 12289.370117 229.194504 3456.72998 232.169586 2041.51001 239.179138 5847.72998 241.194931 6791.540039 246.18399 3937.169922 253.195312 17424.109375 267.211456 4801.359863 281.226196 2938.929932 283.241425 9636.410156 309.257568 90796.476562 310.217834 2839.350098 312.232086 3968.280029 324.23111 2365.199951 325.812958 2390.830078 326.249573 3857.580078 326.284302 16823.009766 327.267517 3536.290039 356.328125 2449.179932 420.325958 344833.125 438.336456 57525.660156 456.349274 10634.860352 469.403809 2154.610107 474.357941 6652.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016276638 PEPMASS=491.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C29H50N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)31-27(24(4)5)28(33)30-25(29(34)35)22-23(2)3/h10-11,13-14,16-17,23-25,27H,6-9,12,15,18-22H2,1-5H3,(H,30,33)(H,31,32)(H,34,35)/b11-10-,14-13-,17-16-/t25-,27-/m0/s1 INCHIAUX=VOKWEAQKFKLQMH-GCHGEGNUSA-N PUBMED=AP_205.mzML:scan:2889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276638 SCANS=2944 55.055019 2312.850098 67.054947 3676.669922 67.514778 1587.170044 68.91774 1716.170044 69.070633 5393.310059 70.065826 4214.27002 78.677071 1964.98999 79.054932 7404.490234 81.070686 12409.75 91.054649 6005.129883 93.070374 11368.209961 95.049988 4711.640137 95.086052 14926.209961 96.081253 7768.240234 96.264648 1696.25 97.065338 3809.280029 97.102173 1646.390015 105.070328 17752.160156 107.085953 21617.5 109.10157 13867.099609 112.07605 22768.289062 112.112358 4360.060059 112.871964 1871.719971 117.070312 2350.280029 119.085823 17159.699219 121.10144 12921.169922 123.117439 5173.890137 124.075653 10532.669922 131.08551 11106.799805 133.101532 14957.169922 135.11705 10179.0 137.096252 3594.0 138.091034 3227.399902 138.239563 2197.790039 142.078201 2144.75 143.085648 17415.130859 145.101196 24432.660156 147.116806 19063.130859 149.132355 8458.150391 155.085907 2366.189941 157.101303 21631.099609 159.116837 26500.0 161.132324 12984.429688 164.10788 3449.040039 166.122787 26025.570312 166.135834 3432.429932 169.101486 2901.639893 171.116547 17555.140625 173.131973 11137.669922 175.14798 6369.299805 183.117249 5523.47998 184.123672 2285.810059 185.132263 10159.950195 187.148758 10256.259766 189.16391 3790.709961 197.132828 8872.009766 199.148163 128110.671875 201.164047 14238.490234 211.148361 5791.490234 213.163727 26376.849609 215.179977 12710.639648 225.164017 5423.240234 227.178879 12289.370117 229.194504 3456.72998 232.169586 2041.51001 239.179138 5847.72998 241.194931 6791.540039 246.18399 3937.169922 253.195312 17424.109375 267.211456 4801.359863 281.226196 2938.929932 283.241425 9636.410156 309.257568 90796.476562 310.217834 2839.350098 312.232086 3968.280029 324.23111 2365.199951 325.812958 2390.830078 326.249573 3857.580078 326.284302 16823.009766 327.267517 3536.290039 356.328125 2449.179932 420.325958 344833.125 438.336456 57525.660156 456.349274 10634.860352 469.403809 2154.610107 474.357941 6652.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016276640 PEPMASS=581.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C33H60N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(36)34-28(32(38)39)27-31(37)35-26-23-24-29(35)33(40)41/h28-29H,2-27H2,1H3,(H,34,36)(H,38,39)(H,40,41)/p-1/t28-,29-/m0/s1 INCHIAUX=SBDFOLFXYSZJGS-VMPREFPWSA-M PUBMED=AP_205.mzML:scan:3097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276640 SCANS=2945 52.663361 1650.410034 55.055222 2966.300049 67.054863 2437.419922 70.065689 3589.280029 79.054604 4482.310059 80.076553 1974.76001 80.540627 1976.719971 81.070633 12846.139648 83.086143 3471.330078 87.044601 9875.94043 91.05481 6342.97998 93.070343 16496.710938 95.08606 16209.360352 104.071053 38349.929688 105.055054 4892.180176 105.070267 17560.970703 107.085938 23489.689453 107.725723 1967.199951 109.101547 10125.5 112.111992 3601.26001 113.450249 2445.850098 116.070999 41145.910156 117.070183 5735.919922 119.085701 20371.980469 121.101662 14020.870117 123.117249 6480.540039 128.062241 2660.120117 129.069778 2532.080078 130.086731 4584.870117 131.085632 14531.849609 133.101196 16590.619141 135.117249 12124.889648 137.132767 2117.939941 143.085587 17689.849609 145.101212 30074.830078 145.561996 2211.879883 147.116959 27830.5 149.132187 11231.75 156.102814 5337.290039 157.100952 27983.009766 158.106506 3423.689941 158.117813 37376.390625 159.103424 2924.52002 159.116745 48546.710938 159.129013 4148.859863 161.132492 16342.889648 163.148224 3651.379883 171.117218 17251.919922 173.132782 19323.910156 175.148254 8262.519531 181.827393 2387.459961 183.117004 4185.529785 185.132462 14386.719727 187.147446 10908.620117 189.164047 7849.470215 197.132172 8873.55957 198.149109 3743.570068 199.148132 215642.15625 201.163788 25275.349609 211.14827 5850.72998 213.163513 41808.511719 213.696915 2130.320068 215.179123 23986.640625 216.174744 13195.019531 218.190964 3772.179932 224.164963 2251.0 225.164139 7500.22998 227.179642 21194.589844 229.194794 3944.52002 239.179428 14818.129883 241.194855 9176.480469 253.195206 22288.289062 254.202271 2882.98999 255.2108 4405.52002 264.197998 2442.659912 267.21109 5719.649902 283.240875 15793.639648 290.211639 4504.049805 302.211395 13349.05957 304.227722 6108.330078 309.257416 163819.171875 318.24295 4671.189941 322.31015 3560.02002 326.284332 48275.871094 340.357697 14348.379883 344.293671 3528.98999 380.294006 9468.759766 396.421051 4094.22998 409.065857 2476.459961 412.320923 599409.25 430.33194 49228.519531 448.343292 18188.169922 479.333252 7457.080078 524.765747 2557.840088 528.404297 22501.349609 546.414612 6372.720215 551.702942 3135.080078 564.423889 5040.129883 581.398254 7209.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016276642 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-alanine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C26H48N2O5/c1-5-6-7-14-17-22(29)18-15-12-10-8-9-11-13-16-19-23(30)27-21(4)25(31)28-24(20(2)3)26(32)33/h12,15,20-22,24,29H,5-11,13-14,16-19H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/b15-12-/t21-,22+,24-/m0/s1 INCHIAUX=CZLFXSHKOQIVIZ-OPBYQUETSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276642 SCANS=2946 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276645 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_205.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276645 SCANS=2947 54.16613 1270.699951 56.67487 1213.689941 58.226669 1196.869995 63.468342 1175.959961 69.805458 1321.660034 78.842941 1454.130005 84.080963 1350.23999 86.097168 11864.589844 91.054939 3538.659912 92.547859 2073.110107 95.049583 2254.899902 108.648987 1556.160034 108.790947 1486.410034 112.112312 2849.310059 119.049423 10141.219727 123.044243 19045.449219 129.138657 1779.76001 132.102234 13856.709961 134.030624 1366.949951 136.075775 60457.648438 144.013641 5817.240234 144.997375 3425.449951 147.043808 7053.189941 165.040741 3178.959961 165.054657 53059.640625 182.0811 62529.988281 182.097275 3167.679932 183.676453 1516.48999 212.077148 1696.380005 232.231216 1513.469971 240.232346 4272.350098 250.646912 1494.119995 268.263672 1818.869995 313.323059 2225.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276648 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-threonine_glycine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C26H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(30)28-25(22(2)29)26(33)27-21-24(31)32/h10-11,22,25,29H,3-9,12-21H2,1-2H3,(H,27,33)(H,28,30)(H,31,32)/b11-10-/t22-,25+/m1/s1 INCHIAUX=IHFYFBPROOIDFA-PKZIBHLFSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276648 SCANS=2948 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276650 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-tyrosine_L-valine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)36-31(27-29-23-25-30(38)26-24-29)34(40)37-33(28(2)3)35(41)42/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t31-,33-/m0/s1 INCHIAUX=ZSPHZVLZJCOULQ-WEZIJMHWSA-N PUBMED=AP_205.mzML:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276650 SCANS=2949 66.814087 2131.040039 67.054916 8546.040039 69.07048 8221.820312 70.065697 8369.320312 72.081421 2268.570068 76.848846 2387.23999 79.055038 12209.169922 81.070648 21035.820312 83.085968 5622.330078 87.620377 1996.280029 88.112419 2593.610107 91.054764 9878.519531 93.07045 18189.699219 95.049553 7669.560059 95.086113 22252.779297 96.081451 14310.830078 97.065117 8007.509766 99.080833 4845.180176 107.085876 29808.0 109.101608 17188.820312 110.096313 3316.149902 112.07608 36985.570312 112.112282 8140.680176 116.107002 6360.790039 117.070091 7551.02002 119.085777 26766.470703 121.101341 25462.119141 123.116943 10583.150391 124.075974 12725.929688 129.069962 7012.22998 131.085709 21464.900391 133.101089 21089.269531 135.116837 15628.400391 137.095749 4425.580078 137.131836 3293.48999 138.090942 4185.609863 142.077759 4565.52002 143.085663 29773.75 144.093246 3385.540039 145.090591 4631.359863 145.101257 45446.988281 147.116867 34266.328125 149.132309 10019.400391 155.085892 5431.910156 157.101288 43415.421875 158.108353 3141.629883 159.116837 60481.359375 161.132401 24172.589844 163.148056 7758.680176 164.10704 5891.209961 166.12262 40219.25 168.371841 2489.23999 169.100937 9573.040039 170.153992 9087.080078 171.116714 35535.609375 173.132599 23513.480469 175.14798 10901.519531 177.43515 2592.060059 183.116608 9064.839844 184.125137 3347.350098 185.132614 21586.140625 187.148132 19384.839844 189.163284 8733.919922 197.13205 13026.780273 199.148148 325278.15625 201.163727 29975.169922 203.179413 3246.030029 206.153976 3952.050049 211.148285 9196.509766 213.163589 54926.710938 215.179245 30217.730469 216.175262 7047.660156 225.164322 11594.150391 227.17923 22579.439453 229.194305 6192.419922 232.208221 3121.550049 237.163895 3914.040039 239.179352 15875.509766 241.194824 10701.790039 246.185455 4456.089844 249.164276 2844.159912 253.194916 27815.890625 258.185364 3140.560059 265.193726 3214.580078 267.210663 8096.279785 281.226166 6600.100098 283.24234 19918.650391 298.215637 5080.609863 309.257599 172061.84375 310.216614 9070.480469 312.232178 7722.240234 314.246643 3922.139893 324.932556 2650.199951 326.247803 6717.419922 326.283752 66402.671875 344.297455 3000.48999 366.277771 3517.840088 420.326019 733229.375 424.357422 112091.523438 438.336853 48901.589844 438.391144 1533.329956 442.367371 4838.399902 456.345612 11708.650391 536.408264 12017.839844 554.418518 7330.490234 572.43042 4562.759766 587.254517 2817.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276652 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_205.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276652 SCANS=2950 52.051769 1277.170044 55.806252 1573.51001 77.039574 2714.679932 85.979263 1582.02002 91.054817 31511.220703 92.548203 2664.330078 93.070427 80686.648438 95.049599 12255.339844 103.054672 48123.449219 105.045059 4139.0 107.049347 3028.149902 110.831398 1580.439941 118.065041 3147.719971 119.049423 5088.870117 120.427307 1893.689941 121.065041 1099119.375 135.043793 4783.649902 146.060303 19602.039062 147.04451 5073.689941 149.096039 49132.820312 164.070526 456548.84375 165.054611 20892.970703 174.091034 2419.939941 192.101761 41718.601562 193.085953 130963.820312 198.186111 2077.060059 208.060364 87624.203125 226.07312 3498.800049 236.091614 805167.6875 254.101486 8267.679688 282.133972 18631.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016276654 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_D-isoleucine_L-valine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C29H54N2O5/c1-6-8-9-16-19-24(32)20-17-14-12-10-11-13-15-18-21-25(33)30-27(23(5)7-2)28(34)31-26(22(3)4)29(35)36/h14,17,22-24,26-27,32H,6-13,15-16,18-21H2,1-5H3,(H,30,33)(H,31,34)(H,35,36)/b17-14-/t23-,24-,26+,27-/m1/s1 INCHIAUX=MVNCVWAJRANIQK-FVDWZOKOSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276654 SCANS=2951 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276656 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_205.mzML:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276656 SCANS=2952 54.184639 1334.800049 60.955971 1299.23999 84.088928 1295.219971 89.060463 9038.429688 89.285156 1327.079956 98.984398 1681.01001 102.208359 1340.140015 121.717247 1550.880005 126.341698 1535.859985 133.086029 9583.200195 144.044449 36903.699219 146.060303 2594.340088 147.884232 1548.140015 171.055069 1987.619995 174.054779 2597.600098 177.112595 3636.360107 187.050568 5670.939941 199.050293 63733.378906 230.707367 1702.900024 240.23114 2510.679932 241.23555 7417.589844 255.112335 8970.599609 298.119171 16194.530273 327.201019 2500.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016276658 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-isoleucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-28(25(3)4)30(35)33-29(31(36)37)26(5)7-2/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=ZVNOOXRWYTYAIZ-OGARUXHRSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276658 SCANS=2953 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276660 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-isoleucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-28(25(3)4)30(35)33-29(31(36)37)26(5)7-2/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=ZVNOOXRWYTYAIZ-OGARUXHRSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276660 SCANS=2954 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276662 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-serine_L-alanine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-23(21-29)25(31)27-22(2)26(32)33/h10-11,22-23,29H,3-9,12-21H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/b11-10-/t22-,23-/m0/s1 INCHIAUX=TZAQSXYWPPSUEN-NXDWNWMYSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276662 SCANS=2955 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276664 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-isoleucine_L-alanine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-5-7-8-15-18-23(30)19-16-13-11-9-10-12-14-17-20-24(31)29-25(21(3)6-2)26(32)28-22(4)27(33)34/h13,16,21-23,25,30H,5-12,14-15,17-20H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)/b16-13-/t21-,22-,23+,25-/m0/s1 INCHIAUX=DAPSPYVWYOTMFY-IQOJDNIWSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276664 SCANS=2956 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276666 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-isoleucine_L-alanine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-5-7-8-15-18-23(30)19-16-13-11-9-10-12-14-17-20-24(31)29-25(21(3)6-2)26(32)28-22(4)27(33)34/h13,16,21-23,25,30H,5-12,14-15,17-20H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)/b16-13-/t21-,22-,23+,25-/m0/s1 INCHIAUX=DAPSPYVWYOTMFY-IQOJDNIWSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276666 SCANS=2957 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276668 PEPMASS=483.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-isoleucine_L-alanine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-5-7-8-15-18-23(30)19-16-13-11-9-10-12-14-17-20-24(31)29-25(21(3)6-2)26(32)28-22(4)27(33)34/h13,16,21-23,25,30H,5-12,14-15,17-20H2,1-4H3,(H,28,32)(H,29,31)(H,33,34)/b16-13-/t21-,22-,23+,25-/m0/s1 INCHIAUX=DAPSPYVWYOTMFY-IQOJDNIWSA-N PUBMED=AP_205.mzML:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276668 SCANS=2958 50.308319 1408.23999 93.070747 2040.5 95.086037 2510.899902 104.070831 3240.169922 105.070213 4434.620117 107.085999 3617.850098 116.071091 3847.52002 119.086182 2928.870117 119.989403 1788.839966 121.101479 3321.350098 131.085312 2755.820068 133.101639 2900.439941 145.101532 5517.22998 147.116241 3500.409912 149.742813 1792.51001 157.101273 3254.77002 158.11734 5869.779785 159.117172 8752.75 171.116638 2712.550049 173.131882 3128.879883 175.148056 1930.660034 185.131866 2192.820068 189.164322 2889.100098 196.265671 1984.199951 197.132538 2050.439941 199.147949 17656.730469 201.164322 4252.049805 213.163147 7470.959961 215.180405 4224.899902 232.932724 2253.409912 242.152145 2243.889893 253.19458 4148.029785 263.853027 1694.089966 283.241516 2654.25 302.21106 2341.669922 309.257141 26302.240234 326.283417 3630.23999 352.262848 3641.27002 394.310211 2532.040039 405.51889 1681.449951 412.320862 69908.820312 430.331543 25720.070312 448.342255 11001.650391 466.352539 6146.0 472.898499 1812.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016276670 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_205.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276670 SCANS=2959 51.0242 2521.110107 52.114151 1600.140015 62.941608 1522.199951 68.198669 1648.119995 77.039291 4339.200195 79.055008 7304.97998 84.081688 2646.560059 90.845016 2194.100098 91.054581 10762.129883 93.070503 20381.910156 95.049583 8224.889648 95.206711 1847.790039 103.054657 108527.226562 105.04525 2522.5 107.049583 31570.75 119.073257 2433.070068 120.081047 2374755.0 131.04921 66711.75 131.059158 3259.219971 147.133331 2277.340088 148.076553 2089.169922 149.059799 62235.78125 164.919891 2439.350098 166.086273 1240080.5 181.627502 1965.069946 208.242401 1827.859985 211.142471 2026.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016276672 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_205.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276672 SCANS=2960 70.13224 1297.599976 80.923286 1416.089966 92.547569 2177.370117 110.893471 1650.01001 124.91082 1596.060059 129.409546 1501.119995 129.635361 1440.819946 160.075562 7847.009766 164.920059 1895.98999 188.068207 127028.226562 244.666107 1615.040039 274.615631 1700.719971 337.921356 1372.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016276675 PEPMASS=551.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H62N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30(36)34-31(28(3)5-2)32(37)35-27-24-25-29(35)33(38)39/h28-29,31H,4-27H2,1-3H3,(H,34,36)(H,38,39)/t28-,29-,31-/m0/s1 INCHIAUX=NUEOQLFDWPGPDE-QMOZSOIISA-N PUBMED=AP_205.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276675 SCANS=2961 54.905762 1730.079956 71.435158 1624.920044 78.741287 1897.589966 82.27932 2061.429932 99.09169 1716.140015 99.882973 1716.0 105.07003 2180.310059 117.10685 1890.869995 133.102203 2237.179932 135.289352 1908.880005 144.138031 3053.409912 157.101791 2016.719971 159.116806 2308.340088 165.940811 1750.079956 198.18512 2385.070068 199.148651 6550.049805 201.163376 1969.630005 211.149445 2344.280029 213.164948 2475.199951 249.660583 1776.400024 309.25708 10638.830078 326.284515 4300.27002 452.387787 26739.029297 470.399445 5635.990234 576.177368 2101.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016276677 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-leucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h26-28H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=BBJYUSSXAOEDOQ-NSOVKSMOSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276677 SCANS=2962 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276679 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-leucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h26-28H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=BBJYUSSXAOEDOQ-NSOVKSMOSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276679 SCANS=2963 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276681 PEPMASS=497.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-valine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O5/c1-4-5-6-13-17-23(31)18-14-11-9-7-8-10-12-15-20-25(32)29-26(22(2)3)27(33)30-21-16-19-24(30)28(34)35/h22-24,26,31H,4-21H2,1-3H3,(H,29,32)(H,34,35)/t23?,24-,26-/m0/s1 INCHIAUX=LLLPZQMXZCZBRP-VNNQTNQMSA-N PUBMED=AP_205.mzML:scan:2370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276681 SCANS=2964 51.502659 1467.630005 62.605862 1499.22998 85.1064 1811.170044 131.060959 1704.439941 150.713516 1690.030029 177.583206 1676.599976 199.148438 7027.759766 309.258514 7297.100098 412.320374 29437.599609 415.634705 1894.599976 430.331238 7717.850098 446.317749 2192.699951 448.398529 1854.390015 471.291809 2325.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016276683 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m0/s1 INCHIAUX=AUAVPDRQCCQGBZ-UFZATIKXSA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276683 SCANS=2965 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276685 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-threonine_L-alanine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(23(3)30)26(32)28-22(2)27(33)34/h11-12,22-23,25,30H,4-10,13-21H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/b12-11-/t22-,23+,25-/m0/s1 INCHIAUX=CIAJPTOQBJWSSC-VMJRHTHTSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276685 SCANS=2966 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276687 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-threonine_L-alanine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(23(3)30)26(32)28-22(2)27(33)34/h11-12,22-23,25,30H,4-10,13-21H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/b12-11-/t22-,23+,25-/m0/s1 INCHIAUX=CIAJPTOQBJWSSC-VMJRHTHTSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276687 SCANS=2967 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276690 PEPMASS=507.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)32-24-21-22-26(32)29(34)31-28(25(2)3)30(35)36/h11-12,25-26,28H,4-10,13-24H2,1-3H3,(H,31,34)(H,35,36)/b12-11-/t26-,28-/m0/s1 INCHIAUX=GRTBUUGSDMJRCY-FBNHFGBFSA-N PUBMED=AP_205.mzML:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276690 SCANS=2968 55.05027 1566.52002 59.854881 1416.119995 61.97739 1655.25 70.065819 1953.300049 81.070686 1902.839966 87.263397 2015.390015 92.554947 4857.589844 93.070549 2186.449951 95.085968 2526.649902 100.076363 4319.350098 105.070007 3519.709961 107.085823 5681.850098 109.10154 2365.300049 112.076134 2256.590088 119.085838 4402.100098 121.101212 5044.370117 131.085587 2167.75 133.101349 4533.990234 135.116837 3168.25 143.085449 2411.909912 145.101395 8160.399902 147.116943 5565.330078 149.133667 2504.370117 154.122528 9999.519531 157.101227 6734.180176 159.116791 10791.799805 161.132431 2954.669922 168.784866 1849.430054 171.116867 4222.27002 173.132401 5575.049805 175.148071 2125.97998 185.132431 4308.419922 187.148315 3487.439941 197.131851 2188.399902 199.148193 36989.078125 201.164337 4369.859863 213.164062 11899.150391 215.179642 5685.089844 216.173004 2743.060059 218.191071 2257.919922 227.180115 6350.72998 239.850677 2377.699951 241.195023 4431.040039 253.195694 6898.0 283.242554 5872.529785 298.21637 3107.570068 300.232239 2130.52002 309.257599 32141.669922 326.284515 9823.480469 408.325958 151368.421875 426.335999 28024.660156 444.347229 4344.069824 462.358856 4152.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276693 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_205.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276693 SCANS=2969 54.16613 1270.699951 56.67487 1213.689941 58.226669 1196.869995 63.468342 1175.959961 69.805458 1321.660034 78.842941 1454.130005 84.080963 1350.23999 86.097168 11864.589844 91.054939 3538.659912 92.547859 2073.110107 95.049583 2254.899902 108.648987 1556.160034 108.790947 1486.410034 112.112312 2849.310059 119.049423 10141.219727 123.044243 19045.449219 129.138657 1779.76001 132.102234 13856.709961 134.030624 1366.949951 136.075775 60457.648438 144.013641 5817.240234 144.997375 3425.449951 147.043808 7053.189941 165.040741 3178.959961 165.054657 53059.640625 182.0811 62529.988281 182.097275 3167.679932 183.676453 1516.48999 212.077148 1696.380005 232.231216 1513.469971 240.232346 4272.350098 250.646912 1494.119995 268.263672 1818.869995 313.323059 2225.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276696 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-serine_L-leucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)28-24(21-30)26(32)29-23(27(33)34)20-22(2)3/h11-12,22-24,30H,4-10,13-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b12-11-/t23-,24+/m0/s1 INCHIAUX=JPXJQMWYXWFIRA-UPYCOXQISA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276696 SCANS=2970 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276698 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-serine_L-leucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)28-24(21-30)26(32)29-23(27(33)34)20-22(2)3/h11-12,22-24,30H,4-10,13-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b12-11-/t23-,24+/m0/s1 INCHIAUX=JPXJQMWYXWFIRA-UPYCOXQISA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276698 SCANS=2971 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276701 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)31-22-19-20-26(31)28(33)30-25(29(34)35)23-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,33)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=RBEWSPQDXPDFPR-MRMKNCAQSA-N PUBMED=AP_205.mzML:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276701 SCANS=2972 64.33828 1660.189941 69.034286 13094.290039 81.07048 2696.97998 86.06076 7179.450195 90.97731 5346.330078 93.070549 5212.209961 95.086052 3925.959961 98.060448 12345.30957 105.070457 5166.419922 107.08593 7062.350098 109.101532 4593.939941 112.075844 3635.639893 117.07045 2012.319946 119.085823 6894.47998 120.704422 1871.589966 121.101578 4993.810059 122.42334 1991.329956 123.117203 1776.859985 131.085693 5574.430176 133.101196 6236.279785 135.117065 4449.959961 138.091278 4072.679932 140.107208 15413.259766 143.085541 4320.649902 145.101395 9260.150391 147.117249 8610.639648 149.132233 2967.300049 157.10141 8476.5 159.116959 14163.599609 161.132767 5151.060059 171.116821 5982.970215 173.132919 8269.099609 175.148148 2064.649902 180.137497 3479.659912 185.133057 4586.5 187.148712 3766.540039 197.133011 2882.899902 199.148361 37743.539062 201.163284 4743.040039 213.163284 12407.839844 215.179626 6035.149902 220.934982 4034.25 227.179825 6668.029785 239.178604 2017.26001 241.19516 2868.389893 253.195557 4183.680176 271.207153 2189.860107 283.242462 3737.290039 284.200958 5450.790039 286.216125 2046.790039 288.922852 3677.830078 309.257416 46938.019531 319.266815 1988.310059 327.267456 2641.01001 394.310394 139336.671875 412.320618 30500.390625 430.330414 4564.240234 448.34198 3109.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016276703 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-alanine_L-proline (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(32)30-25(2)28(33)31-24-21-22-26(31)29(34)35/h25-26H,3-24H2,1-2H3,(H,30,32)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=PMRPKMDKZGKWOW-UIOOFZCWSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276703 SCANS=2973 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276705 PEPMASS=551.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C33H62N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-31(36)35-26-23-24-30(35)32(37)34-29(33(38)39)27-28(2)3/h28-30H,4-27H2,1-3H3,(H,34,37)(H,38,39)/t29-,30-/m0/s1 INCHIAUX=VADHLOXSLMKGEN-KYJUHHDHSA-N PUBMED=AP_205.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276705 SCANS=2974 54.905762 1730.079956 71.435158 1624.920044 78.741287 1897.589966 82.27932 2061.429932 99.09169 1716.140015 99.882973 1716.0 105.07003 2180.310059 117.10685 1890.869995 133.102203 2237.179932 135.289352 1908.880005 144.138031 3053.409912 157.101791 2016.719971 159.116806 2308.340088 165.940811 1750.079956 198.18512 2385.070068 199.148651 6550.049805 201.163376 1969.630005 211.149445 2344.280029 213.164948 2475.199951 249.660583 1776.400024 309.25708 10638.830078 326.284515 4300.27002 452.387787 26739.029297 470.399445 5635.990234 576.177368 2101.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016276707 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-leucine_L-valine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O5/c1-6-7-8-15-18-24(32)19-16-13-11-9-10-12-14-17-20-26(33)30-25(21-22(2)3)28(34)31-27(23(4)5)29(35)36/h13,16,22-25,27,32H,6-12,14-15,17-21H2,1-5H3,(H,30,33)(H,31,34)(H,35,36)/b16-13-/t24-,25+,27+/m1/s1 INCHIAUX=KADQRWULKRVHPH-QWESCKLRSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276707 SCANS=2975 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276709 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_205.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276709 SCANS=2976 58.06588 1868.75 60.056511 2013.819946 70.065987 9002.320312 71.813499 1090.369995 71.986023 1302.930054 72.081627 8266.769531 74.024467 2666.030029 79.713623 1168.410034 84.081383 6681.049805 88.03981 2413.820068 98.097099 7065.180176 102.055489 11671.030273 110.096733 3252.409912 114.055412 3719.76001 114.102943 5627.25 116.070961 15825.0 130.086395 14419.490234 131.12941 6498.22998 133.334869 1667.060059 142.086273 49909.601562 144.102036 25453.019531 153.101929 1765.75 157.965027 1426.689941 187.087967 1767.300049 187.144058 68438.59375 199.144562 8305.269531 213.159943 2113.399902 237.583359 2883.389893 241.359085 1566.780029 256.165314 4811.22998 259.154388 1852.560059 268.110229 1543.109985 302.138184 1729.75 302.207214 43494.019531 302.643646 2973.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016276711 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_205.mzML:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276711 SCANS=2977 58.182362 1111.890015 63.26458 1180.97998 65.385696 1054.790039 67.9217 1135.469971 70.065933 74943.359375 70.770737 1333.640015 72.081413 3202.350098 75.347069 1225.599976 82.411377 1382.930054 84.08139 2573.070068 86.097054 2844.26001 90.055717 6818.990234 91.05912 2246.860107 98.096916 2838.379883 112.11245 4848.22998 115.123016 2057.419922 116.070953 305733.0625 122.027107 2970.629883 127.122993 2501.0 129.138733 1827.079956 130.065125 12588.049805 138.102539 1928.790039 151.983734 1611.530029 152.549088 1533.079956 190.838638 1373.910034 194.923569 1271.550049 199.123062 3663.429932 204.016342 1508.099976 232.026657 2056.340088 264.706726 1476.97998 273.209473 2465.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016276712 PEPMASS=577.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-leucine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H56N2O6/c1-4-5-6-13-16-27(36)17-14-11-9-7-8-10-12-15-18-31(38)34-29(23-25(2)3)32(39)35-30(33(40)41)24-26-19-21-28(37)22-20-26/h19-22,25,27,29-30,36-37H,4-18,23-24H2,1-3H3,(H,34,38)(H,35,39)(H,40,41)/t27?,29-,30-/m0/s1 INCHIAUX=DVFZAYDHJIEZCV-CZDRNHJDSA-N PUBMED=AP_205.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276712 SCANS=2978 67.054893 2890.72998 79.010277 2041.400024 81.070457 4804.790039 83.08606 1981.199951 90.977493 2165.659912 93.07061 4581.959961 95.085861 4540.22998 99.044441 9362.980469 104.0709 7457.790039 105.070213 6348.819824 107.08577 8695.879883 109.101318 6656.620117 112.076027 21197.890625 112.111977 2587.540039 116.070702 9021.870117 117.070084 2182.649902 119.085739 6955.680176 121.101418 5334.259766 123.116814 2060.800049 131.085754 5898.120117 133.101196 7043.529785 135.116455 3504.060059 143.085342 6445.22998 145.101181 8417.299805 147.117142 9735.910156 149.132034 3488.850098 154.122284 7777.75 157.100693 12014.570312 158.117661 9448.0 159.116867 13377.230469 161.132202 7580.459961 171.116867 7689.72998 173.132538 6311.470215 175.147934 3202.919922 185.132431 7665.430176 187.148575 4220.779785 197.132538 5064.779785 199.148148 77186.578125 201.163727 10744.389648 211.149124 2985.209961 213.163727 15044.80957 215.179535 10093.240234 216.174927 3152.429932 218.190735 2392.409912 219.884171 2101.389893 225.163528 3027.719971 227.179031 7440.890137 239.178482 4078.560059 241.194305 3335.370117 253.19429 7535.379883 267.210236 3565.429932 283.240997 6528.169922 298.216827 3338.860107 302.210968 4255.220215 307.24118 4437.950195 309.257172 55956.550781 326.283752 18143.410156 406.310516 35017.78125 408.323761 7630.220215 412.320801 152964.46875 424.32074 29927.050781 430.331909 11865.370117 442.33136 3646.840088 448.342407 3021.659912 506.358459 4063.959961 524.374573 11898.830078 542.382996 8974.620117 563.916931 2224.72998 592.800232 2431.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016276714 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-serine_L-leucine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H54N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)30-26(23-32)28(34)31-25(29(35)36)22-24(2)3/h11-12,24-26,32H,4-10,13-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/b12-11-/t25-,26+/m0/s1 INCHIAUX=XJMRKCMQRKAVIG-MJJPXUGYSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276714 SCANS=2979 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276716 PEPMASS=439.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-isoleucine_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C25H46N2O4/c1-5-20(4)23(24(29)27-18-14-16-21(27)25(30)31)26-22(28)17-13-11-9-7-6-8-10-12-15-19(2)3/h19-21,23H,5-18H2,1-4H3,(H,26,28)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=YFINAHOVQHTJBE-FUDKSRODSA-N PUBMED=AP_205.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276716 SCANS=2980 53.95295 1256.01001 63.892971 1357.969971 71.023613 1534.5 72.045174 2300.76001 80.07061 1407.390015 81.070663 1918.0 82.710327 1685.180054 88.537422 1999.72998 93.070419 2807.26001 95.086166 3309.919922 105.070213 5069.990234 107.085907 5914.089844 109.101059 2030.109985 114.091553 9376.740234 119.085587 5655.890137 121.10099 2934.909912 131.085434 3154.0 133.101639 2529.850098 135.116669 2451.600098 143.085205 2244.76001 145.101425 7637.140137 147.116531 6789.549805 149.132629 2071.429932 154.12207 2140.310059 157.101303 6584.279785 159.117035 11162.360352 161.132111 3183.350098 171.116776 4153.830078 173.132843 4864.439941 175.147781 2929.959961 185.133041 3432.110107 187.148285 2431.070068 199.147949 33876.621094 201.163773 4327.709961 211.149429 2298.040039 213.163742 7452.589844 215.17897 4689.52002 216.174683 3758.23999 222.742706 2114.030029 225.163986 1991.329956 227.178711 5005.799805 239.179337 2551.73999 241.195297 1963.640015 253.194763 3915.629883 258.184692 4584.810059 274.215393 2414.97998 283.239563 3005.340088 309.257355 29665.369141 326.283813 4662.959961 349.403473 1705.290039 368.294769 113071.898438 386.304565 26536.449219 404.31546 2313.060059 422.325165 2996.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016276719 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,31)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=OMNYUZHMDZLMRL-AHWVRZQESA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276719 SCANS=2981 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276721 PEPMASS=439.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-proline_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCCCCC(C)C)C(=O)O INCHI=InChI=1S/C25H46N2O4/c1-5-20(4)23(25(30)31)26-24(29)21-16-14-18-27(21)22(28)17-13-11-9-7-6-8-10-12-15-19(2)3/h19-21,23H,5-18H2,1-4H3,(H,26,29)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=UFSTUBGBESCSPI-FUDKSRODSA-N PUBMED=AP_205.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276721 SCANS=2982 53.95295 1256.01001 63.892971 1357.969971 71.023613 1534.5 72.045174 2300.76001 80.07061 1407.390015 81.070663 1918.0 82.710327 1685.180054 88.537422 1999.72998 93.070419 2807.26001 95.086166 3309.919922 105.070213 5069.990234 107.085907 5914.089844 109.101059 2030.109985 114.091553 9376.740234 119.085587 5655.890137 121.10099 2934.909912 131.085434 3154.0 133.101639 2529.850098 135.116669 2451.600098 143.085205 2244.76001 145.101425 7637.140137 147.116531 6789.549805 149.132629 2071.429932 154.12207 2140.310059 157.101303 6584.279785 159.117035 11162.360352 161.132111 3183.350098 171.116776 4153.830078 173.132843 4864.439941 175.147781 2929.959961 185.133041 3432.110107 187.148285 2431.070068 199.147949 33876.621094 201.163773 4327.709961 211.149429 2298.040039 213.163742 7452.589844 215.17897 4689.52002 216.174683 3758.23999 222.742706 2114.030029 225.163986 1991.329956 227.178711 5005.799805 239.179337 2551.73999 241.195297 1963.640015 253.194763 3915.629883 258.184692 4584.810059 274.215393 2414.97998 283.239563 3005.340088 309.257355 29665.369141 326.283813 4662.959961 349.403473 1705.290039 368.294769 113071.898438 386.304565 26536.449219 404.31546 2313.060059 422.325165 2996.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016276723 PEPMASS=497.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-26(23(2)3)27(33)29-24(22-31)28(34)35/h11-12,23-24,26,31H,4-10,13-22H2,1-3H3,(H,29,33)(H,30,32)(H,34,35)/b12-11-/t24-,26-/m0/s1 INCHIAUX=XDKMXJMPRLODAJ-JYLPGNDYSA-N PUBMED=AP_205.mzML:scan:2370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276723 SCANS=2983 51.502659 1467.630005 62.605862 1499.22998 85.1064 1811.170044 131.060959 1704.439941 150.713516 1690.030029 177.583206 1676.599976 199.148438 7027.759766 309.258514 7297.100098 412.320374 29437.599609 415.634705 1894.599976 430.331238 7717.850098 446.317749 2192.699951 448.398529 1854.390015 471.291809 2325.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016276725 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-serine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)29-25(22(3)5-2)26(32)28-23(21-30)27(33)34/h12-13,22-23,25,30H,4-11,14-21H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/b13-12-/t22-,23+,25-/m1/s1 INCHIAUX=NIEIQQWCXMXKKU-HONHWAADSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276725 SCANS=2984 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276727 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-serine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)29-25(22(3)5-2)26(32)28-23(21-30)27(33)34/h12-13,22-23,25,30H,4-11,14-21H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/b13-12-/t22-,23+,25-/m1/s1 INCHIAUX=NIEIQQWCXMXKKU-HONHWAADSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276727 SCANS=2985 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276729 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_205.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276729 SCANS=2986 51.0242 2521.110107 52.114151 1600.140015 62.941608 1522.199951 68.198669 1648.119995 77.039291 4339.200195 79.055008 7304.97998 84.081688 2646.560059 90.845016 2194.100098 91.054581 10762.129883 93.070503 20381.910156 95.049583 8224.889648 95.206711 1847.790039 103.054657 108527.226562 105.04525 2522.5 107.049583 31570.75 119.073257 2433.070068 120.081047 2374755.0 131.04921 66711.75 131.059158 3259.219971 147.133331 2277.340088 148.076553 2089.169922 149.059799 62235.78125 164.919891 2439.350098 166.086273 1240080.5 181.627502 1965.069946 208.242401 1827.859985 211.142471 2026.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016276731 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_205.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276731 SCANS=2987 70.13224 1297.599976 80.923286 1416.089966 92.547569 2177.370117 110.893471 1650.01001 124.91082 1596.060059 129.409546 1501.119995 129.635361 1440.819946 160.075562 7847.009766 164.920059 1895.98999 188.068207 127028.226562 244.666107 1615.040039 274.615631 1700.719971 337.921356 1372.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016276732 PEPMASS=592.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-threonine_L-phenylalanine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(38)36-32(28(2)37)33(39)35-30(34(40)41)27-29-24-21-20-22-25-29/h20-22,24-25,28,30,32,37H,3-19,23,26-27H2,1-2H3,(H,35,39)(H,36,38)(H,40,41)/t28-,30+,32+/m1/s1 INCHIAUX=TVTKIGRLWPJRGN-YUJJRVTMSA-N PUBMED=AP_205.mzML:scan:3091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276732 SCANS=2988 63.488079 1691.219971 81.070717 3114.850098 83.049919 8962.549805 90.942299 1924.640015 93.070534 3415.47998 95.086151 4880.859863 100.076408 6650.950195 105.070457 3583.98999 107.079529 1924.900024 107.086082 7700.339844 112.075867 5067.120117 117.071152 2315.879883 119.085823 5070.22998 121.101547 3964.459961 123.117317 2875.899902 131.085907 3061.540039 133.100906 2004.869995 143.085892 4684.470215 145.101807 6540.540039 147.117188 4159.950195 152.107941 2034.540039 154.122772 7189.549805 157.101807 8189.779785 159.11702 13246.860352 161.133148 5705.310059 171.117386 3535.050049 173.132843 4424.810059 175.148483 2902.949951 185.133102 4216.609863 199.148102 53274.941406 201.164597 5637.02002 203.406403 2009.98999 213.163605 10323.990234 215.180542 7169.490234 227.179733 4792.569824 229.785645 2356.419922 239.179901 2720.280029 253.196289 3197.870117 298.218353 5036.839844 300.232544 4087.550049 309.257202 31468.960938 314.24649 3001.570068 326.283691 13431.05957 408.325897 175072.171875 426.335938 18517.689453 426.387878 2621.159912 444.34729 5846.140137 459.205322 2311.040039 573.183228 2082.340088 591.809692 2326.310059 592.428162 23064.800781 618.630798 2725.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016276734 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276734 SCANS=2989 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276736 PEPMASS=592.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-valine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)36-32(27(2)3)33(39)35-30(34(40)41)26-28-22-24-29(37)25-23-28/h22-25,27,30,32,37H,4-21,26H2,1-3H3,(H,35,39)(H,36,38)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=QSSISMXSPQJXEX-CDZUIXILSA-N PUBMED=AP_205.mzML:scan:3091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276736 SCANS=2990 63.488079 1691.219971 81.070717 3114.850098 83.049919 8962.549805 90.942299 1924.640015 93.070534 3415.47998 95.086151 4880.859863 100.076408 6650.950195 105.070457 3583.98999 107.079529 1924.900024 107.086082 7700.339844 112.075867 5067.120117 117.071152 2315.879883 119.085823 5070.22998 121.101547 3964.459961 123.117317 2875.899902 131.085907 3061.540039 133.100906 2004.869995 143.085892 4684.470215 145.101807 6540.540039 147.117188 4159.950195 152.107941 2034.540039 154.122772 7189.549805 157.101807 8189.779785 159.11702 13246.860352 161.133148 5705.310059 171.117386 3535.050049 173.132843 4424.810059 175.148483 2902.949951 185.133102 4216.609863 199.148102 53274.941406 201.164597 5637.02002 203.406403 2009.98999 213.163605 10323.990234 215.180542 7169.490234 227.179733 4792.569824 229.785645 2356.419922 239.179901 2720.280029 253.196289 3197.870117 298.218353 5036.839844 300.232544 4087.550049 309.257202 31468.960938 314.24649 3001.570068 326.283691 13431.05957 408.325897 175072.171875 426.335938 18517.689453 426.387878 2621.159912 444.34729 5846.140137 459.205322 2311.040039 573.183228 2082.340088 591.809692 2326.310059 592.428162 23064.800781 618.630798 2725.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016276738 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-threonine_L-valine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(31)28-25(22(4)30)26(32)29-24(21(2)3)27(33)34/h12-13,21-22,24-25,30H,5-11,14-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b13-12-/t22-,24+,25+/m1/s1 INCHIAUX=VDSGBKMZRPBLLR-VMVDPXRQSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276738 SCANS=2991 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276739 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-threonine_L-valine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(31)28-25(22(4)30)26(32)29-24(21(2)3)27(33)34/h12-13,21-22,24-25,30H,5-11,14-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b13-12-/t22-,24+,25+/m1/s1 INCHIAUX=VDSGBKMZRPBLLR-VMVDPXRQSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276739 SCANS=2992 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276741 PEPMASS=483.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(31)28-25(22(4)30)26(32)29-24(21(2)3)27(33)34/h12-13,21-22,24-25,30H,5-11,14-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b13-12-/t22-,24+,25+/m1/s1 INCHIAUX=VDSGBKMZRPBLLR-VMVDPXRQSA-N PUBMED=AP_205.mzML:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276741 SCANS=2993 50.308319 1408.23999 93.070747 2040.5 95.086037 2510.899902 104.070831 3240.169922 105.070213 4434.620117 107.085999 3617.850098 116.071091 3847.52002 119.086182 2928.870117 119.989403 1788.839966 121.101479 3321.350098 131.085312 2755.820068 133.101639 2900.439941 145.101532 5517.22998 147.116241 3500.409912 149.742813 1792.51001 157.101273 3254.77002 158.11734 5869.779785 159.117172 8752.75 171.116638 2712.550049 173.131882 3128.879883 175.148056 1930.660034 185.131866 2192.820068 189.164322 2889.100098 196.265671 1984.199951 197.132538 2050.439941 199.147949 17656.730469 201.164322 4252.049805 213.163147 7470.959961 215.180405 4224.899902 232.932724 2253.409912 242.152145 2243.889893 253.19458 4148.029785 263.853027 1694.089966 283.241516 2654.25 302.21106 2341.669922 309.257141 26302.240234 326.283417 3630.23999 352.262848 3641.27002 394.310211 2532.040039 405.51889 1681.449951 412.320862 69908.820312 430.331543 25720.070312 448.342255 11001.650391 466.352539 6146.0 472.898499 1812.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016276743 PEPMASS=495.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-serine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)29-24(23-31)27(33)30-22-19-20-25(30)28(34)35/h9-10,24-25,31H,2-8,11-23H2,1H3,(H,29,32)(H,34,35)/b10-9-/t24-,25+/m1/s1 INCHIAUX=IDXRWODEBRLUCJ-MVKCUJKCSA-N PUBMED=AP_205.mzML:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276743 SCANS=2994 50.56612 1419.73999 53.496021 1668.22998 87.549629 1552.949951 90.745361 1344.25 92.918663 1832.369995 95.587502 1619.650024 96.417633 1781.910034 98.06041 1962.76001 99.044594 8261.469727 100.076393 1658.829956 106.215103 1817.969971 107.085716 2232.300049 109.100937 2195.820068 110.060547 2205.090088 112.076111 37676.960938 121.101448 2135.929932 133.101471 2797.800049 145.100922 2518.439941 154.122284 8524.759766 157.1017 2503.439941 159.116699 3844.629883 187.148102 1734.040039 199.148483 9848.419922 211.147903 1967.709961 213.164856 2562.129883 216.910446 1984.579956 225.164169 4936.109863 253.194427 2671.51001 298.216492 2546.939941 307.244232 3892.580078 309.256866 7454.069824 324.230743 5246.649902 326.283478 2502.080078 358.776947 1907.699951 404.486633 2249.600098 406.310455 48460.21875 424.320282 29173.060547 442.331635 13552.780273 459.898376 1988.73999 460.342102 21562.060547 478.350464 2515.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016276745 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_205.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276745 SCANS=2995 54.16613 1270.699951 56.67487 1213.689941 58.226669 1196.869995 63.468342 1175.959961 69.805458 1321.660034 78.842941 1454.130005 84.080963 1350.23999 86.097168 11864.589844 91.054939 3538.659912 92.547859 2073.110107 95.049583 2254.899902 108.648987 1556.160034 108.790947 1486.410034 112.112312 2849.310059 119.049423 10141.219727 123.044243 19045.449219 129.138657 1779.76001 132.102234 13856.709961 134.030624 1366.949951 136.075775 60457.648438 144.013641 5817.240234 144.997375 3425.449951 147.043808 7053.189941 165.040741 3178.959961 165.054657 53059.640625 182.0811 62529.988281 182.097275 3167.679932 183.676453 1516.48999 212.077148 1696.380005 232.231216 1513.469971 240.232346 4272.350098 250.646912 1494.119995 268.263672 1818.869995 313.323059 2225.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276747 PEPMASS=567.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-proline_L-glutamate (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C32H58N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(35)34-26-21-22-28(34)31(38)33-27(32(39)40)24-25-30(36)37/h27-28H,2-26H2,1H3,(H,33,38)(H,36,37)(H,39,40)/p-2/t27-,28-/m0/s1 INCHIAUX=IWPLDRXOWVEVBY-NSOVKSMOSA-L PUBMED=AP_205.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276747 SCANS=2996 55.981609 1814.369995 57.066078 1782.810059 64.858467 1985.01001 65.394791 1828.349976 69.070839 2568.159912 79.054718 5388.930176 81.070602 7753.27002 83.086342 3176.409912 90.055351 3323.639893 91.05484 3795.73999 93.070763 10664.879883 95.086327 11442.599609 99.648849 2141.350098 102.055382 39444.519531 105.070412 17762.679688 105.151207 2371.850098 107.085793 18104.269531 109.101517 9609.919922 116.071259 5696.689941 117.070267 2653.48999 119.085876 18576.0 121.101631 12935.179688 123.117203 5398.330078 131.086136 14779.990234 133.10144 17266.220703 135.116837 9394.879883 142.086578 17506.460938 143.085266 12167.139648 144.08107 3661.919922 144.102219 13536.360352 145.101212 29597.269531 147.116943 22594.869141 149.132431 6068.040039 151.981155 2170.73999 153.848785 2244.110107 156.102112 2601.01001 157.101242 17357.339844 159.116943 47392.21875 161.132706 16317.900391 163.14798 5370.740234 164.40918 2255.100098 169.101898 3212.090088 170.117798 5101.370117 171.116531 14811.969727 173.132477 25310.460938 175.148254 11292.929688 182.117691 4844.22998 185.132721 11416.19043 187.148514 15671.719727 189.163605 6761.839844 196.134766 3245.699951 197.132507 4964.290039 199.148178 199866.59375 201.164124 24403.689453 211.148926 3174.139893 213.163666 37738.949219 215.179413 23415.119141 225.16507 5368.609863 227.179245 23957.560547 229.194672 5260.720215 239.179611 8815.650391 241.195755 6321.810059 242.1539 49189.898438 244.170242 5888.25 248.602783 2741.75 253.195831 16252.150391 254.20578 2542.040039 255.211578 2972.129883 256.168396 4005.469971 267.210938 6244.52002 281.2276 3058.030029 283.24173 29381.140625 287.148254 2740.179932 288.194183 3887.219971 290.209747 3050.879883 309.257538 178754.921875 316.230377 2545.719971 352.263245 72269.976562 370.273926 9326.910156 383.293121 3201.919922 398.30542 300419.375 412.323608 2802.469971 416.315613 21081.029297 514.389221 5307.77002 540.91748 2970.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016276750 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276750 SCANS=2997 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276752 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_205.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276752 SCANS=2998 58.055599 1223.959961 60.639992 1323.550049 65.039551 1517.290039 68.28434 1623.790039 74.060799 1584.219971 77.81488 1424.969971 80.945824 2920.860107 84.081444 4608.939941 87.157227 1353.22998 91.05484 53999.359375 95.049767 23687.449219 95.060371 1520.030029 95.623581 1641.420044 103.054672 3566.77002 107.049553 3184.860107 109.065598 2348.98999 112.112633 1931.569946 116.966583 14251.709961 118.06562 1856.25 119.049461 115649.132812 121.065147 4767.129883 123.044296 159406.296875 127.982361 1998.310059 131.192413 1601.829956 136.07579 519479.90625 137.05986 2063.580078 137.989304 2052.689941 139.98201 3469.97998 141.997925 5887.629883 144.06572 4700.430176 144.081451 1581.189941 147.044128 77263.421875 153.997879 4580.629883 159.294907 1665.430054 165.054718 396009.21875 172.008347 163811.765625 173.987762 5398.870117 181.991699 2328.26001 182.081253 290921.15625 186.023468 3520.469971 186.995453 3766.139893 200.003326 159159.921875 223.019302 5265.740234 227.050858 2888.75 237.122711 16681.570312 255.046326 7069.560059 255.131744 4777.009766 255.254227 4370.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016276754 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-25(22-24(2)3)28(34)29-23-27(32)33/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b12-11-/t25-/m0/s1 INCHIAUX=TXJPJQSUVJQPKD-MQCQLYSJSA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276754 SCANS=2999 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276756 PEPMASS=592.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h22-25,27,30,32,37H,4-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=LGDMDMZXEYKIDE-CDZUIXILSA-N PUBMED=AP_205.mzML:scan:3091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276756 SCANS=3000 63.488079 1691.219971 81.070717 3114.850098 83.049919 8962.549805 90.942299 1924.640015 93.070534 3415.47998 95.086151 4880.859863 100.076408 6650.950195 105.070457 3583.98999 107.079529 1924.900024 107.086082 7700.339844 112.075867 5067.120117 117.071152 2315.879883 119.085823 5070.22998 121.101547 3964.459961 123.117317 2875.899902 131.085907 3061.540039 133.100906 2004.869995 143.085892 4684.470215 145.101807 6540.540039 147.117188 4159.950195 152.107941 2034.540039 154.122772 7189.549805 157.101807 8189.779785 159.11702 13246.860352 161.133148 5705.310059 171.117386 3535.050049 173.132843 4424.810059 175.148483 2902.949951 185.133102 4216.609863 199.148102 53274.941406 201.164597 5637.02002 203.406403 2009.98999 213.163605 10323.990234 215.180542 7169.490234 227.179733 4792.569824 229.785645 2356.419922 239.179901 2720.280029 253.196289 3197.870117 298.218353 5036.839844 300.232544 4087.550049 309.257202 31468.960938 314.24649 3001.570068 326.283691 13431.05957 408.325897 175072.171875 426.335938 18517.689453 426.387878 2621.159912 444.34729 5846.140137 459.205322 2311.040039 573.183228 2082.340088 591.809692 2326.310059 592.428162 23064.800781 618.630798 2725.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016276758 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=ISQIMEBZHYMPHN-AHWVRZQESA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276758 SCANS=3001 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276760 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-leucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(32)30-25(4)28(33)31-26(29(34)35)23-24(2)3/h12-13,24-26H,5-11,14-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b13-12-/t25-,26-/m0/s1 INCHIAUX=VLCLJXSUUZNIBN-GMWWKOFXSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276760 SCANS=3002 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276762 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-threonine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(31)29-21-18-19-23(29)26(32)28-25(22(2)30)27(33)34/h22-23,25,30H,3-21H2,1-2H3,(H,28,32)(H,33,34)/t22-,23+,25+/m1/s1 INCHIAUX=OJKMCYSGGJXKLB-CUYJMHBOSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276762 SCANS=3003 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276764 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-threonine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(31)29-21-18-19-23(29)26(32)28-25(22(2)30)27(33)34/h22-23,25,30H,3-21H2,1-2H3,(H,28,32)(H,33,34)/t22-,23+,25+/m1/s1 INCHIAUX=OJKMCYSGGJXKLB-CUYJMHBOSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276764 SCANS=3004 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276765 PEPMASS=483.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-threonine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(31)29-21-18-19-23(29)26(32)28-25(22(2)30)27(33)34/h22-23,25,30H,3-21H2,1-2H3,(H,28,32)(H,33,34)/t22-,23+,25+/m1/s1 INCHIAUX=OJKMCYSGGJXKLB-CUYJMHBOSA-N PUBMED=AP_205.mzML:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276765 SCANS=3005 50.308319 1408.23999 93.070747 2040.5 95.086037 2510.899902 104.070831 3240.169922 105.070213 4434.620117 107.085999 3617.850098 116.071091 3847.52002 119.086182 2928.870117 119.989403 1788.839966 121.101479 3321.350098 131.085312 2755.820068 133.101639 2900.439941 145.101532 5517.22998 147.116241 3500.409912 149.742813 1792.51001 157.101273 3254.77002 158.11734 5869.779785 159.117172 8752.75 171.116638 2712.550049 173.131882 3128.879883 175.148056 1930.660034 185.131866 2192.820068 189.164322 2889.100098 196.265671 1984.199951 197.132538 2050.439941 199.147949 17656.730469 201.164322 4252.049805 213.163147 7470.959961 215.180405 4224.899902 232.932724 2253.409912 242.152145 2243.889893 253.19458 4148.029785 263.853027 1694.089966 283.241516 2654.25 302.21106 2341.669922 309.257141 26302.240234 326.283417 3630.23999 352.262848 3641.27002 394.310211 2532.040039 405.51889 1681.449951 412.320862 69908.820312 430.331543 25720.070312 448.342255 11001.650391 466.352539 6146.0 472.898499 1812.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016276767 PEPMASS=491.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C29H50N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-26(23(3)4)28(33)31-27(29(34)35)24(5)7-2/h11-12,14-15,17-18,23-24,26-27H,6-10,13,16,19-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b12-11-,15-14-,18-17-/t24-,26-,27-/m0/s1 INCHIAUX=CUURCOMQEJXGMQ-KHGSZNELSA-N PUBMED=AP_205.mzML:scan:2889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276767 SCANS=3006 55.055019 2312.850098 67.054947 3676.669922 67.514778 1587.170044 68.91774 1716.170044 69.070633 5393.310059 70.065826 4214.27002 78.677071 1964.98999 79.054932 7404.490234 81.070686 12409.75 91.054649 6005.129883 93.070374 11368.209961 95.049988 4711.640137 95.086052 14926.209961 96.081253 7768.240234 96.264648 1696.25 97.065338 3809.280029 97.102173 1646.390015 105.070328 17752.160156 107.085953 21617.5 109.10157 13867.099609 112.07605 22768.289062 112.112358 4360.060059 112.871964 1871.719971 117.070312 2350.280029 119.085823 17159.699219 121.10144 12921.169922 123.117439 5173.890137 124.075653 10532.669922 131.08551 11106.799805 133.101532 14957.169922 135.11705 10179.0 137.096252 3594.0 138.091034 3227.399902 138.239563 2197.790039 142.078201 2144.75 143.085648 17415.130859 145.101196 24432.660156 147.116806 19063.130859 149.132355 8458.150391 155.085907 2366.189941 157.101303 21631.099609 159.116837 26500.0 161.132324 12984.429688 164.10788 3449.040039 166.122787 26025.570312 166.135834 3432.429932 169.101486 2901.639893 171.116547 17555.140625 173.131973 11137.669922 175.14798 6369.299805 183.117249 5523.47998 184.123672 2285.810059 185.132263 10159.950195 187.148758 10256.259766 189.16391 3790.709961 197.132828 8872.009766 199.148163 128110.671875 201.164047 14238.490234 211.148361 5791.490234 213.163727 26376.849609 215.179977 12710.639648 225.164017 5423.240234 227.178879 12289.370117 229.194504 3456.72998 232.169586 2041.51001 239.179138 5847.72998 241.194931 6791.540039 246.18399 3937.169922 253.195312 17424.109375 267.211456 4801.359863 281.226196 2938.929932 283.241425 9636.410156 309.257568 90796.476562 310.217834 2839.350098 312.232086 3968.280029 324.23111 2365.199951 325.812958 2390.830078 326.249573 3857.580078 326.284302 16823.009766 327.267517 3536.290039 356.328125 2449.179932 420.325958 344833.125 438.336456 57525.660156 456.349274 10634.860352 469.403809 2154.610107 474.357941 6652.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016276769 PEPMASS=592.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-phenylalanine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C34H58N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-32(38)35-31(28-37)33(39)36-30(34(40)41)27-29-24-21-20-22-25-29/h20-22,24-25,30-31,37H,2-19,23,26-28H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t30-,31+/m0/s1 INCHIAUX=LWEAEJGGPXOMNU-IOWSJCHKSA-N PUBMED=AP_205.mzML:scan:3091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276769 SCANS=3007 63.488079 1691.219971 81.070717 3114.850098 83.049919 8962.549805 90.942299 1924.640015 93.070534 3415.47998 95.086151 4880.859863 100.076408 6650.950195 105.070457 3583.98999 107.079529 1924.900024 107.086082 7700.339844 112.075867 5067.120117 117.071152 2315.879883 119.085823 5070.22998 121.101547 3964.459961 123.117317 2875.899902 131.085907 3061.540039 133.100906 2004.869995 143.085892 4684.470215 145.101807 6540.540039 147.117188 4159.950195 152.107941 2034.540039 154.122772 7189.549805 157.101807 8189.779785 159.11702 13246.860352 161.133148 5705.310059 171.117386 3535.050049 173.132843 4424.810059 175.148483 2902.949951 185.133102 4216.609863 199.148102 53274.941406 201.164597 5637.02002 203.406403 2009.98999 213.163605 10323.990234 215.180542 7169.490234 227.179733 4792.569824 229.785645 2356.419922 239.179901 2720.280029 253.196289 3197.870117 298.218353 5036.839844 300.232544 4087.550049 309.257202 31468.960938 314.24649 3001.570068 326.283691 13431.05957 408.325897 175072.171875 426.335938 18517.689453 426.387878 2621.159912 444.34729 5846.140137 459.205322 2311.040039 573.183228 2082.340088 591.809692 2326.310059 592.428162 23064.800781 618.630798 2725.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016276771 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_205.mzML:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276771 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276771 SCANS=3008 58.182362 1111.890015 63.26458 1180.97998 65.385696 1054.790039 67.9217 1135.469971 70.065933 74943.359375 70.770737 1333.640015 72.081413 3202.350098 75.347069 1225.599976 82.411377 1382.930054 84.08139 2573.070068 86.097054 2844.26001 90.055717 6818.990234 91.05912 2246.860107 98.096916 2838.379883 112.11245 4848.22998 115.123016 2057.419922 116.070953 305733.0625 122.027107 2970.629883 127.122993 2501.0 129.138733 1827.079956 130.065125 12588.049805 138.102539 1928.790039 151.983734 1611.530029 152.549088 1533.079956 190.838638 1373.910034 194.923569 1271.550049 199.123062 3663.429932 204.016342 1508.099976 232.026657 2056.340088 264.706726 1476.97998 273.209473 2465.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016276773 PEPMASS=495.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-leucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)31-27(24(4)5)28(33)30-25(29(34)35)22-23(2)3/h13-14,23-25,27H,6-12,15-22H2,1-5H3,(H,30,33)(H,31,32)(H,34,35)/b14-13-/t25-,27-/m0/s1 INCHIAUX=QMRICUVGYOSTQD-SNIRKXTNSA-N PUBMED=AP_205.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276773 SCANS=3009 52.716331 1640.030029 67.054741 2314.25 69.070503 2284.639893 70.065903 2856.550049 71.086319 25212.029297 72.112106 1754.48999 76.516647 2032.310059 79.054672 2522.830078 81.070557 10217.530273 83.086082 2034.709961 91.054817 4493.799805 93.070534 12245.94043 95.086082 14688.240234 98.09687 2472.23999 99.081017 21658.119141 100.112823 10071.540039 105.07019 15978.580078 107.085953 19302.669922 109.101593 10643.599609 110.09668 2440.790039 112.11216 6491.509766 116.107353 26938.470703 117.070236 4336.299805 119.085831 19097.529297 121.10154 14398.549805 123.116989 3869.790039 126.424767 1952.060059 128.107147 4975.129883 129.069763 2080.600098 131.085754 13788.370117 133.101273 13235.44043 135.11705 10129.179688 142.122177 3950.649902 143.085449 10166.589844 145.101456 23471.699219 147.116745 22127.970703 149.132721 6901.390137 152.77533 1892.439941 153.997299 2199.909912 155.987946 2302.629883 157.101135 21574.939453 159.116684 35987.640625 161.132385 16436.060547 163.147675 4106.080078 168.138596 4236.080078 169.101486 2298.639893 170.140671 3929.340088 170.15387 40384.078125 171.117218 15712.070312 173.132019 17495.730469 175.148224 6783.930176 185.132767 11730.339844 187.148087 11800.740234 189.163498 6704.850098 197.133301 4871.970215 199.148071 126522.132812 201.163635 17981.289062 203.178894 2923.469971 209.153687 3380.350098 210.185364 3434.300049 211.148621 4233.879883 213.163818 33017.871094 215.179459 20164.439453 216.174866 15446.820312 218.189484 5009.810059 225.16391 5589.990234 227.179398 15649.519531 229.194458 4246.47998 230.190598 3054.290039 232.206467 3536.22998 239.179337 8188.140137 241.195099 4841.660156 253.195435 15973.450195 255.209549 3519.72998 264.234955 2805.51001 267.210693 7279.700195 281.226776 2907.550049 283.242493 17503.859375 309.257477 145107.671875 314.248657 3468.820068 316.263336 5518.430176 326.283752 100332.242188 327.268036 5772.759766 328.412628 2206.080078 330.278442 3300.77002 344.296295 4703.609863 368.295746 2698.110107 382.313873 2328.379883 424.357147 410212.125 433.387207 2403.570068 442.367828 82746.039062 460.379242 12843.719727 478.386139 10210.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016276775 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_205.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276775 SCANS=3010 51.63641 1526.410034 67.959846 1621.180054 77.039528 1973.469971 84.081497 14044.549805 86.097008 13463.169922 91.054817 55473.390625 95.049782 22660.810547 98.096863 3034.350098 103.054443 3253.97998 107.049812 5040.740234 109.064987 2765.23999 112.486511 1832.449951 119.049423 123340.921875 121.065178 6698.720215 123.044258 177638.359375 130.086731 2813.060059 132.102203 2398.570068 136.075729 599279.3125 137.05983 1648.73999 142.086456 3036.77002 147.044052 93504.546875 147.11264 5431.129883 160.075378 3724.320068 162.091644 2945.429932 165.054657 545847.4375 172.075058 12686.55957 173.139877 3627.52002 174.021317 1916.699951 176.036789 2712.159912 182.081192 572558.4375 188.036331 2199.090088 189.00621 1992.900024 189.102783 2981.090088 200.071014 6641.790039 204.031281 4882.629883 217.097092 4078.290039 231.356949 1854.27002 247.044983 2540.189941 289.120209 9201.599609 299.10495 4134.629883 317.115143 28003.320312 318.179474 2108.810059 335.13443 1785.630005 346.176819 15553.660156 363.203064 15723.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016276777 PEPMASS=439.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-alanine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)26-21-24(29)27-22(2)25(30)31/h10-11,22H,3-9,12-21H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/b11-10-/t22-/m0/s1 INCHIAUX=AIRPBGQIGZGCIV-YRBAHSOBSA-N PUBMED=AP_205.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276777 SCANS=3011 53.95295 1256.01001 63.892971 1357.969971 71.023613 1534.5 72.045174 2300.76001 80.07061 1407.390015 81.070663 1918.0 82.710327 1685.180054 88.537422 1999.72998 93.070419 2807.26001 95.086166 3309.919922 105.070213 5069.990234 107.085907 5914.089844 109.101059 2030.109985 114.091553 9376.740234 119.085587 5655.890137 121.10099 2934.909912 131.085434 3154.0 133.101639 2529.850098 135.116669 2451.600098 143.085205 2244.76001 145.101425 7637.140137 147.116531 6789.549805 149.132629 2071.429932 154.12207 2140.310059 157.101303 6584.279785 159.117035 11162.360352 161.132111 3183.350098 171.116776 4153.830078 173.132843 4864.439941 175.147781 2929.959961 185.133041 3432.110107 187.148285 2431.070068 199.147949 33876.621094 201.163773 4327.709961 211.149429 2298.040039 213.163742 7452.589844 215.17897 4689.52002 216.174683 3758.23999 222.742706 2114.030029 225.163986 1991.329956 227.178711 5005.799805 239.179337 2551.73999 241.195297 1963.640015 253.194763 3915.629883 258.184692 4584.810059 274.215393 2414.97998 283.239563 3005.340088 309.257355 29665.369141 326.283813 4662.959961 349.403473 1705.290039 368.294769 113071.898438 386.304565 26536.449219 404.31546 2313.060059 422.325165 2996.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016276779 PEPMASS=511.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-serine_L-isoleucine (known isomers: 23; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)30-25(23-32)28(34)31-27(29(35)36)24(3)5-2/h12-13,24-25,27,32H,4-11,14-23H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=DYLKMOQUGIJROK-ZHQVELSSSA-N PUBMED=AP_205.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276779 SCANS=3012 53.260269 1649.420044 55.055061 1845.069946 69.070709 2311.139893 70.065933 2918.189941 81.070587 13261.580078 83.086014 2537.02002 87.04467 12954.139648 87.583847 1766.579956 91.054932 5701.580078 93.070534 9504.169922 95.086182 16500.439453 97.101677 2645.939941 104.071083 36488.019531 104.596107 2037.25 105.054741 4054.060059 105.070236 20990.550781 107.085854 22750.199219 109.101707 13388.490234 112.112488 4897.120117 116.070908 36216.828125 117.07045 3381.570068 119.08567 17861.669922 119.837151 2281.840088 121.101334 14004.889648 121.606293 1798.849976 123.117058 6291.620117 126.128067 2571.959961 129.070435 3206.790039 130.085648 2360.110107 131.085739 13712.110352 133.101456 18435.130859 135.116837 9208.30957 143.085403 14246.780273 145.101105 28592.230469 147.116806 23969.669922 149.132492 8179.899902 156.101761 5524.759766 157.101059 24502.449219 158.104996 2316.389893 158.117737 38644.03125 159.116928 35993.550781 161.132568 16469.740234 163.147995 5867.549805 169.101349 3682.540039 171.116898 19363.039062 173.132492 21594.890625 175.148331 10434.0 183.117065 4645.410156 185.132584 14490.410156 187.148315 16397.390625 189.164246 7984.140137 197.133057 7961.629883 198.149292 3477.850098 199.148132 156103.703125 200.16629 2452.449951 201.163788 26011.740234 203.179413 3115.199951 206.723328 1871.579956 211.147736 8038.450195 213.163788 41817.570312 215.179321 24219.050781 216.17424 5939.27002 217.195068 2731.939941 218.190125 3581.959961 225.163834 9071.169922 227.179337 22124.320312 229.195755 5660.509766 232.206985 3527.02002 239.179382 13025.230469 241.195496 9277.830078 253.194489 18818.5 255.210724 4175.850098 266.21109 3020.090088 267.211853 7666.669922 281.226685 3822.75 283.241058 16019.349609 290.212524 3677.419922 299.595642 2199.100098 302.212372 8713.589844 304.227295 4312.370117 309.257599 151684.890625 318.24231 4158.129883 326.283722 39367.640625 327.267029 7790.100098 334.260742 2322.360107 358.275177 3605.189941 370.27301 2109.5 380.29541 6711.689941 412.320892 474054.78125 423.727448 2304.280029 430.331482 121669.570312 448.341705 31313.390625 455.911835 2321.22998 462.230194 2569.649902 466.35257 41646.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016276781 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(26(2)3)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=JNARJUKTHUMGLM-YTMVLYRLSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276781 SCANS=3013 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276783 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(26(2)3)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=JNARJUKTHUMGLM-YTMVLYRLSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276783 SCANS=3014 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276785 PEPMASS=469.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_D-isoleucine_glycine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C26H48N2O5/c1-4-6-7-14-17-22(29)18-15-12-10-8-9-11-13-16-19-23(30)28-25(21(3)5-2)26(33)27-20-24(31)32/h12,15,21-22,25,29H,4-11,13-14,16-20H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/b15-12-/t21-,22-,25-/m1/s1 INCHIAUX=WERKNWXDFKYBKA-WJOMBWGRSA-N PUBMED=AP_205.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276785 SCANS=3015 53.75626 1614.339966 57.036289 1991.72998 67.055023 2703.97998 67.640343 1602.27002 69.727509 1645.02002 75.3507 1781.280029 79.055107 3102.159912 81.070679 12103.719727 91.054871 3450.709961 93.070358 8137.009766 95.086166 13140.089844 97.101646 2571.23999 102.055412 43016.359375 105.070221 16905.509766 107.085922 20771.0 109.101387 11049.599609 116.071068 5603.959961 117.070457 4127.560059 119.085579 18232.929688 121.101547 14454.580078 123.116966 5455.589844 129.070129 2168.419922 131.086029 14603.910156 133.101364 19538.189453 135.117218 11498.990234 137.132004 2584.52002 142.086624 14593.530273 143.086166 10895.169922 144.080566 3320.709961 144.102219 12449.910156 145.101227 29466.179688 147.11705 20431.199219 149.132401 7733.220215 155.085892 2437.209961 156.102615 4414.660156 157.101349 21331.640625 159.116776 37325.839844 161.132599 16585.929688 163.148102 4350.890137 169.101227 2709.949951 170.117737 4715.77002 171.116592 17144.740234 173.132751 21596.220703 175.148331 12517.410156 182.117599 5501.430176 182.90239 2059.840088 183.116302 3562.75 184.132385 2010.719971 185.132507 11698.070312 187.148148 14267.879883 189.164185 7665.169922 197.13237 5220.5 199.148178 144802.625 201.164017 21834.810547 203.179535 3590.949951 204.30687 2462.52002 211.147873 3873.399902 213.163666 39587.238281 215.179352 24749.439453 225.163422 5051.77002 227.17955 21652.929688 229.19487 5611.700195 239.179626 7142.319824 241.195953 11555.709961 242.153778 30809.509766 244.169464 4518.529785 253.19519 16868.570312 255.209747 5005.189941 256.169525 4501.47998 258.184448 2394.27002 263.717987 2088.800049 267.211365 9899.349609 281.226685 3193.639893 283.241699 28666.410156 288.195099 3610.5 290.211792 2387.870117 304.2258 3130.27002 309.257538 191432.90625 310.216949 3537.0 327.269073 8682.629883 352.263245 57417.398438 370.273346 7059.5 398.305359 281718.125 416.315918 59796.910156 434.325317 5163.990234 463.264191 2124.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016276787 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_L-alanine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H20N2O6/c1-6(15)4-5-9(17)14-10(8(3)16)11(18)13-7(2)12(19)20/h7-8,10,16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7-,8+,10-/m0/s1 INCHIAUX=CHOROMNDIUDMDJ-XKSSXDPKSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276787 SCANS=3016 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276789 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=AP_205.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276789 SCANS=3017 81.070663 1843.51001 95.085693 2043.959961 99.080933 2018.540039 116.107117 3106.47998 119.08596 3672.02002 121.10141 3051.070068 131.086487 1792.609985 133.100861 1840.150024 145.101379 4224.169922 147.116867 4751.109863 148.958069 1922.709961 151.980988 1902.23999 157.100906 4521.700195 159.117004 5209.390137 161.132355 3560.889893 170.154449 6083.310059 171.117065 2423.780029 199.148163 22173.779297 213.163162 5648.22998 215.180603 3347.449951 227.181351 2801.860107 235.276611 1807.170044 241.19278 2138.560059 283.240936 2407.379883 309.257324 26220.060547 326.28363 12620.209961 379.444794 1904.030029 424.357056 79569.960938 442.368561 13884.599609 470.963501 1925.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016276791 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=AP_205.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276791 SCANS=3018 56.27956 1791.430054 57.07074 5960.390137 59.294071 1629.160034 60.604118 1477.660034 63.136921 1717.73999 64.162064 1860.47998 65.234093 1516.839966 66.643127 1472.689941 67.054871 2379.330078 69.851837 1685.209961 70.065819 2904.179932 71.182892 1814.800049 76.242767 2281.389893 81.070511 5964.319824 88.112518 1649.910034 89.412743 1844.040039 91.054703 4020.030029 92.546677 3961.699951 93.070381 8470.740234 95.086052 8960.459961 105.070389 10755.900391 107.086052 11710.969727 109.10157 10014.730469 112.112267 5788.47998 119.085663 11999.799805 121.101341 6943.850098 122.405937 2031.579956 123.116829 4063.340088 127.111809 14272.139648 128.677597 1938.650024 131.085663 8494.570312 133.101318 6827.529785 135.117218 4525.970215 143.085724 5646.689941 144.13826 20814.710938 145.101013 16647.289062 147.117172 12646.889648 149.132416 2689.439941 157.10112 13137.799805 159.116714 30173.230469 161.132462 8160.560059 163.147766 4457.450195 170.153488 2647.02002 171.116776 7014.589844 173.132095 10412.980469 175.1483 6382.490234 185.132568 6409.140137 187.148209 6554.919922 189.164291 2486.209961 197.132935 3897.72998 198.184998 24630.820312 199.148087 96645.226562 201.163834 11777.459961 211.147736 3000.350098 213.163437 25729.519531 215.180054 10938.650391 216.175049 11815.299805 218.189575 2185.0 225.164383 4717.859863 227.179825 11684.639648 229.195999 3740.52002 230.189621 3832.389893 232.2061 3845.560059 238.216614 2495.669922 239.179565 6248.470215 241.195602 4702.410156 253.195465 13011.110352 255.210922 2859.350098 281.230713 1968.869995 283.241211 12319.759766 309.257324 103204.34375 326.284149 60512.359375 327.269043 4553.790039 330.276093 1979.660034 342.278687 2940.370117 344.295654 4238.180176 354.27832 5306.47998 358.189941 2101.469971 398.342468 4669.680176 424.358673 3670.370117 452.38855 306813.5625 470.398895 45338.519531 488.415253 5135.350098 506.420593 2435.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016276792 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_205.mzML:scan:202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276792 SCANS=3019 58.182362 1111.890015 63.26458 1180.97998 65.385696 1054.790039 67.9217 1135.469971 70.065933 74943.359375 70.770737 1333.640015 72.081413 3202.350098 75.347069 1225.599976 82.411377 1382.930054 84.08139 2573.070068 86.097054 2844.26001 90.055717 6818.990234 91.05912 2246.860107 98.096916 2838.379883 112.11245 4848.22998 115.123016 2057.419922 116.070953 305733.0625 122.027107 2970.629883 127.122993 2501.0 129.138733 1827.079956 130.065125 12588.049805 138.102539 1928.790039 151.983734 1611.530029 152.549088 1533.079956 190.838638 1373.910034 194.923569 1271.550049 199.123062 3663.429932 204.016342 1508.099976 232.026657 2056.340088 264.706726 1476.97998 273.209473 2465.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016276794 PEPMASS=577.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-isoleucine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H56N2O6/c1-4-6-7-14-17-27(36)18-15-12-10-8-9-11-13-16-19-30(38)35-31(25(3)5-2)32(39)34-29(33(40)41)24-26-20-22-28(37)23-21-26/h20-23,25,27,29,31,36-37H,4-19,24H2,1-3H3,(H,34,39)(H,35,38)(H,40,41)/t25-,27?,29-,31-/m0/s1 INCHIAUX=YSSQTGHIICCKRB-DSRFZLBHSA-N PUBMED=AP_205.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276794 SCANS=3020 67.054893 2890.72998 79.010277 2041.400024 81.070457 4804.790039 83.08606 1981.199951 90.977493 2165.659912 93.07061 4581.959961 95.085861 4540.22998 99.044441 9362.980469 104.0709 7457.790039 105.070213 6348.819824 107.08577 8695.879883 109.101318 6656.620117 112.076027 21197.890625 112.111977 2587.540039 116.070702 9021.870117 117.070084 2182.649902 119.085739 6955.680176 121.101418 5334.259766 123.116814 2060.800049 131.085754 5898.120117 133.101196 7043.529785 135.116455 3504.060059 143.085342 6445.22998 145.101181 8417.299805 147.117142 9735.910156 149.132034 3488.850098 154.122284 7777.75 157.100693 12014.570312 158.117661 9448.0 159.116867 13377.230469 161.132202 7580.459961 171.116867 7689.72998 173.132538 6311.470215 175.147934 3202.919922 185.132431 7665.430176 187.148575 4220.779785 197.132538 5064.779785 199.148148 77186.578125 201.163727 10744.389648 211.149124 2985.209961 213.163727 15044.80957 215.179535 10093.240234 216.174927 3152.429932 218.190735 2392.409912 219.884171 2101.389893 225.163528 3027.719971 227.179031 7440.890137 239.178482 4078.560059 241.194305 3335.370117 253.19429 7535.379883 267.210236 3565.429932 283.240997 6528.169922 298.216827 3338.860107 302.210968 4255.220215 307.24118 4437.950195 309.257172 55956.550781 326.283752 18143.410156 406.310516 35017.78125 408.323761 7630.220215 412.320801 152964.46875 424.32074 29927.050781 430.331909 11865.370117 442.33136 3646.840088 448.342407 3021.659912 506.358459 4063.959961 524.374573 11898.830078 542.382996 8974.620117 563.916931 2224.72998 592.800232 2431.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016276796 PEPMASS=497.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-valine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H52N2O5/c1-6-7-8-15-18-23(31)19-16-13-11-9-10-12-14-17-20-24(32)29-25(21(2)3)27(33)30-26(22(4)5)28(34)35/h13,16,21-23,25-26,31H,6-12,14-15,17-20H2,1-5H3,(H,29,32)(H,30,33)(H,34,35)/b16-13-/t23-,25+,26+/m1/s1 INCHIAUX=UFNIAXGCQBDKGA-XSEPSEEESA-N PUBMED=AP_205.mzML:scan:2370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276796 SCANS=3021 51.502659 1467.630005 62.605862 1499.22998 85.1064 1811.170044 131.060959 1704.439941 150.713516 1690.030029 177.583206 1676.599976 199.148438 7027.759766 309.258514 7297.100098 412.320374 29437.599609 415.634705 1894.599976 430.331238 7717.850098 446.317749 2192.699951 448.398529 1854.390015 471.291809 2325.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016276798 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_205.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276798 SCANS=3022 50.12534 1583.969971 57.070759 3671.879883 58.878819 1697.790039 62.734791 1463.329956 76.579208 2028.369995 79.054733 1798.829956 81.070709 4064.540039 83.085762 1715.119995 84.05278 2028.98999 85.06546 7292.419922 92.55407 5565.5 93.070717 5742.72998 95.085983 7178.509766 97.101883 2630.75 98.097427 1985.25 102.092041 11643.610352 105.070236 8557.570312 107.085861 12055.25 109.101311 4782.600098 112.112457 3123.51001 114.091728 5639.049805 119.029999 2112.050049 119.086113 9328.730469 121.101509 5210.200195 123.093788 1664.609985 123.116882 2996.570068 124.00914 1957.920044 131.085785 6722.790039 133.101349 8208.089844 135.116837 2969.280029 143.085815 5503.620117 145.101562 13904.620117 147.117004 9906.830078 149.132553 3877.0 152.422363 2010.630005 154.123245 2211.189941 156.138321 23957.220703 157.100723 11931.700195 159.116852 17510.269531 160.075699 2161.709961 161.132538 11297.169922 169.099854 2006.839966 171.116898 5806.240234 173.132599 9301.139648 175.148193 5026.200195 185.133026 6975.720215 187.147614 3207.47998 197.133102 2614.47998 199.148224 72478.820312 201.163712 9527.669922 211.147018 1912.630005 213.163681 21184.160156 213.182281 2647.699951 215.179504 11009.820312 216.174805 9191.219727 225.1642 2932.620117 227.180145 10292.070312 229.194931 3023.97998 232.586365 2050.02002 239.179901 5093.799805 241.195679 3640.98999 253.194061 9140.080078 254.202667 1906.900024 267.212372 4423.930176 281.225952 2334.949951 283.242004 6177.950195 300.234314 3460.030029 309.257446 81879.203125 311.266083 2365.459961 316.263641 2101.850098 319.346649 1808.849976 326.283936 54459.859375 327.269409 2735.219971 356.2966 2723.090088 410.341675 251976.96875 428.35199 56871.640625 446.362915 9902.209961 463.178986 2097.909912 464.374664 9850.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016276800 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-isoleucine_L-phenylalanine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H56N2O5/c1-4-6-7-17-22-28(36)23-18-12-10-8-9-11-13-19-24-30(37)35-31(26(3)5-2)32(38)34-29(33(39)40)25-27-20-15-14-16-21-27/h14-16,20-21,26,28-29,31,36H,4-13,17-19,22-25H2,1-3H3,(H,34,38)(H,35,37)(H,39,40)/t26-,28?,29-,31-/m0/s1 INCHIAUX=HKZJDBVHUZRDKX-AHIBODCCSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276800 SCANS=3023 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276802 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-serine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)28-23(20-22(2)3)26(32)29-24(21-30)27(33)34/h11-12,22-24,30H,4-10,13-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b12-11-/t23-,24-/m0/s1 INCHIAUX=KVKJKMAYDZDBGQ-JKBOYCBVSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276802 SCANS=3024 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276804 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-serine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C27H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)28-23(20-22(2)3)26(32)29-24(21-30)27(33)34/h11-12,22-24,30H,4-10,13-21H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/b12-11-/t23-,24-/m0/s1 INCHIAUX=KVKJKMAYDZDBGQ-JKBOYCBVSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276804 SCANS=3025 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276806 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartate_L-alanine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-9(15)14-8(12(19)20)5-10(16)13-7(3)11(17)18/h6-8H,4-5H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/p-1/t7-,8-/m0/s1 INCHIAUX=IEXQBNLBVPINFQ-YUMQZZPRSA-M PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276806 SCANS=3026 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276808 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)36-31(26-28(2)3)34(40)37-32(35(41)42)27-29-22-24-30(38)25-23-29/h22-25,28,31-32,38H,4-21,26-27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=XUEBXQGUUGSRKP-ACHIHNKUSA-N PUBMED=AP_205.mzML:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276808 SCANS=3027 66.814087 2131.040039 67.054916 8546.040039 69.07048 8221.820312 70.065697 8369.320312 72.081421 2268.570068 76.848846 2387.23999 79.055038 12209.169922 81.070648 21035.820312 83.085968 5622.330078 87.620377 1996.280029 88.112419 2593.610107 91.054764 9878.519531 93.07045 18189.699219 95.049553 7669.560059 95.086113 22252.779297 96.081451 14310.830078 97.065117 8007.509766 99.080833 4845.180176 107.085876 29808.0 109.101608 17188.820312 110.096313 3316.149902 112.07608 36985.570312 112.112282 8140.680176 116.107002 6360.790039 117.070091 7551.02002 119.085777 26766.470703 121.101341 25462.119141 123.116943 10583.150391 124.075974 12725.929688 129.069962 7012.22998 131.085709 21464.900391 133.101089 21089.269531 135.116837 15628.400391 137.095749 4425.580078 137.131836 3293.48999 138.090942 4185.609863 142.077759 4565.52002 143.085663 29773.75 144.093246 3385.540039 145.090591 4631.359863 145.101257 45446.988281 147.116867 34266.328125 149.132309 10019.400391 155.085892 5431.910156 157.101288 43415.421875 158.108353 3141.629883 159.116837 60481.359375 161.132401 24172.589844 163.148056 7758.680176 164.10704 5891.209961 166.12262 40219.25 168.371841 2489.23999 169.100937 9573.040039 170.153992 9087.080078 171.116714 35535.609375 173.132599 23513.480469 175.14798 10901.519531 177.43515 2592.060059 183.116608 9064.839844 184.125137 3347.350098 185.132614 21586.140625 187.148132 19384.839844 189.163284 8733.919922 197.13205 13026.780273 199.148148 325278.15625 201.163727 29975.169922 203.179413 3246.030029 206.153976 3952.050049 211.148285 9196.509766 213.163589 54926.710938 215.179245 30217.730469 216.175262 7047.660156 225.164322 11594.150391 227.17923 22579.439453 229.194305 6192.419922 232.208221 3121.550049 237.163895 3914.040039 239.179352 15875.509766 241.194824 10701.790039 246.185455 4456.089844 249.164276 2844.159912 253.194916 27815.890625 258.185364 3140.560059 265.193726 3214.580078 267.210663 8096.279785 281.226166 6600.100098 283.24234 19918.650391 298.215637 5080.609863 309.257599 172061.84375 310.216614 9070.480469 312.232178 7722.240234 314.246643 3922.139893 324.932556 2650.199951 326.247803 6717.419922 326.283752 66402.671875 344.297455 3000.48999 366.277771 3517.840088 420.326019 733229.375 424.357422 112091.523438 438.336853 48901.589844 438.391144 1533.329956 442.367371 4838.399902 456.345612 11708.650391 536.408264 12017.839844 554.418518 7330.490234 572.43042 4562.759766 587.254517 2817.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016276810 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-alanine_L-isoleucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-5-7-8-15-18-23(30)19-16-13-11-9-10-12-14-17-20-24(31)28-22(4)26(32)29-25(27(33)34)21(3)6-2/h13,16,21-23,25,30H,5-12,14-15,17-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b16-13-/t21-,22-,23+,25-/m0/s1 INCHIAUX=CFHOSDKFIAUZFK-IQOJDNIWSA-N PUBMED=AP_205.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276810 SCANS=3028 55.05521 2575.050049 58.233391 1735.900024 67.054993 5134.330078 69.070351 2108.51001 70.065903 2197.879883 79.054878 6655.47998 81.070587 15206.919922 82.352493 1723.189941 82.515663 1880.910034 83.032043 1770.310059 83.086113 4398.660156 86.060753 2371.02002 87.044693 13887.030273 88.562218 1863.189941 91.054733 7706.069824 93.070343 14095.25 95.086121 20644.240234 97.234718 1980.339966 104.071068 41945.898438 105.055008 6701.330078 105.070267 24301.519531 107.086037 28500.660156 109.101562 13750.580078 110.096931 2170.669922 112.112228 3018.820068 116.070961 51430.988281 117.070412 4904.930176 119.085861 26516.679688 121.101463 18388.439453 123.117111 7352.120117 126.091682 2399.620117 126.127724 3230.120117 126.348297 2158.689941 129.069962 4917.180176 130.086349 4786.799805 131.085693 16808.449219 133.101288 24924.990234 134.081863 2003.619995 135.116714 16623.75 135.282806 1875.069946 137.132874 2760.449951 143.085617 19441.869141 145.101364 38770.871094 147.116852 33708.679688 149.132645 11055.19043 155.08577 2405.659912 156.102127 5714.930176 157.101196 26983.710938 158.117706 48253.539062 159.116898 53680.269531 161.132446 24007.460938 163.148224 5614.680176 169.101257 2787.52002 171.116867 26625.320312 173.132736 26862.019531 175.148102 10759.379883 183.116364 4469.189941 185.132339 19138.050781 187.148285 14794.830078 189.164139 7260.689941 197.132477 9336.349609 198.148758 8250.379883 199.148102 188311.359375 201.163879 28986.220703 203.178757 4656.399902 211.148514 8832.660156 212.164093 2827.48999 213.163788 53682.769531 215.179474 31725.880859 216.175674 11980.889648 217.195465 2388.389893 217.882339 2741.879883 225.163681 9110.269531 227.179565 26664.349609 229.194382 4388.970215 239.179688 15522.610352 241.194763 10326.0 253.194855 25902.080078 254.20343 2777.070068 255.211609 5884.359863 267.21051 10520.25 281.225861 3416.649902 283.241852 20134.160156 283.908905 2744.899902 290.212036 5554.390137 302.209625 9948.299805 304.226562 6202.189941 309.257507 209949.859375 316.226776 7029.870117 318.24353 5061.069824 326.283875 53748.660156 327.268066 8347.889648 344.296722 2460.620117 358.275848 2904.949951 370.274811 3077.469971 380.295105 7105.899902 412.320923 650736.4375 430.331635 151893.953125 448.341949 50915.628906 466.352997 46299.738281 481.488922 2316.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016276812 PEPMASS=483.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-alanine_L-isoleucine (known isomers: 17; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-5-7-8-15-18-23(30)19-16-13-11-9-10-12-14-17-20-24(31)28-22(4)26(32)29-25(27(33)34)21(3)6-2/h13,16,21-23,25,30H,5-12,14-15,17-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b16-13-/t21-,22-,23+,25-/m0/s1 INCHIAUX=CFHOSDKFIAUZFK-IQOJDNIWSA-N PUBMED=AP_205.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276812 SCANS=3029 53.261398 1430.209961 59.299992 1481.140015 64.72036 1586.420044 65.094391 1633.839966 66.120796 1760.209961 81.070427 2122.149902 86.685143 1561.410034 93.070251 2243.290039 95.085861 2112.26001 102.055222 4928.779785 105.070412 2960.030029 107.086037 3825.610107 109.101372 3318.25 119.085678 3080.25 121.101807 2028.109985 122.896332 2103.26001 133.101501 3072.360107 144.081177 4179.279785 144.102097 2600.129883 147.117157 1800.51001 157.101501 2099.409912 159.11702 5752.890137 161.132309 2053.590088 171.117371 3170.02002 173.132431 4327.529785 199.147964 18143.300781 201.164688 3262.22998 211.165634 1701.72998 213.1642 4747.140137 215.179688 3503.75 227.179932 3742.429932 236.882645 2189.389893 238.426193 1812.530029 239.178604 2272.830078 241.195465 1983.619995 242.154465 3048.530029 253.195236 3277.110107 267.210999 2454.570068 283.242218 2316.219971 287.081207 1822.939941 288.196533 1642.839966 309.257721 25751.660156 352.26355 8389.360352 357.971985 1827.900024 398.305328 46133.988281 416.316711 11430.509766 449.399567 1733.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276814 PEPMASS=483.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-alanine_L-isoleucine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H50N2O5/c1-5-7-8-15-18-23(30)19-16-13-11-9-10-12-14-17-20-24(31)28-22(4)26(32)29-25(27(33)34)21(3)6-2/h13,16,21-23,25,30H,5-12,14-15,17-20H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/b16-13-/t21-,22-,23+,25-/m0/s1 INCHIAUX=CFHOSDKFIAUZFK-IQOJDNIWSA-N PUBMED=AP_205.mzML:scan:2096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276814 SCANS=3030 50.308319 1408.23999 93.070747 2040.5 95.086037 2510.899902 104.070831 3240.169922 105.070213 4434.620117 107.085999 3617.850098 116.071091 3847.52002 119.086182 2928.870117 119.989403 1788.839966 121.101479 3321.350098 131.085312 2755.820068 133.101639 2900.439941 145.101532 5517.22998 147.116241 3500.409912 149.742813 1792.51001 157.101273 3254.77002 158.11734 5869.779785 159.117172 8752.75 171.116638 2712.550049 173.131882 3128.879883 175.148056 1930.660034 185.131866 2192.820068 189.164322 2889.100098 196.265671 1984.199951 197.132538 2050.439941 199.147949 17656.730469 201.164322 4252.049805 213.163147 7470.959961 215.180405 4224.899902 232.932724 2253.409912 242.152145 2243.889893 253.19458 4148.029785 263.853027 1694.089966 283.241516 2654.25 302.21106 2341.669922 309.257141 26302.240234 326.283417 3630.23999 352.262848 3641.27002 394.310211 2532.040039 405.51889 1681.449951 412.320862 69908.820312 430.331543 25720.070312 448.342255 11001.650391 466.352539 6146.0 472.898499 1812.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016276816 PEPMASS=561.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_D-isoleucine_L-phenylalanine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C33H56N2O5/c1-4-6-7-17-22-28(36)23-18-12-10-8-9-11-13-19-24-30(37)35-31(26(3)5-2)32(38)34-29(33(39)40)25-27-20-15-14-16-21-27/h14-16,20-21,26,28-29,31,36H,4-13,17-19,22-25H2,1-3H3,(H,34,38)(H,35,37)(H,39,40)/t26-,28?,29+,31-/m1/s1 INCHIAUX=HKZJDBVHUZRDKX-LXVOYCAVSA-N PUBMED=AP_205.mzML:scan:3094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276816 SCANS=3031 60.74894 1751.199951 81.070717 3079.399902 83.049957 10648.540039 91.055054 2648.429932 93.070351 2905.850098 95.086082 5229.330078 100.075974 6281.839844 105.070343 3104.209961 107.085854 7308.970215 109.101547 3766.330078 112.075821 5426.72998 119.085716 5887.660156 121.10141 2178.129883 123.017311 1854.76001 131.085495 5894.399902 133.101334 5292.330078 135.117355 3106.52002 143.08551 3049.129883 145.101349 6646.859863 147.116806 6744.450195 150.469559 2299.300049 154.122833 12386.740234 157.100967 7030.100098 159.116867 14942.049805 161.132874 4789.299805 171.116928 4911.540039 173.132614 6415.700195 185.132462 4010.060059 187.14798 4823.560059 199.148132 56621.621094 201.163696 3979.649902 213.163101 9573.879883 215.179459 7761.740234 227.179031 6480.029785 241.194595 2079.23999 253.194641 6879.839844 283.240479 3870.25 298.216309 4352.379883 309.257568 38385.898438 326.284485 13944.709961 365.852264 2177.449951 393.35318 1984.329956 408.325806 173082.4375 426.336792 12148.910156 444.346802 2828.290039 508.379761 3435.73999 561.410278 2224.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016276818 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_205.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276818 SCANS=3032 52.051769 1277.170044 55.806252 1573.51001 77.039574 2714.679932 85.979263 1582.02002 91.054817 31511.220703 92.548203 2664.330078 93.070427 80686.648438 95.049599 12255.339844 103.054672 48123.449219 105.045059 4139.0 107.049347 3028.149902 110.831398 1580.439941 118.065041 3147.719971 119.049423 5088.870117 120.427307 1893.689941 121.065041 1099119.375 135.043793 4783.649902 146.060303 19602.039062 147.04451 5073.689941 149.096039 49132.820312 164.070526 456548.84375 165.054611 20892.970703 174.091034 2419.939941 192.101761 41718.601562 193.085953 130963.820312 198.186111 2077.060059 208.060364 87624.203125 226.07312 3498.800049 236.091614 805167.6875 254.101486 8267.679688 282.133972 18631.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016276820 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_205.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276820 SCANS=3033 50.967079 1161.660034 59.298271 1172.170044 69.070587 5853.359863 82.460327 1351.329956 84.045212 3794.48999 84.131271 1285.319946 84.324966 1179.550049 86.097069 217053.125 110.25605 1351.089966 111.213097 1294.660034 111.407013 1271.01001 129.139236 1561.030029 132.102005 244352.3125 140.034164 7977.430176 151.241776 1390.400024 158.044708 16440.890625 187.063004 1502.02002 218.093185 3005.159912 274.9935 1288.689941 285.761566 1389.829956 289.201996 1724.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016276821 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_200.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276821 SCANS=3034 70.102333 1366.540039 71.445473 1326.579956 77.039413 2250.780029 78.013931 1408.119995 78.026367 1363.180054 83.057823 1330.699951 84.08149 9033.889648 85.0765 1908.339966 91.05484 62214.96875 91.060631 3093.219971 95.049751 24993.699219 95.060333 4294.149902 103.054733 3812.679932 104.456192 1555.900024 107.049797 4518.370117 109.0653 3779.830078 112.11235 1853.619995 113.091042 1574.76001 116.96698 8023.049805 118.065369 2942.899902 119.049431 137532.5 120.05706 1519.939941 121.065086 5644.439941 123.044273 189388.5625 124.973022 1778.920044 136.07576 580710.75 137.059677 3591.300049 139.982254 3317.280029 141.997772 5202.660156 144.065704 8169.830078 147.044083 85962.5625 153.998047 3109.409912 155.9767 1629.839966 165.054672 448686.40625 172.008316 136993.59375 173.987503 3136.310059 181.99292 2267.469971 182.081223 335907.59375 186.023987 2421.600098 186.995361 3675.909912 199.004669 1723.060059 200.003265 133722.40625 213.97551 1645.01001 223.018799 2057.080078 227.050507 3274.800049 237.12352 29620.109375 255.045166 6076.129883 255.131775 9038.700195 255.254578 3544.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016276823 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276823 SCANS=3035 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016276825 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)16(21-17(22)12(2)3)18(23)20-15(19(24)25)11-14-9-7-6-8-10-14/h6-10,13,15-16H,2,5,11H2,1,3-4H3,(H,20,23)(H,21,22)(H,24,25)/t13-,15+,16-/m1/s1 INCHIAUX=DCOGLUIKCQEOLI-VNQPRFMTSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276825 SCANS=3036 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016276827 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_200.mzML:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276827 SCANS=3037 58.772739 2044.819946 69.070763 2515.709961 72.04512 5241.160156 74.097092 10403.429688 81.070503 2434.459961 88.112602 2777.320068 92.546867 5721.850098 100.07618 22233.189453 142.122574 5967.100098 143.737427 1974.199951 154.98349 2164.459961 156.138351 3620.129883 156.398499 2187.860107 161.53241 2406.780029 170.154266 4312.220215 193.970871 2538.800049 308.295532 3971.429932 336.325714 130288.90625 350.342438 12472.5 438.463226 3772.709961 506.44458 2691.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016276829 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276829 SCANS=3038 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016276831 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276831 SCANS=3039 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016276833 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276833 SCANS=3040 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016276835 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-proline (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-2-3-11-17(22)20-15(13-14-8-5-4-6-9-14)18(23)21-12-7-10-16(21)19(24)25/h3-6,8-9,11,15-16H,2,7,10,12-13H2,1H3,(H,20,22)(H,24,25)/b11-3+/t15-,16-/m0/s1 INCHIAUX=FMBPKDAMVWKOSD-QBZZVYAZSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276835 SCANS=3041 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016276837 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276837 SCANS=3042 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016276839 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276839 SCANS=3043 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016276841 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276841 SCANS=3044 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016276843 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276843 SCANS=3045 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016276845 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276845 SCANS=3046 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016276847 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=ZLFGPDUQVVLHRX-WCABBAIRSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276847 SCANS=3047 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016276849 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276849 SCANS=3048 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016276852 PEPMASS=435.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-histidine_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H38N4O4/c1-4-6-7-8-9-10-11-12-13-20(28)26-19(14-18-15-24-16-25-18)22(29)27-21(23(30)31)17(3)5-2/h4,15-17,19,21H,1,5-14H2,2-3H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)/t17-,19-,21-/m0/s1 INCHIAUX=JTBVAHDXBBHUGZ-CUWPLCDZSA-N PUBMED=AP_200.mzML:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276852 SCANS=3049 53.96032 1795.579956 70.962677 1462.869995 71.086128 1399.23999 87.299423 1659.22998 95.060768 11213.330078 96.06443 2220.300049 99.591492 1518.959961 101.98307 1495.319946 111.977577 1768.48999 112.087639 10368.299805 113.091141 2425.189941 121.065536 2051.340088 135.320404 1495.329956 144.080933 6288.040039 156.067535 1584.849976 181.122131 1958.969971 289.994476 1688.339966 294.395691 1690.420044 371.187561 3324.159912 435.299225 41760.261719 435.346436 1952.569946 435.413239 22469.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016276854 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276854 SCANS=3050 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016276856 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276856 SCANS=3051 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016276858 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)27-22(2)25(30)28-21-18-19-23(28)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,29)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=UUWLNTINIIODEW-NXDWNWMYSA-N PUBMED=AP_200.mzML:scan:3184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276858 SCANS=3052 53.40591 1698.459961 57.07069 1645.140015 62.191639 1710.459961 81.070183 2688.379883 85.101448 3029.179932 91.054718 2860.030029 93.070671 8068.959961 95.049309 2665.780029 95.085999 3016.76001 101.741257 1636.640015 103.054672 5380.399902 105.791687 1725.719971 109.37532 1614.880005 121.065033 148524.890625 123.117577 1836.530029 138.091431 14247.25 139.036591 1881.930054 149.096268 7267.450195 193.086105 30356.570312 210.112228 34342.238281 232.58934 1768.189941 283.262482 6866.169922 284.266479 20142.080078 288.973053 1828.780029 300.837524 1848.560059 362.305145 3783.23999 390.335327 15353.69043 406.294647 15497.94043 410.43512 3365.830078 434.326263 167182.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016276860 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JJNLWUWCAVJZCR-ZZMAAMMKSA-N PUBMED=AP_200.mzML:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276860 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276860 SCANS=3053 51.89817 1739.680054 53.284161 1881.030029 57.070621 1720.310059 78.343803 1679.540039 81.070343 5075.189941 83.019997 1774.160034 83.085999 1715.540039 87.044548 7306.649902 89.060318 155590.734375 89.406036 1885.76001 90.063568 27375.140625 95.085953 5831.990234 103.039383 16508.240234 107.070618 10968.740234 117.070099 8357.400391 118.064873 2472.939941 130.065155 6108.200195 130.086441 6996.370117 132.081024 4834.029785 133.085983 156009.84375 134.089218 40586.160156 135.115875 2202.72998 143.073288 8223.929688 144.080795 897530.4375 145.084213 4058.189941 155.060394 2234.939941 156.080185 3209.600098 159.091858 3938.47998 161.107269 107490.257812 172.074585 2618.439941 177.111984 48166.878906 178.115417 14550.769531 192.208969 2248.909912 195.122849 3735.209961 221.138397 5082.399902 239.148926 7206.450195 240.151154 4122.830078 242.050537 2277.389893 244.791199 2109.090088 256.102692 2947.209961 282.27829 2924.050049 283.175568 6562.180176 284.177216 5152.109863 327.200531 38951.960938 328.204559 37796.871094 341.220001 2578.169922 367.37674 3953.679932 373.745728 2441.26001 406.310394 10342.019531 408.326233 26523.080078 423.337006 38793.71875 425.352295 117687.148438 527.497314 10260.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016276862 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276862 SCANS=3054 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016276864 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-glutamate (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H22N2O7/c1-4-7(2)11(16-12(20)8(3)17)13(21)15-9(14(22)23)5-6-10(18)19/h7,9,11H,4-6H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t7-,9+,11-/m1/s1 INCHIAUX=XDFNLQQXJKTGSQ-POZPLHJXSA-L PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276864 SCANS=3055 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016276866 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276866 SCANS=3056 51.633629 1229.329956 55.054951 1196.920044 58.065899 4288.109863 60.082569 1253.069946 66.427963 1349.180054 68.050323 1947.430054 70.065941 56477.339844 72.081589 13076.700195 74.024361 16935.800781 79.58474 1571.150024 82.411217 1378.900024 84.081444 25514.730469 88.039963 7855.149902 93.809029 1384.040039 98.060493 3211.23999 98.090851 3180.360107 98.096909 39217.328125 98.103363 2057.840088 100.112587 4459.5 102.055397 75202.617188 110.09684 17434.060547 114.055267 18420.230469 116.070923 87570.757812 127.086609 2683.050049 127.122993 2244.01001 130.08638 77614.53125 141.102249 5131.589844 142.086349 239614.46875 144.101959 130210.101562 153.102631 13410.879883 156.102112 2669.560059 158.118469 2067.01001 159.112885 2671.25 161.128937 7529.810059 187.144135 336993.03125 188.10733 3135.409912 197.072571 1895.969971 199.108047 1543.780029 199.14418 41720.46875 210.123932 4411.47998 213.123138 4873.569824 213.160324 8508.009766 225.102417 6124.319824 226.773621 1582.579956 242.128983 5711.950195 245.562012 1630.930054 256.166168 20150.369141 259.160339 5043.52002 268.10788 7950.25 273.014221 1529.430054 285.132172 2244.23999 302.207214 197256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016276867 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276867 SCANS=3057 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016276869 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276869 SCANS=3058 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016276872 PEPMASS=418.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C24H23N3O4/c1-2-8-22(28)26-20(13-16-9-4-3-5-10-16)23(29)27-21(24(30)31)14-17-15-25-19-12-7-6-11-18(17)19/h3-7,9-12,15,20-21,25H,13-14H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=BFNKIYHXNHMVKG-SFTDATJTSA-N PUBMED=AP_200.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276872 SCANS=3059 64.662804 1423.25 90.784622 1301.680054 194.952805 1677.839966 220.838364 1713.859985 232.093536 2916.050049 258.073883 4549.930176 267.128174 1825.030029 346.154022 2607.22998 418.173706 129658.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016276874 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-15-12-11-13-17(22)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=UGGLJOOTHZVUQT-AOIWGVFYSA-N PUBMED=AP_200.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276874 SCANS=3060 57.070629 2411.139893 59.11166 1406.160034 59.26202 1218.0 59.430382 1582.069946 63.54174 1313.930054 74.024307 2432.709961 94.754311 1603.829956 102.055138 6605.160156 113.071167 4828.560059 116.66729 1674.869995 119.085808 15384.669922 120.089088 6839.220215 127.111603 5497.529785 130.086273 7489.649902 134.990967 1679.599976 144.080566 2780.810059 155.117706 6170.910156 161.259842 1424.359985 171.388824 1628.329956 176.83493 1657.76001 184.169617 4590.120117 198.123886 48905.039062 198.141907 2724.689941 206.409912 1699.060059 244.16568 10871.30957 280.850098 1777.619995 281.2229 2839.669922 289.630005 1750.780029 290.20752 6360.189941 324.228058 32980.820312 370.27124 5762.169922 397.115845 1773.01001 416.314941 4309.080078 416.365814 5341.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016276876 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276876 SCANS=3061 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016276878 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=KNCRWSJEUJUKEB-DRZSPHRISA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276878 SCANS=3062 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016276881 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276881 SCANS=3063 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016276883 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276883 SCANS=3064 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016276886 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276886 SCANS=3065 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016276888 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C18H30N2O4/c1-6-9-10-11-14(21)19-15(12(4)7-2)17(22)20-16(18(23)24)13(5)8-3/h1,12-13,15-16H,7-11H2,2-5H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13+,15-,16+/m1/s1 INCHIAUX=CNZGJLSYGGVXNR-CLWVCHIJSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276888 SCANS=3066 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016276891 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_200.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276891 SCANS=3067 70.102333 1366.540039 71.445473 1326.579956 77.039413 2250.780029 78.013931 1408.119995 78.026367 1363.180054 83.057823 1330.699951 84.08149 9033.889648 85.0765 1908.339966 91.05484 62214.96875 91.060631 3093.219971 95.049751 24993.699219 95.060333 4294.149902 103.054733 3812.679932 104.456192 1555.900024 107.049797 4518.370117 109.0653 3779.830078 112.11235 1853.619995 113.091042 1574.76001 116.96698 8023.049805 118.065369 2942.899902 119.049431 137532.5 120.05706 1519.939941 121.065086 5644.439941 123.044273 189388.5625 124.973022 1778.920044 136.07576 580710.75 137.059677 3591.300049 139.982254 3317.280029 141.997772 5202.660156 144.065704 8169.830078 147.044083 85962.5625 153.998047 3109.409912 155.9767 1629.839966 165.054672 448686.40625 172.008316 136993.59375 173.987503 3136.310059 181.99292 2267.469971 182.081223 335907.59375 186.023987 2421.600098 186.995361 3675.909912 199.004669 1723.060059 200.003265 133722.40625 213.97551 1645.01001 223.018799 2057.080078 227.050507 3274.800049 237.12352 29620.109375 255.045166 6076.129883 255.131775 9038.700195 255.254578 3544.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016276893 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276893 SCANS=3068 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016276895 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H30N2O4/c1-6-8-9-10-15(21)19-14(11-12(3)4)17(22)20-16(18(23)24)13(5)7-2/h1,12-14,16H,7-11H2,2-5H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-,16-/m0/s1 INCHIAUX=ZEOOCEMZQIOAHZ-DZKIICNBSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276895 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276895 SCANS=3069 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016276897 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276897 SCANS=3070 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016276899 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276899 SCANS=3071 51.24073 1019.580017 51.704182 1144.560059 58.694229 1146.589966 82.535767 1329.180054 90.977341 9312.740234 91.579048 1090.25 99.293373 1370.130005 100.069778 2326.439941 100.076157 23272.009766 113.060043 1742.199951 120.338074 1284.949951 144.080902 3509.560059 147.520874 1481.880005 159.07692 2548.389893 160.075623 4249.02002 172.097366 1279.369995 181.372452 1196.73999 220.934631 1667.76001 243.13443 3464.360107 267.257812 1469.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016276901 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276901 SCANS=3072 71.626404 1464.619995 76.514526 1417.51001 81.851547 1375.209961 84.08139 2779.26001 86.096893 2660.26001 91.054779 13069.480469 92.546333 1341.280029 95.049667 4877.080078 99.044144 1807.869995 103.75132 1472.130005 113.549812 1481.349976 119.049469 31229.060547 121.065163 2750.850098 123.04425 49501.128906 129.139221 2003.72998 136.075806 163369.640625 136.29248 1584.780029 147.044113 24903.589844 151.984009 2040.209961 152.858932 1423.380005 154.032013 1775.969971 158.044937 2358.639893 164.109116 1502.390015 165.054703 132798.15625 170.902573 1504.619995 182.081223 128100.023438 198.06073 1920.219971 200.03801 2835.439941 218.027954 1495.969971 218.047928 3347.98999 238.038971 2086.689941 339.240631 3378.929932 358.650299 1792.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016276902 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276902 SCANS=3073 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016276905 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276905 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276905 SCANS=3074 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016276907 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276907 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276907 SCANS=3075 51.633629 1229.329956 55.054951 1196.920044 58.065899 4288.109863 60.082569 1253.069946 66.427963 1349.180054 68.050323 1947.430054 70.065941 56477.339844 72.081589 13076.700195 74.024361 16935.800781 79.58474 1571.150024 82.411217 1378.900024 84.081444 25514.730469 88.039963 7855.149902 93.809029 1384.040039 98.060493 3211.23999 98.090851 3180.360107 98.096909 39217.328125 98.103363 2057.840088 100.112587 4459.5 102.055397 75202.617188 110.09684 17434.060547 114.055267 18420.230469 116.070923 87570.757812 127.086609 2683.050049 127.122993 2244.01001 130.08638 77614.53125 141.102249 5131.589844 142.086349 239614.46875 144.101959 130210.101562 153.102631 13410.879883 156.102112 2669.560059 158.118469 2067.01001 159.112885 2671.25 161.128937 7529.810059 187.144135 336993.03125 188.10733 3135.409912 197.072571 1895.969971 199.108047 1543.780029 199.14418 41720.46875 210.123932 4411.47998 213.123138 4873.569824 213.160324 8508.009766 225.102417 6124.319824 226.773621 1582.579956 242.128983 5711.950195 245.562012 1630.930054 256.166168 20150.369141 259.160339 5043.52002 268.10788 7950.25 273.014221 1529.430054 285.132172 2244.23999 302.207214 197256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016276910 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276910 SCANS=3076 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016276912 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C19H24N2O4/c1-4-9-16(22)21-17(13(3)5-2)18(23)20-15(19(24)25)12-14-10-7-6-8-11-14/h6-8,10-11,13,15,17H,5,12H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t13-,15+,17-/m1/s1 INCHIAUX=IQIFVCRYVYFCLV-UKPHBRMFSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276912 SCANS=3077 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016276915 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276915 SCANS=3078 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016276917 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276917 SCANS=3079 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016276919 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-glutamate (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H22N2O7/c1-7(2)6-10(16-12(20)8(3)17)13(21)15-9(14(22)23)4-5-11(18)19/h7,9-10H,4-6H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t9-,10-/m0/s1 INCHIAUX=WHKUXDNGIMSACO-UWVGGRQHSA-L PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276919 SCANS=3080 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016276921 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276921 SCANS=3081 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016276923 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276923 SCANS=3082 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016276924 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)16-11(4)14(19)17-13(15(20)21)10(3)6-2/h1,10-11,13H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=BPLBTPMUWRBXCS-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276924 SCANS=3083 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016276926 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_200.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276926 SCANS=3084 65.321129 1050.890015 70.065933 50608.710938 86.060463 1923.410034 90.05513 2488.810059 92.552811 2779.620117 98.096909 8906.700195 112.25898 1297.719971 113.07135 46013.28125 113.07917 2970.389893 114.055412 28893.070312 115.087051 2730.830078 139.050201 7638.819824 141.065887 6015.890137 141.102112 2428.639893 142.086304 137599.53125 159.076187 1422.97998 173.84964 1177.780029 184.144516 1126.699951 185.091919 7933.410156 187.107437 3568.080078 202.081299 1618.890015 213.086914 3494.01001 224.169174 1224.819946 231.097443 17556.089844 232.542282 1266.819946 248.066772 3119.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016276928 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C18H30N2O4/c1-6-9-10-11-14(21)19-15(12(4)7-2)17(22)20-16(18(23)24)13(5)8-3/h1,12-13,15-16H,7-11H2,2-5H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15-,16-/m0/s1 INCHIAUX=CNZGJLSYGGVXNR-SDADXPQNSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276928 SCANS=3085 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016276930 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276930 SCANS=3086 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016276932 PEPMASS=311.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-valine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C16H26N2O4/c1-6-7-8-9-12(19)17-13(10(2)3)15(20)18-14(11(4)5)16(21)22/h1,10-11,13-14H,7-9H2,2-5H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m0/s1 INCHIAUX=YLGJIPJVTCKYMZ-KBPBESRZSA-N PUBMED=AP_200.mzML:scan:2225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276932 SCANS=3087 54.0481 1117.300049 56.638241 1320.719971 57.070801 10190.719727 60.75824 1153.160034 65.450867 1151.530029 85.065521 9418.610352 87.728493 1460.099976 91.05484 7650.47998 93.070488 16901.330078 95.04953 3229.02002 103.054588 9974.490234 116.05027 1506.390015 121.065071 281703.96875 135.044189 15311.120117 138.091446 26821.060547 149.096237 12953.19043 161.096054 21733.539062 165.055206 2657.860107 177.054794 2101.040039 182.081543 6722.620117 193.085983 70386.328125 193.103561 3646.810059 199.050125 7471.560059 210.112411 78806.796875 222.148743 11468.80957 227.081711 6043.600098 228.122452 2003.160034 250.179977 32103.550781 256.108185 1890.150024 266.13858 25311.609375 294.169861 226108.859375 311.165039 8243.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016276934 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276934 SCANS=3088 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016276936 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_200.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276936 SCANS=3089 65.321129 1050.890015 70.065933 50608.710938 86.060463 1923.410034 90.05513 2488.810059 92.552811 2779.620117 98.096909 8906.700195 112.25898 1297.719971 113.07135 46013.28125 113.07917 2970.389893 114.055412 28893.070312 115.087051 2730.830078 139.050201 7638.819824 141.065887 6015.890137 141.102112 2428.639893 142.086304 137599.53125 159.076187 1422.97998 173.84964 1177.780029 184.144516 1126.699951 185.091919 7933.410156 187.107437 3568.080078 202.081299 1618.890015 213.086914 3494.01001 224.169174 1224.819946 231.097443 17556.089844 232.542282 1266.819946 248.066772 3119.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016276938 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276938 SCANS=3090 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016276940 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=ZLFGPDUQVVLHRX-QXEWZRGKSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276940 SCANS=3091 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016276942 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276942 SCANS=3092 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016276944 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276944 SCANS=3093 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016276947 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=HAJPXGRMBKMAOZ-IPILIZDMSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276947 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276947 SCANS=3094 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016276949 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-4-5-11-16(22)21-17(13(2)3)18(23)20-15(19(24)25)12-14-9-7-6-8-10-14/h5-11,13,15,17H,4,12H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/b11-5+/t15-,17-/m0/s1 INCHIAUX=HKODUWCSCUTERK-KVYIFCTOSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276949 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276949 SCANS=3095 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016276951 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-2-5-12(17)15-8-3-6-10(15)13(18)16-9-4-7-11(16)14(19)20/h10-11H,3-4,6-9H2,1H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=DWGJAGFKEFELET-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276951 SCANS=3096 50.591919 1040.209961 55.01881 2623.030029 56.641769 1439.209961 69.034393 2348.540039 80.948517 4440.77002 85.301201 1432.030029 89.764122 1327.01001 120.044296 1359.77002 120.080849 12379.160156 130.065125 1648.160034 132.044601 1652.189941 142.06517 1646.089966 144.080872 11420.879883 145.084061 19373.589844 146.023697 24995.699219 146.059677 6617.560059 146.59729 1224.459961 149.02301 1799.069946 156.044189 4731.169922 160.075851 3313.610107 162.054947 25311.970703 164.930161 3761.169922 166.086441 5680.410156 170.060028 6213.930176 174.055054 261448.3125 181.454346 1456.900024 188.070694 46064.609375 188.087738 2347.639893 216.065582 70438.546875 230.521942 1493.630005 234.076141 2087.370117 262.107422 11093.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016276953 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_200.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276953 SCANS=3097 71.086304 34638.871094 90.490967 1825.430054 91.054764 28683.210938 93.070396 74465.882812 95.049751 14081.230469 95.78006 1556.630005 97.734253 1497.25 99.080933 31375.509766 103.047752 2704.159912 103.054611 48826.589844 105.045174 3933.419922 116.10704 8712.370117 120.056992 1825.310059 121.065033 1148842.75 138.091354 114909.617188 138.099655 2306.77002 142.122864 5940.850098 144.138504 7176.160156 149.096191 52470.351562 165.054886 9929.240234 182.081512 21106.609375 193.085922 243651.28125 210.112335 273245.59375 228.123581 4465.060059 236.140121 2654.689941 236.164246 56907.621094 264.195557 131457.1875 280.153992 103026.84375 280.184845 4206.330078 283.199097 2035.23999 308.185364 759173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016276956 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_200.mzML:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276956 SCANS=3098 56.760288 1478.459961 58.549019 1289.329956 71.086311 85907.65625 72.751083 1620.199951 91.054764 23294.759766 93.070412 54673.75 95.049606 11043.959961 99.080887 24251.900391 103.054588 33494.710938 103.061043 2765.810059 105.0448 2560.48999 105.070427 2534.439941 116.10717 5792.569824 120.081123 3031.379883 121.065018 784568.1875 125.996246 1811.839966 138.0914 74112.0625 142.122238 3694.22998 144.138367 5195.939941 149.096176 39994.730469 165.054596 4992.649902 172.901749 1778.660034 172.916443 1688.349976 182.081268 11763.519531 193.085892 171853.625 197.564911 1804.589966 198.889084 1853.380005 210.112366 212074.828125 228.122147 4080.919922 236.164291 42969.308594 264.195648 89570.523438 276.398987 1725.390015 280.154083 81918.1875 299.583801 1978.609985 308.185364 731513.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016276959 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=WZSCAQRLNGDNHH-AAEUAGOBSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276959 SCANS=3099 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016276961 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)13(18)16-12(9(2)3)14(19)17-8-6-7-11(17)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=WVGCQKDWLJNOGG-AMYKANGRSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276961 SCANS=3100 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016276963 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276963 SCANS=3101 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016276965 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,18)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=MIAAKEAHUGKROO-OBGXAZDVSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276965 SCANS=3102 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016276967 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-leucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H30N2O4/c1-6-8-9-10-15(21)20-16(13(5)7-2)17(22)19-14(18(23)24)11-12(3)4/h1,12-14,16H,7-11H2,2-5H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-,16-/m0/s1 INCHIAUX=ROAGBZXZWOMWEV-DZKIICNBSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276967 SCANS=3103 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016276969 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276969 SCANS=3104 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016276970 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276970 SCANS=3105 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016276972 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276972 SCANS=3106 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016276974 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276974 SCANS=3107 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016276976 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_200.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276976 SCANS=3108 65.321129 1050.890015 70.065933 50608.710938 86.060463 1923.410034 90.05513 2488.810059 92.552811 2779.620117 98.096909 8906.700195 112.25898 1297.719971 113.07135 46013.28125 113.07917 2970.389893 114.055412 28893.070312 115.087051 2730.830078 139.050201 7638.819824 141.065887 6015.890137 141.102112 2428.639893 142.086304 137599.53125 159.076187 1422.97998 173.84964 1177.780029 184.144516 1126.699951 185.091919 7933.410156 187.107437 3568.080078 202.081299 1618.890015 213.086914 3494.01001 224.169174 1224.819946 231.097443 17556.089844 232.542282 1266.819946 248.066772 3119.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016276978 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276978 SCANS=3109 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016276980 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276980 SCANS=3110 51.633629 1229.329956 55.054951 1196.920044 58.065899 4288.109863 60.082569 1253.069946 66.427963 1349.180054 68.050323 1947.430054 70.065941 56477.339844 72.081589 13076.700195 74.024361 16935.800781 79.58474 1571.150024 82.411217 1378.900024 84.081444 25514.730469 88.039963 7855.149902 93.809029 1384.040039 98.060493 3211.23999 98.090851 3180.360107 98.096909 39217.328125 98.103363 2057.840088 100.112587 4459.5 102.055397 75202.617188 110.09684 17434.060547 114.055267 18420.230469 116.070923 87570.757812 127.086609 2683.050049 127.122993 2244.01001 130.08638 77614.53125 141.102249 5131.589844 142.086349 239614.46875 144.101959 130210.101562 153.102631 13410.879883 156.102112 2669.560059 158.118469 2067.01001 159.112885 2671.25 161.128937 7529.810059 187.144135 336993.03125 188.10733 3135.409912 197.072571 1895.969971 199.108047 1543.780029 199.14418 41720.46875 210.123932 4411.47998 213.123138 4873.569824 213.160324 8508.009766 225.102417 6124.319824 226.773621 1582.579956 242.128983 5711.950195 245.562012 1630.930054 256.166168 20150.369141 259.160339 5043.52002 268.10788 7950.25 273.014221 1529.430054 285.132172 2244.23999 302.207214 197256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016276982 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-isoleucine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H24N2O4/c1-4-9-16(22)20-15(12-14-10-7-6-8-11-14)18(23)21-17(19(24)25)13(3)5-2/h6-8,10-11,13,15,17H,5,12H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,17-/m0/s1 INCHIAUX=SOQHMFRKLUPNPN-QRTARXTBSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276982 SCANS=3111 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016276984 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-8(3)16/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KPGBFTSLWDTNOM-ABRBJEARSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276984 SCANS=3112 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016276986 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276986 SCANS=3113 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016276988 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_200.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276988 SCANS=3114 51.24073 1019.580017 51.704182 1144.560059 58.694229 1146.589966 82.535767 1329.180054 90.977341 9312.740234 91.579048 1090.25 99.293373 1370.130005 100.069778 2326.439941 100.076157 23272.009766 113.060043 1742.199951 120.338074 1284.949951 144.080902 3509.560059 147.520874 1481.880005 159.07692 2548.389893 160.075623 4249.02002 172.097366 1279.369995 181.372452 1196.73999 220.934631 1667.76001 243.13443 3464.360107 267.257812 1469.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016276990 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-valine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-4-5-11-16(22)20-15(12-14-9-7-6-8-10-14)18(23)21-17(13(2)3)19(24)25/h5-11,13,15,17H,4,12H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/b11-5+/t15-,17-/m0/s1 INCHIAUX=DZTRTQCHJRNRTM-KVYIFCTOSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276990 SCANS=3115 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016276992 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)17(22)21-16(12(2)3)18(23)20-15(19(24)25)11-14-9-7-6-8-10-14/h5-10,12,15-16H,11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/b13-5+/t15-,16-/m0/s1 INCHIAUX=PRDDYNBHMPYVOE-RIKNHUIHSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276992 SCANS=3116 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016276993 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276993 SCANS=3117 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016276995 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276995 SCANS=3118 56.766628 1094.939941 57.070782 2788.47998 67.055107 1520.76001 72.081833 3064.550049 80.177948 1327.170044 81.070518 1487.219971 90.977287 1945.170044 91.054771 3781.199951 93.070457 7336.27002 95.060989 6014.22998 95.085983 1693.550049 96.058144 2056.679932 96.064133 1920.439941 99.080528 2054.75 103.054619 4205.580078 105.070488 1953.359985 109.101509 2085.76001 112.08725 3127.360107 113.091087 2405.02002 119.085983 1522.030029 121.065071 98754.828125 122.068283 2453.060059 123.092163 3122.23999 124.095078 2675.820068 127.111961 2456.840088 131.085922 1980.790039 138.091492 10199.200195 145.100784 1666.550049 149.096146 6431.720215 156.830475 1630.72998 157.023514 1608.930054 167.080948 2730.189941 168.084991 2302.209961 169.104446 1741.609985 170.153488 11604.490234 184.107697 4656.879883 185.11142 3129.669922 187.180359 7599.97998 193.085907 22221.689453 210.112442 19114.580078 211.34549 1580.829956 217.159134 2138.379883 238.215988 8774.169922 255.24324 5069.839844 259.275299 1513.140015 264.19632 4841.649902 273.184448 2414.77002 292.226471 13195.929688 308.184357 9093.969727 308.250671 2231.780029 312.128906 1958.550049 312.327881 3458.320068 336.216431 84441.421875 353.139557 1976.089966 353.226624 3250.179932 353.263092 12075.769531 353.312561 4651.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016276997 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276997 SCANS=3119 51.648369 1247.839966 60.042439 1287.530029 63.541229 1341.569946 70.309303 1612.72998 71.086281 21013.460938 71.119652 1265.709961 72.77243 1553.550049 77.524918 1328.630005 80.948387 2094.75 83.896873 1327.030029 90.977074 2390.290039 91.054718 5090.080078 93.070389 11514.290039 97.16851 1502.189941 99.080887 6924.350098 103.054482 5719.509766 121.065048 185446.46875 132.955582 1595.680054 134.661163 1666.839966 138.091339 18033.119141 149.096008 8914.540039 168.836884 1482.349976 182.081482 3874.75 193.085983 40068.269531 200.072266 1609.420044 210.096878 867.929993 210.11232 48417.660156 236.164093 11199.950195 264.195526 24210.289062 280.15451 20620.179688 308.185333 206522.65625 353.227875 10373.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016276999 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016276999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016276999 SCANS=3120 59.55727 1347.26001 71.086304 12838.129883 79.865189 1704.180054 80.948486 3184.340088 90.977226 5192.410156 91.054878 9779.580078 92.547447 3368.22998 93.07045 22417.550781 95.049667 4414.180176 99.080772 12854.80957 103.054642 13752.099609 104.698647 1965.170044 116.10746 3988.060059 120.08094 1741.140015 121.065041 443601.8125 138.09137 49262.75 142.122589 2335.25 144.13858 3903.929932 148.7034 1510.98999 149.096176 24119.630859 165.054901 3888.090088 181.712845 1993.160034 182.080719 10383.589844 193.085983 107348.34375 210.112381 131334.390625 221.522552 1658.680054 228.12355 1726.949951 236.164474 27203.109375 241.763199 1844.48999 264.195801 65280.769531 266.08139 5376.990234 279.534546 1618.050049 280.124695 3659.149902 280.154205 54557.339844 308.185394 482058.375 353.230896 16500.880859 374.801025 1874.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016277001 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_200.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277001 SCANS=3121 53.03952 29427.660156 63.936569 9481.160156 77.039093 56090.25 84.814613 9497.129883 91.054802 524231.25 93.070457 1238559.0 95.049637 191705.25 103.05468 721145.1875 105.045189 41852.269531 105.070503 33274.238281 107.049919 31155.490234 118.065353 29425.259766 119.049263 80811.273438 120.057037 13998.179688 121.065063 17377924.0 135.043777 69796.523438 136.076447 16682.740234 146.060074 320676.375 147.04451 74070.03125 147.080139 19431.150391 149.09613 915578.4375 163.06279 27398.740234 164.070541 7197000.5 165.054626 369014.34375 174.06665 11518.740234 174.090683 26881.0 192.101807 605972.6875 193.085953 1970850.0 201.958481 10391.910156 208.060425 1163066.5 226.071121 60514.96875 236.091644 11418059.0 238.143692 24696.490234 254.102158 48820.808594 282.133453 254336.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016277003 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277003 SCANS=3122 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016277005 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-3-13(2)18(23)21-11-7-10-16(21)17(22)20-15(19(24)25)12-14-8-5-4-6-9-14/h3-6,8-9,15-16H,7,10-12H2,1-2H3,(H,20,22)(H,24,25)/b13-3+/t15-,16-/m0/s1 INCHIAUX=FROAGEFIAZULCN-MQQFGPELSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277005 SCANS=3123 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277007 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11+,13-/m1/s1 INCHIAUX=VUYWGCKJUNIHEM-NTZNESFSSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277007 SCANS=3124 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016277009 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277009 SCANS=3125 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016277011 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277011 SCANS=3126 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016277012 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277012 SCANS=3127 58.960831 1187.76001 63.55703 1194.630005 64.840942 1241.869995 67.15052 1065.189941 67.73745 1181.98999 68.025307 1254.189941 72.658943 1192.76001 84.96032 1507.719971 87.044487 9840.419922 90.977364 3343.169922 106.065323 1622.439941 115.039467 4207.649902 115.075821 5889.919922 118.065147 1640.030029 120.044518 11832.0 121.019341 1633.530029 121.065521 2500.169922 130.065277 25443.109375 133.050598 1705.569946 143.070389 38656.199219 144.080902 12263.700195 148.075684 53672.589844 158.048981 1255.329956 158.060104 36381.710938 162.091339 41609.25 172.075439 24229.689453 176.069946 1835.079956 190.069107 2540.899902 190.086304 50125.671875 200.07045 30705.830078 218.081192 84400.023438 234.961563 5173.439941 236.12764 1613.890015 246.112137 2138.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277015 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(13(19)20)15-12(18)9(4)14-11(17)6-8(3)16/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=XQWSGEUXTVWRCL-AGROOBSYSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277015 SCANS=3128 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016277017 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277017 SCANS=3129 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277018 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277018 SCANS=3130 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277020 PEPMASS=435.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_D-isoleucine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C23H38N4O4/c1-4-6-7-8-9-10-11-12-13-20(28)27-21(17(3)5-2)22(29)26-19(23(30)31)14-18-15-24-16-25-18/h4,15-17,19,21H,1,5-14H2,2-3H3,(H,24,25)(H,26,29)(H,27,28)(H,30,31)/t17-,19+,21-/m1/s1 INCHIAUX=GXNPNBNMLUDBMF-SLYNCCJLSA-N PUBMED=AP_200.mzML:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277020 SCANS=3131 53.96032 1795.579956 70.962677 1462.869995 71.086128 1399.23999 87.299423 1659.22998 95.060768 11213.330078 96.06443 2220.300049 99.591492 1518.959961 101.98307 1495.319946 111.977577 1768.48999 112.087639 10368.299805 113.091141 2425.189941 121.065536 2051.340088 135.320404 1495.329956 144.080933 6288.040039 156.067535 1584.849976 181.122131 1958.969971 289.994476 1688.339966 294.395691 1690.420044 371.187561 3324.159912 435.299225 41760.261719 435.346436 1952.569946 435.413239 22469.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016277022 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277022 SCANS=3132 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016277023 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277023 SCANS=3133 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277025 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277025 SCANS=3134 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016277027 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277027 SCANS=3135 62.798439 1438.800049 65.195091 1539.449951 67.055031 1790.48999 71.904778 1534.050049 74.390373 1509.680054 83.085838 1689.180054 83.960953 1423.180054 84.045219 1925.660034 88.112694 5100.740234 93.070396 1924.209961 100.492577 1462.069946 103.054527 1752.0 106.409592 1590.859985 112.087013 1468.199951 121.065102 73149.59375 125.620934 2146.560059 130.049927 2979.080078 130.804733 1857.0 138.091385 22593.029297 146.023422 4791.620117 155.773132 1591.819946 156.138168 5967.569824 162.054779 8975.509766 174.055069 82665.140625 184.132996 5575.350098 188.034119 4929.629883 188.070602 9230.280273 190.08609 1773.97998 199.210144 1706.869995 202.070999 6230.350098 216.065399 24294.609375 220.081055 3270.97998 234.075333 1837.089966 262.10788 4349.259766 283.277618 1819.800049 303.169678 13450.919922 304.192017 2445.550049 304.226868 40869.839844 331.201019 2095.889893 349.198547 2374.350098 349.24585 46942.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016277029 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277029 SCANS=3136 50.697979 1267.800049 53.876099 1244.349976 55.007309 1191.150024 60.709309 1217.5 73.617287 1560.800049 80.375031 1356.390015 91.055023 6815.009766 92.553993 2645.600098 93.070442 17160.970703 95.049843 3978.169922 103.054657 7691.080078 109.232277 1589.469971 112.076492 5027.450195 118.145866 1573.890015 120.058411 1714.23999 121.065033 155328.203125 149.09668 2538.889893 193.085861 8441.660156 194.18985 1832.119995 232.132828 8440.080078 254.499283 1476.410034 276.124298 1677.48999 304.154053 133949.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016277031 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277031 SCANS=3137 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277033 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277033 SCANS=3138 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277035 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277035 SCANS=3139 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016277037 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277037 SCANS=3140 62.798439 1438.800049 65.195091 1539.449951 67.055031 1790.48999 71.904778 1534.050049 74.390373 1509.680054 83.085838 1689.180054 83.960953 1423.180054 84.045219 1925.660034 88.112694 5100.740234 93.070396 1924.209961 100.492577 1462.069946 103.054527 1752.0 106.409592 1590.859985 112.087013 1468.199951 121.065102 73149.59375 125.620934 2146.560059 130.049927 2979.080078 130.804733 1857.0 138.091385 22593.029297 146.023422 4791.620117 155.773132 1591.819946 156.138168 5967.569824 162.054779 8975.509766 174.055069 82665.140625 184.132996 5575.350098 188.034119 4929.629883 188.070602 9230.280273 190.08609 1773.97998 199.210144 1706.869995 202.070999 6230.350098 216.065399 24294.609375 220.081055 3270.97998 234.075333 1837.089966 262.10788 4349.259766 283.277618 1819.800049 303.169678 13450.919922 304.192017 2445.550049 304.226868 40869.839844 331.201019 2095.889893 349.198547 2374.350098 349.24585 46942.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016277039 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277039 SCANS=3141 50.697979 1267.800049 53.876099 1244.349976 55.007309 1191.150024 60.709309 1217.5 73.617287 1560.800049 80.375031 1356.390015 91.055023 6815.009766 92.553993 2645.600098 93.070442 17160.970703 95.049843 3978.169922 103.054657 7691.080078 109.232277 1589.469971 112.076492 5027.450195 118.145866 1573.890015 120.058411 1714.23999 121.065033 155328.203125 149.09668 2538.889893 193.085861 8441.660156 194.18985 1832.119995 232.132828 8440.080078 254.499283 1476.410034 276.124298 1677.48999 304.154053 133949.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016277041 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-isoleucine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)16(19(24)25)21-18(23)15(20-17(22)12(2)3)11-14-9-7-6-8-10-14/h6-10,13,15-16H,2,5,11H2,1,3-4H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1 INCHIAUX=KLZIBJFKOPLNTM-BPUTZDHNSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277041 SCANS=3142 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016277043 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277043 SCANS=3143 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016277045 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277045 SCANS=3144 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016277047 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277047 SCANS=3145 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016277049 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277049 SCANS=3146 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277051 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277051 SCANS=3147 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277053 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277053 SCANS=3148 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277055 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)14(19)17-8-6-7-11(17)13(18)16-12(9(2)3)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=ZPZFHIQCAUZPHP-AMYKANGRSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277055 SCANS=3149 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016277057 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-15-12-11-13-17(22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=VMHBLVHCYMJWSF-AOIWGVFYSA-N PUBMED=AP_200.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277057 SCANS=3150 57.070629 2411.139893 59.11166 1406.160034 59.26202 1218.0 59.430382 1582.069946 63.54174 1313.930054 74.024307 2432.709961 94.754311 1603.829956 102.055138 6605.160156 113.071167 4828.560059 116.66729 1674.869995 119.085808 15384.669922 120.089088 6839.220215 127.111603 5497.529785 130.086273 7489.649902 134.990967 1679.599976 144.080566 2780.810059 155.117706 6170.910156 161.259842 1424.359985 171.388824 1628.329956 176.83493 1657.76001 184.169617 4590.120117 198.123886 48905.039062 198.141907 2724.689941 206.409912 1699.060059 244.16568 10871.30957 280.850098 1777.619995 281.2229 2839.669922 289.630005 1750.780029 290.20752 6360.189941 324.228058 32980.820312 370.27124 5762.169922 397.115845 1773.01001 416.314941 4309.080078 416.365814 5341.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277059 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277059 SCANS=3151 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277061 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277061 SCANS=3152 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277063 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277063 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277063 SCANS=3153 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277065 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(13(18)19)15-12(17)9(3)14-11(16)5-6-20-4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MZTZZCDWPOZVSO-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277065 SCANS=3154 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016277067 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277067 SCANS=3155 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277069 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277069 SCANS=3156 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277072 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277072 SCANS=3157 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277073 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_200.mzML:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277073 SCANS=3158 69.070839 2554.929932 71.790901 1253.560059 74.991982 1393.170044 78.901398 1455.22998 89.039253 2107.820068 89.060081 9185.650391 96.626579 1640.650024 98.984428 3814.97998 112.075233 2078.379883 116.049217 2943.110107 128.049622 2996.409912 129.45903 1620.359985 133.085983 6913.759766 134.060272 1787.959961 140.085617 1360.26001 143.060135 4507.529785 144.044464 148551.21875 146.060181 11806.0 157.651031 1554.920044 161.046585 1753.719971 162.054947 6219.810059 171.055191 8934.75 174.055099 11007.599609 174.992508 2558.040039 177.111969 1654.589966 187.050156 30868.759766 199.050201 286352.59375 217.060562 9208.719727 232.363922 1694.810059 239.150314 1972.050049 239.176224 1492.52002 240.232315 3071.620117 241.234955 14028.910156 255.112686 39218.960938 272.138947 6866.970215 298.118561 73024.773438 302.621582 1605.829956 316.128204 3735.22998 327.201813 3724.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016277075 PEPMASS=328.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_glycine_L-tryptophan (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)19-10-16(22)20-14(17(23)24)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1 INCHIAUX=NIUBWVDOFOKKNN-AWEZNQCLSA-N PUBMED=AP_200.mzML:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277075 SCANS=3159 53.36953 1077.630005 53.888222 1188.660034 57.01622 1072.98999 60.64204 1308.619995 60.750488 1543.790039 79.063454 1258.040039 89.060631 1571.589966 89.163567 1264.890015 90.366173 1240.329956 98.15818 1462.290039 112.113083 1571.880005 130.064789 1819.790039 157.076248 18505.050781 160.075912 9210.490234 185.070663 18154.339844 185.085388 1510.810059 187.087082 1860.880005 209.073715 1727.680054 209.313812 1955.619995 213.066284 4223.0 220.102402 1516.130005 222.077911 1873.560059 223.087631 2366.600098 225.102203 16822.810547 233.095718 1590.48999 236.095917 3596.889893 236.117752 1449.910034 237.102295 22518.919922 237.125031 1771.900024 239.118942 3056.679932 248.118088 31685.910156 249.101578 14975.179688 253.097046 8774.05957 254.128586 19100.390625 264.114655 2747.919922 265.121155 7327.529785 266.128723 45558.429688 281.092773 8911.469727 292.109497 2560.689941 310.11853 77097.703125 328.128723 33520.980469 328.166779 2228.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016277077 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H24N2O4/c1-4-9-16(22)21-17(13(3)5-2)18(23)20-15(19(24)25)12-14-10-7-6-8-11-14/h6-8,10-11,13,15,17H,5,12H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t13-,15-,17-/m0/s1 INCHIAUX=IQIFVCRYVYFCLV-QRTARXTBSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277077 SCANS=3160 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277079 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=KNCRWSJEUJUKEB-KGYLQXTDSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277079 SCANS=3161 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016277081 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_200.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277081 SCANS=3162 58.960831 1187.76001 63.55703 1194.630005 64.840942 1241.869995 67.15052 1065.189941 67.73745 1181.98999 68.025307 1254.189941 72.658943 1192.76001 84.96032 1507.719971 87.044487 9840.419922 90.977364 3343.169922 106.065323 1622.439941 115.039467 4207.649902 115.075821 5889.919922 118.065147 1640.030029 120.044518 11832.0 121.019341 1633.530029 121.065521 2500.169922 130.065277 25443.109375 133.050598 1705.569946 143.070389 38656.199219 144.080902 12263.700195 148.075684 53672.589844 158.048981 1255.329956 158.060104 36381.710938 162.091339 41609.25 172.075439 24229.689453 176.069946 1835.079956 190.069107 2540.899902 190.086304 50125.671875 200.07045 30705.830078 218.081192 84400.023438 234.961563 5173.439941 236.12764 1613.890015 246.112137 2138.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277083 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=RQAOFIAJZSZKTK-AAEUAGOBSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277083 SCANS=3163 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016277085 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-12(2)10-15(20-17(22)13(3)4)18(23)21-16(19(24)25)11-14-8-6-5-7-9-14/h5-9,12,15-16H,3,10-11H2,1-2,4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=KZMSWIVVIQDUEJ-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277085 SCANS=3164 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016277088 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(13(18)19)15-12(17)9(3)14-10(16)6-7-20-4/h8-9,11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=GYRKHUMCHSSAOK-QXEWZRGKSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277088 SCANS=3165 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016277090 PEPMASS=455.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-alanine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C26H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29)28-24(21(2)3)25(30)27-22(4)26(31)32/h21-22,24H,5-20H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/t22-,24-/m0/s1 INCHIAUX=SFNCGVPQWWDHEF-UPVQGACJSA-N PUBMED=AP_200.mzML:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277090 SCANS=3166 55.054878 1749.699951 67.054939 4836.879883 69.070663 14532.94043 72.081253 1804.459961 81.070663 11012.19043 83.086143 4642.069824 84.081596 2391.149902 86.09697 6335.52002 89.060211 3951.280029 90.295029 1793.050049 93.070503 2477.570068 95.085983 11708.950195 97.101334 2267.300049 100.076187 2346.120117 105.070152 2838.080078 107.085327 2897.030029 109.10157 6992.899902 109.266968 1593.23999 112.076134 32089.769531 121.101646 2527.76001 123.116966 4284.279785 129.102386 121675.953125 130.379135 1566.079956 131.590378 1629.25 133.085754 3402.600098 133.101181 2690.810059 135.116669 2880.26001 137.132568 2727.719971 144.080841 32690.710938 147.116959 3189.290039 149.132736 1960.160034 151.14798 1852.130005 161.107178 3538.860107 166.711899 1858.609985 175.14505 5618.459961 179.178299 1900.829956 194.364883 1788.949951 195.124008 2391.199951 197.128159 2199.060059 211.143829 3945.800049 225.159698 1832.810059 230.383743 2225.139893 239.175232 2819.300049 239.935425 2278.929932 240.232193 5351.890137 241.235016 7360.899902 242.239044 4704.990234 245.226776 4864.72998 253.192276 1916.219971 263.235992 4232.589844 284.176788 1953.23999 363.335083 4604.399902 365.356201 2682.139893 373.319641 3137.060059 391.331512 158439.15625 396.420685 12273.259766 455.276062 7700.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016277091 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamate_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H22N2O7/c1-7(2)6-10(14(22)23)16-13(21)9(4-5-11(18)19)15-12(20)8(3)17/h7,9-10H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=ZPTKTGBAXCFDDM-UWVGGRQHSA-M PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277091 SCANS=3167 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016277095 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277095 SCANS=3168 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277097 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277097 SCANS=3169 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277099 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277099 SCANS=3170 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277100 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_200.mzML:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277100 SCANS=3171 58.772739 2044.819946 69.070763 2515.709961 72.04512 5241.160156 74.097092 10403.429688 81.070503 2434.459961 88.112602 2777.320068 92.546867 5721.850098 100.07618 22233.189453 142.122574 5967.100098 143.737427 1974.199951 154.98349 2164.459961 156.138351 3620.129883 156.398499 2187.860107 161.53241 2406.780029 170.154266 4312.220215 193.970871 2538.800049 308.295532 3971.429932 336.325714 130288.90625 350.342438 12472.5 438.463226 3772.709961 506.44458 2691.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016277102 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277102 SCANS=3172 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277104 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277104 SCANS=3173 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016277106 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277106 SCANS=3174 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016277108 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277108 SCANS=3175 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016277110 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-leucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C18H30N2O4/c1-6-8-9-10-15(21)20-16(13(5)7-2)17(22)19-14(18(23)24)11-12(3)4/h1,12-14,16H,7-11H2,2-5H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14+,16-/m1/s1 INCHIAUX=ROAGBZXZWOMWEV-IJEWVQPXSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277110 SCANS=3176 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016277111 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277111 SCANS=3177 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277113 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277113 SCANS=3178 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016277115 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277115 SCANS=3179 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016277118 PEPMASS=396.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)25-12-7-10-19(25)21(27)24-18(22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=YVGRSIVWKQGZPE-OALUTQOASA-N PUBMED=AP_200.mzML:scan:2805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277118 SCANS=3180 53.89473 1172.98999 60.328091 1361.109985 76.229797 1525.109985 92.546661 3482.139893 109.672012 1456.349976 117.07032 5571.540039 121.056389 2514.389893 121.065048 42311.0 129.379974 1594.459961 132.080536 2867.909912 143.073074 3426.860107 144.080841 284266.4375 149.096237 2356.169922 161.1073 11241.620117 180.824921 1577.219971 187.086578 15291.049805 193.085892 28518.259766 210.112106 21597.509766 396.42041 3058.570068 END IONS BEGIN IONS TITLE=CCMSLIB00016277121 PEPMASS=418.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)25-12-7-10-19(25)21(27)24-18(22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=YVGRSIVWKQGZPE-OALUTQOASA-N PUBMED=AP_200.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277121 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277121 SCANS=3181 64.662804 1423.25 90.784622 1301.680054 194.952805 1677.839966 220.838364 1713.859985 232.093536 2916.050049 258.073883 4549.930176 267.128174 1825.030029 346.154022 2607.22998 418.173706 129658.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016277123 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_200.mzML:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277123 SCANS=3182 51.064949 1367.430054 55.055069 3087.360107 59.181641 1099.290039 59.35767 1346.089966 60.865688 1471.800049 78.563217 1283.939941 83.049843 1451.599976 91.054733 13162.400391 93.070389 31454.869141 95.049606 6059.649902 98.17263 1387.939941 100.076241 14970.75 103.054619 20653.75 104.404694 1559.839966 105.045067 2182.459961 107.928627 1426.23999 120.080887 1984.829956 121.065048 407261.40625 130.311707 1420.180054 138.091476 12926.719727 146.059799 2080.830078 149.096146 18673.779297 164.070282 22626.150391 165.054581 2483.340088 166.139862 1635.050049 182.080948 1762.439941 193.085983 55183.460938 208.060455 3163.580078 210.093262 2994.909912 210.112396 39438.289062 220.132935 36929.960938 236.091782 4877.529785 236.390121 1524.170044 248.164215 24560.210938 264.122162 12451.530273 292.154114 315310.75 296.085358 1698.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016277125 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_200.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277125 SCANS=3183 65.321129 1050.890015 70.065933 50608.710938 86.060463 1923.410034 90.05513 2488.810059 92.552811 2779.620117 98.096909 8906.700195 112.25898 1297.719971 113.07135 46013.28125 113.07917 2970.389893 114.055412 28893.070312 115.087051 2730.830078 139.050201 7638.819824 141.065887 6015.890137 141.102112 2428.639893 142.086304 137599.53125 159.076187 1422.97998 173.84964 1177.780029 184.144516 1126.699951 185.091919 7933.410156 187.107437 3568.080078 202.081299 1618.890015 213.086914 3494.01001 224.169174 1224.819946 231.097443 17556.089844 232.542282 1266.819946 248.066772 3119.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277127 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277127 SCANS=3184 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277129 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277129 SCANS=3185 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277131 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277131 SCANS=3186 56.766628 1094.939941 57.070782 2788.47998 67.055107 1520.76001 72.081833 3064.550049 80.177948 1327.170044 81.070518 1487.219971 90.977287 1945.170044 91.054771 3781.199951 93.070457 7336.27002 95.060989 6014.22998 95.085983 1693.550049 96.058144 2056.679932 96.064133 1920.439941 99.080528 2054.75 103.054619 4205.580078 105.070488 1953.359985 109.101509 2085.76001 112.08725 3127.360107 113.091087 2405.02002 119.085983 1522.030029 121.065071 98754.828125 122.068283 2453.060059 123.092163 3122.23999 124.095078 2675.820068 127.111961 2456.840088 131.085922 1980.790039 138.091492 10199.200195 145.100784 1666.550049 149.096146 6431.720215 156.830475 1630.72998 157.023514 1608.930054 167.080948 2730.189941 168.084991 2302.209961 169.104446 1741.609985 170.153488 11604.490234 184.107697 4656.879883 185.11142 3129.669922 187.180359 7599.97998 193.085907 22221.689453 210.112442 19114.580078 211.34549 1580.829956 217.159134 2138.379883 238.215988 8774.169922 255.24324 5069.839844 259.275299 1513.140015 264.19632 4841.649902 273.184448 2414.77002 292.226471 13195.929688 308.184357 9093.969727 308.250671 2231.780029 312.128906 1958.550049 312.327881 3458.320068 336.216431 84441.421875 353.139557 1976.089966 353.226624 3250.179932 353.263092 12075.769531 353.312561 4651.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016277133 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277133 SCANS=3187 51.648369 1247.839966 60.042439 1287.530029 63.541229 1341.569946 70.309303 1612.72998 71.086281 21013.460938 71.119652 1265.709961 72.77243 1553.550049 77.524918 1328.630005 80.948387 2094.75 83.896873 1327.030029 90.977074 2390.290039 91.054718 5090.080078 93.070389 11514.290039 97.16851 1502.189941 99.080887 6924.350098 103.054482 5719.509766 121.065048 185446.46875 132.955582 1595.680054 134.661163 1666.839966 138.091339 18033.119141 149.096008 8914.540039 168.836884 1482.349976 182.081482 3874.75 193.085983 40068.269531 200.072266 1609.420044 210.096878 867.929993 210.11232 48417.660156 236.164093 11199.950195 264.195526 24210.289062 280.15451 20620.179688 308.185333 206522.65625 353.227875 10373.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016277135 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277135 SCANS=3188 59.55727 1347.26001 71.086304 12838.129883 79.865189 1704.180054 80.948486 3184.340088 90.977226 5192.410156 91.054878 9779.580078 92.547447 3368.22998 93.07045 22417.550781 95.049667 4414.180176 99.080772 12854.80957 103.054642 13752.099609 104.698647 1965.170044 116.10746 3988.060059 120.08094 1741.140015 121.065041 443601.8125 138.09137 49262.75 142.122589 2335.25 144.13858 3903.929932 148.7034 1510.98999 149.096176 24119.630859 165.054901 3888.090088 181.712845 1993.160034 182.080719 10383.589844 193.085983 107348.34375 210.112381 131334.390625 221.522552 1658.680054 228.12355 1726.949951 236.164474 27203.109375 241.763199 1844.48999 264.195801 65280.769531 266.08139 5376.990234 279.534546 1618.050049 280.124695 3659.149902 280.154205 54557.339844 308.185394 482058.375 353.230896 16500.880859 374.801025 1874.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016277137 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)17-13(10(4)5)14(19)16-11(15(20)21)8-9(2)3/h9-11,13H,8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=MNXIAIANTIBMHA-AAEUAGOBSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277137 SCANS=3189 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016277139 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277139 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277139 SCANS=3190 71.626404 1464.619995 76.514526 1417.51001 81.851547 1375.209961 84.08139 2779.26001 86.096893 2660.26001 91.054779 13069.480469 92.546333 1341.280029 95.049667 4877.080078 99.044144 1807.869995 103.75132 1472.130005 113.549812 1481.349976 119.049469 31229.060547 121.065163 2750.850098 123.04425 49501.128906 129.139221 2003.72998 136.075806 163369.640625 136.29248 1584.780029 147.044113 24903.589844 151.984009 2040.209961 152.858932 1423.380005 154.032013 1775.969971 158.044937 2358.639893 164.109116 1502.390015 165.054703 132798.15625 170.902573 1504.619995 182.081223 128100.023438 198.06073 1920.219971 200.03801 2835.439941 218.027954 1495.969971 218.047928 3347.98999 238.038971 2086.689941 339.240631 3378.929932 358.650299 1792.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016277140 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277140 SCANS=3191 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277143 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277143 SCANS=3192 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277145 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_200.mzML:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277145 SCANS=3193 51.064949 1367.430054 55.055069 3087.360107 59.181641 1099.290039 59.35767 1346.089966 60.865688 1471.800049 78.563217 1283.939941 83.049843 1451.599976 91.054733 13162.400391 93.070389 31454.869141 95.049606 6059.649902 98.17263 1387.939941 100.076241 14970.75 103.054619 20653.75 104.404694 1559.839966 105.045067 2182.459961 107.928627 1426.23999 120.080887 1984.829956 121.065048 407261.40625 130.311707 1420.180054 138.091476 12926.719727 146.059799 2080.830078 149.096146 18673.779297 164.070282 22626.150391 165.054581 2483.340088 166.139862 1635.050049 182.080948 1762.439941 193.085983 55183.460938 208.060455 3163.580078 210.093262 2994.909912 210.112396 39438.289062 220.132935 36929.960938 236.091782 4877.529785 236.390121 1524.170044 248.164215 24560.210938 264.122162 12451.530273 292.154114 315310.75 296.085358 1698.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016277148 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277148 SCANS=3194 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016277150 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277150 SCANS=3195 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016277152 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277152 SCANS=3196 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016277154 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)16(21-17(22)12(2)3)18(23)20-15(19(24)25)11-14-9-7-6-8-10-14/h6-10,13,15-16H,2,5,11H2,1,3-4H3,(H,20,23)(H,21,22)(H,24,25)/t13-,15-,16-/m0/s1 INCHIAUX=DCOGLUIKCQEOLI-BPUTZDHNSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277154 SCANS=3197 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016277156 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277156 SCANS=3198 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016277158 PEPMASS=399.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H26N2O5/c1-15(25)12-20(26)23-18(13-16-8-4-2-5-9-16)21(27)24-19(22(28)29)14-17-10-6-3-7-11-17/h2-11,15,18-19,25H,12-14H2,1H3,(H,23,26)(H,24,27)(H,28,29)/t15?,18-,19-/m0/s1 INCHIAUX=LDOAIZQNMOZDKB-IROOXBOJSA-N PUBMED=AP_200.mzML:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277158 SCANS=3199 84.31675 1349.48999 93.070168 3514.189941 103.054764 3082.610107 113.573822 1528.439941 114.055473 2115.340088 120.044678 5866.370117 121.056374 3763.48999 121.065063 69971.507812 130.065018 8298.040039 140.070587 2585.98999 148.075638 15232.769531 148.86409 1613.420044 149.096024 6789.25 162.091431 12893.780273 190.086304 21609.849609 193.086212 2875.699951 234.112061 6634.0 237.740524 1621.119995 278.102173 18013.890625 278.13855 4941.029785 306.133667 25515.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016277160 PEPMASS=435.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-leucine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C23H38N4O4/c1-4-5-6-7-8-9-10-11-12-21(28)26-19(13-17(2)3)22(29)27-20(23(30)31)14-18-15-24-16-25-18/h4,15-17,19-20H,1,5-14H2,2-3H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=VVJRSDCQSNXTQR-PMACEKPBSA-N PUBMED=AP_200.mzML:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277160 SCANS=3200 53.96032 1795.579956 70.962677 1462.869995 71.086128 1399.23999 87.299423 1659.22998 95.060768 11213.330078 96.06443 2220.300049 99.591492 1518.959961 101.98307 1495.319946 111.977577 1768.48999 112.087639 10368.299805 113.091141 2425.189941 121.065536 2051.340088 135.320404 1495.329956 144.080933 6288.040039 156.067535 1584.849976 181.122131 1958.969971 289.994476 1688.339966 294.395691 1690.420044 371.187561 3324.159912 435.299225 41760.261719 435.346436 1952.569946 435.413239 22469.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016277162 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277162 SCANS=3201 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277164 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-12(9(3)4)14(19)17-13(15(20)21)10(5)7-2/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=NWRGXXZBBIHOHH-DRZSPHRISA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277164 SCANS=3202 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016277165 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_200.mzML:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277165 SCANS=3203 58.772739 2044.819946 69.070763 2515.709961 72.04512 5241.160156 74.097092 10403.429688 81.070503 2434.459961 88.112602 2777.320068 92.546867 5721.850098 100.07618 22233.189453 142.122574 5967.100098 143.737427 1974.199951 154.98349 2164.459961 156.138351 3620.129883 156.398499 2187.860107 161.53241 2406.780029 170.154266 4312.220215 193.970871 2538.800049 308.295532 3971.429932 336.325714 130288.90625 350.342438 12472.5 438.463226 3772.709961 506.44458 2691.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016277167 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277167 SCANS=3204 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016277169 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277169 SCANS=3205 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277171 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_200.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277171 SCANS=3206 71.626404 1464.619995 76.514526 1417.51001 81.851547 1375.209961 84.08139 2779.26001 86.096893 2660.26001 91.054779 13069.480469 92.546333 1341.280029 95.049667 4877.080078 99.044144 1807.869995 103.75132 1472.130005 113.549812 1481.349976 119.049469 31229.060547 121.065163 2750.850098 123.04425 49501.128906 129.139221 2003.72998 136.075806 163369.640625 136.29248 1584.780029 147.044113 24903.589844 151.984009 2040.209961 152.858932 1423.380005 154.032013 1775.969971 158.044937 2358.639893 164.109116 1502.390015 165.054703 132798.15625 170.902573 1504.619995 182.081223 128100.023438 198.06073 1920.219971 200.03801 2835.439941 218.027954 1495.969971 218.047928 3347.98999 238.038971 2086.689941 339.240631 3378.929932 358.650299 1792.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016277173 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-leucine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-4-8-17(22)20-15(12-14-9-6-5-7-10-14)18(23)21-16(19(24)25)11-13(2)3/h5-7,9-10,13,15-16H,11-12H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=NBVUCJARNNXBQJ-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277173 SCANS=3207 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277175 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277175 SCANS=3208 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277177 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_glycine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-7-8-9-12-16(21)19-14-17(22)20-13-10-11-15(20)18(23)24/h2,15H,1,3-14H2,(H,19,21)(H,23,24)/t15-/m0/s1 INCHIAUX=UHENFOBHSQBMFE-HNNXBMFYSA-N PUBMED=AP_200.mzML:scan:2841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277177 SCANS=3209 52.269642 1085.599976 52.35873 1251.469971 52.778759 1345.430054 55.915989 1174.550049 59.261021 1317.880005 65.783447 1480.420044 71.086212 2010.969971 92.06955 1452.579956 93.070282 3748.060059 99.080597 1395.699951 116.802818 1584.880005 121.065033 66759.679688 134.131943 1542.130005 138.091156 6869.669922 149.096756 2769.52002 150.795654 1575.680054 156.649811 1521.410034 193.086304 14009.740234 210.112488 18263.839844 236.164536 4328.910156 264.195496 8284.360352 267.461334 1516.560059 280.154083 7594.560059 308.185608 66181.453125 313.710693 1616.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016277179 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277179 SCANS=3210 58.960831 1187.76001 63.55703 1194.630005 64.840942 1241.869995 67.15052 1065.189941 67.73745 1181.98999 68.025307 1254.189941 72.658943 1192.76001 84.96032 1507.719971 87.044487 9840.419922 90.977364 3343.169922 106.065323 1622.439941 115.039467 4207.649902 115.075821 5889.919922 118.065147 1640.030029 120.044518 11832.0 121.019341 1633.530029 121.065521 2500.169922 130.065277 25443.109375 133.050598 1705.569946 143.070389 38656.199219 144.080902 12263.700195 148.075684 53672.589844 158.048981 1255.329956 158.060104 36381.710938 162.091339 41609.25 172.075439 24229.689453 176.069946 1835.079956 190.069107 2540.899902 190.086304 50125.671875 200.07045 30705.830078 218.081192 84400.023438 234.961563 5173.439941 236.12764 1613.890015 246.112137 2138.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277181 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277181 SCANS=3211 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277183 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-proline (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)20-15(12-14-7-4-3-5-8-14)18(23)21-10-6-9-16(21)19(24)25/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=PWFSLPPBARNPEB-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277183 SCANS=3212 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016277185 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-17(13-11-12-15-22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=LSVONOWWCLTFLV-AOIWGVFYSA-N PUBMED=AP_200.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277185 SCANS=3213 57.070629 2411.139893 59.11166 1406.160034 59.26202 1218.0 59.430382 1582.069946 63.54174 1313.930054 74.024307 2432.709961 94.754311 1603.829956 102.055138 6605.160156 113.071167 4828.560059 116.66729 1674.869995 119.085808 15384.669922 120.089088 6839.220215 127.111603 5497.529785 130.086273 7489.649902 134.990967 1679.599976 144.080566 2780.810059 155.117706 6170.910156 161.259842 1424.359985 171.388824 1628.329956 176.83493 1657.76001 184.169617 4590.120117 198.123886 48905.039062 198.141907 2724.689941 206.409912 1699.060059 244.16568 10871.30957 280.850098 1777.619995 281.2229 2839.669922 289.630005 1750.780029 290.20752 6360.189941 324.228058 32980.820312 370.27124 5762.169922 397.115845 1773.01001 416.314941 4309.080078 416.365814 5341.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277187 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277187 SCANS=3214 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016277189 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277189 SCANS=3215 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016277191 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277191 SCANS=3216 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016277192 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-2-3-11-17(22)21-12-7-10-16(21)18(23)20-15(19(24)25)13-14-8-5-4-6-9-14/h2,4-6,8-9,15-16H,1,3,7,10-13H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=UYBIDHWNNKJVAS-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277192 SCANS=3217 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277194 PEPMASS=455.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-alanine_L-valine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C26H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29)27-22(4)25(30)28-24(21(2)3)26(31)32/h21-22,24H,5-20H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)/t22-,24-/m0/s1 INCHIAUX=IFMGUZMFEDVSBE-UPVQGACJSA-N PUBMED=AP_200.mzML:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277194 SCANS=3218 55.054878 1749.699951 67.054939 4836.879883 69.070663 14532.94043 72.081253 1804.459961 81.070663 11012.19043 83.086143 4642.069824 84.081596 2391.149902 86.09697 6335.52002 89.060211 3951.280029 90.295029 1793.050049 93.070503 2477.570068 95.085983 11708.950195 97.101334 2267.300049 100.076187 2346.120117 105.070152 2838.080078 107.085327 2897.030029 109.10157 6992.899902 109.266968 1593.23999 112.076134 32089.769531 121.101646 2527.76001 123.116966 4284.279785 129.102386 121675.953125 130.379135 1566.079956 131.590378 1629.25 133.085754 3402.600098 133.101181 2690.810059 135.116669 2880.26001 137.132568 2727.719971 144.080841 32690.710938 147.116959 3189.290039 149.132736 1960.160034 151.14798 1852.130005 161.107178 3538.860107 166.711899 1858.609985 175.14505 5618.459961 179.178299 1900.829956 194.364883 1788.949951 195.124008 2391.199951 197.128159 2199.060059 211.143829 3945.800049 225.159698 1832.810059 230.383743 2225.139893 239.175232 2819.300049 239.935425 2278.929932 240.232193 5351.890137 241.235016 7360.899902 242.239044 4704.990234 245.226776 4864.72998 253.192276 1916.219971 263.235992 4232.589844 284.176788 1953.23999 363.335083 4604.399902 365.356201 2682.139893 373.319641 3137.060059 391.331512 158439.15625 396.420685 12273.259766 455.276062 7700.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016277196 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277196 SCANS=3219 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277198 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277198 SCANS=3220 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277200 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277200 SCANS=3221 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016277202 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277202 SCANS=3222 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016277204 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)17-12(9-10(2)3)14(19)16-11(4)15(20)21/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=XFYHXFHBYXFZJY-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277204 SCANS=3223 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016277206 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-phenylalanine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)21-16(19(25)20-14-18(23)24)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1 INCHIAUX=VCMDJQPNZSOWKO-INIZCTEOSA-N PUBMED=AP_200.mzML:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277206 SCANS=3224 62.798439 1438.800049 65.195091 1539.449951 67.055031 1790.48999 71.904778 1534.050049 74.390373 1509.680054 83.085838 1689.180054 83.960953 1423.180054 84.045219 1925.660034 88.112694 5100.740234 93.070396 1924.209961 100.492577 1462.069946 103.054527 1752.0 106.409592 1590.859985 112.087013 1468.199951 121.065102 73149.59375 125.620934 2146.560059 130.049927 2979.080078 130.804733 1857.0 138.091385 22593.029297 146.023422 4791.620117 155.773132 1591.819946 156.138168 5967.569824 162.054779 8975.509766 174.055069 82665.140625 184.132996 5575.350098 188.034119 4929.629883 188.070602 9230.280273 190.08609 1773.97998 199.210144 1706.869995 202.070999 6230.350098 216.065399 24294.609375 220.081055 3270.97998 234.075333 1837.089966 262.10788 4349.259766 283.277618 1819.800049 303.169678 13450.919922 304.192017 2445.550049 304.226868 40869.839844 331.201019 2095.889893 349.198547 2374.350098 349.24585 46942.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016277208 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277208 SCANS=3225 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277209 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277209 SCANS=3226 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277211 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277211 SCANS=3227 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016277213 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277213 SCANS=3228 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016277215 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277215 SCANS=3229 51.24073 1019.580017 51.704182 1144.560059 58.694229 1146.589966 82.535767 1329.180054 90.977341 9312.740234 91.579048 1090.25 99.293373 1370.130005 100.069778 2326.439941 100.076157 23272.009766 113.060043 1742.199951 120.338074 1284.949951 144.080902 3509.560059 147.520874 1481.880005 159.07692 2548.389893 160.075623 4249.02002 172.097366 1279.369995 181.372452 1196.73999 220.934631 1667.76001 243.13443 3464.360107 267.257812 1469.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016277217 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_200.mzML:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277217 SCANS=3230 58.772739 2044.819946 69.070763 2515.709961 72.04512 5241.160156 74.097092 10403.429688 81.070503 2434.459961 88.112602 2777.320068 92.546867 5721.850098 100.07618 22233.189453 142.122574 5967.100098 143.737427 1974.199951 154.98349 2164.459961 156.138351 3620.129883 156.398499 2187.860107 161.53241 2406.780029 170.154266 4312.220215 193.970871 2538.800049 308.295532 3971.429932 336.325714 130288.90625 350.342438 12472.5 438.463226 3772.709961 506.44458 2691.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016277219 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277219 SCANS=3231 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277221 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277221 SCANS=3232 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277223 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277223 SCANS=3233 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016277225 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277225 SCANS=3234 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016277226 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277226 SCANS=3235 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016277228 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277228 SCANS=3236 71.086304 34638.871094 90.490967 1825.430054 91.054764 28683.210938 93.070396 74465.882812 95.049751 14081.230469 95.78006 1556.630005 97.734253 1497.25 99.080933 31375.509766 103.047752 2704.159912 103.054611 48826.589844 105.045174 3933.419922 116.10704 8712.370117 120.056992 1825.310059 121.065033 1148842.75 138.091354 114909.617188 138.099655 2306.77002 142.122864 5940.850098 144.138504 7176.160156 149.096191 52470.351562 165.054886 9929.240234 182.081512 21106.609375 193.085922 243651.28125 210.112335 273245.59375 228.123581 4465.060059 236.140121 2654.689941 236.164246 56907.621094 264.195557 131457.1875 280.153992 103026.84375 280.184845 4206.330078 283.199097 2035.23999 308.185364 759173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016277230 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277230 SCANS=3237 56.760288 1478.459961 58.549019 1289.329956 71.086311 85907.65625 72.751083 1620.199951 91.054764 23294.759766 93.070412 54673.75 95.049606 11043.959961 99.080887 24251.900391 103.054588 33494.710938 103.061043 2765.810059 105.0448 2560.48999 105.070427 2534.439941 116.10717 5792.569824 120.081123 3031.379883 121.065018 784568.1875 125.996246 1811.839966 138.0914 74112.0625 142.122238 3694.22998 144.138367 5195.939941 149.096176 39994.730469 165.054596 4992.649902 172.901749 1778.660034 172.916443 1688.349976 182.081268 11763.519531 193.085892 171853.625 197.564911 1804.589966 198.889084 1853.380005 210.112366 212074.828125 228.122147 4080.919922 236.164291 42969.308594 264.195648 89570.523438 276.398987 1725.390015 280.154083 81918.1875 299.583801 1978.609985 308.185364 731513.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016277232 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277232 SCANS=3238 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277234 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277234 SCANS=3239 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277236 PEPMASS=435.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-histidine_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C23H38N4O4/c1-4-5-6-7-8-9-10-11-12-21(28)26-19(14-18-15-24-16-25-18)22(29)27-20(23(30)31)13-17(2)3/h4,15-17,19-20H,1,5-14H2,2-3H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=SWGIKNXOTCCKSC-PMACEKPBSA-N PUBMED=AP_200.mzML:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277236 SCANS=3240 53.96032 1795.579956 70.962677 1462.869995 71.086128 1399.23999 87.299423 1659.22998 95.060768 11213.330078 96.06443 2220.300049 99.591492 1518.959961 101.98307 1495.319946 111.977577 1768.48999 112.087639 10368.299805 113.091141 2425.189941 121.065536 2051.340088 135.320404 1495.329956 144.080933 6288.040039 156.067535 1584.849976 181.122131 1958.969971 289.994476 1688.339966 294.395691 1690.420044 371.187561 3324.159912 435.299225 41760.261719 435.346436 1952.569946 435.413239 22469.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016277238 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_200.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277238 SCANS=3241 52.7085 1268.890015 53.039509 1653.469971 56.686111 1273.540039 59.397289 1147.900024 67.055077 1779.51001 69.07058 1509.459961 73.212936 1263.5 75.74292 1433.329956 81.025177 1639.26001 89.143578 1324.949951 89.188507 1506.5 91.054802 28434.050781 92.547218 3608.280029 93.070457 63864.859375 95.049767 15840.620117 97.032753 1443.439941 103.054619 46269.898438 105.045219 3882.850098 112.076088 18136.330078 116.670723 1969.290039 121.065033 531019.125 149.096054 12062.080078 164.070648 5103.450195 193.086014 31069.089844 210.112427 5367.680176 232.133209 24211.359375 236.090759 1899.949951 260.167389 3359.560059 276.123322 7891.689941 304.154053 412670.75 END IONS BEGIN IONS TITLE=CCMSLIB00016277239 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277239 SCANS=3242 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016277241 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBENHHHUKSESFB-ZZMAAMMKSA-N PUBMED=AP_200.mzML:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277241 SCANS=3243 51.89817 1739.680054 53.284161 1881.030029 57.070621 1720.310059 78.343803 1679.540039 81.070343 5075.189941 83.019997 1774.160034 83.085999 1715.540039 87.044548 7306.649902 89.060318 155590.734375 89.406036 1885.76001 90.063568 27375.140625 95.085953 5831.990234 103.039383 16508.240234 107.070618 10968.740234 117.070099 8357.400391 118.064873 2472.939941 130.065155 6108.200195 130.086441 6996.370117 132.081024 4834.029785 133.085983 156009.84375 134.089218 40586.160156 135.115875 2202.72998 143.073288 8223.929688 144.080795 897530.4375 145.084213 4058.189941 155.060394 2234.939941 156.080185 3209.600098 159.091858 3938.47998 161.107269 107490.257812 172.074585 2618.439941 177.111984 48166.878906 178.115417 14550.769531 192.208969 2248.909912 195.122849 3735.209961 221.138397 5082.399902 239.148926 7206.450195 240.151154 4122.830078 242.050537 2277.389893 244.791199 2109.090088 256.102692 2947.209961 282.27829 2924.050049 283.175568 6562.180176 284.177216 5152.109863 327.200531 38951.960938 328.204559 37796.871094 341.220001 2578.169922 367.37674 3953.679932 373.745728 2441.26001 406.310394 10342.019531 408.326233 26523.080078 423.337006 38793.71875 425.352295 117687.148438 527.497314 10260.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016277243 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277243 SCANS=3244 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016277246 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277246 SCANS=3245 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016277248 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277248 SCANS=3246 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016277249 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=VUYWGCKJUNIHEM-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277249 SCANS=3247 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016277251 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(15-11(16)5-6-20-4)12(17)14-9(3)13(18)19/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=ZYDANUUPVLIHDL-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277251 SCANS=3248 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016277253 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_glycine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-7-8-9-12-16(21)20-13-10-11-15(20)18(24)19-14-17(22)23/h2,15H,1,3-14H2,(H,19,24)(H,22,23)/t15-/m0/s1 INCHIAUX=PVKJQOSOXJIJSS-HNNXBMFYSA-N PUBMED=AP_200.mzML:scan:2841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277253 SCANS=3249 52.269642 1085.599976 52.35873 1251.469971 52.778759 1345.430054 55.915989 1174.550049 59.261021 1317.880005 65.783447 1480.420044 71.086212 2010.969971 92.06955 1452.579956 93.070282 3748.060059 99.080597 1395.699951 116.802818 1584.880005 121.065033 66759.679688 134.131943 1542.130005 138.091156 6869.669922 149.096756 2769.52002 150.795654 1575.680054 156.649811 1521.410034 193.086304 14009.740234 210.112488 18263.839844 236.164536 4328.910156 264.195496 8284.360352 267.461334 1516.560059 280.154083 7594.560059 308.185608 66181.453125 313.710693 1616.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016277254 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-valine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)17(22)20-15(11-14-9-7-6-8-10-14)18(23)21-16(12(2)3)19(24)25/h5-10,12,15-16H,11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/b13-5+/t15-,16-/m0/s1 INCHIAUX=OWTXRQMZUISBJY-RIKNHUIHSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277254 SCANS=3250 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016277255 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277255 SCANS=3251 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016277257 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277257 SCANS=3252 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016277259 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-proline (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-3-13(2)17(22)20-15(12-14-8-5-4-6-9-14)18(23)21-11-7-10-16(21)19(24)25/h3-6,8-9,15-16H,7,10-12H2,1-2H3,(H,20,22)(H,24,25)/b13-3+/t15-,16-/m0/s1 INCHIAUX=UVNASAQMLHQUSF-MQQFGPELSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277259 SCANS=3253 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277262 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277262 SCANS=3254 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016277265 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277265 SCANS=3255 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016277267 PEPMASS=455.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-valine_L-valine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C26H50N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(29)27-23(20(2)3)25(30)28-24(21(4)5)26(31)32/h20-21,23-24H,6-19H2,1-5H3,(H,27,29)(H,28,30)(H,31,32)/t23-,24-/m0/s1 INCHIAUX=YRWQJYYHFMKMMB-ZEQRLZLVSA-N PUBMED=AP_200.mzML:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277267 SCANS=3256 55.054878 1749.699951 67.054939 4836.879883 69.070663 14532.94043 72.081253 1804.459961 81.070663 11012.19043 83.086143 4642.069824 84.081596 2391.149902 86.09697 6335.52002 89.060211 3951.280029 90.295029 1793.050049 93.070503 2477.570068 95.085983 11708.950195 97.101334 2267.300049 100.076187 2346.120117 105.070152 2838.080078 107.085327 2897.030029 109.10157 6992.899902 109.266968 1593.23999 112.076134 32089.769531 121.101646 2527.76001 123.116966 4284.279785 129.102386 121675.953125 130.379135 1566.079956 131.590378 1629.25 133.085754 3402.600098 133.101181 2690.810059 135.116669 2880.26001 137.132568 2727.719971 144.080841 32690.710938 147.116959 3189.290039 149.132736 1960.160034 151.14798 1852.130005 161.107178 3538.860107 166.711899 1858.609985 175.14505 5618.459961 179.178299 1900.829956 194.364883 1788.949951 195.124008 2391.199951 197.128159 2199.060059 211.143829 3945.800049 225.159698 1832.810059 230.383743 2225.139893 239.175232 2819.300049 239.935425 2278.929932 240.232193 5351.890137 241.235016 7360.899902 242.239044 4704.990234 245.226776 4864.72998 253.192276 1916.219971 263.235992 4232.589844 284.176788 1953.23999 363.335083 4604.399902 365.356201 2682.139893 373.319641 3137.060059 391.331512 158439.15625 396.420685 12273.259766 455.276062 7700.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016277270 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277270 SCANS=3257 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016277272 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277272 SCANS=3258 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016277274 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277274 SCANS=3259 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016277276 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277276 SCANS=3260 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016277278 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277278 SCANS=3261 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016277280 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-17(21(28)29)13-11-12-15-22/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=CLPWTEAZYQMYJF-AOIWGVFYSA-N PUBMED=AP_200.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277280 SCANS=3262 57.070629 2411.139893 59.11166 1406.160034 59.26202 1218.0 59.430382 1582.069946 63.54174 1313.930054 74.024307 2432.709961 94.754311 1603.829956 102.055138 6605.160156 113.071167 4828.560059 116.66729 1674.869995 119.085808 15384.669922 120.089088 6839.220215 127.111603 5497.529785 130.086273 7489.649902 134.990967 1679.599976 144.080566 2780.810059 155.117706 6170.910156 161.259842 1424.359985 171.388824 1628.329956 176.83493 1657.76001 184.169617 4590.120117 198.123886 48905.039062 198.141907 2724.689941 206.409912 1699.060059 244.16568 10871.30957 280.850098 1777.619995 281.2229 2839.669922 289.630005 1750.780029 290.20752 6360.189941 324.228058 32980.820312 370.27124 5762.169922 397.115845 1773.01001 416.314941 4309.080078 416.365814 5341.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277282 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_200.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277282 SCANS=3263 53.03952 29427.660156 63.936569 9481.160156 77.039093 56090.25 84.814613 9497.129883 91.054802 524231.25 93.070457 1238559.0 95.049637 191705.25 103.05468 721145.1875 105.045189 41852.269531 105.070503 33274.238281 107.049919 31155.490234 118.065353 29425.259766 119.049263 80811.273438 120.057037 13998.179688 121.065063 17377924.0 135.043777 69796.523438 136.076447 16682.740234 146.060074 320676.375 147.04451 74070.03125 147.080139 19431.150391 149.09613 915578.4375 163.06279 27398.740234 164.070541 7197000.5 165.054626 369014.34375 174.06665 11518.740234 174.090683 26881.0 192.101807 605972.6875 193.085953 1970850.0 201.958481 10391.910156 208.060425 1163066.5 226.071121 60514.96875 236.091644 11418059.0 238.143692 24696.490234 254.102158 48820.808594 282.133453 254336.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016277283 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_200.mzML:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277283 SCANS=3264 69.070839 2554.929932 71.790901 1253.560059 74.991982 1393.170044 78.901398 1455.22998 89.039253 2107.820068 89.060081 9185.650391 96.626579 1640.650024 98.984428 3814.97998 112.075233 2078.379883 116.049217 2943.110107 128.049622 2996.409912 129.45903 1620.359985 133.085983 6913.759766 134.060272 1787.959961 140.085617 1360.26001 143.060135 4507.529785 144.044464 148551.21875 146.060181 11806.0 157.651031 1554.920044 161.046585 1753.719971 162.054947 6219.810059 171.055191 8934.75 174.055099 11007.599609 174.992508 2558.040039 177.111969 1654.589966 187.050156 30868.759766 199.050201 286352.59375 217.060562 9208.719727 232.363922 1694.810059 239.150314 1972.050049 239.176224 1492.52002 240.232315 3071.620117 241.234955 14028.910156 255.112686 39218.960938 272.138947 6866.970215 298.118561 73024.773438 302.621582 1605.829956 316.128204 3735.22998 327.201813 3724.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016277286 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)20-14-18(23)21-16(19(24)25)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=WFADRWVXQWSRHO-INIZCTEOSA-N PUBMED=AP_200.mzML:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277286 SCANS=3265 62.798439 1438.800049 65.195091 1539.449951 67.055031 1790.48999 71.904778 1534.050049 74.390373 1509.680054 83.085838 1689.180054 83.960953 1423.180054 84.045219 1925.660034 88.112694 5100.740234 93.070396 1924.209961 100.492577 1462.069946 103.054527 1752.0 106.409592 1590.859985 112.087013 1468.199951 121.065102 73149.59375 125.620934 2146.560059 130.049927 2979.080078 130.804733 1857.0 138.091385 22593.029297 146.023422 4791.620117 155.773132 1591.819946 156.138168 5967.569824 162.054779 8975.509766 174.055069 82665.140625 184.132996 5575.350098 188.034119 4929.629883 188.070602 9230.280273 190.08609 1773.97998 199.210144 1706.869995 202.070999 6230.350098 216.065399 24294.609375 220.081055 3270.97998 234.075333 1837.089966 262.10788 4349.259766 283.277618 1819.800049 303.169678 13450.919922 304.192017 2445.550049 304.226868 40869.839844 331.201019 2095.889893 349.198547 2374.350098 349.24585 46942.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016277289 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277289 SCANS=3266 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016277291 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamate_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H22N2O7/c1-7(2)6-10(14(22)23)15-11(18)5-4-9(13(20)21)16-12(19)8(3)17/h7,9-10H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=JQHJDIAAVRYFLF-UWVGGRQHSA-M PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277291 SCANS=3267 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016277294 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277294 SCANS=3268 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016277296 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277296 SCANS=3269 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016277298 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,19)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=RUELIHTUNQLDPG-OBGXAZDVSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277298 SCANS=3270 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016277300 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_200.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277300 SCANS=3271 52.7085 1268.890015 53.039509 1653.469971 56.686111 1273.540039 59.397289 1147.900024 67.055077 1779.51001 69.07058 1509.459961 73.212936 1263.5 75.74292 1433.329956 81.025177 1639.26001 89.143578 1324.949951 89.188507 1506.5 91.054802 28434.050781 92.547218 3608.280029 93.070457 63864.859375 95.049767 15840.620117 97.032753 1443.439941 103.054619 46269.898438 105.045219 3882.850098 112.076088 18136.330078 116.670723 1969.290039 121.065033 531019.125 149.096054 12062.080078 164.070648 5103.450195 193.086014 31069.089844 210.112427 5367.680176 232.133209 24211.359375 236.090759 1899.949951 260.167389 3359.560059 276.123322 7891.689941 304.154053 412670.75 END IONS BEGIN IONS TITLE=CCMSLIB00016277303 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)21-10-6-9-16(21)18(23)20-15(19(24)25)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=VUGKJOFIKFBRKZ-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277303 SCANS=3272 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016277305 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277305 SCANS=3273 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277307 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277307 SCANS=3274 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277309 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277309 SCANS=3275 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277311 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277311 SCANS=3276 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277313 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277313 SCANS=3277 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016277315 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277315 SCANS=3278 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016277317 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277317 SCANS=3279 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277319 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277319 SCANS=3280 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277321 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277321 SCANS=3281 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016277324 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277324 SCANS=3282 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277325 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-leucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C18H30N2O4/c1-6-7-8-9-16(21)19-14(10-12(2)3)17(22)20-15(18(23)24)11-13(4)5/h1,12-15H,7-11H2,2-5H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=ZNCPOBSZXSEVHP-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277325 SCANS=3283 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016277327 PEPMASS=328.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tryptophan_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)20-14(17(24)19-10-16(22)23)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1 INCHIAUX=OCGMFNCAVUGKLQ-AWEZNQCLSA-N PUBMED=AP_200.mzML:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277327 SCANS=3284 53.36953 1077.630005 53.888222 1188.660034 57.01622 1072.98999 60.64204 1308.619995 60.750488 1543.790039 79.063454 1258.040039 89.060631 1571.589966 89.163567 1264.890015 90.366173 1240.329956 98.15818 1462.290039 112.113083 1571.880005 130.064789 1819.790039 157.076248 18505.050781 160.075912 9210.490234 185.070663 18154.339844 185.085388 1510.810059 187.087082 1860.880005 209.073715 1727.680054 209.313812 1955.619995 213.066284 4223.0 220.102402 1516.130005 222.077911 1873.560059 223.087631 2366.600098 225.102203 16822.810547 233.095718 1590.48999 236.095917 3596.889893 236.117752 1449.910034 237.102295 22518.919922 237.125031 1771.900024 239.118942 3056.679932 248.118088 31685.910156 249.101578 14975.179688 253.097046 8774.05957 254.128586 19100.390625 264.114655 2747.919922 265.121155 7327.529785 266.128723 45558.429688 281.092773 8911.469727 292.109497 2560.689941 310.11853 77097.703125 328.128723 33520.980469 328.166779 2228.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016277329 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277329 SCANS=3285 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277330 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277330 SCANS=3286 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277333 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277333 SCANS=3287 51.633629 1229.329956 55.054951 1196.920044 58.065899 4288.109863 60.082569 1253.069946 66.427963 1349.180054 68.050323 1947.430054 70.065941 56477.339844 72.081589 13076.700195 74.024361 16935.800781 79.58474 1571.150024 82.411217 1378.900024 84.081444 25514.730469 88.039963 7855.149902 93.809029 1384.040039 98.060493 3211.23999 98.090851 3180.360107 98.096909 39217.328125 98.103363 2057.840088 100.112587 4459.5 102.055397 75202.617188 110.09684 17434.060547 114.055267 18420.230469 116.070923 87570.757812 127.086609 2683.050049 127.122993 2244.01001 130.08638 77614.53125 141.102249 5131.589844 142.086349 239614.46875 144.101959 130210.101562 153.102631 13410.879883 156.102112 2669.560059 158.118469 2067.01001 159.112885 2671.25 161.128937 7529.810059 187.144135 336993.03125 188.10733 3135.409912 197.072571 1895.969971 199.108047 1543.780029 199.14418 41720.46875 210.123932 4411.47998 213.123138 4873.569824 213.160324 8508.009766 225.102417 6124.319824 226.773621 1582.579956 242.128983 5711.950195 245.562012 1630.930054 256.166168 20150.369141 259.160339 5043.52002 268.10788 7950.25 273.014221 1529.430054 285.132172 2244.23999 302.207214 197256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016277336 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamate_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C14H22N2O7/c1-4-7(2)11(14(22)23)16-13(21)9(5-6-10(18)19)15-12(20)8(3)17/h7,9,11H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t7-,9-,11-/m0/s1 INCHIAUX=DUKJINLPOBTEDT-ARENWVFISA-M PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277336 SCANS=3288 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016277338 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277338 SCANS=3289 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016277340 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=HAJPXGRMBKMAOZ-ABRBJEARSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277340 SCANS=3290 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016277342 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277342 SCANS=3291 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016277344 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277344 SCANS=3292 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016277346 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277346 SCANS=3293 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016277348 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-proline (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-2-3-11-17(22)20-15(13-14-8-5-4-6-9-14)18(23)21-12-7-10-16(21)19(24)25/h2,4-6,8-9,15-16H,1,3,7,10-13H2,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=BLJZDYFYWQSLBY-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277348 SCANS=3294 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277350 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277350 SCANS=3295 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277353 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)16-11(8-9(2)3)14(19)17-13(10(4)5)15(20)21/h9-11,13H,8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=SBBZBRWEJKMVIX-AAEUAGOBSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277353 SCANS=3296 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016277355 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)16-11(4)14(19)17-12(15(20)21)9-10(2)3/h1,10-12H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=RYHFYDKXPVWJNR-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277355 SCANS=3297 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016277357 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277357 SCANS=3298 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277359 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-valine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-4-5-11-16(22)20-15(12-14-9-7-6-8-10-14)18(23)21-17(13(2)3)19(24)25/h4,6-10,13,15,17H,1,5,11-12H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=YCFNXAYQIYCHTP-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277359 SCANS=3299 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016277362 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277362 SCANS=3300 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016277364 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277364 SCANS=3301 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016277366 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277366 SCANS=3302 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016277368 PEPMASS=435.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-isoleucine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H38N4O4/c1-4-6-7-8-9-10-11-12-13-20(28)27-21(17(3)5-2)22(29)26-19(23(30)31)14-18-15-24-16-25-18/h4,15-17,19,21H,1,5-14H2,2-3H3,(H,24,25)(H,26,29)(H,27,28)(H,30,31)/t17-,19-,21-/m0/s1 INCHIAUX=GXNPNBNMLUDBMF-CUWPLCDZSA-N PUBMED=AP_200.mzML:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277368 SCANS=3303 53.96032 1795.579956 70.962677 1462.869995 71.086128 1399.23999 87.299423 1659.22998 95.060768 11213.330078 96.06443 2220.300049 99.591492 1518.959961 101.98307 1495.319946 111.977577 1768.48999 112.087639 10368.299805 113.091141 2425.189941 121.065536 2051.340088 135.320404 1495.329956 144.080933 6288.040039 156.067535 1584.849976 181.122131 1958.969971 289.994476 1688.339966 294.395691 1690.420044 371.187561 3324.159912 435.299225 41760.261719 435.346436 1952.569946 435.413239 22469.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016277370 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamate_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC[C@H](NC(=O)C(C)=O)C(=O)[O-])C(=O)O INCHI=InChI=1S/C14H22N2O7/c1-4-7(2)11(14(22)23)16-10(18)6-5-9(13(20)21)15-12(19)8(3)17/h7,9,11H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,11-/m0/s1 INCHIAUX=RKOIZTPHPZXUFP-ARENWVFISA-M PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277370 SCANS=3304 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016277372 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_200.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277372 SCANS=3305 58.960831 1187.76001 63.55703 1194.630005 64.840942 1241.869995 67.15052 1065.189941 67.73745 1181.98999 68.025307 1254.189941 72.658943 1192.76001 84.96032 1507.719971 87.044487 9840.419922 90.977364 3343.169922 106.065323 1622.439941 115.039467 4207.649902 115.075821 5889.919922 118.065147 1640.030029 120.044518 11832.0 121.019341 1633.530029 121.065521 2500.169922 130.065277 25443.109375 133.050598 1705.569946 143.070389 38656.199219 144.080902 12263.700195 148.075684 53672.589844 158.048981 1255.329956 158.060104 36381.710938 162.091339 41609.25 172.075439 24229.689453 176.069946 1835.079956 190.069107 2540.899902 190.086304 50125.671875 200.07045 30705.830078 218.081192 84400.023438 234.961563 5173.439941 236.12764 1613.890015 246.112137 2138.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277375 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_200.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277375 SCANS=3306 71.086304 34638.871094 90.490967 1825.430054 91.054764 28683.210938 93.070396 74465.882812 95.049751 14081.230469 95.78006 1556.630005 97.734253 1497.25 99.080933 31375.509766 103.047752 2704.159912 103.054611 48826.589844 105.045174 3933.419922 116.10704 8712.370117 120.056992 1825.310059 121.065033 1148842.75 138.091354 114909.617188 138.099655 2306.77002 142.122864 5940.850098 144.138504 7176.160156 149.096191 52470.351562 165.054886 9929.240234 182.081512 21106.609375 193.085922 243651.28125 210.112335 273245.59375 228.123581 4465.060059 236.140121 2654.689941 236.164246 56907.621094 264.195557 131457.1875 280.153992 103026.84375 280.184845 4206.330078 283.199097 2035.23999 308.185364 759173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016277377 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_200.mzML:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277377 SCANS=3307 56.760288 1478.459961 58.549019 1289.329956 71.086311 85907.65625 72.751083 1620.199951 91.054764 23294.759766 93.070412 54673.75 95.049606 11043.959961 99.080887 24251.900391 103.054588 33494.710938 103.061043 2765.810059 105.0448 2560.48999 105.070427 2534.439941 116.10717 5792.569824 120.081123 3031.379883 121.065018 784568.1875 125.996246 1811.839966 138.0914 74112.0625 142.122238 3694.22998 144.138367 5195.939941 149.096176 39994.730469 165.054596 4992.649902 172.901749 1778.660034 172.916443 1688.349976 182.081268 11763.519531 193.085892 171853.625 197.564911 1804.589966 198.889084 1853.380005 210.112366 212074.828125 228.122147 4080.919922 236.164291 42969.308594 264.195648 89570.523438 276.398987 1725.390015 280.154083 81918.1875 299.583801 1978.609985 308.185364 731513.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016277379 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277379 SCANS=3308 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016277381 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277381 SCANS=3309 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016277383 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_200.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277383 SCANS=3310 70.102333 1366.540039 71.445473 1326.579956 77.039413 2250.780029 78.013931 1408.119995 78.026367 1363.180054 83.057823 1330.699951 84.08149 9033.889648 85.0765 1908.339966 91.05484 62214.96875 91.060631 3093.219971 95.049751 24993.699219 95.060333 4294.149902 103.054733 3812.679932 104.456192 1555.900024 107.049797 4518.370117 109.0653 3779.830078 112.11235 1853.619995 113.091042 1574.76001 116.96698 8023.049805 118.065369 2942.899902 119.049431 137532.5 120.05706 1519.939941 121.065086 5644.439941 123.044273 189388.5625 124.973022 1778.920044 136.07576 580710.75 137.059677 3591.300049 139.982254 3317.280029 141.997772 5202.660156 144.065704 8169.830078 147.044083 85962.5625 153.998047 3109.409912 155.9767 1629.839966 165.054672 448686.40625 172.008316 136993.59375 173.987503 3136.310059 181.99292 2267.469971 182.081223 335907.59375 186.023987 2421.600098 186.995361 3675.909912 199.004669 1723.060059 200.003265 133722.40625 213.97551 1645.01001 223.018799 2057.080078 227.050507 3274.800049 237.12352 29620.109375 255.045166 6076.129883 255.131775 9038.700195 255.254578 3544.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016277385 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277385 SCANS=3311 71.086304 34638.871094 90.490967 1825.430054 91.054764 28683.210938 93.070396 74465.882812 95.049751 14081.230469 95.78006 1556.630005 97.734253 1497.25 99.080933 31375.509766 103.047752 2704.159912 103.054611 48826.589844 105.045174 3933.419922 116.10704 8712.370117 120.056992 1825.310059 121.065033 1148842.75 138.091354 114909.617188 138.099655 2306.77002 142.122864 5940.850098 144.138504 7176.160156 149.096191 52470.351562 165.054886 9929.240234 182.081512 21106.609375 193.085922 243651.28125 210.112335 273245.59375 228.123581 4465.060059 236.140121 2654.689941 236.164246 56907.621094 264.195557 131457.1875 280.153992 103026.84375 280.184845 4206.330078 283.199097 2035.23999 308.185364 759173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016277387 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277387 SCANS=3312 56.760288 1478.459961 58.549019 1289.329956 71.086311 85907.65625 72.751083 1620.199951 91.054764 23294.759766 93.070412 54673.75 95.049606 11043.959961 99.080887 24251.900391 103.054588 33494.710938 103.061043 2765.810059 105.0448 2560.48999 105.070427 2534.439941 116.10717 5792.569824 120.081123 3031.379883 121.065018 784568.1875 125.996246 1811.839966 138.0914 74112.0625 142.122238 3694.22998 144.138367 5195.939941 149.096176 39994.730469 165.054596 4992.649902 172.901749 1778.660034 172.916443 1688.349976 182.081268 11763.519531 193.085892 171853.625 197.564911 1804.589966 198.889084 1853.380005 210.112366 212074.828125 228.122147 4080.919922 236.164291 42969.308594 264.195648 89570.523438 276.398987 1725.390015 280.154083 81918.1875 299.583801 1978.609985 308.185364 731513.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016277389 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-leucine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-12(2)10-16(19(24)25)21-18(23)15(20-17(22)13(3)4)11-14-8-6-5-7-9-14/h5-9,12,15-16H,3,10-11H2,1-2,4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FOCGVHARHNCDBP-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277389 SCANS=3313 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016277391 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-2-3-11-17(22)21-12-7-10-16(21)18(23)20-15(19(24)25)13-14-8-5-4-6-9-14/h3-6,8-9,11,15-16H,2,7,10,12-13H2,1H3,(H,20,23)(H,24,25)/b11-3+/t15-,16-/m0/s1 INCHIAUX=VRWVXSGZDHHTMC-QBZZVYAZSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277391 SCANS=3314 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277394 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-4-5-11-16(22)21-17(13(2)3)18(23)20-15(19(24)25)12-14-9-7-6-8-10-14/h4,6-10,13,15,17H,1,5,11-12H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=ZNPQVABXCGDOIL-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277394 SCANS=3315 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016277396 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_200.mzML:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277396 SCANS=3316 58.772739 2044.819946 69.070763 2515.709961 72.04512 5241.160156 74.097092 10403.429688 81.070503 2434.459961 88.112602 2777.320068 92.546867 5721.850098 100.07618 22233.189453 142.122574 5967.100098 143.737427 1974.199951 154.98349 2164.459961 156.138351 3620.129883 156.398499 2187.860107 161.53241 2406.780029 170.154266 4312.220215 193.970871 2538.800049 308.295532 3971.429932 336.325714 130288.90625 350.342438 12472.5 438.463226 3772.709961 506.44458 2691.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016277398 PEPMASS=399.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H26N2O5/c1-29-13-12-20(25)23-18(14-16-8-4-2-5-9-16)21(26)24-19(22(27)28)15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m0/s1 INCHIAUX=LOQGFBDPRQJOCL-OALUTQOASA-N PUBMED=AP_200.mzML:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277398 SCANS=3317 84.31675 1349.48999 93.070168 3514.189941 103.054764 3082.610107 113.573822 1528.439941 114.055473 2115.340088 120.044678 5866.370117 121.056374 3763.48999 121.065063 69971.507812 130.065018 8298.040039 140.070587 2585.98999 148.075638 15232.769531 148.86409 1613.420044 149.096024 6789.25 162.091431 12893.780273 190.086304 21609.849609 193.086212 2875.699951 234.112061 6634.0 237.740524 1621.119995 278.102173 18013.890625 278.13855 4941.029785 306.133667 25515.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016277400 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277400 SCANS=3318 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277402 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277402 SCANS=3319 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277404 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277404 SCANS=3320 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277406 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)28-21-18-19-23(28)25(30)27-22(2)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,30)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=QYHMVZIKFZIXLR-NXDWNWMYSA-N PUBMED=AP_200.mzML:scan:3184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277406 SCANS=3321 53.40591 1698.459961 57.07069 1645.140015 62.191639 1710.459961 81.070183 2688.379883 85.101448 3029.179932 91.054718 2860.030029 93.070671 8068.959961 95.049309 2665.780029 95.085999 3016.76001 101.741257 1636.640015 103.054672 5380.399902 105.791687 1725.719971 109.37532 1614.880005 121.065033 148524.890625 123.117577 1836.530029 138.091431 14247.25 139.036591 1881.930054 149.096268 7267.450195 193.086105 30356.570312 210.112228 34342.238281 232.58934 1768.189941 283.262482 6866.169922 284.266479 20142.080078 288.973053 1828.780029 300.837524 1848.560059 362.305145 3783.23999 390.335327 15353.69043 406.294647 15497.94043 410.43512 3365.830078 434.326263 167182.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016277408 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277408 SCANS=3322 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277410 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277410 SCANS=3323 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016277411 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277411 SCANS=3324 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277414 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277414 SCANS=3325 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277423 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277423 SCANS=3326 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277425 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277425 SCANS=3327 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016277427 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277427 SCANS=3328 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016277428 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277428 SCANS=3329 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277430 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_200.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277430 SCANS=3330 71.086304 34638.871094 90.490967 1825.430054 91.054764 28683.210938 93.070396 74465.882812 95.049751 14081.230469 95.78006 1556.630005 97.734253 1497.25 99.080933 31375.509766 103.047752 2704.159912 103.054611 48826.589844 105.045174 3933.419922 116.10704 8712.370117 120.056992 1825.310059 121.065033 1148842.75 138.091354 114909.617188 138.099655 2306.77002 142.122864 5940.850098 144.138504 7176.160156 149.096191 52470.351562 165.054886 9929.240234 182.081512 21106.609375 193.085922 243651.28125 210.112335 273245.59375 228.123581 4465.060059 236.140121 2654.689941 236.164246 56907.621094 264.195557 131457.1875 280.153992 103026.84375 280.184845 4206.330078 283.199097 2035.23999 308.185364 759173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016277432 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_200.mzML:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277432 SCANS=3331 56.760288 1478.459961 58.549019 1289.329956 71.086311 85907.65625 72.751083 1620.199951 91.054764 23294.759766 93.070412 54673.75 95.049606 11043.959961 99.080887 24251.900391 103.054588 33494.710938 103.061043 2765.810059 105.0448 2560.48999 105.070427 2534.439941 116.10717 5792.569824 120.081123 3031.379883 121.065018 784568.1875 125.996246 1811.839966 138.0914 74112.0625 142.122238 3694.22998 144.138367 5195.939941 149.096176 39994.730469 165.054596 4992.649902 172.901749 1778.660034 172.916443 1688.349976 182.081268 11763.519531 193.085892 171853.625 197.564911 1804.589966 198.889084 1853.380005 210.112366 212074.828125 228.122147 4080.919922 236.164291 42969.308594 264.195648 89570.523438 276.398987 1725.390015 280.154083 81918.1875 299.583801 1978.609985 308.185364 731513.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016277435 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277435 SCANS=3332 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016277437 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277437 SCANS=3333 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277440 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-4-8-17(22)20-15(11-13(2)3)18(23)21-16(19(24)25)12-14-9-6-5-7-10-14/h5-7,9-10,13,15-16H,11-12H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=GHYIIUAMDDDGKF-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277440 SCANS=3334 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277442 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277442 SCANS=3335 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277444 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-glutamate (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H22N2O7/c1-4-7(2)11(16-12(20)8(3)17)13(21)15-9(14(22)23)5-6-10(18)19/h7,9,11H,4-6H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t7-,9-,11-/m0/s1 INCHIAUX=XDFNLQQXJKTGSQ-ARENWVFISA-L PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277444 SCANS=3336 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016277446 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277446 SCANS=3337 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016277447 PEPMASS=396.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tryptophan_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)24-18(21(27)25-12-7-10-19(25)22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,26)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=BQBHZOIDHWPYNO-OALUTQOASA-N PUBMED=AP_200.mzML:scan:2805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277447 SCANS=3338 53.89473 1172.98999 60.328091 1361.109985 76.229797 1525.109985 92.546661 3482.139893 109.672012 1456.349976 117.07032 5571.540039 121.056389 2514.389893 121.065048 42311.0 129.379974 1594.459961 132.080536 2867.909912 143.073074 3426.860107 144.080841 284266.4375 149.096237 2356.169922 161.1073 11241.620117 180.824921 1577.219971 187.086578 15291.049805 193.085892 28518.259766 210.112106 21597.509766 396.42041 3058.570068 END IONS BEGIN IONS TITLE=CCMSLIB00016277449 PEPMASS=418.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tryptophan_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)24-18(21(27)25-12-7-10-19(25)22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,26)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=BQBHZOIDHWPYNO-OALUTQOASA-N PUBMED=AP_200.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277449 SCANS=3339 64.662804 1423.25 90.784622 1301.680054 194.952805 1677.839966 220.838364 1713.859985 232.093536 2916.050049 258.073883 4549.930176 267.128174 1825.030029 346.154022 2607.22998 418.173706 129658.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016277451 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(15-11(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=GFMDONDCJDOUJO-AGROOBSYSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277451 SCANS=3340 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016277453 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277453 SCANS=3341 58.960831 1187.76001 63.55703 1194.630005 64.840942 1241.869995 67.15052 1065.189941 67.73745 1181.98999 68.025307 1254.189941 72.658943 1192.76001 84.96032 1507.719971 87.044487 9840.419922 90.977364 3343.169922 106.065323 1622.439941 115.039467 4207.649902 115.075821 5889.919922 118.065147 1640.030029 120.044518 11832.0 121.019341 1633.530029 121.065521 2500.169922 130.065277 25443.109375 133.050598 1705.569946 143.070389 38656.199219 144.080902 12263.700195 148.075684 53672.589844 158.048981 1255.329956 158.060104 36381.710938 162.091339 41609.25 172.075439 24229.689453 176.069946 1835.079956 190.069107 2540.899902 190.086304 50125.671875 200.07045 30705.830078 218.081192 84400.023438 234.961563 5173.439941 236.12764 1613.890015 246.112137 2138.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016277455 PEPMASS=418.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tryptophan_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C24H23N3O4/c1-2-8-22(28)26-20(14-17-15-25-19-12-7-6-11-18(17)19)23(29)27-21(24(30)31)13-16-9-4-3-5-10-16/h3-7,9-12,15,20-21,25H,13-14H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=NETGTOHHJYMRQM-SFTDATJTSA-N PUBMED=AP_200.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277455 SCANS=3342 64.662804 1423.25 90.784622 1301.680054 194.952805 1677.839966 220.838364 1713.859985 232.093536 2916.050049 258.073883 4549.930176 267.128174 1825.030029 346.154022 2607.22998 418.173706 129658.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016277457 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_200.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277457 SCANS=3343 53.03952 29427.660156 63.936569 9481.160156 77.039093 56090.25 84.814613 9497.129883 91.054802 524231.25 93.070457 1238559.0 95.049637 191705.25 103.05468 721145.1875 105.045189 41852.269531 105.070503 33274.238281 107.049919 31155.490234 118.065353 29425.259766 119.049263 80811.273438 120.057037 13998.179688 121.065063 17377924.0 135.043777 69796.523438 136.076447 16682.740234 146.060074 320676.375 147.04451 74070.03125 147.080139 19431.150391 149.09613 915578.4375 163.06279 27398.740234 164.070541 7197000.5 165.054626 369014.34375 174.06665 11518.740234 174.090683 26881.0 192.101807 605972.6875 193.085953 1970850.0 201.958481 10391.910156 208.060425 1163066.5 226.071121 60514.96875 236.091644 11418059.0 238.143692 24696.490234 254.102158 48820.808594 282.133453 254336.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016277459 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277459 SCANS=3344 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016277460 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277460 SCANS=3345 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016277462 PEPMASS=328.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-glutamine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H21N3O6/c1-2-3-4-5-12(20)16-10(8-18)13(21)17-9(14(22)23)6-7-11(15)19/h1,9-10,18H,3-8H2,(H2,15,19)(H,16,20)(H,17,21)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=RZYAKFLDYRQIOR-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277462 SCANS=3346 50.755901 1378.400024 52.607239 1095.599976 55.965729 1131.939941 67.167793 1409.400024 74.535957 1215.939941 81.895302 1417.719971 93.070663 5617.109863 103.054901 2815.820068 107.603172 1353.430054 121.065063 68272.007812 124.044113 1522.880005 130.53093 1517.369995 136.597092 1394.22998 149.096802 2492.540039 150.85408 1290.72998 164.070526 31392.210938 164.083054 2687.52002 169.720337 1389.290039 180.139114 1597.400024 191.876083 1440.26001 192.102112 3163.040039 193.08551 7620.890137 208.061066 6175.549805 219.400009 1520.290039 222.076553 2167.669922 227.22171 2810.679932 236.067505 2781.22998 236.091583 59144.628906 268.117401 1627.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016277465 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-alanine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9+/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-DTWKUNHWSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277465 SCANS=3347 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277467 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(6-4-5-9-18)19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LMVNBPXNSSWKRI-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277467 SCANS=3348 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277469 PEPMASS=479.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-isoleucine_L-histidine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCCCCCCCCCC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H46N4O4/c1-5-20(4)24(25(32)29-22(26(33)34)16-21-17-27-18-28-21)30-23(31)15-13-11-9-7-6-8-10-12-14-19(2)3/h17-20,22,24H,5-16H2,1-4H3,(H,27,28)(H,29,32)(H,30,31)(H,33,34)/t20-,22+,24-/m1/s1 INCHIAUX=MPMVNYNOZPSASK-JCTONOIOSA-N PUBMED=AP_218.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277469 SCANS=3349 50.022079 1482.550049 52.867168 1440.0 60.705742 1462.449951 64.637093 1198.780029 69.113113 1417.650024 70.399849 1421.140015 72.977829 1500.930054 77.372963 1471.430054 87.940781 1752.430054 95.060806 7591.910156 116.10759 2401.179932 119.221764 1574.619995 119.666496 1872.280029 135.080551 3511.189941 138.066223 33603.910156 155.118988 2455.040039 156.121002 1632.449951 179.070648 6184.720215 184.007523 1872.560059 184.108353 13143.740234 186.185089 11502.530273 196.097168 3088.800049 294.169708 9580.589844 335.238342 1912.219971 387.213928 3650.669922 433.316315 9730.570312 435.187012 13729.410156 479.359497 58015.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016277471 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-serine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-8(2)11(18)15-6-4-3-5-9(14)12(19)16-10(7-17)13(20)21/h9-10,17H,1,3-7,14H2,2H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=SAGPFAZCQCAWSB-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277471 SCANS=3350 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016277473 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=ACCDHZNADDAQNK-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277473 SCANS=3351 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277475 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277475 SCANS=3352 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277477 PEPMASS=521.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-tyrosine_L-threonine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(34)30-25(21-23-17-19-24(33)20-18-23)28(35)31-27(22(2)32)29(36)37/h17-20,22,25,27,32-33H,3-16,21H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)/t22-,25+,27+/m1/s1 INCHIAUX=AZRMGEOQARLCBQ-PWMMPXSUSA-N PUBMED=AP_218.mzML:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277477 SCANS=3353 72.081429 3980.159912 73.647797 2080.060059 88.039932 3234.110107 93.070473 2627.649902 93.35881 2026.849976 95.086273 4187.040039 98.060623 5629.560059 102.235947 1716.599976 115.087334 11014.769531 119.085564 2232.209961 130.086502 17481.890625 133.101532 3204.689941 134.237076 1734.26001 143.085876 4660.47998 145.102219 1988.469971 147.112823 25203.539062 155.085175 2317.209961 157.101334 5189.390137 159.972412 2003.660034 163.110367 2100.52002 164.059647 1829.02002 169.101654 9298.929688 171.080124 2363.969971 171.11647 12645.320312 179.383453 1780.209961 183.116837 5521.109863 185.096542 2149.669922 185.132523 5862.799805 195.116898 8209.990234 197.133301 8780.30957 199.146606 2047.410034 209.132568 2132.429932 211.146378 3652.399902 213.126572 10477.070312 215.142776 3687.47998 221.131882 5707.379883 223.148621 4010.780029 225.163712 4534.060059 227.143204 2298.810059 229.122589 5652.209961 235.147949 2708.379883 235.285156 2137.719971 237.163696 4187.620117 239.142548 10145.5 251.177032 2216.659912 253.158478 3028.0 267.175262 3549.639893 277.195312 10027.820312 279.17392 1682.609985 279.211273 14219.790039 288.929596 2003.839966 293.227051 2639.909912 297.220306 5502.430176 303.210785 8040.560059 311.234558 1964.579956 321.221069 46165.820312 339.231598 17065.380859 358.201691 2113.679932 427.33136 21595.419922 435.300201 15572.230469 445.341675 3238.169922 453.311188 32845.039062 471.321381 50240.609375 477.220673 2249.820068 485.335815 8094.910156 489.330292 4131.22998 503.347351 38774.25 521.357666 7569.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016277480 PEPMASS=234.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C8H12N2O5/c1-4(10-8(15)5(2)11)7(14)9-3-6(12)13/h4H,3H2,1-2H3,(H,9,14)(H,10,15)(H,12,13)/t4-/m0/s1 INCHIAUX=TUPLSYFKOPLZLE-BYPYZUCNSA-N PUBMED=AP_218.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277480 SCANS=3354 53.84869 1221.47998 59.013821 1181.810059 62.258411 1135.459961 62.950661 1244.920044 69.171494 1007.75 70.065941 44840.820312 71.735138 1347.829956 74.484673 1197.089966 76.039917 3268.540039 80.536133 1048.900024 82.065697 3068.23999 84.081383 8179.470215 84.279266 1272.050049 85.065376 5669.22998 91.502823 1364.349976 96.045013 10776.240234 110.697403 1450.02002 113.071312 28499.199219 114.055267 36296.199219 127.087097 2005.599976 128.07077 320734.90625 139.050247 40538.789062 141.065704 10328.599609 144.080063 1385.140015 145.084259 2884.48999 171.076675 13955.540039 173.092026 5714.899902 185.054871 1491.780029 193.865601 1416.48999 199.071426 3742.850098 217.081757 23877.019531 217.1017 1645.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016277482 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_218.mzML:scan:3497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277482 SCANS=3355 57.008572 1682.329956 62.483089 1854.680054 66.94381 1923.040039 68.8172 1808.849976 69.070641 1889.72998 72.045242 6194.350098 74.097359 10739.160156 75.255836 1813.51001 88.112587 1880.51001 100.076172 23869.320312 107.700378 1969.25 125.306084 2003.310059 133.101273 2242.610107 142.122986 6945.25 156.138214 6333.569824 170.155167 2214.360107 184.168991 2945.050049 336.326019 174911.71875 350.342804 7060.049805 438.4617 3308.159912 683.194946 2370.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016277483 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12-,15-/m0/s1 INCHIAUX=AUYUMQJCRDMSRU-IMBDAFASSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277483 SCANS=3356 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277485 PEPMASS=577.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-histidine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C33H60N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(38)36-29(24-28-25-34-26-35-28)32(39)37-31(27(2)3)33(40)41/h25-27,29,31H,4-24H2,1-3H3,(H,34,35)(H,36,38)(H,37,39)(H,40,41)/t29-,31-/m0/s1 INCHIAUX=YURYYHDEKPPYPZ-SMCANUKXSA-N PUBMED=AP_218.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277485 SCANS=3357 56.80912 1633.800049 58.065811 3696.320068 66.998451 1902.599976 67.769173 1807.060059 68.817284 1876.430054 72.08168 5349.370117 84.081451 24081.509766 91.591728 1806.780029 92.55426 2080.25 95.086197 3429.429932 100.076286 6250.560059 112.112488 111541.453125 126.091454 3603.97998 129.138794 161262.15625 132.108154 2326.149902 139.222107 2105.090088 169.100952 2195.449951 171.116684 17172.890625 181.101181 3113.689941 185.132904 4221.779785 195.117233 2311.580078 197.132965 10282.019531 211.147614 3705.290039 223.148727 3606.73999 237.162964 4593.410156 279.174805 2154.820068 279.210297 7594.25 325.12439 2040.880005 338.858215 2406.879883 414.300659 38127.640625 432.310852 41164.378906 485.373108 6373.120117 503.384247 123674.5625 577.468933 252762.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016277488 PEPMASS=311.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_L-proline (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H26N2O4/c1-2-3-4-9-14(19)17-10-5-7-12(17)15(20)18-11-6-8-13(18)16(21)22/h12-13H,2-11H2,1H3,(H,21,22)/t12-,13-/m0/s1 INCHIAUX=MUWYFWJVMJKICZ-STQMWFEESA-N PUBMED=AP_218.mzML:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277488 SCANS=3358 51.337688 991.539978 53.923939 1119.069946 56.382221 1147.469971 64.877419 1166.219971 71.086349 24919.810547 79.055008 7934.910156 91.054962 3602.389893 99.080994 8530.639648 99.790382 1324.589966 103.05481 12993.580078 105.070374 51434.460938 107.049637 3964.040039 107.08606 7952.839844 109.064819 1840.76001 115.055023 2274.51001 117.070297 1911.689941 119.402008 1459.560059 119.89595 1472.180054 120.057083 11322.94043 120.081062 1619.030029 121.065201 4773.779785 135.044205 10802.839844 135.070145 3244.379883 135.080597 80890.773438 137.059708 9666.080078 147.044083 12990.030273 161.096191 14062.679688 179.070312 149601.015625 196.096954 96728.710938 250.180542 6604.169922 288.148438 2778.590088 294.169983 257263.53125 311.164032 4575.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016277490 PEPMASS=493.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=GHJAVEOAJPIQCK-ZHQVELSSSA-N PUBMED=AP_218.mzML:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277490 SCANS=3359 64.369789 1400.26001 86.09697 2443.72998 88.112717 12154.240234 92.554527 6744.490234 105.070763 1628.560059 110.064636 1686.650024 129.255646 1731.660034 157.101059 3983.959961 169.100937 3918.399902 171.116882 7028.430176 177.477646 2012.089966 185.133148 4415.819824 195.116806 3269.550049 197.132767 6244.200195 213.127396 4986.709961 221.133881 3297.949951 223.147186 2948.080078 229.121414 3939.370117 237.162933 2955.679932 239.143463 2851.580078 247.568512 1918.869995 277.193176 3147.649902 279.210876 7047.620117 288.921875 1900.52002 297.222046 3996.159912 303.210999 4277.149902 321.220856 17781.859375 339.231628 8616.490234 393.665894 1934.920044 400.44696 2092.469971 408.324219 6144.560059 426.335846 19742.630859 444.346771 56821.5 462.357666 16589.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016277492 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)17-9-12(18)16-8-5-4-7-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=PUZGDSUUQOGHHM-DTIOYNMSSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277492 SCANS=3360 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277494 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_218.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277494 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277494 SCANS=3361 51.60955 1129.359985 53.348869 980.669983 53.540001 1029.829956 53.5481 1127.719971 60.070389 1229.780029 64.879753 1274.920044 70.065933 107456.007812 70.736252 1261.219971 72.081673 2865.25 76.125267 1214.829956 77.281517 1180.089966 84.081383 4538.549805 86.096909 2456.199951 90.055428 3528.179932 93.609596 1284.02002 98.097107 2480.22998 105.562057 1377.599976 112.11245 6262.629883 116.070938 464986.3125 127.122276 1678.25 129.138947 3270.77002 130.065155 12609.519531 138.103683 1456.290039 172.060196 2571.550049 185.128922 4358.209961 197.19223 1733.0 199.123611 4963.120117 209.960876 1389.469971 241.935806 1324.98999 273.16214 3078.449951 273.208374 1755.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016277497 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277497 SCANS=3362 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277499 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-alanine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-7(2)6-11(18)16-9(4-5-10(14)17)12(19)15-8(3)13(20)21/h7-9H,4-6H2,1-3H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=ZXHQDBDWAOAQOH-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277499 SCANS=3363 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016277501 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-10(14(21)22)6-4-5-7-15/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=LCPBPSWPNNXSIW-HJUGMNLHSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277501 SCANS=3364 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277503 PEPMASS=324.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-asparagine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C15H21N3O5/c1-2-3-4-7-13(20)18-8-5-6-11(18)14(21)17-12(19)9-10(16)15(22)23/h1,10-11H,3-9,16H2,(H,22,23)(H,17,19,21)/t10-,11-/m0/s1 INCHIAUX=HUDDIVHZNJGJKG-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277503 SCANS=3365 57.430511 1287.459961 95.923668 1644.569946 115.054672 3595.800049 118.065376 2565.51001 128.582336 1575.150024 130.064789 1978.589966 131.073334 4566.490234 133.053314 2042.359985 142.065262 3106.610107 143.072983 5394.970215 144.080597 1632.719971 146.059784 1865.790039 148.07518 1867.449951 157.076096 11483.160156 159.067902 31864.830078 160.075531 12990.519531 174.090988 12116.990234 176.070755 1736.540039 179.586731 1728.130005 184.064651 1790.97998 185.070999 43976.179688 186.05545 4751.660156 189.101837 2151.050049 202.073654 14367.099609 203.081528 2313.300049 213.076584 1596.579956 217.097275 12004.290039 218.081177 113809.75 229.06076 20542.75 261.086945 97540.609375 278.149841 1808.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016277505 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-threonine_L-proline (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N2O5/c1-3-4-7-11(18)15-12(9(2)17)13(19)16-8-5-6-10(16)14(20)21/h3,9-10,12,17H,1,4-8H2,2H3,(H,15,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=GMYCLAFIGAGGBU-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277505 SCANS=3366 59.17067 1143.339966 59.840618 1123.900024 92.547218 2415.72998 97.337563 1372.939941 105.070396 6804.609863 106.623268 1246.609985 118.066147 1450.660034 120.056953 1796.48999 130.314651 1383.880005 135.080765 9673.429688 137.05983 1921.859985 138.292511 1349.77002 144.664017 1333.780029 147.569321 1563.76001 179.070282 14297.05957 198.185394 2539.469971 206.339157 1727.609985 222.076035 45632.640625 222.097717 2276.75 246.9888 1257.25 256.988708 1339.709961 282.161407 1782.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016277508 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)16-10(2)13(20)17-11(14(21)22)5-3-4-8-15/h10-11H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=ADXMQQKAKCMOBJ-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277508 SCANS=3367 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277510 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(18-13(21)8-9(2)3)15(22)19-12(20)7-6-11(17)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,18,21)(H,23,24)(H,19,20,22)/t10-,11+,14-/m1/s1 INCHIAUX=GGCKLTSZRUXRKD-UHIISALHSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277510 SCANS=3368 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277512 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)19-12(9-10-13(18)21)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=MXDYMVKZHXHHJH-HUBLWGQQSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277512 SCANS=3369 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277514 PEPMASS=285.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-threonine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C13H20N2O5/c1-5-6-9(17)14-10(7(2)3)12(18)15-11(8(4)16)13(19)20/h7-8,10-11,16H,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,10+,11+/m1/s1 INCHIAUX=QOAKFAGFFIXHIX-MIMYLULJSA-N PUBMED=AP_218.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277514 SCANS=3370 51.023979 14124.55957 58.692402 10516.910156 59.011009 21878.449219 59.01424 53315.300781 77.039146 27533.609375 79.054993 604268.125 80.664078 11874.620117 85.515282 12418.820312 91.054817 210101.5 92.062241 13283.389648 92.547836 16350.549805 93.070503 32461.320312 95.049591 108059.671875 103.054741 782336.75 105.070351 3624983.75 107.049538 243679.359375 107.078827 26111.849609 107.08596 425600.84375 109.065201 97165.96875 115.054626 147261.6875 117.057617 18285.919922 117.070297 177516.03125 118.065453 92127.851562 119.049133 22415.439453 119.060867 17723.210938 120.057297 880514.25 121.065086 160005.390625 131.060593 32476.490234 133.064987 134226.15625 134.036331 12089.580078 134.060898 13109.719727 135.080566 5739967.0 137.059799 707799.25 145.052887 18814.880859 146.060364 101195.007812 147.044128 802720.375 149.059952 51875.039062 150.091476 206428.546875 160.075836 133960.9375 163.062195 61028.730469 163.112244 14896.959961 164.07045 84874.789062 165.054779 46394.300781 169.429932 11975.830078 177.054779 49031.839844 178.086105 55714.261719 179.070297 6808026.5 193.050339 57002.898438 204.065567 231186.1875 205.04921 37134.890625 207.100555 12853.080078 222.076096 16442188.0 236.091415 28697.519531 240.086899 145261.171875 240.230316 17127.460938 268.117798 201864.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016277516 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C12H20N2O4/c1-7(2)5-9(14-11(17)8(3)4)12(18)13-6-10(15)16/h7,9H,3,5-6H2,1-2,4H3,(H,13,18)(H,14,17)(H,15,16)/t9-/m0/s1 INCHIAUX=WKRKIPIJBJUNKT-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277516 SCANS=3371 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277518 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277518 SCANS=3372 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016277520 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277520 SCANS=3373 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016277522 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_218.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277522 SCANS=3374 51.60955 1129.359985 53.348869 980.669983 53.540001 1029.829956 53.5481 1127.719971 60.070389 1229.780029 64.879753 1274.920044 70.065933 107456.007812 70.736252 1261.219971 72.081673 2865.25 76.125267 1214.829956 77.281517 1180.089966 84.081383 4538.549805 86.096909 2456.199951 90.055428 3528.179932 93.609596 1284.02002 98.097107 2480.22998 105.562057 1377.599976 112.11245 6262.629883 116.070938 464986.3125 127.122276 1678.25 129.138947 3270.77002 130.065155 12609.519531 138.103683 1456.290039 172.060196 2571.550049 185.128922 4358.209961 197.19223 1733.0 199.123611 4963.120117 209.960876 1389.469971 241.935806 1324.98999 273.16214 3078.449951 273.208374 1755.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016277524 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277524 SCANS=3375 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277526 PEPMASS=311.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_L-proline (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H26N2O4/c1-3-6-11(2)14(19)17-9-4-7-12(17)15(20)18-10-5-8-13(18)16(21)22/h11-13H,3-10H2,1-2H3,(H,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=DYNXIJOXMJYWIS-SPOOISQMSA-N PUBMED=AP_218.mzML:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277526 SCANS=3376 51.337688 991.539978 53.923939 1119.069946 56.382221 1147.469971 64.877419 1166.219971 71.086349 24919.810547 79.055008 7934.910156 91.054962 3602.389893 99.080994 8530.639648 99.790382 1324.589966 103.05481 12993.580078 105.070374 51434.460938 107.049637 3964.040039 107.08606 7952.839844 109.064819 1840.76001 115.055023 2274.51001 117.070297 1911.689941 119.402008 1459.560059 119.89595 1472.180054 120.057083 11322.94043 120.081062 1619.030029 121.065201 4773.779785 135.044205 10802.839844 135.070145 3244.379883 135.080597 80890.773438 137.059708 9666.080078 147.044083 12990.030273 161.096191 14062.679688 179.070312 149601.015625 196.096954 96728.710938 250.180542 6604.169922 288.148438 2778.590088 294.169983 257263.53125 311.164032 4575.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016277528 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)17-11(18)7-6-10(15)13(20)16-9(3)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,20)(H,21,22)(H,17,18,19)/t8?,9-,10-/m0/s1 INCHIAUX=UZDNDWZPBQZCMV-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277528 SCANS=3377 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277530 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277530 SCANS=3378 50.477421 1099.959961 57.0769 1219.22998 61.525009 1233.969971 68.71698 1092.930054 71.050056 1682.380005 90.055687 4992.549805 90.242378 1170.23999 90.977219 1608.380005 96.095657 1475.400024 99.044769 11001.580078 123.166672 1256.829956 129.10257 5629.439941 162.709015 1372.040039 183.839813 1296.369995 186.798782 1295.930054 208.954895 1741.469971 209.12886 13211.280273 227.139252 6923.080078 277.664673 1317.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016277531 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(20-14(21)10-11(2)3)16(22)19-9-7-6-8-13(18)17(23)24/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-,15-/m0/s1 INCHIAUX=UBAXYPXWSXVRMJ-YDHLFZDLSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277531 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277531 SCANS=3379 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016277533 PEPMASS=577.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-valine_L-histidine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C33H60N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(38)37-31(27(2)3)32(39)36-29(33(40)41)24-28-25-34-26-35-28/h25-27,29,31H,4-24H2,1-3H3,(H,34,35)(H,36,39)(H,37,38)(H,40,41)/t29-,31-/m0/s1 INCHIAUX=ZIEILGMEWQFLRH-SMCANUKXSA-N PUBMED=AP_218.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277533 SCANS=3380 56.80912 1633.800049 58.065811 3696.320068 66.998451 1902.599976 67.769173 1807.060059 68.817284 1876.430054 72.08168 5349.370117 84.081451 24081.509766 91.591728 1806.780029 92.55426 2080.25 95.086197 3429.429932 100.076286 6250.560059 112.112488 111541.453125 126.091454 3603.97998 129.138794 161262.15625 132.108154 2326.149902 139.222107 2105.090088 169.100952 2195.449951 171.116684 17172.890625 181.101181 3113.689941 185.132904 4221.779785 195.117233 2311.580078 197.132965 10282.019531 211.147614 3705.290039 223.148727 3606.73999 237.162964 4593.410156 279.174805 2154.820068 279.210297 7594.25 325.12439 2040.880005 338.858215 2406.879883 414.300659 38127.640625 432.310852 41164.378906 485.373108 6373.120117 503.384247 123674.5625 577.468933 252762.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016277536 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-proline (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)12(16-13(18)9(2)3)14(19)17-8-6-7-11(17)15(20)21/h10-12H,2,5-8H2,1,3-4H3,(H,16,18)(H,20,21)/t10-,11+,12-/m1/s1 INCHIAUX=VJYYUWVGHRJMBB-GRYCIOLGSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277536 SCANS=3381 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277538 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=ZLFGPDUQVVLHRX-WCABBAIRSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277538 SCANS=3382 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016277540 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_218.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277540 SCANS=3383 50.477421 1099.959961 57.0769 1219.22998 61.525009 1233.969971 68.71698 1092.930054 71.050056 1682.380005 90.055687 4992.549805 90.242378 1170.23999 90.977219 1608.380005 96.095657 1475.400024 99.044769 11001.580078 123.166672 1256.829956 129.10257 5629.439941 162.709015 1372.040039 183.839813 1296.369995 186.798782 1295.930054 208.954895 1741.469971 209.12886 13211.280273 227.139252 6923.080078 277.664673 1317.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016277541 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-10-13(19)16-9-6-5-7-11(15)14(20)21/h11H,2-10,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t11-/m0/s1 INCHIAUX=JMWPJJANXOWDEL-NSHDSACASA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277541 SCANS=3384 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277544 PEPMASS=310.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-glutamine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NC(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H19N3O5/c1-2-4-11(18)16-12(19)7-6-9(15)13(20)17-8-3-5-10(17)14(21)22/h9-10H,3,5-8,15H2,1H3,(H,21,22)(H,16,18,19)/t9-,10-/m0/s1 INCHIAUX=JVMWGMCAJOXPQM-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277544 SCANS=3385 59.661369 1286.699951 60.012501 1192.150024 73.160652 1433.040039 91.054352 1599.180054 99.571243 1585.180054 99.700981 1341.569946 100.918327 1521.390015 108.855583 1282.890015 115.054352 4523.660156 116.391739 1317.530029 123.767342 1535.01001 130.065262 4182.27002 131.072784 6382.22998 142.065308 1669.469971 143.072861 4668.540039 144.080688 2220.790039 146.060379 3127.73999 157.076065 17362.130859 159.067749 32939.429688 160.075684 11713.5 162.091278 2025.920044 172.061768 1710.199951 173.047379 2828.48999 174.091446 16472.849609 176.070358 2340.830078 185.070953 49349.871094 186.054871 5779.040039 189.101593 2588.580078 202.073746 17229.919922 203.080475 2452.52002 213.077194 2754.0 214.469543 1373.699951 217.097336 10152.490234 218.081161 122434.84375 219.100571 1593.589966 229.060944 24390.779297 235.332474 1462.26001 261.086975 112145.476562 293.112976 3808.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016277547 PEPMASS=380.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N3O5/c1-27-12-10-17(23)21-11-6-5-9-15(20)18(24)22-16(19(25)26)13-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13,20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=TXSKJTOHWFCHLQ-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277547 SCANS=3386 51.659981 1355.670044 51.908989 1224.829956 52.23983 1570.709961 85.102242 1419.51001 89.060143 2218.75 92.553886 3100.320068 105.070396 2122.209961 112.07618 3793.97998 119.073303 3524.530029 119.659721 1595.47998 120.080887 4614.529785 129.102402 19840.589844 130.086227 1517.380005 134.096329 3021.879883 146.060028 54694.761719 151.452484 1721.790039 164.069733 1882.660034 172.479233 1638.02002 175.144272 6921.509766 178.086166 89233.09375 182.147675 1752.410034 190.098511 1688.530029 191.082825 2040.609985 201.022827 1494.099976 206.080536 3650.02002 232.075333 3406.469971 233.07933 5543.75 250.088196 2017.439941 251.089752 4258.660156 302.150085 4824.560059 334.176514 15614.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016277550 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-serine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-8(18)6-11(19)15-5-3-2-4-9(14)12(20)16-10(7-17)13(21)22/h8-10,17-18H,2-7,14H2,1H3,(H,15,19)(H,16,20)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=NNPCBJSDJYAUJB-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277550 SCANS=3387 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016277553 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-9-6-5-7-11(15)14(21)17-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m0/s1 INCHIAUX=MCXVFSKTAOLDCB-NSHDSACASA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277553 SCANS=3388 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277555 PEPMASS=334.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-threonine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-9(18)12(14(21)22)17-13(20)10(15)5-3-4-7-16-11(19)6-8-23-2/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=GUEQBVSYIQPQGB-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277555 SCANS=3389 55.055191 10779.650391 56.01413 1708.449951 58.935188 1411.819946 67.082848 1326.280029 70.065727 2402.179932 74.024437 3830.780029 74.680237 1313.530029 76.294617 1394.400024 84.081078 2894.080078 88.039909 18521.539062 92.54702 2015.48999 96.126579 1690.839966 98.060547 166643.25 102.055351 14735.230469 113.071114 13040.740234 114.055351 3396.379883 116.070877 24979.679688 127.086433 1924.560059 128.071075 2453.840088 130.086319 20336.359375 142.085922 1899.97998 144.101288 2884.800049 153.101959 5262.47998 155.118164 11442.75 159.112808 5477.490234 180.113678 2667.909912 181.097443 1620.560059 198.123627 31906.039062 212.139603 6859.009766 213.123138 20688.630859 224.102814 69109.757812 242.113266 18692.449219 243.133041 1806.0 256.128998 165428.578125 270.144775 72759.117188 271.164825 3268.51001 288.155762 3409.77002 302.170471 4782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016277558 PEPMASS=351.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-threonine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-9(18)12(14(21)22)17-13(20)10(15)5-3-4-7-16-11(19)6-8-23-2/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=GUEQBVSYIQPQGB-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277558 SCANS=3390 55.05513 15161.519531 55.073921 1400.060059 56.01429 1408.790039 70.065941 2646.219971 74.024246 2941.100098 74.969582 1703.310059 84.081398 3918.649902 88.03994 25683.769531 88.757423 1721.630005 92.853157 1473.339966 98.060562 251079.03125 102.055397 23066.300781 105.070732 1750.290039 113.071426 16885.630859 114.055443 5267.77002 116.070976 31733.880859 128.070831 2858.149902 130.086472 31881.669922 144.102295 5140.790039 148.047379 1807.27002 153.102219 3504.209961 155.117722 18741.769531 159.112732 7151.52002 179.070496 6117.279785 180.113297 3557.25 181.096573 2458.040039 195.216919 1634.800049 198.123672 52087.871094 199.107086 1841.319946 206.092789 2080.429932 212.139313 14323.69043 213.123306 29215.810547 224.102768 131707.890625 226.15712 2369.820068 227.139069 2392.050049 242.113449 26268.269531 256.128998 448173.59375 259.318085 1986.329956 270.144714 154497.65625 288.155182 46235.199219 302.170837 43850.789062 334.196564 6036.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016277560 PEPMASS=328.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-glutamine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H21N3O6/c1-2-3-4-5-11(19)17-12(20)7-6-9(15)13(21)16-10(8-18)14(22)23/h1,9-10,18H,3-8,15H2,(H,16,21)(H,22,23)(H,17,19,20)/t9-,10-/m0/s1 INCHIAUX=BAINGSJVZOSJOO-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277560 SCANS=3391 50.755901 1378.400024 52.607239 1095.599976 55.965729 1131.939941 67.167793 1409.400024 74.535957 1215.939941 81.895302 1417.719971 93.070663 5617.109863 103.054901 2815.820068 107.603172 1353.430054 121.065063 68272.007812 124.044113 1522.880005 130.53093 1517.369995 136.597092 1394.22998 149.096802 2492.540039 150.85408 1290.72998 164.070526 31392.210938 164.083054 2687.52002 169.720337 1389.290039 180.139114 1597.400024 191.876083 1440.26001 192.102112 3163.040039 193.08551 7620.890137 208.061066 6175.549805 219.400009 1520.290039 222.076553 2167.669922 227.22171 2810.679932 236.067505 2781.22998 236.091583 59144.628906 268.117401 1627.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016277562 PEPMASS=451.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_glycine_L-histidine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C24H42N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)26-18-23(30)28-21(24(31)32)16-20-17-25-19-27-20/h17,19,21H,2-16,18H2,1H3,(H,25,27)(H,26,29)(H,28,30)(H,31,32)/t21-/m0/s1 INCHIAUX=UWDKDOVZZFPTPS-NRFANRHFSA-N PUBMED=AP_218.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277562 SCANS=3392 53.198479 1585.819946 55.33239 1531.47998 57.070709 4158.970215 58.292561 1460.48999 60.764542 1617.189941 65.456467 1436.959961 69.642578 1395.300049 70.136337 1355.170044 72.749496 1647.859985 83.061172 3102.149902 95.06086 4056.159912 110.06459 2718.860107 110.071732 39788.339844 110.079239 2188.120117 112.087341 2360.969971 156.076965 20047.880859 161.172897 1658.880005 170.153961 2265.860107 176.073608 1632.189941 208.004028 1863.650024 388.29657 6107.709961 405.321838 12115.740234 406.307465 2708.959961 407.335358 2274.419922 419.159882 2642.030029 451.327728 77589.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016277564 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_218.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277564 SCANS=3393 59.547649 1742.589966 60.902721 1481.52002 65.039909 2074.100098 71.572418 1840.349976 77.039612 2798.850098 77.750237 1646.97998 79.05481 5670.839844 91.054642 12063.280273 92.547287 4405.660156 93.070503 22793.089844 94.081993 1914.550049 95.049797 7515.939941 103.054672 126147.460938 105.044693 2441.030029 107.049477 33706.621094 118.066612 2663.129883 120.08107 2798028.75 121.065224 2950.110107 128.006104 1905.469971 129.617691 1928.949951 131.049271 89068.273438 148.076233 2749.379883 149.059784 86608.523438 164.920593 4010.360107 166.086288 1669400.625 167.070633 3430.179932 176.760712 2202.790039 290.214752 2029.51001 295.075348 2699.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016277567 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_218.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277567 SCANS=3394 56.19236 1302.089966 63.691978 1220.51001 69.603203 1562.189941 70.508942 1383.560059 84.081596 1629.150024 106.058167 1558.25 117.632057 1521.959961 129.317093 1346.930054 160.074936 1779.630005 188.032425 3495.469971 188.068222 156873.078125 259.485291 1445.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016277569 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)27-22(2)25(30)28-21-18-19-23(28)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,29)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=UUWLNTINIIODEW-NXDWNWMYSA-N PUBMED=AP_218.mzML:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277569 SCANS=3395 57.070789 10721.30957 67.054947 4014.75 69.070518 2165.75 71.086327 9127.44043 74.489777 1623.030029 79.054878 16787.960938 81.07032 6330.600098 83.086166 2959.5 85.101738 8392.299805 91.054878 7387.810059 93.070396 3542.159912 93.171532 1988.369995 95.049652 3296.47998 95.085907 8200.919922 96.368736 1805.619995 97.101593 1823.880005 103.054604 22560.560547 103.952003 1987.780029 105.070267 95493.851562 106.118073 1828.339966 107.0494 6476.660156 107.085907 13939.490234 109.065727 4781.450195 109.101303 5234.390137 115.054298 4944.470215 117.069923 7340.350098 119.221497 1802.920044 120.057343 20514.130859 120.081139 3456.310059 121.065033 39330.429688 123.117126 2615.27002 133.064102 2741.830078 135.08049 152582.65625 137.059784 23368.240234 138.091492 4116.540039 147.044067 25465.029297 149.096695 2291.840088 155.397659 1860.780029 179.07016 308778.96875 193.086426 5467.560059 196.096817 147422.125 206.750702 2262.550049 210.110855 4165.870117 214.106644 2442.620117 270.278259 4022.820068 282.278381 2307.370117 283.262451 17831.130859 284.235229 2561.340088 284.266388 50711.699219 305.326782 1743.72998 362.305054 2464.469971 390.336029 12394.959961 406.295013 4080.219971 410.434753 4610.540039 434.326202 447350.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016277571 PEPMASS=402.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-threonine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H39N3O5/c1-3-4-5-6-7-8-9-13-17(25)23-18(15(2)24)19(26)22-16(20(27)28)12-10-11-14-21/h15-16,18,24H,3-14,21H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)/t15-,16+,18+/m1/s1 INCHIAUX=NECDUKMVPZMBDT-RYRKJORJSA-N PUBMED=AP_218.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277571 SCANS=3396 54.512508 1239.930054 55.00441 1426.390015 57.070709 3026.98999 60.267231 1391.98999 61.414471 1203.079956 62.75478 1228.119995 71.470444 1689.01001 72.081497 3305.0 73.21077 1464.819946 75.982437 1388.369995 82.187103 1599.869995 88.112663 7363.779785 88.200729 1598.77002 93.957253 1525.969971 98.060341 5532.359863 102.055382 4655.009766 113.071342 21492.539062 116.07122 1948.300049 127.086662 4187.049805 127.11171 4496.209961 128.697418 1517.22998 130.086731 3979.290039 144.080856 2929.800049 145.06134 3991.850098 153.517395 1504.880005 155.117828 44979.78125 159.076721 1834.839966 159.112717 1597.430054 160.076508 2466.830078 162.091125 6325.200195 172.075562 13487.549805 184.169357 17851.619141 189.102173 42832.210938 191.847992 1557.099976 198.123657 177303.640625 198.184113 7844.009766 199.107681 2038.23999 200.070969 8380.0 213.123108 13846.179688 217.09668 4208.220215 227.139084 15030.679688 230.14978 12870.360352 244.165421 15339.209961 287.175507 21307.650391 299.142487 1893.650024 304.200226 4726.0 315.167938 2175.25 324.226929 2856.850098 356.254181 19905.740234 370.269501 13435.150391 399.119232 1788.73999 402.270844 10311.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016277573 PEPMASS=556.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=KKMRUGMZQROGKY-WUFINQPMSA-N PUBMED=AP_218.mzML:scan:3268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277573 SCANS=3397 62.535851 1904.430054 62.822498 1619.410034 82.9683 1714.400024 92.553619 2137.469971 98.060623 2298.800049 113.071541 14416.429688 116.071083 2313.399902 143.78508 1934.800049 144.081009 7824.560059 155.117889 17862.220703 166.725067 1982.430054 198.123749 104994.242188 199.107574 2407.179932 227.139069 6331.140137 244.165649 8293.099609 253.198807 2116.800049 276.962952 1804.329956 324.326355 18479.699219 334.711273 2137.51001 464.384796 2633.840088 510.426056 9400.679688 530.468933 2202.969971 559.584717 2079.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277575 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-9(2)7-12(16(23)24)18-15(22)11(17)5-6-13(20)19-14(21)8-10(3)4/h9-12H,5-8,17H2,1-4H3,(H,18,22)(H,23,24)(H,19,20,21)/t11-,12-/m0/s1 INCHIAUX=JSPQZTAMOXRCTF-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277575 SCANS=3398 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277577 PEPMASS=493.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)31-23-20-21-25(31)28(33)30-27(29(34)35)24(3)5-2/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,33)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=AGFXZLIKMWXESV-ZHQVELSSSA-N PUBMED=AP_218.mzML:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277577 SCANS=3399 64.369789 1400.26001 86.09697 2443.72998 88.112717 12154.240234 92.554527 6744.490234 105.070763 1628.560059 110.064636 1686.650024 129.255646 1731.660034 157.101059 3983.959961 169.100937 3918.399902 171.116882 7028.430176 177.477646 2012.089966 185.133148 4415.819824 195.116806 3269.550049 197.132767 6244.200195 213.127396 4986.709961 221.133881 3297.949951 223.147186 2948.080078 229.121414 3939.370117 237.162933 2955.679932 239.143463 2851.580078 247.568512 1918.869995 277.193176 3147.649902 279.210876 7047.620117 288.921875 1900.52002 297.222046 3996.159912 303.210999 4277.149902 321.220856 17781.859375 339.231628 8616.490234 393.665894 1934.920044 400.44696 2092.469971 408.324219 6144.560059 426.335846 19742.630859 444.346771 56821.5 462.357666 16589.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016277579 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)19-13(2)16(22)20-14(17(23)24)10-8-9-12-18/h13-14H,3-12,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=CDMGLYSWCBFRDM-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277579 SCANS=3400 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016277582 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-threonine_L-leucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N2O5/c1-5-6-11(18)16-12(9(4)17)13(19)15-10(14(20)21)7-8(2)3/h8-10,12,17H,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=VCFISDNTJPZABC-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277582 SCANS=3401 59.17067 1143.339966 59.840618 1123.900024 92.547218 2415.72998 97.337563 1372.939941 105.070396 6804.609863 106.623268 1246.609985 118.066147 1450.660034 120.056953 1796.48999 130.314651 1383.880005 135.080765 9673.429688 137.05983 1921.859985 138.292511 1349.77002 144.664017 1333.780029 147.569321 1563.76001 179.070282 14297.05957 198.185394 2539.469971 206.339157 1727.609985 222.076035 45632.640625 222.097717 2276.75 246.9888 1257.25 256.988708 1339.709961 282.161407 1782.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016277584 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277584 SCANS=3402 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277585 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-serine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-22-7-5-11(18)15-6-3-2-4-9(14)12(19)16-10(8-17)13(20)21/h9-10,17H,2-8,14H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=ISWCUJQZOXBFNJ-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277585 SCANS=3403 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016277587 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-serine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-22-7-5-11(18)15-10(8-17)12(19)16-9(13(20)21)4-2-3-6-14/h9-10,17H,2-8,14H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=SWLNRKGOUCKOLV-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277587 SCANS=3404 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016277589 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(20-14(21)10-11(2)3)16(22)19-13(17(23)24)8-6-7-9-18/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13+,15-/m1/s1 INCHIAUX=PQBMYDJIXFEQAG-VNHYZAJKSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277589 SCANS=3405 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016277590 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-proline (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-10(2)9-13(18)16-7-3-5-11(16)14(19)17-8-4-6-12(17)15(20)21/h10-12H,3-9H2,1-2H3,(H,20,21)/t11-,12-/m0/s1 INCHIAUX=YBMTYPXGHWRLPD-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277590 SCANS=3406 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277592 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-threonine_L-isoleucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H22N2O5/c1-5-7-10(18)15-12(9(4)17)13(19)16-11(14(20)21)8(3)6-2/h8-9,11-12,17H,6H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,11-,12-/m0/s1 INCHIAUX=KFAIXTONWAZDNO-QCMRWSPLSA-N PUBMED=AP_218.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277592 SCANS=3407 59.17067 1143.339966 59.840618 1123.900024 92.547218 2415.72998 97.337563 1372.939941 105.070396 6804.609863 106.623268 1246.609985 118.066147 1450.660034 120.056953 1796.48999 130.314651 1383.880005 135.080765 9673.429688 137.05983 1921.859985 138.292511 1349.77002 144.664017 1333.780029 147.569321 1563.76001 179.070282 14297.05957 198.185394 2539.469971 206.339157 1727.609985 222.076035 45632.640625 222.097717 2276.75 246.9888 1257.25 256.988708 1339.709961 282.161407 1782.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016277595 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C12H20N2O4/c1-8(2)6-10(15)14-5-3-4-9(14)12(18)13-7-11(16)17/h8-9H,3-7H2,1-2H3,(H,13,18)(H,16,17)/t9-/m0/s1 INCHIAUX=ZUAZUJHVVRPDFY-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277595 SCANS=3408 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277597 PEPMASS=380.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H29N3O5/c1-13(23)11-17(24)21-16(12-14-7-3-2-4-8-14)18(25)22-15(19(26)27)9-5-6-10-20/h2-4,7-8,13,15-16,23H,5-6,9-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t13?,15-,16-/m0/s1 INCHIAUX=XEIMZWVYWIYZHJ-FMYDAXTQSA-N PUBMED=AP_218.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277597 SCANS=3409 51.659981 1355.670044 51.908989 1224.829956 52.23983 1570.709961 85.102242 1419.51001 89.060143 2218.75 92.553886 3100.320068 105.070396 2122.209961 112.07618 3793.97998 119.073303 3524.530029 119.659721 1595.47998 120.080887 4614.529785 129.102402 19840.589844 130.086227 1517.380005 134.096329 3021.879883 146.060028 54694.761719 151.452484 1721.790039 164.069733 1882.660034 172.479233 1638.02002 175.144272 6921.509766 178.086166 89233.09375 182.147675 1752.410034 190.098511 1688.530029 191.082825 2040.609985 201.022827 1494.099976 206.080536 3650.02002 232.075333 3406.469971 233.07933 5543.75 250.088196 2017.439941 251.089752 4258.660156 302.150085 4824.560059 334.176514 15614.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016277599 PEPMASS=243.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O4/c1-4-5-6-9(14)12-7(2)10(15)13-8(3)11(16)17/h5-8H,4H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/b6-5+/t7-,8-/m0/s1 INCHIAUX=JIJNWSWPHVHSRP-JBGJSGBSSA-N PUBMED=AP_218.mzML:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277599 SCANS=3410 55.055191 3055.090088 59.013882 1499.540039 67.640747 1011.919983 68.071327 1230.26001 69.034332 3015.23999 69.383698 1105.22998 70.065758 1533.130005 71.049812 2701.25 82.029472 2683.52002 82.065727 2437.340088 84.08152 4728.629883 84.996483 1217.310059 85.065361 11391.900391 88.039948 85272.976562 93.070877 1296.030029 96.0448 8883.240234 98.060631 16620.539062 98.497704 1314.27002 102.055389 3395.169922 108.081047 2092.01001 109.089447 1751.290039 110.096916 14814.969727 111.080719 1795.119995 114.055367 20581.380859 126.055573 1467.369995 128.070816 128149.671875 130.086411 188482.765625 136.075882 8921.549805 142.086517 4361.029785 143.081619 2835.540039 144.081055 2670.310059 154.085953 2753.889893 156.102264 1734.079956 164.054596 2029.949951 167.117416 2597.689941 168.101913 41238.988281 174.076004 9602.849609 179.081482 86291.359375 195.8965 1665.329956 211.107651 125163.203125 243.133865 207405.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016277600 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277600 SCANS=3411 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277601 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)18-12(20)7-6-11(17)15(22)19-14(9(2)3)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t10?,11-,14-/m0/s1 INCHIAUX=LTNFOUZXUJYNON-UCOFZHQHSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277601 SCANS=3412 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016277602 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)18-12(20)7-6-11(17)15(22)19-14(9(2)3)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t10?,11-,14-/m0/s1 INCHIAUX=LTNFOUZXUJYNON-UCOFZHQHSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277602 SCANS=3413 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277603 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-glutamine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-7(2)6-11(18)15-8(3)12(19)16-10(17)5-4-9(14)13(20)21/h7-9H,4-6,14H2,1-3H3,(H,15,18)(H,20,21)(H,16,17,19)/t8-,9-/m0/s1 INCHIAUX=ARJCFISVNJXOPD-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277603 SCANS=3414 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016277604 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12+,14-/m1/s1 INCHIAUX=LDJNPRVZSFUVRG-VFJKSUPXSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277604 SCANS=3415 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277605 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_glycine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-8(2)6-9(12(18)13-7-11(16)17)14-10(15)4-5-19-3/h8-9H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1 INCHIAUX=GMODACSAHCGYQN-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277605 SCANS=3416 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277606 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_glycine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-8(2)6-9(12(18)13-7-11(16)17)14-10(15)4-5-19-3/h8-9H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1 INCHIAUX=GMODACSAHCGYQN-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277606 SCANS=3417 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016277607 PEPMASS=307.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_glycine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)18-13(16(22)17-10-15(20)21)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=VODOHXVCTYJKQW-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277607 SCANS=3418 53.53447 1450.609985 57.316719 1199.27002 57.680759 1207.880005 59.709301 1612.76001 65.094307 1189.849976 70.065887 13333.740234 74.097427 1319.199951 98.096878 4676.959961 108.823608 1455.75 112.878983 1373.180054 114.055199 4903.939941 116.07103 1405.579956 121.065063 39485.140625 128.070724 3406.040039 130.193329 1250.810059 139.564743 1399.25 142.086395 80611.953125 146.081223 5850.870117 170.081558 2535.679932 171.616928 1361.969971 197.12764 2104.72998 220.132675 2040.170044 243.170349 13501.480469 261.122437 18207.289062 261.145172 1459.369995 307.165405 2801.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016277608 PEPMASS=307.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_glycine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)18-13(16(22)17-10-15(20)21)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=VODOHXVCTYJKQW-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277608 SCANS=3419 58.548309 1263.76001 70.581993 1434.01001 77.039909 1497.790039 79.054962 17175.789062 80.020393 1428.780029 91.054863 6813.220215 92.553047 2596.649902 95.049606 4023.379883 103.048523 2139.360107 103.054787 20535.880859 105.070374 93513.492188 107.049461 5074.25 107.08596 12705.69043 112.075943 1893.849976 115.054527 3204.610107 117.07 6240.259766 120.057381 20727.669922 121.064781 3318.399902 135.080582 133387.046875 137.059906 20528.769531 147.044052 21159.789062 154.471298 1466.280029 179.070251 114212.148438 196.096512 4506.799805 222.076096 4277.779785 268.057587 1557.550049 290.13858 264556.25 END IONS BEGIN IONS TITLE=CCMSLIB00016277609 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=KNCRWSJEUJUKEB-DRZSPHRISA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277609 SCANS=3420 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277610 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-valine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=KNCRWSJEUJUKEB-DRZSPHRISA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277610 SCANS=3421 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016277611 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-threonine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)13-6-10(17)14-11(8(3)15)12(18)19/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,11+/m1/s1 INCHIAUX=PPQPNSAYBPYHCR-VOXUXLNDSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277611 SCANS=3422 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277612 PEPMASS=473.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)29-22-17-19-24(29)27(32)30-23-18-20-25(30)28(33)34/h6-7,9-10,12-13,24-25H,2-5,8,11,14-23H2,1H3,(H,33,34)/b7-6-,10-9-,13-12-/t24-,25-/m0/s1 INCHIAUX=PDCXVDODHWZLGV-JTKWKKINSA-N PUBMED=AP_218.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277612 SCANS=3423 52.15519 1384.119995 58.441811 1576.880005 67.054787 2886.26001 81.070534 5045.950195 92.546837 3877.719971 93.070358 3175.570068 95.086037 5111.399902 102.221161 1488.52002 103.054787 2396.639893 105.070358 8312.410156 107.085907 3362.52002 109.101311 2609.050049 121.064751 5519.240234 121.101402 3012.370117 122.068237 3169.699951 123.070297 2025.339966 123.116158 1924.77002 135.080383 13237.129883 135.116898 2144.72998 137.05957 3494.350098 144.080978 7581.450195 144.289749 1840.140015 145.084244 3888.179932 173.262146 1622.939941 179.070145 35891.058594 180.451141 1905.310059 196.096985 25103.269531 222.075394 2025.97998 261.221191 4673.379883 297.05304 1677.619995 318.79129 1702.01001 334.200592 2412.919922 456.308685 2829.530029 473.34079 5612.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277613 PEPMASS=341.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=VJQPZZBQMWGXBM-STQMWFEESA-N PUBMED=AP_218.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277613 SCANS=3424 61.011532 19635.509766 66.613907 1367.869995 75.229134 1421.920044 90.891296 1530.589966 90.977226 1996.76001 102.867027 1412.949951 121.065033 41521.539062 128.070755 28367.890625 129.138931 1334.160034 131.428894 1473.640015 137.392746 1676.449951 138.091568 11796.519531 146.081177 2947.540039 173.091736 5698.629883 176.074066 41994.628906 247.106537 1980.310059 293.150421 10352.620117 293.594666 1606.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016277614 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-glutamine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-14(21)18-11(2)15(22)19-12(16(23)24)9-10-13(17)20/h11-12H,3-10H2,1-2H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=YNMKOEFSOUGOQM-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277614 SCANS=3425 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016277615 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-14(21)18-11(2)15(22)19-12(16(23)24)9-10-13(17)20/h11-12H,3-10H2,1-2H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=YNMKOEFSOUGOQM-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277615 SCANS=3426 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277616 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277616 SCANS=3427 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277617 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277617 SCANS=3428 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277618 PEPMASS=293.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C14H16N2O5/c1-9(17)13(20)16-11(14(21)15-8-12(18)19)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,15,21)(H,16,20)(H,18,19)/t11-/m0/s1 INCHIAUX=AUHQLQIVYUTNLE-NSHDSACASA-N PUBMED=AP_218.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277618 SCANS=3429 62.748951 1229.969971 65.315193 1203.5 69.845787 1197.619995 71.732674 1296.51001 74.980713 1492.319946 76.154556 1416.170044 90.977127 1439.52002 95.180702 1616.060059 100.707001 1336.680054 115.054718 12683.629883 115.524712 1378.23999 118.065567 5469.819824 127.476379 1535.560059 129.056992 1590.349976 130.065353 13366.44043 131.07309 22228.210938 133.052475 2164.899902 142.065353 7616.169922 143.072952 18292.419922 144.080658 4663.149902 144.619568 1556.5 145.052139 2258.830078 146.060349 7930.910156 146.096451 2357.100098 147.068787 1776.01001 156.080261 1719.670044 157.076035 33862.179688 157.690857 1527.219971 158.059662 2727.52002 159.067932 78295.617188 160.039246 1815.069946 160.075592 30747.650391 160.133179 4619.560059 160.634781 1463.180054 161.047287 1813.349976 162.092026 1856.819946 170.071564 1423.170044 172.062943 3675.469971 172.075821 1926.170044 173.0466 6804.080078 174.091293 27799.320312 176.070618 4269.859863 184.063248 2253.870117 185.070953 109719.421875 186.054993 14138.990234 189.102524 3629.800049 202.0737 33784.050781 203.081131 5857.27002 213.07663 4167.720215 217.097275 20819.480469 218.081161 261695.59375 226.733994 1642.75 229.060776 49279.230469 233.092285 1591.459961 246.843628 1710.719971 247.103302 1581.680054 247.181366 2124.530029 261.087036 104103.367188 265.190308 2276.679932 293.221741 9773.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016277619 PEPMASS=310.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C14H16N2O5/c1-9(17)13(20)16-11(14(21)15-8-12(18)19)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,15,21)(H,16,20)(H,18,19)/t11-/m0/s1 INCHIAUX=AUHQLQIVYUTNLE-NSHDSACASA-N PUBMED=AP_218.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277619 SCANS=3430 59.661369 1286.699951 60.012501 1192.150024 73.160652 1433.040039 91.054352 1599.180054 99.571243 1585.180054 99.700981 1341.569946 100.918327 1521.390015 108.855583 1282.890015 115.054352 4523.660156 116.391739 1317.530029 123.767342 1535.01001 130.065262 4182.27002 131.072784 6382.22998 142.065308 1669.469971 143.072861 4668.540039 144.080688 2220.790039 146.060379 3127.73999 157.076065 17362.130859 159.067749 32939.429688 160.075684 11713.5 162.091278 2025.920044 172.061768 1710.199951 173.047379 2828.48999 174.091446 16472.849609 176.070358 2340.830078 185.070953 49349.871094 186.054871 5779.040039 189.101593 2588.580078 202.073746 17229.919922 203.080475 2452.52002 213.077194 2754.0 214.469543 1373.699951 217.097336 10152.490234 218.081161 122434.84375 219.100571 1593.589966 229.060944 24390.779297 235.332474 1462.26001 261.086975 112145.476562 293.112976 3808.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016277620 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)20-14(21)7-6-12(18)16(23)19-13(17(24)25)8-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZRXOXLRJUMUZQS-SPOOISQMSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277620 SCANS=3431 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277621 PEPMASS=328.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-glutamine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H21N3O6/c1-2-3-4-5-11(19)16-10(8-18)13(21)17-12(20)7-6-9(15)14(22)23/h1,9-10,18H,3-8,15H2,(H,16,19)(H,22,23)(H,17,20,21)/t9-,10-/m0/s1 INCHIAUX=AZQOAKMDXOSNLS-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277621 SCANS=3432 50.755901 1378.400024 52.607239 1095.599976 55.965729 1131.939941 67.167793 1409.400024 74.535957 1215.939941 81.895302 1417.719971 93.070663 5617.109863 103.054901 2815.820068 107.603172 1353.430054 121.065063 68272.007812 124.044113 1522.880005 130.53093 1517.369995 136.597092 1394.22998 149.096802 2492.540039 150.85408 1290.72998 164.070526 31392.210938 164.083054 2687.52002 169.720337 1389.290039 180.139114 1597.400024 191.876083 1440.26001 192.102112 3163.040039 193.08551 7620.890137 208.061066 6175.549805 219.400009 1520.290039 222.076553 2167.669922 227.22171 2810.679932 236.067505 2781.22998 236.091583 59144.628906 268.117401 1627.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016277622 PEPMASS=243.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O4/c1-5-6(2)9(14)12-7(3)10(15)13-8(4)11(16)17/h5,7-8H,1-4H3,(H,12,14)(H,13,15)(H,16,17)/b6-5+/t7-,8-/m0/s1 INCHIAUX=PKEFBNYIIANZJD-JBGJSGBSSA-N PUBMED=AP_218.mzML:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277622 SCANS=3433 55.055191 3055.090088 59.013882 1499.540039 67.640747 1011.919983 68.071327 1230.26001 69.034332 3015.23999 69.383698 1105.22998 70.065758 1533.130005 71.049812 2701.25 82.029472 2683.52002 82.065727 2437.340088 84.08152 4728.629883 84.996483 1217.310059 85.065361 11391.900391 88.039948 85272.976562 93.070877 1296.030029 96.0448 8883.240234 98.060631 16620.539062 98.497704 1314.27002 102.055389 3395.169922 108.081047 2092.01001 109.089447 1751.290039 110.096916 14814.969727 111.080719 1795.119995 114.055367 20581.380859 126.055573 1467.369995 128.070816 128149.671875 130.086411 188482.765625 136.075882 8921.549805 142.086517 4361.029785 143.081619 2835.540039 144.081055 2670.310059 154.085953 2753.889893 156.102264 1734.079956 164.054596 2029.949951 167.117416 2597.689941 168.101913 41238.988281 174.076004 9602.849609 179.081482 86291.359375 195.8965 1665.329956 211.107651 125163.203125 243.133865 207405.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016277623 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-alanine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-SXNZSPLWSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277623 SCANS=3434 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277624 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-13(9-10(2)3)16(23)20-14(21)8-7-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=LZQYDUBKMOSUBM-SPOOISQMSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277624 SCANS=3435 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277625 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-glutamine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H23N3O5/c1-2-3-4-7-14(21)18-11(8-9-13(17)20)15(22)19-10-5-6-12(19)16(23)24/h1,11-12H,3-10H2,(H2,17,20)(H,18,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=YYXUIHOMNHTJLR-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277625 SCANS=3436 54.341831 1196.829956 54.940479 1204.589966 68.600327 1481.150024 90.64167 1679.719971 108.637154 1266.689941 121.365128 2127.310059 157.076828 3204.310059 159.068146 5073.330078 174.09198 2120.149902 185.070862 15229.830078 202.073959 3784.709961 203.080032 1438.130005 217.096939 3008.590088 218.081116 26178.890625 229.060806 5682.299805 261.087067 43819.390625 261.113464 2703.52002 293.117218 1753.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016277626 PEPMASS=575.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-alanine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(38)35-28(2)33(39)36-31(34(40)41)27-29-23-25-30(37)26-24-29/h23-26,28,31,37H,3-22,27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t28-,31-/m0/s1 INCHIAUX=UNMLNGQXAMCZMX-IZEXYCQBSA-N PUBMED=AP_218.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277626 SCANS=3437 64.672623 1541.800049 65.562469 1639.410034 69.712013 1768.359985 71.086243 2155.209961 75.321602 1678.859985 75.682343 1507.400024 86.09687 4212.299805 88.112732 43726.378906 93.070679 4884.299805 95.086029 4686.689941 102.808708 1921.160034 105.07019 4248.779785 107.085663 3954.949951 109.100708 2330.290039 119.085777 8186.910156 121.064819 2543.76001 121.101334 3117.949951 124.899597 1880.449951 131.08519 4399.629883 132.102142 20036.779297 133.101624 2815.290039 135.116623 4428.419922 143.085571 4157.240234 144.080597 4214.75 145.100845 5493.100098 155.085114 2725.22998 155.118149 3107.949951 157.100952 7729.410156 159.11673 6370.470215 161.095764 2548.429932 161.461533 2117.949951 163.11174 3128.0 168.614655 1849.890015 169.101212 11135.540039 171.081345 4729.390137 171.116272 16752.669922 173.133057 1972.689941 181.100769 3036.939941 183.116913 8090.870117 185.132584 8906.120117 187.110901 3754.300049 188.00795 1975.25 192.095963 2129.540039 195.11702 8116.919922 197.132507 11011.969727 201.126404 2065.580078 207.116287 2563.350098 209.132935 2937.570068 211.148254 8118.629883 213.126709 16752.070312 213.1642 2345.590088 215.141769 4473.370117 221.131973 3839.51001 223.149109 3361.350098 225.163818 6082.189941 227.142868 5758.810059 229.121994 5601.410156 231.138031 2591.0 237.164001 3565.780029 239.143494 7909.899902 241.157104 2342.689941 248.201584 3576.560059 249.164627 4706.77002 251.177246 2712.27002 253.157333 4925.27002 265.15918 3594.540039 265.869049 2647.600098 267.17453 4013.340088 277.195007 12135.799805 279.210083 21586.460938 293.22522 3802.100098 295.205109 2771.350098 295.237305 2642.780029 297.220642 7158.350098 303.21048 10872.69043 321.220825 70198.039062 339.231262 27878.449219 384.966858 2151.909912 408.326233 45987.699219 426.336212 166793.796875 444.345215 15121.120117 557.430115 10685.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016277627 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-12(7-8-14(18)21)16(23)20-13(17(24)25)9-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=FZQXEAISKSISNI-SPOOISQMSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277627 SCANS=3438 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277628 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)19-13(20)8-11(17)15(22)18-12(16(23)24)7-9(2)3/h9-12H,5-8,17H2,1-4H3,(H,18,22)(H,23,24)(H,19,20,21)/t10?,11-,12-/m0/s1 INCHIAUX=LVSXYPAYXFMTAS-RAMGSTBQSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277628 SCANS=3439 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277629 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-14(21)18-11(9-13(17)20)15(22)19-12(16(23)24)8-10(2)3/h10-12H,4-9H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=UNQJBYWOPXHRNT-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277629 SCANS=3440 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277630 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(18)6-4-5-9-19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRBGCQLTYHHSFI-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277630 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277630 SCANS=3441 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277631 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)20-13(2)16(22)19-12-9-8-10-14(18)17(23)24/h13-14H,3-12,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=LUMMNIMDSMUORY-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277631 SCANS=3442 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016277632 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277632 SCANS=3443 54.034199 1360.849976 57.56245 1206.170044 62.45652 1552.839966 66.216537 1282.150024 84.081467 2315.360107 86.097092 3039.399902 91.054832 12126.509766 103.054581 1455.300049 112.087059 2450.179932 119.049454 30377.980469 121.064957 3398.169922 123.044327 53572.230469 132.456726 1546.810059 136.075775 158957.984375 140.034653 2650.360107 147.044067 26160.359375 158.044708 4139.790039 165.054672 141635.484375 182.081223 131762.34375 232.989059 1977.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016277633 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_glycine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)14-11(8(3)15)12(19)13-6-10(17)18/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7?,8-,11+/m1/s1 INCHIAUX=SKYFYOGXMIAZDA-VOXUXLNDSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277633 SCANS=3444 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277634 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277634 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277634 SCANS=3445 69.143623 1301.689941 71.086243 3446.879883 89.060432 3127.52002 99.080963 2165.73999 102.055351 6256.5 105.505173 1540.72998 113.070686 1823.030029 114.410789 1517.410034 115.008003 1589.569946 130.086182 6818.370117 130.655823 1636.939941 133.086441 3637.530029 145.458618 1644.23999 155.118011 4336.72998 156.138138 3727.27002 171.340607 1542.829956 177.582184 1614.76001 198.123871 26976.619141 244.165543 10675.80957 290.207153 7193.069824 296.19696 20115.359375 342.238251 4988.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016277635 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277635 SCANS=3446 50.151241 1133.040039 57.859669 1499.170044 67.24482 1367.670044 71.086258 4839.720215 72.081429 5608.049805 85.785339 1401.089966 89.060204 3449.98999 98.059647 1385.680054 99.080704 1891.709961 102.05526 4551.890137 105.728783 2110.530029 112.087143 1756.75 113.071114 9633.650391 127.086601 4796.859863 130.086533 3469.280029 133.085785 3914.330078 145.061096 4129.75 155.11792 34548.230469 170.154099 7284.680176 172.143463 3305.709961 173.092285 6071.850098 185.091965 1695.609985 198.123688 70160.117188 227.13887 28571.050781 244.165421 29570.330078 293.473938 1717.650024 324.761475 1727.380005 342.238647 30180.789062 370.287292 2071.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016277636 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277636 SCANS=3447 52.123051 1655.25 52.532082 1288.339966 55.972092 1354.599976 59.992161 1624.280029 71.086189 1871.849976 75.90696 1424.51001 88.924667 1369.560059 89.060226 3142.840088 99.021248 1679.02002 99.080673 3385.610107 102.055489 8137.560059 113.071358 6535.859863 125.041267 1287.390015 127.907707 1329.829956 130.086365 5587.319824 133.085999 3055.560059 144.101532 1787.449951 155.117981 9912.179688 156.101334 2020.689941 156.138077 10975.5 175.02565 1499.670044 176.291245 1670.670044 189.102524 7634.509766 198.123657 69321.179688 244.165314 9500.490234 253.190231 2394.860107 273.158661 2763.810059 282.150269 1721.050049 287.17511 2690.199951 290.206665 2675.570068 296.196655 27497.230469 342.238281 6940.419922 368.548615 1653.439941 388.262939 1978.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016277637 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277637 SCANS=3448 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277638 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-isoleucine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(17(23)24)20-16(22)13(8-6-7-9-18)19-14(21)10-11(2)3/h11-13,15H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15-/m0/s1 INCHIAUX=QJKOYVFAJNZZED-YDHLFZDLSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277638 SCANS=3449 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016277639 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-alanine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)17-11(5-3-4-8-15)13(20)16-10(2)14(21)22/h10-11H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=QZTADQQLIIRRBO-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277639 SCANS=3450 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277640 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-8(2)11(17-12(19)9(3)18)13(20)16-10(14(21)22)6-4-5-7-15/h8,10-11H,4-7,15H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=JYDKNZZYTXQTPI-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277640 SCANS=3451 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277641 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-serine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-22-7-5-11(18)15-10(8-17)12(19)16-9(13(20)21)4-2-3-6-14/h9-10,17H,2-8,14H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+/m0/s1 INCHIAUX=SWLNRKGOUCKOLV-VHSXEESVSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277641 SCANS=3452 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016277642 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-lysine_L-valine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-8(2)11(14(21)22)17-13(20)10(6-4-5-7-15)16-12(19)9(3)18/h8,10-11H,4-7,15H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=JVSDLJFHCGTZJB-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277642 SCANS=3453 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277643 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_218.mzML:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277643 SCANS=3454 52.26334 1306.01001 55.028149 1245.390015 74.097168 2217.449951 79.05481 2140.199951 85.14061 1577.160034 90.055527 1879.699951 103.054779 1938.050049 105.070351 14668.5 107.049072 1419.25 107.085693 1695.349976 109.033348 1325.72998 115.768692 1346.130005 120.056976 3844.75 132.077332 1306.839966 135.080505 22101.609375 135.305634 1382.150024 137.059357 1864.969971 142.983719 1338.209961 144.080704 2323.820068 147.044281 3445.040039 153.779358 1366.48999 179.070175 26803.310547 179.720215 1442.530029 222.07605 83706.390625 225.018646 1371.209961 268.263306 5031.379883 304.78949 1706.829956 313.319885 1821.199951 330.887146 1447.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016277644 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-leucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-9(2)8-11(15(20)21)16-13(18)12-6-5-7-17(12)14(19)10(3)4/h9,11-12H,3,5-8H2,1-2,4H3,(H,16,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=MHWOFPLSBXJHGR-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277644 SCANS=3455 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277645 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)17-11(18)6-5-10(15)13(20)16-9(3)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,20)(H,21,22)(H,17,18,19)/t8?,9-,10-/m0/s1 INCHIAUX=VHIFACDBQFIAEL-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277645 SCANS=3456 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277646 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_218.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277646 SCANS=3457 59.547649 1742.589966 60.902721 1481.52002 65.039909 2074.100098 71.572418 1840.349976 77.039612 2798.850098 77.750237 1646.97998 79.05481 5670.839844 91.054642 12063.280273 92.547287 4405.660156 93.070503 22793.089844 94.081993 1914.550049 95.049797 7515.939941 103.054672 126147.460938 105.044693 2441.030029 107.049477 33706.621094 118.066612 2663.129883 120.08107 2798028.75 121.065224 2950.110107 128.006104 1905.469971 129.617691 1928.949951 131.049271 89068.273438 148.076233 2749.379883 149.059784 86608.523438 164.920593 4010.360107 166.086288 1669400.625 167.070633 3430.179932 176.760712 2202.790039 290.214752 2029.51001 295.075348 2699.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016277647 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_218.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277647 SCANS=3458 56.19236 1302.089966 63.691978 1220.51001 69.603203 1562.189941 70.508942 1383.560059 84.081596 1629.150024 106.058167 1558.25 117.632057 1521.959961 129.317093 1346.930054 160.074936 1779.630005 188.032425 3495.469971 188.068222 156873.078125 259.485291 1445.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016277648 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-9-13(19)17-11(14(20)21)6-4-5-7-15/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=QGWPBINYJBBEGP-DTIOYNMSSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277648 SCANS=3459 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277649 PEPMASS=566.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-tryptophan_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C34H51N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-32(38)36-30(33(39)37-24-19-22-31(37)34(40)41)25-27-26-35-29-21-18-17-20-28(27)29/h9-10,17-18,20-21,26,30-31,35H,2-8,11-16,19,22-25H2,1H3,(H,36,38)(H,40,41)/b10-9-/t30-,31-/m0/s1 INCHIAUX=OGOVGAORSWCYKI-GVOYRSELSA-N PUBMED=AP_218.mzML:scan:2702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277649 SCANS=3460 58.297909 1439.589966 62.096512 1471.98999 72.85199 1552.849976 73.529099 1737.52002 79.230049 1677.469971 143.237152 1994.650024 144.070236 3215.070068 144.080826 43452.378906 144.383575 1905.579956 161.107437 7650.5 171.11676 2250.209961 195.117264 2912.419922 211.147324 2419.429932 226.952209 3513.820068 277.195435 2205.389893 303.210114 2474.870117 321.221771 10042.700195 499.331146 7168.089844 517.342163 34548.429688 535.351562 16590.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016277650 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(20-14(21)10-11(2)3)16(22)19-9-7-6-8-13(18)17(23)24/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13+,15-/m1/s1 INCHIAUX=UBAXYPXWSXVRMJ-VNHYZAJKSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277650 SCANS=3461 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016277651 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-glutamine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H23N3O5/c1-2-3-4-7-14(21)19-10-5-6-12(19)15(22)18-11(16(23)24)8-9-13(17)20/h1,11-12H,3-10H2,(H2,17,20)(H,18,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=XKKXNPHNGDIYGW-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277651 SCANS=3462 54.341831 1196.829956 54.940479 1204.589966 68.600327 1481.150024 90.64167 1679.719971 108.637154 1266.689941 121.365128 2127.310059 157.076828 3204.310059 159.068146 5073.330078 174.09198 2120.149902 185.070862 15229.830078 202.073959 3784.709961 203.080032 1438.130005 217.096939 3008.590088 218.081116 26178.890625 229.060806 5682.299805 261.087067 43819.390625 261.113464 2703.52002 293.117218 1753.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016277652 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-isoleucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)16-11(4)14(19)17-13(15(20)21)10(3)6-2/h1,10-11,13H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=BPLBTPMUWRBXCS-GVXVVHGQSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277652 SCANS=3463 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277653 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-isoleucine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)16-11(4)14(19)17-13(15(20)21)10(3)6-2/h1,10-11,13H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=BPLBTPMUWRBXCS-GVXVVHGQSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277653 SCANS=3464 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016277654 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-alanine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-7(2)6-11(18)16-10(17)5-4-9(14)12(19)15-8(3)13(20)21/h7-9H,4-6,14H2,1-3H3,(H,15,19)(H,20,21)(H,16,17,18)/t8-,9-/m0/s1 INCHIAUX=WDAUFKZWWVZYEG-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277654 SCANS=3465 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016277655 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-13(21)8-7-12(18)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10?,11-,12-,15-/m0/s1 INCHIAUX=LTBGJFAVAINYNE-IMBDAFASSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277655 SCANS=3466 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277656 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-11(7-9(2)3)15(22)19-12(16(23)24)8-13(17)20/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,12-/m0/s1 INCHIAUX=JJCGJHGVMAYIND-RAMGSTBQSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277656 SCANS=3467 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277657 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-11(6-4-5-7-15)14(21)16-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=QHCZFHCOWUKHGU-DTIOYNMSSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277657 SCANS=3468 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277658 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(18)13-7-10(16)17)14-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m0/s1 INCHIAUX=QYBYCVBFIIIRSJ-KWQFWETISA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277658 SCANS=3469 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277659 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_glycine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(18)13-7-10(16)17)14-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m0/s1 INCHIAUX=QYBYCVBFIIIRSJ-KWQFWETISA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277659 SCANS=3470 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016277660 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277660 SCANS=3471 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016277661 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-serine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-22-7-5-11(18)15-9(4-2-3-6-14)12(19)16-10(8-17)13(20)21/h9-10,17H,2-8,14H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=BFFUPTHZCUHOMQ-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277661 SCANS=3472 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016277662 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277662 SCANS=3473 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277663 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-threonine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H22N2O5/c1-5-7-10(18)15-11(8(3)6-2)13(19)16-12(9(4)17)14(20)21/h8-9,11-12,17H,6H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,11-,12+/m1/s1 INCHIAUX=NYVPTPMPZUSANH-IQIPOGNMSA-N PUBMED=AP_218.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277663 SCANS=3474 59.17067 1143.339966 59.840618 1123.900024 92.547218 2415.72998 97.337563 1372.939941 105.070396 6804.609863 106.623268 1246.609985 118.066147 1450.660034 120.056953 1796.48999 130.314651 1383.880005 135.080765 9673.429688 137.05983 1921.859985 138.292511 1349.77002 144.664017 1333.780029 147.569321 1563.76001 179.070282 14297.05957 198.185394 2539.469971 206.339157 1727.609985 222.076035 45632.640625 222.097717 2276.75 246.9888 1257.25 256.988708 1339.709961 282.161407 1782.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016277664 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(19-13(21)8-9(2)3)15(22)18-11(16(23)24)6-7-12(17)20/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10-,11+,14-/m1/s1 INCHIAUX=GUNOTMBBDIEXJI-UHIISALHSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277664 SCANS=3475 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277665 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-isoleucine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CCOC)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(17)18)14-10(16)7-13-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,11-/m0/s1 INCHIAUX=GLKYQJUORHEXBQ-KWQFWETISA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277665 SCANS=3476 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277668 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-isoleucine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CCOC)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(17)18)14-10(16)7-13-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,11-/m0/s1 INCHIAUX=GLKYQJUORHEXBQ-KWQFWETISA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277668 SCANS=3477 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016277671 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12-,15-/m0/s1 INCHIAUX=RPOUVTNYHXCBFC-HUBLWGQQSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277671 SCANS=3478 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277674 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277674 SCANS=3479 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277676 PEPMASS=394.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H31N3O5/c1-13(2)11-18(25)22-10-4-3-5-16(21)19(26)23-17(20(27)28)12-14-6-8-15(24)9-7-14/h6-9,13,16-17,24H,3-5,10-12,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=JFXDLGXTMNXHCN-IRXDYDNUSA-N PUBMED=AP_218.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277676 SCANS=3480 51.349049 1464.650024 52.232521 1214.22998 58.732578 1353.609985 69.07077 1848.209961 77.756599 1353.920044 91.025482 1414.26001 101.656738 1465.319946 102.700287 1520.290039 103.05471 3434.340088 105.070763 1545.140015 109.709976 1652.560059 112.076332 3022.199951 119.073563 4953.089844 120.081047 55031.441406 129.102142 12412.980469 131.086365 2180.949951 146.060242 13820.870117 148.112152 18587.800781 148.122223 1860.339966 156.331802 1668.199951 158.118469 3076.370117 164.070633 2792.149902 172.512985 1902.359985 175.144257 14029.740234 175.947266 1609.329956 192.101852 114127.242188 220.097687 6140.930176 230.757492 1716.219971 302.151093 8107.279785 309.827698 1737.170044 333.69635 1753.310059 348.191254 12842.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016277678 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-serine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QVXAOZKLRSNPLA-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277678 SCANS=3481 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277680 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=ZLFGPDUQVVLHRX-QXEWZRGKSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277680 SCANS=3482 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016277682 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-12(7-9(2)3)15(22)19-13(20)8-11(17)16(23)24/h9-12H,5-8,17H2,1-4H3,(H,18,21)(H,23,24)(H,19,20,22)/t10?,11-,12-/m0/s1 INCHIAUX=HKEBCMXTOASGKE-RAMGSTBQSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277682 SCANS=3483 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277685 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-serine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=YUQSHZZRCJAQTK-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277685 SCANS=3484 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277687 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)21-16(14-15-9-6-4-7-10-15)19(24)22-13-8-11-17(22)20(25)26/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=AWAAJCHRQJIVRD-IRXDYDNUSA-N PUBMED=AP_218.mzML:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277687 SCANS=3485 50.986488 1255.319946 52.794449 1161.170044 53.532261 1164.810059 63.978821 1175.540039 88.740433 1538.829956 90.97728 17256.830078 91.05481 6294.939941 93.070419 9952.679688 93.785797 1628.599976 95.050179 1614.790039 100.955711 1485.290039 103.054688 17192.019531 105.070442 6810.220215 105.191277 1619.23999 119.073174 20770.349609 120.081062 233848.03125 121.065033 178563.984375 131.0858 11764.879883 138.080673 3150.52002 138.09137 62461.339844 146.06012 35816.660156 148.112106 80234.3125 160.825714 1606.670044 164.070465 13437.799805 179.45134 1592.099976 192.101883 334800.5625 220.095993 1977.390015 220.934341 16134.349609 288.922424 2731.75 311.138336 4715.029785 318.591431 1833.209961 357.179596 2131.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016277688 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277688 SCANS=3486 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277690 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-asparagine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-7(2)5-10(18)16-12(8(3)4)13(20)17-11(19)6-9(15)14(21)22/h7-9,12H,5-6,15H2,1-4H3,(H,16,18)(H,21,22)(H,17,19,20)/t9-,12-/m0/s1 INCHIAUX=JCVVGKISDFRXRP-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277690 SCANS=3487 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277693 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)16-9(3)13(20)17-11(18)6-5-10(15)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,19)(H,21,22)(H,17,18,20)/t8?,9-,10-/m0/s1 INCHIAUX=PTORRRPLAVCANT-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277693 SCANS=3488 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277695 PEPMASS=407.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-alanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C23H38N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)25-20(2)23(29)24-19-22(27)28/h7-8,10-11,13-14,20H,3-6,9,12,15-19H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)/b8-7-,11-10-,14-13-/t20-/m0/s1 INCHIAUX=SEDISLLKDCHDRH-ISXJGLDXSA-N PUBMED=AP_218.mzML:scan:2968 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277695 SCANS=3489 66.920517 1497.890015 69.070801 1843.5 71.086037 1355.290039 74.178329 1519.599976 79.054733 2749.459961 88.112556 1924.25 91.054817 2158.620117 92.554451 3823.870117 93.070427 3511.830078 95.060997 2686.72998 103.054626 2838.429932 105.070351 17676.759766 105.443916 1511.099976 107.085747 2676.370117 112.087273 3085.01001 120.057297 3053.110107 120.081017 4652.97998 121.06514 29227.419922 121.084221 2019.469971 135.080551 24763.429688 137.059875 4877.089844 147.044083 4437.759766 149.133041 3779.879883 166.549118 1622.040039 167.143814 1812.22998 179.070236 47074.429688 193.086151 6192.529785 196.096848 29576.570312 210.112213 5686.299805 222.075745 4059.719971 234.779236 1763.410034 278.139648 2211.76001 291.955353 1770.680054 292.155823 2892.48999 318.242706 5446.52002 334.199524 1797.040039 349.270386 1729.849976 362.23233 121361.617188 366.21344 3808.47998 366.281281 7728.370117 407.234863 3404.669922 407.333649 3296.73999 407.386139 3120.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016277697 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-alanine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(14-9(16)5-7(3)15)11(17)13-8(4)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=GIXWXSKASCQYCA-CFGJQEBVSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277697 SCANS=3490 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277699 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(14-9(16)5-7(3)15)11(17)13-8(4)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=GIXWXSKASCQYCA-CFGJQEBVSA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277699 SCANS=3491 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016277701 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=HAJPXGRMBKMAOZ-IPILIZDMSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277701 SCANS=3492 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016277703 PEPMASS=493.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-25(23-24(2)3)28(33)31-22-19-20-26(31)29(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,32)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SFIIAWFBEYXQQA-MRMKNCAQSA-N PUBMED=AP_218.mzML:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277703 SCANS=3493 64.369789 1400.26001 86.09697 2443.72998 88.112717 12154.240234 92.554527 6744.490234 105.070763 1628.560059 110.064636 1686.650024 129.255646 1731.660034 157.101059 3983.959961 169.100937 3918.399902 171.116882 7028.430176 177.477646 2012.089966 185.133148 4415.819824 195.116806 3269.550049 197.132767 6244.200195 213.127396 4986.709961 221.133881 3297.949951 223.147186 2948.080078 229.121414 3939.370117 237.162933 2955.679932 239.143463 2851.580078 247.568512 1918.869995 277.193176 3147.649902 279.210876 7047.620117 288.921875 1900.52002 297.222046 3996.159912 303.210999 4277.149902 321.220856 17781.859375 339.231628 8616.490234 393.665894 1934.920044 400.44696 2092.469971 408.324219 6144.560059 426.335846 19742.630859 444.346771 56821.5 462.357666 16589.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016277705 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=WZSCAQRLNGDNHH-AAEUAGOBSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277705 SCANS=3494 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277707 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=WZSCAQRLNGDNHH-AAEUAGOBSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277707 SCANS=3495 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016277709 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-13(10-11(2)3)16(23)20-12(17(24)25)8-9-14(18)21/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=GAEDXSZITYXEIF-STQMWFEESA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277709 SCANS=3496 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277711 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-proline (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)13(18)16-12(9(2)3)14(19)17-8-6-7-11(17)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=WVGCQKDWLJNOGG-AMYKANGRSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277711 SCANS=3497 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277713 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)13(18)16-12(9(2)3)14(19)17-8-6-7-11(17)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=WVGCQKDWLJNOGG-AMYKANGRSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277713 SCANS=3498 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016277715 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277715 SCANS=3499 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277717 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-asparagine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-4-7(2)5-11(18)15-8(3)12(19)16-9(13(20)21)6-10(14)17/h7-9H,4-6H2,1-3H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/t7?,8-,9-/m0/s1 INCHIAUX=XWYIAELQXSQOEP-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277717 SCANS=3500 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016277719 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-glutamine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-13(20)18-11(2)15(22)19-14(21)10-9-12(17)16(23)24/h11-12H,3-10,17H2,1-2H3,(H,18,20)(H,23,24)(H,19,21,22)/t11-,12-/m0/s1 INCHIAUX=CQJDRWMESPTJLU-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277719 SCANS=3501 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016277721 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-13(20)18-11(2)15(22)19-14(21)10-9-12(17)16(23)24/h11-12H,3-10,17H2,1-2H3,(H,18,20)(H,23,24)(H,19,21,22)/t11-,12-/m0/s1 INCHIAUX=CQJDRWMESPTJLU-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277721 SCANS=3502 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277723 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-asparagine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-7(2)5-11(19)17-12(8(3)4)13(20)16-9(14(21)22)6-10(15)18/h7-9,12H,5-6H2,1-4H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=XEXUIDBFSWTSPN-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277723 SCANS=3503 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277724 PEPMASS=407.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_glycine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H38N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)24-19-22(27)25-20(2)23(28)29/h7-8,10-11,13-14,20H,3-6,9,12,15-19H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/b8-7-,11-10-,14-13-/t20-/m0/s1 INCHIAUX=YAKYEJOBKOGZFF-ISXJGLDXSA-N PUBMED=AP_218.mzML:scan:2968 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277724 SCANS=3504 66.920517 1497.890015 69.070801 1843.5 71.086037 1355.290039 74.178329 1519.599976 79.054733 2749.459961 88.112556 1924.25 91.054817 2158.620117 92.554451 3823.870117 93.070427 3511.830078 95.060997 2686.72998 103.054626 2838.429932 105.070351 17676.759766 105.443916 1511.099976 107.085747 2676.370117 112.087273 3085.01001 120.057297 3053.110107 120.081017 4652.97998 121.06514 29227.419922 121.084221 2019.469971 135.080551 24763.429688 137.059875 4877.089844 147.044083 4437.759766 149.133041 3779.879883 166.549118 1622.040039 167.143814 1812.22998 179.070236 47074.429688 193.086151 6192.529785 196.096848 29576.570312 210.112213 5686.299805 222.075745 4059.719971 234.779236 1763.410034 278.139648 2211.76001 291.955353 1770.680054 292.155823 2892.48999 318.242706 5446.52002 334.199524 1797.040039 349.270386 1729.849976 362.23233 121361.617188 366.21344 3808.47998 366.281281 7728.370117 407.234863 3404.669922 407.333649 3296.73999 407.386139 3120.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016277726 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-alanine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277726 SCANS=3505 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277728 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-proline (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,18)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=MIAAKEAHUGKROO-OBGXAZDVSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277728 SCANS=3506 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277730 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,18)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=MIAAKEAHUGKROO-OBGXAZDVSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277730 SCANS=3507 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016277732 PEPMASS=380.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N3O5/c1-13(23)11-17(24)21-10-6-5-9-15(20)18(25)22-16(19(26)27)12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16,23H,5-6,9-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t13?,15-,16-/m0/s1 INCHIAUX=ZDILPASJHVAATP-FMYDAXTQSA-N PUBMED=AP_218.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277732 SCANS=3508 51.659981 1355.670044 51.908989 1224.829956 52.23983 1570.709961 85.102242 1419.51001 89.060143 2218.75 92.553886 3100.320068 105.070396 2122.209961 112.07618 3793.97998 119.073303 3524.530029 119.659721 1595.47998 120.080887 4614.529785 129.102402 19840.589844 130.086227 1517.380005 134.096329 3021.879883 146.060028 54694.761719 151.452484 1721.790039 164.069733 1882.660034 172.479233 1638.02002 175.144272 6921.509766 178.086166 89233.09375 182.147675 1752.410034 190.098511 1688.530029 191.082825 2040.609985 201.022827 1494.099976 206.080536 3650.02002 232.075333 3406.469971 233.07933 5543.75 250.088196 2017.439941 251.089752 4258.660156 302.150085 4824.560059 334.176514 15614.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016277734 PEPMASS=380.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N3O5/c1-27-12-10-17(23)22-16(13-14-7-3-2-4-8-14)18(24)21-11-6-5-9-15(20)19(25)26/h2-4,7-8,15-16H,5-6,9-13,20H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=VMYIONWOQINTIS-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277734 SCANS=3509 51.659981 1355.670044 51.908989 1224.829956 52.23983 1570.709961 85.102242 1419.51001 89.060143 2218.75 92.553886 3100.320068 105.070396 2122.209961 112.07618 3793.97998 119.073303 3524.530029 119.659721 1595.47998 120.080887 4614.529785 129.102402 19840.589844 130.086227 1517.380005 134.096329 3021.879883 146.060028 54694.761719 151.452484 1721.790039 164.069733 1882.660034 172.479233 1638.02002 175.144272 6921.509766 178.086166 89233.09375 182.147675 1752.410034 190.098511 1688.530029 191.082825 2040.609985 201.022827 1494.099976 206.080536 3650.02002 232.075333 3406.469971 233.07933 5543.75 250.088196 2017.439941 251.089752 4258.660156 302.150085 4824.560059 334.176514 15614.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016277737 PEPMASS=285.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-threonine_L-valine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C13H20N2O5/c1-5-6-9(17)14-11(8(4)16)12(18)15-10(7(2)3)13(19)20/h7-8,10-11,16H,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,10+,11+/m1/s1 INCHIAUX=QEMPYVHULFPJER-MIMYLULJSA-N PUBMED=AP_218.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277737 SCANS=3510 51.023979 14124.55957 58.692402 10516.910156 59.011009 21878.449219 59.01424 53315.300781 77.039146 27533.609375 79.054993 604268.125 80.664078 11874.620117 85.515282 12418.820312 91.054817 210101.5 92.062241 13283.389648 92.547836 16350.549805 93.070503 32461.320312 95.049591 108059.671875 103.054741 782336.75 105.070351 3624983.75 107.049538 243679.359375 107.078827 26111.849609 107.08596 425600.84375 109.065201 97165.96875 115.054626 147261.6875 117.057617 18285.919922 117.070297 177516.03125 118.065453 92127.851562 119.049133 22415.439453 119.060867 17723.210938 120.057297 880514.25 121.065086 160005.390625 131.060593 32476.490234 133.064987 134226.15625 134.036331 12089.580078 134.060898 13109.719727 135.080566 5739967.0 137.059799 707799.25 145.052887 18814.880859 146.060364 101195.007812 147.044128 802720.375 149.059952 51875.039062 150.091476 206428.546875 160.075836 133960.9375 163.062195 61028.730469 163.112244 14896.959961 164.07045 84874.789062 165.054779 46394.300781 169.429932 11975.830078 177.054779 49031.839844 178.086105 55714.261719 179.070297 6808026.5 193.050339 57002.898438 204.065567 231186.1875 205.04921 37134.890625 207.100555 12853.080078 222.076096 16442188.0 236.091415 28697.519531 240.086899 145261.171875 240.230316 17127.460938 268.117798 201864.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016277740 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-4-5-6-10-14(21)20-15(12(2)3)16(22)19-13(17(23)24)9-7-8-11-18/h12-13,15H,4-11,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=JQRZUYGXMSQNKD-ZFWWWQNUSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277740 SCANS=3511 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016277742 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277742 SCANS=3512 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277744 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_218.mzML:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277744 SCANS=3513 59.57119 1358.5 80.141319 1173.079956 80.658188 1197.400024 90.055656 2130.209961 91.05468 1764.969971 93.070503 5214.879883 103.054703 2667.780029 121.065079 68933.773438 144.080887 4765.370117 149.0961 3369.73999 164.070663 35604.910156 165.054184 1448.079956 192.102036 4043.550049 193.086227 9801.259766 208.060562 5072.459961 236.09166 67362.039062 268.263428 3724.370117 296.176178 3185.699951 313.321838 2807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016277745 PEPMASS=381.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C21H36N2O4/c1-4-5-6-7-8-9-10-11-14-18(24)23-15-12-13-17(23)20(25)22-19(16(2)3)21(26)27/h4,16-17,19H,1,5-15H2,2-3H3,(H,22,25)(H,26,27)/t17-,19-/m0/s1 INCHIAUX=GTTSMOHOAGLJFK-HKUYNNGSSA-N PUBMED=AP_218.mzML:scan:2937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277745 SCANS=3514 54.550228 1386.939941 57.070702 2027.660034 58.75148 1253.0 63.78088 1385.22998 69.045464 2432.02002 74.097389 1784.040039 82.29277 1602.459961 88.112694 1948.75 91.054741 1596.400024 93.070503 2823.929932 94.074417 1555.77002 95.086243 1402.109985 103.054581 2897.949951 105.237106 1520.650024 117.068367 1468.890015 121.065048 44217.859375 123.117706 1824.910034 132.345444 1487.800049 137.920715 1512.589966 138.091324 4370.680176 144.080872 1694.829956 144.261719 1603.609985 149.096054 2814.370117 193.086258 10544.959961 204.766754 1609.050049 209.629272 1899.910034 210.112686 12854.860352 212.367767 1598.900024 245.753326 1548.400024 264.194855 2449.280029 290.722504 1567.069946 292.227356 4710.540039 300.234802 1478.089966 307.280579 1939.079956 308.184937 6032.660156 336.216766 49239.761719 381.21579 4943.160156 381.315094 2210.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016277747 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_218.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277747 SCANS=3515 51.937611 1231.920044 53.53677 1350.780029 62.416279 1534.400024 77.805519 1560.599976 82.360268 1564.640015 84.081573 14657.389648 86.097008 9008.94043 91.054802 31193.810547 95.049667 17323.279297 103.054588 1565.0 107.049797 2680.469971 112.112846 1554.670044 118.065277 3431.320068 119.049377 74910.796875 121.065239 4479.509766 123.044258 120809.640625 129.139023 1762.97998 130.086349 4484.589844 136.075745 374867.125 137.059875 2076.449951 144.081024 2108.939941 147.044113 53855.789062 147.113342 2263.389893 160.075806 5834.72998 165.054672 341679.40625 172.075699 7604.390137 173.139572 2050.530029 176.035538 2044.199951 182.081192 337242.9375 186.022552 2845.149902 188.036636 3864.659912 189.101776 4097.72998 199.731506 2019.969971 200.071075 7521.120117 201.673157 1683.099976 204.032196 5595.439941 217.09787 2422.47998 232.025269 1827.640015 247.042633 2004.280029 289.120148 5964.859863 299.1073 2155.25 317.115479 22065.089844 323.418518 1832.599976 346.176392 9972.530273 363.201233 11805.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016277750 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(19)13-6-10(17)18)14-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7-,8?,11-/m1/s1 INCHIAUX=JIXHOAUQLHQARF-RBTFRQDQSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277750 SCANS=3516 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277752 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_glycine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(19)13-6-10(17)18)14-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7-,8?,11-/m1/s1 INCHIAUX=JIXHOAUQLHQARF-RBTFRQDQSA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277752 SCANS=3517 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016277754 PEPMASS=479.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-histidine_L-isoleucine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCCCCCCCCC(C)C)C(=O)O INCHI=InChI=1S/C26H46N4O4/c1-5-20(4)24(26(33)34)30-25(32)22(16-21-17-27-18-28-21)29-23(31)15-13-11-9-7-6-8-10-12-14-19(2)3/h17-20,22,24H,5-16H2,1-4H3,(H,27,28)(H,29,31)(H,30,32)(H,33,34)/t20-,22-,24-/m0/s1 INCHIAUX=XSRWCZNSMWRHCE-SSPYTLHUSA-N PUBMED=AP_218.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277754 SCANS=3518 50.022079 1482.550049 52.867168 1440.0 60.705742 1462.449951 64.637093 1198.780029 69.113113 1417.650024 70.399849 1421.140015 72.977829 1500.930054 77.372963 1471.430054 87.940781 1752.430054 95.060806 7591.910156 116.10759 2401.179932 119.221764 1574.619995 119.666496 1872.280029 135.080551 3511.189941 138.066223 33603.910156 155.118988 2455.040039 156.121002 1632.449951 179.070648 6184.720215 184.007523 1872.560059 184.108353 13143.740234 186.185089 11502.530273 196.097168 3088.800049 294.169708 9580.589844 335.238342 1912.219971 387.213928 3650.669922 433.316315 9730.570312 435.187012 13729.410156 479.359497 58015.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016277756 PEPMASS=477.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-proline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)29-22-17-19-24(29)27(32)30-23-18-20-25(30)28(33)34/h9-10,24-25H,2-8,11-23H2,1H3,(H,33,34)/b10-9-/t24-,25-/m0/s1 INCHIAUX=RAYBYVWKAXAFQX-PLKMIOEASA-N PUBMED=AP_218.mzML:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277756 SCANS=3519 51.790951 1518.050049 58.142189 1539.680054 84.081383 2555.139893 86.097107 58847.738281 92.553017 2663.139893 95.086121 2680.439941 102.809601 1775.109985 103.123398 18450.939453 109.101898 2401.340088 119.085999 2359.610107 123.080978 2448.860107 133.101746 2088.77002 143.085876 3798.01001 147.117279 3005.860107 157.101822 6466.930176 159.116776 2647.179932 169.101013 9268.849609 171.11705 8493.389648 173.133102 2113.330078 180.618469 2180.0 181.100204 2188.610107 183.117706 6086.299805 185.13298 5763.279785 195.116943 10700.330078 197.133118 6517.680176 199.147644 3023.110107 207.117157 3201.909912 209.133087 5090.25 211.147858 4672.879883 213.127075 12184.959961 215.143723 1914.280029 221.133774 3923.889893 223.148438 4514.740234 225.1642 3232.550049 227.142776 2319.080078 229.123108 6744.459961 229.160141 2403.97998 235.148727 3846.300049 237.16362 2780.550049 239.143784 5855.839844 247.14827 2833.310059 251.180038 2803.780029 265.15683 2733.719971 267.175415 2061.939941 277.194946 9557.070312 279.175842 4965.720215 279.211334 12804.990234 293.226685 2315.429932 297.221893 8293.839844 303.208801 9369.700195 321.220642 22574.449219 339.232025 7290.700195 345.847565 2041.890015 406.31308 2408.689941 423.337097 7493.830078 441.347198 20854.210938 442.332275 3701.139893 459.358093 101220.460938 477.368774 281301.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016277758 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277758 SCANS=3520 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016277760 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277760 SCANS=3521 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277762 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C16H31N3O4/c1-10(2)9-13(20)19-14(11(3)4)15(21)18-12(16(22)23)7-5-6-8-17/h10-12,14H,5-9,17H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=AQBFWPYKHQDJIU-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277762 SCANS=3522 50.50539 1072.119995 64.902229 1334.73999 69.070717 8955.089844 75.196533 1281.290039 83.086113 5471.140137 84.081497 1926.160034 86.096947 2273.300049 90.977119 2261.149902 93.070183 1919.0 95.085983 1802.01001 98.060417 5135.160156 100.313766 1712.130005 102.055344 2094.189941 110.096703 3896.290039 111.080849 4978.140137 112.068398 1902.630005 112.076103 36874.609375 124.112099 2710.709961 125.096519 2288.610107 125.134148 1360.01001 129.102188 17697.859375 130.086456 2409.179932 135.080673 1720.630005 138.091537 1369.939941 139.074997 8786.620117 144.101715 4595.490234 153.090271 1976.670044 156.102249 10668.0 157.085297 1636.910034 158.117416 8859.099609 161.128738 2068.560059 170.117783 10089.75 174.112473 2014.810059 175.143402 3013.5 188.142609 2553.689941 218.458893 1492.079956 223.180588 2074.429932 239.175079 3347.689941 267.17041 43574.910156 276.108429 1462.400024 281.186035 21586.789062 284.196472 35226.570312 298.212311 23471.109375 313.211395 6053.569824 330.12384 1634.619995 330.238434 2246.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016277764 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-alanine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277764 SCANS=3523 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277766 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=YXDKJVKTKKYNEP-HUBLWGQQSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277766 SCANS=3524 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277768 PEPMASS=463.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H46N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(30)28-23(4)26(31)29-25(27(32)33)22(3)6-2/h10-11,13-14,16-17,22-23,25H,5-9,12,15,18-21H2,1-4H3,(H,28,30)(H,29,31)(H,32,33)/b11-10-,14-13-,17-16-/t22-,23-,25-/m0/s1 INCHIAUX=RKJFHLORDBTTQT-MRRCIYLYSA-N PUBMED=AP_218.mzML:scan:3114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277768 SCANS=3525 52.344349 1640.02002 55.055119 5469.540039 57.07069 2768.129883 61.50808 1828.380005 69.070618 9083.5 71.086349 2807.310059 79.054932 4447.660156 81.070457 8246.089844 83.086113 8700.070312 91.054901 9074.959961 91.398293 1998.349976 92.554337 4256.629883 93.070457 28231.619141 95.049629 6419.580078 95.060982 3535.22998 95.086014 9805.879883 96.498756 2157.409912 97.065163 2126.340088 97.101669 6585.839844 100.034737 2440.300049 103.054741 15952.790039 105.07019 3985.830078 109.101479 5030.919922 111.080917 2999.780029 111.1166 2362.290039 120.626472 2322.290039 121.065041 442621.625 121.101013 6514.790039 123.116837 2565.840088 135.117416 5480.22998 135.66893 2317.159912 138.091309 28240.720703 149.096085 26562.029297 164.070602 9386.120117 165.054504 6851.049805 179.07045 9678.580078 182.081009 5758.910156 193.085999 115903.84375 196.097595 2574.080078 210.112396 101734.40625 219.210876 3228.419922 228.122314 3024.649902 236.092346 3644.560059 237.222137 2457.22998 241.376678 2628.469971 262.492493 2223.76001 292.153595 3767.689941 306.170563 3695.48999 361.325897 12982.370117 374.305084 20452.759766 382.889832 2491.030029 402.336273 37353.269531 418.295593 22671.099609 420.310944 9884.669922 422.343597 8382.570312 443.777771 2362.659912 446.326324 440690.1875 463.339355 12871.55957 463.447235 5262.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016277770 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-alanine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-13(20)19-14(21)10-9-12(17)15(22)18-11(2)16(23)24/h11-12H,3-10,17H2,1-2H3,(H,18,22)(H,23,24)(H,19,20,21)/t11-,12-/m0/s1 INCHIAUX=MKVOLACQTZCWCT-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277770 SCANS=3526 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016277771 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-alanine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-13(20)19-14(21)10-9-12(17)15(22)18-11(2)16(23)24/h11-12H,3-10,17H2,1-2H3,(H,18,22)(H,23,24)(H,19,20,21)/t11-,12-/m0/s1 INCHIAUX=MKVOLACQTZCWCT-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277771 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277771 SCANS=3527 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277773 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-alanine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-3-4-5-6-10(17)16-11(18)7-9(14)12(19)15-8(2)13(20)21/h8-9H,3-7,14H2,1-2H3,(H,15,19)(H,20,21)(H,16,17,18)/t8-,9-/m0/s1 INCHIAUX=VFYRWOVMSZQOKV-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277773 SCANS=3528 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016277775 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-8(3)16/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KPGBFTSLWDTNOM-ABRBJEARSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277775 SCANS=3529 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016277777 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C12H20N2O4/c1-4-5-6-9(15)14-11(8(2)3)12(18)13-7-10(16)17/h5-6,8,11H,4,7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/b6-5+/t11-/m0/s1 INCHIAUX=FFAKQPGONLAKAA-QRGHLMKCSA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277777 SCANS=3530 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277780 PEPMASS=311.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H22N2O5/c1-10(18)6-7-13(19)16-8-2-4-11(16)14(20)17-9-3-5-12(17)15(21)22/h11-12H,2-9H2,1H3,(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VIUOFHJNLOODQY-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277780 SCANS=3531 70.758469 1328.560059 80.124184 1278.560059 92.553741 2120.77002 105.070663 3296.570068 135.044128 7456.620117 135.08107 3537.889893 141.312408 1677.189941 145.560318 1440.339966 146.701385 1535.219971 161.096176 6583.649902 179.070206 9575.30957 222.07576 16538.519531 245.020493 1462.420044 280.152924 2598.570068 287.617706 1511.709961 311.166901 3172.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016277782 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-8(2)11(17-12(19)9(3)18)13(20)16-7-5-4-6-10(15)14(21)22/h8,10-11H,4-7,15H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=VNWZEGCHXFRCKY-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277782 SCANS=3532 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277784 PEPMASS=334.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-threonine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-9(18)12(17-11(19)6-8-23-2)13(20)16-10(14(21)22)5-3-4-7-15/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=BBCUHVGCCKENJF-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277784 SCANS=3533 55.055191 10779.650391 56.01413 1708.449951 58.935188 1411.819946 67.082848 1326.280029 70.065727 2402.179932 74.024437 3830.780029 74.680237 1313.530029 76.294617 1394.400024 84.081078 2894.080078 88.039909 18521.539062 92.54702 2015.48999 96.126579 1690.839966 98.060547 166643.25 102.055351 14735.230469 113.071114 13040.740234 114.055351 3396.379883 116.070877 24979.679688 127.086433 1924.560059 128.071075 2453.840088 130.086319 20336.359375 142.085922 1899.97998 144.101288 2884.800049 153.101959 5262.47998 155.118164 11442.75 159.112808 5477.490234 180.113678 2667.909912 181.097443 1620.560059 198.123627 31906.039062 212.139603 6859.009766 213.123138 20688.630859 224.102814 69109.757812 242.113266 18692.449219 243.133041 1806.0 256.128998 165428.578125 270.144775 72759.117188 271.164825 3268.51001 288.155762 3409.77002 302.170471 4782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016277786 PEPMASS=351.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-threonine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-9(18)12(17-11(19)6-8-23-2)13(20)16-10(14(21)22)5-3-4-7-15/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=BBCUHVGCCKENJF-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277786 SCANS=3534 55.05513 15161.519531 55.073921 1400.060059 56.01429 1408.790039 70.065941 2646.219971 74.024246 2941.100098 74.969582 1703.310059 84.081398 3918.649902 88.03994 25683.769531 88.757423 1721.630005 92.853157 1473.339966 98.060562 251079.03125 102.055397 23066.300781 105.070732 1750.290039 113.071426 16885.630859 114.055443 5267.77002 116.070976 31733.880859 128.070831 2858.149902 130.086472 31881.669922 144.102295 5140.790039 148.047379 1807.27002 153.102219 3504.209961 155.117722 18741.769531 159.112732 7151.52002 179.070496 6117.279785 180.113297 3557.25 181.096573 2458.040039 195.216919 1634.800049 198.123672 52087.871094 199.107086 1841.319946 206.092789 2080.429932 212.139313 14323.69043 213.123306 29215.810547 224.102768 131707.890625 226.15712 2369.820068 227.139069 2392.050049 242.113449 26268.269531 256.128998 448173.59375 259.318085 1986.329956 270.144714 154497.65625 288.155182 46235.199219 302.170837 43850.789062 334.196564 6036.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016277788 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_218.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277788 SCANS=3535 51.937611 1231.920044 53.53677 1350.780029 62.416279 1534.400024 77.805519 1560.599976 82.360268 1564.640015 84.081573 14657.389648 86.097008 9008.94043 91.054802 31193.810547 95.049667 17323.279297 103.054588 1565.0 107.049797 2680.469971 112.112846 1554.670044 118.065277 3431.320068 119.049377 74910.796875 121.065239 4479.509766 123.044258 120809.640625 129.139023 1762.97998 130.086349 4484.589844 136.075745 374867.125 137.059875 2076.449951 144.081024 2108.939941 147.044113 53855.789062 147.113342 2263.389893 160.075806 5834.72998 165.054672 341679.40625 172.075699 7604.390137 173.139572 2050.530029 176.035538 2044.199951 182.081192 337242.9375 186.022552 2845.149902 188.036636 3864.659912 189.101776 4097.72998 199.731506 2019.969971 200.071075 7521.120117 201.673157 1683.099976 204.032196 5595.439941 217.09787 2422.47998 232.025269 1827.640015 247.042633 2004.280029 289.120148 5964.859863 299.1073 2155.25 317.115479 22065.089844 323.418518 1832.599976 346.176392 9972.530273 363.201233 11805.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016277790 PEPMASS=353.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277790 SCANS=3536 53.039669 2898.629883 57.070808 124410.0625 63.850399 2682.780029 67.055038 16417.910156 68.400993 2659.51001 78.948311 2824.929932 83.007004 2732.26001 86.097221 7679.419922 88.076263 4300.430176 91.054749 93389.242188 93.070427 233846.1875 95.049767 47424.578125 103.054649 163906.40625 105.044868 12204.950195 105.070213 13035.099609 109.101677 41420.210938 120.05645 4766.080078 120.080963 14267.44043 121.065048 3611236.5 122.096161 3418.110107 127.111961 96239.84375 136.075958 3985.870117 138.091385 360858.375 144.080658 16708.910156 144.138412 36319.828125 149.096161 186618.515625 164.070679 4170.359863 165.054718 34098.160156 166.122406 7859.930176 170.153976 28610.650391 172.1698 23019.240234 182.081085 61376.238281 187.180344 5633.169922 193.085953 768318.6875 201.196213 6031.910156 210.112381 835868.0 228.122879 10853.790039 238.215652 7626.879883 255.242249 10775.19043 262.144287 8579.75 264.167023 7228.319824 264.195648 178834.59375 292.226837 433901.6875 308.185364 328964.9375 336.216644 2671647.5 353.13623 3763.620117 353.227814 3995.929932 353.267639 8522.889648 353.312469 6304.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016277792 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277792 SCANS=3537 66.480927 1368.23999 71.086304 7995.549805 77.995201 1208.969971 80.948883 2384.23999 83.697807 1355.140015 90.97744 2904.120117 93.07048 4061.75 99.081749 2107.870117 100.27327 1658.290039 108.8526 1653.449951 121.065033 73582.226562 138.091415 7448.189941 149.096451 2975.48999 182.081711 1686.369995 193.086166 17870.890625 199.669632 1519.819946 210.112534 22452.519531 224.694855 1596.349976 236.165283 4229.080078 240.502594 1505.310059 264.196503 7107.600098 280.154297 7422.02002 308.185394 81475.578125 353.228394 7919.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016277794 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277794 SCANS=3538 56.386311 1318.310059 65.222008 1628.670044 69.130966 1509.369995 71.086327 9104.200195 71.836067 1755.180054 80.525017 1472.280029 80.948502 2619.179932 83.291039 1368.579956 90.977364 1889.150024 91.054916 8222.379883 92.554611 2154.139893 93.070396 18744.990234 95.049629 2957.050049 97.232162 1417.849976 99.081062 12582.5 103.054619 10832.879883 116.107262 2060.199951 121.065002 326507.75 122.893356 1592.98999 137.623154 1609.569946 138.091446 30986.279297 144.138657 3216.530029 149.096191 16591.380859 158.963806 1927.109985 159.926285 1600.930054 165.054352 2408.070068 182.080627 8804.900391 193.085876 87591.34375 195.601959 1718.939941 205.418839 1839.02002 210.112335 94384.953125 226.323853 1985.609985 228.124054 2093.77002 228.203659 1785.900024 236.164612 18223.839844 264.195831 44518.289062 266.08139 1798.619995 280.154297 33661.859375 299.717499 1792.72998 308.185364 298211.28125 325.323883 1612.569946 353.229065 12014.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016277796 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_218.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277796 SCANS=3539 51.023949 16961.210938 53.039551 23553.800781 55.018841 12733.19043 61.382469 11264.099609 65.039688 27922.640625 77.039169 77533.210938 79.054863 14646.299805 88.080276 13758.870117 89.833839 13303.919922 91.054787 798503.875 92.554253 19303.410156 93.070457 1939197.75 95.04969 282130.96875 103.054672 1207946.0 103.061996 13240.740234 105.044617 83647.367188 105.070236 46791.539062 107.04953 37197.691406 118.065292 32031.480469 119.049423 143783.3125 120.056976 25959.580078 121.065079 28329920.0 135.043701 119732.359375 136.076202 31952.439453 146.060074 527549.8125 146.071091 31940.640625 147.044281 111401.070312 147.080078 22304.789062 149.096176 1569520.125 163.063049 65042.410156 163.075775 22226.470703 164.070557 12060087.0 165.054611 628089.25 174.064819 17431.710938 174.091492 48899.121094 192.08342 23660.009766 192.101837 1078257.125 193.085968 3448787.5 208.060471 2179786.0 218.078918 14461.480469 226.071213 106754.703125 236.09169 20462312.0 238.142456 37221.160156 254.101959 82304.632812 282.133514 410307.4375 286.719788 19016.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016277798 PEPMASS=271.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-proline (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O5/c1-7(2)10(16)13-8(6-15)11(17)14-5-3-4-9(14)12(18)19/h8-9,15H,1,3-6H2,2H3,(H,13,16)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=SYLJNADSZCVMMG-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277798 SCANS=3540 50.715919 1079.439941 54.353958 1144.910034 69.027222 1196.680054 79.054863 4951.549805 79.680939 1420.589966 81.801819 1173.0 90.348053 1195.48999 98.662888 1518.930054 103.054733 5661.890137 105.063904 2490.409912 105.070389 31483.189453 107.049782 2627.560059 107.085678 3139.070068 120.057381 7082.810059 133.064728 1821.72998 135.080612 50843.25 137.059799 4570.359863 144.080856 16951.199219 145.084503 25468.769531 147.044067 6130.419922 149.79245 1735.810059 160.075912 1908.73999 170.154175 5104.339844 179.070251 58176.941406 204.065445 2553.840088 222.07608 151957.328125 230.138275 2041.27002 240.08757 2311.669922 240.232208 3030.070068 254.102173 1948.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016277800 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-serine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-22-7-5-11(18)16-10(8-17)12(19)15-6-3-2-4-9(14)13(20)21/h9-10,17H,2-8,14H2,1H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=YUNCSAYVABSCCD-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277800 SCANS=3541 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016277802 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-8-12(4)15(21)20-14(11(2)3)16(22)19-13(17(23)24)9-6-7-10-18/h11-14H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=XJMHQEGFVLARDC-TTZKSVMKSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277802 SCANS=3542 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016277803 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)15-6-4-3-5-10(14)13(20)16-8-12(18)19/h9-10H,3-8,14H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)/t10-/m0/s1 INCHIAUX=KFQRPDJYOZJLIM-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277803 SCANS=3543 55.055069 1648.0 55.956989 1133.420044 58.83173 1261.790039 67.076424 1158.290039 69.070709 3286.620117 94.936119 1275.48999 98.060608 5772.790039 102.05542 1534.22998 112.07592 11044.599609 115.087097 1577.23999 116.070663 2913.169922 128.107101 1622.73999 129.102417 32635.130859 144.081009 7681.47998 144.102295 3722.659912 145.097412 1824.579956 161.127899 1341.140015 166.565063 1134.670044 168.112823 7185.759766 193.780365 1380.800049 197.128403 4667.5 211.144089 108834.320312 220.808594 1310.199951 228.002029 1512.540039 242.150177 28623.410156 243.116714 1484.089966 243.1707 8815.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016277805 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)15-6-4-3-5-10(14)13(20)16-8-12(18)19/h9-10H,3-8,14H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)/t10-/m0/s1 INCHIAUX=KFQRPDJYOZJLIM-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277805 SCANS=3544 53.73373 1162.709961 58.066059 6896.990234 58.406071 1228.430054 59.01387 1552.369995 60.553089 1201.719971 66.37587 1633.22998 70.065933 26536.810547 71.453644 1151.349976 72.081467 8460.849609 74.024521 7038.029785 82.065742 2255.040039 84.08152 16847.199219 88.039963 27798.230469 90.042969 1458.02002 96.044792 1867.859985 98.060478 4338.759766 98.096931 21946.779297 100.112968 2617.51001 102.049042 2556.27002 102.055443 43851.949219 110.096771 12680.679688 112.112137 1700.930054 114.05542 7649.410156 116.070953 80200.25 120.918983 1394.810059 127.086983 2783.48999 128.07074 86442.828125 130.086411 64010.46875 141.102158 2927.840088 142.086334 93221.109375 144.101959 61318.871094 144.113525 1875.420044 145.097183 1457.410034 147.113022 2912.639893 153.102386 8654.80957 159.112534 2445.639893 161.128296 2957.77002 173.12854 90287.046875 185.128494 12652.820312 187.144089 138714.9375 193.00502 1527.869995 199.107941 1935.369995 199.143997 16503.279297 200.148087 3120.340088 210.123978 2475.139893 213.122162 1689.189941 213.159454 4844.77002 242.149033 6305.799805 245.149811 2508.159912 256.165009 4383.189941 271.220276 2722.389893 288.191711 139031.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016277808 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)16-9(3)13(20)17-10(14(21)22)6-7-11(15)18/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=GUCRRRQOAYAIAX-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277808 SCANS=3545 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277810 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-isoleucine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(17(23)24)20-16(22)13(18)8-6-7-9-19-14(21)10-11(2)3/h11-13,15H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15-/m0/s1 INCHIAUX=PYFPFNGHJOGGFQ-YDHLFZDLSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277810 SCANS=3546 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016277812 PEPMASS=271.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H18N2O5/c1-7(2)11(17)14-5-3-4-9(14)10(16)13-8(6-15)12(18)19/h8-9,15H,1,3-6H2,2H3,(H,13,16)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=CNARVNFWSDMGDL-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277812 SCANS=3547 50.715919 1079.439941 54.353958 1144.910034 69.027222 1196.680054 79.054863 4951.549805 79.680939 1420.589966 81.801819 1173.0 90.348053 1195.48999 98.662888 1518.930054 103.054733 5661.890137 105.063904 2490.409912 105.070389 31483.189453 107.049782 2627.560059 107.085678 3139.070068 120.057381 7082.810059 133.064728 1821.72998 135.080612 50843.25 137.059799 4570.359863 144.080856 16951.199219 145.084503 25468.769531 147.044067 6130.419922 149.79245 1735.810059 160.075912 1908.73999 170.154175 5104.339844 179.070251 58176.941406 204.065445 2553.840088 222.07608 151957.328125 230.138275 2041.27002 240.08757 2311.669922 240.232208 3030.070068 254.102173 1948.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016277814 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11+,13-/m1/s1 INCHIAUX=VUYWGCKJUNIHEM-NTZNESFSSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277814 SCANS=3548 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277816 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11+,13-/m1/s1 INCHIAUX=VUYWGCKJUNIHEM-NTZNESFSSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277816 SCANS=3549 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016277818 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_218.mzML:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277818 SCANS=3550 59.57119 1358.5 80.141319 1173.079956 80.658188 1197.400024 90.055656 2130.209961 91.05468 1764.969971 93.070503 5214.879883 103.054703 2667.780029 121.065079 68933.773438 144.080887 4765.370117 149.0961 3369.73999 164.070663 35604.910156 165.054184 1448.079956 192.102036 4043.550049 193.086227 9801.259766 208.060562 5072.459961 236.09166 67362.039062 268.263428 3724.370117 296.176178 3185.699951 313.321838 2807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016277820 PEPMASS=535.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-serine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-2-3-4-14-19-25(34)20-15-9-7-5-6-8-10-16-21-28(35)31-27(23-33)29(36)32-26(30(37)38)22-24-17-12-11-13-18-24/h11-13,17-18,25-27,33-34H,2-10,14-16,19-23H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t25?,26-,27-/m0/s1 INCHIAUX=VOEYHDIQJYBJPO-DCYPJBMNSA-N PUBMED=AP_218.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277820 SCANS=3551 53.33886 1383.719971 56.599178 1398.72998 58.377781 1784.72998 69.070686 4221.930176 76.637222 1774.959961 80.52507 1790.199951 81.070419 2086.72998 86.09684 2346.98999 88.039917 11342.700195 91.054802 2454.909912 93.070503 4083.919922 95.085907 5923.410156 105.070107 3235.060059 107.086456 2341.209961 107.568916 1994.880005 112.075996 9055.200195 119.085869 3656.810059 121.065292 2568.459961 127.086746 2208.320068 129.102402 35751.070312 131.085602 3155.23999 133.101288 3485.969971 135.117142 2099.469971 143.085403 6128.930176 144.102188 10336.419922 145.101089 3141.540039 155.085251 4480.100098 157.101456 7975.700195 159.117035 5326.870117 161.128555 43561.339844 169.101105 12116.299805 171.0802 4514.470215 171.116699 19644.820312 173.13298 2026.52002 181.100586 3315.790039 183.116989 7092.669922 185.095795 5110.100098 185.132217 9684.150391 195.11734 14483.709961 197.132172 12346.0 199.148361 2708.639893 209.132385 5456.299805 211.147827 5756.459961 213.127106 15307.389648 215.143341 3645.149902 221.132004 5524.240234 223.147888 7020.370117 225.163467 3092.189941 227.14241 3797.689941 229.121857 11982.110352 235.147919 4800.149902 237.162949 2613.590088 239.143814 9588.209961 247.149399 4197.870117 251.177765 3308.350098 253.157928 5157.47998 262.923431 2819.080078 265.158813 3026.379883 267.173737 3048.48999 277.194824 13992.459961 279.178101 3611.75 279.210632 14817.839844 293.22757 2334.360107 297.221039 7624.200195 303.21109 7874.120117 321.221283 58316.550781 339.231476 17994.400391 357.244385 2679.370117 441.345886 14147.69043 449.315735 17011.890625 459.35849 10707.959961 467.327515 35966.289062 481.338776 4032.570068 485.33786 59905.011719 499.352295 13181.679688 503.344696 4101.100098 517.36377 49139.410156 535.374695 11366.25 545.178406 2097.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016277823 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-asparagine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-4-5-7(2)11(18)15-8(3)12(19)16-9(13(20)21)6-10(14)17/h7-9H,4-6H2,1-3H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/t7?,8-,9-/m0/s1 INCHIAUX=JHKSXWNPVUNSJJ-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277823 SCANS=3552 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016277825 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(13(19)20)15-12(18)9(4)14-11(17)6-8(3)16/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=XQWSGEUXTVWRCL-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277825 SCANS=3553 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016277827 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277827 SCANS=3554 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277829 PEPMASS=479.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-isoleucine_L-histidine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H46N4O4/c1-5-20(4)24(25(32)29-22(26(33)34)16-21-17-27-18-28-21)30-23(31)15-13-11-9-7-6-8-10-12-14-19(2)3/h17-20,22,24H,5-16H2,1-4H3,(H,27,28)(H,29,32)(H,30,31)(H,33,34)/t20-,22-,24-/m0/s1 INCHIAUX=MPMVNYNOZPSASK-SSPYTLHUSA-N PUBMED=AP_218.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277829 SCANS=3555 50.022079 1482.550049 52.867168 1440.0 60.705742 1462.449951 64.637093 1198.780029 69.113113 1417.650024 70.399849 1421.140015 72.977829 1500.930054 77.372963 1471.430054 87.940781 1752.430054 95.060806 7591.910156 116.10759 2401.179932 119.221764 1574.619995 119.666496 1872.280029 135.080551 3511.189941 138.066223 33603.910156 155.118988 2455.040039 156.121002 1632.449951 179.070648 6184.720215 184.007523 1872.560059 184.108353 13143.740234 186.185089 11502.530273 196.097168 3088.800049 294.169708 9580.589844 335.238342 1912.219971 387.213928 3650.669922 433.316315 9730.570312 435.187012 13729.410156 479.359497 58015.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016277831 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277831 SCANS=3556 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277833 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_218.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277833 SCANS=3557 51.937611 1231.920044 53.53677 1350.780029 62.416279 1534.400024 77.805519 1560.599976 82.360268 1564.640015 84.081573 14657.389648 86.097008 9008.94043 91.054802 31193.810547 95.049667 17323.279297 103.054588 1565.0 107.049797 2680.469971 112.112846 1554.670044 118.065277 3431.320068 119.049377 74910.796875 121.065239 4479.509766 123.044258 120809.640625 129.139023 1762.97998 130.086349 4484.589844 136.075745 374867.125 137.059875 2076.449951 144.081024 2108.939941 147.044113 53855.789062 147.113342 2263.389893 160.075806 5834.72998 165.054672 341679.40625 172.075699 7604.390137 173.139572 2050.530029 176.035538 2044.199951 182.081192 337242.9375 186.022552 2845.149902 188.036636 3864.659912 189.101776 4097.72998 199.731506 2019.969971 200.071075 7521.120117 201.673157 1683.099976 204.032196 5595.439941 217.09787 2422.47998 232.025269 1827.640015 247.042633 2004.280029 289.120148 5964.859863 299.1073 2155.25 317.115479 22065.089844 323.418518 1832.599976 346.176392 9972.530273 363.201233 11805.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016277834 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-asparagine_L-valine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-7(2)5-10(18)16-11(19)6-9(15)13(20)17-12(8(3)4)14(21)22/h7-9,12H,5-6,15H2,1-4H3,(H,17,20)(H,21,22)(H,16,18,19)/t9-,12-/m0/s1 INCHIAUX=LXSJVMXCHGFALG-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277834 SCANS=3558 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277836 PEPMASS=402.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-threonine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H39N3O5/c1-3-4-5-6-7-8-9-13-17(25)23-18(15(2)24)19(26)22-14-11-10-12-16(21)20(27)28/h15-16,18,24H,3-14,21H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)/t15-,16+,18+/m1/s1 INCHIAUX=YMIGOALGMKCTGX-RYRKJORJSA-N PUBMED=AP_218.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277836 SCANS=3559 54.512508 1239.930054 55.00441 1426.390015 57.070709 3026.98999 60.267231 1391.98999 61.414471 1203.079956 62.75478 1228.119995 71.470444 1689.01001 72.081497 3305.0 73.21077 1464.819946 75.982437 1388.369995 82.187103 1599.869995 88.112663 7363.779785 88.200729 1598.77002 93.957253 1525.969971 98.060341 5532.359863 102.055382 4655.009766 113.071342 21492.539062 116.07122 1948.300049 127.086662 4187.049805 127.11171 4496.209961 128.697418 1517.22998 130.086731 3979.290039 144.080856 2929.800049 145.06134 3991.850098 153.517395 1504.880005 155.117828 44979.78125 159.076721 1834.839966 159.112717 1597.430054 160.076508 2466.830078 162.091125 6325.200195 172.075562 13487.549805 184.169357 17851.619141 189.102173 42832.210938 191.847992 1557.099976 198.123657 177303.640625 198.184113 7844.009766 199.107681 2038.23999 200.070969 8380.0 213.123108 13846.179688 217.09668 4208.220215 227.139084 15030.679688 230.14978 12870.360352 244.165421 15339.209961 287.175507 21307.650391 299.142487 1893.650024 304.200226 4726.0 315.167938 2175.25 324.226929 2856.850098 356.254181 19905.740234 370.269501 13435.150391 399.119232 1788.73999 402.270844 10311.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016277838 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_218.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277838 SCANS=3560 50.477421 1099.959961 57.0769 1219.22998 61.525009 1233.969971 68.71698 1092.930054 71.050056 1682.380005 90.055687 4992.549805 90.242378 1170.23999 90.977219 1608.380005 96.095657 1475.400024 99.044769 11001.580078 123.166672 1256.829956 129.10257 5629.439941 162.709015 1372.040039 183.839813 1296.369995 186.798782 1295.930054 208.954895 1741.469971 209.12886 13211.280273 227.139252 6923.080078 277.664673 1317.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016277840 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-serine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)13-8(2)11(17)14-9(7-15)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=UKFNUFJGJUVMGH-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277840 SCANS=3561 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277843 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-serine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-8(18)6-11(19)16-10(7-17)12(20)15-5-3-2-4-9(14)13(21)22/h8-10,17-18H,2-7,14H2,1H3,(H,15,20)(H,16,19)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=ADVWIVFDHXUJJD-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277843 SCANS=3562 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016277845 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_218.mzML:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277845 SCANS=3563 61.157478 1330.180054 73.176819 1327.880005 91.054764 6483.029785 93.070442 12228.620117 95.049767 2787.929932 100.853958 1366.640015 103.054787 8892.969727 111.34359 1507.640015 112.075951 5472.810059 121.065063 154474.515625 134.833893 1559.530029 149.096024 3505.379883 182.625427 1522.52002 193.086349 8579.419922 210.113312 1546.869995 232.133057 5650.930176 275.799683 1691.910034 279.10968 1696.880005 304.154053 137740.734375 324.666687 1699.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016277846 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)19-13(9(2)3)15(22)18-12(20)8-7-11(17)16(23)24/h9-11,13H,5-8,17H2,1-4H3,(H,19,21)(H,23,24)(H,18,20,22)/t10?,11-,13-/m0/s1 INCHIAUX=VOMQMKCDVOYFPV-KUNJKIHDSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277846 SCANS=3564 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016277848 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)19-13(9(2)3)15(22)18-12(20)8-7-11(17)16(23)24/h9-11,13H,5-8,17H2,1-4H3,(H,19,21)(H,23,24)(H,18,20,22)/t10?,11-,13-/m0/s1 INCHIAUX=VOMQMKCDVOYFPV-KUNJKIHDSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277848 SCANS=3565 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277850 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_glycine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(18)14-10(8(3)15)12(19)13-6-9(16)17/h7-8,10,15H,4-6H2,1-3H3,(H,13,19)(H,14,18)(H,16,17)/t7?,8-,10+/m1/s1 INCHIAUX=RMURKYZVTUZHNM-VWHDNNRLSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277850 SCANS=3566 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277852 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-8-12(4)15(21)19-10-7-6-9-13(18)16(22)20-14(11(2)3)17(23)24/h11-14H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=PZXVSKGIOGDPFJ-TTZKSVMKSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277852 SCANS=3567 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016277855 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)16-9-12(18)17-11(14(20)21)7-4-5-8-15/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=YQNDFZWIVCPYIG-DTIOYNMSSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277855 SCANS=3568 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277857 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)7-14(21)18-11(8-13(17)20)15(22)19-12(16(23)24)6-9(2)3/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,12-/m0/s1 INCHIAUX=IRFURWGLYIEUMA-RAMGSTBQSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277857 SCANS=3569 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277859 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-10(2)14(16(23)24)19-15(22)12(17)6-4-5-9-18-13(21)8-7-11(3)20/h10,12,14H,4-9,17H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=JTIYXUNXBQNNJO-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277859 SCANS=3570 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016277861 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-lysine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-10(2)14(19-13(21)8-7-11(3)20)15(22)18-12(16(23)24)6-4-5-9-17/h10,12,14H,4-9,17H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=OLXJBSZHIABVSE-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277861 SCANS=3571 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016277863 PEPMASS=566.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C34H51N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-32(38)37-24-19-22-31(37)33(39)36-30(34(40)41)25-27-26-35-29-21-18-17-20-28(27)29/h9-10,17-18,20-21,26,30-31,35H,2-8,11-16,19,22-25H2,1H3,(H,36,39)(H,40,41)/b10-9-/t30-,31-/m0/s1 INCHIAUX=VQZZTNPZTBQQSM-GVOYRSELSA-N PUBMED=AP_218.mzML:scan:2702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277863 SCANS=3572 58.297909 1439.589966 62.096512 1471.98999 72.85199 1552.849976 73.529099 1737.52002 79.230049 1677.469971 143.237152 1994.650024 144.070236 3215.070068 144.080826 43452.378906 144.383575 1905.579956 161.107437 7650.5 171.11676 2250.209961 195.117264 2912.419922 211.147324 2419.429932 226.952209 3513.820068 277.195435 2205.389893 303.210114 2474.870117 321.221771 10042.700195 499.331146 7168.089844 517.342163 34548.429688 535.351562 16590.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016277865 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H31N3O4/c1-10(2)9-13(20)19-14(11(3)4)15(21)18-8-6-5-7-12(17)16(22)23/h10-12,14H,5-9,17H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=WYPUDTYWCDKTEY-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277865 SCANS=3573 50.50539 1072.119995 64.902229 1334.73999 69.070717 8955.089844 75.196533 1281.290039 83.086113 5471.140137 84.081497 1926.160034 86.096947 2273.300049 90.977119 2261.149902 93.070183 1919.0 95.085983 1802.01001 98.060417 5135.160156 100.313766 1712.130005 102.055344 2094.189941 110.096703 3896.290039 111.080849 4978.140137 112.068398 1902.630005 112.076103 36874.609375 124.112099 2710.709961 125.096519 2288.610107 125.134148 1360.01001 129.102188 17697.859375 130.086456 2409.179932 135.080673 1720.630005 138.091537 1369.939941 139.074997 8786.620117 144.101715 4595.490234 153.090271 1976.670044 156.102249 10668.0 157.085297 1636.910034 158.117416 8859.099609 161.128738 2068.560059 170.117783 10089.75 174.112473 2014.810059 175.143402 3013.5 188.142609 2553.689941 218.458893 1492.079956 223.180588 2074.429932 239.175079 3347.689941 267.17041 43574.910156 276.108429 1462.400024 281.186035 21586.789062 284.196472 35226.570312 298.212311 23471.109375 313.211395 6053.569824 330.12384 1634.619995 330.238434 2246.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016277866 PEPMASS=341.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13+/m1/s1 INCHIAUX=VJQPZZBQMWGXBM-OLZOCXBDSA-N PUBMED=AP_218.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277866 SCANS=3574 61.011532 19635.509766 66.613907 1367.869995 75.229134 1421.920044 90.891296 1530.589966 90.977226 1996.76001 102.867027 1412.949951 121.065033 41521.539062 128.070755 28367.890625 129.138931 1334.160034 131.428894 1473.640015 137.392746 1676.449951 138.091568 11796.519531 146.081177 2947.540039 173.091736 5698.629883 176.074066 41994.628906 247.106537 1980.310059 293.150421 10352.620117 293.594666 1606.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016277868 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-14(22)10-9-12(18)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t11-,12-,15-/m0/s1 INCHIAUX=QYWGBDIZUKWGND-HUBLWGQQSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277868 SCANS=3575 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277870 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-alanine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-4-7(2)5-10(17)16-11(18)6-9(14)12(19)15-8(3)13(20)21/h7-9H,4-6,14H2,1-3H3,(H,15,19)(H,20,21)(H,16,17,18)/t7?,8-,9-/m0/s1 INCHIAUX=ZEVZWYODHBQTHR-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277870 SCANS=3576 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016277872 PEPMASS=549.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-threonine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H52N2O6/c1-3-4-5-15-20-26(35)21-16-10-8-6-7-9-11-17-22-28(36)33-29(24(2)34)30(37)32-27(31(38)39)23-25-18-13-12-14-19-25/h12-14,18-19,24,26-27,29,34-35H,3-11,15-17,20-23H2,1-2H3,(H,32,37)(H,33,36)(H,38,39)/t24-,26?,27+,29+/m1/s1 INCHIAUX=VIVMQGFYVHNOQO-ZHHYXWTHSA-N PUBMED=AP_218.mzML:scan:2111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277872 SCANS=3577 52.004719 2117.219971 55.055149 3658.199951 62.30761 2125.169922 63.635571 1980.469971 65.461067 2052.669922 67.054733 7852.950195 69.034233 5306.359863 69.070686 30809.230469 74.0243 3002.23999 75.261833 2452.48999 79.05468 6255.100098 81.070473 16965.839844 83.085709 8233.490234 84.081039 10287.599609 86.097076 30336.730469 90.682983 2602.51001 91.05442 8329.870117 93.070557 25846.949219 95.086128 42808.101562 97.065193 2340.26001 97.101929 2758.780029 100.076508 3231.709961 102.055473 35027.601562 104.746536 2345.030029 105.070358 19818.609375 107.085999 21919.419922 109.065079 5205.47998 109.101624 15864.400391 111.080841 6223.879883 112.076073 82377.796875 117.069969 5912.160156 119.085747 34260.230469 121.064789 10623.410156 121.101463 19729.25 123.080208 9198.980469 127.086922 17686.369141 128.062271 4195.100098 128.070633 4317.47998 129.069702 6195.189941 129.102386 301624.65625 130.086426 25085.119141 131.085632 20409.820312 133.101364 25924.669922 135.080093 6641.950195 135.117111 21346.519531 137.095322 5781.680176 141.069427 7701.470215 142.078003 5391.680176 143.075302 2890.27002 143.085739 44973.238281 145.101089 38472.28125 147.080139 3284.429932 147.116379 11783.200195 149.096115 3755.5 149.132385 4078.649902 151.112473 3172.75 153.068817 2979.169922 155.085312 24145.130859 156.093063 10730.719727 157.101303 56986.070312 158.117767 44555.910156 159.080063 6858.129883 159.116714 41630.070312 161.095825 11156.620117 161.132309 8364.870117 163.111389 9183.730469 165.070023 4065.570068 167.085175 8330.519531 168.093002 3642.560059 169.101151 97848.109375 170.10939 7085.890137 171.080704 24503.609375 171.116745 144912.25 173.095993 7804.330078 173.132507 19780.0 175.11145 11556.709961 175.144073 254991.78125 177.127426 5684.529785 179.085648 5576.330078 180.092636 7108.189941 181.101074 19206.810547 181.122955 2725.800049 182.108414 8511.459961 183.08075 3489.27002 183.11676 56590.5 184.124771 3098.030029 185.09639 19232.949219 185.132523 79792.476562 187.111313 9062.040039 187.148315 12787.019531 189.127167 6315.959961 192.093369 3297.5 193.101547 12566.419922 194.109009 6228.47998 195.116867 97363.742188 196.12468 9237.379883 197.095535 11156.650391 197.132477 108761.078125 199.111771 3342.51001 199.148056 26691.0 201.127472 13852.269531 201.164337 2882.25 203.142776 9071.480469 205.101349 5950.430176 206.109909 6252.779785 207.116867 23057.310547 208.12468 6719.220215 209.13266 55557.109375 211.111511 20716.410156 211.147797 52974.988281 213.12735 128937.789062 213.160004 4219.870117 215.142807 39014.0 217.158142 10760.480469 219.116516 6905.279785 219.174683 4255.180176 221.132477 45298.339844 222.140121 4214.02002 223.112106 4841.609863 223.148148 59661.269531 225.128342 12330.530273 225.163345 38038.839844 227.143066 36942.140625 227.179077 4560.109863 229.122406 80566.382812 229.15712 16884.140625 231.137695 9935.830078 231.173752 3368.379883 232.123383 6023.540039 233.132553 6781.370117 235.148346 22806.130859 236.154007 4588.140137 237.126328 3262.050049 237.163498 46154.660156 239.142883 98500.8125 239.178238 4923.259766 239.506638 2883.439941 241.158875 18869.949219 243.136826 4202.029785 245.152908 3306.790039 246.144333 3009.429932 247.148331 17776.199219 248.155228 3924.050049 249.163055 19666.339844 251.143295 6715.560059 251.179337 24798.699219 253.158112 28508.310547 255.174271 13008.549805 257.152924 12382.820312 261.164124 23160.25 262.171021 3696.169922 263.178375 13239.099609 264.187805 9287.599609 265.158722 29282.939453 265.187439 4342.609863 267.174438 21017.089844 269.188293 2654.030029 269.226196 3478.97998 271.170349 5399.080078 275.181244 4360.75 277.194824 110838.1875 279.174744 46810.941406 279.21051 162816.171875 281.190643 3827.060059 289.190826 10031.799805 291.207214 4396.600098 293.226105 29725.609375 295.205841 10196.219727 297.18631 6520.399902 297.220856 80866.546875 301.190674 2985.060059 303.210724 82706.859375 311.016083 2375.199951 311.236572 10155.669922 315.232422 2985.340088 321.2211 446677.8125 339.232025 141715.609375 341.221802 8806.790039 355.236725 4111.009766 357.243652 16485.580078 367.236725 8277.389648 387.326752 2710.790039 407.268555 4244.02002 423.337036 16013.759766 441.347443 124151.9375 449.316315 173967.875 459.35788 140361.796875 467.326691 298115.21875 485.337311 507656.09375 495.359406 14785.150391 503.347321 28765.820312 513.368958 53028.179688 531.379211 281070.34375 549.38916 76719.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016277875 PEPMASS=479.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_glycine_L-histidine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H46N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)28-20-25(32)30-23(26(33)34)18-22-19-27-21-29-22/h19,21,23H,2-18,20H2,1H3,(H,27,29)(H,28,31)(H,30,32)(H,33,34)/t23-/m0/s1 INCHIAUX=YSXFBSXETGYGAJ-QHCPKHFHSA-N PUBMED=AP_218.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277875 SCANS=3578 50.022079 1482.550049 52.867168 1440.0 60.705742 1462.449951 64.637093 1198.780029 69.113113 1417.650024 70.399849 1421.140015 72.977829 1500.930054 77.372963 1471.430054 87.940781 1752.430054 95.060806 7591.910156 116.10759 2401.179932 119.221764 1574.619995 119.666496 1872.280029 135.080551 3511.189941 138.066223 33603.910156 155.118988 2455.040039 156.121002 1632.449951 179.070648 6184.720215 184.007523 1872.560059 184.108353 13143.740234 186.185089 11502.530273 196.097168 3088.800049 294.169708 9580.589844 335.238342 1912.219971 387.213928 3650.669922 433.316315 9730.570312 435.187012 13729.410156 479.359497 58015.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016277877 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277877 SCANS=3579 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016277878 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277878 SCANS=3580 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016277880 PEPMASS=549.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H52N2O6/c1-3-4-5-15-20-26(35)21-16-10-8-6-7-9-11-17-22-28(36)32-27(23-25-18-13-12-14-19-25)30(37)33-29(24(2)34)31(38)39/h12-14,18-19,24,26-27,29,34-35H,3-11,15-17,20-23H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)/t24-,26?,27+,29+/m1/s1 INCHIAUX=VEGMVIZEVGUBDR-ZHHYXWTHSA-N PUBMED=AP_218.mzML:scan:2111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277880 SCANS=3581 52.004719 2117.219971 55.055149 3658.199951 62.30761 2125.169922 63.635571 1980.469971 65.461067 2052.669922 67.054733 7852.950195 69.034233 5306.359863 69.070686 30809.230469 74.0243 3002.23999 75.261833 2452.48999 79.05468 6255.100098 81.070473 16965.839844 83.085709 8233.490234 84.081039 10287.599609 86.097076 30336.730469 90.682983 2602.51001 91.05442 8329.870117 93.070557 25846.949219 95.086128 42808.101562 97.065193 2340.26001 97.101929 2758.780029 100.076508 3231.709961 102.055473 35027.601562 104.746536 2345.030029 105.070358 19818.609375 107.085999 21919.419922 109.065079 5205.47998 109.101624 15864.400391 111.080841 6223.879883 112.076073 82377.796875 117.069969 5912.160156 119.085747 34260.230469 121.064789 10623.410156 121.101463 19729.25 123.080208 9198.980469 127.086922 17686.369141 128.062271 4195.100098 128.070633 4317.47998 129.069702 6195.189941 129.102386 301624.65625 130.086426 25085.119141 131.085632 20409.820312 133.101364 25924.669922 135.080093 6641.950195 135.117111 21346.519531 137.095322 5781.680176 141.069427 7701.470215 142.078003 5391.680176 143.075302 2890.27002 143.085739 44973.238281 145.101089 38472.28125 147.080139 3284.429932 147.116379 11783.200195 149.096115 3755.5 149.132385 4078.649902 151.112473 3172.75 153.068817 2979.169922 155.085312 24145.130859 156.093063 10730.719727 157.101303 56986.070312 158.117767 44555.910156 159.080063 6858.129883 159.116714 41630.070312 161.095825 11156.620117 161.132309 8364.870117 163.111389 9183.730469 165.070023 4065.570068 167.085175 8330.519531 168.093002 3642.560059 169.101151 97848.109375 170.10939 7085.890137 171.080704 24503.609375 171.116745 144912.25 173.095993 7804.330078 173.132507 19780.0 175.11145 11556.709961 175.144073 254991.78125 177.127426 5684.529785 179.085648 5576.330078 180.092636 7108.189941 181.101074 19206.810547 181.122955 2725.800049 182.108414 8511.459961 183.08075 3489.27002 183.11676 56590.5 184.124771 3098.030029 185.09639 19232.949219 185.132523 79792.476562 187.111313 9062.040039 187.148315 12787.019531 189.127167 6315.959961 192.093369 3297.5 193.101547 12566.419922 194.109009 6228.47998 195.116867 97363.742188 196.12468 9237.379883 197.095535 11156.650391 197.132477 108761.078125 199.111771 3342.51001 199.148056 26691.0 201.127472 13852.269531 201.164337 2882.25 203.142776 9071.480469 205.101349 5950.430176 206.109909 6252.779785 207.116867 23057.310547 208.12468 6719.220215 209.13266 55557.109375 211.111511 20716.410156 211.147797 52974.988281 213.12735 128937.789062 213.160004 4219.870117 215.142807 39014.0 217.158142 10760.480469 219.116516 6905.279785 219.174683 4255.180176 221.132477 45298.339844 222.140121 4214.02002 223.112106 4841.609863 223.148148 59661.269531 225.128342 12330.530273 225.163345 38038.839844 227.143066 36942.140625 227.179077 4560.109863 229.122406 80566.382812 229.15712 16884.140625 231.137695 9935.830078 231.173752 3368.379883 232.123383 6023.540039 233.132553 6781.370117 235.148346 22806.130859 236.154007 4588.140137 237.126328 3262.050049 237.163498 46154.660156 239.142883 98500.8125 239.178238 4923.259766 239.506638 2883.439941 241.158875 18869.949219 243.136826 4202.029785 245.152908 3306.790039 246.144333 3009.429932 247.148331 17776.199219 248.155228 3924.050049 249.163055 19666.339844 251.143295 6715.560059 251.179337 24798.699219 253.158112 28508.310547 255.174271 13008.549805 257.152924 12382.820312 261.164124 23160.25 262.171021 3696.169922 263.178375 13239.099609 264.187805 9287.599609 265.158722 29282.939453 265.187439 4342.609863 267.174438 21017.089844 269.188293 2654.030029 269.226196 3478.97998 271.170349 5399.080078 275.181244 4360.75 277.194824 110838.1875 279.174744 46810.941406 279.21051 162816.171875 281.190643 3827.060059 289.190826 10031.799805 291.207214 4396.600098 293.226105 29725.609375 295.205841 10196.219727 297.18631 6520.399902 297.220856 80866.546875 301.190674 2985.060059 303.210724 82706.859375 311.016083 2375.199951 311.236572 10155.669922 315.232422 2985.340088 321.2211 446677.8125 339.232025 141715.609375 341.221802 8806.790039 355.236725 4111.009766 357.243652 16485.580078 367.236725 8277.389648 387.326752 2710.790039 407.268555 4244.02002 423.337036 16013.759766 441.347443 124151.9375 449.316315 173967.875 459.35788 140361.796875 467.326691 298115.21875 485.337311 507656.09375 495.359406 14785.150391 503.347321 28765.820312 513.368958 53028.179688 531.379211 281070.34375 549.38916 76719.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016277882 PEPMASS=243.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_glycine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O4/c1-6(2)9(13-10(16)7(3)4)11(17)12-5-8(14)15/h6,9H,3,5H2,1-2,4H3,(H,12,17)(H,13,16)(H,14,15)/t9-/m0/s1 INCHIAUX=QFSYSBJALVPIPR-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277882 SCANS=3582 55.055191 3055.090088 59.013882 1499.540039 67.640747 1011.919983 68.071327 1230.26001 69.034332 3015.23999 69.383698 1105.22998 70.065758 1533.130005 71.049812 2701.25 82.029472 2683.52002 82.065727 2437.340088 84.08152 4728.629883 84.996483 1217.310059 85.065361 11391.900391 88.039948 85272.976562 93.070877 1296.030029 96.0448 8883.240234 98.060631 16620.539062 98.497704 1314.27002 102.055389 3395.169922 108.081047 2092.01001 109.089447 1751.290039 110.096916 14814.969727 111.080719 1795.119995 114.055367 20581.380859 126.055573 1467.369995 128.070816 128149.671875 130.086411 188482.765625 136.075882 8921.549805 142.086517 4361.029785 143.081619 2835.540039 144.081055 2670.310059 154.085953 2753.889893 156.102264 1734.079956 164.054596 2029.949951 167.117416 2597.689941 168.101913 41238.988281 174.076004 9602.849609 179.081482 86291.359375 195.8965 1665.329956 211.107651 125163.203125 243.133865 207405.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016277884 PEPMASS=463.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C27H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)28-23(4)26(31)29-24(27(32)33)21-22(2)3/h9-10,12-13,15-16,22-24H,5-8,11,14,17-21H2,1-4H3,(H,28,30)(H,29,31)(H,32,33)/b10-9-,13-12-,16-15-/t23-,24-/m0/s1 INCHIAUX=JUEXIXPJULKFDU-BQMBNREYSA-N PUBMED=AP_218.mzML:scan:3114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277884 SCANS=3583 52.344349 1640.02002 55.055119 5469.540039 57.07069 2768.129883 61.50808 1828.380005 69.070618 9083.5 71.086349 2807.310059 79.054932 4447.660156 81.070457 8246.089844 83.086113 8700.070312 91.054901 9074.959961 91.398293 1998.349976 92.554337 4256.629883 93.070457 28231.619141 95.049629 6419.580078 95.060982 3535.22998 95.086014 9805.879883 96.498756 2157.409912 97.065163 2126.340088 97.101669 6585.839844 100.034737 2440.300049 103.054741 15952.790039 105.07019 3985.830078 109.101479 5030.919922 111.080917 2999.780029 111.1166 2362.290039 120.626472 2322.290039 121.065041 442621.625 121.101013 6514.790039 123.116837 2565.840088 135.117416 5480.22998 135.66893 2317.159912 138.091309 28240.720703 149.096085 26562.029297 164.070602 9386.120117 165.054504 6851.049805 179.07045 9678.580078 182.081009 5758.910156 193.085999 115903.84375 196.097595 2574.080078 210.112396 101734.40625 219.210876 3228.419922 228.122314 3024.649902 236.092346 3644.560059 237.222137 2457.22998 241.376678 2628.469971 262.492493 2223.76001 292.153595 3767.689941 306.170563 3695.48999 361.325897 12982.370117 374.305084 20452.759766 382.889832 2491.030029 402.336273 37353.269531 418.295593 22671.099609 420.310944 9884.669922 422.343597 8382.570312 443.777771 2362.659912 446.326324 440690.1875 463.339355 12871.55957 463.447235 5262.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016277886 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-11(7-5-6-9-15)14(21)16-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1 INCHIAUX=SWIMRAZNMLGDTL-NSHDSACASA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277886 SCANS=3584 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016277889 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_218.mzML:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277889 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277889 SCANS=3585 61.157478 1330.180054 73.176819 1327.880005 91.054764 6483.029785 93.070442 12228.620117 95.049767 2787.929932 100.853958 1366.640015 103.054787 8892.969727 111.34359 1507.640015 112.075951 5472.810059 121.065063 154474.515625 134.833893 1559.530029 149.096024 3505.379883 182.625427 1522.52002 193.086349 8579.419922 210.113312 1546.869995 232.133057 5650.930176 275.799683 1691.910034 279.10968 1696.880005 304.154053 137740.734375 324.666687 1699.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016277891 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_218.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277891 SCANS=3586 59.547649 1742.589966 60.902721 1481.52002 65.039909 2074.100098 71.572418 1840.349976 77.039612 2798.850098 77.750237 1646.97998 79.05481 5670.839844 91.054642 12063.280273 92.547287 4405.660156 93.070503 22793.089844 94.081993 1914.550049 95.049797 7515.939941 103.054672 126147.460938 105.044693 2441.030029 107.049477 33706.621094 118.066612 2663.129883 120.08107 2798028.75 121.065224 2950.110107 128.006104 1905.469971 129.617691 1928.949951 131.049271 89068.273438 148.076233 2749.379883 149.059784 86608.523438 164.920593 4010.360107 166.086288 1669400.625 167.070633 3430.179932 176.760712 2202.790039 290.214752 2029.51001 295.075348 2699.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016277893 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_218.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277893 SCANS=3587 56.19236 1302.089966 63.691978 1220.51001 69.603203 1562.189941 70.508942 1383.560059 84.081596 1629.150024 106.058167 1558.25 117.632057 1521.959961 129.317093 1346.930054 160.074936 1779.630005 188.032425 3495.469971 188.068222 156873.078125 259.485291 1445.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016277894 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277894 SCANS=3588 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016277896 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277896 SCANS=3589 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016277899 PEPMASS=380.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N3O5/c1-27-12-10-17(23)21-15(9-5-6-11-20)18(24)22-16(19(25)26)13-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13,20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=OGWLOCGVZZTBQL-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277899 SCANS=3590 51.659981 1355.670044 51.908989 1224.829956 52.23983 1570.709961 85.102242 1419.51001 89.060143 2218.75 92.553886 3100.320068 105.070396 2122.209961 112.07618 3793.97998 119.073303 3524.530029 119.659721 1595.47998 120.080887 4614.529785 129.102402 19840.589844 130.086227 1517.380005 134.096329 3021.879883 146.060028 54694.761719 151.452484 1721.790039 164.069733 1882.660034 172.479233 1638.02002 175.144272 6921.509766 178.086166 89233.09375 182.147675 1752.410034 190.098511 1688.530029 191.082825 2040.609985 201.022827 1494.099976 206.080536 3650.02002 232.075333 3406.469971 233.07933 5543.75 250.088196 2017.439941 251.089752 4258.660156 302.150085 4824.560059 334.176514 15614.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016277901 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-lysine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-8(2)11(18)16-10(7-17)12(19)15-6-4-3-5-9(14)13(20)21/h9-10,17H,1,3-7,14H2,2H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+/m0/s1 INCHIAUX=GKNGFMNUCFIVRC-VHSXEESVSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277901 SCANS=3591 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016277903 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)14(19)17-8-6-7-11(17)13(18)16-12(9(2)3)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=ZPZFHIQCAUZPHP-AMYKANGRSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277903 SCANS=3592 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277906 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)14(19)17-8-6-7-11(17)13(18)16-12(9(2)3)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=ZPZFHIQCAUZPHP-AMYKANGRSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277906 SCANS=3593 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016277909 PEPMASS=556.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-WUFINQPMSA-N PUBMED=AP_218.mzML:scan:3268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277909 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277909 SCANS=3594 62.535851 1904.430054 62.822498 1619.410034 82.9683 1714.400024 92.553619 2137.469971 98.060623 2298.800049 113.071541 14416.429688 116.071083 2313.399902 143.78508 1934.800049 144.081009 7824.560059 155.117889 17862.220703 166.725067 1982.430054 198.123749 104994.242188 199.107574 2407.179932 227.139069 6331.140137 244.165649 8293.099609 253.198807 2116.800049 276.962952 1804.329956 324.326355 18479.699219 334.711273 2137.51001 464.384796 2633.840088 510.426056 9400.679688 530.468933 2202.969971 559.584717 2079.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277911 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)16-10(6-4-5-7-15)13(20)17-11(8-18)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=FIKWYGFTALFTNQ-HJUGMNLHSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277911 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277911 SCANS=3595 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277914 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(7-5-6-10-18)19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=VOELNUROGOJMGQ-WHOFXGATSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277914 SCANS=3596 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277916 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(13(18)19)15-12(17)9(3)14-11(16)5-6-20-4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MZTZZCDWPOZVSO-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277916 SCANS=3597 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016277919 PEPMASS=310.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-glutamine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H19N3O5/c1-2-4-12(19)17-8-3-5-10(17)13(20)16-9(14(21)22)6-7-11(15)18/h9-10H,3,5-8H2,1H3,(H2,15,18)(H,16,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=HMUKVZIHLSQTOL-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277919 SCANS=3598 59.661369 1286.699951 60.012501 1192.150024 73.160652 1433.040039 91.054352 1599.180054 99.571243 1585.180054 99.700981 1341.569946 100.918327 1521.390015 108.855583 1282.890015 115.054352 4523.660156 116.391739 1317.530029 123.767342 1535.01001 130.065262 4182.27002 131.072784 6382.22998 142.065308 1669.469971 143.072861 4668.540039 144.080688 2220.790039 146.060379 3127.73999 157.076065 17362.130859 159.067749 32939.429688 160.075684 11713.5 162.091278 2025.920044 172.061768 1710.199951 173.047379 2828.48999 174.091446 16472.849609 176.070358 2340.830078 185.070953 49349.871094 186.054871 5779.040039 189.101593 2588.580078 202.073746 17229.919922 203.080475 2452.52002 213.077194 2754.0 214.469543 1373.699951 217.097336 10152.490234 218.081161 122434.84375 219.100571 1593.589966 229.060944 24390.779297 235.332474 1462.26001 261.086975 112145.476562 293.112976 3808.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016277921 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-threonine_L-proline (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N2O5/c1-3-4-7-11(18)15-12(9(2)17)13(19)16-8-5-6-10(16)14(20)21/h4,7,9-10,12,17H,3,5-6,8H2,1-2H3,(H,15,18)(H,20,21)/b7-4+/t9-,10+,12+/m1/s1 INCHIAUX=XEHIWMHVAVSZFS-IDMNJFIWSA-N PUBMED=AP_218.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277921 SCANS=3599 59.17067 1143.339966 59.840618 1123.900024 92.547218 2415.72998 97.337563 1372.939941 105.070396 6804.609863 106.623268 1246.609985 118.066147 1450.660034 120.056953 1796.48999 130.314651 1383.880005 135.080765 9673.429688 137.05983 1921.859985 138.292511 1349.77002 144.664017 1333.780029 147.569321 1563.76001 179.070282 14297.05957 198.185394 2539.469971 206.339157 1727.609985 222.076035 45632.640625 222.097717 2276.75 246.9888 1257.25 256.988708 1339.709961 282.161407 1782.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016277924 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-valine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H31N3O4/c1-10(2)9-13(20)18-12(7-5-6-8-17)15(21)19-14(11(3)4)16(22)23/h10-12,14H,5-9,17H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=SJIMCULLNZXINH-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277924 SCANS=3600 50.50539 1072.119995 64.902229 1334.73999 69.070717 8955.089844 75.196533 1281.290039 83.086113 5471.140137 84.081497 1926.160034 86.096947 2273.300049 90.977119 2261.149902 93.070183 1919.0 95.085983 1802.01001 98.060417 5135.160156 100.313766 1712.130005 102.055344 2094.189941 110.096703 3896.290039 111.080849 4978.140137 112.068398 1902.630005 112.076103 36874.609375 124.112099 2710.709961 125.096519 2288.610107 125.134148 1360.01001 129.102188 17697.859375 130.086456 2409.179932 135.080673 1720.630005 138.091537 1369.939941 139.074997 8786.620117 144.101715 4595.490234 153.090271 1976.670044 156.102249 10668.0 157.085297 1636.910034 158.117416 8859.099609 161.128738 2068.560059 170.117783 10089.75 174.112473 2014.810059 175.143402 3013.5 188.142609 2553.689941 218.458893 1492.079956 223.180588 2074.429932 239.175079 3347.689941 267.17041 43574.910156 276.108429 1462.400024 281.186035 21586.789062 284.196472 35226.570312 298.212311 23471.109375 313.211395 6053.569824 330.12384 1634.619995 330.238434 2246.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016277925 PEPMASS=556.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-NSOVKSMOSA-N PUBMED=AP_218.mzML:scan:3268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277925 SCANS=3601 62.535851 1904.430054 62.822498 1619.410034 82.9683 1714.400024 92.553619 2137.469971 98.060623 2298.800049 113.071541 14416.429688 116.071083 2313.399902 143.78508 1934.800049 144.081009 7824.560059 155.117889 17862.220703 166.725067 1982.430054 198.123749 104994.242188 199.107574 2407.179932 227.139069 6331.140137 244.165649 8293.099609 253.198807 2116.800049 276.962952 1804.329956 324.326355 18479.699219 334.711273 2137.51001 464.384796 2633.840088 510.426056 9400.679688 530.468933 2202.969971 559.584717 2079.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277927 PEPMASS=556.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=KKMRUGMZQROGKY-NSOVKSMOSA-N PUBMED=AP_218.mzML:scan:3268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277927 SCANS=3602 62.535851 1904.430054 62.822498 1619.410034 82.9683 1714.400024 92.553619 2137.469971 98.060623 2298.800049 113.071541 14416.429688 116.071083 2313.399902 143.78508 1934.800049 144.081009 7824.560059 155.117889 17862.220703 166.725067 1982.430054 198.123749 104994.242188 199.107574 2407.179932 227.139069 6331.140137 244.165649 8293.099609 253.198807 2116.800049 276.962952 1804.329956 324.326355 18479.699219 334.711273 2137.51001 464.384796 2633.840088 510.426056 9400.679688 530.468933 2202.969971 559.584717 2079.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277929 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12+,14-/m1/s1 INCHIAUX=HLKUDVPMCGKFHO-VFJKSUPXSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277929 SCANS=3603 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277931 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)19-13(9(3)6-2)15(22)18-11(16(23)24)8-12(17)20/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t9-,10?,11+,13-/m1/s1 INCHIAUX=CKGBRIUNLOOVRW-JERFEKOUSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277931 SCANS=3604 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277934 PEPMASS=479.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-histidine_L-leucine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C26H46N4O4/c1-19(2)13-11-9-7-5-6-8-10-12-14-24(31)29-22(16-21-17-27-18-28-21)25(32)30-23(26(33)34)15-20(3)4/h17-20,22-23H,5-16H2,1-4H3,(H,27,28)(H,29,31)(H,30,32)(H,33,34)/t22-,23-/m0/s1 INCHIAUX=WIGGZNXMSQWLCX-GOTSBHOMSA-N PUBMED=AP_218.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277934 SCANS=3605 50.022079 1482.550049 52.867168 1440.0 60.705742 1462.449951 64.637093 1198.780029 69.113113 1417.650024 70.399849 1421.140015 72.977829 1500.930054 77.372963 1471.430054 87.940781 1752.430054 95.060806 7591.910156 116.10759 2401.179932 119.221764 1574.619995 119.666496 1872.280029 135.080551 3511.189941 138.066223 33603.910156 155.118988 2455.040039 156.121002 1632.449951 179.070648 6184.720215 184.007523 1872.560059 184.108353 13143.740234 186.185089 11502.530273 196.097168 3088.800049 294.169708 9580.589844 335.238342 1912.219971 387.213928 3650.669922 433.316315 9730.570312 435.187012 13729.410156 479.359497 58015.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016277936 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277936 SCANS=3606 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016277938 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277938 SCANS=3607 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016277940 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277940 SCANS=3608 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016277942 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-lysine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-10(2)14(19-13(21)8-7-11(3)20)15(22)18-9-5-4-6-12(17)16(23)24/h10,12,14H,4-9,17H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=YCAXIOJLJIAKPN-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277942 SCANS=3609 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016277944 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-14(10-8-9-12-19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=SIPMWGLAYMTEHZ-YCPHGPKFSA-N PUBMED=AP_218.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277944 SCANS=3610 57.070511 1539.869995 72.081398 2396.23999 85.065269 1849.310059 93.534607 1547.140015 94.683578 1796.810059 98.060822 3020.899902 102.055473 4399.740234 113.071411 10893.709961 127.551857 1427.140015 130.086838 2950.23999 142.122696 11805.379883 149.829498 1751.380005 151.711426 1597.079956 151.892929 1454.300049 155.117905 22603.970703 171.555298 1565.469971 198.123688 88515.460938 201.187561 1531.77002 213.123642 4875.490234 227.138672 8449.650391 230.150772 4492.069824 244.165192 12584.179688 282.181427 3658.110107 291.702179 1776.48999 328.222626 11030.410156 342.23822 5417.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016277946 PEPMASS=374.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-14(10-8-9-12-19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=SIPMWGLAYMTEHZ-YCPHGPKFSA-N PUBMED=AP_218.mzML:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277946 SCANS=3611 54.653149 1275.98999 69.570442 1291.140015 72.081619 2339.469971 78.309769 1478.829956 113.071388 6926.040039 121.064957 11770.610352 122.06871 7236.189941 127.086502 2661.570068 145.061691 1939.709961 155.117889 18475.259766 159.076797 2027.560059 170.153503 4355.120117 173.091888 2485.800049 198.123718 40671.648438 210.434387 1572.839966 213.123978 5886.569824 227.13913 6430.049805 230.150024 6997.089844 244.165771 7860.109863 263.722412 1746.469971 274.045197 1948.420044 328.224152 8041.220215 342.238251 6221.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016277948 PEPMASS=334.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-threonine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-8(18)7-11(20)16-6-4-3-5-10(15)13(21)17-12(9(2)19)14(22)23/h8-10,12,18-19H,3-7,15H2,1-2H3,(H,16,20)(H,17,21)(H,22,23)/t8?,9-,10+,12+/m1/s1 INCHIAUX=OVQNDAWAHDPEKG-YQUAEPEUSA-N PUBMED=AP_218.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277948 SCANS=3612 55.055191 10779.650391 56.01413 1708.449951 58.935188 1411.819946 67.082848 1326.280029 70.065727 2402.179932 74.024437 3830.780029 74.680237 1313.530029 76.294617 1394.400024 84.081078 2894.080078 88.039909 18521.539062 92.54702 2015.48999 96.126579 1690.839966 98.060547 166643.25 102.055351 14735.230469 113.071114 13040.740234 114.055351 3396.379883 116.070877 24979.679688 127.086433 1924.560059 128.071075 2453.840088 130.086319 20336.359375 142.085922 1899.97998 144.101288 2884.800049 153.101959 5262.47998 155.118164 11442.75 159.112808 5477.490234 180.113678 2667.909912 181.097443 1620.560059 198.123627 31906.039062 212.139603 6859.009766 213.123138 20688.630859 224.102814 69109.757812 242.113266 18692.449219 243.133041 1806.0 256.128998 165428.578125 270.144775 72759.117188 271.164825 3268.51001 288.155762 3409.77002 302.170471 4782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016277950 PEPMASS=351.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-threonine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-8(18)7-11(20)16-6-4-3-5-10(15)13(21)17-12(9(2)19)14(22)23/h8-10,12,18-19H,3-7,15H2,1-2H3,(H,16,20)(H,17,21)(H,22,23)/t8?,9-,10+,12+/m1/s1 INCHIAUX=OVQNDAWAHDPEKG-YQUAEPEUSA-N PUBMED=AP_218.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277950 SCANS=3613 55.05513 15161.519531 55.073921 1400.060059 56.01429 1408.790039 70.065941 2646.219971 74.024246 2941.100098 74.969582 1703.310059 84.081398 3918.649902 88.03994 25683.769531 88.757423 1721.630005 92.853157 1473.339966 98.060562 251079.03125 102.055397 23066.300781 105.070732 1750.290039 113.071426 16885.630859 114.055443 5267.77002 116.070976 31733.880859 128.070831 2858.149902 130.086472 31881.669922 144.102295 5140.790039 148.047379 1807.27002 153.102219 3504.209961 155.117722 18741.769531 159.112732 7151.52002 179.070496 6117.279785 180.113297 3557.25 181.096573 2458.040039 195.216919 1634.800049 198.123672 52087.871094 199.107086 1841.319946 206.092789 2080.429932 212.139313 14323.69043 213.123306 29215.810547 224.102768 131707.890625 226.15712 2369.820068 227.139069 2392.050049 242.113449 26268.269531 256.128998 448173.59375 259.318085 1986.329956 270.144714 154497.65625 288.155182 46235.199219 302.170837 43850.789062 334.196564 6036.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016277953 PEPMASS=507.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-proline (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C30H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)31-28(25(2)3)29(34)32-24-21-22-26(32)30(35)36/h11-12,25-26,28H,4-10,13-24H2,1-3H3,(H,31,33)(H,35,36)/b12-11-/t26-,28-/m0/s1 INCHIAUX=GPRGFDVTFWZGSI-FBNHFGBFSA-N PUBMED=AP_218.mzML:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277953 SCANS=3614 55.054871 3757.310059 60.880192 2075.350098 61.90723 2348.73999 67.054733 4350.129883 68.505249 2086.439941 69.070099 4513.600098 71.086372 17606.480469 79.054398 5146.290039 81.070396 12794.700195 83.085861 10674.610352 86.092339 2601.719971 86.097 39111.339844 88.112694 288616.09375 91.054787 4675.669922 93.070427 22973.179688 95.080238 2537.090088 95.085968 33340.78125 97.064987 2498.51001 105.070259 20076.189453 107.085854 19584.439453 109.065041 3572.850098 109.101143 11671.139648 117.069832 4849.100098 119.085709 30224.130859 121.064667 7955.25 121.101379 20955.060547 123.080307 8336.349609 124.143127 2316.659912 127.420258 2460.959961 127.897942 3009.439941 129.069809 5692.419922 130.122437 7053.919922 131.085709 20724.230469 133.101273 16908.869141 135.080063 3886.409912 135.116852 24899.189453 137.09581 6547.450195 141.06958 5712.359863 142.07724 3779.110107 143.085541 30411.849609 145.101227 31234.650391 147.116669 12350.360352 149.095535 3021.949951 149.131882 3618.26001 151.110382 3637.120117 155.085419 22477.060547 156.092972 9175.55957 156.138046 7067.169922 157.101181 45937.789062 159.116684 37644.640625 161.095596 10706.19043 161.131943 11001.269531 163.111313 10776.740234 167.086212 6162.180176 168.092682 3184.51001 169.101135 84478.273438 171.080521 21030.710938 171.116669 148342.671875 173.096283 6087.649902 173.132584 17918.449219 175.111465 11166.950195 175.147583 5357.339844 177.12738 5570.5 179.085022 6242.759766 180.09314 2933.570068 181.100754 18764.900391 182.108826 7309.290039 183.116714 48503.359375 185.095932 10418.94043 185.132507 63599.039062 187.111832 7308.52002 187.148346 12035.610352 189.127136 7363.899902 193.101273 6091.470215 194.109558 3871.77002 195.116852 79349.546875 196.124832 5037.52002 196.169525 3283.219971 197.095322 7847.959961 197.132477 104191.398438 198.18602 3075.629883 199.110291 4747.100098 199.14827 21661.5 201.127319 10675.320312 201.164017 3857.139893 203.143173 12537.910156 205.158951 2938.01001 207.116623 13616.169922 208.124817 4148.189941 209.09639 2635.840088 209.132309 40354.210938 211.112076 8274.179688 211.148193 53217.75 213.127136 109951.8125 213.162735 8117.069824 215.143036 31698.519531 217.1586 13841.780273 219.115631 3993.669922 219.174667 3277.860107 220.123413 3094.77002 221.132217 38404.191406 222.140335 3622.100098 223.112869 3676.580078 223.147919 58925.511719 224.155167 4292.290039 225.127014 9164.629883 225.163483 32408.359375 227.142578 34059.300781 229.122391 72949.820312 229.157303 14270.599609 231.117081 3245.0 231.137787 10972.040039 233.131866 6943.709961 235.14801 22494.990234 237.163773 37817.378906 239.142624 89058.132812 239.180176 7882.5 241.158096 21094.279297 243.137436 3683.120117 243.173676 4103.560059 245.153702 4213.97998 247.147766 14354.040039 248.200653 8935.519531 249.163574 16526.75 250.214981 4086.709961 251.143402 7967.410156 251.179337 14480.740234 253.158997 20358.339844 253.182129 3306.570068 253.193756 2947.02002 255.173721 6115.609863 257.153473 7109.830078 261.164734 13162.80957 263.177917 4524.209961 264.187561 3548.199951 264.231812 3951.26001 265.158569 22901.619141 267.174194 22010.990234 269.189667 4429.180176 275.178406 5162.220215 277.194977 87659.84375 279.174866 31705.099609 279.210419 165828.296875 281.189026 3329.120117 288.18576 3508.52002 293.225128 22769.720703 295.206726 12915.959961 295.238251 5156.720215 297.187897 4502.310059 297.220795 92512.21875 300.231537 9768.669922 303.210358 81509.773438 311.236176 8674.94043 314.246918 4369.620117 315.231079 6936.72998 321.220947 429074.1875 323.237152 3808.669922 326.246857 5101.540039 339.231506 152524.734375 352.266266 3050.600098 357.241089 18130.519531 366.279541 5693.180176 408.325714 179230.609375 426.336334 344288.46875 444.346985 1062223.5 445.111115 2976.790039 462.357391 284446.0 517.879272 2813.0 END IONS BEGIN IONS TITLE=CCMSLIB00016277955 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_218.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277955 SCANS=3615 50.366482 1660.300049 56.014221 3883.899902 56.120911 1592.949951 59.372028 1951.290039 60.445301 1884.650024 65.237503 2075.469971 67.950859 1862.25 68.403801 2093.48999 69.070663 12040.830078 89.039421 5247.540039 89.060181 5113.850098 91.572342 2093.449951 98.984596 2461.280029 110.794731 2118.02002 112.076408 2585.370117 116.049919 19109.25 118.065582 3957.310059 121.100349 2097.22998 128.049484 17723.919922 133.085968 6069.089844 134.060196 6398.240234 141.04451 4460.5 143.037491 2386.169922 143.060699 22495.339844 144.044449 723390.5625 146.060043 65517.621094 149.046417 3062.459961 150.915207 2196.110107 161.047546 3094.159912 162.054947 35247.441406 171.055145 36684.191406 172.03952 6955.939941 174.054855 51687.390625 187.050171 166747.625 199.050186 1395717.375 207.60495 2298.909912 213.066681 2259.090088 217.061081 34268.171875 217.151794 2483.459961 240.2314 6478.310059 241.235565 24494.689453 255.112625 172874.515625 272.13913 29144.599609 298.118439 369726.6875 316.130096 12703.419922 316.504211 2539.840088 327.200653 4004.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016277957 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-serine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-8(2)11(18)15-9(5-3-4-6-14)12(19)16-10(7-17)13(20)21/h9-10,17H,1,3-7,14H2,2H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=TYTHWRDUDAGAGS-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277957 SCANS=3616 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016277960 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-leucine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-8(2)6-9(12(17)18)14-11(16)7-13-10(15)4-5-19-3/h8-9H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t9-/m0/s1 INCHIAUX=GABNBNRZGRZEQC-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277960 SCANS=3617 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016277962 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-leucine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-8(2)6-9(12(17)18)14-11(16)7-13-10(15)4-5-19-3/h8-9H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t9-/m0/s1 INCHIAUX=GABNBNRZGRZEQC-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277962 SCANS=3618 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016277964 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=JOWHBSKHXAFPEI-OSAQELSMSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277964 SCANS=3619 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277967 PEPMASS=328.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-glutamine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H21N3O6/c1-2-3-4-5-11(19)16-10(8-18)13(21)17-12(20)7-6-9(15)14(22)23/h1,9-10,18H,3-8,15H2,(H,16,19)(H,22,23)(H,17,20,21)/t9-,10+/m0/s1 INCHIAUX=AZQOAKMDXOSNLS-VHSXEESVSA-N PUBMED=AP_218.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277967 SCANS=3620 50.755901 1378.400024 52.607239 1095.599976 55.965729 1131.939941 67.167793 1409.400024 74.535957 1215.939941 81.895302 1417.719971 93.070663 5617.109863 103.054901 2815.820068 107.603172 1353.430054 121.065063 68272.007812 124.044113 1522.880005 130.53093 1517.369995 136.597092 1394.22998 149.096802 2492.540039 150.85408 1290.72998 164.070526 31392.210938 164.083054 2687.52002 169.720337 1389.290039 180.139114 1597.400024 191.876083 1440.26001 192.102112 3163.040039 193.08551 7620.890137 208.061066 6175.549805 219.400009 1520.290039 222.076553 2167.669922 227.22171 2810.679932 236.067505 2781.22998 236.091583 59144.628906 268.117401 1627.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016277969 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-tyrosine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(2)14(20)16-8-13(19)17-12(15(21)22)7-10-3-5-11(18)6-4-10/h3-6,12,18H,1,7-8H2,2H3,(H,16,20)(H,17,19)(H,21,22)/t12-/m0/s1 INCHIAUX=YQZORPOLFKDXQK-LBPRGKRZSA-N PUBMED=AP_218.mzML:scan:1754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277969 SCANS=3621 58.636429 1365.939941 65.405411 1391.920044 105.06974 2602.709961 105.785347 1358.550049 114.035393 1396.089966 115.054626 9119.160156 117.057587 6888.990234 117.069908 1723.01001 125.347328 1649.709961 130.064865 3030.620117 131.072815 4695.890137 132.080963 22861.300781 133.065033 3867.090088 141.439514 1389.439941 142.065521 2881.570068 143.07283 2665.459961 146.059906 4197.549805 148.075943 9605.30957 154.860443 1539.069946 158.060211 5738.0 159.067963 20795.949219 160.075653 240394.0625 175.086563 18816.839844 185.071182 7199.470215 186.055145 1732.619995 188.106995 31756.630859 202.073868 12086.379883 203.081436 170540.453125 204.065079 4148.709961 218.080322 3661.080078 229.05835 2611.219971 231.113083 30124.0 232.096802 85152.460938 275.102509 27091.570312 307.237091 2901.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016277971 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-tyrosine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(2)14(20)16-8-13(19)17-12(15(21)22)7-10-3-5-11(18)6-4-10/h3-6,12,18H,1,7-8H2,2H3,(H,16,20)(H,17,19)(H,21,22)/t12-/m0/s1 INCHIAUX=YQZORPOLFKDXQK-LBPRGKRZSA-N PUBMED=AP_218.mzML:scan:1693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277971 SCANS=3622 53.361309 1347.599976 54.47002 1462.150024 77.92659 1307.280029 91.054848 1859.01001 92.554176 3303.649902 96.330437 1531.869995 115.054604 20422.169922 117.058037 1764.76001 117.070236 3320.679932 118.065773 7503.390137 118.370773 1486.869995 122.793991 1497.709961 129.057449 2461.669922 130.065216 18050.359375 131.073105 35966.230469 131.082535 2962.97998 132.043762 2111.320068 133.052872 3299.409912 142.065002 19138.169922 143.073135 31851.0 144.080719 7251.259766 145.053009 2545.840088 146.059952 9829.830078 146.096603 5011.620117 147.06813 1874.099976 148.075638 1979.160034 157.076065 57623.671875 158.060364 5942.620117 159.067932 126638.273438 160.039902 2501.820068 160.075623 51127.710938 162.0914 4880.339844 170.070007 3634.790039 172.062698 4624.089844 173.046875 8016.689941 174.076828 3154.209961 174.091431 45142.160156 176.070892 8104.410156 184.06308 2672.959961 185.070984 155481.375 186.054871 21744.529297 189.10202 9109.259766 199.087326 1968.199951 202.073654 48663.199219 202.091751 3079.469971 203.063522 1679.550049 203.080475 9398.490234 204.066116 2653.97998 206.082169 3055.330078 213.076904 4576.029785 216.086197 1582.73999 217.076645 2020.869995 217.097183 37370.390625 218.081161 434389.59375 229.060608 70218.773438 233.092911 3000.070068 255.711746 1831.609985 261.086914 156342.203125 266.135529 2427.830078 278.419403 1720.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016277974 PEPMASS=324.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(2)14(20)16-8-13(19)17-12(15(21)22)7-10-3-5-11(18)6-4-10/h3-6,12,18H,1,7-8H2,2H3,(H,16,20)(H,17,19)(H,21,22)/t12-/m0/s1 INCHIAUX=YQZORPOLFKDXQK-LBPRGKRZSA-N PUBMED=AP_218.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277974 SCANS=3623 57.430511 1287.459961 95.923668 1644.569946 115.054672 3595.800049 118.065376 2565.51001 128.582336 1575.150024 130.064789 1978.589966 131.073334 4566.490234 133.053314 2042.359985 142.065262 3106.610107 143.072983 5394.970215 144.080597 1632.719971 146.059784 1865.790039 148.07518 1867.449951 157.076096 11483.160156 159.067902 31864.830078 160.075531 12990.519531 174.090988 12116.990234 176.070755 1736.540039 179.586731 1728.130005 184.064651 1790.97998 185.070999 43976.179688 186.05545 4751.660156 189.101837 2151.050049 202.073654 14367.099609 203.081528 2313.300049 213.076584 1596.579956 217.097275 12004.290039 218.081177 113809.75 229.06076 20542.75 261.086945 97540.609375 278.149841 1808.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016277976 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=KNCRWSJEUJUKEB-KGYLQXTDSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277976 SCANS=3624 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277978 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-valine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=KNCRWSJEUJUKEB-KGYLQXTDSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277978 SCANS=3625 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016277980 PEPMASS=402.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)23-17(15-24)19(26)22-14-11-10-12-16(21)20(27)28/h16-17,24H,2-15,21H2,1H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17+/m0/s1 INCHIAUX=VDPXEUBGPQGLOH-DLBZAZTESA-N PUBMED=AP_218.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277980 SCANS=3626 54.512508 1239.930054 55.00441 1426.390015 57.070709 3026.98999 60.267231 1391.98999 61.414471 1203.079956 62.75478 1228.119995 71.470444 1689.01001 72.081497 3305.0 73.21077 1464.819946 75.982437 1388.369995 82.187103 1599.869995 88.112663 7363.779785 88.200729 1598.77002 93.957253 1525.969971 98.060341 5532.359863 102.055382 4655.009766 113.071342 21492.539062 116.07122 1948.300049 127.086662 4187.049805 127.11171 4496.209961 128.697418 1517.22998 130.086731 3979.290039 144.080856 2929.800049 145.06134 3991.850098 153.517395 1504.880005 155.117828 44979.78125 159.076721 1834.839966 159.112717 1597.430054 160.076508 2466.830078 162.091125 6325.200195 172.075562 13487.549805 184.169357 17851.619141 189.102173 42832.210938 191.847992 1557.099976 198.123657 177303.640625 198.184113 7844.009766 199.107681 2038.23999 200.070969 8380.0 213.123108 13846.179688 217.09668 4208.220215 227.139084 15030.679688 230.14978 12870.360352 244.165421 15339.209961 287.175507 21307.650391 299.142487 1893.650024 304.200226 4726.0 315.167938 2175.25 324.226929 2856.850098 356.254181 19905.740234 370.269501 13435.150391 399.119232 1788.73999 402.270844 10311.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016277982 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12-,14-/m0/s1 INCHIAUX=LDJNPRVZSFUVRG-XVXXKJFYSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277982 SCANS=3627 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277985 PEPMASS=521.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-threonine_L-tyrosine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(34)31-27(22(2)32)28(35)30-25(29(36)37)21-23-17-19-24(33)20-18-23/h17-20,22,25,27,32-33H,3-16,21H2,1-2H3,(H,30,35)(H,31,34)(H,36,37)/t22-,25+,27+/m1/s1 INCHIAUX=FYWCPSNQEVVOLZ-PWMMPXSUSA-N PUBMED=AP_218.mzML:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277985 SCANS=3628 72.081429 3980.159912 73.647797 2080.060059 88.039932 3234.110107 93.070473 2627.649902 93.35881 2026.849976 95.086273 4187.040039 98.060623 5629.560059 102.235947 1716.599976 115.087334 11014.769531 119.085564 2232.209961 130.086502 17481.890625 133.101532 3204.689941 134.237076 1734.26001 143.085876 4660.47998 145.102219 1988.469971 147.112823 25203.539062 155.085175 2317.209961 157.101334 5189.390137 159.972412 2003.660034 163.110367 2100.52002 164.059647 1829.02002 169.101654 9298.929688 171.080124 2363.969971 171.11647 12645.320312 179.383453 1780.209961 183.116837 5521.109863 185.096542 2149.669922 185.132523 5862.799805 195.116898 8209.990234 197.133301 8780.30957 199.146606 2047.410034 209.132568 2132.429932 211.146378 3652.399902 213.126572 10477.070312 215.142776 3687.47998 221.131882 5707.379883 223.148621 4010.780029 225.163712 4534.060059 227.143204 2298.810059 229.122589 5652.209961 235.147949 2708.379883 235.285156 2137.719971 237.163696 4187.620117 239.142548 10145.5 251.177032 2216.659912 253.158478 3028.0 267.175262 3549.639893 277.195312 10027.820312 279.17392 1682.609985 279.211273 14219.790039 288.929596 2003.839966 293.227051 2639.909912 297.220306 5502.430176 303.210785 8040.560059 311.234558 1964.579956 321.221069 46165.820312 339.231598 17065.380859 358.201691 2113.679932 427.33136 21595.419922 435.300201 15572.230469 445.341675 3238.169922 453.311188 32845.039062 471.321381 50240.609375 477.220673 2249.820068 485.335815 8094.910156 489.330292 4131.22998 503.347351 38774.25 521.357666 7569.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016277987 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-proline (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=RQAOFIAJZSZKTK-AAEUAGOBSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277987 SCANS=3629 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016277989 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=RQAOFIAJZSZKTK-AAEUAGOBSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277989 SCANS=3630 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016277991 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C12H20N2O4/c1-5-8(4)11(17)14-10(7(2)3)12(18)13-6-9(15)16/h5,7,10H,6H2,1-4H3,(H,13,18)(H,14,17)(H,15,16)/b8-5+/t10-/m0/s1 INCHIAUX=SNYKDWJKYCMVRA-YVFTVSHDSA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277991 SCANS=3631 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016277993 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-10(6-4-5-8-15)13(20)17-11(9-18)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=ZWUQKJLJRJTYIR-HFCJNZDQSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277993 SCANS=3632 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016277995 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-13(20)18-12(8-10(2)3)15(22)19-14(21)9-11(17)16(23)24/h10-12H,4-9,17H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t11-,12-/m0/s1 INCHIAUX=MZGNUOZSKIAUBG-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277995 SCANS=3633 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016277997 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=HLKUDVPMCGKFHO-XVXXKJFYSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277997 SCANS=3634 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016277999 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(13(18)19)15-12(17)9(3)14-10(16)6-7-20-4/h8-9,11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=GYRKHUMCHSSAOK-QXEWZRGKSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016277999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016277999 SCANS=3635 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016278001 PEPMASS=330.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O INCHI=InChI=1S/C17H19N3O4/c1-10(2)16(23)20-14(17(24)19-9-15(21)22)7-11-8-18-13-6-4-3-5-12(11)13/h3-6,8,14,18H,1,7,9H2,2H3,(H,19,24)(H,20,23)(H,21,22)/t14-/m0/s1 INCHIAUX=IZMBKNYIWWEZEH-AWEZNQCLSA-N PUBMED=AP_218.mzML:scan:2503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278001 SCANS=3636 53.501339 1339.199951 57.452221 1317.609985 62.927052 1201.23999 64.039902 1363.839966 69.070534 1911.579956 87.319733 1530.369995 87.707047 1459.670044 90.977097 5358.169922 96.042992 1355.099976 116.049744 4527.160156 128.049835 4133.080078 134.059753 2018.25 143.06044 4578.850098 144.044464 135279.546875 146.060287 13265.099609 161.046722 2043.02002 162.054947 6818.220215 171.055435 9964.549805 172.039917 1907.839966 174.054642 8667.419922 187.05011 34259.308594 195.819748 1594.420044 195.898361 1792.089966 199.050232 296962.3125 217.06076 8762.589844 220.934479 3259.360107 241.097046 16811.150391 252.217865 1722.47998 255.112289 25829.259766 272.139435 3449.149902 284.103455 12481.419922 298.118408 47518.871094 316.127869 2502.97998 330.186798 11491.490234 340.115692 1649.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016278004 PEPMASS=243.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O4/c1-6(2)9(11(16)17)13-8(14)5-12-10(15)7(3)4/h6,9H,3,5H2,1-2,4H3,(H,12,15)(H,13,14)(H,16,17)/t9-/m0/s1 INCHIAUX=TUYHNKQSKGCMQG-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278004 SCANS=3637 55.055191 3055.090088 59.013882 1499.540039 67.640747 1011.919983 68.071327 1230.26001 69.034332 3015.23999 69.383698 1105.22998 70.065758 1533.130005 71.049812 2701.25 82.029472 2683.52002 82.065727 2437.340088 84.08152 4728.629883 84.996483 1217.310059 85.065361 11391.900391 88.039948 85272.976562 93.070877 1296.030029 96.0448 8883.240234 98.060631 16620.539062 98.497704 1314.27002 102.055389 3395.169922 108.081047 2092.01001 109.089447 1751.290039 110.096916 14814.969727 111.080719 1795.119995 114.055367 20581.380859 126.055573 1467.369995 128.070816 128149.671875 130.086411 188482.765625 136.075882 8921.549805 142.086517 4361.029785 143.081619 2835.540039 144.081055 2670.310059 154.085953 2753.889893 156.102264 1734.079956 164.054596 2029.949951 167.117416 2597.689941 168.101913 41238.988281 174.076004 9602.849609 179.081482 86291.359375 195.8965 1665.329956 211.107651 125163.203125 243.133865 207405.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016278006 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)17-10(2)13(20)16-8-4-3-5-11(15)14(21)22/h10-11H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=RPGFGNQBGYKQHT-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278006 SCANS=3638 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278008 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278008 SCANS=3639 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278010 PEPMASS=285.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-proline (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H20N2O5/c1-8(16)5-6-11(17)14-9(2)12(18)15-7-3-4-10(15)13(19)20/h9-10H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=HMLZVGUIGMXKPM-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278010 SCANS=3640 51.023979 14124.55957 58.692402 10516.910156 59.011009 21878.449219 59.01424 53315.300781 77.039146 27533.609375 79.054993 604268.125 80.664078 11874.620117 85.515282 12418.820312 91.054817 210101.5 92.062241 13283.389648 92.547836 16350.549805 93.070503 32461.320312 95.049591 108059.671875 103.054741 782336.75 105.070351 3624983.75 107.049538 243679.359375 107.078827 26111.849609 107.08596 425600.84375 109.065201 97165.96875 115.054626 147261.6875 117.057617 18285.919922 117.070297 177516.03125 118.065453 92127.851562 119.049133 22415.439453 119.060867 17723.210938 120.057297 880514.25 121.065086 160005.390625 131.060593 32476.490234 133.064987 134226.15625 134.036331 12089.580078 134.060898 13109.719727 135.080566 5739967.0 137.059799 707799.25 145.052887 18814.880859 146.060364 101195.007812 147.044128 802720.375 149.059952 51875.039062 150.091476 206428.546875 160.075836 133960.9375 163.062195 61028.730469 163.112244 14896.959961 164.07045 84874.789062 165.054779 46394.300781 169.429932 11975.830078 177.054779 49031.839844 178.086105 55714.261719 179.070297 6808026.5 193.050339 57002.898438 204.065567 231186.1875 205.04921 37134.890625 207.100555 12853.080078 222.076096 16442188.0 236.091415 28697.519531 240.086899 145261.171875 240.230316 17127.460938 268.117798 201864.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016278012 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)7-13(20)18-12(6-9(2)3)15(22)19-14(21)8-11(17)16(23)24/h9-12H,5-8,17H2,1-4H3,(H,18,20)(H,23,24)(H,19,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=PDMQAHKSZWBYGF-RAMGSTBQSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278012 SCANS=3641 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278014 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-4-5-6-10-14(21)19-13(9-7-8-11-18)16(22)20-15(12(2)3)17(23)24/h12-13,15H,4-11,18H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=UIWJDNQHUMIOIF-ZFWWWQNUSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278014 SCANS=3642 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278016 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278016 SCANS=3643 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278017 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_218.mzML:scan:3497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278017 SCANS=3644 57.008572 1682.329956 62.483089 1854.680054 66.94381 1923.040039 68.8172 1808.849976 69.070641 1889.72998 72.045242 6194.350098 74.097359 10739.160156 75.255836 1813.51001 88.112587 1880.51001 100.076172 23869.320312 107.700378 1969.25 125.306084 2003.310059 133.101273 2242.610107 142.122986 6945.25 156.138214 6333.569824 170.155167 2214.360107 184.168991 2945.050049 336.326019 174911.71875 350.342804 7060.049805 438.4617 3308.159912 683.194946 2370.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016278019 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-threonine_L-proline (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N2O5/c1-4-8(2)12(18)15-11(9(3)17)13(19)16-7-5-6-10(16)14(20)21/h4,9-11,17H,5-7H2,1-3H3,(H,15,18)(H,20,21)/b8-4+/t9-,10+,11+/m1/s1 INCHIAUX=ADMVLYLFNLMIHS-TYKHSRCISA-N PUBMED=AP_218.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278019 SCANS=3645 59.17067 1143.339966 59.840618 1123.900024 92.547218 2415.72998 97.337563 1372.939941 105.070396 6804.609863 106.623268 1246.609985 118.066147 1450.660034 120.056953 1796.48999 130.314651 1383.880005 135.080765 9673.429688 137.05983 1921.859985 138.292511 1349.77002 144.664017 1333.780029 147.569321 1563.76001 179.070282 14297.05957 198.185394 2539.469971 206.339157 1727.609985 222.076035 45632.640625 222.097717 2276.75 246.9888 1257.25 256.988708 1339.709961 282.161407 1782.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016278021 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C16H31N3O4/c1-2-3-4-5-6-10-14(20)18-11-8-7-9-13(17)16(23)19-12-15(21)22/h13H,2-12,17H2,1H3,(H,18,20)(H,19,23)(H,21,22)/t13-/m0/s1 INCHIAUX=BUCWWQHUFOANIF-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278021 SCANS=3646 50.50539 1072.119995 64.902229 1334.73999 69.070717 8955.089844 75.196533 1281.290039 83.086113 5471.140137 84.081497 1926.160034 86.096947 2273.300049 90.977119 2261.149902 93.070183 1919.0 95.085983 1802.01001 98.060417 5135.160156 100.313766 1712.130005 102.055344 2094.189941 110.096703 3896.290039 111.080849 4978.140137 112.068398 1902.630005 112.076103 36874.609375 124.112099 2710.709961 125.096519 2288.610107 125.134148 1360.01001 129.102188 17697.859375 130.086456 2409.179932 135.080673 1720.630005 138.091537 1369.939941 139.074997 8786.620117 144.101715 4595.490234 153.090271 1976.670044 156.102249 10668.0 157.085297 1636.910034 158.117416 8859.099609 161.128738 2068.560059 170.117783 10089.75 174.112473 2014.810059 175.143402 3013.5 188.142609 2553.689941 218.458893 1492.079956 223.180588 2074.429932 239.175079 3347.689941 267.17041 43574.910156 276.108429 1462.400024 281.186035 21586.789062 284.196472 35226.570312 298.212311 23471.109375 313.211395 6053.569824 330.12384 1634.619995 330.238434 2246.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016278023 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278023 SCANS=3647 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278025 PEPMASS=402.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-threonine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H39N3O5/c1-3-4-5-6-7-8-9-13-17(25)22-16(12-10-11-14-21)19(26)23-18(15(2)24)20(27)28/h15-16,18,24H,3-14,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t15-,16+,18+/m1/s1 INCHIAUX=VKPLYFRTOPMMDR-RYRKJORJSA-N PUBMED=AP_218.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278025 SCANS=3648 54.512508 1239.930054 55.00441 1426.390015 57.070709 3026.98999 60.267231 1391.98999 61.414471 1203.079956 62.75478 1228.119995 71.470444 1689.01001 72.081497 3305.0 73.21077 1464.819946 75.982437 1388.369995 82.187103 1599.869995 88.112663 7363.779785 88.200729 1598.77002 93.957253 1525.969971 98.060341 5532.359863 102.055382 4655.009766 113.071342 21492.539062 116.07122 1948.300049 127.086662 4187.049805 127.11171 4496.209961 128.697418 1517.22998 130.086731 3979.290039 144.080856 2929.800049 145.06134 3991.850098 153.517395 1504.880005 155.117828 44979.78125 159.076721 1834.839966 159.112717 1597.430054 160.076508 2466.830078 162.091125 6325.200195 172.075562 13487.549805 184.169357 17851.619141 189.102173 42832.210938 191.847992 1557.099976 198.123657 177303.640625 198.184113 7844.009766 199.107681 2038.23999 200.070969 8380.0 213.123108 13846.179688 217.09668 4208.220215 227.139084 15030.679688 230.14978 12870.360352 244.165421 15339.209961 287.175507 21307.650391 299.142487 1893.650024 304.200226 4726.0 315.167938 2175.25 324.226929 2856.850098 356.254181 19905.740234 370.269501 13435.150391 399.119232 1788.73999 402.270844 10311.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016278027 PEPMASS=402.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)22-16(12-10-11-14-21)19(26)23-17(15-24)20(27)28/h16-17,24H,2-15,21H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=KLFSSQPHFDRGRR-IRXDYDNUSA-N PUBMED=AP_218.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278027 SCANS=3649 54.512508 1239.930054 55.00441 1426.390015 57.070709 3026.98999 60.267231 1391.98999 61.414471 1203.079956 62.75478 1228.119995 71.470444 1689.01001 72.081497 3305.0 73.21077 1464.819946 75.982437 1388.369995 82.187103 1599.869995 88.112663 7363.779785 88.200729 1598.77002 93.957253 1525.969971 98.060341 5532.359863 102.055382 4655.009766 113.071342 21492.539062 116.07122 1948.300049 127.086662 4187.049805 127.11171 4496.209961 128.697418 1517.22998 130.086731 3979.290039 144.080856 2929.800049 145.06134 3991.850098 153.517395 1504.880005 155.117828 44979.78125 159.076721 1834.839966 159.112717 1597.430054 160.076508 2466.830078 162.091125 6325.200195 172.075562 13487.549805 184.169357 17851.619141 189.102173 42832.210938 191.847992 1557.099976 198.123657 177303.640625 198.184113 7844.009766 199.107681 2038.23999 200.070969 8380.0 213.123108 13846.179688 217.09668 4208.220215 227.139084 15030.679688 230.14978 12870.360352 244.165421 15339.209961 287.175507 21307.650391 299.142487 1893.650024 304.200226 4726.0 315.167938 2175.25 324.226929 2856.850098 356.254181 19905.740234 370.269501 13435.150391 399.119232 1788.73999 402.270844 10311.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016278029 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_218.mzML:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278029 SCANS=3650 52.26334 1306.01001 55.028149 1245.390015 74.097168 2217.449951 79.05481 2140.199951 85.14061 1577.160034 90.055527 1879.699951 103.054779 1938.050049 105.070351 14668.5 107.049072 1419.25 107.085693 1695.349976 109.033348 1325.72998 115.768692 1346.130005 120.056976 3844.75 132.077332 1306.839966 135.080505 22101.609375 135.305634 1382.150024 137.059357 1864.969971 142.983719 1338.209961 144.080704 2323.820068 147.044281 3445.040039 153.779358 1366.48999 179.070175 26803.310547 179.720215 1442.530029 222.07605 83706.390625 225.018646 1371.209961 268.263306 5031.379883 304.78949 1706.829956 313.319885 1821.199951 330.887146 1447.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016278030 PEPMASS=402.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)22-14-11-10-12-16(21)19(26)23-17(15-24)20(27)28/h16-17,24H,2-15,21H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=FBBHAALZJSPCEZ-IRXDYDNUSA-N PUBMED=AP_218.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278030 SCANS=3651 54.512508 1239.930054 55.00441 1426.390015 57.070709 3026.98999 60.267231 1391.98999 61.414471 1203.079956 62.75478 1228.119995 71.470444 1689.01001 72.081497 3305.0 73.21077 1464.819946 75.982437 1388.369995 82.187103 1599.869995 88.112663 7363.779785 88.200729 1598.77002 93.957253 1525.969971 98.060341 5532.359863 102.055382 4655.009766 113.071342 21492.539062 116.07122 1948.300049 127.086662 4187.049805 127.11171 4496.209961 128.697418 1517.22998 130.086731 3979.290039 144.080856 2929.800049 145.06134 3991.850098 153.517395 1504.880005 155.117828 44979.78125 159.076721 1834.839966 159.112717 1597.430054 160.076508 2466.830078 162.091125 6325.200195 172.075562 13487.549805 184.169357 17851.619141 189.102173 42832.210938 191.847992 1557.099976 198.123657 177303.640625 198.184113 7844.009766 199.107681 2038.23999 200.070969 8380.0 213.123108 13846.179688 217.09668 4208.220215 227.139084 15030.679688 230.14978 12870.360352 244.165421 15339.209961 287.175507 21307.650391 299.142487 1893.650024 304.200226 4726.0 315.167938 2175.25 324.226929 2856.850098 356.254181 19905.740234 370.269501 13435.150391 399.119232 1788.73999 402.270844 10311.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016278032 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_218.mzML:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278032 SCANS=3652 69.143623 1301.689941 71.086243 3446.879883 89.060432 3127.52002 99.080963 2165.73999 102.055351 6256.5 105.505173 1540.72998 113.070686 1823.030029 114.410789 1517.410034 115.008003 1589.569946 130.086182 6818.370117 130.655823 1636.939941 133.086441 3637.530029 145.458618 1644.23999 155.118011 4336.72998 156.138138 3727.27002 171.340607 1542.829956 177.582184 1614.76001 198.123871 26976.619141 244.165543 10675.80957 290.207153 7193.069824 296.19696 20115.359375 342.238251 4988.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016278034 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_218.mzML:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278034 SCANS=3653 50.151241 1133.040039 57.859669 1499.170044 67.24482 1367.670044 71.086258 4839.720215 72.081429 5608.049805 85.785339 1401.089966 89.060204 3449.98999 98.059647 1385.680054 99.080704 1891.709961 102.05526 4551.890137 105.728783 2110.530029 112.087143 1756.75 113.071114 9633.650391 127.086601 4796.859863 130.086533 3469.280029 133.085785 3914.330078 145.061096 4129.75 155.11792 34548.230469 170.154099 7284.680176 172.143463 3305.709961 173.092285 6071.850098 185.091965 1695.609985 198.123688 70160.117188 227.13887 28571.050781 244.165421 29570.330078 293.473938 1717.650024 324.761475 1727.380005 342.238647 30180.789062 370.287292 2071.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016278036 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_218.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278036 SCANS=3654 52.123051 1655.25 52.532082 1288.339966 55.972092 1354.599976 59.992161 1624.280029 71.086189 1871.849976 75.90696 1424.51001 88.924667 1369.560059 89.060226 3142.840088 99.021248 1679.02002 99.080673 3385.610107 102.055489 8137.560059 113.071358 6535.859863 125.041267 1287.390015 127.907707 1329.829956 130.086365 5587.319824 133.085999 3055.560059 144.101532 1787.449951 155.117981 9912.179688 156.101334 2020.689941 156.138077 10975.5 175.02565 1499.670044 176.291245 1670.670044 189.102524 7634.509766 198.123657 69321.179688 244.165314 9500.490234 253.190231 2394.860107 273.158661 2763.810059 282.150269 1721.050049 287.17511 2690.199951 290.206665 2675.570068 296.196655 27497.230469 342.238281 6940.419922 368.548615 1653.439941 388.262939 1978.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016278038 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-threonine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)13-7-10(17)14-11(8(2)15)12(18)19/h8,11,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,11+/m1/s1 INCHIAUX=JTAGSTKPTUZZIG-KCJUWKMLSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278038 SCANS=3655 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278041 PEPMASS=575.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-tyrosine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(38)36-31(33(39)35-28(2)34(40)41)27-29-23-25-30(37)26-24-29/h23-26,28,31,37H,3-22,27H2,1-2H3,(H,35,39)(H,36,38)(H,40,41)/t28-,31-/m0/s1 INCHIAUX=WWZBQXVYTZUEEE-IZEXYCQBSA-N PUBMED=AP_218.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278041 SCANS=3656 64.672623 1541.800049 65.562469 1639.410034 69.712013 1768.359985 71.086243 2155.209961 75.321602 1678.859985 75.682343 1507.400024 86.09687 4212.299805 88.112732 43726.378906 93.070679 4884.299805 95.086029 4686.689941 102.808708 1921.160034 105.07019 4248.779785 107.085663 3954.949951 109.100708 2330.290039 119.085777 8186.910156 121.064819 2543.76001 121.101334 3117.949951 124.899597 1880.449951 131.08519 4399.629883 132.102142 20036.779297 133.101624 2815.290039 135.116623 4428.419922 143.085571 4157.240234 144.080597 4214.75 145.100845 5493.100098 155.085114 2725.22998 155.118149 3107.949951 157.100952 7729.410156 159.11673 6370.470215 161.095764 2548.429932 161.461533 2117.949951 163.11174 3128.0 168.614655 1849.890015 169.101212 11135.540039 171.081345 4729.390137 171.116272 16752.669922 173.133057 1972.689941 181.100769 3036.939941 183.116913 8090.870117 185.132584 8906.120117 187.110901 3754.300049 188.00795 1975.25 192.095963 2129.540039 195.11702 8116.919922 197.132507 11011.969727 201.126404 2065.580078 207.116287 2563.350098 209.132935 2937.570068 211.148254 8118.629883 213.126709 16752.070312 213.1642 2345.590088 215.141769 4473.370117 221.131973 3839.51001 223.149109 3361.350098 225.163818 6082.189941 227.142868 5758.810059 229.121994 5601.410156 231.138031 2591.0 237.164001 3565.780029 239.143494 7909.899902 241.157104 2342.689941 248.201584 3576.560059 249.164627 4706.77002 251.177246 2712.27002 253.157333 4925.27002 265.15918 3594.540039 265.869049 2647.600098 267.17453 4013.340088 277.195007 12135.799805 279.210083 21586.460938 293.22522 3802.100098 295.205109 2771.350098 295.237305 2642.780029 297.220642 7158.350098 303.21048 10872.69043 321.220825 70198.039062 339.231262 27878.449219 384.966858 2151.909912 408.326233 45987.699219 426.336212 166793.796875 444.345215 15121.120117 557.430115 10685.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016278043 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-serine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-8(18)6-11(19)15-10(7-17)12(20)16-9(13(21)22)4-2-3-5-14/h8-10,17-18H,2-7,14H2,1H3,(H,15,19)(H,16,20)(H,21,22)/t8?,9-,10+/m0/s1 INCHIAUX=MKKXAWIKSBGZAB-CBMCFHRWSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278043 SCANS=3657 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016278045 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-12(8-9-13(18)21)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=FVNLMMUHFKHSME-XVXXKJFYSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278045 SCANS=3658 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278048 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(18)13-7-10(16)17)14-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m1/s1 INCHIAUX=QYBYCVBFIIIRSJ-LDYMZIIASA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278048 SCANS=3659 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278050 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_glycine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(18)13-7-10(16)17)14-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m1/s1 INCHIAUX=QYBYCVBFIIIRSJ-LDYMZIIASA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278050 SCANS=3660 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016278052 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_218.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278052 SCANS=3661 51.937611 1231.920044 53.53677 1350.780029 62.416279 1534.400024 77.805519 1560.599976 82.360268 1564.640015 84.081573 14657.389648 86.097008 9008.94043 91.054802 31193.810547 95.049667 17323.279297 103.054588 1565.0 107.049797 2680.469971 112.112846 1554.670044 118.065277 3431.320068 119.049377 74910.796875 121.065239 4479.509766 123.044258 120809.640625 129.139023 1762.97998 130.086349 4484.589844 136.075745 374867.125 137.059875 2076.449951 144.081024 2108.939941 147.044113 53855.789062 147.113342 2263.389893 160.075806 5834.72998 165.054672 341679.40625 172.075699 7604.390137 173.139572 2050.530029 176.035538 2044.199951 182.081192 337242.9375 186.022552 2845.149902 188.036636 3864.659912 189.101776 4097.72998 199.731506 2019.969971 200.071075 7521.120117 201.673157 1683.099976 204.032196 5595.439941 217.09787 2422.47998 232.025269 1827.640015 247.042633 2004.280029 289.120148 5964.859863 299.1073 2155.25 317.115479 22065.089844 323.418518 1832.599976 346.176392 9972.530273 363.201233 11805.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016278054 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(20-14(21)10-11(2)3)16(22)19-13(17(23)24)8-6-7-9-18/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-,15-/m0/s1 INCHIAUX=PQBMYDJIXFEQAG-YDHLFZDLSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278054 SCANS=3662 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278055 PEPMASS=396.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-tryptophan (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)25-12-7-10-19(25)21(27)24-18(22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=YVGRSIVWKQGZPE-OALUTQOASA-N PUBMED=AP_218.mzML:scan:2744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278055 SCANS=3663 52.652161 1471.420044 57.546341 1639.839966 65.673073 1486.040039 77.380302 1459.599976 92.553574 1620.27002 93.070084 2826.550049 108.347527 1593.380005 117.070053 4416.089844 121.056557 2264.02002 121.065033 40268.859375 132.081406 1853.02002 143.072922 4960.049805 144.080826 265239.625 161.107391 9682.870117 162.322906 1612.22998 187.086746 11242.200195 193.085968 25657.810547 207.591888 1539.810059 210.112137 20324.75 282.117737 1652.430054 396.189636 2073.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016278057 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)17-11(9(3)18)13(20)16-7-5-4-6-10(15)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=NVMPYGOQIXDQJY-VWYCJHECSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278057 SCANS=3664 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278059 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-13(20)19-14(21)9-11(17)15(22)18-12(16(23)24)8-10(2)3/h10-12H,4-9,17H2,1-3H3,(H,18,22)(H,23,24)(H,19,20,21)/t11-,12-/m0/s1 INCHIAUX=DMVGGQNBDBQRQI-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278059 SCANS=3665 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278061 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-9(2)7-12(16(23)24)19-15(22)11(5-6-13(17)20)18-14(21)8-10(3)4/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=JNOKEPAURDTFOG-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278061 SCANS=3666 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278063 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278063 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278063 SCANS=3667 54.971062 1687.930054 55.055111 4474.600098 61.23188 1413.400024 61.265362 1453.48999 91.054817 13987.69043 93.070511 34423.480469 95.049492 7411.609863 100.076302 13744.709961 103.054802 19738.429688 105.045486 2637.0 105.070389 1901.369995 120.080948 1995.48999 121.065109 453842.90625 128.107254 1872.589966 138.091187 12539.969727 149.096268 19762.529297 162.865997 1651.329956 164.070663 29157.800781 165.053757 2119.949951 182.080185 2275.77002 193.086044 60232.761719 198.866608 1719.420044 208.061386 2582.800049 210.112625 42676.96875 220.133148 43375.570312 236.091675 6939.189941 248.164795 25825.380859 264.122345 15412.150391 266.518005 1812.180054 292.154266 360542.28125 332.087677 1760.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016278066 PEPMASS=293.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H16N2O5/c1-9(17)13(19)15-8-12(18)16-11(14(20)21)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,15,19)(H,16,18)(H,20,21)/t11-/m0/s1 INCHIAUX=LRVFQRDHDCIAPA-NSHDSACASA-N PUBMED=AP_218.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278066 SCANS=3668 62.748951 1229.969971 65.315193 1203.5 69.845787 1197.619995 71.732674 1296.51001 74.980713 1492.319946 76.154556 1416.170044 90.977127 1439.52002 95.180702 1616.060059 100.707001 1336.680054 115.054718 12683.629883 115.524712 1378.23999 118.065567 5469.819824 127.476379 1535.560059 129.056992 1590.349976 130.065353 13366.44043 131.07309 22228.210938 133.052475 2164.899902 142.065353 7616.169922 143.072952 18292.419922 144.080658 4663.149902 144.619568 1556.5 145.052139 2258.830078 146.060349 7930.910156 146.096451 2357.100098 147.068787 1776.01001 156.080261 1719.670044 157.076035 33862.179688 157.690857 1527.219971 158.059662 2727.52002 159.067932 78295.617188 160.039246 1815.069946 160.075592 30747.650391 160.133179 4619.560059 160.634781 1463.180054 161.047287 1813.349976 162.092026 1856.819946 170.071564 1423.170044 172.062943 3675.469971 172.075821 1926.170044 173.0466 6804.080078 174.091293 27799.320312 176.070618 4269.859863 184.063248 2253.870117 185.070953 109719.421875 186.054993 14138.990234 189.102524 3629.800049 202.0737 33784.050781 203.081131 5857.27002 213.07663 4167.720215 217.097275 20819.480469 218.081161 261695.59375 226.733994 1642.75 229.060776 49279.230469 233.092285 1591.459961 246.843628 1710.719971 247.103302 1581.680054 247.181366 2124.530029 261.087036 104103.367188 265.190308 2276.679932 293.221741 9773.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016278068 PEPMASS=310.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_glycine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H16N2O5/c1-9(17)13(19)15-8-12(18)16-11(14(20)21)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,15,19)(H,16,18)(H,20,21)/t11-/m0/s1 INCHIAUX=LRVFQRDHDCIAPA-NSHDSACASA-N PUBMED=AP_218.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278068 SCANS=3669 59.661369 1286.699951 60.012501 1192.150024 73.160652 1433.040039 91.054352 1599.180054 99.571243 1585.180054 99.700981 1341.569946 100.918327 1521.390015 108.855583 1282.890015 115.054352 4523.660156 116.391739 1317.530029 123.767342 1535.01001 130.065262 4182.27002 131.072784 6382.22998 142.065308 1669.469971 143.072861 4668.540039 144.080688 2220.790039 146.060379 3127.73999 157.076065 17362.130859 159.067749 32939.429688 160.075684 11713.5 162.091278 2025.920044 172.061768 1710.199951 173.047379 2828.48999 174.091446 16472.849609 176.070358 2340.830078 185.070953 49349.871094 186.054871 5779.040039 189.101593 2588.580078 202.073746 17229.919922 203.080475 2452.52002 213.077194 2754.0 214.469543 1373.699951 217.097336 10152.490234 218.081161 122434.84375 219.100571 1593.589966 229.060944 24390.779297 235.332474 1462.26001 261.086975 112145.476562 293.112976 3808.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016278070 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278070 SCANS=3670 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016278072 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278072 SCANS=3671 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278074 PEPMASS=353.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278074 SCANS=3672 53.039669 2898.629883 57.070808 124410.0625 63.850399 2682.780029 67.055038 16417.910156 68.400993 2659.51001 78.948311 2824.929932 83.007004 2732.26001 86.097221 7679.419922 88.076263 4300.430176 91.054749 93389.242188 93.070427 233846.1875 95.049767 47424.578125 103.054649 163906.40625 105.044868 12204.950195 105.070213 13035.099609 109.101677 41420.210938 120.05645 4766.080078 120.080963 14267.44043 121.065048 3611236.5 122.096161 3418.110107 127.111961 96239.84375 136.075958 3985.870117 138.091385 360858.375 144.080658 16708.910156 144.138412 36319.828125 149.096161 186618.515625 164.070679 4170.359863 165.054718 34098.160156 166.122406 7859.930176 170.153976 28610.650391 172.1698 23019.240234 182.081085 61376.238281 187.180344 5633.169922 193.085953 768318.6875 201.196213 6031.910156 210.112381 835868.0 228.122879 10853.790039 238.215652 7626.879883 255.242249 10775.19043 262.144287 8579.75 264.167023 7228.319824 264.195648 178834.59375 292.226837 433901.6875 308.185364 328964.9375 336.216644 2671647.5 353.13623 3763.620117 353.227814 3995.929932 353.267639 8522.889648 353.312469 6304.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016278076 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278076 SCANS=3673 66.480927 1368.23999 71.086304 7995.549805 77.995201 1208.969971 80.948883 2384.23999 83.697807 1355.140015 90.97744 2904.120117 93.07048 4061.75 99.081749 2107.870117 100.27327 1658.290039 108.8526 1653.449951 121.065033 73582.226562 138.091415 7448.189941 149.096451 2975.48999 182.081711 1686.369995 193.086166 17870.890625 199.669632 1519.819946 210.112534 22452.519531 224.694855 1596.349976 236.165283 4229.080078 240.502594 1505.310059 264.196503 7107.600098 280.154297 7422.02002 308.185394 81475.578125 353.228394 7919.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016278078 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278078 SCANS=3674 56.386311 1318.310059 65.222008 1628.670044 69.130966 1509.369995 71.086327 9104.200195 71.836067 1755.180054 80.525017 1472.280029 80.948502 2619.179932 83.291039 1368.579956 90.977364 1889.150024 91.054916 8222.379883 92.554611 2154.139893 93.070396 18744.990234 95.049629 2957.050049 97.232162 1417.849976 99.081062 12582.5 103.054619 10832.879883 116.107262 2060.199951 121.065002 326507.75 122.893356 1592.98999 137.623154 1609.569946 138.091446 30986.279297 144.138657 3216.530029 149.096191 16591.380859 158.963806 1927.109985 159.926285 1600.930054 165.054352 2408.070068 182.080627 8804.900391 193.085876 87591.34375 195.601959 1718.939941 205.418839 1839.02002 210.112335 94384.953125 226.323853 1985.609985 228.124054 2093.77002 228.203659 1785.900024 236.164612 18223.839844 264.195831 44518.289062 266.08139 1798.619995 280.154297 33661.859375 299.717499 1792.72998 308.185364 298211.28125 325.323883 1612.569946 353.229065 12014.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016278081 PEPMASS=234.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_glycine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C8H12N2O5/c1-4(8(14)15)10-6(12)3-9-7(13)5(2)11/h4H,3H2,1-2H3,(H,9,13)(H,10,12)(H,14,15)/t4-/m0/s1 INCHIAUX=FXZSIFGXOQSNKJ-BYPYZUCNSA-N PUBMED=AP_218.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278081 SCANS=3675 53.84869 1221.47998 59.013821 1181.810059 62.258411 1135.459961 62.950661 1244.920044 69.171494 1007.75 70.065941 44840.820312 71.735138 1347.829956 74.484673 1197.089966 76.039917 3268.540039 80.536133 1048.900024 82.065697 3068.23999 84.081383 8179.470215 84.279266 1272.050049 85.065376 5669.22998 91.502823 1364.349976 96.045013 10776.240234 110.697403 1450.02002 113.071312 28499.199219 114.055267 36296.199219 127.087097 2005.599976 128.07077 320734.90625 139.050247 40538.789062 141.065704 10328.599609 144.080063 1385.140015 145.084259 2884.48999 171.076675 13955.540039 173.092026 5714.899902 185.054871 1491.780029 193.865601 1416.48999 199.071426 3742.850098 217.081757 23877.019531 217.1017 1645.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016278083 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-leucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)17-13(10(4)5)14(19)16-11(15(20)21)8-9(2)3/h9-11,13H,8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=MNXIAIANTIBMHA-AAEUAGOBSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278083 SCANS=3676 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016278084 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-leucine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)17-13(10(4)5)14(19)16-11(15(20)21)8-9(2)3/h9-11,13H,8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=MNXIAIANTIBMHA-AAEUAGOBSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278084 SCANS=3677 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016278086 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-13(9-10(2)3)16(23)19-12(17(24)25)7-8-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CMJGSVJDCQCDDV-SPOOISQMSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278086 SCANS=3678 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278088 PEPMASS=285.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-proline_L-alanine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H20N2O5/c1-8(16)5-6-11(17)15-7-3-4-10(15)12(18)14-9(2)13(19)20/h9-10H,3-7H2,1-2H3,(H,14,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=DCWOWRFPBMRGIG-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278088 SCANS=3679 51.023979 14124.55957 58.692402 10516.910156 59.011009 21878.449219 59.01424 53315.300781 77.039146 27533.609375 79.054993 604268.125 80.664078 11874.620117 85.515282 12418.820312 91.054817 210101.5 92.062241 13283.389648 92.547836 16350.549805 93.070503 32461.320312 95.049591 108059.671875 103.054741 782336.75 105.070351 3624983.75 107.049538 243679.359375 107.078827 26111.849609 107.08596 425600.84375 109.065201 97165.96875 115.054626 147261.6875 117.057617 18285.919922 117.070297 177516.03125 118.065453 92127.851562 119.049133 22415.439453 119.060867 17723.210938 120.057297 880514.25 121.065086 160005.390625 131.060593 32476.490234 133.064987 134226.15625 134.036331 12089.580078 134.060898 13109.719727 135.080566 5739967.0 137.059799 707799.25 145.052887 18814.880859 146.060364 101195.007812 147.044128 802720.375 149.059952 51875.039062 150.091476 206428.546875 160.075836 133960.9375 163.062195 61028.730469 163.112244 14896.959961 164.07045 84874.789062 165.054779 46394.300781 169.429932 11975.830078 177.054779 49031.839844 178.086105 55714.261719 179.070297 6808026.5 193.050339 57002.898438 204.065567 231186.1875 205.04921 37134.890625 207.100555 12853.080078 222.076096 16442188.0 236.091415 28697.519531 240.086899 145261.171875 240.230316 17127.460938 268.117798 201864.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016278090 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-14(21)8-7-12(18)16(23)19-13(17(24)25)9-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZHTRCXMJBKPHQA-SPOOISQMSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278090 SCANS=3680 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278093 PEPMASS=334.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-threonine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-8(18)7-11(20)17-12(9(2)19)13(21)16-10(14(22)23)5-3-4-6-15/h8-10,12,18-19H,3-7,15H2,1-2H3,(H,16,21)(H,17,20)(H,22,23)/t8?,9-,10+,12+/m1/s1 INCHIAUX=WFPBKZZILMKCBZ-YQUAEPEUSA-N PUBMED=AP_218.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278093 SCANS=3681 55.055191 10779.650391 56.01413 1708.449951 58.935188 1411.819946 67.082848 1326.280029 70.065727 2402.179932 74.024437 3830.780029 74.680237 1313.530029 76.294617 1394.400024 84.081078 2894.080078 88.039909 18521.539062 92.54702 2015.48999 96.126579 1690.839966 98.060547 166643.25 102.055351 14735.230469 113.071114 13040.740234 114.055351 3396.379883 116.070877 24979.679688 127.086433 1924.560059 128.071075 2453.840088 130.086319 20336.359375 142.085922 1899.97998 144.101288 2884.800049 153.101959 5262.47998 155.118164 11442.75 159.112808 5477.490234 180.113678 2667.909912 181.097443 1620.560059 198.123627 31906.039062 212.139603 6859.009766 213.123138 20688.630859 224.102814 69109.757812 242.113266 18692.449219 243.133041 1806.0 256.128998 165428.578125 270.144775 72759.117188 271.164825 3268.51001 288.155762 3409.77002 302.170471 4782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016278095 PEPMASS=351.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-threonine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-8(18)7-11(20)17-12(9(2)19)13(21)16-10(14(22)23)5-3-4-6-15/h8-10,12,18-19H,3-7,15H2,1-2H3,(H,16,21)(H,17,20)(H,22,23)/t8?,9-,10+,12+/m1/s1 INCHIAUX=WFPBKZZILMKCBZ-YQUAEPEUSA-N PUBMED=AP_218.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278095 SCANS=3682 55.05513 15161.519531 55.073921 1400.060059 56.01429 1408.790039 70.065941 2646.219971 74.024246 2941.100098 74.969582 1703.310059 84.081398 3918.649902 88.03994 25683.769531 88.757423 1721.630005 92.853157 1473.339966 98.060562 251079.03125 102.055397 23066.300781 105.070732 1750.290039 113.071426 16885.630859 114.055443 5267.77002 116.070976 31733.880859 128.070831 2858.149902 130.086472 31881.669922 144.102295 5140.790039 148.047379 1807.27002 153.102219 3504.209961 155.117722 18741.769531 159.112732 7151.52002 179.070496 6117.279785 180.113297 3557.25 181.096573 2458.040039 195.216919 1634.800049 198.123672 52087.871094 199.107086 1841.319946 206.092789 2080.429932 212.139313 14323.69043 213.123306 29215.810547 224.102768 131707.890625 226.15712 2369.820068 227.139069 2392.050049 242.113449 26268.269531 256.128998 448173.59375 259.318085 1986.329956 270.144714 154497.65625 288.155182 46235.199219 302.170837 43850.789062 334.196564 6036.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016278097 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-4-5-6-10-14(21)20-15(12(2)3)16(22)19-11-8-7-9-13(18)17(23)24/h12-13,15H,4-11,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=NTLKDECYXCXKEU-ZFWWWQNUSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278097 SCANS=3683 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278099 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278099 SCANS=3684 54.034199 1360.849976 57.56245 1206.170044 62.45652 1552.839966 66.216537 1282.150024 84.081467 2315.360107 86.097092 3039.399902 91.054832 12126.509766 103.054581 1455.300049 112.087059 2450.179932 119.049454 30377.980469 121.064957 3398.169922 123.044327 53572.230469 132.456726 1546.810059 136.075775 158957.984375 140.034653 2650.360107 147.044067 26160.359375 158.044708 4139.790039 165.054672 141635.484375 182.081223 131762.34375 232.989059 1977.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016278101 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-asparagine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-4-7(2)5-10(17)15-8(3)12(19)16-11(18)6-9(14)13(20)21/h7-9H,4-6,14H2,1-3H3,(H,15,17)(H,20,21)(H,16,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=WBKAXPJJIHQVNL-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278101 SCANS=3685 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278103 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-11(8-13(17)20)15(22)19-12(16(23)24)7-9(2)3/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,12-/m0/s1 INCHIAUX=GUYQCFJETVGULJ-RAMGSTBQSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278103 SCANS=3686 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278106 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-7-5-4-6-10(15)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=OGTJHRZFQFWOAJ-HJUGMNLHSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278106 SCANS=3687 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278108 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278108 SCANS=3688 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016278110 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278110 SCANS=3689 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278112 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-glutamine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NC(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H23N3O5/c1-2-3-4-7-13(20)18-14(21)9-8-11(17)15(22)19-10-5-6-12(19)16(23)24/h1,11-12H,3-10,17H2,(H,23,24)(H,18,20,21)/t11-,12-/m0/s1 INCHIAUX=SCGMSYBHICRBML-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278112 SCANS=3690 54.341831 1196.829956 54.940479 1204.589966 68.600327 1481.150024 90.64167 1679.719971 108.637154 1266.689941 121.365128 2127.310059 157.076828 3204.310059 159.068146 5073.330078 174.09198 2120.149902 185.070862 15229.830078 202.073959 3784.709961 203.080032 1438.130005 217.096939 3008.590088 218.081116 26178.890625 229.060806 5682.299805 261.087067 43819.390625 261.113464 2703.52002 293.117218 1753.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016278114 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278114 SCANS=3691 54.971062 1687.930054 55.055111 4474.600098 61.23188 1413.400024 61.265362 1453.48999 91.054817 13987.69043 93.070511 34423.480469 95.049492 7411.609863 100.076302 13744.709961 103.054802 19738.429688 105.045486 2637.0 105.070389 1901.369995 120.080948 1995.48999 121.065109 453842.90625 128.107254 1872.589966 138.091187 12539.969727 149.096268 19762.529297 162.865997 1651.329956 164.070663 29157.800781 165.053757 2119.949951 182.080185 2275.77002 193.086044 60232.761719 198.866608 1719.420044 208.061386 2582.800049 210.112625 42676.96875 220.133148 43375.570312 236.091675 6939.189941 248.164795 25825.380859 264.122345 15412.150391 266.518005 1812.180054 292.154266 360542.28125 332.087677 1760.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016278116 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/b7-3+/t10-,11+/m0/s1 INCHIAUX=VMTWMCJFWHDRML-RYBICEQDSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278116 SCANS=3692 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278118 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12+,15-/m1/s1 INCHIAUX=QMIJNHTWAFXILN-UKAJUAJCSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278118 SCANS=3693 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278120 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278120 SCANS=3694 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016278123 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278123 SCANS=3695 69.143623 1301.689941 71.086243 3446.879883 89.060432 3127.52002 99.080963 2165.73999 102.055351 6256.5 105.505173 1540.72998 113.070686 1823.030029 114.410789 1517.410034 115.008003 1589.569946 130.086182 6818.370117 130.655823 1636.939941 133.086441 3637.530029 145.458618 1644.23999 155.118011 4336.72998 156.138138 3727.27002 171.340607 1542.829956 177.582184 1614.76001 198.123871 26976.619141 244.165543 10675.80957 290.207153 7193.069824 296.19696 20115.359375 342.238251 4988.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016278125 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278125 SCANS=3696 50.151241 1133.040039 57.859669 1499.170044 67.24482 1367.670044 71.086258 4839.720215 72.081429 5608.049805 85.785339 1401.089966 89.060204 3449.98999 98.059647 1385.680054 99.080704 1891.709961 102.05526 4551.890137 105.728783 2110.530029 112.087143 1756.75 113.071114 9633.650391 127.086601 4796.859863 130.086533 3469.280029 133.085785 3914.330078 145.061096 4129.75 155.11792 34548.230469 170.154099 7284.680176 172.143463 3305.709961 173.092285 6071.850098 185.091965 1695.609985 198.123688 70160.117188 227.13887 28571.050781 244.165421 29570.330078 293.473938 1717.650024 324.761475 1727.380005 342.238647 30180.789062 370.287292 2071.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016278127 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278127 SCANS=3697 52.123051 1655.25 52.532082 1288.339966 55.972092 1354.599976 59.992161 1624.280029 71.086189 1871.849976 75.90696 1424.51001 88.924667 1369.560059 89.060226 3142.840088 99.021248 1679.02002 99.080673 3385.610107 102.055489 8137.560059 113.071358 6535.859863 125.041267 1287.390015 127.907707 1329.829956 130.086365 5587.319824 133.085999 3055.560059 144.101532 1787.449951 155.117981 9912.179688 156.101334 2020.689941 156.138077 10975.5 175.02565 1499.670044 176.291245 1670.670044 189.102524 7634.509766 198.123657 69321.179688 244.165314 9500.490234 253.190231 2394.860107 273.158661 2763.810059 282.150269 1721.050049 287.17511 2690.199951 290.206665 2675.570068 296.196655 27497.230469 342.238281 6940.419922 368.548615 1653.439941 388.262939 1978.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016278129 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(18-13(21)8-9(2)3)15(22)19-12(20)7-6-11(17)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,18,21)(H,23,24)(H,19,20,22)/t10-,11-,14-/m0/s1 INCHIAUX=GGCKLTSZRUXRKD-MJVIPROJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278129 SCANS=3698 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278131 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)7-14(21)18-11(6-9(2)3)15(22)19-12(16(23)24)8-13(17)20/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,12-/m0/s1 INCHIAUX=VHMQMNSAJUPCJS-RAMGSTBQSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278131 SCANS=3699 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278133 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-12(20)18-14(10(3)5-2)15(22)19-13(21)9-11(17)16(23)24/h10-11,14H,4-9,17H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t10-,11+,14-/m1/s1 INCHIAUX=DARSHEIWDLZLGM-UHIISALHSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278133 SCANS=3700 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278135 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-13(21)19-14(10(3)5-2)15(22)18-11(16(23)24)9-12(17)20/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10-,11-,14-/m0/s1 INCHIAUX=ZNDZCRCDLFYVOE-MJVIPROJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278135 SCANS=3701 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278137 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=ACCDHZNADDAQNK-WDEREUQCSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278137 SCANS=3702 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278138 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278138 SCANS=3703 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278140 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-11(18)17-12(19)8-7-10(15)13(20)16-9(2)14(21)22/h9-10H,3-8,15H2,1-2H3,(H,16,20)(H,21,22)(H,17,18,19)/t9-,10-/m0/s1 INCHIAUX=QFTVQNCWSARHTB-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278140 SCANS=3704 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278143 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)18-14(9(2)3)15(22)19-12(20)7-6-11(17)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,18,21)(H,23,24)(H,19,20,22)/t10?,11-,14-/m0/s1 INCHIAUX=TXCLWWGECUKZLI-UCOFZHQHSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278143 SCANS=3705 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278145 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)18-14(9(2)3)15(22)19-12(20)7-6-11(17)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,18,21)(H,23,24)(H,19,20,22)/t10?,11-,14-/m0/s1 INCHIAUX=TXCLWWGECUKZLI-UCOFZHQHSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278145 SCANS=3706 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278147 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-isoleucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-12(9(3)4)14(19)17-13(15(20)21)10(5)7-2/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=NWRGXXZBBIHOHH-DRZSPHRISA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278147 SCANS=3707 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016278149 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-isoleucine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-12(9(3)4)14(19)17-13(15(20)21)10(5)7-2/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=NWRGXXZBBIHOHH-DRZSPHRISA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278149 SCANS=3708 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016278151 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-12-9-8-10-14(19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=ODVOOZUINFLXCU-YCPHGPKFSA-N PUBMED=AP_218.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278151 SCANS=3709 57.070511 1539.869995 72.081398 2396.23999 85.065269 1849.310059 93.534607 1547.140015 94.683578 1796.810059 98.060822 3020.899902 102.055473 4399.740234 113.071411 10893.709961 127.551857 1427.140015 130.086838 2950.23999 142.122696 11805.379883 149.829498 1751.380005 151.711426 1597.079956 151.892929 1454.300049 155.117905 22603.970703 171.555298 1565.469971 198.123688 88515.460938 201.187561 1531.77002 213.123642 4875.490234 227.138672 8449.650391 230.150772 4492.069824 244.165192 12584.179688 282.181427 3658.110107 291.702179 1776.48999 328.222626 11030.410156 342.23822 5417.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016278153 PEPMASS=374.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-12-9-8-10-14(19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=ODVOOZUINFLXCU-YCPHGPKFSA-N PUBMED=AP_218.mzML:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278153 SCANS=3710 54.653149 1275.98999 69.570442 1291.140015 72.081619 2339.469971 78.309769 1478.829956 113.071388 6926.040039 121.064957 11770.610352 122.06871 7236.189941 127.086502 2661.570068 145.061691 1939.709961 155.117889 18475.259766 159.076797 2027.560059 170.153503 4355.120117 173.091888 2485.800049 198.123718 40671.648438 210.434387 1572.839966 213.123978 5886.569824 227.13913 6430.049805 230.150024 6997.089844 244.165771 7860.109863 263.722412 1746.469971 274.045197 1948.420044 328.224152 8041.220215 342.238251 6221.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016278156 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_218.mzML:scan:3497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278156 SCANS=3711 57.008572 1682.329956 62.483089 1854.680054 66.94381 1923.040039 68.8172 1808.849976 69.070641 1889.72998 72.045242 6194.350098 74.097359 10739.160156 75.255836 1813.51001 88.112587 1880.51001 100.076172 23869.320312 107.700378 1969.25 125.306084 2003.310059 133.101273 2242.610107 142.122986 6945.25 156.138214 6333.569824 170.155167 2214.360107 184.168991 2945.050049 336.326019 174911.71875 350.342804 7060.049805 438.4617 3308.159912 683.194946 2370.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016278159 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)17-10(5-6-11(15)18)13(20)16-9(3)14(21)22/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=BQQSNNQLMHAWFD-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278159 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278159 SCANS=3712 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278160 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_218.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278160 SCANS=3713 51.937611 1231.920044 53.53677 1350.780029 62.416279 1534.400024 77.805519 1560.599976 82.360268 1564.640015 84.081573 14657.389648 86.097008 9008.94043 91.054802 31193.810547 95.049667 17323.279297 103.054588 1565.0 107.049797 2680.469971 112.112846 1554.670044 118.065277 3431.320068 119.049377 74910.796875 121.065239 4479.509766 123.044258 120809.640625 129.139023 1762.97998 130.086349 4484.589844 136.075745 374867.125 137.059875 2076.449951 144.081024 2108.939941 147.044113 53855.789062 147.113342 2263.389893 160.075806 5834.72998 165.054672 341679.40625 172.075699 7604.390137 173.139572 2050.530029 176.035538 2044.199951 182.081192 337242.9375 186.022552 2845.149902 188.036636 3864.659912 189.101776 4097.72998 199.731506 2019.969971 200.071075 7521.120117 201.673157 1683.099976 204.032196 5595.439941 217.09787 2422.47998 232.025269 1827.640015 247.042633 2004.280029 289.120148 5964.859863 299.1073 2155.25 317.115479 22065.089844 323.418518 1832.599976 346.176392 9972.530273 363.201233 11805.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016278163 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)19-13(9(3)6-2)15(22)18-12(20)8-11(17)16(23)24/h9-11,13H,5-8,17H2,1-4H3,(H,19,21)(H,23,24)(H,18,20,22)/t9-,10?,11-,13-/m0/s1 INCHIAUX=XSMNTRVOJMNJNV-KIHYYIAASA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278163 SCANS=3714 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278165 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-9-13(19)16-7-5-4-6-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=SRXUMIQOENPWJH-DTIOYNMSSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278165 SCANS=3715 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016278167 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-glutamine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-13(21)19-14(10(2)3)15(22)18-11(16(23)24)8-9-12(17)20/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=BLRJXGYUSJGSSH-FZMZJTMJSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278167 SCANS=3716 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278169 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-13(21)19-14(10(2)3)15(22)18-11(16(23)24)8-9-12(17)20/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=BLRJXGYUSJGSSH-FZMZJTMJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278169 SCANS=3717 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278171 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278171 SCANS=3718 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278173 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_218.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278173 SCANS=3719 54.034199 1360.849976 57.56245 1206.170044 62.45652 1552.839966 66.216537 1282.150024 84.081467 2315.360107 86.097092 3039.399902 91.054832 12126.509766 103.054581 1455.300049 112.087059 2450.179932 119.049454 30377.980469 121.064957 3398.169922 123.044327 53572.230469 132.456726 1546.810059 136.075775 158957.984375 140.034653 2650.360107 147.044067 26160.359375 158.044708 4139.790039 165.054672 141635.484375 182.081223 131762.34375 232.989059 1977.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016278175 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)17-11(7-4-5-8-15)14(21)16-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=BNVYKNCKIHOAOW-DTIOYNMSSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278175 SCANS=3720 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016278177 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-alanine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-4-5-7(2)11(18)16-9(6-10(14)17)12(19)15-8(3)13(20)21/h7-9H,4-6H2,1-3H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t7?,8-,9-/m0/s1 INCHIAUX=VVXPIUIBQUBWCG-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278177 SCANS=3721 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278180 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-12(20)18-14(10(3)5-2)15(22)19-13(21)9-11(17)16(23)24/h10-11,14H,4-9,17H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t10-,11-,14-/m0/s1 INCHIAUX=DARSHEIWDLZLGM-MJVIPROJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278180 SCANS=3722 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278182 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=XKYWZENSJJUPFY-WHOFXGATSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278182 SCANS=3723 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278184 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278184 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278184 SCANS=3724 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278186 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-proline_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-9(2)13(15(21)22)16-14(20)11-5-4-8-17(11)12(19)7-6-10(3)18/h9,11,13H,4-8H2,1-3H3,(H,16,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=CYFTVMFCMBVTMX-AAEUAGOBSA-N PUBMED=AP_218.mzML:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278186 SCANS=3725 52.26334 1306.01001 55.028149 1245.390015 74.097168 2217.449951 79.05481 2140.199951 85.14061 1577.160034 90.055527 1879.699951 103.054779 1938.050049 105.070351 14668.5 107.049072 1419.25 107.085693 1695.349976 109.033348 1325.72998 115.768692 1346.130005 120.056976 3844.75 132.077332 1306.839966 135.080505 22101.609375 135.305634 1382.150024 137.059357 1864.969971 142.983719 1338.209961 144.080704 2323.820068 147.044281 3445.040039 153.779358 1366.48999 179.070175 26803.310547 179.720215 1442.530029 222.07605 83706.390625 225.018646 1371.209961 268.263306 5031.379883 304.78949 1706.829956 313.319885 1821.199951 330.887146 1447.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016278188 PEPMASS=243.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O4/c1-4-5-6-9(14)12-7(2)10(15)13-8(3)11(16)17/h4,7-8H,1,5-6H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)/t7-,8-/m0/s1 INCHIAUX=MZMWSXVTKQNMFT-YUMQZZPRSA-N PUBMED=AP_218.mzML:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278188 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278188 SCANS=3726 55.055191 3055.090088 59.013882 1499.540039 67.640747 1011.919983 68.071327 1230.26001 69.034332 3015.23999 69.383698 1105.22998 70.065758 1533.130005 71.049812 2701.25 82.029472 2683.52002 82.065727 2437.340088 84.08152 4728.629883 84.996483 1217.310059 85.065361 11391.900391 88.039948 85272.976562 93.070877 1296.030029 96.0448 8883.240234 98.060631 16620.539062 98.497704 1314.27002 102.055389 3395.169922 108.081047 2092.01001 109.089447 1751.290039 110.096916 14814.969727 111.080719 1795.119995 114.055367 20581.380859 126.055573 1467.369995 128.070816 128149.671875 130.086411 188482.765625 136.075882 8921.549805 142.086517 4361.029785 143.081619 2835.540039 144.081055 2670.310059 154.085953 2753.889893 156.102264 1734.079956 164.054596 2029.949951 167.117416 2597.689941 168.101913 41238.988281 174.076004 9602.849609 179.081482 86291.359375 195.8965 1665.329956 211.107651 125163.203125 243.133865 207405.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016278190 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_glycine_L-proline (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-7-8-9-12-16(21)19-14-17(22)20-13-10-11-15(20)18(23)24/h2,15H,1,3-14H2,(H,19,21)(H,23,24)/t15-/m0/s1 INCHIAUX=UHENFOBHSQBMFE-HNNXBMFYSA-N PUBMED=AP_218.mzML:scan:2140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278190 SCANS=3727 71.086357 15427.599609 71.089592 1533.73999 77.366737 1463.680054 79.055237 3409.090088 84.414528 1609.079956 91.05529 2464.199951 92.547653 3071.72998 97.106148 1443.390015 99.08139 3106.179932 102.118431 1310.26001 103.055107 4677.540039 105.070374 19199.25 107.050812 1788.189941 107.086037 2387.669922 115.055283 1942.849976 117.070129 1555.329956 119.020622 1587.119995 120.057533 4181.319824 121.065208 2801.939941 133.419556 1654.599976 133.84317 1503.959961 135.080627 37480.730469 135.090256 2227.060059 137.060242 4513.97998 147.044479 4608.47998 160.076416 6744.850098 161.078995 9906.900391 179.070297 71267.507812 188.108337 1463.920044 189.110962 1852.349976 196.096848 48560.539062 203.081497 3807.73999 204.084946 9652.730469 232.096848 2010.619995 232.116837 2291.800049 233.101089 5904.870117 246.661713 1590.52002 250.180359 2336.97998 276.107178 9604.019531 294.169922 154312.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016278192 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-9(2)7-12(18-14(21)8-10(3)4)15(22)19-11(16(23)24)5-6-13(17)20/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=PMHMVMQBLNGNFV-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278192 SCANS=3728 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278193 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H20N2O4/c1-4-5-6-9(15)13-7-10(16)14-11(8(2)3)12(17)18/h4,8,11H,1,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t11-/m0/s1 INCHIAUX=LQKGAQCJYKWROQ-NSHDSACASA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278193 SCANS=3729 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016278195 PEPMASS=556.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-25-22-21-23-27(32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=FFTZUSAMEPOMPA-NSOVKSMOSA-N PUBMED=AP_218.mzML:scan:3268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278195 SCANS=3730 62.535851 1904.430054 62.822498 1619.410034 82.9683 1714.400024 92.553619 2137.469971 98.060623 2298.800049 113.071541 14416.429688 116.071083 2313.399902 143.78508 1934.800049 144.081009 7824.560059 155.117889 17862.220703 166.725067 1982.430054 198.123749 104994.242188 199.107574 2407.179932 227.139069 6331.140137 244.165649 8293.099609 253.198807 2116.800049 276.962952 1804.329956 324.326355 18479.699219 334.711273 2137.51001 464.384796 2633.840088 510.426056 9400.679688 530.468933 2202.969971 559.584717 2079.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278197 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-10(6-4-5-8-15)13(20)17-11(9-18)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=JMLRMXQQGVVGPT-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278197 SCANS=3731 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278199 PEPMASS=328.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-glutamine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H21N3O6/c1-2-3-4-5-12(20)16-10(8-18)13(21)17-9(14(22)23)6-7-11(15)19/h1,9-10,18H,3-8H2,(H2,15,19)(H,16,20)(H,17,21)(H,22,23)/t9-,10+/m0/s1 INCHIAUX=RZYAKFLDYRQIOR-VHSXEESVSA-N PUBMED=AP_218.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278199 SCANS=3732 50.755901 1378.400024 52.607239 1095.599976 55.965729 1131.939941 67.167793 1409.400024 74.535957 1215.939941 81.895302 1417.719971 93.070663 5617.109863 103.054901 2815.820068 107.603172 1353.430054 121.065063 68272.007812 124.044113 1522.880005 130.53093 1517.369995 136.597092 1394.22998 149.096802 2492.540039 150.85408 1290.72998 164.070526 31392.210938 164.083054 2687.52002 169.720337 1389.290039 180.139114 1597.400024 191.876083 1440.26001 192.102112 3163.040039 193.08551 7620.890137 208.061066 6175.549805 219.400009 1520.290039 222.076553 2167.669922 227.22171 2810.679932 236.067505 2781.22998 236.091583 59144.628906 268.117401 1627.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016278202 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-glutamine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H23N3O5/c1-2-3-4-7-14(21)19-10-5-6-12(19)15(22)18-13(20)9-8-11(17)16(23)24/h1,11-12H,3-10,17H2,(H,23,24)(H,18,20,22)/t11-,12-/m0/s1 INCHIAUX=BFWYVTIPNCWGHW-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278202 SCANS=3733 54.341831 1196.829956 54.940479 1204.589966 68.600327 1481.150024 90.64167 1679.719971 108.637154 1266.689941 121.365128 2127.310059 157.076828 3204.310059 159.068146 5073.330078 174.09198 2120.149902 185.070862 15229.830078 202.073959 3784.709961 203.080032 1438.130005 217.096939 3008.590088 218.081116 26178.890625 229.060806 5682.299805 261.087067 43819.390625 261.113464 2703.52002 293.117218 1753.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016278204 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-threonine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)13-7(3)11(17)14-10(8(4)15)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=MINLALDNFOWYLL-XKSSXDPKSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278204 SCANS=3734 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278206 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-asparagine_L-valine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-7(2)5-11(19)16-9(6-10(15)18)13(20)17-12(8(3)4)14(21)22/h7-9,12H,5-6H2,1-4H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=HCTGXABHKOLJQF-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278206 SCANS=3735 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278208 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-8-12(4)15(21)20-14(11(2)3)16(22)19-10-7-6-9-13(18)17(23)24/h11-14H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=RTXITQPSGMDEJG-TTZKSVMKSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278208 SCANS=3736 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278210 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-lysine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-8(2)11(18)16-10(7-17)12(19)15-9(13(20)21)5-3-4-6-14/h9-10,17H,1,3-7,14H2,2H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+/m0/s1 INCHIAUX=DQWLTQMCVPOEBU-VHSXEESVSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278210 SCANS=3737 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278212 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)19-13(10-11(2)3)16(23)20-15(22)9-8-12(18)17(24)25/h11-13H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=LRGYDVJXIRPDPH-STQMWFEESA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278212 SCANS=3738 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278214 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)19-13(9(3)6-2)15(22)18-11(16(23)24)8-12(17)20/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t9-,10?,11-,13-/m0/s1 INCHIAUX=CKGBRIUNLOOVRW-KIHYYIAASA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278214 SCANS=3739 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278216 PEPMASS=535.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-3-4-5-12-15-25(33)16-13-10-8-6-7-9-11-14-17-28(35)31-23(2)29(36)32-27(30(37)38)22-24-18-20-26(34)21-19-24/h18-21,23,25,27,33-34H,3-17,22H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)/t23-,25?,27-/m0/s1 INCHIAUX=YMEHJOGDVCXHQT-TUHPKIPDSA-N PUBMED=AP_218.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278216 SCANS=3740 53.33886 1383.719971 56.599178 1398.72998 58.377781 1784.72998 69.070686 4221.930176 76.637222 1774.959961 80.52507 1790.199951 81.070419 2086.72998 86.09684 2346.98999 88.039917 11342.700195 91.054802 2454.909912 93.070503 4083.919922 95.085907 5923.410156 105.070107 3235.060059 107.086456 2341.209961 107.568916 1994.880005 112.075996 9055.200195 119.085869 3656.810059 121.065292 2568.459961 127.086746 2208.320068 129.102402 35751.070312 131.085602 3155.23999 133.101288 3485.969971 135.117142 2099.469971 143.085403 6128.930176 144.102188 10336.419922 145.101089 3141.540039 155.085251 4480.100098 157.101456 7975.700195 159.117035 5326.870117 161.128555 43561.339844 169.101105 12116.299805 171.0802 4514.470215 171.116699 19644.820312 173.13298 2026.52002 181.100586 3315.790039 183.116989 7092.669922 185.095795 5110.100098 185.132217 9684.150391 195.11734 14483.709961 197.132172 12346.0 199.148361 2708.639893 209.132385 5456.299805 211.147827 5756.459961 213.127106 15307.389648 215.143341 3645.149902 221.132004 5524.240234 223.147888 7020.370117 225.163467 3092.189941 227.14241 3797.689941 229.121857 11982.110352 235.147919 4800.149902 237.162949 2613.590088 239.143814 9588.209961 247.149399 4197.870117 251.177765 3308.350098 253.157928 5157.47998 262.923431 2819.080078 265.158813 3026.379883 267.173737 3048.48999 277.194824 13992.459961 279.178101 3611.75 279.210632 14817.839844 293.22757 2334.360107 297.221039 7624.200195 303.21109 7874.120117 321.221283 58316.550781 339.231476 17994.400391 357.244385 2679.370117 441.345886 14147.69043 449.315735 17011.890625 459.35849 10707.959961 467.327515 35966.289062 481.338776 4032.570068 485.33786 59905.011719 499.352295 13181.679688 503.344696 4101.100098 517.36377 49139.410156 535.374695 11366.25 545.178406 2097.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016278218 PEPMASS=535.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-alanine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-3-4-5-12-15-25(33)16-13-10-8-6-7-9-11-14-17-28(35)31-23(2)29(36)32-27(30(37)38)22-24-18-20-26(34)21-19-24/h18-21,23,25,27,33-34H,3-17,22H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)/t23-,25?,27-/m0/s1 INCHIAUX=YMEHJOGDVCXHQT-TUHPKIPDSA-N PUBMED=AP_218.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278218 SCANS=3741 52.804321 1508.150024 53.818729 1472.839966 67.078308 1688.349976 68.868752 1887.079956 72.081444 3078.129883 85.311951 1746.619995 87.396019 1623.459961 92.553673 3938.820068 95.085983 5622.52002 98.060471 7523.890137 102.055321 2889.969971 105.070328 2043.880005 107.085777 3038.600098 113.522827 1984.400024 115.087021 16215.679688 116.071152 3893.820068 119.085678 4580.319824 121.100998 2177.51001 131.085236 2894.830078 133.101959 2696.340088 143.08609 5610.149902 144.102066 12830.769531 145.101273 2967.149902 155.085281 3526.949951 157.101059 5837.950195 159.116898 4231.029785 161.128387 23046.169922 169.101379 13983.679688 171.081345 2276.699951 171.117355 17207.369141 173.132584 2810.100098 183.116989 4512.060059 185.096176 2494.189941 185.132217 9419.110352 195.117111 8331.509766 197.13266 9746.5 207.117935 3057.040039 207.699066 1992.959961 209.13208 4837.22998 211.148361 5083.569824 213.126816 13204.339844 215.143234 5127.109863 221.13269 3115.47998 223.148621 7552.299805 225.164108 2861.429932 227.143402 5367.609863 229.122269 10377.879883 235.1483 4495.589844 237.163925 5737.899902 239.143738 9617.910156 247.149124 3416.659912 247.177597 2042.72998 253.159012 3277.040039 257.153259 3073.600098 261.163055 2373.110107 265.157776 3917.709961 277.193848 14256.259766 279.175812 4697.709961 279.210785 19046.0 293.226898 3482.719971 297.220978 8476.650391 303.210907 9023.129883 321.220947 64351.769531 339.230652 22458.699219 427.332184 27142.279297 435.300598 20048.929688 445.340912 8881.570312 453.311646 32242.640625 471.32251 60721.5 489.331055 4972.47998 499.353302 6262.299805 517.362793 33335.710938 535.317627 45650.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016278220 PEPMASS=557.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-alanine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-3-4-5-12-15-25(33)16-13-10-8-6-7-9-11-14-17-28(35)31-23(2)29(36)32-27(30(37)38)22-24-18-20-26(34)21-19-24/h18-21,23,25,27,33-34H,3-17,22H2,1-2H3,(H,31,35)(H,32,36)(H,37,38)/t23-,25?,27-/m0/s1 INCHIAUX=YMEHJOGDVCXHQT-TUHPKIPDSA-N PUBMED=AP_218.mzML:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278220 SCANS=3742 52.76104 1777.430054 56.054852 1784.900024 64.190376 1777.920044 81.071022 2123.969971 83.08606 2582.75 93.070534 3225.189941 95.086197 5127.580078 105.070053 3445.830078 109.101669 2272.73999 119.085777 6031.259766 121.065071 109261.90625 131.085388 1877.310059 133.101532 2125.899902 135.117172 4070.790039 136.075745 9169.280273 138.0914 46632.878906 143.085449 6135.310059 145.101593 3537.310059 155.085785 4044.23999 157.101532 4524.189941 159.116409 4877.359863 163.110931 2200.72998 169.101364 12036.110352 171.079834 3213.139893 171.116837 21918.230469 183.117126 9181.740234 185.132477 10891.169922 195.116791 13493.599609 197.132477 18094.189453 199.148849 3464.550049 207.117966 3622.620117 209.132828 7081.97998 211.14859 8394.75 213.126968 18820.509766 215.143478 5212.75 217.156754 2364.189941 221.132828 3625.649902 223.148804 6917.689941 225.164413 3884.909912 227.14357 5248.879883 229.12204 13508.040039 229.157928 2785.389893 235.148575 4406.279785 237.164062 7063.089844 239.14296 14997.19043 241.158676 3435.679932 247.149277 3456.469971 251.179169 4127.459961 253.158432 4275.410156 261.162476 2555.23999 263.180267 3151.0 265.158966 2373.159912 267.172913 4392.660156 277.194031 10459.589844 279.176666 5428.509766 279.211243 24835.740234 293.227112 3221.830078 297.222168 7865.819824 303.209381 14477.709961 321.221497 57914.859375 339.231781 23209.970703 350.212891 5429.140137 458.305695 16250.980469 476.315765 39283.679688 494.326508 157238.8125 512.337097 63822.75 557.356567 106500.820312 565.028687 2761.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016278223 PEPMASS=330.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H19N3O4/c1-10(2)16(22)19-9-15(21)20-14(17(23)24)7-11-8-18-13-6-4-3-5-12(11)13/h3-6,8,14,18H,1,7,9H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m0/s1 INCHIAUX=JCEWMPFASMSDGL-AWEZNQCLSA-N PUBMED=AP_218.mzML:scan:2503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278223 SCANS=3743 53.501339 1339.199951 57.452221 1317.609985 62.927052 1201.23999 64.039902 1363.839966 69.070534 1911.579956 87.319733 1530.369995 87.707047 1459.670044 90.977097 5358.169922 96.042992 1355.099976 116.049744 4527.160156 128.049835 4133.080078 134.059753 2018.25 143.06044 4578.850098 144.044464 135279.546875 146.060287 13265.099609 161.046722 2043.02002 162.054947 6818.220215 171.055435 9964.549805 172.039917 1907.839966 174.054642 8667.419922 187.05011 34259.308594 195.819748 1594.420044 195.898361 1792.089966 199.050232 296962.3125 217.06076 8762.589844 220.934479 3259.360107 241.097046 16811.150391 252.217865 1722.47998 255.112289 25829.259766 272.139435 3449.149902 284.103455 12481.419922 298.118408 47518.871094 316.127869 2502.97998 330.186798 11491.490234 340.115692 1649.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016278228 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278228 SCANS=3744 69.143623 1301.689941 71.086243 3446.879883 89.060432 3127.52002 99.080963 2165.73999 102.055351 6256.5 105.505173 1540.72998 113.070686 1823.030029 114.410789 1517.410034 115.008003 1589.569946 130.086182 6818.370117 130.655823 1636.939941 133.086441 3637.530029 145.458618 1644.23999 155.118011 4336.72998 156.138138 3727.27002 171.340607 1542.829956 177.582184 1614.76001 198.123871 26976.619141 244.165543 10675.80957 290.207153 7193.069824 296.19696 20115.359375 342.238251 4988.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016278230 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278230 SCANS=3745 50.151241 1133.040039 57.859669 1499.170044 67.24482 1367.670044 71.086258 4839.720215 72.081429 5608.049805 85.785339 1401.089966 89.060204 3449.98999 98.059647 1385.680054 99.080704 1891.709961 102.05526 4551.890137 105.728783 2110.530029 112.087143 1756.75 113.071114 9633.650391 127.086601 4796.859863 130.086533 3469.280029 133.085785 3914.330078 145.061096 4129.75 155.11792 34548.230469 170.154099 7284.680176 172.143463 3305.709961 173.092285 6071.850098 185.091965 1695.609985 198.123688 70160.117188 227.13887 28571.050781 244.165421 29570.330078 293.473938 1717.650024 324.761475 1727.380005 342.238647 30180.789062 370.287292 2071.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016278232 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278232 SCANS=3746 52.123051 1655.25 52.532082 1288.339966 55.972092 1354.599976 59.992161 1624.280029 71.086189 1871.849976 75.90696 1424.51001 88.924667 1369.560059 89.060226 3142.840088 99.021248 1679.02002 99.080673 3385.610107 102.055489 8137.560059 113.071358 6535.859863 125.041267 1287.390015 127.907707 1329.829956 130.086365 5587.319824 133.085999 3055.560059 144.101532 1787.449951 155.117981 9912.179688 156.101334 2020.689941 156.138077 10975.5 175.02565 1499.670044 176.291245 1670.670044 189.102524 7634.509766 198.123657 69321.179688 244.165314 9500.490234 253.190231 2394.860107 273.158661 2763.810059 282.150269 1721.050049 287.17511 2690.199951 290.206665 2675.570068 296.196655 27497.230469 342.238281 6940.419922 368.548615 1653.439941 388.262939 1978.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016278234 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-threonine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)16-7-5-4-6-10(15)13(20)17-11(9(3)18)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=DRUIDWICARTUQL-VWYCJHECSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278234 SCANS=3747 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278236 PEPMASS=535.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_D-serine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(35)31-27(23-33)29(36)32-26(30(37)38)22-24-18-20-25(34)21-19-24/h18-21,26-27,33-34H,2-17,22-23H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t26-,27+/m0/s1 INCHIAUX=MZUNJSKCAWFJAI-RRPNLBNLSA-N PUBMED=AP_218.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278236 SCANS=3748 53.33886 1383.719971 56.599178 1398.72998 58.377781 1784.72998 69.070686 4221.930176 76.637222 1774.959961 80.52507 1790.199951 81.070419 2086.72998 86.09684 2346.98999 88.039917 11342.700195 91.054802 2454.909912 93.070503 4083.919922 95.085907 5923.410156 105.070107 3235.060059 107.086456 2341.209961 107.568916 1994.880005 112.075996 9055.200195 119.085869 3656.810059 121.065292 2568.459961 127.086746 2208.320068 129.102402 35751.070312 131.085602 3155.23999 133.101288 3485.969971 135.117142 2099.469971 143.085403 6128.930176 144.102188 10336.419922 145.101089 3141.540039 155.085251 4480.100098 157.101456 7975.700195 159.117035 5326.870117 161.128555 43561.339844 169.101105 12116.299805 171.0802 4514.470215 171.116699 19644.820312 173.13298 2026.52002 181.100586 3315.790039 183.116989 7092.669922 185.095795 5110.100098 185.132217 9684.150391 195.11734 14483.709961 197.132172 12346.0 199.148361 2708.639893 209.132385 5456.299805 211.147827 5756.459961 213.127106 15307.389648 215.143341 3645.149902 221.132004 5524.240234 223.147888 7020.370117 225.163467 3092.189941 227.14241 3797.689941 229.121857 11982.110352 235.147919 4800.149902 237.162949 2613.590088 239.143814 9588.209961 247.149399 4197.870117 251.177765 3308.350098 253.157928 5157.47998 262.923431 2819.080078 265.158813 3026.379883 267.173737 3048.48999 277.194824 13992.459961 279.178101 3611.75 279.210632 14817.839844 293.22757 2334.360107 297.221039 7624.200195 303.21109 7874.120117 321.221283 58316.550781 339.231476 17994.400391 357.244385 2679.370117 441.345886 14147.69043 449.315735 17011.890625 459.35849 10707.959961 467.327515 35966.289062 481.338776 4032.570068 485.33786 59905.011719 499.352295 13181.679688 503.344696 4101.100098 517.36377 49139.410156 535.374695 11366.25 545.178406 2097.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016278237 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-12(7-8-13(18)21)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=XMJNUKKTJSUDIT-IMBDAFASSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278237 SCANS=3749 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278239 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-alanine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-SXNZSPLWSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278239 SCANS=3750 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278240 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)22-13-8-11-17(22)19(24)21-16(20(25)26)14-15-9-6-4-7-10-15/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=DQORURXXOAAQJN-IRXDYDNUSA-N PUBMED=AP_218.mzML:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278240 SCANS=3751 50.986488 1255.319946 52.794449 1161.170044 53.532261 1164.810059 63.978821 1175.540039 88.740433 1538.829956 90.97728 17256.830078 91.05481 6294.939941 93.070419 9952.679688 93.785797 1628.599976 95.050179 1614.790039 100.955711 1485.290039 103.054688 17192.019531 105.070442 6810.220215 105.191277 1619.23999 119.073174 20770.349609 120.081062 233848.03125 121.065033 178563.984375 131.0858 11764.879883 138.080673 3150.52002 138.09137 62461.339844 146.06012 35816.660156 148.112106 80234.3125 160.825714 1606.670044 164.070465 13437.799805 179.45134 1592.099976 192.101883 334800.5625 220.095993 1977.390015 220.934341 16134.349609 288.922424 2731.75 311.138336 4715.029785 318.591431 1833.209961 357.179596 2131.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016278242 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278242 SCANS=3752 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016278243 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278243 SCANS=3753 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278246 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-proline (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-9(2)8-11(16-13(18)10(3)4)14(19)17-7-5-6-12(17)15(20)21/h9,11-12H,3,5-8H2,1-2,4H3,(H,16,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=OXTHIAHWPRRFIE-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278246 SCANS=3754 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016278248 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)10-14(21)20-15(11(2)3)16(22)19-9-7-6-8-13(18)17(23)24/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=OLSBGFPGKHVMTI-MHEXWIEDSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278248 SCANS=3755 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278250 PEPMASS=324.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-asparagine_L-proline (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H21N3O5/c1-2-3-4-7-13(20)17-10(9-12(16)19)14(21)18-8-5-6-11(18)15(22)23/h1,10-11H,3-9H2,(H2,16,19)(H,17,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=QPRUDKGFCPELEF-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278250 SCANS=3756 57.430511 1287.459961 95.923668 1644.569946 115.054672 3595.800049 118.065376 2565.51001 128.582336 1575.150024 130.064789 1978.589966 131.073334 4566.490234 133.053314 2042.359985 142.065262 3106.610107 143.072983 5394.970215 144.080597 1632.719971 146.059784 1865.790039 148.07518 1867.449951 157.076096 11483.160156 159.067902 31864.830078 160.075531 12990.519531 174.090988 12116.990234 176.070755 1736.540039 179.586731 1728.130005 184.064651 1790.97998 185.070999 43976.179688 186.05545 4751.660156 189.101837 2151.050049 202.073654 14367.099609 203.081528 2313.300049 213.076584 1596.579956 217.097275 12004.290039 218.081177 113809.75 229.06076 20542.75 261.086945 97540.609375 278.149841 1808.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016278252 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=QMIJNHTWAFXILN-IMBDAFASSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278252 SCANS=3757 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278253 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-lysine_L-valine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-8(2)11(14(21)22)17-13(20)10(15)6-4-5-7-16-12(19)9(3)18/h8,10-11H,4-7,15H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=OTFKNQNWPOBUJN-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278253 SCANS=3758 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278255 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-7-5-4-6-10(15)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11+/m0/s1 INCHIAUX=OGTJHRZFQFWOAJ-WSAUGYEQSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278255 SCANS=3759 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278256 PEPMASS=285.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-proline (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H20N2O5/c1-7(2)11(17)14-10(8(3)16)12(18)15-6-4-5-9(15)13(19)20/h8-10,16H,1,4-6H2,2-3H3,(H,14,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=JSJOZWODNZSIKO-UTLUCORTSA-N PUBMED=AP_218.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278256 SCANS=3760 51.023979 14124.55957 58.692402 10516.910156 59.011009 21878.449219 59.01424 53315.300781 77.039146 27533.609375 79.054993 604268.125 80.664078 11874.620117 85.515282 12418.820312 91.054817 210101.5 92.062241 13283.389648 92.547836 16350.549805 93.070503 32461.320312 95.049591 108059.671875 103.054741 782336.75 105.070351 3624983.75 107.049538 243679.359375 107.078827 26111.849609 107.08596 425600.84375 109.065201 97165.96875 115.054626 147261.6875 117.057617 18285.919922 117.070297 177516.03125 118.065453 92127.851562 119.049133 22415.439453 119.060867 17723.210938 120.057297 880514.25 121.065086 160005.390625 131.060593 32476.490234 133.064987 134226.15625 134.036331 12089.580078 134.060898 13109.719727 135.080566 5739967.0 137.059799 707799.25 145.052887 18814.880859 146.060364 101195.007812 147.044128 802720.375 149.059952 51875.039062 150.091476 206428.546875 160.075836 133960.9375 163.062195 61028.730469 163.112244 14896.959961 164.07045 84874.789062 165.054779 46394.300781 169.429932 11975.830078 177.054779 49031.839844 178.086105 55714.261719 179.070297 6808026.5 193.050339 57002.898438 204.065567 231186.1875 205.04921 37134.890625 207.100555 12853.080078 222.076096 16442188.0 236.091415 28697.519531 240.086899 145261.171875 240.230316 17127.460938 268.117798 201864.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016278258 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_218.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278258 SCANS=3761 59.547649 1742.589966 60.902721 1481.52002 65.039909 2074.100098 71.572418 1840.349976 77.039612 2798.850098 77.750237 1646.97998 79.05481 5670.839844 91.054642 12063.280273 92.547287 4405.660156 93.070503 22793.089844 94.081993 1914.550049 95.049797 7515.939941 103.054672 126147.460938 105.044693 2441.030029 107.049477 33706.621094 118.066612 2663.129883 120.08107 2798028.75 121.065224 2950.110107 128.006104 1905.469971 129.617691 1928.949951 131.049271 89068.273438 148.076233 2749.379883 149.059784 86608.523438 164.920593 4010.360107 166.086288 1669400.625 167.070633 3430.179932 176.760712 2202.790039 290.214752 2029.51001 295.075348 2699.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016278260 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_218.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278260 SCANS=3762 56.19236 1302.089966 63.691978 1220.51001 69.603203 1562.189941 70.508942 1383.560059 84.081596 1629.150024 106.058167 1558.25 117.632057 1521.959961 129.317093 1346.930054 160.074936 1779.630005 188.032425 3495.469971 188.068222 156873.078125 259.485291 1445.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016278261 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-alanine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)19-12-9-8-10-14(18)16(22)20-13(2)17(23)24/h13-14H,3-12,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=NSWSLVZBYSFOLB-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278261 SCANS=3763 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278262 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)17-12(9-10(2)3)14(19)16-11(4)15(20)21/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=XFYHXFHBYXFZJY-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278262 SCANS=3764 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016278264 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-alanine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)17-12(9-10(2)3)14(19)16-11(4)15(20)21/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=XFYHXFHBYXFZJY-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278264 SCANS=3765 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016278266 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-10(2)14(16(23)24)19-15(22)12(6-4-5-9-17)18-13(21)8-7-11(3)20/h10,12,14H,4-9,17H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=YTRSLNQRTMHIEY-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278266 SCANS=3766 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278268 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=XKYWZENSJJUPFY-OSAQELSMSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278268 SCANS=3767 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278270 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)18-11(6-7-12(17)20)15(22)19-14(9(2)3)16(23)24/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,14-/m0/s1 INCHIAUX=PBYSGPKTPWUAGP-UCOFZHQHSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278270 SCANS=3768 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278272 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)18-11(6-7-12(17)20)15(22)19-14(9(2)3)16(23)24/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,14-/m0/s1 INCHIAUX=PBYSGPKTPWUAGP-UCOFZHQHSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278272 SCANS=3769 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278274 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278274 SCANS=3770 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016278275 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278275 SCANS=3771 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278277 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_218.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278277 SCANS=3772 51.60955 1129.359985 53.348869 980.669983 53.540001 1029.829956 53.5481 1127.719971 60.070389 1229.780029 64.879753 1274.920044 70.065933 107456.007812 70.736252 1261.219971 72.081673 2865.25 76.125267 1214.829956 77.281517 1180.089966 84.081383 4538.549805 86.096909 2456.199951 90.055428 3528.179932 93.609596 1284.02002 98.097107 2480.22998 105.562057 1377.599976 112.11245 6262.629883 116.070938 464986.3125 127.122276 1678.25 129.138947 3270.77002 130.065155 12609.519531 138.103683 1456.290039 172.060196 2571.550049 185.128922 4358.209961 197.19223 1733.0 199.123611 4963.120117 209.960876 1389.469971 241.935806 1324.98999 273.16214 3078.449951 273.208374 1755.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016278279 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-leucine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-11(2)9-14(17(23)24)20-16(22)13(18)7-5-6-8-19-15(21)10-12(3)4/h11-14H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=SCGCKDXVVRIITE-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278279 SCANS=3773 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278281 PEPMASS=307.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-proline (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H22N2O4/c1-2-3-4-9-14(19)17-10-5-7-12(17)15(20)18-11-6-8-13(18)16(21)22/h1,12-13H,3-11H2,(H,21,22)/t12-,13-/m0/s1 INCHIAUX=QFWIGNMRLGVFRN-STQMWFEESA-N PUBMED=AP_218.mzML:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278281 SCANS=3774 53.53447 1450.609985 57.316719 1199.27002 57.680759 1207.880005 59.709301 1612.76001 65.094307 1189.849976 70.065887 13333.740234 74.097427 1319.199951 98.096878 4676.959961 108.823608 1455.75 112.878983 1373.180054 114.055199 4903.939941 116.07103 1405.579956 121.065063 39485.140625 128.070724 3406.040039 130.193329 1250.810059 139.564743 1399.25 142.086395 80611.953125 146.081223 5850.870117 170.081558 2535.679932 171.616928 1361.969971 197.12764 2104.72998 220.132675 2040.170044 243.170349 13501.480469 261.122437 18207.289062 261.145172 1459.369995 307.165405 2801.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016278283 PEPMASS=307.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-proline (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H22N2O4/c1-2-3-4-9-14(19)17-10-5-7-12(17)15(20)18-11-6-8-13(18)16(21)22/h1,12-13H,3-11H2,(H,21,22)/t12-,13-/m0/s1 INCHIAUX=QFWIGNMRLGVFRN-STQMWFEESA-N PUBMED=AP_218.mzML:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278283 SCANS=3775 58.548309 1263.76001 70.581993 1434.01001 77.039909 1497.790039 79.054962 17175.789062 80.020393 1428.780029 91.054863 6813.220215 92.553047 2596.649902 95.049606 4023.379883 103.048523 2139.360107 103.054787 20535.880859 105.070374 93513.492188 107.049461 5074.25 107.08596 12705.69043 112.075943 1893.849976 115.054527 3204.610107 117.07 6240.259766 120.057381 20727.669922 121.064781 3318.399902 135.080582 133387.046875 137.059906 20528.769531 147.044052 21159.789062 154.471298 1466.280029 179.070251 114212.148438 196.096512 4506.799805 222.076096 4277.779785 268.057587 1557.550049 290.13858 264556.25 END IONS BEGIN IONS TITLE=CCMSLIB00016278285 PEPMASS=394.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H31N3O5/c1-13(2)11-18(25)22-16(5-3-4-10-21)19(26)23-17(20(27)28)12-14-6-8-15(24)9-7-14/h6-9,13,16-17,24H,3-5,10-12,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=IHHCYBGRWSFRAR-IRXDYDNUSA-N PUBMED=AP_218.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278285 SCANS=3776 51.349049 1464.650024 52.232521 1214.22998 58.732578 1353.609985 69.07077 1848.209961 77.756599 1353.920044 91.025482 1414.26001 101.656738 1465.319946 102.700287 1520.290039 103.05471 3434.340088 105.070763 1545.140015 109.709976 1652.560059 112.076332 3022.199951 119.073563 4953.089844 120.081047 55031.441406 129.102142 12412.980469 131.086365 2180.949951 146.060242 13820.870117 148.112152 18587.800781 148.122223 1860.339966 156.331802 1668.199951 158.118469 3076.370117 164.070633 2792.149902 172.512985 1902.359985 175.144257 14029.740234 175.947266 1609.329956 192.101852 114127.242188 220.097687 6140.930176 230.757492 1716.219971 302.151093 8107.279785 309.827698 1737.170044 333.69635 1753.310059 348.191254 12842.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016278288 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(19-13(21)8-9(2)3)15(22)18-11(16(23)24)6-7-12(17)20/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10-,11-,14-/m0/s1 INCHIAUX=GUNOTMBBDIEXJI-MJVIPROJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278288 SCANS=3777 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278290 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=UVVCVMXHJYQZKM-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278290 SCANS=3778 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278292 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_218.mzML:scan:3497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278292 SCANS=3779 57.008572 1682.329956 62.483089 1854.680054 66.94381 1923.040039 68.8172 1808.849976 69.070641 1889.72998 72.045242 6194.350098 74.097359 10739.160156 75.255836 1813.51001 88.112587 1880.51001 100.076172 23869.320312 107.700378 1969.25 125.306084 2003.310059 133.101273 2242.610107 142.122986 6945.25 156.138214 6333.569824 170.155167 2214.360107 184.168991 2945.050049 336.326019 174911.71875 350.342804 7060.049805 438.4617 3308.159912 683.194946 2370.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016278293 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-serine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-8(18)6-11(19)15-10(7-17)12(20)16-9(13(21)22)4-2-3-5-14/h8-10,17-18H,2-7,14H2,1H3,(H,15,19)(H,16,20)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=MKKXAWIKSBGZAB-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278293 SCANS=3780 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016278295 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-threonine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H22N2O5/c1-5-7-10(18)15-11(8(3)6-2)13(19)16-12(9(4)17)14(20)21/h8-9,11-12,17H,6H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,11-,12-/m0/s1 INCHIAUX=NYVPTPMPZUSANH-QCMRWSPLSA-N PUBMED=AP_218.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278295 SCANS=3781 59.17067 1143.339966 59.840618 1123.900024 92.547218 2415.72998 97.337563 1372.939941 105.070396 6804.609863 106.623268 1246.609985 118.066147 1450.660034 120.056953 1796.48999 130.314651 1383.880005 135.080765 9673.429688 137.05983 1921.859985 138.292511 1349.77002 144.664017 1333.780029 147.569321 1563.76001 179.070282 14297.05957 198.185394 2539.469971 206.339157 1727.609985 222.076035 45632.640625 222.097717 2276.75 246.9888 1257.25 256.988708 1339.709961 282.161407 1782.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016278297 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278297 SCANS=3782 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278300 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-glutamine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-12(20)18-14(10(2)3)15(22)19-13(21)9-8-11(17)16(23)24/h10-11,14H,4-9,17H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t11-,14-/m0/s1 INCHIAUX=NGPWKCWYHLECHB-FZMZJTMJSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278300 SCANS=3783 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278302 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-12(20)18-14(10(2)3)15(22)19-13(21)9-8-11(17)16(23)24/h10-11,14H,4-9,17H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t11-,14-/m0/s1 INCHIAUX=NGPWKCWYHLECHB-FZMZJTMJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278302 SCANS=3784 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278304 PEPMASS=535.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-serine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(35)31-27(23-33)29(36)32-26(30(37)38)22-24-18-20-25(34)21-19-24/h18-21,26-27,33-34H,2-17,22-23H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t26-,27-/m0/s1 INCHIAUX=MZUNJSKCAWFJAI-SVBPBHIXSA-N PUBMED=AP_218.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278304 SCANS=3785 53.33886 1383.719971 56.599178 1398.72998 58.377781 1784.72998 69.070686 4221.930176 76.637222 1774.959961 80.52507 1790.199951 81.070419 2086.72998 86.09684 2346.98999 88.039917 11342.700195 91.054802 2454.909912 93.070503 4083.919922 95.085907 5923.410156 105.070107 3235.060059 107.086456 2341.209961 107.568916 1994.880005 112.075996 9055.200195 119.085869 3656.810059 121.065292 2568.459961 127.086746 2208.320068 129.102402 35751.070312 131.085602 3155.23999 133.101288 3485.969971 135.117142 2099.469971 143.085403 6128.930176 144.102188 10336.419922 145.101089 3141.540039 155.085251 4480.100098 157.101456 7975.700195 159.117035 5326.870117 161.128555 43561.339844 169.101105 12116.299805 171.0802 4514.470215 171.116699 19644.820312 173.13298 2026.52002 181.100586 3315.790039 183.116989 7092.669922 185.095795 5110.100098 185.132217 9684.150391 195.11734 14483.709961 197.132172 12346.0 199.148361 2708.639893 209.132385 5456.299805 211.147827 5756.459961 213.127106 15307.389648 215.143341 3645.149902 221.132004 5524.240234 223.147888 7020.370117 225.163467 3092.189941 227.14241 3797.689941 229.121857 11982.110352 235.147919 4800.149902 237.162949 2613.590088 239.143814 9588.209961 247.149399 4197.870117 251.177765 3308.350098 253.157928 5157.47998 262.923431 2819.080078 265.158813 3026.379883 267.173737 3048.48999 277.194824 13992.459961 279.178101 3611.75 279.210632 14817.839844 293.22757 2334.360107 297.221039 7624.200195 303.21109 7874.120117 321.221283 58316.550781 339.231476 17994.400391 357.244385 2679.370117 441.345886 14147.69043 449.315735 17011.890625 459.35849 10707.959961 467.327515 35966.289062 481.338776 4032.570068 485.33786 59905.011719 499.352295 13181.679688 503.344696 4101.100098 517.36377 49139.410156 535.374695 11366.25 545.178406 2097.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016278305 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278305 SCANS=3786 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278308 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-8-5-4-6-10(15)13(20)17-11(9-18)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=FZWCNIHSXOPPDM-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278308 SCANS=3787 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278310 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278310 SCANS=3788 59.57119 1358.5 80.141319 1173.079956 80.658188 1197.400024 90.055656 2130.209961 91.05468 1764.969971 93.070503 5214.879883 103.054703 2667.780029 121.065079 68933.773438 144.080887 4765.370117 149.0961 3369.73999 164.070663 35604.910156 165.054184 1448.079956 192.102036 4043.550049 193.086227 9801.259766 208.060562 5072.459961 236.09166 67362.039062 268.263428 3724.370117 296.176178 3185.699951 313.321838 2807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016278312 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-12(20)18-13(21)8-11(17)15(22)19-14(16(23)24)10(4)6-2/h9-11,14H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t9?,10-,11-,14-/m0/s1 INCHIAUX=VCTXFTUPNBCSAD-BPSLWTDRSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278312 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278312 SCANS=3789 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278314 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-alanine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)16-8-4-3-5-11(15)13(20)17-10(2)14(21)22/h10-11H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=SVZPFUPCSZDMMK-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278314 SCANS=3790 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278316 PEPMASS=380.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N3O5/c1-13(23)11-17(24)21-15(9-5-6-10-20)18(25)22-16(19(26)27)12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16,23H,5-6,9-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t13?,15-,16-/m0/s1 INCHIAUX=VBOSRVWHDOUXOK-FMYDAXTQSA-N PUBMED=AP_218.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278316 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278316 SCANS=3791 51.659981 1355.670044 51.908989 1224.829956 52.23983 1570.709961 85.102242 1419.51001 89.060143 2218.75 92.553886 3100.320068 105.070396 2122.209961 112.07618 3793.97998 119.073303 3524.530029 119.659721 1595.47998 120.080887 4614.529785 129.102402 19840.589844 130.086227 1517.380005 134.096329 3021.879883 146.060028 54694.761719 151.452484 1721.790039 164.069733 1882.660034 172.479233 1638.02002 175.144272 6921.509766 178.086166 89233.09375 182.147675 1752.410034 190.098511 1688.530029 191.082825 2040.609985 201.022827 1494.099976 206.080536 3650.02002 232.075333 3406.469971 233.07933 5543.75 250.088196 2017.439941 251.089752 4258.660156 302.150085 4824.560059 334.176514 15614.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016278318 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-12(20)18-13(21)9-8-11(17)15(22)19-14(10(2)3)16(23)24/h10-11,14H,4-9,17H2,1-3H3,(H,19,22)(H,23,24)(H,18,20,21)/t11-,14-/m0/s1 INCHIAUX=DRXMCAMAIJEVAX-FZMZJTMJSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278318 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278318 SCANS=3792 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278320 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-12(20)18-13(21)9-8-11(17)15(22)19-14(10(2)3)16(23)24/h10-11,14H,4-9,17H2,1-3H3,(H,19,22)(H,23,24)(H,18,20,21)/t11-,14-/m0/s1 INCHIAUX=DRXMCAMAIJEVAX-FZMZJTMJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278320 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278320 SCANS=3793 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278322 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278322 SCANS=3794 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016278324 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278324 SCANS=3795 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278326 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-13(21)19-14(10(4)6-2)15(22)18-11(16(23)24)8-12(17)20/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t9?,10-,11+,14-/m1/s1 INCHIAUX=CFOBENFZRKLYFH-UWFZAAFLSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278326 SCANS=3796 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278328 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-13(21)18-11(8-12(17)20)15(22)19-14(16(23)24)10(4)6-2/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t9?,10-,11-,14-/m0/s1 INCHIAUX=JYIJGPQIJFBRRA-BPSLWTDRSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278328 SCANS=3797 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278330 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-11(2)9-14(20-15(21)10-12(3)4)16(22)19-8-6-5-7-13(18)17(23)24/h11-14H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=ZXNVCOGFJYWHET-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278330 SCANS=3798 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278333 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)16-8-5-4-7-11(15)14(21)17-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=RSUGCSBJPXURJD-DTIOYNMSSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278333 SCANS=3799 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016278335 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H20N2O4/c1-6(2)9(14-10(15)7(3)4)11(16)13-8(5)12(17)18/h6,8-9H,3H2,1-2,4-5H3,(H,13,16)(H,14,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=FKLKZMMPJIXHII-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278335 SCANS=3800 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016278338 PEPMASS=285.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H20N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h1,8-9,11,16H,5-7H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=FJTOPPBTQQGCTM-NGZCFLSTSA-N PUBMED=AP_218.mzML:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278338 SCANS=3801 51.024052 16522.179688 52.489948 15892.530273 53.03949 40124.140625 55.018841 18700.210938 57.353378 12269.269531 75.543953 13612.870117 77.038979 82271.039062 79.006828 14151.389648 79.054909 32486.070312 84.176903 13370.910156 84.565842 13490.400391 91.054871 808134.8125 93.070503 1715656.625 95.049713 240867.171875 96.406357 15272.849609 103.054733 1121704.625 105.045052 105352.976562 105.069977 96715.429688 107.049568 37242.898438 118.065514 19102.089844 119.049454 103257.96875 121.065117 22913022.0 135.043884 100272.132812 135.07048 18454.689453 135.079803 86896.210938 136.076065 16418.230469 146.06015 429680.78125 146.071121 24953.769531 147.044266 155752.71875 147.079895 25655.050781 149.096222 1050513.125 157.876373 14670.139648 163.063141 50053.179688 164.070618 9376456.0 165.054718 557978.1875 174.091568 45046.269531 179.070908 95341.226562 192.101898 841058.125 193.086044 2635730.75 208.060547 1657813.875 222.076279 208382.875 224.127396 35672.640625 226.07132 66918.90625 236.091766 15237552.0 254.101883 83986.367188 268.117767 353618.125 END IONS BEGIN IONS TITLE=CCMSLIB00016278339 PEPMASS=285.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-alanine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H20N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h1,8-9,11,16H,5-7H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=FJTOPPBTQQGCTM-NGZCFLSTSA-N PUBMED=AP_218.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278339 SCANS=3802 51.023979 14124.55957 58.692402 10516.910156 59.011009 21878.449219 59.01424 53315.300781 77.039146 27533.609375 79.054993 604268.125 80.664078 11874.620117 85.515282 12418.820312 91.054817 210101.5 92.062241 13283.389648 92.547836 16350.549805 93.070503 32461.320312 95.049591 108059.671875 103.054741 782336.75 105.070351 3624983.75 107.049538 243679.359375 107.078827 26111.849609 107.08596 425600.84375 109.065201 97165.96875 115.054626 147261.6875 117.057617 18285.919922 117.070297 177516.03125 118.065453 92127.851562 119.049133 22415.439453 119.060867 17723.210938 120.057297 880514.25 121.065086 160005.390625 131.060593 32476.490234 133.064987 134226.15625 134.036331 12089.580078 134.060898 13109.719727 135.080566 5739967.0 137.059799 707799.25 145.052887 18814.880859 146.060364 101195.007812 147.044128 802720.375 149.059952 51875.039062 150.091476 206428.546875 160.075836 133960.9375 163.062195 61028.730469 163.112244 14896.959961 164.07045 84874.789062 165.054779 46394.300781 169.429932 11975.830078 177.054779 49031.839844 178.086105 55714.261719 179.070297 6808026.5 193.050339 57002.898438 204.065567 231186.1875 205.04921 37134.890625 207.100555 12853.080078 222.076096 16442188.0 236.091415 28697.519531 240.086899 145261.171875 240.230316 17127.460938 268.117798 201864.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016278341 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-13(21)19-14(10(3)5-2)15(22)18-11(16(23)24)9-12(17)20/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10-,11+,14-/m1/s1 INCHIAUX=ZNDZCRCDLFYVOE-UHIISALHSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278341 SCANS=3803 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278343 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:1989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278343 SCANS=3804 58.114761 1398.569946 67.055153 1657.119995 69.070732 2363.360107 91.048973 1950.670044 91.054817 34392.339844 92.554688 3059.050049 93.070473 67750.09375 95.049744 17080.169922 103.054703 47547.511719 105.044991 6426.180176 105.070862 1411.920044 112.076073 24620.369141 116.239761 1580.079956 121.065048 620563.25 149.096008 17011.779297 155.900696 1445.51001 164.070282 7677.509766 168.475525 1489.75 193.086166 32646.929688 197.844009 1871.920044 210.1129 6953.47998 232.133514 25654.630859 245.46199 1885.599976 260.165009 2361.320068 261.752441 1637.920044 276.122284 7497.759766 297.538391 1766.410034 304.154144 440636.90625 316.560211 1706.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278345 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-alanine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-4-7(2)5-11(18)16-9(6-10(14)17)12(19)15-8(3)13(20)21/h7-9H,4-6H2,1-3H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t7?,8-,9-/m0/s1 INCHIAUX=PIAFONBSIVLLTM-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278345 SCANS=3805 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278348 PEPMASS=402.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)23-17(15-24)19(26)22-14-11-10-12-16(21)20(27)28/h16-17,24H,2-15,21H2,1H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=VDPXEUBGPQGLOH-IRXDYDNUSA-N PUBMED=AP_218.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278348 SCANS=3806 54.512508 1239.930054 55.00441 1426.390015 57.070709 3026.98999 60.267231 1391.98999 61.414471 1203.079956 62.75478 1228.119995 71.470444 1689.01001 72.081497 3305.0 73.21077 1464.819946 75.982437 1388.369995 82.187103 1599.869995 88.112663 7363.779785 88.200729 1598.77002 93.957253 1525.969971 98.060341 5532.359863 102.055382 4655.009766 113.071342 21492.539062 116.07122 1948.300049 127.086662 4187.049805 127.11171 4496.209961 128.697418 1517.22998 130.086731 3979.290039 144.080856 2929.800049 145.06134 3991.850098 153.517395 1504.880005 155.117828 44979.78125 159.076721 1834.839966 159.112717 1597.430054 160.076508 2466.830078 162.091125 6325.200195 172.075562 13487.549805 184.169357 17851.619141 189.102173 42832.210938 191.847992 1557.099976 198.123657 177303.640625 198.184113 7844.009766 199.107681 2038.23999 200.070969 8380.0 213.123108 13846.179688 217.09668 4208.220215 227.139084 15030.679688 230.14978 12870.360352 244.165421 15339.209961 287.175507 21307.650391 299.142487 1893.650024 304.200226 4726.0 315.167938 2175.25 324.226929 2856.850098 356.254181 19905.740234 370.269501 13435.150391 399.119232 1788.73999 402.270844 10311.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016278350 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-threonine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N2O5/c1-5-6-11(18)15-10(7-8(2)3)13(19)16-12(9(4)17)14(20)21/h8-10,12,17H,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=VBTTYGZYSZWXTI-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278350 SCANS=3807 59.17067 1143.339966 59.840618 1123.900024 92.547218 2415.72998 97.337563 1372.939941 105.070396 6804.609863 106.623268 1246.609985 118.066147 1450.660034 120.056953 1796.48999 130.314651 1383.880005 135.080765 9673.429688 137.05983 1921.859985 138.292511 1349.77002 144.664017 1333.780029 147.569321 1563.76001 179.070282 14297.05957 198.185394 2539.469971 206.339157 1727.609985 222.076035 45632.640625 222.097717 2276.75 246.9888 1257.25 256.988708 1339.709961 282.161407 1782.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016278352 PEPMASS=310.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-glutamine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H19N3O5/c1-2-4-12(19)16-9(6-7-11(15)18)13(20)17-8-3-5-10(17)14(21)22/h9-10H,3,5-8H2,1H3,(H2,15,18)(H,16,19)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=HOTBUNJPMVBQDN-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278352 SCANS=3808 59.661369 1286.699951 60.012501 1192.150024 73.160652 1433.040039 91.054352 1599.180054 99.571243 1585.180054 99.700981 1341.569946 100.918327 1521.390015 108.855583 1282.890015 115.054352 4523.660156 116.391739 1317.530029 123.767342 1535.01001 130.065262 4182.27002 131.072784 6382.22998 142.065308 1669.469971 143.072861 4668.540039 144.080688 2220.790039 146.060379 3127.73999 157.076065 17362.130859 159.067749 32939.429688 160.075684 11713.5 162.091278 2025.920044 172.061768 1710.199951 173.047379 2828.48999 174.091446 16472.849609 176.070358 2340.830078 185.070953 49349.871094 186.054871 5779.040039 189.101593 2588.580078 202.073746 17229.919922 203.080475 2452.52002 213.077194 2754.0 214.469543 1373.699951 217.097336 10152.490234 218.081161 122434.84375 219.100571 1593.589966 229.060944 24390.779297 235.332474 1462.26001 261.086975 112145.476562 293.112976 3808.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016278354 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-12(6-7-14(18)21)16(23)20-13(17(24)25)8-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=YXZHMUGTAJNSTO-SPOOISQMSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278354 SCANS=3809 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278356 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=SWGIYJWNBRFPFH-HFCJNZDQSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278356 SCANS=3810 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278358 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(19-15(22)8-7-12(3)21)16(23)20-13(17(24)25)6-4-5-9-18/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=YXLDYMPTMRMRLH-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278358 SCANS=3811 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278361 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-isoleucine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C12H20N2O4/c1-5-8(4)10(12(17)18)14-9(15)6-13-11(16)7(2)3/h8,10H,2,5-6H2,1,3-4H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=PTTADYIHDXBHCS-WPRPVWTQSA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278361 SCANS=3812 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016278363 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-proline (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H20N2O4/c1-8(2)6-10(15)13-7-11(16)14-5-3-4-9(14)12(17)18/h8-9H,3-7H2,1-2H3,(H,13,15)(H,17,18)/t9-/m0/s1 INCHIAUX=GIKIAZCRVKHXEC-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278363 SCANS=3813 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016278366 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)19-13(9(2)3)15(22)18-11(16(23)24)7-8-12(17)20/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10?,11-,13-/m0/s1 INCHIAUX=HOKYFZXPODSQFM-KUNJKIHDSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278366 SCANS=3814 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278367 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)19-13(9(2)3)15(22)18-11(16(23)24)7-8-12(17)20/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10?,11-,13-/m0/s1 INCHIAUX=HOKYFZXPODSQFM-KUNJKIHDSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278367 SCANS=3815 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278369 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-alanine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=VUYWGCKJUNIHEM-GVXVVHGQSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278369 SCANS=3816 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016278371 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=VUYWGCKJUNIHEM-GVXVVHGQSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278371 SCANS=3817 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016278373 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-serine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-22-7-5-11(18)16-10(8-17)12(19)15-6-3-2-4-9(14)13(20)21/h9-10,17H,2-8,14H2,1H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+/m0/s1 INCHIAUX=YUNCSAYVABSCCD-VHSXEESVSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278373 SCANS=3818 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016278375 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)19-13(9(3)6-2)15(22)18-12(20)8-11(17)16(23)24/h9-11,13H,5-8,17H2,1-4H3,(H,19,21)(H,23,24)(H,18,20,22)/t9-,10?,11+,13-/m1/s1 INCHIAUX=XSMNTRVOJMNJNV-JERFEKOUSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278375 SCANS=3819 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278377 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(15-11(16)5-6-20-4)12(17)14-9(3)13(18)19/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=ZYDANUUPVLIHDL-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278377 SCANS=3820 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016278379 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_glycine (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-7-8-9-12-16(21)20-13-10-11-15(20)18(24)19-14-17(22)23/h2,15H,1,3-14H2,(H,19,24)(H,22,23)/t15-/m0/s1 INCHIAUX=PVKJQOSOXJIJSS-HNNXBMFYSA-N PUBMED=AP_218.mzML:scan:2140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278379 SCANS=3821 71.086357 15427.599609 71.089592 1533.73999 77.366737 1463.680054 79.055237 3409.090088 84.414528 1609.079956 91.05529 2464.199951 92.547653 3071.72998 97.106148 1443.390015 99.08139 3106.179932 102.118431 1310.26001 103.055107 4677.540039 105.070374 19199.25 107.050812 1788.189941 107.086037 2387.669922 115.055283 1942.849976 117.070129 1555.329956 119.020622 1587.119995 120.057533 4181.319824 121.065208 2801.939941 133.419556 1654.599976 133.84317 1503.959961 135.080627 37480.730469 135.090256 2227.060059 137.060242 4513.97998 147.044479 4608.47998 160.076416 6744.850098 161.078995 9906.900391 179.070297 71267.507812 188.108337 1463.920044 189.110962 1852.349976 196.096848 48560.539062 203.081497 3807.73999 204.084946 9652.730469 232.096848 2010.619995 232.116837 2291.800049 233.101089 5904.870117 246.661713 1590.52002 250.180359 2336.97998 276.107178 9604.019531 294.169922 154312.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016278382 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_218.mzML:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278382 SCANS=3822 59.57119 1358.5 80.141319 1173.079956 80.658188 1197.400024 90.055656 2130.209961 91.05468 1764.969971 93.070503 5214.879883 103.054703 2667.780029 121.065079 68933.773438 144.080887 4765.370117 149.0961 3369.73999 164.070663 35604.910156 165.054184 1448.079956 192.102036 4043.550049 193.086227 9801.259766 208.060562 5072.459961 236.09166 67362.039062 268.263428 3724.370117 296.176178 3185.699951 313.321838 2807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016278384 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)18-11(8-12(17)20)15(22)19-13(16(23)24)9(3)6-2/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t9-,10?,11-,13-/m0/s1 INCHIAUX=VGOSGNUFNBVRHF-KIHYYIAASA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278384 SCANS=3823 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278387 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C12H20N2O4/c1-4-5-6-9(15)14-11(8(2)3)12(18)13-7-10(16)17/h4,8,11H,1,5-7H2,2-3H3,(H,13,18)(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=DEGAEXYRYHYUJX-NSHDSACASA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278387 SCANS=3824 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016278388 PEPMASS=493.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25+,27-/m1/s1 INCHIAUX=GHJAVEOAJPIQCK-OWUIDRKTSA-N PUBMED=AP_218.mzML:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278388 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278388 SCANS=3825 64.369789 1400.26001 86.09697 2443.72998 88.112717 12154.240234 92.554527 6744.490234 105.070763 1628.560059 110.064636 1686.650024 129.255646 1731.660034 157.101059 3983.959961 169.100937 3918.399902 171.116882 7028.430176 177.477646 2012.089966 185.133148 4415.819824 195.116806 3269.550049 197.132767 6244.200195 213.127396 4986.709961 221.133881 3297.949951 223.147186 2948.080078 229.121414 3939.370117 237.162933 2955.679932 239.143463 2851.580078 247.568512 1918.869995 277.193176 3147.649902 279.210876 7047.620117 288.921875 1900.52002 297.222046 3996.159912 303.210999 4277.149902 321.220856 17781.859375 339.231628 8616.490234 393.665894 1934.920044 400.44696 2092.469971 408.324219 6144.560059 426.335846 19742.630859 444.346771 56821.5 462.357666 16589.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016278390 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-leucine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O4/c1-7(2)5-9(12(17)18)14-10(15)6-13-11(16)8(3)4/h7,9H,3,5-6H2,1-2,4H3,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=KGAQADVDOWJMLR-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278390 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278390 SCANS=3826 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016278392 PEPMASS=341.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-methionine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)18-10-6-7-13(18)15(20)17-12(16(21)22)9-11-23-2/h1,12-13H,4-11H2,2H3,(H,17,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=RHOGOAFUKYYEEH-STQMWFEESA-N PUBMED=AP_218.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278392 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278392 SCANS=3827 61.011532 19635.509766 66.613907 1367.869995 75.229134 1421.920044 90.891296 1530.589966 90.977226 1996.76001 102.867027 1412.949951 121.065033 41521.539062 128.070755 28367.890625 129.138931 1334.160034 131.428894 1473.640015 137.392746 1676.449951 138.091568 11796.519531 146.081177 2947.540039 173.091736 5698.629883 176.074066 41994.628906 247.106537 1980.310059 293.150421 10352.620117 293.594666 1606.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016278394 PEPMASS=285.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-threonine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H20N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h1,8-9,11,16H,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=LRKMUSBPBRQSKR-NGZCFLSTSA-N PUBMED=AP_218.mzML:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278394 SCANS=3828 51.024052 16522.179688 52.489948 15892.530273 53.03949 40124.140625 55.018841 18700.210938 57.353378 12269.269531 75.543953 13612.870117 77.038979 82271.039062 79.006828 14151.389648 79.054909 32486.070312 84.176903 13370.910156 84.565842 13490.400391 91.054871 808134.8125 93.070503 1715656.625 95.049713 240867.171875 96.406357 15272.849609 103.054733 1121704.625 105.045052 105352.976562 105.069977 96715.429688 107.049568 37242.898438 118.065514 19102.089844 119.049454 103257.96875 121.065117 22913022.0 135.043884 100272.132812 135.07048 18454.689453 135.079803 86896.210938 136.076065 16418.230469 146.06015 429680.78125 146.071121 24953.769531 147.044266 155752.71875 147.079895 25655.050781 149.096222 1050513.125 157.876373 14670.139648 163.063141 50053.179688 164.070618 9376456.0 165.054718 557978.1875 174.091568 45046.269531 179.070908 95341.226562 192.101898 841058.125 193.086044 2635730.75 208.060547 1657813.875 222.076279 208382.875 224.127396 35672.640625 226.07132 66918.90625 236.091766 15237552.0 254.101883 83986.367188 268.117767 353618.125 END IONS BEGIN IONS TITLE=CCMSLIB00016278396 PEPMASS=285.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-threonine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H20N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h1,8-9,11,16H,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=LRKMUSBPBRQSKR-NGZCFLSTSA-N PUBMED=AP_218.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278396 SCANS=3829 51.023979 14124.55957 58.692402 10516.910156 59.011009 21878.449219 59.01424 53315.300781 77.039146 27533.609375 79.054993 604268.125 80.664078 11874.620117 85.515282 12418.820312 91.054817 210101.5 92.062241 13283.389648 92.547836 16350.549805 93.070503 32461.320312 95.049591 108059.671875 103.054741 782336.75 105.070351 3624983.75 107.049538 243679.359375 107.078827 26111.849609 107.08596 425600.84375 109.065201 97165.96875 115.054626 147261.6875 117.057617 18285.919922 117.070297 177516.03125 118.065453 92127.851562 119.049133 22415.439453 119.060867 17723.210938 120.057297 880514.25 121.065086 160005.390625 131.060593 32476.490234 133.064987 134226.15625 134.036331 12089.580078 134.060898 13109.719727 135.080566 5739967.0 137.059799 707799.25 145.052887 18814.880859 146.060364 101195.007812 147.044128 802720.375 149.059952 51875.039062 150.091476 206428.546875 160.075836 133960.9375 163.062195 61028.730469 163.112244 14896.959961 164.07045 84874.789062 165.054779 46394.300781 169.429932 11975.830078 177.054779 49031.839844 178.086105 55714.261719 179.070297 6808026.5 193.050339 57002.898438 204.065567 231186.1875 205.04921 37134.890625 207.100555 12853.080078 222.076096 16442188.0 236.091415 28697.519531 240.086899 145261.171875 240.230316 17127.460938 268.117798 201864.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016278398 PEPMASS=307.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-phenylalanine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)17-10-15(20)18-13(16(21)22)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=FFQPKRAENOWZPH-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278398 SCANS=3830 53.53447 1450.609985 57.316719 1199.27002 57.680759 1207.880005 59.709301 1612.76001 65.094307 1189.849976 70.065887 13333.740234 74.097427 1319.199951 98.096878 4676.959961 108.823608 1455.75 112.878983 1373.180054 114.055199 4903.939941 116.07103 1405.579956 121.065063 39485.140625 128.070724 3406.040039 130.193329 1250.810059 139.564743 1399.25 142.086395 80611.953125 146.081223 5850.870117 170.081558 2535.679932 171.616928 1361.969971 197.12764 2104.72998 220.132675 2040.170044 243.170349 13501.480469 261.122437 18207.289062 261.145172 1459.369995 307.165405 2801.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016278400 PEPMASS=307.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-phenylalanine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)17-10-15(20)18-13(16(21)22)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=FFQPKRAENOWZPH-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278400 SCANS=3831 58.548309 1263.76001 70.581993 1434.01001 77.039909 1497.790039 79.054962 17175.789062 80.020393 1428.780029 91.054863 6813.220215 92.553047 2596.649902 95.049606 4023.379883 103.048523 2139.360107 103.054787 20535.880859 105.070374 93513.492188 107.049461 5074.25 107.08596 12705.69043 112.075943 1893.849976 115.054527 3204.610107 117.07 6240.259766 120.057381 20727.669922 121.064781 3318.399902 135.080582 133387.046875 137.059906 20528.769531 147.044052 21159.789062 154.471298 1466.280029 179.070251 114212.148438 196.096512 4506.799805 222.076096 4277.779785 268.057587 1557.550049 290.13858 264556.25 END IONS BEGIN IONS TITLE=CCMSLIB00016278402 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-alanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(15(21)22)16-14(20)12(17-13(19)10(2)18)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=RIHWQGBSWQKVNN-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278402 SCANS=3832 58.636429 1365.939941 65.405411 1391.920044 105.06974 2602.709961 105.785347 1358.550049 114.035393 1396.089966 115.054626 9119.160156 117.057587 6888.990234 117.069908 1723.01001 125.347328 1649.709961 130.064865 3030.620117 131.072815 4695.890137 132.080963 22861.300781 133.065033 3867.090088 141.439514 1389.439941 142.065521 2881.570068 143.07283 2665.459961 146.059906 4197.549805 148.075943 9605.30957 154.860443 1539.069946 158.060211 5738.0 159.067963 20795.949219 160.075653 240394.0625 175.086563 18816.839844 185.071182 7199.470215 186.055145 1732.619995 188.106995 31756.630859 202.073868 12086.379883 203.081436 170540.453125 204.065079 4148.709961 218.080322 3661.080078 229.05835 2611.219971 231.113083 30124.0 232.096802 85152.460938 275.102509 27091.570312 307.237091 2901.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278404 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-alanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(15(21)22)16-14(20)12(17-13(19)10(2)18)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=RIHWQGBSWQKVNN-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278404 SCANS=3833 53.361309 1347.599976 54.47002 1462.150024 77.92659 1307.280029 91.054848 1859.01001 92.554176 3303.649902 96.330437 1531.869995 115.054604 20422.169922 117.058037 1764.76001 117.070236 3320.679932 118.065773 7503.390137 118.370773 1486.869995 122.793991 1497.709961 129.057449 2461.669922 130.065216 18050.359375 131.073105 35966.230469 131.082535 2962.97998 132.043762 2111.320068 133.052872 3299.409912 142.065002 19138.169922 143.073135 31851.0 144.080719 7251.259766 145.053009 2545.840088 146.059952 9829.830078 146.096603 5011.620117 147.06813 1874.099976 148.075638 1979.160034 157.076065 57623.671875 158.060364 5942.620117 159.067932 126638.273438 160.039902 2501.820068 160.075623 51127.710938 162.0914 4880.339844 170.070007 3634.790039 172.062698 4624.089844 173.046875 8016.689941 174.076828 3154.209961 174.091431 45142.160156 176.070892 8104.410156 184.06308 2672.959961 185.070984 155481.375 186.054871 21744.529297 189.10202 9109.259766 199.087326 1968.199951 202.073654 48663.199219 202.091751 3079.469971 203.063522 1679.550049 203.080475 9398.490234 204.066116 2653.97998 206.082169 3055.330078 213.076904 4576.029785 216.086197 1582.73999 217.076645 2020.869995 217.097183 37370.390625 218.081161 434389.59375 229.060608 70218.773438 233.092911 3000.070068 255.711746 1831.609985 261.086914 156342.203125 266.135529 2427.830078 278.419403 1720.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016278406 PEPMASS=324.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(15(21)22)16-14(20)12(17-13(19)10(2)18)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=RIHWQGBSWQKVNN-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278406 SCANS=3834 57.430511 1287.459961 95.923668 1644.569946 115.054672 3595.800049 118.065376 2565.51001 128.582336 1575.150024 130.064789 1978.589966 131.073334 4566.490234 133.053314 2042.359985 142.065262 3106.610107 143.072983 5394.970215 144.080597 1632.719971 146.059784 1865.790039 148.07518 1867.449951 157.076096 11483.160156 159.067902 31864.830078 160.075531 12990.519531 174.090988 12116.990234 176.070755 1736.540039 179.586731 1728.130005 184.064651 1790.97998 185.070999 43976.179688 186.05545 4751.660156 189.101837 2151.050049 202.073654 14367.099609 203.081528 2313.300049 213.076584 1596.579956 217.097275 12004.290039 218.081177 113809.75 229.06076 20542.75 261.086945 97540.609375 278.149841 1808.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016278408 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278408 SCANS=3835 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016278410 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-threonine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(17)13-6-9(16)14-10(8(3)15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10+/m1/s1 INCHIAUX=WZHLMNDYSCJXMK-VWHDNNRLSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278410 SCANS=3836 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278412 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-isoleucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)12(15(20)21)16-13(18)11-7-6-8-17(11)14(19)9(2)3/h10-12H,2,5-8H2,1,3-4H3,(H,16,18)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=OBZMYHWWGCKSCK-SRVKXCTJSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278412 SCANS=3837 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016278414 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_218.mzML:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278414 SCANS=3838 69.143623 1301.689941 71.086243 3446.879883 89.060432 3127.52002 99.080963 2165.73999 102.055351 6256.5 105.505173 1540.72998 113.070686 1823.030029 114.410789 1517.410034 115.008003 1589.569946 130.086182 6818.370117 130.655823 1636.939941 133.086441 3637.530029 145.458618 1644.23999 155.118011 4336.72998 156.138138 3727.27002 171.340607 1542.829956 177.582184 1614.76001 198.123871 26976.619141 244.165543 10675.80957 290.207153 7193.069824 296.19696 20115.359375 342.238251 4988.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016278416 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_218.mzML:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278416 SCANS=3839 50.151241 1133.040039 57.859669 1499.170044 67.24482 1367.670044 71.086258 4839.720215 72.081429 5608.049805 85.785339 1401.089966 89.060204 3449.98999 98.059647 1385.680054 99.080704 1891.709961 102.05526 4551.890137 105.728783 2110.530029 112.087143 1756.75 113.071114 9633.650391 127.086601 4796.859863 130.086533 3469.280029 133.085785 3914.330078 145.061096 4129.75 155.11792 34548.230469 170.154099 7284.680176 172.143463 3305.709961 173.092285 6071.850098 185.091965 1695.609985 198.123688 70160.117188 227.13887 28571.050781 244.165421 29570.330078 293.473938 1717.650024 324.761475 1727.380005 342.238647 30180.789062 370.287292 2071.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016278419 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_218.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278419 SCANS=3840 52.123051 1655.25 52.532082 1288.339966 55.972092 1354.599976 59.992161 1624.280029 71.086189 1871.849976 75.90696 1424.51001 88.924667 1369.560059 89.060226 3142.840088 99.021248 1679.02002 99.080673 3385.610107 102.055489 8137.560059 113.071358 6535.859863 125.041267 1287.390015 127.907707 1329.829956 130.086365 5587.319824 133.085999 3055.560059 144.101532 1787.449951 155.117981 9912.179688 156.101334 2020.689941 156.138077 10975.5 175.02565 1499.670044 176.291245 1670.670044 189.102524 7634.509766 198.123657 69321.179688 244.165314 9500.490234 253.190231 2394.860107 273.158661 2763.810059 282.150269 1721.050049 287.17511 2690.199951 290.206665 2675.570068 296.196655 27497.230469 342.238281 6940.419922 368.548615 1653.439941 388.262939 1978.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016278421 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)16-9(3)13(20)17-10(14(21)22)5-6-11(15)18/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=KBEIEJIPTPHNAQ-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278421 SCANS=3841 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278423 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_218.mzML:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278423 SCANS=3842 59.57119 1358.5 80.141319 1173.079956 80.658188 1197.400024 90.055656 2130.209961 91.05468 1764.969971 93.070503 5214.879883 103.054703 2667.780029 121.065079 68933.773438 144.080887 4765.370117 149.0961 3369.73999 164.070663 35604.910156 165.054184 1448.079956 192.102036 4043.550049 193.086227 9801.259766 208.060562 5072.459961 236.09166 67362.039062 268.263428 3724.370117 296.176178 3185.699951 313.321838 2807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016278425 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-12(20)18-14(10(4)6-2)15(22)19-13(21)8-11(17)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,18,20)(H,23,24)(H,19,21,22)/t9?,10-,11-,14-/m0/s1 INCHIAUX=POXXWWVNPQJBEC-BPSLWTDRSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278425 SCANS=3843 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278427 PEPMASS=381.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C21H36N2O4/c1-4-5-6-7-8-9-10-11-14-18(24)22-19(16(2)3)20(25)23-15-12-13-17(23)21(26)27/h4,16-17,19H,1,5-15H2,2-3H3,(H,22,24)(H,26,27)/t17-,19-/m0/s1 INCHIAUX=QWGQMSMMCRSWCB-HKUYNNGSSA-N PUBMED=AP_218.mzML:scan:2937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278427 SCANS=3844 54.550228 1386.939941 57.070702 2027.660034 58.75148 1253.0 63.78088 1385.22998 69.045464 2432.02002 74.097389 1784.040039 82.29277 1602.459961 88.112694 1948.75 91.054741 1596.400024 93.070503 2823.929932 94.074417 1555.77002 95.086243 1402.109985 103.054581 2897.949951 105.237106 1520.650024 117.068367 1468.890015 121.065048 44217.859375 123.117706 1824.910034 132.345444 1487.800049 137.920715 1512.589966 138.091324 4370.680176 144.080872 1694.829956 144.261719 1603.609985 149.096054 2814.370117 193.086258 10544.959961 204.766754 1609.050049 209.629272 1899.910034 210.112686 12854.860352 212.367767 1598.900024 245.753326 1548.400024 264.194855 2449.280029 290.722504 1567.069946 292.227356 4710.540039 300.234802 1478.089966 307.280579 1939.079956 308.184937 6032.660156 336.216766 49239.761719 381.21579 4943.160156 381.315094 2210.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016278428 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)10-14(21)19-13(8-6-7-9-18)16(22)20-15(11(2)3)17(23)24/h11-13,15H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=DRUXMVJTMPFPKR-MHEXWIEDSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278428 SCANS=3845 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278430 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-alanine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(14-9(15)5-6-19-4)11(16)13-8(3)12(17)18/h7-8,10H,5-6H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=HVIIAXAWJSMDML-WPRPVWTQSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278430 SCANS=3846 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278432 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(14-9(15)5-6-19-4)11(16)13-8(3)12(17)18/h7-8,10H,5-6H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=HVIIAXAWJSMDML-WPRPVWTQSA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278432 SCANS=3847 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016278434 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-asparagine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-3-4-5-6-11(18)15-8(2)12(19)16-9(13(20)21)7-10(14)17/h8-9H,3-7H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=RGOBIMMMCPKHLE-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278434 SCANS=3848 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278436 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-valine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(12(18)19)14-11(17)8(4)13-9(16)5-7(3)15/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=BIABWHFJTXLYHB-CFGJQEBVSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278436 SCANS=3849 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278439 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(12(18)19)14-11(17)8(4)13-9(16)5-7(3)15/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=BIABWHFJTXLYHB-CFGJQEBVSA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278439 SCANS=3850 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016278441 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)19-14(9(2)3)15(22)18-11(16(23)24)6-7-12(17)20/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10?,11-,14-/m0/s1 INCHIAUX=JHCRGOIYWWPPDV-UCOFZHQHSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278441 SCANS=3851 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278443 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)19-14(9(2)3)15(22)18-11(16(23)24)6-7-12(17)20/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10?,11-,14-/m0/s1 INCHIAUX=JHCRGOIYWWPPDV-UCOFZHQHSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278443 SCANS=3852 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278445 PEPMASS=334.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-threonine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-8(18)7-11(20)16-10(5-3-4-6-15)13(21)17-12(9(2)19)14(22)23/h8-10,12,18-19H,3-7,15H2,1-2H3,(H,16,20)(H,17,21)(H,22,23)/t8?,9-,10+,12+/m1/s1 INCHIAUX=AFDQSJIRRDPGFN-YQUAEPEUSA-N PUBMED=AP_218.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278445 SCANS=3853 55.055191 10779.650391 56.01413 1708.449951 58.935188 1411.819946 67.082848 1326.280029 70.065727 2402.179932 74.024437 3830.780029 74.680237 1313.530029 76.294617 1394.400024 84.081078 2894.080078 88.039909 18521.539062 92.54702 2015.48999 96.126579 1690.839966 98.060547 166643.25 102.055351 14735.230469 113.071114 13040.740234 114.055351 3396.379883 116.070877 24979.679688 127.086433 1924.560059 128.071075 2453.840088 130.086319 20336.359375 142.085922 1899.97998 144.101288 2884.800049 153.101959 5262.47998 155.118164 11442.75 159.112808 5477.490234 180.113678 2667.909912 181.097443 1620.560059 198.123627 31906.039062 212.139603 6859.009766 213.123138 20688.630859 224.102814 69109.757812 242.113266 18692.449219 243.133041 1806.0 256.128998 165428.578125 270.144775 72759.117188 271.164825 3268.51001 288.155762 3409.77002 302.170471 4782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016278447 PEPMASS=351.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-threonine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-8(18)7-11(20)16-10(5-3-4-6-15)13(21)17-12(9(2)19)14(22)23/h8-10,12,18-19H,3-7,15H2,1-2H3,(H,16,20)(H,17,21)(H,22,23)/t8?,9-,10+,12+/m1/s1 INCHIAUX=AFDQSJIRRDPGFN-YQUAEPEUSA-N PUBMED=AP_218.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278447 SCANS=3854 55.05513 15161.519531 55.073921 1400.060059 56.01429 1408.790039 70.065941 2646.219971 74.024246 2941.100098 74.969582 1703.310059 84.081398 3918.649902 88.03994 25683.769531 88.757423 1721.630005 92.853157 1473.339966 98.060562 251079.03125 102.055397 23066.300781 105.070732 1750.290039 113.071426 16885.630859 114.055443 5267.77002 116.070976 31733.880859 128.070831 2858.149902 130.086472 31881.669922 144.102295 5140.790039 148.047379 1807.27002 153.102219 3504.209961 155.117722 18741.769531 159.112732 7151.52002 179.070496 6117.279785 180.113297 3557.25 181.096573 2458.040039 195.216919 1634.800049 198.123672 52087.871094 199.107086 1841.319946 206.092789 2080.429932 212.139313 14323.69043 213.123306 29215.810547 224.102768 131707.890625 226.15712 2369.820068 227.139069 2392.050049 242.113449 26268.269531 256.128998 448173.59375 259.318085 1986.329956 270.144714 154497.65625 288.155182 46235.199219 302.170837 43850.789062 334.196564 6036.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016278449 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(18)7-5-6-10-19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=MHMBVOHEXMODBO-WHOFXGATSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278449 SCANS=3855 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278451 PEPMASS=328.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-glutamine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H21N3O6/c1-2-3-4-5-12(20)16-9(6-7-11(15)19)13(21)17-10(8-18)14(22)23/h1,9-10,18H,3-8H2,(H2,15,19)(H,16,20)(H,17,21)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=YCAMLYNTKOHVNT-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278451 SCANS=3856 50.755901 1378.400024 52.607239 1095.599976 55.965729 1131.939941 67.167793 1409.400024 74.535957 1215.939941 81.895302 1417.719971 93.070663 5617.109863 103.054901 2815.820068 107.603172 1353.430054 121.065063 68272.007812 124.044113 1522.880005 130.53093 1517.369995 136.597092 1394.22998 149.096802 2492.540039 150.85408 1290.72998 164.070526 31392.210938 164.083054 2687.52002 169.720337 1389.290039 180.139114 1597.400024 191.876083 1440.26001 192.102112 3163.040039 193.08551 7620.890137 208.061066 6175.549805 219.400009 1520.290039 222.076553 2167.669922 227.22171 2810.679932 236.067505 2781.22998 236.091583 59144.628906 268.117401 1627.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016278453 PEPMASS=334.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-threonine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-9(18)12(17-11(19)6-8-23-2)13(20)16-7-4-3-5-10(15)14(21)22/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=DGJWIDWAZJVGGL-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278453 SCANS=3857 55.055191 10779.650391 56.01413 1708.449951 58.935188 1411.819946 67.082848 1326.280029 70.065727 2402.179932 74.024437 3830.780029 74.680237 1313.530029 76.294617 1394.400024 84.081078 2894.080078 88.039909 18521.539062 92.54702 2015.48999 96.126579 1690.839966 98.060547 166643.25 102.055351 14735.230469 113.071114 13040.740234 114.055351 3396.379883 116.070877 24979.679688 127.086433 1924.560059 128.071075 2453.840088 130.086319 20336.359375 142.085922 1899.97998 144.101288 2884.800049 153.101959 5262.47998 155.118164 11442.75 159.112808 5477.490234 180.113678 2667.909912 181.097443 1620.560059 198.123627 31906.039062 212.139603 6859.009766 213.123138 20688.630859 224.102814 69109.757812 242.113266 18692.449219 243.133041 1806.0 256.128998 165428.578125 270.144775 72759.117188 271.164825 3268.51001 288.155762 3409.77002 302.170471 4782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016278455 PEPMASS=351.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-threonine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-9(18)12(17-11(19)6-8-23-2)13(20)16-7-4-3-5-10(15)14(21)22/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=DGJWIDWAZJVGGL-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278455 SCANS=3858 55.05513 15161.519531 55.073921 1400.060059 56.01429 1408.790039 70.065941 2646.219971 74.024246 2941.100098 74.969582 1703.310059 84.081398 3918.649902 88.03994 25683.769531 88.757423 1721.630005 92.853157 1473.339966 98.060562 251079.03125 102.055397 23066.300781 105.070732 1750.290039 113.071426 16885.630859 114.055443 5267.77002 116.070976 31733.880859 128.070831 2858.149902 130.086472 31881.669922 144.102295 5140.790039 148.047379 1807.27002 153.102219 3504.209961 155.117722 18741.769531 159.112732 7151.52002 179.070496 6117.279785 180.113297 3557.25 181.096573 2458.040039 195.216919 1634.800049 198.123672 52087.871094 199.107086 1841.319946 206.092789 2080.429932 212.139313 14323.69043 213.123306 29215.810547 224.102768 131707.890625 226.15712 2369.820068 227.139069 2392.050049 242.113449 26268.269531 256.128998 448173.59375 259.318085 1986.329956 270.144714 154497.65625 288.155182 46235.199219 302.170837 43850.789062 334.196564 6036.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016278457 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=JOWHBSKHXAFPEI-WHOFXGATSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278457 SCANS=3859 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278459 PEPMASS=324.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-asparagine_L-proline (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H21N3O5/c1-2-3-4-7-12(19)17-13(20)9-10(16)14(21)18-8-5-6-11(18)15(22)23/h1,10-11H,3-9,16H2,(H,22,23)(H,17,19,20)/t10-,11-/m0/s1 INCHIAUX=KVVJYUCYVKKDCE-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278459 SCANS=3860 57.430511 1287.459961 95.923668 1644.569946 115.054672 3595.800049 118.065376 2565.51001 128.582336 1575.150024 130.064789 1978.589966 131.073334 4566.490234 133.053314 2042.359985 142.065262 3106.610107 143.072983 5394.970215 144.080597 1632.719971 146.059784 1865.790039 148.07518 1867.449951 157.076096 11483.160156 159.067902 31864.830078 160.075531 12990.519531 174.090988 12116.990234 176.070755 1736.540039 179.586731 1728.130005 184.064651 1790.97998 185.070999 43976.179688 186.05545 4751.660156 189.101837 2151.050049 202.073654 14367.099609 203.081528 2313.300049 213.076584 1596.579956 217.097275 12004.290039 218.081177 113809.75 229.06076 20542.75 261.086945 97540.609375 278.149841 1808.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016278461 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_218.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278461 SCANS=3861 51.023949 16961.210938 53.039551 23553.800781 55.018841 12733.19043 61.382469 11264.099609 65.039688 27922.640625 77.039169 77533.210938 79.054863 14646.299805 88.080276 13758.870117 89.833839 13303.919922 91.054787 798503.875 92.554253 19303.410156 93.070457 1939197.75 95.04969 282130.96875 103.054672 1207946.0 103.061996 13240.740234 105.044617 83647.367188 105.070236 46791.539062 107.04953 37197.691406 118.065292 32031.480469 119.049423 143783.3125 120.056976 25959.580078 121.065079 28329920.0 135.043701 119732.359375 136.076202 31952.439453 146.060074 527549.8125 146.071091 31940.640625 147.044281 111401.070312 147.080078 22304.789062 149.096176 1569520.125 163.063049 65042.410156 163.075775 22226.470703 164.070557 12060087.0 165.054611 628089.25 174.064819 17431.710938 174.091492 48899.121094 192.08342 23660.009766 192.101837 1078257.125 193.085968 3448787.5 208.060471 2179786.0 218.078918 14461.480469 226.071213 106754.703125 236.09169 20462312.0 238.142456 37221.160156 254.101959 82304.632812 282.133514 410307.4375 286.719788 19016.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016278463 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_218.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278463 SCANS=3862 50.366482 1660.300049 56.014221 3883.899902 56.120911 1592.949951 59.372028 1951.290039 60.445301 1884.650024 65.237503 2075.469971 67.950859 1862.25 68.403801 2093.48999 69.070663 12040.830078 89.039421 5247.540039 89.060181 5113.850098 91.572342 2093.449951 98.984596 2461.280029 110.794731 2118.02002 112.076408 2585.370117 116.049919 19109.25 118.065582 3957.310059 121.100349 2097.22998 128.049484 17723.919922 133.085968 6069.089844 134.060196 6398.240234 141.04451 4460.5 143.037491 2386.169922 143.060699 22495.339844 144.044449 723390.5625 146.060043 65517.621094 149.046417 3062.459961 150.915207 2196.110107 161.047546 3094.159912 162.054947 35247.441406 171.055145 36684.191406 172.03952 6955.939941 174.054855 51687.390625 187.050171 166747.625 199.050186 1395717.375 207.60495 2298.909912 213.066681 2259.090088 217.061081 34268.171875 217.151794 2483.459961 240.2314 6478.310059 241.235565 24494.689453 255.112625 172874.515625 272.13913 29144.599609 298.118439 369726.6875 316.130096 12703.419922 316.504211 2539.840088 327.200653 4004.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016278465 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-alanine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278465 SCANS=3863 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278467 PEPMASS=535.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-3-4-5-12-15-25(33)16-13-10-8-6-7-9-11-14-17-28(35)32-27(29(36)31-23(2)30(37)38)22-24-18-20-26(34)21-19-24/h18-21,23,25,27,33-34H,3-17,22H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/t23-,25?,27-/m0/s1 INCHIAUX=BIPJCQGSYIIQCY-TUHPKIPDSA-N PUBMED=AP_218.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278467 SCANS=3864 53.33886 1383.719971 56.599178 1398.72998 58.377781 1784.72998 69.070686 4221.930176 76.637222 1774.959961 80.52507 1790.199951 81.070419 2086.72998 86.09684 2346.98999 88.039917 11342.700195 91.054802 2454.909912 93.070503 4083.919922 95.085907 5923.410156 105.070107 3235.060059 107.086456 2341.209961 107.568916 1994.880005 112.075996 9055.200195 119.085869 3656.810059 121.065292 2568.459961 127.086746 2208.320068 129.102402 35751.070312 131.085602 3155.23999 133.101288 3485.969971 135.117142 2099.469971 143.085403 6128.930176 144.102188 10336.419922 145.101089 3141.540039 155.085251 4480.100098 157.101456 7975.700195 159.117035 5326.870117 161.128555 43561.339844 169.101105 12116.299805 171.0802 4514.470215 171.116699 19644.820312 173.13298 2026.52002 181.100586 3315.790039 183.116989 7092.669922 185.095795 5110.100098 185.132217 9684.150391 195.11734 14483.709961 197.132172 12346.0 199.148361 2708.639893 209.132385 5456.299805 211.147827 5756.459961 213.127106 15307.389648 215.143341 3645.149902 221.132004 5524.240234 223.147888 7020.370117 225.163467 3092.189941 227.14241 3797.689941 229.121857 11982.110352 235.147919 4800.149902 237.162949 2613.590088 239.143814 9588.209961 247.149399 4197.870117 251.177765 3308.350098 253.157928 5157.47998 262.923431 2819.080078 265.158813 3026.379883 267.173737 3048.48999 277.194824 13992.459961 279.178101 3611.75 279.210632 14817.839844 293.22757 2334.360107 297.221039 7624.200195 303.21109 7874.120117 321.221283 58316.550781 339.231476 17994.400391 357.244385 2679.370117 441.345886 14147.69043 449.315735 17011.890625 459.35849 10707.959961 467.327515 35966.289062 481.338776 4032.570068 485.33786 59905.011719 499.352295 13181.679688 503.344696 4101.100098 517.36377 49139.410156 535.374695 11366.25 545.178406 2097.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016278469 PEPMASS=535.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-3-4-5-12-15-25(33)16-13-10-8-6-7-9-11-14-17-28(35)32-27(29(36)31-23(2)30(37)38)22-24-18-20-26(34)21-19-24/h18-21,23,25,27,33-34H,3-17,22H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/t23-,25?,27-/m0/s1 INCHIAUX=BIPJCQGSYIIQCY-TUHPKIPDSA-N PUBMED=AP_218.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278469 SCANS=3865 52.804321 1508.150024 53.818729 1472.839966 67.078308 1688.349976 68.868752 1887.079956 72.081444 3078.129883 85.311951 1746.619995 87.396019 1623.459961 92.553673 3938.820068 95.085983 5622.52002 98.060471 7523.890137 102.055321 2889.969971 105.070328 2043.880005 107.085777 3038.600098 113.522827 1984.400024 115.087021 16215.679688 116.071152 3893.820068 119.085678 4580.319824 121.100998 2177.51001 131.085236 2894.830078 133.101959 2696.340088 143.08609 5610.149902 144.102066 12830.769531 145.101273 2967.149902 155.085281 3526.949951 157.101059 5837.950195 159.116898 4231.029785 161.128387 23046.169922 169.101379 13983.679688 171.081345 2276.699951 171.117355 17207.369141 173.132584 2810.100098 183.116989 4512.060059 185.096176 2494.189941 185.132217 9419.110352 195.117111 8331.509766 197.13266 9746.5 207.117935 3057.040039 207.699066 1992.959961 209.13208 4837.22998 211.148361 5083.569824 213.126816 13204.339844 215.143234 5127.109863 221.13269 3115.47998 223.148621 7552.299805 225.164108 2861.429932 227.143402 5367.609863 229.122269 10377.879883 235.1483 4495.589844 237.163925 5737.899902 239.143738 9617.910156 247.149124 3416.659912 247.177597 2042.72998 253.159012 3277.040039 257.153259 3073.600098 261.163055 2373.110107 265.157776 3917.709961 277.193848 14256.259766 279.175812 4697.709961 279.210785 19046.0 293.226898 3482.719971 297.220978 8476.650391 303.210907 9023.129883 321.220947 64351.769531 339.230652 22458.699219 427.332184 27142.279297 435.300598 20048.929688 445.340912 8881.570312 453.311646 32242.640625 471.32251 60721.5 489.331055 4972.47998 499.353302 6262.299805 517.362793 33335.710938 535.317627 45650.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016278471 PEPMASS=557.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-3-4-5-12-15-25(33)16-13-10-8-6-7-9-11-14-17-28(35)32-27(29(36)31-23(2)30(37)38)22-24-18-20-26(34)21-19-24/h18-21,23,25,27,33-34H,3-17,22H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/t23-,25?,27-/m0/s1 INCHIAUX=BIPJCQGSYIIQCY-TUHPKIPDSA-N PUBMED=AP_218.mzML:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278471 SCANS=3866 52.76104 1777.430054 56.054852 1784.900024 64.190376 1777.920044 81.071022 2123.969971 83.08606 2582.75 93.070534 3225.189941 95.086197 5127.580078 105.070053 3445.830078 109.101669 2272.73999 119.085777 6031.259766 121.065071 109261.90625 131.085388 1877.310059 133.101532 2125.899902 135.117172 4070.790039 136.075745 9169.280273 138.0914 46632.878906 143.085449 6135.310059 145.101593 3537.310059 155.085785 4044.23999 157.101532 4524.189941 159.116409 4877.359863 163.110931 2200.72998 169.101364 12036.110352 171.079834 3213.139893 171.116837 21918.230469 183.117126 9181.740234 185.132477 10891.169922 195.116791 13493.599609 197.132477 18094.189453 199.148849 3464.550049 207.117966 3622.620117 209.132828 7081.97998 211.14859 8394.75 213.126968 18820.509766 215.143478 5212.75 217.156754 2364.189941 221.132828 3625.649902 223.148804 6917.689941 225.164413 3884.909912 227.14357 5248.879883 229.12204 13508.040039 229.157928 2785.389893 235.148575 4406.279785 237.164062 7063.089844 239.14296 14997.19043 241.158676 3435.679932 247.149277 3456.469971 251.179169 4127.459961 253.158432 4275.410156 261.162476 2555.23999 263.180267 3151.0 265.158966 2373.159912 267.172913 4392.660156 277.194031 10459.589844 279.176666 5428.509766 279.211243 24835.740234 293.227112 3221.830078 297.222168 7865.819824 303.209381 14477.709961 321.221497 57914.859375 339.231781 23209.970703 350.212891 5429.140137 458.305695 16250.980469 476.315765 39283.679688 494.326508 157238.8125 512.337097 63822.75 557.356567 106500.820312 565.028687 2761.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016278473 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-isoleucine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(18)19)14-10(17)6-13-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8?,11-/m0/s1 INCHIAUX=FGDHJGKQQIXKAC-OIWJFHFHSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278473 SCANS=3867 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278474 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-isoleucine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(18)19)14-10(17)6-13-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8?,11-/m0/s1 INCHIAUX=FGDHJGKQQIXKAC-OIWJFHFHSA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278474 SCANS=3868 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016278476 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-11-16(21)19-12-7-9-14(19)17(22)20-13-8-10-15(20)18(23)24/h14-15H,2-13H2,1H3,(H,23,24)/t14-,15-/m0/s1 INCHIAUX=BFWCOYZCFTUCMJ-GJZGRUSLSA-N PUBMED=AP_218.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278476 SCANS=3869 51.764191 1312.920044 52.753769 1332.180054 57.070789 21995.830078 62.623199 1447.290039 67.054771 3281.030029 70.604881 1524.680054 71.086159 1799.630005 72.081352 2381.659912 79.054962 17257.939453 89.70256 1573.48999 91.054642 7041.47998 95.049507 2902.800049 103.054626 23601.480469 105.070267 101845.570312 107.049507 8800.240234 107.085892 13423.950195 108.966713 1681.800049 109.064941 3409.469971 109.101227 7404.029785 111.89444 1827.01001 115.054291 5129.950195 117.070053 6502.040039 120.057266 24218.390625 120.080566 2278.399902 121.064888 10725.400391 124.267883 1531.589966 125.724777 1708.939941 127.112068 21243.939453 131.059952 1567.98999 135.08046 175653.671875 137.059799 26890.439453 147.043915 29898.080078 155.63768 1611.859985 156.13858 3072.379883 158.154053 5555.299805 164.254791 1672.619995 170.153046 9061.509766 173.16539 3326.330078 179.07016 374852.3125 187.18042 5117.950195 196.096786 234921.421875 211.698959 1752.040039 224.200439 7219.129883 232.2341 1604.469971 238.216446 3758.75 241.225647 4178.02002 255.243042 2772.540039 278.211487 16214.629883 322.200928 522584.65625 339.155273 2081.840088 339.251862 4102.709961 339.297333 5579.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016278478 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_218.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278478 SCANS=3870 59.547649 1742.589966 60.902721 1481.52002 65.039909 2074.100098 71.572418 1840.349976 77.039612 2798.850098 77.750237 1646.97998 79.05481 5670.839844 91.054642 12063.280273 92.547287 4405.660156 93.070503 22793.089844 94.081993 1914.550049 95.049797 7515.939941 103.054672 126147.460938 105.044693 2441.030029 107.049477 33706.621094 118.066612 2663.129883 120.08107 2798028.75 121.065224 2950.110107 128.006104 1905.469971 129.617691 1928.949951 131.049271 89068.273438 148.076233 2749.379883 149.059784 86608.523438 164.920593 4010.360107 166.086288 1669400.625 167.070633 3430.179932 176.760712 2202.790039 290.214752 2029.51001 295.075348 2699.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016278480 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_218.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278480 SCANS=3871 56.19236 1302.089966 63.691978 1220.51001 69.603203 1562.189941 70.508942 1383.560059 84.081596 1629.150024 106.058167 1558.25 117.632057 1521.959961 129.317093 1346.930054 160.074936 1779.630005 188.032425 3495.469971 188.068222 156873.078125 259.485291 1445.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016278483 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,19)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=RUELIHTUNQLDPG-OBGXAZDVSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278483 SCANS=3872 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016278485 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,19)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=RUELIHTUNQLDPG-OBGXAZDVSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278485 SCANS=3873 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016278486 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:1989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278486 SCANS=3874 58.114761 1398.569946 67.055153 1657.119995 69.070732 2363.360107 91.048973 1950.670044 91.054817 34392.339844 92.554688 3059.050049 93.070473 67750.09375 95.049744 17080.169922 103.054703 47547.511719 105.044991 6426.180176 105.070862 1411.920044 112.076073 24620.369141 116.239761 1580.079956 121.065048 620563.25 149.096008 17011.779297 155.900696 1445.51001 164.070282 7677.509766 168.475525 1489.75 193.086166 32646.929688 197.844009 1871.920044 210.1129 6953.47998 232.133514 25654.630859 245.46199 1885.599976 260.165009 2361.320068 261.752441 1637.920044 276.122284 7497.759766 297.538391 1766.410034 304.154144 440636.90625 316.560211 1706.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278488 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)16-7-5-4-6-10(15)13(20)17-11(8-18)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=DRYGGARCNGEFKX-HJUGMNLHSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278488 SCANS=3875 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278490 PEPMASS=394.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H31N3O5/c1-13(2)11-18(25)22-17(12-14-6-8-15(24)9-7-14)19(26)23-16(20(27)28)5-3-4-10-21/h6-9,13,16-17,24H,3-5,10-12,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=CFRRPPNBZKEFJR-IRXDYDNUSA-N PUBMED=AP_218.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278490 SCANS=3876 51.349049 1464.650024 52.232521 1214.22998 58.732578 1353.609985 69.07077 1848.209961 77.756599 1353.920044 91.025482 1414.26001 101.656738 1465.319946 102.700287 1520.290039 103.05471 3434.340088 105.070763 1545.140015 109.709976 1652.560059 112.076332 3022.199951 119.073563 4953.089844 120.081047 55031.441406 129.102142 12412.980469 131.086365 2180.949951 146.060242 13820.870117 148.112152 18587.800781 148.122223 1860.339966 156.331802 1668.199951 158.118469 3076.370117 164.070633 2792.149902 172.512985 1902.359985 175.144257 14029.740234 175.947266 1609.329956 192.101852 114127.242188 220.097687 6140.930176 230.757492 1716.219971 302.151093 8107.279785 309.827698 1737.170044 333.69635 1753.310059 348.191254 12842.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016278492 PEPMASS=310.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-glutamine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H19N3O5/c1-2-4-12(19)17-8-3-5-10(17)13(20)16-11(18)7-6-9(15)14(21)22/h9-10H,3,5-8,15H2,1H3,(H,21,22)(H,16,18,20)/t9-,10-/m0/s1 INCHIAUX=JTHQZBHSQMWXEI-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278492 SCANS=3877 59.661369 1286.699951 60.012501 1192.150024 73.160652 1433.040039 91.054352 1599.180054 99.571243 1585.180054 99.700981 1341.569946 100.918327 1521.390015 108.855583 1282.890015 115.054352 4523.660156 116.391739 1317.530029 123.767342 1535.01001 130.065262 4182.27002 131.072784 6382.22998 142.065308 1669.469971 143.072861 4668.540039 144.080688 2220.790039 146.060379 3127.73999 157.076065 17362.130859 159.067749 32939.429688 160.075684 11713.5 162.091278 2025.920044 172.061768 1710.199951 173.047379 2828.48999 174.091446 16472.849609 176.070358 2340.830078 185.070953 49349.871094 186.054871 5779.040039 189.101593 2588.580078 202.073746 17229.919922 203.080475 2452.52002 213.077194 2754.0 214.469543 1373.699951 217.097336 10152.490234 218.081161 122434.84375 219.100571 1593.589966 229.060944 24390.779297 235.332474 1462.26001 261.086975 112145.476562 293.112976 3808.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016278495 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278495 SCANS=3878 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278497 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)16-9(3)13(20)17-11(18)7-6-10(15)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,19)(H,21,22)(H,17,18,20)/t8?,9-,10-/m0/s1 INCHIAUX=CJKSIFKDCXUNSJ-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278497 SCANS=3879 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278499 PEPMASS=463.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C27H46N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(30)29-25(22(3)6-2)26(31)28-23(4)27(32)33/h10-11,13-14,16-17,22-23,25H,5-9,12,15,18-21H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/b11-10-,14-13-,17-16-/t22-,23-,25-/m0/s1 INCHIAUX=RBMRXYXSSHYBHR-MRRCIYLYSA-N PUBMED=AP_218.mzML:scan:3114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278499 SCANS=3880 52.344349 1640.02002 55.055119 5469.540039 57.07069 2768.129883 61.50808 1828.380005 69.070618 9083.5 71.086349 2807.310059 79.054932 4447.660156 81.070457 8246.089844 83.086113 8700.070312 91.054901 9074.959961 91.398293 1998.349976 92.554337 4256.629883 93.070457 28231.619141 95.049629 6419.580078 95.060982 3535.22998 95.086014 9805.879883 96.498756 2157.409912 97.065163 2126.340088 97.101669 6585.839844 100.034737 2440.300049 103.054741 15952.790039 105.07019 3985.830078 109.101479 5030.919922 111.080917 2999.780029 111.1166 2362.290039 120.626472 2322.290039 121.065041 442621.625 121.101013 6514.790039 123.116837 2565.840088 135.117416 5480.22998 135.66893 2317.159912 138.091309 28240.720703 149.096085 26562.029297 164.070602 9386.120117 165.054504 6851.049805 179.07045 9678.580078 182.081009 5758.910156 193.085999 115903.84375 196.097595 2574.080078 210.112396 101734.40625 219.210876 3228.419922 228.122314 3024.649902 236.092346 3644.560059 237.222137 2457.22998 241.376678 2628.469971 262.492493 2223.76001 292.153595 3767.689941 306.170563 3695.48999 361.325897 12982.370117 374.305084 20452.759766 382.889832 2491.030029 402.336273 37353.269531 418.295593 22671.099609 420.310944 9884.669922 422.343597 8382.570312 443.777771 2362.659912 446.326324 440690.1875 463.339355 12871.55957 463.447235 5262.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016278501 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C12H20N2O4/c1-5-8(4)10(14-11(17)7(2)3)12(18)13-6-9(15)16/h8,10H,2,5-6H2,1,3-4H3,(H,13,18)(H,14,17)(H,15,16)/t8-,10-/m1/s1 INCHIAUX=NFGDHQMPXNBGOA-PSASIEDQSA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278501 SCANS=3881 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016278503 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H20N2O4/c1-4-5-6-9(15)13-7-10(16)14-11(8(2)3)12(17)18/h5-6,8,11H,4,7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/b6-5+/t11-/m0/s1 INCHIAUX=LBYVRUGZZSIGMU-QRGHLMKCSA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278503 SCANS=3882 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016278505 PEPMASS=463.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C27H46N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)29-24(21-22(2)3)26(31)28-23(4)27(32)33/h9-10,12-13,15-16,22-24H,5-8,11,14,17-21H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/b10-9-,13-12-,16-15-/t23-,24-/m0/s1 INCHIAUX=FUJBNEMJOSEBOF-BQMBNREYSA-N PUBMED=AP_218.mzML:scan:3114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278505 SCANS=3883 52.344349 1640.02002 55.055119 5469.540039 57.07069 2768.129883 61.50808 1828.380005 69.070618 9083.5 71.086349 2807.310059 79.054932 4447.660156 81.070457 8246.089844 83.086113 8700.070312 91.054901 9074.959961 91.398293 1998.349976 92.554337 4256.629883 93.070457 28231.619141 95.049629 6419.580078 95.060982 3535.22998 95.086014 9805.879883 96.498756 2157.409912 97.065163 2126.340088 97.101669 6585.839844 100.034737 2440.300049 103.054741 15952.790039 105.07019 3985.830078 109.101479 5030.919922 111.080917 2999.780029 111.1166 2362.290039 120.626472 2322.290039 121.065041 442621.625 121.101013 6514.790039 123.116837 2565.840088 135.117416 5480.22998 135.66893 2317.159912 138.091309 28240.720703 149.096085 26562.029297 164.070602 9386.120117 165.054504 6851.049805 179.07045 9678.580078 182.081009 5758.910156 193.085999 115903.84375 196.097595 2574.080078 210.112396 101734.40625 219.210876 3228.419922 228.122314 3024.649902 236.092346 3644.560059 237.222137 2457.22998 241.376678 2628.469971 262.492493 2223.76001 292.153595 3767.689941 306.170563 3695.48999 361.325897 12982.370117 374.305084 20452.759766 382.889832 2491.030029 402.336273 37353.269531 418.295593 22671.099609 420.310944 9884.669922 422.343597 8382.570312 443.777771 2362.659912 446.326324 440690.1875 463.339355 12871.55957 463.447235 5262.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016278506 PEPMASS=507.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-valine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)32-24-21-22-26(32)29(34)31-28(25(2)3)30(35)36/h11-12,25-26,28H,4-10,13-24H2,1-3H3,(H,31,34)(H,35,36)/b12-11-/t26-,28-/m0/s1 INCHIAUX=GRTBUUGSDMJRCY-FBNHFGBFSA-N PUBMED=AP_218.mzML:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278506 SCANS=3884 55.054871 3757.310059 60.880192 2075.350098 61.90723 2348.73999 67.054733 4350.129883 68.505249 2086.439941 69.070099 4513.600098 71.086372 17606.480469 79.054398 5146.290039 81.070396 12794.700195 83.085861 10674.610352 86.092339 2601.719971 86.097 39111.339844 88.112694 288616.09375 91.054787 4675.669922 93.070427 22973.179688 95.080238 2537.090088 95.085968 33340.78125 97.064987 2498.51001 105.070259 20076.189453 107.085854 19584.439453 109.065041 3572.850098 109.101143 11671.139648 117.069832 4849.100098 119.085709 30224.130859 121.064667 7955.25 121.101379 20955.060547 123.080307 8336.349609 124.143127 2316.659912 127.420258 2460.959961 127.897942 3009.439941 129.069809 5692.419922 130.122437 7053.919922 131.085709 20724.230469 133.101273 16908.869141 135.080063 3886.409912 135.116852 24899.189453 137.09581 6547.450195 141.06958 5712.359863 142.07724 3779.110107 143.085541 30411.849609 145.101227 31234.650391 147.116669 12350.360352 149.095535 3021.949951 149.131882 3618.26001 151.110382 3637.120117 155.085419 22477.060547 156.092972 9175.55957 156.138046 7067.169922 157.101181 45937.789062 159.116684 37644.640625 161.095596 10706.19043 161.131943 11001.269531 163.111313 10776.740234 167.086212 6162.180176 168.092682 3184.51001 169.101135 84478.273438 171.080521 21030.710938 171.116669 148342.671875 173.096283 6087.649902 173.132584 17918.449219 175.111465 11166.950195 175.147583 5357.339844 177.12738 5570.5 179.085022 6242.759766 180.09314 2933.570068 181.100754 18764.900391 182.108826 7309.290039 183.116714 48503.359375 185.095932 10418.94043 185.132507 63599.039062 187.111832 7308.52002 187.148346 12035.610352 189.127136 7363.899902 193.101273 6091.470215 194.109558 3871.77002 195.116852 79349.546875 196.124832 5037.52002 196.169525 3283.219971 197.095322 7847.959961 197.132477 104191.398438 198.18602 3075.629883 199.110291 4747.100098 199.14827 21661.5 201.127319 10675.320312 201.164017 3857.139893 203.143173 12537.910156 205.158951 2938.01001 207.116623 13616.169922 208.124817 4148.189941 209.09639 2635.840088 209.132309 40354.210938 211.112076 8274.179688 211.148193 53217.75 213.127136 109951.8125 213.162735 8117.069824 215.143036 31698.519531 217.1586 13841.780273 219.115631 3993.669922 219.174667 3277.860107 220.123413 3094.77002 221.132217 38404.191406 222.140335 3622.100098 223.112869 3676.580078 223.147919 58925.511719 224.155167 4292.290039 225.127014 9164.629883 225.163483 32408.359375 227.142578 34059.300781 229.122391 72949.820312 229.157303 14270.599609 231.117081 3245.0 231.137787 10972.040039 233.131866 6943.709961 235.14801 22494.990234 237.163773 37817.378906 239.142624 89058.132812 239.180176 7882.5 241.158096 21094.279297 243.137436 3683.120117 243.173676 4103.560059 245.153702 4213.97998 247.147766 14354.040039 248.200653 8935.519531 249.163574 16526.75 250.214981 4086.709961 251.143402 7967.410156 251.179337 14480.740234 253.158997 20358.339844 253.182129 3306.570068 253.193756 2947.02002 255.173721 6115.609863 257.153473 7109.830078 261.164734 13162.80957 263.177917 4524.209961 264.187561 3548.199951 264.231812 3951.26001 265.158569 22901.619141 267.174194 22010.990234 269.189667 4429.180176 275.178406 5162.220215 277.194977 87659.84375 279.174866 31705.099609 279.210419 165828.296875 281.189026 3329.120117 288.18576 3508.52002 293.225128 22769.720703 295.206726 12915.959961 295.238251 5156.720215 297.187897 4502.310059 297.220795 92512.21875 300.231537 9768.669922 303.210358 81509.773438 311.236176 8674.94043 314.246918 4369.620117 315.231079 6936.72998 321.220947 429074.1875 323.237152 3808.669922 326.246857 5101.540039 339.231506 152524.734375 352.266266 3050.600098 357.241089 18130.519531 366.279541 5693.180176 408.325714 179230.609375 426.336334 344288.46875 444.346985 1062223.5 445.111115 2976.790039 462.357391 284446.0 517.879272 2813.0 END IONS BEGIN IONS TITLE=CCMSLIB00016278508 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278508 SCANS=3885 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016278510 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278510 SCANS=3886 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278512 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278512 SCANS=3887 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278514 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278514 SCANS=3888 59.57119 1358.5 80.141319 1173.079956 80.658188 1197.400024 90.055656 2130.209961 91.05468 1764.969971 93.070503 5214.879883 103.054703 2667.780029 121.065079 68933.773438 144.080887 4765.370117 149.0961 3369.73999 164.070663 35604.910156 165.054184 1448.079956 192.102036 4043.550049 193.086227 9801.259766 208.060562 5072.459961 236.09166 67362.039062 268.263428 3724.370117 296.176178 3185.699951 313.321838 2807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016278516 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278516 SCANS=3889 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278519 PEPMASS=324.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-asparagine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C15H21N3O5/c1-2-3-4-7-13(20)18-8-5-6-11(18)14(21)17-10(15(22)23)9-12(16)19/h1,10-11H,3-9H2,(H2,16,19)(H,17,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=UEXHISDBKBWAOY-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278519 SCANS=3890 57.430511 1287.459961 95.923668 1644.569946 115.054672 3595.800049 118.065376 2565.51001 128.582336 1575.150024 130.064789 1978.589966 131.073334 4566.490234 133.053314 2042.359985 142.065262 3106.610107 143.072983 5394.970215 144.080597 1632.719971 146.059784 1865.790039 148.07518 1867.449951 157.076096 11483.160156 159.067902 31864.830078 160.075531 12990.519531 174.090988 12116.990234 176.070755 1736.540039 179.586731 1728.130005 184.064651 1790.97998 185.070999 43976.179688 186.05545 4751.660156 189.101837 2151.050049 202.073654 14367.099609 203.081528 2313.300049 213.076584 1596.579956 217.097275 12004.290039 218.081177 113809.75 229.06076 20542.75 261.086945 97540.609375 278.149841 1808.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016278521 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278521 SCANS=3891 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016278523 PEPMASS=493.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)31-22-19-20-26(31)28(33)30-25(29(34)35)23-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,33)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=RBEWSPQDXPDFPR-MRMKNCAQSA-N PUBMED=AP_218.mzML:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278523 SCANS=3892 64.369789 1400.26001 86.09697 2443.72998 88.112717 12154.240234 92.554527 6744.490234 105.070763 1628.560059 110.064636 1686.650024 129.255646 1731.660034 157.101059 3983.959961 169.100937 3918.399902 171.116882 7028.430176 177.477646 2012.089966 185.133148 4415.819824 195.116806 3269.550049 197.132767 6244.200195 213.127396 4986.709961 221.133881 3297.949951 223.147186 2948.080078 229.121414 3939.370117 237.162933 2955.679932 239.143463 2851.580078 247.568512 1918.869995 277.193176 3147.649902 279.210876 7047.620117 288.921875 1900.52002 297.222046 3996.159912 303.210999 4277.149902 321.220856 17781.859375 339.231628 8616.490234 393.665894 1934.920044 400.44696 2092.469971 408.324219 6144.560059 426.335846 19742.630859 444.346771 56821.5 462.357666 16589.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016278525 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-14(21)7-6-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=GUYRCXGIGXWBIM-SPOOISQMSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278525 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278525 SCANS=3893 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278527 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)7-13(20)19-14(21)8-11(17)15(22)18-12(16(23)24)6-9(2)3/h9-12H,5-8,17H2,1-4H3,(H,18,22)(H,23,24)(H,19,20,21)/t10?,11-,12-/m0/s1 INCHIAUX=DKXJJLTYWQSXTF-RAMGSTBQSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278527 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278527 SCANS=3894 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278530 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278530 SCANS=3895 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278532 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12+,15-/m1/s1 INCHIAUX=YXDKJVKTKKYNEP-TYNCELHUSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278532 SCANS=3896 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278534 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)16-8-12(18)15-6-4-3-5-10(14)13(19)20/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1 INCHIAUX=WHNYTAMLGMHORJ-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278534 SCANS=3897 55.055069 1648.0 55.956989 1133.420044 58.83173 1261.790039 67.076424 1158.290039 69.070709 3286.620117 94.936119 1275.48999 98.060608 5772.790039 102.05542 1534.22998 112.07592 11044.599609 115.087097 1577.23999 116.070663 2913.169922 128.107101 1622.73999 129.102417 32635.130859 144.081009 7681.47998 144.102295 3722.659912 145.097412 1824.579956 161.127899 1341.140015 166.565063 1134.670044 168.112823 7185.759766 193.780365 1380.800049 197.128403 4667.5 211.144089 108834.320312 220.808594 1310.199951 228.002029 1512.540039 242.150177 28623.410156 243.116714 1484.089966 243.1707 8815.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016278536 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)16-8-12(18)15-6-4-3-5-10(14)13(19)20/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1 INCHIAUX=WHNYTAMLGMHORJ-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278536 SCANS=3898 53.73373 1162.709961 58.066059 6896.990234 58.406071 1228.430054 59.01387 1552.369995 60.553089 1201.719971 66.37587 1633.22998 70.065933 26536.810547 71.453644 1151.349976 72.081467 8460.849609 74.024521 7038.029785 82.065742 2255.040039 84.08152 16847.199219 88.039963 27798.230469 90.042969 1458.02002 96.044792 1867.859985 98.060478 4338.759766 98.096931 21946.779297 100.112968 2617.51001 102.049042 2556.27002 102.055443 43851.949219 110.096771 12680.679688 112.112137 1700.930054 114.05542 7649.410156 116.070953 80200.25 120.918983 1394.810059 127.086983 2783.48999 128.07074 86442.828125 130.086411 64010.46875 141.102158 2927.840088 142.086334 93221.109375 144.101959 61318.871094 144.113525 1875.420044 145.097183 1457.410034 147.113022 2912.639893 153.102386 8654.80957 159.112534 2445.639893 161.128296 2957.77002 173.12854 90287.046875 185.128494 12652.820312 187.144089 138714.9375 193.00502 1527.869995 199.107941 1935.369995 199.143997 16503.279297 200.148087 3120.340088 210.123978 2475.139893 213.122162 1689.189941 213.159454 4844.77002 242.149033 6305.799805 245.149811 2508.159912 256.165009 4383.189941 271.220276 2722.389893 288.191711 139031.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016278538 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278538 SCANS=3899 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016278540 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278540 SCANS=3900 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278542 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278542 SCANS=3901 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016278544 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-12(19)16-9(2)13(20)17-10(14(21)22)7-8-11(15)18/h9-10H,3-8H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=ZMESWVGEDUYXHB-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278544 SCANS=3902 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278545 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-14(18(25)26)10-8-9-12-19/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=GJFYLIYFJWNTEO-YCPHGPKFSA-N PUBMED=AP_218.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278545 SCANS=3903 57.070511 1539.869995 72.081398 2396.23999 85.065269 1849.310059 93.534607 1547.140015 94.683578 1796.810059 98.060822 3020.899902 102.055473 4399.740234 113.071411 10893.709961 127.551857 1427.140015 130.086838 2950.23999 142.122696 11805.379883 149.829498 1751.380005 151.711426 1597.079956 151.892929 1454.300049 155.117905 22603.970703 171.555298 1565.469971 198.123688 88515.460938 201.187561 1531.77002 213.123642 4875.490234 227.138672 8449.650391 230.150772 4492.069824 244.165192 12584.179688 282.181427 3658.110107 291.702179 1776.48999 328.222626 11030.410156 342.23822 5417.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016278547 PEPMASS=374.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-14(18(25)26)10-8-9-12-19/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=GJFYLIYFJWNTEO-YCPHGPKFSA-N PUBMED=AP_218.mzML:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278547 SCANS=3904 54.653149 1275.98999 69.570442 1291.140015 72.081619 2339.469971 78.309769 1478.829956 113.071388 6926.040039 121.064957 11770.610352 122.06871 7236.189941 127.086502 2661.570068 145.061691 1939.709961 155.117889 18475.259766 159.076797 2027.560059 170.153503 4355.120117 173.091888 2485.800049 198.123718 40671.648438 210.434387 1572.839966 213.123978 5886.569824 227.13913 6430.049805 230.150024 6997.089844 244.165771 7860.109863 263.722412 1746.469971 274.045197 1948.420044 328.224152 8041.220215 342.238251 6221.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016278549 PEPMASS=271.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-proline_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C12H18N2O5/c1-8(15)4-5-10(16)14-6-2-3-9(14)12(19)13-7-11(17)18/h9H,2-7H2,1H3,(H,13,19)(H,17,18)/t9-/m0/s1 INCHIAUX=RMHIRZHHMMPDSC-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278549 SCANS=3905 50.715919 1079.439941 54.353958 1144.910034 69.027222 1196.680054 79.054863 4951.549805 79.680939 1420.589966 81.801819 1173.0 90.348053 1195.48999 98.662888 1518.930054 103.054733 5661.890137 105.063904 2490.409912 105.070389 31483.189453 107.049782 2627.560059 107.085678 3139.070068 120.057381 7082.810059 133.064728 1821.72998 135.080612 50843.25 137.059799 4570.359863 144.080856 16951.199219 145.084503 25468.769531 147.044067 6130.419922 149.79245 1735.810059 160.075912 1908.73999 170.154175 5104.339844 179.070251 58176.941406 204.065445 2553.840088 222.07608 151957.328125 230.138275 2041.27002 240.08757 2311.669922 240.232208 3030.070068 254.102173 1948.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016278552 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-asparagine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-3-4-5-6-10(17)15-8(2)12(19)16-11(18)7-9(14)13(20)21/h8-9H,3-7,14H2,1-2H3,(H,15,17)(H,20,21)(H,16,18,19)/t8-,9-/m0/s1 INCHIAUX=UBBMPDUHFSXJOM-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278552 SCANS=3906 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278554 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=HAJPXGRMBKMAOZ-ABRBJEARSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278554 SCANS=3907 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016278556 PEPMASS=334.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-threonine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-8(18)7-11(20)17-12(9(2)19)13(21)16-6-4-3-5-10(15)14(22)23/h8-10,12,18-19H,3-7,15H2,1-2H3,(H,16,21)(H,17,20)(H,22,23)/t8?,9-,10+,12+/m1/s1 INCHIAUX=VIGVRLZQLSSYIV-YQUAEPEUSA-N PUBMED=AP_218.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278556 SCANS=3908 55.055191 10779.650391 56.01413 1708.449951 58.935188 1411.819946 67.082848 1326.280029 70.065727 2402.179932 74.024437 3830.780029 74.680237 1313.530029 76.294617 1394.400024 84.081078 2894.080078 88.039909 18521.539062 92.54702 2015.48999 96.126579 1690.839966 98.060547 166643.25 102.055351 14735.230469 113.071114 13040.740234 114.055351 3396.379883 116.070877 24979.679688 127.086433 1924.560059 128.071075 2453.840088 130.086319 20336.359375 142.085922 1899.97998 144.101288 2884.800049 153.101959 5262.47998 155.118164 11442.75 159.112808 5477.490234 180.113678 2667.909912 181.097443 1620.560059 198.123627 31906.039062 212.139603 6859.009766 213.123138 20688.630859 224.102814 69109.757812 242.113266 18692.449219 243.133041 1806.0 256.128998 165428.578125 270.144775 72759.117188 271.164825 3268.51001 288.155762 3409.77002 302.170471 4782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016278558 PEPMASS=351.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-threonine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-8(18)7-11(20)17-12(9(2)19)13(21)16-6-4-3-5-10(15)14(22)23/h8-10,12,18-19H,3-7,15H2,1-2H3,(H,16,21)(H,17,20)(H,22,23)/t8?,9-,10+,12+/m1/s1 INCHIAUX=VIGVRLZQLSSYIV-YQUAEPEUSA-N PUBMED=AP_218.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278558 SCANS=3909 55.05513 15161.519531 55.073921 1400.060059 56.01429 1408.790039 70.065941 2646.219971 74.024246 2941.100098 74.969582 1703.310059 84.081398 3918.649902 88.03994 25683.769531 88.757423 1721.630005 92.853157 1473.339966 98.060562 251079.03125 102.055397 23066.300781 105.070732 1750.290039 113.071426 16885.630859 114.055443 5267.77002 116.070976 31733.880859 128.070831 2858.149902 130.086472 31881.669922 144.102295 5140.790039 148.047379 1807.27002 153.102219 3504.209961 155.117722 18741.769531 159.112732 7151.52002 179.070496 6117.279785 180.113297 3557.25 181.096573 2458.040039 195.216919 1634.800049 198.123672 52087.871094 199.107086 1841.319946 206.092789 2080.429932 212.139313 14323.69043 213.123306 29215.810547 224.102768 131707.890625 226.15712 2369.820068 227.139069 2392.050049 242.113449 26268.269531 256.128998 448173.59375 259.318085 1986.329956 270.144714 154497.65625 288.155182 46235.199219 302.170837 43850.789062 334.196564 6036.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016278560 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278560 SCANS=3910 69.143623 1301.689941 71.086243 3446.879883 89.060432 3127.52002 99.080963 2165.73999 102.055351 6256.5 105.505173 1540.72998 113.070686 1823.030029 114.410789 1517.410034 115.008003 1589.569946 130.086182 6818.370117 130.655823 1636.939941 133.086441 3637.530029 145.458618 1644.23999 155.118011 4336.72998 156.138138 3727.27002 171.340607 1542.829956 177.582184 1614.76001 198.123871 26976.619141 244.165543 10675.80957 290.207153 7193.069824 296.19696 20115.359375 342.238251 4988.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016278563 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278563 SCANS=3911 50.151241 1133.040039 57.859669 1499.170044 67.24482 1367.670044 71.086258 4839.720215 72.081429 5608.049805 85.785339 1401.089966 89.060204 3449.98999 98.059647 1385.680054 99.080704 1891.709961 102.05526 4551.890137 105.728783 2110.530029 112.087143 1756.75 113.071114 9633.650391 127.086601 4796.859863 130.086533 3469.280029 133.085785 3914.330078 145.061096 4129.75 155.11792 34548.230469 170.154099 7284.680176 172.143463 3305.709961 173.092285 6071.850098 185.091965 1695.609985 198.123688 70160.117188 227.13887 28571.050781 244.165421 29570.330078 293.473938 1717.650024 324.761475 1727.380005 342.238647 30180.789062 370.287292 2071.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016278565 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278565 SCANS=3912 52.123051 1655.25 52.532082 1288.339966 55.972092 1354.599976 59.992161 1624.280029 71.086189 1871.849976 75.90696 1424.51001 88.924667 1369.560059 89.060226 3142.840088 99.021248 1679.02002 99.080673 3385.610107 102.055489 8137.560059 113.071358 6535.859863 125.041267 1287.390015 127.907707 1329.829956 130.086365 5587.319824 133.085999 3055.560059 144.101532 1787.449951 155.117981 9912.179688 156.101334 2020.689941 156.138077 10975.5 175.02565 1499.670044 176.291245 1670.670044 189.102524 7634.509766 198.123657 69321.179688 244.165314 9500.490234 253.190231 2394.860107 273.158661 2763.810059 282.150269 1721.050049 287.17511 2690.199951 290.206665 2675.570068 296.196655 27497.230469 342.238281 6940.419922 368.548615 1653.439941 388.262939 1978.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016278567 PEPMASS=334.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-threonine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-9(18)12(14(21)22)17-13(20)10(5-3-4-7-15)16-11(19)6-8-23-2/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=RXQAEXKOPNXNOC-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278567 SCANS=3913 55.055191 10779.650391 56.01413 1708.449951 58.935188 1411.819946 67.082848 1326.280029 70.065727 2402.179932 74.024437 3830.780029 74.680237 1313.530029 76.294617 1394.400024 84.081078 2894.080078 88.039909 18521.539062 92.54702 2015.48999 96.126579 1690.839966 98.060547 166643.25 102.055351 14735.230469 113.071114 13040.740234 114.055351 3396.379883 116.070877 24979.679688 127.086433 1924.560059 128.071075 2453.840088 130.086319 20336.359375 142.085922 1899.97998 144.101288 2884.800049 153.101959 5262.47998 155.118164 11442.75 159.112808 5477.490234 180.113678 2667.909912 181.097443 1620.560059 198.123627 31906.039062 212.139603 6859.009766 213.123138 20688.630859 224.102814 69109.757812 242.113266 18692.449219 243.133041 1806.0 256.128998 165428.578125 270.144775 72759.117188 271.164825 3268.51001 288.155762 3409.77002 302.170471 4782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016278569 PEPMASS=351.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-threonine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H27N3O6/c1-9(18)12(14(21)22)17-13(20)10(5-3-4-7-15)16-11(19)6-8-23-2/h9-10,12,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12+/m1/s1 INCHIAUX=RXQAEXKOPNXNOC-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278569 SCANS=3914 55.05513 15161.519531 55.073921 1400.060059 56.01429 1408.790039 70.065941 2646.219971 74.024246 2941.100098 74.969582 1703.310059 84.081398 3918.649902 88.03994 25683.769531 88.757423 1721.630005 92.853157 1473.339966 98.060562 251079.03125 102.055397 23066.300781 105.070732 1750.290039 113.071426 16885.630859 114.055443 5267.77002 116.070976 31733.880859 128.070831 2858.149902 130.086472 31881.669922 144.102295 5140.790039 148.047379 1807.27002 153.102219 3504.209961 155.117722 18741.769531 159.112732 7151.52002 179.070496 6117.279785 180.113297 3557.25 181.096573 2458.040039 195.216919 1634.800049 198.123672 52087.871094 199.107086 1841.319946 206.092789 2080.429932 212.139313 14323.69043 213.123306 29215.810547 224.102768 131707.890625 226.15712 2369.820068 227.139069 2392.050049 242.113449 26268.269531 256.128998 448173.59375 259.318085 1986.329956 270.144714 154497.65625 288.155182 46235.199219 302.170837 43850.789062 334.196564 6036.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016278572 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278572 SCANS=3915 50.477421 1099.959961 57.0769 1219.22998 61.525009 1233.969971 68.71698 1092.930054 71.050056 1682.380005 90.055687 4992.549805 90.242378 1170.23999 90.977219 1608.380005 96.095657 1475.400024 99.044769 11001.580078 123.166672 1256.829956 129.10257 5629.439941 162.709015 1372.040039 183.839813 1296.369995 186.798782 1295.930054 208.954895 1741.469971 209.12886 13211.280273 227.139252 6923.080078 277.664673 1317.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016278573 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-threonine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)16-10(6-4-5-7-15)13(20)17-11(9(3)18)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=AYUAOOBATBSAPQ-VWYCJHECSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278573 SCANS=3916 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278575 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278575 SCANS=3917 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278577 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-leucine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-11(2)9-14(17(23)24)20-16(22)13(7-5-6-8-18)19-15(21)10-12(3)4/h11-14H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=LFYJMKUHBXNZDC-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278577 SCANS=3918 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278578 PEPMASS=271.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-proline (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O5/c1-8(15)4-5-10(16)13-7-11(17)14-6-2-3-9(14)12(18)19/h9H,2-7H2,1H3,(H,13,16)(H,18,19)/t9-/m0/s1 INCHIAUX=XKNNPYFPSAQSNS-VIFPVBQESA-N PUBMED=AP_218.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278578 SCANS=3919 50.715919 1079.439941 54.353958 1144.910034 69.027222 1196.680054 79.054863 4951.549805 79.680939 1420.589966 81.801819 1173.0 90.348053 1195.48999 98.662888 1518.930054 103.054733 5661.890137 105.063904 2490.409912 105.070389 31483.189453 107.049782 2627.560059 107.085678 3139.070068 120.057381 7082.810059 133.064728 1821.72998 135.080612 50843.25 137.059799 4570.359863 144.080856 16951.199219 145.084503 25468.769531 147.044067 6130.419922 149.79245 1735.810059 160.075912 1908.73999 170.154175 5104.339844 179.070251 58176.941406 204.065445 2553.840088 222.07608 151957.328125 230.138275 2041.27002 240.08757 2311.669922 240.232208 3030.070068 254.102173 1948.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016278580 PEPMASS=402.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)22-17(15-24)19(26)23-16(20(27)28)12-10-11-14-21/h16-17,24H,2-15,21H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17+/m0/s1 INCHIAUX=WYMWIBKSKIDZQJ-DLBZAZTESA-N PUBMED=AP_218.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278580 SCANS=3920 54.512508 1239.930054 55.00441 1426.390015 57.070709 3026.98999 60.267231 1391.98999 61.414471 1203.079956 62.75478 1228.119995 71.470444 1689.01001 72.081497 3305.0 73.21077 1464.819946 75.982437 1388.369995 82.187103 1599.869995 88.112663 7363.779785 88.200729 1598.77002 93.957253 1525.969971 98.060341 5532.359863 102.055382 4655.009766 113.071342 21492.539062 116.07122 1948.300049 127.086662 4187.049805 127.11171 4496.209961 128.697418 1517.22998 130.086731 3979.290039 144.080856 2929.800049 145.06134 3991.850098 153.517395 1504.880005 155.117828 44979.78125 159.076721 1834.839966 159.112717 1597.430054 160.076508 2466.830078 162.091125 6325.200195 172.075562 13487.549805 184.169357 17851.619141 189.102173 42832.210938 191.847992 1557.099976 198.123657 177303.640625 198.184113 7844.009766 199.107681 2038.23999 200.070969 8380.0 213.123108 13846.179688 217.09668 4208.220215 227.139084 15030.679688 230.14978 12870.360352 244.165421 15339.209961 287.175507 21307.650391 299.142487 1893.650024 304.200226 4726.0 315.167938 2175.25 324.226929 2856.850098 356.254181 19905.740234 370.269501 13435.150391 399.119232 1788.73999 402.270844 10311.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016278582 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C16H31N3O4/c1-2-3-4-5-6-10-14(20)19-13(9-7-8-11-17)16(23)18-12-15(21)22/h13H,2-12,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)/t13-/m0/s1 INCHIAUX=GVTNHRANBMSMQC-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278582 SCANS=3921 50.50539 1072.119995 64.902229 1334.73999 69.070717 8955.089844 75.196533 1281.290039 83.086113 5471.140137 84.081497 1926.160034 86.096947 2273.300049 90.977119 2261.149902 93.070183 1919.0 95.085983 1802.01001 98.060417 5135.160156 100.313766 1712.130005 102.055344 2094.189941 110.096703 3896.290039 111.080849 4978.140137 112.068398 1902.630005 112.076103 36874.609375 124.112099 2710.709961 125.096519 2288.610107 125.134148 1360.01001 129.102188 17697.859375 130.086456 2409.179932 135.080673 1720.630005 138.091537 1369.939941 139.074997 8786.620117 144.101715 4595.490234 153.090271 1976.670044 156.102249 10668.0 157.085297 1636.910034 158.117416 8859.099609 161.128738 2068.560059 170.117783 10089.75 174.112473 2014.810059 175.143402 3013.5 188.142609 2553.689941 218.458893 1492.079956 223.180588 2074.429932 239.175079 3347.689941 267.17041 43574.910156 276.108429 1462.400024 281.186035 21586.789062 284.196472 35226.570312 298.212311 23471.109375 313.211395 6053.569824 330.12384 1634.619995 330.238434 2246.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016278585 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)16-11(8-9(2)3)14(19)17-13(10(4)5)15(20)21/h9-11,13H,8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=SBBZBRWEJKMVIX-AAEUAGOBSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278585 SCANS=3922 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016278587 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-valine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)16-11(8-9(2)3)14(19)17-13(10(4)5)15(20)21/h9-11,13H,8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=SBBZBRWEJKMVIX-AAEUAGOBSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278587 SCANS=3923 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016278589 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-leucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)16-11(4)14(19)17-12(15(20)21)9-10(2)3/h1,10-12H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=RYHFYDKXPVWJNR-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278589 SCANS=3924 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016278591 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-leucine (known isomers: 15; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)16-11(4)14(19)17-12(15(20)21)9-10(2)3/h1,10-12H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=RYHFYDKXPVWJNR-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278591 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278591 SCANS=3925 65.442047 1259.26001 90.18708 1278.920044 121.065033 58713.46875 138.091171 2980.399902 149.096451 1874.140015 176.938248 2104.360107 180.101959 2405.97998 182.080887 4981.02002 191.204666 1350.01001 193.085922 13965.889648 204.933228 1641.51001 208.133347 8083.330078 210.11235 16817.070312 224.091599 10965.950195 232.927673 4281.720215 250.938187 5022.669922 252.12291 52741.339844 256.261902 2149.780029 297.157806 10190.120117 297.291046 1748.920044 319.47168 1412.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016278593 PEPMASS=463.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C27H46N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(30)29-25(22(3)6-2)26(31)28-23(4)27(32)33/h10-11,13-14,16-17,22-23,25H,5-9,12,15,18-21H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/b11-10-,14-13-,17-16-/t22-,23+,25-/m1/s1 INCHIAUX=RBMRXYXSSHYBHR-NFZKWBKDSA-N PUBMED=AP_218.mzML:scan:3114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278593 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278593 SCANS=3926 52.344349 1640.02002 55.055119 5469.540039 57.07069 2768.129883 61.50808 1828.380005 69.070618 9083.5 71.086349 2807.310059 79.054932 4447.660156 81.070457 8246.089844 83.086113 8700.070312 91.054901 9074.959961 91.398293 1998.349976 92.554337 4256.629883 93.070457 28231.619141 95.049629 6419.580078 95.060982 3535.22998 95.086014 9805.879883 96.498756 2157.409912 97.065163 2126.340088 97.101669 6585.839844 100.034737 2440.300049 103.054741 15952.790039 105.07019 3985.830078 109.101479 5030.919922 111.080917 2999.780029 111.1166 2362.290039 120.626472 2322.290039 121.065041 442621.625 121.101013 6514.790039 123.116837 2565.840088 135.117416 5480.22998 135.66893 2317.159912 138.091309 28240.720703 149.096085 26562.029297 164.070602 9386.120117 165.054504 6851.049805 179.07045 9678.580078 182.081009 5758.910156 193.085999 115903.84375 196.097595 2574.080078 210.112396 101734.40625 219.210876 3228.419922 228.122314 3024.649902 236.092346 3644.560059 237.222137 2457.22998 241.376678 2628.469971 262.492493 2223.76001 292.153595 3767.689941 306.170563 3695.48999 361.325897 12982.370117 374.305084 20452.759766 382.889832 2491.030029 402.336273 37353.269531 418.295593 22671.099609 420.310944 9884.669922 422.343597 8382.570312 443.777771 2362.659912 446.326324 440690.1875 463.339355 12871.55957 463.447235 5262.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016278595 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=VMTWMCJFWHDRML-HFCJNZDQSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278595 SCANS=3927 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278597 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)20-15(22)9-8-12(18)16(23)19-13(17(24)25)10-11(2)3/h11-13H,4-10,18H2,1-3H3,(H,19,23)(H,24,25)(H,20,21,22)/t12-,13-/m0/s1 INCHIAUX=HZESAVNVORXZKW-STQMWFEESA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278597 SCANS=3928 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278599 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-leucine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-7(2)4-9(12(18)19)14-11(17)6-13-10(16)5-8(3)15/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8?,9-/m0/s1 INCHIAUX=OKBZKVHDVAJSGD-GKAPJAKFSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278599 SCANS=3929 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278601 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-leucine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-7(2)4-9(12(18)19)14-11(17)6-13-10(16)5-8(3)15/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8?,9-/m0/s1 INCHIAUX=OKBZKVHDVAJSGD-GKAPJAKFSA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278601 SCANS=3930 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016278603 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278603 SCANS=3931 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278605 PEPMASS=285.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-threonine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H20N2O5/c1-7(2)12(18)15-6-4-5-9(15)11(17)14-10(8(3)16)13(19)20/h8-10,16H,1,4-6H2,2-3H3,(H,14,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=BOFDFFKAPGYAKD-UTLUCORTSA-N PUBMED=AP_218.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278605 SCANS=3932 51.023979 14124.55957 58.692402 10516.910156 59.011009 21878.449219 59.01424 53315.300781 77.039146 27533.609375 79.054993 604268.125 80.664078 11874.620117 85.515282 12418.820312 91.054817 210101.5 92.062241 13283.389648 92.547836 16350.549805 93.070503 32461.320312 95.049591 108059.671875 103.054741 782336.75 105.070351 3624983.75 107.049538 243679.359375 107.078827 26111.849609 107.08596 425600.84375 109.065201 97165.96875 115.054626 147261.6875 117.057617 18285.919922 117.070297 177516.03125 118.065453 92127.851562 119.049133 22415.439453 119.060867 17723.210938 120.057297 880514.25 121.065086 160005.390625 131.060593 32476.490234 133.064987 134226.15625 134.036331 12089.580078 134.060898 13109.719727 135.080566 5739967.0 137.059799 707799.25 145.052887 18814.880859 146.060364 101195.007812 147.044128 802720.375 149.059952 51875.039062 150.091476 206428.546875 160.075836 133960.9375 163.062195 61028.730469 163.112244 14896.959961 164.07045 84874.789062 165.054779 46394.300781 169.429932 11975.830078 177.054779 49031.839844 178.086105 55714.261719 179.070297 6808026.5 193.050339 57002.898438 204.065567 231186.1875 205.04921 37134.890625 207.100555 12853.080078 222.076096 16442188.0 236.091415 28697.519531 240.086899 145261.171875 240.230316 17127.460938 268.117798 201864.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016278607 PEPMASS=380.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N3O5/c1-13(23)11-17(24)22-16(12-14-7-3-2-4-8-14)18(25)21-10-6-5-9-15(20)19(26)27/h2-4,7-8,13,15-16,23H,5-6,9-12,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t13?,15-,16-/m0/s1 INCHIAUX=PTHAKFCHYFEKCA-FMYDAXTQSA-N PUBMED=AP_218.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278607 SCANS=3933 51.659981 1355.670044 51.908989 1224.829956 52.23983 1570.709961 85.102242 1419.51001 89.060143 2218.75 92.553886 3100.320068 105.070396 2122.209961 112.07618 3793.97998 119.073303 3524.530029 119.659721 1595.47998 120.080887 4614.529785 129.102402 19840.589844 130.086227 1517.380005 134.096329 3021.879883 146.060028 54694.761719 151.452484 1721.790039 164.069733 1882.660034 172.479233 1638.02002 175.144272 6921.509766 178.086166 89233.09375 182.147675 1752.410034 190.098511 1688.530029 191.082825 2040.609985 201.022827 1494.099976 206.080536 3650.02002 232.075333 3406.469971 233.07933 5543.75 250.088196 2017.439941 251.089752 4258.660156 302.150085 4824.560059 334.176514 15614.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016278609 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-12(20)18-14(10(4)6-2)15(22)19-13(21)8-11(17)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,18,20)(H,23,24)(H,19,21,22)/t9?,10-,11+,14-/m1/s1 INCHIAUX=POXXWWVNPQJBEC-UWFZAAFLSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278609 SCANS=3934 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278612 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-12(19)17-10(7-8-11(15)18)13(20)16-9(2)14(21)22/h9-10H,3-8H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=RBKKPXLCFDBGHJ-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278612 SCANS=3935 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278614 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-threonine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N2O5/c1-3-4-7-11(18)16-8-5-6-10(16)13(19)15-12(9(2)17)14(20)21/h3,9-10,12,17H,1,4-8H2,2H3,(H,15,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=LNAADEIUAGAMSY-SCVCMEIPSA-N PUBMED=AP_218.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278614 SCANS=3936 59.17067 1143.339966 59.840618 1123.900024 92.547218 2415.72998 97.337563 1372.939941 105.070396 6804.609863 106.623268 1246.609985 118.066147 1450.660034 120.056953 1796.48999 130.314651 1383.880005 135.080765 9673.429688 137.05983 1921.859985 138.292511 1349.77002 144.664017 1333.780029 147.569321 1563.76001 179.070282 14297.05957 198.185394 2539.469971 206.339157 1727.609985 222.076035 45632.640625 222.097717 2276.75 246.9888 1257.25 256.988708 1339.709961 282.161407 1782.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016278616 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-12-9-8-10-14(19)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=RSLKJEIKICVMPI-YCPHGPKFSA-N PUBMED=AP_218.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278616 SCANS=3937 57.070511 1539.869995 72.081398 2396.23999 85.065269 1849.310059 93.534607 1547.140015 94.683578 1796.810059 98.060822 3020.899902 102.055473 4399.740234 113.071411 10893.709961 127.551857 1427.140015 130.086838 2950.23999 142.122696 11805.379883 149.829498 1751.380005 151.711426 1597.079956 151.892929 1454.300049 155.117905 22603.970703 171.555298 1565.469971 198.123688 88515.460938 201.187561 1531.77002 213.123642 4875.490234 227.138672 8449.650391 230.150772 4492.069824 244.165192 12584.179688 282.181427 3658.110107 291.702179 1776.48999 328.222626 11030.410156 342.23822 5417.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016278618 PEPMASS=374.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-12-9-8-10-14(19)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=RSLKJEIKICVMPI-YCPHGPKFSA-N PUBMED=AP_218.mzML:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278618 SCANS=3938 54.653149 1275.98999 69.570442 1291.140015 72.081619 2339.469971 78.309769 1478.829956 113.071388 6926.040039 121.064957 11770.610352 122.06871 7236.189941 127.086502 2661.570068 145.061691 1939.709961 155.117889 18475.259766 159.076797 2027.560059 170.153503 4355.120117 173.091888 2485.800049 198.123718 40671.648438 210.434387 1572.839966 213.123978 5886.569824 227.13913 6430.049805 230.150024 6997.089844 244.165771 7860.109863 263.722412 1746.469971 274.045197 1948.420044 328.224152 8041.220215 342.238251 6221.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016278620 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_218.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278620 SCANS=3939 59.547649 1742.589966 60.902721 1481.52002 65.039909 2074.100098 71.572418 1840.349976 77.039612 2798.850098 77.750237 1646.97998 79.05481 5670.839844 91.054642 12063.280273 92.547287 4405.660156 93.070503 22793.089844 94.081993 1914.550049 95.049797 7515.939941 103.054672 126147.460938 105.044693 2441.030029 107.049477 33706.621094 118.066612 2663.129883 120.08107 2798028.75 121.065224 2950.110107 128.006104 1905.469971 129.617691 1928.949951 131.049271 89068.273438 148.076233 2749.379883 149.059784 86608.523438 164.920593 4010.360107 166.086288 1669400.625 167.070633 3430.179932 176.760712 2202.790039 290.214752 2029.51001 295.075348 2699.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016278622 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_218.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278622 SCANS=3940 56.19236 1302.089966 63.691978 1220.51001 69.603203 1562.189941 70.508942 1383.560059 84.081596 1629.150024 106.058167 1558.25 117.632057 1521.959961 129.317093 1346.930054 160.074936 1779.630005 188.032425 3495.469971 188.068222 156873.078125 259.485291 1445.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016278624 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-proline (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)12(16-13(18)9(2)3)14(19)17-8-6-7-11(17)15(20)21/h10-12H,2,5-8H2,1,3-4H3,(H,16,18)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=VJYYUWVGHRJMBB-SRVKXCTJSA-N PUBMED=AP_218.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278624 SCANS=3941 57.07061 4886.720215 66.212082 1423.47998 69.258476 1305.01001 83.456177 1219.349976 85.065483 7030.879883 85.418663 1234.719971 91.054718 1706.800049 93.070427 3263.76001 95.086327 1498.25 95.28154 1495.969971 100.9897 1419.23999 121.064987 77610.84375 129.069763 1755.410034 130.065063 9719.480469 135.080795 1533.349976 144.08078 5443.930176 154.064819 1945.969971 155.072571 1566.709961 156.080612 6109.759766 158.096329 2873.169922 164.070465 89982.5 168.080643 7011.080078 169.088318 2903.120117 170.096527 5120.109863 176.938065 2226.820068 182.096146 7886.77002 184.075912 2377.560059 196.112289 2334.02002 232.929581 3107.419922 248.128021 87423.132812 250.938477 2992.27002 252.174515 4439.810059 254.15329 1870.969971 256.26297 3031.850098 280.169952 23006.400391 297.162354 3189.449951 297.195923 64193.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016278626 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-8-5-4-6-10(15)13(20)17-11(9-18)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=MSACKHRONOTSAE-HFCJNZDQSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278626 SCANS=3942 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278628 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H20N2O4/c1-6(2)9(12(17)18)14-11(16)8(5)13-10(15)7(3)4/h6,8-9H,3H2,1-2,4-5H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=VURMEMABPCVIBO-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278628 SCANS=3943 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016278631 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_glycine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)14-11(8(2)15)12(19)13-7-10(17)18/h8,11,15H,3-7H2,1-2H3,(H,13,19)(H,14,16)(H,17,18)/t8-,11+/m1/s1 INCHIAUX=XDAXXAKPABPKCD-KCJUWKMLSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278631 SCANS=3944 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278633 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-alanine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-3-4-5-6-11(18)16-9(7-10(14)17)12(19)15-8(2)13(20)21/h8-9H,3-7H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=LDLWTDBPEMQQMQ-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278633 SCANS=3945 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278635 PEPMASS=477.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-valine_L-valine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H48N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h10-11,13-14,16-17,22-23,25-26H,6-9,12,15,18-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b11-10-,14-13-,17-16-/t25-,26-/m0/s1 INCHIAUX=JOPVUOAGQPUTDH-MMGZDSEESA-N PUBMED=AP_218.mzML:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278635 SCANS=3946 51.790951 1518.050049 58.142189 1539.680054 84.081383 2555.139893 86.097107 58847.738281 92.553017 2663.139893 95.086121 2680.439941 102.809601 1775.109985 103.123398 18450.939453 109.101898 2401.340088 119.085999 2359.610107 123.080978 2448.860107 133.101746 2088.77002 143.085876 3798.01001 147.117279 3005.860107 157.101822 6466.930176 159.116776 2647.179932 169.101013 9268.849609 171.11705 8493.389648 173.133102 2113.330078 180.618469 2180.0 181.100204 2188.610107 183.117706 6086.299805 185.13298 5763.279785 195.116943 10700.330078 197.133118 6517.680176 199.147644 3023.110107 207.117157 3201.909912 209.133087 5090.25 211.147858 4672.879883 213.127075 12184.959961 215.143723 1914.280029 221.133774 3923.889893 223.148438 4514.740234 225.1642 3232.550049 227.142776 2319.080078 229.123108 6744.459961 229.160141 2403.97998 235.148727 3846.300049 237.16362 2780.550049 239.143784 5855.839844 247.14827 2833.310059 251.180038 2803.780029 265.15683 2733.719971 267.175415 2061.939941 277.194946 9557.070312 279.175842 4965.720215 279.211334 12804.990234 293.226685 2315.429932 297.221893 8293.839844 303.208801 9369.700195 321.220642 22574.449219 339.232025 7290.700195 345.847565 2041.890015 406.31308 2408.689941 423.337097 7493.830078 441.347198 20854.210938 442.332275 3701.139893 459.358093 101220.460938 477.368774 281301.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016278637 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-12(20)18-13(21)9-11(17)15(22)19-14(16(23)24)10(3)5-2/h10-11,14H,4-9,17H2,1-3H3,(H,19,22)(H,23,24)(H,18,20,21)/t10-,11-,14-/m0/s1 INCHIAUX=ZCVIUPFWSUVUKO-MJVIPROJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278637 SCANS=3947 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278639 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-12(8-9-14(18)21)16(23)20-13(17(24)25)10-11(2)3/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=YMNZDEWRKJEVHE-STQMWFEESA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278639 SCANS=3948 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278640 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-11(18)16-9(2)13(20)17-12(19)8-7-10(15)14(21)22/h9-10H,3-8,15H2,1-2H3,(H,16,18)(H,21,22)(H,17,19,20)/t9-,10-/m0/s1 INCHIAUX=QNDFLUOWGHHEAG-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278640 SCANS=3949 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278643 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12+,15-/m1/s1 INCHIAUX=AUYUMQJCRDMSRU-UKAJUAJCSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278643 SCANS=3950 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278645 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,20)(H,17,19)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=UVVCVMXHJYQZKM-WDEREUQCSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278645 SCANS=3951 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278647 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_218.mzML:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278647 SCANS=3952 59.57119 1358.5 80.141319 1173.079956 80.658188 1197.400024 90.055656 2130.209961 91.05468 1764.969971 93.070503 5214.879883 103.054703 2667.780029 121.065079 68933.773438 144.080887 4765.370117 149.0961 3369.73999 164.070663 35604.910156 165.054184 1448.079956 192.102036 4043.550049 193.086227 9801.259766 208.060562 5072.459961 236.09166 67362.039062 268.263428 3724.370117 296.176178 3185.699951 313.321838 2807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016278649 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-13(21)18-11(9-12(17)20)15(22)19-14(16(23)24)10(3)5-2/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10-,11-,14-/m0/s1 INCHIAUX=MUPRWJLFUVOPQE-MJVIPROJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278649 SCANS=3953 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278651 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-13(21)19-14(10(4)6-2)15(22)18-11(16(23)24)8-12(17)20/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t9?,10-,11-,14-/m0/s1 INCHIAUX=CFOBENFZRKLYFH-BPSLWTDRSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278651 SCANS=3954 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278653 PEPMASS=311.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_L-proline (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H26N2O4/c1-3-11(2)10-14(19)17-8-4-6-12(17)15(20)18-9-5-7-13(18)16(21)22/h11-13H,3-10H2,1-2H3,(H,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=WXOQLDRDTYUJMV-SPOOISQMSA-N PUBMED=AP_218.mzML:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278653 SCANS=3955 51.337688 991.539978 53.923939 1119.069946 56.382221 1147.469971 64.877419 1166.219971 71.086349 24919.810547 79.055008 7934.910156 91.054962 3602.389893 99.080994 8530.639648 99.790382 1324.589966 103.05481 12993.580078 105.070374 51434.460938 107.049637 3964.040039 107.08606 7952.839844 109.064819 1840.76001 115.055023 2274.51001 117.070297 1911.689941 119.402008 1459.560059 119.89595 1472.180054 120.057083 11322.94043 120.081062 1619.030029 121.065201 4773.779785 135.044205 10802.839844 135.070145 3244.379883 135.080597 80890.773438 137.059708 9666.080078 147.044083 12990.030273 161.096191 14062.679688 179.070312 149601.015625 196.096954 96728.710938 250.180542 6604.169922 288.148438 2778.590088 294.169983 257263.53125 311.164032 4575.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016278655 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_glycine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-7(2)4-9(12(19)13-6-11(17)18)14-10(16)5-8(3)15/h7-9,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=MFGLEFJCIKTDGW-GKAPJAKFSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278655 SCANS=3956 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278656 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_glycine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-7(2)4-9(12(19)13-6-11(17)18)14-10(16)5-8(3)15/h7-9,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=MFGLEFJCIKTDGW-GKAPJAKFSA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278656 SCANS=3957 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016278658 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11+/m0/s1 INCHIAUX=SWGIYJWNBRFPFH-RYBICEQDSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278658 SCANS=3958 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278660 PEPMASS=380.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H29N3O5/c1-27-12-10-17(23)21-16(13-14-7-3-2-4-8-14)18(24)22-15(19(25)26)9-5-6-11-20/h2-4,7-8,15-16H,5-6,9-13,20H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=BLBQLBYGPFYPDR-HOTGVXAUSA-N PUBMED=AP_218.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278660 SCANS=3959 51.659981 1355.670044 51.908989 1224.829956 52.23983 1570.709961 85.102242 1419.51001 89.060143 2218.75 92.553886 3100.320068 105.070396 2122.209961 112.07618 3793.97998 119.073303 3524.530029 119.659721 1595.47998 120.080887 4614.529785 129.102402 19840.589844 130.086227 1517.380005 134.096329 3021.879883 146.060028 54694.761719 151.452484 1721.790039 164.069733 1882.660034 172.479233 1638.02002 175.144272 6921.509766 178.086166 89233.09375 182.147675 1752.410034 190.098511 1688.530029 191.082825 2040.609985 201.022827 1494.099976 206.080536 3650.02002 232.075333 3406.469971 233.07933 5543.75 250.088196 2017.439941 251.089752 4258.660156 302.150085 4824.560059 334.176514 15614.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016278662 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-11(7-8-12(17)20)15(22)19-13(9(2)3)16(23)24/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,13-/m0/s1 INCHIAUX=GPDCJRJGVAPZEA-KUNJKIHDSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278662 SCANS=3960 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278664 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-11(7-8-12(17)20)15(22)19-13(9(2)3)16(23)24/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,13-/m0/s1 INCHIAUX=GPDCJRJGVAPZEA-KUNJKIHDSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278664 SCANS=3961 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278666 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-12(20)8-7-11(17)15(22)19-13(9(2)3)16(23)24/h9-11,13H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t10?,11-,13-/m0/s1 INCHIAUX=OPXIUYMVPVAVCR-KUNJKIHDSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278666 SCANS=3962 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278668 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-12(20)8-7-11(17)15(22)19-13(9(2)3)16(23)24/h9-11,13H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t10?,11-,13-/m0/s1 INCHIAUX=OPXIUYMVPVAVCR-KUNJKIHDSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278668 SCANS=3963 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278670 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-7-5-4-6-11(15)14(21)17-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=BLQCHTURDHFMTD-DTIOYNMSSA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278670 SCANS=3964 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016278672 PEPMASS=549.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(36)32-27(23-25-19-21-26(35)22-20-25)30(37)33-29(24(2)34)31(38)39/h19-22,24,27,29,34-35H,3-18,23H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)/t24-,27+,29+/m1/s1 INCHIAUX=UAYKWLMYEUBDSG-QXGAZULMSA-N PUBMED=AP_218.mzML:scan:2111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278672 SCANS=3965 52.004719 2117.219971 55.055149 3658.199951 62.30761 2125.169922 63.635571 1980.469971 65.461067 2052.669922 67.054733 7852.950195 69.034233 5306.359863 69.070686 30809.230469 74.0243 3002.23999 75.261833 2452.48999 79.05468 6255.100098 81.070473 16965.839844 83.085709 8233.490234 84.081039 10287.599609 86.097076 30336.730469 90.682983 2602.51001 91.05442 8329.870117 93.070557 25846.949219 95.086128 42808.101562 97.065193 2340.26001 97.101929 2758.780029 100.076508 3231.709961 102.055473 35027.601562 104.746536 2345.030029 105.070358 19818.609375 107.085999 21919.419922 109.065079 5205.47998 109.101624 15864.400391 111.080841 6223.879883 112.076073 82377.796875 117.069969 5912.160156 119.085747 34260.230469 121.064789 10623.410156 121.101463 19729.25 123.080208 9198.980469 127.086922 17686.369141 128.062271 4195.100098 128.070633 4317.47998 129.069702 6195.189941 129.102386 301624.65625 130.086426 25085.119141 131.085632 20409.820312 133.101364 25924.669922 135.080093 6641.950195 135.117111 21346.519531 137.095322 5781.680176 141.069427 7701.470215 142.078003 5391.680176 143.075302 2890.27002 143.085739 44973.238281 145.101089 38472.28125 147.080139 3284.429932 147.116379 11783.200195 149.096115 3755.5 149.132385 4078.649902 151.112473 3172.75 153.068817 2979.169922 155.085312 24145.130859 156.093063 10730.719727 157.101303 56986.070312 158.117767 44555.910156 159.080063 6858.129883 159.116714 41630.070312 161.095825 11156.620117 161.132309 8364.870117 163.111389 9183.730469 165.070023 4065.570068 167.085175 8330.519531 168.093002 3642.560059 169.101151 97848.109375 170.10939 7085.890137 171.080704 24503.609375 171.116745 144912.25 173.095993 7804.330078 173.132507 19780.0 175.11145 11556.709961 175.144073 254991.78125 177.127426 5684.529785 179.085648 5576.330078 180.092636 7108.189941 181.101074 19206.810547 181.122955 2725.800049 182.108414 8511.459961 183.08075 3489.27002 183.11676 56590.5 184.124771 3098.030029 185.09639 19232.949219 185.132523 79792.476562 187.111313 9062.040039 187.148315 12787.019531 189.127167 6315.959961 192.093369 3297.5 193.101547 12566.419922 194.109009 6228.47998 195.116867 97363.742188 196.12468 9237.379883 197.095535 11156.650391 197.132477 108761.078125 199.111771 3342.51001 199.148056 26691.0 201.127472 13852.269531 201.164337 2882.25 203.142776 9071.480469 205.101349 5950.430176 206.109909 6252.779785 207.116867 23057.310547 208.12468 6719.220215 209.13266 55557.109375 211.111511 20716.410156 211.147797 52974.988281 213.12735 128937.789062 213.160004 4219.870117 215.142807 39014.0 217.158142 10760.480469 219.116516 6905.279785 219.174683 4255.180176 221.132477 45298.339844 222.140121 4214.02002 223.112106 4841.609863 223.148148 59661.269531 225.128342 12330.530273 225.163345 38038.839844 227.143066 36942.140625 227.179077 4560.109863 229.122406 80566.382812 229.15712 16884.140625 231.137695 9935.830078 231.173752 3368.379883 232.123383 6023.540039 233.132553 6781.370117 235.148346 22806.130859 236.154007 4588.140137 237.126328 3262.050049 237.163498 46154.660156 239.142883 98500.8125 239.178238 4923.259766 239.506638 2883.439941 241.158875 18869.949219 243.136826 4202.029785 245.152908 3306.790039 246.144333 3009.429932 247.148331 17776.199219 248.155228 3924.050049 249.163055 19666.339844 251.143295 6715.560059 251.179337 24798.699219 253.158112 28508.310547 255.174271 13008.549805 257.152924 12382.820312 261.164124 23160.25 262.171021 3696.169922 263.178375 13239.099609 264.187805 9287.599609 265.158722 29282.939453 265.187439 4342.609863 267.174438 21017.089844 269.188293 2654.030029 269.226196 3478.97998 271.170349 5399.080078 275.181244 4360.75 277.194824 110838.1875 279.174744 46810.941406 279.21051 162816.171875 281.190643 3827.060059 289.190826 10031.799805 291.207214 4396.600098 293.226105 29725.609375 295.205841 10196.219727 297.18631 6520.399902 297.220856 80866.546875 301.190674 2985.060059 303.210724 82706.859375 311.016083 2375.199951 311.236572 10155.669922 315.232422 2985.340088 321.2211 446677.8125 339.232025 141715.609375 341.221802 8806.790039 355.236725 4111.009766 357.243652 16485.580078 367.236725 8277.389648 387.326752 2710.790039 407.268555 4244.02002 423.337036 16013.759766 441.347443 124151.9375 449.316315 173967.875 459.35788 140361.796875 467.326691 298115.21875 485.337311 507656.09375 495.359406 14785.150391 503.347321 28765.820312 513.368958 53028.179688 531.379211 281070.34375 549.38916 76719.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016278674 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RPOUVTNYHXCBFC-TYNCELHUSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278674 SCANS=3966 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278676 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-14(21)18-11(8-10(2)3)15(22)19-12(16(23)24)9-13(17)20/h10-12H,4-9H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=VBHISARYQLLCCV-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278676 SCANS=3967 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278679 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-13(21)18-11(8-9-12(17)20)15(22)19-14(10(2)3)16(23)24/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HPEZOKXCKYIBEE-FZMZJTMJSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278679 SCANS=3968 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278681 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-13(21)18-11(8-9-12(17)20)15(22)19-14(10(2)3)16(23)24/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HPEZOKXCKYIBEE-FZMZJTMJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278681 SCANS=3969 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278683 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(16(23)24)19-15(22)11(17)6-7-12(20)18-13(21)8-9(2)3/h9-11,14H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t10-,11-,14-/m0/s1 INCHIAUX=DRLFXTCRRIWZOM-MJVIPROJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278683 SCANS=3970 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278685 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(19)13-6-10(17)18)14-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7-,8?,11-/m0/s1 INCHIAUX=JIXHOAUQLHQARF-OIWJFHFHSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278685 SCANS=3971 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278687 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_glycine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(19)13-6-10(17)18)14-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7-,8?,11-/m0/s1 INCHIAUX=JIXHOAUQLHQARF-OIWJFHFHSA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278687 SCANS=3972 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016278689 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_218.mzML:scan:3497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278689 SCANS=3973 57.008572 1682.329956 62.483089 1854.680054 66.94381 1923.040039 68.8172 1808.849976 69.070641 1889.72998 72.045242 6194.350098 74.097359 10739.160156 75.255836 1813.51001 88.112587 1880.51001 100.076172 23869.320312 107.700378 1969.25 125.306084 2003.310059 133.101273 2242.610107 142.122986 6945.25 156.138214 6333.569824 170.155167 2214.360107 184.168991 2945.050049 336.326019 174911.71875 350.342804 7060.049805 438.4617 3308.159912 683.194946 2370.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016278691 PEPMASS=394.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H31N3O5/c1-13(2)11-18(25)23-17(12-14-6-8-15(24)9-7-14)19(26)22-10-4-3-5-16(21)20(27)28/h6-9,13,16-17,24H,3-5,10-12,21H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=NZTUESGKEGZYOS-IRXDYDNUSA-N PUBMED=AP_218.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278691 SCANS=3974 51.349049 1464.650024 52.232521 1214.22998 58.732578 1353.609985 69.07077 1848.209961 77.756599 1353.920044 91.025482 1414.26001 101.656738 1465.319946 102.700287 1520.290039 103.05471 3434.340088 105.070763 1545.140015 109.709976 1652.560059 112.076332 3022.199951 119.073563 4953.089844 120.081047 55031.441406 129.102142 12412.980469 131.086365 2180.949951 146.060242 13820.870117 148.112152 18587.800781 148.122223 1860.339966 156.331802 1668.199951 158.118469 3076.370117 164.070633 2792.149902 172.512985 1902.359985 175.144257 14029.740234 175.947266 1609.329956 192.101852 114127.242188 220.097687 6140.930176 230.757492 1716.219971 302.151093 8107.279785 309.827698 1737.170044 333.69635 1753.310059 348.191254 12842.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016278693 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278693 SCANS=3975 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278696 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)17-10(6-7-11(15)18)13(20)16-9(3)14(21)22/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=PXXCJUOVDFTJAB-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278696 SCANS=3976 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278698 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-valine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(12(17)18)14-11(16)8(3)13-9(15)5-6-19-4/h7-8,10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=DNEPIUPIRIVNQN-WPRPVWTQSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278698 SCANS=3977 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278700 PEPMASS=297.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(12(17)18)14-11(16)8(3)13-9(15)5-6-19-4/h7-8,10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=DNEPIUPIRIVNQN-WPRPVWTQSA-N PUBMED=AP_218.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278700 SCANS=3978 58.318699 1264.849976 60.20166 1163.859985 76.489883 1357.51001 78.322083 1234.829956 125.327744 1633.900024 129.13887 1239.619995 134.652237 1268.859985 139.160721 1363.050049 171.112549 2844.870117 175.084183 7903.779785 176.938202 1864.72998 193.09491 13018.299805 250.939194 3907.030029 251.100677 5518.850098 256.261932 1642.900024 265.115875 58973.460938 279.131134 4478.709961 284.786224 1850.189941 292.551788 1493.359985 297.142029 191761.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016278701 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-lysine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-8(2)11(18)16-10(7-17)12(19)15-6-4-3-5-9(14)13(20)21/h9-10,17H,1,3-7,14H2,2H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=GKNGFMNUCFIVRC-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278701 SCANS=3979 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278703 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-alanine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)20-14(10-8-9-12-18)16(22)19-13(2)17(23)24/h13-14H,3-12,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=RZPSGMTUXGMXQY-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278703 SCANS=3980 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278705 PEPMASS=479.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-histidine_glycine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O INCHI=InChI=1S/C26H46N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)30-23(18-22-19-27-21-29-22)26(34)28-20-25(32)33/h19,21,23H,2-18,20H2,1H3,(H,27,29)(H,28,34)(H,30,31)(H,32,33)/t23-/m0/s1 INCHIAUX=DBGUWZCCETYLBT-QHCPKHFHSA-N PUBMED=AP_218.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278705 SCANS=3981 50.022079 1482.550049 52.867168 1440.0 60.705742 1462.449951 64.637093 1198.780029 69.113113 1417.650024 70.399849 1421.140015 72.977829 1500.930054 77.372963 1471.430054 87.940781 1752.430054 95.060806 7591.910156 116.10759 2401.179932 119.221764 1574.619995 119.666496 1872.280029 135.080551 3511.189941 138.066223 33603.910156 155.118988 2455.040039 156.121002 1632.449951 179.070648 6184.720215 184.007523 1872.560059 184.108353 13143.740234 186.185089 11502.530273 196.097168 3088.800049 294.169708 9580.589844 335.238342 1912.219971 387.213928 3650.669922 433.316315 9730.570312 435.187012 13729.410156 479.359497 58015.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016278707 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-4-5-6-10-14(21)19-11-8-7-9-13(18)16(22)20-15(12(2)3)17(23)24/h12-13,15H,4-11,18H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=QIANBDVZPNPNOK-ZFWWWQNUSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278707 SCANS=3982 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278709 PEPMASS=402.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H39N3O5/c1-2-3-4-5-6-7-8-9-13-18(25)22-17(15-24)19(26)23-16(20(27)28)12-10-11-14-21/h16-17,24H,2-15,21H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=WYMWIBKSKIDZQJ-IRXDYDNUSA-N PUBMED=AP_218.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278709 SCANS=3983 54.512508 1239.930054 55.00441 1426.390015 57.070709 3026.98999 60.267231 1391.98999 61.414471 1203.079956 62.75478 1228.119995 71.470444 1689.01001 72.081497 3305.0 73.21077 1464.819946 75.982437 1388.369995 82.187103 1599.869995 88.112663 7363.779785 88.200729 1598.77002 93.957253 1525.969971 98.060341 5532.359863 102.055382 4655.009766 113.071342 21492.539062 116.07122 1948.300049 127.086662 4187.049805 127.11171 4496.209961 128.697418 1517.22998 130.086731 3979.290039 144.080856 2929.800049 145.06134 3991.850098 153.517395 1504.880005 155.117828 44979.78125 159.076721 1834.839966 159.112717 1597.430054 160.076508 2466.830078 162.091125 6325.200195 172.075562 13487.549805 184.169357 17851.619141 189.102173 42832.210938 191.847992 1557.099976 198.123657 177303.640625 198.184113 7844.009766 199.107681 2038.23999 200.070969 8380.0 213.123108 13846.179688 217.09668 4208.220215 227.139084 15030.679688 230.14978 12870.360352 244.165421 15339.209961 287.175507 21307.650391 299.142487 1893.650024 304.200226 4726.0 315.167938 2175.25 324.226929 2856.850098 356.254181 19905.740234 370.269501 13435.150391 399.119232 1788.73999 402.270844 10311.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016278711 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-alanine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-4-5-7(2)11(18)16-10(17)6-9(14)12(19)15-8(3)13(20)21/h7-9H,4-6,14H2,1-3H3,(H,15,19)(H,20,21)(H,16,17,18)/t7?,8-,9-/m0/s1 INCHIAUX=GVIJSBDAKFWMCU-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278711 SCANS=3984 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278713 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278713 SCANS=3985 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016278715 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278715 SCANS=3986 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278717 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-valine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H31N3O4/c1-10(2)9-13(20)18-8-6-5-7-12(17)15(21)19-14(11(3)4)16(22)23/h10-12,14H,5-9,17H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=XCBBXUQPFNPVOP-JSGCOSHPSA-N PUBMED=AP_218.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278717 SCANS=3987 50.50539 1072.119995 64.902229 1334.73999 69.070717 8955.089844 75.196533 1281.290039 83.086113 5471.140137 84.081497 1926.160034 86.096947 2273.300049 90.977119 2261.149902 93.070183 1919.0 95.085983 1802.01001 98.060417 5135.160156 100.313766 1712.130005 102.055344 2094.189941 110.096703 3896.290039 111.080849 4978.140137 112.068398 1902.630005 112.076103 36874.609375 124.112099 2710.709961 125.096519 2288.610107 125.134148 1360.01001 129.102188 17697.859375 130.086456 2409.179932 135.080673 1720.630005 138.091537 1369.939941 139.074997 8786.620117 144.101715 4595.490234 153.090271 1976.670044 156.102249 10668.0 157.085297 1636.910034 158.117416 8859.099609 161.128738 2068.560059 170.117783 10089.75 174.112473 2014.810059 175.143402 3013.5 188.142609 2553.689941 218.458893 1492.079956 223.180588 2074.429932 239.175079 3347.689941 267.17041 43574.910156 276.108429 1462.400024 281.186035 21586.789062 284.196472 35226.570312 298.212311 23471.109375 313.211395 6053.569824 330.12384 1634.619995 330.238434 2246.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016278719 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)28-21-18-19-23(28)25(30)27-22(2)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,30)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=QYHMVZIKFZIXLR-NXDWNWMYSA-N PUBMED=AP_218.mzML:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278719 SCANS=3988 57.070789 10721.30957 67.054947 4014.75 69.070518 2165.75 71.086327 9127.44043 74.489777 1623.030029 79.054878 16787.960938 81.07032 6330.600098 83.086166 2959.5 85.101738 8392.299805 91.054878 7387.810059 93.070396 3542.159912 93.171532 1988.369995 95.049652 3296.47998 95.085907 8200.919922 96.368736 1805.619995 97.101593 1823.880005 103.054604 22560.560547 103.952003 1987.780029 105.070267 95493.851562 106.118073 1828.339966 107.0494 6476.660156 107.085907 13939.490234 109.065727 4781.450195 109.101303 5234.390137 115.054298 4944.470215 117.069923 7340.350098 119.221497 1802.920044 120.057343 20514.130859 120.081139 3456.310059 121.065033 39330.429688 123.117126 2615.27002 133.064102 2741.830078 135.08049 152582.65625 137.059784 23368.240234 138.091492 4116.540039 147.044067 25465.029297 149.096695 2291.840088 155.397659 1860.780029 179.07016 308778.96875 193.086426 5467.560059 196.096817 147422.125 206.750702 2262.550049 210.110855 4165.870117 214.106644 2442.620117 270.278259 4022.820068 282.278381 2307.370117 283.262451 17831.130859 284.235229 2561.340088 284.266388 50711.699219 305.326782 1743.72998 362.305054 2464.469971 390.336029 12394.959961 406.295013 4080.219971 410.434753 4610.540039 434.326202 447350.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016278721 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278721 SCANS=3989 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278723 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H31N3O4/c1-2-3-4-5-6-10-14(20)19-12-15(21)18-11-8-7-9-13(17)16(22)23/h13H,2-12,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m0/s1 INCHIAUX=DSHBAMGPRQPUTR-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278723 SCANS=3990 50.50539 1072.119995 64.902229 1334.73999 69.070717 8955.089844 75.196533 1281.290039 83.086113 5471.140137 84.081497 1926.160034 86.096947 2273.300049 90.977119 2261.149902 93.070183 1919.0 95.085983 1802.01001 98.060417 5135.160156 100.313766 1712.130005 102.055344 2094.189941 110.096703 3896.290039 111.080849 4978.140137 112.068398 1902.630005 112.076103 36874.609375 124.112099 2710.709961 125.096519 2288.610107 125.134148 1360.01001 129.102188 17697.859375 130.086456 2409.179932 135.080673 1720.630005 138.091537 1369.939941 139.074997 8786.620117 144.101715 4595.490234 153.090271 1976.670044 156.102249 10668.0 157.085297 1636.910034 158.117416 8859.099609 161.128738 2068.560059 170.117783 10089.75 174.112473 2014.810059 175.143402 3013.5 188.142609 2553.689941 218.458893 1492.079956 223.180588 2074.429932 239.175079 3347.689941 267.17041 43574.910156 276.108429 1462.400024 281.186035 21586.789062 284.196472 35226.570312 298.212311 23471.109375 313.211395 6053.569824 330.12384 1634.619995 330.238434 2246.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016278725 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278725 SCANS=3991 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278727 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278727 SCANS=3992 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278729 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)10-14(21)20-15(11(2)3)16(22)19-13(17(23)24)8-6-7-9-18/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=KWORLHNYJQEEDS-MHEXWIEDSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278729 SCANS=3993 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278731 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)17-11(9(3)18)13(20)16-10(14(21)22)6-4-5-7-15/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=OYFUIIJPXNFNEW-VWYCJHECSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278731 SCANS=3994 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278734 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_218.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278734 SCANS=3995 51.937611 1231.920044 53.53677 1350.780029 62.416279 1534.400024 77.805519 1560.599976 82.360268 1564.640015 84.081573 14657.389648 86.097008 9008.94043 91.054802 31193.810547 95.049667 17323.279297 103.054588 1565.0 107.049797 2680.469971 112.112846 1554.670044 118.065277 3431.320068 119.049377 74910.796875 121.065239 4479.509766 123.044258 120809.640625 129.139023 1762.97998 130.086349 4484.589844 136.075745 374867.125 137.059875 2076.449951 144.081024 2108.939941 147.044113 53855.789062 147.113342 2263.389893 160.075806 5834.72998 165.054672 341679.40625 172.075699 7604.390137 173.139572 2050.530029 176.035538 2044.199951 182.081192 337242.9375 186.022552 2845.149902 188.036636 3864.659912 189.101776 4097.72998 199.731506 2019.969971 200.071075 7521.120117 201.673157 1683.099976 204.032196 5595.439941 217.09787 2422.47998 232.025269 1827.640015 247.042633 2004.280029 289.120148 5964.859863 299.1073 2155.25 317.115479 22065.089844 323.418518 1832.599976 346.176392 9972.530273 363.201233 11805.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016278736 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:2125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278736 SCANS=3996 62.14846 1560.0 70.197113 1510.27002 72.601883 1897.329956 73.790314 1579.910034 75.180161 1560.0 83.56472 1701.040039 95.180473 1652.959961 105.070328 9242.820312 115.054642 40237.230469 117.057617 26507.470703 117.069893 2667.98999 121.02578 1562.650024 125.393463 1850.609985 130.065201 11889.870117 131.049194 6019.580078 131.073151 18057.679688 132.080917 89418.0625 133.052338 2965.320068 133.064941 16047.490234 134.059738 4041.699951 142.065247 15580.669922 143.072845 11028.400391 144.08165 2027.48999 145.052597 2423.659912 146.059982 13231.179688 147.067551 2275.860107 148.075745 42098.769531 157.075638 9055.049805 158.060104 24080.710938 159.067917 82061.203125 160.075729 946273.125 173.047302 5084.620117 174.055237 5274.930176 174.078659 5230.72998 175.086594 73894.90625 176.10672 6375.470215 184.062546 2840.120117 185.070908 26402.140625 186.054749 10791.950195 188.107086 125375.757812 202.073517 42045.660156 203.081512 690805.5 204.06514 16164.019531 213.102173 2344.570068 220.096207 2533.919922 229.060867 3489.320068 231.112854 119136.421875 232.096817 396197.9375 247.070663 3280.429932 275.102631 106424.59375 290.202087 1841.130005 317.624115 2033.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016278738 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278738 SCANS=3997 54.536018 1239.869995 59.01965 1323.709961 59.82341 1260.5 66.978912 1367.26001 68.038589 1504.97998 75.539146 1342.23999 78.052094 1318.079956 115.054642 9350.419922 117.05793 5711.25 117.214546 1677.0 130.065292 4007.899902 131.072998 5276.02002 132.080963 27648.699219 133.053055 1430.72998 133.065063 5336.370117 142.065216 4520.72998 143.073181 2478.679932 146.05986 7026.089844 148.075668 12393.570312 157.076035 3750.5 158.060181 7902.919922 159.067947 30372.199219 160.075729 364710.46875 165.825134 1867.640015 174.055267 2208.159912 175.086502 25005.570312 176.107742 1963.280029 178.085571 9649.679688 185.071167 8536.639648 186.055283 5132.240234 188.107117 46049.621094 202.07341 15532.349609 203.081512 325755.5625 204.065475 7945.589844 208.167557 1938.079956 231.093628 1370.369995 231.112686 72327.960938 232.096771 171207.796875 253.209778 1782.050049 275.10257 146548.984375 293.158051 4251.339844 306.118378 1666.959961 321.144073 4919.959961 338.267853 2909.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278740 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)10-14(21)19-9-7-6-8-13(18)16(22)20-15(11(2)3)17(23)24/h11-13,15H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=PARUYKJIXXSHRS-MHEXWIEDSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278740 SCANS=3998 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278742 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C12H20N2O4/c1-5-8(4)10(14-11(17)7(2)3)12(18)13-6-9(15)16/h8,10H,2,5-6H2,1,3-4H3,(H,13,18)(H,14,17)(H,15,16)/t8-,10-/m0/s1 INCHIAUX=NFGDHQMPXNBGOA-WPRPVWTQSA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278742 SCANS=3999 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016278744 PEPMASS=479.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-leucine_L-histidine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C26H46N4O4/c1-19(2)13-11-9-7-5-6-8-10-12-14-24(31)29-22(15-20(3)4)25(32)30-23(26(33)34)16-21-17-27-18-28-21/h17-20,22-23H,5-16H2,1-4H3,(H,27,28)(H,29,31)(H,30,32)(H,33,34)/t22-,23-/m0/s1 INCHIAUX=GRYNFYHJWQEBKZ-GOTSBHOMSA-N PUBMED=AP_218.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278744 SCANS=4000 50.022079 1482.550049 52.867168 1440.0 60.705742 1462.449951 64.637093 1198.780029 69.113113 1417.650024 70.399849 1421.140015 72.977829 1500.930054 77.372963 1471.430054 87.940781 1752.430054 95.060806 7591.910156 116.10759 2401.179932 119.221764 1574.619995 119.666496 1872.280029 135.080551 3511.189941 138.066223 33603.910156 155.118988 2455.040039 156.121002 1632.449951 179.070648 6184.720215 184.007523 1872.560059 184.108353 13143.740234 186.185089 11502.530273 196.097168 3088.800049 294.169708 9580.589844 335.238342 1912.219971 387.213928 3650.669922 433.316315 9730.570312 435.187012 13729.410156 479.359497 58015.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016278746 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-12(17(24)25)6-7-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CPWICNQKRQJXCG-SPOOISQMSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278746 SCANS=4001 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278748 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H31N3O4/c1-2-3-4-5-6-10-14(20)18-12-15(21)19-13(16(22)23)9-7-8-11-17/h13H,2-12,17H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t13-/m0/s1 INCHIAUX=OAXRLQQKEPAVKX-ZDUSSCGKSA-N PUBMED=AP_218.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278748 SCANS=4002 50.50539 1072.119995 64.902229 1334.73999 69.070717 8955.089844 75.196533 1281.290039 83.086113 5471.140137 84.081497 1926.160034 86.096947 2273.300049 90.977119 2261.149902 93.070183 1919.0 95.085983 1802.01001 98.060417 5135.160156 100.313766 1712.130005 102.055344 2094.189941 110.096703 3896.290039 111.080849 4978.140137 112.068398 1902.630005 112.076103 36874.609375 124.112099 2710.709961 125.096519 2288.610107 125.134148 1360.01001 129.102188 17697.859375 130.086456 2409.179932 135.080673 1720.630005 138.091537 1369.939941 139.074997 8786.620117 144.101715 4595.490234 153.090271 1976.670044 156.102249 10668.0 157.085297 1636.910034 158.117416 8859.099609 161.128738 2068.560059 170.117783 10089.75 174.112473 2014.810059 175.143402 3013.5 188.142609 2553.689941 218.458893 1492.079956 223.180588 2074.429932 239.175079 3347.689941 267.17041 43574.910156 276.108429 1462.400024 281.186035 21586.789062 284.196472 35226.570312 298.212311 23471.109375 313.211395 6053.569824 330.12384 1634.619995 330.238434 2246.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016278750 PEPMASS=451.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-histidine_glycine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O INCHI=InChI=1S/C24H42N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)28-21(16-20-17-25-19-27-20)24(32)26-18-23(30)31/h17,19,21H,2-16,18H2,1H3,(H,25,27)(H,26,32)(H,28,29)(H,30,31)/t21-/m0/s1 INCHIAUX=DJRCGUSFHQRBQP-NRFANRHFSA-N PUBMED=AP_218.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278750 SCANS=4003 53.198479 1585.819946 55.33239 1531.47998 57.070709 4158.970215 58.292561 1460.48999 60.764542 1617.189941 65.456467 1436.959961 69.642578 1395.300049 70.136337 1355.170044 72.749496 1647.859985 83.061172 3102.149902 95.06086 4056.159912 110.06459 2718.860107 110.071732 39788.339844 110.079239 2188.120117 112.087341 2360.969971 156.076965 20047.880859 161.172897 1658.880005 170.153961 2265.860107 176.073608 1632.189941 208.004028 1863.650024 388.29657 6107.709961 405.321838 12115.740234 406.307465 2708.959961 407.335358 2274.419922 419.159882 2642.030029 451.327728 77589.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016278752 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278752 SCANS=4004 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016278754 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-9(2)13(16-12(19)7-6-10(3)18)14(20)17-8-4-5-11(17)15(21)22/h9,11,13H,4-8H2,1-3H3,(H,16,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=GAQGTDSRIPIQCO-AAEUAGOBSA-N PUBMED=AP_218.mzML:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278754 SCANS=4005 52.26334 1306.01001 55.028149 1245.390015 74.097168 2217.449951 79.05481 2140.199951 85.14061 1577.160034 90.055527 1879.699951 103.054779 1938.050049 105.070351 14668.5 107.049072 1419.25 107.085693 1695.349976 109.033348 1325.72998 115.768692 1346.130005 120.056976 3844.75 132.077332 1306.839966 135.080505 22101.609375 135.305634 1382.150024 137.059357 1864.969971 142.983719 1338.209961 144.080704 2323.820068 147.044281 3445.040039 153.779358 1366.48999 179.070175 26803.310547 179.720215 1442.530029 222.07605 83706.390625 225.018646 1371.209961 268.263306 5031.379883 304.78949 1706.829956 313.319885 1821.199951 330.887146 1447.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016278756 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-8-12(4)15(21)19-13(9-6-7-10-18)16(22)20-14(11(2)3)17(23)24/h11-14H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=BXPNVSKROPRRIA-TTZKSVMKSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278756 SCANS=4006 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278758 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278758 SCANS=4007 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278759 PEPMASS=271.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-threonine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H18N2O5/c1-3-4-5-6-9(16)13-7-10(17)14-11(8(2)15)12(18)19/h1,8,11,15H,4-7H2,2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,11+/m1/s1 INCHIAUX=YGMRZFMENJXZNH-KCJUWKMLSA-N PUBMED=AP_218.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278759 SCANS=4008 50.715919 1079.439941 54.353958 1144.910034 69.027222 1196.680054 79.054863 4951.549805 79.680939 1420.589966 81.801819 1173.0 90.348053 1195.48999 98.662888 1518.930054 103.054733 5661.890137 105.063904 2490.409912 105.070389 31483.189453 107.049782 2627.560059 107.085678 3139.070068 120.057381 7082.810059 133.064728 1821.72998 135.080612 50843.25 137.059799 4570.359863 144.080856 16951.199219 145.084503 25468.769531 147.044067 6130.419922 149.79245 1735.810059 160.075912 1908.73999 170.154175 5104.339844 179.070251 58176.941406 204.065445 2553.840088 222.07608 151957.328125 230.138275 2041.27002 240.08757 2311.669922 240.232208 3030.070068 254.102173 1948.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016278762 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_218.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278762 SCANS=4009 55.055069 4345.709961 56.05032 7007.939941 57.034161 1978.109985 58.065979 5414.799805 63.719471 1216.719971 67.055061 1731.890015 68.050133 5662.169922 69.034126 2993.600098 69.070587 2450.379883 70.065933 70818.523438 72.077972 2678.100098 72.081581 21646.529297 74.024422 35130.648438 77.280678 1789.910034 81.057693 2120.159912 81.070457 2925.899902 82.065987 3301.590088 84.045151 1575.680054 84.081421 20159.400391 85.065353 1947.930054 96.044891 5854.02002 96.081306 7036.830078 98.060669 14416.549805 98.096947 34788.570312 100.112602 11373.219727 102.05542 79552.671875 108.0812 6046.310059 110.096817 163258.28125 114.055206 21221.269531 116.07093 147626.71875 124.075943 3205.360107 128.070831 33163.199219 129.065857 5925.740234 130.086411 11717.280273 136.075745 7410.160156 138.127914 6336.310059 142.086319 218103.859375 144.101959 275610.4375 146.044601 12674.950195 153.102234 126642.617188 154.086197 24065.070312 157.098618 2233.449951 170.154373 3575.560059 174.076035 16101.740234 179.065384 2268.600098 179.08139 49035.691406 181.133423 21233.140625 182.117523 69334.140625 197.092316 12667.55957 199.14415 52199.769531 199.162384 3058.419922 202.107681 10237.730469 223.143814 2063.72998 224.147171 2635.830078 225.123306 200488.109375 225.147369 7895.660156 227.138855 2196.469971 227.174896 9258.730469 251.285843 1911.73999 271.1651 424649.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016278764 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-alanine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)14-10(8(4)15)11(17)13-7(3)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=VUKDFZTYCQWUPG-XKSSXDPKSA-N PUBMED=AP_218.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278764 SCANS=4010 57.992168 1183.119995 67.616043 1154.73999 71.049988 32738.490234 84.081291 1461.359985 88.039902 9199.599609 96.292664 1172.699951 97.501984 1131.97998 98.060318 1851.130005 100.076202 2353.649902 100.358192 1170.569946 101.071747 1466.469971 102.055443 7200.689941 112.112549 2084.23999 114.055389 1868.73999 116.070999 21402.890625 129.13884 2682.540039 130.086533 4016.129883 136.17778 1401.430054 142.086609 1287.949951 144.0811 1933.420044 145.060944 2236.179932 148.819 1368.0 153.10228 23617.310547 154.086044 1948.48999 159.076675 4384.660156 171.113022 5540.540039 172.096725 1455.719971 186.112457 1395.469971 197.092072 6895.5 200.127823 2555.100098 201.159622 2197.939941 213.168243 3416.590088 215.103043 6003.790039 229.118332 27664.869141 243.13385 13860.929688 257.14978 3077.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016278766 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-11(2)9-14(19-15(21)10-12(3)4)16(22)20-13(17(23)24)7-5-6-8-18/h11-14H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=AFXUMIHKJUTFGU-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278766 SCANS=4011 55.055222 1504.339966 68.585861 1327.22998 69.070671 9271.370117 79.05484 3663.280029 83.86132 1251.420044 84.081619 2090.379883 86.097076 2139.080078 89.060318 6179.990234 102.05555 5136.200195 103.495277 1327.160034 107.085854 5347.459961 112.076088 37909.378906 115.435928 1679.650024 123.543282 1625.839966 124.112427 4492.759766 125.096107 7185.709961 129.102402 21563.660156 130.08609 1909.530029 133.086258 4203.009766 135.080383 1859.430054 153.091309 1943.5 158.117569 6029.359863 170.117661 19618.710938 175.143967 3342.949951 177.112381 1612.410034 184.258286 1660.26001 262.746063 1604.72998 270.922363 1520.859985 281.185791 68245.851562 298.212158 50813.679688 327.227936 4223.990234 344.25531 2682.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016278767 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-10-13(19)17-11(14(20)21)7-5-6-9-15/h11H,2-10,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1 INCHIAUX=CRSVRTLYFDXJSJ-NSHDSACASA-N PUBMED=AP_218.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278767 SCANS=4012 50.32748 1360.969971 52.921131 1426.640015 55.80463 1579.75 56.050289 2692.139893 58.06601 7510.240234 61.329609 1276.430054 70.065933 72951.226562 71.495842 1606.630005 72.081543 19994.740234 74.020668 2533.879883 74.024452 24748.660156 78.7584 1549.619995 84.076698 3026.040039 84.081459 40576.648438 86.097527 2000.449951 87.62262 1559.380005 88.040009 12497.580078 98.060448 5440.310059 98.096931 58875.96875 100.112823 9088.759766 102.055397 105938.523438 110.096764 21627.689453 112.112572 2224.959961 114.055298 27862.039062 114.102997 2970.389893 116.07093 121629.671875 127.086739 2429.050049 127.123131 2586.139893 130.086349 100809.5625 131.129395 3261.52002 141.102386 7077.720215 142.086319 338774.03125 144.101944 183443.75 153.10231 15240.230469 153.600861 1572.540039 156.102173 4875.609863 158.11734 2094.120117 159.112885 3969.840088 161.128448 10929.589844 173.128464 1973.98999 179.780838 1756.97998 187.144089 473223.21875 199.10733 2582.76001 199.144058 51918.378906 201.160889 2138.889893 210.123917 5818.419922 213.123245 6476.319824 213.159744 13118.05957 225.102921 2557.300049 242.129379 5498.879883 256.165466 27781.169922 259.160919 6512.919922 262.733429 1771.430054 268.10788 3737.639893 273.205139 2046.369995 285.13446 1868.219971 302.207184 295209.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016278769 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)15-8-12(18)16-10(13(19)20)5-3-4-6-14/h9-10H,3-8,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t10-/m0/s1 INCHIAUX=GEJUNUHQLYNECD-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278769 SCANS=4013 55.055069 1648.0 55.956989 1133.420044 58.83173 1261.790039 67.076424 1158.290039 69.070709 3286.620117 94.936119 1275.48999 98.060608 5772.790039 102.05542 1534.22998 112.07592 11044.599609 115.087097 1577.23999 116.070663 2913.169922 128.107101 1622.73999 129.102417 32635.130859 144.081009 7681.47998 144.102295 3722.659912 145.097412 1824.579956 161.127899 1341.140015 166.565063 1134.670044 168.112823 7185.759766 193.780365 1380.800049 197.128403 4667.5 211.144089 108834.320312 220.808594 1310.199951 228.002029 1512.540039 242.150177 28623.410156 243.116714 1484.089966 243.1707 8815.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016278771 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)15-8-12(18)16-10(13(19)20)5-3-4-6-14/h9-10H,3-8,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t10-/m0/s1 INCHIAUX=GEJUNUHQLYNECD-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278771 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278771 SCANS=4014 53.73373 1162.709961 58.066059 6896.990234 58.406071 1228.430054 59.01387 1552.369995 60.553089 1201.719971 66.37587 1633.22998 70.065933 26536.810547 71.453644 1151.349976 72.081467 8460.849609 74.024521 7038.029785 82.065742 2255.040039 84.08152 16847.199219 88.039963 27798.230469 90.042969 1458.02002 96.044792 1867.859985 98.060478 4338.759766 98.096931 21946.779297 100.112968 2617.51001 102.049042 2556.27002 102.055443 43851.949219 110.096771 12680.679688 112.112137 1700.930054 114.05542 7649.410156 116.070953 80200.25 120.918983 1394.810059 127.086983 2783.48999 128.07074 86442.828125 130.086411 64010.46875 141.102158 2927.840088 142.086334 93221.109375 144.101959 61318.871094 144.113525 1875.420044 145.097183 1457.410034 147.113022 2912.639893 153.102386 8654.80957 159.112534 2445.639893 161.128296 2957.77002 173.12854 90287.046875 185.128494 12652.820312 187.144089 138714.9375 193.00502 1527.869995 199.107941 1935.369995 199.143997 16503.279297 200.148087 3120.340088 210.123978 2475.139893 213.122162 1689.189941 213.159454 4844.77002 242.149033 6305.799805 245.149811 2508.159912 256.165009 4383.189941 271.220276 2722.389893 288.191711 139031.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016278773 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(16-14(20)10(2)18)13(19)17-12(15(21)22)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=LDTIEVRZKOJJSJ-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278773 SCANS=4015 58.636429 1365.939941 65.405411 1391.920044 105.06974 2602.709961 105.785347 1358.550049 114.035393 1396.089966 115.054626 9119.160156 117.057587 6888.990234 117.069908 1723.01001 125.347328 1649.709961 130.064865 3030.620117 131.072815 4695.890137 132.080963 22861.300781 133.065033 3867.090088 141.439514 1389.439941 142.065521 2881.570068 143.07283 2665.459961 146.059906 4197.549805 148.075943 9605.30957 154.860443 1539.069946 158.060211 5738.0 159.067963 20795.949219 160.075653 240394.0625 175.086563 18816.839844 185.071182 7199.470215 186.055145 1732.619995 188.106995 31756.630859 202.073868 12086.379883 203.081436 170540.453125 204.065079 4148.709961 218.080322 3661.080078 229.05835 2611.219971 231.113083 30124.0 232.096802 85152.460938 275.102509 27091.570312 307.237091 2901.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278775 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(16-14(20)10(2)18)13(19)17-12(15(21)22)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=LDTIEVRZKOJJSJ-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278775 SCANS=4016 53.361309 1347.599976 54.47002 1462.150024 77.92659 1307.280029 91.054848 1859.01001 92.554176 3303.649902 96.330437 1531.869995 115.054604 20422.169922 117.058037 1764.76001 117.070236 3320.679932 118.065773 7503.390137 118.370773 1486.869995 122.793991 1497.709961 129.057449 2461.669922 130.065216 18050.359375 131.073105 35966.230469 131.082535 2962.97998 132.043762 2111.320068 133.052872 3299.409912 142.065002 19138.169922 143.073135 31851.0 144.080719 7251.259766 145.053009 2545.840088 146.059952 9829.830078 146.096603 5011.620117 147.06813 1874.099976 148.075638 1979.160034 157.076065 57623.671875 158.060364 5942.620117 159.067932 126638.273438 160.039902 2501.820068 160.075623 51127.710938 162.0914 4880.339844 170.070007 3634.790039 172.062698 4624.089844 173.046875 8016.689941 174.076828 3154.209961 174.091431 45142.160156 176.070892 8104.410156 184.06308 2672.959961 185.070984 155481.375 186.054871 21744.529297 189.10202 9109.259766 199.087326 1968.199951 202.073654 48663.199219 202.091751 3079.469971 203.063522 1679.550049 203.080475 9398.490234 204.066116 2653.97998 206.082169 3055.330078 213.076904 4576.029785 216.086197 1582.73999 217.076645 2020.869995 217.097183 37370.390625 218.081161 434389.59375 229.060608 70218.773438 233.092911 3000.070068 255.711746 1831.609985 261.086914 156342.203125 266.135529 2427.830078 278.419403 1720.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016278777 PEPMASS=324.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(16-14(20)10(2)18)13(19)17-12(15(21)22)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=LDTIEVRZKOJJSJ-CABZTGNLSA-N PUBMED=AP_218.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278777 SCANS=4017 57.430511 1287.459961 95.923668 1644.569946 115.054672 3595.800049 118.065376 2565.51001 128.582336 1575.150024 130.064789 1978.589966 131.073334 4566.490234 133.053314 2042.359985 142.065262 3106.610107 143.072983 5394.970215 144.080597 1632.719971 146.059784 1865.790039 148.07518 1867.449951 157.076096 11483.160156 159.067902 31864.830078 160.075531 12990.519531 174.090988 12116.990234 176.070755 1736.540039 179.586731 1728.130005 184.064651 1790.97998 185.070999 43976.179688 186.05545 4751.660156 189.101837 2151.050049 202.073654 14367.099609 203.081528 2313.300049 213.076584 1596.579956 217.097275 12004.290039 218.081177 113809.75 229.06076 20542.75 261.086945 97540.609375 278.149841 1808.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016278779 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(16(23)24)19-15(22)11(6-7-12(17)20)18-13(21)8-9(2)3/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10-,11-,14-/m0/s1 INCHIAUX=AAELBHIYBSYVBT-MJVIPROJSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278779 SCANS=4018 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278781 PEPMASS=271.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H18N2O5/c1-3-4-5-6-9(16)14-11(8(2)15)12(19)13-7-10(17)18/h1,8,11,15H,4-7H2,2H3,(H,13,19)(H,14,16)(H,17,18)/t8-,11+/m1/s1 INCHIAUX=SVLWKAMFYHMKBC-KCJUWKMLSA-N PUBMED=AP_218.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278781 SCANS=4019 50.715919 1079.439941 54.353958 1144.910034 69.027222 1196.680054 79.054863 4951.549805 79.680939 1420.589966 81.801819 1173.0 90.348053 1195.48999 98.662888 1518.930054 103.054733 5661.890137 105.063904 2490.409912 105.070389 31483.189453 107.049782 2627.560059 107.085678 3139.070068 120.057381 7082.810059 133.064728 1821.72998 135.080612 50843.25 137.059799 4570.359863 144.080856 16951.199219 145.084503 25468.769531 147.044067 6130.419922 149.79245 1735.810059 160.075912 1908.73999 170.154175 5104.339844 179.070251 58176.941406 204.065445 2553.840088 222.07608 151957.328125 230.138275 2041.27002 240.08757 2311.669922 240.232208 3030.070068 254.102173 1948.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016278784 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-10(14(21)22)6-4-5-7-15/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11+/m0/s1 INCHIAUX=LCPBPSWPNNXSIW-WSAUGYEQSA-N PUBMED=AP_218.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278784 SCANS=4020 55.05497 2181.0 60.640209 1237.5 70.37426 1206.589966 74.097107 3462.330078 74.917717 1260.400024 98.060593 23410.160156 102.055283 2642.01001 113.071404 3391.939941 127.086937 1356.630005 130.086426 2201.47998 144.080307 2227.320068 155.117981 4104.709961 172.484589 1471.819946 181.04216 1337.160034 198.123962 11630.429688 199.106842 1912.48999 224.103149 11546.889648 227.139084 1726.189941 242.113846 4392.220215 270.144531 18199.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278786 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-9(2)7-12(18-14(21)8-10(3)4)15(22)19-13(20)6-5-11(17)16(23)24/h9-12H,5-8,17H2,1-4H3,(H,18,21)(H,23,24)(H,19,20,22)/t11-,12-/m0/s1 INCHIAUX=RZEONWGALPSCLF-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278786 SCANS=4021 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278788 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)18-12(20)8-11(17)15(22)19-13(16(23)24)9(3)6-2/h9-11,13H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t9-,10?,11-,13-/m0/s1 INCHIAUX=HQFLTMAPEMUTNV-KIHYYIAASA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278788 SCANS=4022 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278789 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-alanine (known isomers: 19; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-14(21)19-12(9-10-13(17)20)15(22)18-11(2)16(23)24/h11-12H,3-10H2,1-2H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=IQOAGFVDIMUNCA-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278789 SCANS=4023 50.35257 1111.98999 50.94949 1226.51001 56.655579 1383.349976 60.3978 1245.98999 67.168861 1329.530029 70.0625 1221.280029 70.065964 19028.810547 72.985588 1161.25 89.060143 2347.090088 98.060303 1709.430054 98.096817 4692.060059 114.055359 4611.790039 122.79409 1519.060059 125.070976 10809.360352 133.085648 3658.290039 141.065704 10819.05957 142.086304 89790.546875 158.117584 3428.290039 170.081528 3909.030029 171.076294 4312.600098 185.128845 1705.550049 187.697098 1792.530029 198.123383 7511.390137 209.128479 6838.709961 211.144135 2160.969971 230.150711 2537.389893 252.133972 23409.380859 280.165649 4864.0 289.03299 1560.47998 298.176056 29197.800781 312.190216 2320.060059 327.200134 2565.709961 344.177582 2407.02002 369.099274 1702.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016278791 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-alanine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-14(21)19-12(9-10-13(17)20)15(22)18-11(2)16(23)24/h11-12H,3-10H2,1-2H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=IQOAGFVDIMUNCA-RYUDHWBXSA-N PUBMED=AP_218.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278791 SCANS=4024 52.835289 1229.969971 58.350269 1227.890015 64.705269 1311.910034 69.034309 18281.210938 72.40229 1229.930054 75.831238 1152.26001 89.060226 4387.830078 98.060516 2906.459961 102.055328 2482.800049 113.071121 2027.48999 114.932114 1575.280029 126.091522 25984.460938 127.11174 1859.180054 130.086868 3057.22998 133.085846 4076.48999 144.080399 1571.079956 155.118149 9395.419922 169.097351 2777.550049 172.143265 2274.850098 198.123871 6223.419922 198.185501 2916.129883 210.123642 2494.280029 213.124084 1675.859985 219.728699 1516.790039 222.835312 1375.680054 266.149963 49062.710938 270.070129 1519.189941 298.176636 12541.169922 298.249603 2133.709961 312.193085 7195.819824 344.29068 10792.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016278793 PEPMASS=535.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_D-serine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-2-3-4-14-19-25(34)20-15-9-7-5-6-8-10-16-21-28(35)31-27(23-33)29(36)32-26(30(37)38)22-24-17-12-11-13-18-24/h11-13,17-18,25-27,33-34H,2-10,14-16,19-23H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t25?,26-,27+/m0/s1 INCHIAUX=VOEYHDIQJYBJPO-GDRMZMBQSA-N PUBMED=AP_218.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278793 SCANS=4025 53.33886 1383.719971 56.599178 1398.72998 58.377781 1784.72998 69.070686 4221.930176 76.637222 1774.959961 80.52507 1790.199951 81.070419 2086.72998 86.09684 2346.98999 88.039917 11342.700195 91.054802 2454.909912 93.070503 4083.919922 95.085907 5923.410156 105.070107 3235.060059 107.086456 2341.209961 107.568916 1994.880005 112.075996 9055.200195 119.085869 3656.810059 121.065292 2568.459961 127.086746 2208.320068 129.102402 35751.070312 131.085602 3155.23999 133.101288 3485.969971 135.117142 2099.469971 143.085403 6128.930176 144.102188 10336.419922 145.101089 3141.540039 155.085251 4480.100098 157.101456 7975.700195 159.117035 5326.870117 161.128555 43561.339844 169.101105 12116.299805 171.0802 4514.470215 171.116699 19644.820312 173.13298 2026.52002 181.100586 3315.790039 183.116989 7092.669922 185.095795 5110.100098 185.132217 9684.150391 195.11734 14483.709961 197.132172 12346.0 199.148361 2708.639893 209.132385 5456.299805 211.147827 5756.459961 213.127106 15307.389648 215.143341 3645.149902 221.132004 5524.240234 223.147888 7020.370117 225.163467 3092.189941 227.14241 3797.689941 229.121857 11982.110352 235.147919 4800.149902 237.162949 2613.590088 239.143814 9588.209961 247.149399 4197.870117 251.177765 3308.350098 253.157928 5157.47998 262.923431 2819.080078 265.158813 3026.379883 267.173737 3048.48999 277.194824 13992.459961 279.178101 3611.75 279.210632 14817.839844 293.22757 2334.360107 297.221039 7624.200195 303.21109 7874.120117 321.221283 58316.550781 339.231476 17994.400391 357.244385 2679.370117 441.345886 14147.69043 449.315735 17011.890625 459.35849 10707.959961 467.327515 35966.289062 481.338776 4032.570068 485.33786 59905.011719 499.352295 13181.679688 503.344696 4101.100098 517.36377 49139.410156 535.374695 11366.25 545.178406 2097.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016278794 PEPMASS=257.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H20N2O4/c1-5-8(4)11(16)13-6-9(15)14-10(7(2)3)12(17)18/h5,7,10H,6H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)/b8-5+/t10-/m0/s1 INCHIAUX=WRRGIMJIYQXGCF-YVFTVSHDSA-N PUBMED=AP_218.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278794 SCANS=4026 53.675171 1161.380005 54.42054 1139.569946 55.055111 4044.820068 56.050282 6746.540039 59.01376 1955.449951 68.050301 3822.850098 68.842056 1766.199951 69.034126 4631.5 70.062393 2476.449951 70.065964 34525.109375 71.049843 2789.429932 72.081612 9538.769531 74.021461 1366.199951 74.024567 12194.179688 81.07074 1826.469971 82.029266 1731.98999 82.065987 8435.660156 82.070061 1702.699951 82.816116 1720.76001 84.044998 3105.469971 84.081467 18315.650391 85.065323 10613.540039 88.039978 91722.75 92.554153 3311.02002 93.070442 1837.829956 96.044891 12149.730469 96.065163 1596.23999 96.081268 3696.310059 98.060593 22717.800781 98.096947 13602.740234 100.039757 2269.22998 100.112503 4334.240234 102.05545 27054.609375 108.081146 5247.319824 110.096863 100153.070312 111.7715 1526.160034 114.055359 17819.070312 116.071022 76477.539062 120.979431 1614.589966 124.075706 4130.029785 126.055359 1554.420044 128.070847 169524.890625 129.066238 1876.079956 130.086456 173465.8125 136.075821 12259.400391 140.071091 1850.099976 141.727539 1627.829956 142.086441 97053.90625 142.555435 1440.689941 143.08139 5588.339844 144.102005 125018.328125 153.102386 56313.25 154.086472 15153.349609 157.24469 1450.26001 160.060394 13502.790039 167.117401 1868.619995 168.101959 41757.800781 179.081543 89936.703125 181.133606 7980.850098 182.117691 28394.619141 185.128571 33088.390625 188.091705 13438.790039 197.092255 5045.359863 205.978699 1545.579956 211.107758 115887.226562 213.161179 3373.100098 225.106628 2133.370117 225.123276 85075.882812 257.149536 394311.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016278796 PEPMASS=549.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-threonine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(36)33-29(24(2)34)30(37)32-27(31(38)39)23-25-19-21-26(35)22-20-25/h19-22,24,27,29,34-35H,3-18,23H2,1-2H3,(H,32,37)(H,33,36)(H,38,39)/t24-,27+,29+/m1/s1 INCHIAUX=CUDNURNNBDFNNT-QXGAZULMSA-N PUBMED=AP_218.mzML:scan:2111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278796 SCANS=4027 52.004719 2117.219971 55.055149 3658.199951 62.30761 2125.169922 63.635571 1980.469971 65.461067 2052.669922 67.054733 7852.950195 69.034233 5306.359863 69.070686 30809.230469 74.0243 3002.23999 75.261833 2452.48999 79.05468 6255.100098 81.070473 16965.839844 83.085709 8233.490234 84.081039 10287.599609 86.097076 30336.730469 90.682983 2602.51001 91.05442 8329.870117 93.070557 25846.949219 95.086128 42808.101562 97.065193 2340.26001 97.101929 2758.780029 100.076508 3231.709961 102.055473 35027.601562 104.746536 2345.030029 105.070358 19818.609375 107.085999 21919.419922 109.065079 5205.47998 109.101624 15864.400391 111.080841 6223.879883 112.076073 82377.796875 117.069969 5912.160156 119.085747 34260.230469 121.064789 10623.410156 121.101463 19729.25 123.080208 9198.980469 127.086922 17686.369141 128.062271 4195.100098 128.070633 4317.47998 129.069702 6195.189941 129.102386 301624.65625 130.086426 25085.119141 131.085632 20409.820312 133.101364 25924.669922 135.080093 6641.950195 135.117111 21346.519531 137.095322 5781.680176 141.069427 7701.470215 142.078003 5391.680176 143.075302 2890.27002 143.085739 44973.238281 145.101089 38472.28125 147.080139 3284.429932 147.116379 11783.200195 149.096115 3755.5 149.132385 4078.649902 151.112473 3172.75 153.068817 2979.169922 155.085312 24145.130859 156.093063 10730.719727 157.101303 56986.070312 158.117767 44555.910156 159.080063 6858.129883 159.116714 41630.070312 161.095825 11156.620117 161.132309 8364.870117 163.111389 9183.730469 165.070023 4065.570068 167.085175 8330.519531 168.093002 3642.560059 169.101151 97848.109375 170.10939 7085.890137 171.080704 24503.609375 171.116745 144912.25 173.095993 7804.330078 173.132507 19780.0 175.11145 11556.709961 175.144073 254991.78125 177.127426 5684.529785 179.085648 5576.330078 180.092636 7108.189941 181.101074 19206.810547 181.122955 2725.800049 182.108414 8511.459961 183.08075 3489.27002 183.11676 56590.5 184.124771 3098.030029 185.09639 19232.949219 185.132523 79792.476562 187.111313 9062.040039 187.148315 12787.019531 189.127167 6315.959961 192.093369 3297.5 193.101547 12566.419922 194.109009 6228.47998 195.116867 97363.742188 196.12468 9237.379883 197.095535 11156.650391 197.132477 108761.078125 199.111771 3342.51001 199.148056 26691.0 201.127472 13852.269531 201.164337 2882.25 203.142776 9071.480469 205.101349 5950.430176 206.109909 6252.779785 207.116867 23057.310547 208.12468 6719.220215 209.13266 55557.109375 211.111511 20716.410156 211.147797 52974.988281 213.12735 128937.789062 213.160004 4219.870117 215.142807 39014.0 217.158142 10760.480469 219.116516 6905.279785 219.174683 4255.180176 221.132477 45298.339844 222.140121 4214.02002 223.112106 4841.609863 223.148148 59661.269531 225.128342 12330.530273 225.163345 38038.839844 227.143066 36942.140625 227.179077 4560.109863 229.122406 80566.382812 229.15712 16884.140625 231.137695 9935.830078 231.173752 3368.379883 232.123383 6023.540039 233.132553 6781.370117 235.148346 22806.130859 236.154007 4588.140137 237.126328 3262.050049 237.163498 46154.660156 239.142883 98500.8125 239.178238 4923.259766 239.506638 2883.439941 241.158875 18869.949219 243.136826 4202.029785 245.152908 3306.790039 246.144333 3009.429932 247.148331 17776.199219 248.155228 3924.050049 249.163055 19666.339844 251.143295 6715.560059 251.179337 24798.699219 253.158112 28508.310547 255.174271 13008.549805 257.152924 12382.820312 261.164124 23160.25 262.171021 3696.169922 263.178375 13239.099609 264.187805 9287.599609 265.158722 29282.939453 265.187439 4342.609863 267.174438 21017.089844 269.188293 2654.030029 269.226196 3478.97998 271.170349 5399.080078 275.181244 4360.75 277.194824 110838.1875 279.174744 46810.941406 279.21051 162816.171875 281.190643 3827.060059 289.190826 10031.799805 291.207214 4396.600098 293.226105 29725.609375 295.205841 10196.219727 297.18631 6520.399902 297.220856 80866.546875 301.190674 2985.060059 303.210724 82706.859375 311.016083 2375.199951 311.236572 10155.669922 315.232422 2985.340088 321.2211 446677.8125 339.232025 141715.609375 341.221802 8806.790039 355.236725 4111.009766 357.243652 16485.580078 367.236725 8277.389648 387.326752 2710.790039 407.268555 4244.02002 423.337036 16013.759766 441.347443 124151.9375 449.316315 173967.875 459.35788 140361.796875 467.326691 298115.21875 485.337311 507656.09375 495.359406 14785.150391 503.347321 28765.820312 513.368958 53028.179688 531.379211 281070.34375 549.38916 76719.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016278798 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)16-10(5-3-4-6-14)13(20)15-8-12(18)19/h9-10H,3-8,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)/t10-/m0/s1 INCHIAUX=YTUWZGAGVHRYBC-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278798 SCANS=4028 55.055069 1648.0 55.956989 1133.420044 58.83173 1261.790039 67.076424 1158.290039 69.070709 3286.620117 94.936119 1275.48999 98.060608 5772.790039 102.05542 1534.22998 112.07592 11044.599609 115.087097 1577.23999 116.070663 2913.169922 128.107101 1622.73999 129.102417 32635.130859 144.081009 7681.47998 144.102295 3722.659912 145.097412 1824.579956 161.127899 1341.140015 166.565063 1134.670044 168.112823 7185.759766 193.780365 1380.800049 197.128403 4667.5 211.144089 108834.320312 220.808594 1310.199951 228.002029 1512.540039 242.150177 28623.410156 243.116714 1484.089966 243.1707 8815.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016278801 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)16-10(5-3-4-6-14)13(20)15-8-12(18)19/h9-10H,3-8,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)/t10-/m0/s1 INCHIAUX=YTUWZGAGVHRYBC-JTQLQIEISA-N PUBMED=AP_218.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278801 SCANS=4029 53.73373 1162.709961 58.066059 6896.990234 58.406071 1228.430054 59.01387 1552.369995 60.553089 1201.719971 66.37587 1633.22998 70.065933 26536.810547 71.453644 1151.349976 72.081467 8460.849609 74.024521 7038.029785 82.065742 2255.040039 84.08152 16847.199219 88.039963 27798.230469 90.042969 1458.02002 96.044792 1867.859985 98.060478 4338.759766 98.096931 21946.779297 100.112968 2617.51001 102.049042 2556.27002 102.055443 43851.949219 110.096771 12680.679688 112.112137 1700.930054 114.05542 7649.410156 116.070953 80200.25 120.918983 1394.810059 127.086983 2783.48999 128.07074 86442.828125 130.086411 64010.46875 141.102158 2927.840088 142.086334 93221.109375 144.101959 61318.871094 144.113525 1875.420044 145.097183 1457.410034 147.113022 2912.639893 153.102386 8654.80957 159.112534 2445.639893 161.128296 2957.77002 173.12854 90287.046875 185.128494 12652.820312 187.144089 138714.9375 193.00502 1527.869995 199.107941 1935.369995 199.143997 16503.279297 200.148087 3120.340088 210.123978 2475.139893 213.122162 1689.189941 213.159454 4844.77002 242.149033 6305.799805 245.149811 2508.159912 256.165009 4383.189941 271.220276 2722.389893 288.191711 139031.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016278803 PEPMASS=396.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tryptophan_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)24-18(21(27)25-12-7-10-19(25)22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,26)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=BQBHZOIDHWPYNO-OALUTQOASA-N PUBMED=AP_218.mzML:scan:2744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278803 SCANS=4030 52.652161 1471.420044 57.546341 1639.839966 65.673073 1486.040039 77.380302 1459.599976 92.553574 1620.27002 93.070084 2826.550049 108.347527 1593.380005 117.070053 4416.089844 121.056557 2264.02002 121.065033 40268.859375 132.081406 1853.02002 143.072922 4960.049805 144.080826 265239.625 161.107391 9682.870117 162.322906 1612.22998 187.086746 11242.200195 193.085968 25657.810547 207.591888 1539.810059 210.112137 20324.75 282.117737 1652.430054 396.189636 2073.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016278805 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-lysine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-8(2)11(18)16-10(7-17)12(19)15-9(13(20)21)5-3-4-6-14/h9-10,17H,1,3-7,14H2,2H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-/m0/s1 INCHIAUX=DQWLTQMCVPOEBU-UWVGGRQHSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278805 SCANS=4031 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278807 PEPMASS=507.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-proline (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(33)31-24-19-21-26(31)29(34)32-25-20-22-27(32)30(35)36/h26-27H,2-25H2,1H3,(H,35,36)/t26-,27-/m0/s1 INCHIAUX=WABNLDLNIFUDST-SVBPBHIXSA-N PUBMED=AP_218.mzML:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278807 SCANS=4032 55.054871 3757.310059 60.880192 2075.350098 61.90723 2348.73999 67.054733 4350.129883 68.505249 2086.439941 69.070099 4513.600098 71.086372 17606.480469 79.054398 5146.290039 81.070396 12794.700195 83.085861 10674.610352 86.092339 2601.719971 86.097 39111.339844 88.112694 288616.09375 91.054787 4675.669922 93.070427 22973.179688 95.080238 2537.090088 95.085968 33340.78125 97.064987 2498.51001 105.070259 20076.189453 107.085854 19584.439453 109.065041 3572.850098 109.101143 11671.139648 117.069832 4849.100098 119.085709 30224.130859 121.064667 7955.25 121.101379 20955.060547 123.080307 8336.349609 124.143127 2316.659912 127.420258 2460.959961 127.897942 3009.439941 129.069809 5692.419922 130.122437 7053.919922 131.085709 20724.230469 133.101273 16908.869141 135.080063 3886.409912 135.116852 24899.189453 137.09581 6547.450195 141.06958 5712.359863 142.07724 3779.110107 143.085541 30411.849609 145.101227 31234.650391 147.116669 12350.360352 149.095535 3021.949951 149.131882 3618.26001 151.110382 3637.120117 155.085419 22477.060547 156.092972 9175.55957 156.138046 7067.169922 157.101181 45937.789062 159.116684 37644.640625 161.095596 10706.19043 161.131943 11001.269531 163.111313 10776.740234 167.086212 6162.180176 168.092682 3184.51001 169.101135 84478.273438 171.080521 21030.710938 171.116669 148342.671875 173.096283 6087.649902 173.132584 17918.449219 175.111465 11166.950195 175.147583 5357.339844 177.12738 5570.5 179.085022 6242.759766 180.09314 2933.570068 181.100754 18764.900391 182.108826 7309.290039 183.116714 48503.359375 185.095932 10418.94043 185.132507 63599.039062 187.111832 7308.52002 187.148346 12035.610352 189.127136 7363.899902 193.101273 6091.470215 194.109558 3871.77002 195.116852 79349.546875 196.124832 5037.52002 196.169525 3283.219971 197.095322 7847.959961 197.132477 104191.398438 198.18602 3075.629883 199.110291 4747.100098 199.14827 21661.5 201.127319 10675.320312 201.164017 3857.139893 203.143173 12537.910156 205.158951 2938.01001 207.116623 13616.169922 208.124817 4148.189941 209.09639 2635.840088 209.132309 40354.210938 211.112076 8274.179688 211.148193 53217.75 213.127136 109951.8125 213.162735 8117.069824 215.143036 31698.519531 217.1586 13841.780273 219.115631 3993.669922 219.174667 3277.860107 220.123413 3094.77002 221.132217 38404.191406 222.140335 3622.100098 223.112869 3676.580078 223.147919 58925.511719 224.155167 4292.290039 225.127014 9164.629883 225.163483 32408.359375 227.142578 34059.300781 229.122391 72949.820312 229.157303 14270.599609 231.117081 3245.0 231.137787 10972.040039 233.131866 6943.709961 235.14801 22494.990234 237.163773 37817.378906 239.142624 89058.132812 239.180176 7882.5 241.158096 21094.279297 243.137436 3683.120117 243.173676 4103.560059 245.153702 4213.97998 247.147766 14354.040039 248.200653 8935.519531 249.163574 16526.75 250.214981 4086.709961 251.143402 7967.410156 251.179337 14480.740234 253.158997 20358.339844 253.182129 3306.570068 253.193756 2947.02002 255.173721 6115.609863 257.153473 7109.830078 261.164734 13162.80957 263.177917 4524.209961 264.187561 3548.199951 264.231812 3951.26001 265.158569 22901.619141 267.174194 22010.990234 269.189667 4429.180176 275.178406 5162.220215 277.194977 87659.84375 279.174866 31705.099609 279.210419 165828.296875 281.189026 3329.120117 288.18576 3508.52002 293.225128 22769.720703 295.206726 12915.959961 295.238251 5156.720215 297.187897 4502.310059 297.220795 92512.21875 300.231537 9768.669922 303.210358 81509.773438 311.236176 8674.94043 314.246918 4369.620117 315.231079 6936.72998 321.220947 429074.1875 323.237152 3808.669922 326.246857 5101.540039 339.231506 152524.734375 352.266266 3050.600098 357.241089 18130.519531 366.279541 5693.180176 408.325714 179230.609375 426.336334 344288.46875 444.346985 1062223.5 445.111115 2976.790039 462.357391 284446.0 517.879272 2813.0 END IONS BEGIN IONS TITLE=CCMSLIB00016278809 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-threonine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N2O5/c1-4-8(2)13(19)16-7-5-6-10(16)12(18)15-11(9(3)17)14(20)21/h4,9-11,17H,5-7H2,1-3H3,(H,15,18)(H,20,21)/b8-4+/t9-,10+,11+/m1/s1 INCHIAUX=JPWGLMKQFAMDGO-TYKHSRCISA-N PUBMED=AP_218.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278809 SCANS=4033 59.17067 1143.339966 59.840618 1123.900024 92.547218 2415.72998 97.337563 1372.939941 105.070396 6804.609863 106.623268 1246.609985 118.066147 1450.660034 120.056953 1796.48999 130.314651 1383.880005 135.080765 9673.429688 137.05983 1921.859985 138.292511 1349.77002 144.664017 1333.780029 147.569321 1563.76001 179.070282 14297.05957 198.185394 2539.469971 206.339157 1727.609985 222.076035 45632.640625 222.097717 2276.75 246.9888 1257.25 256.988708 1339.709961 282.161407 1782.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016278811 PEPMASS=311.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(15-11(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=GFMDONDCJDOUJO-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278811 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278811 SCANS=4034 51.08535 1362.900024 51.597931 1152.780029 55.076031 1259.02002 71.049728 3589.330078 99.038643 1720.810059 99.044609 26206.589844 105.070168 3870.409912 135.04422 7220.430176 135.080551 12129.599609 147.043854 2382.550049 161.095917 10844.650391 175.084183 2028.52002 179.070251 30784.560547 180.339935 1539.459961 193.094955 1797.589966 196.096756 22337.589844 265.116119 9847.400391 276.123108 25049.140625 294.133606 15868.950195 311.157959 52721.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016278813 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-threonine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H22N2O5/c1-3-4-7-11(18)16-8-5-6-10(16)13(19)15-12(9(2)17)14(20)21/h4,7,9-10,12,17H,3,5-6,8H2,1-2H3,(H,15,19)(H,20,21)/b7-4+/t9-,10+,12+/m1/s1 INCHIAUX=NSVXHSUIZPDDQB-IDMNJFIWSA-N PUBMED=AP_218.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278813 SCANS=4035 59.17067 1143.339966 59.840618 1123.900024 92.547218 2415.72998 97.337563 1372.939941 105.070396 6804.609863 106.623268 1246.609985 118.066147 1450.660034 120.056953 1796.48999 130.314651 1383.880005 135.080765 9673.429688 137.05983 1921.859985 138.292511 1349.77002 144.664017 1333.780029 147.569321 1563.76001 179.070282 14297.05957 198.185394 2539.469971 206.339157 1727.609985 222.076035 45632.640625 222.097717 2276.75 246.9888 1257.25 256.988708 1339.709961 282.161407 1782.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016278816 PEPMASS=402.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-threonine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H39N3O5/c1-3-4-5-6-7-8-9-13-17(25)22-14-11-10-12-16(21)19(26)23-18(15(2)24)20(27)28/h15-16,18,24H,3-14,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t15-,16+,18+/m1/s1 INCHIAUX=QAJVGUCHLLEXIM-RYRKJORJSA-N PUBMED=AP_218.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278816 SCANS=4036 54.512508 1239.930054 55.00441 1426.390015 57.070709 3026.98999 60.267231 1391.98999 61.414471 1203.079956 62.75478 1228.119995 71.470444 1689.01001 72.081497 3305.0 73.21077 1464.819946 75.982437 1388.369995 82.187103 1599.869995 88.112663 7363.779785 88.200729 1598.77002 93.957253 1525.969971 98.060341 5532.359863 102.055382 4655.009766 113.071342 21492.539062 116.07122 1948.300049 127.086662 4187.049805 127.11171 4496.209961 128.697418 1517.22998 130.086731 3979.290039 144.080856 2929.800049 145.06134 3991.850098 153.517395 1504.880005 155.117828 44979.78125 159.076721 1834.839966 159.112717 1597.430054 160.076508 2466.830078 162.091125 6325.200195 172.075562 13487.549805 184.169357 17851.619141 189.102173 42832.210938 191.847992 1557.099976 198.123657 177303.640625 198.184113 7844.009766 199.107681 2038.23999 200.070969 8380.0 213.123108 13846.179688 217.09668 4208.220215 227.139084 15030.679688 230.14978 12870.360352 244.165421 15339.209961 287.175507 21307.650391 299.142487 1893.650024 304.200226 4726.0 315.167938 2175.25 324.226929 2856.850098 356.254181 19905.740234 370.269501 13435.150391 399.119232 1788.73999 402.270844 10311.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016278818 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-asparagine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-4-5-7(2)11(18)15-8(3)12(19)16-10(17)6-9(14)13(20)21/h7-9H,4-6,14H2,1-3H3,(H,15,18)(H,20,21)(H,16,17,19)/t7?,8-,9-/m0/s1 INCHIAUX=OQZYTUKRSUDLEW-NPPUSCPJSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278818 SCANS=4037 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278819 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_218.mzML:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278819 SCANS=4038 53.475861 1026.52002 60.591999 1213.859985 69.034309 33544.300781 69.691566 1245.339966 72.154541 1299.589966 79.054893 3817.080078 84.96022 1327.160034 85.62133 1176.930054 90.977074 2195.909912 91.054893 2920.25 92.545898 1336.910034 103.054733 6777.609863 105.070381 30077.009766 107.086166 2783.820068 112.031776 1290.170044 117.804573 1485.859985 120.057266 6757.069824 121.064987 13286.379883 135.080551 46339.140625 137.059616 6402.899902 138.091354 4529.600098 147.04451 6787.490234 179.070267 53905.320312 188.071014 1859.400024 194.081589 2390.459961 207.885971 1565.150024 220.133209 4246.279785 228.83493 1410.02002 234.962265 3351.409912 236.127136 1908.400024 236.164734 7007.02002 240.232513 1423.329956 247.100311 1448.119995 252.932281 1545.140015 264.122986 145641.984375 281.183563 9243.19043 END IONS BEGIN IONS TITLE=CCMSLIB00016278821 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(2)14(21)17-12(15(22)16-8-13(19)20)7-10-3-5-11(18)6-4-10/h3-6,12,18H,1,7-8H2,2H3,(H,16,22)(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=JQKRUHZUTTYDBN-LBPRGKRZSA-N PUBMED=AP_218.mzML:scan:1754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278821 SCANS=4039 58.636429 1365.939941 65.405411 1391.920044 105.06974 2602.709961 105.785347 1358.550049 114.035393 1396.089966 115.054626 9119.160156 117.057587 6888.990234 117.069908 1723.01001 125.347328 1649.709961 130.064865 3030.620117 131.072815 4695.890137 132.080963 22861.300781 133.065033 3867.090088 141.439514 1389.439941 142.065521 2881.570068 143.07283 2665.459961 146.059906 4197.549805 148.075943 9605.30957 154.860443 1539.069946 158.060211 5738.0 159.067963 20795.949219 160.075653 240394.0625 175.086563 18816.839844 185.071182 7199.470215 186.055145 1732.619995 188.106995 31756.630859 202.073868 12086.379883 203.081436 170540.453125 204.065079 4148.709961 218.080322 3661.080078 229.05835 2611.219971 231.113083 30124.0 232.096802 85152.460938 275.102509 27091.570312 307.237091 2901.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016278823 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(2)14(21)17-12(15(22)16-8-13(19)20)7-10-3-5-11(18)6-4-10/h3-6,12,18H,1,7-8H2,2H3,(H,16,22)(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=JQKRUHZUTTYDBN-LBPRGKRZSA-N PUBMED=AP_218.mzML:scan:1693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278823 SCANS=4040 53.361309 1347.599976 54.47002 1462.150024 77.92659 1307.280029 91.054848 1859.01001 92.554176 3303.649902 96.330437 1531.869995 115.054604 20422.169922 117.058037 1764.76001 117.070236 3320.679932 118.065773 7503.390137 118.370773 1486.869995 122.793991 1497.709961 129.057449 2461.669922 130.065216 18050.359375 131.073105 35966.230469 131.082535 2962.97998 132.043762 2111.320068 133.052872 3299.409912 142.065002 19138.169922 143.073135 31851.0 144.080719 7251.259766 145.053009 2545.840088 146.059952 9829.830078 146.096603 5011.620117 147.06813 1874.099976 148.075638 1979.160034 157.076065 57623.671875 158.060364 5942.620117 159.067932 126638.273438 160.039902 2501.820068 160.075623 51127.710938 162.0914 4880.339844 170.070007 3634.790039 172.062698 4624.089844 173.046875 8016.689941 174.076828 3154.209961 174.091431 45142.160156 176.070892 8104.410156 184.06308 2672.959961 185.070984 155481.375 186.054871 21744.529297 189.10202 9109.259766 199.087326 1968.199951 202.073654 48663.199219 202.091751 3079.469971 203.063522 1679.550049 203.080475 9398.490234 204.066116 2653.97998 206.082169 3055.330078 213.076904 4576.029785 216.086197 1582.73999 217.076645 2020.869995 217.097183 37370.390625 218.081161 434389.59375 229.060608 70218.773438 233.092911 3000.070068 255.711746 1831.609985 261.086914 156342.203125 266.135529 2427.830078 278.419403 1720.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016278825 PEPMASS=324.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(2)14(21)17-12(15(22)16-8-13(19)20)7-10-3-5-11(18)6-4-10/h3-6,12,18H,1,7-8H2,2H3,(H,16,22)(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=JQKRUHZUTTYDBN-LBPRGKRZSA-N PUBMED=AP_218.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278825 SCANS=4041 57.430511 1287.459961 95.923668 1644.569946 115.054672 3595.800049 118.065376 2565.51001 128.582336 1575.150024 130.064789 1978.589966 131.073334 4566.490234 133.053314 2042.359985 142.065262 3106.610107 143.072983 5394.970215 144.080597 1632.719971 146.059784 1865.790039 148.07518 1867.449951 157.076096 11483.160156 159.067902 31864.830078 160.075531 12990.519531 174.090988 12116.990234 176.070755 1736.540039 179.586731 1728.130005 184.064651 1790.97998 185.070999 43976.179688 186.05545 4751.660156 189.101837 2151.050049 202.073654 14367.099609 203.081528 2313.300049 213.076584 1596.579956 217.097275 12004.290039 218.081177 113809.75 229.06076 20542.75 261.086945 97540.609375 278.149841 1808.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016278827 PEPMASS=535.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-serine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-2-3-4-14-19-25(34)20-15-9-7-5-6-8-10-16-21-28(35)31-26(22-24-17-12-11-13-18-24)29(36)32-27(23-33)30(37)38/h11-13,17-18,25-27,33-34H,2-10,14-16,19-23H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t25?,26-,27-/m0/s1 INCHIAUX=VYFCVYGBRRVGLI-DCYPJBMNSA-N PUBMED=AP_218.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278827 SCANS=4042 53.33886 1383.719971 56.599178 1398.72998 58.377781 1784.72998 69.070686 4221.930176 76.637222 1774.959961 80.52507 1790.199951 81.070419 2086.72998 86.09684 2346.98999 88.039917 11342.700195 91.054802 2454.909912 93.070503 4083.919922 95.085907 5923.410156 105.070107 3235.060059 107.086456 2341.209961 107.568916 1994.880005 112.075996 9055.200195 119.085869 3656.810059 121.065292 2568.459961 127.086746 2208.320068 129.102402 35751.070312 131.085602 3155.23999 133.101288 3485.969971 135.117142 2099.469971 143.085403 6128.930176 144.102188 10336.419922 145.101089 3141.540039 155.085251 4480.100098 157.101456 7975.700195 159.117035 5326.870117 161.128555 43561.339844 169.101105 12116.299805 171.0802 4514.470215 171.116699 19644.820312 173.13298 2026.52002 181.100586 3315.790039 183.116989 7092.669922 185.095795 5110.100098 185.132217 9684.150391 195.11734 14483.709961 197.132172 12346.0 199.148361 2708.639893 209.132385 5456.299805 211.147827 5756.459961 213.127106 15307.389648 215.143341 3645.149902 221.132004 5524.240234 223.147888 7020.370117 225.163467 3092.189941 227.14241 3797.689941 229.121857 11982.110352 235.147919 4800.149902 237.162949 2613.590088 239.143814 9588.209961 247.149399 4197.870117 251.177765 3308.350098 253.157928 5157.47998 262.923431 2819.080078 265.158813 3026.379883 267.173737 3048.48999 277.194824 13992.459961 279.178101 3611.75 279.210632 14817.839844 293.22757 2334.360107 297.221039 7624.200195 303.21109 7874.120117 321.221283 58316.550781 339.231476 17994.400391 357.244385 2679.370117 441.345886 14147.69043 449.315735 17011.890625 459.35849 10707.959961 467.327515 35966.289062 481.338776 4032.570068 485.33786 59905.011719 499.352295 13181.679688 503.344696 4101.100098 517.36377 49139.410156 535.374695 11366.25 545.178406 2097.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016278829 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-serine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-8(18)6-11(19)16-10(7-17)12(20)15-5-3-2-4-9(14)13(21)22/h8-10,17-18H,2-7,14H2,1H3,(H,15,20)(H,16,19)(H,21,22)/t8?,9-,10+/m0/s1 INCHIAUX=ADVWIVFDHXUJJD-CBMCFHRWSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278829 SCANS=4043 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016278831 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-13(21)9-8-12(18)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-,11?,12-,14-/m0/s1 INCHIAUX=ALKVKDSZTGSIJA-XVXXKJFYSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278831 SCANS=4044 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278834 PEPMASS=271.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-proline (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O5/c1-7(2)10(16)13-8(6-15)11(17)14-5-3-4-9(14)12(18)19/h8-9,15H,1,3-6H2,2H3,(H,13,16)(H,18,19)/t8-,9+/m1/s1 INCHIAUX=SYLJNADSZCVMMG-BDAKNGLRSA-N PUBMED=AP_218.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278834 SCANS=4045 50.715919 1079.439941 54.353958 1144.910034 69.027222 1196.680054 79.054863 4951.549805 79.680939 1420.589966 81.801819 1173.0 90.348053 1195.48999 98.662888 1518.930054 103.054733 5661.890137 105.063904 2490.409912 105.070389 31483.189453 107.049782 2627.560059 107.085678 3139.070068 120.057381 7082.810059 133.064728 1821.72998 135.080612 50843.25 137.059799 4570.359863 144.080856 16951.199219 145.084503 25468.769531 147.044067 6130.419922 149.79245 1735.810059 160.075912 1908.73999 170.154175 5104.339844 179.070251 58176.941406 204.065445 2553.840088 222.07608 151957.328125 230.138275 2041.27002 240.08757 2311.669922 240.232208 3030.070068 254.102173 1948.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016278836 PEPMASS=556.471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-27(23-21-22-25-32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=XBCBPHBXHFVERD-NSOVKSMOSA-N PUBMED=AP_218.mzML:scan:3268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278836 SCANS=4046 62.535851 1904.430054 62.822498 1619.410034 82.9683 1714.400024 92.553619 2137.469971 98.060623 2298.800049 113.071541 14416.429688 116.071083 2313.399902 143.78508 1934.800049 144.081009 7824.560059 155.117889 17862.220703 166.725067 1982.430054 198.123749 104994.242188 199.107574 2407.179932 227.139069 6331.140137 244.165649 8293.099609 253.198807 2116.800049 276.962952 1804.329956 324.326355 18479.699219 334.711273 2137.51001 464.384796 2633.840088 510.426056 9400.679688 530.468933 2202.969971 559.584717 2079.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278839 PEPMASS=320.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-serine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H25N3O6/c1-8(18)6-11(19)15-9(4-2-3-5-14)12(20)16-10(7-17)13(21)22/h8-10,17-18H,2-7,14H2,1H3,(H,15,19)(H,16,20)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=BJHLEFPSDYISLD-AGROOBSYSA-N PUBMED=AP_218.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278839 SCANS=4047 54.995071 1411.089966 55.055161 12489.290039 69.494827 1411.219971 70.06572 2412.790039 76.106972 1352.810059 84.081413 4068.550049 88.039909 39688.929688 92.547432 2182.379883 98.060593 194671.109375 102.055489 4890.169922 106.768494 1495.369995 113.071564 2166.570068 114.055252 6726.839844 116.070969 47385.5 127.087257 1856.650024 130.086609 17596.910156 149.599731 1499.890015 153.065475 1584.26001 153.102219 5394.689941 154.883316 1791.459961 155.117432 3395.570068 159.112701 5908.290039 180.113495 2367.179932 212.138809 8994.089844 213.123383 21102.349609 224.102875 97650.0 229.117981 4877.660156 238.118546 2125.389893 242.113174 8914.620117 256.129089 355667.09375 257.147308 1756.109985 262.52417 1640.01001 288.155548 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016278841 PEPMASS=302.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-glutamine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C13H23N3O5/c1-7(2)6-11(18)15-8(3)12(19)16-9(13(20)21)4-5-10(14)17/h7-9H,4-6H2,1-3H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=LEYPRDCFPXTOBJ-IUCAKERBSA-N PUBMED=AP_218.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278841 SCANS=4048 52.747238 992.090027 55.05526 2980.189941 56.07423 1140.0 59.267342 1099.599976 63.768379 1167.609985 71.500763 1240.77002 96.467361 1274.050049 98.060577 27020.419922 102.055679 2861.060059 113.071259 2641.77002 116.071213 3240.590088 130.086746 2655.280029 144.081223 1601.209961 155.117722 3321.350098 198.124069 7890.899902 211.145264 3426.98999 213.125 2130.879883 224.102966 12080.509766 242.113861 2756.73999 256.129547 17010.880859 270.145477 14652.990234 302.15094 1827.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016278843 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(20-15(22)8-7-12(3)21)16(23)19-9-5-4-6-13(18)17(24)25/h11,13-14H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=ZKIZPIBHYJZJCL-KBPBESRZSA-N PUBMED=AP_218.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278843 SCANS=4049 54.46365 1605.22998 59.058399 1171.900024 60.673119 1190.75 61.133789 1162.550049 65.349663 1247.599976 69.03434 14739.509766 80.771118 1371.47998 84.400177 1464.099976 126.091553 19889.289062 127.824043 1369.040039 155.118484 3739.300049 198.124084 3420.629883 227.138947 1822.109985 248.855484 1451.0 266.150024 36688.378906 266.175842 2828.5 312.191711 14741.730469 372.416199 1554.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016278845 PEPMASS=535.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-serine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C30H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(35)31-26(22-24-18-20-25(34)21-19-24)29(36)32-27(23-33)30(37)38/h18-21,26-27,33-34H,2-17,22-23H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t26-,27-/m0/s1 INCHIAUX=OTJHAWMVJLOSNC-SVBPBHIXSA-N PUBMED=AP_218.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278845 SCANS=4050 53.33886 1383.719971 56.599178 1398.72998 58.377781 1784.72998 69.070686 4221.930176 76.637222 1774.959961 80.52507 1790.199951 81.070419 2086.72998 86.09684 2346.98999 88.039917 11342.700195 91.054802 2454.909912 93.070503 4083.919922 95.085907 5923.410156 105.070107 3235.060059 107.086456 2341.209961 107.568916 1994.880005 112.075996 9055.200195 119.085869 3656.810059 121.065292 2568.459961 127.086746 2208.320068 129.102402 35751.070312 131.085602 3155.23999 133.101288 3485.969971 135.117142 2099.469971 143.085403 6128.930176 144.102188 10336.419922 145.101089 3141.540039 155.085251 4480.100098 157.101456 7975.700195 159.117035 5326.870117 161.128555 43561.339844 169.101105 12116.299805 171.0802 4514.470215 171.116699 19644.820312 173.13298 2026.52002 181.100586 3315.790039 183.116989 7092.669922 185.095795 5110.100098 185.132217 9684.150391 195.11734 14483.709961 197.132172 12346.0 199.148361 2708.639893 209.132385 5456.299805 211.147827 5756.459961 213.127106 15307.389648 215.143341 3645.149902 221.132004 5524.240234 223.147888 7020.370117 225.163467 3092.189941 227.14241 3797.689941 229.121857 11982.110352 235.147919 4800.149902 237.162949 2613.590088 239.143814 9588.209961 247.149399 4197.870117 251.177765 3308.350098 253.157928 5157.47998 262.923431 2819.080078 265.158813 3026.379883 267.173737 3048.48999 277.194824 13992.459961 279.178101 3611.75 279.210632 14817.839844 293.22757 2334.360107 297.221039 7624.200195 303.21109 7874.120117 321.221283 58316.550781 339.231476 17994.400391 357.244385 2679.370117 441.345886 14147.69043 449.315735 17011.890625 459.35849 10707.959961 467.327515 35966.289062 481.338776 4032.570068 485.33786 59905.011719 499.352295 13181.679688 503.344696 4101.100098 517.36377 49139.410156 535.374695 11366.25 545.178406 2097.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016278847 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_218.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278847 SCANS=4051 51.023949 16961.210938 53.039551 23553.800781 55.018841 12733.19043 61.382469 11264.099609 65.039688 27922.640625 77.039169 77533.210938 79.054863 14646.299805 88.080276 13758.870117 89.833839 13303.919922 91.054787 798503.875 92.554253 19303.410156 93.070457 1939197.75 95.04969 282130.96875 103.054672 1207946.0 103.061996 13240.740234 105.044617 83647.367188 105.070236 46791.539062 107.04953 37197.691406 118.065292 32031.480469 119.049423 143783.3125 120.056976 25959.580078 121.065079 28329920.0 135.043701 119732.359375 136.076202 31952.439453 146.060074 527549.8125 146.071091 31940.640625 147.044281 111401.070312 147.080078 22304.789062 149.096176 1569520.125 163.063049 65042.410156 163.075775 22226.470703 164.070557 12060087.0 165.054611 628089.25 174.064819 17431.710938 174.091492 48899.121094 192.08342 23660.009766 192.101837 1078257.125 193.085968 3448787.5 208.060471 2179786.0 218.078918 14461.480469 226.071213 106754.703125 236.09169 20462312.0 238.142456 37221.160156 254.101959 82304.632812 282.133514 410307.4375 286.719788 19016.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016278848 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278848 SCANS=4052 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278850 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278850 SCANS=4053 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278852 PEPMASS=343.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-histidine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-9(2)13(20)18-11(6-10-7-16-8-17-10)14(21)19-5-3-4-12(19)15(22)23/h7-8,11-12H,1,3-6H2,2H3,(H,16,17)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=GMRKGFBAWUZNQX-RYUDHWBXSA-N PUBMED=AP_229.mzML:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278852 SCANS=4054 50.768978 1321.0 52.692692 1354.329956 52.75177 1284.890015 65.826073 1206.599976 82.410507 1254.349976 87.044693 2400.929932 108.051224 1371.650024 113.059967 6924.509766 131.069946 4346.600098 134.881714 1535.290039 140.677979 1355.050049 142.235901 1664.099976 149.5811 1644.040039 213.07338 16811.119141 231.956665 1726.949951 239.088913 10746.860352 255.404648 1592.119995 271.676117 1547.5 343.135864 45962.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016278855 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_229.mzML:scan:3532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278855 SCANS=4055 52.023178 1819.839966 60.197208 2072.840088 68.633347 2314.320068 69.070679 2438.530029 72.045174 11552.219727 72.992538 1994.160034 74.097214 17675.820312 76.424744 2025.530029 87.523872 2207.290039 95.085899 2438.449951 97.101341 2314.459961 100.076134 36459.429688 101.803757 1931.01001 103.202164 1950.01001 126.26696 2386.100098 142.122574 11011.169922 156.138229 8938.660156 170.153717 5229.819824 175.056107 2128.73999 198.18399 3230.689941 242.24733 4070.889893 254.247879 3316.909912 336.325714 213957.671875 350.343231 4464.129883 360.858368 2217.840088 519.782043 2231.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016278857 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_229.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278857 SCANS=4056 56.67165 1737.900024 62.119011 1733.790039 62.22282 1499.859985 71.086288 158857.765625 73.029137 13040.389648 74.006622 21796.189453 74.024368 39043.761719 74.990547 2727.590088 76.022087 4411.72998 78.703659 1904.170044 88.03997 4363.049805 92.016808 6717.200195 93.010933 2108.449951 97.065262 3162.280029 98.097076 2365.090088 99.080902 51831.238281 102.985077 10306.610352 105.000771 3299.73999 105.797729 1915.900024 105.824623 1851.27002 107.994057 2421.959961 114.892288 1840.319946 116.107437 3824.939941 120.011574 96739.109375 120.995613 132600.0 122.027191 145338.8125 124.11219 39530.679688 129.367065 2025.180054 131.993561 7012.689941 136.972473 11982.860352 140.106857 4744.97998 145.019547 2104.47998 151.983398 199957.640625 153.999069 60508.910156 168.101852 42443.011719 172.078964 51280.519531 177.998856 31989.960938 186.112366 31122.550781 195.025558 45549.449219 218.084412 1055082.25 220.09996 100756.46875 223.019211 2319.580078 224.004578 2291.429932 241.030823 345814.125 293.098358 15320.339844 307.068359 2094.040039 339.104126 39967.960938 339.178253 6178.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016278859 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_229.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278859 SCANS=4057 51.76239 1062.199951 63.822842 1137.22998 65.140617 1124.5 68.351936 1415.01001 70.065918 71970.953125 90.05558 6823.22998 91.059227 1251.599976 112.129311 1332.329956 116.070938 314016.65625 118.086639 1425.869995 122.027519 2884.919922 151.983871 2125.649902 159.283432 1280.030029 172.042206 1474.900024 228.159134 1761.089966 252.274261 1464.199951 273.162994 1944.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278860 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278860 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278860 SCANS=4058 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278862 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278862 SCANS=4059 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278864 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_229.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278864 SCANS=4060 56.933571 1160.800049 60.247631 1223.01001 63.084419 1160.849976 69.070747 17194.140625 73.846336 1343.699951 84.044952 6153.470215 86.097054 448795.125 100.501213 1251.47998 107.607727 1427.400024 109.178047 1464.410034 112.039543 2745.090088 114.05555 1888.310059 115.900414 1606.390015 132.10199 487629.53125 140.034073 12829.099609 150.104431 6419.720215 151.435577 1402.839966 152.101364 4057.790039 152.29274 1325.119995 158.0448 31187.830078 163.721222 1490.609985 177.0504 1543.0 188.129486 1443.319946 218.092743 1774.869995 227.042038 1908.219971 244.005676 1696.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016278866 PEPMASS=343.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-histidine (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-3-4-5-6-13(20)18-10(2)14(21)19-12(15(22)23)7-11-8-16-9-17-11/h1,8-10,12H,4-7H2,2H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t10-,12-/m0/s1 INCHIAUX=WIEWIXBTHGVTKP-JQWIXIFHSA-N PUBMED=AP_229.mzML:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278866 SCANS=4061 50.768978 1321.0 52.692692 1354.329956 52.75177 1284.890015 65.826073 1206.599976 82.410507 1254.349976 87.044693 2400.929932 108.051224 1371.650024 113.059967 6924.509766 131.069946 4346.600098 134.881714 1535.290039 140.677979 1355.050049 142.235901 1664.099976 149.5811 1644.040039 213.07338 16811.119141 231.956665 1726.949951 239.088913 10746.860352 255.404648 1592.119995 271.676117 1547.5 343.135864 45962.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016278869 PEPMASS=504.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C25H49N3O5S/c1-3-4-5-6-7-8-9-10-11-12-16-22(29)24(31)27-18-14-13-15-20(26)23(30)28-21(25(32)33)17-19-34-2/h20-22,29H,3-19,26H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/t20-,21-,22?/m0/s1 INCHIAUX=SNRNKZSSJJUDIH-LGTSYYJHSA-N PUBMED=AP_229.mzML:scan:3006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278869 SCANS=4062 53.261929 1724.430054 74.252388 1842.859985 74.503159 1972.040039 81.070442 5302.200195 83.085579 2705.080078 92.553726 5677.120117 93.070396 6544.620117 95.08596 9586.219727 100.112534 16959.519531 102.128036 6873.25 105.069977 2976.810059 107.085678 8749.030273 109.101547 8646.570312 119.085503 10649.759766 121.101357 22432.359375 123.117447 3786.689941 133.101242 4686.859863 135.116989 17269.230469 144.080597 4337.040039 145.101303 2444.070068 147.116486 4141.509766 147.504471 2623.560059 149.132263 12432.280273 159.116562 2902.969971 161.132446 5440.799805 163.111938 2714.879883 163.148224 8299.700195 175.147995 4968.910156 177.126205 2648.669922 177.163925 5046.310059 189.164062 4549.740234 197.883987 1959.540039 199.149261 2204.98999 203.179352 4860.919922 209.153778 3740.129883 231.175308 2719.330078 237.185699 2991.620117 285.257355 24822.849609 309.257446 11330.459961 327.267181 11006.25 373.308929 13316.089844 504.344543 1290170.375 504.43512 74751.320312 522.350952 5593.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016278871 PEPMASS=504.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_D-methionine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](CCSC)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C25H49N3O5S/c1-3-4-5-6-7-8-9-10-11-12-16-22(29)24(31)28-21(17-19-34-2)23(30)27-18-14-13-15-20(26)25(32)33/h20-22,29H,3-19,26H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21+,22?/m0/s1 INCHIAUX=HJBUDBFDZFJAFW-UGGDCYSXSA-N PUBMED=AP_229.mzML:scan:3006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278871 SCANS=4063 53.261929 1724.430054 74.252388 1842.859985 74.503159 1972.040039 81.070442 5302.200195 83.085579 2705.080078 92.553726 5677.120117 93.070396 6544.620117 95.08596 9586.219727 100.112534 16959.519531 102.128036 6873.25 105.069977 2976.810059 107.085678 8749.030273 109.101547 8646.570312 119.085503 10649.759766 121.101357 22432.359375 123.117447 3786.689941 133.101242 4686.859863 135.116989 17269.230469 144.080597 4337.040039 145.101303 2444.070068 147.116486 4141.509766 147.504471 2623.560059 149.132263 12432.280273 159.116562 2902.969971 161.132446 5440.799805 163.111938 2714.879883 163.148224 8299.700195 175.147995 4968.910156 177.126205 2648.669922 177.163925 5046.310059 189.164062 4549.740234 197.883987 1959.540039 199.149261 2204.98999 203.179352 4860.919922 209.153778 3740.129883 231.175308 2719.330078 237.185699 2991.620117 285.257355 24822.849609 309.257446 11330.459961 327.267181 11006.25 373.308929 13316.089844 504.344543 1290170.375 504.43512 74751.320312 522.350952 5593.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016278873 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_229.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278873 SCANS=4064 51.76239 1062.199951 63.822842 1137.22998 65.140617 1124.5 68.351936 1415.01001 70.065918 71970.953125 90.05558 6823.22998 91.059227 1251.599976 112.129311 1332.329956 116.070938 314016.65625 118.086639 1425.869995 122.027519 2884.919922 151.983871 2125.649902 159.283432 1280.030029 172.042206 1474.900024 228.159134 1761.089966 252.274261 1464.199951 273.162994 1944.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278875 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278875 SCANS=4065 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278877 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278877 SCANS=4066 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278879 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_229.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278879 SCANS=4067 51.694 1203.180054 59.362019 1170.949951 60.84494 1313.930054 61.03957 1470.819946 69.034264 3426.149902 76.04023 1791.569946 95.060822 6871.580078 97.335052 1357.880005 99.044243 2533.439941 104.070976 2608.25 111.782303 1507.790039 112.087852 3483.75 116.070747 5646.02002 118.065666 1420.27002 144.044388 10964.660156 162.05484 2563.25 188.034225 54061.910156 188.164124 1851.810059 216.065292 39138.53125 222.253082 1533.530029 234.076111 9232.570312 240.15979 1651.680054 258.086487 1256.819946 258.11203 28926.859375 296.229523 1700.689941 306.160858 1596.030029 349.199341 1592.300049 349.233459 7231.27002 349.315125 8121.259766 357.290619 1409.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016278881 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_229.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278881 SCANS=4068 52.227409 1358.349976 55.05518 16826.720703 57.068249 2466.159912 57.070801 37188.691406 59.04987 3417.669922 61.355942 1340.02002 69.070663 2433.340088 70.062302 3252.540039 70.065933 53333.449219 70.069733 2722.600098 71.069344 10613.200195 74.051247 1330.890015 79.456017 1692.619995 81.070503 4658.339844 83.086151 18946.210938 92.553612 3588.199951 95.086052 4682.870117 96.088562 1527.25 98.097153 1478.719971 98.984612 18658.689453 101.096497 37283.921875 109.101372 2580.179932 110.125351 1790.430054 116.0709 147375.859375 117.074371 39571.820312 119.086243 1705.829956 121.101357 2877.090088 123.080673 1595.290039 124.999863 7604.25 135.116287 1758.849976 142.122452 3766.439941 143.0103 21380.740234 144.080765 37121.589844 149.023529 3398.97998 161.107941 1777.97998 191.341736 1600.76001 199.072952 109397.773438 225.088043 2679.149902 243.099045 3061.850098 299.161682 24276.900391 329.348572 2296.5 335.314606 3231.110107 381.319122 68844.203125 399.150299 2813.409912 399.202698 2094.209961 399.252075 3271.25 399.429382 55182.039062 406.247314 1765.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016278883 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_229.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278883 SCANS=4069 52.227409 1358.349976 55.05518 16826.720703 57.068249 2466.159912 57.070801 37188.691406 59.04987 3417.669922 61.355942 1340.02002 69.070663 2433.340088 70.062302 3252.540039 70.065933 53333.449219 70.069733 2722.600098 71.069344 10613.200195 74.051247 1330.890015 79.456017 1692.619995 81.070503 4658.339844 83.086151 18946.210938 92.553612 3588.199951 95.086052 4682.870117 96.088562 1527.25 98.097153 1478.719971 98.984612 18658.689453 101.096497 37283.921875 109.101372 2580.179932 110.125351 1790.430054 116.0709 147375.859375 117.074371 39571.820312 119.086243 1705.829956 121.101357 2877.090088 123.080673 1595.290039 124.999863 7604.25 135.116287 1758.849976 142.122452 3766.439941 143.0103 21380.740234 144.080765 37121.589844 149.023529 3398.97998 161.107941 1777.97998 191.341736 1600.76001 199.072952 109397.773438 225.088043 2679.149902 243.099045 3061.850098 299.161682 24276.900391 329.348572 2296.5 335.314606 3231.110107 381.319122 68844.203125 399.150299 2813.409912 399.202698 2094.209961 399.252075 3271.25 399.429382 55182.039062 406.247314 1765.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016278885 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-aspartic acid (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(2)15(22)18-12(8-11-6-4-3-5-7-11)16(23)19-13(17(24)25)9-14(20)21/h3-7,12-13H,1,8-9H2,2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=OAXIEKPMLOQGSX-STQMWFEESA-N PUBMED=AP_229.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278885 SCANS=4070 51.694 1203.180054 59.362019 1170.949951 60.84494 1313.930054 61.03957 1470.819946 69.034264 3426.149902 76.04023 1791.569946 95.060822 6871.580078 97.335052 1357.880005 99.044243 2533.439941 104.070976 2608.25 111.782303 1507.790039 112.087852 3483.75 116.070747 5646.02002 118.065666 1420.27002 144.044388 10964.660156 162.05484 2563.25 188.034225 54061.910156 188.164124 1851.810059 216.065292 39138.53125 222.253082 1533.530029 234.076111 9232.570312 240.15979 1651.680054 258.086487 1256.819946 258.11203 28926.859375 296.229523 1700.689941 306.160858 1596.030029 349.199341 1592.300049 349.233459 7231.27002 349.315125 8121.259766 357.290619 1409.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016278887 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_229.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278887 SCANS=4071 50.016319 2025.72998 51.02179 1974.579956 51.024059 5374.439941 53.039551 2854.879883 57.167061 1840.099976 60.12627 1702.660034 62.598598 2421.199951 74.097252 3950.449951 77.039673 10164.780273 79.054832 20690.429688 91.054672 27798.929688 92.547081 4299.959961 93.070457 42090.570312 95.049606 14901.580078 103.054657 242512.984375 105.045052 5331.589844 105.069656 2436.560059 107.049561 82563.3125 118.065063 4302.390137 119.073387 4883.189941 120.081047 5649853.0 121.065117 7535.830078 131.049194 181444.8125 148.07547 6498.080078 149.059753 158288.265625 166.086258 3183439.25 167.069412 4378.129883 245.733841 2300.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016278889 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_229.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278889 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278889 SCANS=4072 56.600342 1122.540039 57.036121 1251.76001 63.336948 1549.849976 72.436859 1424.170044 120.081192 2945.679932 166.086212 1912.530029 173.543365 1527.910034 188.068268 87234.09375 288.187103 1530.079956 296.882843 1542.98999 363.179291 1421.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016278890 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_229.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278890 SCANS=4073 51.76239 1062.199951 63.822842 1137.22998 65.140617 1124.5 68.351936 1415.01001 70.065918 71970.953125 90.05558 6823.22998 91.059227 1251.599976 112.129311 1332.329956 116.070938 314016.65625 118.086639 1425.869995 122.027519 2884.919922 151.983871 2125.649902 159.283432 1280.030029 172.042206 1474.900024 228.159134 1761.089966 252.274261 1464.199951 273.162994 1944.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278893 PEPMASS=304.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H25N3O5/c1-8(17)7-11(18)16-10(5-3-4-6-14)12(19)15-9(2)13(20)21/h8-10,17H,3-7,14H2,1-2H3,(H,15,19)(H,16,18)(H,20,21)/t8?,9-,10-/m0/s1 INCHIAUX=DEMWCPYVHSMWMV-AGROOBSYSA-N PUBMED=AP_229.mzML:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278893 SCANS=4074 56.05027 2695.110107 62.35162 1260.380005 68.623627 1157.439941 70.247849 1248.459961 72.04528 7722.129883 78.016747 1268.5 80.25042 1240.599976 84.044777 3701.159912 88.039902 8391.019531 102.055397 9770.200195 115.086906 70003.820312 116.070908 19467.490234 122.854027 1586.26001 129.102371 4652.839844 130.086212 7745.279785 132.355286 1316.869995 141.065918 7053.459961 143.11795 5746.580078 144.101929 18006.689453 148.031296 1379.390015 159.063171 2817.570068 159.076385 50955.421875 178.957291 1354.650024 185.546249 1405.0 187.107697 93894.773438 201.123611 3024.030029 209.634644 1331.670044 233.149002 6988.470215 267.910339 1414.670044 269.096466 1750.290039 281.167877 1405.920044 285.107819 1453.349976 298.220917 1512.569946 329.215088 1632.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016278894 PEPMASS=343.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-histidine (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-9(2)14(21)19-5-3-4-12(19)13(20)18-11(15(22)23)6-10-7-16-8-17-10/h7-8,11-12H,1,3-6H2,2H3,(H,16,17)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=QUOBJJDLNVLGHU-RYUDHWBXSA-N PUBMED=AP_229.mzML:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278894 SCANS=4075 50.768978 1321.0 52.692692 1354.329956 52.75177 1284.890015 65.826073 1206.599976 82.410507 1254.349976 87.044693 2400.929932 108.051224 1371.650024 113.059967 6924.509766 131.069946 4346.600098 134.881714 1535.290039 140.677979 1355.050049 142.235901 1664.099976 149.5811 1644.040039 213.07338 16811.119141 231.956665 1726.949951 239.088913 10746.860352 255.404648 1592.119995 271.676117 1547.5 343.135864 45962.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016278896 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278896 SCANS=4076 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278898 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278898 SCANS=4077 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278900 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h4-10,12,14H,3,11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=ZUNTTZVJIPFOOD-USZOJTKQSA-N PUBMED=AP_229.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278900 SCANS=4078 56.013851 1157.25 56.050461 1488.589966 74.374908 1301.089966 77.613861 1544.170044 84.081291 11391.419922 86.097076 29195.580078 91.054878 3816.449951 93.070557 8495.349609 95.049583 1988.660034 98.096863 18279.890625 103.054642 6527.939941 103.123444 11956.610352 108.289963 1478.329956 111.40448 1352.359985 112.112534 1772.380005 115.123703 1698.430054 119.0494 2230.01001 121.065063 335801.96875 123.044022 3367.870117 136.07547 11270.450195 138.091339 83411.546875 139.724823 1520.280029 145.064774 2512.659912 146.059769 1546.25 160.064377 1567.810059 160.075607 8748.94043 162.091309 3335.139893 165.054153 8669.669922 167.105225 4300.209961 168.112991 2813.070068 172.075668 12504.839844 174.091568 2724.800049 182.081345 8640.339844 184.719971 1358.319946 188.071136 2021.709961 189.102478 6003.709961 200.070648 8900.549805 217.097229 4894.490234 246.160568 6003.290039 274.154816 27046.779297 285.158264 1716.880005 289.874054 1669.920044 301.19928 1777.589966 302.18573 24942.849609 319.153625 3867.98999 319.212769 31009.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016278903 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278903 SCANS=4079 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278905 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278905 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278905 SCANS=4080 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278906 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278906 SCANS=4081 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278908 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278908 SCANS=4082 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278910 PEPMASS=304.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H25N3O5/c1-9(16-11(17)6-8-21-2)12(18)15-7-4-3-5-10(14)13(19)20/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=RNMZWZOEESPSGQ-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278910 SCANS=4083 56.05027 2695.110107 62.35162 1260.380005 68.623627 1157.439941 70.247849 1248.459961 72.04528 7722.129883 78.016747 1268.5 80.25042 1240.599976 84.044777 3701.159912 88.039902 8391.019531 102.055397 9770.200195 115.086906 70003.820312 116.070908 19467.490234 122.854027 1586.26001 129.102371 4652.839844 130.086212 7745.279785 132.355286 1316.869995 141.065918 7053.459961 143.11795 5746.580078 144.101929 18006.689453 148.031296 1379.390015 159.063171 2817.570068 159.076385 50955.421875 178.957291 1354.650024 185.546249 1405.0 187.107697 93894.773438 201.123611 3024.030029 209.634644 1331.670044 233.149002 6988.470215 267.910339 1414.670044 269.096466 1750.290039 281.167877 1405.920044 285.107819 1453.349976 298.220917 1512.569946 329.215088 1632.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016278912 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)18-12(3)16(21)19-14(17(22)23)10-13-8-6-5-7-9-13/h4-9,12,14H,10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=HNBHWENQHMZTSZ-LMXVOCTKSA-N PUBMED=AP_229.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278912 SCANS=4084 56.013851 1157.25 56.050461 1488.589966 74.374908 1301.089966 77.613861 1544.170044 84.081291 11391.419922 86.097076 29195.580078 91.054878 3816.449951 93.070557 8495.349609 95.049583 1988.660034 98.096863 18279.890625 103.054642 6527.939941 103.123444 11956.610352 108.289963 1478.329956 111.40448 1352.359985 112.112534 1772.380005 115.123703 1698.430054 119.0494 2230.01001 121.065063 335801.96875 123.044022 3367.870117 136.07547 11270.450195 138.091339 83411.546875 139.724823 1520.280029 145.064774 2512.659912 146.059769 1546.25 160.064377 1567.810059 160.075607 8748.94043 162.091309 3335.139893 165.054153 8669.669922 167.105225 4300.209961 168.112991 2813.070068 172.075668 12504.839844 174.091568 2724.800049 182.081345 8640.339844 184.719971 1358.319946 188.071136 2021.709961 189.102478 6003.709961 200.070648 8900.549805 217.097229 4894.490234 246.160568 6003.290039 274.154816 27046.779297 285.158264 1716.880005 289.874054 1669.920044 301.19928 1777.589966 302.18573 24942.849609 319.153625 3867.98999 319.212769 31009.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016278915 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_229.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278915 SCANS=4085 55.055099 8180.77002 58.62904 1203.73999 64.058922 1242.650024 69.070427 1642.589966 74.422523 1228.550049 83.04509 2083.030029 83.049782 33660.339844 83.544281 1407.900024 86.097 6793.319824 116.338448 1624.609985 120.995567 13270.599609 122.027283 7681.27002 138.099792 1510.530029 144.080414 4999.899902 151.528915 1896.599976 152.070511 4759.52002 153.999023 2206.370117 156.047424 3983.01001 170.081268 1954.22998 195.025406 2146.030029 202.053131 90859.429688 204.069229 8365.049805 238.097305 17840.990234 272.809509 1521.619995 323.071472 2170.790039 323.186737 7297.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016278917 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_229.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278917 SCANS=4086 53.254219 1239.449951 56.0504 63628.570312 61.0084 2514.149902 61.011509 35088.480469 74.024483 4645.290039 74.060783 6781.879883 84.045174 4296.529785 84.081429 3598.310059 85.029053 3698.100098 86.096977 5788.009766 87.026932 12988.980469 94.619118 1457.859985 102.048859 3312.439941 102.055397 49958.300781 104.053284 283188.09375 105.037468 1781.290039 112.03968 1782.540039 112.880966 1637.069946 118.439194 1619.599976 133.03183 330594.4375 138.102692 2975.01001 140.034271 4522.660156 150.058334 617600.0 152.101578 21926.919922 158.044785 6987.22998 158.55748 1787.76001 168.058975 8090.160156 186.069077 6321.430176 302.252228 1656.640015 307.164917 1795.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016278919 PEPMASS=376.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-arginine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5S/c1-8(20)11(21)18-10(5-7-25-2)12(22)19-14(16)17-6-3-4-9(15)13(23)24/h9-10H,3-7,15H2,1-2H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10+/m0/s1 INCHIAUX=YUDRWNPUGXFIMK-VHSXEESVSA-N PUBMED=AP_229.mzML:scan:2969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278919 SCANS=4087 53.385979 1388.050049 53.774448 1584.119995 57.034241 1494.849976 59.9716 1627.420044 65.03923 2001.780029 67.054779 1930.900024 71.086098 4386.069824 74.283348 1479.869995 79.054863 3222.639893 83.577873 1447.800049 88.107857 2201.620117 88.112717 26726.900391 89.039207 12700.549805 92.049873 4713.160156 95.049812 2729.780029 95.060867 33481.46875 95.085007 1550.439941 97.065247 1801.439941 99.080803 2043.109985 107.049896 2002.130005 107.085213 2610.350098 108.0448 5293.799805 109.101044 1837.109985 109.805107 1537.560059 112.087334 25170.660156 116.049858 5918.040039 117.070183 3283.959961 118.06517 2981.350098 121.06485 2603.580078 124.111992 6180.560059 130.065536 2225.459961 131.036392 2572.340088 132.044266 3359.5 132.081421 1755.699951 134.059921 6557.319824 135.080688 2355.169922 138.091492 1956.089966 143.072723 3892.360107 144.044449 711325.5 144.080811 120615.148438 149.047455 8521.429688 156.138535 2791.649902 159.079727 3027.909912 159.091675 3784.26001 161.095261 2023.660034 162.054916 4856.279785 169.076279 4310.160156 170.060745 2547.530029 170.117249 16037.799805 184.133545 2995.860107 185.136337 2283.830078 187.086456 22159.070312 188.034241 78718.8125 189.038223 3119.840088 190.272095 2165.189941 196.07608 3814.459961 199.088058 1819.680054 213.066101 6204.470215 215.118027 2543.189941 216.065765 26623.060547 217.068802 2021.189941 231.077774 2495.459961 240.19606 6225.029785 241.76506 1875.969971 251.125809 8656.030273 252.128601 15259.05957 261.161133 5639.339844 268.463623 2029.130005 269.107635 2098.600098 270.112579 3497.449951 271.173462 2155.139893 272.094269 5791.490234 287.118134 9780.379883 289.178955 8859.919922 290.180176 20182.619141 312.122223 3265.939941 330.127319 3975.909912 335.209808 19122.900391 358.276947 3346.399902 358.316833 2246.870117 376.218811 64783.101562 376.331604 35627.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016278921 PEPMASS=376.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-arginine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5S/c1-8(20)11(21)18-10(5-7-25-2)12(22)19-14(16)17-6-3-4-9(15)13(23)24/h9-10H,3-7,15H2,1-2H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10-/m0/s1 INCHIAUX=YUDRWNPUGXFIMK-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:2969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278921 SCANS=4088 53.385979 1388.050049 53.774448 1584.119995 57.034241 1494.849976 59.9716 1627.420044 65.03923 2001.780029 67.054779 1930.900024 71.086098 4386.069824 74.283348 1479.869995 79.054863 3222.639893 83.577873 1447.800049 88.107857 2201.620117 88.112717 26726.900391 89.039207 12700.549805 92.049873 4713.160156 95.049812 2729.780029 95.060867 33481.46875 95.085007 1550.439941 97.065247 1801.439941 99.080803 2043.109985 107.049896 2002.130005 107.085213 2610.350098 108.0448 5293.799805 109.101044 1837.109985 109.805107 1537.560059 112.087334 25170.660156 116.049858 5918.040039 117.070183 3283.959961 118.06517 2981.350098 121.06485 2603.580078 124.111992 6180.560059 130.065536 2225.459961 131.036392 2572.340088 132.044266 3359.5 132.081421 1755.699951 134.059921 6557.319824 135.080688 2355.169922 138.091492 1956.089966 143.072723 3892.360107 144.044449 711325.5 144.080811 120615.148438 149.047455 8521.429688 156.138535 2791.649902 159.079727 3027.909912 159.091675 3784.26001 161.095261 2023.660034 162.054916 4856.279785 169.076279 4310.160156 170.060745 2547.530029 170.117249 16037.799805 184.133545 2995.860107 185.136337 2283.830078 187.086456 22159.070312 188.034241 78718.8125 189.038223 3119.840088 190.272095 2165.189941 196.07608 3814.459961 199.088058 1819.680054 213.066101 6204.470215 215.118027 2543.189941 216.065765 26623.060547 217.068802 2021.189941 231.077774 2495.459961 240.19606 6225.029785 241.76506 1875.969971 251.125809 8656.030273 252.128601 15259.05957 261.161133 5639.339844 268.463623 2029.130005 269.107635 2098.600098 270.112579 3497.449951 271.173462 2155.139893 272.094269 5791.490234 287.118134 9780.379883 289.178955 8859.919922 290.180176 20182.619141 312.122223 3265.939941 330.127319 3975.909912 335.209808 19122.900391 358.276947 3346.399902 358.316833 2246.870117 376.218811 64783.101562 376.331604 35627.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016278922 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_229.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278922 SCANS=4089 50.020901 1424.76001 52.720661 1216.52002 53.69791 1289.349976 74.006668 18427.820312 76.124359 1390.719971 86.097054 52450.0 91.054832 21827.169922 92.016899 9024.870117 95.04953 9982.740234 105.978394 3697.669922 107.049461 3490.280029 110.228691 1445.680054 117.995697 1714.310059 119.049438 50387.75 120.011642 29238.509766 121.064888 2903.959961 122.027008 4444.850098 122.924049 1509.170044 123.044243 81887.25 130.005936 1486.959961 131.993912 4694.069824 132.10202 56684.570312 136.075745 266667.65625 141.997894 1915.02002 143.655304 1651.27002 143.974838 1514.72998 144.013519 4635.790039 144.997391 1662.969971 145.990326 2204.699951 146.026901 1832.650024 147.032516 2404.820068 147.044098 39873.449219 148.006256 1943.25 148.042511 10074.349609 151.982574 1815.189941 159.076157 2039.800049 159.952377 2412.189941 164.001495 23440.109375 164.037491 4909.549805 165.054642 237050.5 173.402557 1556.650024 177.962967 4305.509766 177.998917 16329.730469 182.081192 237948.984375 192.032578 61423.660156 194.048111 12930.389648 205.993958 4288.419922 267.010681 4552.77002 267.046143 4114.330078 268.263153 7746.470215 303.661743 1767.150024 305.959351 1597.800049 313.051727 3882.570068 313.320587 3714.25 328.43396 1494.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016278924 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_229.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278924 SCANS=4090 50.016319 2025.72998 51.02179 1974.579956 51.024059 5374.439941 53.039551 2854.879883 57.167061 1840.099976 60.12627 1702.660034 62.598598 2421.199951 74.097252 3950.449951 77.039673 10164.780273 79.054832 20690.429688 91.054672 27798.929688 92.547081 4299.959961 93.070457 42090.570312 95.049606 14901.580078 103.054657 242512.984375 105.045052 5331.589844 105.069656 2436.560059 107.049561 82563.3125 118.065063 4302.390137 119.073387 4883.189941 120.081047 5649853.0 121.065117 7535.830078 131.049194 181444.8125 148.07547 6498.080078 149.059753 158288.265625 166.086258 3183439.25 167.069412 4378.129883 245.733841 2300.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016278926 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_229.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278926 SCANS=4091 56.600342 1122.540039 57.036121 1251.76001 63.336948 1549.849976 72.436859 1424.170044 120.081192 2945.679932 166.086212 1912.530029 173.543365 1527.910034 188.068268 87234.09375 288.187103 1530.079956 296.882843 1542.98999 363.179291 1421.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016278928 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_229.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278928 SCANS=4092 55.055099 8180.77002 58.62904 1203.73999 64.058922 1242.650024 69.070427 1642.589966 74.422523 1228.550049 83.04509 2083.030029 83.049782 33660.339844 83.544281 1407.900024 86.097 6793.319824 116.338448 1624.609985 120.995567 13270.599609 122.027283 7681.27002 138.099792 1510.530029 144.080414 4999.899902 151.528915 1896.599976 152.070511 4759.52002 153.999023 2206.370117 156.047424 3983.01001 170.081268 1954.22998 195.025406 2146.030029 202.053131 90859.429688 204.069229 8365.049805 238.097305 17840.990234 272.809509 1521.619995 323.071472 2170.790039 323.186737 7297.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016278931 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_229.mzML:scan:1874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278931 SCANS=4093 50.85548 1136.449951 52.189968 1193.579956 53.49715 1176.829956 53.77779 987.98999 58.22192 1320.810059 62.239208 1190.97998 88.6959 1375.540039 89.039551 2827.409912 92.547691 1642.75 103.237793 1354.849976 111.250664 1389.619995 116.050018 4509.330078 123.580551 1375.48999 128.953262 2089.419922 130.95546 1557.910034 134.060074 3512.080078 144.044495 44317.941406 162.055435 6543.450195 177.255524 1486.849976 186.091873 2168.919922 188.03418 153125.78125 213.296417 1682.77002 216.065414 51391.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016278932 PEPMASS=304.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H25N3O5/c1-8(17)7-11(18)15-6-4-3-5-10(14)12(19)16-9(2)13(20)21/h8-10,17H,3-7,14H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t8?,9-,10-/m0/s1 INCHIAUX=JPPQNGDFMSRACW-AGROOBSYSA-N PUBMED=AP_229.mzML:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278932 SCANS=4094 56.05027 2695.110107 62.35162 1260.380005 68.623627 1157.439941 70.247849 1248.459961 72.04528 7722.129883 78.016747 1268.5 80.25042 1240.599976 84.044777 3701.159912 88.039902 8391.019531 102.055397 9770.200195 115.086906 70003.820312 116.070908 19467.490234 122.854027 1586.26001 129.102371 4652.839844 130.086212 7745.279785 132.355286 1316.869995 141.065918 7053.459961 143.11795 5746.580078 144.101929 18006.689453 148.031296 1379.390015 159.063171 2817.570068 159.076385 50955.421875 178.957291 1354.650024 185.546249 1405.0 187.107697 93894.773438 201.123611 3024.030029 209.634644 1331.670044 233.149002 6988.470215 267.910339 1414.670044 269.096466 1750.290039 281.167877 1405.920044 285.107819 1453.349976 298.220917 1512.569946 329.215088 1632.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016278934 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278934 SCANS=4095 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278936 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278936 SCANS=4096 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278939 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278939 SCANS=4097 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278941 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278941 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278941 SCANS=4098 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278943 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278943 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278943 SCANS=4099 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278945 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278945 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278945 SCANS=4100 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278946 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_229.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278946 SCANS=4101 52.227409 1358.349976 55.05518 16826.720703 57.068249 2466.159912 57.070801 37188.691406 59.04987 3417.669922 61.355942 1340.02002 69.070663 2433.340088 70.062302 3252.540039 70.065933 53333.449219 70.069733 2722.600098 71.069344 10613.200195 74.051247 1330.890015 79.456017 1692.619995 81.070503 4658.339844 83.086151 18946.210938 92.553612 3588.199951 95.086052 4682.870117 96.088562 1527.25 98.097153 1478.719971 98.984612 18658.689453 101.096497 37283.921875 109.101372 2580.179932 110.125351 1790.430054 116.0709 147375.859375 117.074371 39571.820312 119.086243 1705.829956 121.101357 2877.090088 123.080673 1595.290039 124.999863 7604.25 135.116287 1758.849976 142.122452 3766.439941 143.0103 21380.740234 144.080765 37121.589844 149.023529 3398.97998 161.107941 1777.97998 191.341736 1600.76001 199.072952 109397.773438 225.088043 2679.149902 243.099045 3061.850098 299.161682 24276.900391 329.348572 2296.5 335.314606 3231.110107 381.319122 68844.203125 399.150299 2813.409912 399.202698 2094.209961 399.252075 3271.25 399.429382 55182.039062 406.247314 1765.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016278948 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_229.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278948 SCANS=4102 56.67165 1737.900024 62.119011 1733.790039 62.22282 1499.859985 71.086288 158857.765625 73.029137 13040.389648 74.006622 21796.189453 74.024368 39043.761719 74.990547 2727.590088 76.022087 4411.72998 78.703659 1904.170044 88.03997 4363.049805 92.016808 6717.200195 93.010933 2108.449951 97.065262 3162.280029 98.097076 2365.090088 99.080902 51831.238281 102.985077 10306.610352 105.000771 3299.73999 105.797729 1915.900024 105.824623 1851.27002 107.994057 2421.959961 114.892288 1840.319946 116.107437 3824.939941 120.011574 96739.109375 120.995613 132600.0 122.027191 145338.8125 124.11219 39530.679688 129.367065 2025.180054 131.993561 7012.689941 136.972473 11982.860352 140.106857 4744.97998 145.019547 2104.47998 151.983398 199957.640625 153.999069 60508.910156 168.101852 42443.011719 172.078964 51280.519531 177.998856 31989.960938 186.112366 31122.550781 195.025558 45549.449219 218.084412 1055082.25 220.09996 100756.46875 223.019211 2319.580078 224.004578 2291.429932 241.030823 345814.125 293.098358 15320.339844 307.068359 2094.040039 339.104126 39967.960938 339.178253 6178.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016278950 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-phenylalanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(2)15(22)18-12(9-14(20)21)16(23)19-13(17(24)25)8-11-6-4-3-5-7-11/h3-7,12-13H,1,8-9H2,2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/p-1/t12-,13-/m0/s1 INCHIAUX=HKONFFLPDNQLBT-STQMWFEESA-M PUBMED=AP_229.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278950 SCANS=4103 51.694 1203.180054 59.362019 1170.949951 60.84494 1313.930054 61.03957 1470.819946 69.034264 3426.149902 76.04023 1791.569946 95.060822 6871.580078 97.335052 1357.880005 99.044243 2533.439941 104.070976 2608.25 111.782303 1507.790039 112.087852 3483.75 116.070747 5646.02002 118.065666 1420.27002 144.044388 10964.660156 162.05484 2563.25 188.034225 54061.910156 188.164124 1851.810059 216.065292 39138.53125 222.253082 1533.530029 234.076111 9232.570312 240.15979 1651.680054 258.086487 1256.819946 258.11203 28926.859375 296.229523 1700.689941 306.160858 1596.030029 349.199341 1592.300049 349.233459 7231.27002 349.315125 8121.259766 357.290619 1409.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016278952 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-2-5-12(17)15-8-3-6-10(15)13(18)16-9-4-7-11(16)14(19)20/h10-11H,3-4,6-9H2,1H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=DWGJAGFKEFELET-QWRGUYRKSA-N PUBMED=AP_229.mzML:scan:1770 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278952 SCANS=4104 53.115479 1121.880005 55.018791 3295.429932 66.207848 1540.650024 69.033897 1401.030029 80.948418 2281.870117 104.17865 1321.540039 120.04435 3384.909912 120.080872 2721.370117 121.242058 1558.719971 130.064774 2427.090088 132.043808 3578.540039 132.080612 2104.219971 142.064926 3212.080078 144.081055 8930.129883 145.083984 13776.459961 146.023605 41058.328125 146.059937 10131.570312 149.023529 3782.080078 156.044235 7610.259766 160.075577 5663.600098 162.05484 34457.601562 164.929733 2209.550049 170.059677 9968.320312 173.525482 1597.0 174.054932 406411.40625 180.341782 1505.890015 188.057587 1747.170044 188.070526 71746.289062 216.065384 115684.8125 234.07547 3323.51001 262.10675 14565.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016278954 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=HKHPAOIGKMRMDN-JSGCOSHPSA-N PUBMED=AP_229.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278954 SCANS=4105 56.013851 1157.25 56.050461 1488.589966 74.374908 1301.089966 77.613861 1544.170044 84.081291 11391.419922 86.097076 29195.580078 91.054878 3816.449951 93.070557 8495.349609 95.049583 1988.660034 98.096863 18279.890625 103.054642 6527.939941 103.123444 11956.610352 108.289963 1478.329956 111.40448 1352.359985 112.112534 1772.380005 115.123703 1698.430054 119.0494 2230.01001 121.065063 335801.96875 123.044022 3367.870117 136.07547 11270.450195 138.091339 83411.546875 139.724823 1520.280029 145.064774 2512.659912 146.059769 1546.25 160.064377 1567.810059 160.075607 8748.94043 162.091309 3335.139893 165.054153 8669.669922 167.105225 4300.209961 168.112991 2813.070068 172.075668 12504.839844 174.091568 2724.800049 182.081345 8640.339844 184.719971 1358.319946 188.071136 2021.709961 189.102478 6003.709961 200.070648 8900.549805 217.097229 4894.490234 246.160568 6003.290039 274.154816 27046.779297 285.158264 1716.880005 289.874054 1669.920044 301.19928 1777.589966 302.18573 24942.849609 319.153625 3867.98999 319.212769 31009.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016278956 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278956 SCANS=4106 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278959 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278959 SCANS=4107 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278961 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278961 SCANS=4108 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278963 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278963 SCANS=4109 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278965 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_229.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278965 SCANS=4110 52.227409 1358.349976 55.05518 16826.720703 57.068249 2466.159912 57.070801 37188.691406 59.04987 3417.669922 61.355942 1340.02002 69.070663 2433.340088 70.062302 3252.540039 70.065933 53333.449219 70.069733 2722.600098 71.069344 10613.200195 74.051247 1330.890015 79.456017 1692.619995 81.070503 4658.339844 83.086151 18946.210938 92.553612 3588.199951 95.086052 4682.870117 96.088562 1527.25 98.097153 1478.719971 98.984612 18658.689453 101.096497 37283.921875 109.101372 2580.179932 110.125351 1790.430054 116.0709 147375.859375 117.074371 39571.820312 119.086243 1705.829956 121.101357 2877.090088 123.080673 1595.290039 124.999863 7604.25 135.116287 1758.849976 142.122452 3766.439941 143.0103 21380.740234 144.080765 37121.589844 149.023529 3398.97998 161.107941 1777.97998 191.341736 1600.76001 199.072952 109397.773438 225.088043 2679.149902 243.099045 3061.850098 299.161682 24276.900391 329.348572 2296.5 335.314606 3231.110107 381.319122 68844.203125 399.150299 2813.409912 399.202698 2094.209961 399.252075 3271.25 399.429382 55182.039062 406.247314 1765.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016278967 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_229.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278967 SCANS=4111 50.020901 1424.76001 52.720661 1216.52002 53.69791 1289.349976 74.006668 18427.820312 76.124359 1390.719971 86.097054 52450.0 91.054832 21827.169922 92.016899 9024.870117 95.04953 9982.740234 105.978394 3697.669922 107.049461 3490.280029 110.228691 1445.680054 117.995697 1714.310059 119.049438 50387.75 120.011642 29238.509766 121.064888 2903.959961 122.027008 4444.850098 122.924049 1509.170044 123.044243 81887.25 130.005936 1486.959961 131.993912 4694.069824 132.10202 56684.570312 136.075745 266667.65625 141.997894 1915.02002 143.655304 1651.27002 143.974838 1514.72998 144.013519 4635.790039 144.997391 1662.969971 145.990326 2204.699951 146.026901 1832.650024 147.032516 2404.820068 147.044098 39873.449219 148.006256 1943.25 148.042511 10074.349609 151.982574 1815.189941 159.076157 2039.800049 159.952377 2412.189941 164.001495 23440.109375 164.037491 4909.549805 165.054642 237050.5 173.402557 1556.650024 177.962967 4305.509766 177.998917 16329.730469 182.081192 237948.984375 192.032578 61423.660156 194.048111 12930.389648 205.993958 4288.419922 267.010681 4552.77002 267.046143 4114.330078 268.263153 7746.470215 303.661743 1767.150024 305.959351 1597.800049 313.051727 3882.570068 313.320587 3714.25 328.43396 1494.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016278969 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_229.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278969 SCANS=4112 55.01889 1509.410034 57.020359 1440.849976 75.351128 1528.130005 84.081337 11043.959961 86.097038 14788.69043 91.054787 50329.988281 95.049606 24188.939453 96.298431 1734.719971 98.105881 1727.459961 101.492798 1650.900024 103.054626 2986.919922 105.044647 2023.050049 107.049698 4873.339844 116.335457 1600.579956 118.065536 4459.580078 119.049431 121332.4375 121.065086 7892.359863 123.044273 171616.09375 123.947777 1684.180054 132.102264 2939.98999 132.328171 1859.400024 136.075745 599476.375 147.044083 89475.773438 147.112946 2243.77002 149.023499 2249.330078 158.026505 3115.080078 160.075241 2192.080078 165.054672 505426.53125 172.075684 7156.990234 173.140869 1766.469971 176.03688 3249.620117 182.081207 495827.15625 186.021591 5117.939941 187.086304 2332.219971 188.037094 5213.290039 189.103149 2496.949951 200.070938 2761.169922 204.032013 7683.810059 209.402328 1950.689941 217.099045 1752.780029 232.026794 3697.560059 289.121948 10306.75 299.104004 4080.5 317.115417 30074.119141 346.175049 6465.649902 363.200958 6776.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016278970 PEPMASS=311.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-proline_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H22N2O5/c1-10(18)6-7-13(19)16-8-2-4-11(16)14(20)17-9-3-5-12(17)15(21)22/h11-12H,2-9H2,1H3,(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VIUOFHJNLOODQY-RYUDHWBXSA-N PUBMED=AP_229.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278970 SCANS=4113 55.018829 1571.02002 56.141979 1135.619995 64.116577 1325.949951 68.336899 1555.530029 79.648949 1356.209961 81.049713 1254.22998 135.044128 21063.880859 146.023575 14996.830078 146.059677 4275.439941 146.071854 1871.660034 156.04451 2943.98999 160.075821 2318.48999 161.096085 23181.710938 162.055084 18524.589844 170.060196 5464.319824 174.054916 212647.828125 177.056152 1842.22998 177.074661 1590.449951 181.583984 1517.26001 188.070709 37965.570312 216.065369 81673.726562 234.075226 4214.359863 260.322906 1529.869995 262.107147 31712.210938 311.164917 10190.929688 311.219177 2255.860107 325.839752 1706.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016278972 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_229.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278972 SCANS=4114 55.01889 1509.410034 57.020359 1440.849976 75.351128 1528.130005 84.081337 11043.959961 86.097038 14788.69043 91.054787 50329.988281 95.049606 24188.939453 96.298431 1734.719971 98.105881 1727.459961 101.492798 1650.900024 103.054626 2986.919922 105.044647 2023.050049 107.049698 4873.339844 116.335457 1600.579956 118.065536 4459.580078 119.049431 121332.4375 121.065086 7892.359863 123.044273 171616.09375 123.947777 1684.180054 132.102264 2939.98999 132.328171 1859.400024 136.075745 599476.375 147.044083 89475.773438 147.112946 2243.77002 149.023499 2249.330078 158.026505 3115.080078 160.075241 2192.080078 165.054672 505426.53125 172.075684 7156.990234 173.140869 1766.469971 176.03688 3249.620117 182.081207 495827.15625 186.021591 5117.939941 187.086304 2332.219971 188.037094 5213.290039 189.103149 2496.949951 200.070938 2761.169922 204.032013 7683.810059 209.402328 1950.689941 217.099045 1752.780029 232.026794 3697.560059 289.121948 10306.75 299.104004 4080.5 317.115417 30074.119141 346.175049 6465.649902 363.200958 6776.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016278974 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_229.mzML:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278974 SCANS=4115 63.956211 1338.459961 73.111969 1393.98999 75.937698 1532.22998 86.097076 1919.089966 88.781479 1193.76001 91.05497 7725.410156 92.548027 1497.890015 93.070412 15051.099609 95.049759 2712.679932 103.054863 11518.339844 108.871109 1502.47998 113.455727 1563.839966 121.065041 287090.8125 130.798492 1560.51001 138.723938 1647.469971 141.094345 1459.459961 146.05983 4884.279785 149.096146 12221.919922 158.172623 1596.219971 164.070511 128089.109375 165.054749 5871.02002 169.051224 1647.72998 177.615372 1694.439941 179.428406 1543.550049 184.169693 2631.179932 192.101669 9154.700195 193.085892 35609.339844 198.185699 2559.47998 201.196884 3942.850098 202.866272 1749.119995 208.060211 23061.869141 226.071045 1873.040039 236.091599 207799.53125 268.263947 2132.310059 282.133698 2596.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016278976 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_229.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278976 SCANS=4116 52.227409 1358.349976 55.05518 16826.720703 57.068249 2466.159912 57.070801 37188.691406 59.04987 3417.669922 61.355942 1340.02002 69.070663 2433.340088 70.062302 3252.540039 70.065933 53333.449219 70.069733 2722.600098 71.069344 10613.200195 74.051247 1330.890015 79.456017 1692.619995 81.070503 4658.339844 83.086151 18946.210938 92.553612 3588.199951 95.086052 4682.870117 96.088562 1527.25 98.097153 1478.719971 98.984612 18658.689453 101.096497 37283.921875 109.101372 2580.179932 110.125351 1790.430054 116.0709 147375.859375 117.074371 39571.820312 119.086243 1705.829956 121.101357 2877.090088 123.080673 1595.290039 124.999863 7604.25 135.116287 1758.849976 142.122452 3766.439941 143.0103 21380.740234 144.080765 37121.589844 149.023529 3398.97998 161.107941 1777.97998 191.341736 1600.76001 199.072952 109397.773438 225.088043 2679.149902 243.099045 3061.850098 299.161682 24276.900391 329.348572 2296.5 335.314606 3231.110107 381.319122 68844.203125 399.150299 2813.409912 399.202698 2094.209961 399.252075 3271.25 399.429382 55182.039062 406.247314 1765.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016278979 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_229.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278979 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278979 SCANS=4117 50.020901 1424.76001 52.720661 1216.52002 53.69791 1289.349976 74.006668 18427.820312 76.124359 1390.719971 86.097054 52450.0 91.054832 21827.169922 92.016899 9024.870117 95.04953 9982.740234 105.978394 3697.669922 107.049461 3490.280029 110.228691 1445.680054 117.995697 1714.310059 119.049438 50387.75 120.011642 29238.509766 121.064888 2903.959961 122.027008 4444.850098 122.924049 1509.170044 123.044243 81887.25 130.005936 1486.959961 131.993912 4694.069824 132.10202 56684.570312 136.075745 266667.65625 141.997894 1915.02002 143.655304 1651.27002 143.974838 1514.72998 144.013519 4635.790039 144.997391 1662.969971 145.990326 2204.699951 146.026901 1832.650024 147.032516 2404.820068 147.044098 39873.449219 148.006256 1943.25 148.042511 10074.349609 151.982574 1815.189941 159.076157 2039.800049 159.952377 2412.189941 164.001495 23440.109375 164.037491 4909.549805 165.054642 237050.5 173.402557 1556.650024 177.962967 4305.509766 177.998917 16329.730469 182.081192 237948.984375 192.032578 61423.660156 194.048111 12930.389648 205.993958 4288.419922 267.010681 4552.77002 267.046143 4114.330078 268.263153 7746.470215 303.661743 1767.150024 305.959351 1597.800049 313.051727 3882.570068 313.320587 3714.25 328.43396 1494.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016278981 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278981 SCANS=4118 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278983 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278983 SCANS=4119 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278985 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278985 SCANS=4120 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278987 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278987 SCANS=4121 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016278989 PEPMASS=304.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H25N3O5/c1-8(17)7-11(18)16-9(2)12(19)15-6-4-3-5-10(14)13(20)21/h8-10,17H,3-7,14H2,1-2H3,(H,15,19)(H,16,18)(H,20,21)/t8?,9-,10-/m0/s1 INCHIAUX=CXWGWLAWRZPSHK-AGROOBSYSA-N PUBMED=AP_229.mzML:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278989 SCANS=4122 56.05027 2695.110107 62.35162 1260.380005 68.623627 1157.439941 70.247849 1248.459961 72.04528 7722.129883 78.016747 1268.5 80.25042 1240.599976 84.044777 3701.159912 88.039902 8391.019531 102.055397 9770.200195 115.086906 70003.820312 116.070908 19467.490234 122.854027 1586.26001 129.102371 4652.839844 130.086212 7745.279785 132.355286 1316.869995 141.065918 7053.459961 143.11795 5746.580078 144.101929 18006.689453 148.031296 1379.390015 159.063171 2817.570068 159.076385 50955.421875 178.957291 1354.650024 185.546249 1405.0 187.107697 93894.773438 201.123611 3024.030029 209.634644 1331.670044 233.149002 6988.470215 267.910339 1414.670044 269.096466 1750.290039 281.167877 1405.920044 285.107819 1453.349976 298.220917 1512.569946 329.215088 1632.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016278990 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_229.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278990 SCANS=4123 55.01889 1509.410034 57.020359 1440.849976 75.351128 1528.130005 84.081337 11043.959961 86.097038 14788.69043 91.054787 50329.988281 95.049606 24188.939453 96.298431 1734.719971 98.105881 1727.459961 101.492798 1650.900024 103.054626 2986.919922 105.044647 2023.050049 107.049698 4873.339844 116.335457 1600.579956 118.065536 4459.580078 119.049431 121332.4375 121.065086 7892.359863 123.044273 171616.09375 123.947777 1684.180054 132.102264 2939.98999 132.328171 1859.400024 136.075745 599476.375 147.044083 89475.773438 147.112946 2243.77002 149.023499 2249.330078 158.026505 3115.080078 160.075241 2192.080078 165.054672 505426.53125 172.075684 7156.990234 173.140869 1766.469971 176.03688 3249.620117 182.081207 495827.15625 186.021591 5117.939941 187.086304 2332.219971 188.037094 5213.290039 189.103149 2496.949951 200.070938 2761.169922 204.032013 7683.810059 209.402328 1950.689941 217.099045 1752.780029 232.026794 3697.560059 289.121948 10306.75 299.104004 4080.5 317.115417 30074.119141 346.175049 6465.649902 363.200958 6776.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016278992 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_229.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278992 SCANS=4124 51.76239 1062.199951 63.822842 1137.22998 65.140617 1124.5 68.351936 1415.01001 70.065918 71970.953125 90.05558 6823.22998 91.059227 1251.599976 112.129311 1332.329956 116.070938 314016.65625 118.086639 1425.869995 122.027519 2884.919922 151.983871 2125.649902 159.283432 1280.030029 172.042206 1474.900024 228.159134 1761.089966 252.274261 1464.199951 273.162994 1944.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016278995 PEPMASS=376.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-arginine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](N)CCCN(C(=N)N)C(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C14H25N5O5S/c1-8(20)12(22)19(14(16)17)6-3-4-9(15)11(21)18-10(13(23)24)5-7-25-2/h9-10H,3-7,15H2,1-2H3,(H3,16,17)(H,18,21)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=DNFCXZRYSOBNTQ-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:2969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278995 SCANS=4125 53.385979 1388.050049 53.774448 1584.119995 57.034241 1494.849976 59.9716 1627.420044 65.03923 2001.780029 67.054779 1930.900024 71.086098 4386.069824 74.283348 1479.869995 79.054863 3222.639893 83.577873 1447.800049 88.107857 2201.620117 88.112717 26726.900391 89.039207 12700.549805 92.049873 4713.160156 95.049812 2729.780029 95.060867 33481.46875 95.085007 1550.439941 97.065247 1801.439941 99.080803 2043.109985 107.049896 2002.130005 107.085213 2610.350098 108.0448 5293.799805 109.101044 1837.109985 109.805107 1537.560059 112.087334 25170.660156 116.049858 5918.040039 117.070183 3283.959961 118.06517 2981.350098 121.06485 2603.580078 124.111992 6180.560059 130.065536 2225.459961 131.036392 2572.340088 132.044266 3359.5 132.081421 1755.699951 134.059921 6557.319824 135.080688 2355.169922 138.091492 1956.089966 143.072723 3892.360107 144.044449 711325.5 144.080811 120615.148438 149.047455 8521.429688 156.138535 2791.649902 159.079727 3027.909912 159.091675 3784.26001 161.095261 2023.660034 162.054916 4856.279785 169.076279 4310.160156 170.060745 2547.530029 170.117249 16037.799805 184.133545 2995.860107 185.136337 2283.830078 187.086456 22159.070312 188.034241 78718.8125 189.038223 3119.840088 190.272095 2165.189941 196.07608 3814.459961 199.088058 1819.680054 213.066101 6204.470215 215.118027 2543.189941 216.065765 26623.060547 217.068802 2021.189941 231.077774 2495.459961 240.19606 6225.029785 241.76506 1875.969971 251.125809 8656.030273 252.128601 15259.05957 261.161133 5639.339844 268.463623 2029.130005 269.107635 2098.600098 270.112579 3497.449951 271.173462 2155.139893 272.094269 5791.490234 287.118134 9780.379883 289.178955 8859.919922 290.180176 20182.619141 312.122223 3265.939941 330.127319 3975.909912 335.209808 19122.900391 358.276947 3346.399902 358.316833 2246.870117 376.218811 64783.101562 376.331604 35627.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016278997 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_229.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278997 SCANS=4126 50.016319 2025.72998 51.02179 1974.579956 51.024059 5374.439941 53.039551 2854.879883 57.167061 1840.099976 60.12627 1702.660034 62.598598 2421.199951 74.097252 3950.449951 77.039673 10164.780273 79.054832 20690.429688 91.054672 27798.929688 92.547081 4299.959961 93.070457 42090.570312 95.049606 14901.580078 103.054657 242512.984375 105.045052 5331.589844 105.069656 2436.560059 107.049561 82563.3125 118.065063 4302.390137 119.073387 4883.189941 120.081047 5649853.0 121.065117 7535.830078 131.049194 181444.8125 148.07547 6498.080078 149.059753 158288.265625 166.086258 3183439.25 167.069412 4378.129883 245.733841 2300.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016278999 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_229.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016278999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016278999 SCANS=4127 56.600342 1122.540039 57.036121 1251.76001 63.336948 1549.849976 72.436859 1424.170044 120.081192 2945.679932 166.086212 1912.530029 173.543365 1527.910034 188.068268 87234.09375 288.187103 1530.079956 296.882843 1542.98999 363.179291 1421.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016279001 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279001 SCANS=4128 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279003 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279003 SCANS=4129 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279005 PEPMASS=311.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H22N2O5/c1-3-4-5-8-12(19)16-13(10(2)18)14(20)17-9-6-7-11(17)15(21)22/h1,10-11,13,18H,4-9H2,2H3,(H,16,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=FLTRTXWSDKDRSQ-MDZLAQPJSA-N PUBMED=AP_229.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279005 SCANS=4130 55.018829 1571.02002 56.141979 1135.619995 64.116577 1325.949951 68.336899 1555.530029 79.648949 1356.209961 81.049713 1254.22998 135.044128 21063.880859 146.023575 14996.830078 146.059677 4275.439941 146.071854 1871.660034 156.04451 2943.98999 160.075821 2318.48999 161.096085 23181.710938 162.055084 18524.589844 170.060196 5464.319824 174.054916 212647.828125 177.056152 1842.22998 177.074661 1590.449951 181.583984 1517.26001 188.070709 37965.570312 216.065369 81673.726562 234.075226 4214.359863 260.322906 1529.869995 262.107147 31712.210938 311.164917 10190.929688 311.219177 2255.860107 325.839752 1706.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016279006 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_229.mzML:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279006 SCANS=4131 51.690399 1196.949951 65.350548 1253.640015 89.060379 12930.44043 91.329292 1876.160034 92.554253 3287.600098 98.984612 4674.560059 100.235992 1427.859985 133.086166 10780.589844 136.769363 1565.680054 144.04451 37707.519531 144.081467 1902.619995 146.060425 2521.379883 174.992004 2179.719971 177.112015 3155.73999 181.959854 1475.199951 187.049881 7187.990234 199.05011 74951.34375 205.056854 1615.02002 213.022552 1435.839966 223.857773 1409.150024 230.061234 1472.420044 241.235672 4409.930176 255.112961 7220.450195 261.022186 1415.22998 298.117889 17608.869141 327.200104 3118.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016279008 PEPMASS=504.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-methionine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C25H49N3O5S/c1-3-4-5-6-7-8-9-10-11-12-16-22(29)24(31)27-20(17-19-34-2)23(30)28-21(25(32)33)15-13-14-18-26/h20-22,29H,3-19,26H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/t20-,21-,22?/m0/s1 INCHIAUX=MJBZMSZPNBWKJZ-LGTSYYJHSA-N PUBMED=AP_229.mzML:scan:3006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279008 SCANS=4132 53.261929 1724.430054 74.252388 1842.859985 74.503159 1972.040039 81.070442 5302.200195 83.085579 2705.080078 92.553726 5677.120117 93.070396 6544.620117 95.08596 9586.219727 100.112534 16959.519531 102.128036 6873.25 105.069977 2976.810059 107.085678 8749.030273 109.101547 8646.570312 119.085503 10649.759766 121.101357 22432.359375 123.117447 3786.689941 133.101242 4686.859863 135.116989 17269.230469 144.080597 4337.040039 145.101303 2444.070068 147.116486 4141.509766 147.504471 2623.560059 149.132263 12432.280273 159.116562 2902.969971 161.132446 5440.799805 163.111938 2714.879883 163.148224 8299.700195 175.147995 4968.910156 177.126205 2648.669922 177.163925 5046.310059 189.164062 4549.740234 197.883987 1959.540039 199.149261 2204.98999 203.179352 4860.919922 209.153778 3740.129883 231.175308 2719.330078 237.185699 2991.620117 285.257355 24822.849609 309.257446 11330.459961 327.267181 11006.25 373.308929 13316.089844 504.344543 1290170.375 504.43512 74751.320312 522.350952 5593.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016279010 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279010 SCANS=4133 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279013 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279013 SCANS=4134 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279015 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279015 SCANS=4135 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279017 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279017 SCANS=4136 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279019 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_229.mzML:scan:3532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279019 SCANS=4137 52.023178 1819.839966 60.197208 2072.840088 68.633347 2314.320068 69.070679 2438.530029 72.045174 11552.219727 72.992538 1994.160034 74.097214 17675.820312 76.424744 2025.530029 87.523872 2207.290039 95.085899 2438.449951 97.101341 2314.459961 100.076134 36459.429688 101.803757 1931.01001 103.202164 1950.01001 126.26696 2386.100098 142.122574 11011.169922 156.138229 8938.660156 170.153717 5229.819824 175.056107 2128.73999 198.18399 3230.689941 242.24733 4070.889893 254.247879 3316.909912 336.325714 213957.671875 350.343231 4464.129883 360.858368 2217.840088 519.782043 2231.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016279021 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-phenylalanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C17H20N2O6/c1-10(2)15(21)19-13(17(24)25)9-14(20)18-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13H,1,8-9H2,2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/p-1/t12-,13-/m0/s1 INCHIAUX=QJAHVOHXNXQDLJ-STQMWFEESA-M PUBMED=AP_229.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279021 SCANS=4138 51.694 1203.180054 59.362019 1170.949951 60.84494 1313.930054 61.03957 1470.819946 69.034264 3426.149902 76.04023 1791.569946 95.060822 6871.580078 97.335052 1357.880005 99.044243 2533.439941 104.070976 2608.25 111.782303 1507.790039 112.087852 3483.75 116.070747 5646.02002 118.065666 1420.27002 144.044388 10964.660156 162.05484 2563.25 188.034225 54061.910156 188.164124 1851.810059 216.065292 39138.53125 222.253082 1533.530029 234.076111 9232.570312 240.15979 1651.680054 258.086487 1256.819946 258.11203 28926.859375 296.229523 1700.689941 306.160858 1596.030029 349.199341 1592.300049 349.233459 7231.27002 349.315125 8121.259766 357.290619 1409.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016279023 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_229.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279023 SCANS=4139 55.055099 8180.77002 58.62904 1203.73999 64.058922 1242.650024 69.070427 1642.589966 74.422523 1228.550049 83.04509 2083.030029 83.049782 33660.339844 83.544281 1407.900024 86.097 6793.319824 116.338448 1624.609985 120.995567 13270.599609 122.027283 7681.27002 138.099792 1510.530029 144.080414 4999.899902 151.528915 1896.599976 152.070511 4759.52002 153.999023 2206.370117 156.047424 3983.01001 170.081268 1954.22998 195.025406 2146.030029 202.053131 90859.429688 204.069229 8365.049805 238.097305 17840.990234 272.809509 1521.619995 323.071472 2170.790039 323.186737 7297.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016279025 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279025 SCANS=4140 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279027 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279027 SCANS=4141 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279028 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_229.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279028 SCANS=4142 50.020901 1424.76001 52.720661 1216.52002 53.69791 1289.349976 74.006668 18427.820312 76.124359 1390.719971 86.097054 52450.0 91.054832 21827.169922 92.016899 9024.870117 95.04953 9982.740234 105.978394 3697.669922 107.049461 3490.280029 110.228691 1445.680054 117.995697 1714.310059 119.049438 50387.75 120.011642 29238.509766 121.064888 2903.959961 122.027008 4444.850098 122.924049 1509.170044 123.044243 81887.25 130.005936 1486.959961 131.993912 4694.069824 132.10202 56684.570312 136.075745 266667.65625 141.997894 1915.02002 143.655304 1651.27002 143.974838 1514.72998 144.013519 4635.790039 144.997391 1662.969971 145.990326 2204.699951 146.026901 1832.650024 147.032516 2404.820068 147.044098 39873.449219 148.006256 1943.25 148.042511 10074.349609 151.982574 1815.189941 159.076157 2039.800049 159.952377 2412.189941 164.001495 23440.109375 164.037491 4909.549805 165.054642 237050.5 173.402557 1556.650024 177.962967 4305.509766 177.998917 16329.730469 182.081192 237948.984375 192.032578 61423.660156 194.048111 12930.389648 205.993958 4288.419922 267.010681 4552.77002 267.046143 4114.330078 268.263153 7746.470215 303.661743 1767.150024 305.959351 1597.800049 313.051727 3882.570068 313.320587 3714.25 328.43396 1494.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016279030 PEPMASS=504.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-methionine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CCSC)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C25H49N3O5S/c1-3-4-5-6-7-8-9-10-11-12-16-22(29)24(31)28-21(17-19-34-2)23(30)27-18-14-13-15-20(26)25(32)33/h20-22,29H,3-19,26H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t20-,21-,22?/m0/s1 INCHIAUX=HJBUDBFDZFJAFW-LGTSYYJHSA-N PUBMED=AP_229.mzML:scan:3006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279030 SCANS=4143 53.261929 1724.430054 74.252388 1842.859985 74.503159 1972.040039 81.070442 5302.200195 83.085579 2705.080078 92.553726 5677.120117 93.070396 6544.620117 95.08596 9586.219727 100.112534 16959.519531 102.128036 6873.25 105.069977 2976.810059 107.085678 8749.030273 109.101547 8646.570312 119.085503 10649.759766 121.101357 22432.359375 123.117447 3786.689941 133.101242 4686.859863 135.116989 17269.230469 144.080597 4337.040039 145.101303 2444.070068 147.116486 4141.509766 147.504471 2623.560059 149.132263 12432.280273 159.116562 2902.969971 161.132446 5440.799805 163.111938 2714.879883 163.148224 8299.700195 175.147995 4968.910156 177.126205 2648.669922 177.163925 5046.310059 189.164062 4549.740234 197.883987 1959.540039 199.149261 2204.98999 203.179352 4860.919922 209.153778 3740.129883 231.175308 2719.330078 237.185699 2991.620117 285.257355 24822.849609 309.257446 11330.459961 327.267181 11006.25 373.308929 13316.089844 504.344543 1290170.375 504.43512 74751.320312 522.350952 5593.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016279033 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h4-10,12,14H,3,11H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=RCACYUAJNWDHGJ-USZOJTKQSA-N PUBMED=AP_229.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279033 SCANS=4144 56.013851 1157.25 56.050461 1488.589966 74.374908 1301.089966 77.613861 1544.170044 84.081291 11391.419922 86.097076 29195.580078 91.054878 3816.449951 93.070557 8495.349609 95.049583 1988.660034 98.096863 18279.890625 103.054642 6527.939941 103.123444 11956.610352 108.289963 1478.329956 111.40448 1352.359985 112.112534 1772.380005 115.123703 1698.430054 119.0494 2230.01001 121.065063 335801.96875 123.044022 3367.870117 136.07547 11270.450195 138.091339 83411.546875 139.724823 1520.280029 145.064774 2512.659912 146.059769 1546.25 160.064377 1567.810059 160.075607 8748.94043 162.091309 3335.139893 165.054153 8669.669922 167.105225 4300.209961 168.112991 2813.070068 172.075668 12504.839844 174.091568 2724.800049 182.081345 8640.339844 184.719971 1358.319946 188.071136 2021.709961 189.102478 6003.709961 200.070648 8900.549805 217.097229 4894.490234 246.160568 6003.290039 274.154816 27046.779297 285.158264 1716.880005 289.874054 1669.920044 301.19928 1777.589966 302.18573 24942.849609 319.153625 3867.98999 319.212769 31009.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016279035 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_229.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279035 SCANS=4145 55.01889 1509.410034 57.020359 1440.849976 75.351128 1528.130005 84.081337 11043.959961 86.097038 14788.69043 91.054787 50329.988281 95.049606 24188.939453 96.298431 1734.719971 98.105881 1727.459961 101.492798 1650.900024 103.054626 2986.919922 105.044647 2023.050049 107.049698 4873.339844 116.335457 1600.579956 118.065536 4459.580078 119.049431 121332.4375 121.065086 7892.359863 123.044273 171616.09375 123.947777 1684.180054 132.102264 2939.98999 132.328171 1859.400024 136.075745 599476.375 147.044083 89475.773438 147.112946 2243.77002 149.023499 2249.330078 158.026505 3115.080078 160.075241 2192.080078 165.054672 505426.53125 172.075684 7156.990234 173.140869 1766.469971 176.03688 3249.620117 182.081207 495827.15625 186.021591 5117.939941 187.086304 2332.219971 188.037094 5213.290039 189.103149 2496.949951 200.070938 2761.169922 204.032013 7683.810059 209.402328 1950.689941 217.099045 1752.780029 232.026794 3697.560059 289.121948 10306.75 299.104004 4080.5 317.115417 30074.119141 346.175049 6465.649902 363.200958 6776.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016279037 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_229.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279037 SCANS=4146 56.933571 1160.800049 60.247631 1223.01001 63.084419 1160.849976 69.070747 17194.140625 73.846336 1343.699951 84.044952 6153.470215 86.097054 448795.125 100.501213 1251.47998 107.607727 1427.400024 109.178047 1464.410034 112.039543 2745.090088 114.05555 1888.310059 115.900414 1606.390015 132.10199 487629.53125 140.034073 12829.099609 150.104431 6419.720215 151.435577 1402.839966 152.101364 4057.790039 152.29274 1325.119995 158.0448 31187.830078 163.721222 1490.609985 177.0504 1543.0 188.129486 1443.319946 218.092743 1774.869995 227.042038 1908.219971 244.005676 1696.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016279039 PEPMASS=304.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H25N3O5/c1-9(13(19)20)16-12(18)10(14)5-3-4-7-15-11(17)6-8-21-2/h9-10H,3-8,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=QDECOESUEJXQHP-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279039 SCANS=4147 56.05027 2695.110107 62.35162 1260.380005 68.623627 1157.439941 70.247849 1248.459961 72.04528 7722.129883 78.016747 1268.5 80.25042 1240.599976 84.044777 3701.159912 88.039902 8391.019531 102.055397 9770.200195 115.086906 70003.820312 116.070908 19467.490234 122.854027 1586.26001 129.102371 4652.839844 130.086212 7745.279785 132.355286 1316.869995 141.065918 7053.459961 143.11795 5746.580078 144.101929 18006.689453 148.031296 1379.390015 159.063171 2817.570068 159.076385 50955.421875 178.957291 1354.650024 185.546249 1405.0 187.107697 93894.773438 201.123611 3024.030029 209.634644 1331.670044 233.149002 6988.470215 267.910339 1414.670044 269.096466 1750.290039 281.167877 1405.920044 285.107819 1453.349976 298.220917 1512.569946 329.215088 1632.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016279041 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_229.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279041 SCANS=4148 56.67165 1737.900024 62.119011 1733.790039 62.22282 1499.859985 71.086288 158857.765625 73.029137 13040.389648 74.006622 21796.189453 74.024368 39043.761719 74.990547 2727.590088 76.022087 4411.72998 78.703659 1904.170044 88.03997 4363.049805 92.016808 6717.200195 93.010933 2108.449951 97.065262 3162.280029 98.097076 2365.090088 99.080902 51831.238281 102.985077 10306.610352 105.000771 3299.73999 105.797729 1915.900024 105.824623 1851.27002 107.994057 2421.959961 114.892288 1840.319946 116.107437 3824.939941 120.011574 96739.109375 120.995613 132600.0 122.027191 145338.8125 124.11219 39530.679688 129.367065 2025.180054 131.993561 7012.689941 136.972473 11982.860352 140.106857 4744.97998 145.019547 2104.47998 151.983398 199957.640625 153.999069 60508.910156 168.101852 42443.011719 172.078964 51280.519531 177.998856 31989.960938 186.112366 31122.550781 195.025558 45549.449219 218.084412 1055082.25 220.09996 100756.46875 223.019211 2319.580078 224.004578 2291.429932 241.030823 345814.125 293.098358 15320.339844 307.068359 2094.040039 339.104126 39967.960938 339.178253 6178.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279042 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_229.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279042 SCANS=4149 56.933571 1160.800049 60.247631 1223.01001 63.084419 1160.849976 69.070747 17194.140625 73.846336 1343.699951 84.044952 6153.470215 86.097054 448795.125 100.501213 1251.47998 107.607727 1427.400024 109.178047 1464.410034 112.039543 2745.090088 114.05555 1888.310059 115.900414 1606.390015 132.10199 487629.53125 140.034073 12829.099609 150.104431 6419.720215 151.435577 1402.839966 152.101364 4057.790039 152.29274 1325.119995 158.0448 31187.830078 163.721222 1490.609985 177.0504 1543.0 188.129486 1443.319946 218.092743 1774.869995 227.042038 1908.219971 244.005676 1696.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016279044 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279044 SCANS=4150 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279046 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279046 SCANS=4151 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279049 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_229.mzML:scan:3532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279049 SCANS=4152 52.023178 1819.839966 60.197208 2072.840088 68.633347 2314.320068 69.070679 2438.530029 72.045174 11552.219727 72.992538 1994.160034 74.097214 17675.820312 76.424744 2025.530029 87.523872 2207.290039 95.085899 2438.449951 97.101341 2314.459961 100.076134 36459.429688 101.803757 1931.01001 103.202164 1950.01001 126.26696 2386.100098 142.122574 11011.169922 156.138229 8938.660156 170.153717 5229.819824 175.056107 2128.73999 198.18399 3230.689941 242.24733 4070.889893 254.247879 3316.909912 336.325714 213957.671875 350.343231 4464.129883 360.858368 2217.840088 519.782043 2231.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016279051 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_229.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279051 SCANS=4153 55.01889 1509.410034 57.020359 1440.849976 75.351128 1528.130005 84.081337 11043.959961 86.097038 14788.69043 91.054787 50329.988281 95.049606 24188.939453 96.298431 1734.719971 98.105881 1727.459961 101.492798 1650.900024 103.054626 2986.919922 105.044647 2023.050049 107.049698 4873.339844 116.335457 1600.579956 118.065536 4459.580078 119.049431 121332.4375 121.065086 7892.359863 123.044273 171616.09375 123.947777 1684.180054 132.102264 2939.98999 132.328171 1859.400024 136.075745 599476.375 147.044083 89475.773438 147.112946 2243.77002 149.023499 2249.330078 158.026505 3115.080078 160.075241 2192.080078 165.054672 505426.53125 172.075684 7156.990234 173.140869 1766.469971 176.03688 3249.620117 182.081207 495827.15625 186.021591 5117.939941 187.086304 2332.219971 188.037094 5213.290039 189.103149 2496.949951 200.070938 2761.169922 204.032013 7683.810059 209.402328 1950.689941 217.099045 1752.780029 232.026794 3697.560059 289.121948 10306.75 299.104004 4080.5 317.115417 30074.119141 346.175049 6465.649902 363.200958 6776.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016279053 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)19-14(10-13-8-6-5-7-9-13)16(21)18-12(3)17(22)23/h4-9,12,14H,10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=BWCIXNQCDRFZPB-LMXVOCTKSA-N PUBMED=AP_229.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279053 SCANS=4154 56.013851 1157.25 56.050461 1488.589966 74.374908 1301.089966 77.613861 1544.170044 84.081291 11391.419922 86.097076 29195.580078 91.054878 3816.449951 93.070557 8495.349609 95.049583 1988.660034 98.096863 18279.890625 103.054642 6527.939941 103.123444 11956.610352 108.289963 1478.329956 111.40448 1352.359985 112.112534 1772.380005 115.123703 1698.430054 119.0494 2230.01001 121.065063 335801.96875 123.044022 3367.870117 136.07547 11270.450195 138.091339 83411.546875 139.724823 1520.280029 145.064774 2512.659912 146.059769 1546.25 160.064377 1567.810059 160.075607 8748.94043 162.091309 3335.139893 165.054153 8669.669922 167.105225 4300.209961 168.112991 2813.070068 172.075668 12504.839844 174.091568 2724.800049 182.081345 8640.339844 184.719971 1358.319946 188.071136 2021.709961 189.102478 6003.709961 200.070648 8900.549805 217.097229 4894.490234 246.160568 6003.290039 274.154816 27046.779297 285.158264 1716.880005 289.874054 1669.920044 301.19928 1777.589966 302.18573 24942.849609 319.153625 3867.98999 319.212769 31009.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016279055 PEPMASS=304.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O5/c1-8(17)7-11(18)15-9(2)12(19)16-10(13(20)21)5-3-4-6-14/h8-10,17H,3-7,14H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t8?,9-,10-/m0/s1 INCHIAUX=BLPOEZVQHTZGOW-AGROOBSYSA-N PUBMED=AP_229.mzML:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279055 SCANS=4155 56.05027 2695.110107 62.35162 1260.380005 68.623627 1157.439941 70.247849 1248.459961 72.04528 7722.129883 78.016747 1268.5 80.25042 1240.599976 84.044777 3701.159912 88.039902 8391.019531 102.055397 9770.200195 115.086906 70003.820312 116.070908 19467.490234 122.854027 1586.26001 129.102371 4652.839844 130.086212 7745.279785 132.355286 1316.869995 141.065918 7053.459961 143.11795 5746.580078 144.101929 18006.689453 148.031296 1379.390015 159.063171 2817.570068 159.076385 50955.421875 178.957291 1354.650024 185.546249 1405.0 187.107697 93894.773438 201.123611 3024.030029 209.634644 1331.670044 233.149002 6988.470215 267.910339 1414.670044 269.096466 1750.290039 281.167877 1405.920044 285.107819 1453.349976 298.220917 1512.569946 329.215088 1632.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016279057 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279057 SCANS=4156 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279059 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279059 SCANS=4157 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279061 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279061 SCANS=4158 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279063 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279063 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279063 SCANS=4159 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279065 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)20-15(12-14-7-4-3-5-8-14)18(23)21-10-6-9-16(21)19(24)25/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=PWFSLPPBARNPEB-HOTGVXAUSA-N PUBMED=AP_229.mzML:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279065 SCANS=4160 51.693539 1190.040039 56.140442 1142.869995 96.313988 1259.430054 102.12812 6082.290039 116.070557 1469.359985 121.017174 2962.52002 128.0495 9694.759766 130.064743 4461.830078 158.059113 1694.859985 168.558136 1370.819946 174.054962 72589.398438 184.075241 2202.070068 202.086258 12799.509766 234.04689 1502.180054 246.075439 7628.609863 252.057693 2302.75 296.048309 2134.050049 310.70401 1565.859985 347.194061 1838.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016279067 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H24N2O4/c1-11(2)15(18(23)24)20-17(22)14(19-16(21)12(3)4)10-13-8-6-5-7-9-13/h5-9,11,14-15H,3,10H2,1-2,4H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=MGOXPRVXHXSBLA-GJZGRUSLSA-N PUBMED=AP_229.mzML:scan:2538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279067 SCANS=4161 56.546539 1312.5 73.065376 4821.419922 77.344772 1360.839966 84.004272 1398.349976 88.166603 1273.160034 92.547081 3050.909912 117.069931 2550.689941 132.080856 2847.449951 136.181244 1550.390015 143.072891 2283.149902 144.08078 116188.539062 145.085648 2796.639893 187.086533 32386.859375 198.127029 2927.189941 243.148361 3857.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016279068 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_229.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279068 SCANS=4162 56.933571 1160.800049 60.247631 1223.01001 63.084419 1160.849976 69.070747 17194.140625 73.846336 1343.699951 84.044952 6153.470215 86.097054 448795.125 100.501213 1251.47998 107.607727 1427.400024 109.178047 1464.410034 112.039543 2745.090088 114.05555 1888.310059 115.900414 1606.390015 132.10199 487629.53125 140.034073 12829.099609 150.104431 6419.720215 151.435577 1402.839966 152.101364 4057.790039 152.29274 1325.119995 158.0448 31187.830078 163.721222 1490.609985 177.0504 1543.0 188.129486 1443.319946 218.092743 1774.869995 227.042038 1908.219971 244.005676 1696.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016279070 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-phenylalanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(2)15(22)18-12(9-14(20)21)16(23)19-13(17(24)25)8-11-6-4-3-5-7-11/h3-7,12-13H,1,8-9H2,2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=HKONFFLPDNQLBT-STQMWFEESA-N PUBMED=AP_229.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279070 SCANS=4163 51.694 1203.180054 59.362019 1170.949951 60.84494 1313.930054 61.03957 1470.819946 69.034264 3426.149902 76.04023 1791.569946 95.060822 6871.580078 97.335052 1357.880005 99.044243 2533.439941 104.070976 2608.25 111.782303 1507.790039 112.087852 3483.75 116.070747 5646.02002 118.065666 1420.27002 144.044388 10964.660156 162.05484 2563.25 188.034225 54061.910156 188.164124 1851.810059 216.065292 39138.53125 222.253082 1533.530029 234.076111 9232.570312 240.15979 1651.680054 258.086487 1256.819946 258.11203 28926.859375 296.229523 1700.689941 306.160858 1596.030029 349.199341 1592.300049 349.233459 7231.27002 349.315125 8121.259766 357.290619 1409.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016279072 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_229.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279072 SCANS=4164 50.016319 2025.72998 51.02179 1974.579956 51.024059 5374.439941 53.039551 2854.879883 57.167061 1840.099976 60.12627 1702.660034 62.598598 2421.199951 74.097252 3950.449951 77.039673 10164.780273 79.054832 20690.429688 91.054672 27798.929688 92.547081 4299.959961 93.070457 42090.570312 95.049606 14901.580078 103.054657 242512.984375 105.045052 5331.589844 105.069656 2436.560059 107.049561 82563.3125 118.065063 4302.390137 119.073387 4883.189941 120.081047 5649853.0 121.065117 7535.830078 131.049194 181444.8125 148.07547 6498.080078 149.059753 158288.265625 166.086258 3183439.25 167.069412 4378.129883 245.733841 2300.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279074 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_229.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279074 SCANS=4165 56.600342 1122.540039 57.036121 1251.76001 63.336948 1549.849976 72.436859 1424.170044 120.081192 2945.679932 166.086212 1912.530029 173.543365 1527.910034 188.068268 87234.09375 288.187103 1530.079956 296.882843 1542.98999 363.179291 1421.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016279076 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_229.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279076 SCANS=4166 51.76239 1062.199951 63.822842 1137.22998 65.140617 1124.5 68.351936 1415.01001 70.065918 71970.953125 90.05558 6823.22998 91.059227 1251.599976 112.129311 1332.329956 116.070938 314016.65625 118.086639 1425.869995 122.027519 2884.919922 151.983871 2125.649902 159.283432 1280.030029 172.042206 1474.900024 228.159134 1761.089966 252.274261 1464.199951 273.162994 1944.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279078 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_229.mzML:scan:3532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279078 SCANS=4167 52.023178 1819.839966 60.197208 2072.840088 68.633347 2314.320068 69.070679 2438.530029 72.045174 11552.219727 72.992538 1994.160034 74.097214 17675.820312 76.424744 2025.530029 87.523872 2207.290039 95.085899 2438.449951 97.101341 2314.459961 100.076134 36459.429688 101.803757 1931.01001 103.202164 1950.01001 126.26696 2386.100098 142.122574 11011.169922 156.138229 8938.660156 170.153717 5229.819824 175.056107 2128.73999 198.18399 3230.689941 242.24733 4070.889893 254.247879 3316.909912 336.325714 213957.671875 350.343231 4464.129883 360.858368 2217.840088 519.782043 2231.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016279080 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279080 SCANS=4168 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279081 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279081 SCANS=4169 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279083 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279083 SCANS=4170 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279085 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279085 SCANS=4171 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279087 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_229.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279087 SCANS=4172 50.020901 1424.76001 52.720661 1216.52002 53.69791 1289.349976 74.006668 18427.820312 76.124359 1390.719971 86.097054 52450.0 91.054832 21827.169922 92.016899 9024.870117 95.04953 9982.740234 105.978394 3697.669922 107.049461 3490.280029 110.228691 1445.680054 117.995697 1714.310059 119.049438 50387.75 120.011642 29238.509766 121.064888 2903.959961 122.027008 4444.850098 122.924049 1509.170044 123.044243 81887.25 130.005936 1486.959961 131.993912 4694.069824 132.10202 56684.570312 136.075745 266667.65625 141.997894 1915.02002 143.655304 1651.27002 143.974838 1514.72998 144.013519 4635.790039 144.997391 1662.969971 145.990326 2204.699951 146.026901 1832.650024 147.032516 2404.820068 147.044098 39873.449219 148.006256 1943.25 148.042511 10074.349609 151.982574 1815.189941 159.076157 2039.800049 159.952377 2412.189941 164.001495 23440.109375 164.037491 4909.549805 165.054642 237050.5 173.402557 1556.650024 177.962967 4305.509766 177.998917 16329.730469 182.081192 237948.984375 192.032578 61423.660156 194.048111 12930.389648 205.993958 4288.419922 267.010681 4552.77002 267.046143 4114.330078 268.263153 7746.470215 303.661743 1767.150024 305.959351 1597.800049 313.051727 3882.570068 313.320587 3714.25 328.43396 1494.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016279089 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_229.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279089 SCANS=4173 53.254219 1239.449951 56.0504 63628.570312 61.0084 2514.149902 61.011509 35088.480469 74.024483 4645.290039 74.060783 6781.879883 84.045174 4296.529785 84.081429 3598.310059 85.029053 3698.100098 86.096977 5788.009766 87.026932 12988.980469 94.619118 1457.859985 102.048859 3312.439941 102.055397 49958.300781 104.053284 283188.09375 105.037468 1781.290039 112.03968 1782.540039 112.880966 1637.069946 118.439194 1619.599976 133.03183 330594.4375 138.102692 2975.01001 140.034271 4522.660156 150.058334 617600.0 152.101578 21926.919922 158.044785 6987.22998 158.55748 1787.76001 168.058975 8090.160156 186.069077 6321.430176 302.252228 1656.640015 307.164917 1795.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016279092 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_229.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279092 SCANS=4174 56.67165 1737.900024 62.119011 1733.790039 62.22282 1499.859985 71.086288 158857.765625 73.029137 13040.389648 74.006622 21796.189453 74.024368 39043.761719 74.990547 2727.590088 76.022087 4411.72998 78.703659 1904.170044 88.03997 4363.049805 92.016808 6717.200195 93.010933 2108.449951 97.065262 3162.280029 98.097076 2365.090088 99.080902 51831.238281 102.985077 10306.610352 105.000771 3299.73999 105.797729 1915.900024 105.824623 1851.27002 107.994057 2421.959961 114.892288 1840.319946 116.107437 3824.939941 120.011574 96739.109375 120.995613 132600.0 122.027191 145338.8125 124.11219 39530.679688 129.367065 2025.180054 131.993561 7012.689941 136.972473 11982.860352 140.106857 4744.97998 145.019547 2104.47998 151.983398 199957.640625 153.999069 60508.910156 168.101852 42443.011719 172.078964 51280.519531 177.998856 31989.960938 186.112366 31122.550781 195.025558 45549.449219 218.084412 1055082.25 220.09996 100756.46875 223.019211 2319.580078 224.004578 2291.429932 241.030823 345814.125 293.098358 15320.339844 307.068359 2094.040039 339.104126 39967.960938 339.178253 6178.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279094 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_229.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279094 SCANS=4175 53.254219 1239.449951 56.0504 63628.570312 61.0084 2514.149902 61.011509 35088.480469 74.024483 4645.290039 74.060783 6781.879883 84.045174 4296.529785 84.081429 3598.310059 85.029053 3698.100098 86.096977 5788.009766 87.026932 12988.980469 94.619118 1457.859985 102.048859 3312.439941 102.055397 49958.300781 104.053284 283188.09375 105.037468 1781.290039 112.03968 1782.540039 112.880966 1637.069946 118.439194 1619.599976 133.03183 330594.4375 138.102692 2975.01001 140.034271 4522.660156 150.058334 617600.0 152.101578 21926.919922 158.044785 6987.22998 158.55748 1787.76001 168.058975 8090.160156 186.069077 6321.430176 302.252228 1656.640015 307.164917 1795.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016279096 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_229.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279096 SCANS=4176 53.254219 1239.449951 56.0504 63628.570312 61.0084 2514.149902 61.011509 35088.480469 74.024483 4645.290039 74.060783 6781.879883 84.045174 4296.529785 84.081429 3598.310059 85.029053 3698.100098 86.096977 5788.009766 87.026932 12988.980469 94.619118 1457.859985 102.048859 3312.439941 102.055397 49958.300781 104.053284 283188.09375 105.037468 1781.290039 112.03968 1782.540039 112.880966 1637.069946 118.439194 1619.599976 133.03183 330594.4375 138.102692 2975.01001 140.034271 4522.660156 150.058334 617600.0 152.101578 21926.919922 158.044785 6987.22998 158.55748 1787.76001 168.058975 8090.160156 186.069077 6321.430176 302.252228 1656.640015 307.164917 1795.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016279098 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_229.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279098 SCANS=4177 56.933571 1160.800049 60.247631 1223.01001 63.084419 1160.849976 69.070747 17194.140625 73.846336 1343.699951 84.044952 6153.470215 86.097054 448795.125 100.501213 1251.47998 107.607727 1427.400024 109.178047 1464.410034 112.039543 2745.090088 114.05555 1888.310059 115.900414 1606.390015 132.10199 487629.53125 140.034073 12829.099609 150.104431 6419.720215 151.435577 1402.839966 152.101364 4057.790039 152.29274 1325.119995 158.0448 31187.830078 163.721222 1490.609985 177.0504 1543.0 188.129486 1443.319946 218.092743 1774.869995 227.042038 1908.219971 244.005676 1696.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016279099 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_229.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279099 SCANS=4178 50.020901 1424.76001 52.720661 1216.52002 53.69791 1289.349976 74.006668 18427.820312 76.124359 1390.719971 86.097054 52450.0 91.054832 21827.169922 92.016899 9024.870117 95.04953 9982.740234 105.978394 3697.669922 107.049461 3490.280029 110.228691 1445.680054 117.995697 1714.310059 119.049438 50387.75 120.011642 29238.509766 121.064888 2903.959961 122.027008 4444.850098 122.924049 1509.170044 123.044243 81887.25 130.005936 1486.959961 131.993912 4694.069824 132.10202 56684.570312 136.075745 266667.65625 141.997894 1915.02002 143.655304 1651.27002 143.974838 1514.72998 144.013519 4635.790039 144.997391 1662.969971 145.990326 2204.699951 146.026901 1832.650024 147.032516 2404.820068 147.044098 39873.449219 148.006256 1943.25 148.042511 10074.349609 151.982574 1815.189941 159.076157 2039.800049 159.952377 2412.189941 164.001495 23440.109375 164.037491 4909.549805 165.054642 237050.5 173.402557 1556.650024 177.962967 4305.509766 177.998917 16329.730469 182.081192 237948.984375 192.032578 61423.660156 194.048111 12930.389648 205.993958 4288.419922 267.010681 4552.77002 267.046143 4114.330078 268.263153 7746.470215 303.661743 1767.150024 305.959351 1597.800049 313.051727 3882.570068 313.320587 3714.25 328.43396 1494.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016279101 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_229.mzML:scan:1874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279101 SCANS=4179 50.85548 1136.449951 52.189968 1193.579956 53.49715 1176.829956 53.77779 987.98999 58.22192 1320.810059 62.239208 1190.97998 88.6959 1375.540039 89.039551 2827.409912 92.547691 1642.75 103.237793 1354.849976 111.250664 1389.619995 116.050018 4509.330078 123.580551 1375.48999 128.953262 2089.419922 130.95546 1557.910034 134.060074 3512.080078 144.044495 44317.941406 162.055435 6543.450195 177.255524 1486.849976 186.091873 2168.919922 188.03418 153125.78125 213.296417 1682.77002 216.065414 51391.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016279103 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H24N2O4/c1-11(2)15(20-16(21)12(3)4)17(22)19-14(18(23)24)10-13-8-6-5-7-9-13/h5-9,11,14-15H,3,10H2,1-2,4H3,(H,19,22)(H,20,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=KRYREABJHMRUEJ-GJZGRUSLSA-N PUBMED=AP_229.mzML:scan:2538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279103 SCANS=4180 56.546539 1312.5 73.065376 4821.419922 77.344772 1360.839966 84.004272 1398.349976 88.166603 1273.160034 92.547081 3050.909912 117.069931 2550.689941 132.080856 2847.449951 136.181244 1550.390015 143.072891 2283.149902 144.08078 116188.539062 145.085648 2796.639893 187.086533 32386.859375 198.127029 2927.189941 243.148361 3857.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016279106 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_229.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279106 SCANS=4181 53.254219 1239.449951 56.0504 63628.570312 61.0084 2514.149902 61.011509 35088.480469 74.024483 4645.290039 74.060783 6781.879883 84.045174 4296.529785 84.081429 3598.310059 85.029053 3698.100098 86.096977 5788.009766 87.026932 12988.980469 94.619118 1457.859985 102.048859 3312.439941 102.055397 49958.300781 104.053284 283188.09375 105.037468 1781.290039 112.03968 1782.540039 112.880966 1637.069946 118.439194 1619.599976 133.03183 330594.4375 138.102692 2975.01001 140.034271 4522.660156 150.058334 617600.0 152.101578 21926.919922 158.044785 6987.22998 158.55748 1787.76001 168.058975 8090.160156 186.069077 6321.430176 302.252228 1656.640015 307.164917 1795.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016279108 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_229.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279108 SCANS=4182 50.020901 1424.76001 52.720661 1216.52002 53.69791 1289.349976 74.006668 18427.820312 76.124359 1390.719971 86.097054 52450.0 91.054832 21827.169922 92.016899 9024.870117 95.04953 9982.740234 105.978394 3697.669922 107.049461 3490.280029 110.228691 1445.680054 117.995697 1714.310059 119.049438 50387.75 120.011642 29238.509766 121.064888 2903.959961 122.027008 4444.850098 122.924049 1509.170044 123.044243 81887.25 130.005936 1486.959961 131.993912 4694.069824 132.10202 56684.570312 136.075745 266667.65625 141.997894 1915.02002 143.655304 1651.27002 143.974838 1514.72998 144.013519 4635.790039 144.997391 1662.969971 145.990326 2204.699951 146.026901 1832.650024 147.032516 2404.820068 147.044098 39873.449219 148.006256 1943.25 148.042511 10074.349609 151.982574 1815.189941 159.076157 2039.800049 159.952377 2412.189941 164.001495 23440.109375 164.037491 4909.549805 165.054642 237050.5 173.402557 1556.650024 177.962967 4305.509766 177.998917 16329.730469 182.081192 237948.984375 192.032578 61423.660156 194.048111 12930.389648 205.993958 4288.419922 267.010681 4552.77002 267.046143 4114.330078 268.263153 7746.470215 303.661743 1767.150024 305.959351 1597.800049 313.051727 3882.570068 313.320587 3714.25 328.43396 1494.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016279109 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_229.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279109 SCANS=4183 55.055099 8180.77002 58.62904 1203.73999 64.058922 1242.650024 69.070427 1642.589966 74.422523 1228.550049 83.04509 2083.030029 83.049782 33660.339844 83.544281 1407.900024 86.097 6793.319824 116.338448 1624.609985 120.995567 13270.599609 122.027283 7681.27002 138.099792 1510.530029 144.080414 4999.899902 151.528915 1896.599976 152.070511 4759.52002 153.999023 2206.370117 156.047424 3983.01001 170.081268 1954.22998 195.025406 2146.030029 202.053131 90859.429688 204.069229 8365.049805 238.097305 17840.990234 272.809509 1521.619995 323.071472 2170.790039 323.186737 7297.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016279111 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_229.mzML:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279111 SCANS=4184 63.956211 1338.459961 73.111969 1393.98999 75.937698 1532.22998 86.097076 1919.089966 88.781479 1193.76001 91.05497 7725.410156 92.548027 1497.890015 93.070412 15051.099609 95.049759 2712.679932 103.054863 11518.339844 108.871109 1502.47998 113.455727 1563.839966 121.065041 287090.8125 130.798492 1560.51001 138.723938 1647.469971 141.094345 1459.459961 146.05983 4884.279785 149.096146 12221.919922 158.172623 1596.219971 164.070511 128089.109375 165.054749 5871.02002 169.051224 1647.72998 177.615372 1694.439941 179.428406 1543.550049 184.169693 2631.179932 192.101669 9154.700195 193.085892 35609.339844 198.185699 2559.47998 201.196884 3942.850098 202.866272 1749.119995 208.060211 23061.869141 226.071045 1873.040039 236.091599 207799.53125 268.263947 2132.310059 282.133698 2596.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016279113 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_229.mzML:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279113 SCANS=4185 51.690399 1196.949951 65.350548 1253.640015 89.060379 12930.44043 91.329292 1876.160034 92.554253 3287.600098 98.984612 4674.560059 100.235992 1427.859985 133.086166 10780.589844 136.769363 1565.680054 144.04451 37707.519531 144.081467 1902.619995 146.060425 2521.379883 174.992004 2179.719971 177.112015 3155.73999 181.959854 1475.199951 187.049881 7187.990234 199.05011 74951.34375 205.056854 1615.02002 213.022552 1435.839966 223.857773 1409.150024 230.061234 1472.420044 241.235672 4409.930176 255.112961 7220.450195 261.022186 1415.22998 298.117889 17608.869141 327.200104 3118.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016279115 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_229.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279115 SCANS=4186 53.254219 1239.449951 56.0504 63628.570312 61.0084 2514.149902 61.011509 35088.480469 74.024483 4645.290039 74.060783 6781.879883 84.045174 4296.529785 84.081429 3598.310059 85.029053 3698.100098 86.096977 5788.009766 87.026932 12988.980469 94.619118 1457.859985 102.048859 3312.439941 102.055397 49958.300781 104.053284 283188.09375 105.037468 1781.290039 112.03968 1782.540039 112.880966 1637.069946 118.439194 1619.599976 133.03183 330594.4375 138.102692 2975.01001 140.034271 4522.660156 150.058334 617600.0 152.101578 21926.919922 158.044785 6987.22998 158.55748 1787.76001 168.058975 8090.160156 186.069077 6321.430176 302.252228 1656.640015 307.164917 1795.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016279118 PEPMASS=358.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tryptophan_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H19N3O5/c1-2-5-16(23)20-14(17(24)21-15(10-22)18(25)26)8-11-9-19-13-7-4-3-6-12(11)13/h3-4,6-7,9,14-15,19,22H,8,10H2,1H3,(H,20,23)(H,21,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=QWHIOSKMHBFVMP-GJZGRUSLSA-N PUBMED=AP_229.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279118 SCANS=4187 53.9589 1157.719971 60.695492 1380.890015 74.006737 1744.890015 80.49897 1394.26001 84.6688 1332.670044 87.460358 1523.699951 88.209999 1460.939941 91.693764 1295.73999 102.292648 1379.920044 110.925697 1501.72998 114.054962 3663.01001 124.039543 11497.620117 130.049393 2732.330078 140.034058 2930.48999 142.049164 3938.389893 158.060104 2477.909912 160.075592 10464.179688 170.060104 3500.300049 182.044785 1831.72998 192.031845 3428.120117 198.055023 4590.75 200.070389 2907.590088 210.054733 4655.149902 222.089584 1534.109985 238.088898 1889.780029 263.080933 1689.0 267.113373 1714.719971 277.096649 10448.540039 279.112823 2405.639893 294.073669 2912.969971 295.107605 5304.009766 305.092468 7349.450195 320.726349 1647.25 323.101135 6621.450195 329.110992 2240.889893 341.112915 132324.390625 358.017914 2523.51001 358.138977 28072.789062 375.75119 1696.0 END IONS BEGIN IONS TITLE=CCMSLIB00016279120 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_229.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279120 SCANS=4188 50.016319 2025.72998 51.02179 1974.579956 51.024059 5374.439941 53.039551 2854.879883 57.167061 1840.099976 60.12627 1702.660034 62.598598 2421.199951 74.097252 3950.449951 77.039673 10164.780273 79.054832 20690.429688 91.054672 27798.929688 92.547081 4299.959961 93.070457 42090.570312 95.049606 14901.580078 103.054657 242512.984375 105.045052 5331.589844 105.069656 2436.560059 107.049561 82563.3125 118.065063 4302.390137 119.073387 4883.189941 120.081047 5649853.0 121.065117 7535.830078 131.049194 181444.8125 148.07547 6498.080078 149.059753 158288.265625 166.086258 3183439.25 167.069412 4378.129883 245.733841 2300.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279122 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_229.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279122 SCANS=4189 56.600342 1122.540039 57.036121 1251.76001 63.336948 1549.849976 72.436859 1424.170044 120.081192 2945.679932 166.086212 1912.530029 173.543365 1527.910034 188.068268 87234.09375 288.187103 1530.079956 296.882843 1542.98999 363.179291 1421.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016279125 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)21-10-6-9-16(21)18(23)20-15(19(24)25)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=VUGKJOFIKFBRKZ-HOTGVXAUSA-N PUBMED=AP_229.mzML:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279125 SCANS=4190 51.693539 1190.040039 56.140442 1142.869995 96.313988 1259.430054 102.12812 6082.290039 116.070557 1469.359985 121.017174 2962.52002 128.0495 9694.759766 130.064743 4461.830078 158.059113 1694.859985 168.558136 1370.819946 174.054962 72589.398438 184.075241 2202.070068 202.086258 12799.509766 234.04689 1502.180054 246.075439 7628.609863 252.057693 2302.75 296.048309 2134.050049 310.70401 1565.859985 347.194061 1838.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016279127 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279127 SCANS=4191 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279129 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279129 SCANS=4192 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279130 PEPMASS=311.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-threonine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H22N2O5/c1-3-4-5-8-12(19)17-9-6-7-11(17)14(20)16-13(10(2)18)15(21)22/h1,10-11,13,18H,4-9H2,2H3,(H,16,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=ZLQKYLJETLVDNP-MDZLAQPJSA-N PUBMED=AP_229.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279130 SCANS=4193 55.018829 1571.02002 56.141979 1135.619995 64.116577 1325.949951 68.336899 1555.530029 79.648949 1356.209961 81.049713 1254.22998 135.044128 21063.880859 146.023575 14996.830078 146.059677 4275.439941 146.071854 1871.660034 156.04451 2943.98999 160.075821 2318.48999 161.096085 23181.710938 162.055084 18524.589844 170.060196 5464.319824 174.054916 212647.828125 177.056152 1842.22998 177.074661 1590.449951 181.583984 1517.26001 188.070709 37965.570312 216.065369 81673.726562 234.075226 4214.359863 260.322906 1529.869995 262.107147 31712.210938 311.164917 10190.929688 311.219177 2255.860107 325.839752 1706.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016279133 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279133 SCANS=4194 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279135 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279135 SCANS=4195 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279137 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_229.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279137 SCANS=4196 50.020901 1424.76001 52.720661 1216.52002 53.69791 1289.349976 74.006668 18427.820312 76.124359 1390.719971 86.097054 52450.0 91.054832 21827.169922 92.016899 9024.870117 95.04953 9982.740234 105.978394 3697.669922 107.049461 3490.280029 110.228691 1445.680054 117.995697 1714.310059 119.049438 50387.75 120.011642 29238.509766 121.064888 2903.959961 122.027008 4444.850098 122.924049 1509.170044 123.044243 81887.25 130.005936 1486.959961 131.993912 4694.069824 132.10202 56684.570312 136.075745 266667.65625 141.997894 1915.02002 143.655304 1651.27002 143.974838 1514.72998 144.013519 4635.790039 144.997391 1662.969971 145.990326 2204.699951 146.026901 1832.650024 147.032516 2404.820068 147.044098 39873.449219 148.006256 1943.25 148.042511 10074.349609 151.982574 1815.189941 159.076157 2039.800049 159.952377 2412.189941 164.001495 23440.109375 164.037491 4909.549805 165.054642 237050.5 173.402557 1556.650024 177.962967 4305.509766 177.998917 16329.730469 182.081192 237948.984375 192.032578 61423.660156 194.048111 12930.389648 205.993958 4288.419922 267.010681 4552.77002 267.046143 4114.330078 268.263153 7746.470215 303.661743 1767.150024 305.959351 1597.800049 313.051727 3882.570068 313.320587 3714.25 328.43396 1494.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016279139 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279139 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279139 SCANS=4197 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279141 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279141 SCANS=4198 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279143 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279143 SCANS=4199 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279145 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279145 SCANS=4200 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279147 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_229.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279147 SCANS=4201 51.76239 1062.199951 63.822842 1137.22998 65.140617 1124.5 68.351936 1415.01001 70.065918 71970.953125 90.05558 6823.22998 91.059227 1251.599976 112.129311 1332.329956 116.070938 314016.65625 118.086639 1425.869995 122.027519 2884.919922 151.983871 2125.649902 159.283432 1280.030029 172.042206 1474.900024 228.159134 1761.089966 252.274261 1464.199951 273.162994 1944.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279149 PEPMASS=376.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-arginine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5S/c1-8(20)11(21)18-9(5-7-25-2)12(22)19-10(13(23)24)4-3-6-17-14(15)16/h9-10H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=HNKWRYDFIWYXOJ-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:2969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279149 SCANS=4202 53.385979 1388.050049 53.774448 1584.119995 57.034241 1494.849976 59.9716 1627.420044 65.03923 2001.780029 67.054779 1930.900024 71.086098 4386.069824 74.283348 1479.869995 79.054863 3222.639893 83.577873 1447.800049 88.107857 2201.620117 88.112717 26726.900391 89.039207 12700.549805 92.049873 4713.160156 95.049812 2729.780029 95.060867 33481.46875 95.085007 1550.439941 97.065247 1801.439941 99.080803 2043.109985 107.049896 2002.130005 107.085213 2610.350098 108.0448 5293.799805 109.101044 1837.109985 109.805107 1537.560059 112.087334 25170.660156 116.049858 5918.040039 117.070183 3283.959961 118.06517 2981.350098 121.06485 2603.580078 124.111992 6180.560059 130.065536 2225.459961 131.036392 2572.340088 132.044266 3359.5 132.081421 1755.699951 134.059921 6557.319824 135.080688 2355.169922 138.091492 1956.089966 143.072723 3892.360107 144.044449 711325.5 144.080811 120615.148438 149.047455 8521.429688 156.138535 2791.649902 159.079727 3027.909912 159.091675 3784.26001 161.095261 2023.660034 162.054916 4856.279785 169.076279 4310.160156 170.060745 2547.530029 170.117249 16037.799805 184.133545 2995.860107 185.136337 2283.830078 187.086456 22159.070312 188.034241 78718.8125 189.038223 3119.840088 190.272095 2165.189941 196.07608 3814.459961 199.088058 1819.680054 213.066101 6204.470215 215.118027 2543.189941 216.065765 26623.060547 217.068802 2021.189941 231.077774 2495.459961 240.19606 6225.029785 241.76506 1875.969971 251.125809 8656.030273 252.128601 15259.05957 261.161133 5639.339844 268.463623 2029.130005 269.107635 2098.600098 270.112579 3497.449951 271.173462 2155.139893 272.094269 5791.490234 287.118134 9780.379883 289.178955 8859.919922 290.180176 20182.619141 312.122223 3265.939941 330.127319 3975.909912 335.209808 19122.900391 358.276947 3346.399902 358.316833 2246.870117 376.218811 64783.101562 376.331604 35627.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016279151 PEPMASS=376.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-arginine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5S/c1-8(20)11(21)18-9(5-7-25-2)12(22)19-10(13(23)24)4-3-6-17-14(15)16/h9-10H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10+/m1/s1 INCHIAUX=HNKWRYDFIWYXOJ-ZJUUUORDSA-N PUBMED=AP_229.mzML:scan:2969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279151 SCANS=4203 53.385979 1388.050049 53.774448 1584.119995 57.034241 1494.849976 59.9716 1627.420044 65.03923 2001.780029 67.054779 1930.900024 71.086098 4386.069824 74.283348 1479.869995 79.054863 3222.639893 83.577873 1447.800049 88.107857 2201.620117 88.112717 26726.900391 89.039207 12700.549805 92.049873 4713.160156 95.049812 2729.780029 95.060867 33481.46875 95.085007 1550.439941 97.065247 1801.439941 99.080803 2043.109985 107.049896 2002.130005 107.085213 2610.350098 108.0448 5293.799805 109.101044 1837.109985 109.805107 1537.560059 112.087334 25170.660156 116.049858 5918.040039 117.070183 3283.959961 118.06517 2981.350098 121.06485 2603.580078 124.111992 6180.560059 130.065536 2225.459961 131.036392 2572.340088 132.044266 3359.5 132.081421 1755.699951 134.059921 6557.319824 135.080688 2355.169922 138.091492 1956.089966 143.072723 3892.360107 144.044449 711325.5 144.080811 120615.148438 149.047455 8521.429688 156.138535 2791.649902 159.079727 3027.909912 159.091675 3784.26001 161.095261 2023.660034 162.054916 4856.279785 169.076279 4310.160156 170.060745 2547.530029 170.117249 16037.799805 184.133545 2995.860107 185.136337 2283.830078 187.086456 22159.070312 188.034241 78718.8125 189.038223 3119.840088 190.272095 2165.189941 196.07608 3814.459961 199.088058 1819.680054 213.066101 6204.470215 215.118027 2543.189941 216.065765 26623.060547 217.068802 2021.189941 231.077774 2495.459961 240.19606 6225.029785 241.76506 1875.969971 251.125809 8656.030273 252.128601 15259.05957 261.161133 5639.339844 268.463623 2029.130005 269.107635 2098.600098 270.112579 3497.449951 271.173462 2155.139893 272.094269 5791.490234 287.118134 9780.379883 289.178955 8859.919922 290.180176 20182.619141 312.122223 3265.939941 330.127319 3975.909912 335.209808 19122.900391 358.276947 3346.399902 358.316833 2246.870117 376.218811 64783.101562 376.331604 35627.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016279153 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_229.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279153 SCANS=4204 56.67165 1737.900024 62.119011 1733.790039 62.22282 1499.859985 71.086288 158857.765625 73.029137 13040.389648 74.006622 21796.189453 74.024368 39043.761719 74.990547 2727.590088 76.022087 4411.72998 78.703659 1904.170044 88.03997 4363.049805 92.016808 6717.200195 93.010933 2108.449951 97.065262 3162.280029 98.097076 2365.090088 99.080902 51831.238281 102.985077 10306.610352 105.000771 3299.73999 105.797729 1915.900024 105.824623 1851.27002 107.994057 2421.959961 114.892288 1840.319946 116.107437 3824.939941 120.011574 96739.109375 120.995613 132600.0 122.027191 145338.8125 124.11219 39530.679688 129.367065 2025.180054 131.993561 7012.689941 136.972473 11982.860352 140.106857 4744.97998 145.019547 2104.47998 151.983398 199957.640625 153.999069 60508.910156 168.101852 42443.011719 172.078964 51280.519531 177.998856 31989.960938 186.112366 31122.550781 195.025558 45549.449219 218.084412 1055082.25 220.09996 100756.46875 223.019211 2319.580078 224.004578 2291.429932 241.030823 345814.125 293.098358 15320.339844 307.068359 2094.040039 339.104126 39967.960938 339.178253 6178.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279154 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=KVCJAWKJKITKFL-JSGCOSHPSA-N PUBMED=AP_229.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279154 SCANS=4205 56.013851 1157.25 56.050461 1488.589966 74.374908 1301.089966 77.613861 1544.170044 84.081291 11391.419922 86.097076 29195.580078 91.054878 3816.449951 93.070557 8495.349609 95.049583 1988.660034 98.096863 18279.890625 103.054642 6527.939941 103.123444 11956.610352 108.289963 1478.329956 111.40448 1352.359985 112.112534 1772.380005 115.123703 1698.430054 119.0494 2230.01001 121.065063 335801.96875 123.044022 3367.870117 136.07547 11270.450195 138.091339 83411.546875 139.724823 1520.280029 145.064774 2512.659912 146.059769 1546.25 160.064377 1567.810059 160.075607 8748.94043 162.091309 3335.139893 165.054153 8669.669922 167.105225 4300.209961 168.112991 2813.070068 172.075668 12504.839844 174.091568 2724.800049 182.081345 8640.339844 184.719971 1358.319946 188.071136 2021.709961 189.102478 6003.709961 200.070648 8900.549805 217.097229 4894.490234 246.160568 6003.290039 274.154816 27046.779297 285.158264 1716.880005 289.874054 1669.920044 301.19928 1777.589966 302.18573 24942.849609 319.153625 3867.98999 319.212769 31009.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016279157 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279157 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279157 SCANS=4206 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279158 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279158 SCANS=4207 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279160 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_229.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279160 SCANS=4208 52.227409 1358.349976 55.05518 16826.720703 57.068249 2466.159912 57.070801 37188.691406 59.04987 3417.669922 61.355942 1340.02002 69.070663 2433.340088 70.062302 3252.540039 70.065933 53333.449219 70.069733 2722.600098 71.069344 10613.200195 74.051247 1330.890015 79.456017 1692.619995 81.070503 4658.339844 83.086151 18946.210938 92.553612 3588.199951 95.086052 4682.870117 96.088562 1527.25 98.097153 1478.719971 98.984612 18658.689453 101.096497 37283.921875 109.101372 2580.179932 110.125351 1790.430054 116.0709 147375.859375 117.074371 39571.820312 119.086243 1705.829956 121.101357 2877.090088 123.080673 1595.290039 124.999863 7604.25 135.116287 1758.849976 142.122452 3766.439941 143.0103 21380.740234 144.080765 37121.589844 149.023529 3398.97998 161.107941 1777.97998 191.341736 1600.76001 199.072952 109397.773438 225.088043 2679.149902 243.099045 3061.850098 299.161682 24276.900391 329.348572 2296.5 335.314606 3231.110107 381.319122 68844.203125 399.150299 2813.409912 399.202698 2094.209961 399.252075 3271.25 399.429382 55182.039062 406.247314 1765.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016279162 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_229.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279162 SCANS=4209 52.227409 1358.349976 55.05518 16826.720703 57.068249 2466.159912 57.070801 37188.691406 59.04987 3417.669922 61.355942 1340.02002 69.070663 2433.340088 70.062302 3252.540039 70.065933 53333.449219 70.069733 2722.600098 71.069344 10613.200195 74.051247 1330.890015 79.456017 1692.619995 81.070503 4658.339844 83.086151 18946.210938 92.553612 3588.199951 95.086052 4682.870117 96.088562 1527.25 98.097153 1478.719971 98.984612 18658.689453 101.096497 37283.921875 109.101372 2580.179932 110.125351 1790.430054 116.0709 147375.859375 117.074371 39571.820312 119.086243 1705.829956 121.101357 2877.090088 123.080673 1595.290039 124.999863 7604.25 135.116287 1758.849976 142.122452 3766.439941 143.0103 21380.740234 144.080765 37121.589844 149.023529 3398.97998 161.107941 1777.97998 191.341736 1600.76001 199.072952 109397.773438 225.088043 2679.149902 243.099045 3061.850098 299.161682 24276.900391 329.348572 2296.5 335.314606 3231.110107 381.319122 68844.203125 399.150299 2813.409912 399.202698 2094.209961 399.252075 3271.25 399.429382 55182.039062 406.247314 1765.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016279164 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279164 SCANS=4210 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279166 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279166 SCANS=4211 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279167 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-phenylalanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(2)15(21)19-13(17(24)25)9-14(20)18-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13H,1,8-9H2,2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=QJAHVOHXNXQDLJ-STQMWFEESA-N PUBMED=AP_229.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279167 SCANS=4212 51.694 1203.180054 59.362019 1170.949951 60.84494 1313.930054 61.03957 1470.819946 69.034264 3426.149902 76.04023 1791.569946 95.060822 6871.580078 97.335052 1357.880005 99.044243 2533.439941 104.070976 2608.25 111.782303 1507.790039 112.087852 3483.75 116.070747 5646.02002 118.065666 1420.27002 144.044388 10964.660156 162.05484 2563.25 188.034225 54061.910156 188.164124 1851.810059 216.065292 39138.53125 222.253082 1533.530029 234.076111 9232.570312 240.15979 1651.680054 258.086487 1256.819946 258.11203 28926.859375 296.229523 1700.689941 306.160858 1596.030029 349.199341 1592.300049 349.233459 7231.27002 349.315125 8121.259766 357.290619 1409.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016279169 PEPMASS=343.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-histidine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-3-4-5-6-13(20)19-12(7-11-8-16-9-17-11)14(21)18-10(2)15(22)23/h1,8-10,12H,4-7H2,2H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1 INCHIAUX=BDTNBJDQBHDKRQ-JQWIXIFHSA-N PUBMED=AP_229.mzML:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279169 SCANS=4213 50.768978 1321.0 52.692692 1354.329956 52.75177 1284.890015 65.826073 1206.599976 82.410507 1254.349976 87.044693 2400.929932 108.051224 1371.650024 113.059967 6924.509766 131.069946 4346.600098 134.881714 1535.290039 140.677979 1355.050049 142.235901 1664.099976 149.5811 1644.040039 213.07338 16811.119141 231.956665 1726.949951 239.088913 10746.860352 255.404648 1592.119995 271.676117 1547.5 343.135864 45962.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016279172 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_229.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279172 SCANS=4214 50.016319 2025.72998 51.02179 1974.579956 51.024059 5374.439941 53.039551 2854.879883 57.167061 1840.099976 60.12627 1702.660034 62.598598 2421.199951 74.097252 3950.449951 77.039673 10164.780273 79.054832 20690.429688 91.054672 27798.929688 92.547081 4299.959961 93.070457 42090.570312 95.049606 14901.580078 103.054657 242512.984375 105.045052 5331.589844 105.069656 2436.560059 107.049561 82563.3125 118.065063 4302.390137 119.073387 4883.189941 120.081047 5649853.0 121.065117 7535.830078 131.049194 181444.8125 148.07547 6498.080078 149.059753 158288.265625 166.086258 3183439.25 167.069412 4378.129883 245.733841 2300.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279174 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_229.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279174 SCANS=4215 56.600342 1122.540039 57.036121 1251.76001 63.336948 1549.849976 72.436859 1424.170044 120.081192 2945.679932 166.086212 1912.530029 173.543365 1527.910034 188.068268 87234.09375 288.187103 1530.079956 296.882843 1542.98999 363.179291 1421.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016279176 PEPMASS=376.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-arginine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C14H25N5O5S/c1-8(20)11(21)18-9(4-3-6-17-14(15)16)12(22)19-10(13(23)24)5-7-25-2/h9-10H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=CPXJOGMDAGQNNT-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:2969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279176 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279176 SCANS=4216 53.385979 1388.050049 53.774448 1584.119995 57.034241 1494.849976 59.9716 1627.420044 65.03923 2001.780029 67.054779 1930.900024 71.086098 4386.069824 74.283348 1479.869995 79.054863 3222.639893 83.577873 1447.800049 88.107857 2201.620117 88.112717 26726.900391 89.039207 12700.549805 92.049873 4713.160156 95.049812 2729.780029 95.060867 33481.46875 95.085007 1550.439941 97.065247 1801.439941 99.080803 2043.109985 107.049896 2002.130005 107.085213 2610.350098 108.0448 5293.799805 109.101044 1837.109985 109.805107 1537.560059 112.087334 25170.660156 116.049858 5918.040039 117.070183 3283.959961 118.06517 2981.350098 121.06485 2603.580078 124.111992 6180.560059 130.065536 2225.459961 131.036392 2572.340088 132.044266 3359.5 132.081421 1755.699951 134.059921 6557.319824 135.080688 2355.169922 138.091492 1956.089966 143.072723 3892.360107 144.044449 711325.5 144.080811 120615.148438 149.047455 8521.429688 156.138535 2791.649902 159.079727 3027.909912 159.091675 3784.26001 161.095261 2023.660034 162.054916 4856.279785 169.076279 4310.160156 170.060745 2547.530029 170.117249 16037.799805 184.133545 2995.860107 185.136337 2283.830078 187.086456 22159.070312 188.034241 78718.8125 189.038223 3119.840088 190.272095 2165.189941 196.07608 3814.459961 199.088058 1819.680054 213.066101 6204.470215 215.118027 2543.189941 216.065765 26623.060547 217.068802 2021.189941 231.077774 2495.459961 240.19606 6225.029785 241.76506 1875.969971 251.125809 8656.030273 252.128601 15259.05957 261.161133 5639.339844 268.463623 2029.130005 269.107635 2098.600098 270.112579 3497.449951 271.173462 2155.139893 272.094269 5791.490234 287.118134 9780.379883 289.178955 8859.919922 290.180176 20182.619141 312.122223 3265.939941 330.127319 3975.909912 335.209808 19122.900391 358.276947 3346.399902 358.316833 2246.870117 376.218811 64783.101562 376.331604 35627.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016279178 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_229.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279178 SCANS=4217 56.933571 1160.800049 60.247631 1223.01001 63.084419 1160.849976 69.070747 17194.140625 73.846336 1343.699951 84.044952 6153.470215 86.097054 448795.125 100.501213 1251.47998 107.607727 1427.400024 109.178047 1464.410034 112.039543 2745.090088 114.05555 1888.310059 115.900414 1606.390015 132.10199 487629.53125 140.034073 12829.099609 150.104431 6419.720215 151.435577 1402.839966 152.101364 4057.790039 152.29274 1325.119995 158.0448 31187.830078 163.721222 1490.609985 177.0504 1543.0 188.129486 1443.319946 218.092743 1774.869995 227.042038 1908.219971 244.005676 1696.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016279179 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_229.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279179 SCANS=4218 52.227409 1358.349976 55.05518 16826.720703 57.068249 2466.159912 57.070801 37188.691406 59.04987 3417.669922 61.355942 1340.02002 69.070663 2433.340088 70.062302 3252.540039 70.065933 53333.449219 70.069733 2722.600098 71.069344 10613.200195 74.051247 1330.890015 79.456017 1692.619995 81.070503 4658.339844 83.086151 18946.210938 92.553612 3588.199951 95.086052 4682.870117 96.088562 1527.25 98.097153 1478.719971 98.984612 18658.689453 101.096497 37283.921875 109.101372 2580.179932 110.125351 1790.430054 116.0709 147375.859375 117.074371 39571.820312 119.086243 1705.829956 121.101357 2877.090088 123.080673 1595.290039 124.999863 7604.25 135.116287 1758.849976 142.122452 3766.439941 143.0103 21380.740234 144.080765 37121.589844 149.023529 3398.97998 161.107941 1777.97998 191.341736 1600.76001 199.072952 109397.773438 225.088043 2679.149902 243.099045 3061.850098 299.161682 24276.900391 329.348572 2296.5 335.314606 3231.110107 381.319122 68844.203125 399.150299 2813.409912 399.202698 2094.209961 399.252075 3271.25 399.429382 55182.039062 406.247314 1765.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016279181 PEPMASS=504.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_D-methionine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C25H49N3O5S/c1-3-4-5-6-7-8-9-10-11-12-16-22(29)24(31)27-20(17-19-34-2)23(30)28-21(25(32)33)15-13-14-18-26/h20-22,29H,3-19,26H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/t20-,21+,22?/m1/s1 INCHIAUX=MJBZMSZPNBWKJZ-LKXRKSRJSA-N PUBMED=AP_229.mzML:scan:3006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279181 SCANS=4219 53.261929 1724.430054 74.252388 1842.859985 74.503159 1972.040039 81.070442 5302.200195 83.085579 2705.080078 92.553726 5677.120117 93.070396 6544.620117 95.08596 9586.219727 100.112534 16959.519531 102.128036 6873.25 105.069977 2976.810059 107.085678 8749.030273 109.101547 8646.570312 119.085503 10649.759766 121.101357 22432.359375 123.117447 3786.689941 133.101242 4686.859863 135.116989 17269.230469 144.080597 4337.040039 145.101303 2444.070068 147.116486 4141.509766 147.504471 2623.560059 149.132263 12432.280273 159.116562 2902.969971 161.132446 5440.799805 163.111938 2714.879883 163.148224 8299.700195 175.147995 4968.910156 177.126205 2648.669922 177.163925 5046.310059 189.164062 4549.740234 197.883987 1959.540039 199.149261 2204.98999 203.179352 4860.919922 209.153778 3740.129883 231.175308 2719.330078 237.185699 2991.620117 285.257355 24822.849609 309.257446 11330.459961 327.267181 11006.25 373.308929 13316.089844 504.344543 1290170.375 504.43512 74751.320312 522.350952 5593.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016279183 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_229.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279183 SCANS=4220 50.020901 1424.76001 52.720661 1216.52002 53.69791 1289.349976 74.006668 18427.820312 76.124359 1390.719971 86.097054 52450.0 91.054832 21827.169922 92.016899 9024.870117 95.04953 9982.740234 105.978394 3697.669922 107.049461 3490.280029 110.228691 1445.680054 117.995697 1714.310059 119.049438 50387.75 120.011642 29238.509766 121.064888 2903.959961 122.027008 4444.850098 122.924049 1509.170044 123.044243 81887.25 130.005936 1486.959961 131.993912 4694.069824 132.10202 56684.570312 136.075745 266667.65625 141.997894 1915.02002 143.655304 1651.27002 143.974838 1514.72998 144.013519 4635.790039 144.997391 1662.969971 145.990326 2204.699951 146.026901 1832.650024 147.032516 2404.820068 147.044098 39873.449219 148.006256 1943.25 148.042511 10074.349609 151.982574 1815.189941 159.076157 2039.800049 159.952377 2412.189941 164.001495 23440.109375 164.037491 4909.549805 165.054642 237050.5 173.402557 1556.650024 177.962967 4305.509766 177.998917 16329.730469 182.081192 237948.984375 192.032578 61423.660156 194.048111 12930.389648 205.993958 4288.419922 267.010681 4552.77002 267.046143 4114.330078 268.263153 7746.470215 303.661743 1767.150024 305.959351 1597.800049 313.051727 3882.570068 313.320587 3714.25 328.43396 1494.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016279186 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_229.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279186 SCANS=4221 51.694 1203.180054 59.362019 1170.949951 60.84494 1313.930054 61.03957 1470.819946 69.034264 3426.149902 76.04023 1791.569946 95.060822 6871.580078 97.335052 1357.880005 99.044243 2533.439941 104.070976 2608.25 111.782303 1507.790039 112.087852 3483.75 116.070747 5646.02002 118.065666 1420.27002 144.044388 10964.660156 162.05484 2563.25 188.034225 54061.910156 188.164124 1851.810059 216.065292 39138.53125 222.253082 1533.530029 234.076111 9232.570312 240.15979 1651.680054 258.086487 1256.819946 258.11203 28926.859375 296.229523 1700.689941 306.160858 1596.030029 349.199341 1592.300049 349.233459 7231.27002 349.315125 8121.259766 357.290619 1409.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016279188 PEPMASS=358.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H19N3O5/c1-2-5-16(23)20-15(10-22)17(24)21-14(18(25)26)8-11-9-19-13-7-4-3-6-12(11)13/h3-4,6-7,9,14-15,19,22H,8,10H2,1H3,(H,20,23)(H,21,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=BKMDCROPFRSRRV-LSDHHAIUSA-N PUBMED=AP_229.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279188 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279188 SCANS=4222 53.9589 1157.719971 60.695492 1380.890015 74.006737 1744.890015 80.49897 1394.26001 84.6688 1332.670044 87.460358 1523.699951 88.209999 1460.939941 91.693764 1295.73999 102.292648 1379.920044 110.925697 1501.72998 114.054962 3663.01001 124.039543 11497.620117 130.049393 2732.330078 140.034058 2930.48999 142.049164 3938.389893 158.060104 2477.909912 160.075592 10464.179688 170.060104 3500.300049 182.044785 1831.72998 192.031845 3428.120117 198.055023 4590.75 200.070389 2907.590088 210.054733 4655.149902 222.089584 1534.109985 238.088898 1889.780029 263.080933 1689.0 267.113373 1714.719971 277.096649 10448.540039 279.112823 2405.639893 294.073669 2912.969971 295.107605 5304.009766 305.092468 7349.450195 320.726349 1647.25 323.101135 6621.450195 329.110992 2240.889893 341.112915 132324.390625 358.017914 2523.51001 358.138977 28072.789062 375.75119 1696.0 END IONS BEGIN IONS TITLE=CCMSLIB00016279190 PEPMASS=376.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-arginine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C14H25N5O5S/c1-8(20)11(21)19-14(16)17-6-3-4-9(15)12(22)18-10(13(23)24)5-7-25-2/h9-10H,3-7,15H2,1-2H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=BHLBWZHFXATXJK-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:2969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279190 SCANS=4223 53.385979 1388.050049 53.774448 1584.119995 57.034241 1494.849976 59.9716 1627.420044 65.03923 2001.780029 67.054779 1930.900024 71.086098 4386.069824 74.283348 1479.869995 79.054863 3222.639893 83.577873 1447.800049 88.107857 2201.620117 88.112717 26726.900391 89.039207 12700.549805 92.049873 4713.160156 95.049812 2729.780029 95.060867 33481.46875 95.085007 1550.439941 97.065247 1801.439941 99.080803 2043.109985 107.049896 2002.130005 107.085213 2610.350098 108.0448 5293.799805 109.101044 1837.109985 109.805107 1537.560059 112.087334 25170.660156 116.049858 5918.040039 117.070183 3283.959961 118.06517 2981.350098 121.06485 2603.580078 124.111992 6180.560059 130.065536 2225.459961 131.036392 2572.340088 132.044266 3359.5 132.081421 1755.699951 134.059921 6557.319824 135.080688 2355.169922 138.091492 1956.089966 143.072723 3892.360107 144.044449 711325.5 144.080811 120615.148438 149.047455 8521.429688 156.138535 2791.649902 159.079727 3027.909912 159.091675 3784.26001 161.095261 2023.660034 162.054916 4856.279785 169.076279 4310.160156 170.060745 2547.530029 170.117249 16037.799805 184.133545 2995.860107 185.136337 2283.830078 187.086456 22159.070312 188.034241 78718.8125 189.038223 3119.840088 190.272095 2165.189941 196.07608 3814.459961 199.088058 1819.680054 213.066101 6204.470215 215.118027 2543.189941 216.065765 26623.060547 217.068802 2021.189941 231.077774 2495.459961 240.19606 6225.029785 241.76506 1875.969971 251.125809 8656.030273 252.128601 15259.05957 261.161133 5639.339844 268.463623 2029.130005 269.107635 2098.600098 270.112579 3497.449951 271.173462 2155.139893 272.094269 5791.490234 287.118134 9780.379883 289.178955 8859.919922 290.180176 20182.619141 312.122223 3265.939941 330.127319 3975.909912 335.209808 19122.900391 358.276947 3346.399902 358.316833 2246.870117 376.218811 64783.101562 376.331604 35627.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016279192 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_229.mzML:scan:3532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279192 SCANS=4224 52.023178 1819.839966 60.197208 2072.840088 68.633347 2314.320068 69.070679 2438.530029 72.045174 11552.219727 72.992538 1994.160034 74.097214 17675.820312 76.424744 2025.530029 87.523872 2207.290039 95.085899 2438.449951 97.101341 2314.459961 100.076134 36459.429688 101.803757 1931.01001 103.202164 1950.01001 126.26696 2386.100098 142.122574 11011.169922 156.138229 8938.660156 170.153717 5229.819824 175.056107 2128.73999 198.18399 3230.689941 242.24733 4070.889893 254.247879 3316.909912 336.325714 213957.671875 350.343231 4464.129883 360.858368 2217.840088 519.782043 2231.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016279194 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279194 SCANS=4225 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279196 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279196 SCANS=4226 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279198 PEPMASS=358.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H19N3O5/c1-2-5-16(23)20-15(10-22)17(24)21-14(18(25)26)8-11-9-19-13-7-4-3-6-12(11)13/h3-4,6-7,9,14-15,19,22H,8,10H2,1H3,(H,20,23)(H,21,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=BKMDCROPFRSRRV-GJZGRUSLSA-N PUBMED=AP_229.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279198 SCANS=4227 53.9589 1157.719971 60.695492 1380.890015 74.006737 1744.890015 80.49897 1394.26001 84.6688 1332.670044 87.460358 1523.699951 88.209999 1460.939941 91.693764 1295.73999 102.292648 1379.920044 110.925697 1501.72998 114.054962 3663.01001 124.039543 11497.620117 130.049393 2732.330078 140.034058 2930.48999 142.049164 3938.389893 158.060104 2477.909912 160.075592 10464.179688 170.060104 3500.300049 182.044785 1831.72998 192.031845 3428.120117 198.055023 4590.75 200.070389 2907.590088 210.054733 4655.149902 222.089584 1534.109985 238.088898 1889.780029 263.080933 1689.0 267.113373 1714.719971 277.096649 10448.540039 279.112823 2405.639893 294.073669 2912.969971 295.107605 5304.009766 305.092468 7349.450195 320.726349 1647.25 323.101135 6621.450195 329.110992 2240.889893 341.112915 132324.390625 358.017914 2523.51001 358.138977 28072.789062 375.75119 1696.0 END IONS BEGIN IONS TITLE=CCMSLIB00016279200 PEPMASS=504.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C25H49N3O5S/c1-3-4-5-6-7-8-9-10-11-12-16-22(29)24(31)27-20(15-13-14-18-26)23(30)28-21(25(32)33)17-19-34-2/h20-22,29H,3-19,26H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/t20-,21-,22?/m0/s1 INCHIAUX=IJUMLRXZTLDCNA-LGTSYYJHSA-N PUBMED=AP_229.mzML:scan:3006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279200 SCANS=4228 53.261929 1724.430054 74.252388 1842.859985 74.503159 1972.040039 81.070442 5302.200195 83.085579 2705.080078 92.553726 5677.120117 93.070396 6544.620117 95.08596 9586.219727 100.112534 16959.519531 102.128036 6873.25 105.069977 2976.810059 107.085678 8749.030273 109.101547 8646.570312 119.085503 10649.759766 121.101357 22432.359375 123.117447 3786.689941 133.101242 4686.859863 135.116989 17269.230469 144.080597 4337.040039 145.101303 2444.070068 147.116486 4141.509766 147.504471 2623.560059 149.132263 12432.280273 159.116562 2902.969971 161.132446 5440.799805 163.111938 2714.879883 163.148224 8299.700195 175.147995 4968.910156 177.126205 2648.669922 177.163925 5046.310059 189.164062 4549.740234 197.883987 1959.540039 199.149261 2204.98999 203.179352 4860.919922 209.153778 3740.129883 231.175308 2719.330078 237.185699 2991.620117 285.257355 24822.849609 309.257446 11330.459961 327.267181 11006.25 373.308929 13316.089844 504.344543 1290170.375 504.43512 74751.320312 522.350952 5593.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016279202 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279202 SCANS=4229 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279204 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279204 SCANS=4230 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279206 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_229.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279206 SCANS=4231 51.76239 1062.199951 63.822842 1137.22998 65.140617 1124.5 68.351936 1415.01001 70.065918 71970.953125 90.05558 6823.22998 91.059227 1251.599976 112.129311 1332.329956 116.070938 314016.65625 118.086639 1425.869995 122.027519 2884.919922 151.983871 2125.649902 159.283432 1280.030029 172.042206 1474.900024 228.159134 1761.089966 252.274261 1464.199951 273.162994 1944.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279208 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279208 SCANS=4232 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279210 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279210 SCANS=4233 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279213 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279213 SCANS=4234 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279215 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279215 SCANS=4235 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279217 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_229.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279217 SCANS=4236 55.01889 1509.410034 57.020359 1440.849976 75.351128 1528.130005 84.081337 11043.959961 86.097038 14788.69043 91.054787 50329.988281 95.049606 24188.939453 96.298431 1734.719971 98.105881 1727.459961 101.492798 1650.900024 103.054626 2986.919922 105.044647 2023.050049 107.049698 4873.339844 116.335457 1600.579956 118.065536 4459.580078 119.049431 121332.4375 121.065086 7892.359863 123.044273 171616.09375 123.947777 1684.180054 132.102264 2939.98999 132.328171 1859.400024 136.075745 599476.375 147.044083 89475.773438 147.112946 2243.77002 149.023499 2249.330078 158.026505 3115.080078 160.075241 2192.080078 165.054672 505426.53125 172.075684 7156.990234 173.140869 1766.469971 176.03688 3249.620117 182.081207 495827.15625 186.021591 5117.939941 187.086304 2332.219971 188.037094 5213.290039 189.103149 2496.949951 200.070938 2761.169922 204.032013 7683.810059 209.402328 1950.689941 217.099045 1752.780029 232.026794 3697.560059 289.121948 10306.75 299.104004 4080.5 317.115417 30074.119141 346.175049 6465.649902 363.200958 6776.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016279218 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_229.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279218 SCANS=4237 56.67165 1737.900024 62.119011 1733.790039 62.22282 1499.859985 71.086288 158857.765625 73.029137 13040.389648 74.006622 21796.189453 74.024368 39043.761719 74.990547 2727.590088 76.022087 4411.72998 78.703659 1904.170044 88.03997 4363.049805 92.016808 6717.200195 93.010933 2108.449951 97.065262 3162.280029 98.097076 2365.090088 99.080902 51831.238281 102.985077 10306.610352 105.000771 3299.73999 105.797729 1915.900024 105.824623 1851.27002 107.994057 2421.959961 114.892288 1840.319946 116.107437 3824.939941 120.011574 96739.109375 120.995613 132600.0 122.027191 145338.8125 124.11219 39530.679688 129.367065 2025.180054 131.993561 7012.689941 136.972473 11982.860352 140.106857 4744.97998 145.019547 2104.47998 151.983398 199957.640625 153.999069 60508.910156 168.101852 42443.011719 172.078964 51280.519531 177.998856 31989.960938 186.112366 31122.550781 195.025558 45549.449219 218.084412 1055082.25 220.09996 100756.46875 223.019211 2319.580078 224.004578 2291.429932 241.030823 345814.125 293.098358 15320.339844 307.068359 2094.040039 339.104126 39967.960938 339.178253 6178.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279220 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279220 SCANS=4238 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279222 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279222 SCANS=4239 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279224 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_229.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279224 SCANS=4240 54.414799 1080.72998 55.75864 1129.790039 70.062691 1131.780029 70.065872 7035.919922 72.081512 2329.469971 74.024597 2372.01001 76.329117 1282.089966 81.070602 1223.920044 84.08149 2173.72998 86.096916 1946.560059 87.895729 1230.550049 98.097008 2537.399902 102.055679 4749.919922 110.096786 11273.209961 114.055649 1824.630005 116.070961 12788.200195 128.070496 2096.620117 128.107056 2948.449951 130.08696 2086.560059 142.086166 17394.539062 144.102081 19776.779297 145.133652 5228.700195 153.102097 10087.650391 154.086548 1884.27002 170.154388 5053.790039 179.08194 5233.149902 181.134598 1766.790039 182.11821 6895.799805 197.091751 1459.079956 199.143906 4021.669922 225.123398 15954.860352 240.231583 7208.850098 271.164825 31246.650391 271.23877 1806.380005 271.27594 2488.439941 294.937256 1323.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279227 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_229.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279227 SCANS=4241 55.05505 1739.069946 56.050209 2656.100098 57.071049 1502.280029 58.065899 2365.600098 59.90546 1254.77002 61.718151 1089.369995 64.567749 1392.0 70.065903 23245.150391 71.061348 1249.819946 72.081482 7809.009766 73.378403 1182.280029 74.021118 1370.300049 74.024406 14661.209961 81.070358 1288.650024 84.044884 1495.469971 84.08152 7313.209961 92.554649 1635.319946 96.081093 1909.959961 98.060493 5572.970215 98.096832 10947.129883 99.155197 1245.099976 100.112267 4747.189941 102.055313 25736.970703 110.089561 2847.48999 110.096802 49333.480469 114.055153 6097.060059 116.070877 47144.839844 118.113289 1234.98999 124.075943 1645.160034 128.070557 9450.519531 129.066132 1430.98999 130.086441 3137.330078 135.760452 1854.319946 138.127777 1799.51001 138.823181 1379.949951 142.086243 73030.640625 142.208572 1166.0 144.101898 85166.65625 146.044769 4980.47998 153.102219 42056.988281 154.086029 7765.009766 170.153168 3336.330078 174.075806 4623.339844 179.081314 14363.30957 181.133865 7251.879883 182.117508 21027.839844 197.092621 4958.560059 199.143738 16116.25 202.108078 3257.669922 222.630539 1266.209961 225.123154 61482.980469 227.138474 1822.699951 227.175461 3175.790039 240.231827 5437.069824 271.165039 131329.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016279229 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_229.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279229 SCANS=4242 51.76239 1062.199951 63.822842 1137.22998 65.140617 1124.5 68.351936 1415.01001 70.065918 71970.953125 90.05558 6823.22998 91.059227 1251.599976 112.129311 1332.329956 116.070938 314016.65625 118.086639 1425.869995 122.027519 2884.919922 151.983871 2125.649902 159.283432 1280.030029 172.042206 1474.900024 228.159134 1761.089966 252.274261 1464.199951 273.162994 1944.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016279231 PEPMASS=304.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O5/c1-9(15-11(17)6-8-21-2)12(18)16-10(13(19)20)5-3-4-7-14/h9-10H,3-8,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=QNJFOQPCUJYCCH-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279231 SCANS=4243 56.05027 2695.110107 62.35162 1260.380005 68.623627 1157.439941 70.247849 1248.459961 72.04528 7722.129883 78.016747 1268.5 80.25042 1240.599976 84.044777 3701.159912 88.039902 8391.019531 102.055397 9770.200195 115.086906 70003.820312 116.070908 19467.490234 122.854027 1586.26001 129.102371 4652.839844 130.086212 7745.279785 132.355286 1316.869995 141.065918 7053.459961 143.11795 5746.580078 144.101929 18006.689453 148.031296 1379.390015 159.063171 2817.570068 159.076385 50955.421875 178.957291 1354.650024 185.546249 1405.0 187.107697 93894.773438 201.123611 3024.030029 209.634644 1331.670044 233.149002 6988.470215 267.910339 1414.670044 269.096466 1750.290039 281.167877 1405.920044 285.107819 1453.349976 298.220917 1512.569946 329.215088 1632.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016279232 PEPMASS=304.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H25N3O5/c1-9(13(19)20)15-12(18)10(5-3-4-7-14)16-11(17)6-8-21-2/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=JINWCNYSPJZAHA-UWVGGRQHSA-N PUBMED=AP_229.mzML:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279232 SCANS=4244 56.05027 2695.110107 62.35162 1260.380005 68.623627 1157.439941 70.247849 1248.459961 72.04528 7722.129883 78.016747 1268.5 80.25042 1240.599976 84.044777 3701.159912 88.039902 8391.019531 102.055397 9770.200195 115.086906 70003.820312 116.070908 19467.490234 122.854027 1586.26001 129.102371 4652.839844 130.086212 7745.279785 132.355286 1316.869995 141.065918 7053.459961 143.11795 5746.580078 144.101929 18006.689453 148.031296 1379.390015 159.063171 2817.570068 159.076385 50955.421875 178.957291 1354.650024 185.546249 1405.0 187.107697 93894.773438 201.123611 3024.030029 209.634644 1331.670044 233.149002 6988.470215 267.910339 1414.670044 269.096466 1750.290039 281.167877 1405.920044 285.107819 1453.349976 298.220917 1512.569946 329.215088 1632.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016279235 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_229.mzML:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279235 SCANS=4245 63.956211 1338.459961 73.111969 1393.98999 75.937698 1532.22998 86.097076 1919.089966 88.781479 1193.76001 91.05497 7725.410156 92.548027 1497.890015 93.070412 15051.099609 95.049759 2712.679932 103.054863 11518.339844 108.871109 1502.47998 113.455727 1563.839966 121.065041 287090.8125 130.798492 1560.51001 138.723938 1647.469971 141.094345 1459.459961 146.05983 4884.279785 149.096146 12221.919922 158.172623 1596.219971 164.070511 128089.109375 165.054749 5871.02002 169.051224 1647.72998 177.615372 1694.439941 179.428406 1543.550049 184.169693 2631.179932 192.101669 9154.700195 193.085892 35609.339844 198.185699 2559.47998 201.196884 3942.850098 202.866272 1749.119995 208.060211 23061.869141 226.071045 1873.040039 236.091599 207799.53125 268.263947 2132.310059 282.133698 2596.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016279237 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_229.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279237 SCANS=4246 53.254219 1239.449951 56.0504 63628.570312 61.0084 2514.149902 61.011509 35088.480469 74.024483 4645.290039 74.060783 6781.879883 84.045174 4296.529785 84.081429 3598.310059 85.029053 3698.100098 86.096977 5788.009766 87.026932 12988.980469 94.619118 1457.859985 102.048859 3312.439941 102.055397 49958.300781 104.053284 283188.09375 105.037468 1781.290039 112.03968 1782.540039 112.880966 1637.069946 118.439194 1619.599976 133.03183 330594.4375 138.102692 2975.01001 140.034271 4522.660156 150.058334 617600.0 152.101578 21926.919922 158.044785 6987.22998 158.55748 1787.76001 168.058975 8090.160156 186.069077 6321.430176 302.252228 1656.640015 307.164917 1795.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016279239 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_229.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279239 SCANS=4247 56.933571 1160.800049 60.247631 1223.01001 63.084419 1160.849976 69.070747 17194.140625 73.846336 1343.699951 84.044952 6153.470215 86.097054 448795.125 100.501213 1251.47998 107.607727 1427.400024 109.178047 1464.410034 112.039543 2745.090088 114.05555 1888.310059 115.900414 1606.390015 132.10199 487629.53125 140.034073 12829.099609 150.104431 6419.720215 151.435577 1402.839966 152.101364 4057.790039 152.29274 1325.119995 158.0448 31187.830078 163.721222 1490.609985 177.0504 1543.0 188.129486 1443.319946 218.092743 1774.869995 227.042038 1908.219971 244.005676 1696.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016279241 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)17-7-4-5-10(17)13(20)16-9(14(21)22)8-11(15)18/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,15,18)(H,16,20)(H,21,22)/b6-3+/t9-,10-/m0/s1 INCHIAUX=CYMDVRHEKWIVJF-YEXVBOHQSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279241 SCANS=4248 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279243 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_204.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279243 SCANS=4249 50.953381 1232.589966 69.969612 1405.560059 74.060707 2470.889893 79.108231 1234.680054 84.081421 11705.459961 91.054893 31288.449219 95.049828 12215.330078 95.060913 2505.030029 96.082497 1555.339966 103.05481 2586.530029 107.049667 2591.399902 109.065063 2513.699951 116.966347 6508.859863 119.049454 79501.742188 121.064796 2778.800049 123.044281 110638.398438 136.075745 354609.0625 139.982437 2723.610107 141.997604 3897.52002 144.065018 7070.299805 147.044113 54774.589844 153.997849 1664.599976 165.054642 271216.09375 172.00827 90148.578125 173.987595 2782.429932 182.081177 209141.5625 200.003296 82312.992188 205.148651 1501.310059 237.12326 27033.320312 241.540695 1558.26001 255.044693 4623.370117 255.133377 9924.980469 255.25386 3448.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016279245 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)17-7-4-5-10(17)13(20)16-9(14(21)22)8-11(15)18/h2,9-10H,1,3-8H2,(H2,15,18)(H,16,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=UJSBSJBCTHXYJQ-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279245 SCANS=4250 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279246 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279246 SCANS=4251 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279248 PEPMASS=532.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-tryptophan_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-17-25(34)28(36)31-24(27(35)32-26(20(2)33)29(37)38)18-21-19-30-23-16-14-13-15-22(21)23/h13-16,19-20,24-26,30,33-34H,3-12,17-18H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/t20-,24+,25?,26+/m1/s1 INCHIAUX=FBKRACGKMGFCIK-RYCUWDEASA-N PUBMED=AP_204.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279248 SCANS=4252 53.906311 1546.329956 56.807869 1824.02002 56.852131 1848.48999 57.745941 1785.400024 58.065922 9032.509766 65.541359 1934.290039 70.065918 2537.959961 72.081459 8512.280273 76.378342 2036.400024 84.081444 79370.453125 90.697052 1898.609985 90.896873 2042.339966 101.526978 2233.830078 110.096863 13340.94043 111.345367 1987.910034 112.112442 290913.6875 113.071121 14164.30957 118.065483 4459.819824 124.00415 2037.73999 129.138748 331987.625 130.065536 5772.129883 133.361847 2046.949951 144.044449 48476.910156 144.08078 140096.453125 146.059616 3436.959961 147.91301 2167.330078 150.192413 2347.72998 153.102219 17466.460938 155.117859 198518.96875 162.055481 4718.549805 174.055252 2490.620117 187.087311 4242.120117 199.05014 97672.773438 201.102158 48990.628906 212.175735 7465.879883 226.097519 8223.110352 227.081253 84483.34375 229.202332 34818.929688 244.108795 9025.360352 272.175629 6942.52002 286.135559 3572.5 287.119446 2787.02002 298.154999 38470.640625 346.261536 3599.0 369.169342 14898.379883 372.240234 3202.800049 387.182892 7504.259766 404.207855 3095.429932 440.243652 33879.398438 458.254761 121511.273438 532.339661 76626.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016279250 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=GHJAVEOAJPIQCK-ZHQVELSSSA-N PUBMED=AP_204.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279250 SCANS=4253 84.081337 2475.689941 86.097008 25130.089844 90.977211 3103.48999 102.010231 1983.579956 103.123413 3405.370117 124.005623 1803.349976 130.576553 2144.47998 138.416489 1707.77002 145.101044 2309.889893 159.116501 3671.909912 168.138 2351.330078 171.117462 2178.179932 185.16539 2613.389893 199.14827 3274.080078 209.133194 3755.98999 211.148575 1924.099976 213.163849 3166.409912 220.935196 3054.459961 227.142715 3857.870117 283.725403 1740.189941 288.922455 2232.48999 319.236847 1940.540039 337.251984 5572.279785 422.338501 3053.679932 439.274384 2168.350098 439.368561 26660.529297 457.378448 12841.5 475.390961 9789.230469 493.327911 3845.909912 493.400299 81541.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016279252 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_204.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279252 SCANS=4254 51.278172 1396.180054 57.13443 1075.560059 57.792019 1104.079956 61.90012 1112.540039 70.065918 73311.882812 70.069809 3472.26001 72.081703 1905.640015 74.024483 3335.540039 84.081657 1510.030029 86.097183 2368.330078 90.055603 9118.379883 116.07093 306456.875 118.086159 1618.609985 122.027313 6711.709961 136.086594 1429.099976 151.983414 6159.72998 220.969376 1458.310059 232.026337 1443.599976 273.18634 1492.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016279255 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279255 SCANS=4255 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279257 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_204.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279257 SCANS=4256 59.519421 1222.660034 68.014793 1431.410034 69.070709 11052.540039 72.08181 1983.180054 84.045036 4096.220215 86.097054 320585.3125 114.449608 1707.640015 132.10199 333819.0625 140.034103 10516.570312 158.032394 1106.420044 158.044678 25387.339844 187.061096 1536.52002 218.0923 3230.110107 228.754898 1686.939941 297.509399 1688.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016279259 PEPMASS=683.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-tryptophan_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C39H66N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-36(46)44-35(29-31-30-43-33-25-22-21-24-32(31)33)37(47)45-34(38(48)49)26-23-28-42-39(40)41/h21-22,24-25,30,34-35,43H,2-20,23,26-29H2,1H3,(H,44,46)(H,45,47)(H,48,49)(H4,40,41,42)/t34-,35-/m0/s1 INCHIAUX=PMXJMVDGBWQGDI-PXLJZGITSA-N PUBMED=AP_204.mzML:scan:3433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279259 SCANS=4257 69.007118 1965.449951 75.661171 1836.77002 77.828667 1979.680054 83.410812 1916.939941 90.313026 2062.280029 134.857529 2348.300049 175.119568 2204.530029 250.789902 2148.780029 258.464813 2445.439941 405.627319 1979.420044 441.238098 4055.110107 441.297211 65139.199219 459.30722 4104.470215 683.40448 3511.26001 683.521606 58199.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016279261 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279261 SCANS=4258 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279262 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_204.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279262 SCANS=4259 51.278172 1396.180054 57.13443 1075.560059 57.792019 1104.079956 61.90012 1112.540039 70.065918 73311.882812 70.069809 3472.26001 72.081703 1905.640015 74.024483 3335.540039 84.081657 1510.030029 86.097183 2368.330078 90.055603 9118.379883 116.07093 306456.875 118.086159 1618.609985 122.027313 6711.709961 136.086594 1429.099976 151.983414 6159.72998 220.969376 1458.310059 232.026337 1443.599976 273.18634 1492.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016279263 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279263 SCANS=4260 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279264 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_204.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279264 SCANS=4261 69.070602 4191.330078 71.047081 1133.099976 71.050003 13449.490234 73.771652 1215.630005 82.065468 2388.580078 83.55069 1448.569946 86.096893 3322.189941 90.055458 7108.569824 91.05909 2358.419922 97.287598 1147.52002 98.060577 6057.799805 99.044563 131410.234375 100.671913 1551.650024 102.055611 1950.069946 110.060478 12611.759766 112.075996 15553.75 121.134857 1436.48999 129.102386 73901.117188 130.086151 2046.430054 158.117554 2256.889893 166.122116 4584.799805 167.566742 1266.439941 175.144272 10963.790039 181.133484 10749.179688 189.159714 2143.25 207.218323 1479.790039 209.128372 164519.140625 221.104858 1564.800049 227.138794 90655.328125 255.170776 8443.639648 273.122467 2738.439941 273.218109 2147.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016279266 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_204.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279266 SCANS=4262 69.070602 4191.330078 71.047081 1133.099976 71.050003 13449.490234 73.771652 1215.630005 82.065468 2388.580078 83.55069 1448.569946 86.096893 3322.189941 90.055458 7108.569824 91.05909 2358.419922 97.287598 1147.52002 98.060577 6057.799805 99.044563 131410.234375 100.671913 1551.650024 102.055611 1950.069946 110.060478 12611.759766 112.075996 15553.75 121.134857 1436.48999 129.102386 73901.117188 130.086151 2046.430054 158.117554 2256.889893 166.122116 4584.799805 167.566742 1266.439941 175.144272 10963.790039 181.133484 10749.179688 189.159714 2143.25 207.218323 1479.790039 209.128372 164519.140625 221.104858 1564.800049 227.138794 90655.328125 255.170776 8443.639648 273.122467 2738.439941 273.218109 2147.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016279268 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_204.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279268 SCANS=4263 51.023918 2162.040039 58.992512 1706.609985 60.99165 1784.209961 65.926193 1615.689941 67.651314 1713.640015 74.097351 2445.26001 77.035713 1972.77002 77.039658 8085.450195 78.964172 1903.290039 79.054733 14885.450195 80.050148 1949.969971 91.054642 19410.060547 91.058937 1621.810059 92.547028 3669.01001 93.070473 28995.880859 95.049698 9416.469727 103.05468 176714.984375 107.049507 51586.019531 117.985641 2186.870117 118.064903 4306.720215 119.073578 2342.199951 120.081047 3838223.75 121.065063 3408.090088 131.049225 108982.71875 148.075089 3167.879883 149.059769 98097.867188 166.086258 2087779.375 167.068771 2705.159912 238.157196 1873.900024 302.153717 1985.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016279270 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_204.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279270 SCANS=4264 54.28973 1137.23999 57.234058 1485.359985 59.652809 1432.949951 61.10693 1210.589966 61.112431 1195.949951 61.115971 1176.5 74.88179 1490.650024 76.110733 1282.670044 79.210274 1351.880005 95.522827 1441.709961 112.112831 1816.369995 120.081146 2892.189941 128.050766 1460.969971 129.109329 1569.119995 160.075623 13405.75 164.920624 1871.060059 179.617905 1634.619995 188.068161 154184.703125 222.41893 1654.400024 289.260864 1479.52002 293.729889 1496.839966 353.324738 1621.219971 369.603912 1486.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016279273 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)36-31(27-29-22-24-30(38)25-23-29)34(40)37-32(35(41)42)26-28(2)3/h22-25,28,31-32,38H,4-21,26-27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=DJTURDMCSWSZGH-ACHIHNKUSA-N PUBMED=AP_204.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279273 SCANS=4265 76.450523 1637.630005 77.43132 2037.849976 83.086441 2006.079956 88.112747 12348.740234 92.546913 5227.439941 98.886238 1882.02002 105.070587 4127.080078 107.086647 2550.23999 119.08532 3852.280029 128.107529 3892.419922 142.383438 2138.189941 143.084808 2610.860107 144.080475 4214.560059 147.117035 2347.5 157.100876 3716.600098 159.116684 3789.429932 161.131927 2630.879883 170.154312 10207.660156 183.118439 2212.610107 185.132599 4669.419922 199.150055 3137.439941 209.132812 4500.370117 213.164078 5926.600098 227.143311 2685.340088 227.179672 2900.25 229.195465 2291.600098 241.195587 2176.27002 319.243774 4197.779785 337.217102 2583.300049 337.251892 9305.230469 382.310669 6168.029785 383.314575 11425.679688 424.357269 45855.589844 425.363617 2111.330078 442.36795 3426.889893 556.681824 2266.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016279276 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_204.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279276 SCANS=4266 51.278172 1396.180054 57.13443 1075.560059 57.792019 1104.079956 61.90012 1112.540039 70.065918 73311.882812 70.069809 3472.26001 72.081703 1905.640015 74.024483 3335.540039 84.081657 1510.030029 86.097183 2368.330078 90.055603 9118.379883 116.07093 306456.875 118.086159 1618.609985 122.027313 6711.709961 136.086594 1429.099976 151.983414 6159.72998 220.969376 1458.310059 232.026337 1443.599976 273.18634 1492.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016279278 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)31-23-20-21-25(31)28(33)30-27(29(34)35)24(3)5-2/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,33)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=AGFXZLIKMWXESV-ZHQVELSSSA-N PUBMED=AP_204.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279278 SCANS=4267 84.081337 2475.689941 86.097008 25130.089844 90.977211 3103.48999 102.010231 1983.579956 103.123413 3405.370117 124.005623 1803.349976 130.576553 2144.47998 138.416489 1707.77002 145.101044 2309.889893 159.116501 3671.909912 168.138 2351.330078 171.117462 2178.179932 185.16539 2613.389893 199.14827 3274.080078 209.133194 3755.98999 211.148575 1924.099976 213.163849 3166.409912 220.935196 3054.459961 227.142715 3857.870117 283.725403 1740.189941 288.922455 2232.48999 319.236847 1940.540039 337.251984 5572.279785 422.338501 3053.679932 439.274384 2168.350098 439.368561 26660.529297 457.378448 12841.5 475.390961 9789.230469 493.327911 3845.909912 493.400299 81541.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016279280 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-11(9-22)13(19)17-10(14(20)21)6-4-5-8-15/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=PSMVQJGKSKIFFF-HFCJNZDQSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279280 SCANS=4268 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279283 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279283 SCANS=4269 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279285 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_204.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279285 SCANS=4270 69.070602 4191.330078 71.047081 1133.099976 71.050003 13449.490234 73.771652 1215.630005 82.065468 2388.580078 83.55069 1448.569946 86.096893 3322.189941 90.055458 7108.569824 91.05909 2358.419922 97.287598 1147.52002 98.060577 6057.799805 99.044563 131410.234375 100.671913 1551.650024 102.055611 1950.069946 110.060478 12611.759766 112.075996 15553.75 121.134857 1436.48999 129.102386 73901.117188 130.086151 2046.430054 158.117554 2256.889893 166.122116 4584.799805 167.566742 1266.439941 175.144272 10963.790039 181.133484 10749.179688 189.159714 2143.25 207.218323 1479.790039 209.128372 164519.140625 221.104858 1564.800049 227.138794 90655.328125 255.170776 8443.639648 273.122467 2738.439941 273.218109 2147.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016279287 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279287 SCANS=4271 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279289 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-15-12-11-13-17(22)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=UGGLJOOTHZVUQT-AOIWGVFYSA-N PUBMED=AP_204.mzML:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279289 SCANS=4272 56.64772 1126.599976 57.402039 1231.150024 74.160751 1524.319946 93.070557 1496.23999 102.055183 3224.820068 108.255852 1704.75 113.070663 1885.77002 119.08577 10126.349609 120.088943 4402.089844 121.06517 4888.640137 127.111023 1667.640015 129.303024 1606.569946 130.085846 3839.530029 133.101227 1833.920044 144.080811 4065.909912 155.117493 2580.790039 179.034821 1769.890015 184.169647 1964.170044 191.050018 1857.73999 198.123734 20593.310547 217.622452 1498.310059 224.609879 1579.900024 244.165192 4638.910156 273.141388 2691.790039 324.22699 10471.530273 370.270386 4120.72998 416.271606 2770.110107 416.319336 4149.629883 416.367218 2966.98999 441.700928 1929.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016279291 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279291 SCANS=4273 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279293 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279293 SCANS=4274 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279295 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h4-10,12,14H,3,11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=ZUNTTZVJIPFOOD-USZOJTKQSA-N PUBMED=AP_204.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279295 SCANS=4275 57.8764 1219.400024 63.865799 1305.810059 66.253418 1396.73999 70.107681 1537.589966 70.523422 1425.900024 77.039719 1421.199951 82.818077 1336.459961 83.828293 1405.72998 84.081429 9818.669922 86.097076 19293.919922 91.054733 2406.120117 92.548126 1959.359985 93.07032 4330.160156 98.096848 16588.779297 103.054527 3757.780029 103.123337 13269.910156 112.112679 1586.73999 119.04911 1793.569946 119.349937 1326.47998 121.065018 176138.734375 123.043602 1861.439941 129.138351 1754.439941 135.276962 1376.780029 136.075577 7063.410156 138.0914 48324.710938 144.081024 1435.579956 145.064987 2591.590088 148.942551 1536.040039 160.075424 7640.169922 162.091202 2069.179932 165.054428 7498.319824 172.075684 13548.80957 182.080811 4754.220215 185.812393 1553.660034 186.45079 1458.050049 188.071518 1794.75 189.102219 6260.069824 200.07077 12698.660156 202.878754 1645.530029 217.096924 6508.430176 247.00322 1429.209961 285.160034 2895.030029 301.202209 2366.679932 302.185913 27825.380859 319.153442 4829.779785 319.212524 21098.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016279297 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279297 SCANS=4276 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279299 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279299 SCANS=4277 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279301 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)18-12(3)16(21)19-14(17(22)23)10-13-8-6-5-7-9-13/h4-9,12,14H,10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=HNBHWENQHMZTSZ-LMXVOCTKSA-N PUBMED=AP_204.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279301 SCANS=4278 57.8764 1219.400024 63.865799 1305.810059 66.253418 1396.73999 70.107681 1537.589966 70.523422 1425.900024 77.039719 1421.199951 82.818077 1336.459961 83.828293 1405.72998 84.081429 9818.669922 86.097076 19293.919922 91.054733 2406.120117 92.548126 1959.359985 93.07032 4330.160156 98.096848 16588.779297 103.054527 3757.780029 103.123337 13269.910156 112.112679 1586.73999 119.04911 1793.569946 119.349937 1326.47998 121.065018 176138.734375 123.043602 1861.439941 129.138351 1754.439941 135.276962 1376.780029 136.075577 7063.410156 138.0914 48324.710938 144.081024 1435.579956 145.064987 2591.590088 148.942551 1536.040039 160.075424 7640.169922 162.091202 2069.179932 165.054428 7498.319824 172.075684 13548.80957 182.080811 4754.220215 185.812393 1553.660034 186.45079 1458.050049 188.071518 1794.75 189.102219 6260.069824 200.07077 12698.660156 202.878754 1645.530029 217.096924 6508.430176 247.00322 1429.209961 285.160034 2895.030029 301.202209 2366.679932 302.185913 27825.380859 319.153442 4829.779785 319.212524 21098.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016279303 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-16(23)13-14(20)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,25)/t14-,15-/m0/s1 INCHIAUX=MCKYCLIWKRKXAU-GJZGRUSLSA-N PUBMED=AP_204.mzML:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279303 SCANS=4279 52.345379 1158.859985 55.223831 1329.48999 61.405251 1327.76001 63.590771 1461.0 98.060463 3602.26001 102.055344 4216.290039 103.079407 1435.25 113.071274 8999.980469 130.085907 2861.100098 149.619202 1583.400024 152.106766 11566.990234 155.118073 9425.089844 156.102264 1643.209961 198.123749 59888.761719 199.108078 3395.47998 214.346756 1433.619995 227.138962 4029.51001 244.166 5159.27002 267.945709 2049.800049 292.165009 25309.130859 338.206482 12826.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016279305 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_204.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279305 SCANS=4280 50.953381 1232.589966 69.969612 1405.560059 74.060707 2470.889893 79.108231 1234.680054 84.081421 11705.459961 91.054893 31288.449219 95.049828 12215.330078 95.060913 2505.030029 96.082497 1555.339966 103.05481 2586.530029 107.049667 2591.399902 109.065063 2513.699951 116.966347 6508.859863 119.049454 79501.742188 121.064796 2778.800049 123.044281 110638.398438 136.075745 354609.0625 139.982437 2723.610107 141.997604 3897.52002 144.065018 7070.299805 147.044113 54774.589844 153.997849 1664.599976 165.054642 271216.09375 172.00827 90148.578125 173.987595 2782.429932 182.081177 209141.5625 200.003296 82312.992188 205.148651 1501.310059 237.12326 27033.320312 241.540695 1558.26001 255.044693 4623.370117 255.133377 9924.980469 255.25386 3448.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016279307 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_204.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279307 SCANS=4281 55.866638 1074.640015 56.050308 9613.290039 60.33284 1189.939941 61.011459 3878.76001 75.033333 1411.599976 84.081482 1291.699951 86.096916 6014.209961 87.026672 2577.110107 95.061279 1315.630005 99.816856 1336.219971 102.05555 9607.540039 104.053253 52646.519531 112.112556 3172.600098 132.102005 3970.030029 133.03183 67048.320312 139.039261 1477.530029 145.096802 3404.320068 150.05835 140391.0 152.101273 2170.419922 152.991745 1377.01001 168.059097 3409.02002 173.249756 1366.160034 186.069962 3115.48999 194.049698 1566.630005 210.044006 1436.530029 238.038376 3758.459961 244.339539 1625.52002 256.049133 6047.470215 307.166504 2180.929932 307.270569 2746.48999 323.703949 1815.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016279309 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279309 SCANS=4282 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279311 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_204.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279311 SCANS=4283 55.398361 1353.209961 56.965618 1652.77002 62.54924 1385.660034 64.437088 1301.98999 75.487938 1454.369995 81.023781 1684.469971 84.081497 1463.22998 86.097023 2057.080078 91.054787 2669.889893 95.04982 1570.719971 99.044403 1670.780029 102.213112 1297.650024 119.04937 9613.900391 121.065224 1615.119995 123.04422 14914.330078 136.07579 47098.371094 136.086075 3160.320068 147.043793 7471.620117 165.054703 41481.171875 167.884048 1402.290039 167.931183 1365.790039 182.081161 41035.011719 189.926804 1295.780029 192.034698 2241.290039 194.049576 2692.139893 199.636185 1606.97998 212.059372 2822.51001 218.047729 2166.659912 233.5383 1310.75 238.038971 8510.240234 254.803024 1866.560059 256.048798 12764.089844 266.034119 5590.0 274.056244 1634.660034 284.419495 1415.959961 293.0802 2247.530029 333.799377 1614.310059 339.241455 2164.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016279313 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)17-11(9-22)13(19)16-8-5-4-6-10(15)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=LNAJJYRNLWIHLH-HFCJNZDQSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279313 SCANS=4284 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279315 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_204.mzML:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279315 SCANS=4285 51.852551 1058.079956 67.086487 1236.800049 71.086189 1619.560059 88.112556 2117.840088 89.059883 2226.340088 98.060623 1814.930054 102.055077 2689.199951 113.071426 8848.700195 114.054901 1591.819946 118.651993 1732.01001 130.085831 1999.910034 130.795151 1759.0 133.085739 5261.589844 144.080353 1797.48999 150.279282 1531.569946 155.117645 16315.700195 156.138351 22271.359375 172.076126 3711.449951 189.101868 11478.040039 198.123642 108683.03125 200.070374 3557.379883 227.138687 2280.840088 244.164886 10261.459961 248.023102 1560.780029 257.431976 1529.77002 273.157288 2525.72998 284.473724 1863.550049 287.175049 2734.810059 290.209503 2344.850098 296.196075 11383.0 342.238403 11028.009766 388.258606 4260.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016279317 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)26-19(17-20(24)27)22(29)25-18(2)23(30)31/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,29)(H,26,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=KHEGMKYEVBVMPL-OALUTQOASA-N PUBMED=AP_204.mzML:scan:3045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279317 SCANS=4286 55.054989 18166.210938 67.055023 59175.480469 68.058197 12961.900391 69.070763 32299.179688 70.073997 4565.509766 71.08593 6504.27002 77.039452 5917.169922 79.054893 22760.859375 80.058273 8321.700195 81.070587 93128.15625 82.073952 21195.890625 83.049797 4799.069824 83.086067 24934.710938 84.089287 8236.700195 85.065376 6839.75 88.112282 5701.189941 89.03904 6910.779785 91.05484 28517.779297 92.058121 11603.290039 92.553658 8997.700195 93.070427 32028.539062 94.073677 13477.990234 95.086113 100574.148438 96.089684 27906.800781 97.065353 9431.650391 97.101852 23067.970703 98.060577 7929.120117 98.097031 4294.299805 98.104889 7976.870117 103.054703 9309.179688 105.069847 24927.330078 107.086357 27043.75 108.089546 6564.649902 109.101532 47963.449219 110.104919 17169.669922 111.080711 7679.75 112.083794 5677.939941 115.054321 29556.910156 116.057259 6273.22998 117.057732 9890.209961 117.070168 169348.875 118.065376 19154.089844 118.073517 72679.546875 119.068787 9516.150391 119.085678 19343.5 121.101173 23595.410156 122.104523 11383.339844 123.117264 26550.820312 124.119873 9112.679688 128.049789 5878.589844 129.052597 6680.629883 130.065109 79370.578125 131.069214 27760.25 132.08078 72289.59375 133.084991 30752.019531 133.101028 31111.800781 134.105026 13441.900391 135.116669 10251.75 136.120407 6919.430176 137.095566 7302.310059 137.132111 12259.330078 143.073181 108285.367188 144.080841 10441321.0 145.084259 5833941.0 146.068237 15273.450195 146.09639 7052.089844 147.116959 12941.799805 148.120255 11673.030273 149.132111 11954.469727 150.136368 8915.780273 151.148651 7033.370117 155.059494 28043.259766 156.063675 13530.089844 156.08078 51426.710938 157.08432 35131.589844 158.060638 10661.269531 158.096817 19474.220703 159.090561 47987.339844 160.094589 34792.320312 161.107269 899463.8125 162.110764 493185.25 163.147949 13996.900391 164.15123 5693.959961 168.080673 19024.560547 168.735153 5687.27002 169.085052 8744.820312 170.09642 18576.929688 171.09967 15451.980469 172.075882 16232.5 173.078644 9137.759766 175.1483 8558.990234 176.150299 5166.399902 179.179642 10046.900391 180.182037 8223.990234 181.086212 5417.5 182.09584 13893.75 183.1008 16988.789062 184.111404 14138.19043 185.115128 13756.669922 195.102158 4948.509766 196.111801 12351.709961 197.116074 7870.850098 198.092117 7104.899902 199.131439 5989.339844 211.133972 5074.359863 212.141754 5442.720215 226.159302 9606.639648 227.161697 5489.850098 240.174561 13616.879883 241.178253 28351.960938 245.226212 15657.790039 246.230179 37844.949219 254.189285 6796.959961 255.192749 11837.860352 263.237213 14563.200195 264.240692 30852.859375 269.207031 7169.589844 280.206085 7401.759766 280.262726 15239.240234 281.172455 10135.259766 281.266205 26871.240234 283.226746 6653.890137 297.197815 5837.52002 298.199646 10369.589844 306.278717 16129.910156 307.282227 34079.730469 309.241333 6999.890137 312.214081 9497.94043 323.219299 5467.160156 323.255035 6001.399902 328.247131 7486.52002 368.044342 4784.680176 379.320038 19296.970703 389.304779 9651.629883 395.311218 9532.589844 406.330139 5263.330078 407.31369 406498.21875 424.340057 1199831.125 442.33078 18206.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016279319 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-isoleucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-23-26(32)30-27(28(33)34)24(3)5-2/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,27-/m0/s1 INCHIAUX=SCQYAFKBRUTQRS-UFZATIKXSA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279319 SCANS=4287 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279321 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_204.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279321 SCANS=4288 53.348381 1362.660034 61.653309 1411.0 69.070602 3159.149902 70.066254 1728.089966 76.175819 1553.170044 86.097069 122814.34375 91.054779 46543.679688 92.55307 2445.22998 93.070419 1831.630005 95.049599 21590.259766 103.054527 3403.889893 107.049438 3346.77002 109.064827 2874.659912 111.423782 1647.170044 112.112556 1950.339966 118.065163 2243.040039 119.049423 120419.523438 121.065063 4479.600098 123.044243 173410.09375 129.13826 1860.060059 132.102051 105831.546875 136.075729 562316.5625 144.081345 2050.719971 147.044022 80592.289062 165.054642 461661.9375 182.081146 399687.34375 196.505112 1507.099976 268.263519 4790.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279323 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_204.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279323 SCANS=4289 51.023918 2162.040039 58.992512 1706.609985 60.99165 1784.209961 65.926193 1615.689941 67.651314 1713.640015 74.097351 2445.26001 77.035713 1972.77002 77.039658 8085.450195 78.964172 1903.290039 79.054733 14885.450195 80.050148 1949.969971 91.054642 19410.060547 91.058937 1621.810059 92.547028 3669.01001 93.070473 28995.880859 95.049698 9416.469727 103.05468 176714.984375 107.049507 51586.019531 117.985641 2186.870117 118.064903 4306.720215 119.073578 2342.199951 120.081047 3838223.75 121.065063 3408.090088 131.049225 108982.71875 148.075089 3167.879883 149.059769 98097.867188 166.086258 2087779.375 167.068771 2705.159912 238.157196 1873.900024 302.153717 1985.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016279324 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_204.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279324 SCANS=4290 54.28973 1137.23999 57.234058 1485.359985 59.652809 1432.949951 61.10693 1210.589966 61.112431 1195.949951 61.115971 1176.5 74.88179 1490.650024 76.110733 1282.670044 79.210274 1351.880005 95.522827 1441.709961 112.112831 1816.369995 120.081146 2892.189941 128.050766 1460.969971 129.109329 1569.119995 160.075623 13405.75 164.920624 1871.060059 179.617905 1634.619995 188.068161 154184.703125 222.41893 1654.400024 289.260864 1479.52002 293.729889 1496.839966 353.324738 1621.219971 369.603912 1486.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016279326 PEPMASS=573.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=KFZIFCIAINBGCG-TWGOSUNFSA-N PUBMED=AP_204.mzML:scan:2812 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279326 SCANS=4291 54.771198 1507.359985 78.96048 1932.079956 90.539848 1807.380005 91.055367 1927.910034 92.546577 9181.610352 93.070374 3241.050049 100.076134 5306.029785 105.070213 3013.659912 109.100761 2422.0 119.086143 4046.449951 121.06498 66013.21875 121.100471 2121.169922 131.085464 4006.649902 133.100998 3309.97998 133.819351 2369.370117 135.117004 2050.040039 136.075317 3596.300049 138.091446 38183.300781 143.084854 3105.290039 145.101044 3251.800049 147.117294 3094.139893 157.101318 3846.209961 159.117142 5610.830078 161.132904 2627.330078 171.116364 2659.389893 183.117355 3887.389893 185.132416 5261.330078 199.148071 6953.540039 199.932419 1962.859985 209.132324 5980.27002 211.147827 3554.639893 213.163696 8562.280273 220.133591 18892.519531 225.163055 3213.699951 227.142273 4042.320068 227.179489 8587.25 241.195129 5365.129883 260.162811 3330.860107 293.226013 2384.050049 295.242706 3579.360107 303.945068 2279.659912 319.24234 8021.200195 337.251648 22112.75 364.228241 2689.860107 391.984009 2498.080078 474.336731 140578.953125 492.347382 31695.400391 510.356628 8071.850098 528.36438 7476.850098 573.389526 2224.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016279329 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_204.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279329 SCANS=4292 69.070602 4191.330078 71.047081 1133.099976 71.050003 13449.490234 73.771652 1215.630005 82.065468 2388.580078 83.55069 1448.569946 86.096893 3322.189941 90.055458 7108.569824 91.05909 2358.419922 97.287598 1147.52002 98.060577 6057.799805 99.044563 131410.234375 100.671913 1551.650024 102.055611 1950.069946 110.060478 12611.759766 112.075996 15553.75 121.134857 1436.48999 129.102386 73901.117188 130.086151 2046.430054 158.117554 2256.889893 166.122116 4584.799805 167.566742 1266.439941 175.144272 10963.790039 181.133484 10749.179688 189.159714 2143.25 207.218323 1479.790039 209.128372 164519.140625 221.104858 1564.800049 227.138794 90655.328125 255.170776 8443.639648 273.122467 2738.439941 273.218109 2147.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016279331 PEPMASS=573.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)36-32(27(2)3)33(39)35-30(34(40)41)26-28-22-24-29(37)25-23-28/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,39)(H,36,38)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=QJSDRDAJUGWKLF-TWGOSUNFSA-N PUBMED=AP_204.mzML:scan:2812 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279331 SCANS=4293 54.771198 1507.359985 78.96048 1932.079956 90.539848 1807.380005 91.055367 1927.910034 92.546577 9181.610352 93.070374 3241.050049 100.076134 5306.029785 105.070213 3013.659912 109.100761 2422.0 119.086143 4046.449951 121.06498 66013.21875 121.100471 2121.169922 131.085464 4006.649902 133.100998 3309.97998 133.819351 2369.370117 135.117004 2050.040039 136.075317 3596.300049 138.091446 38183.300781 143.084854 3105.290039 145.101044 3251.800049 147.117294 3094.139893 157.101318 3846.209961 159.117142 5610.830078 161.132904 2627.330078 171.116364 2659.389893 183.117355 3887.389893 185.132416 5261.330078 199.148071 6953.540039 199.932419 1962.859985 209.132324 5980.27002 211.147827 3554.639893 213.163696 8562.280273 220.133591 18892.519531 225.163055 3213.699951 227.142273 4042.320068 227.179489 8587.25 241.195129 5365.129883 260.162811 3330.860107 293.226013 2384.050049 295.242706 3579.360107 303.945068 2279.659912 319.24234 8021.200195 337.251648 22112.75 364.228241 2689.860107 391.984009 2498.080078 474.336731 140578.953125 492.347382 31695.400391 510.356628 8071.850098 528.36438 7476.850098 573.389526 2224.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016279333 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)36-31(27-29-23-25-30(38)26-24-29)34(40)37-33(35(41)42)28(3)5-2/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=YJMVCTAXGIXUGC-APGVRMINSA-N PUBMED=AP_204.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279333 SCANS=4294 76.450523 1637.630005 77.43132 2037.849976 83.086441 2006.079956 88.112747 12348.740234 92.546913 5227.439941 98.886238 1882.02002 105.070587 4127.080078 107.086647 2550.23999 119.08532 3852.280029 128.107529 3892.419922 142.383438 2138.189941 143.084808 2610.860107 144.080475 4214.560059 147.117035 2347.5 157.100876 3716.600098 159.116684 3789.429932 161.131927 2630.879883 170.154312 10207.660156 183.118439 2212.610107 185.132599 4669.419922 199.150055 3137.439941 209.132812 4500.370117 213.164078 5926.600098 227.143311 2685.340088 227.179672 2900.25 229.195465 2291.600098 241.195587 2176.27002 319.243774 4197.779785 337.217102 2583.300049 337.251892 9305.230469 382.310669 6168.029785 383.314575 11425.679688 424.357269 45855.589844 425.363617 2111.330078 442.36795 3426.889893 556.681824 2266.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016279335 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279335 SCANS=4295 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279337 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-asparagine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-11(18)16-12(19)8-9(15)13(20)17-7-4-5-10(17)14(21)22/h3,6,9-10H,2,4-5,7-8,15H2,1H3,(H,21,22)(H,16,18,19)/b6-3+/t9-,10-/m0/s1 INCHIAUX=WIFNJBWGXXWLNZ-YEXVBOHQSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279337 SCANS=4296 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279339 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_204.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279339 SCANS=4297 55.7034 969.22998 65.886002 976.330017 70.065948 45357.351562 72.615334 1189.420044 74.024368 1225.709961 76.833618 1032.76001 86.060783 2427.72998 90.055649 2258.719971 90.439323 1098.390015 92.546944 1440.339966 96.045082 1562.22998 98.097054 9409.389648 102.755524 1259.199951 112.112747 1254.01001 113.07132 34649.25 114.055313 26027.029297 114.062851 1692.77002 121.064636 1328.660034 126.126137 1248.540039 133.739548 1326.52002 139.050079 6455.330078 141.065567 6475.660156 141.102615 3442.439941 142.086365 127175.960938 159.077026 1717.459961 171.199738 1188.469971 184.097351 1931.880005 185.093063 5433.939941 187.108322 3436.429932 213.089111 1798.859985 231.097687 11792.160156 248.068069 3664.820068 248.138153 1972.0 252.979691 1486.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016279341 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-alanine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-6(15)3-4-9(16)13-8(5-14)10(17)12-7(2)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=GOLJFDWHVYBCMJ-JGVFFNPUSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279341 SCANS=4298 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279343 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-11(9-22)13(19)17-10(14(20)21)6-4-5-8-15/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=JWNFCSZWUPJWFR-QWRGUYRKSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279343 SCANS=4299 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279345 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279345 SCANS=4300 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279347 PEPMASS=576.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=N)N INCHI=InChI=1S/C30H53N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)37(30(32)33)20-17-18-25(31)28(39)36-26(29(40)41)21-24-22-34-23-35-24/h9-10,22-23,25-26H,2-8,11-21,31H2,1H3,(H3,32,33)(H,34,35)(H,36,39)(H,40,41)/b10-9-/t25-,26-/m0/s1 INCHIAUX=BNQLMCLIJYDYOV-WMCXYWROSA-N PUBMED=AP_204.mzML:scan:3110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279347 SCANS=4301 56.376541 1613.290039 64.171387 1674.76001 69.070663 1943.23999 71.086128 9185.610352 71.08947 1762.98999 81.070534 5627.950195 86.096962 5030.890137 88.112709 35052.058594 91.054787 3260.5 92.546333 6220.040039 93.070389 5700.060059 93.965843 1972.550049 95.085953 4068.209961 105.070328 3950.52002 107.0858 4330.830078 109.101593 3718.379883 119.085869 14183.160156 121.064857 9845.69043 121.101196 4356.560059 126.128258 4246.649902 131.085556 8133.72998 133.101303 4530.52002 135.116638 2477.47998 140.050781 1798.75 142.122406 3939.77002 143.085541 4633.259766 145.101379 11293.540039 147.117065 6498.459961 149.131699 2398.22998 155.084778 1976.829956 157.100967 9779.480469 159.116821 14345.019531 169.101593 2357.179932 170.154007 33514.691406 171.116684 8699.669922 173.13269 2762.050049 183.116943 6377.089844 185.09642 2760.120117 185.132492 9710.349609 187.147934 3851.110107 196.168579 2195.919922 197.134171 2772.120117 199.148514 14300.55957 201.125153 2054.580078 201.164062 3611.629883 209.132248 15973.0 210.185333 4751.290039 211.146851 4401.069824 213.163406 10685.55957 224.200378 2347.469971 225.162964 2414.439941 227.142731 8849.0 227.179153 8253.910156 241.195099 3740.209961 295.241577 3502.73999 314.245392 1975.790039 319.242615 7952.899902 336.266052 2013.890015 337.251862 21132.380859 424.301331 4239.129883 424.357147 70096.023438 442.369812 2806.26001 474.358398 3707.540039 567.834778 2328.040039 576.418396 8719.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016279348 PEPMASS=576.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=N)N INCHI=InChI=1S/C30H53N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)37(30(32)33)20-17-18-25(31)28(39)36-26(29(40)41)21-24-22-34-23-35-24/h9-10,22-23,25-26H,2-8,11-21,31H2,1H3,(H3,32,33)(H,34,35)(H,36,39)(H,40,41)/b10-9-/t25-,26-/m0/s1 INCHIAUX=BNQLMCLIJYDYOV-WMCXYWROSA-N PUBMED=AP_204.mzML:scan:3033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279348 SCANS=4302 50.032539 1478.109985 51.545071 1701.089966 53.21653 1823.469971 56.924461 1404.589966 57.29887 1770.869995 68.798119 1660.650024 69.034317 2218.52002 71.086433 5820.509766 74.167633 1614.530029 74.732529 1852.699951 81.070808 4087.77002 86.097153 2705.51001 88.112831 24727.509766 92.547096 3413.590088 93.070969 2504.719971 95.086143 2742.669922 97.101433 1752.839966 105.070663 5334.790039 107.08606 3206.659912 113.060333 3807.959961 119.086304 4893.609863 121.06601 3110.629883 122.547813 1894.02002 133.101517 4261.660156 135.116867 2101.429932 141.714447 1770.569946 143.085876 4788.859863 144.081223 6953.649902 145.101212 3979.669922 147.116623 4979.029785 149.942505 2227.25 157.101837 7510.330078 159.117294 9808.290039 161.133377 3175.840088 170.153931 22585.380859 171.117615 5116.970215 184.172073 2080.689941 185.132416 3222.570068 186.148865 2899.0 199.148376 7110.220215 209.133179 4430.22998 210.186447 3800.01001 211.149475 2677.669922 213.164551 8567.660156 227.143311 3867.409912 227.180206 6576.100098 241.196167 4367.379883 254.696472 1884.349976 295.242584 4742.319824 319.24292 7249.959961 337.252075 13784.860352 382.313232 2354.689941 397.851837 2207.590088 424.357056 56611.421875 442.368774 4900.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016279350 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25(2)3)30(35)33-29(26(4)5)31(36)37/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=SEFJAYPXNVHQIB-MFGUWNJPSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279350 SCANS=4303 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279353 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_204.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279353 SCANS=4304 55.7034 969.22998 65.886002 976.330017 70.065948 45357.351562 72.615334 1189.420044 74.024368 1225.709961 76.833618 1032.76001 86.060783 2427.72998 90.055649 2258.719971 90.439323 1098.390015 92.546944 1440.339966 96.045082 1562.22998 98.097054 9409.389648 102.755524 1259.199951 112.112747 1254.01001 113.07132 34649.25 114.055313 26027.029297 114.062851 1692.77002 121.064636 1328.660034 126.126137 1248.540039 133.739548 1326.52002 139.050079 6455.330078 141.065567 6475.660156 141.102615 3442.439941 142.086365 127175.960938 159.077026 1717.459961 171.199738 1188.469971 184.097351 1931.880005 185.093063 5433.939941 187.108322 3436.429932 213.089111 1798.859985 231.097687 11792.160156 248.068069 3664.820068 248.138153 1972.0 252.979691 1486.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016279355 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279355 SCANS=4305 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279357 PEPMASS=576.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H53N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)36-25(18-17-20-34-30(31)32)28(39)37-26(29(40)41)21-24-22-33-23-35-24/h9-10,22-23,25-26H,2-8,11-21H2,1H3,(H,33,35)(H,36,38)(H,37,39)(H,40,41)(H4,31,32,34)/b10-9-/t25-,26-/m0/s1 INCHIAUX=NQOVPQQMOLXNMK-WMCXYWROSA-N PUBMED=AP_204.mzML:scan:3110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279357 SCANS=4306 56.376541 1613.290039 64.171387 1674.76001 69.070663 1943.23999 71.086128 9185.610352 71.08947 1762.98999 81.070534 5627.950195 86.096962 5030.890137 88.112709 35052.058594 91.054787 3260.5 92.546333 6220.040039 93.070389 5700.060059 93.965843 1972.550049 95.085953 4068.209961 105.070328 3950.52002 107.0858 4330.830078 109.101593 3718.379883 119.085869 14183.160156 121.064857 9845.69043 121.101196 4356.560059 126.128258 4246.649902 131.085556 8133.72998 133.101303 4530.52002 135.116638 2477.47998 140.050781 1798.75 142.122406 3939.77002 143.085541 4633.259766 145.101379 11293.540039 147.117065 6498.459961 149.131699 2398.22998 155.084778 1976.829956 157.100967 9779.480469 159.116821 14345.019531 169.101593 2357.179932 170.154007 33514.691406 171.116684 8699.669922 173.13269 2762.050049 183.116943 6377.089844 185.09642 2760.120117 185.132492 9710.349609 187.147934 3851.110107 196.168579 2195.919922 197.134171 2772.120117 199.148514 14300.55957 201.125153 2054.580078 201.164062 3611.629883 209.132248 15973.0 210.185333 4751.290039 211.146851 4401.069824 213.163406 10685.55957 224.200378 2347.469971 225.162964 2414.439941 227.142731 8849.0 227.179153 8253.910156 241.195099 3740.209961 295.241577 3502.73999 314.245392 1975.790039 319.242615 7952.899902 336.266052 2013.890015 337.251862 21132.380859 424.301331 4239.129883 424.357147 70096.023438 442.369812 2806.26001 474.358398 3707.540039 567.834778 2328.040039 576.418396 8719.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016279359 PEPMASS=576.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H53N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)36-25(18-17-20-34-30(31)32)28(39)37-26(29(40)41)21-24-22-33-23-35-24/h9-10,22-23,25-26H,2-8,11-21H2,1H3,(H,33,35)(H,36,38)(H,37,39)(H,40,41)(H4,31,32,34)/b10-9-/t25-,26-/m0/s1 INCHIAUX=NQOVPQQMOLXNMK-WMCXYWROSA-N PUBMED=AP_204.mzML:scan:3033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279359 SCANS=4307 50.032539 1478.109985 51.545071 1701.089966 53.21653 1823.469971 56.924461 1404.589966 57.29887 1770.869995 68.798119 1660.650024 69.034317 2218.52002 71.086433 5820.509766 74.167633 1614.530029 74.732529 1852.699951 81.070808 4087.77002 86.097153 2705.51001 88.112831 24727.509766 92.547096 3413.590088 93.070969 2504.719971 95.086143 2742.669922 97.101433 1752.839966 105.070663 5334.790039 107.08606 3206.659912 113.060333 3807.959961 119.086304 4893.609863 121.06601 3110.629883 122.547813 1894.02002 133.101517 4261.660156 135.116867 2101.429932 141.714447 1770.569946 143.085876 4788.859863 144.081223 6953.649902 145.101212 3979.669922 147.116623 4979.029785 149.942505 2227.25 157.101837 7510.330078 159.117294 9808.290039 161.133377 3175.840088 170.153931 22585.380859 171.117615 5116.970215 184.172073 2080.689941 185.132416 3222.570068 186.148865 2899.0 199.148376 7110.220215 209.133179 4430.22998 210.186447 3800.01001 211.149475 2677.669922 213.164551 8567.660156 227.143311 3867.409912 227.180206 6576.100098 241.196167 4367.379883 254.696472 1884.349976 295.242584 4742.319824 319.24292 7249.959961 337.252075 13784.860352 382.313232 2354.689941 397.851837 2207.590088 424.357056 56611.421875 442.368774 4900.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016279361 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)17-7-4-5-10(17)13(20)16-11(18)8-9(15)14(21)22/h2,9-10H,1,3-8,15H2,(H,21,22)(H,16,18,20)/t9-,10-/m0/s1 INCHIAUX=KCWRTQAVQHHEQF-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279361 SCANS=4308 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279363 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279363 SCANS=4309 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279364 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279364 SCANS=4310 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279367 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+,29-/m1/s1 INCHIAUX=ZWYCOEOSFZTYGP-IUAQSZDVSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279367 SCANS=4311 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279369 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-25(23-24(2)3)28(33)31-22-19-20-26(31)29(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,32)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SFIIAWFBEYXQQA-MRMKNCAQSA-N PUBMED=AP_204.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279369 SCANS=4312 84.081337 2475.689941 86.097008 25130.089844 90.977211 3103.48999 102.010231 1983.579956 103.123413 3405.370117 124.005623 1803.349976 130.576553 2144.47998 138.416489 1707.77002 145.101044 2309.889893 159.116501 3671.909912 168.138 2351.330078 171.117462 2178.179932 185.16539 2613.389893 199.14827 3274.080078 209.133194 3755.98999 211.148575 1924.099976 213.163849 3166.409912 220.935196 3054.459961 227.142715 3857.870117 283.725403 1740.189941 288.922455 2232.48999 319.236847 1940.540039 337.251984 5572.279785 422.338501 3053.679932 439.274384 2168.350098 439.368561 26660.529297 457.378448 12841.5 475.390961 9789.230469 493.327911 3845.909912 493.400299 81541.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016279371 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-glutamine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H21N3O5/c1-4-5-11(19)16-9(6-7-10(15)18)13(20)17-12(8(2)3)14(21)22/h8-9,12H,6-7H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=FMNHEPYDGFJWEK-CABZTGNLSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279371 SCANS=4313 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279373 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_204.mzML:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279373 SCANS=4314 51.05632 1314.160034 53.209049 1507.180054 56.44772 1271.349976 59.558689 1291.130005 63.53511 1305.199951 71.086388 14586.820312 80.679443 1334.810059 91.054909 13856.679688 93.070557 30094.449219 95.04966 6991.5 99.080879 15278.370117 103.054741 18590.869141 104.8181 1408.48999 120.081413 2212.27002 121.065063 509830.75 121.603554 2148.75 127.848701 1385.140015 138.091431 48847.769531 142.122955 2278.25 144.138336 2572.02002 149.096222 20930.859375 159.851852 1623.060059 165.054626 4345.25 173.712265 1743.969971 182.081223 9531.44043 193.085968 116995.710938 206.921478 1665.420044 210.112457 132125.1875 228.122467 1942.410034 236.164261 26932.830078 247.973999 1646.589966 264.195709 62966.539062 275.413696 1527.5 280.154114 54083.960938 308.185486 380102.1875 325.196106 1820.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016279375 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=HKHPAOIGKMRMDN-JSGCOSHPSA-N PUBMED=AP_204.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279375 SCANS=4315 57.8764 1219.400024 63.865799 1305.810059 66.253418 1396.73999 70.107681 1537.589966 70.523422 1425.900024 77.039719 1421.199951 82.818077 1336.459961 83.828293 1405.72998 84.081429 9818.669922 86.097076 19293.919922 91.054733 2406.120117 92.548126 1959.359985 93.07032 4330.160156 98.096848 16588.779297 103.054527 3757.780029 103.123337 13269.910156 112.112679 1586.73999 119.04911 1793.569946 119.349937 1326.47998 121.065018 176138.734375 123.043602 1861.439941 129.138351 1754.439941 135.276962 1376.780029 136.075577 7063.410156 138.0914 48324.710938 144.081024 1435.579956 145.064987 2591.590088 148.942551 1536.040039 160.075424 7640.169922 162.091202 2069.179932 165.054428 7498.319824 172.075684 13548.80957 182.080811 4754.220215 185.812393 1553.660034 186.45079 1458.050049 188.071518 1794.75 189.102219 6260.069824 200.07077 12698.660156 202.878754 1645.530029 217.096924 6508.430176 247.00322 1429.209961 285.160034 2895.030029 301.202209 2366.679932 302.185913 27825.380859 319.153442 4829.779785 319.212524 21098.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016279377 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279377 SCANS=4316 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279379 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m1/s1 INCHIAUX=AUAVPDRQCCQGBZ-OELXBGIFSA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279379 SCANS=4317 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279381 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-asparagine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-3-8(2)12(19)16-9(7-11(15)18)13(20)17-6-4-5-10(17)14(21)22/h3,9-10H,4-7H2,1-2H3,(H2,15,18)(H,16,19)(H,21,22)/b8-3+/t9-,10-/m0/s1 INCHIAUX=SNGJRNFFSSHQPO-JQYSZMLTSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279381 SCANS=4318 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279383 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279383 SCANS=4319 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279384 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_204.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279384 SCANS=4320 53.348381 1362.660034 61.653309 1411.0 69.070602 3159.149902 70.066254 1728.089966 76.175819 1553.170044 86.097069 122814.34375 91.054779 46543.679688 92.55307 2445.22998 93.070419 1831.630005 95.049599 21590.259766 103.054527 3403.889893 107.049438 3346.77002 109.064827 2874.659912 111.423782 1647.170044 112.112556 1950.339966 118.065163 2243.040039 119.049423 120419.523438 121.065063 4479.600098 123.044243 173410.09375 129.13826 1860.060059 132.102051 105831.546875 136.075729 562316.5625 144.081345 2050.719971 147.044022 80592.289062 165.054642 461661.9375 182.081146 399687.34375 196.505112 1507.099976 268.263519 4790.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279386 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_204.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279386 SCANS=4321 51.023949 2095.76001 52.68243 1824.119995 54.221169 1835.060059 54.257271 2112.689941 54.807911 2013.660034 61.83215 2048.199951 63.15295 1874.119995 65.03952 3011.570068 66.949707 2220.199951 77.03949 3371.139893 84.081337 16960.660156 86.096931 10242.620117 91.054771 136238.96875 92.547089 4868.790039 93.070312 4314.890137 95.049606 57701.429688 98.096611 4016.719971 103.054573 7098.100098 107.049431 12868.070312 109.06501 7597.490234 118.065262 9209.889648 119.049347 333208.53125 121.065002 16347.459961 123.044197 489392.25 130.086456 6596.359863 136.075684 1546187.625 137.059418 7798.640137 138.047562 2353.530029 147.043976 245657.515625 147.112778 7525.47998 160.075104 3845.149902 162.091492 3847.320068 165.054581 1339771.0 172.075577 8769.610352 176.037689 3822.459961 182.0811 1336110.125 186.021042 3862.439941 188.036591 3053.560059 189.102448 5151.47998 200.070496 7950.649902 204.031281 4834.379883 217.097214 5086.459961 221.682968 2590.409912 232.026779 3024.530029 258.09903 2106.350098 280.967804 2484.110107 289.120514 9025.669922 317.115417 29362.400391 346.176758 12676.370117 363.202423 10340.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016279388 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_204.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279388 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279388 SCANS=4322 55.7034 969.22998 65.886002 976.330017 70.065948 45357.351562 72.615334 1189.420044 74.024368 1225.709961 76.833618 1032.76001 86.060783 2427.72998 90.055649 2258.719971 90.439323 1098.390015 92.546944 1440.339966 96.045082 1562.22998 98.097054 9409.389648 102.755524 1259.199951 112.112747 1254.01001 113.07132 34649.25 114.055313 26027.029297 114.062851 1692.77002 121.064636 1328.660034 126.126137 1248.540039 133.739548 1326.52002 139.050079 6455.330078 141.065567 6475.660156 141.102615 3442.439941 142.086365 127175.960938 159.077026 1717.459961 171.199738 1188.469971 184.097351 1931.880005 185.093063 5433.939941 187.108322 3436.429932 213.089111 1798.859985 231.097687 11792.160156 248.068069 3664.820068 248.138153 1972.0 252.979691 1486.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016279390 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-10(6-4-5-8-15)13(19)17-11(9-22)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BINZDTFSCANATO-QWRGUYRKSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279390 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279390 SCANS=4323 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279393 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-asparagine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)16-9(8-11(15)18)13(20)17-7-4-5-10(17)14(21)22/h2,9-10H,1,3-8H2,(H2,15,18)(H,16,19)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=FQSZXVBNLPORTL-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279393 SCANS=4324 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279395 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_204.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279395 SCANS=4325 51.023949 2095.76001 52.68243 1824.119995 54.221169 1835.060059 54.257271 2112.689941 54.807911 2013.660034 61.83215 2048.199951 63.15295 1874.119995 65.03952 3011.570068 66.949707 2220.199951 77.03949 3371.139893 84.081337 16960.660156 86.096931 10242.620117 91.054771 136238.96875 92.547089 4868.790039 93.070312 4314.890137 95.049606 57701.429688 98.096611 4016.719971 103.054573 7098.100098 107.049431 12868.070312 109.06501 7597.490234 118.065262 9209.889648 119.049347 333208.53125 121.065002 16347.459961 123.044197 489392.25 130.086456 6596.359863 136.075684 1546187.625 137.059418 7798.640137 138.047562 2353.530029 147.043976 245657.515625 147.112778 7525.47998 160.075104 3845.149902 162.091492 3847.320068 165.054581 1339771.0 172.075577 8769.610352 176.037689 3822.459961 182.0811 1336110.125 186.021042 3862.439941 188.036591 3053.560059 189.102448 5151.47998 200.070496 7950.649902 204.031281 4834.379883 217.097214 5086.459961 221.682968 2590.409912 232.026779 3024.530029 258.09903 2106.350098 280.967804 2484.110107 289.120514 9025.669922 317.115417 29362.400391 346.176758 12676.370117 363.202423 10340.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016279396 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_204.mzML:scan:2822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279396 SCANS=4326 50.851871 1268.810059 59.603489 1324.949951 61.595119 1324.880005 66.966782 1524.849976 71.08651 1687.160034 80.948677 2131.659912 85.632713 1523.540039 90.977287 2308.860107 91.055054 1909.310059 93.071007 4031.860107 96.979713 1572.530029 103.055008 2940.060059 121.065086 88923.46875 138.091232 9248.55957 149.097076 4342.0 162.560913 1429.449951 182.081604 2266.070068 193.085907 24322.289062 195.854813 1589.050049 210.112518 27166.880859 236.164764 6089.470215 264.196472 16298.759766 280.154541 10477.889648 305.686584 1739.189941 308.185394 114536.742188 353.233307 14587.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016279398 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_204.mzML:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279398 SCANS=4327 59.695351 1267.650024 66.510246 1231.829956 71.086243 5556.660156 74.88134 1578.099976 80.94854 3148.280029 87.289337 1388.150024 90.97728 3433.790039 93.070351 2776.01001 99.080872 2021.589966 103.05455 2805.469971 107.111397 1388.01001 118.620506 1443.280029 121.056389 3306.280029 121.065048 47760.359375 138.091248 6522.279785 149.096283 1429.27002 151.123291 1531.339966 169.133316 2860.139893 174.683258 1313.680054 193.086151 11554.75 210.112503 16344.610352 215.536865 1572.609985 221.776062 1394.329956 236.164474 2639.219971 264.195343 6377.089844 280.154724 4508.589844 308.185272 72659.242188 335.271851 2396.47998 353.229279 10699.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016279401 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h26-28H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=IQEYOWMJZDJURJ-NSOVKSMOSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279401 SCANS=4328 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279403 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_204.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279403 SCANS=4329 52.159 1546.73999 57.276192 1729.890015 64.308563 1651.27002 77.039436 3209.580078 78.544777 1550.030029 91.054787 50451.769531 93.070427 112102.953125 95.049568 16090.230469 103.05468 69998.84375 105.045273 4394.759766 105.070427 2547.379883 110.346336 1790.540039 118.065376 3304.01001 119.049438 6609.669922 121.065033 1631747.5 135.044235 9143.080078 146.060013 31786.630859 147.043915 9213.089844 149.096115 81855.132812 163.062881 4858.680176 164.070496 678056.4375 165.054443 33423.5 165.471146 1805.619995 192.085464 3776.419922 192.101852 55544.0 193.085861 178405.203125 196.890244 1664.140015 198.184891 3328.959961 204.402206 2388.639893 208.06041 116746.757812 226.070297 6448.600098 236.091583 1082677.75 238.142944 2965.850098 242.765472 1746.550049 254.101257 9494.969727 257.393463 2001.75 282.133514 23963.710938 309.182617 1834.079956 315.157898 2231.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016279405 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_204.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279405 SCANS=4330 69.070602 4191.330078 71.047081 1133.099976 71.050003 13449.490234 73.771652 1215.630005 82.065468 2388.580078 83.55069 1448.569946 86.096893 3322.189941 90.055458 7108.569824 91.05909 2358.419922 97.287598 1147.52002 98.060577 6057.799805 99.044563 131410.234375 100.671913 1551.650024 102.055611 1950.069946 110.060478 12611.759766 112.075996 15553.75 121.134857 1436.48999 129.102386 73901.117188 130.086151 2046.430054 158.117554 2256.889893 166.122116 4584.799805 167.566742 1266.439941 175.144272 10963.790039 181.133484 10749.179688 189.159714 2143.25 207.218323 1479.790039 209.128372 164519.140625 221.104858 1564.800049 227.138794 90655.328125 255.170776 8443.639648 273.122467 2738.439941 273.218109 2147.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016279407 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=RYIQFUWFIFVRFQ-YCVJPRETSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279407 SCANS=4331 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279409 PEPMASS=318.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H23N3O4S/c1-8(2)11(17)15-6-4-3-5-9(14)12(18)16-10(7-21)13(19)20/h9-10,21H,1,3-7,14H2,2H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=NZTDTBAGYQSZGB-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279409 SCANS=4332 53.342602 1109.109985 57.209518 1094.400024 63.967579 1103.300049 72.081413 3419.560059 78.627281 1269.180054 82.97831 1348.219971 87.044884 7950.919922 87.936234 1266.699951 92.177177 1207.609985 123.239433 1534.089966 144.081192 2382.899902 170.835403 1623.76001 232.111984 64476.960938 318.148682 59704.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016279411 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_204.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279411 SCANS=4333 53.348381 1362.660034 61.653309 1411.0 69.070602 3159.149902 70.066254 1728.089966 76.175819 1553.170044 86.097069 122814.34375 91.054779 46543.679688 92.55307 2445.22998 93.070419 1831.630005 95.049599 21590.259766 103.054527 3403.889893 107.049438 3346.77002 109.064827 2874.659912 111.423782 1647.170044 112.112556 1950.339966 118.065163 2243.040039 119.049423 120419.523438 121.065063 4479.600098 123.044243 173410.09375 129.13826 1860.060059 132.102051 105831.546875 136.075729 562316.5625 144.081345 2050.719971 147.044022 80592.289062 165.054642 461661.9375 182.081146 399687.34375 196.505112 1507.099976 268.263519 4790.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279413 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279413 SCANS=4334 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279415 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279415 SCANS=4335 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279417 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_204.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279417 SCANS=4336 51.023949 2095.76001 52.68243 1824.119995 54.221169 1835.060059 54.257271 2112.689941 54.807911 2013.660034 61.83215 2048.199951 63.15295 1874.119995 65.03952 3011.570068 66.949707 2220.199951 77.03949 3371.139893 84.081337 16960.660156 86.096931 10242.620117 91.054771 136238.96875 92.547089 4868.790039 93.070312 4314.890137 95.049606 57701.429688 98.096611 4016.719971 103.054573 7098.100098 107.049431 12868.070312 109.06501 7597.490234 118.065262 9209.889648 119.049347 333208.53125 121.065002 16347.459961 123.044197 489392.25 130.086456 6596.359863 136.075684 1546187.625 137.059418 7798.640137 138.047562 2353.530029 147.043976 245657.515625 147.112778 7525.47998 160.075104 3845.149902 162.091492 3847.320068 165.054581 1339771.0 172.075577 8769.610352 176.037689 3822.459961 182.0811 1336110.125 186.021042 3862.439941 188.036591 3053.560059 189.102448 5151.47998 200.070496 7950.649902 204.031281 4834.379883 217.097214 5086.459961 221.682968 2590.409912 232.026779 3024.530029 258.09903 2106.350098 280.967804 2484.110107 289.120514 9025.669922 317.115417 29362.400391 346.176758 12676.370117 363.202423 10340.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016279418 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279418 SCANS=4337 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279421 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_204.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279421 SCANS=4338 69.070602 4191.330078 71.047081 1133.099976 71.050003 13449.490234 73.771652 1215.630005 82.065468 2388.580078 83.55069 1448.569946 86.096893 3322.189941 90.055458 7108.569824 91.05909 2358.419922 97.287598 1147.52002 98.060577 6057.799805 99.044563 131410.234375 100.671913 1551.650024 102.055611 1950.069946 110.060478 12611.759766 112.075996 15553.75 121.134857 1436.48999 129.102386 73901.117188 130.086151 2046.430054 158.117554 2256.889893 166.122116 4584.799805 167.566742 1266.439941 175.144272 10963.790039 181.133484 10749.179688 189.159714 2143.25 207.218323 1479.790039 209.128372 164519.140625 221.104858 1564.800049 227.138794 90655.328125 255.170776 8443.639648 273.122467 2738.439941 273.218109 2147.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016279423 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_204.mzML:scan:1995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279423 SCANS=4339 61.971779 1334.01001 69.821808 1542.969971 71.288811 1301.930054 88.997169 1416.97998 91.054741 4508.379883 93.070419 9322.55957 95.049591 2980.949951 103.054497 9308.620117 108.883476 1357.73999 112.075958 6322.629883 118.64402 1507.25 121.065048 122470.101562 121.390404 1593.060059 149.095703 3070.169922 162.030411 1604.660034 193.086273 9737.219727 232.13298 3911.899902 304.154114 116497.59375 322.362061 1750.119995 349.155212 2389.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016279425 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-8-5-4-6-10(15)13(19)17-11(9-22)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SMUMSFMBIDYADX-QWRGUYRKSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279425 SCANS=4340 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279427 PEPMASS=459.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_D-isoleucine_L-threonine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C24H46N2O6/c1-5-7-8-9-10-11-12-13-14-15-16-19(28)22(29)25-20(17(3)6-2)23(30)26-21(18(4)27)24(31)32/h17-21,27-28H,5-16H2,1-4H3,(H,25,29)(H,26,30)(H,31,32)/t17-,18-,19?,20-,21+/m1/s1 INCHIAUX=GWPJHCCHJPVKOR-OWBSXZKWSA-N PUBMED=AP_204.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279427 SCANS=4341 52.989841 1290.150024 75.027969 1523.540039 84.081497 9108.040039 112.112396 28186.0 113.071297 4621.740234 129.138763 25732.650391 144.044632 6321.120117 155.11792 55950.671875 171.148972 2740.72998 201.102478 12334.540039 212.176071 4054.610107 229.202026 30382.199219 272.174408 11058.389648 309.331787 1891.640015 346.260376 4880.330078 385.258789 3070.570068 459.199768 2478.0 459.256592 4228.410156 459.344147 5096.819824 467.070007 1703.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016279429 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h13-14,22-23,25-26H,6-12,15-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b14-13-/t25-,26-/m0/s1 INCHIAUX=PYGFNZTYGAXAMI-RQHREDJOSA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279429 SCANS=4342 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279431 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279431 SCANS=4343 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279432 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_204.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279432 SCANS=4344 51.278172 1396.180054 57.13443 1075.560059 57.792019 1104.079956 61.90012 1112.540039 70.065918 73311.882812 70.069809 3472.26001 72.081703 1905.640015 74.024483 3335.540039 84.081657 1510.030029 86.097183 2368.330078 90.055603 9118.379883 116.07093 306456.875 118.086159 1618.609985 122.027313 6711.709961 136.086594 1429.099976 151.983414 6159.72998 220.969376 1458.310059 232.026337 1443.599976 273.18634 1492.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016279434 PEPMASS=318.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H23N3O4S/c1-8(2)11(17)15-9(5-3-4-6-14)12(18)16-10(7-21)13(19)20/h9-10,21H,1,3-7,14H2,2H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=REKODKVJNPILHQ-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279434 SCANS=4345 53.342602 1109.109985 57.209518 1094.400024 63.967579 1103.300049 72.081413 3419.560059 78.627281 1269.180054 82.97831 1348.219971 87.044884 7950.919922 87.936234 1266.699951 92.177177 1207.609985 123.239433 1534.089966 144.081192 2382.899902 170.835403 1623.76001 232.111984 64476.960938 318.148682 59704.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016279436 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_204.mzML:scan:1995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279436 SCANS=4346 61.971779 1334.01001 69.821808 1542.969971 71.288811 1301.930054 88.997169 1416.97998 91.054741 4508.379883 93.070419 9322.55957 95.049591 2980.949951 103.054497 9308.620117 108.883476 1357.73999 112.075958 6322.629883 118.64402 1507.25 121.065048 122470.101562 121.390404 1593.060059 149.095703 3070.169922 162.030411 1604.660034 193.086273 9737.219727 232.13298 3911.899902 304.154114 116497.59375 322.362061 1750.119995 349.155212 2389.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016279438 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_204.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279438 SCANS=4347 69.070602 4191.330078 71.047081 1133.099976 71.050003 13449.490234 73.771652 1215.630005 82.065468 2388.580078 83.55069 1448.569946 86.096893 3322.189941 90.055458 7108.569824 91.05909 2358.419922 97.287598 1147.52002 98.060577 6057.799805 99.044563 131410.234375 100.671913 1551.650024 102.055611 1950.069946 110.060478 12611.759766 112.075996 15553.75 121.134857 1436.48999 129.102386 73901.117188 130.086151 2046.430054 158.117554 2256.889893 166.122116 4584.799805 167.566742 1266.439941 175.144272 10963.790039 181.133484 10749.179688 189.159714 2143.25 207.218323 1479.790039 209.128372 164519.140625 221.104858 1564.800049 227.138794 90655.328125 255.170776 8443.639648 273.122467 2738.439941 273.218109 2147.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016279441 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_204.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279441 SCANS=4348 51.023918 2162.040039 58.992512 1706.609985 60.99165 1784.209961 65.926193 1615.689941 67.651314 1713.640015 74.097351 2445.26001 77.035713 1972.77002 77.039658 8085.450195 78.964172 1903.290039 79.054733 14885.450195 80.050148 1949.969971 91.054642 19410.060547 91.058937 1621.810059 92.547028 3669.01001 93.070473 28995.880859 95.049698 9416.469727 103.05468 176714.984375 107.049507 51586.019531 117.985641 2186.870117 118.064903 4306.720215 119.073578 2342.199951 120.081047 3838223.75 121.065063 3408.090088 131.049225 108982.71875 148.075089 3167.879883 149.059769 98097.867188 166.086258 2087779.375 167.068771 2705.159912 238.157196 1873.900024 302.153717 1985.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016279443 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_204.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279443 SCANS=4349 54.28973 1137.23999 57.234058 1485.359985 59.652809 1432.949951 61.10693 1210.589966 61.112431 1195.949951 61.115971 1176.5 74.88179 1490.650024 76.110733 1282.670044 79.210274 1351.880005 95.522827 1441.709961 112.112831 1816.369995 120.081146 2892.189941 128.050766 1460.969971 129.109329 1569.119995 160.075623 13405.75 164.920624 1871.060059 179.617905 1634.619995 188.068161 154184.703125 222.41893 1654.400024 289.260864 1479.52002 293.729889 1496.839966 353.324738 1621.219971 369.603912 1486.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016279445 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279445 SCANS=4350 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279447 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279447 SCANS=4351 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279449 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=UGNJXLUXOQKEJL-OGARUXHRSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279449 SCANS=4352 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279451 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28+,29-/m1/s1 INCHIAUX=UGNJXLUXOQKEJL-ZNKHYAJZSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279451 SCANS=4353 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279453 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-15-12-11-13-17(22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=VMHBLVHCYMJWSF-AOIWGVFYSA-N PUBMED=AP_204.mzML:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279453 SCANS=4354 56.64772 1126.599976 57.402039 1231.150024 74.160751 1524.319946 93.070557 1496.23999 102.055183 3224.820068 108.255852 1704.75 113.070663 1885.77002 119.08577 10126.349609 120.088943 4402.089844 121.06517 4888.640137 127.111023 1667.640015 129.303024 1606.569946 130.085846 3839.530029 133.101227 1833.920044 144.080811 4065.909912 155.117493 2580.790039 179.034821 1769.890015 184.169647 1964.170044 191.050018 1857.73999 198.123734 20593.310547 217.622452 1498.310059 224.609879 1579.900024 244.165192 4638.910156 273.141388 2691.790039 324.22699 10471.530273 370.270386 4120.72998 416.271606 2770.110107 416.319336 4149.629883 416.367218 2966.98999 441.700928 1929.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016279455 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279455 SCANS=4355 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279457 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,31)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=HGYZFKYJVONTAL-JYLPGNDYSA-N PUBMED=AP_204.mzML:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279457 SCANS=4356 61.824051 1306.189941 63.268871 1553.51001 69.721222 1897.459961 70.651993 1470.910034 72.081367 7931.660156 74.851738 1587.400024 89.10746 2304.139893 93.893593 1502.800049 100.075844 1896.969971 116.961662 1567.47998 128.106644 2749.25 157.393341 1941.619995 209.132935 2018.790039 213.163712 1842.800049 337.249817 2762.830078 364.440857 2087.600098 408.325806 6279.589844 425.351929 12214.620117 443.36499 10329.950195 461.373627 6348.52002 479.384155 50023.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016279459 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279459 SCANS=4357 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279461 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279461 SCANS=4358 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279463 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=NNOQPSRRXPOFDD-JYLPGNDYSA-N PUBMED=AP_204.mzML:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279463 SCANS=4359 61.824051 1306.189941 63.268871 1553.51001 69.721222 1897.459961 70.651993 1470.910034 72.081367 7931.660156 74.851738 1587.400024 89.10746 2304.139893 93.893593 1502.800049 100.075844 1896.969971 116.961662 1567.47998 128.106644 2749.25 157.393341 1941.619995 209.132935 2018.790039 213.163712 1842.800049 337.249817 2762.830078 364.440857 2087.600098 408.325806 6279.589844 425.351929 12214.620117 443.36499 10329.950195 461.373627 6348.52002 479.384155 50023.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016279465 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279465 SCANS=4360 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279467 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279467 SCANS=4361 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279469 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-asparagine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)16-9(8-11(15)18)13(20)17-7-4-5-10(17)14(21)22/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,15,18)(H,16,19)(H,21,22)/b6-3+/t9-,10-/m0/s1 INCHIAUX=YCGUTZJGIZHESF-YEXVBOHQSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279469 SCANS=4362 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279471 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_204.mzML:scan:2872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279471 SCANS=4363 50.41021 1179.140015 53.903141 1262.540039 61.150181 1201.849976 69.010674 1314.560059 75.881111 1386.930054 86.509857 1568.609985 89.060303 8239.629883 90.938408 1237.140015 90.977257 2489.72998 91.519463 1382.77002 95.692047 1332.709961 98.984917 4359.740234 128.049942 2010.369995 133.086075 7766.399902 143.060272 2325.629883 144.044464 68428.3125 144.080994 1942.869995 146.060287 3335.050049 159.550079 1395.089966 160.41571 1581.430054 162.055115 4371.72998 171.05603 3898.199951 174.055359 3050.800049 177.112686 2794.939941 187.050262 12714.530273 199.050217 118241.03125 215.416519 1696.48999 217.061218 4349.310059 219.745026 1574.920044 220.670441 1664.219971 240.232635 2367.110107 241.236221 6668.879883 255.112778 14684.469727 272.140167 1728.030029 298.118622 35181.210938 327.201172 3815.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016279473 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-serine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-6(15)3-4-9(16)12-7(2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=AKBRMLCJBVJYPE-YUMQZZPRSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279473 SCANS=4364 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279475 PEPMASS=459.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-threonine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C24H46N2O6/c1-5-7-8-9-10-11-12-13-14-15-16-19(28)22(29)26-21(18(4)27)23(30)25-20(24(31)32)17(3)6-2/h17-21,27-28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,31,32)/t17-,18+,19?,20-,21-/m0/s1 INCHIAUX=ZNLUKHKVJQSYKQ-CADMSHOASA-N PUBMED=AP_204.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279475 SCANS=4365 52.989841 1290.150024 75.027969 1523.540039 84.081497 9108.040039 112.112396 28186.0 113.071297 4621.740234 129.138763 25732.650391 144.044632 6321.120117 155.11792 55950.671875 171.148972 2740.72998 201.102478 12334.540039 212.176071 4054.610107 229.202026 30382.199219 272.174408 11058.389648 309.331787 1891.640015 346.260376 4880.330078 385.258789 3070.570068 459.199768 2478.0 459.256592 4228.410156 459.344147 5096.819824 467.070007 1703.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016279477 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-alanine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-6(15)3-4-9(16)13-8(5-14)10(17)12-7(2)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=GOLJFDWHVYBCMJ-YUMQZZPRSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279477 SCANS=4366 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279478 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31-,33-/m0/s1 INCHIAUX=JXTBNCGIJSVQMK-APGVRMINSA-N PUBMED=AP_204.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279478 SCANS=4367 76.450523 1637.630005 77.43132 2037.849976 83.086441 2006.079956 88.112747 12348.740234 92.546913 5227.439941 98.886238 1882.02002 105.070587 4127.080078 107.086647 2550.23999 119.08532 3852.280029 128.107529 3892.419922 142.383438 2138.189941 143.084808 2610.860107 144.080475 4214.560059 147.117035 2347.5 157.100876 3716.600098 159.116684 3789.429932 161.131927 2630.879883 170.154312 10207.660156 183.118439 2212.610107 185.132599 4669.419922 199.150055 3137.439941 209.132812 4500.370117 213.164078 5926.600098 227.143311 2685.340088 227.179672 2900.25 229.195465 2291.600098 241.195587 2176.27002 319.243774 4197.779785 337.217102 2583.300049 337.251892 9305.230469 382.310669 6168.029785 383.314575 11425.679688 424.357269 45855.589844 425.363617 2111.330078 442.36795 3426.889893 556.681824 2266.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016279480 PEPMASS=521.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-histidine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)32-25(20-24-21-30-22-31-24)28(35)33-27(23(2)3)29(36)37/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=NJCQVGLWOIQQSE-BDYUSTAISA-N PUBMED=AP_204.mzML:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279480 SCANS=4368 55.027439 1427.22998 57.453232 1643.420044 72.081627 8878.30957 72.710052 1714.109985 74.669159 1671.069946 92.553223 3036.669922 97.076309 4755.370117 99.326874 1908.959961 105.07 2044.060059 114.103043 25304.480469 115.086922 2601.389893 119.086182 3049.429932 122.688293 1875.25 128.107269 2329.080078 133.100967 5222.390137 145.101486 4075.580078 147.11702 3528.929932 154.122681 2817.219971 157.101578 3370.370117 159.116882 4317.950195 161.132141 2458.169922 185.132614 5817.819824 199.147964 3785.75 209.132492 6687.149902 211.147232 2307.48999 213.164047 5034.950195 223.722305 2095.850098 227.1427 3362.310059 227.178375 2352.98999 237.163742 1991.079956 310.10144 2096.149902 315.948242 1915.599976 319.242249 5121.189941 337.251984 7757.600098 407.339142 2896.889893 408.325531 3563.100098 433.318481 1993.550049 450.347015 16040.320312 451.050415 2159.820068 503.395355 9368.209961 521.406128 325834.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016279483 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279483 SCANS=4369 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279485 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279485 SCANS=4370 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279487 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279487 SCANS=4371 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279489 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279489 SCANS=4372 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279491 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_204.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279491 SCANS=4373 53.348381 1362.660034 61.653309 1411.0 69.070602 3159.149902 70.066254 1728.089966 76.175819 1553.170044 86.097069 122814.34375 91.054779 46543.679688 92.55307 2445.22998 93.070419 1831.630005 95.049599 21590.259766 103.054527 3403.889893 107.049438 3346.77002 109.064827 2874.659912 111.423782 1647.170044 112.112556 1950.339966 118.065163 2243.040039 119.049423 120419.523438 121.065063 4479.600098 123.044243 173410.09375 129.13826 1860.060059 132.102051 105831.546875 136.075729 562316.5625 144.081345 2050.719971 147.044022 80592.289062 165.054642 461661.9375 182.081146 399687.34375 196.505112 1507.099976 268.263519 4790.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279493 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_204.mzML:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279493 SCANS=4374 51.852551 1058.079956 67.086487 1236.800049 71.086189 1619.560059 88.112556 2117.840088 89.059883 2226.340088 98.060623 1814.930054 102.055077 2689.199951 113.071426 8848.700195 114.054901 1591.819946 118.651993 1732.01001 130.085831 1999.910034 130.795151 1759.0 133.085739 5261.589844 144.080353 1797.48999 150.279282 1531.569946 155.117645 16315.700195 156.138351 22271.359375 172.076126 3711.449951 189.101868 11478.040039 198.123642 108683.03125 200.070374 3557.379883 227.138687 2280.840088 244.164886 10261.459961 248.023102 1560.780029 257.431976 1529.77002 273.157288 2525.72998 284.473724 1863.550049 287.175049 2734.810059 290.209503 2344.850098 296.196075 11383.0 342.238403 11028.009766 388.258606 4260.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016279495 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h4-10,12,14H,3,11H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=RCACYUAJNWDHGJ-USZOJTKQSA-N PUBMED=AP_204.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279495 SCANS=4375 57.8764 1219.400024 63.865799 1305.810059 66.253418 1396.73999 70.107681 1537.589966 70.523422 1425.900024 77.039719 1421.199951 82.818077 1336.459961 83.828293 1405.72998 84.081429 9818.669922 86.097076 19293.919922 91.054733 2406.120117 92.548126 1959.359985 93.07032 4330.160156 98.096848 16588.779297 103.054527 3757.780029 103.123337 13269.910156 112.112679 1586.73999 119.04911 1793.569946 119.349937 1326.47998 121.065018 176138.734375 123.043602 1861.439941 129.138351 1754.439941 135.276962 1376.780029 136.075577 7063.410156 138.0914 48324.710938 144.081024 1435.579956 145.064987 2591.590088 148.942551 1536.040039 160.075424 7640.169922 162.091202 2069.179932 165.054428 7498.319824 172.075684 13548.80957 182.080811 4754.220215 185.812393 1553.660034 186.45079 1458.050049 188.071518 1794.75 189.102219 6260.069824 200.07077 12698.660156 202.878754 1645.530029 217.096924 6508.430176 247.00322 1429.209961 285.160034 2895.030029 301.202209 2366.679932 302.185913 27825.380859 319.153442 4829.779785 319.212524 21098.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016279496 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279496 SCANS=4376 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279499 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_204.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279499 SCANS=4377 51.023949 2095.76001 52.68243 1824.119995 54.221169 1835.060059 54.257271 2112.689941 54.807911 2013.660034 61.83215 2048.199951 63.15295 1874.119995 65.03952 3011.570068 66.949707 2220.199951 77.03949 3371.139893 84.081337 16960.660156 86.096931 10242.620117 91.054771 136238.96875 92.547089 4868.790039 93.070312 4314.890137 95.049606 57701.429688 98.096611 4016.719971 103.054573 7098.100098 107.049431 12868.070312 109.06501 7597.490234 118.065262 9209.889648 119.049347 333208.53125 121.065002 16347.459961 123.044197 489392.25 130.086456 6596.359863 136.075684 1546187.625 137.059418 7798.640137 138.047562 2353.530029 147.043976 245657.515625 147.112778 7525.47998 160.075104 3845.149902 162.091492 3847.320068 165.054581 1339771.0 172.075577 8769.610352 176.037689 3822.459961 182.0811 1336110.125 186.021042 3862.439941 188.036591 3053.560059 189.102448 5151.47998 200.070496 7950.649902 204.031281 4834.379883 217.097214 5086.459961 221.682968 2590.409912 232.026779 3024.530029 258.09903 2106.350098 280.967804 2484.110107 289.120514 9025.669922 317.115417 29362.400391 346.176758 12676.370117 363.202423 10340.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016279501 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_204.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279501 SCANS=4378 59.519421 1222.660034 68.014793 1431.410034 69.070709 11052.540039 72.08181 1983.180054 84.045036 4096.220215 86.097054 320585.3125 114.449608 1707.640015 132.10199 333819.0625 140.034103 10516.570312 158.032394 1106.420044 158.044678 25387.339844 187.061096 1536.52002 218.0923 3230.110107 228.754898 1686.939941 297.509399 1688.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016279503 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-16(23)21-17(24)13-14(20)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,24)/t14-,15-/m0/s1 INCHIAUX=XDPPVAFSHHHSGV-GJZGRUSLSA-N PUBMED=AP_204.mzML:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279503 SCANS=4379 52.345379 1158.859985 55.223831 1329.48999 61.405251 1327.76001 63.590771 1461.0 98.060463 3602.26001 102.055344 4216.290039 103.079407 1435.25 113.071274 8999.980469 130.085907 2861.100098 149.619202 1583.400024 152.106766 11566.990234 155.118073 9425.089844 156.102264 1643.209961 198.123749 59888.761719 199.108078 3395.47998 214.346756 1433.619995 227.138962 4029.51001 244.166 5159.27002 267.945709 2049.800049 292.165009 25309.130859 338.206482 12826.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016279505 PEPMASS=683.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-arginine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C39H66N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-36(46)44-34(26-23-28-42-39(40)41)37(47)45-35(38(48)49)29-31-30-43-33-25-22-21-24-32(31)33/h21-22,24-25,30,34-35,43H,2-20,23,26-29H2,1H3,(H,44,46)(H,45,47)(H,48,49)(H4,40,41,42)/t34-,35-/m0/s1 INCHIAUX=YQMKCYHALQTZDO-PXLJZGITSA-N PUBMED=AP_204.mzML:scan:3433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279505 SCANS=4380 69.007118 1965.449951 75.661171 1836.77002 77.828667 1979.680054 83.410812 1916.939941 90.313026 2062.280029 134.857529 2348.300049 175.119568 2204.530029 250.789902 2148.780029 258.464813 2445.439941 405.627319 1979.420044 441.238098 4055.110107 441.297211 65139.199219 459.30722 4104.470215 683.40448 3511.26001 683.521606 58199.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016279507 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)17-7-4-5-10(17)13(20)16-11(18)8-9(15)14(21)22/h3,6,9-10H,2,4-5,7-8,15H2,1H3,(H,21,22)(H,16,18,20)/b6-3+/t9-,10-/m0/s1 INCHIAUX=PSNBEWRKOSIMHU-YEXVBOHQSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279507 SCANS=4381 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279509 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_204.mzML:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279509 SCANS=4382 55.055199 1660.569946 55.536251 1535.640015 59.911129 1020.030029 70.87735 1317.099976 86.350342 1404.98999 91.054863 10240.200195 91.340889 1201.310059 93.070457 22861.880859 95.049812 3556.129883 95.329353 1380.5 98.905708 1285.089966 100.076233 7750.899902 103.054581 13572.799805 114.000908 1620.849976 121.065048 258930.171875 128.308151 1559.089966 138.091568 8750.030273 146.097305 1560.199951 149.0961 10692.450195 164.070389 14421.049805 165.053909 2571.939941 182.081192 1823.280029 193.085983 37784.871094 210.112442 18759.0 220.133057 21912.490234 236.091278 4607.850098 248.16452 15977.589844 264.123138 9464.589844 292.154144 215851.46875 315.049988 1751.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016279511 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_204.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279511 SCANS=4383 55.7034 969.22998 65.886002 976.330017 70.065948 45357.351562 72.615334 1189.420044 74.024368 1225.709961 76.833618 1032.76001 86.060783 2427.72998 90.055649 2258.719971 90.439323 1098.390015 92.546944 1440.339966 96.045082 1562.22998 98.097054 9409.389648 102.755524 1259.199951 112.112747 1254.01001 113.07132 34649.25 114.055313 26027.029297 114.062851 1692.77002 121.064636 1328.660034 126.126137 1248.540039 133.739548 1326.52002 139.050079 6455.330078 141.065567 6475.660156 141.102615 3442.439941 142.086365 127175.960938 159.077026 1717.459961 171.199738 1188.469971 184.097351 1931.880005 185.093063 5433.939941 187.108322 3436.429932 213.089111 1798.859985 231.097687 11792.160156 248.068069 3664.820068 248.138153 1972.0 252.979691 1486.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016279513 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279513 SCANS=4384 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279515 PEPMASS=680.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-methionine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C38H66N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(42)39-34(29-30-46-2)37(43)40-35(38(44)45)31-32-25-27-33(41)28-26-32/h25-28,34-35,41H,3-24,29-31H2,1-2H3,(H,39,42)(H,40,43)(H,44,45)/t34-,35+/m1/s1 INCHIAUX=JGAUWFFVUVDSJU-GPOMZPHUSA-N PUBMED=AP_204.mzML:scan:3107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279515 SCANS=4385 55.054989 2116.75 67.054916 8351.120117 69.07077 3488.51001 71.086166 10806.44043 79.054787 8776.459961 81.070557 19915.960938 83.086182 7304.899902 83.959633 2511.169922 85.065277 4525.189941 86.097214 6767.189941 88.112701 60738.71875 91.054787 17682.710938 93.070374 28013.089844 95.086128 19748.310547 96.729477 2240.300049 97.101608 5959.069824 100.076141 26449.810547 103.054619 8127.879883 105.070374 30508.310547 107.085876 29408.109375 109.101517 13283.370117 117.070198 9217.849609 119.085747 39381.171875 121.065041 462144.5625 121.101242 17623.130859 123.080917 3714.709961 123.116928 7615.700195 125.096764 3412.850098 126.127342 2783.629883 129.069977 8793.519531 131.085754 30208.320312 133.101227 38006.660156 135.080902 4465.319824 135.116592 13232.209961 136.075882 22305.109375 138.091385 198844.625 141.070236 3512.51001 142.077805 4294.0 142.122604 3549.719971 143.085587 31378.310547 144.080933 12350.919922 144.092514 4848.259766 145.101181 48729.898438 147.11702 30522.980469 149.096268 5323.029785 149.132629 8373.259766 149.54335 3042.330078 155.085709 11667.610352 156.092804 3304.639893 157.10112 48262.789062 157.113098 3776.98999 159.116669 80915.210938 161.132416 21241.720703 163.111313 5504.709961 164.070633 12357.870117 169.1008 23456.539062 170.109055 2970.280029 170.153992 47559.058594 171.116714 37002.890625 173.132477 20663.990234 175.111603 3958.600098 175.148392 9592.030273 176.107117 7125.100098 177.127029 5853.089844 181.100937 6228.649902 183.116684 28333.400391 184.170135 3871.26001 185.09642 14661.030273 185.132416 49716.640625 186.091537 14028.820312 186.139862 2648.969971 187.11145 10410.370117 187.148361 9455.709961 189.127441 5086.720215 192.102661 3852.949951 194.110031 5510.529785 195.116486 6251.169922 196.124435 5343.529785 197.132263 15000.80957 199.148148 68631.03125 201.127029 4130.0 201.163834 14484.769531 204.102539 7357.259766 209.132385 79715.929688 210.185898 5766.02002 211.148254 26502.0 213.128311 6012.25 213.163712 64083.859375 215.143723 3351.100098 215.17923 9799.120117 220.133087 93576.867188 223.148636 14204.110352 224.20047 5401.430176 225.163437 18036.189453 227.143127 70773.0 227.178619 55769.140625 228.641464 2962.209961 229.159241 8883.299805 231.173965 2736.149902 234.149277 5176.939941 235.148636 4778.720215 237.164581 7458.22998 239.179626 8372.799805 241.158524 10646.480469 241.19455 26747.25 242.927521 3143.340088 243.17482 8498.860352 246.148758 6728.350098 248.164841 5731.319824 249.163773 4572.02002 251.180069 3591.27002 253.19577 6159.77002 255.1754 3922.830078 255.209061 2972.320068 260.164612 10734.139648 262.181915 3937.399902 263.180328 3927.159912 265.194519 3845.22998 272.164032 4419.040039 274.179871 10698.30957 277.19632 5773.870117 279.211426 3571.199951 286.180237 5627.160156 288.194611 3149.060059 290.250092 3167.169922 293.225983 15872.30957 295.207703 5999.240234 295.242035 21720.039062 300.193726 3789.350098 304.26178 4459.629883 309.258118 6048.399902 314.249023 7582.140137 316.265564 3381.719971 319.241791 85737.5 326.210938 3183.310059 327.078522 2880.290039 328.262451 3563.830078 330.279663 3852.840088 337.252258 156752.609375 364.226898 19072.580078 366.242279 8883.129883 380.259308 6225.899902 386.092987 2803.0 424.357147 255748.953125 425.357117 5380.640137 442.368469 26930.289062 456.328827 3847.459961 460.377533 10698.0 474.336731 412045.6875 479.959351 3129.01001 492.347931 19291.279297 599.761719 3031.899902 620.984009 2841.189941 627.45282 4676.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016279517 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_204.mzML:scan:2822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279517 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279517 SCANS=4386 50.851871 1268.810059 59.603489 1324.949951 61.595119 1324.880005 66.966782 1524.849976 71.08651 1687.160034 80.948677 2131.659912 85.632713 1523.540039 90.977287 2308.860107 91.055054 1909.310059 93.071007 4031.860107 96.979713 1572.530029 103.055008 2940.060059 121.065086 88923.46875 138.091232 9248.55957 149.097076 4342.0 162.560913 1429.449951 182.081604 2266.070068 193.085907 24322.289062 195.854813 1589.050049 210.112518 27166.880859 236.164764 6089.470215 264.196472 16298.759766 280.154541 10477.889648 305.686584 1739.189941 308.185394 114536.742188 353.233307 14587.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016279519 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_204.mzML:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279519 SCANS=4387 59.695351 1267.650024 66.510246 1231.829956 71.086243 5556.660156 74.88134 1578.099976 80.94854 3148.280029 87.289337 1388.150024 90.97728 3433.790039 93.070351 2776.01001 99.080872 2021.589966 103.05455 2805.469971 107.111397 1388.01001 118.620506 1443.280029 121.056389 3306.280029 121.065048 47760.359375 138.091248 6522.279785 149.096283 1429.27002 151.123291 1531.339966 169.133316 2860.139893 174.683258 1313.680054 193.086151 11554.75 210.112503 16344.610352 215.536865 1572.609985 221.776062 1394.329956 236.164474 2639.219971 264.195343 6377.089844 280.154724 4508.589844 308.185272 72659.242188 335.271851 2396.47998 353.229279 10699.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016279521 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-glutamine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H21N3O5/c1-4-5-10(18)16-11(19)7-6-9(15)13(20)17-12(8(2)3)14(21)22/h8-9,12H,6-7,15H2,1-3H3,(H,17,20)(H,21,22)(H,16,18,19)/t9-,12-/m0/s1 INCHIAUX=QDLAAOQPZREPQE-CABZTGNLSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279521 SCANS=4388 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279523 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-3-8(2)13(20)17-6-4-5-10(17)12(19)16-9(14(21)22)7-11(15)18/h3,9-10H,4-7H2,1-2H3,(H2,15,18)(H,16,19)(H,21,22)/b8-3+/t9-,10-/m0/s1 INCHIAUX=CKOZXGOPGRVPJH-JQYSZMLTSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279523 SCANS=4389 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279525 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_204.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279525 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279525 SCANS=4390 55.398361 1353.209961 56.965618 1652.77002 62.54924 1385.660034 64.437088 1301.98999 75.487938 1454.369995 81.023781 1684.469971 84.081497 1463.22998 86.097023 2057.080078 91.054787 2669.889893 95.04982 1570.719971 99.044403 1670.780029 102.213112 1297.650024 119.04937 9613.900391 121.065224 1615.119995 123.04422 14914.330078 136.07579 47098.371094 136.086075 3160.320068 147.043793 7471.620117 165.054703 41481.171875 167.884048 1402.290039 167.931183 1365.790039 182.081161 41035.011719 189.926804 1295.780029 192.034698 2241.290039 194.049576 2692.139893 199.636185 1606.97998 212.059372 2822.51001 218.047729 2166.659912 233.5383 1310.75 238.038971 8510.240234 254.803024 1866.560059 256.048798 12764.089844 266.034119 5590.0 274.056244 1634.660034 284.419495 1415.959961 293.0802 2247.530029 333.799377 1614.310059 339.241455 2164.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016279527 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279527 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279527 SCANS=4391 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279529 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_204.mzML:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279529 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279529 SCANS=4392 55.055199 1660.569946 55.536251 1535.640015 59.911129 1020.030029 70.87735 1317.099976 86.350342 1404.98999 91.054863 10240.200195 91.340889 1201.310059 93.070457 22861.880859 95.049812 3556.129883 95.329353 1380.5 98.905708 1285.089966 100.076233 7750.899902 103.054581 13572.799805 114.000908 1620.849976 121.065048 258930.171875 128.308151 1559.089966 138.091568 8750.030273 146.097305 1560.199951 149.0961 10692.450195 164.070389 14421.049805 165.053909 2571.939941 182.081192 1823.280029 193.085983 37784.871094 210.112442 18759.0 220.133057 21912.490234 236.091278 4607.850098 248.16452 15977.589844 264.123138 9464.589844 292.154144 215851.46875 315.049988 1751.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016279531 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)25-18(2)22(29)26-21(28)17-19(24)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,27)(H,30,31)(H,26,28,29)/t18-,19-/m0/s1 INCHIAUX=HJLODYLNANZXGJ-OALUTQOASA-N PUBMED=AP_204.mzML:scan:3045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279531 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279531 SCANS=4393 55.054989 18166.210938 67.055023 59175.480469 68.058197 12961.900391 69.070763 32299.179688 70.073997 4565.509766 71.08593 6504.27002 77.039452 5917.169922 79.054893 22760.859375 80.058273 8321.700195 81.070587 93128.15625 82.073952 21195.890625 83.049797 4799.069824 83.086067 24934.710938 84.089287 8236.700195 85.065376 6839.75 88.112282 5701.189941 89.03904 6910.779785 91.05484 28517.779297 92.058121 11603.290039 92.553658 8997.700195 93.070427 32028.539062 94.073677 13477.990234 95.086113 100574.148438 96.089684 27906.800781 97.065353 9431.650391 97.101852 23067.970703 98.060577 7929.120117 98.097031 4294.299805 98.104889 7976.870117 103.054703 9309.179688 105.069847 24927.330078 107.086357 27043.75 108.089546 6564.649902 109.101532 47963.449219 110.104919 17169.669922 111.080711 7679.75 112.083794 5677.939941 115.054321 29556.910156 116.057259 6273.22998 117.057732 9890.209961 117.070168 169348.875 118.065376 19154.089844 118.073517 72679.546875 119.068787 9516.150391 119.085678 19343.5 121.101173 23595.410156 122.104523 11383.339844 123.117264 26550.820312 124.119873 9112.679688 128.049789 5878.589844 129.052597 6680.629883 130.065109 79370.578125 131.069214 27760.25 132.08078 72289.59375 133.084991 30752.019531 133.101028 31111.800781 134.105026 13441.900391 135.116669 10251.75 136.120407 6919.430176 137.095566 7302.310059 137.132111 12259.330078 143.073181 108285.367188 144.080841 10441321.0 145.084259 5833941.0 146.068237 15273.450195 146.09639 7052.089844 147.116959 12941.799805 148.120255 11673.030273 149.132111 11954.469727 150.136368 8915.780273 151.148651 7033.370117 155.059494 28043.259766 156.063675 13530.089844 156.08078 51426.710938 157.08432 35131.589844 158.060638 10661.269531 158.096817 19474.220703 159.090561 47987.339844 160.094589 34792.320312 161.107269 899463.8125 162.110764 493185.25 163.147949 13996.900391 164.15123 5693.959961 168.080673 19024.560547 168.735153 5687.27002 169.085052 8744.820312 170.09642 18576.929688 171.09967 15451.980469 172.075882 16232.5 173.078644 9137.759766 175.1483 8558.990234 176.150299 5166.399902 179.179642 10046.900391 180.182037 8223.990234 181.086212 5417.5 182.09584 13893.75 183.1008 16988.789062 184.111404 14138.19043 185.115128 13756.669922 195.102158 4948.509766 196.111801 12351.709961 197.116074 7870.850098 198.092117 7104.899902 199.131439 5989.339844 211.133972 5074.359863 212.141754 5442.720215 226.159302 9606.639648 227.161697 5489.850098 240.174561 13616.879883 241.178253 28351.960938 245.226212 15657.790039 246.230179 37844.949219 254.189285 6796.959961 255.192749 11837.860352 263.237213 14563.200195 264.240692 30852.859375 269.207031 7169.589844 280.206085 7401.759766 280.262726 15239.240234 281.172455 10135.259766 281.266205 26871.240234 283.226746 6653.890137 297.197815 5837.52002 298.199646 10369.589844 306.278717 16129.910156 307.282227 34079.730469 309.241333 6999.890137 312.214081 9497.94043 323.219299 5467.160156 323.255035 6001.399902 328.247131 7486.52002 368.044342 4784.680176 379.320038 19296.970703 389.304779 9651.629883 395.311218 9532.589844 406.330139 5263.330078 407.31369 406498.21875 424.340057 1199831.125 442.33078 18206.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016279532 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_204.mzML:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279532 SCANS=4394 51.852551 1058.079956 67.086487 1236.800049 71.086189 1619.560059 88.112556 2117.840088 89.059883 2226.340088 98.060623 1814.930054 102.055077 2689.199951 113.071426 8848.700195 114.054901 1591.819946 118.651993 1732.01001 130.085831 1999.910034 130.795151 1759.0 133.085739 5261.589844 144.080353 1797.48999 150.279282 1531.569946 155.117645 16315.700195 156.138351 22271.359375 172.076126 3711.449951 189.101868 11478.040039 198.123642 108683.03125 200.070374 3557.379883 227.138687 2280.840088 244.164886 10261.459961 248.023102 1560.780029 257.431976 1529.77002 273.157288 2525.72998 284.473724 1863.550049 287.175049 2734.810059 290.209503 2344.850098 296.196075 11383.0 342.238403 11028.009766 388.258606 4260.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016279535 PEPMASS=439.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-phenylalanine_L-phenylalanine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H34N2O4/c1-2-3-4-5-12-17-24(29)27-22(18-20-13-8-6-9-14-20)25(30)28-23(26(31)32)19-21-15-10-7-11-16-21/h6-11,13-16,22-23H,2-5,12,17-19H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23-/m0/s1 INCHIAUX=WHQPYFYUMUPGQL-GOTSBHOMSA-N PUBMED=AP_204.mzML:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279535 SCANS=4395 50.197369 1180.609985 51.588348 1251.780029 76.14035 1468.699951 83.049881 16672.849609 99.014389 1813.469971 120.186569 1590.939941 121.064934 34869.199219 138.091324 9025.679688 150.892258 1705.780029 180.398697 1603.72998 220.13298 39798.328125 235.211914 1766.969971 239.362244 1698.890015 257.219452 1926.469971 315.159943 1707.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016279537 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_204.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279537 SCANS=4396 59.519421 1222.660034 68.014793 1431.410034 69.070709 11052.540039 72.08181 1983.180054 84.045036 4096.220215 86.097054 320585.3125 114.449608 1707.640015 132.10199 333819.0625 140.034103 10516.570312 158.032394 1106.420044 158.044678 25387.339844 187.061096 1536.52002 218.0923 3230.110107 228.754898 1686.939941 297.509399 1688.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016279539 PEPMASS=521.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-histidine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)33-27(23(2)3)28(35)32-25(29(36)37)20-24-21-30-22-31-24/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=DLFCLZDYRDLXJS-BDYUSTAISA-N PUBMED=AP_204.mzML:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279539 SCANS=4397 55.027439 1427.22998 57.453232 1643.420044 72.081627 8878.30957 72.710052 1714.109985 74.669159 1671.069946 92.553223 3036.669922 97.076309 4755.370117 99.326874 1908.959961 105.07 2044.060059 114.103043 25304.480469 115.086922 2601.389893 119.086182 3049.429932 122.688293 1875.25 128.107269 2329.080078 133.100967 5222.390137 145.101486 4075.580078 147.11702 3528.929932 154.122681 2817.219971 157.101578 3370.370117 159.116882 4317.950195 161.132141 2458.169922 185.132614 5817.819824 199.147964 3785.75 209.132492 6687.149902 211.147232 2307.48999 213.164047 5034.950195 223.722305 2095.850098 227.1427 3362.310059 227.178375 2352.98999 237.163742 1991.079956 310.10144 2096.149902 315.948242 1915.599976 319.242249 5121.189941 337.251984 7757.600098 407.339142 2896.889893 408.325531 3563.100098 433.318481 1993.550049 450.347015 16040.320312 451.050415 2159.820068 503.395355 9368.209961 521.406128 325834.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016279541 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279541 SCANS=4398 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279543 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)17-11(8-22)13(19)16-7-5-4-6-10(15)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=DEGDTIXBPGARQF-HJUGMNLHSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279543 SCANS=4399 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279545 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_204.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279545 SCANS=4400 51.023949 2095.76001 52.68243 1824.119995 54.221169 1835.060059 54.257271 2112.689941 54.807911 2013.660034 61.83215 2048.199951 63.15295 1874.119995 65.03952 3011.570068 66.949707 2220.199951 77.03949 3371.139893 84.081337 16960.660156 86.096931 10242.620117 91.054771 136238.96875 92.547089 4868.790039 93.070312 4314.890137 95.049606 57701.429688 98.096611 4016.719971 103.054573 7098.100098 107.049431 12868.070312 109.06501 7597.490234 118.065262 9209.889648 119.049347 333208.53125 121.065002 16347.459961 123.044197 489392.25 130.086456 6596.359863 136.075684 1546187.625 137.059418 7798.640137 138.047562 2353.530029 147.043976 245657.515625 147.112778 7525.47998 160.075104 3845.149902 162.091492 3847.320068 165.054581 1339771.0 172.075577 8769.610352 176.037689 3822.459961 182.0811 1336110.125 186.021042 3862.439941 188.036591 3053.560059 189.102448 5151.47998 200.070496 7950.649902 204.031281 4834.379883 217.097214 5086.459961 221.682968 2590.409912 232.026779 3024.530029 258.09903 2106.350098 280.967804 2484.110107 289.120514 9025.669922 317.115417 29362.400391 346.176758 12676.370117 363.202423 10340.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016279547 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C14H21N3O5/c1-4-5-11(19)17-12(8(2)3)13(20)16-9(14(21)22)6-7-10(15)18/h8-9,12H,6-7H2,1-3H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=IAEHORDCKVKJAO-CABZTGNLSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279547 SCANS=4401 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279548 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)19-14(10-13-8-6-5-7-9-13)16(21)18-12(3)17(22)23/h4-9,12,14H,10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=BWCIXNQCDRFZPB-LMXVOCTKSA-N PUBMED=AP_204.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279548 SCANS=4402 57.8764 1219.400024 63.865799 1305.810059 66.253418 1396.73999 70.107681 1537.589966 70.523422 1425.900024 77.039719 1421.199951 82.818077 1336.459961 83.828293 1405.72998 84.081429 9818.669922 86.097076 19293.919922 91.054733 2406.120117 92.548126 1959.359985 93.07032 4330.160156 98.096848 16588.779297 103.054527 3757.780029 103.123337 13269.910156 112.112679 1586.73999 119.04911 1793.569946 119.349937 1326.47998 121.065018 176138.734375 123.043602 1861.439941 129.138351 1754.439941 135.276962 1376.780029 136.075577 7063.410156 138.0914 48324.710938 144.081024 1435.579956 145.064987 2591.590088 148.942551 1536.040039 160.075424 7640.169922 162.091202 2069.179932 165.054428 7498.319824 172.075684 13548.80957 182.080811 4754.220215 185.812393 1553.660034 186.45079 1458.050049 188.071518 1794.75 189.102219 6260.069824 200.07077 12698.660156 202.878754 1645.530029 217.096924 6508.430176 247.00322 1429.209961 285.160034 2895.030029 301.202209 2366.679932 302.185913 27825.380859 319.153442 4829.779785 319.212524 21098.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016279550 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-leucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-23-27(32)30-25(28(33)34)22-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b12-11-/t25-/m0/s1 INCHIAUX=BQENGNQWNZSCJE-MQCQLYSJSA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279550 SCANS=4403 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279553 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279553 SCANS=4404 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279555 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_204.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279555 SCANS=4405 55.398361 1353.209961 56.965618 1652.77002 62.54924 1385.660034 64.437088 1301.98999 75.487938 1454.369995 81.023781 1684.469971 84.081497 1463.22998 86.097023 2057.080078 91.054787 2669.889893 95.04982 1570.719971 99.044403 1670.780029 102.213112 1297.650024 119.04937 9613.900391 121.065224 1615.119995 123.04422 14914.330078 136.07579 47098.371094 136.086075 3160.320068 147.043793 7471.620117 165.054703 41481.171875 167.884048 1402.290039 167.931183 1365.790039 182.081161 41035.011719 189.926804 1295.780029 192.034698 2241.290039 194.049576 2692.139893 199.636185 1606.97998 212.059372 2822.51001 218.047729 2166.659912 233.5383 1310.75 238.038971 8510.240234 254.803024 1866.560059 256.048798 12764.089844 266.034119 5590.0 274.056244 1634.660034 284.419495 1415.959961 293.0802 2247.530029 333.799377 1614.310059 339.241455 2164.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016279557 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)17-11(9-22)13(19)16-8-5-4-6-10(15)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SSGSFJDQBHXOFZ-QWRGUYRKSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279557 SCANS=4406 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279559 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279559 SCANS=4407 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279561 PEPMASS=760.646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-histidine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C43H81N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-40(51)49-39(34-37-35-46-36-48-37)41(52)50-43(45)47-33-30-31-38(44)42(53)54/h35-36,38-39H,2-34,44H2,1H3,(H,46,48)(H,49,51)(H,53,54)(H3,45,47,50,52)/t38-,39-/m0/s1 INCHIAUX=OAOLTWLWMHLUIT-YDAXCOIMSA-N PUBMED=AP_204.mzML:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279561 SCANS=4408 50.67289 2044.5 52.08234 2053.219971 59.148338 2371.629883 60.249531 2547.939941 63.93512 2184.899902 67.055054 3717.429932 69.070663 3119.219971 71.08638 21708.730469 79.054749 5436.77002 81.070511 11476.009766 82.604553 2955.139893 83.086029 4463.0 85.065193 2961.580078 86.097061 13731.950195 87.139862 2659.280029 88.112709 144665.4375 91.054443 6835.399902 93.070427 11731.700195 95.08596 12260.25 97.101562 5254.759766 105.07032 18704.699219 107.086281 15620.259766 109.101486 7052.819824 117.070297 6426.299805 119.085808 25272.75 121.101517 14453.610352 121.341614 2727.120117 123.117302 5686.790039 126.128036 10122.519531 129.069763 5849.149902 131.085403 16775.199219 133.101318 23256.759766 135.116791 7490.399902 142.122772 9789.509766 143.085495 21194.800781 145.101212 37926.460938 147.116928 18040.509766 149.132614 3198.080078 155.085403 6087.040039 156.093201 3701.929932 156.138626 3938.699951 157.101288 41022.839844 159.116745 56291.269531 161.132736 14356.759766 163.111542 3977.149902 169.100571 12973.780273 170.153854 116990.90625 171.116913 24021.169922 173.132263 13164.240234 175.111832 5186.740234 175.147858 7641.910156 183.11702 22730.039062 184.124161 3532.110107 184.169998 4966.799805 185.096207 10941.120117 185.132553 30968.269531 187.111801 6151.779785 187.147888 11994.379883 189.163879 3507.399902 191.142166 3086.47998 194.108749 4022.080078 195.116562 4930.109863 196.169739 7900.899902 197.132629 8496.860352 198.185364 4459.819824 199.147903 43772.089844 201.163467 14300.5 209.132416 52326.53125 210.184631 16104.129883 211.148239 11943.80957 212.201004 5789.569824 213.163681 42075.109375 213.627777 2895.679932 215.179535 5295.720215 223.147308 3742.580078 224.200958 10261.429688 225.163208 12960.910156 226.215469 3910.620117 227.143402 45556.519531 227.17894 31992.939453 229.15831 6165.930176 236.201019 5821.22998 237.164352 5125.75 238.215332 4231.140137 239.18013 5512.160156 241.158218 5243.259766 241.194977 20425.009766 243.173935 3163.97998 250.217316 3303.290039 255.174042 3592.5 262.217682 4097.319824 263.178772 4173.839844 264.232483 5884.149902 276.23291 4629.649902 277.195129 3189.0 278.24823 3423.689941 290.249847 3438.22998 293.225525 9818.780273 295.208069 6285.939941 295.242065 21464.230469 302.246124 5577.930176 314.246826 11233.870117 316.263733 9139.139648 318.278412 3234.719971 319.241608 53703.589844 328.263702 5571.620117 329.394897 3204.840088 330.278564 6069.709961 337.252075 110691.421875 369.580902 2992.310059 370.311157 4197.419922 382.307861 3544.699951 406.348267 4328.589844 424.356995 545957.4375 442.368652 24939.960938 460.377716 7946.009766 720.060425 3763.949951 764.589722 2762.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279563 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279563 SCANS=4409 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279565 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-17(13-11-12-15-22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=LSVONOWWCLTFLV-AOIWGVFYSA-N PUBMED=AP_204.mzML:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279565 SCANS=4410 56.64772 1126.599976 57.402039 1231.150024 74.160751 1524.319946 93.070557 1496.23999 102.055183 3224.820068 108.255852 1704.75 113.070663 1885.77002 119.08577 10126.349609 120.088943 4402.089844 121.06517 4888.640137 127.111023 1667.640015 129.303024 1606.569946 130.085846 3839.530029 133.101227 1833.920044 144.080811 4065.909912 155.117493 2580.790039 179.034821 1769.890015 184.169647 1964.170044 191.050018 1857.73999 198.123734 20593.310547 217.622452 1498.310059 224.609879 1579.900024 244.165192 4638.910156 273.141388 2691.790039 324.22699 10471.530273 370.270386 4120.72998 416.271606 2770.110107 416.319336 4149.629883 416.367218 2966.98999 441.700928 1929.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016279567 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)26-21(28)17-19(24)22(29)25-18(2)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,29)(H,30,31)(H,26,27,28)/t18-,19-/m0/s1 INCHIAUX=PQVPYHFPFLGUJV-OALUTQOASA-N PUBMED=AP_204.mzML:scan:3045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279567 SCANS=4411 55.054989 18166.210938 67.055023 59175.480469 68.058197 12961.900391 69.070763 32299.179688 70.073997 4565.509766 71.08593 6504.27002 77.039452 5917.169922 79.054893 22760.859375 80.058273 8321.700195 81.070587 93128.15625 82.073952 21195.890625 83.049797 4799.069824 83.086067 24934.710938 84.089287 8236.700195 85.065376 6839.75 88.112282 5701.189941 89.03904 6910.779785 91.05484 28517.779297 92.058121 11603.290039 92.553658 8997.700195 93.070427 32028.539062 94.073677 13477.990234 95.086113 100574.148438 96.089684 27906.800781 97.065353 9431.650391 97.101852 23067.970703 98.060577 7929.120117 98.097031 4294.299805 98.104889 7976.870117 103.054703 9309.179688 105.069847 24927.330078 107.086357 27043.75 108.089546 6564.649902 109.101532 47963.449219 110.104919 17169.669922 111.080711 7679.75 112.083794 5677.939941 115.054321 29556.910156 116.057259 6273.22998 117.057732 9890.209961 117.070168 169348.875 118.065376 19154.089844 118.073517 72679.546875 119.068787 9516.150391 119.085678 19343.5 121.101173 23595.410156 122.104523 11383.339844 123.117264 26550.820312 124.119873 9112.679688 128.049789 5878.589844 129.052597 6680.629883 130.065109 79370.578125 131.069214 27760.25 132.08078 72289.59375 133.084991 30752.019531 133.101028 31111.800781 134.105026 13441.900391 135.116669 10251.75 136.120407 6919.430176 137.095566 7302.310059 137.132111 12259.330078 143.073181 108285.367188 144.080841 10441321.0 145.084259 5833941.0 146.068237 15273.450195 146.09639 7052.089844 147.116959 12941.799805 148.120255 11673.030273 149.132111 11954.469727 150.136368 8915.780273 151.148651 7033.370117 155.059494 28043.259766 156.063675 13530.089844 156.08078 51426.710938 157.08432 35131.589844 158.060638 10661.269531 158.096817 19474.220703 159.090561 47987.339844 160.094589 34792.320312 161.107269 899463.8125 162.110764 493185.25 163.147949 13996.900391 164.15123 5693.959961 168.080673 19024.560547 168.735153 5687.27002 169.085052 8744.820312 170.09642 18576.929688 171.09967 15451.980469 172.075882 16232.5 173.078644 9137.759766 175.1483 8558.990234 176.150299 5166.399902 179.179642 10046.900391 180.182037 8223.990234 181.086212 5417.5 182.09584 13893.75 183.1008 16988.789062 184.111404 14138.19043 185.115128 13756.669922 195.102158 4948.509766 196.111801 12351.709961 197.116074 7870.850098 198.092117 7104.899902 199.131439 5989.339844 211.133972 5074.359863 212.141754 5442.720215 226.159302 9606.639648 227.161697 5489.850098 240.174561 13616.879883 241.178253 28351.960938 245.226212 15657.790039 246.230179 37844.949219 254.189285 6796.959961 255.192749 11837.860352 263.237213 14563.200195 264.240692 30852.859375 269.207031 7169.589844 280.206085 7401.759766 280.262726 15239.240234 281.172455 10135.259766 281.266205 26871.240234 283.226746 6653.890137 297.197815 5837.52002 298.199646 10369.589844 306.278717 16129.910156 307.282227 34079.730469 309.241333 6999.890137 312.214081 9497.94043 323.219299 5467.160156 323.255035 6001.399902 328.247131 7486.52002 368.044342 4784.680176 379.320038 19296.970703 389.304779 9651.629883 395.311218 9532.589844 406.330139 5263.330078 407.31369 406498.21875 424.340057 1199831.125 442.33078 18206.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016279569 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_204.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279569 SCANS=4412 59.519421 1222.660034 68.014793 1431.410034 69.070709 11052.540039 72.08181 1983.180054 84.045036 4096.220215 86.097054 320585.3125 114.449608 1707.640015 132.10199 333819.0625 140.034103 10516.570312 158.032394 1106.420044 158.044678 25387.339844 187.061096 1536.52002 218.0923 3230.110107 228.754898 1686.939941 297.509399 1688.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016279571 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_204.mzML:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279571 SCANS=4413 51.852551 1058.079956 67.086487 1236.800049 71.086189 1619.560059 88.112556 2117.840088 89.059883 2226.340088 98.060623 1814.930054 102.055077 2689.199951 113.071426 8848.700195 114.054901 1591.819946 118.651993 1732.01001 130.085831 1999.910034 130.795151 1759.0 133.085739 5261.589844 144.080353 1797.48999 150.279282 1531.569946 155.117645 16315.700195 156.138351 22271.359375 172.076126 3711.449951 189.101868 11478.040039 198.123642 108683.03125 200.070374 3557.379883 227.138687 2280.840088 244.164886 10261.459961 248.023102 1560.780029 257.431976 1529.77002 273.157288 2525.72998 284.473724 1863.550049 287.175049 2734.810059 290.209503 2344.850098 296.196075 11383.0 342.238403 11028.009766 388.258606 4260.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016279573 PEPMASS=509.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-tyrosine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-23(32)26(34)28-22(18-20-14-16-21(31)17-15-20)25(33)29-24(19(2)30)27(35)36/h14-17,19,22-24,30-32H,3-13,18H2,1-2H3,(H,28,34)(H,29,33)(H,35,36)/t19-,22+,23?,24+/m1/s1 INCHIAUX=DRDVFHVVPQPWHM-WHKDDAHASA-N PUBMED=AP_204.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279573 SCANS=4414 57.710831 1630.420044 57.86058 1667.560059 58.066051 5629.25 62.413521 1796.780029 72.081757 5707.129883 72.094223 1593.390015 81.053337 1849.550049 81.268181 1871.369995 84.081459 39654.921875 106.927597 1690.969971 110.096733 3522.0 112.112427 171881.3125 113.071358 3151.709961 118.065788 2078.379883 121.065063 43377.050781 124.796043 1883.140015 129.138763 211547.15625 130.065796 6577.299805 144.044418 53683.699219 153.102936 6823.799805 155.117859 57457.300781 162.056122 4315.700195 184.20137 2170.189941 199.050049 40377.121094 200.120499 2945.52002 200.985855 2109.889893 201.102188 69023.890625 203.386139 1880.310059 212.177002 2103.830078 226.097244 2884.070068 227.08136 53446.53125 229.202255 7787.649902 240.462341 2261.290039 244.108398 2461.23999 272.17514 15368.870117 298.154053 10184.94043 307.108643 2944.47998 338.693817 1926.719971 346.155914 10496.099609 346.26236 4759.740234 364.166107 16349.709961 375.516541 2008.73999 417.229919 16165.0 435.2388 129301.25 509.323639 59373.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016279575 PEPMASS=318.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-cysteine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H23N3O4S/c1-8(2)11(17)16-10(7-21)12(18)15-6-4-3-5-9(14)13(19)20/h9-10,21H,1,3-7,14H2,2H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=CTIURKVPZBOPGA-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279575 SCANS=4415 53.342602 1109.109985 57.209518 1094.400024 63.967579 1103.300049 72.081413 3419.560059 78.627281 1269.180054 82.97831 1348.219971 87.044884 7950.919922 87.936234 1266.699951 92.177177 1207.609985 123.239433 1534.089966 144.081192 2382.899902 170.835403 1623.76001 232.111984 64476.960938 318.148682 59704.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016279577 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279577 SCANS=4416 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279579 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_204.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279579 SCANS=4417 51.023918 2162.040039 58.992512 1706.609985 60.99165 1784.209961 65.926193 1615.689941 67.651314 1713.640015 74.097351 2445.26001 77.035713 1972.77002 77.039658 8085.450195 78.964172 1903.290039 79.054733 14885.450195 80.050148 1949.969971 91.054642 19410.060547 91.058937 1621.810059 92.547028 3669.01001 93.070473 28995.880859 95.049698 9416.469727 103.05468 176714.984375 107.049507 51586.019531 117.985641 2186.870117 118.064903 4306.720215 119.073578 2342.199951 120.081047 3838223.75 121.065063 3408.090088 131.049225 108982.71875 148.075089 3167.879883 149.059769 98097.867188 166.086258 2087779.375 167.068771 2705.159912 238.157196 1873.900024 302.153717 1985.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016279580 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_204.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279580 SCANS=4418 54.28973 1137.23999 57.234058 1485.359985 59.652809 1432.949951 61.10693 1210.589966 61.112431 1195.949951 61.115971 1176.5 74.88179 1490.650024 76.110733 1282.670044 79.210274 1351.880005 95.522827 1441.709961 112.112831 1816.369995 120.081146 2892.189941 128.050766 1460.969971 129.109329 1569.119995 160.075623 13405.75 164.920624 1871.060059 179.617905 1634.619995 188.068161 154184.703125 222.41893 1654.400024 289.260864 1479.52002 293.729889 1496.839966 353.324738 1621.219971 369.603912 1486.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016279582 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279582 SCANS=4419 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279584 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_204.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279584 SCANS=4420 51.278172 1396.180054 57.13443 1075.560059 57.792019 1104.079956 61.90012 1112.540039 70.065918 73311.882812 70.069809 3472.26001 72.081703 1905.640015 74.024483 3335.540039 84.081657 1510.030029 86.097183 2368.330078 90.055603 9118.379883 116.07093 306456.875 118.086159 1618.609985 122.027313 6711.709961 136.086594 1429.099976 151.983414 6159.72998 220.969376 1458.310059 232.026337 1443.599976 273.18634 1492.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016279586 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C35H60N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(3)5-2)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t28-,31+,33-/m1/s1 INCHIAUX=JXTBNCGIJSVQMK-UFCSOYEJSA-N PUBMED=AP_204.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279586 SCANS=4421 76.450523 1637.630005 77.43132 2037.849976 83.086441 2006.079956 88.112747 12348.740234 92.546913 5227.439941 98.886238 1882.02002 105.070587 4127.080078 107.086647 2550.23999 119.08532 3852.280029 128.107529 3892.419922 142.383438 2138.189941 143.084808 2610.860107 144.080475 4214.560059 147.117035 2347.5 157.100876 3716.600098 159.116684 3789.429932 161.131927 2630.879883 170.154312 10207.660156 183.118439 2212.610107 185.132599 4669.419922 199.150055 3137.439941 209.132812 4500.370117 213.164078 5926.600098 227.143311 2685.340088 227.179672 2900.25 229.195465 2291.600098 241.195587 2176.27002 319.243774 4197.779785 337.217102 2583.300049 337.251892 9305.230469 382.310669 6168.029785 383.314575 11425.679688 424.357269 45855.589844 425.363617 2111.330078 442.36795 3426.889893 556.681824 2266.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016279588 PEPMASS=760.646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C43H81N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-40(51)49-38(31-30-33-47-43(44)45)41(52)50-39(42(53)54)34-37-35-46-36-48-37/h35-36,38-39H,2-34H2,1H3,(H,46,48)(H,49,51)(H,50,52)(H,53,54)(H4,44,45,47)/t38-,39-/m0/s1 INCHIAUX=UPOIFGVHJBUSPZ-YDAXCOIMSA-N PUBMED=AP_204.mzML:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279588 SCANS=4422 50.67289 2044.5 52.08234 2053.219971 59.148338 2371.629883 60.249531 2547.939941 63.93512 2184.899902 67.055054 3717.429932 69.070663 3119.219971 71.08638 21708.730469 79.054749 5436.77002 81.070511 11476.009766 82.604553 2955.139893 83.086029 4463.0 85.065193 2961.580078 86.097061 13731.950195 87.139862 2659.280029 88.112709 144665.4375 91.054443 6835.399902 93.070427 11731.700195 95.08596 12260.25 97.101562 5254.759766 105.07032 18704.699219 107.086281 15620.259766 109.101486 7052.819824 117.070297 6426.299805 119.085808 25272.75 121.101517 14453.610352 121.341614 2727.120117 123.117302 5686.790039 126.128036 10122.519531 129.069763 5849.149902 131.085403 16775.199219 133.101318 23256.759766 135.116791 7490.399902 142.122772 9789.509766 143.085495 21194.800781 145.101212 37926.460938 147.116928 18040.509766 149.132614 3198.080078 155.085403 6087.040039 156.093201 3701.929932 156.138626 3938.699951 157.101288 41022.839844 159.116745 56291.269531 161.132736 14356.759766 163.111542 3977.149902 169.100571 12973.780273 170.153854 116990.90625 171.116913 24021.169922 173.132263 13164.240234 175.111832 5186.740234 175.147858 7641.910156 183.11702 22730.039062 184.124161 3532.110107 184.169998 4966.799805 185.096207 10941.120117 185.132553 30968.269531 187.111801 6151.779785 187.147888 11994.379883 189.163879 3507.399902 191.142166 3086.47998 194.108749 4022.080078 195.116562 4930.109863 196.169739 7900.899902 197.132629 8496.860352 198.185364 4459.819824 199.147903 43772.089844 201.163467 14300.5 209.132416 52326.53125 210.184631 16104.129883 211.148239 11943.80957 212.201004 5789.569824 213.163681 42075.109375 213.627777 2895.679932 215.179535 5295.720215 223.147308 3742.580078 224.200958 10261.429688 225.163208 12960.910156 226.215469 3910.620117 227.143402 45556.519531 227.17894 31992.939453 229.15831 6165.930176 236.201019 5821.22998 237.164352 5125.75 238.215332 4231.140137 239.18013 5512.160156 241.158218 5243.259766 241.194977 20425.009766 243.173935 3163.97998 250.217316 3303.290039 255.174042 3592.5 262.217682 4097.319824 263.178772 4173.839844 264.232483 5884.149902 276.23291 4629.649902 277.195129 3189.0 278.24823 3423.689941 290.249847 3438.22998 293.225525 9818.780273 295.208069 6285.939941 295.242065 21464.230469 302.246124 5577.930176 314.246826 11233.870117 316.263733 9139.139648 318.278412 3234.719971 319.241608 53703.589844 328.263702 5571.620117 329.394897 3204.840088 330.278564 6069.709961 337.252075 110691.421875 369.580902 2992.310059 370.311157 4197.419922 382.307861 3544.699951 406.348267 4328.589844 424.356995 545957.4375 442.368652 24939.960938 460.377716 7946.009766 720.060425 3763.949951 764.589722 2762.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279589 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(4)5)30(35)32-27(31(36)37)24-25(2)3/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=PGONSRIERDGYRM-MFGUWNJPSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279589 SCANS=4423 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279592 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-10(6-4-5-8-15)13(19)17-11(9-22)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=HTXHJGYFGKGZRY-HFCJNZDQSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279592 SCANS=4424 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279594 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279594 SCANS=4425 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279596 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279596 SCANS=4426 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279598 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_204.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279598 SCANS=4427 53.348381 1362.660034 61.653309 1411.0 69.070602 3159.149902 70.066254 1728.089966 76.175819 1553.170044 86.097069 122814.34375 91.054779 46543.679688 92.55307 2445.22998 93.070419 1831.630005 95.049599 21590.259766 103.054527 3403.889893 107.049438 3346.77002 109.064827 2874.659912 111.423782 1647.170044 112.112556 1950.339966 118.065163 2243.040039 119.049423 120419.523438 121.065063 4479.600098 123.044243 173410.09375 129.13826 1860.060059 132.102051 105831.546875 136.075729 562316.5625 144.081345 2050.719971 147.044022 80592.289062 165.054642 461661.9375 182.081146 399687.34375 196.505112 1507.099976 268.263519 4790.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279601 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_204.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279601 SCANS=4428 55.866638 1074.640015 56.050308 9613.290039 60.33284 1189.939941 61.011459 3878.76001 75.033333 1411.599976 84.081482 1291.699951 86.096916 6014.209961 87.026672 2577.110107 95.061279 1315.630005 99.816856 1336.219971 102.05555 9607.540039 104.053253 52646.519531 112.112556 3172.600098 132.102005 3970.030029 133.03183 67048.320312 139.039261 1477.530029 145.096802 3404.320068 150.05835 140391.0 152.101273 2170.419922 152.991745 1377.01001 168.059097 3409.02002 173.249756 1366.160034 186.069962 3115.48999 194.049698 1566.630005 210.044006 1436.530029 238.038376 3758.459961 244.339539 1625.52002 256.049133 6047.470215 307.166504 2180.929932 307.270569 2746.48999 323.703949 1815.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016279603 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_204.mzML:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279603 SCANS=4429 51.05632 1314.160034 53.209049 1507.180054 56.44772 1271.349976 59.558689 1291.130005 63.53511 1305.199951 71.086388 14586.820312 80.679443 1334.810059 91.054909 13856.679688 93.070557 30094.449219 95.04966 6991.5 99.080879 15278.370117 103.054741 18590.869141 104.8181 1408.48999 120.081413 2212.27002 121.065063 509830.75 121.603554 2148.75 127.848701 1385.140015 138.091431 48847.769531 142.122955 2278.25 144.138336 2572.02002 149.096222 20930.859375 159.851852 1623.060059 165.054626 4345.25 173.712265 1743.969971 182.081223 9531.44043 193.085968 116995.710938 206.921478 1665.420044 210.112457 132125.1875 228.122467 1942.410034 236.164261 26932.830078 247.973999 1646.589966 264.195709 62966.539062 275.413696 1527.5 280.154114 54083.960938 308.185486 380102.1875 325.196106 1820.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016279605 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279605 SCANS=4430 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279607 PEPMASS=318.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-cysteine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H23N3O4S/c1-8(2)11(17)16-10(7-21)12(18)15-9(13(19)20)5-3-4-6-14/h9-10,21H,1,3-7,14H2,2H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=AVFIJAOTZNWDIR-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279607 SCANS=4431 53.342602 1109.109985 57.209518 1094.400024 63.967579 1103.300049 72.081413 3419.560059 78.627281 1269.180054 82.97831 1348.219971 87.044884 7950.919922 87.936234 1266.699951 92.177177 1207.609985 123.239433 1534.089966 144.081192 2382.899902 170.835403 1623.76001 232.111984 64476.960938 318.148682 59704.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016279610 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_204.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279610 SCANS=4432 53.734421 1197.890015 63.16077 1403.109985 75.392891 1243.359985 79.206482 1234.26001 91.054787 20529.210938 93.070396 45300.789062 95.049713 11259.759766 101.491699 1516.890015 103.054649 32149.320312 105.045273 3821.209961 109.13031 1438.810059 112.076218 15863.870117 121.06498 381646.4375 130.614685 1573.560059 149.096649 8096.410156 150.43663 1554.97998 164.070648 3024.77002 193.085983 20827.320312 210.112595 4077.300049 232.133347 16212.469727 249.660477 1956.27002 260.164215 3318.800049 276.122314 4278.410156 304.153961 278573.25 END IONS BEGIN IONS TITLE=CCMSLIB00016279612 PEPMASS=576.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-histidine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C30H53N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)36-26(21-24-22-33-23-35-24)28(39)37-30(32)34-20-17-18-25(31)29(40)41/h9-10,22-23,25-26H,2-8,11-21,31H2,1H3,(H,33,35)(H,36,38)(H,40,41)(H3,32,34,37,39)/b10-9-/t25-,26-/m0/s1 INCHIAUX=GVPOOLVSETZTHL-WMCXYWROSA-N PUBMED=AP_204.mzML:scan:3110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279612 SCANS=4433 56.376541 1613.290039 64.171387 1674.76001 69.070663 1943.23999 71.086128 9185.610352 71.08947 1762.98999 81.070534 5627.950195 86.096962 5030.890137 88.112709 35052.058594 91.054787 3260.5 92.546333 6220.040039 93.070389 5700.060059 93.965843 1972.550049 95.085953 4068.209961 105.070328 3950.52002 107.0858 4330.830078 109.101593 3718.379883 119.085869 14183.160156 121.064857 9845.69043 121.101196 4356.560059 126.128258 4246.649902 131.085556 8133.72998 133.101303 4530.52002 135.116638 2477.47998 140.050781 1798.75 142.122406 3939.77002 143.085541 4633.259766 145.101379 11293.540039 147.117065 6498.459961 149.131699 2398.22998 155.084778 1976.829956 157.100967 9779.480469 159.116821 14345.019531 169.101593 2357.179932 170.154007 33514.691406 171.116684 8699.669922 173.13269 2762.050049 183.116943 6377.089844 185.09642 2760.120117 185.132492 9710.349609 187.147934 3851.110107 196.168579 2195.919922 197.134171 2772.120117 199.148514 14300.55957 201.125153 2054.580078 201.164062 3611.629883 209.132248 15973.0 210.185333 4751.290039 211.146851 4401.069824 213.163406 10685.55957 224.200378 2347.469971 225.162964 2414.439941 227.142731 8849.0 227.179153 8253.910156 241.195099 3740.209961 295.241577 3502.73999 314.245392 1975.790039 319.242615 7952.899902 336.266052 2013.890015 337.251862 21132.380859 424.301331 4239.129883 424.357147 70096.023438 442.369812 2806.26001 474.358398 3707.540039 567.834778 2328.040039 576.418396 8719.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016279614 PEPMASS=576.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-histidine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C30H53N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)36-26(21-24-22-33-23-35-24)28(39)37-30(32)34-20-17-18-25(31)29(40)41/h9-10,22-23,25-26H,2-8,11-21,31H2,1H3,(H,33,35)(H,36,38)(H,40,41)(H3,32,34,37,39)/b10-9-/t25-,26-/m0/s1 INCHIAUX=GVPOOLVSETZTHL-WMCXYWROSA-N PUBMED=AP_204.mzML:scan:3033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279614 SCANS=4434 50.032539 1478.109985 51.545071 1701.089966 53.21653 1823.469971 56.924461 1404.589966 57.29887 1770.869995 68.798119 1660.650024 69.034317 2218.52002 71.086433 5820.509766 74.167633 1614.530029 74.732529 1852.699951 81.070808 4087.77002 86.097153 2705.51001 88.112831 24727.509766 92.547096 3413.590088 93.070969 2504.719971 95.086143 2742.669922 97.101433 1752.839966 105.070663 5334.790039 107.08606 3206.659912 113.060333 3807.959961 119.086304 4893.609863 121.06601 3110.629883 122.547813 1894.02002 133.101517 4261.660156 135.116867 2101.429932 141.714447 1770.569946 143.085876 4788.859863 144.081223 6953.649902 145.101212 3979.669922 147.116623 4979.029785 149.942505 2227.25 157.101837 7510.330078 159.117294 9808.290039 161.133377 3175.840088 170.153931 22585.380859 171.117615 5116.970215 184.172073 2080.689941 185.132416 3222.570068 186.148865 2899.0 199.148376 7110.220215 209.133179 4430.22998 210.186447 3800.01001 211.149475 2677.669922 213.164551 8567.660156 227.143311 3867.409912 227.180206 6576.100098 241.196167 4367.379883 254.696472 1884.349976 295.242584 4742.319824 319.24292 7249.959961 337.252075 13784.860352 382.313232 2354.689941 397.851837 2207.590088 424.357056 56611.421875 442.368774 4900.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016279615 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_204.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279615 SCANS=4435 55.866638 1074.640015 56.050308 9613.290039 60.33284 1189.939941 61.011459 3878.76001 75.033333 1411.599976 84.081482 1291.699951 86.096916 6014.209961 87.026672 2577.110107 95.061279 1315.630005 99.816856 1336.219971 102.05555 9607.540039 104.053253 52646.519531 112.112556 3172.600098 132.102005 3970.030029 133.03183 67048.320312 139.039261 1477.530029 145.096802 3404.320068 150.05835 140391.0 152.101273 2170.419922 152.991745 1377.01001 168.059097 3409.02002 173.249756 1366.160034 186.069962 3115.48999 194.049698 1566.630005 210.044006 1436.530029 238.038376 3758.459961 244.339539 1625.52002 256.049133 6047.470215 307.166504 2180.929932 307.270569 2746.48999 323.703949 1815.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016279617 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(2)3)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=WFXCPULRTRVFSX-YTMVLYRLSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279617 SCANS=4436 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279620 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_204.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279620 SCANS=4437 69.070602 4191.330078 71.047081 1133.099976 71.050003 13449.490234 73.771652 1215.630005 82.065468 2388.580078 83.55069 1448.569946 86.096893 3322.189941 90.055458 7108.569824 91.05909 2358.419922 97.287598 1147.52002 98.060577 6057.799805 99.044563 131410.234375 100.671913 1551.650024 102.055611 1950.069946 110.060478 12611.759766 112.075996 15553.75 121.134857 1436.48999 129.102386 73901.117188 130.086151 2046.430054 158.117554 2256.889893 166.122116 4584.799805 167.566742 1266.439941 175.144272 10963.790039 181.133484 10749.179688 189.159714 2143.25 207.218323 1479.790039 209.128372 164519.140625 221.104858 1564.800049 227.138794 90655.328125 255.170776 8443.639648 273.122467 2738.439941 273.218109 2147.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016279622 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_204.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279622 SCANS=4438 55.866638 1074.640015 56.050308 9613.290039 60.33284 1189.939941 61.011459 3878.76001 75.033333 1411.599976 84.081482 1291.699951 86.096916 6014.209961 87.026672 2577.110107 95.061279 1315.630005 99.816856 1336.219971 102.05555 9607.540039 104.053253 52646.519531 112.112556 3172.600098 132.102005 3970.030029 133.03183 67048.320312 139.039261 1477.530029 145.096802 3404.320068 150.05835 140391.0 152.101273 2170.419922 152.991745 1377.01001 168.059097 3409.02002 173.249756 1366.160034 186.069962 3115.48999 194.049698 1566.630005 210.044006 1436.530029 238.038376 3758.459961 244.339539 1625.52002 256.049133 6047.470215 307.166504 2180.929932 307.270569 2746.48999 323.703949 1815.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016279625 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_204.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279625 SCANS=4439 59.519421 1222.660034 68.014793 1431.410034 69.070709 11052.540039 72.08181 1983.180054 84.045036 4096.220215 86.097054 320585.3125 114.449608 1707.640015 132.10199 333819.0625 140.034103 10516.570312 158.032394 1106.420044 158.044678 25387.339844 187.061096 1536.52002 218.0923 3230.110107 228.754898 1686.939941 297.509399 1688.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016279626 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)37-33(28(2)3)34(40)36-31(35(41)42)27-29-23-25-30(38)26-24-29/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/t31-,33-/m0/s1 INCHIAUX=FEFYYSRBHMHSCF-WEZIJMHWSA-N PUBMED=AP_204.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279626 SCANS=4440 76.450523 1637.630005 77.43132 2037.849976 83.086441 2006.079956 88.112747 12348.740234 92.546913 5227.439941 98.886238 1882.02002 105.070587 4127.080078 107.086647 2550.23999 119.08532 3852.280029 128.107529 3892.419922 142.383438 2138.189941 143.084808 2610.860107 144.080475 4214.560059 147.117035 2347.5 157.100876 3716.600098 159.116684 3789.429932 161.131927 2630.879883 170.154312 10207.660156 183.118439 2212.610107 185.132599 4669.419922 199.150055 3137.439941 209.132812 4500.370117 213.164078 5926.600098 227.143311 2685.340088 227.179672 2900.25 229.195465 2291.600098 241.195587 2176.27002 319.243774 4197.779785 337.217102 2583.300049 337.251892 9305.230469 382.310669 6168.029785 383.314575 11425.679688 424.357269 45855.589844 425.363617 2111.330078 442.36795 3426.889893 556.681824 2266.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016279628 PEPMASS=576.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H53N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)37-30(32)34-20-17-18-25(31)28(39)36-26(29(40)41)21-24-22-33-23-35-24/h9-10,22-23,25-26H,2-8,11-21,31H2,1H3,(H,33,35)(H,36,39)(H,40,41)(H3,32,34,37,38)/b10-9-/t25-,26-/m0/s1 INCHIAUX=FYRQQNJXUJYXIK-WMCXYWROSA-N PUBMED=AP_204.mzML:scan:3110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279628 SCANS=4441 56.376541 1613.290039 64.171387 1674.76001 69.070663 1943.23999 71.086128 9185.610352 71.08947 1762.98999 81.070534 5627.950195 86.096962 5030.890137 88.112709 35052.058594 91.054787 3260.5 92.546333 6220.040039 93.070389 5700.060059 93.965843 1972.550049 95.085953 4068.209961 105.070328 3950.52002 107.0858 4330.830078 109.101593 3718.379883 119.085869 14183.160156 121.064857 9845.69043 121.101196 4356.560059 126.128258 4246.649902 131.085556 8133.72998 133.101303 4530.52002 135.116638 2477.47998 140.050781 1798.75 142.122406 3939.77002 143.085541 4633.259766 145.101379 11293.540039 147.117065 6498.459961 149.131699 2398.22998 155.084778 1976.829956 157.100967 9779.480469 159.116821 14345.019531 169.101593 2357.179932 170.154007 33514.691406 171.116684 8699.669922 173.13269 2762.050049 183.116943 6377.089844 185.09642 2760.120117 185.132492 9710.349609 187.147934 3851.110107 196.168579 2195.919922 197.134171 2772.120117 199.148514 14300.55957 201.125153 2054.580078 201.164062 3611.629883 209.132248 15973.0 210.185333 4751.290039 211.146851 4401.069824 213.163406 10685.55957 224.200378 2347.469971 225.162964 2414.439941 227.142731 8849.0 227.179153 8253.910156 241.195099 3740.209961 295.241577 3502.73999 314.245392 1975.790039 319.242615 7952.899902 336.266052 2013.890015 337.251862 21132.380859 424.301331 4239.129883 424.357147 70096.023438 442.369812 2806.26001 474.358398 3707.540039 567.834778 2328.040039 576.418396 8719.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016279630 PEPMASS=576.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H53N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)37-30(32)34-20-17-18-25(31)28(39)36-26(29(40)41)21-24-22-33-23-35-24/h9-10,22-23,25-26H,2-8,11-21,31H2,1H3,(H,33,35)(H,36,39)(H,40,41)(H3,32,34,37,38)/b10-9-/t25-,26-/m0/s1 INCHIAUX=FYRQQNJXUJYXIK-WMCXYWROSA-N PUBMED=AP_204.mzML:scan:3033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279630 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279630 SCANS=4442 50.032539 1478.109985 51.545071 1701.089966 53.21653 1823.469971 56.924461 1404.589966 57.29887 1770.869995 68.798119 1660.650024 69.034317 2218.52002 71.086433 5820.509766 74.167633 1614.530029 74.732529 1852.699951 81.070808 4087.77002 86.097153 2705.51001 88.112831 24727.509766 92.547096 3413.590088 93.070969 2504.719971 95.086143 2742.669922 97.101433 1752.839966 105.070663 5334.790039 107.08606 3206.659912 113.060333 3807.959961 119.086304 4893.609863 121.06601 3110.629883 122.547813 1894.02002 133.101517 4261.660156 135.116867 2101.429932 141.714447 1770.569946 143.085876 4788.859863 144.081223 6953.649902 145.101212 3979.669922 147.116623 4979.029785 149.942505 2227.25 157.101837 7510.330078 159.117294 9808.290039 161.133377 3175.840088 170.153931 22585.380859 171.117615 5116.970215 184.172073 2080.689941 185.132416 3222.570068 186.148865 2899.0 199.148376 7110.220215 209.133179 4430.22998 210.186447 3800.01001 211.149475 2677.669922 213.164551 8567.660156 227.143311 3867.409912 227.180206 6576.100098 241.196167 4367.379883 254.696472 1884.349976 295.242584 4742.319824 319.24292 7249.959961 337.252075 13784.860352 382.313232 2354.689941 397.851837 2207.590088 424.357056 56611.421875 442.368774 4900.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016279633 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_204.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279633 SCANS=4443 53.348381 1362.660034 61.653309 1411.0 69.070602 3159.149902 70.066254 1728.089966 76.175819 1553.170044 86.097069 122814.34375 91.054779 46543.679688 92.55307 2445.22998 93.070419 1831.630005 95.049599 21590.259766 103.054527 3403.889893 107.049438 3346.77002 109.064827 2874.659912 111.423782 1647.170044 112.112556 1950.339966 118.065163 2243.040039 119.049423 120419.523438 121.065063 4479.600098 123.044243 173410.09375 129.13826 1860.060059 132.102051 105831.546875 136.075729 562316.5625 144.081345 2050.719971 147.044022 80592.289062 165.054642 461661.9375 182.081146 399687.34375 196.505112 1507.099976 268.263519 4790.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279635 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25+,27-/m1/s1 INCHIAUX=GHJAVEOAJPIQCK-OWUIDRKTSA-N PUBMED=AP_204.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279635 SCANS=4444 84.081337 2475.689941 86.097008 25130.089844 90.977211 3103.48999 102.010231 1983.579956 103.123413 3405.370117 124.005623 1803.349976 130.576553 2144.47998 138.416489 1707.77002 145.101044 2309.889893 159.116501 3671.909912 168.138 2351.330078 171.117462 2178.179932 185.16539 2613.389893 199.14827 3274.080078 209.133194 3755.98999 211.148575 1924.099976 213.163849 3166.409912 220.935196 3054.459961 227.142715 3857.870117 283.725403 1740.189941 288.922455 2232.48999 319.236847 1940.540039 337.251984 5572.279785 422.338501 3053.679932 439.274384 2168.350098 439.368561 26660.529297 457.378448 12841.5 475.390961 9789.230469 493.327911 3845.909912 493.400299 81541.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016279638 PEPMASS=683.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-arginine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=N)N INCHI=InChI=1S/C39H66N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-36(46)45(39(41)42)28-23-25-33(40)37(47)44-35(38(48)49)29-31-30-43-34-26-22-21-24-32(31)34/h21-22,24,26,30,33,35,43H,2-20,23,25,27-29,40H2,1H3,(H3,41,42)(H,44,47)(H,48,49)/t33-,35-/m0/s1 INCHIAUX=GKFMORFPIRSTQR-LRHLLKFHSA-N PUBMED=AP_204.mzML:scan:3433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279638 SCANS=4445 69.007118 1965.449951 75.661171 1836.77002 77.828667 1979.680054 83.410812 1916.939941 90.313026 2062.280029 134.857529 2348.300049 175.119568 2204.530029 250.789902 2148.780029 258.464813 2445.439941 405.627319 1979.420044 441.238098 4055.110107 441.297211 65139.199219 459.30722 4104.470215 683.40448 3511.26001 683.521606 58199.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016279639 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_204.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279639 SCANS=4446 69.070602 4191.330078 71.047081 1133.099976 71.050003 13449.490234 73.771652 1215.630005 82.065468 2388.580078 83.55069 1448.569946 86.096893 3322.189941 90.055458 7108.569824 91.05909 2358.419922 97.287598 1147.52002 98.060577 6057.799805 99.044563 131410.234375 100.671913 1551.650024 102.055611 1950.069946 110.060478 12611.759766 112.075996 15553.75 121.134857 1436.48999 129.102386 73901.117188 130.086151 2046.430054 158.117554 2256.889893 166.122116 4584.799805 167.566742 1266.439941 175.144272 10963.790039 181.133484 10749.179688 189.159714 2143.25 207.218323 1479.790039 209.128372 164519.140625 221.104858 1564.800049 227.138794 90655.328125 255.170776 8443.639648 273.122467 2738.439941 273.218109 2147.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016279641 PEPMASS=760.646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-histidine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C43H81N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-40(51)49-39(34-37-35-46-36-48-37)41(52)50-38(42(53)54)31-30-33-47-43(44)45/h35-36,38-39H,2-34H2,1H3,(H,46,48)(H,49,51)(H,50,52)(H,53,54)(H4,44,45,47)/t38-,39-/m0/s1 INCHIAUX=YFKFIQDUYAOQCO-YDAXCOIMSA-N PUBMED=AP_204.mzML:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279641 SCANS=4447 50.67289 2044.5 52.08234 2053.219971 59.148338 2371.629883 60.249531 2547.939941 63.93512 2184.899902 67.055054 3717.429932 69.070663 3119.219971 71.08638 21708.730469 79.054749 5436.77002 81.070511 11476.009766 82.604553 2955.139893 83.086029 4463.0 85.065193 2961.580078 86.097061 13731.950195 87.139862 2659.280029 88.112709 144665.4375 91.054443 6835.399902 93.070427 11731.700195 95.08596 12260.25 97.101562 5254.759766 105.07032 18704.699219 107.086281 15620.259766 109.101486 7052.819824 117.070297 6426.299805 119.085808 25272.75 121.101517 14453.610352 121.341614 2727.120117 123.117302 5686.790039 126.128036 10122.519531 129.069763 5849.149902 131.085403 16775.199219 133.101318 23256.759766 135.116791 7490.399902 142.122772 9789.509766 143.085495 21194.800781 145.101212 37926.460938 147.116928 18040.509766 149.132614 3198.080078 155.085403 6087.040039 156.093201 3701.929932 156.138626 3938.699951 157.101288 41022.839844 159.116745 56291.269531 161.132736 14356.759766 163.111542 3977.149902 169.100571 12973.780273 170.153854 116990.90625 171.116913 24021.169922 173.132263 13164.240234 175.111832 5186.740234 175.147858 7641.910156 183.11702 22730.039062 184.124161 3532.110107 184.169998 4966.799805 185.096207 10941.120117 185.132553 30968.269531 187.111801 6151.779785 187.147888 11994.379883 189.163879 3507.399902 191.142166 3086.47998 194.108749 4022.080078 195.116562 4930.109863 196.169739 7900.899902 197.132629 8496.860352 198.185364 4459.819824 199.147903 43772.089844 201.163467 14300.5 209.132416 52326.53125 210.184631 16104.129883 211.148239 11943.80957 212.201004 5789.569824 213.163681 42075.109375 213.627777 2895.679932 215.179535 5295.720215 223.147308 3742.580078 224.200958 10261.429688 225.163208 12960.910156 226.215469 3910.620117 227.143402 45556.519531 227.17894 31992.939453 229.15831 6165.930176 236.201019 5821.22998 237.164352 5125.75 238.215332 4231.140137 239.18013 5512.160156 241.158218 5243.259766 241.194977 20425.009766 243.173935 3163.97998 250.217316 3303.290039 255.174042 3592.5 262.217682 4097.319824 263.178772 4173.839844 264.232483 5884.149902 276.23291 4629.649902 277.195129 3189.0 278.24823 3423.689941 290.249847 3438.22998 293.225525 9818.780273 295.208069 6285.939941 295.242065 21464.230469 302.246124 5577.930176 314.246826 11233.870117 316.263733 9139.139648 318.278412 3234.719971 319.241608 53703.589844 328.263702 5571.620117 329.394897 3204.840088 330.278564 6069.709961 337.252075 110691.421875 369.580902 2992.310059 370.311157 4197.419922 382.307861 3544.699951 406.348267 4328.589844 424.356995 545957.4375 442.368652 24939.960938 460.377716 7946.009766 720.060425 3763.949951 764.589722 2762.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279643 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)17-11(8-22)13(19)16-10(14(20)21)6-4-5-7-15/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=IKVJXINJKOHERQ-HJUGMNLHSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279643 SCANS=4448 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279646 PEPMASS=509.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-threonine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C27H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-23(32)25(33)29-24(19(2)30)26(34)28-22(27(35)36)18-20-14-16-21(31)17-15-20/h14-17,19,22-24,30-32H,3-13,18H2,1-2H3,(H,28,34)(H,29,33)(H,35,36)/t19-,22+,23?,24+/m1/s1 INCHIAUX=MGSIPZRTIUXZQX-WHKDDAHASA-N PUBMED=AP_204.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279646 SCANS=4449 57.710831 1630.420044 57.86058 1667.560059 58.066051 5629.25 62.413521 1796.780029 72.081757 5707.129883 72.094223 1593.390015 81.053337 1849.550049 81.268181 1871.369995 84.081459 39654.921875 106.927597 1690.969971 110.096733 3522.0 112.112427 171881.3125 113.071358 3151.709961 118.065788 2078.379883 121.065063 43377.050781 124.796043 1883.140015 129.138763 211547.15625 130.065796 6577.299805 144.044418 53683.699219 153.102936 6823.799805 155.117859 57457.300781 162.056122 4315.700195 184.20137 2170.189941 199.050049 40377.121094 200.120499 2945.52002 200.985855 2109.889893 201.102188 69023.890625 203.386139 1880.310059 212.177002 2103.830078 226.097244 2884.070068 227.08136 53446.53125 229.202255 7787.649902 240.462341 2261.290039 244.108398 2461.23999 272.17514 15368.870117 298.154053 10184.94043 307.108643 2944.47998 338.693817 1926.719971 346.155914 10496.099609 346.26236 4759.740234 364.166107 16349.709961 375.516541 2008.73999 417.229919 16165.0 435.2388 129301.25 509.323639 59373.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016279648 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_204.mzML:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279648 SCANS=4450 51.852551 1058.079956 67.086487 1236.800049 71.086189 1619.560059 88.112556 2117.840088 89.059883 2226.340088 98.060623 1814.930054 102.055077 2689.199951 113.071426 8848.700195 114.054901 1591.819946 118.651993 1732.01001 130.085831 1999.910034 130.795151 1759.0 133.085739 5261.589844 144.080353 1797.48999 150.279282 1531.569946 155.117645 16315.700195 156.138351 22271.359375 172.076126 3711.449951 189.101868 11478.040039 198.123642 108683.03125 200.070374 3557.379883 227.138687 2280.840088 244.164886 10261.459961 248.023102 1560.780029 257.431976 1529.77002 273.157288 2525.72998 284.473724 1863.550049 287.175049 2734.810059 290.209503 2344.850098 296.196075 11383.0 342.238403 11028.009766 388.258606 4260.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016279650 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_204.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279650 SCANS=4451 55.866638 1074.640015 56.050308 9613.290039 60.33284 1189.939941 61.011459 3878.76001 75.033333 1411.599976 84.081482 1291.699951 86.096916 6014.209961 87.026672 2577.110107 95.061279 1315.630005 99.816856 1336.219971 102.05555 9607.540039 104.053253 52646.519531 112.112556 3172.600098 132.102005 3970.030029 133.03183 67048.320312 139.039261 1477.530029 145.096802 3404.320068 150.05835 140391.0 152.101273 2170.419922 152.991745 1377.01001 168.059097 3409.02002 173.249756 1366.160034 186.069962 3115.48999 194.049698 1566.630005 210.044006 1436.530029 238.038376 3758.459961 244.339539 1625.52002 256.049133 6047.470215 307.166504 2180.929932 307.270569 2746.48999 323.703949 1815.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016279652 PEPMASS=683.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-tryptophan_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C39H66N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-36(46)44-35(29-31-30-43-34-26-22-21-24-32(31)34)37(47)45-39(41)42-28-23-25-33(40)38(48)49/h21-22,24,26,30,33,35,43H,2-20,23,25,27-29,40H2,1H3,(H,44,46)(H,48,49)(H3,41,42,45,47)/t33-,35-/m0/s1 INCHIAUX=WPWCBLLRVIVLAR-LRHLLKFHSA-N PUBMED=AP_204.mzML:scan:3433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279652 SCANS=4452 69.007118 1965.449951 75.661171 1836.77002 77.828667 1979.680054 83.410812 1916.939941 90.313026 2062.280029 134.857529 2348.300049 175.119568 2204.530029 250.789902 2148.780029 258.464813 2445.439941 405.627319 1979.420044 441.238098 4055.110107 441.297211 65139.199219 459.30722 4104.470215 683.40448 3511.26001 683.521606 58199.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016279654 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_204.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279654 SCANS=4453 53.348381 1362.660034 61.653309 1411.0 69.070602 3159.149902 70.066254 1728.089966 76.175819 1553.170044 86.097069 122814.34375 91.054779 46543.679688 92.55307 2445.22998 93.070419 1831.630005 95.049599 21590.259766 103.054527 3403.889893 107.049438 3346.77002 109.064827 2874.659912 111.423782 1647.170044 112.112556 1950.339966 118.065163 2243.040039 119.049423 120419.523438 121.065063 4479.600098 123.044243 173410.09375 129.13826 1860.060059 132.102051 105831.546875 136.075729 562316.5625 144.081345 2050.719971 147.044022 80592.289062 165.054642 461661.9375 182.081146 399687.34375 196.505112 1507.099976 268.263519 4790.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279656 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=AP_204.mzML:scan:3045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279656 SCANS=4454 55.054989 18166.210938 67.055023 59175.480469 68.058197 12961.900391 69.070763 32299.179688 70.073997 4565.509766 71.08593 6504.27002 77.039452 5917.169922 79.054893 22760.859375 80.058273 8321.700195 81.070587 93128.15625 82.073952 21195.890625 83.049797 4799.069824 83.086067 24934.710938 84.089287 8236.700195 85.065376 6839.75 88.112282 5701.189941 89.03904 6910.779785 91.05484 28517.779297 92.058121 11603.290039 92.553658 8997.700195 93.070427 32028.539062 94.073677 13477.990234 95.086113 100574.148438 96.089684 27906.800781 97.065353 9431.650391 97.101852 23067.970703 98.060577 7929.120117 98.097031 4294.299805 98.104889 7976.870117 103.054703 9309.179688 105.069847 24927.330078 107.086357 27043.75 108.089546 6564.649902 109.101532 47963.449219 110.104919 17169.669922 111.080711 7679.75 112.083794 5677.939941 115.054321 29556.910156 116.057259 6273.22998 117.057732 9890.209961 117.070168 169348.875 118.065376 19154.089844 118.073517 72679.546875 119.068787 9516.150391 119.085678 19343.5 121.101173 23595.410156 122.104523 11383.339844 123.117264 26550.820312 124.119873 9112.679688 128.049789 5878.589844 129.052597 6680.629883 130.065109 79370.578125 131.069214 27760.25 132.08078 72289.59375 133.084991 30752.019531 133.101028 31111.800781 134.105026 13441.900391 135.116669 10251.75 136.120407 6919.430176 137.095566 7302.310059 137.132111 12259.330078 143.073181 108285.367188 144.080841 10441321.0 145.084259 5833941.0 146.068237 15273.450195 146.09639 7052.089844 147.116959 12941.799805 148.120255 11673.030273 149.132111 11954.469727 150.136368 8915.780273 151.148651 7033.370117 155.059494 28043.259766 156.063675 13530.089844 156.08078 51426.710938 157.08432 35131.589844 158.060638 10661.269531 158.096817 19474.220703 159.090561 47987.339844 160.094589 34792.320312 161.107269 899463.8125 162.110764 493185.25 163.147949 13996.900391 164.15123 5693.959961 168.080673 19024.560547 168.735153 5687.27002 169.085052 8744.820312 170.09642 18576.929688 171.09967 15451.980469 172.075882 16232.5 173.078644 9137.759766 175.1483 8558.990234 176.150299 5166.399902 179.179642 10046.900391 180.182037 8223.990234 181.086212 5417.5 182.09584 13893.75 183.1008 16988.789062 184.111404 14138.19043 185.115128 13756.669922 195.102158 4948.509766 196.111801 12351.709961 197.116074 7870.850098 198.092117 7104.899902 199.131439 5989.339844 211.133972 5074.359863 212.141754 5442.720215 226.159302 9606.639648 227.161697 5489.850098 240.174561 13616.879883 241.178253 28351.960938 245.226212 15657.790039 246.230179 37844.949219 254.189285 6796.959961 255.192749 11837.860352 263.237213 14563.200195 264.240692 30852.859375 269.207031 7169.589844 280.206085 7401.759766 280.262726 15239.240234 281.172455 10135.259766 281.266205 26871.240234 283.226746 6653.890137 297.197815 5837.52002 298.199646 10369.589844 306.278717 16129.910156 307.282227 34079.730469 309.241333 6999.890137 312.214081 9497.94043 323.219299 5467.160156 323.255035 6001.399902 328.247131 7486.52002 368.044342 4784.680176 379.320038 19296.970703 389.304779 9651.629883 395.311218 9532.589844 406.330139 5263.330078 407.31369 406498.21875 424.340057 1199831.125 442.33078 18206.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016279657 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_glycine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-6(12)2-3-7(13)10-4-8(14)11-5-9(15)16/h2-5H2,1H3,(H,10,13)(H,11,14)(H,15,16) INCHIAUX=QFRHDCHGUHLZLZ-UHFFFAOYSA-N PUBMED=AP_204.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279657 SCANS=4455 55.7034 969.22998 65.886002 976.330017 70.065948 45357.351562 72.615334 1189.420044 74.024368 1225.709961 76.833618 1032.76001 86.060783 2427.72998 90.055649 2258.719971 90.439323 1098.390015 92.546944 1440.339966 96.045082 1562.22998 98.097054 9409.389648 102.755524 1259.199951 112.112747 1254.01001 113.07132 34649.25 114.055313 26027.029297 114.062851 1692.77002 121.064636 1328.660034 126.126137 1248.540039 133.739548 1326.52002 139.050079 6455.330078 141.065567 6475.660156 141.102615 3442.439941 142.086365 127175.960938 159.077026 1717.459961 171.199738 1188.469971 184.097351 1931.880005 185.093063 5433.939941 187.108322 3436.429932 213.089111 1798.859985 231.097687 11792.160156 248.068069 3664.820068 248.138153 1972.0 252.979691 1486.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016279660 PEPMASS=760.646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C43H81N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-40(51)50-43(45)47-33-30-31-38(44)41(52)49-39(42(53)54)34-37-35-46-36-48-37/h35-36,38-39H,2-34,44H2,1H3,(H,46,48)(H,49,52)(H,53,54)(H3,45,47,50,51)/t38-,39-/m0/s1 INCHIAUX=UTISCFSTTYCCTJ-YDAXCOIMSA-N PUBMED=AP_204.mzML:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279660 SCANS=4456 50.67289 2044.5 52.08234 2053.219971 59.148338 2371.629883 60.249531 2547.939941 63.93512 2184.899902 67.055054 3717.429932 69.070663 3119.219971 71.08638 21708.730469 79.054749 5436.77002 81.070511 11476.009766 82.604553 2955.139893 83.086029 4463.0 85.065193 2961.580078 86.097061 13731.950195 87.139862 2659.280029 88.112709 144665.4375 91.054443 6835.399902 93.070427 11731.700195 95.08596 12260.25 97.101562 5254.759766 105.07032 18704.699219 107.086281 15620.259766 109.101486 7052.819824 117.070297 6426.299805 119.085808 25272.75 121.101517 14453.610352 121.341614 2727.120117 123.117302 5686.790039 126.128036 10122.519531 129.069763 5849.149902 131.085403 16775.199219 133.101318 23256.759766 135.116791 7490.399902 142.122772 9789.509766 143.085495 21194.800781 145.101212 37926.460938 147.116928 18040.509766 149.132614 3198.080078 155.085403 6087.040039 156.093201 3701.929932 156.138626 3938.699951 157.101288 41022.839844 159.116745 56291.269531 161.132736 14356.759766 163.111542 3977.149902 169.100571 12973.780273 170.153854 116990.90625 171.116913 24021.169922 173.132263 13164.240234 175.111832 5186.740234 175.147858 7641.910156 183.11702 22730.039062 184.124161 3532.110107 184.169998 4966.799805 185.096207 10941.120117 185.132553 30968.269531 187.111801 6151.779785 187.147888 11994.379883 189.163879 3507.399902 191.142166 3086.47998 194.108749 4022.080078 195.116562 4930.109863 196.169739 7900.899902 197.132629 8496.860352 198.185364 4459.819824 199.147903 43772.089844 201.163467 14300.5 209.132416 52326.53125 210.184631 16104.129883 211.148239 11943.80957 212.201004 5789.569824 213.163681 42075.109375 213.627777 2895.679932 215.179535 5295.720215 223.147308 3742.580078 224.200958 10261.429688 225.163208 12960.910156 226.215469 3910.620117 227.143402 45556.519531 227.17894 31992.939453 229.15831 6165.930176 236.201019 5821.22998 237.164352 5125.75 238.215332 4231.140137 239.18013 5512.160156 241.158218 5243.259766 241.194977 20425.009766 243.173935 3163.97998 250.217316 3303.290039 255.174042 3592.5 262.217682 4097.319824 263.178772 4173.839844 264.232483 5884.149902 276.23291 4629.649902 277.195129 3189.0 278.24823 3423.689941 290.249847 3438.22998 293.225525 9818.780273 295.208069 6285.939941 295.242065 21464.230469 302.246124 5577.930176 314.246826 11233.870117 316.263733 9139.139648 318.278412 3234.719971 319.241608 53703.589844 328.263702 5571.620117 329.394897 3204.840088 330.278564 6069.709961 337.252075 110691.421875 369.580902 2992.310059 370.311157 4197.419922 382.307861 3544.699951 406.348267 4328.589844 424.356995 545957.4375 442.368652 24939.960938 460.377716 7946.009766 720.060425 3763.949951 764.589722 2762.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279662 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-tyrosine_L-valine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(39)36-31(27-29-23-25-30(38)26-24-29)34(40)37-33(28(2)3)35(41)42/h23-26,28,31,33,38H,4-22,27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t31-,33-/m0/s1 INCHIAUX=ZSPHZVLZJCOULQ-WEZIJMHWSA-N PUBMED=AP_204.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279662 SCANS=4457 76.450523 1637.630005 77.43132 2037.849976 83.086441 2006.079956 88.112747 12348.740234 92.546913 5227.439941 98.886238 1882.02002 105.070587 4127.080078 107.086647 2550.23999 119.08532 3852.280029 128.107529 3892.419922 142.383438 2138.189941 143.084808 2610.860107 144.080475 4214.560059 147.117035 2347.5 157.100876 3716.600098 159.116684 3789.429932 161.131927 2630.879883 170.154312 10207.660156 183.118439 2212.610107 185.132599 4669.419922 199.150055 3137.439941 209.132812 4500.370117 213.164078 5926.600098 227.143311 2685.340088 227.179672 2900.25 229.195465 2291.600098 241.195587 2176.27002 319.243774 4197.779785 337.217102 2583.300049 337.251892 9305.230469 382.310669 6168.029785 383.314575 11425.679688 424.357269 45855.589844 425.363617 2111.330078 442.36795 3426.889893 556.681824 2266.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016279664 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-17(21(28)29)13-11-12-15-22/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=CLPWTEAZYQMYJF-AOIWGVFYSA-N PUBMED=AP_204.mzML:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279664 SCANS=4458 56.64772 1126.599976 57.402039 1231.150024 74.160751 1524.319946 93.070557 1496.23999 102.055183 3224.820068 108.255852 1704.75 113.070663 1885.77002 119.08577 10126.349609 120.088943 4402.089844 121.06517 4888.640137 127.111023 1667.640015 129.303024 1606.569946 130.085846 3839.530029 133.101227 1833.920044 144.080811 4065.909912 155.117493 2580.790039 179.034821 1769.890015 184.169647 1964.170044 191.050018 1857.73999 198.123734 20593.310547 217.622452 1498.310059 224.609879 1579.900024 244.165192 4638.910156 273.141388 2691.790039 324.22699 10471.530273 370.270386 4120.72998 416.271606 2770.110107 416.319336 4149.629883 416.367218 2966.98999 441.700928 1929.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016279666 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_204.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279666 SCANS=4459 52.159 1546.73999 57.276192 1729.890015 64.308563 1651.27002 77.039436 3209.580078 78.544777 1550.030029 91.054787 50451.769531 93.070427 112102.953125 95.049568 16090.230469 103.05468 69998.84375 105.045273 4394.759766 105.070427 2547.379883 110.346336 1790.540039 118.065376 3304.01001 119.049438 6609.669922 121.065033 1631747.5 135.044235 9143.080078 146.060013 31786.630859 147.043915 9213.089844 149.096115 81855.132812 163.062881 4858.680176 164.070496 678056.4375 165.054443 33423.5 165.471146 1805.619995 192.085464 3776.419922 192.101852 55544.0 193.085861 178405.203125 196.890244 1664.140015 198.184891 3328.959961 204.402206 2388.639893 208.06041 116746.757812 226.070297 6448.600098 236.091583 1082677.75 238.142944 2965.850098 242.765472 1746.550049 254.101257 9494.969727 257.393463 2001.75 282.133514 23963.710938 309.182617 1834.079956 315.157898 2231.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016279668 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_204.mzML:scan:2872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279668 SCANS=4460 50.41021 1179.140015 53.903141 1262.540039 61.150181 1201.849976 69.010674 1314.560059 75.881111 1386.930054 86.509857 1568.609985 89.060303 8239.629883 90.938408 1237.140015 90.977257 2489.72998 91.519463 1382.77002 95.692047 1332.709961 98.984917 4359.740234 128.049942 2010.369995 133.086075 7766.399902 143.060272 2325.629883 144.044464 68428.3125 144.080994 1942.869995 146.060287 3335.050049 159.550079 1395.089966 160.41571 1581.430054 162.055115 4371.72998 171.05603 3898.199951 174.055359 3050.800049 177.112686 2794.939941 187.050262 12714.530273 199.050217 118241.03125 215.416519 1696.48999 217.061218 4349.310059 219.745026 1574.920044 220.670441 1664.219971 240.232635 2367.110107 241.236221 6668.879883 255.112778 14684.469727 272.140167 1728.030029 298.118622 35181.210938 327.201172 3815.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016279670 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-28(25(3)4)30(35)33-29(31(36)37)26(5)7-2/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=ZVNOOXRWYTYAIZ-OGARUXHRSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279670 SCANS=4461 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279672 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_204.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279672 SCANS=4462 55.866638 1074.640015 56.050308 9613.290039 60.33284 1189.939941 61.011459 3878.76001 75.033333 1411.599976 84.081482 1291.699951 86.096916 6014.209961 87.026672 2577.110107 95.061279 1315.630005 99.816856 1336.219971 102.05555 9607.540039 104.053253 52646.519531 112.112556 3172.600098 132.102005 3970.030029 133.03183 67048.320312 139.039261 1477.530029 145.096802 3404.320068 150.05835 140391.0 152.101273 2170.419922 152.991745 1377.01001 168.059097 3409.02002 173.249756 1366.160034 186.069962 3115.48999 194.049698 1566.630005 210.044006 1436.530029 238.038376 3758.459961 244.339539 1625.52002 256.049133 6047.470215 307.166504 2180.929932 307.270569 2746.48999 323.703949 1815.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016279674 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_204.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279674 SCANS=4463 51.023918 2162.040039 58.992512 1706.609985 60.99165 1784.209961 65.926193 1615.689941 67.651314 1713.640015 74.097351 2445.26001 77.035713 1972.77002 77.039658 8085.450195 78.964172 1903.290039 79.054733 14885.450195 80.050148 1949.969971 91.054642 19410.060547 91.058937 1621.810059 92.547028 3669.01001 93.070473 28995.880859 95.049698 9416.469727 103.05468 176714.984375 107.049507 51586.019531 117.985641 2186.870117 118.064903 4306.720215 119.073578 2342.199951 120.081047 3838223.75 121.065063 3408.090088 131.049225 108982.71875 148.075089 3167.879883 149.059769 98097.867188 166.086258 2087779.375 167.068771 2705.159912 238.157196 1873.900024 302.153717 1985.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016279676 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_204.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279676 SCANS=4464 54.28973 1137.23999 57.234058 1485.359985 59.652809 1432.949951 61.10693 1210.589966 61.112431 1195.949951 61.115971 1176.5 74.88179 1490.650024 76.110733 1282.670044 79.210274 1351.880005 95.522827 1441.709961 112.112831 1816.369995 120.081146 2892.189941 128.050766 1460.969971 129.109329 1569.119995 160.075623 13405.75 164.920624 1871.060059 179.617905 1634.619995 188.068161 154184.703125 222.41893 1654.400024 289.260864 1479.52002 293.729889 1496.839966 353.324738 1621.219971 369.603912 1486.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016279678 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_204.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279678 SCANS=4465 53.734421 1197.890015 63.16077 1403.109985 75.392891 1243.359985 79.206482 1234.26001 91.054787 20529.210938 93.070396 45300.789062 95.049713 11259.759766 101.491699 1516.890015 103.054649 32149.320312 105.045273 3821.209961 109.13031 1438.810059 112.076218 15863.870117 121.06498 381646.4375 130.614685 1573.560059 149.096649 8096.410156 150.43663 1554.97998 164.070648 3024.77002 193.085983 20827.320312 210.112595 4077.300049 232.133347 16212.469727 249.660477 1956.27002 260.164215 3318.800049 276.122314 4278.410156 304.153961 278573.25 END IONS BEGIN IONS TITLE=CCMSLIB00016279680 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279680 SCANS=4466 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279682 PEPMASS=683.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-arginine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C39H66N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-36(46)45-39(41)42-28-23-25-33(40)37(47)44-35(38(48)49)29-31-30-43-34-26-22-21-24-32(31)34/h21-22,24,26,30,33,35,43H,2-20,23,25,27-29,40H2,1H3,(H,44,47)(H,48,49)(H3,41,42,45,46)/t33-,35-/m0/s1 INCHIAUX=QIEPLYUTUCHANE-LRHLLKFHSA-N PUBMED=AP_204.mzML:scan:3433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279682 SCANS=4467 69.007118 1965.449951 75.661171 1836.77002 77.828667 1979.680054 83.410812 1916.939941 90.313026 2062.280029 134.857529 2348.300049 175.119568 2204.530029 250.789902 2148.780029 258.464813 2445.439941 405.627319 1979.420044 441.238098 4055.110107 441.297211 65139.199219 459.30722 4104.470215 683.40448 3511.26001 683.521606 58199.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016279684 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h26-28H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=BBJYUSSXAOEDOQ-NSOVKSMOSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279684 SCANS=4468 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279686 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m0/s1 INCHIAUX=AUAVPDRQCCQGBZ-UFZATIKXSA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279686 SCANS=4469 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279688 PEPMASS=459.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-leucine_L-threonine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H46N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-20(28)23(30)25-19(16-17(2)3)22(29)26-21(18(4)27)24(31)32/h17-21,27-28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,31,32)/t18-,19+,20?,21+/m1/s1 INCHIAUX=XTFSKGFNNLLQHS-NZKBUGBHSA-N PUBMED=AP_204.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279688 SCANS=4470 52.989841 1290.150024 75.027969 1523.540039 84.081497 9108.040039 112.112396 28186.0 113.071297 4621.740234 129.138763 25732.650391 144.044632 6321.120117 155.11792 55950.671875 171.148972 2740.72998 201.102478 12334.540039 212.176071 4054.610107 229.202026 30382.199219 272.174408 11058.389648 309.331787 1891.640015 346.260376 4880.330078 385.258789 3070.570068 459.199768 2478.0 459.256592 4228.410156 459.344147 5096.819824 467.070007 1703.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016279690 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279690 SCANS=4471 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279692 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279692 SCANS=4472 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279694 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_204.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279694 SCANS=4473 53.348381 1362.660034 61.653309 1411.0 69.070602 3159.149902 70.066254 1728.089966 76.175819 1553.170044 86.097069 122814.34375 91.054779 46543.679688 92.55307 2445.22998 93.070419 1831.630005 95.049599 21590.259766 103.054527 3403.889893 107.049438 3346.77002 109.064827 2874.659912 111.423782 1647.170044 112.112556 1950.339966 118.065163 2243.040039 119.049423 120419.523438 121.065063 4479.600098 123.044243 173410.09375 129.13826 1860.060059 132.102051 105831.546875 136.075729 562316.5625 144.081345 2050.719971 147.044022 80592.289062 165.054642 461661.9375 182.081146 399687.34375 196.505112 1507.099976 268.263519 4790.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279697 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279697 SCANS=4474 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279699 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279699 SCANS=4475 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279701 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)31-22-19-20-26(31)28(33)30-25(29(34)35)23-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,33)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=RBEWSPQDXPDFPR-MRMKNCAQSA-N PUBMED=AP_204.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279701 SCANS=4476 84.081337 2475.689941 86.097008 25130.089844 90.977211 3103.48999 102.010231 1983.579956 103.123413 3405.370117 124.005623 1803.349976 130.576553 2144.47998 138.416489 1707.77002 145.101044 2309.889893 159.116501 3671.909912 168.138 2351.330078 171.117462 2178.179932 185.16539 2613.389893 199.14827 3274.080078 209.133194 3755.98999 211.148575 1924.099976 213.163849 3166.409912 220.935196 3054.459961 227.142715 3857.870117 283.725403 1740.189941 288.922455 2232.48999 319.236847 1940.540039 337.251984 5572.279785 422.338501 3053.679932 439.274384 2168.350098 439.368561 26660.529297 457.378448 12841.5 475.390961 9789.230469 493.327911 3845.909912 493.400299 81541.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016279704 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279704 SCANS=4477 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279706 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279706 SCANS=4478 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279708 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_204.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279708 SCANS=4479 51.278172 1396.180054 57.13443 1075.560059 57.792019 1104.079956 61.90012 1112.540039 70.065918 73311.882812 70.069809 3472.26001 72.081703 1905.640015 74.024483 3335.540039 84.081657 1510.030029 86.097183 2368.330078 90.055603 9118.379883 116.07093 306456.875 118.086159 1618.609985 122.027313 6711.709961 136.086594 1429.099976 151.983414 6159.72998 220.969376 1458.310059 232.026337 1443.599976 273.18634 1492.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016279710 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)16-7-5-4-6-10(15)13(19)17-11(8-22)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=IGRRNBSIDXGNHR-HJUGMNLHSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279710 SCANS=4480 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279711 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_204.mzML:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279711 SCANS=4481 51.852551 1058.079956 67.086487 1236.800049 71.086189 1619.560059 88.112556 2117.840088 89.059883 2226.340088 98.060623 1814.930054 102.055077 2689.199951 113.071426 8848.700195 114.054901 1591.819946 118.651993 1732.01001 130.085831 1999.910034 130.795151 1759.0 133.085739 5261.589844 144.080353 1797.48999 150.279282 1531.569946 155.117645 16315.700195 156.138351 22271.359375 172.076126 3711.449951 189.101868 11478.040039 198.123642 108683.03125 200.070374 3557.379883 227.138687 2280.840088 244.164886 10261.459961 248.023102 1560.780029 257.431976 1529.77002 273.157288 2525.72998 284.473724 1863.550049 287.175049 2734.810059 290.209503 2344.850098 296.196075 11383.0 342.238403 11028.009766 388.258606 4260.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016279713 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_204.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279713 SCANS=4482 69.070602 4191.330078 71.047081 1133.099976 71.050003 13449.490234 73.771652 1215.630005 82.065468 2388.580078 83.55069 1448.569946 86.096893 3322.189941 90.055458 7108.569824 91.05909 2358.419922 97.287598 1147.52002 98.060577 6057.799805 99.044563 131410.234375 100.671913 1551.650024 102.055611 1950.069946 110.060478 12611.759766 112.075996 15553.75 121.134857 1436.48999 129.102386 73901.117188 130.086151 2046.430054 158.117554 2256.889893 166.122116 4584.799805 167.566742 1266.439941 175.144272 10963.790039 181.133484 10749.179688 189.159714 2143.25 207.218323 1479.790039 209.128372 164519.140625 221.104858 1564.800049 227.138794 90655.328125 255.170776 8443.639648 273.122467 2738.439941 273.218109 2147.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016279715 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,31)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=OMNYUZHMDZLMRL-AHWVRZQESA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279715 SCANS=4483 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279718 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=KVCJAWKJKITKFL-JSGCOSHPSA-N PUBMED=AP_204.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279718 SCANS=4484 57.8764 1219.400024 63.865799 1305.810059 66.253418 1396.73999 70.107681 1537.589966 70.523422 1425.900024 77.039719 1421.199951 82.818077 1336.459961 83.828293 1405.72998 84.081429 9818.669922 86.097076 19293.919922 91.054733 2406.120117 92.548126 1959.359985 93.07032 4330.160156 98.096848 16588.779297 103.054527 3757.780029 103.123337 13269.910156 112.112679 1586.73999 119.04911 1793.569946 119.349937 1326.47998 121.065018 176138.734375 123.043602 1861.439941 129.138351 1754.439941 135.276962 1376.780029 136.075577 7063.410156 138.0914 48324.710938 144.081024 1435.579956 145.064987 2591.590088 148.942551 1536.040039 160.075424 7640.169922 162.091202 2069.179932 165.054428 7498.319824 172.075684 13548.80957 182.080811 4754.220215 185.812393 1553.660034 186.45079 1458.050049 188.071518 1794.75 189.102219 6260.069824 200.07077 12698.660156 202.878754 1645.530029 217.096924 6508.430176 247.00322 1429.209961 285.160034 2895.030029 301.202209 2366.679932 302.185913 27825.380859 319.153442 4829.779785 319.212524 21098.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016279720 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279720 SCANS=4485 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279723 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279723 SCANS=4486 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279724 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_204.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279724 SCANS=4487 51.023918 2162.040039 58.992512 1706.609985 60.99165 1784.209961 65.926193 1615.689941 67.651314 1713.640015 74.097351 2445.26001 77.035713 1972.77002 77.039658 8085.450195 78.964172 1903.290039 79.054733 14885.450195 80.050148 1949.969971 91.054642 19410.060547 91.058937 1621.810059 92.547028 3669.01001 93.070473 28995.880859 95.049698 9416.469727 103.05468 176714.984375 107.049507 51586.019531 117.985641 2186.870117 118.064903 4306.720215 119.073578 2342.199951 120.081047 3838223.75 121.065063 3408.090088 131.049225 108982.71875 148.075089 3167.879883 149.059769 98097.867188 166.086258 2087779.375 167.068771 2705.159912 238.157196 1873.900024 302.153717 1985.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016279726 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_204.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279726 SCANS=4488 54.28973 1137.23999 57.234058 1485.359985 59.652809 1432.949951 61.10693 1210.589966 61.112431 1195.949951 61.115971 1176.5 74.88179 1490.650024 76.110733 1282.670044 79.210274 1351.880005 95.522827 1441.709961 112.112831 1816.369995 120.081146 2892.189941 128.050766 1460.969971 129.109329 1569.119995 160.075623 13405.75 164.920624 1871.060059 179.617905 1634.619995 188.068161 154184.703125 222.41893 1654.400024 289.260864 1479.52002 293.729889 1496.839966 353.324738 1621.219971 369.603912 1486.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016279729 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)16-10(6-4-5-7-15)13(19)17-11(8-22)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=WUENITPRODFERQ-HJUGMNLHSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279729 SCANS=4489 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279731 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_204.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279731 SCANS=4490 59.519421 1222.660034 68.014793 1431.410034 69.070709 11052.540039 72.08181 1983.180054 84.045036 4096.220215 86.097054 320585.3125 114.449608 1707.640015 132.10199 333819.0625 140.034103 10516.570312 158.032394 1106.420044 158.044678 25387.339844 187.061096 1536.52002 218.0923 3230.110107 228.754898 1686.939941 297.509399 1688.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016279733 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-3-8(2)13(20)17-6-4-5-10(17)12(19)16-11(18)7-9(15)14(21)22/h3,9-10H,4-7,15H2,1-2H3,(H,21,22)(H,16,18,19)/b8-3+/t9-,10-/m0/s1 INCHIAUX=URLQJPQODLKAMS-JQYSZMLTSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279733 SCANS=4491 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279735 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_204.mzML:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279735 SCANS=4492 51.05632 1314.160034 53.209049 1507.180054 56.44772 1271.349976 59.558689 1291.130005 63.53511 1305.199951 71.086388 14586.820312 80.679443 1334.810059 91.054909 13856.679688 93.070557 30094.449219 95.04966 6991.5 99.080879 15278.370117 103.054741 18590.869141 104.8181 1408.48999 120.081413 2212.27002 121.065063 509830.75 121.603554 2148.75 127.848701 1385.140015 138.091431 48847.769531 142.122955 2278.25 144.138336 2572.02002 149.096222 20930.859375 159.851852 1623.060059 165.054626 4345.25 173.712265 1743.969971 182.081223 9531.44043 193.085968 116995.710938 206.921478 1665.420044 210.112457 132125.1875 228.122467 1942.410034 236.164261 26932.830078 247.973999 1646.589966 264.195709 62966.539062 275.413696 1527.5 280.154114 54083.960938 308.185486 380102.1875 325.196106 1820.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016279736 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-14(19(26)27)13-16(20)23/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=ZQXZYINCLWDLMI-GJZGRUSLSA-N PUBMED=AP_204.mzML:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279736 SCANS=4493 52.345379 1158.859985 55.223831 1329.48999 61.405251 1327.76001 63.590771 1461.0 98.060463 3602.26001 102.055344 4216.290039 103.079407 1435.25 113.071274 8999.980469 130.085907 2861.100098 149.619202 1583.400024 152.106766 11566.990234 155.118073 9425.089844 156.102264 1643.209961 198.123749 59888.761719 199.108078 3395.47998 214.346756 1433.619995 227.138962 4029.51001 244.166 5159.27002 267.945709 2049.800049 292.165009 25309.130859 338.206482 12826.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016279738 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_204.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279738 SCANS=4494 53.348381 1362.660034 61.653309 1411.0 69.070602 3159.149902 70.066254 1728.089966 76.175819 1553.170044 86.097069 122814.34375 91.054779 46543.679688 92.55307 2445.22998 93.070419 1831.630005 95.049599 21590.259766 103.054527 3403.889893 107.049438 3346.77002 109.064827 2874.659912 111.423782 1647.170044 112.112556 1950.339966 118.065163 2243.040039 119.049423 120419.523438 121.065063 4479.600098 123.044243 173410.09375 129.13826 1860.060059 132.102051 105831.546875 136.075729 562316.5625 144.081345 2050.719971 147.044022 80592.289062 165.054642 461661.9375 182.081146 399687.34375 196.505112 1507.099976 268.263519 4790.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016279740 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279740 SCANS=4495 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279743 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_204.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279743 SCANS=4496 50.953381 1232.589966 69.969612 1405.560059 74.060707 2470.889893 79.108231 1234.680054 84.081421 11705.459961 91.054893 31288.449219 95.049828 12215.330078 95.060913 2505.030029 96.082497 1555.339966 103.05481 2586.530029 107.049667 2591.399902 109.065063 2513.699951 116.966347 6508.859863 119.049454 79501.742188 121.064796 2778.800049 123.044281 110638.398438 136.075745 354609.0625 139.982437 2723.610107 141.997604 3897.52002 144.065018 7070.299805 147.044113 54774.589844 153.997849 1664.599976 165.054642 271216.09375 172.00827 90148.578125 173.987595 2782.429932 182.081177 209141.5625 200.003296 82312.992188 205.148651 1501.310059 237.12326 27033.320312 241.540695 1558.26001 255.044693 4623.370117 255.133377 9924.980469 255.25386 3448.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016279745 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-25(22-24(2)3)28(34)29-23-27(32)33/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b12-11-/t25-/m0/s1 INCHIAUX=TXJPJQSUVJQPKD-MQCQLYSJSA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279745 SCANS=4497 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279747 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_204.mzML:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279747 SCANS=4498 51.05632 1314.160034 53.209049 1507.180054 56.44772 1271.349976 59.558689 1291.130005 63.53511 1305.199951 71.086388 14586.820312 80.679443 1334.810059 91.054909 13856.679688 93.070557 30094.449219 95.04966 6991.5 99.080879 15278.370117 103.054741 18590.869141 104.8181 1408.48999 120.081413 2212.27002 121.065063 509830.75 121.603554 2148.75 127.848701 1385.140015 138.091431 48847.769531 142.122955 2278.25 144.138336 2572.02002 149.096222 20930.859375 159.851852 1623.060059 165.054626 4345.25 173.712265 1743.969971 182.081223 9531.44043 193.085968 116995.710938 206.921478 1665.420044 210.112457 132125.1875 228.122467 1942.410034 236.164261 26932.830078 247.973999 1646.589966 264.195709 62966.539062 275.413696 1527.5 280.154114 54083.960938 308.185486 380102.1875 325.196106 1820.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016279749 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=ISQIMEBZHYMPHN-AHWVRZQESA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279749 SCANS=4499 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279751 PEPMASS=680.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-tyrosine_L-methionine (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C38H66N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(42)39-35(31-32-25-27-33(41)28-26-32)37(43)40-34(38(44)45)29-30-46-2/h25-28,34-35,41H,3-24,29-31H2,1-2H3,(H,39,42)(H,40,43)(H,44,45)/t34-,35-/m0/s1 INCHIAUX=UHBTVOGJNGJKHW-PXLJZGITSA-N PUBMED=AP_204.mzML:scan:3107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279751 SCANS=4500 55.054989 2116.75 67.054916 8351.120117 69.07077 3488.51001 71.086166 10806.44043 79.054787 8776.459961 81.070557 19915.960938 83.086182 7304.899902 83.959633 2511.169922 85.065277 4525.189941 86.097214 6767.189941 88.112701 60738.71875 91.054787 17682.710938 93.070374 28013.089844 95.086128 19748.310547 96.729477 2240.300049 97.101608 5959.069824 100.076141 26449.810547 103.054619 8127.879883 105.070374 30508.310547 107.085876 29408.109375 109.101517 13283.370117 117.070198 9217.849609 119.085747 39381.171875 121.065041 462144.5625 121.101242 17623.130859 123.080917 3714.709961 123.116928 7615.700195 125.096764 3412.850098 126.127342 2783.629883 129.069977 8793.519531 131.085754 30208.320312 133.101227 38006.660156 135.080902 4465.319824 135.116592 13232.209961 136.075882 22305.109375 138.091385 198844.625 141.070236 3512.51001 142.077805 4294.0 142.122604 3549.719971 143.085587 31378.310547 144.080933 12350.919922 144.092514 4848.259766 145.101181 48729.898438 147.11702 30522.980469 149.096268 5323.029785 149.132629 8373.259766 149.54335 3042.330078 155.085709 11667.610352 156.092804 3304.639893 157.10112 48262.789062 157.113098 3776.98999 159.116669 80915.210938 161.132416 21241.720703 163.111313 5504.709961 164.070633 12357.870117 169.1008 23456.539062 170.109055 2970.280029 170.153992 47559.058594 171.116714 37002.890625 173.132477 20663.990234 175.111603 3958.600098 175.148392 9592.030273 176.107117 7125.100098 177.127029 5853.089844 181.100937 6228.649902 183.116684 28333.400391 184.170135 3871.26001 185.09642 14661.030273 185.132416 49716.640625 186.091537 14028.820312 186.139862 2648.969971 187.11145 10410.370117 187.148361 9455.709961 189.127441 5086.720215 192.102661 3852.949951 194.110031 5510.529785 195.116486 6251.169922 196.124435 5343.529785 197.132263 15000.80957 199.148148 68631.03125 201.127029 4130.0 201.163834 14484.769531 204.102539 7357.259766 209.132385 79715.929688 210.185898 5766.02002 211.148254 26502.0 213.128311 6012.25 213.163712 64083.859375 215.143723 3351.100098 215.17923 9799.120117 220.133087 93576.867188 223.148636 14204.110352 224.20047 5401.430176 225.163437 18036.189453 227.143127 70773.0 227.178619 55769.140625 228.641464 2962.209961 229.159241 8883.299805 231.173965 2736.149902 234.149277 5176.939941 235.148636 4778.720215 237.164581 7458.22998 239.179626 8372.799805 241.158524 10646.480469 241.19455 26747.25 242.927521 3143.340088 243.17482 8498.860352 246.148758 6728.350098 248.164841 5731.319824 249.163773 4572.02002 251.180069 3591.27002 253.19577 6159.77002 255.1754 3922.830078 255.209061 2972.320068 260.164612 10734.139648 262.181915 3937.399902 263.180328 3927.159912 265.194519 3845.22998 272.164032 4419.040039 274.179871 10698.30957 277.19632 5773.870117 279.211426 3571.199951 286.180237 5627.160156 288.194611 3149.060059 290.250092 3167.169922 293.225983 15872.30957 295.207703 5999.240234 295.242035 21720.039062 300.193726 3789.350098 304.26178 4459.629883 309.258118 6048.399902 314.249023 7582.140137 316.265564 3381.719971 319.241791 85737.5 326.210938 3183.310059 327.078522 2880.290039 328.262451 3563.830078 330.279663 3852.840088 337.252258 156752.609375 364.226898 19072.580078 366.242279 8883.129883 380.259308 6225.899902 386.092987 2803.0 424.357147 255748.953125 425.357117 5380.640137 442.368469 26930.289062 456.328827 3847.459961 460.377533 10698.0 474.336731 412045.6875 479.959351 3129.01001 492.347931 19291.279297 599.761719 3031.899902 620.984009 2841.189941 627.45282 4676.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016279753 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279753 SCANS=4501 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279755 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)21-14(13-16(20)23)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,24)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=GHAGZMNQPDGDPZ-GJZGRUSLSA-N PUBMED=AP_204.mzML:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279755 SCANS=4502 52.345379 1158.859985 55.223831 1329.48999 61.405251 1327.76001 63.590771 1461.0 98.060463 3602.26001 102.055344 4216.290039 103.079407 1435.25 113.071274 8999.980469 130.085907 2861.100098 149.619202 1583.400024 152.106766 11566.990234 155.118073 9425.089844 156.102264 1643.209961 198.123749 59888.761719 199.108078 3395.47998 214.346756 1433.619995 227.138962 4029.51001 244.166 5159.27002 267.945709 2049.800049 292.165009 25309.130859 338.206482 12826.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016279758 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279758 SCANS=4503 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279760 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279760 SCANS=4504 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279762 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_204.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279762 SCANS=4505 51.278172 1396.180054 57.13443 1075.560059 57.792019 1104.079956 61.90012 1112.540039 70.065918 73311.882812 70.069809 3472.26001 72.081703 1905.640015 74.024483 3335.540039 84.081657 1510.030029 86.097183 2368.330078 90.055603 9118.379883 116.07093 306456.875 118.086159 1618.609985 122.027313 6711.709961 136.086594 1429.099976 151.983414 6159.72998 220.969376 1458.310059 232.026337 1443.599976 273.18634 1492.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016279764 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 16; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_204.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279764 SCANS=4506 55.055099 3351.26001 56.050179 1561.300049 56.965542 1593.079956 58.06604 3724.860107 70.065842 1780.609985 72.081551 46399.558594 73.954231 1194.47998 74.024437 5119.310059 80.797707 1371.23999 83.699707 1339.380005 84.081306 16207.959961 86.096893 1580.849976 100.075859 6741.720215 101.060181 18631.289062 102.04892 2469.070068 102.055367 38567.148438 106.050049 1331.030029 112.112396 75254.84375 116.070686 3365.310059 118.086502 94032.570312 121.107773 1235.630005 129.138748 77363.679688 130.017441 2153.780029 130.086319 41532.519531 130.09581 3028.620117 140.034119 3062.26001 155.117722 1493.920044 158.044998 7759.509766 180.036942 1948.339966 185.467224 1247.680054 201.159653 97200.921875 206.015671 5039.649902 224.026398 13083.179688 234.009552 2534.889893 252.020981 1981.73999 275.244202 40204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016279766 PEPMASS=680.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-methionine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C38H66N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(42)39-34(29-30-46-2)37(43)40-35(38(44)45)31-32-25-27-33(41)28-26-32/h25-28,34-35,41H,3-24,29-31H2,1-2H3,(H,39,42)(H,40,43)(H,44,45)/t34-,35-/m0/s1 INCHIAUX=JGAUWFFVUVDSJU-PXLJZGITSA-N PUBMED=AP_204.mzML:scan:3107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279766 SCANS=4507 55.054989 2116.75 67.054916 8351.120117 69.07077 3488.51001 71.086166 10806.44043 79.054787 8776.459961 81.070557 19915.960938 83.086182 7304.899902 83.959633 2511.169922 85.065277 4525.189941 86.097214 6767.189941 88.112701 60738.71875 91.054787 17682.710938 93.070374 28013.089844 95.086128 19748.310547 96.729477 2240.300049 97.101608 5959.069824 100.076141 26449.810547 103.054619 8127.879883 105.070374 30508.310547 107.085876 29408.109375 109.101517 13283.370117 117.070198 9217.849609 119.085747 39381.171875 121.065041 462144.5625 121.101242 17623.130859 123.080917 3714.709961 123.116928 7615.700195 125.096764 3412.850098 126.127342 2783.629883 129.069977 8793.519531 131.085754 30208.320312 133.101227 38006.660156 135.080902 4465.319824 135.116592 13232.209961 136.075882 22305.109375 138.091385 198844.625 141.070236 3512.51001 142.077805 4294.0 142.122604 3549.719971 143.085587 31378.310547 144.080933 12350.919922 144.092514 4848.259766 145.101181 48729.898438 147.11702 30522.980469 149.096268 5323.029785 149.132629 8373.259766 149.54335 3042.330078 155.085709 11667.610352 156.092804 3304.639893 157.10112 48262.789062 157.113098 3776.98999 159.116669 80915.210938 161.132416 21241.720703 163.111313 5504.709961 164.070633 12357.870117 169.1008 23456.539062 170.109055 2970.280029 170.153992 47559.058594 171.116714 37002.890625 173.132477 20663.990234 175.111603 3958.600098 175.148392 9592.030273 176.107117 7125.100098 177.127029 5853.089844 181.100937 6228.649902 183.116684 28333.400391 184.170135 3871.26001 185.09642 14661.030273 185.132416 49716.640625 186.091537 14028.820312 186.139862 2648.969971 187.11145 10410.370117 187.148361 9455.709961 189.127441 5086.720215 192.102661 3852.949951 194.110031 5510.529785 195.116486 6251.169922 196.124435 5343.529785 197.132263 15000.80957 199.148148 68631.03125 201.127029 4130.0 201.163834 14484.769531 204.102539 7357.259766 209.132385 79715.929688 210.185898 5766.02002 211.148254 26502.0 213.128311 6012.25 213.163712 64083.859375 215.143723 3351.100098 215.17923 9799.120117 220.133087 93576.867188 223.148636 14204.110352 224.20047 5401.430176 225.163437 18036.189453 227.143127 70773.0 227.178619 55769.140625 228.641464 2962.209961 229.159241 8883.299805 231.173965 2736.149902 234.149277 5176.939941 235.148636 4778.720215 237.164581 7458.22998 239.179626 8372.799805 241.158524 10646.480469 241.19455 26747.25 242.927521 3143.340088 243.17482 8498.860352 246.148758 6728.350098 248.164841 5731.319824 249.163773 4572.02002 251.180069 3591.27002 253.19577 6159.77002 255.1754 3922.830078 255.209061 2972.320068 260.164612 10734.139648 262.181915 3937.399902 263.180328 3927.159912 265.194519 3845.22998 272.164032 4419.040039 274.179871 10698.30957 277.19632 5773.870117 279.211426 3571.199951 286.180237 5627.160156 288.194611 3149.060059 290.250092 3167.169922 293.225983 15872.30957 295.207703 5999.240234 295.242035 21720.039062 300.193726 3789.350098 304.26178 4459.629883 309.258118 6048.399902 314.249023 7582.140137 316.265564 3381.719971 319.241791 85737.5 326.210938 3183.310059 327.078522 2880.290039 328.262451 3563.830078 330.279663 3852.840088 337.252258 156752.609375 364.226898 19072.580078 366.242279 8883.129883 380.259308 6225.899902 386.092987 2803.0 424.357147 255748.953125 425.357117 5380.640137 442.368469 26930.289062 456.328827 3847.459961 460.377533 10698.0 474.336731 412045.6875 479.959351 3129.01001 492.347931 19291.279297 599.761719 3031.899902 620.984009 2841.189941 627.45282 4676.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016279768 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279768 SCANS=4508 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279770 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279770 SCANS=4509 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279773 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_204.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279773 SCANS=4510 51.023949 2095.76001 52.68243 1824.119995 54.221169 1835.060059 54.257271 2112.689941 54.807911 2013.660034 61.83215 2048.199951 63.15295 1874.119995 65.03952 3011.570068 66.949707 2220.199951 77.03949 3371.139893 84.081337 16960.660156 86.096931 10242.620117 91.054771 136238.96875 92.547089 4868.790039 93.070312 4314.890137 95.049606 57701.429688 98.096611 4016.719971 103.054573 7098.100098 107.049431 12868.070312 109.06501 7597.490234 118.065262 9209.889648 119.049347 333208.53125 121.065002 16347.459961 123.044197 489392.25 130.086456 6596.359863 136.075684 1546187.625 137.059418 7798.640137 138.047562 2353.530029 147.043976 245657.515625 147.112778 7525.47998 160.075104 3845.149902 162.091492 3847.320068 165.054581 1339771.0 172.075577 8769.610352 176.037689 3822.459961 182.0811 1336110.125 186.021042 3862.439941 188.036591 3053.560059 189.102448 5151.47998 200.070496 7950.649902 204.031281 4834.379883 217.097214 5086.459961 221.682968 2590.409912 232.026779 3024.530029 258.09903 2106.350098 280.967804 2484.110107 289.120514 9025.669922 317.115417 29362.400391 346.176758 12676.370117 363.202423 10340.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016279775 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_204.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279775 SCANS=4511 55.160179 1133.75 115.054413 2098.969971 132.08075 6858.939941 148.075195 2581.0 157.075729 1663.939941 158.060394 1965.02002 159.067734 7205.72998 160.075638 81283.90625 175.086334 5368.560059 185.069748 1337.140015 188.106766 10645.530273 202.073654 3257.399902 203.081451 60337.730469 204.065582 1549.150024 231.113052 11621.450195 232.097015 28363.839844 275.102264 7441.149902 300.324951 1592.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016279777 PEPMASS=576.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-histidine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C30H53N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)36-26(21-24-22-33-23-35-24)28(39)37-25(29(40)41)18-17-20-34-30(31)32/h9-10,22-23,25-26H,2-8,11-21H2,1H3,(H,33,35)(H,36,38)(H,37,39)(H,40,41)(H4,31,32,34)/b10-9-/t25-,26-/m0/s1 INCHIAUX=FPNNUNWSYMGQDY-WMCXYWROSA-N PUBMED=AP_204.mzML:scan:3110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279777 SCANS=4512 56.376541 1613.290039 64.171387 1674.76001 69.070663 1943.23999 71.086128 9185.610352 71.08947 1762.98999 81.070534 5627.950195 86.096962 5030.890137 88.112709 35052.058594 91.054787 3260.5 92.546333 6220.040039 93.070389 5700.060059 93.965843 1972.550049 95.085953 4068.209961 105.070328 3950.52002 107.0858 4330.830078 109.101593 3718.379883 119.085869 14183.160156 121.064857 9845.69043 121.101196 4356.560059 126.128258 4246.649902 131.085556 8133.72998 133.101303 4530.52002 135.116638 2477.47998 140.050781 1798.75 142.122406 3939.77002 143.085541 4633.259766 145.101379 11293.540039 147.117065 6498.459961 149.131699 2398.22998 155.084778 1976.829956 157.100967 9779.480469 159.116821 14345.019531 169.101593 2357.179932 170.154007 33514.691406 171.116684 8699.669922 173.13269 2762.050049 183.116943 6377.089844 185.09642 2760.120117 185.132492 9710.349609 187.147934 3851.110107 196.168579 2195.919922 197.134171 2772.120117 199.148514 14300.55957 201.125153 2054.580078 201.164062 3611.629883 209.132248 15973.0 210.185333 4751.290039 211.146851 4401.069824 213.163406 10685.55957 224.200378 2347.469971 225.162964 2414.439941 227.142731 8849.0 227.179153 8253.910156 241.195099 3740.209961 295.241577 3502.73999 314.245392 1975.790039 319.242615 7952.899902 336.266052 2013.890015 337.251862 21132.380859 424.301331 4239.129883 424.357147 70096.023438 442.369812 2806.26001 474.358398 3707.540039 567.834778 2328.040039 576.418396 8719.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016279779 PEPMASS=576.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-histidine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C30H53N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(38)36-26(21-24-22-33-23-35-24)28(39)37-25(29(40)41)18-17-20-34-30(31)32/h9-10,22-23,25-26H,2-8,11-21H2,1H3,(H,33,35)(H,36,38)(H,37,39)(H,40,41)(H4,31,32,34)/b10-9-/t25-,26-/m0/s1 INCHIAUX=FPNNUNWSYMGQDY-WMCXYWROSA-N PUBMED=AP_204.mzML:scan:3033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279779 SCANS=4513 50.032539 1478.109985 51.545071 1701.089966 53.21653 1823.469971 56.924461 1404.589966 57.29887 1770.869995 68.798119 1660.650024 69.034317 2218.52002 71.086433 5820.509766 74.167633 1614.530029 74.732529 1852.699951 81.070808 4087.77002 86.097153 2705.51001 88.112831 24727.509766 92.547096 3413.590088 93.070969 2504.719971 95.086143 2742.669922 97.101433 1752.839966 105.070663 5334.790039 107.08606 3206.659912 113.060333 3807.959961 119.086304 4893.609863 121.06601 3110.629883 122.547813 1894.02002 133.101517 4261.660156 135.116867 2101.429932 141.714447 1770.569946 143.085876 4788.859863 144.081223 6953.649902 145.101212 3979.669922 147.116623 4979.029785 149.942505 2227.25 157.101837 7510.330078 159.117294 9808.290039 161.133377 3175.840088 170.153931 22585.380859 171.117615 5116.970215 184.172073 2080.689941 185.132416 3222.570068 186.148865 2899.0 199.148376 7110.220215 209.133179 4430.22998 210.186447 3800.01001 211.149475 2677.669922 213.164551 8567.660156 227.143311 3867.409912 227.180206 6576.100098 241.196167 4367.379883 254.696472 1884.349976 295.242584 4742.319824 319.24292 7249.959961 337.252075 13784.860352 382.313232 2354.689941 397.851837 2207.590088 424.357056 56611.421875 442.368774 4900.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016279781 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(26(2)3)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=JNARJUKTHUMGLM-YTMVLYRLSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279781 SCANS=4514 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279783 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_204.mzML:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279783 SCANS=4515 51.05632 1314.160034 53.209049 1507.180054 56.44772 1271.349976 59.558689 1291.130005 63.53511 1305.199951 71.086388 14586.820312 80.679443 1334.810059 91.054909 13856.679688 93.070557 30094.449219 95.04966 6991.5 99.080879 15278.370117 103.054741 18590.869141 104.8181 1408.48999 120.081413 2212.27002 121.065063 509830.75 121.603554 2148.75 127.848701 1385.140015 138.091431 48847.769531 142.122955 2278.25 144.138336 2572.02002 149.096222 20930.859375 159.851852 1623.060059 165.054626 4345.25 173.712265 1743.969971 182.081223 9531.44043 193.085968 116995.710938 206.921478 1665.420044 210.112457 132125.1875 228.122467 1942.410034 236.164261 26932.830078 247.973999 1646.589966 264.195709 62966.539062 275.413696 1527.5 280.154114 54083.960938 308.185486 380102.1875 325.196106 1820.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016279785 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-asparagine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-11(18)16-12(19)8-9(15)13(20)17-7-4-5-10(17)14(21)22/h2,9-10H,1,3-8,15H2,(H,21,22)(H,16,18,19)/t9-,10-/m0/s1 INCHIAUX=VQVWCGNDCWRKKE-UWVGGRQHSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279785 SCANS=4516 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279788 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279788 SCANS=4517 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279791 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=AP_204.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279791 SCANS=4518 51.022999 1363.47998 51.932281 1511.589966 52.80341 1396.099976 56.64267 1701.280029 56.85931 1348.22998 71.086121 2114.280029 72.045143 3864.25 75.810738 1695.930054 78.03688 1517.119995 86.097054 1968.209961 88.112823 12273.830078 93.069763 2505.800049 95.086304 1917.900024 105.070419 3330.669922 107.085426 2371.330078 119.085197 5007.129883 121.101334 2101.100098 128.107086 10056.089844 129.110367 3396.929932 131.085571 4173.660156 133.101105 2807.27002 145.101013 4978.009766 147.11763 2361.300049 156.080078 2930.830078 157.101059 5903.899902 159.117065 6740.470215 160.119751 2470.969971 170.15387 19024.320312 171.116928 3354.780029 173.131622 3812.090088 184.075363 2974.689941 185.132523 3958.889893 199.148361 2579.370117 209.132278 5770.089844 210.135529 2429.600098 210.184952 2206.01001 213.163086 7428.709961 227.142654 6140.790039 227.17984 5474.459961 241.19516 3241.5 293.226898 2109.73999 295.240143 4305.399902 319.242584 4903.490234 337.251831 14403.450195 338.254913 4562.990234 382.309448 5822.370117 383.313141 33442.75 401.326538 4367.779785 419.491486 2275.23999 424.356934 92431.148438 442.367554 16650.089844 460.379578 2590.389893 478.38797 4215.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016279792 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_204.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279792 SCANS=4519 50.018791 1123.640015 50.279999 1224.02002 52.08728 1060.900024 60.933239 1188.280029 64.701157 1227.369995 68.693367 1264.199951 69.070457 1851.469971 70.062866 1204.569946 70.06588 14169.620117 72.081291 2231.320068 74.024193 5296.620117 76.847923 1356.73999 78.745392 1238.030029 84.081146 4530.509766 85.623016 1389.079956 96.081329 1710.040039 98.060211 2303.159912 98.096817 6582.109863 98.532822 1678.719971 98.696114 1227.790039 100.112122 1926.030029 102.055367 15455.599609 108.080856 1329.459961 110.096703 31385.259766 114.055122 4925.529785 116.070923 25863.150391 118.146156 1351.939941 128.070663 5452.620117 130.086105 3443.429932 142.086243 45652.828125 144.101883 52415.519531 153.102371 23944.529297 154.086304 3655.149902 170.154068 3511.550049 174.076172 1767.670044 174.113068 1265.23999 179.081451 9409.299805 180.46138 1430.77002 181.133316 4221.600098 182.117538 12323.280273 199.143829 9586.610352 202.107666 1696.089966 223.144882 3641.070068 224.146973 2679.26001 225.123047 38839.921875 225.148605 14744.320312 240.231766 2265.48999 254.542908 1580.52002 271.164825 76210.328125 290.801544 1591.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016279794 PEPMASS=459.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-threonine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H46N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-20(28)22(29)26-21(18(4)27)23(30)25-19(24(31)32)16-17(2)3/h17-21,27-28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,31,32)/t18-,19+,20?,21+/m1/s1 INCHIAUX=BAGUZXCXEMPEML-NZKBUGBHSA-N PUBMED=AP_204.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279794 SCANS=4520 52.989841 1290.150024 75.027969 1523.540039 84.081497 9108.040039 112.112396 28186.0 113.071297 4621.740234 129.138763 25732.650391 144.044632 6321.120117 155.11792 55950.671875 171.148972 2740.72998 201.102478 12334.540039 212.176071 4054.610107 229.202026 30382.199219 272.174408 11058.389648 309.331787 1891.640015 346.260376 4880.330078 385.258789 3070.570068 459.199768 2478.0 459.256592 4228.410156 459.344147 5096.819824 467.070007 1703.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016279796 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_204.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279796 SCANS=4521 51.278172 1396.180054 57.13443 1075.560059 57.792019 1104.079956 61.90012 1112.540039 70.065918 73311.882812 70.069809 3472.26001 72.081703 1905.640015 74.024483 3335.540039 84.081657 1510.030029 86.097183 2368.330078 90.055603 9118.379883 116.07093 306456.875 118.086159 1618.609985 122.027313 6711.709961 136.086594 1429.099976 151.983414 6159.72998 220.969376 1458.310059 232.026337 1443.599976 273.18634 1492.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016279798 PEPMASS=459.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-isoleucine_L-threonine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C24H46N2O6/c1-5-7-8-9-10-11-12-13-14-15-16-19(28)22(29)25-20(17(3)6-2)23(30)26-21(18(4)27)24(31)32/h17-21,27-28H,5-16H2,1-4H3,(H,25,29)(H,26,30)(H,31,32)/t17-,18+,19?,20-,21-/m0/s1 INCHIAUX=GWPJHCCHJPVKOR-CADMSHOASA-N PUBMED=AP_204.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279798 SCANS=4522 52.989841 1290.150024 75.027969 1523.540039 84.081497 9108.040039 112.112396 28186.0 113.071297 4621.740234 129.138763 25732.650391 144.044632 6321.120117 155.11792 55950.671875 171.148972 2740.72998 201.102478 12334.540039 212.176071 4054.610107 229.202026 30382.199219 272.174408 11058.389648 309.331787 1891.640015 346.260376 4880.330078 385.258789 3070.570068 459.199768 2478.0 459.256592 4228.410156 459.344147 5096.819824 467.070007 1703.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016279801 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_204.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279801 SCANS=4523 52.208549 1468.040039 72.04509 10769.230469 92.223999 1875.180054 93.070267 2101.780029 95.085648 2258.01001 97.979553 1706.699951 98.191566 1747.829956 101.398727 1679.329956 105.07016 2704.300049 107.08577 4077.820068 109.101509 2540.0 119.085693 8042.709961 119.80571 2182.830078 128.107178 42619.808594 131.085556 5131.839844 133.101166 5726.25 135.116379 2377.419922 143.085785 2878.370117 145.101379 5626.410156 147.11644 5816.509766 154.123413 1897.170044 157.101273 5607.709961 159.116699 8837.540039 161.133408 2697.189941 165.872162 2257.909912 168.138336 6884.189941 171.116547 6167.5 182.154388 5165.439941 183.116669 3465.919922 185.132629 7118.399902 187.148438 2594.76001 190.109039 2050.629883 197.132492 2811.409912 198.070572 2024.209961 199.148514 10672.990234 201.163635 2918.72998 209.132492 4818.790039 211.147293 2348.709961 213.163467 13554.669922 223.148163 1723.290039 225.16246 3011.800049 227.143204 4248.72998 227.17955 8366.219727 241.195526 5084.109863 272.20105 2530.820068 286.215942 1759.150024 291.3013 1854.180054 295.241943 5518.450195 319.241364 6484.399902 328.267151 2574.040039 337.251312 18595.779297 382.31015 150555.359375 400.320557 50947.808594 418.331665 23762.550781 436.341858 43439.269531 481.257751 13979.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279803 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C14H21N3O5/c1-4-5-10(18)16-12(8(2)3)13(20)17-11(19)7-6-9(15)14(21)22/h8-9,12H,6-7,15H2,1-3H3,(H,16,18)(H,21,22)(H,17,19,20)/t9-,12-/m0/s1 INCHIAUX=SSZYEYCZLKYVTC-CABZTGNLSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279803 SCANS=4524 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279805 PEPMASS=532.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-threonine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-17-25(34)27(35)32-26(20(2)33)28(36)31-24(29(37)38)18-21-19-30-23-16-14-13-15-22(21)23/h13-16,19-20,24-26,30,33-34H,3-12,17-18H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/t20-,24+,25?,26+/m1/s1 INCHIAUX=VOTMYFJGEAXFOE-RYCUWDEASA-N PUBMED=AP_204.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279805 SCANS=4525 53.906311 1546.329956 56.807869 1824.02002 56.852131 1848.48999 57.745941 1785.400024 58.065922 9032.509766 65.541359 1934.290039 70.065918 2537.959961 72.081459 8512.280273 76.378342 2036.400024 84.081444 79370.453125 90.697052 1898.609985 90.896873 2042.339966 101.526978 2233.830078 110.096863 13340.94043 111.345367 1987.910034 112.112442 290913.6875 113.071121 14164.30957 118.065483 4459.819824 124.00415 2037.73999 129.138748 331987.625 130.065536 5772.129883 133.361847 2046.949951 144.044449 48476.910156 144.08078 140096.453125 146.059616 3436.959961 147.91301 2167.330078 150.192413 2347.72998 153.102219 17466.460938 155.117859 198518.96875 162.055481 4718.549805 174.055252 2490.620117 187.087311 4242.120117 199.05014 97672.773438 201.102158 48990.628906 212.175735 7465.879883 226.097519 8223.110352 227.081253 84483.34375 229.202332 34818.929688 244.108795 9025.360352 272.175629 6942.52002 286.135559 3572.5 287.119446 2787.02002 298.154999 38470.640625 346.261536 3599.0 369.169342 14898.379883 372.240234 3202.800049 387.182892 7504.259766 404.207855 3095.429932 440.243652 33879.398438 458.254761 121511.273438 532.339661 76626.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016279807 PEPMASS=589.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H60N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(39)36-31(26-28(2)3)34(40)37-32(35(41)42)27-29-22-24-30(38)25-23-29/h22-25,28,31-32,38H,4-21,26-27H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=XUEBXQGUUGSRKP-ACHIHNKUSA-N PUBMED=AP_204.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279807 SCANS=4526 76.450523 1637.630005 77.43132 2037.849976 83.086441 2006.079956 88.112747 12348.740234 92.546913 5227.439941 98.886238 1882.02002 105.070587 4127.080078 107.086647 2550.23999 119.08532 3852.280029 128.107529 3892.419922 142.383438 2138.189941 143.084808 2610.860107 144.080475 4214.560059 147.117035 2347.5 157.100876 3716.600098 159.116684 3789.429932 161.131927 2630.879883 170.154312 10207.660156 183.118439 2212.610107 185.132599 4669.419922 199.150055 3137.439941 209.132812 4500.370117 213.164078 5926.600098 227.143311 2685.340088 227.179672 2900.25 229.195465 2291.600098 241.195587 2176.27002 319.243774 4197.779785 337.217102 2583.300049 337.251892 9305.230469 382.310669 6168.029785 383.314575 11425.679688 424.357269 45855.589844 425.363617 2111.330078 442.36795 3426.889893 556.681824 2266.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016279809 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-asparagine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-3-8(2)12(19)16-11(18)7-9(15)13(20)17-6-4-5-10(17)14(21)22/h3,9-10H,4-7,15H2,1-2H3,(H,21,22)(H,16,18,19)/b8-3+/t9-,10-/m0/s1 INCHIAUX=AJIRRICUZIYEOD-JQYSZMLTSA-N PUBMED=AP_204.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279809 SCANS=4527 67.553757 1060.52002 68.515793 1577.25 69.673889 1110.030029 83.049667 6221.580078 84.426277 1123.939941 86.097 6297.580078 87.100433 2857.620117 100.112312 3781.669922 108.748894 1423.630005 135.04425 2381.709961 146.778305 1520.109985 154.177979 1346.579956 159.058929 1246.380005 168.138153 4331.759766 169.140945 3357.870117 179.378998 1397.630005 185.16452 8480.610352 186.168518 10888.730469 213.204971 1808.76001 312.272858 5520.569824 313.716309 1553.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279812 PEPMASS=760.646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-arginine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=N)N INCHI=InChI=1S/C43H81N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-40(51)50(43(45)46)33-30-31-38(44)41(52)49-39(42(53)54)34-37-35-47-36-48-37/h35-36,38-39H,2-34,44H2,1H3,(H3,45,46)(H,47,48)(H,49,52)(H,53,54)/t38-,39-/m0/s1 INCHIAUX=OREVANKTULBJDG-YDAXCOIMSA-N PUBMED=AP_204.mzML:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279812 SCANS=4528 50.67289 2044.5 52.08234 2053.219971 59.148338 2371.629883 60.249531 2547.939941 63.93512 2184.899902 67.055054 3717.429932 69.070663 3119.219971 71.08638 21708.730469 79.054749 5436.77002 81.070511 11476.009766 82.604553 2955.139893 83.086029 4463.0 85.065193 2961.580078 86.097061 13731.950195 87.139862 2659.280029 88.112709 144665.4375 91.054443 6835.399902 93.070427 11731.700195 95.08596 12260.25 97.101562 5254.759766 105.07032 18704.699219 107.086281 15620.259766 109.101486 7052.819824 117.070297 6426.299805 119.085808 25272.75 121.101517 14453.610352 121.341614 2727.120117 123.117302 5686.790039 126.128036 10122.519531 129.069763 5849.149902 131.085403 16775.199219 133.101318 23256.759766 135.116791 7490.399902 142.122772 9789.509766 143.085495 21194.800781 145.101212 37926.460938 147.116928 18040.509766 149.132614 3198.080078 155.085403 6087.040039 156.093201 3701.929932 156.138626 3938.699951 157.101288 41022.839844 159.116745 56291.269531 161.132736 14356.759766 163.111542 3977.149902 169.100571 12973.780273 170.153854 116990.90625 171.116913 24021.169922 173.132263 13164.240234 175.111832 5186.740234 175.147858 7641.910156 183.11702 22730.039062 184.124161 3532.110107 184.169998 4966.799805 185.096207 10941.120117 185.132553 30968.269531 187.111801 6151.779785 187.147888 11994.379883 189.163879 3507.399902 191.142166 3086.47998 194.108749 4022.080078 195.116562 4930.109863 196.169739 7900.899902 197.132629 8496.860352 198.185364 4459.819824 199.147903 43772.089844 201.163467 14300.5 209.132416 52326.53125 210.184631 16104.129883 211.148239 11943.80957 212.201004 5789.569824 213.163681 42075.109375 213.627777 2895.679932 215.179535 5295.720215 223.147308 3742.580078 224.200958 10261.429688 225.163208 12960.910156 226.215469 3910.620117 227.143402 45556.519531 227.17894 31992.939453 229.15831 6165.930176 236.201019 5821.22998 237.164352 5125.75 238.215332 4231.140137 239.18013 5512.160156 241.158218 5243.259766 241.194977 20425.009766 243.173935 3163.97998 250.217316 3303.290039 255.174042 3592.5 262.217682 4097.319824 263.178772 4173.839844 264.232483 5884.149902 276.23291 4629.649902 277.195129 3189.0 278.24823 3423.689941 290.249847 3438.22998 293.225525 9818.780273 295.208069 6285.939941 295.242065 21464.230469 302.246124 5577.930176 314.246826 11233.870117 316.263733 9139.139648 318.278412 3234.719971 319.241608 53703.589844 328.263702 5571.620117 329.394897 3204.840088 330.278564 6069.709961 337.252075 110691.421875 369.580902 2992.310059 370.311157 4197.419922 382.307861 3544.699951 406.348267 4328.589844 424.356995 545957.4375 442.368652 24939.960938 460.377716 7946.009766 720.060425 3763.949951 764.589722 2762.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016279814 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-8-5-4-6-10(15)13(19)17-11(9-22)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=DEJYANIDOCQXRC-HFCJNZDQSA-N PUBMED=AP_204.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279814 SCANS=4529 51.172009 1151.439941 55.054932 6168.910156 62.11285 1165.22998 78.305122 1387.810059 95.944168 1462.619995 101.060219 8001.459961 108.47921 1404.72998 137.685684 1385.52002 144.080856 2059.189941 163.339783 1464.140015 232.111923 81051.960938 332.163879 103643.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016279816 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_204.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279816 SCANS=4530 52.159 1546.73999 57.276192 1729.890015 64.308563 1651.27002 77.039436 3209.580078 78.544777 1550.030029 91.054787 50451.769531 93.070427 112102.953125 95.049568 16090.230469 103.05468 69998.84375 105.045273 4394.759766 105.070427 2547.379883 110.346336 1790.540039 118.065376 3304.01001 119.049438 6609.669922 121.065033 1631747.5 135.044235 9143.080078 146.060013 31786.630859 147.043915 9213.089844 149.096115 81855.132812 163.062881 4858.680176 164.070496 678056.4375 165.054443 33423.5 165.471146 1805.619995 192.085464 3776.419922 192.101852 55544.0 193.085861 178405.203125 196.890244 1664.140015 198.184891 3328.959961 204.402206 2388.639893 208.06041 116746.757812 226.070297 6448.600098 236.091583 1082677.75 238.142944 2965.850098 242.765472 1746.550049 254.101257 9494.969727 257.393463 2001.75 282.133514 23963.710938 309.182617 1834.079956 315.157898 2231.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016279818 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_204.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279818 SCANS=4531 55.866638 1074.640015 56.050308 9613.290039 60.33284 1189.939941 61.011459 3878.76001 75.033333 1411.599976 84.081482 1291.699951 86.096916 6014.209961 87.026672 2577.110107 95.061279 1315.630005 99.816856 1336.219971 102.05555 9607.540039 104.053253 52646.519531 112.112556 3172.600098 132.102005 3970.030029 133.03183 67048.320312 139.039261 1477.530029 145.096802 3404.320068 150.05835 140391.0 152.101273 2170.419922 152.991745 1377.01001 168.059097 3409.02002 173.249756 1366.160034 186.069962 3115.48999 194.049698 1566.630005 210.044006 1436.530029 238.038376 3758.459961 244.339539 1625.52002 256.049133 6047.470215 307.166504 2180.929932 307.270569 2746.48999 323.703949 1815.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016279819 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_204.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279819 SCANS=4532 59.519421 1222.660034 68.014793 1431.410034 69.070709 11052.540039 72.08181 1983.180054 84.045036 4096.220215 86.097054 320585.3125 114.449608 1707.640015 132.10199 333819.0625 140.034103 10516.570312 158.032394 1106.420044 158.044678 25387.339844 187.061096 1536.52002 218.0923 3230.110107 228.754898 1686.939941 297.509399 1688.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016279822 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_210.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279822 SCANS=4533 58.522751 1169.98999 62.99398 1231.530029 69.318977 1120.869995 70.880173 1395.369995 73.679443 1142.290039 84.081543 5774.919922 86.097198 1475.589966 88.434387 1613.73999 91.054817 23967.279297 95.049789 14172.219727 95.060654 2213.620117 107.049141 1935.089966 116.966461 9518.629883 119.049507 61416.859375 121.065147 4651.290039 123.044319 95996.65625 136.07579 272620.8125 137.988861 2082.0 139.982361 4098.189941 141.997864 2455.149902 144.065414 6237.109863 147.044159 39041.171875 153.99823 3963.820068 155.279556 1705.180054 165.054703 214635.265625 169.99292 2131.929932 172.008316 124031.648438 173.987747 4055.469971 181.992279 2351.52002 182.081284 166642.625 186.023987 2491.76001 186.99559 3348.129883 200.003387 114689.679688 223.019714 2923.030029 227.051102 3318.300049 232.708298 1550.869995 237.123306 16851.839844 255.045044 5573.399902 255.13353 7635.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016279824 PEPMASS=532.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-tryptophan_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-17-25(34)28(36)31-24(27(35)32-26(20(2)33)29(37)38)18-21-19-30-23-16-14-13-15-22(21)23/h13-16,19-20,24-26,30,33-34H,3-12,17-18H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/t20-,24+,25?,26+/m1/s1 INCHIAUX=FBKRACGKMGFCIK-RYCUWDEASA-N PUBMED=AP_210.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279824 SCANS=4534 51.90781 1592.23999 58.06596 4560.859863 66.257103 1938.160034 70.429718 1657.880005 72.081467 4011.050049 73.096611 1706.199951 79.982513 1765.209961 84.081459 33013.191406 110.096748 3694.52002 112.112457 130534.828125 113.071053 4174.430176 118.065727 2316.120117 124.644562 2298.320068 129.138779 158307.796875 130.065536 2503.030029 135.859009 1946.51001 144.044464 40046.890625 144.054871 3171.310059 144.080826 82026.546875 153.102432 3421.350098 155.117859 38504.410156 157.076141 3301.850098 199.050156 33258.25 200.118179 3241.399902 201.102158 43352.410156 212.36972 1865.569946 224.880264 2103.429932 226.097153 2347.47998 227.081467 40153.121094 229.202118 9146.629883 236.781631 2026.540039 244.108612 2491.350098 272.174835 10699.519531 283.498535 1986.219971 298.155273 10777.719727 307.15802 2249.659912 330.125 3837.409912 346.259766 2692.409912 369.172821 3454.51001 387.181213 6764.790039 398.462677 2167.449951 440.241394 6440.290039 458.255096 74141.1875 532.338928 38630.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016279826 PEPMASS=598.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_D-isoleucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C35H55N3O5/c1-4-6-7-14-19-28(39)20-15-12-10-8-9-11-13-16-23-32(40)38-33(26(3)5-2)34(41)37-31(35(42)43)24-27-25-36-30-22-18-17-21-29(27)30/h12,15,17-18,21-22,25-26,28,31,33,36,39H,4-11,13-14,16,19-20,23-24H2,1-3H3,(H,37,41)(H,38,40)(H,42,43)/b15-12-/t26-,28-,31+,33-/m1/s1 INCHIAUX=NDDQHEZQYTWMNI-OTLPXOJYSA-N PUBMED=AP_210.mzML:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279826 SCANS=4535 50.058022 1624.660034 58.909401 1711.73999 59.946178 2016.359985 61.98391 1558.400024 65.12207 2040.280029 68.050163 2680.810059 81.070648 2907.389893 83.061096 4322.410156 92.545776 4269.97998 93.484299 1915.01001 95.060966 113197.851562 95.085899 2833.209961 98.706703 1926.280029 105.070374 3596.290039 107.086067 3991.350098 112.087341 147196.421875 118.514793 2139.030029 119.086128 4457.080078 121.101509 4618.009766 133.101456 2592.23999 145.101624 5410.709961 147.116959 2856.340088 150.10289 2750.77002 157.101547 5711.620117 158.195084 1883.569946 161.132874 4936.899902 171.118118 4091.0 171.571716 2172.389893 173.132462 8517.929688 175.111359 2040.02002 177.126648 2332.52002 183.117294 4033.280029 194.12915 4984.0 199.148346 3848.040039 206.073502 1971.329956 213.164215 2354.47998 223.149109 2686.02002 225.163681 4666.029785 227.178986 2889.669922 241.158646 3761.709961 243.173981 3245.600098 288.209839 2087.719971 333.256439 5121.220215 338.108337 2158.22998 351.26889 6497.620117 444.336945 13553.610352 462.347656 91829.4375 480.357758 14908.509766 498.369476 3290.570068 562.399536 55006.121094 580.410828 112602.1875 598.421448 85929.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016279828 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_210.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279828 SCANS=4536 52.332458 1140.800049 52.46653 1395.859985 66.148911 1311.569946 68.352043 1420.380005 69.494118 1391.02002 71.086258 6187.75 73.477058 1344.150024 74.752563 1582.719971 75.167259 1345.540039 76.077873 1294.170044 92.553284 1626.72998 95.060852 1974.900024 109.574997 1440.47998 120.011993 3891.639893 120.995392 3283.949951 122.027237 6759.870117 125.55957 1632.329956 130.065353 1688.27002 151.98317 11637.370117 153.998825 2482.899902 161.232758 1411.660034 168.102386 1772.589966 172.079605 2211.429932 177.998001 1893.640015 187.109222 1395.52002 193.085983 1696.079956 195.025833 2109.419922 209.082855 3086.800049 210.073959 1640.119995 211.086075 1881.800049 212.087601 1744.969971 218.08461 47391.179688 220.099045 4152.370117 223.098114 5183.450195 224.106995 10893.209961 225.089355 2370.889893 226.09259 6617.709961 227.118408 2105.52002 237.099091 5747.709961 238.105377 12866.700195 239.079041 1872.780029 240.083801 2276.179932 241.031143 15893.75 248.090652 2367.600098 251.101242 2212.379883 254.100708 2949.639893 255.094772 1806.619995 264.083069 1930.949951 264.109039 2856.600098 265.093018 2056.449951 265.116608 4496.330078 266.10022 5310.240234 282.118378 3928.350098 283.126282 2647.75 288.223511 1764.810059 293.111389 3160.179932 295.127319 2742.949951 306.300934 1679.910034 311.085541 6341.700195 311.122131 7563.819824 321.105835 13241.099609 339.116699 325214.0625 339.175995 27467.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016279831 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_210.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279831 SCANS=4537 54.824821 1119.73999 70.065971 123058.546875 70.938164 1367.709961 74.024452 2943.290039 75.845123 1348.969971 84.081108 1583.27002 89.159866 1456.040039 90.055511 6609.52002 91.058693 2257.060059 92.55349 2580.409912 112.112984 1608.959961 116.070999 544174.5625 122.027313 8056.879883 130.065384 1675.51001 130.134125 1328.530029 138.103653 1332.709961 142.435837 1329.930054 151.983597 5318.080078 172.042953 1576.069946 172.058975 1732.050049 217.382477 1617.75 END IONS BEGIN IONS TITLE=CCMSLIB00016279833 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_210.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279833 SCANS=4538 52.609631 1233.910034 59.480839 1561.48999 67.987534 1415.390015 69.070633 9682.429688 70.150223 1210.560059 71.616119 1749.72998 84.045242 5567.779785 86.097107 310758.09375 112.039307 2013.949951 112.730553 1353.199951 132.102097 333187.09375 140.034271 10846.240234 154.709274 1451.819946 158.044678 21222.009766 168.485641 1629.060059 170.878876 1579.930054 218.093277 2607.419922 303.754364 1451.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016279836 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H56N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)32-26(22-23-29(35)36)30(37)33-27(31(38)39)24-25(2)3/h11-12,25-27H,4-10,13-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/p-1/b12-11-/t26-,27-/m0/s1 INCHIAUX=DFBXZRSGGINLEA-UAGPDWHCSA-M PUBMED=AP_210.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279836 SCANS=4539 55.343929 1405.849976 75.399193 1777.540039 78.012733 1665.180054 79.133904 1743.73999 109.100861 2203.22998 117.331047 1802.449951 120.081284 15681.139648 120.998337 1803.23999 121.084312 5708.839844 129.138687 2985.879883 132.101593 4182.180176 157.09996 2587.649902 159.117065 2540.959961 160.120605 2298.330078 166.086594 14137.509766 167.090057 2845.629883 173.132309 2240.649902 221.885376 1858.599976 221.95784 1901.160034 223.1483 3083.870117 224.152512 2426.570068 241.157242 2544.689941 351.268738 6524.919922 352.271118 6498.22998 385.297394 2270.159912 408.419159 3564.189941 478.475006 2121.469971 479.491791 3145.550049 482.364746 11209.94043 500.372589 3241.669922 512.653564 2091.330078 517.350159 7503.140137 553.578552 2499.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016279837 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_210.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279837 SCANS=4540 54.824821 1119.73999 70.065971 123058.546875 70.938164 1367.709961 74.024452 2943.290039 75.845123 1348.969971 84.081108 1583.27002 89.159866 1456.040039 90.055511 6609.52002 91.058693 2257.060059 92.55349 2580.409912 112.112984 1608.959961 116.070999 544174.5625 122.027313 8056.879883 130.065384 1675.51001 130.134125 1328.530029 138.103653 1332.709961 142.435837 1329.930054 151.983597 5318.080078 172.042953 1576.069946 172.058975 1732.050049 217.382477 1617.75 END IONS BEGIN IONS TITLE=CCMSLIB00016279839 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_210.mzML:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279839 SCANS=4541 65.039413 5652.299805 71.04995 16001.929688 89.039253 27084.960938 92.050049 8622.070312 95.060997 5918.620117 98.060707 25649.070312 99.044609 118624.34375 112.087334 6641.890137 116.049927 37424.25 116.071083 61043.691406 118.065689 33727.839844 131.036758 7653.709961 132.044724 8349.519531 134.060349 28338.179688 144.044556 494488.8125 149.047195 11913.339844 162.054947 89415.460938 188.034317 2205186.75 197.878281 4120.060059 206.044525 10297.419922 216.065613 1574516.875 229.058899 6205.779785 234.076126 374411.6875 349.154755 4302.879883 349.243927 14521.25 349.310699 7779.029785 END IONS BEGIN IONS TITLE=CCMSLIB00016279841 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)32-26(23-24-28(35)36)30(37)33-29(31(38)39)25(3)5-2/h12-13,25-26,29H,4-11,14-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/p-1/b13-12-/t25-,26-,29-/m0/s1 INCHIAUX=NXBGPMZFSLSRTC-ALEOJHDASA-M PUBMED=AP_210.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279841 SCANS=4542 55.343929 1405.849976 75.399193 1777.540039 78.012733 1665.180054 79.133904 1743.73999 109.100861 2203.22998 117.331047 1802.449951 120.081284 15681.139648 120.998337 1803.23999 121.084312 5708.839844 129.138687 2985.879883 132.101593 4182.180176 157.09996 2587.649902 159.117065 2540.959961 160.120605 2298.330078 166.086594 14137.509766 167.090057 2845.629883 173.132309 2240.649902 221.885376 1858.599976 221.95784 1901.160034 223.1483 3083.870117 224.152512 2426.570068 241.157242 2544.689941 351.268738 6524.919922 352.271118 6498.22998 385.297394 2270.159912 408.419159 3564.189941 478.475006 2121.469971 479.491791 3145.550049 482.364746 11209.94043 500.372589 3241.669922 512.653564 2091.330078 517.350159 7503.140137 553.578552 2499.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016279843 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_210.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279843 SCANS=4543 51.81675 1565.390015 52.448528 1739.859985 53.301571 1544.400024 57.13652 1671.890015 62.883381 1825.25 65.475021 1824.880005 77.039642 6000.419922 79.054703 11115.360352 91.054703 12670.570312 93.070602 21737.679688 95.049744 7306.870117 102.046753 2600.590088 103.054749 152046.4375 107.049629 41993.339844 114.299171 1708.050049 118.065666 2934.659912 119.073372 2714.820068 120.081123 2931608.25 131.049301 83898.171875 131.059402 3086.5 148.07579 3049.439941 149.059921 68526.046875 166.086349 1464537.75 183.555695 2107.689941 205.488312 2080.600098 209.84201 1866.829956 266.378174 1909.170044 314.171875 1963.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016279845 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_210.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279845 SCANS=4544 69.152496 1366.790039 76.629593 1287.0 120.081253 2816.51001 160.076019 8572.389648 177.255554 1550.810059 188.068268 120125.0 208.668793 1676.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016279847 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JJNLWUWCAVJZCR-ZZMAAMMKSA-N PUBMED=AP_210.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279847 SCANS=4545 55.055 2260.919922 57.070789 3227.48999 67.054871 2779.879883 69.070503 5485.379883 73.00737 2762.090088 80.747589 2518.389893 81.070396 9348.759766 82.862473 2589.580078 83.086189 3744.76001 85.029022 3999.169922 87.044662 8877.009766 89.060364 143509.21875 90.063522 20015.269531 91.690659 2963.580078 95.086159 7946.25 96.562477 2723.75 103.039413 28468.580078 105.055367 3262.469971 107.070633 8117.109863 109.10154 4683.959961 115.054573 5243.700195 117.070221 13941.290039 118.065483 4612.040039 121.101692 4300.410156 130.065247 11378.360352 130.086212 8268.230469 132.08078 12690.629883 132.24588 2956.879883 133.08606 132607.265625 134.089325 37294.671875 143.073563 15411.879883 143.083115 2969.790039 144.080841 1974425.75 145.065781 3120.409912 145.100571 2903.76001 155.060974 5984.450195 156.080841 5316.850098 159.091293 10426.349609 161.107285 218802.21875 172.075043 5594.060059 177.112076 36519.550781 178.115356 12099.240234 197.446487 3056.129883 220.60257 3102.600098 221.137939 4813.140137 239.149033 8053.430176 240.176346 3652.310059 245.226028 4521.560059 259.481934 2922.550049 280.263184 3932.040039 282.278961 3805.110107 283.175751 5094.430176 284.178497 3057.899902 302.032532 3642.919922 308.293854 4873.430176 313.468842 3849.379883 327.201904 26196.380859 328.204773 33433.960938 406.310791 33269.101562 408.325836 42828.660156 423.336578 101386.476562 425.352539 175268.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016279849 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_210.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279849 SCANS=4546 54.824821 1119.73999 70.065971 123058.546875 70.938164 1367.709961 74.024452 2943.290039 75.845123 1348.969971 84.081108 1583.27002 89.159866 1456.040039 90.055511 6609.52002 91.058693 2257.060059 92.55349 2580.409912 112.112984 1608.959961 116.070999 544174.5625 122.027313 8056.879883 130.065384 1675.51001 130.134125 1328.530029 138.103653 1332.709961 142.435837 1329.930054 151.983597 5318.080078 172.042953 1576.069946 172.058975 1732.050049 217.382477 1617.75 END IONS BEGIN IONS TITLE=CCMSLIB00016279851 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-11(9-22)13(19)17-10(14(20)21)6-4-5-8-15/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=PSMVQJGKSKIFFF-HFCJNZDQSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279851 SCANS=4547 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016279853 PEPMASS=516.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_D-methionine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(31)29-23(20-22-35-2)26(32)30-24(27(33)34)18-16-17-21-28/h23-24H,3-22,28H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24+/m1/s1 INCHIAUX=QBUXNGQQUBPVFH-RPWUZVMVSA-N PUBMED=AP_210.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279853 SCANS=4548 65.761482 2082.959961 68.050323 6080.890137 72.016678 1769.180054 74.131393 2424.040039 79.055511 2529.560059 81.070663 2300.169922 82.816597 1772.76001 83.060959 8260.990234 84.012932 1708.650024 92.55336 3009.689941 93.070442 4094.419922 95.060982 220562.78125 95.086113 5218.02002 105.070251 7905.830078 107.085983 12200.320312 109.101669 1981.199951 112.087387 303321.78125 114.789703 1887.209961 119.085854 9462.160156 121.101562 6653.040039 123.081207 2755.590088 130.777328 1948.660034 131.085861 4628.950195 133.101089 8243.730469 135.116852 5150.370117 138.06604 2829.23999 143.085526 4186.129883 145.101532 8729.230469 146.321182 1848.73999 147.11705 7134.759766 149.132202 4324.740234 150.103073 6586.680176 157.101471 5497.75 159.116852 8860.80957 161.132645 6267.569824 166.097626 3142.969971 169.1017 2902.629883 171.117218 8570.150391 173.132446 7072.27002 175.112045 3453.469971 177.127548 3071.709961 181.101242 2633.909912 183.116669 3164.899902 185.132645 3268.050049 187.147186 2621.070068 189.127121 2650.310059 194.128403 11370.0 195.118301 3352.850098 197.132874 6170.009766 199.147385 3751.610107 209.132584 2263.679932 211.14798 3012.570068 212.155975 2220.360107 213.164658 5958.620117 223.148438 6172.640137 225.163406 3683.429932 227.180817 5686.370117 234.160248 2598.100098 239.178879 3703.909912 241.159805 5854.129883 243.174454 3944.070068 257.190063 2648.860107 270.77948 2815.620117 286.192505 3185.889893 288.205872 4357.660156 302.223511 4581.0 307.244385 2441.560059 308.055328 2452.649902 309.222626 2263.560059 333.25827 8807.200195 351.269531 12076.509766 430.152954 2127.919922 444.336975 19307.810547 462.348114 149646.03125 480.358765 169140.359375 498.36911 276725.15625 516.379883 305914.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016279855 PEPMASS=603.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-tyrosine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C36H62N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(40)37-32(28-30-24-26-31(39)27-25-30)35(41)38-34(29(2)3)36(42)43/h24-27,29,32,34,39H,4-23,28H2,1-3H3,(H,37,40)(H,38,41)(H,42,43)/t32-,34-/m0/s1 INCHIAUX=DLPQEWWWYLKCNY-TWJUONSBSA-N PUBMED=AP_210.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279855 SCANS=4549 50.249039 1527.52002 57.954842 1881.439941 60.346668 1785.719971 71.08625 7555.700195 79.054916 2015.119995 79.86657 1787.390015 81.070511 4334.02002 86.097008 7498.910156 88.11274 50766.589844 93.070427 5326.279785 95.085968 7487.209961 105.070374 9468.660156 107.085861 7079.5 109.101242 3318.860107 118.727028 2294.98999 119.086113 10494.849609 121.101219 5683.959961 131.08551 6214.660156 133.101151 10732.009766 135.117065 4553.850098 142.122803 3203.179932 143.085922 4585.950195 145.101227 8726.009766 147.117157 9917.790039 149.132355 5217.450195 157.101761 9996.150391 159.116852 12049.849609 161.132492 8070.279785 163.148026 2885.679932 170.153915 44513.539062 171.117126 12341.799805 173.132401 23672.769531 175.149277 2549.060059 177.127594 4616.240234 181.100601 3354.5 183.116058 3012.110107 184.170013 4241.439941 185.131958 7900.060059 187.148346 3936.199951 196.168991 2886.620117 197.132782 5385.120117 199.148071 13147.80957 201.164276 4680.350098 209.131241 2780.399902 210.184937 5021.399902 213.163742 16357.400391 215.143692 2385.98999 215.180679 3130.709961 223.147385 10445.620117 224.200897 5998.319824 225.163651 4124.439941 226.216721 3630.790039 227.179596 16585.109375 236.200989 3993.800049 241.158386 11804.580078 241.194778 6678.649902 255.209961 5316.899902 262.216919 2651.120117 264.231873 5613.240234 278.246307 3323.850098 302.24646 3048.699951 307.245605 2489.949951 309.257599 4009.360107 328.263031 21205.320312 330.279266 5324.839844 333.255554 9908.990234 351.267609 24489.949219 384.325043 3604.360107 438.373016 244223.828125 456.381195 9299.959961 550.427368 11460.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016279858 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h4-10,12,14H,3,11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=ZUNTTZVJIPFOOD-USZOJTKQSA-N PUBMED=AP_210.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279858 SCANS=4550 52.742001 1129.170044 58.995171 1257.619995 61.915169 1321.810059 63.579151 1260.869995 65.671432 1386.25 65.847992 1217.800049 66.907516 1250.180054 70.428017 1442.400024 84.081497 11435.290039 86.097137 25262.289062 91.054962 5684.680176 93.070267 9992.070312 95.049606 3260.110107 98.09697 21636.800781 103.054832 8090.529785 103.123482 16541.439453 112.112831 1860.550049 115.123009 3000.639893 120.058434 1614.660034 121.065132 340110.25 123.044434 4458.330078 134.858093 1559.5 136.075836 9084.019531 138.091446 89734.5625 138.284866 1565.869995 147.044617 2468.669922 148.829651 1518.550049 160.075775 11039.379883 165.054993 11295.410156 172.075668 18828.210938 174.091766 4780.390137 180.820007 1477.410034 182.081161 8549.049805 188.072174 2198.969971 189.102371 7922.439941 200.07074 12728.719727 201.102005 1882.209961 206.070129 1825.160034 217.0961 7214.740234 224.080673 1669.060059 229.327789 1437.089966 234.747833 1492.790039 273.3526 1563.160034 285.16098 3435.409912 301.203583 2462.810059 302.186218 34756.730469 319.153931 5770.72998 319.213196 23831.810547 322.964478 1782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016279859 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)18-12(3)16(21)19-14(17(22)23)10-13-8-6-5-7-9-13/h4-9,12,14H,10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=HNBHWENQHMZTSZ-LMXVOCTKSA-N PUBMED=AP_210.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279859 SCANS=4551 52.742001 1129.170044 58.995171 1257.619995 61.915169 1321.810059 63.579151 1260.869995 65.671432 1386.25 65.847992 1217.800049 66.907516 1250.180054 70.428017 1442.400024 84.081497 11435.290039 86.097137 25262.289062 91.054962 5684.680176 93.070267 9992.070312 95.049606 3260.110107 98.09697 21636.800781 103.054832 8090.529785 103.123482 16541.439453 112.112831 1860.550049 115.123009 3000.639893 120.058434 1614.660034 121.065132 340110.25 123.044434 4458.330078 134.858093 1559.5 136.075836 9084.019531 138.091446 89734.5625 138.284866 1565.869995 147.044617 2468.669922 148.829651 1518.550049 160.075775 11039.379883 165.054993 11295.410156 172.075668 18828.210938 174.091766 4780.390137 180.820007 1477.410034 182.081161 8549.049805 188.072174 2198.969971 189.102371 7922.439941 200.07074 12728.719727 201.102005 1882.209961 206.070129 1825.160034 217.0961 7214.740234 224.080673 1669.060059 229.327789 1437.089966 234.747833 1492.790039 273.3526 1563.160034 285.16098 3435.409912 301.203583 2462.810059 302.186218 34756.730469 319.153931 5770.72998 319.213196 23831.810547 322.964478 1782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016279861 PEPMASS=571.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-glutamate_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C30H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(33)31-24(29(37)38)21-22-27(34)32-25(30(39)40)23-28(35)36/h24-25H,2-23H2,1H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)(H,39,40)/p-1/t24-,25-/m0/s1 INCHIAUX=XKXRXFAJZOPPAA-DQEYMECFSA-M PUBMED=AP_210.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279861 SCANS=4552 76.508331 1678.400024 79.36499 1839.300049 82.082848 1675.619995 82.783028 2324.5 89.06086 1900.969971 92.54554 2936.649902 144.080917 37754.910156 145.084183 13013.719727 161.107666 5801.319824 250.170578 1849.199951 392.665375 2054.77002 423.337402 2738.709961 424.340332 12484.070312 455.313751 14124.820312 571.399475 10789.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016279864 PEPMASS=603.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-leucine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C36H62N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(40)37-32(27-29(2)3)35(41)38-33(36(42)43)28-30-23-25-31(39)26-24-30/h23-26,29,32-33,39H,4-22,27-28H2,1-3H3,(H,37,40)(H,38,41)(H,42,43)/t32-,33-/m0/s1 INCHIAUX=OAKKIDUVZYUSTP-LQJZCPKCSA-N PUBMED=AP_210.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279864 SCANS=4553 50.249039 1527.52002 57.954842 1881.439941 60.346668 1785.719971 71.08625 7555.700195 79.054916 2015.119995 79.86657 1787.390015 81.070511 4334.02002 86.097008 7498.910156 88.11274 50766.589844 93.070427 5326.279785 95.085968 7487.209961 105.070374 9468.660156 107.085861 7079.5 109.101242 3318.860107 118.727028 2294.98999 119.086113 10494.849609 121.101219 5683.959961 131.08551 6214.660156 133.101151 10732.009766 135.117065 4553.850098 142.122803 3203.179932 143.085922 4585.950195 145.101227 8726.009766 147.117157 9917.790039 149.132355 5217.450195 157.101761 9996.150391 159.116852 12049.849609 161.132492 8070.279785 163.148026 2885.679932 170.153915 44513.539062 171.117126 12341.799805 173.132401 23672.769531 175.149277 2549.060059 177.127594 4616.240234 181.100601 3354.5 183.116058 3012.110107 184.170013 4241.439941 185.131958 7900.060059 187.148346 3936.199951 196.168991 2886.620117 197.132782 5385.120117 199.148071 13147.80957 201.164276 4680.350098 209.131241 2780.399902 210.184937 5021.399902 213.163742 16357.400391 215.143692 2385.98999 215.180679 3130.709961 223.147385 10445.620117 224.200897 5998.319824 225.163651 4124.439941 226.216721 3630.790039 227.179596 16585.109375 236.200989 3993.800049 241.158386 11804.580078 241.194778 6678.649902 255.209961 5316.899902 262.216919 2651.120117 264.231873 5613.240234 278.246307 3323.850098 302.24646 3048.699951 307.245605 2489.949951 309.257599 4009.360107 328.263031 21205.320312 330.279266 5324.839844 333.255554 9908.990234 351.267609 24489.949219 384.325043 3604.360107 438.373016 244223.828125 456.381195 9299.959961 550.427368 11460.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016279866 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_210.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279866 SCANS=4554 58.522751 1169.98999 62.99398 1231.530029 69.318977 1120.869995 70.880173 1395.369995 73.679443 1142.290039 84.081543 5774.919922 86.097198 1475.589966 88.434387 1613.73999 91.054817 23967.279297 95.049789 14172.219727 95.060654 2213.620117 107.049141 1935.089966 116.966461 9518.629883 119.049507 61416.859375 121.065147 4651.290039 123.044319 95996.65625 136.07579 272620.8125 137.988861 2082.0 139.982361 4098.189941 141.997864 2455.149902 144.065414 6237.109863 147.044159 39041.171875 153.99823 3963.820068 155.279556 1705.180054 165.054703 214635.265625 169.99292 2131.929932 172.008316 124031.648438 173.987747 4055.469971 181.992279 2351.52002 182.081284 166642.625 186.023987 2491.76001 186.99559 3348.129883 200.003387 114689.679688 223.019714 2923.030029 227.051102 3318.300049 232.708298 1550.869995 237.123306 16851.839844 255.045044 5573.399902 255.13353 7635.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016279869 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_210.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279869 SCANS=4555 56.047661 3305.030029 56.050442 61121.519531 61.011581 31705.230469 74.024513 4280.319824 74.060867 8509.969727 84.045189 4686.27002 84.081467 3623.840088 85.029137 3249.879883 86.096916 2277.48999 87.026993 13274.269531 102.055496 53651.890625 104.05336 278918.75 105.001053 1696.290039 105.037773 1690.380005 112.11245 3285.76001 133.031952 322927.125 136.086838 1812.829956 139.038498 1851.410034 140.03447 3459.51001 150.058487 615774.0625 152.101624 18317.789062 158.045029 6841.919922 168.059296 6176.97998 186.069855 7696.240234 249.314819 1824.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016279870 PEPMASS=571.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartate_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C30H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(33)32-25(30(39)40)23-27(34)31-24(29(37)38)21-22-28(35)36/h24-25H,2-23H2,1H3,(H,31,34)(H,32,33)(H,35,36)(H,37,38)(H,39,40)/p-3/t24-,25-/m0/s1 INCHIAUX=DBWJXVGHWJDJDB-DQEYMECFSA-K PUBMED=AP_210.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279870 SCANS=4556 76.508331 1678.400024 79.36499 1839.300049 82.082848 1675.619995 82.783028 2324.5 89.06086 1900.969971 92.54554 2936.649902 144.080917 37754.910156 145.084183 13013.719727 161.107666 5801.319824 250.170578 1849.199951 392.665375 2054.77002 423.337402 2738.709961 424.340332 12484.070312 455.313751 14124.820312 571.399475 10789.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016279872 PEPMASS=598.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-tryptophan_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H55N3O5/c1-4-6-7-14-19-28(39)20-15-12-10-8-9-11-13-16-23-32(40)37-31(34(41)38-33(35(42)43)26(3)5-2)24-27-25-36-30-22-18-17-21-29(27)30/h12,15,17-18,21-22,25-26,28,31,33,36,39H,4-11,13-14,16,19-20,23-24H2,1-3H3,(H,37,40)(H,38,41)(H,42,43)/b15-12-/t26-,28+,31-,33-/m0/s1 INCHIAUX=FGHDJNSPVFUIOK-NCLNQZQNSA-N PUBMED=AP_210.mzML:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279872 SCANS=4557 50.058022 1624.660034 58.909401 1711.73999 59.946178 2016.359985 61.98391 1558.400024 65.12207 2040.280029 68.050163 2680.810059 81.070648 2907.389893 83.061096 4322.410156 92.545776 4269.97998 93.484299 1915.01001 95.060966 113197.851562 95.085899 2833.209961 98.706703 1926.280029 105.070374 3596.290039 107.086067 3991.350098 112.087341 147196.421875 118.514793 2139.030029 119.086128 4457.080078 121.101509 4618.009766 133.101456 2592.23999 145.101624 5410.709961 147.116959 2856.340088 150.10289 2750.77002 157.101547 5711.620117 158.195084 1883.569946 161.132874 4936.899902 171.118118 4091.0 171.571716 2172.389893 173.132462 8517.929688 175.111359 2040.02002 177.126648 2332.52002 183.117294 4033.280029 194.12915 4984.0 199.148346 3848.040039 206.073502 1971.329956 213.164215 2354.47998 223.149109 2686.02002 225.163681 4666.029785 227.178986 2889.669922 241.158646 3761.709961 243.173981 3245.600098 288.209839 2087.719971 333.256439 5121.220215 338.108337 2158.22998 351.26889 6497.620117 444.336945 13553.610352 462.347656 91829.4375 480.357758 14908.509766 498.369476 3290.570068 562.399536 55006.121094 580.410828 112602.1875 598.421448 85929.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016279874 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)17-11(9-22)13(19)16-8-5-4-6-10(15)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=LNAJJYRNLWIHLH-HFCJNZDQSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279874 SCANS=4558 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016279877 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_210.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279877 SCANS=4559 69.55899 1375.890015 74.006737 4029.47998 74.676033 1249.359985 81.964851 1271.48999 86.097099 9303.290039 91.054764 3198.689941 92.016853 1588.290039 95.050003 1460.469971 112.623306 1446.560059 113.834824 1307.75 119.049538 6442.879883 120.011589 8252.740234 121.0653 1405.390015 123.044212 9190.75 126.880707 1380.650024 131.994247 1952.22998 132.102051 6061.580078 136.075821 31484.560547 144.013748 6357.25 144.997513 2183.72998 147.044403 4673.200195 148.04277 3466.149902 164.001083 4821.910156 165.05481 27820.169922 168.184982 1403.310059 176.459259 1570.310059 177.999451 2610.27002 182.081421 29333.130859 192.032822 13996.139648 194.048431 3159.139893 221.310257 1293.459961 240.231796 4833.839844 268.263031 3728.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016279879 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_210.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279879 SCANS=4560 51.81675 1565.390015 52.448528 1739.859985 53.301571 1544.400024 57.13652 1671.890015 62.883381 1825.25 65.475021 1824.880005 77.039642 6000.419922 79.054703 11115.360352 91.054703 12670.570312 93.070602 21737.679688 95.049744 7306.870117 102.046753 2600.590088 103.054749 152046.4375 107.049629 41993.339844 114.299171 1708.050049 118.065666 2934.659912 119.073372 2714.820068 120.081123 2931608.25 131.049301 83898.171875 131.059402 3086.5 148.07579 3049.439941 149.059921 68526.046875 166.086349 1464537.75 183.555695 2107.689941 205.488312 2080.600098 209.84201 1866.829956 266.378174 1909.170044 314.171875 1963.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016279881 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_210.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279881 SCANS=4561 69.152496 1366.790039 76.629593 1287.0 120.081253 2816.51001 160.076019 8572.389648 177.255554 1550.810059 188.068268 120125.0 208.668793 1676.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016279883 PEPMASS=516.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-cysteine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(31)29-23(19-17-18-21-28)26(32)30-24(22-35)27(33)34/h23-24,35H,2-22,28H2,1H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=PIGRWNQRSCGXDN-ZEQRLZLVSA-N PUBMED=AP_210.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279883 SCANS=4562 65.761482 2082.959961 68.050323 6080.890137 72.016678 1769.180054 74.131393 2424.040039 79.055511 2529.560059 81.070663 2300.169922 82.816597 1772.76001 83.060959 8260.990234 84.012932 1708.650024 92.55336 3009.689941 93.070442 4094.419922 95.060982 220562.78125 95.086113 5218.02002 105.070251 7905.830078 107.085983 12200.320312 109.101669 1981.199951 112.087387 303321.78125 114.789703 1887.209961 119.085854 9462.160156 121.101562 6653.040039 123.081207 2755.590088 130.777328 1948.660034 131.085861 4628.950195 133.101089 8243.730469 135.116852 5150.370117 138.06604 2829.23999 143.085526 4186.129883 145.101532 8729.230469 146.321182 1848.73999 147.11705 7134.759766 149.132202 4324.740234 150.103073 6586.680176 157.101471 5497.75 159.116852 8860.80957 161.132645 6267.569824 166.097626 3142.969971 169.1017 2902.629883 171.117218 8570.150391 173.132446 7072.27002 175.112045 3453.469971 177.127548 3071.709961 181.101242 2633.909912 183.116669 3164.899902 185.132645 3268.050049 187.147186 2621.070068 189.127121 2650.310059 194.128403 11370.0 195.118301 3352.850098 197.132874 6170.009766 199.147385 3751.610107 209.132584 2263.679932 211.14798 3012.570068 212.155975 2220.360107 213.164658 5958.620117 223.148438 6172.640137 225.163406 3683.429932 227.180817 5686.370117 234.160248 2598.100098 239.178879 3703.909912 241.159805 5854.129883 243.174454 3944.070068 257.190063 2648.860107 270.77948 2815.620117 286.192505 3185.889893 288.205872 4357.660156 302.223511 4581.0 307.244385 2441.560059 308.055328 2452.649902 309.222626 2263.560059 333.25827 8807.200195 351.269531 12076.509766 430.152954 2127.919922 444.336975 19307.810547 462.348114 149646.03125 480.358765 169140.359375 498.36911 276725.15625 516.379883 305914.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016279885 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-11(9-22)13(19)17-10(14(20)21)6-4-5-8-15/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=JWNFCSZWUPJWFR-QWRGUYRKSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279885 SCANS=4563 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016279887 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_210.mzML:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279887 SCANS=4564 51.07452 1328.77002 52.599201 1167.569946 77.323471 1412.52002 78.724243 1228.630005 79.264832 1453.939941 129.07019 2138.969971 130.065536 6650.649902 144.081635 6260.950195 145.065796 1536.47998 158.060074 37831.808594 170.060928 5326.22998 172.075714 38059.75 174.055206 14416.959961 186.092865 3585.949951 200.070587 51851.210938 200.108231 3861.409912 202.086578 1501.119995 216.066757 2525.669922 218.081848 3248.350098 244.06102 1907.560059 246.11322 4141.72998 262.07135 7982.950195 272.091827 3420.860107 279.109955 1923.969971 308.112091 8532.950195 325.117981 2081.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279889 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_210.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279889 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279889 SCANS=4565 52.332458 1140.800049 52.46653 1395.859985 66.148911 1311.569946 68.352043 1420.380005 69.494118 1391.02002 71.086258 6187.75 73.477058 1344.150024 74.752563 1582.719971 75.167259 1345.540039 76.077873 1294.170044 92.553284 1626.72998 95.060852 1974.900024 109.574997 1440.47998 120.011993 3891.639893 120.995392 3283.949951 122.027237 6759.870117 125.55957 1632.329956 130.065353 1688.27002 151.98317 11637.370117 153.998825 2482.899902 161.232758 1411.660034 168.102386 1772.589966 172.079605 2211.429932 177.998001 1893.640015 187.109222 1395.52002 193.085983 1696.079956 195.025833 2109.419922 209.082855 3086.800049 210.073959 1640.119995 211.086075 1881.800049 212.087601 1744.969971 218.08461 47391.179688 220.099045 4152.370117 223.098114 5183.450195 224.106995 10893.209961 225.089355 2370.889893 226.09259 6617.709961 227.118408 2105.52002 237.099091 5747.709961 238.105377 12866.700195 239.079041 1872.780029 240.083801 2276.179932 241.031143 15893.75 248.090652 2367.600098 251.101242 2212.379883 254.100708 2949.639893 255.094772 1806.619995 264.083069 1930.949951 264.109039 2856.600098 265.093018 2056.449951 265.116608 4496.330078 266.10022 5310.240234 282.118378 3928.350098 283.126282 2647.75 288.223511 1764.810059 293.111389 3160.179932 295.127319 2742.949951 306.300934 1679.910034 311.085541 6341.700195 311.122131 7563.819824 321.105835 13241.099609 339.116699 325214.0625 339.175995 27467.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016279891 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=HKHPAOIGKMRMDN-JSGCOSHPSA-N PUBMED=AP_210.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279891 SCANS=4566 52.742001 1129.170044 58.995171 1257.619995 61.915169 1321.810059 63.579151 1260.869995 65.671432 1386.25 65.847992 1217.800049 66.907516 1250.180054 70.428017 1442.400024 84.081497 11435.290039 86.097137 25262.289062 91.054962 5684.680176 93.070267 9992.070312 95.049606 3260.110107 98.09697 21636.800781 103.054832 8090.529785 103.123482 16541.439453 112.112831 1860.550049 115.123009 3000.639893 120.058434 1614.660034 121.065132 340110.25 123.044434 4458.330078 134.858093 1559.5 136.075836 9084.019531 138.091446 89734.5625 138.284866 1565.869995 147.044617 2468.669922 148.829651 1518.550049 160.075775 11039.379883 165.054993 11295.410156 172.075668 18828.210938 174.091766 4780.390137 180.820007 1477.410034 182.081161 8549.049805 188.072174 2198.969971 189.102371 7922.439941 200.07074 12728.719727 201.102005 1882.209961 206.070129 1825.160034 217.0961 7214.740234 224.080673 1669.060059 229.327789 1437.089966 234.747833 1492.790039 273.3526 1563.160034 285.16098 3435.409912 301.203583 2462.810059 302.186218 34756.730469 319.153931 5770.72998 319.213196 23831.810547 322.964478 1782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016279893 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_210.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279893 SCANS=4567 69.55899 1375.890015 74.006737 4029.47998 74.676033 1249.359985 81.964851 1271.48999 86.097099 9303.290039 91.054764 3198.689941 92.016853 1588.290039 95.050003 1460.469971 112.623306 1446.560059 113.834824 1307.75 119.049538 6442.879883 120.011589 8252.740234 121.0653 1405.390015 123.044212 9190.75 126.880707 1380.650024 131.994247 1952.22998 132.102051 6061.580078 136.075821 31484.560547 144.013748 6357.25 144.997513 2183.72998 147.044403 4673.200195 148.04277 3466.149902 164.001083 4821.910156 165.05481 27820.169922 168.184982 1403.310059 176.459259 1570.310059 177.999451 2610.27002 182.081421 29333.130859 192.032822 13996.139648 194.048431 3159.139893 221.310257 1293.459961 240.231796 4833.839844 268.263031 3728.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016279896 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_210.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279896 SCANS=4568 57.13023 1468.790039 59.161869 1443.25 65.039551 1785.079956 66.387947 1584.050049 84.081497 8897.980469 84.728233 1734.079956 86.097076 11864.969727 91.05481 46899.320312 92.547478 3882.949951 95.049797 23997.460938 103.05481 2668.530029 107.049911 4591.819824 109.065292 3748.110107 116.719887 1799.640015 118.065849 1703.699951 119.049492 103805.070312 121.065262 4342.700195 123.04435 167656.046875 129.139145 1985.569946 130.086411 2448.840088 132.102234 3230.679932 136.075851 528207.8125 147.044205 89075.257812 147.112854 1991.72998 158.027771 2216.040039 165.054764 444775.03125 172.076065 7748.22998 175.052856 2267.659912 182.081314 439397.9375 186.022278 2325.909912 187.086487 2164.540039 188.037109 4666.459961 200.070724 2769.209961 204.032303 5962.669922 217.095764 2525.75 232.02774 2267.070068 289.122101 8149.470215 299.104675 4118.209961 317.115784 24846.679688 346.175873 6609.22998 359.28656 1939.160034 363.201324 8117.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016279897 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-10(6-4-5-8-15)13(19)17-11(9-22)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BINZDTFSCANATO-QWRGUYRKSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279897 SCANS=4569 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016279899 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_210.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279899 SCANS=4570 57.13023 1468.790039 59.161869 1443.25 65.039551 1785.079956 66.387947 1584.050049 84.081497 8897.980469 84.728233 1734.079956 86.097076 11864.969727 91.05481 46899.320312 92.547478 3882.949951 95.049797 23997.460938 103.05481 2668.530029 107.049911 4591.819824 109.065292 3748.110107 116.719887 1799.640015 118.065849 1703.699951 119.049492 103805.070312 121.065262 4342.700195 123.04435 167656.046875 129.139145 1985.569946 130.086411 2448.840088 132.102234 3230.679932 136.075851 528207.8125 147.044205 89075.257812 147.112854 1991.72998 158.027771 2216.040039 165.054764 444775.03125 172.076065 7748.22998 175.052856 2267.659912 182.081314 439397.9375 186.022278 2325.909912 187.086487 2164.540039 188.037109 4666.459961 200.070724 2769.209961 204.032303 5962.669922 217.095764 2525.75 232.02774 2267.070068 289.122101 8149.470215 299.104675 4118.209961 317.115784 24846.679688 346.175873 6609.22998 359.28656 1939.160034 363.201324 8117.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016279902 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_210.mzML:scan:2284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279902 SCANS=4571 53.039459 1184.390015 56.19717 1030.839966 57.777969 1139.199951 72.061157 1173.569946 74.337463 1216.300049 76.426689 1602.22998 77.804916 1285.640015 86.09742 2219.850098 91.055054 4254.399902 92.554573 1447.660034 93.070663 11240.509766 95.050011 2268.580078 100.557922 1621.430054 103.05481 7616.709961 103.738327 1240.709961 121.065102 182910.515625 129.326736 1626.109985 135.081497 1408.619995 146.060593 2915.090088 149.096161 10703.070312 164.070633 79729.84375 165.055603 3839.439941 174.06134 1391.280029 184.169907 2110.649902 192.10257 6314.890137 193.086075 23185.779297 198.186066 3770.209961 201.196198 9032.629883 208.06012 14086.379883 226.069 1385.329956 236.091705 141664.25 282.133057 2712.060059 299.269714 3730.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016279904 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-glutamate (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C)CC INCHI=InChI=1S/C31H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)33-29(25(3)5-2)30(37)32-26(31(38)39)23-24-28(35)36/h12-13,25-26,29H,4-11,14-24H2,1-3H3,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/p-2/b13-12-/t25-,26-,29-/m0/s1 INCHIAUX=CMJMVWXQQZFTDJ-ALEOJHDASA-L PUBMED=AP_210.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279904 SCANS=4572 55.343929 1405.849976 75.399193 1777.540039 78.012733 1665.180054 79.133904 1743.73999 109.100861 2203.22998 117.331047 1802.449951 120.081284 15681.139648 120.998337 1803.23999 121.084312 5708.839844 129.138687 2985.879883 132.101593 4182.180176 157.09996 2587.649902 159.117065 2540.959961 160.120605 2298.330078 166.086594 14137.509766 167.090057 2845.629883 173.132309 2240.649902 221.885376 1858.599976 221.95784 1901.160034 223.1483 3083.870117 224.152512 2426.570068 241.157242 2544.689941 351.268738 6524.919922 352.271118 6498.22998 385.297394 2270.159912 408.419159 3564.189941 478.475006 2121.469971 479.491791 3145.550049 482.364746 11209.94043 500.372589 3241.669922 512.653564 2091.330078 517.350159 7503.140137 553.578552 2499.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016279906 PEPMASS=516.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-cysteine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(31)30-24(22-35)26(32)29-21-18-17-19-23(28)27(33)34/h23-24,35H,2-22,28H2,1H3,(H,29,32)(H,30,31)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=XACOMQHFZNZYMR-ZEQRLZLVSA-N PUBMED=AP_210.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279906 SCANS=4573 65.761482 2082.959961 68.050323 6080.890137 72.016678 1769.180054 74.131393 2424.040039 79.055511 2529.560059 81.070663 2300.169922 82.816597 1772.76001 83.060959 8260.990234 84.012932 1708.650024 92.55336 3009.689941 93.070442 4094.419922 95.060982 220562.78125 95.086113 5218.02002 105.070251 7905.830078 107.085983 12200.320312 109.101669 1981.199951 112.087387 303321.78125 114.789703 1887.209961 119.085854 9462.160156 121.101562 6653.040039 123.081207 2755.590088 130.777328 1948.660034 131.085861 4628.950195 133.101089 8243.730469 135.116852 5150.370117 138.06604 2829.23999 143.085526 4186.129883 145.101532 8729.230469 146.321182 1848.73999 147.11705 7134.759766 149.132202 4324.740234 150.103073 6586.680176 157.101471 5497.75 159.116852 8860.80957 161.132645 6267.569824 166.097626 3142.969971 169.1017 2902.629883 171.117218 8570.150391 173.132446 7072.27002 175.112045 3453.469971 177.127548 3071.709961 181.101242 2633.909912 183.116669 3164.899902 185.132645 3268.050049 187.147186 2621.070068 189.127121 2650.310059 194.128403 11370.0 195.118301 3352.850098 197.132874 6170.009766 199.147385 3751.610107 209.132584 2263.679932 211.14798 3012.570068 212.155975 2220.360107 213.164658 5958.620117 223.148438 6172.640137 225.163406 3683.429932 227.180817 5686.370117 234.160248 2598.100098 239.178879 3703.909912 241.159805 5854.129883 243.174454 3944.070068 257.190063 2648.860107 270.77948 2815.620117 286.192505 3185.889893 288.205872 4357.660156 302.223511 4581.0 307.244385 2441.560059 308.055328 2452.649902 309.222626 2263.560059 333.25827 8807.200195 351.269531 12076.509766 430.152954 2127.919922 444.336975 19307.810547 462.348114 149646.03125 480.358765 169140.359375 498.36911 276725.15625 516.379883 305914.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016279908 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_210.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279908 SCANS=4574 69.55899 1375.890015 74.006737 4029.47998 74.676033 1249.359985 81.964851 1271.48999 86.097099 9303.290039 91.054764 3198.689941 92.016853 1588.290039 95.050003 1460.469971 112.623306 1446.560059 113.834824 1307.75 119.049538 6442.879883 120.011589 8252.740234 121.0653 1405.390015 123.044212 9190.75 126.880707 1380.650024 131.994247 1952.22998 132.102051 6061.580078 136.075821 31484.560547 144.013748 6357.25 144.997513 2183.72998 147.044403 4673.200195 148.04277 3466.149902 164.001083 4821.910156 165.05481 27820.169922 168.184982 1403.310059 176.459259 1570.310059 177.999451 2610.27002 182.081421 29333.130859 192.032822 13996.139648 194.048431 3159.139893 221.310257 1293.459961 240.231796 4833.839844 268.263031 3728.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016279910 PEPMASS=598.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-tryptophan_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C35H55N3O5/c1-4-5-6-13-18-28(39)19-14-11-9-7-8-10-12-15-22-33(40)37-31(34(41)38-32(35(42)43)23-26(2)3)24-27-25-36-30-21-17-16-20-29(27)30/h11,14,16-17,20-21,25-26,28,31-32,36,39H,4-10,12-13,15,18-19,22-24H2,1-3H3,(H,37,40)(H,38,41)(H,42,43)/b14-11-/t28-,31+,32+/m1/s1 INCHIAUX=NTYQASLTUMWNGB-ATVQJEEPSA-N PUBMED=AP_210.mzML:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279910 SCANS=4575 50.058022 1624.660034 58.909401 1711.73999 59.946178 2016.359985 61.98391 1558.400024 65.12207 2040.280029 68.050163 2680.810059 81.070648 2907.389893 83.061096 4322.410156 92.545776 4269.97998 93.484299 1915.01001 95.060966 113197.851562 95.085899 2833.209961 98.706703 1926.280029 105.070374 3596.290039 107.086067 3991.350098 112.087341 147196.421875 118.514793 2139.030029 119.086128 4457.080078 121.101509 4618.009766 133.101456 2592.23999 145.101624 5410.709961 147.116959 2856.340088 150.10289 2750.77002 157.101547 5711.620117 158.195084 1883.569946 161.132874 4936.899902 171.118118 4091.0 171.571716 2172.389893 173.132462 8517.929688 175.111359 2040.02002 177.126648 2332.52002 183.117294 4033.280029 194.12915 4984.0 199.148346 3848.040039 206.073502 1971.329956 213.164215 2354.47998 223.149109 2686.02002 225.163681 4666.029785 227.178986 2889.669922 241.158646 3761.709961 243.173981 3245.600098 288.209839 2087.719971 333.256439 5121.220215 338.108337 2158.22998 351.26889 6497.620117 444.336945 13553.610352 462.347656 91829.4375 480.357758 14908.509766 498.369476 3290.570068 562.399536 55006.121094 580.410828 112602.1875 598.421448 85929.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016279912 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_210.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279912 SCANS=4576 57.13023 1468.790039 59.161869 1443.25 65.039551 1785.079956 66.387947 1584.050049 84.081497 8897.980469 84.728233 1734.079956 86.097076 11864.969727 91.05481 46899.320312 92.547478 3882.949951 95.049797 23997.460938 103.05481 2668.530029 107.049911 4591.819824 109.065292 3748.110107 116.719887 1799.640015 118.065849 1703.699951 119.049492 103805.070312 121.065262 4342.700195 123.04435 167656.046875 129.139145 1985.569946 130.086411 2448.840088 132.102234 3230.679932 136.075851 528207.8125 147.044205 89075.257812 147.112854 1991.72998 158.027771 2216.040039 165.054764 444775.03125 172.076065 7748.22998 175.052856 2267.659912 182.081314 439397.9375 186.022278 2325.909912 187.086487 2164.540039 188.037109 4666.459961 200.070724 2769.209961 204.032303 5962.669922 217.095764 2525.75 232.02774 2267.070068 289.122101 8149.470215 299.104675 4118.209961 317.115784 24846.679688 346.175873 6609.22998 359.28656 1939.160034 363.201324 8117.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016279914 PEPMASS=571.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-glutamate_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C30H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)31-24(20-22-27(34)35)29(38)32-25(30(39)40)21-23-28(36)37/h24-25H,2-23H2,1H3,(H,31,33)(H,32,38)(H,34,35)(H,36,37)(H,39,40)/p-3/t24-,25-/m0/s1 INCHIAUX=UGFMXWDDHVJHEZ-DQEYMECFSA-K PUBMED=AP_210.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279914 SCANS=4577 76.508331 1678.400024 79.36499 1839.300049 82.082848 1675.619995 82.783028 2324.5 89.06086 1900.969971 92.54554 2936.649902 144.080917 37754.910156 145.084183 13013.719727 161.107666 5801.319824 250.170578 1849.199951 392.665375 2054.77002 423.337402 2738.709961 424.340332 12484.070312 455.313751 14124.820312 571.399475 10789.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016279916 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-8-5-4-6-10(15)13(19)17-11(9-22)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SMUMSFMBIDYADX-QWRGUYRKSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279916 SCANS=4578 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016279918 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_210.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279918 SCANS=4579 54.824821 1119.73999 70.065971 123058.546875 70.938164 1367.709961 74.024452 2943.290039 75.845123 1348.969971 84.081108 1583.27002 89.159866 1456.040039 90.055511 6609.52002 91.058693 2257.060059 92.55349 2580.409912 112.112984 1608.959961 116.070999 544174.5625 122.027313 8056.879883 130.065384 1675.51001 130.134125 1328.530029 138.103653 1332.709961 142.435837 1329.930054 151.983597 5318.080078 172.042953 1576.069946 172.058975 1732.050049 217.382477 1617.75 END IONS BEGIN IONS TITLE=CCMSLIB00016279920 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_210.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279920 SCANS=4580 51.81675 1565.390015 52.448528 1739.859985 53.301571 1544.400024 57.13652 1671.890015 62.883381 1825.25 65.475021 1824.880005 77.039642 6000.419922 79.054703 11115.360352 91.054703 12670.570312 93.070602 21737.679688 95.049744 7306.870117 102.046753 2600.590088 103.054749 152046.4375 107.049629 41993.339844 114.299171 1708.050049 118.065666 2934.659912 119.073372 2714.820068 120.081123 2931608.25 131.049301 83898.171875 131.059402 3086.5 148.07579 3049.439941 149.059921 68526.046875 166.086349 1464537.75 183.555695 2107.689941 205.488312 2080.600098 209.84201 1866.829956 266.378174 1909.170044 314.171875 1963.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016279922 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_210.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279922 SCANS=4581 69.152496 1366.790039 76.629593 1287.0 120.081253 2816.51001 160.076019 8572.389648 177.255554 1550.810059 188.068268 120125.0 208.668793 1676.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016279924 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_210.mzML:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279924 SCANS=4582 51.07452 1328.77002 52.599201 1167.569946 77.323471 1412.52002 78.724243 1228.630005 79.264832 1453.939941 129.07019 2138.969971 130.065536 6650.649902 144.081635 6260.950195 145.065796 1536.47998 158.060074 37831.808594 170.060928 5326.22998 172.075714 38059.75 174.055206 14416.959961 186.092865 3585.949951 200.070587 51851.210938 200.108231 3861.409912 202.086578 1501.119995 216.066757 2525.669922 218.081848 3248.350098 244.06102 1907.560059 246.11322 4141.72998 262.07135 7982.950195 272.091827 3420.860107 279.109955 1923.969971 308.112091 8532.950195 325.117981 2081.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279926 PEPMASS=328.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_glycine_L-tryptophan (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)19-10-16(22)20-14(17(23)24)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1 INCHIAUX=NIUBWVDOFOKKNN-AWEZNQCLSA-N PUBMED=AP_210.mzML:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279926 SCANS=4583 59.95364 1405.75 81.265137 1486.22998 81.685944 1309.27002 95.061432 1800.349976 102.261436 1306.25 105.82341 1312.660034 130.065353 3804.340088 144.080795 2211.439941 157.075974 20393.560547 160.075439 5788.200195 185.071014 24830.410156 187.086426 3378.669922 213.065613 16118.910156 221.107864 1937.130005 222.080383 2503.52002 224.095078 2140.419922 225.10202 19970.669922 233.094421 2400.030029 236.093948 2925.449951 237.102661 24165.560547 238.10672 6918.709961 239.107605 7953.799805 248.093658 3303.0 248.118073 32431.050781 249.102463 16259.299805 250.095993 3246.22998 254.128387 17401.710938 264.113464 4077.780029 265.12323 9239.55957 266.128815 58252.199219 267.125336 2146.350098 268.132355 1672.160034 280.143951 6349.189941 281.148071 4498.27002 282.150726 26344.720703 292.1073 2649.370117 310.117645 88791.59375 316.829254 1749.140015 324.596771 1663.109985 328.127533 34216.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016279928 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_210.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279928 SCANS=4584 69.55899 1375.890015 74.006737 4029.47998 74.676033 1249.359985 81.964851 1271.48999 86.097099 9303.290039 91.054764 3198.689941 92.016853 1588.290039 95.050003 1460.469971 112.623306 1446.560059 113.834824 1307.75 119.049538 6442.879883 120.011589 8252.740234 121.0653 1405.390015 123.044212 9190.75 126.880707 1380.650024 131.994247 1952.22998 132.102051 6061.580078 136.075821 31484.560547 144.013748 6357.25 144.997513 2183.72998 147.044403 4673.200195 148.04277 3466.149902 164.001083 4821.910156 165.05481 27820.169922 168.184982 1403.310059 176.459259 1570.310059 177.999451 2610.27002 182.081421 29333.130859 192.032822 13996.139648 194.048431 3159.139893 221.310257 1293.459961 240.231796 4833.839844 268.263031 3728.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016279930 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h4-10,12,14H,3,11H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=RCACYUAJNWDHGJ-USZOJTKQSA-N PUBMED=AP_210.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279930 SCANS=4585 52.742001 1129.170044 58.995171 1257.619995 61.915169 1321.810059 63.579151 1260.869995 65.671432 1386.25 65.847992 1217.800049 66.907516 1250.180054 70.428017 1442.400024 84.081497 11435.290039 86.097137 25262.289062 91.054962 5684.680176 93.070267 9992.070312 95.049606 3260.110107 98.09697 21636.800781 103.054832 8090.529785 103.123482 16541.439453 112.112831 1860.550049 115.123009 3000.639893 120.058434 1614.660034 121.065132 340110.25 123.044434 4458.330078 134.858093 1559.5 136.075836 9084.019531 138.091446 89734.5625 138.284866 1565.869995 147.044617 2468.669922 148.829651 1518.550049 160.075775 11039.379883 165.054993 11295.410156 172.075668 18828.210938 174.091766 4780.390137 180.820007 1477.410034 182.081161 8549.049805 188.072174 2198.969971 189.102371 7922.439941 200.07074 12728.719727 201.102005 1882.209961 206.070129 1825.160034 217.0961 7214.740234 224.080673 1669.060059 229.327789 1437.089966 234.747833 1492.790039 273.3526 1563.160034 285.16098 3435.409912 301.203583 2462.810059 302.186218 34756.730469 319.153931 5770.72998 319.213196 23831.810547 322.964478 1782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016279932 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_210.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279932 SCANS=4586 57.13023 1468.790039 59.161869 1443.25 65.039551 1785.079956 66.387947 1584.050049 84.081497 8897.980469 84.728233 1734.079956 86.097076 11864.969727 91.05481 46899.320312 92.547478 3882.949951 95.049797 23997.460938 103.05481 2668.530029 107.049911 4591.819824 109.065292 3748.110107 116.719887 1799.640015 118.065849 1703.699951 119.049492 103805.070312 121.065262 4342.700195 123.04435 167656.046875 129.139145 1985.569946 130.086411 2448.840088 132.102234 3230.679932 136.075851 528207.8125 147.044205 89075.257812 147.112854 1991.72998 158.027771 2216.040039 165.054764 444775.03125 172.076065 7748.22998 175.052856 2267.659912 182.081314 439397.9375 186.022278 2325.909912 187.086487 2164.540039 188.037109 4666.459961 200.070724 2769.209961 204.032303 5962.669922 217.095764 2525.75 232.02774 2267.070068 289.122101 8149.470215 299.104675 4118.209961 317.115784 24846.679688 346.175873 6609.22998 359.28656 1939.160034 363.201324 8117.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016279935 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_210.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279935 SCANS=4587 52.609631 1233.910034 59.480839 1561.48999 67.987534 1415.390015 69.070633 9682.429688 70.150223 1210.560059 71.616119 1749.72998 84.045242 5567.779785 86.097107 310758.09375 112.039307 2013.949951 112.730553 1353.199951 132.102097 333187.09375 140.034271 10846.240234 154.709274 1451.819946 158.044678 21222.009766 168.485641 1629.060059 170.878876 1579.930054 218.093277 2607.419922 303.754364 1451.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016279937 PEPMASS=603.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-tyrosine_L-alanine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C36H62N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34(40)38-33(35(41)37-30(2)36(42)43)29-31-25-27-32(39)28-26-31/h25-28,30,33,39H,3-24,29H2,1-2H3,(H,37,41)(H,38,40)(H,42,43)/t30-,33-/m0/s1 INCHIAUX=JSEPXDYWLICIFH-DITALETJSA-N PUBMED=AP_210.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279937 SCANS=4588 50.249039 1527.52002 57.954842 1881.439941 60.346668 1785.719971 71.08625 7555.700195 79.054916 2015.119995 79.86657 1787.390015 81.070511 4334.02002 86.097008 7498.910156 88.11274 50766.589844 93.070427 5326.279785 95.085968 7487.209961 105.070374 9468.660156 107.085861 7079.5 109.101242 3318.860107 118.727028 2294.98999 119.086113 10494.849609 121.101219 5683.959961 131.08551 6214.660156 133.101151 10732.009766 135.117065 4553.850098 142.122803 3203.179932 143.085922 4585.950195 145.101227 8726.009766 147.117157 9917.790039 149.132355 5217.450195 157.101761 9996.150391 159.116852 12049.849609 161.132492 8070.279785 163.148026 2885.679932 170.153915 44513.539062 171.117126 12341.799805 173.132401 23672.769531 175.149277 2549.060059 177.127594 4616.240234 181.100601 3354.5 183.116058 3012.110107 184.170013 4241.439941 185.131958 7900.060059 187.148346 3936.199951 196.168991 2886.620117 197.132782 5385.120117 199.148071 13147.80957 201.164276 4680.350098 209.131241 2780.399902 210.184937 5021.399902 213.163742 16357.400391 215.143692 2385.98999 215.180679 3130.709961 223.147385 10445.620117 224.200897 5998.319824 225.163651 4124.439941 226.216721 3630.790039 227.179596 16585.109375 236.200989 3993.800049 241.158386 11804.580078 241.194778 6678.649902 255.209961 5316.899902 262.216919 2651.120117 264.231873 5613.240234 278.246307 3323.850098 302.24646 3048.699951 307.245605 2489.949951 309.257599 4009.360107 328.263031 21205.320312 330.279266 5324.839844 333.255554 9908.990234 351.267609 24489.949219 384.325043 3604.360107 438.373016 244223.828125 456.381195 9299.959961 550.427368 11460.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016279940 PEPMASS=516.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-methionine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(31)30-24(20-22-35-2)26(32)29-21-17-16-18-23(28)27(33)34/h23-24H,3-22,28H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=PVIUSUVEPCBBAU-ZEQRLZLVSA-N PUBMED=AP_210.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279940 SCANS=4589 65.761482 2082.959961 68.050323 6080.890137 72.016678 1769.180054 74.131393 2424.040039 79.055511 2529.560059 81.070663 2300.169922 82.816597 1772.76001 83.060959 8260.990234 84.012932 1708.650024 92.55336 3009.689941 93.070442 4094.419922 95.060982 220562.78125 95.086113 5218.02002 105.070251 7905.830078 107.085983 12200.320312 109.101669 1981.199951 112.087387 303321.78125 114.789703 1887.209961 119.085854 9462.160156 121.101562 6653.040039 123.081207 2755.590088 130.777328 1948.660034 131.085861 4628.950195 133.101089 8243.730469 135.116852 5150.370117 138.06604 2829.23999 143.085526 4186.129883 145.101532 8729.230469 146.321182 1848.73999 147.11705 7134.759766 149.132202 4324.740234 150.103073 6586.680176 157.101471 5497.75 159.116852 8860.80957 161.132645 6267.569824 166.097626 3142.969971 169.1017 2902.629883 171.117218 8570.150391 173.132446 7072.27002 175.112045 3453.469971 177.127548 3071.709961 181.101242 2633.909912 183.116669 3164.899902 185.132645 3268.050049 187.147186 2621.070068 189.127121 2650.310059 194.128403 11370.0 195.118301 3352.850098 197.132874 6170.009766 199.147385 3751.610107 209.132584 2263.679932 211.14798 3012.570068 212.155975 2220.360107 213.164658 5958.620117 223.148438 6172.640137 225.163406 3683.429932 227.180817 5686.370117 234.160248 2598.100098 239.178879 3703.909912 241.159805 5854.129883 243.174454 3944.070068 257.190063 2648.860107 270.77948 2815.620117 286.192505 3185.889893 288.205872 4357.660156 302.223511 4581.0 307.244385 2441.560059 308.055328 2452.649902 309.222626 2263.560059 333.25827 8807.200195 351.269531 12076.509766 430.152954 2127.919922 444.336975 19307.810547 462.348114 149646.03125 480.358765 169140.359375 498.36911 276725.15625 516.379883 305914.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016279941 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_210.mzML:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279941 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279941 SCANS=4590 51.07452 1328.77002 52.599201 1167.569946 77.323471 1412.52002 78.724243 1228.630005 79.264832 1453.939941 129.07019 2138.969971 130.065536 6650.649902 144.081635 6260.950195 145.065796 1536.47998 158.060074 37831.808594 170.060928 5326.22998 172.075714 38059.75 174.055206 14416.959961 186.092865 3585.949951 200.070587 51851.210938 200.108231 3861.409912 202.086578 1501.119995 216.066757 2525.669922 218.081848 3248.350098 244.06102 1907.560059 246.11322 4141.72998 262.07135 7982.950195 272.091827 3420.860107 279.109955 1923.969971 308.112091 8532.950195 325.117981 2081.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016279943 PEPMASS=598.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-isoleucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H55N3O5/c1-4-6-7-14-19-28(39)20-15-12-10-8-9-11-13-16-23-32(40)38-33(26(3)5-2)34(41)37-31(35(42)43)24-27-25-36-30-22-18-17-21-29(27)30/h12,15,17-18,21-22,25-26,28,31,33,36,39H,4-11,13-14,16,19-20,23-24H2,1-3H3,(H,37,41)(H,38,40)(H,42,43)/b15-12-/t26-,28+,31-,33-/m0/s1 INCHIAUX=NDDQHEZQYTWMNI-NCLNQZQNSA-N PUBMED=AP_210.mzML:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279943 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279943 SCANS=4591 50.058022 1624.660034 58.909401 1711.73999 59.946178 2016.359985 61.98391 1558.400024 65.12207 2040.280029 68.050163 2680.810059 81.070648 2907.389893 83.061096 4322.410156 92.545776 4269.97998 93.484299 1915.01001 95.060966 113197.851562 95.085899 2833.209961 98.706703 1926.280029 105.070374 3596.290039 107.086067 3991.350098 112.087341 147196.421875 118.514793 2139.030029 119.086128 4457.080078 121.101509 4618.009766 133.101456 2592.23999 145.101624 5410.709961 147.116959 2856.340088 150.10289 2750.77002 157.101547 5711.620117 158.195084 1883.569946 161.132874 4936.899902 171.118118 4091.0 171.571716 2172.389893 173.132462 8517.929688 175.111359 2040.02002 177.126648 2332.52002 183.117294 4033.280029 194.12915 4984.0 199.148346 3848.040039 206.073502 1971.329956 213.164215 2354.47998 223.149109 2686.02002 225.163681 4666.029785 227.178986 2889.669922 241.158646 3761.709961 243.173981 3245.600098 288.209839 2087.719971 333.256439 5121.220215 338.108337 2158.22998 351.26889 6497.620117 444.336945 13553.610352 462.347656 91829.4375 480.357758 14908.509766 498.369476 3290.570068 562.399536 55006.121094 580.410828 112602.1875 598.421448 85929.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016279945 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_210.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279945 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279945 SCANS=4592 52.332458 1140.800049 52.46653 1395.859985 66.148911 1311.569946 68.352043 1420.380005 69.494118 1391.02002 71.086258 6187.75 73.477058 1344.150024 74.752563 1582.719971 75.167259 1345.540039 76.077873 1294.170044 92.553284 1626.72998 95.060852 1974.900024 109.574997 1440.47998 120.011993 3891.639893 120.995392 3283.949951 122.027237 6759.870117 125.55957 1632.329956 130.065353 1688.27002 151.98317 11637.370117 153.998825 2482.899902 161.232758 1411.660034 168.102386 1772.589966 172.079605 2211.429932 177.998001 1893.640015 187.109222 1395.52002 193.085983 1696.079956 195.025833 2109.419922 209.082855 3086.800049 210.073959 1640.119995 211.086075 1881.800049 212.087601 1744.969971 218.08461 47391.179688 220.099045 4152.370117 223.098114 5183.450195 224.106995 10893.209961 225.089355 2370.889893 226.09259 6617.709961 227.118408 2105.52002 237.099091 5747.709961 238.105377 12866.700195 239.079041 1872.780029 240.083801 2276.179932 241.031143 15893.75 248.090652 2367.600098 251.101242 2212.379883 254.100708 2949.639893 255.094772 1806.619995 264.083069 1930.949951 264.109039 2856.600098 265.093018 2056.449951 265.116608 4496.330078 266.10022 5310.240234 282.118378 3928.350098 283.126282 2647.75 288.223511 1764.810059 293.111389 3160.179932 295.127319 2742.949951 306.300934 1679.910034 311.085541 6341.700195 311.122131 7563.819824 321.105835 13241.099609 339.116699 325214.0625 339.175995 27467.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016279948 PEPMASS=571.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-glutamate_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C30H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)31-24(29(37)38)20-22-27(34)32-25(30(39)40)21-23-28(35)36/h24-25H,2-23H2,1H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)(H,39,40)/p-3/t24-,25-/m0/s1 INCHIAUX=TVGXMWYHVKNPKE-DQEYMECFSA-K PUBMED=AP_210.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279948 SCANS=4593 76.508331 1678.400024 79.36499 1839.300049 82.082848 1675.619995 82.783028 2324.5 89.06086 1900.969971 92.54554 2936.649902 144.080917 37754.910156 145.084183 13013.719727 161.107666 5801.319824 250.170578 1849.199951 392.665375 2054.77002 423.337402 2738.709961 424.340332 12484.070312 455.313751 14124.820312 571.399475 10789.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016279950 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-glutamate (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@H](C)CC INCHI=InChI=1S/C31H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)33-29(25(3)5-2)30(37)32-26(31(38)39)23-24-28(35)36/h12-13,25-26,29H,4-11,14-24H2,1-3H3,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/p-2/b13-12-/t25-,26+,29-/m1/s1 INCHIAUX=CMJMVWXQQZFTDJ-WVCXYSPRSA-L PUBMED=AP_210.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279950 SCANS=4594 55.343929 1405.849976 75.399193 1777.540039 78.012733 1665.180054 79.133904 1743.73999 109.100861 2203.22998 117.331047 1802.449951 120.081284 15681.139648 120.998337 1803.23999 121.084312 5708.839844 129.138687 2985.879883 132.101593 4182.180176 157.09996 2587.649902 159.117065 2540.959961 160.120605 2298.330078 166.086594 14137.509766 167.090057 2845.629883 173.132309 2240.649902 221.885376 1858.599976 221.95784 1901.160034 223.1483 3083.870117 224.152512 2426.570068 241.157242 2544.689941 351.268738 6524.919922 352.271118 6498.22998 385.297394 2270.159912 408.419159 3564.189941 478.475006 2121.469971 479.491791 3145.550049 482.364746 11209.94043 500.372589 3241.669922 512.653564 2091.330078 517.350159 7503.140137 553.578552 2499.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016279952 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C31H56N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)32-26(30(36)37)22-23-29(35)33-27(31(38)39)24-25(2)3/h11-12,25-27H,4-10,13-24H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/p-1/b12-11-/t26-,27-/m0/s1 INCHIAUX=VEWFOPCKBFXIRJ-UAGPDWHCSA-M PUBMED=AP_210.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279952 SCANS=4595 55.343929 1405.849976 75.399193 1777.540039 78.012733 1665.180054 79.133904 1743.73999 109.100861 2203.22998 117.331047 1802.449951 120.081284 15681.139648 120.998337 1803.23999 121.084312 5708.839844 129.138687 2985.879883 132.101593 4182.180176 157.09996 2587.649902 159.117065 2540.959961 160.120605 2298.330078 166.086594 14137.509766 167.090057 2845.629883 173.132309 2240.649902 221.885376 1858.599976 221.95784 1901.160034 223.1483 3083.870117 224.152512 2426.570068 241.157242 2544.689941 351.268738 6524.919922 352.271118 6498.22998 385.297394 2270.159912 408.419159 3564.189941 478.475006 2121.469971 479.491791 3145.550049 482.364746 11209.94043 500.372589 3241.669922 512.653564 2091.330078 517.350159 7503.140137 553.578552 2499.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016279954 PEPMASS=516.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-methionine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(31)29-23(20-22-35-2)26(32)30-24(27(33)34)18-16-17-21-28/h23-24H,3-22,28H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=QBUXNGQQUBPVFH-ZEQRLZLVSA-N PUBMED=AP_210.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279954 SCANS=4596 65.761482 2082.959961 68.050323 6080.890137 72.016678 1769.180054 74.131393 2424.040039 79.055511 2529.560059 81.070663 2300.169922 82.816597 1772.76001 83.060959 8260.990234 84.012932 1708.650024 92.55336 3009.689941 93.070442 4094.419922 95.060982 220562.78125 95.086113 5218.02002 105.070251 7905.830078 107.085983 12200.320312 109.101669 1981.199951 112.087387 303321.78125 114.789703 1887.209961 119.085854 9462.160156 121.101562 6653.040039 123.081207 2755.590088 130.777328 1948.660034 131.085861 4628.950195 133.101089 8243.730469 135.116852 5150.370117 138.06604 2829.23999 143.085526 4186.129883 145.101532 8729.230469 146.321182 1848.73999 147.11705 7134.759766 149.132202 4324.740234 150.103073 6586.680176 157.101471 5497.75 159.116852 8860.80957 161.132645 6267.569824 166.097626 3142.969971 169.1017 2902.629883 171.117218 8570.150391 173.132446 7072.27002 175.112045 3453.469971 177.127548 3071.709961 181.101242 2633.909912 183.116669 3164.899902 185.132645 3268.050049 187.147186 2621.070068 189.127121 2650.310059 194.128403 11370.0 195.118301 3352.850098 197.132874 6170.009766 199.147385 3751.610107 209.132584 2263.679932 211.14798 3012.570068 212.155975 2220.360107 213.164658 5958.620117 223.148438 6172.640137 225.163406 3683.429932 227.180817 5686.370117 234.160248 2598.100098 239.178879 3703.909912 241.159805 5854.129883 243.174454 3944.070068 257.190063 2648.860107 270.77948 2815.620117 286.192505 3185.889893 288.205872 4357.660156 302.223511 4581.0 307.244385 2441.560059 308.055328 2452.649902 309.222626 2263.560059 333.25827 8807.200195 351.269531 12076.509766 430.152954 2127.919922 444.336975 19307.810547 462.348114 149646.03125 480.358765 169140.359375 498.36911 276725.15625 516.379883 305914.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016279956 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_210.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279956 SCANS=4597 52.609631 1233.910034 59.480839 1561.48999 67.987534 1415.390015 69.070633 9682.429688 70.150223 1210.560059 71.616119 1749.72998 84.045242 5567.779785 86.097107 310758.09375 112.039307 2013.949951 112.730553 1353.199951 132.102097 333187.09375 140.034271 10846.240234 154.709274 1451.819946 158.044678 21222.009766 168.485641 1629.060059 170.878876 1579.930054 218.093277 2607.419922 303.754364 1451.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016279958 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)17-11(8-22)13(19)16-7-5-4-6-10(15)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=DEGDTIXBPGARQF-HJUGMNLHSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279958 SCANS=4598 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016279960 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_210.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279960 SCANS=4599 57.13023 1468.790039 59.161869 1443.25 65.039551 1785.079956 66.387947 1584.050049 84.081497 8897.980469 84.728233 1734.079956 86.097076 11864.969727 91.05481 46899.320312 92.547478 3882.949951 95.049797 23997.460938 103.05481 2668.530029 107.049911 4591.819824 109.065292 3748.110107 116.719887 1799.640015 118.065849 1703.699951 119.049492 103805.070312 121.065262 4342.700195 123.04435 167656.046875 129.139145 1985.569946 130.086411 2448.840088 132.102234 3230.679932 136.075851 528207.8125 147.044205 89075.257812 147.112854 1991.72998 158.027771 2216.040039 165.054764 444775.03125 172.076065 7748.22998 175.052856 2267.659912 182.081314 439397.9375 186.022278 2325.909912 187.086487 2164.540039 188.037109 4666.459961 200.070724 2769.209961 204.032303 5962.669922 217.095764 2525.75 232.02774 2267.070068 289.122101 8149.470215 299.104675 4118.209961 317.115784 24846.679688 346.175873 6609.22998 359.28656 1939.160034 363.201324 8117.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016279962 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)19-14(10-13-8-6-5-7-9-13)16(21)18-12(3)17(22)23/h4-9,12,14H,10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=BWCIXNQCDRFZPB-LMXVOCTKSA-N PUBMED=AP_210.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279962 SCANS=4600 52.742001 1129.170044 58.995171 1257.619995 61.915169 1321.810059 63.579151 1260.869995 65.671432 1386.25 65.847992 1217.800049 66.907516 1250.180054 70.428017 1442.400024 84.081497 11435.290039 86.097137 25262.289062 91.054962 5684.680176 93.070267 9992.070312 95.049606 3260.110107 98.09697 21636.800781 103.054832 8090.529785 103.123482 16541.439453 112.112831 1860.550049 115.123009 3000.639893 120.058434 1614.660034 121.065132 340110.25 123.044434 4458.330078 134.858093 1559.5 136.075836 9084.019531 138.091446 89734.5625 138.284866 1565.869995 147.044617 2468.669922 148.829651 1518.550049 160.075775 11039.379883 165.054993 11295.410156 172.075668 18828.210938 174.091766 4780.390137 180.820007 1477.410034 182.081161 8549.049805 188.072174 2198.969971 189.102371 7922.439941 200.07074 12728.719727 201.102005 1882.209961 206.070129 1825.160034 217.0961 7214.740234 224.080673 1669.060059 229.327789 1437.089966 234.747833 1492.790039 273.3526 1563.160034 285.16098 3435.409912 301.203583 2462.810059 302.186218 34756.730469 319.153931 5770.72998 319.213196 23831.810547 322.964478 1782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016279964 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)17-11(9-22)13(19)16-8-5-4-6-10(15)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SSGSFJDQBHXOFZ-QWRGUYRKSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279964 SCANS=4601 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016279966 PEPMASS=598.423 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-leucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H55N3O5/c1-4-5-6-13-18-28(39)19-14-11-9-7-8-10-12-15-22-33(40)37-31(23-26(2)3)34(41)38-32(35(42)43)24-27-25-36-30-21-17-16-20-29(27)30/h11,14,16-17,20-21,25-26,28,31-32,36,39H,4-10,12-13,15,18-19,22-24H2,1-3H3,(H,37,40)(H,38,41)(H,42,43)/b14-11-/t28-,31+,32+/m1/s1 INCHIAUX=YIZXQXUFHGTBFT-ATVQJEEPSA-N PUBMED=AP_210.mzML:scan:2870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279966 SCANS=4602 50.058022 1624.660034 58.909401 1711.73999 59.946178 2016.359985 61.98391 1558.400024 65.12207 2040.280029 68.050163 2680.810059 81.070648 2907.389893 83.061096 4322.410156 92.545776 4269.97998 93.484299 1915.01001 95.060966 113197.851562 95.085899 2833.209961 98.706703 1926.280029 105.070374 3596.290039 107.086067 3991.350098 112.087341 147196.421875 118.514793 2139.030029 119.086128 4457.080078 121.101509 4618.009766 133.101456 2592.23999 145.101624 5410.709961 147.116959 2856.340088 150.10289 2750.77002 157.101547 5711.620117 158.195084 1883.569946 161.132874 4936.899902 171.118118 4091.0 171.571716 2172.389893 173.132462 8517.929688 175.111359 2040.02002 177.126648 2332.52002 183.117294 4033.280029 194.12915 4984.0 199.148346 3848.040039 206.073502 1971.329956 213.164215 2354.47998 223.149109 2686.02002 225.163681 4666.029785 227.178986 2889.669922 241.158646 3761.709961 243.173981 3245.600098 288.209839 2087.719971 333.256439 5121.220215 338.108337 2158.22998 351.26889 6497.620117 444.336945 13553.610352 462.347656 91829.4375 480.357758 14908.509766 498.369476 3290.570068 562.399536 55006.121094 580.410828 112602.1875 598.421448 85929.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016279968 PEPMASS=603.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-isoleucine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C36H62N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(40)38-34(29(3)5-2)35(41)37-32(36(42)43)28-30-24-26-31(39)27-25-30/h24-27,29,32,34,39H,4-23,28H2,1-3H3,(H,37,41)(H,38,40)(H,42,43)/t29-,32-,34-/m0/s1 INCHIAUX=UJJDKISBIXMYOU-NMUBOZGASA-N PUBMED=AP_210.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279968 SCANS=4603 50.249039 1527.52002 57.954842 1881.439941 60.346668 1785.719971 71.08625 7555.700195 79.054916 2015.119995 79.86657 1787.390015 81.070511 4334.02002 86.097008 7498.910156 88.11274 50766.589844 93.070427 5326.279785 95.085968 7487.209961 105.070374 9468.660156 107.085861 7079.5 109.101242 3318.860107 118.727028 2294.98999 119.086113 10494.849609 121.101219 5683.959961 131.08551 6214.660156 133.101151 10732.009766 135.117065 4553.850098 142.122803 3203.179932 143.085922 4585.950195 145.101227 8726.009766 147.117157 9917.790039 149.132355 5217.450195 157.101761 9996.150391 159.116852 12049.849609 161.132492 8070.279785 163.148026 2885.679932 170.153915 44513.539062 171.117126 12341.799805 173.132401 23672.769531 175.149277 2549.060059 177.127594 4616.240234 181.100601 3354.5 183.116058 3012.110107 184.170013 4241.439941 185.131958 7900.060059 187.148346 3936.199951 196.168991 2886.620117 197.132782 5385.120117 199.148071 13147.80957 201.164276 4680.350098 209.131241 2780.399902 210.184937 5021.399902 213.163742 16357.400391 215.143692 2385.98999 215.180679 3130.709961 223.147385 10445.620117 224.200897 5998.319824 225.163651 4124.439941 226.216721 3630.790039 227.179596 16585.109375 236.200989 3993.800049 241.158386 11804.580078 241.194778 6678.649902 255.209961 5316.899902 262.216919 2651.120117 264.231873 5613.240234 278.246307 3323.850098 302.24646 3048.699951 307.245605 2489.949951 309.257599 4009.360107 328.263031 21205.320312 330.279266 5324.839844 333.255554 9908.990234 351.267609 24489.949219 384.325043 3604.360107 438.373016 244223.828125 456.381195 9299.959961 550.427368 11460.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016279970 PEPMASS=603.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-tyrosine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C36H62N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(40)37-32(28-30-24-26-31(39)27-25-30)35(41)38-34(36(42)43)29(3)5-2/h24-27,29,32,34,39H,4-23,28H2,1-3H3,(H,37,40)(H,38,41)(H,42,43)/t29-,32-,34-/m0/s1 INCHIAUX=GCDJXGHSMCBVBS-NMUBOZGASA-N PUBMED=AP_210.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279970 SCANS=4604 50.249039 1527.52002 57.954842 1881.439941 60.346668 1785.719971 71.08625 7555.700195 79.054916 2015.119995 79.86657 1787.390015 81.070511 4334.02002 86.097008 7498.910156 88.11274 50766.589844 93.070427 5326.279785 95.085968 7487.209961 105.070374 9468.660156 107.085861 7079.5 109.101242 3318.860107 118.727028 2294.98999 119.086113 10494.849609 121.101219 5683.959961 131.08551 6214.660156 133.101151 10732.009766 135.117065 4553.850098 142.122803 3203.179932 143.085922 4585.950195 145.101227 8726.009766 147.117157 9917.790039 149.132355 5217.450195 157.101761 9996.150391 159.116852 12049.849609 161.132492 8070.279785 163.148026 2885.679932 170.153915 44513.539062 171.117126 12341.799805 173.132401 23672.769531 175.149277 2549.060059 177.127594 4616.240234 181.100601 3354.5 183.116058 3012.110107 184.170013 4241.439941 185.131958 7900.060059 187.148346 3936.199951 196.168991 2886.620117 197.132782 5385.120117 199.148071 13147.80957 201.164276 4680.350098 209.131241 2780.399902 210.184937 5021.399902 213.163742 16357.400391 215.143692 2385.98999 215.180679 3130.709961 223.147385 10445.620117 224.200897 5998.319824 225.163651 4124.439941 226.216721 3630.790039 227.179596 16585.109375 236.200989 3993.800049 241.158386 11804.580078 241.194778 6678.649902 255.209961 5316.899902 262.216919 2651.120117 264.231873 5613.240234 278.246307 3323.850098 302.24646 3048.699951 307.245605 2489.949951 309.257599 4009.360107 328.263031 21205.320312 330.279266 5324.839844 333.255554 9908.990234 351.267609 24489.949219 384.325043 3604.360107 438.373016 244223.828125 456.381195 9299.959961 550.427368 11460.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016279972 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_210.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279972 SCANS=4605 52.609631 1233.910034 59.480839 1561.48999 67.987534 1415.390015 69.070633 9682.429688 70.150223 1210.560059 71.616119 1749.72998 84.045242 5567.779785 86.097107 310758.09375 112.039307 2013.949951 112.730553 1353.199951 132.102097 333187.09375 140.034271 10846.240234 154.709274 1451.819946 158.044678 21222.009766 168.485641 1629.060059 170.878876 1579.930054 218.093277 2607.419922 303.754364 1451.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016279974 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_210.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279974 SCANS=4606 51.81675 1565.390015 52.448528 1739.859985 53.301571 1544.400024 57.13652 1671.890015 62.883381 1825.25 65.475021 1824.880005 77.039642 6000.419922 79.054703 11115.360352 91.054703 12670.570312 93.070602 21737.679688 95.049744 7306.870117 102.046753 2600.590088 103.054749 152046.4375 107.049629 41993.339844 114.299171 1708.050049 118.065666 2934.659912 119.073372 2714.820068 120.081123 2931608.25 131.049301 83898.171875 131.059402 3086.5 148.07579 3049.439941 149.059921 68526.046875 166.086349 1464537.75 183.555695 2107.689941 205.488312 2080.600098 209.84201 1866.829956 266.378174 1909.170044 314.171875 1963.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016279976 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_210.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279976 SCANS=4607 69.152496 1366.790039 76.629593 1287.0 120.081253 2816.51001 160.076019 8572.389648 177.255554 1550.810059 188.068268 120125.0 208.668793 1676.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016279977 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_210.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279977 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279977 SCANS=4608 54.824821 1119.73999 70.065971 123058.546875 70.938164 1367.709961 74.024452 2943.290039 75.845123 1348.969971 84.081108 1583.27002 89.159866 1456.040039 90.055511 6609.52002 91.058693 2257.060059 92.55349 2580.409912 112.112984 1608.959961 116.070999 544174.5625 122.027313 8056.879883 130.065384 1675.51001 130.134125 1328.530029 138.103653 1332.709961 142.435837 1329.930054 151.983597 5318.080078 172.042953 1576.069946 172.058975 1732.050049 217.382477 1617.75 END IONS BEGIN IONS TITLE=CCMSLIB00016279980 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-10(6-4-5-8-15)13(19)17-11(9-22)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=HTXHJGYFGKGZRY-HFCJNZDQSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279980 SCANS=4609 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016279982 PEPMASS=516.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-lysine_L-methionine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(31)29-23(18-16-17-21-28)26(32)30-24(27(33)34)20-22-35-2/h23-24H,3-22,28H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=YZBGGZIWPUCQGH-ZEQRLZLVSA-N PUBMED=AP_210.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279982 SCANS=4610 65.761482 2082.959961 68.050323 6080.890137 72.016678 1769.180054 74.131393 2424.040039 79.055511 2529.560059 81.070663 2300.169922 82.816597 1772.76001 83.060959 8260.990234 84.012932 1708.650024 92.55336 3009.689941 93.070442 4094.419922 95.060982 220562.78125 95.086113 5218.02002 105.070251 7905.830078 107.085983 12200.320312 109.101669 1981.199951 112.087387 303321.78125 114.789703 1887.209961 119.085854 9462.160156 121.101562 6653.040039 123.081207 2755.590088 130.777328 1948.660034 131.085861 4628.950195 133.101089 8243.730469 135.116852 5150.370117 138.06604 2829.23999 143.085526 4186.129883 145.101532 8729.230469 146.321182 1848.73999 147.11705 7134.759766 149.132202 4324.740234 150.103073 6586.680176 157.101471 5497.75 159.116852 8860.80957 161.132645 6267.569824 166.097626 3142.969971 169.1017 2902.629883 171.117218 8570.150391 173.132446 7072.27002 175.112045 3453.469971 177.127548 3071.709961 181.101242 2633.909912 183.116669 3164.899902 185.132645 3268.050049 187.147186 2621.070068 189.127121 2650.310059 194.128403 11370.0 195.118301 3352.850098 197.132874 6170.009766 199.147385 3751.610107 209.132584 2263.679932 211.14798 3012.570068 212.155975 2220.360107 213.164658 5958.620117 223.148438 6172.640137 225.163406 3683.429932 227.180817 5686.370117 234.160248 2598.100098 239.178879 3703.909912 241.159805 5854.129883 243.174454 3944.070068 257.190063 2648.860107 270.77948 2815.620117 286.192505 3185.889893 288.205872 4357.660156 302.223511 4581.0 307.244385 2441.560059 308.055328 2452.649902 309.222626 2263.560059 333.25827 8807.200195 351.269531 12076.509766 430.152954 2127.919922 444.336975 19307.810547 462.348114 149646.03125 480.358765 169140.359375 498.36911 276725.15625 516.379883 305914.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016279984 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_210.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279984 SCANS=4611 69.55899 1375.890015 74.006737 4029.47998 74.676033 1249.359985 81.964851 1271.48999 86.097099 9303.290039 91.054764 3198.689941 92.016853 1588.290039 95.050003 1460.469971 112.623306 1446.560059 113.834824 1307.75 119.049538 6442.879883 120.011589 8252.740234 121.0653 1405.390015 123.044212 9190.75 126.880707 1380.650024 131.994247 1952.22998 132.102051 6061.580078 136.075821 31484.560547 144.013748 6357.25 144.997513 2183.72998 147.044403 4673.200195 148.04277 3466.149902 164.001083 4821.910156 165.05481 27820.169922 168.184982 1403.310059 176.459259 1570.310059 177.999451 2610.27002 182.081421 29333.130859 192.032822 13996.139648 194.048431 3159.139893 221.310257 1293.459961 240.231796 4833.839844 268.263031 3728.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016279986 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_210.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279986 SCANS=4612 56.047661 3305.030029 56.050442 61121.519531 61.011581 31705.230469 74.024513 4280.319824 74.060867 8509.969727 84.045189 4686.27002 84.081467 3623.840088 85.029137 3249.879883 86.096916 2277.48999 87.026993 13274.269531 102.055496 53651.890625 104.05336 278918.75 105.001053 1696.290039 105.037773 1690.380005 112.11245 3285.76001 133.031952 322927.125 136.086838 1812.829956 139.038498 1851.410034 140.03447 3459.51001 150.058487 615774.0625 152.101624 18317.789062 158.045029 6841.919922 168.059296 6176.97998 186.069855 7696.240234 249.314819 1824.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016279988 PEPMASS=603.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-valine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C36H62N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(40)38-34(29(2)3)35(41)37-32(36(42)43)28-30-24-26-31(39)27-25-30/h24-27,29,32,34,39H,4-23,28H2,1-3H3,(H,37,41)(H,38,40)(H,42,43)/t32-,34-/m0/s1 INCHIAUX=OLQISFOOAVIAFB-TWJUONSBSA-N PUBMED=AP_210.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279988 SCANS=4613 50.249039 1527.52002 57.954842 1881.439941 60.346668 1785.719971 71.08625 7555.700195 79.054916 2015.119995 79.86657 1787.390015 81.070511 4334.02002 86.097008 7498.910156 88.11274 50766.589844 93.070427 5326.279785 95.085968 7487.209961 105.070374 9468.660156 107.085861 7079.5 109.101242 3318.860107 118.727028 2294.98999 119.086113 10494.849609 121.101219 5683.959961 131.08551 6214.660156 133.101151 10732.009766 135.117065 4553.850098 142.122803 3203.179932 143.085922 4585.950195 145.101227 8726.009766 147.117157 9917.790039 149.132355 5217.450195 157.101761 9996.150391 159.116852 12049.849609 161.132492 8070.279785 163.148026 2885.679932 170.153915 44513.539062 171.117126 12341.799805 173.132401 23672.769531 175.149277 2549.060059 177.127594 4616.240234 181.100601 3354.5 183.116058 3012.110107 184.170013 4241.439941 185.131958 7900.060059 187.148346 3936.199951 196.168991 2886.620117 197.132782 5385.120117 199.148071 13147.80957 201.164276 4680.350098 209.131241 2780.399902 210.184937 5021.399902 213.163742 16357.400391 215.143692 2385.98999 215.180679 3130.709961 223.147385 10445.620117 224.200897 5998.319824 225.163651 4124.439941 226.216721 3630.790039 227.179596 16585.109375 236.200989 3993.800049 241.158386 11804.580078 241.194778 6678.649902 255.209961 5316.899902 262.216919 2651.120117 264.231873 5613.240234 278.246307 3323.850098 302.24646 3048.699951 307.245605 2489.949951 309.257599 4009.360107 328.263031 21205.320312 330.279266 5324.839844 333.255554 9908.990234 351.267609 24489.949219 384.325043 3604.360107 438.373016 244223.828125 456.381195 9299.959961 550.427368 11460.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016279989 PEPMASS=571.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartic acid_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C30H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(33)31-25(23-28(36)37)29(38)32-24(30(39)40)21-22-27(34)35/h24-25H,2-23H2,1H3,(H,31,33)(H,32,38)(H,34,35)(H,36,37)(H,39,40)/p-2/t24-,25-/m0/s1 INCHIAUX=USQVSSVPYRPOQJ-DQEYMECFSA-L PUBMED=AP_210.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279989 SCANS=4614 76.508331 1678.400024 79.36499 1839.300049 82.082848 1675.619995 82.783028 2324.5 89.06086 1900.969971 92.54554 2936.649902 144.080917 37754.910156 145.084183 13013.719727 161.107666 5801.319824 250.170578 1849.199951 392.665375 2054.77002 423.337402 2738.709961 424.340332 12484.070312 455.313751 14124.820312 571.399475 10789.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016279991 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_210.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279991 SCANS=4615 52.332458 1140.800049 52.46653 1395.859985 66.148911 1311.569946 68.352043 1420.380005 69.494118 1391.02002 71.086258 6187.75 73.477058 1344.150024 74.752563 1582.719971 75.167259 1345.540039 76.077873 1294.170044 92.553284 1626.72998 95.060852 1974.900024 109.574997 1440.47998 120.011993 3891.639893 120.995392 3283.949951 122.027237 6759.870117 125.55957 1632.329956 130.065353 1688.27002 151.98317 11637.370117 153.998825 2482.899902 161.232758 1411.660034 168.102386 1772.589966 172.079605 2211.429932 177.998001 1893.640015 187.109222 1395.52002 193.085983 1696.079956 195.025833 2109.419922 209.082855 3086.800049 210.073959 1640.119995 211.086075 1881.800049 212.087601 1744.969971 218.08461 47391.179688 220.099045 4152.370117 223.098114 5183.450195 224.106995 10893.209961 225.089355 2370.889893 226.09259 6617.709961 227.118408 2105.52002 237.099091 5747.709961 238.105377 12866.700195 239.079041 1872.780029 240.083801 2276.179932 241.031143 15893.75 248.090652 2367.600098 251.101242 2212.379883 254.100708 2949.639893 255.094772 1806.619995 264.083069 1930.949951 264.109039 2856.600098 265.093018 2056.449951 265.116608 4496.330078 266.10022 5310.240234 282.118378 3928.350098 283.126282 2647.75 288.223511 1764.810059 293.111389 3160.179932 295.127319 2742.949951 306.300934 1679.910034 311.085541 6341.700195 311.122131 7563.819824 321.105835 13241.099609 339.116699 325214.0625 339.175995 27467.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016279993 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_210.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279993 SCANS=4616 56.047661 3305.030029 56.050442 61121.519531 61.011581 31705.230469 74.024513 4280.319824 74.060867 8509.969727 84.045189 4686.27002 84.081467 3623.840088 85.029137 3249.879883 86.096916 2277.48999 87.026993 13274.269531 102.055496 53651.890625 104.05336 278918.75 105.001053 1696.290039 105.037773 1690.380005 112.11245 3285.76001 133.031952 322927.125 136.086838 1812.829956 139.038498 1851.410034 140.03447 3459.51001 150.058487 615774.0625 152.101624 18317.789062 158.045029 6841.919922 168.059296 6176.97998 186.069855 7696.240234 249.314819 1824.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016279996 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBENHHHUKSESFB-ZZMAAMMKSA-N PUBMED=AP_210.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279996 SCANS=4617 55.055 2260.919922 57.070789 3227.48999 67.054871 2779.879883 69.070503 5485.379883 73.00737 2762.090088 80.747589 2518.389893 81.070396 9348.759766 82.862473 2589.580078 83.086189 3744.76001 85.029022 3999.169922 87.044662 8877.009766 89.060364 143509.21875 90.063522 20015.269531 91.690659 2963.580078 95.086159 7946.25 96.562477 2723.75 103.039413 28468.580078 105.055367 3262.469971 107.070633 8117.109863 109.10154 4683.959961 115.054573 5243.700195 117.070221 13941.290039 118.065483 4612.040039 121.101692 4300.410156 130.065247 11378.360352 130.086212 8268.230469 132.08078 12690.629883 132.24588 2956.879883 133.08606 132607.265625 134.089325 37294.671875 143.073563 15411.879883 143.083115 2969.790039 144.080841 1974425.75 145.065781 3120.409912 145.100571 2903.76001 155.060974 5984.450195 156.080841 5316.850098 159.091293 10426.349609 161.107285 218802.21875 172.075043 5594.060059 177.112076 36519.550781 178.115356 12099.240234 197.446487 3056.129883 220.60257 3102.600098 221.137939 4813.140137 239.149033 8053.430176 240.176346 3652.310059 245.226028 4521.560059 259.481934 2922.550049 280.263184 3932.040039 282.278961 3805.110107 283.175751 5094.430176 284.178497 3057.899902 302.032532 3642.919922 308.293854 4873.430176 313.468842 3849.379883 327.201904 26196.380859 328.204773 33433.960938 406.310791 33269.101562 408.325836 42828.660156 423.336578 101386.476562 425.352539 175268.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016279998 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_210.mzML:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016279998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016279998 SCANS=4618 51.07452 1328.77002 52.599201 1167.569946 77.323471 1412.52002 78.724243 1228.630005 79.264832 1453.939941 129.07019 2138.969971 130.065536 6650.649902 144.081635 6260.950195 145.065796 1536.47998 158.060074 37831.808594 170.060928 5326.22998 172.075714 38059.75 174.055206 14416.959961 186.092865 3585.949951 200.070587 51851.210938 200.108231 3861.409912 202.086578 1501.119995 216.066757 2525.669922 218.081848 3248.350098 244.06102 1907.560059 246.11322 4141.72998 262.07135 7982.950195 272.091827 3420.860107 279.109955 1923.969971 308.112091 8532.950195 325.117981 2081.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016280000 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_210.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280000 SCANS=4619 56.047661 3305.030029 56.050442 61121.519531 61.011581 31705.230469 74.024513 4280.319824 74.060867 8509.969727 84.045189 4686.27002 84.081467 3623.840088 85.029137 3249.879883 86.096916 2277.48999 87.026993 13274.269531 102.055496 53651.890625 104.05336 278918.75 105.001053 1696.290039 105.037773 1690.380005 112.11245 3285.76001 133.031952 322927.125 136.086838 1812.829956 139.038498 1851.410034 140.03447 3459.51001 150.058487 615774.0625 152.101624 18317.789062 158.045029 6841.919922 168.059296 6176.97998 186.069855 7696.240234 249.314819 1824.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016280001 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_210.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280001 SCANS=4620 52.609631 1233.910034 59.480839 1561.48999 67.987534 1415.390015 69.070633 9682.429688 70.150223 1210.560059 71.616119 1749.72998 84.045242 5567.779785 86.097107 310758.09375 112.039307 2013.949951 112.730553 1353.199951 132.102097 333187.09375 140.034271 10846.240234 154.709274 1451.819946 158.044678 21222.009766 168.485641 1629.060059 170.878876 1579.930054 218.093277 2607.419922 303.754364 1451.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016280004 PEPMASS=571.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-glutamate_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(33)31-24(21-22-27(34)35)29(38)32-25(30(39)40)23-28(36)37/h24-25H,2-23H2,1H3,(H,31,33)(H,32,38)(H,34,35)(H,36,37)(H,39,40)/p-1/t24-,25-/m0/s1 INCHIAUX=INAMESNEEJDTMP-DQEYMECFSA-M PUBMED=AP_210.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280004 SCANS=4621 76.508331 1678.400024 79.36499 1839.300049 82.082848 1675.619995 82.783028 2324.5 89.06086 1900.969971 92.54554 2936.649902 144.080917 37754.910156 145.084183 13013.719727 161.107666 5801.319824 250.170578 1849.199951 392.665375 2054.77002 423.337402 2738.709961 424.340332 12484.070312 455.313751 14124.820312 571.399475 10789.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016280006 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_210.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280006 SCANS=4622 69.55899 1375.890015 74.006737 4029.47998 74.676033 1249.359985 81.964851 1271.48999 86.097099 9303.290039 91.054764 3198.689941 92.016853 1588.290039 95.050003 1460.469971 112.623306 1446.560059 113.834824 1307.75 119.049538 6442.879883 120.011589 8252.740234 121.0653 1405.390015 123.044212 9190.75 126.880707 1380.650024 131.994247 1952.22998 132.102051 6061.580078 136.075821 31484.560547 144.013748 6357.25 144.997513 2183.72998 147.044403 4673.200195 148.04277 3466.149902 164.001083 4821.910156 165.05481 27820.169922 168.184982 1403.310059 176.459259 1570.310059 177.999451 2610.27002 182.081421 29333.130859 192.032822 13996.139648 194.048431 3159.139893 221.310257 1293.459961 240.231796 4833.839844 268.263031 3728.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016280008 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)17-11(8-22)13(19)16-10(14(20)21)6-4-5-7-15/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=IKVJXINJKOHERQ-HJUGMNLHSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280008 SCANS=4623 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016280010 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_210.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280010 SCANS=4624 56.047661 3305.030029 56.050442 61121.519531 61.011581 31705.230469 74.024513 4280.319824 74.060867 8509.969727 84.045189 4686.27002 84.081467 3623.840088 85.029137 3249.879883 86.096916 2277.48999 87.026993 13274.269531 102.055496 53651.890625 104.05336 278918.75 105.001053 1696.290039 105.037773 1690.380005 112.11245 3285.76001 133.031952 322927.125 136.086838 1812.829956 139.038498 1851.410034 140.03447 3459.51001 150.058487 615774.0625 152.101624 18317.789062 158.045029 6841.919922 168.059296 6176.97998 186.069855 7696.240234 249.314819 1824.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016280012 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_210.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280012 SCANS=4625 69.55899 1375.890015 74.006737 4029.47998 74.676033 1249.359985 81.964851 1271.48999 86.097099 9303.290039 91.054764 3198.689941 92.016853 1588.290039 95.050003 1460.469971 112.623306 1446.560059 113.834824 1307.75 119.049538 6442.879883 120.011589 8252.740234 121.0653 1405.390015 123.044212 9190.75 126.880707 1380.650024 131.994247 1952.22998 132.102051 6061.580078 136.075821 31484.560547 144.013748 6357.25 144.997513 2183.72998 147.044403 4673.200195 148.04277 3466.149902 164.001083 4821.910156 165.05481 27820.169922 168.184982 1403.310059 176.459259 1570.310059 177.999451 2610.27002 182.081421 29333.130859 192.032822 13996.139648 194.048431 3159.139893 221.310257 1293.459961 240.231796 4833.839844 268.263031 3728.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016280014 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_210.mzML:scan:2284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280014 SCANS=4626 53.039459 1184.390015 56.19717 1030.839966 57.777969 1139.199951 72.061157 1173.569946 74.337463 1216.300049 76.426689 1602.22998 77.804916 1285.640015 86.09742 2219.850098 91.055054 4254.399902 92.554573 1447.660034 93.070663 11240.509766 95.050011 2268.580078 100.557922 1621.430054 103.05481 7616.709961 103.738327 1240.709961 121.065102 182910.515625 129.326736 1626.109985 135.081497 1408.619995 146.060593 2915.090088 149.096161 10703.070312 164.070633 79729.84375 165.055603 3839.439941 174.06134 1391.280029 184.169907 2110.649902 192.10257 6314.890137 193.086075 23185.779297 198.186066 3770.209961 201.196198 9032.629883 208.06012 14086.379883 226.069 1385.329956 236.091705 141664.25 282.133057 2712.060059 299.269714 3730.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016280016 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_210.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280016 SCANS=4627 56.047661 3305.030029 56.050442 61121.519531 61.011581 31705.230469 74.024513 4280.319824 74.060867 8509.969727 84.045189 4686.27002 84.081467 3623.840088 85.029137 3249.879883 86.096916 2277.48999 87.026993 13274.269531 102.055496 53651.890625 104.05336 278918.75 105.001053 1696.290039 105.037773 1690.380005 112.11245 3285.76001 133.031952 322927.125 136.086838 1812.829956 139.038498 1851.410034 140.03447 3459.51001 150.058487 615774.0625 152.101624 18317.789062 158.045029 6841.919922 168.059296 6176.97998 186.069855 7696.240234 249.314819 1824.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016280018 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_210.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280018 SCANS=4628 51.81675 1565.390015 52.448528 1739.859985 53.301571 1544.400024 57.13652 1671.890015 62.883381 1825.25 65.475021 1824.880005 77.039642 6000.419922 79.054703 11115.360352 91.054703 12670.570312 93.070602 21737.679688 95.049744 7306.870117 102.046753 2600.590088 103.054749 152046.4375 107.049629 41993.339844 114.299171 1708.050049 118.065666 2934.659912 119.073372 2714.820068 120.081123 2931608.25 131.049301 83898.171875 131.059402 3086.5 148.07579 3049.439941 149.059921 68526.046875 166.086349 1464537.75 183.555695 2107.689941 205.488312 2080.600098 209.84201 1866.829956 266.378174 1909.170044 314.171875 1963.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016280020 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_210.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280020 SCANS=4629 69.152496 1366.790039 76.629593 1287.0 120.081253 2816.51001 160.076019 8572.389648 177.255554 1550.810059 188.068268 120125.0 208.668793 1676.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016280022 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_210.mzML:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280022 SCANS=4630 51.07452 1328.77002 52.599201 1167.569946 77.323471 1412.52002 78.724243 1228.630005 79.264832 1453.939941 129.07019 2138.969971 130.065536 6650.649902 144.081635 6260.950195 145.065796 1536.47998 158.060074 37831.808594 170.060928 5326.22998 172.075714 38059.75 174.055206 14416.959961 186.092865 3585.949951 200.070587 51851.210938 200.108231 3861.409912 202.086578 1501.119995 216.066757 2525.669922 218.081848 3248.350098 244.06102 1907.560059 246.11322 4141.72998 262.07135 7982.950195 272.091827 3420.860107 279.109955 1923.969971 308.112091 8532.950195 325.117981 2081.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016280024 PEPMASS=516.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_D-methionine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(31)30-24(20-22-35-2)26(32)29-21-17-16-18-23(28)27(33)34/h23-24H,3-22,28H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)/t23-,24+/m0/s1 INCHIAUX=PVIUSUVEPCBBAU-BJKOFHAPSA-N PUBMED=AP_210.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280024 SCANS=4631 65.761482 2082.959961 68.050323 6080.890137 72.016678 1769.180054 74.131393 2424.040039 79.055511 2529.560059 81.070663 2300.169922 82.816597 1772.76001 83.060959 8260.990234 84.012932 1708.650024 92.55336 3009.689941 93.070442 4094.419922 95.060982 220562.78125 95.086113 5218.02002 105.070251 7905.830078 107.085983 12200.320312 109.101669 1981.199951 112.087387 303321.78125 114.789703 1887.209961 119.085854 9462.160156 121.101562 6653.040039 123.081207 2755.590088 130.777328 1948.660034 131.085861 4628.950195 133.101089 8243.730469 135.116852 5150.370117 138.06604 2829.23999 143.085526 4186.129883 145.101532 8729.230469 146.321182 1848.73999 147.11705 7134.759766 149.132202 4324.740234 150.103073 6586.680176 157.101471 5497.75 159.116852 8860.80957 161.132645 6267.569824 166.097626 3142.969971 169.1017 2902.629883 171.117218 8570.150391 173.132446 7072.27002 175.112045 3453.469971 177.127548 3071.709961 181.101242 2633.909912 183.116669 3164.899902 185.132645 3268.050049 187.147186 2621.070068 189.127121 2650.310059 194.128403 11370.0 195.118301 3352.850098 197.132874 6170.009766 199.147385 3751.610107 209.132584 2263.679932 211.14798 3012.570068 212.155975 2220.360107 213.164658 5958.620117 223.148438 6172.640137 225.163406 3683.429932 227.180817 5686.370117 234.160248 2598.100098 239.178879 3703.909912 241.159805 5854.129883 243.174454 3944.070068 257.190063 2648.860107 270.77948 2815.620117 286.192505 3185.889893 288.205872 4357.660156 302.223511 4581.0 307.244385 2441.560059 308.055328 2452.649902 309.222626 2263.560059 333.25827 8807.200195 351.269531 12076.509766 430.152954 2127.919922 444.336975 19307.810547 462.348114 149646.03125 480.358765 169140.359375 498.36911 276725.15625 516.379883 305914.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016280025 PEPMASS=603.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-alanine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C36H62N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34(40)37-30(2)35(41)38-33(36(42)43)29-31-25-27-32(39)28-26-31/h25-28,30,33,39H,3-24,29H2,1-2H3,(H,37,40)(H,38,41)(H,42,43)/t30-,33-/m0/s1 INCHIAUX=UNFGTPQWMJDJDI-DITALETJSA-N PUBMED=AP_210.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280025 SCANS=4632 50.249039 1527.52002 57.954842 1881.439941 60.346668 1785.719971 71.08625 7555.700195 79.054916 2015.119995 79.86657 1787.390015 81.070511 4334.02002 86.097008 7498.910156 88.11274 50766.589844 93.070427 5326.279785 95.085968 7487.209961 105.070374 9468.660156 107.085861 7079.5 109.101242 3318.860107 118.727028 2294.98999 119.086113 10494.849609 121.101219 5683.959961 131.08551 6214.660156 133.101151 10732.009766 135.117065 4553.850098 142.122803 3203.179932 143.085922 4585.950195 145.101227 8726.009766 147.117157 9917.790039 149.132355 5217.450195 157.101761 9996.150391 159.116852 12049.849609 161.132492 8070.279785 163.148026 2885.679932 170.153915 44513.539062 171.117126 12341.799805 173.132401 23672.769531 175.149277 2549.060059 177.127594 4616.240234 181.100601 3354.5 183.116058 3012.110107 184.170013 4241.439941 185.131958 7900.060059 187.148346 3936.199951 196.168991 2886.620117 197.132782 5385.120117 199.148071 13147.80957 201.164276 4680.350098 209.131241 2780.399902 210.184937 5021.399902 213.163742 16357.400391 215.143692 2385.98999 215.180679 3130.709961 223.147385 10445.620117 224.200897 5998.319824 225.163651 4124.439941 226.216721 3630.790039 227.179596 16585.109375 236.200989 3993.800049 241.158386 11804.580078 241.194778 6678.649902 255.209961 5316.899902 262.216919 2651.120117 264.231873 5613.240234 278.246307 3323.850098 302.24646 3048.699951 307.245605 2489.949951 309.257599 4009.360107 328.263031 21205.320312 330.279266 5324.839844 333.255554 9908.990234 351.267609 24489.949219 384.325043 3604.360107 438.373016 244223.828125 456.381195 9299.959961 550.427368 11460.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016280027 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_210.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280027 SCANS=4633 69.55899 1375.890015 74.006737 4029.47998 74.676033 1249.359985 81.964851 1271.48999 86.097099 9303.290039 91.054764 3198.689941 92.016853 1588.290039 95.050003 1460.469971 112.623306 1446.560059 113.834824 1307.75 119.049538 6442.879883 120.011589 8252.740234 121.0653 1405.390015 123.044212 9190.75 126.880707 1380.650024 131.994247 1952.22998 132.102051 6061.580078 136.075821 31484.560547 144.013748 6357.25 144.997513 2183.72998 147.044403 4673.200195 148.04277 3466.149902 164.001083 4821.910156 165.05481 27820.169922 168.184982 1403.310059 176.459259 1570.310059 177.999451 2610.27002 182.081421 29333.130859 192.032822 13996.139648 194.048431 3159.139893 221.310257 1293.459961 240.231796 4833.839844 268.263031 3728.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016280030 PEPMASS=328.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tryptophan_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)20-14(17(24)19-10-16(22)23)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1 INCHIAUX=OCGMFNCAVUGKLQ-AWEZNQCLSA-N PUBMED=AP_210.mzML:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280030 SCANS=4634 59.95364 1405.75 81.265137 1486.22998 81.685944 1309.27002 95.061432 1800.349976 102.261436 1306.25 105.82341 1312.660034 130.065353 3804.340088 144.080795 2211.439941 157.075974 20393.560547 160.075439 5788.200195 185.071014 24830.410156 187.086426 3378.669922 213.065613 16118.910156 221.107864 1937.130005 222.080383 2503.52002 224.095078 2140.419922 225.10202 19970.669922 233.094421 2400.030029 236.093948 2925.449951 237.102661 24165.560547 238.10672 6918.709961 239.107605 7953.799805 248.093658 3303.0 248.118073 32431.050781 249.102463 16259.299805 250.095993 3246.22998 254.128387 17401.710938 264.113464 4077.780029 265.12323 9239.55957 266.128815 58252.199219 267.125336 2146.350098 268.132355 1672.160034 280.143951 6349.189941 281.148071 4498.27002 282.150726 26344.720703 292.1073 2649.370117 310.117645 88791.59375 316.829254 1749.140015 324.596771 1663.109985 328.127533 34216.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016280032 PEPMASS=516.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-cysteine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(31)29-24(22-35)26(32)30-23(27(33)34)19-17-18-21-28/h23-24,35H,2-22,28H2,1H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=YAJVTMVZCYLIRC-ZEQRLZLVSA-N PUBMED=AP_210.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280032 SCANS=4635 65.761482 2082.959961 68.050323 6080.890137 72.016678 1769.180054 74.131393 2424.040039 79.055511 2529.560059 81.070663 2300.169922 82.816597 1772.76001 83.060959 8260.990234 84.012932 1708.650024 92.55336 3009.689941 93.070442 4094.419922 95.060982 220562.78125 95.086113 5218.02002 105.070251 7905.830078 107.085983 12200.320312 109.101669 1981.199951 112.087387 303321.78125 114.789703 1887.209961 119.085854 9462.160156 121.101562 6653.040039 123.081207 2755.590088 130.777328 1948.660034 131.085861 4628.950195 133.101089 8243.730469 135.116852 5150.370117 138.06604 2829.23999 143.085526 4186.129883 145.101532 8729.230469 146.321182 1848.73999 147.11705 7134.759766 149.132202 4324.740234 150.103073 6586.680176 157.101471 5497.75 159.116852 8860.80957 161.132645 6267.569824 166.097626 3142.969971 169.1017 2902.629883 171.117218 8570.150391 173.132446 7072.27002 175.112045 3453.469971 177.127548 3071.709961 181.101242 2633.909912 183.116669 3164.899902 185.132645 3268.050049 187.147186 2621.070068 189.127121 2650.310059 194.128403 11370.0 195.118301 3352.850098 197.132874 6170.009766 199.147385 3751.610107 209.132584 2263.679932 211.14798 3012.570068 212.155975 2220.360107 213.164658 5958.620117 223.148438 6172.640137 225.163406 3683.429932 227.180817 5686.370117 234.160248 2598.100098 239.178879 3703.909912 241.159805 5854.129883 243.174454 3944.070068 257.190063 2648.860107 270.77948 2815.620117 286.192505 3185.889893 288.205872 4357.660156 302.223511 4581.0 307.244385 2441.560059 308.055328 2452.649902 309.222626 2263.560059 333.25827 8807.200195 351.269531 12076.509766 430.152954 2127.919922 444.336975 19307.810547 462.348114 149646.03125 480.358765 169140.359375 498.36911 276725.15625 516.379883 305914.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016280033 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_210.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280033 SCANS=4636 54.824821 1119.73999 70.065971 123058.546875 70.938164 1367.709961 74.024452 2943.290039 75.845123 1348.969971 84.081108 1583.27002 89.159866 1456.040039 90.055511 6609.52002 91.058693 2257.060059 92.55349 2580.409912 112.112984 1608.959961 116.070999 544174.5625 122.027313 8056.879883 130.065384 1675.51001 130.134125 1328.530029 138.103653 1332.709961 142.435837 1329.930054 151.983597 5318.080078 172.042953 1576.069946 172.058975 1732.050049 217.382477 1617.75 END IONS BEGIN IONS TITLE=CCMSLIB00016280035 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)16-7-5-4-6-10(15)13(19)17-11(8-22)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=IGRRNBSIDXGNHR-HJUGMNLHSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280035 SCANS=4637 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016280038 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_210.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280038 SCANS=4638 52.332458 1140.800049 52.46653 1395.859985 66.148911 1311.569946 68.352043 1420.380005 69.494118 1391.02002 71.086258 6187.75 73.477058 1344.150024 74.752563 1582.719971 75.167259 1345.540039 76.077873 1294.170044 92.553284 1626.72998 95.060852 1974.900024 109.574997 1440.47998 120.011993 3891.639893 120.995392 3283.949951 122.027237 6759.870117 125.55957 1632.329956 130.065353 1688.27002 151.98317 11637.370117 153.998825 2482.899902 161.232758 1411.660034 168.102386 1772.589966 172.079605 2211.429932 177.998001 1893.640015 187.109222 1395.52002 193.085983 1696.079956 195.025833 2109.419922 209.082855 3086.800049 210.073959 1640.119995 211.086075 1881.800049 212.087601 1744.969971 218.08461 47391.179688 220.099045 4152.370117 223.098114 5183.450195 224.106995 10893.209961 225.089355 2370.889893 226.09259 6617.709961 227.118408 2105.52002 237.099091 5747.709961 238.105377 12866.700195 239.079041 1872.780029 240.083801 2276.179932 241.031143 15893.75 248.090652 2367.600098 251.101242 2212.379883 254.100708 2949.639893 255.094772 1806.619995 264.083069 1930.949951 264.109039 2856.600098 265.093018 2056.449951 265.116608 4496.330078 266.10022 5310.240234 282.118378 3928.350098 283.126282 2647.75 288.223511 1764.810059 293.111389 3160.179932 295.127319 2742.949951 306.300934 1679.910034 311.085541 6341.700195 311.122131 7563.819824 321.105835 13241.099609 339.116699 325214.0625 339.175995 27467.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016280040 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=KVCJAWKJKITKFL-JSGCOSHPSA-N PUBMED=AP_210.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280040 SCANS=4639 52.742001 1129.170044 58.995171 1257.619995 61.915169 1321.810059 63.579151 1260.869995 65.671432 1386.25 65.847992 1217.800049 66.907516 1250.180054 70.428017 1442.400024 84.081497 11435.290039 86.097137 25262.289062 91.054962 5684.680176 93.070267 9992.070312 95.049606 3260.110107 98.09697 21636.800781 103.054832 8090.529785 103.123482 16541.439453 112.112831 1860.550049 115.123009 3000.639893 120.058434 1614.660034 121.065132 340110.25 123.044434 4458.330078 134.858093 1559.5 136.075836 9084.019531 138.091446 89734.5625 138.284866 1565.869995 147.044617 2468.669922 148.829651 1518.550049 160.075775 11039.379883 165.054993 11295.410156 172.075668 18828.210938 174.091766 4780.390137 180.820007 1477.410034 182.081161 8549.049805 188.072174 2198.969971 189.102371 7922.439941 200.07074 12728.719727 201.102005 1882.209961 206.070129 1825.160034 217.0961 7214.740234 224.080673 1669.060059 229.327789 1437.089966 234.747833 1492.790039 273.3526 1563.160034 285.16098 3435.409912 301.203583 2462.810059 302.186218 34756.730469 319.153931 5770.72998 319.213196 23831.810547 322.964478 1782.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280042 PEPMASS=603.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_D-isoleucine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C36H62N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(40)38-34(29(3)5-2)35(41)37-32(36(42)43)28-30-24-26-31(39)27-25-30/h24-27,29,32,34,39H,4-23,28H2,1-3H3,(H,37,41)(H,38,40)(H,42,43)/t29-,32+,34-/m1/s1 INCHIAUX=UJJDKISBIXMYOU-ASHYOJHUSA-N PUBMED=AP_210.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280042 SCANS=4640 50.249039 1527.52002 57.954842 1881.439941 60.346668 1785.719971 71.08625 7555.700195 79.054916 2015.119995 79.86657 1787.390015 81.070511 4334.02002 86.097008 7498.910156 88.11274 50766.589844 93.070427 5326.279785 95.085968 7487.209961 105.070374 9468.660156 107.085861 7079.5 109.101242 3318.860107 118.727028 2294.98999 119.086113 10494.849609 121.101219 5683.959961 131.08551 6214.660156 133.101151 10732.009766 135.117065 4553.850098 142.122803 3203.179932 143.085922 4585.950195 145.101227 8726.009766 147.117157 9917.790039 149.132355 5217.450195 157.101761 9996.150391 159.116852 12049.849609 161.132492 8070.279785 163.148026 2885.679932 170.153915 44513.539062 171.117126 12341.799805 173.132401 23672.769531 175.149277 2549.060059 177.127594 4616.240234 181.100601 3354.5 183.116058 3012.110107 184.170013 4241.439941 185.131958 7900.060059 187.148346 3936.199951 196.168991 2886.620117 197.132782 5385.120117 199.148071 13147.80957 201.164276 4680.350098 209.131241 2780.399902 210.184937 5021.399902 213.163742 16357.400391 215.143692 2385.98999 215.180679 3130.709961 223.147385 10445.620117 224.200897 5998.319824 225.163651 4124.439941 226.216721 3630.790039 227.179596 16585.109375 236.200989 3993.800049 241.158386 11804.580078 241.194778 6678.649902 255.209961 5316.899902 262.216919 2651.120117 264.231873 5613.240234 278.246307 3323.850098 302.24646 3048.699951 307.245605 2489.949951 309.257599 4009.360107 328.263031 21205.320312 330.279266 5324.839844 333.255554 9908.990234 351.267609 24489.949219 384.325043 3604.360107 438.373016 244223.828125 456.381195 9299.959961 550.427368 11460.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016280043 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_210.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280043 SCANS=4641 51.81675 1565.390015 52.448528 1739.859985 53.301571 1544.400024 57.13652 1671.890015 62.883381 1825.25 65.475021 1824.880005 77.039642 6000.419922 79.054703 11115.360352 91.054703 12670.570312 93.070602 21737.679688 95.049744 7306.870117 102.046753 2600.590088 103.054749 152046.4375 107.049629 41993.339844 114.299171 1708.050049 118.065666 2934.659912 119.073372 2714.820068 120.081123 2931608.25 131.049301 83898.171875 131.059402 3086.5 148.07579 3049.439941 149.059921 68526.046875 166.086349 1464537.75 183.555695 2107.689941 205.488312 2080.600098 209.84201 1866.829956 266.378174 1909.170044 314.171875 1963.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016280045 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_210.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280045 SCANS=4642 69.152496 1366.790039 76.629593 1287.0 120.081253 2816.51001 160.076019 8572.389648 177.255554 1550.810059 188.068268 120125.0 208.668793 1676.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016280048 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)16-10(6-4-5-7-15)13(19)17-11(8-22)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=WUENITPRODFERQ-HJUGMNLHSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280048 SCANS=4643 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016280050 PEPMASS=571.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartic acid_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)O INCHI=InChI=1S/C30H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(33)32-25(30(39)40)23-27(34)31-24(29(37)38)21-22-28(35)36/h24-25H,2-23H2,1H3,(H,31,34)(H,32,33)(H,35,36)(H,37,38)(H,39,40)/p-2/t24-,25-/m0/s1 INCHIAUX=DBWJXVGHWJDJDB-DQEYMECFSA-L PUBMED=AP_210.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280050 SCANS=4644 76.508331 1678.400024 79.36499 1839.300049 82.082848 1675.619995 82.783028 2324.5 89.06086 1900.969971 92.54554 2936.649902 144.080917 37754.910156 145.084183 13013.719727 161.107666 5801.319824 250.170578 1849.199951 392.665375 2054.77002 423.337402 2738.709961 424.340332 12484.070312 455.313751 14124.820312 571.399475 10789.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016280052 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_210.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280052 SCANS=4645 52.609631 1233.910034 59.480839 1561.48999 67.987534 1415.390015 69.070633 9682.429688 70.150223 1210.560059 71.616119 1749.72998 84.045242 5567.779785 86.097107 310758.09375 112.039307 2013.949951 112.730553 1353.199951 132.102097 333187.09375 140.034271 10846.240234 154.709274 1451.819946 158.044678 21222.009766 168.485641 1629.060059 170.878876 1579.930054 218.093277 2607.419922 303.754364 1451.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016280054 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_210.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280054 SCANS=4646 69.55899 1375.890015 74.006737 4029.47998 74.676033 1249.359985 81.964851 1271.48999 86.097099 9303.290039 91.054764 3198.689941 92.016853 1588.290039 95.050003 1460.469971 112.623306 1446.560059 113.834824 1307.75 119.049538 6442.879883 120.011589 8252.740234 121.0653 1405.390015 123.044212 9190.75 126.880707 1380.650024 131.994247 1952.22998 132.102051 6061.580078 136.075821 31484.560547 144.013748 6357.25 144.997513 2183.72998 147.044403 4673.200195 148.04277 3466.149902 164.001083 4821.910156 165.05481 27820.169922 168.184982 1403.310059 176.459259 1570.310059 177.999451 2610.27002 182.081421 29333.130859 192.032822 13996.139648 194.048431 3159.139893 221.310257 1293.459961 240.231796 4833.839844 268.263031 3728.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016280056 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_210.mzML:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280056 SCANS=4647 65.039413 5652.299805 71.04995 16001.929688 89.039253 27084.960938 92.050049 8622.070312 95.060997 5918.620117 98.060707 25649.070312 99.044609 118624.34375 112.087334 6641.890137 116.049927 37424.25 116.071083 61043.691406 118.065689 33727.839844 131.036758 7653.709961 132.044724 8349.519531 134.060349 28338.179688 144.044556 494488.8125 149.047195 11913.339844 162.054947 89415.460938 188.034317 2205186.75 197.878281 4120.060059 206.044525 10297.419922 216.065613 1574516.875 229.058899 6205.779785 234.076126 374411.6875 349.154755 4302.879883 349.243927 14521.25 349.310699 7779.029785 END IONS BEGIN IONS TITLE=CCMSLIB00016280058 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_210.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280058 SCANS=4648 58.522751 1169.98999 62.99398 1231.530029 69.318977 1120.869995 70.880173 1395.369995 73.679443 1142.290039 84.081543 5774.919922 86.097198 1475.589966 88.434387 1613.73999 91.054817 23967.279297 95.049789 14172.219727 95.060654 2213.620117 107.049141 1935.089966 116.966461 9518.629883 119.049507 61416.859375 121.065147 4651.290039 123.044319 95996.65625 136.07579 272620.8125 137.988861 2082.0 139.982361 4098.189941 141.997864 2455.149902 144.065414 6237.109863 147.044159 39041.171875 153.99823 3963.820068 155.279556 1705.180054 165.054703 214635.265625 169.99292 2131.929932 172.008316 124031.648438 173.987747 4055.469971 181.992279 2351.52002 182.081284 166642.625 186.023987 2491.76001 186.99559 3348.129883 200.003387 114689.679688 223.019714 2923.030029 227.051102 3318.300049 232.708298 1550.869995 237.123306 16851.839844 255.045044 5573.399902 255.13353 7635.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016280060 PEPMASS=571.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartate_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C30H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(33)31-25(23-28(36)37)29(38)32-24(30(39)40)21-22-27(34)35/h24-25H,2-23H2,1H3,(H,31,33)(H,32,38)(H,34,35)(H,36,37)(H,39,40)/p-3/t24-,25-/m0/s1 INCHIAUX=USQVSSVPYRPOQJ-DQEYMECFSA-K PUBMED=AP_210.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280060 SCANS=4649 76.508331 1678.400024 79.36499 1839.300049 82.082848 1675.619995 82.783028 2324.5 89.06086 1900.969971 92.54554 2936.649902 144.080917 37754.910156 145.084183 13013.719727 161.107666 5801.319824 250.170578 1849.199951 392.665375 2054.77002 423.337402 2738.709961 424.340332 12484.070312 455.313751 14124.820312 571.399475 10789.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016280062 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_210.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280062 SCANS=4650 54.824821 1119.73999 70.065971 123058.546875 70.938164 1367.709961 74.024452 2943.290039 75.845123 1348.969971 84.081108 1583.27002 89.159866 1456.040039 90.055511 6609.52002 91.058693 2257.060059 92.55349 2580.409912 112.112984 1608.959961 116.070999 544174.5625 122.027313 8056.879883 130.065384 1675.51001 130.134125 1328.530029 138.103653 1332.709961 142.435837 1329.930054 151.983597 5318.080078 172.042953 1576.069946 172.058975 1732.050049 217.382477 1617.75 END IONS BEGIN IONS TITLE=CCMSLIB00016280064 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_210.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280064 SCANS=4651 57.13023 1468.790039 59.161869 1443.25 65.039551 1785.079956 66.387947 1584.050049 84.081497 8897.980469 84.728233 1734.079956 86.097076 11864.969727 91.05481 46899.320312 92.547478 3882.949951 95.049797 23997.460938 103.05481 2668.530029 107.049911 4591.819824 109.065292 3748.110107 116.719887 1799.640015 118.065849 1703.699951 119.049492 103805.070312 121.065262 4342.700195 123.04435 167656.046875 129.139145 1985.569946 130.086411 2448.840088 132.102234 3230.679932 136.075851 528207.8125 147.044205 89075.257812 147.112854 1991.72998 158.027771 2216.040039 165.054764 444775.03125 172.076065 7748.22998 175.052856 2267.659912 182.081314 439397.9375 186.022278 2325.909912 187.086487 2164.540039 188.037109 4666.459961 200.070724 2769.209961 204.032303 5962.669922 217.095764 2525.75 232.02774 2267.070068 289.122101 8149.470215 299.104675 4118.209961 317.115784 24846.679688 346.175873 6609.22998 359.28656 1939.160034 363.201324 8117.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280066 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-glutamate (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C31H56N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)32-27(24-25(2)3)30(37)33-26(31(38)39)22-23-29(35)36/h11-12,25-27H,4-10,13-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/p-2/b12-11-/t26-,27-/m0/s1 INCHIAUX=FFPIMJQSWIDMPY-UAGPDWHCSA-L PUBMED=AP_210.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280066 SCANS=4652 55.343929 1405.849976 75.399193 1777.540039 78.012733 1665.180054 79.133904 1743.73999 109.100861 2203.22998 117.331047 1802.449951 120.081284 15681.139648 120.998337 1803.23999 121.084312 5708.839844 129.138687 2985.879883 132.101593 4182.180176 157.09996 2587.649902 159.117065 2540.959961 160.120605 2298.330078 166.086594 14137.509766 167.090057 2845.629883 173.132309 2240.649902 221.885376 1858.599976 221.95784 1901.160034 223.1483 3083.870117 224.152512 2426.570068 241.157242 2544.689941 351.268738 6524.919922 352.271118 6498.22998 385.297394 2270.159912 408.419159 3564.189941 478.475006 2121.469971 479.491791 3145.550049 482.364746 11209.94043 500.372589 3241.669922 512.653564 2091.330078 517.350159 7503.140137 553.578552 2499.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016280068 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_210.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280068 SCANS=4653 52.332458 1140.800049 52.46653 1395.859985 66.148911 1311.569946 68.352043 1420.380005 69.494118 1391.02002 71.086258 6187.75 73.477058 1344.150024 74.752563 1582.719971 75.167259 1345.540039 76.077873 1294.170044 92.553284 1626.72998 95.060852 1974.900024 109.574997 1440.47998 120.011993 3891.639893 120.995392 3283.949951 122.027237 6759.870117 125.55957 1632.329956 130.065353 1688.27002 151.98317 11637.370117 153.998825 2482.899902 161.232758 1411.660034 168.102386 1772.589966 172.079605 2211.429932 177.998001 1893.640015 187.109222 1395.52002 193.085983 1696.079956 195.025833 2109.419922 209.082855 3086.800049 210.073959 1640.119995 211.086075 1881.800049 212.087601 1744.969971 218.08461 47391.179688 220.099045 4152.370117 223.098114 5183.450195 224.106995 10893.209961 225.089355 2370.889893 226.09259 6617.709961 227.118408 2105.52002 237.099091 5747.709961 238.105377 12866.700195 239.079041 1872.780029 240.083801 2276.179932 241.031143 15893.75 248.090652 2367.600098 251.101242 2212.379883 254.100708 2949.639893 255.094772 1806.619995 264.083069 1930.949951 264.109039 2856.600098 265.093018 2056.449951 265.116608 4496.330078 266.10022 5310.240234 282.118378 3928.350098 283.126282 2647.75 288.223511 1764.810059 293.111389 3160.179932 295.127319 2742.949951 306.300934 1679.910034 311.085541 6341.700195 311.122131 7563.819824 321.105835 13241.099609 339.116699 325214.0625 339.175995 27467.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016280070 PEPMASS=603.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-tyrosine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C36H62N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(40)37-32(28-30-23-25-31(39)26-24-30)35(41)38-33(36(42)43)27-29(2)3/h23-26,29,32-33,39H,4-22,27-28H2,1-3H3,(H,37,40)(H,38,41)(H,42,43)/t32-,33-/m0/s1 INCHIAUX=KXCGIRZOBAIATN-LQJZCPKCSA-N PUBMED=AP_210.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280070 SCANS=4654 50.249039 1527.52002 57.954842 1881.439941 60.346668 1785.719971 71.08625 7555.700195 79.054916 2015.119995 79.86657 1787.390015 81.070511 4334.02002 86.097008 7498.910156 88.11274 50766.589844 93.070427 5326.279785 95.085968 7487.209961 105.070374 9468.660156 107.085861 7079.5 109.101242 3318.860107 118.727028 2294.98999 119.086113 10494.849609 121.101219 5683.959961 131.08551 6214.660156 133.101151 10732.009766 135.117065 4553.850098 142.122803 3203.179932 143.085922 4585.950195 145.101227 8726.009766 147.117157 9917.790039 149.132355 5217.450195 157.101761 9996.150391 159.116852 12049.849609 161.132492 8070.279785 163.148026 2885.679932 170.153915 44513.539062 171.117126 12341.799805 173.132401 23672.769531 175.149277 2549.060059 177.127594 4616.240234 181.100601 3354.5 183.116058 3012.110107 184.170013 4241.439941 185.131958 7900.060059 187.148346 3936.199951 196.168991 2886.620117 197.132782 5385.120117 199.148071 13147.80957 201.164276 4680.350098 209.131241 2780.399902 210.184937 5021.399902 213.163742 16357.400391 215.143692 2385.98999 215.180679 3130.709961 223.147385 10445.620117 224.200897 5998.319824 225.163651 4124.439941 226.216721 3630.790039 227.179596 16585.109375 236.200989 3993.800049 241.158386 11804.580078 241.194778 6678.649902 255.209961 5316.899902 262.216919 2651.120117 264.231873 5613.240234 278.246307 3323.850098 302.24646 3048.699951 307.245605 2489.949951 309.257599 4009.360107 328.263031 21205.320312 330.279266 5324.839844 333.255554 9908.990234 351.267609 24489.949219 384.325043 3604.360107 438.373016 244223.828125 456.381195 9299.959961 550.427368 11460.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016280072 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_210.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280072 SCANS=4655 54.824821 1119.73999 70.065971 123058.546875 70.938164 1367.709961 74.024452 2943.290039 75.845123 1348.969971 84.081108 1583.27002 89.159866 1456.040039 90.055511 6609.52002 91.058693 2257.060059 92.55349 2580.409912 112.112984 1608.959961 116.070999 544174.5625 122.027313 8056.879883 130.065384 1675.51001 130.134125 1328.530029 138.103653 1332.709961 142.435837 1329.930054 151.983597 5318.080078 172.042953 1576.069946 172.058975 1732.050049 217.382477 1617.75 END IONS BEGIN IONS TITLE=CCMSLIB00016280074 PEPMASS=516.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-lysine_L-methionine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(31)29-21-17-16-18-23(28)26(32)30-24(27(33)34)20-22-35-2/h23-24H,3-22,28H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=YDHOSPRYGRTMAE-ZEQRLZLVSA-N PUBMED=AP_210.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280074 SCANS=4656 65.761482 2082.959961 68.050323 6080.890137 72.016678 1769.180054 74.131393 2424.040039 79.055511 2529.560059 81.070663 2300.169922 82.816597 1772.76001 83.060959 8260.990234 84.012932 1708.650024 92.55336 3009.689941 93.070442 4094.419922 95.060982 220562.78125 95.086113 5218.02002 105.070251 7905.830078 107.085983 12200.320312 109.101669 1981.199951 112.087387 303321.78125 114.789703 1887.209961 119.085854 9462.160156 121.101562 6653.040039 123.081207 2755.590088 130.777328 1948.660034 131.085861 4628.950195 133.101089 8243.730469 135.116852 5150.370117 138.06604 2829.23999 143.085526 4186.129883 145.101532 8729.230469 146.321182 1848.73999 147.11705 7134.759766 149.132202 4324.740234 150.103073 6586.680176 157.101471 5497.75 159.116852 8860.80957 161.132645 6267.569824 166.097626 3142.969971 169.1017 2902.629883 171.117218 8570.150391 173.132446 7072.27002 175.112045 3453.469971 177.127548 3071.709961 181.101242 2633.909912 183.116669 3164.899902 185.132645 3268.050049 187.147186 2621.070068 189.127121 2650.310059 194.128403 11370.0 195.118301 3352.850098 197.132874 6170.009766 199.147385 3751.610107 209.132584 2263.679932 211.14798 3012.570068 212.155975 2220.360107 213.164658 5958.620117 223.148438 6172.640137 225.163406 3683.429932 227.180817 5686.370117 234.160248 2598.100098 239.178879 3703.909912 241.159805 5854.129883 243.174454 3944.070068 257.190063 2648.860107 270.77948 2815.620117 286.192505 3185.889893 288.205872 4357.660156 302.223511 4581.0 307.244385 2441.560059 308.055328 2452.649902 309.222626 2263.560059 333.25827 8807.200195 351.269531 12076.509766 430.152954 2127.919922 444.336975 19307.810547 462.348114 149646.03125 480.358765 169140.359375 498.36911 276725.15625 516.379883 305914.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016280077 PEPMASS=532.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-threonine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-17-25(34)27(35)32-26(20(2)33)28(36)31-24(29(37)38)18-21-19-30-23-16-14-13-15-22(21)23/h13-16,19-20,24-26,30,33-34H,3-12,17-18H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/t20-,24+,25?,26+/m1/s1 INCHIAUX=VOTMYFJGEAXFOE-RYCUWDEASA-N PUBMED=AP_210.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280077 SCANS=4657 51.90781 1592.23999 58.06596 4560.859863 66.257103 1938.160034 70.429718 1657.880005 72.081467 4011.050049 73.096611 1706.199951 79.982513 1765.209961 84.081459 33013.191406 110.096748 3694.52002 112.112457 130534.828125 113.071053 4174.430176 118.065727 2316.120117 124.644562 2298.320068 129.138779 158307.796875 130.065536 2503.030029 135.859009 1946.51001 144.044464 40046.890625 144.054871 3171.310059 144.080826 82026.546875 153.102432 3421.350098 155.117859 38504.410156 157.076141 3301.850098 199.050156 33258.25 200.118179 3241.399902 201.102158 43352.410156 212.36972 1865.569946 224.880264 2103.429932 226.097153 2347.47998 227.081467 40153.121094 229.202118 9146.629883 236.781631 2026.540039 244.108612 2491.350098 272.174835 10699.519531 283.498535 1986.219971 298.155273 10777.719727 307.15802 2249.659912 330.125 3837.409912 346.259766 2692.409912 369.172821 3454.51001 387.181213 6764.790039 398.462677 2167.449951 440.241394 6440.290039 458.255096 74141.1875 532.338928 38630.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016280079 PEPMASS=516.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-cysteine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C27H53N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(31)29-21-18-17-19-23(28)26(32)30-24(22-35)27(33)34/h23-24,35H,2-22,28H2,1H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24-/m0/s1 INCHIAUX=MZNFKBHIAFKMHJ-ZEQRLZLVSA-N PUBMED=AP_210.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280079 SCANS=4658 65.761482 2082.959961 68.050323 6080.890137 72.016678 1769.180054 74.131393 2424.040039 79.055511 2529.560059 81.070663 2300.169922 82.816597 1772.76001 83.060959 8260.990234 84.012932 1708.650024 92.55336 3009.689941 93.070442 4094.419922 95.060982 220562.78125 95.086113 5218.02002 105.070251 7905.830078 107.085983 12200.320312 109.101669 1981.199951 112.087387 303321.78125 114.789703 1887.209961 119.085854 9462.160156 121.101562 6653.040039 123.081207 2755.590088 130.777328 1948.660034 131.085861 4628.950195 133.101089 8243.730469 135.116852 5150.370117 138.06604 2829.23999 143.085526 4186.129883 145.101532 8729.230469 146.321182 1848.73999 147.11705 7134.759766 149.132202 4324.740234 150.103073 6586.680176 157.101471 5497.75 159.116852 8860.80957 161.132645 6267.569824 166.097626 3142.969971 169.1017 2902.629883 171.117218 8570.150391 173.132446 7072.27002 175.112045 3453.469971 177.127548 3071.709961 181.101242 2633.909912 183.116669 3164.899902 185.132645 3268.050049 187.147186 2621.070068 189.127121 2650.310059 194.128403 11370.0 195.118301 3352.850098 197.132874 6170.009766 199.147385 3751.610107 209.132584 2263.679932 211.14798 3012.570068 212.155975 2220.360107 213.164658 5958.620117 223.148438 6172.640137 225.163406 3683.429932 227.180817 5686.370117 234.160248 2598.100098 239.178879 3703.909912 241.159805 5854.129883 243.174454 3944.070068 257.190063 2648.860107 270.77948 2815.620117 286.192505 3185.889893 288.205872 4357.660156 302.223511 4581.0 307.244385 2441.560059 308.055328 2452.649902 309.222626 2263.560059 333.25827 8807.200195 351.269531 12076.509766 430.152954 2127.919922 444.336975 19307.810547 462.348114 149646.03125 480.358765 169140.359375 498.36911 276725.15625 516.379883 305914.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016280081 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-8-5-4-6-10(15)13(19)17-11(9-22)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=DEJYANIDOCQXRC-HFCJNZDQSA-N PUBMED=AP_210.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280081 SCANS=4659 50.925301 1191.199951 53.108009 1130.300049 55.055 3301.810059 66.34166 1361.27002 81.070587 1227.130005 95.028862 1382.75 99.764038 1271.599976 101.060043 4605.580078 126.209862 1337.76001 149.060318 1854.199951 155.452072 1744.530029 162.683594 1366.800049 187.417633 1342.72998 232.112015 69019.3125 245.022278 1766.050049 332.164398 93660.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016280083 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)[O-] INCHI=InChI=1S/C31H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)32-26(30(36)37)23-24-28(35)33-29(31(38)39)25(3)5-2/h12-13,25-26,29H,4-11,14-24H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/p-1/b13-12-/t25-,26-,29-/m0/s1 INCHIAUX=WQFGHXYXNNTEQY-ALEOJHDASA-M PUBMED=AP_210.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280083 SCANS=4660 55.343929 1405.849976 75.399193 1777.540039 78.012733 1665.180054 79.133904 1743.73999 109.100861 2203.22998 117.331047 1802.449951 120.081284 15681.139648 120.998337 1803.23999 121.084312 5708.839844 129.138687 2985.879883 132.101593 4182.180176 157.09996 2587.649902 159.117065 2540.959961 160.120605 2298.330078 166.086594 14137.509766 167.090057 2845.629883 173.132309 2240.649902 221.885376 1858.599976 221.95784 1901.160034 223.1483 3083.870117 224.152512 2426.570068 241.157242 2544.689941 351.268738 6524.919922 352.271118 6498.22998 385.297394 2270.159912 408.419159 3564.189941 478.475006 2121.469971 479.491791 3145.550049 482.364746 11209.94043 500.372589 3241.669922 512.653564 2091.330078 517.350159 7503.140137 553.578552 2499.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016280085 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_210.mzML:scan:2284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280085 SCANS=4661 53.039459 1184.390015 56.19717 1030.839966 57.777969 1139.199951 72.061157 1173.569946 74.337463 1216.300049 76.426689 1602.22998 77.804916 1285.640015 86.09742 2219.850098 91.055054 4254.399902 92.554573 1447.660034 93.070663 11240.509766 95.050011 2268.580078 100.557922 1621.430054 103.05481 7616.709961 103.738327 1240.709961 121.065102 182910.515625 129.326736 1626.109985 135.081497 1408.619995 146.060593 2915.090088 149.096161 10703.070312 164.070633 79729.84375 165.055603 3839.439941 174.06134 1391.280029 184.169907 2110.649902 192.10257 6314.890137 193.086075 23185.779297 198.186066 3770.209961 201.196198 9032.629883 208.06012 14086.379883 226.069 1385.329956 236.091705 141664.25 282.133057 2712.060059 299.269714 3730.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016280087 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_210.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280087 SCANS=4662 56.047661 3305.030029 56.050442 61121.519531 61.011581 31705.230469 74.024513 4280.319824 74.060867 8509.969727 84.045189 4686.27002 84.081467 3623.840088 85.029137 3249.879883 86.096916 2277.48999 87.026993 13274.269531 102.055496 53651.890625 104.05336 278918.75 105.001053 1696.290039 105.037773 1690.380005 112.11245 3285.76001 133.031952 322927.125 136.086838 1812.829956 139.038498 1851.410034 140.03447 3459.51001 150.058487 615774.0625 152.101624 18317.789062 158.045029 6841.919922 168.059296 6176.97998 186.069855 7696.240234 249.314819 1824.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016280089 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_210.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280089 SCANS=4663 52.609631 1233.910034 59.480839 1561.48999 67.987534 1415.390015 69.070633 9682.429688 70.150223 1210.560059 71.616119 1749.72998 84.045242 5567.779785 86.097107 310758.09375 112.039307 2013.949951 112.730553 1353.199951 132.102097 333187.09375 140.034271 10846.240234 154.709274 1451.819946 158.044678 21222.009766 168.485641 1629.060059 170.878876 1579.930054 218.093277 2607.419922 303.754364 1451.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016280091 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_221.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280091 SCANS=4664 52.196239 1171.099976 59.116119 1140.77002 66.10714 1098.569946 70.271561 1424.630005 74.060837 1332.959961 84.081299 2526.209961 91.054878 11485.530273 95.049828 7194.830078 103.054626 1981.650024 104.436028 1314.73999 105.350937 1576.359985 105.596802 1280.589966 116.966476 8273.969727 119.049377 32248.830078 123.044258 50309.050781 136.075745 153307.6875 137.98938 2285.199951 139.982376 2003.219971 141.997849 3798.689941 147.044052 23932.599609 153.998154 2669.129883 165.054642 133202.796875 169.992599 1855.119995 172.008316 121934.09375 173.988022 3659.570068 181.993073 2662.189941 182.081146 89605.609375 186.024872 2643.409912 186.995117 3724.580078 197.039902 2009.280029 200.003342 116001.101562 223.018051 1919.27002 227.051437 2614.600098 237.123093 8495.969727 255.045288 5470.439941 255.133804 1936.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280092 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280092 SCANS=4665 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280095 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280095 SCANS=4666 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280097 PEPMASS=369.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-14(9-25)16(22)19-13(17(23)24)8-11-3-5-12(20)6-4-11/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=JJCBTSSLLXDPDF-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280097 SCANS=4667 51.162281 1155.680054 55.731281 1367.089966 56.05032 2509.5 82.00338 1378.47998 88.603607 1788.050049 92.547958 2031.390015 93.070557 2076.600098 95.061058 2479.669922 103.054611 3602.649902 104.053146 8307.389648 105.070099 1558.079956 108.991364 1339.420044 112.087273 1914.420044 113.595451 1432.099976 115.443466 1511.810059 119.073021 3157.300049 120.081047 68484.773438 129.041504 1438.300049 133.03186 2681.219971 146.059967 8628.219727 148.112 24155.509766 150.058578 4970.5 164.069763 3667.26001 173.281982 1440.430054 184.107147 3532.929932 186.092346 3386.060059 192.101776 108698.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016280099 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_221.mzML:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280099 SCANS=4668 50.18721 1880.97998 55.167622 1866.079956 59.16613 1818.829956 63.301361 1831.660034 66.092781 1874.439941 69.070572 4017.060059 69.32235 2033.280029 72.045021 7876.560059 74.097198 12649.639648 100.076241 28356.630859 120.877113 2174.939941 128.106445 2568.320068 133.101685 2364.22998 142.122818 5309.319824 156.137894 4936.830078 165.083786 2447.780029 170.153488 3603.929932 184.169693 2721.370117 198.183655 2513.459961 268.939514 2769.679932 295.707245 2557.790039 336.325806 135559.71875 350.339966 4803.560059 523.039429 2460.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016280101 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)17-9-12(18)16-8-5-4-7-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=PUZGDSUUQOGHHM-DTIOYNMSSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280101 SCANS=4669 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280102 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_221.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280102 SCANS=4670 52.562599 1696.150024 58.24987 1636.199951 58.398949 1486.560059 64.954086 1681.23999 71.086342 125445.242188 71.089973 5834.77002 73.029213 10345.490234 74.00676 14667.780273 74.024399 29887.130859 74.99012 2208.800049 76.022011 5060.970215 78.984879 2039.52002 83.854652 1830.02002 88.039513 4785.709961 92.016472 6333.759766 97.064934 3689.409912 99.08091 48307.390625 99.325798 2196.959961 102.382294 2046.22998 102.984734 8865.429688 105.000633 2878.550049 116.106667 2096.149902 120.011673 76658.40625 120.995689 120133.882812 122.027283 128966.34375 124.11232 36824.808594 131.993469 5243.060059 136.972321 10376.219727 140.107162 2804.639893 145.019043 2557.01001 151.983536 181309.21875 153.999146 51584.269531 156.137848 4320.859863 168.101852 35378.171875 172.079056 45764.128906 177.999054 30894.570312 186.112152 23369.390625 195.025848 33958.589844 205.994751 2165.419922 218.084518 988162.25 220.100189 105175.710938 223.019699 4778.790039 226.092545 2049.22998 238.106888 2440.72998 241.030945 314004.71875 265.115753 2395.189941 293.09726 16971.880859 311.084503 2266.23999 311.120972 3000.899902 339.112915 79236.53125 339.18222 7800.390137 362.916046 2200.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016280104 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280104 SCANS=4671 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280108 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280108 SCANS=4672 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280110 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_221.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280110 SCANS=4673 50.264061 1207.469971 69.070587 1828.569946 84.044884 1437.810059 84.960449 1339.699951 86.097099 112738.382812 92.552757 2885.719971 132.102066 120706.34375 140.03418 4389.740234 158.044998 9871.259766 174.742661 1399.22998 232.220184 1325.790039 234.065079 2750.870117 251.787811 1310.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016280112 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(18-13(21)8-9(2)3)15(22)19-12(20)7-6-11(17)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,18,21)(H,23,24)(H,19,20,22)/t10-,11+,14-/m1/s1 INCHIAUX=GGCKLTSZRUXRKD-UHIISALHSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280112 SCANS=4674 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280114 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280114 SCANS=4675 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280116 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280116 SCANS=4676 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280118 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280118 SCANS=4677 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280121 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:2890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280121 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280121 SCANS=4678 51.884399 1297.27002 54.45863 1543.640015 60.169369 1314.48999 69.03421 1881.72998 69.6717 1265.26001 71.049957 2448.22998 85.201843 1485.459961 87.173309 1470.780029 89.039253 6156.080078 92.049698 2013.910034 95.061028 11433.669922 96.064194 3421.27002 98.060493 6212.330078 99.044571 19166.109375 112.087372 8951.44043 113.090698 2849.189941 116.04985 7072.830078 116.070877 12709.580078 118.065521 6208.560059 120.0811 2292.639893 134.060303 3462.219971 144.044525 86789.46875 149.047012 3058.909912 150.03833 1580.310059 151.096512 2841.5 152.974823 1570.22998 159.091782 2090.959961 162.054947 16686.619141 188.034271 402030.5 189.037445 3560.590088 203.61554 1856.609985 216.065536 276334.71875 234.076035 68828.023438 258.110931 8047.0 296.230438 1734.27002 349.245087 36266.339844 349.307343 18840.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016280123 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=ZLFGPDUQVVLHRX-WCABBAIRSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280123 SCANS=4679 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280125 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-10-13(19)16-9-6-5-7-11(15)14(20)21/h11H,2-10,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t11-/m0/s1 INCHIAUX=JMWPJJANXOWDEL-NSHDSACASA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280125 SCANS=4680 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280127 PEPMASS=635.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-glutamine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C34H52N4O6/c1-2-3-4-11-16-26(39)17-12-9-7-5-6-8-10-13-20-32(41)37-29(21-22-31(35)40)33(42)38-30(34(43)44)23-25-24-36-28-19-15-14-18-27(25)28/h9,12,14-15,18-19,24,26,29-30,36,39H,2-8,10-11,13,16-17,20-23H2,1H3,(H2,35,40)(H,37,41)(H,38,42)(H,43,44)/b12-9-/t26-,29+,30+/m1/s1 INCHIAUX=ZIJHQNAWOJUKPF-KSZNUPOMSA-N PUBMED=AP_221.mzML:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280127 SCANS=4681 55.51532 1753.170044 59.319248 1559.199951 65.16713 1703.839966 67.4244 1655.920044 115.812958 2039.579956 146.593475 2020.959961 205.098572 2122.219971 219.06778 2146.370117 226.952225 2251.800049 329.183472 76238.726562 642.343872 2305.389893 664.018372 2450.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016280129 PEPMASS=229.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O4/c1-3-4-5-8(13)11-6-9(14)12-7(2)10(15)16/h3,7H,1,4-6H2,2H3,(H,11,13)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=GPUATNOUHHHXHT-ZETCQYMHSA-N PUBMED=AP_221.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280129 SCANS=4682 54.224548 926.830017 57.501431 1119.300049 62.772968 969.880005 73.726013 1045.119995 75.448227 1219.089966 83.060768 1966.72998 85.076538 1979.839966 90.843826 1092.280029 91.094414 1279.47998 111.055771 8875.759766 112.039352 2363.600098 128.070892 1225.199951 129.065948 6891.25 131.026337 1252.609985 139.08638 3944.530029 141.433487 1251.02002 144.080688 4314.22998 155.081085 2170.429932 156.089172 2309.830078 157.097244 20234.060547 159.362122 1220.180054 183.076553 2070.25 184.170044 1407.290039 185.128784 1549.040039 229.119659 6035.080078 229.191437 1599.290039 229.22876 1931.579956 234.519211 1342.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280131 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-9-6-5-7-11(15)14(21)17-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m0/s1 INCHIAUX=MCXVFSKTAOLDCB-NSHDSACASA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280131 SCANS=4683 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280133 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280133 SCANS=4684 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280135 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280135 SCANS=4685 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280137 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_221.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280137 SCANS=4686 53.166409 1556.75 63.670139 1385.189941 66.421143 1791.109985 67.755951 1375.369995 77.039307 2209.300049 79.054878 5056.25 87.100616 1892.140015 90.844742 1970.359985 91.054962 5088.02002 92.547989 3437.659912 93.070427 9986.679688 95.049118 2508.540039 103.047707 3302.72998 103.054688 62671.519531 107.04953 19001.25 120.081093 1486782.375 131.040161 3506.51001 131.049286 44579.378906 149.059814 46841.519531 164.920227 1734.390015 166.086304 827285.3125 276.7258 2072.300049 284.533936 1739.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280138 PEPMASS=527.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JJNLWUWCAVJZCR-ZZMAAMMKSA-N PUBMED=AP_221.mzML:scan:3088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280138 SCANS=4687 50.274021 2106.860107 53.362942 1441.02002 55.85429 1591.119995 55.9744 1482.630005 56.050179 1715.819946 57.070648 1930.589966 58.545719 1560.939941 65.425049 1963.030029 69.421333 1814.349976 71.076477 1871.73999 71.086411 2135.159912 80.116898 1695.709961 81.070709 1743.410034 85.10141 1800.030029 86.09713 4296.029785 87.044548 5314.410156 89.060364 118624.976562 90.063766 20634.740234 90.295631 2018.030029 95.086166 3118.179932 100.112709 24197.269531 101.115822 3742.350098 107.07061 7955.649902 108.073471 1874.130005 113.070732 2184.77002 120.081413 3316.810059 130.086441 7197.009766 133.086044 121779.242188 134.089417 32653.820312 144.080811 25374.349609 151.096542 3871.899902 157.097031 3204.72998 160.076309 4375.629883 161.10733 3830.620117 176.015533 4347.209961 177.018753 2969.389893 177.112122 36034.960938 178.115402 13635.040039 185.092255 3269.47998 195.123001 2255.679932 198.50592 2015.97998 214.180222 8414.889648 215.183182 5709.790039 221.139511 2614.52002 237.518417 2251.110107 239.148407 6853.52002 240.152359 2174.949951 283.176056 5448.680176 284.178864 3904.879883 301.144012 2287.47998 327.200958 29930.109375 328.078644 1992.0 328.204132 30631.960938 333.071136 2099.060059 367.375 2134.280029 423.000793 2243.780029 423.335205 2678.389893 489.956757 2158.840088 527.460999 11222.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016280141 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-9(2)7-12(16(23)24)18-15(22)11(17)5-6-13(20)19-14(21)8-10(3)4/h9-12H,5-8,17H2,1-4H3,(H,18,22)(H,23,24)(H,19,20,21)/t11-,12-/m0/s1 INCHIAUX=JSPQZTAMOXRCTF-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280141 SCANS=4688 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280143 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280143 SCANS=4689 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280145 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280145 SCANS=4690 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280147 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280147 SCANS=4691 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280149 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)18-12(20)7-6-11(17)15(22)19-14(9(2)3)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t10?,11-,14-/m0/s1 INCHIAUX=LTNFOUZXUJYNON-UCOFZHQHSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280149 SCANS=4692 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280151 PEPMASS=527.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-cysteine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H54N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)30-25(24-36)28(33)31-23-20-21-26(31)29(34)35/h25-26,36H,2-24H2,1H3,(H,30,32)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=HVLUWSZRURLWGV-UIOOFZCWSA-N PUBMED=AP_221.mzML:scan:3088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280151 SCANS=4693 50.274021 2106.860107 53.362942 1441.02002 55.85429 1591.119995 55.9744 1482.630005 56.050179 1715.819946 57.070648 1930.589966 58.545719 1560.939941 65.425049 1963.030029 69.421333 1814.349976 71.076477 1871.73999 71.086411 2135.159912 80.116898 1695.709961 81.070709 1743.410034 85.10141 1800.030029 86.09713 4296.029785 87.044548 5314.410156 89.060364 118624.976562 90.063766 20634.740234 90.295631 2018.030029 95.086166 3118.179932 100.112709 24197.269531 101.115822 3742.350098 107.07061 7955.649902 108.073471 1874.130005 113.070732 2184.77002 120.081413 3316.810059 130.086441 7197.009766 133.086044 121779.242188 134.089417 32653.820312 144.080811 25374.349609 151.096542 3871.899902 157.097031 3204.72998 160.076309 4375.629883 161.10733 3830.620117 176.015533 4347.209961 177.018753 2969.389893 177.112122 36034.960938 178.115402 13635.040039 185.092255 3269.47998 195.123001 2255.679932 198.50592 2015.97998 214.180222 8414.889648 215.183182 5709.790039 221.139511 2614.52002 237.518417 2251.110107 239.148407 6853.52002 240.152359 2174.949951 283.176056 5448.680176 284.178864 3904.879883 301.144012 2287.47998 327.200958 29930.109375 328.078644 1992.0 328.204132 30631.960938 333.071136 2099.060059 367.375 2134.280029 423.000793 2243.780029 423.335205 2678.389893 489.956757 2158.840088 527.460999 11222.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016280154 PEPMASS=341.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=VJQPZZBQMWGXBM-STQMWFEESA-N PUBMED=AP_221.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280154 SCANS=4694 56.050461 7905.939941 61.011532 87475.367188 84.081558 2432.610107 90.977058 4988.970215 91.054749 4335.540039 93.070419 8518.759766 95.049538 2098.830078 100.039619 3309.389893 101.071312 2156.689941 102.941559 1366.930054 103.054672 5457.790039 104.053383 4864.540039 116.071007 8122.169922 121.065018 223768.546875 127.050217 7196.939941 128.070724 139072.8125 130.032181 3675.620117 138.091324 49875.839844 145.060226 2093.689941 146.081161 15331.129883 158.026688 6060.830078 173.091919 33524.441406 176.073959 223478.78125 191.893112 1521.670044 204.069092 2334.320068 204.956177 2363.929932 247.107513 9425.969727 264.591736 1490.189941 276.091278 1888.130005 293.117401 3229.389893 293.149506 55637.648438 295.110443 4035.800049 341.153168 2491.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016280156 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-14(21)18-11(2)15(22)19-12(16(23)24)9-10-13(17)20/h11-12H,3-10H2,1-2H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=YNMKOEFSOUGOQM-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280156 SCANS=4695 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280158 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280158 SCANS=4696 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280160 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280160 SCANS=4697 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280162 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280162 SCANS=4698 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280164 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280164 SCANS=4699 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280166 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_221.mzML:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280166 SCANS=4700 52.302429 1114.560059 55.055111 7509.52002 58.983101 1334.819946 68.923218 1297.819946 77.154549 1543.650024 83.045158 2502.139893 83.049843 29637.289062 85.679848 1280.339966 108.081161 1704.380005 120.995827 12695.75 122.027191 6307.430176 152.070511 2759.51001 156.047012 1668.670044 164.297272 1350.339966 168.098877 1625.290039 170.080734 2542.439941 177.99971 1863.180054 185.253738 1428.680054 195.025269 1706.410034 202.053146 80072.726562 204.069138 8362.820312 206.121201 1518.439941 238.098022 2713.580078 323.071014 1602.170044 323.189941 1621.160034 END IONS BEGIN IONS TITLE=CCMSLIB00016280168 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_221.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280168 SCANS=4701 52.196239 1171.099976 59.116119 1140.77002 66.10714 1098.569946 70.271561 1424.630005 74.060837 1332.959961 84.081299 2526.209961 91.054878 11485.530273 95.049828 7194.830078 103.054626 1981.650024 104.436028 1314.73999 105.350937 1576.359985 105.596802 1280.589966 116.966476 8273.969727 119.049377 32248.830078 123.044258 50309.050781 136.075745 153307.6875 137.98938 2285.199951 139.982376 2003.219971 141.997849 3798.689941 147.044052 23932.599609 153.998154 2669.129883 165.054642 133202.796875 169.992599 1855.119995 172.008316 121934.09375 173.988022 3659.570068 181.993073 2662.189941 182.081146 89605.609375 186.024872 2643.409912 186.995117 3724.580078 197.039902 2009.280029 200.003342 116001.101562 223.018051 1919.27002 227.051437 2614.600098 237.123093 8495.969727 255.045288 5470.439941 255.133804 1936.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280169 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280169 SCANS=4702 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280172 PEPMASS=403.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-histidine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H26N4O5/c1-12(2)7-18(26)23-16(9-14-10-21-11-22-14)19(27)24-17(20(28)29)8-13-3-5-15(25)6-4-13/h3-6,10-12,16-17,25H,7-9H2,1-2H3,(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t16-,17-/m0/s1 INCHIAUX=LJNKTONXGIRQMR-IRXDYDNUSA-N PUBMED=AP_221.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280172 SCANS=4703 54.213821 1431.76001 56.638519 1243.969971 83.06086 3870.340088 91.055023 1855.01001 93.070183 2391.719971 95.060921 50011.21875 103.054573 4745.419922 105.070282 1799.51001 112.087357 36003.121094 112.323593 1784.670044 116.588463 1563.819946 119.073334 7728.689941 120.081078 79652.328125 122.071533 10855.05957 123.091888 29847.449219 131.085571 3629.330078 138.066681 1841.219971 139.05069 2379.280029 140.118179 9631.429688 146.060547 7507.890137 148.111908 26304.050781 150.103333 1608.790039 155.081482 6596.850098 156.076767 8003.609863 164.069901 1893.459961 166.060791 1845.569946 167.081985 7746.77002 169.619568 1552.73999 184.108017 92281.226562 192.085495 1430.219971 192.101883 43162.148438 194.077484 2790.919922 194.093842 11846.139648 216.654938 1632.109985 217.272858 1605.589966 285.134552 11691.129883 312.321014 1652.699951 313.166107 5259.810059 331.176331 6291.0 357.154785 4078.52002 403.197266 41245.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016280174 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)19-13(20)8-11(17)15(22)18-12(16(23)24)7-9(2)3/h9-12H,5-8,17H2,1-4H3,(H,18,22)(H,23,24)(H,19,20,21)/t10?,11-,12-/m0/s1 INCHIAUX=LVSXYPAYXFMTAS-RAMGSTBQSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280174 SCANS=4704 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280176 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-14(21)18-11(9-13(17)20)15(22)19-12(16(23)24)8-10(2)3/h10-12H,4-9H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=UNQJBYWOPXHRNT-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280176 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280176 SCANS=4705 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280178 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)20-15(17(23)19-12(3)18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=DMCLXTNIFWWGSO-LBBQAWJBSA-N PUBMED=AP_221.mzML:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280178 SCANS=4706 65.113724 1321.0 67.514427 1412.0 75.663803 1412.780029 86.097168 14867.089844 103.054573 4899.390137 119.073402 4439.430176 120.081047 57644.640625 131.085938 3846.889893 132.101868 2178.560059 146.060379 8505.919922 148.112213 21339.960938 164.070648 3972.689941 192.101898 105459.023438 220.097427 2346.189941 262.560516 1484.300049 354.8703 1701.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016280180 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)20-15(17(23)19-12(3)18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=DMCLXTNIFWWGSO-LBBQAWJBSA-N PUBMED=AP_221.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280180 SCANS=4707 56.067551 1053.310059 56.74297 1323.550049 64.135063 1360.23999 72.044487 1224.180054 86.097031 4528.870117 103.054626 2429.580078 109.861687 1435.01001 119.073502 2161.429932 120.081062 30239.769531 131.0849 2343.26001 146.059998 6534.779785 148.112457 9892.80957 164.070496 4062.540039 192.102005 61078.730469 208.861603 2047.719971 213.522949 1572.699951 214.842102 1265.719971 220.096207 1963.640015 243.262512 1622.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016280182 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-aspartate_L-valine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H34N2O6/c1-4-5-6-7-8-9-10-11-12-16(23)21-15(13-17(24)25)19(26)22-18(14(2)3)20(27)28/h4,14-15,18H,1,5-13H2,2-3H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/p-1/t15-,18-/m0/s1 INCHIAUX=DDZDLIVDMPPQFM-YJBOKZPZSA-M PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280182 SCANS=4708 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280183 PEPMASS=229.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O4/c1-4-6(2)9(14)11-5-8(13)12-7(3)10(15)16/h4,7H,5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/b6-4+/t7-/m0/s1 INCHIAUX=NOBUNKRXTZZQEP-KNIZRNDPSA-N PUBMED=AP_221.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280183 SCANS=4709 54.224548 926.830017 57.501431 1119.300049 62.772968 969.880005 73.726013 1045.119995 75.448227 1219.089966 83.060768 1966.72998 85.076538 1979.839966 90.843826 1092.280029 91.094414 1279.47998 111.055771 8875.759766 112.039352 2363.600098 128.070892 1225.199951 129.065948 6891.25 131.026337 1252.609985 139.08638 3944.530029 141.433487 1251.02002 144.080688 4314.22998 155.081085 2170.429932 156.089172 2309.830078 157.097244 20234.060547 159.362122 1220.180054 183.076553 2070.25 184.170044 1407.290039 185.128784 1549.040039 229.119659 6035.080078 229.191437 1599.290039 229.22876 1931.579956 234.519211 1342.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280185 PEPMASS=388.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280185 SCANS=4710 52.542061 1209.550049 54.063419 1351.02002 69.630997 1345.23999 71.086212 2583.530029 72.081467 5092.689941 75.542648 1506.920044 89.060181 2755.51001 94.708389 1568.680054 95.060913 7060.560059 98.51223 1456.439941 99.0812 2067.570068 102.055229 3445.719971 112.086929 8695.030273 113.071404 8192.769531 116.158363 1457.5 127.086807 3125.879883 130.086411 3937.02002 133.086029 3054.139893 145.060883 2730.360107 155.117859 28533.939453 165.615311 1544.719971 170.154114 6965.009766 172.14505 1883.969971 173.092072 3576.929932 198.123734 55026.769531 227.138885 20835.550781 244.165543 21269.880859 319.185181 1612.859985 342.238525 25922.039062 370.285583 7582.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016280187 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280187 SCANS=4711 51.70409 1365.819946 56.59333 1417.579956 60.168121 1599.26001 60.22356 1555.290039 61.238129 1321.280029 66.405502 1414.199951 67.561638 1423.849976 69.759506 1260.630005 71.086273 6236.72998 72.448532 1502.01001 98.060783 1910.119995 99.081062 3009.52002 102.055992 1859.390015 106.115402 1435.47998 113.071281 12337.599609 126.093277 1453.52002 127.086288 1920.630005 127.130173 1771.640015 130.086472 3189.060059 133.086151 3791.98999 155.11824 15792.30957 156.138397 30018.580078 158.571152 1514.660034 198.12384 119795.703125 199.107498 4651.390137 227.139465 5126.430176 244.165024 13471.400391 273.181366 1656.150024 290.208862 2161.780029 293.172119 1690.890015 296.196289 8528.150391 342.239044 15953.629883 388.143951 4447.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016280190 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280190 SCANS=4712 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280192 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_221.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280192 SCANS=4713 53.166409 1556.75 63.670139 1385.189941 66.421143 1791.109985 67.755951 1375.369995 77.039307 2209.300049 79.054878 5056.25 87.100616 1892.140015 90.844742 1970.359985 91.054962 5088.02002 92.547989 3437.659912 93.070427 9986.679688 95.049118 2508.540039 103.047707 3302.72998 103.054688 62671.519531 107.04953 19001.25 120.081093 1486782.375 131.040161 3506.51001 131.049286 44579.378906 149.059814 46841.519531 164.920227 1734.390015 166.086304 827285.3125 276.7258 2072.300049 284.533936 1739.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280194 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-9-13(19)17-11(14(20)21)6-4-5-7-15/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=QGWPBINYJBBEGP-DTIOYNMSSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280194 SCANS=4714 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280196 PEPMASS=360.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)20-14(12-21)16(23)19-11-8-7-9-13(18)17(24)25/h13-14,21H,2-12,18H2,1H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=GWHXLGVSSRRJRO-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280196 SCANS=4715 69.070717 4623.5 73.579659 1425.099976 74.024292 5477.180176 77.200378 1438.849976 79.079041 1389.780029 86.097076 9746.610352 102.055496 22940.0 103.874992 1387.849976 112.076118 6170.02002 114.127991 2483.090088 121.065132 1960.73999 121.084473 3032.169922 129.102264 13864.179688 130.086288 17107.109375 157.097565 3242.51001 158.117584 140663.453125 172.106522 1522.849976 175.144043 36226.5 178.871399 1880.609985 186.112488 8694.740234 193.105438 1851.359985 194.108582 2515.709961 198.225311 1752.869995 252.193512 1502.650024 268.165253 7639.419922 314.206909 18461.570312 340.504852 1602.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016280198 PEPMASS=360.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)20-14(12-21)16(23)19-11-8-7-9-13(18)17(24)25/h13-14,21H,2-12,18H2,1H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=GWHXLGVSSRRJRO-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280198 SCANS=4716 55.70821 1312.150024 86.097038 3477.02002 102.055511 12904.179688 112.076477 1562.150024 114.128098 1400.819946 129.102356 9078.900391 157.097183 2207.429932 158.117523 58383.320312 158.130539 3015.429932 175.144348 9276.990234 186.112747 5158.200195 201.58075 1366.810059 247.01503 1489.569946 258.560913 1501.140015 266.69693 1342.069946 268.165558 5715.049805 314.207916 11696.370117 348.35379 1677.410034 380.951233 1528.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016280200 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_221.mzML:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280200 SCANS=4717 52.302429 1114.560059 55.055111 7509.52002 58.983101 1334.819946 68.923218 1297.819946 77.154549 1543.650024 83.045158 2502.139893 83.049843 29637.289062 85.679848 1280.339966 108.081161 1704.380005 120.995827 12695.75 122.027191 6307.430176 152.070511 2759.51001 156.047012 1668.670044 164.297272 1350.339966 168.098877 1625.290039 170.080734 2542.439941 177.99971 1863.180054 185.253738 1428.680054 195.025269 1706.410034 202.053146 80072.726562 204.069138 8362.820312 206.121201 1518.439941 238.098022 2713.580078 323.071014 1602.170044 323.189941 1621.160034 END IONS BEGIN IONS TITLE=CCMSLIB00016280202 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_221.mzML:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280202 SCANS=4718 51.121422 1237.540039 64.479233 1307.619995 79.675858 1212.349976 89.039124 2234.689941 116.049759 4020.26001 119.300659 1313.869995 128.95343 1810.0 134.060593 2257.540039 144.044479 37389.078125 149.047836 1838.699951 162.05452 4168.990234 188.034256 108748.539062 204.872681 1388.689941 211.08699 1415.569946 216.065582 35871.320312 254.820114 1314.709961 260.371979 1381.030029 298.968231 1822.5 304.508759 1472.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016280204 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-11(7-9(2)3)15(22)19-12(16(23)24)8-13(17)20/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,12-/m0/s1 INCHIAUX=JJCGJHGVMAYIND-RAMGSTBQSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280204 SCANS=4719 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280206 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-11(6-4-5-7-15)14(21)16-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=QHCZFHCOWUKHGU-DTIOYNMSSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280206 SCANS=4720 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280208 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280208 SCANS=4721 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280210 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280210 SCANS=4722 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280212 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280212 SCANS=4723 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280214 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(19-13(21)8-9(2)3)15(22)18-11(16(23)24)6-7-12(17)20/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10-,11+,14-/m1/s1 INCHIAUX=GUNOTMBBDIEXJI-UHIISALHSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280214 SCANS=4724 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280217 PEPMASS=635.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-tryptophan_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C34H52N4O6/c1-2-3-4-11-16-26(39)17-12-9-7-5-6-8-10-13-20-32(41)37-30(23-25-24-36-28-19-15-14-18-27(25)28)33(42)38-29(34(43)44)21-22-31(35)40/h9,12,14-15,18-19,24,26,29-30,36,39H,2-8,10-11,13,16-17,20-23H2,1H3,(H2,35,40)(H,37,41)(H,38,42)(H,43,44)/b12-9-/t26-,29+,30+/m1/s1 INCHIAUX=MOTLVWLYMRENKT-KSZNUPOMSA-N PUBMED=AP_221.mzML:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280217 SCANS=4725 55.51532 1753.170044 59.319248 1559.199951 65.16713 1703.839966 67.4244 1655.920044 115.812958 2039.579956 146.593475 2020.959961 205.098572 2122.219971 219.06778 2146.370117 226.952225 2251.800049 329.183472 76238.726562 642.343872 2305.389893 664.018372 2450.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016280219 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280219 SCANS=4726 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280221 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280221 SCANS=4727 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280223 PEPMASS=394.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H31N3O5/c1-13(2)11-18(25)22-10-4-3-5-16(21)19(26)23-17(20(27)28)12-14-6-8-15(24)9-7-14/h6-9,13,16-17,24H,3-5,10-12,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=JFXDLGXTMNXHCN-IRXDYDNUSA-N PUBMED=AP_221.mzML:scan:1856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280223 SCANS=4728 57.71468 1453.439941 69.07077 1764.97998 70.910187 1401.329956 92.553009 1789.709961 102.055519 3129.580078 103.054657 3293.639893 105.070213 2332.0 112.076378 4431.209961 119.073898 4058.600098 120.081047 72032.859375 122.835487 1475.099976 129.102493 11508.490234 131.085739 2144.580078 146.06015 11717.480469 148.11235 20676.740234 158.117538 3581.530029 164.069931 2795.23999 175.143997 16202.969727 192.101898 116224.148438 192.512115 1763.310059 220.096634 5278.379883 259.143951 1787.410034 302.149048 7354.47998 348.191345 15511.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016280225 PEPMASS=369.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-serine_L-histidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H28N4O5/c1-2-3-4-5-6-7-15(23)20-14(10-22)16(24)21-13(17(25)26)8-12-9-18-11-19-12/h9,11,13-14,22H,2-8,10H2,1H3,(H,18,19)(H,20,23)(H,21,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=PNBQHMCSRMJQHU-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280225 SCANS=4729 51.306999 1163.569946 54.902699 1220.73999 56.050541 1303.890015 56.146931 1232.859985 58.066059 2143.790039 66.023903 1630.869995 69.070778 4851.129883 74.024559 4392.759766 83.061111 3890.72998 86.097412 5555.100098 95.060944 46226.210938 95.066559 3088.52002 102.055382 13606.910156 112.075951 2747.909912 112.087311 36504.089844 112.094566 2086.550049 114.128304 2085.790039 122.071503 8382.030273 123.091972 20450.060547 127.050842 2766.379883 130.086349 11399.30957 140.118607 3850.899902 144.080994 3546.659912 145.085007 3665.72998 155.082092 2895.530029 156.076294 8158.649902 158.117447 46942.929688 167.081802 8844.25 184.108078 128774.976562 194.09288 10396.030273 242.061188 1529.390015 251.149963 10074.419922 279.181305 3664.01001 297.193115 4787.990234 323.172516 3661.110107 369.212646 46115.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016280227 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=ZLFGPDUQVVLHRX-QXEWZRGKSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280227 SCANS=4730 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280229 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-12(7-9(2)3)15(22)19-13(20)8-11(17)16(23)24/h9-12H,5-8,17H2,1-4H3,(H,18,21)(H,23,24)(H,19,20,22)/t10?,11-,12-/m0/s1 INCHIAUX=HKEBCMXTOASGKE-RAMGSTBQSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280229 SCANS=4731 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280231 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)21-16(14-15-9-6-4-7-10-15)19(24)22-13-8-11-17(22)20(25)26/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=AWAAJCHRQJIVRD-IRXDYDNUSA-N PUBMED=AP_221.mzML:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280231 SCANS=4732 54.985779 1700.079956 59.526611 2158.72998 60.68924 1788.75 68.43441 1991.530029 77.039383 5995.709961 90.977333 13005.910156 91.054764 32236.679688 93.070427 57941.589844 95.049728 8376.410156 96.41803 2069.679932 103.054672 121433.476562 105.07019 41475.769531 116.062263 4301.009766 118.065399 8596.919922 119.073242 105376.320312 119.086082 5473.560059 120.081062 1333680.875 121.065033 999920.125 125.1073 3396.560059 128.049744 7064.930176 129.069641 5869.799805 131.085663 67109.820312 135.435684 2147.26001 138.091385 319169.9375 144.044876 2650.22998 146.060104 181989.375 148.112061 473896.875 164.070511 73970.15625 172.979355 2048.810059 188.034134 8437.740234 192.101852 1816169.875 216.064575 3561.47998 220.09639 12268.05957 220.934906 14614.799805 267.267059 2064.320068 273.078461 2110.76001 273.123077 2977.47998 311.13916 28333.300781 357.180359 13359.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016280232 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280232 SCANS=4733 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280235 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280235 SCANS=4734 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280237 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280237 SCANS=4735 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280239 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=HAJPXGRMBKMAOZ-IPILIZDMSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280239 SCANS=4736 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280241 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_221.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280241 SCANS=4737 52.562599 1696.150024 58.24987 1636.199951 58.398949 1486.560059 64.954086 1681.23999 71.086342 125445.242188 71.089973 5834.77002 73.029213 10345.490234 74.00676 14667.780273 74.024399 29887.130859 74.99012 2208.800049 76.022011 5060.970215 78.984879 2039.52002 83.854652 1830.02002 88.039513 4785.709961 92.016472 6333.759766 97.064934 3689.409912 99.08091 48307.390625 99.325798 2196.959961 102.382294 2046.22998 102.984734 8865.429688 105.000633 2878.550049 116.106667 2096.149902 120.011673 76658.40625 120.995689 120133.882812 122.027283 128966.34375 124.11232 36824.808594 131.993469 5243.060059 136.972321 10376.219727 140.107162 2804.639893 145.019043 2557.01001 151.983536 181309.21875 153.999146 51584.269531 156.137848 4320.859863 168.101852 35378.171875 172.079056 45764.128906 177.999054 30894.570312 186.112152 23369.390625 195.025848 33958.589844 205.994751 2165.419922 218.084518 988162.25 220.100189 105175.710938 223.019699 4778.790039 226.092545 2049.22998 238.106888 2440.72998 241.030945 314004.71875 265.115753 2395.189941 293.09726 16971.880859 311.084503 2266.23999 311.120972 3000.899902 339.112915 79236.53125 339.18222 7800.390137 362.916046 2200.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016280243 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(14-9(17)4-7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GLQUPAZTJUAWHE-CFGJQEBVSA-N PUBMED=AP_221.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280243 SCANS=4738 56.050282 2028.839966 64.154739 1242.75 76.86554 1260.27002 82.065338 1529.699951 84.081444 45459.230469 87.386101 1270.819946 89.898659 1218.819946 98.060738 2797.050049 100.076218 7985.290039 110.060669 4105.5 112.112122 7505.720215 127.086594 18734.179688 128.070816 60745.171875 153.06636 8411.459961 156.10199 162567.6875 159.091141 2780.110107 161.059647 3775.330078 161.079376 1802.390015 175.086716 2454.919922 176.070526 2933.179932 186.091751 2371.860107 188.071136 2465.969971 193.097321 1708.26001 199.108063 8061.649902 245.112335 4371.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280245 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_221.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280245 SCANS=4739 63.60289 1514.140015 67.997833 1186.349976 69.176369 1164.619995 71.086372 32343.640625 81.070374 3412.969971 86.379791 1541.849976 91.055 2227.679932 93.070427 4237.410156 95.08606 1942.25 96.836273 1565.150024 99.080978 18515.779297 109.520287 1598.880005 113.467278 1529.660034 117.070953 2343.0 119.086021 1884.930054 121.065086 191084.6875 130.588821 1965.319946 143.073288 1916.310059 144.080887 154317.53125 146.060364 4733.709961 147.116638 4141.370117 161.107178 9099.650391 164.070587 214441.125 165.126831 3260.620117 199.144485 6439.77002 219.138245 3628.699951 262.143768 245185.0625 280.154877 2704.300049 283.317871 1717.400024 308.199036 3118.139893 325.151764 2373.360107 325.226898 7412.72998 325.328217 3249.719971 337.444702 1615.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016280247 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280247 SCANS=4740 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280249 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280249 SCANS=4741 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280252 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-13(20)18-11(2)15(22)19-14(21)10-9-12(17)16(23)24/h11-12H,3-10,17H2,1-2H3,(H,18,20)(H,23,24)(H,19,21,22)/t11-,12-/m0/s1 INCHIAUX=CQJDRWMESPTJLU-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280252 SCANS=4742 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280254 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280254 SCANS=4743 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280256 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280256 SCANS=4744 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280258 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280258 SCANS=4745 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280260 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_221.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280260 SCANS=4746 74.00676 12227.889648 74.024223 1979.27002 74.169891 1279.959961 86.097054 7154.810059 88.753387 1582.900024 91.054642 1909.660034 92.01693 5938.080078 105.978363 2130.050049 117.996201 2678.75 119.049187 5681.490234 120.011757 22574.859375 120.084557 1319.099976 120.995682 2020.650024 122.027283 4233.439941 123.044228 9887.75 127.702293 1330.819946 131.993103 2769.909912 132.102005 7068.569824 136.00589 1812.390015 136.075714 30342.910156 137.694778 1495.349976 144.013458 5401.930176 144.997986 2694.820068 146.027557 1925.780029 147.044067 4918.620117 148.042511 8807.030273 159.951202 2409.550049 164.00116 20268.199219 164.037216 2695.27002 165.054871 22411.240234 177.963379 2729.850098 177.999146 12841.389648 182.081207 21941.710938 182.195862 1413.869995 190.943161 1596.5 192.032593 48182.140625 192.049561 2926.810059 194.048798 9578.429688 195.02655 1557.069946 205.994705 1645.199951 212.076981 1834.430054 214.09108 1519.22998 224.004745 1899.550049 240.231033 2896.689941 267.010406 1770.869995 267.04715 5656.5 268.263397 3287.659912 313.051483 3554.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016280262 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_221.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280262 SCANS=4747 50.604252 1416.859985 60.962261 1601.449951 71.316368 1689.640015 77.039452 2184.590088 84.081413 5932.5 86.097183 10658.799805 87.285583 1628.890015 91.05484 56660.601562 92.553864 3934.399902 95.049767 24967.820312 98.096413 1771.400024 103.054626 3739.75 107.049713 5324.419922 109.065269 3406.320068 118.065262 4660.580078 119.049477 127995.523438 121.06469 5484.77002 123.044319 206876.71875 130.085983 2318.419922 132.102646 2202.429932 136.075806 677069.125 137.05986 2724.800049 147.044128 102587.210938 160.075943 2218.790039 165.054733 602982.1875 172.075485 4812.399902 173.072571 1859.209961 176.036621 3530.169922 177.186829 2236.209961 182.081268 573572.125 186.021835 3107.51001 188.036606 2507.800049 189.29039 1897.02002 200.06897 2523.889893 204.031586 3826.540039 289.121094 6970.759766 317.116425 22031.710938 346.175568 3397.300049 363.201202 4969.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280264 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280264 SCANS=4748 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280266 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280266 SCANS=4749 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280268 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-alanine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-13(20)19-14(21)10-9-12(17)15(22)18-11(2)16(23)24/h11-12H,3-10,17H2,1-2H3,(H,18,22)(H,23,24)(H,19,20,21)/t11-,12-/m0/s1 INCHIAUX=MKVOLACQTZCWCT-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280268 SCANS=4750 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280270 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-8(3)16/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KPGBFTSLWDTNOM-ABRBJEARSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280270 SCANS=4751 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280271 PEPMASS=635.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-tryptophan_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C34H52N4O6/c1-2-3-4-11-16-26(39)17-12-9-7-5-6-8-10-13-20-31(40)37-30(23-25-24-36-29-19-15-14-18-27(25)29)33(42)38-32(41)22-21-28(35)34(43)44/h9,12,14-15,18-19,24,26,28,30,36,39H,2-8,10-11,13,16-17,20-23,35H2,1H3,(H,37,40)(H,43,44)(H,38,41,42)/b12-9-/t26-,28+,30+/m1/s1 INCHIAUX=IBLQLCRYRVNDJW-KHHJVONASA-N PUBMED=AP_221.mzML:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280271 SCANS=4752 55.51532 1753.170044 59.319248 1559.199951 65.16713 1703.839966 67.4244 1655.920044 115.812958 2039.579956 146.593475 2020.959961 205.098572 2122.219971 219.06778 2146.370117 226.952225 2251.800049 329.183472 76238.726562 642.343872 2305.389893 664.018372 2450.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016280274 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280274 SCANS=4753 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280276 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_221.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280276 SCANS=4754 50.604252 1416.859985 60.962261 1601.449951 71.316368 1689.640015 77.039452 2184.590088 84.081413 5932.5 86.097183 10658.799805 87.285583 1628.890015 91.05484 56660.601562 92.553864 3934.399902 95.049767 24967.820312 98.096413 1771.400024 103.054626 3739.75 107.049713 5324.419922 109.065269 3406.320068 118.065262 4660.580078 119.049477 127995.523438 121.06469 5484.77002 123.044319 206876.71875 130.085983 2318.419922 132.102646 2202.429932 136.075806 677069.125 137.05986 2724.800049 147.044128 102587.210938 160.075943 2218.790039 165.054733 602982.1875 172.075485 4812.399902 173.072571 1859.209961 176.036621 3530.169922 177.186829 2236.209961 182.081268 573572.125 186.021835 3107.51001 188.036606 2507.800049 189.29039 1897.02002 200.06897 2523.889893 204.031586 3826.540039 289.121094 6970.759766 317.116425 22031.710938 346.175568 3397.300049 363.201202 4969.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280278 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_221.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280278 SCANS=4755 53.039501 1642.890015 55.969002 1328.630005 63.708012 1628.47998 64.135674 1908.920044 76.916206 1458.109985 77.039528 2584.790039 78.247513 1762.660034 89.352173 1499.219971 91.054802 30152.460938 93.070503 72226.75 95.049843 13191.730469 103.054749 46403.160156 105.045258 4664.310059 105.070953 2210.540039 107.04982 2047.079956 119.049187 5791.959961 121.065079 1086612.75 135.044006 4316.430176 146.060211 20748.460938 147.043976 5682.72998 149.096298 48713.488281 164.070587 472999.71875 165.054626 22627.539062 192.083786 1862.26001 192.086761 987.190002 192.101913 47204.671875 193.085983 127830.4375 198.18512 5086.339844 208.06044 84998.273438 226.071487 4452.700195 236.091675 742913.25 238.143158 2149.26001 254.101913 7279.439941 282.132599 13410.150391 323.742889 1899.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016280280 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280280 SCANS=4756 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280282 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_221.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280282 SCANS=4757 74.00676 12227.889648 74.024223 1979.27002 74.169891 1279.959961 86.097054 7154.810059 88.753387 1582.900024 91.054642 1909.660034 92.01693 5938.080078 105.978363 2130.050049 117.996201 2678.75 119.049187 5681.490234 120.011757 22574.859375 120.084557 1319.099976 120.995682 2020.650024 122.027283 4233.439941 123.044228 9887.75 127.702293 1330.819946 131.993103 2769.909912 132.102005 7068.569824 136.00589 1812.390015 136.075714 30342.910156 137.694778 1495.349976 144.013458 5401.930176 144.997986 2694.820068 146.027557 1925.780029 147.044067 4918.620117 148.042511 8807.030273 159.951202 2409.550049 164.00116 20268.199219 164.037216 2695.27002 165.054871 22411.240234 177.963379 2729.850098 177.999146 12841.389648 182.081207 21941.710938 182.195862 1413.869995 190.943161 1596.5 192.032593 48182.140625 192.049561 2926.810059 194.048798 9578.429688 195.02655 1557.069946 205.994705 1645.199951 212.076981 1834.430054 214.09108 1519.22998 224.004745 1899.550049 240.231033 2896.689941 267.010406 1770.869995 267.04715 5656.5 268.263397 3287.659912 313.051483 3554.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016280283 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10+/m1/s1 INCHIAUX=VHZUELOBSSGTQO-SCZZXKLOSA-N PUBMED=AP_221.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280283 SCANS=4758 56.050282 2028.839966 64.154739 1242.75 76.86554 1260.27002 82.065338 1529.699951 84.081444 45459.230469 87.386101 1270.819946 89.898659 1218.819946 98.060738 2797.050049 100.076218 7985.290039 110.060669 4105.5 112.112122 7505.720215 127.086594 18734.179688 128.070816 60745.171875 153.06636 8411.459961 156.10199 162567.6875 159.091141 2780.110107 161.059647 3775.330078 161.079376 1802.390015 175.086716 2454.919922 176.070526 2933.179932 186.091751 2371.860107 188.071136 2465.969971 193.097321 1708.26001 199.108063 8061.649902 245.112335 4371.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280286 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(13(19)20)15-12(18)9(4)14-11(17)6-8(3)16/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=XQWSGEUXTVWRCL-AGROOBSYSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280286 SCANS=4759 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280288 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280288 SCANS=4760 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280290 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280290 SCANS=4761 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280292 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280292 SCANS=4762 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280294 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280294 SCANS=4763 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280296 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_221.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280296 SCANS=4764 50.604252 1416.859985 60.962261 1601.449951 71.316368 1689.640015 77.039452 2184.590088 84.081413 5932.5 86.097183 10658.799805 87.285583 1628.890015 91.05484 56660.601562 92.553864 3934.399902 95.049767 24967.820312 98.096413 1771.400024 103.054626 3739.75 107.049713 5324.419922 109.065269 3406.320068 118.065262 4660.580078 119.049477 127995.523438 121.06469 5484.77002 123.044319 206876.71875 130.085983 2318.419922 132.102646 2202.429932 136.075806 677069.125 137.05986 2724.800049 147.044128 102587.210938 160.075943 2218.790039 165.054733 602982.1875 172.075485 4812.399902 173.072571 1859.209961 176.036621 3530.169922 177.186829 2236.209961 182.081268 573572.125 186.021835 3107.51001 188.036606 2507.800049 189.29039 1897.02002 200.06897 2523.889893 204.031586 3826.540039 289.121094 6970.759766 317.116425 22031.710938 346.175568 3397.300049 363.201202 4969.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280298 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)19-13(9(2)3)15(22)18-12(20)8-7-11(17)16(23)24/h9-11,13H,5-8,17H2,1-4H3,(H,19,21)(H,23,24)(H,18,20,22)/t10?,11-,13-/m0/s1 INCHIAUX=VOMQMKCDVOYFPV-KUNJKIHDSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280298 SCANS=4765 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280300 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)16-9-12(18)17-11(14(20)21)7-4-5-8-15/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=YQNDFZWIVCPYIG-DTIOYNMSSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280300 SCANS=4766 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280302 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)7-14(21)18-11(8-13(17)20)15(22)19-12(16(23)24)6-9(2)3/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,12-/m0/s1 INCHIAUX=IRFURWGLYIEUMA-RAMGSTBQSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280302 SCANS=4767 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280305 PEPMASS=341.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13+/m1/s1 INCHIAUX=VJQPZZBQMWGXBM-OLZOCXBDSA-N PUBMED=AP_221.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280305 SCANS=4768 56.050461 7905.939941 61.011532 87475.367188 84.081558 2432.610107 90.977058 4988.970215 91.054749 4335.540039 93.070419 8518.759766 95.049538 2098.830078 100.039619 3309.389893 101.071312 2156.689941 102.941559 1366.930054 103.054672 5457.790039 104.053383 4864.540039 116.071007 8122.169922 121.065018 223768.546875 127.050217 7196.939941 128.070724 139072.8125 130.032181 3675.620117 138.091324 49875.839844 145.060226 2093.689941 146.081161 15331.129883 158.026688 6060.830078 173.091919 33524.441406 176.073959 223478.78125 191.893112 1521.670044 204.069092 2334.320068 204.956177 2363.929932 247.107513 9425.969727 264.591736 1490.189941 276.091278 1888.130005 293.117401 3229.389893 293.149506 55637.648438 295.110443 4035.800049 341.153168 2491.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016280307 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280307 SCANS=4769 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280309 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-11(7-5-6-9-15)14(21)16-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1 INCHIAUX=SWIMRAZNMLGDTL-NSHDSACASA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280309 SCANS=4770 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280311 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(14-9(16)4-5-20-3)11(17)13-8(6-15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=HGPHWOQLCMRUNL-WPRPVWTQSA-N PUBMED=AP_221.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280311 SCANS=4771 56.050282 2028.839966 64.154739 1242.75 76.86554 1260.27002 82.065338 1529.699951 84.081444 45459.230469 87.386101 1270.819946 89.898659 1218.819946 98.060738 2797.050049 100.076218 7985.290039 110.060669 4105.5 112.112122 7505.720215 127.086594 18734.179688 128.070816 60745.171875 153.06636 8411.459961 156.10199 162567.6875 159.091141 2780.110107 161.059647 3775.330078 161.079376 1802.390015 175.086716 2454.919922 176.070526 2933.179932 186.091751 2371.860107 188.071136 2465.969971 193.097321 1708.26001 199.108063 8061.649902 245.112335 4371.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280313 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_221.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280313 SCANS=4772 53.166409 1556.75 63.670139 1385.189941 66.421143 1791.109985 67.755951 1375.369995 77.039307 2209.300049 79.054878 5056.25 87.100616 1892.140015 90.844742 1970.359985 91.054962 5088.02002 92.547989 3437.659912 93.070427 9986.679688 95.049118 2508.540039 103.047707 3302.72998 103.054688 62671.519531 107.04953 19001.25 120.081093 1486782.375 131.040161 3506.51001 131.049286 44579.378906 149.059814 46841.519531 164.920227 1734.390015 166.086304 827285.3125 276.7258 2072.300049 284.533936 1739.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280315 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280315 SCANS=4773 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280317 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(13(18)19)15-12(17)9(3)14-11(16)5-6-20-4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MZTZZCDWPOZVSO-UWVGGRQHSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280317 SCANS=4774 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280319 PEPMASS=376.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280319 SCANS=4775 54.406502 1306.160034 58.624069 1326.349976 70.551903 1320.579956 87.897873 1474.630005 88.112778 32456.179688 89.039078 3028.669922 96.766502 1596.430054 115.302437 1545.77002 116.049767 5371.899902 118.065712 8397.530273 125.743462 1602.290039 132.044357 1746.23999 134.060165 5791.290039 144.044525 91253.601562 144.081009 5388.759766 144.101166 2103.080078 145.064468 2112.360107 146.058853 2278.219971 160.075378 3800.320068 162.055054 13508.480469 162.09108 4568.560059 172.075668 35469.109375 187.086716 4431.220215 188.034317 303988.65625 189.102325 6039.279785 197.07045 2180.699951 200.07103 41271.320312 215.081528 67296.023438 216.065582 129017.460938 219.134018 1765.97998 243.076355 23288.859375 261.123535 6676.149902 287.17572 5546.120117 295.478638 1986.27002 330.143951 34142.890625 330.180969 58974.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016280321 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)19-13(9(3)6-2)15(22)18-11(16(23)24)8-12(17)20/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t9-,10?,11+,13-/m1/s1 INCHIAUX=CKGBRIUNLOOVRW-JERFEKOUSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280321 SCANS=4776 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280323 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280323 SCANS=4777 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280326 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280326 SCANS=4778 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280328 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280328 SCANS=4779 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280330 PEPMASS=229.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O4/c1-4-6(2)9(15)12-7(3)10(16)11-5-8(13)14/h4,7H,5H2,1-3H3,(H,11,16)(H,12,15)(H,13,14)/b6-4+/t7-/m0/s1 INCHIAUX=UWJQQKCMCVAJSW-KNIZRNDPSA-N PUBMED=AP_221.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280330 SCANS=4780 54.224548 926.830017 57.501431 1119.300049 62.772968 969.880005 73.726013 1045.119995 75.448227 1219.089966 83.060768 1966.72998 85.076538 1979.839966 90.843826 1092.280029 91.094414 1279.47998 111.055771 8875.759766 112.039352 2363.600098 128.070892 1225.199951 129.065948 6891.25 131.026337 1252.609985 139.08638 3944.530029 141.433487 1251.02002 144.080688 4314.22998 155.081085 2170.429932 156.089172 2309.830078 157.097244 20234.060547 159.362122 1220.180054 183.076553 2070.25 184.170044 1407.290039 185.128784 1549.040039 229.119659 6035.080078 229.191437 1599.290039 229.22876 1931.579956 234.519211 1342.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280332 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(2)14(20)16-8-13(19)17-12(15(21)22)7-10-3-5-11(18)6-4-10/h3-6,12,18H,1,7-8H2,2H3,(H,16,20)(H,17,19)(H,21,22)/t12-/m0/s1 INCHIAUX=YQZORPOLFKDXQK-LBPRGKRZSA-N PUBMED=AP_221.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280332 SCANS=4781 50.416672 960.02002 51.716751 1143.390015 58.733082 1270.26001 91.424858 1392.790039 101.888901 1384.709961 106.095917 1356.569946 115.055054 1600.939941 129.070312 4003.610107 130.065216 14117.80957 142.065918 3152.26001 144.080902 12875.139648 146.060532 2132.199951 154.065643 5495.040039 156.044724 2380.300049 156.081299 5583.890137 158.060043 63176.539062 158.096848 4241.129883 162.055801 2996.889893 170.060104 25470.289062 172.075699 50557.578125 174.0401 1959.420044 174.055069 49809.921875 186.0914 14694.209961 198.054947 9630.540039 200.070602 68893.453125 200.107834 6132.72998 216.067001 5607.339844 228.103012 5546.160156 230.081451 3107.189941 244.060638 9580.469727 262.070892 3742.550049 272.091797 48322.460938 290.102051 13066.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016280334 PEPMASS=369.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-serine_L-histidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H28N4O5/c1-2-3-4-5-6-7-15(23)20-14(10-22)16(24)21-13(17(25)26)8-12-9-18-11-19-12/h9,11,13-14,22H,2-8,10H2,1H3,(H,18,19)(H,20,23)(H,21,24)(H,25,26)/t13-,14+/m0/s1 INCHIAUX=PNBQHMCSRMJQHU-UONOGXRCSA-N PUBMED=AP_221.mzML:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280334 SCANS=4782 51.306999 1163.569946 54.902699 1220.73999 56.050541 1303.890015 56.146931 1232.859985 58.066059 2143.790039 66.023903 1630.869995 69.070778 4851.129883 74.024559 4392.759766 83.061111 3890.72998 86.097412 5555.100098 95.060944 46226.210938 95.066559 3088.52002 102.055382 13606.910156 112.075951 2747.909912 112.087311 36504.089844 112.094566 2086.550049 114.128304 2085.790039 122.071503 8382.030273 123.091972 20450.060547 127.050842 2766.379883 130.086349 11399.30957 140.118607 3850.899902 144.080994 3546.659912 145.085007 3665.72998 155.082092 2895.530029 156.076294 8158.649902 158.117447 46942.929688 167.081802 8844.25 184.108078 128774.976562 194.09288 10396.030273 242.061188 1529.390015 251.149963 10074.419922 279.181305 3664.01001 297.193115 4787.990234 323.172516 3661.110107 369.212646 46115.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016280336 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-13(20)18-12(8-10(2)3)15(22)19-14(21)9-11(17)16(23)24/h10-12H,4-9,17H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t11-,12-/m0/s1 INCHIAUX=MZGNUOZSKIAUBG-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280336 SCANS=4783 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280338 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(13(18)19)15-12(17)9(3)14-10(16)6-7-20-4/h8-9,11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=GYRKHUMCHSSAOK-QXEWZRGKSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280338 SCANS=4784 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280340 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280340 SCANS=4785 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280342 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280342 SCANS=4786 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280344 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)7-13(20)18-12(6-9(2)3)15(22)19-14(21)8-11(17)16(23)24/h9-12H,5-8,17H2,1-4H3,(H,18,20)(H,23,24)(H,19,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=PDMQAHKSZWBYGF-RAMGSTBQSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280344 SCANS=4787 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280346 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280346 SCANS=4788 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280348 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280348 SCANS=4789 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280350 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_221.mzML:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280350 SCANS=4790 50.18721 1880.97998 55.167622 1866.079956 59.16613 1818.829956 63.301361 1831.660034 66.092781 1874.439941 69.070572 4017.060059 69.32235 2033.280029 72.045021 7876.560059 74.097198 12649.639648 100.076241 28356.630859 120.877113 2174.939941 128.106445 2568.320068 133.101685 2364.22998 142.122818 5309.319824 156.137894 4936.830078 165.083786 2447.780029 170.153488 3603.929932 184.169693 2721.370117 198.183655 2513.459961 268.939514 2769.679932 295.707245 2557.790039 336.325806 135559.71875 350.339966 4803.560059 523.039429 2460.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016280352 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_221.mzML:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280352 SCANS=4791 52.302429 1114.560059 55.055111 7509.52002 58.983101 1334.819946 68.923218 1297.819946 77.154549 1543.650024 83.045158 2502.139893 83.049843 29637.289062 85.679848 1280.339966 108.081161 1704.380005 120.995827 12695.75 122.027191 6307.430176 152.070511 2759.51001 156.047012 1668.670044 164.297272 1350.339966 168.098877 1625.290039 170.080734 2542.439941 177.99971 1863.180054 185.253738 1428.680054 195.025269 1706.410034 202.053146 80072.726562 204.069138 8362.820312 206.121201 1518.439941 238.098022 2713.580078 323.071014 1602.170044 323.189941 1621.160034 END IONS BEGIN IONS TITLE=CCMSLIB00016280354 PEPMASS=360.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)19-14(12-21)16(23)20-13(17(24)25)9-7-8-11-18/h13-14,21H,2-12,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=CNFJLAAQQFLCDQ-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280354 SCANS=4792 69.070717 4623.5 73.579659 1425.099976 74.024292 5477.180176 77.200378 1438.849976 79.079041 1389.780029 86.097076 9746.610352 102.055496 22940.0 103.874992 1387.849976 112.076118 6170.02002 114.127991 2483.090088 121.065132 1960.73999 121.084473 3032.169922 129.102264 13864.179688 130.086288 17107.109375 157.097565 3242.51001 158.117584 140663.453125 172.106522 1522.849976 175.144043 36226.5 178.871399 1880.609985 186.112488 8694.740234 193.105438 1851.359985 194.108582 2515.709961 198.225311 1752.869995 252.193512 1502.650024 268.165253 7639.419922 314.206909 18461.570312 340.504852 1602.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016280356 PEPMASS=360.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)19-14(12-21)16(23)20-13(17(24)25)9-7-8-11-18/h13-14,21H,2-12,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=CNFJLAAQQFLCDQ-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280356 SCANS=4793 55.70821 1312.150024 86.097038 3477.02002 102.055511 12904.179688 112.076477 1562.150024 114.128098 1400.819946 129.102356 9078.900391 157.097183 2207.429932 158.117523 58383.320312 158.130539 3015.429932 175.144348 9276.990234 186.112747 5158.200195 201.58075 1366.810059 247.01503 1489.569946 258.560913 1501.140015 266.69693 1342.069946 268.165558 5715.049805 314.207916 11696.370117 348.35379 1677.410034 380.951233 1528.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016280359 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280359 SCANS=4794 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280362 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280362 SCANS=4795 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280364 PEPMASS=388.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_221.mzML:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280364 SCANS=4796 52.542061 1209.550049 54.063419 1351.02002 69.630997 1345.23999 71.086212 2583.530029 72.081467 5092.689941 75.542648 1506.920044 89.060181 2755.51001 94.708389 1568.680054 95.060913 7060.560059 98.51223 1456.439941 99.0812 2067.570068 102.055229 3445.719971 112.086929 8695.030273 113.071404 8192.769531 116.158363 1457.5 127.086807 3125.879883 130.086411 3937.02002 133.086029 3054.139893 145.060883 2730.360107 155.117859 28533.939453 165.615311 1544.719971 170.154114 6965.009766 172.14505 1883.969971 173.092072 3576.929932 198.123734 55026.769531 227.138885 20835.550781 244.165543 21269.880859 319.185181 1612.859985 342.238525 25922.039062 370.285583 7582.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016280366 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_221.mzML:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280366 SCANS=4797 51.70409 1365.819946 56.59333 1417.579956 60.168121 1599.26001 60.22356 1555.290039 61.238129 1321.280029 66.405502 1414.199951 67.561638 1423.849976 69.759506 1260.630005 71.086273 6236.72998 72.448532 1502.01001 98.060783 1910.119995 99.081062 3009.52002 102.055992 1859.390015 106.115402 1435.47998 113.071281 12337.599609 126.093277 1453.52002 127.086288 1920.630005 127.130173 1771.640015 130.086472 3189.060059 133.086151 3791.98999 155.11824 15792.30957 156.138397 30018.580078 158.571152 1514.660034 198.12384 119795.703125 199.107498 4651.390137 227.139465 5126.430176 244.165024 13471.400391 273.181366 1656.150024 290.208862 2161.780029 293.172119 1690.890015 296.196289 8528.150391 342.239044 15953.629883 388.143951 4447.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016280368 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_221.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280368 SCANS=4798 50.604252 1416.859985 60.962261 1601.449951 71.316368 1689.640015 77.039452 2184.590088 84.081413 5932.5 86.097183 10658.799805 87.285583 1628.890015 91.05484 56660.601562 92.553864 3934.399902 95.049767 24967.820312 98.096413 1771.400024 103.054626 3739.75 107.049713 5324.419922 109.065269 3406.320068 118.065262 4660.580078 119.049477 127995.523438 121.06469 5484.77002 123.044319 206876.71875 130.085983 2318.419922 132.102646 2202.429932 136.075806 677069.125 137.05986 2724.800049 147.044128 102587.210938 160.075943 2218.790039 165.054733 602982.1875 172.075485 4812.399902 173.072571 1859.209961 176.036621 3530.169922 177.186829 2236.209961 182.081268 573572.125 186.021835 3107.51001 188.036606 2507.800049 189.29039 1897.02002 200.06897 2523.889893 204.031586 3826.540039 289.121094 6970.759766 317.116425 22031.710938 346.175568 3397.300049 363.201202 4969.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280370 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_221.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280370 SCANS=4799 50.264061 1207.469971 69.070587 1828.569946 84.044884 1437.810059 84.960449 1339.699951 86.097099 112738.382812 92.552757 2885.719971 132.102066 120706.34375 140.03418 4389.740234 158.044998 9871.259766 174.742661 1399.22998 232.220184 1325.790039 234.065079 2750.870117 251.787811 1310.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016280372 PEPMASS=396.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-tryptophan (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)25-12-7-10-19(25)21(27)24-18(22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=YVGRSIVWKQGZPE-OALUTQOASA-N PUBMED=AP_221.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280372 SCANS=4800 53.06245 1332.76001 53.515881 1325.089966 57.78009 1280.530029 92.22744 1378.660034 103.054733 2408.959961 105.070251 3211.209961 119.073334 2428.409912 120.081032 42027.148438 127.180923 1582.670044 131.085449 2739.98999 132.081009 4457.180176 133.064926 2079.300049 146.059708 4084.570068 148.112427 11495.740234 160.075684 153686.921875 164.07103 2053.600098 177.102173 12397.80957 185.065048 1708.390015 192.101883 52949.988281 219.967789 1830.51001 396.417816 1993.0 END IONS BEGIN IONS TITLE=CCMSLIB00016280374 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-WEDXCCLWSA-N PUBMED=AP_221.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280374 SCANS=4801 56.050282 2028.839966 64.154739 1242.75 76.86554 1260.27002 82.065338 1529.699951 84.081444 45459.230469 87.386101 1270.819946 89.898659 1218.819946 98.060738 2797.050049 100.076218 7985.290039 110.060669 4105.5 112.112122 7505.720215 127.086594 18734.179688 128.070816 60745.171875 153.06636 8411.459961 156.10199 162567.6875 159.091141 2780.110107 161.059647 3775.330078 161.079376 1802.390015 175.086716 2454.919922 176.070526 2933.179932 186.091751 2371.860107 188.071136 2465.969971 193.097321 1708.26001 199.108063 8061.649902 245.112335 4371.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280376 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-13(20)19-14(21)9-11(17)15(22)18-12(16(23)24)8-10(2)3/h10-12H,4-9,17H2,1-3H3,(H,18,22)(H,23,24)(H,19,20,21)/t11-,12-/m0/s1 INCHIAUX=DMVGGQNBDBQRQI-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280376 SCANS=4802 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280378 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-9(2)7-12(16(23)24)19-15(22)11(5-6-13(17)20)18-14(21)8-10(3)4/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=JNOKEPAURDTFOG-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280378 SCANS=4803 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280380 PEPMASS=229.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O4/c1-3-4-5-8(13)11-6-9(14)12-7(2)10(15)16/h4-5,7H,3,6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/b5-4+/t7-/m0/s1 INCHIAUX=WUBXTWPYJVQLPW-KPJROHGDSA-N PUBMED=AP_221.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280380 SCANS=4804 54.224548 926.830017 57.501431 1119.300049 62.772968 969.880005 73.726013 1045.119995 75.448227 1219.089966 83.060768 1966.72998 85.076538 1979.839966 90.843826 1092.280029 91.094414 1279.47998 111.055771 8875.759766 112.039352 2363.600098 128.070892 1225.199951 129.065948 6891.25 131.026337 1252.609985 139.08638 3944.530029 141.433487 1251.02002 144.080688 4314.22998 155.081085 2170.429932 156.089172 2309.830078 157.097244 20234.060547 159.362122 1220.180054 183.076553 2070.25 184.170044 1407.290039 185.128784 1549.040039 229.119659 6035.080078 229.191437 1599.290039 229.22876 1931.579956 234.519211 1342.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280382 PEPMASS=376.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=KISDJTHYZGZXMG-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280382 SCANS=4805 54.406502 1306.160034 58.624069 1326.349976 70.551903 1320.579956 87.897873 1474.630005 88.112778 32456.179688 89.039078 3028.669922 96.766502 1596.430054 115.302437 1545.77002 116.049767 5371.899902 118.065712 8397.530273 125.743462 1602.290039 132.044357 1746.23999 134.060165 5791.290039 144.044525 91253.601562 144.081009 5388.759766 144.101166 2103.080078 145.064468 2112.360107 146.058853 2278.219971 160.075378 3800.320068 162.055054 13508.480469 162.09108 4568.560059 172.075668 35469.109375 187.086716 4431.220215 188.034317 303988.65625 189.102325 6039.279785 197.07045 2180.699951 200.07103 41271.320312 215.081528 67296.023438 216.065582 129017.460938 219.134018 1765.97998 243.076355 23288.859375 261.123535 6676.149902 287.17572 5546.120117 295.478638 1986.27002 330.143951 34142.890625 330.180969 58974.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016280384 PEPMASS=635.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-glutamine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C34H52N4O6/c1-2-3-4-11-16-26(39)17-12-9-7-5-6-8-10-13-20-31(40)38-32(41)22-21-28(35)33(42)37-30(34(43)44)23-25-24-36-29-19-15-14-18-27(25)29/h9,12,14-15,18-19,24,26,28,30,36,39H,2-8,10-11,13,16-17,20-23,35H2,1H3,(H,37,42)(H,43,44)(H,38,40,41)/b12-9-/t26-,28+,30+/m1/s1 INCHIAUX=VZFPFLCBIORCHM-KHHJVONASA-N PUBMED=AP_221.mzML:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280384 SCANS=4806 55.51532 1753.170044 59.319248 1559.199951 65.16713 1703.839966 67.4244 1655.920044 115.812958 2039.579956 146.593475 2020.959961 205.098572 2122.219971 219.06778 2146.370117 226.952225 2251.800049 329.183472 76238.726562 642.343872 2305.389893 664.018372 2450.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016280386 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_221.mzML:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280386 SCANS=4807 51.062271 1210.630005 54.238178 1109.790039 55.055038 2874.580078 57.062729 1330.910034 61.747478 1360.030029 63.895939 1336.47998 64.552711 1556.02002 72.081619 13233.169922 80.521118 1268.329956 80.700211 1280.25 84.593536 1245.089966 92.555122 1484.380005 98.060692 12795.69043 100.112511 6567.189941 116.071007 51267.78125 121.065048 79087.75 138.09137 32636.140625 144.10199 175111.734375 144.52832 1395.579956 155.892197 1408.560059 172.097305 4087.580078 229.251724 1861.680054 236.922028 1380.530029 263.137634 1968.060059 305.706024 1456.430054 309.159058 1878.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016280388 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_221.mzML:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280388 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280388 SCANS=4808 53.703529 1185.160034 65.988121 1126.150024 67.091797 1176.599976 85.42157 1388.050049 85.735229 1432.430054 103.850616 1248.930054 119.668533 1306.849976 120.080948 10902.280273 129.977829 1203.140015 148.112457 3260.189941 148.552689 1498.189941 150.231079 1562.650024 158.060425 3852.040039 172.075317 3275.659912 178.966522 1371.859985 192.101974 19302.300781 200.070953 12151.179688 220.09845 1722.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016280390 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280390 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280390 SCANS=4809 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280392 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_221.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280392 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280392 SCANS=4810 52.562599 1696.150024 58.24987 1636.199951 58.398949 1486.560059 64.954086 1681.23999 71.086342 125445.242188 71.089973 5834.77002 73.029213 10345.490234 74.00676 14667.780273 74.024399 29887.130859 74.99012 2208.800049 76.022011 5060.970215 78.984879 2039.52002 83.854652 1830.02002 88.039513 4785.709961 92.016472 6333.759766 97.064934 3689.409912 99.08091 48307.390625 99.325798 2196.959961 102.382294 2046.22998 102.984734 8865.429688 105.000633 2878.550049 116.106667 2096.149902 120.011673 76658.40625 120.995689 120133.882812 122.027283 128966.34375 124.11232 36824.808594 131.993469 5243.060059 136.972321 10376.219727 140.107162 2804.639893 145.019043 2557.01001 151.983536 181309.21875 153.999146 51584.269531 156.137848 4320.859863 168.101852 35378.171875 172.079056 45764.128906 177.999054 30894.570312 186.112152 23369.390625 195.025848 33958.589844 205.994751 2165.419922 218.084518 988162.25 220.100189 105175.710938 223.019699 4778.790039 226.092545 2049.22998 238.106888 2440.72998 241.030945 314004.71875 265.115753 2395.189941 293.09726 16971.880859 311.084503 2266.23999 311.120972 3000.899902 339.112915 79236.53125 339.18222 7800.390137 362.916046 2200.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016280394 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-11(8-13(17)20)15(22)19-12(16(23)24)7-9(2)3/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,12-/m0/s1 INCHIAUX=GUYQCFJETVGULJ-RAMGSTBQSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280394 SCANS=4811 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280396 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10+/m1/s1 INCHIAUX=GVBSDQLAATXTIO-VWHDNNRLSA-N PUBMED=AP_221.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280396 SCANS=4812 56.050282 2028.839966 64.154739 1242.75 76.86554 1260.27002 82.065338 1529.699951 84.081444 45459.230469 87.386101 1270.819946 89.898659 1218.819946 98.060738 2797.050049 100.076218 7985.290039 110.060669 4105.5 112.112122 7505.720215 127.086594 18734.179688 128.070816 60745.171875 153.06636 8411.459961 156.10199 162567.6875 159.091141 2780.110107 161.059647 3775.330078 161.079376 1802.390015 175.086716 2454.919922 176.070526 2933.179932 186.091751 2371.860107 188.071136 2465.969971 193.097321 1708.26001 199.108063 8061.649902 245.112335 4371.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280398 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280398 SCANS=4813 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280399 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_221.mzML:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280399 SCANS=4814 51.062271 1210.630005 54.238178 1109.790039 55.055038 2874.580078 57.062729 1330.910034 61.747478 1360.030029 63.895939 1336.47998 64.552711 1556.02002 72.081619 13233.169922 80.521118 1268.329956 80.700211 1280.25 84.593536 1245.089966 92.555122 1484.380005 98.060692 12795.69043 100.112511 6567.189941 116.071007 51267.78125 121.065048 79087.75 138.09137 32636.140625 144.10199 175111.734375 144.52832 1395.579956 155.892197 1408.560059 172.097305 4087.580078 229.251724 1861.680054 236.922028 1380.530029 263.137634 1968.060059 305.706024 1456.430054 309.159058 1878.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016280401 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_221.mzML:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280401 SCANS=4815 53.703529 1185.160034 65.988121 1126.150024 67.091797 1176.599976 85.42157 1388.050049 85.735229 1432.430054 103.850616 1248.930054 119.668533 1306.849976 120.080948 10902.280273 129.977829 1203.140015 148.112457 3260.189941 148.552689 1498.189941 150.231079 1562.650024 158.060425 3852.040039 172.075317 3275.659912 178.966522 1371.859985 192.101974 19302.300781 200.070953 12151.179688 220.09845 1722.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016280404 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280404 SCANS=4816 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280405 PEPMASS=257.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-threonine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H16N2O5/c1-4-5-8(15)13-9(7(3)14)10(16)12-6(2)11(17)18/h6-7,9,14H,1-3H3,(H,12,16)(H,13,15)(H,17,18)/t6-,7+,9-/m0/s1 INCHIAUX=YHRMZUJRMXBHIU-OOZYFLPDSA-N PUBMED=AP_221.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280405 SCANS=4817 51.283989 984.0 55.018742 10626.980469 62.764709 1191.0 68.050423 1984.140015 69.070633 1379.660034 69.782242 1057.079956 70.06591 1908.930054 79.899887 1293.189941 84.045181 1389.170044 97.065338 72245.226562 100.039703 3990.689941 111.055817 2570.199951 113.071274 9231.240234 115.087143 6272.060059 118.403061 1324.380005 120.987152 1554.52002 128.070755 5860.0 139.050156 1438.939941 139.086502 4070.030029 141.101883 2622.070068 157.097107 7421.399902 171.581558 1261.339966 181.124649 1341.530029 185.091766 12186.759766 185.129013 4677.910156 211.144028 85223.25 221.726105 1305.839966 240.195953 1335.47998 257.111877 3118.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016280408 PEPMASS=388.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280408 SCANS=4818 52.542061 1209.550049 54.063419 1351.02002 69.630997 1345.23999 71.086212 2583.530029 72.081467 5092.689941 75.542648 1506.920044 89.060181 2755.51001 94.708389 1568.680054 95.060913 7060.560059 98.51223 1456.439941 99.0812 2067.570068 102.055229 3445.719971 112.086929 8695.030273 113.071404 8192.769531 116.158363 1457.5 127.086807 3125.879883 130.086411 3937.02002 133.086029 3054.139893 145.060883 2730.360107 155.117859 28533.939453 165.615311 1544.719971 170.154114 6965.009766 172.14505 1883.969971 173.092072 3576.929932 198.123734 55026.769531 227.138885 20835.550781 244.165543 21269.880859 319.185181 1612.859985 342.238525 25922.039062 370.285583 7582.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016280410 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280410 SCANS=4819 51.70409 1365.819946 56.59333 1417.579956 60.168121 1599.26001 60.22356 1555.290039 61.238129 1321.280029 66.405502 1414.199951 67.561638 1423.849976 69.759506 1260.630005 71.086273 6236.72998 72.448532 1502.01001 98.060783 1910.119995 99.081062 3009.52002 102.055992 1859.390015 106.115402 1435.47998 113.071281 12337.599609 126.093277 1453.52002 127.086288 1920.630005 127.130173 1771.640015 130.086472 3189.060059 133.086151 3791.98999 155.11824 15792.30957 156.138397 30018.580078 158.571152 1514.660034 198.12384 119795.703125 199.107498 4651.390137 227.139465 5126.430176 244.165024 13471.400391 273.181366 1656.150024 290.208862 2161.780029 293.172119 1690.890015 296.196289 8528.150391 342.239044 15953.629883 388.143951 4447.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016280412 PEPMASS=360.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)19-11-8-7-9-13(18)16(23)20-14(12-21)17(24)25/h13-14,21H,2-12,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=WBICZUAVGAAITJ-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280412 SCANS=4820 69.070717 4623.5 73.579659 1425.099976 74.024292 5477.180176 77.200378 1438.849976 79.079041 1389.780029 86.097076 9746.610352 102.055496 22940.0 103.874992 1387.849976 112.076118 6170.02002 114.127991 2483.090088 121.065132 1960.73999 121.084473 3032.169922 129.102264 13864.179688 130.086288 17107.109375 157.097565 3242.51001 158.117584 140663.453125 172.106522 1522.849976 175.144043 36226.5 178.871399 1880.609985 186.112488 8694.740234 193.105438 1851.359985 194.108582 2515.709961 198.225311 1752.869995 252.193512 1502.650024 268.165253 7639.419922 314.206909 18461.570312 340.504852 1602.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016280414 PEPMASS=360.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)19-11-8-7-9-13(18)16(23)20-14(12-21)17(24)25/h13-14,21H,2-12,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=WBICZUAVGAAITJ-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280414 SCANS=4821 55.70821 1312.150024 86.097038 3477.02002 102.055511 12904.179688 112.076477 1562.150024 114.128098 1400.819946 129.102356 9078.900391 157.097183 2207.429932 158.117523 58383.320312 158.130539 3015.429932 175.144348 9276.990234 186.112747 5158.200195 201.58075 1366.810059 247.01503 1489.569946 258.560913 1501.140015 266.69693 1342.069946 268.165558 5715.049805 314.207916 11696.370117 348.35379 1677.410034 380.951233 1528.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016280416 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(18-13(21)8-9(2)3)15(22)19-12(20)7-6-11(17)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,18,21)(H,23,24)(H,19,20,22)/t10-,11-,14-/m0/s1 INCHIAUX=GGCKLTSZRUXRKD-MJVIPROJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280416 SCANS=4822 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280418 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)7-14(21)18-11(6-9(2)3)15(22)19-12(16(23)24)8-13(17)20/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,12-/m0/s1 INCHIAUX=VHMQMNSAJUPCJS-RAMGSTBQSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280418 SCANS=4823 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280420 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-12(20)18-14(10(3)5-2)15(22)19-13(21)9-11(17)16(23)24/h10-11,14H,4-9,17H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t10-,11+,14-/m1/s1 INCHIAUX=DARSHEIWDLZLGM-UHIISALHSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280420 SCANS=4824 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280422 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_221.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280422 SCANS=4825 50.264061 1207.469971 69.070587 1828.569946 84.044884 1437.810059 84.960449 1339.699951 86.097099 112738.382812 92.552757 2885.719971 132.102066 120706.34375 140.03418 4389.740234 158.044998 9871.259766 174.742661 1399.22998 232.220184 1325.790039 234.065079 2750.870117 251.787811 1310.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016280424 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-13(21)19-14(10(3)5-2)15(22)18-11(16(23)24)9-12(17)20/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10-,11-,14-/m0/s1 INCHIAUX=ZNDZCRCDLFYVOE-MJVIPROJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280424 SCANS=4826 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280427 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280427 SCANS=4827 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280428 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280428 SCANS=4828 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280430 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)18-14(9(2)3)15(22)19-12(20)7-6-11(17)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,18,21)(H,23,24)(H,19,20,22)/t10?,11-,14-/m0/s1 INCHIAUX=TXCLWWGECUKZLI-UCOFZHQHSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280430 SCANS=4829 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280432 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_221.mzML:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280432 SCANS=4830 50.18721 1880.97998 55.167622 1866.079956 59.16613 1818.829956 63.301361 1831.660034 66.092781 1874.439941 69.070572 4017.060059 69.32235 2033.280029 72.045021 7876.560059 74.097198 12649.639648 100.076241 28356.630859 120.877113 2174.939941 128.106445 2568.320068 133.101685 2364.22998 142.122818 5309.319824 156.137894 4936.830078 165.083786 2447.780029 170.153488 3603.929932 184.169693 2721.370117 198.183655 2513.459961 268.939514 2769.679932 295.707245 2557.790039 336.325806 135559.71875 350.339966 4803.560059 523.039429 2460.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016280434 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_221.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280434 SCANS=4831 50.604252 1416.859985 60.962261 1601.449951 71.316368 1689.640015 77.039452 2184.590088 84.081413 5932.5 86.097183 10658.799805 87.285583 1628.890015 91.05484 56660.601562 92.553864 3934.399902 95.049767 24967.820312 98.096413 1771.400024 103.054626 3739.75 107.049713 5324.419922 109.065269 3406.320068 118.065262 4660.580078 119.049477 127995.523438 121.06469 5484.77002 123.044319 206876.71875 130.085983 2318.419922 132.102646 2202.429932 136.075806 677069.125 137.05986 2724.800049 147.044128 102587.210938 160.075943 2218.790039 165.054733 602982.1875 172.075485 4812.399902 173.072571 1859.209961 176.036621 3530.169922 177.186829 2236.209961 182.081268 573572.125 186.021835 3107.51001 188.036606 2507.800049 189.29039 1897.02002 200.06897 2523.889893 204.031586 3826.540039 289.121094 6970.759766 317.116425 22031.710938 346.175568 3397.300049 363.201202 4969.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280437 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)19-13(9(3)6-2)15(22)18-12(20)8-11(17)16(23)24/h9-11,13H,5-8,17H2,1-4H3,(H,19,21)(H,23,24)(H,18,20,22)/t9-,10?,11-,13-/m0/s1 INCHIAUX=XSMNTRVOJMNJNV-KIHYYIAASA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280437 SCANS=4832 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280439 PEPMASS=403.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-histidine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H26N4O5/c1-12(2)7-18(26)23-16(8-13-3-5-15(25)6-4-13)19(27)24-17(20(28)29)9-14-10-21-11-22-14/h3-6,10-12,16-17,25H,7-9H2,1-2H3,(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t16-,17-/m0/s1 INCHIAUX=HSHWASJVIYCENS-IRXDYDNUSA-N PUBMED=AP_221.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280439 SCANS=4833 54.213821 1431.76001 56.638519 1243.969971 83.06086 3870.340088 91.055023 1855.01001 93.070183 2391.719971 95.060921 50011.21875 103.054573 4745.419922 105.070282 1799.51001 112.087357 36003.121094 112.323593 1784.670044 116.588463 1563.819946 119.073334 7728.689941 120.081078 79652.328125 122.071533 10855.05957 123.091888 29847.449219 131.085571 3629.330078 138.066681 1841.219971 139.05069 2379.280029 140.118179 9631.429688 146.060547 7507.890137 148.111908 26304.050781 150.103333 1608.790039 155.081482 6596.850098 156.076767 8003.609863 164.069901 1893.459961 166.060791 1845.569946 167.081985 7746.77002 169.619568 1552.73999 184.108017 92281.226562 192.085495 1430.219971 192.101883 43162.148438 194.077484 2790.919922 194.093842 11846.139648 216.654938 1632.109985 217.272858 1605.589966 285.134552 11691.129883 312.321014 1652.699951 313.166107 5259.810059 331.176331 6291.0 357.154785 4078.52002 403.197266 41245.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016280441 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-9-13(19)16-7-5-4-6-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=SRXUMIQOENPWJH-DTIOYNMSSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280441 SCANS=4834 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280443 PEPMASS=360.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)19-13(9-7-8-11-18)16(23)20-14(12-21)17(24)25/h13-14,21H,2-12,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=FPMQAWNLZMLMOE-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280443 SCANS=4835 69.070717 4623.5 73.579659 1425.099976 74.024292 5477.180176 77.200378 1438.849976 79.079041 1389.780029 86.097076 9746.610352 102.055496 22940.0 103.874992 1387.849976 112.076118 6170.02002 114.127991 2483.090088 121.065132 1960.73999 121.084473 3032.169922 129.102264 13864.179688 130.086288 17107.109375 157.097565 3242.51001 158.117584 140663.453125 172.106522 1522.849976 175.144043 36226.5 178.871399 1880.609985 186.112488 8694.740234 193.105438 1851.359985 194.108582 2515.709961 198.225311 1752.869995 252.193512 1502.650024 268.165253 7639.419922 314.206909 18461.570312 340.504852 1602.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016280445 PEPMASS=360.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)19-13(9-7-8-11-18)16(23)20-14(12-21)17(24)25/h13-14,21H,2-12,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=FPMQAWNLZMLMOE-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280445 SCANS=4836 55.70821 1312.150024 86.097038 3477.02002 102.055511 12904.179688 112.076477 1562.150024 114.128098 1400.819946 129.102356 9078.900391 157.097183 2207.429932 158.117523 58383.320312 158.130539 3015.429932 175.144348 9276.990234 186.112747 5158.200195 201.58075 1366.810059 247.01503 1489.569946 258.560913 1501.140015 266.69693 1342.069946 268.165558 5715.049805 314.207916 11696.370117 348.35379 1677.410034 380.951233 1528.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016280447 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-13(21)19-14(10(2)3)15(22)18-11(16(23)24)8-9-12(17)20/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=BLRJXGYUSJGSSH-FZMZJTMJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280447 SCANS=4837 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280449 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280449 SCANS=4838 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280451 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280451 SCANS=4839 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280453 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)17-11(7-4-5-8-15)14(21)16-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=BNVYKNCKIHOAOW-DTIOYNMSSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280453 SCANS=4840 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280455 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-12(20)18-14(10(3)5-2)15(22)19-13(21)9-11(17)16(23)24/h10-11,14H,4-9,17H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t10-,11-,14-/m0/s1 INCHIAUX=DARSHEIWDLZLGM-MJVIPROJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280455 SCANS=4841 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280457 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-MRTMQBJTSA-N PUBMED=AP_221.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280457 SCANS=4842 56.050282 2028.839966 64.154739 1242.75 76.86554 1260.27002 82.065338 1529.699951 84.081444 45459.230469 87.386101 1270.819946 89.898659 1218.819946 98.060738 2797.050049 100.076218 7985.290039 110.060669 4105.5 112.112122 7505.720215 127.086594 18734.179688 128.070816 60745.171875 153.06636 8411.459961 156.10199 162567.6875 159.091141 2780.110107 161.059647 3775.330078 161.079376 1802.390015 175.086716 2454.919922 176.070526 2933.179932 186.091751 2371.860107 188.071136 2465.969971 193.097321 1708.26001 199.108063 8061.649902 245.112335 4371.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280459 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280459 SCANS=4843 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280460 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280460 SCANS=4844 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280462 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-9(2)7-12(18-14(21)8-10(3)4)15(22)19-11(16(23)24)5-6-13(17)20/h9-12H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=PMHMVMQBLNGNFV-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280462 SCANS=4845 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280464 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_221.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280464 SCANS=4846 50.264061 1207.469971 69.070587 1828.569946 84.044884 1437.810059 84.960449 1339.699951 86.097099 112738.382812 92.552757 2885.719971 132.102066 120706.34375 140.03418 4389.740234 158.044998 9871.259766 174.742661 1399.22998 232.220184 1325.790039 234.065079 2750.870117 251.787811 1310.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016280466 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)19-13(9(3)6-2)15(22)18-11(16(23)24)8-12(17)20/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t9-,10?,11-,13-/m0/s1 INCHIAUX=CKGBRIUNLOOVRW-KIHYYIAASA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280466 SCANS=4847 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280469 PEPMASS=388.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280469 SCANS=4848 52.542061 1209.550049 54.063419 1351.02002 69.630997 1345.23999 71.086212 2583.530029 72.081467 5092.689941 75.542648 1506.920044 89.060181 2755.51001 94.708389 1568.680054 95.060913 7060.560059 98.51223 1456.439941 99.0812 2067.570068 102.055229 3445.719971 112.086929 8695.030273 113.071404 8192.769531 116.158363 1457.5 127.086807 3125.879883 130.086411 3937.02002 133.086029 3054.139893 145.060883 2730.360107 155.117859 28533.939453 165.615311 1544.719971 170.154114 6965.009766 172.14505 1883.969971 173.092072 3576.929932 198.123734 55026.769531 227.138885 20835.550781 244.165543 21269.880859 319.185181 1612.859985 342.238525 25922.039062 370.285583 7582.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016280471 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280471 SCANS=4849 51.70409 1365.819946 56.59333 1417.579956 60.168121 1599.26001 60.22356 1555.290039 61.238129 1321.280029 66.405502 1414.199951 67.561638 1423.849976 69.759506 1260.630005 71.086273 6236.72998 72.448532 1502.01001 98.060783 1910.119995 99.081062 3009.52002 102.055992 1859.390015 106.115402 1435.47998 113.071281 12337.599609 126.093277 1453.52002 127.086288 1920.630005 127.130173 1771.640015 130.086472 3189.060059 133.086151 3791.98999 155.11824 15792.30957 156.138397 30018.580078 158.571152 1514.660034 198.12384 119795.703125 199.107498 4651.390137 227.139465 5126.430176 244.165024 13471.400391 273.181366 1656.150024 290.208862 2161.780029 293.172119 1690.890015 296.196289 8528.150391 342.239044 15953.629883 388.143951 4447.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016280472 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)22-13-8-11-17(22)19(24)21-16(20(25)26)14-15-9-6-4-7-10-15/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=DQORURXXOAAQJN-IRXDYDNUSA-N PUBMED=AP_221.mzML:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280472 SCANS=4850 54.985779 1700.079956 59.526611 2158.72998 60.68924 1788.75 68.43441 1991.530029 77.039383 5995.709961 90.977333 13005.910156 91.054764 32236.679688 93.070427 57941.589844 95.049728 8376.410156 96.41803 2069.679932 103.054672 121433.476562 105.07019 41475.769531 116.062263 4301.009766 118.065399 8596.919922 119.073242 105376.320312 119.086082 5473.560059 120.081062 1333680.875 121.065033 999920.125 125.1073 3396.560059 128.049744 7064.930176 129.069641 5869.799805 131.085663 67109.820312 135.435684 2147.26001 138.091385 319169.9375 144.044876 2650.22998 146.060104 181989.375 148.112061 473896.875 164.070511 73970.15625 172.979355 2048.810059 188.034134 8437.740234 192.101852 1816169.875 216.064575 3561.47998 220.09639 12268.05957 220.934906 14614.799805 267.267059 2064.320068 273.078461 2110.76001 273.123077 2977.47998 311.13916 28333.300781 357.180359 13359.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016280475 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280475 SCANS=4851 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280477 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_221.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280477 SCANS=4852 53.166409 1556.75 63.670139 1385.189941 66.421143 1791.109985 67.755951 1375.369995 77.039307 2209.300049 79.054878 5056.25 87.100616 1892.140015 90.844742 1970.359985 91.054962 5088.02002 92.547989 3437.659912 93.070427 9986.679688 95.049118 2508.540039 103.047707 3302.72998 103.054688 62671.519531 107.04953 19001.25 120.081093 1486782.375 131.040161 3506.51001 131.049286 44579.378906 149.059814 46841.519531 164.920227 1734.390015 166.086304 827285.3125 276.7258 2072.300049 284.533936 1739.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280479 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)20-15(17(23)19-12(3)18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=GMGUSXUAPVGLJU-LBBQAWJBSA-N PUBMED=AP_221.mzML:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280479 SCANS=4853 65.113724 1321.0 67.514427 1412.0 75.663803 1412.780029 86.097168 14867.089844 103.054573 4899.390137 119.073402 4439.430176 120.081047 57644.640625 131.085938 3846.889893 132.101868 2178.560059 146.060379 8505.919922 148.112213 21339.960938 164.070648 3972.689941 192.101898 105459.023438 220.097427 2346.189941 262.560516 1484.300049 354.8703 1701.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016280481 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)20-15(17(23)19-12(3)18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=GMGUSXUAPVGLJU-LBBQAWJBSA-N PUBMED=AP_221.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280481 SCANS=4854 56.067551 1053.310059 56.74297 1323.550049 64.135063 1360.23999 72.044487 1224.180054 86.097031 4528.870117 103.054626 2429.580078 109.861687 1435.01001 119.073502 2161.429932 120.081062 30239.769531 131.0849 2343.26001 146.059998 6534.779785 148.112457 9892.80957 164.070496 4062.540039 192.102005 61078.730469 208.861603 2047.719971 213.522949 1572.699951 214.842102 1265.719971 220.096207 1963.640015 243.262512 1622.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016280483 PEPMASS=229.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O4/c1-3-4-5-8(13)12-7(2)10(16)11-6-9(14)15/h4-5,7H,3,6H2,1-2H3,(H,11,16)(H,12,13)(H,14,15)/b5-4+/t7-/m0/s1 INCHIAUX=YCZGGZZWOXNEMJ-KPJROHGDSA-N PUBMED=AP_221.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280483 SCANS=4855 54.224548 926.830017 57.501431 1119.300049 62.772968 969.880005 73.726013 1045.119995 75.448227 1219.089966 83.060768 1966.72998 85.076538 1979.839966 90.843826 1092.280029 91.094414 1279.47998 111.055771 8875.759766 112.039352 2363.600098 128.070892 1225.199951 129.065948 6891.25 131.026337 1252.609985 139.08638 3944.530029 141.433487 1251.02002 144.080688 4314.22998 155.081085 2170.429932 156.089172 2309.830078 157.097244 20234.060547 159.362122 1220.180054 183.076553 2070.25 184.170044 1407.290039 185.128784 1549.040039 229.119659 6035.080078 229.191437 1599.290039 229.22876 1931.579956 234.519211 1342.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280485 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)18-11(6-7-12(17)20)15(22)19-14(9(2)3)16(23)24/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,14-/m0/s1 INCHIAUX=PBYSGPKTPWUAGP-UCOFZHQHSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280485 SCANS=4856 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280487 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280487 SCANS=4857 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280489 PEPMASS=394.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H31N3O5/c1-13(2)11-18(25)22-16(5-3-4-10-21)19(26)23-17(20(27)28)12-14-6-8-15(24)9-7-14/h6-9,13,16-17,24H,3-5,10-12,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=IHHCYBGRWSFRAR-IRXDYDNUSA-N PUBMED=AP_221.mzML:scan:1856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280489 SCANS=4858 57.71468 1453.439941 69.07077 1764.97998 70.910187 1401.329956 92.553009 1789.709961 102.055519 3129.580078 103.054657 3293.639893 105.070213 2332.0 112.076378 4431.209961 119.073898 4058.600098 120.081047 72032.859375 122.835487 1475.099976 129.102493 11508.490234 131.085739 2144.580078 146.06015 11717.480469 148.11235 20676.740234 158.117538 3581.530029 164.069931 2795.23999 175.143997 16202.969727 192.101898 116224.148438 192.512115 1763.310059 220.096634 5278.379883 259.143951 1787.410034 302.149048 7354.47998 348.191345 15511.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016280491 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280491 SCANS=4859 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280493 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(19-13(21)8-9(2)3)15(22)18-11(16(23)24)6-7-12(17)20/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10-,11-,14-/m0/s1 INCHIAUX=GUNOTMBBDIEXJI-MJVIPROJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280493 SCANS=4860 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280495 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_221.mzML:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280495 SCANS=4861 50.18721 1880.97998 55.167622 1866.079956 59.16613 1818.829956 63.301361 1831.660034 66.092781 1874.439941 69.070572 4017.060059 69.32235 2033.280029 72.045021 7876.560059 74.097198 12649.639648 100.076241 28356.630859 120.877113 2174.939941 128.106445 2568.320068 133.101685 2364.22998 142.122818 5309.319824 156.137894 4936.830078 165.083786 2447.780029 170.153488 3603.929932 184.169693 2721.370117 198.183655 2513.459961 268.939514 2769.679932 295.707245 2557.790039 336.325806 135559.71875 350.339966 4803.560059 523.039429 2460.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016280497 PEPMASS=527.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H54N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)31-23-20-21-26(31)28(33)30-25(24-36)29(34)35/h25-26,36H,2-24H2,1H3,(H,30,33)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=XPVBEEKEUXAQKG-UIOOFZCWSA-N PUBMED=AP_221.mzML:scan:3088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280497 SCANS=4862 50.274021 2106.860107 53.362942 1441.02002 55.85429 1591.119995 55.9744 1482.630005 56.050179 1715.819946 57.070648 1930.589966 58.545719 1560.939941 65.425049 1963.030029 69.421333 1814.349976 71.076477 1871.73999 71.086411 2135.159912 80.116898 1695.709961 81.070709 1743.410034 85.10141 1800.030029 86.09713 4296.029785 87.044548 5314.410156 89.060364 118624.976562 90.063766 20634.740234 90.295631 2018.030029 95.086166 3118.179932 100.112709 24197.269531 101.115822 3742.350098 107.07061 7955.649902 108.073471 1874.130005 113.070732 2184.77002 120.081413 3316.810059 130.086441 7197.009766 133.086044 121779.242188 134.089417 32653.820312 144.080811 25374.349609 151.096542 3871.899902 157.097031 3204.72998 160.076309 4375.629883 161.10733 3830.620117 176.015533 4347.209961 177.018753 2969.389893 177.112122 36034.960938 178.115402 13635.040039 185.092255 3269.47998 195.123001 2255.679932 198.50592 2015.97998 214.180222 8414.889648 215.183182 5709.790039 221.139511 2614.52002 237.518417 2251.110107 239.148407 6853.52002 240.152359 2174.949951 283.176056 5448.680176 284.178864 3904.879883 301.144012 2287.47998 327.200958 29930.109375 328.078644 1992.0 328.204132 30631.960938 333.071136 2099.060059 367.375 2134.280029 423.000793 2243.780029 423.335205 2678.389893 489.956757 2158.840088 527.460999 11222.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016280500 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280500 SCANS=4863 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280502 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280502 SCANS=4864 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280504 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-12(20)18-14(10(2)3)15(22)19-13(21)9-8-11(17)16(23)24/h10-11,14H,4-9,17H2,1-3H3,(H,18,20)(H,23,24)(H,19,21,22)/t11-,14-/m0/s1 INCHIAUX=NGPWKCWYHLECHB-FZMZJTMJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280504 SCANS=4865 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280505 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280505 SCANS=4866 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280508 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280508 SCANS=4867 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280510 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280510 SCANS=4868 74.00676 12227.889648 74.024223 1979.27002 74.169891 1279.959961 86.097054 7154.810059 88.753387 1582.900024 91.054642 1909.660034 92.01693 5938.080078 105.978363 2130.050049 117.996201 2678.75 119.049187 5681.490234 120.011757 22574.859375 120.084557 1319.099976 120.995682 2020.650024 122.027283 4233.439941 123.044228 9887.75 127.702293 1330.819946 131.993103 2769.909912 132.102005 7068.569824 136.00589 1812.390015 136.075714 30342.910156 137.694778 1495.349976 144.013458 5401.930176 144.997986 2694.820068 146.027557 1925.780029 147.044067 4918.620117 148.042511 8807.030273 159.951202 2409.550049 164.00116 20268.199219 164.037216 2695.27002 165.054871 22411.240234 177.963379 2729.850098 177.999146 12841.389648 182.081207 21941.710938 182.195862 1413.869995 190.943161 1596.5 192.032593 48182.140625 192.049561 2926.810059 194.048798 9578.429688 195.02655 1557.069946 205.994705 1645.199951 212.076981 1834.430054 214.09108 1519.22998 224.004745 1899.550049 240.231033 2896.689941 267.010406 1770.869995 267.04715 5656.5 268.263397 3287.659912 313.051483 3554.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016280512 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-12(20)18-13(21)8-11(17)15(22)19-14(16(23)24)10(4)6-2/h9-11,14H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t9?,10-,11-,14-/m0/s1 INCHIAUX=VCTXFTUPNBCSAD-BPSLWTDRSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280512 SCANS=4869 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280514 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_221.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280514 SCANS=4870 63.60289 1514.140015 67.997833 1186.349976 69.176369 1164.619995 71.086372 32343.640625 81.070374 3412.969971 86.379791 1541.849976 91.055 2227.679932 93.070427 4237.410156 95.08606 1942.25 96.836273 1565.150024 99.080978 18515.779297 109.520287 1598.880005 113.467278 1529.660034 117.070953 2343.0 119.086021 1884.930054 121.065086 191084.6875 130.588821 1965.319946 143.073288 1916.310059 144.080887 154317.53125 146.060364 4733.709961 147.116638 4141.370117 161.107178 9099.650391 164.070587 214441.125 165.126831 3260.620117 199.144485 6439.77002 219.138245 3628.699951 262.143768 245185.0625 280.154877 2704.300049 283.317871 1717.400024 308.199036 3118.139893 325.151764 2373.360107 325.226898 7412.72998 325.328217 3249.719971 337.444702 1615.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016280516 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-12(20)18-13(21)9-8-11(17)15(22)19-14(10(2)3)16(23)24/h10-11,14H,4-9,17H2,1-3H3,(H,19,22)(H,23,24)(H,18,20,21)/t11-,14-/m0/s1 INCHIAUX=DRXMCAMAIJEVAX-FZMZJTMJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280516 SCANS=4871 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280518 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280518 SCANS=4872 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280520 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-13(21)19-14(10(4)6-2)15(22)18-11(16(23)24)8-12(17)20/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t9?,10-,11+,14-/m1/s1 INCHIAUX=CFOBENFZRKLYFH-UWFZAAFLSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280520 SCANS=4873 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280522 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-13(21)18-11(8-12(17)20)15(22)19-14(16(23)24)10(4)6-2/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t9?,10-,11-,14-/m0/s1 INCHIAUX=JYIJGPQIJFBRRA-BPSLWTDRSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280522 SCANS=4874 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280524 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_221.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280524 SCANS=4875 52.562599 1696.150024 58.24987 1636.199951 58.398949 1486.560059 64.954086 1681.23999 71.086342 125445.242188 71.089973 5834.77002 73.029213 10345.490234 74.00676 14667.780273 74.024399 29887.130859 74.99012 2208.800049 76.022011 5060.970215 78.984879 2039.52002 83.854652 1830.02002 88.039513 4785.709961 92.016472 6333.759766 97.064934 3689.409912 99.08091 48307.390625 99.325798 2196.959961 102.382294 2046.22998 102.984734 8865.429688 105.000633 2878.550049 116.106667 2096.149902 120.011673 76658.40625 120.995689 120133.882812 122.027283 128966.34375 124.11232 36824.808594 131.993469 5243.060059 136.972321 10376.219727 140.107162 2804.639893 145.019043 2557.01001 151.983536 181309.21875 153.999146 51584.269531 156.137848 4320.859863 168.101852 35378.171875 172.079056 45764.128906 177.999054 30894.570312 186.112152 23369.390625 195.025848 33958.589844 205.994751 2165.419922 218.084518 988162.25 220.100189 105175.710938 223.019699 4778.790039 226.092545 2049.22998 238.106888 2440.72998 241.030945 314004.71875 265.115753 2395.189941 293.09726 16971.880859 311.084503 2266.23999 311.120972 3000.899902 339.112915 79236.53125 339.18222 7800.390137 362.916046 2200.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016280526 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)16-8-5-4-7-11(15)14(21)17-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=RSUGCSBJPXURJD-DTIOYNMSSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280526 SCANS=4876 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280528 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-aspartate_L-valine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-4-5-6-7-8-9-10-11-12-16(23)21-15(19(25)26)13-17(24)22-18(14(2)3)20(27)28/h4,14-15,18H,1,5-13H2,2-3H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/p-1/t15-,18-/m0/s1 INCHIAUX=YEQWMZPGNGMTPD-YJBOKZPZSA-M PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280528 SCANS=4877 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280530 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-13(21)19-14(10(3)5-2)15(22)18-11(16(23)24)9-12(17)20/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10-,11+,14-/m1/s1 INCHIAUX=ZNDZCRCDLFYVOE-UHIISALHSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280530 SCANS=4878 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280532 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZCIAOLNZRJENOT-WFASDCNBSA-N PUBMED=AP_221.mzML:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280532 SCANS=4879 65.113724 1321.0 67.514427 1412.0 75.663803 1412.780029 86.097168 14867.089844 103.054573 4899.390137 119.073402 4439.430176 120.081047 57644.640625 131.085938 3846.889893 132.101868 2178.560059 146.060379 8505.919922 148.112213 21339.960938 164.070648 3972.689941 192.101898 105459.023438 220.097427 2346.189941 262.560516 1484.300049 354.8703 1701.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016280535 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZCIAOLNZRJENOT-WFASDCNBSA-N PUBMED=AP_221.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280535 SCANS=4880 56.067551 1053.310059 56.74297 1323.550049 64.135063 1360.23999 72.044487 1224.180054 86.097031 4528.870117 103.054626 2429.580078 109.861687 1435.01001 119.073502 2161.429932 120.081062 30239.769531 131.0849 2343.26001 146.059998 6534.779785 148.112457 9892.80957 164.070496 4062.540039 192.102005 61078.730469 208.861603 2047.719971 213.522949 1572.699951 214.842102 1265.719971 220.096207 1963.640015 243.262512 1622.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016280537 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)19-12(3)17(23)20-15(18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=RMPPRMPPAUSLEC-LBBQAWJBSA-N PUBMED=AP_221.mzML:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280537 SCANS=4881 65.113724 1321.0 67.514427 1412.0 75.663803 1412.780029 86.097168 14867.089844 103.054573 4899.390137 119.073402 4439.430176 120.081047 57644.640625 131.085938 3846.889893 132.101868 2178.560059 146.060379 8505.919922 148.112213 21339.960938 164.070648 3972.689941 192.101898 105459.023438 220.097427 2346.189941 262.560516 1484.300049 354.8703 1701.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016280539 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)19-12(3)17(23)20-15(18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=RMPPRMPPAUSLEC-LBBQAWJBSA-N PUBMED=AP_221.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280539 SCANS=4882 56.067551 1053.310059 56.74297 1323.550049 64.135063 1360.23999 72.044487 1224.180054 86.097031 4528.870117 103.054626 2429.580078 109.861687 1435.01001 119.073502 2161.429932 120.081062 30239.769531 131.0849 2343.26001 146.059998 6534.779785 148.112457 9892.80957 164.070496 4062.540039 192.102005 61078.730469 208.861603 2047.719971 213.522949 1572.699951 214.842102 1265.719971 220.096207 1963.640015 243.262512 1622.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016280541 PEPMASS=527.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBENHHHUKSESFB-ZZMAAMMKSA-N PUBMED=AP_221.mzML:scan:3088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280541 SCANS=4883 50.274021 2106.860107 53.362942 1441.02002 55.85429 1591.119995 55.9744 1482.630005 56.050179 1715.819946 57.070648 1930.589966 58.545719 1560.939941 65.425049 1963.030029 69.421333 1814.349976 71.076477 1871.73999 71.086411 2135.159912 80.116898 1695.709961 81.070709 1743.410034 85.10141 1800.030029 86.09713 4296.029785 87.044548 5314.410156 89.060364 118624.976562 90.063766 20634.740234 90.295631 2018.030029 95.086166 3118.179932 100.112709 24197.269531 101.115822 3742.350098 107.07061 7955.649902 108.073471 1874.130005 113.070732 2184.77002 120.081413 3316.810059 130.086441 7197.009766 133.086044 121779.242188 134.089417 32653.820312 144.080811 25374.349609 151.096542 3871.899902 157.097031 3204.72998 160.076309 4375.629883 161.10733 3830.620117 176.015533 4347.209961 177.018753 2969.389893 177.112122 36034.960938 178.115402 13635.040039 185.092255 3269.47998 195.123001 2255.679932 198.50592 2015.97998 214.180222 8414.889648 215.183182 5709.790039 221.139511 2614.52002 237.518417 2251.110107 239.148407 6853.52002 240.152359 2174.949951 283.176056 5448.680176 284.178864 3904.879883 301.144012 2287.47998 327.200958 29930.109375 328.078644 1992.0 328.204132 30631.960938 333.071136 2099.060059 367.375 2134.280029 423.000793 2243.780029 423.335205 2678.389893 489.956757 2158.840088 527.460999 11222.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016280543 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=VZUIYHVPODNAGB-WFASDCNBSA-N PUBMED=AP_221.mzML:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280543 SCANS=4884 65.113724 1321.0 67.514427 1412.0 75.663803 1412.780029 86.097168 14867.089844 103.054573 4899.390137 119.073402 4439.430176 120.081047 57644.640625 131.085938 3846.889893 132.101868 2178.560059 146.060379 8505.919922 148.112213 21339.960938 164.070648 3972.689941 192.101898 105459.023438 220.097427 2346.189941 262.560516 1484.300049 354.8703 1701.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016280545 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=VZUIYHVPODNAGB-WFASDCNBSA-N PUBMED=AP_221.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280545 SCANS=4885 56.067551 1053.310059 56.74297 1323.550049 64.135063 1360.23999 72.044487 1224.180054 86.097031 4528.870117 103.054626 2429.580078 109.861687 1435.01001 119.073502 2161.429932 120.081062 30239.769531 131.0849 2343.26001 146.059998 6534.779785 148.112457 9892.80957 164.070496 4062.540039 192.102005 61078.730469 208.861603 2047.719971 213.522949 1572.699951 214.842102 1265.719971 220.096207 1963.640015 243.262512 1622.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016280548 PEPMASS=376.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-JKSUJKDBSA-N PUBMED=AP_221.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280548 SCANS=4886 54.406502 1306.160034 58.624069 1326.349976 70.551903 1320.579956 87.897873 1474.630005 88.112778 32456.179688 89.039078 3028.669922 96.766502 1596.430054 115.302437 1545.77002 116.049767 5371.899902 118.065712 8397.530273 125.743462 1602.290039 132.044357 1746.23999 134.060165 5791.290039 144.044525 91253.601562 144.081009 5388.759766 144.101166 2103.080078 145.064468 2112.360107 146.058853 2278.219971 160.075378 3800.320068 162.055054 13508.480469 162.09108 4568.560059 172.075668 35469.109375 187.086716 4431.220215 188.034317 303988.65625 189.102325 6039.279785 197.07045 2180.699951 200.07103 41271.320312 215.081528 67296.023438 216.065582 129017.460938 219.134018 1765.97998 243.076355 23288.859375 261.123535 6676.149902 287.17572 5546.120117 295.478638 1986.27002 330.143951 34142.890625 330.180969 58974.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016280550 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_221.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280550 SCANS=4887 50.264061 1207.469971 69.070587 1828.569946 84.044884 1437.810059 84.960449 1339.699951 86.097099 112738.382812 92.552757 2885.719971 132.102066 120706.34375 140.03418 4389.740234 158.044998 9871.259766 174.742661 1399.22998 232.220184 1325.790039 234.065079 2750.870117 251.787811 1310.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016280552 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)19-13(9(2)3)15(22)18-11(16(23)24)7-8-12(17)20/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10?,11-,13-/m0/s1 INCHIAUX=HOKYFZXPODSQFM-KUNJKIHDSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280552 SCANS=4888 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280554 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)19-13(9(3)6-2)15(22)18-12(20)8-11(17)16(23)24/h9-11,13H,5-8,17H2,1-4H3,(H,19,21)(H,23,24)(H,18,20,22)/t9-,10?,11+,13-/m1/s1 INCHIAUX=XSMNTRVOJMNJNV-JERFEKOUSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280554 SCANS=4889 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280555 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(15-11(16)5-6-20-4)12(17)14-9(3)13(18)19/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=ZYDANUUPVLIHDL-UWVGGRQHSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280555 SCANS=4890 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280558 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_221.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280558 SCANS=4891 74.00676 12227.889648 74.024223 1979.27002 74.169891 1279.959961 86.097054 7154.810059 88.753387 1582.900024 91.054642 1909.660034 92.01693 5938.080078 105.978363 2130.050049 117.996201 2678.75 119.049187 5681.490234 120.011757 22574.859375 120.084557 1319.099976 120.995682 2020.650024 122.027283 4233.439941 123.044228 9887.75 127.702293 1330.819946 131.993103 2769.909912 132.102005 7068.569824 136.00589 1812.390015 136.075714 30342.910156 137.694778 1495.349976 144.013458 5401.930176 144.997986 2694.820068 146.027557 1925.780029 147.044067 4918.620117 148.042511 8807.030273 159.951202 2409.550049 164.00116 20268.199219 164.037216 2695.27002 165.054871 22411.240234 177.963379 2729.850098 177.999146 12841.389648 182.081207 21941.710938 182.195862 1413.869995 190.943161 1596.5 192.032593 48182.140625 192.049561 2926.810059 194.048798 9578.429688 195.02655 1557.069946 205.994705 1645.199951 212.076981 1834.430054 214.09108 1519.22998 224.004745 1899.550049 240.231033 2896.689941 267.010406 1770.869995 267.04715 5656.5 268.263397 3287.659912 313.051483 3554.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016280560 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)18-11(8-12(17)20)15(22)19-13(16(23)24)9(3)6-2/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t9-,10?,11-,13-/m0/s1 INCHIAUX=VGOSGNUFNBVRHF-KIHYYIAASA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280560 SCANS=4892 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280562 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_221.mzML:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280562 SCANS=4893 51.121422 1237.540039 64.479233 1307.619995 79.675858 1212.349976 89.039124 2234.689941 116.049759 4020.26001 119.300659 1313.869995 128.95343 1810.0 134.060593 2257.540039 144.044479 37389.078125 149.047836 1838.699951 162.05452 4168.990234 188.034256 108748.539062 204.872681 1388.689941 211.08699 1415.569946 216.065582 35871.320312 254.820114 1314.709961 260.371979 1381.030029 298.968231 1822.5 304.508759 1472.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016280564 PEPMASS=341.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-methionine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)18-10-6-7-13(18)15(20)17-12(16(21)22)9-11-23-2/h1,12-13H,4-11H2,2H3,(H,17,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=RHOGOAFUKYYEEH-STQMWFEESA-N PUBMED=AP_221.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280564 SCANS=4894 56.050461 7905.939941 61.011532 87475.367188 84.081558 2432.610107 90.977058 4988.970215 91.054749 4335.540039 93.070419 8518.759766 95.049538 2098.830078 100.039619 3309.389893 101.071312 2156.689941 102.941559 1366.930054 103.054672 5457.790039 104.053383 4864.540039 116.071007 8122.169922 121.065018 223768.546875 127.050217 7196.939941 128.070724 139072.8125 130.032181 3675.620117 138.091324 49875.839844 145.060226 2093.689941 146.081161 15331.129883 158.026688 6060.830078 173.091919 33524.441406 176.073959 223478.78125 191.893112 1521.670044 204.069092 2334.320068 204.956177 2363.929932 247.107513 9425.969727 264.591736 1490.189941 276.091278 1888.130005 293.117401 3229.389893 293.149506 55637.648438 295.110443 4035.800049 341.153168 2491.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016280566 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(15(21)22)16-14(20)12(17-13(19)10(2)18)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=RIHWQGBSWQKVNN-CABZTGNLSA-N PUBMED=AP_221.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280566 SCANS=4895 50.416672 960.02002 51.716751 1143.390015 58.733082 1270.26001 91.424858 1392.790039 101.888901 1384.709961 106.095917 1356.569946 115.055054 1600.939941 129.070312 4003.610107 130.065216 14117.80957 142.065918 3152.26001 144.080902 12875.139648 146.060532 2132.199951 154.065643 5495.040039 156.044724 2380.300049 156.081299 5583.890137 158.060043 63176.539062 158.096848 4241.129883 162.055801 2996.889893 170.060104 25470.289062 172.075699 50557.578125 174.0401 1959.420044 174.055069 49809.921875 186.0914 14694.209961 198.054947 9630.540039 200.070602 68893.453125 200.107834 6132.72998 216.067001 5607.339844 228.103012 5546.160156 230.081451 3107.189941 244.060638 9580.469727 262.070892 3742.550049 272.091797 48322.460938 290.102051 13066.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016280568 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280568 SCANS=4896 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280570 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)19-12(3)17(23)20-15(18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=QIFMMMQOWAMFTO-LBBQAWJBSA-N PUBMED=AP_221.mzML:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280570 SCANS=4897 65.113724 1321.0 67.514427 1412.0 75.663803 1412.780029 86.097168 14867.089844 103.054573 4899.390137 119.073402 4439.430176 120.081047 57644.640625 131.085938 3846.889893 132.101868 2178.560059 146.060379 8505.919922 148.112213 21339.960938 164.070648 3972.689941 192.101898 105459.023438 220.097427 2346.189941 262.560516 1484.300049 354.8703 1701.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016280573 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)19-12(3)17(23)20-15(18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=QIFMMMQOWAMFTO-LBBQAWJBSA-N PUBMED=AP_221.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280573 SCANS=4898 56.067551 1053.310059 56.74297 1323.550049 64.135063 1360.23999 72.044487 1224.180054 86.097031 4528.870117 103.054626 2429.580078 109.861687 1435.01001 119.073502 2161.429932 120.081062 30239.769531 131.0849 2343.26001 146.059998 6534.779785 148.112457 9892.80957 164.070496 4062.540039 192.102005 61078.730469 208.861603 2047.719971 213.522949 1572.699951 214.842102 1265.719971 220.096207 1963.640015 243.262512 1622.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016280575 PEPMASS=388.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_221.mzML:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280575 SCANS=4899 52.542061 1209.550049 54.063419 1351.02002 69.630997 1345.23999 71.086212 2583.530029 72.081467 5092.689941 75.542648 1506.920044 89.060181 2755.51001 94.708389 1568.680054 95.060913 7060.560059 98.51223 1456.439941 99.0812 2067.570068 102.055229 3445.719971 112.086929 8695.030273 113.071404 8192.769531 116.158363 1457.5 127.086807 3125.879883 130.086411 3937.02002 133.086029 3054.139893 145.060883 2730.360107 155.117859 28533.939453 165.615311 1544.719971 170.154114 6965.009766 172.14505 1883.969971 173.092072 3576.929932 198.123734 55026.769531 227.138885 20835.550781 244.165543 21269.880859 319.185181 1612.859985 342.238525 25922.039062 370.285583 7582.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016280577 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_221.mzML:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280577 SCANS=4900 51.70409 1365.819946 56.59333 1417.579956 60.168121 1599.26001 60.22356 1555.290039 61.238129 1321.280029 66.405502 1414.199951 67.561638 1423.849976 69.759506 1260.630005 71.086273 6236.72998 72.448532 1502.01001 98.060783 1910.119995 99.081062 3009.52002 102.055992 1859.390015 106.115402 1435.47998 113.071281 12337.599609 126.093277 1453.52002 127.086288 1920.630005 127.130173 1771.640015 130.086472 3189.060059 133.086151 3791.98999 155.11824 15792.30957 156.138397 30018.580078 158.571152 1514.660034 198.12384 119795.703125 199.107498 4651.390137 227.139465 5126.430176 244.165024 13471.400391 273.181366 1656.150024 290.208862 2161.780029 293.172119 1690.890015 296.196289 8528.150391 342.239044 15953.629883 388.143951 4447.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016280579 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_221.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280579 SCANS=4901 74.00676 12227.889648 74.024223 1979.27002 74.169891 1279.959961 86.097054 7154.810059 88.753387 1582.900024 91.054642 1909.660034 92.01693 5938.080078 105.978363 2130.050049 117.996201 2678.75 119.049187 5681.490234 120.011757 22574.859375 120.084557 1319.099976 120.995682 2020.650024 122.027283 4233.439941 123.044228 9887.75 127.702293 1330.819946 131.993103 2769.909912 132.102005 7068.569824 136.00589 1812.390015 136.075714 30342.910156 137.694778 1495.349976 144.013458 5401.930176 144.997986 2694.820068 146.027557 1925.780029 147.044067 4918.620117 148.042511 8807.030273 159.951202 2409.550049 164.00116 20268.199219 164.037216 2695.27002 165.054871 22411.240234 177.963379 2729.850098 177.999146 12841.389648 182.081207 21941.710938 182.195862 1413.869995 190.943161 1596.5 192.032593 48182.140625 192.049561 2926.810059 194.048798 9578.429688 195.02655 1557.069946 205.994705 1645.199951 212.076981 1834.430054 214.09108 1519.22998 224.004745 1899.550049 240.231033 2896.689941 267.010406 1770.869995 267.04715 5656.5 268.263397 3287.659912 313.051483 3554.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016280581 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-12(20)18-14(10(4)6-2)15(22)19-13(21)8-11(17)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,18,20)(H,23,24)(H,19,21,22)/t9?,10-,11-,14-/m0/s1 INCHIAUX=POXXWWVNPQJBEC-BPSLWTDRSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280581 SCANS=4902 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280583 PEPMASS=257.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-alanine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H16N2O5/c1-4-5-8(15)12-6(2)10(16)13-9(7(3)14)11(17)18/h6-7,9,14H,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t6-,7+,9-/m0/s1 INCHIAUX=PYCRNLLGOIGQJX-OOZYFLPDSA-N PUBMED=AP_221.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280583 SCANS=4903 51.283989 984.0 55.018742 10626.980469 62.764709 1191.0 68.050423 1984.140015 69.070633 1379.660034 69.782242 1057.079956 70.06591 1908.930054 79.899887 1293.189941 84.045181 1389.170044 97.065338 72245.226562 100.039703 3990.689941 111.055817 2570.199951 113.071274 9231.240234 115.087143 6272.060059 118.403061 1324.380005 120.987152 1554.52002 128.070755 5860.0 139.050156 1438.939941 139.086502 4070.030029 141.101883 2622.070068 157.097107 7421.399902 171.581558 1261.339966 181.124649 1341.530029 185.091766 12186.759766 185.129013 4677.910156 211.144028 85223.25 221.726105 1305.839966 240.195953 1335.47998 257.111877 3118.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016280585 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)8-13(21)19-14(9(2)3)15(22)18-11(16(23)24)6-7-12(17)20/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t10?,11-,14-/m0/s1 INCHIAUX=JHCRGOIYWWPPDV-UCOFZHQHSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280585 SCANS=4904 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280588 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_221.mzML:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280588 SCANS=4905 52.302429 1114.560059 55.055111 7509.52002 58.983101 1334.819946 68.923218 1297.819946 77.154549 1543.650024 83.045158 2502.139893 83.049843 29637.289062 85.679848 1280.339966 108.081161 1704.380005 120.995827 12695.75 122.027191 6307.430176 152.070511 2759.51001 156.047012 1668.670044 164.297272 1350.339966 168.098877 1625.290039 170.080734 2542.439941 177.99971 1863.180054 185.253738 1428.680054 195.025269 1706.410034 202.053146 80072.726562 204.069138 8362.820312 206.121201 1518.439941 238.098022 2713.580078 323.071014 1602.170044 323.189941 1621.160034 END IONS BEGIN IONS TITLE=CCMSLIB00016280590 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_221.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280590 SCANS=4906 53.039501 1642.890015 55.969002 1328.630005 63.708012 1628.47998 64.135674 1908.920044 76.916206 1458.109985 77.039528 2584.790039 78.247513 1762.660034 89.352173 1499.219971 91.054802 30152.460938 93.070503 72226.75 95.049843 13191.730469 103.054749 46403.160156 105.045258 4664.310059 105.070953 2210.540039 107.04982 2047.079956 119.049187 5791.959961 121.065079 1086612.75 135.044006 4316.430176 146.060211 20748.460938 147.043976 5682.72998 149.096298 48713.488281 164.070587 472999.71875 165.054626 22627.539062 192.083786 1862.26001 192.086761 987.190002 192.101913 47204.671875 193.085983 127830.4375 198.18512 5086.339844 208.06044 84998.273438 226.071487 4452.700195 236.091675 742913.25 238.143158 2149.26001 254.101913 7279.439941 282.132599 13410.150391 323.742889 1899.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016280592 PEPMASS=229.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O4/c1-3-4-5-8(13)12-7(2)10(16)11-6-9(14)15/h3,7H,1,4-6H2,2H3,(H,11,16)(H,12,13)(H,14,15)/t7-/m0/s1 INCHIAUX=NLDKNJNECSRHMU-ZETCQYMHSA-N PUBMED=AP_221.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280592 SCANS=4907 54.224548 926.830017 57.501431 1119.300049 62.772968 969.880005 73.726013 1045.119995 75.448227 1219.089966 83.060768 1966.72998 85.076538 1979.839966 90.843826 1092.280029 91.094414 1279.47998 111.055771 8875.759766 112.039352 2363.600098 128.070892 1225.199951 129.065948 6891.25 131.026337 1252.609985 139.08638 3944.530029 141.433487 1251.02002 144.080688 4314.22998 155.081085 2170.429932 156.089172 2309.830078 157.097244 20234.060547 159.362122 1220.180054 183.076553 2070.25 184.170044 1407.290039 185.128784 1549.040039 229.119659 6035.080078 229.191437 1599.290039 229.22876 1931.579956 234.519211 1342.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280594 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)14-10(7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=WEPATOKMELUEIQ-WEDXCCLWSA-N PUBMED=AP_221.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280594 SCANS=4908 56.050282 2028.839966 64.154739 1242.75 76.86554 1260.27002 82.065338 1529.699951 84.081444 45459.230469 87.386101 1270.819946 89.898659 1218.819946 98.060738 2797.050049 100.076218 7985.290039 110.060669 4105.5 112.112122 7505.720215 127.086594 18734.179688 128.070816 60745.171875 153.06636 8411.459961 156.10199 162567.6875 159.091141 2780.110107 161.059647 3775.330078 161.079376 1802.390015 175.086716 2454.919922 176.070526 2933.179932 186.091751 2371.860107 188.071136 2465.969971 193.097321 1708.26001 199.108063 8061.649902 245.112335 4371.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280596 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_221.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280596 SCANS=4909 53.166409 1556.75 63.670139 1385.189941 66.421143 1791.109985 67.755951 1375.369995 77.039307 2209.300049 79.054878 5056.25 87.100616 1892.140015 90.844742 1970.359985 91.054962 5088.02002 92.547989 3437.659912 93.070427 9986.679688 95.049118 2508.540039 103.047707 3302.72998 103.054688 62671.519531 107.04953 19001.25 120.081093 1486782.375 131.040161 3506.51001 131.049286 44579.378906 149.059814 46841.519531 164.920227 1734.390015 166.086304 827285.3125 276.7258 2072.300049 284.533936 1739.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280598 PEPMASS=394.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H31N3O5/c1-13(2)11-18(25)22-17(12-14-6-8-15(24)9-7-14)19(26)23-16(20(27)28)5-3-4-10-21/h6-9,13,16-17,24H,3-5,10-12,21H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=CFRRPPNBZKEFJR-IRXDYDNUSA-N PUBMED=AP_221.mzML:scan:1856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280598 SCANS=4910 57.71468 1453.439941 69.07077 1764.97998 70.910187 1401.329956 92.553009 1789.709961 102.055519 3129.580078 103.054657 3293.639893 105.070213 2332.0 112.076378 4431.209961 119.073898 4058.600098 120.081047 72032.859375 122.835487 1475.099976 129.102493 11508.490234 131.085739 2144.580078 146.06015 11717.480469 148.11235 20676.740234 158.117538 3581.530029 164.069931 2795.23999 175.143997 16202.969727 192.101898 116224.148438 192.512115 1763.310059 220.096634 5278.379883 259.143951 1787.410034 302.149048 7354.47998 348.191345 15511.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016280600 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280600 SCANS=4911 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280602 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280602 SCANS=4912 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280604 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GVBSDQLAATXTIO-CFGJQEBVSA-N PUBMED=AP_221.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280604 SCANS=4913 56.050282 2028.839966 64.154739 1242.75 76.86554 1260.27002 82.065338 1529.699951 84.081444 45459.230469 87.386101 1270.819946 89.898659 1218.819946 98.060738 2797.050049 100.076218 7985.290039 110.060669 4105.5 112.112122 7505.720215 127.086594 18734.179688 128.070816 60745.171875 153.06636 8411.459961 156.10199 162567.6875 159.091141 2780.110107 161.059647 3775.330078 161.079376 1802.390015 175.086716 2454.919922 176.070526 2933.179932 186.091751 2371.860107 188.071136 2465.969971 193.097321 1708.26001 199.108063 8061.649902 245.112335 4371.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280607 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280607 SCANS=4914 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280609 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280609 SCANS=4915 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280610 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280610 SCANS=4916 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280613 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-aspartic acid_L-valine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H34N2O6/c1-4-5-6-7-8-9-10-11-12-16(23)21-15(13-17(24)25)19(26)22-18(14(2)3)20(27)28/h4,14-15,18H,1,5-13H2,2-3H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/t15-,18-/m0/s1 INCHIAUX=DDZDLIVDMPPQFM-YJBOKZPZSA-N PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280613 SCANS=4917 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280615 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280615 SCANS=4918 74.00676 12227.889648 74.024223 1979.27002 74.169891 1279.959961 86.097054 7154.810059 88.753387 1582.900024 91.054642 1909.660034 92.01693 5938.080078 105.978363 2130.050049 117.996201 2678.75 119.049187 5681.490234 120.011757 22574.859375 120.084557 1319.099976 120.995682 2020.650024 122.027283 4233.439941 123.044228 9887.75 127.702293 1330.819946 131.993103 2769.909912 132.102005 7068.569824 136.00589 1812.390015 136.075714 30342.910156 137.694778 1495.349976 144.013458 5401.930176 144.997986 2694.820068 146.027557 1925.780029 147.044067 4918.620117 148.042511 8807.030273 159.951202 2409.550049 164.00116 20268.199219 164.037216 2695.27002 165.054871 22411.240234 177.963379 2729.850098 177.999146 12841.389648 182.081207 21941.710938 182.195862 1413.869995 190.943161 1596.5 192.032593 48182.140625 192.049561 2926.810059 194.048798 9578.429688 195.02655 1557.069946 205.994705 1645.199951 212.076981 1834.430054 214.09108 1519.22998 224.004745 1899.550049 240.231033 2896.689941 267.010406 1770.869995 267.04715 5656.5 268.263397 3287.659912 313.051483 3554.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016280617 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280617 SCANS=4919 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280620 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280620 SCANS=4920 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280622 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280622 SCANS=4921 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280624 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-leucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)7-13(20)19-14(21)8-11(17)15(22)18-12(16(23)24)6-9(2)3/h9-12H,5-8,17H2,1-4H3,(H,18,22)(H,23,24)(H,19,20,21)/t10?,11-,12-/m0/s1 INCHIAUX=DKXJJLTYWQSXTF-RAMGSTBQSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280624 SCANS=4922 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280626 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280626 SCANS=4923 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280628 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280628 SCANS=4924 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280629 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280629 SCANS=4925 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280632 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280632 SCANS=4926 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280634 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=HAJPXGRMBKMAOZ-ABRBJEARSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280634 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280634 SCANS=4927 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280635 PEPMASS=360.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)19-14(12-21)16(23)20-13(17(24)25)9-7-8-11-18/h13-14,21H,2-12,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14+/m0/s1 INCHIAUX=CNFJLAAQQFLCDQ-UONOGXRCSA-N PUBMED=AP_221.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280635 SCANS=4928 69.070717 4623.5 73.579659 1425.099976 74.024292 5477.180176 77.200378 1438.849976 79.079041 1389.780029 86.097076 9746.610352 102.055496 22940.0 103.874992 1387.849976 112.076118 6170.02002 114.127991 2483.090088 121.065132 1960.73999 121.084473 3032.169922 129.102264 13864.179688 130.086288 17107.109375 157.097565 3242.51001 158.117584 140663.453125 172.106522 1522.849976 175.144043 36226.5 178.871399 1880.609985 186.112488 8694.740234 193.105438 1851.359985 194.108582 2515.709961 198.225311 1752.869995 252.193512 1502.650024 268.165253 7639.419922 314.206909 18461.570312 340.504852 1602.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016280638 PEPMASS=360.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)19-14(12-21)16(23)20-13(17(24)25)9-7-8-11-18/h13-14,21H,2-12,18H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14+/m0/s1 INCHIAUX=CNFJLAAQQFLCDQ-UONOGXRCSA-N PUBMED=AP_221.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280638 SCANS=4929 55.70821 1312.150024 86.097038 3477.02002 102.055511 12904.179688 112.076477 1562.150024 114.128098 1400.819946 129.102356 9078.900391 157.097183 2207.429932 158.117523 58383.320312 158.130539 3015.429932 175.144348 9276.990234 186.112747 5158.200195 201.58075 1366.810059 247.01503 1489.569946 258.560913 1501.140015 266.69693 1342.069946 268.165558 5715.049805 314.207916 11696.370117 348.35379 1677.410034 380.951233 1528.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016280640 PEPMASS=388.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280640 SCANS=4930 52.542061 1209.550049 54.063419 1351.02002 69.630997 1345.23999 71.086212 2583.530029 72.081467 5092.689941 75.542648 1506.920044 89.060181 2755.51001 94.708389 1568.680054 95.060913 7060.560059 98.51223 1456.439941 99.0812 2067.570068 102.055229 3445.719971 112.086929 8695.030273 113.071404 8192.769531 116.158363 1457.5 127.086807 3125.879883 130.086411 3937.02002 133.086029 3054.139893 145.060883 2730.360107 155.117859 28533.939453 165.615311 1544.719971 170.154114 6965.009766 172.14505 1883.969971 173.092072 3576.929932 198.123734 55026.769531 227.138885 20835.550781 244.165543 21269.880859 319.185181 1612.859985 342.238525 25922.039062 370.285583 7582.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016280642 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_221.mzML:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280642 SCANS=4931 51.70409 1365.819946 56.59333 1417.579956 60.168121 1599.26001 60.22356 1555.290039 61.238129 1321.280029 66.405502 1414.199951 67.561638 1423.849976 69.759506 1260.630005 71.086273 6236.72998 72.448532 1502.01001 98.060783 1910.119995 99.081062 3009.52002 102.055992 1859.390015 106.115402 1435.47998 113.071281 12337.599609 126.093277 1453.52002 127.086288 1920.630005 127.130173 1771.640015 130.086472 3189.060059 133.086151 3791.98999 155.11824 15792.30957 156.138397 30018.580078 158.571152 1514.660034 198.12384 119795.703125 199.107498 4651.390137 227.139465 5126.430176 244.165024 13471.400391 273.181366 1656.150024 290.208862 2161.780029 293.172119 1690.890015 296.196289 8528.150391 342.239044 15953.629883 388.143951 4447.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016280644 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_221.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280644 SCANS=4932 52.562599 1696.150024 58.24987 1636.199951 58.398949 1486.560059 64.954086 1681.23999 71.086342 125445.242188 71.089973 5834.77002 73.029213 10345.490234 74.00676 14667.780273 74.024399 29887.130859 74.99012 2208.800049 76.022011 5060.970215 78.984879 2039.52002 83.854652 1830.02002 88.039513 4785.709961 92.016472 6333.759766 97.064934 3689.409912 99.08091 48307.390625 99.325798 2196.959961 102.382294 2046.22998 102.984734 8865.429688 105.000633 2878.550049 116.106667 2096.149902 120.011673 76658.40625 120.995689 120133.882812 122.027283 128966.34375 124.11232 36824.808594 131.993469 5243.060059 136.972321 10376.219727 140.107162 2804.639893 145.019043 2557.01001 151.983536 181309.21875 153.999146 51584.269531 156.137848 4320.859863 168.101852 35378.171875 172.079056 45764.128906 177.999054 30894.570312 186.112152 23369.390625 195.025848 33958.589844 205.994751 2165.419922 218.084518 988162.25 220.100189 105175.710938 223.019699 4778.790039 226.092545 2049.22998 238.106888 2440.72998 241.030945 314004.71875 265.115753 2395.189941 293.09726 16971.880859 311.084503 2266.23999 311.120972 3000.899902 339.112915 79236.53125 339.18222 7800.390137 362.916046 2200.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016280646 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280646 SCANS=4933 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280648 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280648 SCANS=4934 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280650 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280650 SCANS=4935 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280652 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280652 SCANS=4936 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280655 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280655 SCANS=4937 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280657 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280657 SCANS=4938 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280659 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-12(20)18-14(10(4)6-2)15(22)19-13(21)8-11(17)16(23)24/h9-11,14H,5-8,17H2,1-4H3,(H,18,20)(H,23,24)(H,19,21,22)/t9?,10-,11+,14-/m1/s1 INCHIAUX=POXXWWVNPQJBEC-UWFZAAFLSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280659 SCANS=4939 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280661 PEPMASS=369.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-histidine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H28N4O5/c1-2-3-4-5-6-7-15(23)20-13(8-12-9-18-11-19-12)16(24)21-14(10-22)17(25)26/h9,11,13-14,22H,2-8,10H2,1H3,(H,18,19)(H,20,23)(H,21,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=PEZNXQIGIBLDLV-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280661 SCANS=4940 51.306999 1163.569946 54.902699 1220.73999 56.050541 1303.890015 56.146931 1232.859985 58.066059 2143.790039 66.023903 1630.869995 69.070778 4851.129883 74.024559 4392.759766 83.061111 3890.72998 86.097412 5555.100098 95.060944 46226.210938 95.066559 3088.52002 102.055382 13606.910156 112.075951 2747.909912 112.087311 36504.089844 112.094566 2086.550049 114.128304 2085.790039 122.071503 8382.030273 123.091972 20450.060547 127.050842 2766.379883 130.086349 11399.30957 140.118607 3850.899902 144.080994 3546.659912 145.085007 3665.72998 155.082092 2895.530029 156.076294 8158.649902 158.117447 46942.929688 167.081802 8844.25 184.108078 128774.976562 194.09288 10396.030273 242.061188 1529.390015 251.149963 10074.419922 279.181305 3664.01001 297.193115 4787.990234 323.172516 3661.110107 369.212646 46115.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016280663 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_221.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280663 SCANS=4941 53.166409 1556.75 63.670139 1385.189941 66.421143 1791.109985 67.755951 1375.369995 77.039307 2209.300049 79.054878 5056.25 87.100616 1892.140015 90.844742 1970.359985 91.054962 5088.02002 92.547989 3437.659912 93.070427 9986.679688 95.049118 2508.540039 103.047707 3302.72998 103.054688 62671.519531 107.04953 19001.25 120.081093 1486782.375 131.040161 3506.51001 131.049286 44579.378906 149.059814 46841.519531 164.920227 1734.390015 166.086304 827285.3125 276.7258 2072.300049 284.533936 1739.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280665 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_221.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280665 SCANS=4942 50.264061 1207.469971 69.070587 1828.569946 84.044884 1437.810059 84.960449 1339.699951 86.097099 112738.382812 92.552757 2885.719971 132.102066 120706.34375 140.03418 4389.740234 158.044998 9871.259766 174.742661 1399.22998 232.220184 1325.790039 234.065079 2750.870117 251.787811 1310.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016280668 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280668 SCANS=4943 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280670 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_221.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280670 SCANS=4944 63.60289 1514.140015 67.997833 1186.349976 69.176369 1164.619995 71.086372 32343.640625 81.070374 3412.969971 86.379791 1541.849976 91.055 2227.679932 93.070427 4237.410156 95.08606 1942.25 96.836273 1565.150024 99.080978 18515.779297 109.520287 1598.880005 113.467278 1529.660034 117.070953 2343.0 119.086021 1884.930054 121.065086 191084.6875 130.588821 1965.319946 143.073288 1916.310059 144.080887 154317.53125 146.060364 4733.709961 147.116638 4141.370117 161.107178 9099.650391 164.070587 214441.125 165.126831 3260.620117 199.144485 6439.77002 219.138245 3628.699951 262.143768 245185.0625 280.154877 2704.300049 283.317871 1717.400024 308.199036 3118.139893 325.151764 2373.360107 325.226898 7412.72998 325.328217 3249.719971 337.444702 1615.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016280672 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-12(20)18-13(21)9-11(17)15(22)19-14(16(23)24)10(3)5-2/h10-11,14H,4-9,17H2,1-3H3,(H,19,22)(H,23,24)(H,18,20,21)/t10-,11-,14-/m0/s1 INCHIAUX=ZCVIUPFWSUVUKO-MJVIPROJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280672 SCANS=4945 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280674 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_221.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280674 SCANS=4946 74.00676 12227.889648 74.024223 1979.27002 74.169891 1279.959961 86.097054 7154.810059 88.753387 1582.900024 91.054642 1909.660034 92.01693 5938.080078 105.978363 2130.050049 117.996201 2678.75 119.049187 5681.490234 120.011757 22574.859375 120.084557 1319.099976 120.995682 2020.650024 122.027283 4233.439941 123.044228 9887.75 127.702293 1330.819946 131.993103 2769.909912 132.102005 7068.569824 136.00589 1812.390015 136.075714 30342.910156 137.694778 1495.349976 144.013458 5401.930176 144.997986 2694.820068 146.027557 1925.780029 147.044067 4918.620117 148.042511 8807.030273 159.951202 2409.550049 164.00116 20268.199219 164.037216 2695.27002 165.054871 22411.240234 177.963379 2729.850098 177.999146 12841.389648 182.081207 21941.710938 182.195862 1413.869995 190.943161 1596.5 192.032593 48182.140625 192.049561 2926.810059 194.048798 9578.429688 195.02655 1557.069946 205.994705 1645.199951 212.076981 1834.430054 214.09108 1519.22998 224.004745 1899.550049 240.231033 2896.689941 267.010406 1770.869995 267.04715 5656.5 268.263397 3287.659912 313.051483 3554.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016280675 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-4-6-7-8-13(21)18-11(9-12(17)20)15(22)19-14(16(23)24)10(3)5-2/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10-,11-,14-/m0/s1 INCHIAUX=MUPRWJLFUVOPQE-MJVIPROJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280675 SCANS=4947 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280678 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:2890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280678 SCANS=4948 51.884399 1297.27002 54.45863 1543.640015 60.169369 1314.48999 69.03421 1881.72998 69.6717 1265.26001 71.049957 2448.22998 85.201843 1485.459961 87.173309 1470.780029 89.039253 6156.080078 92.049698 2013.910034 95.061028 11433.669922 96.064194 3421.27002 98.060493 6212.330078 99.044571 19166.109375 112.087372 8951.44043 113.090698 2849.189941 116.04985 7072.830078 116.070877 12709.580078 118.065521 6208.560059 120.0811 2292.639893 134.060303 3462.219971 144.044525 86789.46875 149.047012 3058.909912 150.03833 1580.310059 151.096512 2841.5 152.974823 1570.22998 159.091782 2090.959961 162.054947 16686.619141 188.034271 402030.5 189.037445 3560.590088 203.61554 1856.609985 216.065536 276334.71875 234.076035 68828.023438 258.110931 8047.0 296.230438 1734.27002 349.245087 36266.339844 349.307343 18840.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016280680 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-9(3)7-13(21)19-14(10(4)6-2)15(22)18-11(16(23)24)8-12(17)20/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t9?,10-,11-,14-/m0/s1 INCHIAUX=CFOBENFZRKLYFH-BPSLWTDRSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280680 SCANS=4949 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280682 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_221.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280682 SCANS=4950 52.196239 1171.099976 59.116119 1140.77002 66.10714 1098.569946 70.271561 1424.630005 74.060837 1332.959961 84.081299 2526.209961 91.054878 11485.530273 95.049828 7194.830078 103.054626 1981.650024 104.436028 1314.73999 105.350937 1576.359985 105.596802 1280.589966 116.966476 8273.969727 119.049377 32248.830078 123.044258 50309.050781 136.075745 153307.6875 137.98938 2285.199951 139.982376 2003.219971 141.997849 3798.689941 147.044052 23932.599609 153.998154 2669.129883 165.054642 133202.796875 169.992599 1855.119995 172.008316 121934.09375 173.988022 3659.570068 181.993073 2662.189941 182.081146 89605.609375 186.024872 2643.409912 186.995117 3724.580078 197.039902 2009.280029 200.003342 116001.101562 223.018051 1919.27002 227.051437 2614.600098 237.123093 8495.969727 255.045288 5470.439941 255.133804 1936.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280684 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_221.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280684 SCANS=4951 63.60289 1514.140015 67.997833 1186.349976 69.176369 1164.619995 71.086372 32343.640625 81.070374 3412.969971 86.379791 1541.849976 91.055 2227.679932 93.070427 4237.410156 95.08606 1942.25 96.836273 1565.150024 99.080978 18515.779297 109.520287 1598.880005 113.467278 1529.660034 117.070953 2343.0 119.086021 1884.930054 121.065086 191084.6875 130.588821 1965.319946 143.073288 1916.310059 144.080887 154317.53125 146.060364 4733.709961 147.116638 4141.370117 161.107178 9099.650391 164.070587 214441.125 165.126831 3260.620117 199.144485 6439.77002 219.138245 3628.699951 262.143768 245185.0625 280.154877 2704.300049 283.317871 1717.400024 308.199036 3118.139893 325.151764 2373.360107 325.226898 7412.72998 325.328217 3249.719971 337.444702 1615.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016280687 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-11(7-8-12(17)20)15(22)19-13(9(2)3)16(23)24/h9-11,13H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10?,11-,13-/m0/s1 INCHIAUX=GPDCJRJGVAPZEA-KUNJKIHDSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280687 SCANS=4952 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280688 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-5-6-10(4)14(21)18-12(20)8-7-11(17)15(22)19-13(9(2)3)16(23)24/h9-11,13H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t10?,11-,13-/m0/s1 INCHIAUX=OPXIUYMVPVAVCR-KUNJKIHDSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280688 SCANS=4953 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280690 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-7-5-4-6-11(15)14(21)17-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=BLQCHTURDHFMTD-DTIOYNMSSA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280690 SCANS=4954 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280693 PEPMASS=369.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-cysteine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-13(8-11-3-5-12(20)6-4-11)16(22)19-14(9-25)17(23)24/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=HFMGVZMDCKPFCU-KBPBESRZSA-N PUBMED=AP_221.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280693 SCANS=4955 51.162281 1155.680054 55.731281 1367.089966 56.05032 2509.5 82.00338 1378.47998 88.603607 1788.050049 92.547958 2031.390015 93.070557 2076.600098 95.061058 2479.669922 103.054611 3602.649902 104.053146 8307.389648 105.070099 1558.079956 108.991364 1339.420044 112.087273 1914.420044 113.595451 1432.099976 115.443466 1511.810059 119.073021 3157.300049 120.081047 68484.773438 129.041504 1438.300049 133.03186 2681.219971 146.059967 8628.219727 148.112 24155.509766 150.058578 4970.5 164.069763 3667.26001 173.281982 1440.430054 184.107147 3532.929932 186.092346 3386.060059 192.101776 108698.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016280695 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-asparagine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-14(21)18-11(8-10(2)3)15(22)19-12(16(23)24)9-13(17)20/h10-12H,4-9H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=VBHISARYQLLCCV-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280695 SCANS=4956 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280696 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-valine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H29N3O5/c1-4-5-6-7-13(21)18-11(8-9-12(17)20)15(22)19-14(10(2)3)16(23)24/h10-11,14H,4-9H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HPEZOKXCKYIBEE-FZMZJTMJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280696 SCANS=4957 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280699 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(16(23)24)19-15(22)11(17)6-7-12(20)18-13(21)8-9(2)3/h9-11,14H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t10-,11-,14-/m0/s1 INCHIAUX=DRLFXTCRRIWZOM-MJVIPROJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280699 SCANS=4958 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280701 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_221.mzML:scan:3504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280701 SCANS=4959 50.18721 1880.97998 55.167622 1866.079956 59.16613 1818.829956 63.301361 1831.660034 66.092781 1874.439941 69.070572 4017.060059 69.32235 2033.280029 72.045021 7876.560059 74.097198 12649.639648 100.076241 28356.630859 120.877113 2174.939941 128.106445 2568.320068 133.101685 2364.22998 142.122818 5309.319824 156.137894 4936.830078 165.083786 2447.780029 170.153488 3603.929932 184.169693 2721.370117 198.183655 2513.459961 268.939514 2769.679932 295.707245 2557.790039 336.325806 135559.71875 350.339966 4803.560059 523.039429 2460.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016280703 PEPMASS=394.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H31N3O5/c1-13(2)11-18(25)23-17(12-14-6-8-15(24)9-7-14)19(26)22-10-4-3-5-16(21)20(27)28/h6-9,13,16-17,24H,3-5,10-12,21H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=NZTUESGKEGZYOS-IRXDYDNUSA-N PUBMED=AP_221.mzML:scan:1856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280703 SCANS=4960 57.71468 1453.439941 69.07077 1764.97998 70.910187 1401.329956 92.553009 1789.709961 102.055519 3129.580078 103.054657 3293.639893 105.070213 2332.0 112.076378 4431.209961 119.073898 4058.600098 120.081047 72032.859375 122.835487 1475.099976 129.102493 11508.490234 131.085739 2144.580078 146.06015 11717.480469 148.11235 20676.740234 158.117538 3581.530029 164.069931 2795.23999 175.143997 16202.969727 192.101898 116224.148438 192.512115 1763.310059 220.096634 5278.379883 259.143951 1787.410034 302.149048 7354.47998 348.191345 15511.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016280705 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280705 SCANS=4961 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280708 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280708 SCANS=4962 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280710 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280710 SCANS=4963 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280712 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280712 SCANS=4964 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280714 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280714 SCANS=4965 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280716 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-valine_L-aspartic acid (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C20H34N2O6/c1-4-5-6-7-8-9-10-11-12-16(23)22-18(14(2)3)19(26)21-15(20(27)28)13-17(24)25/h4,14-15,18H,1,5-13H2,2-3H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t15-,18-/m0/s1 INCHIAUX=GWQPDJPEFGRVFO-YJBOKZPZSA-N PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280716 SCANS=4966 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280718 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280718 SCANS=4967 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280720 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280720 SCANS=4968 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280723 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280723 SCANS=4969 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280725 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280725 SCANS=4970 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280726 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_221.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280726 SCANS=4971 50.604252 1416.859985 60.962261 1601.449951 71.316368 1689.640015 77.039452 2184.590088 84.081413 5932.5 86.097183 10658.799805 87.285583 1628.890015 91.05484 56660.601562 92.553864 3934.399902 95.049767 24967.820312 98.096413 1771.400024 103.054626 3739.75 107.049713 5324.419922 109.065269 3406.320068 118.065262 4660.580078 119.049477 127995.523438 121.06469 5484.77002 123.044319 206876.71875 130.085983 2318.419922 132.102646 2202.429932 136.075806 677069.125 137.05986 2724.800049 147.044128 102587.210938 160.075943 2218.790039 165.054733 602982.1875 172.075485 4812.399902 173.072571 1859.209961 176.036621 3530.169922 177.186829 2236.209961 182.081268 573572.125 186.021835 3107.51001 188.036606 2507.800049 189.29039 1897.02002 200.06897 2523.889893 204.031586 3826.540039 289.121094 6970.759766 317.116425 22031.710938 346.175568 3397.300049 363.201202 4969.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016280728 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_221.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280728 SCANS=4972 59.154968 1260.290039 63.776871 1045.430054 132.081039 6361.359863 148.076401 1702.140015 159.067917 4525.189941 159.091156 3680.469971 160.07579 59187.839844 160.089172 3063.409912 165.572617 1390.339966 175.086426 4653.109863 188.107208 6419.609863 202.073822 2200.72998 203.081406 38922.480469 231.113464 5077.919922 232.096771 18908.910156 238.095764 1371.25 254.928131 1450.410034 260.937988 1313.140015 275.101379 6866.990234 296.894226 1408.130005 300.971039 1427.800049 329.299683 1362.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280730 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=VHZUELOBSSGTQO-WPRPVWTQSA-N PUBMED=AP_221.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280730 SCANS=4973 56.050282 2028.839966 64.154739 1242.75 76.86554 1260.27002 82.065338 1529.699951 84.081444 45459.230469 87.386101 1270.819946 89.898659 1218.819946 98.060738 2797.050049 100.076218 7985.290039 110.060669 4105.5 112.112122 7505.720215 127.086594 18734.179688 128.070816 60745.171875 153.06636 8411.459961 156.10199 162567.6875 159.091141 2780.110107 161.059647 3775.330078 161.079376 1802.390015 175.086716 2454.919922 176.070526 2933.179932 186.091751 2371.860107 188.071136 2465.969971 193.097321 1708.26001 199.108063 8061.649902 245.112335 4371.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280732 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_221.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280732 SCANS=4974 63.60289 1514.140015 67.997833 1186.349976 69.176369 1164.619995 71.086372 32343.640625 81.070374 3412.969971 86.379791 1541.849976 91.055 2227.679932 93.070427 4237.410156 95.08606 1942.25 96.836273 1565.150024 99.080978 18515.779297 109.520287 1598.880005 113.467278 1529.660034 117.070953 2343.0 119.086021 1884.930054 121.065086 191084.6875 130.588821 1965.319946 143.073288 1916.310059 144.080887 154317.53125 146.060364 4733.709961 147.116638 4141.370117 161.107178 9099.650391 164.070587 214441.125 165.126831 3260.620117 199.144485 6439.77002 219.138245 3628.699951 262.143768 245185.0625 280.154877 2704.300049 283.317871 1717.400024 308.199036 3118.139893 325.151764 2373.360107 325.226898 7412.72998 325.328217 3249.719971 337.444702 1615.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016280734 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280734 SCANS=4975 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280736 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_221.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280736 SCANS=4976 52.562599 1696.150024 58.24987 1636.199951 58.398949 1486.560059 64.954086 1681.23999 71.086342 125445.242188 71.089973 5834.77002 73.029213 10345.490234 74.00676 14667.780273 74.024399 29887.130859 74.99012 2208.800049 76.022011 5060.970215 78.984879 2039.52002 83.854652 1830.02002 88.039513 4785.709961 92.016472 6333.759766 97.064934 3689.409912 99.08091 48307.390625 99.325798 2196.959961 102.382294 2046.22998 102.984734 8865.429688 105.000633 2878.550049 116.106667 2096.149902 120.011673 76658.40625 120.995689 120133.882812 122.027283 128966.34375 124.11232 36824.808594 131.993469 5243.060059 136.972321 10376.219727 140.107162 2804.639893 145.019043 2557.01001 151.983536 181309.21875 153.999146 51584.269531 156.137848 4320.859863 168.101852 35378.171875 172.079056 45764.128906 177.999054 30894.570312 186.112152 23369.390625 195.025848 33958.589844 205.994751 2165.419922 218.084518 988162.25 220.100189 105175.710938 223.019699 4778.790039 226.092545 2049.22998 238.106888 2440.72998 241.030945 314004.71875 265.115753 2395.189941 293.09726 16971.880859 311.084503 2266.23999 311.120972 3000.899902 339.112915 79236.53125 339.18222 7800.390137 362.916046 2200.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016280738 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280738 SCANS=4977 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280740 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280740 SCANS=4978 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280742 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_221.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280742 SCANS=4979 55.055061 13361.679688 55.452782 2849.530029 56.05051 24281.130859 57.03418 3622.600098 58.06596 16174.389648 58.47506 3135.310059 68.050323 19564.720703 69.034286 9472.200195 70.065941 213457.390625 72.081558 70075.3125 73.299843 3902.810059 74.024437 113775.203125 79.055092 3514.300049 80.050323 3319.090088 81.05764 4673.540039 81.070587 8029.319824 82.065697 10903.509766 82.237289 3542.840088 84.045174 7633.22998 84.08149 63088.410156 85.065437 7441.529785 88.284538 2944.48999 93.070541 12439.040039 94.065811 4017.77002 96.044868 17595.5 96.081017 16851.029297 98.060654 49634.53125 98.09697 111285.203125 100.112701 36100.179688 102.055443 241685.828125 108.081306 18955.669922 109.089104 4380.0 110.060791 5939.029785 110.096817 489152.3125 111.055267 3592.850098 112.112694 4702.089844 114.05529 65010.828125 116.070953 482441.78125 124.075729 12053.870117 125.107674 5905.560059 126.091721 3406.280029 128.070801 93426.023438 129.066025 15531.950195 130.086426 38901.160156 136.075516 18175.070312 138.127686 11686.129883 142.086349 679727.4375 144.10199 828048.9375 146.044891 42801.25 153.10228 389526.21875 153.115311 5089.149902 154.086212 76340.046875 154.098267 7199.72998 154.607742 5122.700195 157.097656 8082.259766 162.505722 3781.219971 166.765457 3635.280029 168.101547 5982.930176 168.142685 3892.639893 174.07605 40596.730469 179.081467 164003.421875 181.133484 62189.300781 182.117645 213031.609375 197.092102 46944.550781 199.144119 166931.21875 202.107468 32136.609375 225.123276 630283.3125 227.138458 10331.530273 227.175369 24621.960938 230.701218 3616.929932 237.904037 3485.560059 240.232361 3821.25 271.165161 1265513.625 END IONS BEGIN IONS TITLE=CCMSLIB00016280744 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_221.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280744 SCANS=4980 52.62862 1043.079956 56.05032 2238.659912 58.06588 2193.409912 59.203209 1205.930054 68.050034 1590.800049 70.065964 23081.949219 72.081673 8077.629883 74.024452 13455.269531 77.244827 1541.800049 81.070778 1544.119995 84.081467 5810.089844 96.045097 2126.919922 98.060387 5022.109863 98.097054 10905.099609 100.112473 4030.25 102.055473 22283.820312 108.081322 1901.390015 110.096878 49703.511719 110.104469 2663.02002 111.852997 1465.280029 112.646233 1256.880005 114.05542 7043.160156 116.070953 47799.488281 124.075813 1680.209961 126.924591 1378.430054 128.070755 9519.910156 130.086151 3306.669922 136.075729 1803.849976 142.086395 66900.90625 144.102051 79446.78125 146.04451 2133.340088 153.102341 41656.46875 154.085922 8207.919922 155.884537 1319.579956 170.153564 3397.370117 174.075897 5231.680176 179.081589 15055.599609 181.13353 6329.700195 182.117722 19081.570312 197.092545 3635.050049 199.144089 15106.05957 202.107895 2808.22998 217.513489 1331.98999 225.123215 63931.761719 227.17543 2119.620117 240.231827 3226.22998 271.165314 128648.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016280746 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-aspartic acid_L-valine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-4-5-6-7-8-9-10-11-12-16(23)21-15(19(25)26)13-17(24)22-18(14(2)3)20(27)28/h4,14-15,18H,1,5-13H2,2-3H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t15-,18-/m0/s1 INCHIAUX=YEQWMZPGNGMTPD-YJBOKZPZSA-N PUBMED=AP_221.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280746 SCANS=4981 55.055199 9399.400391 56.167999 1369.089966 57.068352 1630.660034 57.07082 25196.880859 59.049889 1757.329956 69.070648 2073.22998 70.065903 15529.519531 71.069206 4458.450195 71.086212 1441.930054 75.638947 1617.150024 76.022087 2713.98999 78.050003 1437.0 82.112343 1471.319946 83.086304 12982.919922 86.097054 18725.849609 87.100273 4810.740234 88.112717 15988.209961 89.11586 2193.889893 95.085876 2672.070068 98.984863 11174.120117 98.990494 1555.400024 101.090767 2296.610107 101.096626 23081.279297 106.484489 1535.680054 114.408241 1807.0 116.07103 48247.960938 117.074577 11856.679688 117.429848 1426.150024 120.080833 2274.429932 123.115837 1506.930054 125.000076 5205.859863 130.066055 1889.589966 132.080795 4007.939941 142.123367 3251.189941 143.010361 12435.099609 144.080826 35983.988281 158.062637 2491.590088 159.092056 9108.389648 199.073074 66093.882812 202.126526 5773.910156 206.387558 1706.48999 216.101562 6884.72998 230.120407 1632.579956 238.216858 3701.909912 239.220001 5986.180176 243.10022 2277.97998 266.210785 3388.449951 267.215179 2477.600098 276.616974 1883.660034 296.296021 2846.449951 299.161987 16934.75 325.225861 2089.889893 328.348083 4461.970215 329.350555 7147.379883 381.319672 20800.380859 399.232513 10447.709961 399.429535 121134.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016280748 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-10-13(19)17-11(14(20)21)7-5-6-9-15/h11H,2-10,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1 INCHIAUX=CRSVRTLYFDXJSJ-NSHDSACASA-N PUBMED=AP_221.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280748 SCANS=4982 57.070751 1958.890015 58.47646 1172.180054 70.065788 4956.069824 72.081482 4291.359863 74.024437 3130.540039 84.081299 3206.52002 92.54686 1601.349976 95.060799 4713.390137 96.064369 1918.98999 98.096947 4138.839844 102.055359 18116.759766 113.071053 2028.079956 114.054947 1829.459961 116.070992 7316.620117 130.065292 1408.400024 130.086472 26113.060547 131.069214 1870.170044 135.715164 1204.900024 142.086502 20486.580078 144.080429 1940.900024 144.102036 10523.660156 144.113312 1511.560059 148.075729 3147.790039 149.079178 2981.030029 155.117874 13909.5 156.101822 1688.959961 156.138168 9947.610352 156.239334 1651.829956 160.075836 2195.439941 162.091904 1685.920044 163.094513 2252.820068 170.059586 1937.47998 170.798737 1411.790039 172.144394 6460.890137 187.086563 12532.200195 187.144012 29116.699219 190.085556 1989.969971 191.089554 4451.649902 199.144684 1715.579956 201.160172 1767.569946 208.108414 2192.48999 209.110382 2864.560059 212.293518 1615.530029 256.164948 2642.0 256.201538 4705.990234 274.1185 2013.339966 302.147827 17212.740234 302.207214 17525.109375 302.243713 37315.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016280750 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(16-14(20)10(2)18)13(19)17-12(15(21)22)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=LDTIEVRZKOJJSJ-CABZTGNLSA-N PUBMED=AP_221.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280750 SCANS=4983 50.416672 960.02002 51.716751 1143.390015 58.733082 1270.26001 91.424858 1392.790039 101.888901 1384.709961 106.095917 1356.569946 115.055054 1600.939941 129.070312 4003.610107 130.065216 14117.80957 142.065918 3152.26001 144.080902 12875.139648 146.060532 2132.199951 154.065643 5495.040039 156.044724 2380.300049 156.081299 5583.890137 158.060043 63176.539062 158.096848 4241.129883 162.055801 2996.889893 170.060104 25470.289062 172.075699 50557.578125 174.0401 1959.420044 174.055069 49809.921875 186.0914 14694.209961 198.054947 9630.540039 200.070602 68893.453125 200.107834 6132.72998 216.067001 5607.339844 228.103012 5546.160156 230.081451 3107.189941 244.060638 9580.469727 262.070892 3742.550049 272.091797 48322.460938 290.102051 13066.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016280752 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-5-10(4)14(16(23)24)19-15(22)11(6-7-12(17)20)18-13(21)8-9(2)3/h9-11,14H,5-8H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t10-,11-,14-/m0/s1 INCHIAUX=AAELBHIYBSYVBT-MJVIPROJSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280752 SCANS=4984 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280754 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-glutamine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-9(2)7-12(18-14(21)8-10(3)4)15(22)19-13(20)6-5-11(17)16(23)24/h9-12H,5-8,17H2,1-4H3,(H,18,21)(H,23,24)(H,19,20,22)/t11-,12-/m0/s1 INCHIAUX=RZEONWGALPSCLF-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280754 SCANS=4985 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280756 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-isoleucine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29N3O5/c1-5-7-10(4)14(21)18-12(20)8-11(17)15(22)19-13(16(23)24)9(3)6-2/h9-11,13H,5-8,17H2,1-4H3,(H,19,22)(H,23,24)(H,18,20,21)/t9-,10?,11-,13-/m0/s1 INCHIAUX=HQFLTMAPEMUTNV-KIHYYIAASA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280756 SCANS=4986 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280759 PEPMASS=344.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-alanine (known isomers: 55; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H29N3O5/c1-3-4-5-6-7-8-14(21)19-12(9-10-13(17)20)15(22)18-11(2)16(23)24/h11-12H,3-10H2,1-2H3,(H2,17,20)(H,18,22)(H,19,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=IQOAGFVDIMUNCA-RYUDHWBXSA-N PUBMED=AP_221.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280759 SCANS=4987 54.747101 1234.849976 56.68047 1246.670044 62.880329 1300.459961 71.086166 6088.790039 74.962021 1142.939941 81.717827 1359.420044 83.061073 1595.349976 85.076576 3800.649902 89.060097 1621.77002 92.553658 2953.219971 99.055527 1971.030029 99.387466 1524.589966 111.055634 18745.310547 129.066116 5356.649902 133.08609 4115.149902 139.087173 6785.540039 139.780853 1465.75 145.097336 6308.0 146.647766 1311.780029 155.081802 3136.580078 157.097214 74208.476562 161.166779 1396.329956 177.111694 1715.25 178.418503 1358.920044 183.076416 4309.620117 204.346039 1458.790039 229.118378 21694.380859 243.170334 4228.799805 255.169724 5188.959961 314.119476 1881.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016280762 PEPMASS=396.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tryptophan_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)24-18(21(27)25-12-7-10-19(25)22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,26)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=BQBHZOIDHWPYNO-OALUTQOASA-N PUBMED=AP_221.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280762 SCANS=4988 53.06245 1332.76001 53.515881 1325.089966 57.78009 1280.530029 92.22744 1378.660034 103.054733 2408.959961 105.070251 3211.209961 119.073334 2428.409912 120.081032 42027.148438 127.180923 1582.670044 131.085449 2739.98999 132.081009 4457.180176 133.064926 2079.300049 146.059708 4084.570068 148.112427 11495.740234 160.075684 153686.921875 164.07103 2053.600098 177.102173 12397.80957 185.065048 1708.390015 192.101883 52949.988281 219.967789 1830.51001 396.417816 1993.0 END IONS BEGIN IONS TITLE=CCMSLIB00016280764 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(15-11(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=GFMDONDCJDOUJO-AGROOBSYSA-N PUBMED=AP_221.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280764 SCANS=4989 57.978409 1031.640015 58.27821 1116.599976 63.799198 1215.680054 68.945084 1339.969971 71.049911 38576.671875 73.380493 1393.180054 74.024384 3249.889893 79.092697 1486.52002 84.081207 1627.300049 89.987602 1198.890015 90.977371 9371.790039 101.071487 8541.400391 102.055412 17654.529297 103.239433 1342.849976 110.096313 1637.75 113.01889 1473.310059 116.071198 1507.280029 126.054787 2026.48999 128.070557 2762.379883 129.826828 1381.290039 130.086411 14541.549805 142.086746 1886.180054 153.08989 2417.560059 153.102264 50323.699219 154.085999 2575.97998 171.112717 17877.759766 172.096481 5023.109863 197.092422 12464.099609 199.144623 1488.359985 200.128189 5112.25 202.044724 2163.149902 202.286224 1419.030029 215.102188 9780.150391 220.933914 3348.790039 243.133987 39382.429688 246.563766 1694.199951 248.087494 8860.0 271.164948 5480.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016280766 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(2)14(21)17-12(15(22)16-8-13(19)20)7-10-3-5-11(18)6-4-10/h3-6,12,18H,1,7-8H2,2H3,(H,16,22)(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=JQKRUHZUTTYDBN-LBPRGKRZSA-N PUBMED=AP_221.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280766 SCANS=4990 50.416672 960.02002 51.716751 1143.390015 58.733082 1270.26001 91.424858 1392.790039 101.888901 1384.709961 106.095917 1356.569946 115.055054 1600.939941 129.070312 4003.610107 130.065216 14117.80957 142.065918 3152.26001 144.080902 12875.139648 146.060532 2132.199951 154.065643 5495.040039 156.044724 2380.300049 156.081299 5583.890137 158.060043 63176.539062 158.096848 4241.129883 162.055801 2996.889893 170.060104 25470.289062 172.075699 50557.578125 174.0401 1959.420044 174.055069 49809.921875 186.0914 14694.209961 198.054947 9630.540039 200.070602 68893.453125 200.107834 6132.72998 216.067001 5607.339844 228.103012 5546.160156 230.081451 3107.189941 244.060638 9580.469727 262.070892 3742.550049 272.091797 48322.460938 290.102051 13066.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016280768 PEPMASS=360.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)20-14(12-21)16(23)19-11-8-7-9-13(18)17(24)25/h13-14,21H,2-12,18H2,1H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14+/m0/s1 INCHIAUX=GWHXLGVSSRRJRO-UONOGXRCSA-N PUBMED=AP_221.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280768 SCANS=4991 69.070717 4623.5 73.579659 1425.099976 74.024292 5477.180176 77.200378 1438.849976 79.079041 1389.780029 86.097076 9746.610352 102.055496 22940.0 103.874992 1387.849976 112.076118 6170.02002 114.127991 2483.090088 121.065132 1960.73999 121.084473 3032.169922 129.102264 13864.179688 130.086288 17107.109375 157.097565 3242.51001 158.117584 140663.453125 172.106522 1522.849976 175.144043 36226.5 178.871399 1880.609985 186.112488 8694.740234 193.105438 1851.359985 194.108582 2515.709961 198.225311 1752.869995 252.193512 1502.650024 268.165253 7639.419922 314.206909 18461.570312 340.504852 1602.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016280770 PEPMASS=360.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O5/c1-2-3-4-5-6-10-15(22)20-14(12-21)16(23)19-11-8-7-9-13(18)17(24)25/h13-14,21H,2-12,18H2,1H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14+/m0/s1 INCHIAUX=GWHXLGVSSRRJRO-UONOGXRCSA-N PUBMED=AP_221.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280770 SCANS=4992 55.70821 1312.150024 86.097038 3477.02002 102.055511 12904.179688 112.076477 1562.150024 114.128098 1400.819946 129.102356 9078.900391 157.097183 2207.429932 158.117523 58383.320312 158.130539 3015.429932 175.144348 9276.990234 186.112747 5158.200195 201.58075 1366.810059 247.01503 1489.569946 258.560913 1501.140015 266.69693 1342.069946 268.165558 5715.049805 314.207916 11696.370117 348.35379 1677.410034 380.951233 1528.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016280772 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_221.mzML:scan:2216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280772 SCANS=4993 53.039501 1642.890015 55.969002 1328.630005 63.708012 1628.47998 64.135674 1908.920044 76.916206 1458.109985 77.039528 2584.790039 78.247513 1762.660034 89.352173 1499.219971 91.054802 30152.460938 93.070503 72226.75 95.049843 13191.730469 103.054749 46403.160156 105.045258 4664.310059 105.070953 2210.540039 107.04982 2047.079956 119.049187 5791.959961 121.065079 1086612.75 135.044006 4316.430176 146.060211 20748.460938 147.043976 5682.72998 149.096298 48713.488281 164.070587 472999.71875 165.054626 22627.539062 192.083786 1862.26001 192.086761 987.190002 192.101913 47204.671875 193.085983 127830.4375 198.18512 5086.339844 208.06044 84998.273438 226.071487 4452.700195 236.091675 742913.25 238.143158 2149.26001 254.101913 7279.439941 282.132599 13410.150391 323.742889 1899.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016280774 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_221.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280774 SCANS=4994 50.264061 1207.469971 69.070587 1828.569946 84.044884 1437.810059 84.960449 1339.699951 86.097099 112738.382812 92.552757 2885.719971 132.102066 120706.34375 140.03418 4389.740234 158.044998 9871.259766 174.742661 1399.22998 232.220184 1325.790039 234.065079 2750.870117 251.787811 1310.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016280776 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C20H28N2O5/c1-5-12(3)17(22-18(24)13(4)6-2)19(25)21-16(20(26)27)11-14-7-9-15(23)10-8-14/h6-10,12,16-17,23H,5,11H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/b13-6+/t12-,16+,17-/m1/s1 INCHIAUX=XUSMZRKNGPHELS-GHIOKGTMSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280776 SCANS=4995 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280778 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_208.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280778 SCANS=4996 56.425259 1401.140015 70.704491 1411.390015 70.925407 1465.800049 74.060959 2982.75 77.039543 1796.430054 80.945572 1830.959961 84.045143 1722.550049 84.081467 7906.75 91.054871 94267.90625 91.505074 1618.640015 95.049713 38785.308594 95.055763 2178.340088 95.86483 1584.790039 100.164429 1801.589966 103.054657 6723.609863 105.059387 1769.290039 107.049423 4437.589844 108.868553 1548.27002 109.065102 3835.27002 116.966492 12428.219727 118.065643 5594.790039 119.049477 197003.53125 121.065277 9347.950195 123.044319 284476.6875 126.41983 1744.530029 130.27774 1598.869995 136.075836 857106.3125 137.059723 4239.709961 137.98877 2951.52002 139.982376 3902.419922 141.997833 3741.870117 144.065887 5437.5 147.044159 132918.671875 153.997421 3880.800049 165.054749 684671.125 172.008377 139735.875 173.987213 2943.939941 181.991379 3045.51001 182.081299 474351.96875 186.023849 2529.830078 186.995544 5224.350098 200.003342 125212.117188 227.050598 2329.48999 237.123352 18958.029297 255.045563 5120.22998 255.132477 3396.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016280783 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=ACCDHZNADDAQNK-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280783 SCANS=4997 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016280786 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-asparagine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)27-22(29)18-20(25)24(32)26-19-23(30)31/h20H,2-19,25H2,1H3,(H,26,32)(H,30,31)(H,27,28,29)/t20-/m0/s1 INCHIAUX=HZLGSSQODURDSS-FQEVSTJZSA-N PUBMED=AP_208.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280786 SCANS=4998 71.085983 1879.719971 88.112663 12790.469727 113.07103 1944.459961 144.08075 8393.740234 145.084366 2566.699951 155.117752 3198.610107 160.076096 8016.459961 162.091217 12072.299805 172.075607 26547.919922 189.102356 51004.25 198.123596 11531.419922 200.070633 20918.900391 217.097305 3865.810059 223.908463 2019.25 224.200668 2774.689941 241.110016 1751.47998 244.167374 1864.02002 248.508408 1743.5 287.175629 13200.990234 304.201172 4592.77002 324.194611 2178.840088 325.491425 1981.72998 341.223419 15433.580078 410.303986 3616.01001 456.32486 10202.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016280788 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_208.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280788 SCANS=4999 53.188751 1158.680054 61.254051 1102.560059 70.065964 90124.75 72.050522 1413.569946 76.376648 1458.109985 86.097092 2897.959961 90.055611 5188.839844 92.548042 1598.579956 102.128304 1537.22998 106.049744 1908.920044 116.070976 388414.75 122.027527 4680.049805 138.777435 1580.339966 151.983612 3010.560059 172.060318 2283.879883 180.98851 1546.709961 232.027771 1767.969971 273.003937 2294.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016280790 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_208.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280790 SCANS=5000 69.070824 8601.509766 69.677902 1547.160034 76.014267 1052.160034 84.04512 3973.189941 86.097107 340754.59375 92.553543 1526.469971 100.446518 1483.48999 112.040176 2802.97998 118.12323 1267.280029 120.315727 1518.22998 130.049744 1481.170044 132.102081 350166.875 134.099808 1499.73999 140.03447 11888.55957 140.64595 1526.189941 158.04483 22167.320312 179.362991 1364.72998 209.660904 1525.109985 216.669434 1297.27002 218.092499 1895.619995 309.573761 1464.5 END IONS BEGIN IONS TITLE=CCMSLIB00016280792 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tryptophan_L-isoleucine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H33N3O4/c1-4-6-7-12-20(27)25-19(22(28)26-21(23(29)30)15(3)5-2)13-16-14-24-18-11-9-8-10-17(16)18/h8-11,14-15,19,21,24H,4-7,12-13H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)/t15-,19-,21-/m0/s1 INCHIAUX=LWTNTCNRSVSXAZ-ZRCAFCQKSA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280792 SCANS=5001 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016280794 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_glycine_L-glutamine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)25-18-22(29)26-19(23(30)31)16-17-20(24)27/h19H,2-18H2,1H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t19-/m0/s1 INCHIAUX=WNUJFMWHJGXKSP-IBGZPJMESA-N PUBMED=AP_208.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280794 SCANS=5002 72.081551 3696.209961 79.054893 2172.449951 80.032516 1603.339966 90.976929 2472.159912 93.070374 2524.669922 98.060623 4395.379883 102.055351 7119.919922 105.070618 1865.030029 107.086304 1756.300049 113.071297 13623.269531 127.086647 4146.790039 130.086136 10853.05957 133.812469 2028.339966 135.116745 4448.259766 144.080887 5898.209961 146.024017 10599.169922 147.027069 6624.609863 155.117874 65972.257812 155.416367 2089.290039 156.102036 2006.170044 156.138458 8681.360352 172.144196 14814.599609 184.170059 10698.360352 186.091248 3067.860107 187.095322 2519.370117 192.066498 3963.350098 193.069626 3040.429932 198.123749 141264.375 199.107956 3920.350098 201.160507 3017.649902 210.184982 23053.070312 217.142334 1618.51001 227.139328 12090.0 244.165344 23909.279297 256.247284 2639.22998 256.696869 1929.349976 270.217285 17454.019531 290.207977 5262.620117 298.248657 15254.80957 316.258789 2862.360107 328.183746 2000.609985 344.291809 3402.120117 350.244049 23715.570312 396.283569 20764.699219 396.321777 1999.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016280796 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-10(14(21)22)6-4-5-7-15/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=LCPBPSWPNNXSIW-HJUGMNLHSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280796 SCANS=5003 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016280798 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)16-10(2)13(20)17-11(14(21)22)5-3-4-8-15/h10-11H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=ADXMQQKAKCMOBJ-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280798 SCANS=5004 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016280799 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-lysine_L-threonine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-24-21-20-22-26(31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=GEADIVSNVNNXAH-PBWSGDRGSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280799 SCANS=5005 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016280801 PEPMASS=444.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-20(17-27)22(29)26-19(23(30)31)14-11-12-16-24/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=ISYKYJDZMBWBOA-PMACEKPBSA-N PUBMED=AP_208.mzML:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280801 SCANS=5006 57.070782 3274.959961 61.10128 1674.01001 71.086311 4263.350098 76.254601 1353.079956 81.070808 2120.209961 88.112694 3532.639893 92.554131 3978.310059 95.085732 1796.849976 101.393738 1717.969971 107.085762 2019.680054 116.089546 1891.170044 130.065308 9671.400391 131.085464 1709.449951 143.073441 1934.48999 144.044449 13244.110352 144.080902 119352.429688 155.117798 2022.349976 158.096619 6479.970215 161.107239 22574.460938 166.064453 1840.449951 168.080597 10034.660156 186.0914 117537.6875 188.0354 1932.219971 198.123337 10950.799805 199.054764 1884.410034 199.073318 8965.620117 244.165894 2549.310059 247.143967 3344.330078 272.141083 1779.040039 273.142639 3051.840088 299.162628 5460.47998 346.191986 16922.119141 380.328552 2367.669922 399.246948 3050.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280803 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280803 SCANS=5007 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280804 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280804 SCANS=5008 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016280806 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_208.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280806 SCANS=5009 53.188751 1158.680054 61.254051 1102.560059 70.065964 90124.75 72.050522 1413.569946 76.376648 1458.109985 86.097092 2897.959961 90.055611 5188.839844 92.548042 1598.579956 102.128304 1537.22998 106.049744 1908.920044 116.070976 388414.75 122.027527 4680.049805 138.777435 1580.339966 151.983612 3010.560059 172.060318 2283.879883 180.98851 1546.709961 232.027771 1767.969971 273.003937 2294.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016280808 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)17-11(18)7-6-10(15)13(20)16-9(3)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,20)(H,21,22)(H,17,18,19)/t8?,9-,10-/m0/s1 INCHIAUX=UZDNDWZPBQZCMV-AGROOBSYSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280808 SCANS=5010 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016280810 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280810 SCANS=5011 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280811 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_208.mzML:scan:2953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280811 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280811 SCANS=5012 50.484982 1095.079956 55.018661 2378.47998 55.775928 1479.98999 59.167591 1242.329956 60.34581 1417.069946 69.034157 1900.890015 72.081543 1469.089966 73.491219 1191.550049 75.420013 1386.329956 76.039948 5000.959961 92.554337 2772.48999 99.044601 5456.359863 101.023804 1881.319946 101.966583 1378.540039 104.071068 6277.990234 116.070953 10658.330078 125.981613 1399.47998 144.044479 19183.919922 146.023605 2018.609985 162.054901 4228.970215 162.846664 1409.890015 174.055267 9061.25 180.18071 1472.459961 187.271759 1496.680054 188.034271 91156.703125 189.037598 2882.560059 216.065506 69337.398438 234.07608 17661.849609 238.217316 2368.530029 240.102615 2213.23999 258.112701 16163.950195 296.227875 2170.72998 349.245758 78326.0 349.281586 5417.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016280813 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280813 SCANS=5013 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280815 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280815 SCANS=5014 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280816 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)18-12(8-6-7-10-16)14(20)17-11(2)15(21)22/h11-12H,3-10,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=AOTRPDZUEFKQLS-RYUDHWBXSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280816 SCANS=5015 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016280818 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-aspartic acid (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(2)15(22)18-12(8-11-6-4-3-5-7-11)16(23)19-13(17(24)25)9-14(20)21/h3-7,12-13H,1,8-9H2,2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=OAXIEKPMLOQGSX-STQMWFEESA-N PUBMED=AP_208.mzML:scan:2953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280818 SCANS=5016 50.484982 1095.079956 55.018661 2378.47998 55.775928 1479.98999 59.167591 1242.329956 60.34581 1417.069946 69.034157 1900.890015 72.081543 1469.089966 73.491219 1191.550049 75.420013 1386.329956 76.039948 5000.959961 92.554337 2772.48999 99.044601 5456.359863 101.023804 1881.319946 101.966583 1378.540039 104.071068 6277.990234 116.070953 10658.330078 125.981613 1399.47998 144.044479 19183.919922 146.023605 2018.609985 162.054901 4228.970215 162.846664 1409.890015 174.055267 9061.25 180.18071 1472.459961 187.271759 1496.680054 188.034271 91156.703125 189.037598 2882.560059 216.065506 69337.398438 234.07608 17661.849609 238.217316 2368.530029 240.102615 2213.23999 258.112701 16163.950195 296.227875 2170.72998 349.245758 78326.0 349.281586 5417.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016280820 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_208.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280820 SCANS=5017 53.945789 1491.76001 55.404949 1738.910034 59.73378 1539.310059 63.935551 1499.060059 66.921402 1836.959961 75.137848 2005.719971 77.039513 3150.360107 77.405197 1805.839966 79.054993 7624.549805 91.054649 12223.040039 92.547394 2651.379883 93.070503 16237.299805 94.86515 1839.400024 95.049911 6028.379883 96.07235 1791.079956 97.277473 1945.280029 103.054703 115864.882812 105.044937 2669.120117 106.78125 1969.280029 107.049553 34749.230469 118.06514 3510.050049 120.081108 2353651.25 124.081497 1871.849976 131.049255 64294.710938 133.710236 1630.140015 148.075836 1844.76001 149.059845 59918.359375 158.84584 1815.959961 164.919861 3141.399902 166.086334 1116969.375 167.070007 2507.399902 193.152313 1891.969971 196.507324 1935.680054 241.432526 1635.550049 249.246414 1849.369995 300.946075 1938.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016280822 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_208.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280822 SCANS=5018 82.954674 1321.47998 92.547523 1423.0 100.738586 1333.170044 126.91246 1450.130005 141.019592 1459.25 146.162949 1720.209961 160.076096 4761.939941 177.410599 1615.810059 188.031631 4631.819824 188.068253 126278.03125 239.38295 1444.97998 256.482697 1459.829956 268.574707 1486.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016280824 PEPMASS=444.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-20(17-27)22(29)26-19(23(30)31)14-11-12-16-24/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20+/m0/s1 INCHIAUX=ISYKYJDZMBWBOA-VQTJNVASSA-N PUBMED=AP_208.mzML:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280824 SCANS=5019 57.070782 3274.959961 61.10128 1674.01001 71.086311 4263.350098 76.254601 1353.079956 81.070808 2120.209961 88.112694 3532.639893 92.554131 3978.310059 95.085732 1796.849976 101.393738 1717.969971 107.085762 2019.680054 116.089546 1891.170044 130.065308 9671.400391 131.085464 1709.449951 143.073441 1934.48999 144.044449 13244.110352 144.080902 119352.429688 155.117798 2022.349976 158.096619 6479.970215 161.107239 22574.460938 166.064453 1840.449951 168.080597 10034.660156 186.0914 117537.6875 188.0354 1932.219971 198.123337 10950.799805 199.054764 1884.410034 199.073318 8965.620117 244.165894 2549.310059 247.143967 3344.330078 272.141083 1779.040039 273.142639 3051.840088 299.162628 5460.47998 346.191986 16922.119141 380.328552 2367.669922 399.246948 3050.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280826 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=KKMRUGMZQROGKY-WUFINQPMSA-N PUBMED=AP_208.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280826 SCANS=5020 54.33102 1600.319946 59.007229 1527.810059 59.38224 1669.619995 62.60022 1875.160034 71.086304 2191.179932 72.081612 1931.390015 84.081322 3079.77002 90.500557 1763.449951 92.554077 4396.419922 98.060448 7117.040039 101.072182 3001.820068 102.055367 2449.47998 104.507652 2064.870117 108.575706 2091.699951 113.071327 34236.589844 113.377502 1912.199951 114.055443 3034.51001 117.173363 1841.209961 127.0867 3021.580078 130.086456 3097.120117 144.08049 4059.709961 155.118073 51501.378906 156.102692 3764.560059 198.12381 322335.5625 199.107468 9860.660156 227.138992 20125.199219 244.165176 28599.919922 273.181732 3829.75 290.206146 4048.659912 324.326202 63402.300781 338.300232 2204.320068 338.34259 2963.51001 464.385834 8430.049805 473.395325 2248.639893 510.426575 38243.710938 556.462097 2620.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016280828 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_208.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280828 SCANS=5021 53.188751 1158.680054 61.254051 1102.560059 70.065964 90124.75 72.050522 1413.569946 76.376648 1458.109985 86.097092 2897.959961 90.055611 5188.839844 92.548042 1598.579956 102.128304 1537.22998 106.049744 1908.920044 116.070976 388414.75 122.027527 4680.049805 138.777435 1580.339966 151.983612 3010.560059 172.060318 2283.879883 180.98851 1546.709961 232.027771 1767.969971 273.003937 2294.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016280830 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-11(9-22)13(19)17-10(14(20)21)6-4-5-8-15/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=PSMVQJGKSKIFFF-HFCJNZDQSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280830 SCANS=5022 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016280832 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280832 SCANS=5023 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016280834 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280834 SCANS=5024 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280836 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280836 SCANS=5025 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280838 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280838 SCANS=5026 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280840 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-15-12-11-13-17(22)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=UGGLJOOTHZVUQT-AOIWGVFYSA-N PUBMED=AP_208.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280840 SCANS=5027 57.070869 3866.030029 69.824722 1391.939941 94.807861 2110.48999 98.060966 5287.129883 101.178673 1751.400024 102.05011 1855.069946 102.055542 10551.139648 102.061417 1456.609985 113.071426 12815.360352 119.086021 11281.530273 120.089478 8091.77002 121.065208 1669.390015 121.932648 1609.290039 127.086853 1697.339966 127.112518 6712.399902 128.951294 1492.530029 130.086563 9622.830078 144.081421 4881.189941 145.084976 2252.790039 155.11824 19568.859375 184.169586 21598.970703 198.123825 140372.0625 227.138733 8238.740234 244.165405 21755.269531 273.183777 3092.449951 281.223328 3965.030029 290.207977 6835.910156 324.227936 36641.988281 370.270233 18195.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016280842 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280842 SCANS=5028 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280844 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280844 SCANS=5029 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016280845 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280845 SCANS=5030 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280847 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)12(13(19)14-7-11(17)18)15-10(16)6-8(2)3/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=ADXVSEOYCUTOCM-CABZTGNLSA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280847 SCANS=5031 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280849 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-leucine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C30H59N3O5/c1-4-5-6-13-18-25(34)19-14-11-9-7-8-10-12-15-21-28(35)32-22-17-16-20-26(31)29(36)33-27(30(37)38)23-24(2)3/h24-27,34H,4-23,31H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t25?,26-,27-/m0/s1 INCHIAUX=RFCJHFQGUDYMPR-DCYPJBMNSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280849 SCANS=5032 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016280851 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280851 SCANS=5033 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280853 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-proline (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-5-13(2)18(24)21-16(12-14-7-9-15(23)10-8-14)19(25)22-11-4-6-17(22)20(26)27/h7-10,13,16-17,23H,3-6,11-12H2,1-2H3,(H,21,24)(H,26,27)/t13?,16-,17-/m0/s1 INCHIAUX=XWQXZUZZCDODTJ-LMARGRMVSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280853 SCANS=5034 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280855 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_L-leucine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-5-13(4)18(24)21-16(11-14-6-8-15(23)9-7-14)19(25)22-17(20(26)27)10-12(2)3/h5-9,12,16-17,23H,10-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/b13-5+/t16-,17-/m0/s1 INCHIAUX=DUCXLAFIVGUMGA-NMIOUKNYSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280855 SCANS=5035 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280857 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_L-isoleucine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H28N2O5/c1-5-12(3)17(20(26)27)22-19(25)16(21-18(24)13(4)6-2)11-14-7-9-15(23)10-8-14/h6-10,12,16-17,23H,5,11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/b13-6+/t12-,16-,17-/m0/s1 INCHIAUX=MAHRPEWEIKHRBR-TWQDFIANSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280857 SCANS=5036 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280858 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-16(23)13-14(20)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,25)/t14-,15-/m0/s1 INCHIAUX=MCKYCLIWKRKXAU-GJZGRUSLSA-N PUBMED=AP_208.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280858 SCANS=5037 51.0518 1181.530029 58.008221 1509.189941 58.35194 1334.0 62.915642 1457.380005 70.438766 1298.849976 74.602043 1298.640015 80.115067 1552.599976 90.071953 1328.359985 98.060303 2190.98999 112.224609 1560.449951 113.071243 7712.52002 123.458633 1629.640015 130.086746 1996.550049 152.107117 5308.399902 155.117905 14310.849609 156.102097 2491.169922 166.122589 3656.439941 198.123642 44623.96875 227.13916 9513.339844 244.166092 3055.879883 283.869354 1578.25 292.166656 3464.75 338.207611 12061.219727 END IONS BEGIN IONS TITLE=CCMSLIB00016280860 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_208.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280860 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280860 SCANS=5038 56.425259 1401.140015 70.704491 1411.390015 70.925407 1465.800049 74.060959 2982.75 77.039543 1796.430054 80.945572 1830.959961 84.045143 1722.550049 84.081467 7906.75 91.054871 94267.90625 91.505074 1618.640015 95.049713 38785.308594 95.055763 2178.340088 95.86483 1584.790039 100.164429 1801.589966 103.054657 6723.609863 105.059387 1769.290039 107.049423 4437.589844 108.868553 1548.27002 109.065102 3835.27002 116.966492 12428.219727 118.065643 5594.790039 119.049477 197003.53125 121.065277 9347.950195 123.044319 284476.6875 126.41983 1744.530029 130.27774 1598.869995 136.075836 857106.3125 137.059723 4239.709961 137.98877 2951.52002 139.982376 3902.419922 141.997833 3741.870117 144.065887 5437.5 147.044159 132918.671875 153.997421 3880.800049 165.054749 684671.125 172.008377 139735.875 173.987213 2943.939941 181.991379 3045.51001 182.081299 474351.96875 186.023849 2529.830078 186.995544 5224.350098 200.003342 125212.117188 227.050598 2329.48999 237.123352 18958.029297 255.045563 5120.22998 255.132477 3396.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016280862 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_208.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280862 SCANS=5039 51.48444 1210.119995 51.82745 1020.650024 52.524792 1063.890015 56.05043 8384.820312 56.945721 1085.5 61.011459 5158.720215 69.529129 1176.040039 70.719223 1279.709961 84.081108 1726.619995 86.097092 5752.410156 87.026733 2102.939941 102.055511 7769.200195 104.053284 49055.269531 112.112602 2327.060059 129.138458 1871.75 132.101639 2599.560059 132.214737 1671.47998 133.031937 61119.320312 150.058395 126472.429688 152.101898 3317.379883 158.045364 1612.530029 168.058914 4915.5 170.030792 1434.900024 210.043137 1477.030029 233.165329 1565.810059 238.037704 2446.929932 256.049164 6217.0 266.034119 2198.360107 274.415436 1336.51001 307.195312 1497.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016280864 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)17-11(9-22)13(19)16-8-5-4-6-10(15)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=LNAJJYRNLWIHLH-HFCJNZDQSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280864 SCANS=5040 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016280866 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-isoleucine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H59N3O5/c1-4-6-7-14-19-25(34)20-15-12-10-8-9-11-13-16-22-27(35)32-26(21-17-18-23-31)29(36)33-28(30(37)38)24(3)5-2/h24-26,28,34H,4-23,31H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t24-,25?,26-,28-/m0/s1 INCHIAUX=HKGCELZQSBHOAQ-GEBJUIJJSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280866 SCANS=5041 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016280868 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-glutamine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C23H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)26-21(28)17-16-19(24)23(31)25-18-22(29)30/h19H,2-18,24H2,1H3,(H,25,31)(H,29,30)(H,26,27,28)/t19-/m0/s1 INCHIAUX=BGBRBCLZOHNDNN-IBGZPJMESA-N PUBMED=AP_208.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280868 SCANS=5042 72.081551 3696.209961 79.054893 2172.449951 80.032516 1603.339966 90.976929 2472.159912 93.070374 2524.669922 98.060623 4395.379883 102.055351 7119.919922 105.070618 1865.030029 107.086304 1756.300049 113.071297 13623.269531 127.086647 4146.790039 130.086136 10853.05957 133.812469 2028.339966 135.116745 4448.259766 144.080887 5898.209961 146.024017 10599.169922 147.027069 6624.609863 155.117874 65972.257812 155.416367 2089.290039 156.102036 2006.170044 156.138458 8681.360352 172.144196 14814.599609 184.170059 10698.360352 186.091248 3067.860107 187.095322 2519.370117 192.066498 3963.350098 193.069626 3040.429932 198.123749 141264.375 199.107956 3920.350098 201.160507 3017.649902 210.184982 23053.070312 217.142334 1618.51001 227.139328 12090.0 244.165344 23909.279297 256.247284 2639.22998 256.696869 1929.349976 270.217285 17454.019531 290.207977 5262.620117 298.248657 15254.80957 316.258789 2862.360107 328.183746 2000.609985 344.291809 3402.120117 350.244049 23715.570312 396.283569 20764.699219 396.321777 1999.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016280871 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_208.mzML:scan:2290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280871 SCANS=5043 54.469631 1102.51001 58.686989 1169.25 61.925541 1252.26001 67.97863 1361.699951 72.081642 2698.370117 89.060059 5226.75 99.84922 1664.050049 102.055199 2173.209961 113.07119 5473.549805 123.113419 1420.589966 127.086967 3274.300049 130.086258 3600.909912 133.085876 3725.290039 145.060516 1863.589966 155.117813 22881.210938 160.534821 1654.339966 170.153503 3579.080078 173.092178 4369.569824 198.123688 48589.640625 208.965683 1894.349976 227.138321 15079.030273 238.754822 1645.550049 244.165329 17566.369141 290.20578 1829.900024 342.239777 19130.369141 388.821899 1651.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016280873 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_208.mzML:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280873 SCANS=5044 56.779079 1359.410034 58.70113 1502.709961 71.086281 3108.26001 72.081512 3224.48999 85.381271 1250.819946 89.060463 3502.199951 102.055603 1639.890015 110.009621 1408.51001 113.071243 4988.640137 116.973648 1398.569946 123.678223 1512.959961 133.086426 3423.149902 145.060211 3350.679932 153.575699 1551.180054 155.117935 20514.390625 170.154037 5409.660156 172.144684 3189.030029 198.123825 40139.789062 227.139023 14032.860352 228.261444 1660.310059 244.165558 12906.019531 342.238129 13264.400391 368.407867 1755.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016280875 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280875 SCANS=5045 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280876 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-alanine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)17-11(5-3-4-8-15)13(20)16-10(2)14(21)22/h10-11H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=QZTADQQLIIRRBO-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280876 SCANS=5046 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016280878 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)26-19(17-20(24)27)22(29)25-18(2)23(30)31/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,29)(H,26,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=KHEGMKYEVBVMPL-OALUTQOASA-N PUBMED=AP_208.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280878 SCANS=5047 72.081551 3696.209961 79.054893 2172.449951 80.032516 1603.339966 90.976929 2472.159912 93.070374 2524.669922 98.060623 4395.379883 102.055351 7119.919922 105.070618 1865.030029 107.086304 1756.300049 113.071297 13623.269531 127.086647 4146.790039 130.086136 10853.05957 133.812469 2028.339966 135.116745 4448.259766 144.080887 5898.209961 146.024017 10599.169922 147.027069 6624.609863 155.117874 65972.257812 155.416367 2089.290039 156.102036 2006.170044 156.138458 8681.360352 172.144196 14814.599609 184.170059 10698.360352 186.091248 3067.860107 187.095322 2519.370117 192.066498 3963.350098 193.069626 3040.429932 198.123749 141264.375 199.107956 3920.350098 201.160507 3017.649902 210.184982 23053.070312 217.142334 1618.51001 227.139328 12090.0 244.165344 23909.279297 256.247284 2639.22998 256.696869 1929.349976 270.217285 17454.019531 290.207977 5262.620117 298.248657 15254.80957 316.258789 2862.360107 328.183746 2000.609985 344.291809 3402.120117 350.244049 23715.570312 396.283569 20764.699219 396.321777 1999.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016280880 PEPMASS=444.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)26-20(17-27)22(29)25-16-12-11-14-19(24)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)/t19-,20+/m0/s1 INCHIAUX=QSOXDFYZRMMYSZ-VQTJNVASSA-N PUBMED=AP_208.mzML:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280880 SCANS=5048 57.070782 3274.959961 61.10128 1674.01001 71.086311 4263.350098 76.254601 1353.079956 81.070808 2120.209961 88.112694 3532.639893 92.554131 3978.310059 95.085732 1796.849976 101.393738 1717.969971 107.085762 2019.680054 116.089546 1891.170044 130.065308 9671.400391 131.085464 1709.449951 143.073441 1934.48999 144.044449 13244.110352 144.080902 119352.429688 155.117798 2022.349976 158.096619 6479.970215 161.107239 22574.460938 166.064453 1840.449951 168.080597 10034.660156 186.0914 117537.6875 188.0354 1932.219971 198.123337 10950.799805 199.054764 1884.410034 199.073318 8965.620117 244.165894 2549.310059 247.143967 3344.330078 272.141083 1779.040039 273.142639 3051.840088 299.162628 5460.47998 346.191986 16922.119141 380.328552 2367.669922 399.246948 3050.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280882 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_208.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280882 SCANS=5049 50.112331 1182.329956 51.154541 1284.369995 51.219669 1148.329956 53.994629 1126.26001 59.553928 1225.069946 61.766991 1573.140015 69.343933 1622.300049 86.097153 16190.769531 87.305962 1481.170044 91.054787 6476.890137 95.049767 3254.939941 100.116287 1333.430054 115.295563 1397.219971 115.329498 1344.560059 119.049507 17494.080078 123.044189 28947.630859 132.10199 22747.560547 136.07579 96589.179688 144.013443 6140.709961 144.997757 2706.120117 147.044037 13236.730469 165.054688 83108.429688 182.081223 89195.820312 193.030914 1495.310059 212.076782 1773.670044 214.091644 2851.219971 240.232101 3232.139893 268.263519 4289.819824 272.099121 1934.329956 293.146454 1820.290039 328.130463 1706.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016280884 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C20H28N2O5/c1-4-6-7-17(24)22-18(13(3)5-2)19(25)21-16(20(26)27)12-14-8-10-15(23)11-9-14/h6-11,13,16,18,23H,4-5,12H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/b7-6+/t13-,16+,18-/m1/s1 INCHIAUX=QYDQTUJGWXUBBP-ZEFZJESASA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280884 SCANS=5050 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280886 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)17-11(18)6-5-10(15)13(20)16-9(3)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,20)(H,21,22)(H,17,18,19)/t8?,9-,10-/m0/s1 INCHIAUX=VHIFACDBQFIAEL-AGROOBSYSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280886 SCANS=5051 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016280888 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_208.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280888 SCANS=5052 53.945789 1491.76001 55.404949 1738.910034 59.73378 1539.310059 63.935551 1499.060059 66.921402 1836.959961 75.137848 2005.719971 77.039513 3150.360107 77.405197 1805.839966 79.054993 7624.549805 91.054649 12223.040039 92.547394 2651.379883 93.070503 16237.299805 94.86515 1839.400024 95.049911 6028.379883 96.07235 1791.079956 97.277473 1945.280029 103.054703 115864.882812 105.044937 2669.120117 106.78125 1969.280029 107.049553 34749.230469 118.06514 3510.050049 120.081108 2353651.25 124.081497 1871.849976 131.049255 64294.710938 133.710236 1630.140015 148.075836 1844.76001 149.059845 59918.359375 158.84584 1815.959961 164.919861 3141.399902 166.086334 1116969.375 167.070007 2507.399902 193.152313 1891.969971 196.507324 1935.680054 241.432526 1635.550049 249.246414 1849.369995 300.946075 1938.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016280889 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_208.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280889 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280889 SCANS=5053 82.954674 1321.47998 92.547523 1423.0 100.738586 1333.170044 126.91246 1450.130005 141.019592 1459.25 146.162949 1720.209961 160.076096 4761.939941 177.410599 1615.810059 188.031631 4631.819824 188.068253 126278.03125 239.38295 1444.97998 256.482697 1459.829956 268.574707 1486.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016280891 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280891 SCANS=5054 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280893 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280893 SCANS=5055 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016280895 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-11(9-22)13(19)17-10(14(20)21)6-4-5-8-15/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=JWNFCSZWUPJWFR-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280895 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280895 SCANS=5056 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016280897 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280897 SCANS=5057 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280899 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-serine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(35)32-27(25-34)29(36)33-26(30(37)38)22-20-21-24-31/h26-27,34H,2-25,31H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t26-,27-/m0/s1 INCHIAUX=UQCHHURQCCYGRP-SVBPBHIXSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280899 SCANS=5058 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016280901 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-asparagine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)27-20(18-21(25)28)24(32)26-19-23(30)31/h20H,2-19H2,1H3,(H2,25,28)(H,26,32)(H,27,29)(H,30,31)/t20-/m0/s1 INCHIAUX=MDFQOEXNLJJUGK-FQEVSTJZSA-N PUBMED=AP_208.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280901 SCANS=5059 71.085983 1879.719971 88.112663 12790.469727 113.07103 1944.459961 144.08075 8393.740234 145.084366 2566.699951 155.117752 3198.610107 160.076096 8016.459961 162.091217 12072.299805 172.075607 26547.919922 189.102356 51004.25 198.123596 11531.419922 200.070633 20918.900391 217.097305 3865.810059 223.908463 2019.25 224.200668 2774.689941 241.110016 1751.47998 244.167374 1864.02002 248.508408 1743.5 287.175629 13200.990234 304.201172 4592.77002 324.194611 2178.840088 325.491425 1981.72998 341.223419 15433.580078 410.303986 3616.01001 456.32486 10202.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016280903 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-proline (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-2-3-4-7-18(24)21-16(13-14-8-10-15(23)11-9-14)19(25)22-12-5-6-17(22)20(26)27/h8-11,16-17,23H,2-7,12-13H2,1H3,(H,21,24)(H,26,27)/t16-,17-/m0/s1 INCHIAUX=JBBQPKFQGYGIJQ-IRXDYDNUSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280903 SCANS=5060 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280905 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_glycine_L-glutamine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)25-18-22(29)26-21(28)17-16-19(24)23(30)31/h19H,2-18,24H2,1H3,(H,25,27)(H,30,31)(H,26,28,29)/t19-/m0/s1 INCHIAUX=YVHVFDHIQVVLKR-IBGZPJMESA-N PUBMED=AP_208.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280905 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280905 SCANS=5061 72.081551 3696.209961 79.054893 2172.449951 80.032516 1603.339966 90.976929 2472.159912 93.070374 2524.669922 98.060623 4395.379883 102.055351 7119.919922 105.070618 1865.030029 107.086304 1756.300049 113.071297 13623.269531 127.086647 4146.790039 130.086136 10853.05957 133.812469 2028.339966 135.116745 4448.259766 144.080887 5898.209961 146.024017 10599.169922 147.027069 6624.609863 155.117874 65972.257812 155.416367 2089.290039 156.102036 2006.170044 156.138458 8681.360352 172.144196 14814.599609 184.170059 10698.360352 186.091248 3067.860107 187.095322 2519.370117 192.066498 3963.350098 193.069626 3040.429932 198.123749 141264.375 199.107956 3920.350098 201.160507 3017.649902 210.184982 23053.070312 217.142334 1618.51001 227.139328 12090.0 244.165344 23909.279297 256.247284 2639.22998 256.696869 1929.349976 270.217285 17454.019531 290.207977 5262.620117 298.248657 15254.80957 316.258789 2862.360107 328.183746 2000.609985 344.291809 3402.120117 350.244049 23715.570312 396.283569 20764.699219 396.321777 1999.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016280907 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280907 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280907 SCANS=5062 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016280908 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280908 SCANS=5063 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280910 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)16-9(3)13(20)17-11(18)6-5-10(15)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,19)(H,21,22)(H,17,18,20)/t8?,9-,10-/m0/s1 INCHIAUX=PTORRRPLAVCANT-AGROOBSYSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280910 SCANS=5064 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016280912 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280912 SCANS=5065 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280914 PEPMASS=444.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)26-20(17-27)22(29)25-16-12-11-14-19(24)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=QSOXDFYZRMMYSZ-PMACEKPBSA-N PUBMED=AP_208.mzML:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280914 SCANS=5066 57.070782 3274.959961 61.10128 1674.01001 71.086311 4263.350098 76.254601 1353.079956 81.070808 2120.209961 88.112694 3532.639893 92.554131 3978.310059 95.085732 1796.849976 101.393738 1717.969971 107.085762 2019.680054 116.089546 1891.170044 130.065308 9671.400391 131.085464 1709.449951 143.073441 1934.48999 144.044449 13244.110352 144.080902 119352.429688 155.117798 2022.349976 158.096619 6479.970215 161.107239 22574.460938 166.064453 1840.449951 168.080597 10034.660156 186.0914 117537.6875 188.0354 1932.219971 198.123337 10950.799805 199.054764 1884.410034 199.073318 8965.620117 244.165894 2549.310059 247.143967 3344.330078 272.141083 1779.040039 273.142639 3051.840088 299.162628 5460.47998 346.191986 16922.119141 380.328552 2367.669922 399.246948 3050.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280916 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-8(2)5-10(13(19)14-7-12(17)18)15-11(16)6-9(3)4/h8-10H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=MUYPLBXUPKBGPF-JTQLQIEISA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280916 SCANS=5067 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280918 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C23H33N3O4/c1-5-9-15(4)21(27)26-20(14(3)6-2)22(28)25-19(23(29)30)12-16-13-24-18-11-8-7-10-17(16)18/h7-8,10-11,13-15,19-20,24H,5-6,9,12H2,1-4H3,(H,25,28)(H,26,27)(H,29,30)/t14-,15?,19+,20-/m1/s1 INCHIAUX=LAKGQWJICBWPDX-VBDGFAQGSA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280918 SCANS=5068 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016280920 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-5-13(4)18(24)21-16(10-12(2)3)19(25)22-17(20(26)27)11-14-6-8-15(23)9-7-14/h5-9,12,16-17,23H,10-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/b13-5+/t16-,17-/m0/s1 INCHIAUX=FLPSHASMVYIWLW-NMIOUKNYSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280920 SCANS=5069 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280922 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-phenylalanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(2)15(22)18-12(9-14(20)21)16(23)19-13(17(24)25)8-11-6-4-3-5-7-11/h3-7,12-13H,1,8-9H2,2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/p-1/t12-,13-/m0/s1 INCHIAUX=HKONFFLPDNQLBT-STQMWFEESA-M PUBMED=AP_208.mzML:scan:2953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280922 SCANS=5070 50.484982 1095.079956 55.018661 2378.47998 55.775928 1479.98999 59.167591 1242.329956 60.34581 1417.069946 69.034157 1900.890015 72.081543 1469.089966 73.491219 1191.550049 75.420013 1386.329956 76.039948 5000.959961 92.554337 2772.48999 99.044601 5456.359863 101.023804 1881.319946 101.966583 1378.540039 104.071068 6277.990234 116.070953 10658.330078 125.981613 1399.47998 144.044479 19183.919922 146.023605 2018.609985 162.054901 4228.970215 162.846664 1409.890015 174.055267 9061.25 180.18071 1472.459961 187.271759 1496.680054 188.034271 91156.703125 189.037598 2882.560059 216.065506 69337.398438 234.07608 17661.849609 238.217316 2368.530029 240.102615 2213.23999 258.112701 16163.950195 296.227875 2170.72998 349.245758 78326.0 349.281586 5417.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016280924 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-leucine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-8(2)5-10(13(18)19)15-12(17)7-14-11(16)6-9(3)4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=QCBLNQQAKYEDCL-JTQLQIEISA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280924 SCANS=5071 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280925 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280925 SCANS=5072 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280927 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280927 SCANS=5073 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280929 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-isoleucine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H59N3O5/c1-4-6-7-14-19-25(34)20-15-12-10-8-9-11-13-16-22-27(35)33-28(24(3)5-2)29(36)32-23-18-17-21-26(31)30(37)38/h24-26,28,34H,4-23,31H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,25?,26-,28-/m0/s1 INCHIAUX=IUUWQVUHRSYORL-GEBJUIJJSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280929 SCANS=5074 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016280931 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_208.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280931 SCANS=5075 50.112331 1182.329956 51.154541 1284.369995 51.219669 1148.329956 53.994629 1126.26001 59.553928 1225.069946 61.766991 1573.140015 69.343933 1622.300049 86.097153 16190.769531 87.305962 1481.170044 91.054787 6476.890137 95.049767 3254.939941 100.116287 1333.430054 115.295563 1397.219971 115.329498 1344.560059 119.049507 17494.080078 123.044189 28947.630859 132.10199 22747.560547 136.07579 96589.179688 144.013443 6140.709961 144.997757 2706.120117 147.044037 13236.730469 165.054688 83108.429688 182.081223 89195.820312 193.030914 1495.310059 212.076782 1773.670044 214.091644 2851.219971 240.232101 3232.139893 268.263519 4289.819824 272.099121 1934.329956 293.146454 1820.290039 328.130463 1706.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016280933 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_208.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280933 SCANS=5076 55.26408 1346.050049 59.554321 1422.199951 65.411743 1337.189941 70.943169 1416.27002 77.920097 1737.619995 78.029221 1451.859985 82.102043 1569.310059 83.302071 1737.199951 84.081421 7883.790039 86.097031 10527.269531 91.054863 32410.210938 93.070717 1612.109985 95.049789 13753.519531 106.566727 1594.439941 107.049606 2425.370117 119.049461 69342.046875 121.064667 4608.569824 123.044312 97403.523438 123.963516 1706.410034 130.085602 2012.640015 136.075806 326099.84375 142.086639 1711.640015 147.044144 52074.929688 147.112137 2027.5 160.075485 3897.550049 165.054733 276185.84375 172.076065 4753.47998 175.051956 1650.609985 176.037567 2511.399902 182.081268 285833.8125 186.022247 1992.949951 200.070267 4427.129883 204.032272 3010.570068 217.09642 2442.219971 222.042435 1875.73999 247.044266 3303.199951 289.120789 7040.100098 294.241913 1679.170044 317.115448 18295.599609 346.176575 8379.959961 363.202789 8537.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016280935 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-10(6-4-5-8-15)13(19)17-11(9-22)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BINZDTFSCANATO-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280935 SCANS=5077 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016280937 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_208.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280937 SCANS=5078 55.26408 1346.050049 59.554321 1422.199951 65.411743 1337.189941 70.943169 1416.27002 77.920097 1737.619995 78.029221 1451.859985 82.102043 1569.310059 83.302071 1737.199951 84.081421 7883.790039 86.097031 10527.269531 91.054863 32410.210938 93.070717 1612.109985 95.049789 13753.519531 106.566727 1594.439941 107.049606 2425.370117 119.049461 69342.046875 121.064667 4608.569824 123.044312 97403.523438 123.963516 1706.410034 130.085602 2012.640015 136.075806 326099.84375 142.086639 1711.640015 147.044144 52074.929688 147.112137 2027.5 160.075485 3897.550049 165.054733 276185.84375 172.076065 4753.47998 175.051956 1650.609985 176.037567 2511.399902 182.081268 285833.8125 186.022247 1992.949951 200.070267 4427.129883 204.032272 3010.570068 217.09642 2442.219971 222.042435 1875.73999 247.044266 3303.199951 289.120789 7040.100098 294.241913 1679.170044 317.115448 18295.599609 346.176575 8379.959961 363.202789 8537.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016280939 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_208.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280939 SCANS=5079 57.401138 1523.189941 72.580673 1747.430054 75.164787 1485.130005 77.039322 3187.810059 83.793518 1732.109985 88.098541 1411.97998 91.054764 33210.988281 92.546867 2548.679932 93.070473 90527.03125 95.049637 16284.849609 103.05468 51224.558594 103.061119 3517.899902 105.045013 4854.859863 105.069839 2254.929932 113.014526 1791.530029 118.065514 2238.47998 119.049431 7208.910156 121.065071 1314226.75 135.044022 2969.649902 146.059998 23449.839844 147.043961 6550.060059 147.079834 2122.169922 149.096115 72486.117188 164.070557 538841.5625 165.054565 27344.539062 174.090973 1946.890015 178.375778 1735.719971 192.1017 47347.640625 193.085953 149684.15625 198.185364 4226.410156 208.060425 98464.90625 226.070831 5872.540039 236.09166 886985.5625 254.101654 6969.209961 282.132874 18543.939453 315.193848 2080.97998 320.513031 2141.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016280941 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280941 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280941 SCANS=5080 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280942 PEPMASS=444.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-16-20(27)22(29)25-17-14-13-15-19(24)21(28)26-18(2)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=XDDCIWAVLGIFLD-NFBCFJMWSA-N PUBMED=AP_208.mzML:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280942 SCANS=5081 57.070782 3274.959961 61.10128 1674.01001 71.086311 4263.350098 76.254601 1353.079956 81.070808 2120.209961 88.112694 3532.639893 92.554131 3978.310059 95.085732 1796.849976 101.393738 1717.969971 107.085762 2019.680054 116.089546 1891.170044 130.065308 9671.400391 131.085464 1709.449951 143.073441 1934.48999 144.044449 13244.110352 144.080902 119352.429688 155.117798 2022.349976 158.096619 6479.970215 161.107239 22574.460938 166.064453 1840.449951 168.080597 10034.660156 186.0914 117537.6875 188.0354 1932.219971 198.123337 10950.799805 199.054764 1884.410034 199.073318 8965.620117 244.165894 2549.310059 247.143967 3344.330078 272.141083 1779.040039 273.142639 3051.840088 299.162628 5460.47998 346.191986 16922.119141 380.328552 2367.669922 399.246948 3050.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280944 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-5-13(2)19(25)22-11-4-6-17(22)18(24)21-16(20(26)27)12-14-7-9-15(23)10-8-14/h7-10,13,16-17,23H,3-6,11-12H2,1-2H3,(H,21,24)(H,26,27)/t13?,16-,17-/m0/s1 INCHIAUX=WFVONGGXEOEVQZ-LMARGRMVSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280944 SCANS=5082 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280946 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)16-9(3)13(20)17-10(14(21)22)6-7-11(15)18/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=GUCRRRQOAYAIAX-AGROOBSYSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280946 SCANS=5083 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016280948 PEPMASS=444.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-alanine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-16-20(27)22(29)25-18(2)21(28)26-19(23(30)31)15-13-14-17-24/h18-20,27H,3-17,24H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=ZMTSLUPYPWPZAZ-NFBCFJMWSA-N PUBMED=AP_208.mzML:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280948 SCANS=5084 57.070782 3274.959961 61.10128 1674.01001 71.086311 4263.350098 76.254601 1353.079956 81.070808 2120.209961 88.112694 3532.639893 92.554131 3978.310059 95.085732 1796.849976 101.393738 1717.969971 107.085762 2019.680054 116.089546 1891.170044 130.065308 9671.400391 131.085464 1709.449951 143.073441 1934.48999 144.044449 13244.110352 144.080902 119352.429688 155.117798 2022.349976 158.096619 6479.970215 161.107239 22574.460938 166.064453 1840.449951 168.080597 10034.660156 186.0914 117537.6875 188.0354 1932.219971 198.123337 10950.799805 199.054764 1884.410034 199.073318 8965.620117 244.165894 2549.310059 247.143967 3344.330078 272.141083 1779.040039 273.142639 3051.840088 299.162628 5460.47998 346.191986 16922.119141 380.328552 2367.669922 399.246948 3050.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280950 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_208.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280950 SCANS=5085 50.112331 1182.329956 51.154541 1284.369995 51.219669 1148.329956 53.994629 1126.26001 59.553928 1225.069946 61.766991 1573.140015 69.343933 1622.300049 86.097153 16190.769531 87.305962 1481.170044 91.054787 6476.890137 95.049767 3254.939941 100.116287 1333.430054 115.295563 1397.219971 115.329498 1344.560059 119.049507 17494.080078 123.044189 28947.630859 132.10199 22747.560547 136.07579 96589.179688 144.013443 6140.709961 144.997757 2706.120117 147.044037 13236.730469 165.054688 83108.429688 182.081223 89195.820312 193.030914 1495.310059 212.076782 1773.670044 214.091644 2851.219971 240.232101 3232.139893 268.263519 4289.819824 272.099121 1934.329956 293.146454 1820.290039 328.130463 1706.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016280951 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280951 SCANS=5086 51.055931 1108.060059 55.018742 2276.330078 62.310131 1224.109985 78.81073 1257.51001 87.044724 12334.509766 90.977257 2358.560059 94.065323 1895.180054 97.756401 1322.119995 106.065262 2319.610107 115.0392 6356.390137 115.075523 6305.97998 120.044678 15215.370117 121.348686 1388.530029 122.756752 1405.72998 130.065353 34441.398438 143.070358 55902.238281 144.044128 2441.439941 144.080887 17459.189453 146.060333 1591.790039 148.075684 76913.210938 154.064941 2204.860107 158.06012 47037.980469 162.091309 57354.070312 169.378754 1443.319946 172.061691 2801.709961 172.075729 35383.570312 176.070877 2777.679932 190.072357 1203.420044 190.086334 68370.1875 200.070541 42127.71875 218.081177 119858.476562 219.139511 1635.310059 234.961334 3395.689941 236.128159 5896.939941 246.113434 4748.189941 261.382294 1857.180054 281.174011 2018.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016280953 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280953 SCANS=5087 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280955 PEPMASS=444.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-alanine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-16-20(27)22(29)26-18(2)21(28)25-17-14-13-15-19(24)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=QYEZBKXFGZRFSG-NFBCFJMWSA-N PUBMED=AP_208.mzML:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280955 SCANS=5088 57.070782 3274.959961 61.10128 1674.01001 71.086311 4263.350098 76.254601 1353.079956 81.070808 2120.209961 88.112694 3532.639893 92.554131 3978.310059 95.085732 1796.849976 101.393738 1717.969971 107.085762 2019.680054 116.089546 1891.170044 130.065308 9671.400391 131.085464 1709.449951 143.073441 1934.48999 144.044449 13244.110352 144.080902 119352.429688 155.117798 2022.349976 158.096619 6479.970215 161.107239 22574.460938 166.064453 1840.449951 168.080597 10034.660156 186.0914 117537.6875 188.0354 1932.219971 198.123337 10950.799805 199.054764 1884.410034 199.073318 8965.620117 244.165894 2549.310059 247.143967 3344.330078 272.141083 1779.040039 273.142639 3051.840088 299.162628 5460.47998 346.191986 16922.119141 380.328552 2367.669922 399.246948 3050.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016280957 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_glycine_L-serine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-9-13(19)16-10-14(20)17-12(11-18)15(21)22/h12,18H,2-11H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t12-/m0/s1 INCHIAUX=LOFUDFKYZOIQJA-LBPRGKRZSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280957 SCANS=5089 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280959 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_208.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280959 SCANS=5090 55.26408 1346.050049 59.554321 1422.199951 65.411743 1337.189941 70.943169 1416.27002 77.920097 1737.619995 78.029221 1451.859985 82.102043 1569.310059 83.302071 1737.199951 84.081421 7883.790039 86.097031 10527.269531 91.054863 32410.210938 93.070717 1612.109985 95.049789 13753.519531 106.566727 1594.439941 107.049606 2425.370117 119.049461 69342.046875 121.064667 4608.569824 123.044312 97403.523438 123.963516 1706.410034 130.085602 2012.640015 136.075806 326099.84375 142.086639 1711.640015 147.044144 52074.929688 147.112137 2027.5 160.075485 3897.550049 165.054733 276185.84375 172.076065 4753.47998 175.051956 1650.609985 176.037567 2511.399902 182.081268 285833.8125 186.022247 1992.949951 200.070267 4427.129883 204.032272 3010.570068 217.09642 2442.219971 222.042435 1875.73999 247.044266 3303.199951 289.120789 7040.100098 294.241913 1679.170044 317.115448 18295.599609 346.176575 8379.959961 363.202789 8537.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016280961 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280961 SCANS=5091 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016280963 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280963 SCANS=5092 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280965 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_208.mzML:scan:2968 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280965 SCANS=5093 55.018719 1979.469971 63.34166 1451.77002 65.532402 1399.880005 76.040009 2686.179932 80.265228 1376.359985 81.070312 2273.669922 88.112663 5659.660156 91.054604 1813.48999 92.005203 1565.650024 92.980232 1552.199951 93.070267 5984.5 103.054604 2565.189941 104.070976 4606.5 104.228073 1584.650024 116.070831 6835.859863 121.065033 107014.84375 130.065125 1583.0 138.091354 37075.738281 138.101608 2460.810059 144.044617 4941.569824 146.023911 7590.149902 146.059647 3464.23999 148.075928 2060.709961 149.132675 3112.080078 156.138 9149.589844 160.07605 1879.890015 162.054901 12292.040039 174.054993 139827.0 184.133316 13623.509766 188.034424 20909.509766 188.070541 19477.589844 191.407562 1551.969971 216.065308 44040.011719 234.076508 5367.680176 262.107208 9102.080078 303.137695 2934.100098 303.170074 24639.560547 304.226837 64060.949219 331.201538 2203.969971 349.245972 154133.078125 349.279541 5789.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016280966 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tryptophan_L-leucine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C23H33N3O4/c1-4-5-6-11-21(27)25-19(22(28)26-20(23(29)30)12-15(2)3)13-16-14-24-18-10-8-7-9-17(16)18/h7-10,14-15,19-20,24H,4-6,11-13H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)/t19-,20-/m0/s1 INCHIAUX=AILORDGGCQNUNW-PMACEKPBSA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280966 SCANS=5094 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016280968 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-8-5-4-6-10(15)13(19)17-11(9-22)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SMUMSFMBIDYADX-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280968 SCANS=5095 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016280970 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_glycine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-9-13(19)17-12(11-18)15(22)16-10-14(20)21/h12,18H,2-11H2,1H3,(H,16,22)(H,17,19)(H,20,21)/t12-/m1/s1 INCHIAUX=WLNMWLZSKVIWFF-GFCCVEGCSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280970 SCANS=5096 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280972 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280972 SCANS=5097 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016280974 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_208.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280974 SCANS=5098 53.188751 1158.680054 61.254051 1102.560059 70.065964 90124.75 72.050522 1413.569946 76.376648 1458.109985 86.097092 2897.959961 90.055611 5188.839844 92.548042 1598.579956 102.128304 1537.22998 106.049744 1908.920044 116.070976 388414.75 122.027527 4680.049805 138.777435 1580.339966 151.983612 3010.560059 172.060318 2283.879883 180.98851 1546.709961 232.027771 1767.969971 273.003937 2294.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016280976 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_208.mzML:scan:2968 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280976 SCANS=5099 55.018719 1979.469971 63.34166 1451.77002 65.532402 1399.880005 76.040009 2686.179932 80.265228 1376.359985 81.070312 2273.669922 88.112663 5659.660156 91.054604 1813.48999 92.005203 1565.650024 92.980232 1552.199951 93.070267 5984.5 103.054604 2565.189941 104.070976 4606.5 104.228073 1584.650024 116.070831 6835.859863 121.065033 107014.84375 130.065125 1583.0 138.091354 37075.738281 138.101608 2460.810059 144.044617 4941.569824 146.023911 7590.149902 146.059647 3464.23999 148.075928 2060.709961 149.132675 3112.080078 156.138 9149.589844 160.07605 1879.890015 162.054901 12292.040039 174.054993 139827.0 184.133316 13623.509766 188.034424 20909.509766 188.070541 19477.589844 191.407562 1551.969971 216.065308 44040.011719 234.076508 5367.680176 262.107208 9102.080078 303.137695 2934.100098 303.170074 24639.560547 304.226837 64060.949219 331.201538 2203.969971 349.245972 154133.078125 349.279541 5789.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016280978 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280978 SCANS=5100 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016280979 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_208.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280979 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280979 SCANS=5101 53.945789 1491.76001 55.404949 1738.910034 59.73378 1539.310059 63.935551 1499.060059 66.921402 1836.959961 75.137848 2005.719971 77.039513 3150.360107 77.405197 1805.839966 79.054993 7624.549805 91.054649 12223.040039 92.547394 2651.379883 93.070503 16237.299805 94.86515 1839.400024 95.049911 6028.379883 96.07235 1791.079956 97.277473 1945.280029 103.054703 115864.882812 105.044937 2669.120117 106.78125 1969.280029 107.049553 34749.230469 118.06514 3510.050049 120.081108 2353651.25 124.081497 1871.849976 131.049255 64294.710938 133.710236 1630.140015 148.075836 1844.76001 149.059845 59918.359375 158.84584 1815.959961 164.919861 3141.399902 166.086334 1116969.375 167.070007 2507.399902 193.152313 1891.969971 196.507324 1935.680054 241.432526 1635.550049 249.246414 1849.369995 300.946075 1938.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016280981 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_208.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280981 SCANS=5102 82.954674 1321.47998 92.547523 1423.0 100.738586 1333.170044 126.91246 1450.130005 141.019592 1459.25 146.162949 1720.209961 160.076096 4761.939941 177.410599 1615.810059 188.031631 4631.819824 188.068253 126278.03125 239.38295 1444.97998 256.482697 1459.829956 268.574707 1486.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016280983 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280983 SCANS=5103 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016280985 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280985 SCANS=5104 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016280987 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-lysine_L-threonine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)32-26(22-20-21-24-31)29(36)33-28(25(2)34)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=NFWPKSJUHKISEV-PBWSGDRGSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280987 SCANS=5105 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016280989 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280989 SCANS=5106 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016280991 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-WUFINQPMSA-N PUBMED=AP_208.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280991 SCANS=5107 54.33102 1600.319946 59.007229 1527.810059 59.38224 1669.619995 62.60022 1875.160034 71.086304 2191.179932 72.081612 1931.390015 84.081322 3079.77002 90.500557 1763.449951 92.554077 4396.419922 98.060448 7117.040039 101.072182 3001.820068 102.055367 2449.47998 104.507652 2064.870117 108.575706 2091.699951 113.071327 34236.589844 113.377502 1912.199951 114.055443 3034.51001 117.173363 1841.209961 127.0867 3021.580078 130.086456 3097.120117 144.08049 4059.709961 155.118073 51501.378906 156.102692 3764.560059 198.12381 322335.5625 199.107468 9860.660156 227.138992 20125.199219 244.165176 28599.919922 273.181732 3829.75 290.206146 4048.659912 324.326202 63402.300781 338.300232 2204.320068 338.34259 2963.51001 464.385834 8430.049805 473.395325 2248.639893 510.426575 38243.710938 556.462097 2620.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016280993 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-4-5-6-18(24)21-16(11-13(2)3)19(25)22-17(20(26)27)12-14-7-9-15(23)10-8-14/h5-10,13,16-17,23H,4,11-12H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/b6-5+/t16-,17-/m0/s1 INCHIAUX=MITDQKKNLGFDLR-CSLAMCDYSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280993 SCANS=5108 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016280995 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-15-12-11-13-17(22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=VMHBLVHCYMJWSF-AOIWGVFYSA-N PUBMED=AP_208.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280995 SCANS=5109 57.070869 3866.030029 69.824722 1391.939941 94.807861 2110.48999 98.060966 5287.129883 101.178673 1751.400024 102.05011 1855.069946 102.055542 10551.139648 102.061417 1456.609985 113.071426 12815.360352 119.086021 11281.530273 120.089478 8091.77002 121.065208 1669.390015 121.932648 1609.290039 127.086853 1697.339966 127.112518 6712.399902 128.951294 1492.530029 130.086563 9622.830078 144.081421 4881.189941 145.084976 2252.790039 155.11824 19568.859375 184.169586 21598.970703 198.123825 140372.0625 227.138733 8238.740234 244.165405 21755.269531 273.183777 3092.449951 281.223328 3965.030029 290.207977 6835.910156 324.227936 36641.988281 370.270233 18195.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016280996 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280996 SCANS=5110 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016280998 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-serine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)16-10(6-4-5-7-15)13(20)17-11(8-18)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=FIKWYGFTALFTNQ-HJUGMNLHSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016280998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016280998 SCANS=5111 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281000 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281000 SCANS=5112 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016281002 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281002 SCANS=5113 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016281004 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-HOTGVXAUSA-N PUBMED=AP_208.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281004 SCANS=5114 50.035648 1369.52002 58.289558 1340.170044 59.397011 1583.469971 63.39896 1464.380005 71.086327 3674.699951 84.032097 1486.800049 86.091438 1376.300049 88.112732 47133.019531 88.993118 1604.569946 89.03936 4313.220215 99.104881 1460.73999 116.049606 6000.529785 118.065643 8964.660156 119.681084 1458.869995 134.060089 6851.509766 144.044495 111840.828125 144.081024 6817.799805 144.101868 2712.800049 145.064911 4384.580078 149.047089 3258.840088 154.26181 1600.48999 162.05481 16039.230469 162.091629 8252.900391 172.06192 3052.870117 172.075729 48885.011719 182.190048 1727.400024 187.086578 5754.700195 188.034256 344761.34375 189.102646 8239.959961 200.071014 52054.800781 215.08165 101015.15625 216.065536 169558.484375 233.091705 3102.790039 243.076569 27986.830078 261.122833 13050.419922 287.17572 11390.0 323.468231 1890.660034 330.143799 42628.21875 330.180847 76837.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016281006 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)36-30(28-37)32(39)35-27-24-23-25-29(34)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30+/m0/s1 INCHIAUX=YSTIVFNZQVPURF-XZWHSSHBSA-N PUBMED=AP_208.mzML:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281006 SCANS=5115 51.49979 1731.0 57.552509 1689.880005 58.780399 1629.160034 65.86937 1733.160034 75.544327 1992.5 84.241142 1920.709961 98.06041 4850.120117 102.128067 4286.669922 104.299217 2069.320068 113.07132 15739.669922 141.253281 2215.01001 155.118042 26177.490234 185.15863 1982.660034 198.123718 146795.65625 199.108185 5984.470215 213.0858 2071.879883 227.139648 8729.450195 244.166168 14679.839844 344.078979 1978.439941 344.756439 2154.629883 352.357452 31051.029297 363.776398 1974.040039 538.456116 16642.529297 584.498901 5490.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016281008 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-NSOVKSMOSA-N PUBMED=AP_208.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281008 SCANS=5116 54.33102 1600.319946 59.007229 1527.810059 59.38224 1669.619995 62.60022 1875.160034 71.086304 2191.179932 72.081612 1931.390015 84.081322 3079.77002 90.500557 1763.449951 92.554077 4396.419922 98.060448 7117.040039 101.072182 3001.820068 102.055367 2449.47998 104.507652 2064.870117 108.575706 2091.699951 113.071327 34236.589844 113.377502 1912.199951 114.055443 3034.51001 117.173363 1841.209961 127.0867 3021.580078 130.086456 3097.120117 144.08049 4059.709961 155.118073 51501.378906 156.102692 3764.560059 198.12381 322335.5625 199.107468 9860.660156 227.138992 20125.199219 244.165176 28599.919922 273.181732 3829.75 290.206146 4048.659912 324.326202 63402.300781 338.300232 2204.320068 338.34259 2963.51001 464.385834 8430.049805 473.395325 2248.639893 510.426575 38243.710938 556.462097 2620.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281009 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=KKMRUGMZQROGKY-NSOVKSMOSA-N PUBMED=AP_208.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281009 SCANS=5117 54.33102 1600.319946 59.007229 1527.810059 59.38224 1669.619995 62.60022 1875.160034 71.086304 2191.179932 72.081612 1931.390015 84.081322 3079.77002 90.500557 1763.449951 92.554077 4396.419922 98.060448 7117.040039 101.072182 3001.820068 102.055367 2449.47998 104.507652 2064.870117 108.575706 2091.699951 113.071327 34236.589844 113.377502 1912.199951 114.055443 3034.51001 117.173363 1841.209961 127.0867 3021.580078 130.086456 3097.120117 144.08049 4059.709961 155.118073 51501.378906 156.102692 3764.560059 198.12381 322335.5625 199.107468 9860.660156 227.138992 20125.199219 244.165176 28599.919922 273.181732 3829.75 290.206146 4048.659912 324.326202 63402.300781 338.300232 2204.320068 338.34259 2963.51001 464.385834 8430.049805 473.395325 2248.639893 510.426575 38243.710938 556.462097 2620.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281011 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281011 SCANS=5118 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016281013 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_208.mzML:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281013 SCANS=5119 50.285229 1080.540039 57.017399 1616.050049 58.72224 1298.410034 63.845402 1395.880005 69.070549 2367.899902 70.591469 1417.689941 89.060249 7287.939941 92.272232 1645.199951 98.984573 5153.689941 116.049507 3141.23999 125.555969 1435.5 128.049789 4901.640137 133.086029 4931.77002 143.05986 4031.580078 144.044464 199253.84375 145.084076 1730.219971 146.060059 19164.119141 162.054871 8508.639648 171.055374 12448.099609 172.039566 1712.900024 174.055084 11663.110352 187.050064 41195.75 187.067123 2177.459961 199.050201 390709.96875 210.705917 1616.02002 217.060394 11029.339844 240.230927 8155.709961 241.235626 28415.570312 255.112793 47711.359375 262.774933 1752.650024 272.139099 6318.459961 298.11853 91105.992188 316.129486 6018.220215 327.203033 2344.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016281015 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_L-leucine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-4-5-6-18(24)21-16(12-14-7-9-15(23)10-8-14)19(25)22-17(20(26)27)11-13(2)3/h5-10,13,16-17,23H,4,11-12H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/b6-5+/t16-,17-/m0/s1 INCHIAUX=XFEGFTKXPQVEFR-CSLAMCDYSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281015 SCANS=5120 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281017 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_208.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281017 SCANS=5121 51.055931 1108.060059 55.018742 2276.330078 62.310131 1224.109985 78.81073 1257.51001 87.044724 12334.509766 90.977257 2358.560059 94.065323 1895.180054 97.756401 1322.119995 106.065262 2319.610107 115.0392 6356.390137 115.075523 6305.97998 120.044678 15215.370117 121.348686 1388.530029 122.756752 1405.72998 130.065353 34441.398438 143.070358 55902.238281 144.044128 2441.439941 144.080887 17459.189453 146.060333 1591.790039 148.075684 76913.210938 154.064941 2204.860107 158.06012 47037.980469 162.091309 57354.070312 169.378754 1443.319946 172.061691 2801.709961 172.075729 35383.570312 176.070877 2777.679932 190.072357 1203.420044 190.086334 68370.1875 200.070541 42127.71875 218.081177 119858.476562 219.139511 1635.310059 234.961334 3395.689941 236.128159 5896.939941 246.113434 4748.189941 261.382294 1857.180054 281.174011 2018.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016281019 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)36-30(28-37)32(39)35-27-24-23-25-29(34)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=YSTIVFNZQVPURF-KYJUHHDHSA-N PUBMED=AP_208.mzML:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281019 SCANS=5122 51.49979 1731.0 57.552509 1689.880005 58.780399 1629.160034 65.86937 1733.160034 75.544327 1992.5 84.241142 1920.709961 98.06041 4850.120117 102.128067 4286.669922 104.299217 2069.320068 113.07132 15739.669922 141.253281 2215.01001 155.118042 26177.490234 185.15863 1982.660034 198.123718 146795.65625 199.108185 5984.470215 213.0858 2071.879883 227.139648 8729.450195 244.166168 14679.839844 344.078979 1978.439941 344.756439 2154.629883 352.357452 31051.029297 363.776398 1974.040039 538.456116 16642.529297 584.498901 5490.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016281020 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-serine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-10(6-4-5-8-15)13(20)17-11(9-18)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=ZWUQKJLJRJTYIR-HFCJNZDQSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281020 SCANS=5123 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281022 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-leucine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C30H59N3O5/c1-4-5-6-13-18-25(34)19-14-11-9-7-8-10-12-15-21-28(35)32-26(20-16-17-22-31)29(36)33-27(30(37)38)23-24(2)3/h24-27,34H,4-23,31H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t25?,26-,27-/m0/s1 INCHIAUX=FCPHEELMSMVXKF-DCYPJBMNSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281022 SCANS=5124 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281024 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)17-10(2)13(20)16-8-4-3-5-11(15)14(21)22/h10-11H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=RPGFGNQBGYKQHT-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281024 SCANS=5125 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281026 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281026 SCANS=5126 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016281028 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-phenylalanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C17H20N2O6/c1-10(2)15(21)19-13(17(24)25)9-14(20)18-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13H,1,8-9H2,2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/p-1/t12-,13-/m0/s1 INCHIAUX=QJAHVOHXNXQDLJ-STQMWFEESA-M PUBMED=AP_208.mzML:scan:2953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281028 SCANS=5127 50.484982 1095.079956 55.018661 2378.47998 55.775928 1479.98999 59.167591 1242.329956 60.34581 1417.069946 69.034157 1900.890015 72.081543 1469.089966 73.491219 1191.550049 75.420013 1386.329956 76.039948 5000.959961 92.554337 2772.48999 99.044601 5456.359863 101.023804 1881.319946 101.966583 1378.540039 104.071068 6277.990234 116.070953 10658.330078 125.981613 1399.47998 144.044479 19183.919922 146.023605 2018.609985 162.054901 4228.970215 162.846664 1409.890015 174.055267 9061.25 180.18071 1472.459961 187.271759 1496.680054 188.034271 91156.703125 189.037598 2882.560059 216.065506 69337.398438 234.07608 17661.849609 238.217316 2368.530029 240.102615 2213.23999 258.112701 16163.950195 296.227875 2170.72998 349.245758 78326.0 349.281586 5417.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016281030 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-isoleucine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H59N3O5/c1-4-6-7-14-19-25(34)20-15-12-10-8-9-11-13-16-22-27(35)33-28(24(3)5-2)29(36)32-26(30(37)38)21-17-18-23-31/h24-26,28,34H,4-23,31H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,25?,26-,28-/m0/s1 INCHIAUX=XQICADLGUMMCMX-GEBJUIJJSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281030 SCANS=5128 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281032 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_208.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281032 SCANS=5129 50.112331 1182.329956 51.154541 1284.369995 51.219669 1148.329956 53.994629 1126.26001 59.553928 1225.069946 61.766991 1573.140015 69.343933 1622.300049 86.097153 16190.769531 87.305962 1481.170044 91.054787 6476.890137 95.049767 3254.939941 100.116287 1333.430054 115.295563 1397.219971 115.329498 1344.560059 119.049507 17494.080078 123.044189 28947.630859 132.10199 22747.560547 136.07579 96589.179688 144.013443 6140.709961 144.997757 2706.120117 147.044037 13236.730469 165.054688 83108.429688 182.081223 89195.820312 193.030914 1495.310059 212.076782 1773.670044 214.091644 2851.219971 240.232101 3232.139893 268.263519 4289.819824 272.099121 1934.329956 293.146454 1820.290039 328.130463 1706.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016281034 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_208.mzML:scan:2290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281034 SCANS=5130 54.469631 1102.51001 58.686989 1169.25 61.925541 1252.26001 67.97863 1361.699951 72.081642 2698.370117 89.060059 5226.75 99.84922 1664.050049 102.055199 2173.209961 113.07119 5473.549805 123.113419 1420.589966 127.086967 3274.300049 130.086258 3600.909912 133.085876 3725.290039 145.060516 1863.589966 155.117813 22881.210938 160.534821 1654.339966 170.153503 3579.080078 173.092178 4369.569824 198.123688 48589.640625 208.965683 1894.349976 227.138321 15079.030273 238.754822 1645.550049 244.165329 17566.369141 290.20578 1829.900024 342.239777 19130.369141 388.821899 1651.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016281036 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_208.mzML:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281036 SCANS=5131 56.779079 1359.410034 58.70113 1502.709961 71.086281 3108.26001 72.081512 3224.48999 85.381271 1250.819946 89.060463 3502.199951 102.055603 1639.890015 110.009621 1408.51001 113.071243 4988.640137 116.973648 1398.569946 123.678223 1512.959961 133.086426 3423.149902 145.060211 3350.679932 153.575699 1551.180054 155.117935 20514.390625 170.154037 5409.660156 172.144684 3189.030029 198.123825 40139.789062 227.139023 14032.860352 228.261444 1660.310059 244.165558 12906.019531 342.238129 13264.400391 368.407867 1755.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016281037 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-threonine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)33-28(25(2)34)29(36)32-24-21-20-22-26(31)30(37)38/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,36)(H,33,35)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=UKSXZOZUMFIWSG-PBWSGDRGSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281037 SCANS=5132 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281039 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-27-24-23-25-29(34)32(39)36-30(28-37)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=LPVJTIPEQKSQOF-KYJUHHDHSA-N PUBMED=AP_208.mzML:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281039 SCANS=5133 51.49979 1731.0 57.552509 1689.880005 58.780399 1629.160034 65.86937 1733.160034 75.544327 1992.5 84.241142 1920.709961 98.06041 4850.120117 102.128067 4286.669922 104.299217 2069.320068 113.07132 15739.669922 141.253281 2215.01001 155.118042 26177.490234 185.15863 1982.660034 198.123718 146795.65625 199.108185 5984.470215 213.0858 2071.879883 227.139648 8729.450195 244.166168 14679.839844 344.078979 1978.439941 344.756439 2154.629883 352.357452 31051.029297 363.776398 1974.040039 538.456116 16642.529297 584.498901 5490.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016281041 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281041 SCANS=5134 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016281043 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_D-isoleucine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C30H59N3O5/c1-4-6-7-14-19-25(34)20-15-12-10-8-9-11-13-16-22-27(35)33-28(24(3)5-2)29(36)32-26(30(37)38)21-17-18-23-31/h24-26,28,34H,4-23,31H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,25?,26+,28-/m1/s1 INCHIAUX=XQICADLGUMMCMX-GNPVKPICSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281043 SCANS=5135 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281045 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_208.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281045 SCANS=5136 55.26408 1346.050049 59.554321 1422.199951 65.411743 1337.189941 70.943169 1416.27002 77.920097 1737.619995 78.029221 1451.859985 82.102043 1569.310059 83.302071 1737.199951 84.081421 7883.790039 86.097031 10527.269531 91.054863 32410.210938 93.070717 1612.109985 95.049789 13753.519531 106.566727 1594.439941 107.049606 2425.370117 119.049461 69342.046875 121.064667 4608.569824 123.044312 97403.523438 123.963516 1706.410034 130.085602 2012.640015 136.075806 326099.84375 142.086639 1711.640015 147.044144 52074.929688 147.112137 2027.5 160.075485 3897.550049 165.054733 276185.84375 172.076065 4753.47998 175.051956 1650.609985 176.037567 2511.399902 182.081268 285833.8125 186.022247 1992.949951 200.070267 4427.129883 204.032272 3010.570068 217.09642 2442.219971 222.042435 1875.73999 247.044266 3303.199951 289.120789 7040.100098 294.241913 1679.170044 317.115448 18295.599609 346.176575 8379.959961 363.202789 8537.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016281047 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_208.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281047 SCANS=5137 69.070824 8601.509766 69.677902 1547.160034 76.014267 1052.160034 84.04512 3973.189941 86.097107 340754.59375 92.553543 1526.469971 100.446518 1483.48999 112.040176 2802.97998 118.12323 1267.280029 120.315727 1518.22998 130.049744 1481.170044 132.102081 350166.875 134.099808 1499.73999 140.03447 11888.55957 140.64595 1526.189941 158.04483 22167.320312 179.362991 1364.72998 209.660904 1525.109985 216.669434 1297.27002 218.092499 1895.619995 309.573761 1464.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281049 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)18-12(8-5-6-9-16)14(20)17-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=PDKQWFOGKVACBC-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281049 SCANS=5138 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016281051 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)17-11(9(3)18)13(20)16-7-5-4-6-10(15)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=NVMPYGOQIXDQJY-VWYCJHECSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281051 SCANS=5139 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281053 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-16(23)21-17(24)13-14(20)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,24)/t14-,15-/m0/s1 INCHIAUX=XDPPVAFSHHHSGV-GJZGRUSLSA-N PUBMED=AP_208.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281053 SCANS=5140 51.0518 1181.530029 58.008221 1509.189941 58.35194 1334.0 62.915642 1457.380005 70.438766 1298.849976 74.602043 1298.640015 80.115067 1552.599976 90.071953 1328.359985 98.060303 2190.98999 112.224609 1560.449951 113.071243 7712.52002 123.458633 1629.640015 130.086746 1996.550049 152.107117 5308.399902 155.117905 14310.849609 156.102097 2491.169922 166.122589 3656.439941 198.123642 44623.96875 227.13916 9513.339844 244.166092 3055.879883 283.869354 1578.25 292.166656 3464.75 338.207611 12061.219727 END IONS BEGIN IONS TITLE=CCMSLIB00016281054 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_L-isoleucine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H28N2O5/c1-4-6-7-17(24)21-16(12-14-8-10-15(23)11-9-14)19(25)22-18(20(26)27)13(3)5-2/h6-11,13,16,18,23H,4-5,12H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/b7-6+/t13-,16-,18-/m0/s1 INCHIAUX=VDDVHHDLORNYJT-FCICYKONSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281054 SCANS=5141 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281056 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C23H33N3O4/c1-5-14(3)11-20(27)26-21(15(4)6-2)22(28)25-19(23(29)30)12-16-13-24-18-10-8-7-9-17(16)18/h7-10,13-15,19,21,24H,5-6,11-12H2,1-4H3,(H,25,28)(H,26,27)(H,29,30)/t14?,15-,19+,21-/m1/s1 INCHIAUX=SVYAUXXAOSXIQJ-ISKNONBNSA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281056 SCANS=5142 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281058 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=KISDJTHYZGZXMG-HOTGVXAUSA-N PUBMED=AP_208.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281058 SCANS=5143 50.035648 1369.52002 58.289558 1340.170044 59.397011 1583.469971 63.39896 1464.380005 71.086327 3674.699951 84.032097 1486.800049 86.091438 1376.300049 88.112732 47133.019531 88.993118 1604.569946 89.03936 4313.220215 99.104881 1460.73999 116.049606 6000.529785 118.065643 8964.660156 119.681084 1458.869995 134.060089 6851.509766 144.044495 111840.828125 144.081024 6817.799805 144.101868 2712.800049 145.064911 4384.580078 149.047089 3258.840088 154.26181 1600.48999 162.05481 16039.230469 162.091629 8252.900391 172.06192 3052.870117 172.075729 48885.011719 182.190048 1727.400024 187.086578 5754.700195 188.034256 344761.34375 189.102646 8239.959961 200.071014 52054.800781 215.08165 101015.15625 216.065536 169558.484375 233.091705 3102.790039 243.076569 27986.830078 261.122833 13050.419922 287.17572 11390.0 323.468231 1890.660034 330.143799 42628.21875 330.180847 76837.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016281060 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)17-8-6-5-7-12(16)14(20)18-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NRXVJBQFQGYRSQ-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281060 SCANS=5144 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016281062 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-29(25-23-24-27-34)32(39)36-30(28-37)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=ZIBKDAKKIHOUQY-KYJUHHDHSA-N PUBMED=AP_208.mzML:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281062 SCANS=5145 51.49979 1731.0 57.552509 1689.880005 58.780399 1629.160034 65.86937 1733.160034 75.544327 1992.5 84.241142 1920.709961 98.06041 4850.120117 102.128067 4286.669922 104.299217 2069.320068 113.07132 15739.669922 141.253281 2215.01001 155.118042 26177.490234 185.15863 1982.660034 198.123718 146795.65625 199.108185 5984.470215 213.0858 2071.879883 227.139648 8729.450195 244.166168 14679.839844 344.078979 1978.439941 344.756439 2154.629883 352.357452 31051.029297 363.776398 1974.040039 538.456116 16642.529297 584.498901 5490.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016281064 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281064 SCANS=5146 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016281066 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H28N2O5/c1-4-6-7-17(24)22-18(13(3)5-2)19(25)21-16(20(26)27)12-14-8-10-15(23)11-9-14/h6-11,13,16,18,23H,4-5,12H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/b7-6+/t13-,16-,18-/m0/s1 INCHIAUX=QYDQTUJGWXUBBP-FCICYKONSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281066 SCANS=5147 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281068 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-proline (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-13(2)11-18(24)21-16(12-14-6-8-15(23)9-7-14)19(25)22-10-4-5-17(22)20(26)27/h6-9,13,16-17,23H,3-5,10-12H2,1-2H3,(H,21,24)(H,26,27)/t13?,16-,17-/m0/s1 INCHIAUX=CIQNXVHUKWXXMZ-LMARGRMVSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281068 SCANS=5148 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281070 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281070 SCANS=5149 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281072 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-7-5-4-6-10(15)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=OGTJHRZFQFWOAJ-HJUGMNLHSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281072 SCANS=5150 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281074 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281074 SCANS=5151 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016281075 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-isoleucine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H59N3O5/c1-4-6-7-14-19-25(34)20-15-12-10-8-9-11-13-16-22-27(35)32-23-18-17-21-26(31)29(36)33-28(30(37)38)24(3)5-2/h24-26,28,34H,4-23,31H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t24-,25?,26-,28-/m0/s1 INCHIAUX=RSZHHXMARQJHBD-GEBJUIJJSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281075 SCANS=5152 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281077 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)17-11(2)14(20)18-12(15(21)22)8-6-7-10-16/h11-12H,3-10,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=WSDBWJHUZLTJQX-RYUDHWBXSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281077 SCANS=5153 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016281079 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281079 SCANS=5154 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281081 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/b7-3+/t10-,11+/m0/s1 INCHIAUX=VMTWMCJFWHDRML-RYBICEQDSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281081 SCANS=5155 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281083 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)25-18(2)22(29)26-21(28)17-19(24)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,27)(H,30,31)(H,26,28,29)/t18-,19-/m0/s1 INCHIAUX=HJLODYLNANZXGJ-OALUTQOASA-N PUBMED=AP_208.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281083 SCANS=5156 72.081551 3696.209961 79.054893 2172.449951 80.032516 1603.339966 90.976929 2472.159912 93.070374 2524.669922 98.060623 4395.379883 102.055351 7119.919922 105.070618 1865.030029 107.086304 1756.300049 113.071297 13623.269531 127.086647 4146.790039 130.086136 10853.05957 133.812469 2028.339966 135.116745 4448.259766 144.080887 5898.209961 146.024017 10599.169922 147.027069 6624.609863 155.117874 65972.257812 155.416367 2089.290039 156.102036 2006.170044 156.138458 8681.360352 172.144196 14814.599609 184.170059 10698.360352 186.091248 3067.860107 187.095322 2519.370117 192.066498 3963.350098 193.069626 3040.429932 198.123749 141264.375 199.107956 3920.350098 201.160507 3017.649902 210.184982 23053.070312 217.142334 1618.51001 227.139328 12090.0 244.165344 23909.279297 256.247284 2639.22998 256.696869 1929.349976 270.217285 17454.019531 290.207977 5262.620117 298.248657 15254.80957 316.258789 2862.360107 328.183746 2000.609985 344.291809 3402.120117 350.244049 23715.570312 396.283569 20764.699219 396.321777 1999.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016281085 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_208.mzML:scan:2290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281085 SCANS=5157 54.469631 1102.51001 58.686989 1169.25 61.925541 1252.26001 67.97863 1361.699951 72.081642 2698.370117 89.060059 5226.75 99.84922 1664.050049 102.055199 2173.209961 113.07119 5473.549805 123.113419 1420.589966 127.086967 3274.300049 130.086258 3600.909912 133.085876 3725.290039 145.060516 1863.589966 155.117813 22881.210938 160.534821 1654.339966 170.153503 3579.080078 173.092178 4369.569824 198.123688 48589.640625 208.965683 1894.349976 227.138321 15079.030273 238.754822 1645.550049 244.165329 17566.369141 290.20578 1829.900024 342.239777 19130.369141 388.821899 1651.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016281087 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_208.mzML:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281087 SCANS=5158 56.779079 1359.410034 58.70113 1502.709961 71.086281 3108.26001 72.081512 3224.48999 85.381271 1250.819946 89.060463 3502.199951 102.055603 1639.890015 110.009621 1408.51001 113.071243 4988.640137 116.973648 1398.569946 123.678223 1512.959961 133.086426 3423.149902 145.060211 3350.679932 153.575699 1551.180054 155.117935 20514.390625 170.154037 5409.660156 172.144684 3189.030029 198.123825 40139.789062 227.139023 14032.860352 228.261444 1660.310059 244.165558 12906.019531 342.238129 13264.400391 368.407867 1755.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016281089 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_208.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281089 SCANS=5159 69.070824 8601.509766 69.677902 1547.160034 76.014267 1052.160034 84.04512 3973.189941 86.097107 340754.59375 92.553543 1526.469971 100.446518 1483.48999 112.040176 2802.97998 118.12323 1267.280029 120.315727 1518.22998 130.049744 1481.170044 132.102081 350166.875 134.099808 1499.73999 140.03447 11888.55957 140.64595 1526.189941 158.04483 22167.320312 179.362991 1364.72998 209.660904 1525.109985 216.669434 1297.27002 218.092499 1895.619995 309.573761 1464.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281091 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-threonine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C30H59N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27(35)33-28(25(2)34)29(36)32-26(30(37)38)22-20-21-24-31/h25-26,28,34H,3-24,31H2,1-2H3,(H,32,36)(H,33,35)(H,37,38)/t25-,26+,28+/m1/s1 INCHIAUX=BZQKGVQLXZYXNH-PBWSGDRGSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281091 SCANS=5160 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281092 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=ACCDHZNADDAQNK-WDEREUQCSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281092 SCANS=5161 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281094 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)17-11(8-22)13(19)16-7-5-4-6-10(15)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=DEGDTIXBPGARQF-HJUGMNLHSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281094 SCANS=5162 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281096 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-alanine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-11(18)17-12(19)8-7-10(15)13(20)16-9(2)14(21)22/h9-10H,3-8,15H2,1-2H3,(H,16,20)(H,21,22)(H,17,18,19)/t9-,10-/m0/s1 INCHIAUX=QFTVQNCWSARHTB-UWVGGRQHSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281096 SCANS=5163 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281098 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)17-10(5-6-11(15)18)13(20)16-9(3)14(21)22/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=BQQSNNQLMHAWFD-AGROOBSYSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281098 SCANS=5164 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281100 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_208.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281100 SCANS=5165 55.26408 1346.050049 59.554321 1422.199951 65.411743 1337.189941 70.943169 1416.27002 77.920097 1737.619995 78.029221 1451.859985 82.102043 1569.310059 83.302071 1737.199951 84.081421 7883.790039 86.097031 10527.269531 91.054863 32410.210938 93.070717 1612.109985 95.049789 13753.519531 106.566727 1594.439941 107.049606 2425.370117 119.049461 69342.046875 121.064667 4608.569824 123.044312 97403.523438 123.963516 1706.410034 130.085602 2012.640015 136.075806 326099.84375 142.086639 1711.640015 147.044144 52074.929688 147.112137 2027.5 160.075485 3897.550049 165.054733 276185.84375 172.076065 4753.47998 175.051956 1650.609985 176.037567 2511.399902 182.081268 285833.8125 186.022247 1992.949951 200.070267 4427.129883 204.032272 3010.570068 217.09642 2442.219971 222.042435 1875.73999 247.044266 3303.199951 289.120789 7040.100098 294.241913 1679.170044 317.115448 18295.599609 346.176575 8379.959961 363.202789 8537.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016281102 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-30(28-37)32(39)36-29(33(40)41)25-23-24-27-34/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30+/m0/s1 INCHIAUX=ZUGZYYWVFDGAGD-XZWHSSHBSA-N PUBMED=AP_208.mzML:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281102 SCANS=5166 51.49979 1731.0 57.552509 1689.880005 58.780399 1629.160034 65.86937 1733.160034 75.544327 1992.5 84.241142 1920.709961 98.06041 4850.120117 102.128067 4286.669922 104.299217 2069.320068 113.07132 15739.669922 141.253281 2215.01001 155.118042 26177.490234 185.15863 1982.660034 198.123718 146795.65625 199.108185 5984.470215 213.0858 2071.879883 227.139648 8729.450195 244.166168 14679.839844 344.078979 1978.439941 344.756439 2154.629883 352.357452 31051.029297 363.776398 1974.040039 538.456116 16642.529297 584.498901 5490.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016281104 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)17-11(9-22)13(19)16-8-5-4-6-10(15)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SSGSFJDQBHXOFZ-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281104 SCANS=5167 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281106 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-4-5-6-18(24)21-16(11-13(2)3)19(25)22-17(20(26)27)12-14-7-9-15(23)10-8-14/h4,7-10,13,16-17,23H,1,5-6,11-12H2,2-3H3,(H,21,24)(H,22,25)(H,26,27)/t16-,17-/m0/s1 INCHIAUX=DSEYAQLPZLQCSO-IRXDYDNUSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281106 SCANS=5168 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281108 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281108 SCANS=5169 51.055931 1108.060059 55.018742 2276.330078 62.310131 1224.109985 78.81073 1257.51001 87.044724 12334.509766 90.977257 2358.560059 94.065323 1895.180054 97.756401 1322.119995 106.065262 2319.610107 115.0392 6356.390137 115.075523 6305.97998 120.044678 15215.370117 121.348686 1388.530029 122.756752 1405.72998 130.065353 34441.398438 143.070358 55902.238281 144.044128 2441.439941 144.080887 17459.189453 146.060333 1591.790039 148.075684 76913.210938 154.064941 2204.860107 158.06012 47037.980469 162.091309 57354.070312 169.378754 1443.319946 172.061691 2801.709961 172.075729 35383.570312 176.070877 2777.679932 190.072357 1203.420044 190.086334 68370.1875 200.070541 42127.71875 218.081177 119858.476562 219.139511 1635.310059 234.961334 3395.689941 236.128159 5896.939941 246.113434 4748.189941 261.382294 1857.180054 281.174011 2018.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016281110 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-25-22-21-23-27(32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=FFTZUSAMEPOMPA-NSOVKSMOSA-N PUBMED=AP_208.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281110 SCANS=5170 54.33102 1600.319946 59.007229 1527.810059 59.38224 1669.619995 62.60022 1875.160034 71.086304 2191.179932 72.081612 1931.390015 84.081322 3079.77002 90.500557 1763.449951 92.554077 4396.419922 98.060448 7117.040039 101.072182 3001.820068 102.055367 2449.47998 104.507652 2064.870117 108.575706 2091.699951 113.071327 34236.589844 113.377502 1912.199951 114.055443 3034.51001 117.173363 1841.209961 127.0867 3021.580078 130.086456 3097.120117 144.08049 4059.709961 155.118073 51501.378906 156.102692 3764.560059 198.12381 322335.5625 199.107468 9860.660156 227.138992 20125.199219 244.165176 28599.919922 273.181732 3829.75 290.206146 4048.659912 324.326202 63402.300781 338.300232 2204.320068 338.34259 2963.51001 464.385834 8430.049805 473.395325 2248.639893 510.426575 38243.710938 556.462097 2620.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281112 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-serine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-10(6-4-5-8-15)13(20)17-11(9-18)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=JMLRMXQQGVVGPT-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281112 SCANS=5171 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281114 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C23H33N3O4/c1-4-6-7-12-20(27)26-21(15(3)5-2)22(28)25-19(23(29)30)13-16-14-24-18-11-9-8-10-17(16)18/h8-11,14-15,19,21,24H,4-7,12-13H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t15-,19+,21-/m1/s1 INCHIAUX=ZVDULTLEJDOAOG-MFMILTCTSA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281114 SCANS=5172 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281116 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281116 SCANS=5173 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016281118 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-serine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C30H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(35)33-27(25-34)29(36)32-24-21-20-22-26(31)30(37)38/h26-27,34H,2-25,31H2,1H3,(H,32,36)(H,33,35)(H,37,38)/t26-,27-/m0/s1 INCHIAUX=OLKDPLZWPSDBEF-SVBPBHIXSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281118 SCANS=5174 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281120 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-17(13-11-12-15-22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=LSVONOWWCLTFLV-AOIWGVFYSA-N PUBMED=AP_208.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281120 SCANS=5175 57.070869 3866.030029 69.824722 1391.939941 94.807861 2110.48999 98.060966 5287.129883 101.178673 1751.400024 102.05011 1855.069946 102.055542 10551.139648 102.061417 1456.609985 113.071426 12815.360352 119.086021 11281.530273 120.089478 8091.77002 121.065208 1669.390015 121.932648 1609.290039 127.086853 1697.339966 127.112518 6712.399902 128.951294 1492.530029 130.086563 9622.830078 144.081421 4881.189941 145.084976 2252.790039 155.11824 19568.859375 184.169586 21598.970703 198.123825 140372.0625 227.138733 8238.740234 244.165405 21755.269531 273.183777 3092.449951 281.223328 3965.030029 290.207977 6835.910156 324.227936 36641.988281 370.270233 18195.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016281122 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)26-21(28)17-19(24)22(29)25-18(2)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,29)(H,30,31)(H,26,27,28)/t18-,19-/m0/s1 INCHIAUX=PQVPYHFPFLGUJV-OALUTQOASA-N PUBMED=AP_208.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281122 SCANS=5176 72.081551 3696.209961 79.054893 2172.449951 80.032516 1603.339966 90.976929 2472.159912 93.070374 2524.669922 98.060623 4395.379883 102.055351 7119.919922 105.070618 1865.030029 107.086304 1756.300049 113.071297 13623.269531 127.086647 4146.790039 130.086136 10853.05957 133.812469 2028.339966 135.116745 4448.259766 144.080887 5898.209961 146.024017 10599.169922 147.027069 6624.609863 155.117874 65972.257812 155.416367 2089.290039 156.102036 2006.170044 156.138458 8681.360352 172.144196 14814.599609 184.170059 10698.360352 186.091248 3067.860107 187.095322 2519.370117 192.066498 3963.350098 193.069626 3040.429932 198.123749 141264.375 199.107956 3920.350098 201.160507 3017.649902 210.184982 23053.070312 217.142334 1618.51001 227.139328 12090.0 244.165344 23909.279297 256.247284 2639.22998 256.696869 1929.349976 270.217285 17454.019531 290.207977 5262.620117 298.248657 15254.80957 316.258789 2862.360107 328.183746 2000.609985 344.291809 3402.120117 350.244049 23715.570312 396.283569 20764.699219 396.321777 1999.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016281124 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H28N2O5/c1-5-12(3)17(22-18(24)13(4)6-2)19(25)21-16(20(26)27)11-14-7-9-15(23)10-8-14/h6-10,12,16-17,23H,5,11H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/b13-6+/t12-,16-,17-/m0/s1 INCHIAUX=XUSMZRKNGPHELS-TWQDFIANSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281124 SCANS=5177 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281126 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)17-10-7-6-8-12(16)14(20)18-11(2)15(21)22/h11-12H,3-10,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=OHVPYNIMFHYVEH-RYUDHWBXSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281126 SCANS=5178 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016281128 PEPMASS=444.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-16-12-11-14-19(24)22(29)26-20(17-27)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=AFKWVICQLJQRSH-PMACEKPBSA-N PUBMED=AP_208.mzML:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281128 SCANS=5179 57.070782 3274.959961 61.10128 1674.01001 71.086311 4263.350098 76.254601 1353.079956 81.070808 2120.209961 88.112694 3532.639893 92.554131 3978.310059 95.085732 1796.849976 101.393738 1717.969971 107.085762 2019.680054 116.089546 1891.170044 130.065308 9671.400391 131.085464 1709.449951 143.073441 1934.48999 144.044449 13244.110352 144.080902 119352.429688 155.117798 2022.349976 158.096619 6479.970215 161.107239 22574.460938 166.064453 1840.449951 168.080597 10034.660156 186.0914 117537.6875 188.0354 1932.219971 198.123337 10950.799805 199.054764 1884.410034 199.073318 8965.620117 244.165894 2549.310059 247.143967 3344.330078 272.141083 1779.040039 273.142639 3051.840088 299.162628 5460.47998 346.191986 16922.119141 380.328552 2367.669922 399.246948 3050.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016281130 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_208.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281130 SCANS=5180 69.070824 8601.509766 69.677902 1547.160034 76.014267 1052.160034 84.04512 3973.189941 86.097107 340754.59375 92.553543 1526.469971 100.446518 1483.48999 112.040176 2802.97998 118.12323 1267.280029 120.315727 1518.22998 130.049744 1481.170044 132.102081 350166.875 134.099808 1499.73999 140.03447 11888.55957 140.64595 1526.189941 158.04483 22167.320312 179.362991 1364.72998 209.660904 1525.109985 216.669434 1297.27002 218.092499 1895.619995 309.573761 1464.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281131 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_D-serine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(35)32-27(25-34)29(36)33-26(30(37)38)22-20-21-24-31/h26-27,34H,2-25,31H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t26-,27+/m0/s1 INCHIAUX=UQCHHURQCCYGRP-RRPNLBNLSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281131 SCANS=5181 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281133 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-13(2)11-18(24)22-10-4-5-17(22)19(25)21-16(20(26)27)12-14-6-8-15(23)9-7-14/h6-9,13,16-17,23H,3-5,10-12H2,1-2H3,(H,21,25)(H,26,27)/t13?,16-,17-/m0/s1 INCHIAUX=FKUOIMAWPRHPFW-LMARGRMVSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281133 SCANS=5182 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281135 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_208.mzML:scan:2290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281135 SCANS=5183 54.469631 1102.51001 58.686989 1169.25 61.925541 1252.26001 67.97863 1361.699951 72.081642 2698.370117 89.060059 5226.75 99.84922 1664.050049 102.055199 2173.209961 113.07119 5473.549805 123.113419 1420.589966 127.086967 3274.300049 130.086258 3600.909912 133.085876 3725.290039 145.060516 1863.589966 155.117813 22881.210938 160.534821 1654.339966 170.153503 3579.080078 173.092178 4369.569824 198.123688 48589.640625 208.965683 1894.349976 227.138321 15079.030273 238.754822 1645.550049 244.165329 17566.369141 290.20578 1829.900024 342.239777 19130.369141 388.821899 1651.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016281137 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_208.mzML:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281137 SCANS=5184 56.779079 1359.410034 58.70113 1502.709961 71.086281 3108.26001 72.081512 3224.48999 85.381271 1250.819946 89.060463 3502.199951 102.055603 1639.890015 110.009621 1408.51001 113.071243 4988.640137 116.973648 1398.569946 123.678223 1512.959961 133.086426 3423.149902 145.060211 3350.679932 153.575699 1551.180054 155.117935 20514.390625 170.154037 5409.660156 172.144684 3189.030029 198.123825 40139.789062 227.139023 14032.860352 228.261444 1660.310059 244.165558 12906.019531 342.238129 13264.400391 368.407867 1755.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016281140 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-threonine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)16-7-5-4-6-10(15)13(20)17-11(9(3)18)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=DRUIDWICARTUQL-VWYCJHECSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281140 SCANS=5185 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281142 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H33N3O4/c1-4-6-7-12-20(27)26-21(15(3)5-2)22(28)25-19(23(29)30)13-16-14-24-18-11-9-8-10-17(16)18/h8-11,14-15,19,21,24H,4-7,12-13H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t15-,19-,21-/m0/s1 INCHIAUX=ZVDULTLEJDOAOG-ZRCAFCQKSA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281142 SCANS=5186 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281143 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281143 SCANS=5187 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281145 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281145 SCANS=5188 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016281147 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_glycine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCC(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)26-19-23(30)27-22(29)18-20(25)24(31)32/h20H,2-19,25H2,1H3,(H,26,28)(H,31,32)(H,27,29,30)/t20-/m0/s1 INCHIAUX=SYUSWWYDYKNYOU-FQEVSTJZSA-N PUBMED=AP_208.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281147 SCANS=5189 71.085983 1879.719971 88.112663 12790.469727 113.07103 1944.459961 144.08075 8393.740234 145.084366 2566.699951 155.117752 3198.610107 160.076096 8016.459961 162.091217 12072.299805 172.075607 26547.919922 189.102356 51004.25 198.123596 11531.419922 200.070633 20918.900391 217.097305 3865.810059 223.908463 2019.25 224.200668 2774.689941 241.110016 1751.47998 244.167374 1864.02002 248.508408 1743.5 287.175629 13200.990234 304.201172 4592.77002 324.194611 2178.840088 325.491425 1981.72998 341.223419 15433.580078 410.303986 3616.01001 456.32486 10202.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016281150 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tryptophan_L-isoleucine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H33N3O4/c1-5-14(3)11-20(27)25-19(22(28)26-21(23(29)30)15(4)6-2)12-16-13-24-18-10-8-7-9-17(16)18/h7-10,13-15,19,21,24H,5-6,11-12H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t14?,15-,19-,21-/m0/s1 INCHIAUX=RDOBZXHCDOFCMK-WXZBPOOQSA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281150 SCANS=5190 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281151 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-phenylalanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(2)15(22)18-12(9-14(20)21)16(23)19-13(17(24)25)8-11-6-4-3-5-7-11/h3-7,12-13H,1,8-9H2,2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=HKONFFLPDNQLBT-STQMWFEESA-N PUBMED=AP_208.mzML:scan:2953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281151 SCANS=5191 50.484982 1095.079956 55.018661 2378.47998 55.775928 1479.98999 59.167591 1242.329956 60.34581 1417.069946 69.034157 1900.890015 72.081543 1469.089966 73.491219 1191.550049 75.420013 1386.329956 76.039948 5000.959961 92.554337 2772.48999 99.044601 5456.359863 101.023804 1881.319946 101.966583 1378.540039 104.071068 6277.990234 116.070953 10658.330078 125.981613 1399.47998 144.044479 19183.919922 146.023605 2018.609985 162.054901 4228.970215 162.846664 1409.890015 174.055267 9061.25 180.18071 1472.459961 187.271759 1496.680054 188.034271 91156.703125 189.037598 2882.560059 216.065506 69337.398438 234.07608 17661.849609 238.217316 2368.530029 240.102615 2213.23999 258.112701 16163.950195 296.227875 2170.72998 349.245758 78326.0 349.281586 5417.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016281153 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-2-3-4-7-18(24)22-12-5-6-17(22)19(25)21-16(20(26)27)13-14-8-10-15(23)11-9-14/h8-11,16-17,23H,2-7,12-13H2,1H3,(H,21,25)(H,26,27)/t16-,17-/m0/s1 INCHIAUX=BELXYLCQCHLEIB-IRXDYDNUSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281153 SCANS=5192 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281156 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-7-5-4-6-10(15)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11+/m0/s1 INCHIAUX=OGTJHRZFQFWOAJ-WSAUGYEQSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281156 SCANS=5193 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281157 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_208.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281157 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281157 SCANS=5194 53.945789 1491.76001 55.404949 1738.910034 59.73378 1539.310059 63.935551 1499.060059 66.921402 1836.959961 75.137848 2005.719971 77.039513 3150.360107 77.405197 1805.839966 79.054993 7624.549805 91.054649 12223.040039 92.547394 2651.379883 93.070503 16237.299805 94.86515 1839.400024 95.049911 6028.379883 96.07235 1791.079956 97.277473 1945.280029 103.054703 115864.882812 105.044937 2669.120117 106.78125 1969.280029 107.049553 34749.230469 118.06514 3510.050049 120.081108 2353651.25 124.081497 1871.849976 131.049255 64294.710938 133.710236 1630.140015 148.075836 1844.76001 149.059845 59918.359375 158.84584 1815.959961 164.919861 3141.399902 166.086334 1116969.375 167.070007 2507.399902 193.152313 1891.969971 196.507324 1935.680054 241.432526 1635.550049 249.246414 1849.369995 300.946075 1938.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016281159 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_208.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281159 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281159 SCANS=5195 82.954674 1321.47998 92.547523 1423.0 100.738586 1333.170044 126.91246 1450.130005 141.019592 1459.25 146.162949 1720.209961 160.076096 4761.939941 177.410599 1615.810059 188.031631 4631.819824 188.068253 126278.03125 239.38295 1444.97998 256.482697 1459.829956 268.574707 1486.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016281161 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-phenylalanine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)21-16(19(25)20-14-18(23)24)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1 INCHIAUX=VCMDJQPNZSOWKO-INIZCTEOSA-N PUBMED=AP_208.mzML:scan:2968 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281161 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281161 SCANS=5196 55.018719 1979.469971 63.34166 1451.77002 65.532402 1399.880005 76.040009 2686.179932 80.265228 1376.359985 81.070312 2273.669922 88.112663 5659.660156 91.054604 1813.48999 92.005203 1565.650024 92.980232 1552.199951 93.070267 5984.5 103.054604 2565.189941 104.070976 4606.5 104.228073 1584.650024 116.070831 6835.859863 121.065033 107014.84375 130.065125 1583.0 138.091354 37075.738281 138.101608 2460.810059 144.044617 4941.569824 146.023911 7590.149902 146.059647 3464.23999 148.075928 2060.709961 149.132675 3112.080078 156.138 9149.589844 160.07605 1879.890015 162.054901 12292.040039 174.054993 139827.0 184.133316 13623.509766 188.034424 20909.509766 188.070541 19477.589844 191.407562 1551.969971 216.065308 44040.011719 234.076508 5367.680176 262.107208 9102.080078 303.137695 2934.100098 303.170074 24639.560547 304.226837 64060.949219 331.201538 2203.969971 349.245972 154133.078125 349.279541 5789.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016281163 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281163 SCANS=5197 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016281165 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)18-11(3)14(20)17-8-6-5-7-12(16)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=CCFKDGSEZWCKSQ-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281165 SCANS=5198 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016281167 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_208.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281167 SCANS=5199 53.188751 1158.680054 61.254051 1102.560059 70.065964 90124.75 72.050522 1413.569946 76.376648 1458.109985 86.097092 2897.959961 90.055611 5188.839844 92.548042 1598.579956 102.128304 1537.22998 106.049744 1908.920044 116.070976 388414.75 122.027527 4680.049805 138.777435 1580.339966 151.983612 3010.560059 172.060318 2283.879883 180.98851 1546.709961 232.027771 1767.969971 273.003937 2294.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016281169 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=UVVCVMXHJYQZKM-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281169 SCANS=5200 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281171 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-10(6-4-5-8-15)13(19)17-11(9-22)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=HTXHJGYFGKGZRY-HFCJNZDQSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281171 SCANS=5201 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281173 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_L-leucine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-4-5-6-18(24)21-16(12-14-7-9-15(23)10-8-14)19(25)22-17(20(26)27)11-13(2)3/h4,7-10,13,16-17,23H,1,5-6,11-12H2,2-3H3,(H,21,24)(H,22,25)(H,26,27)/t16-,17-/m0/s1 INCHIAUX=XDAKXTQVKAMNFH-IRXDYDNUSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281173 SCANS=5202 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281175 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-serine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-8-5-4-6-10(15)13(20)17-11(9-18)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=FZWCNIHSXOPPDM-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281175 SCANS=5203 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281178 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_208.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281178 SCANS=5204 50.112331 1182.329956 51.154541 1284.369995 51.219669 1148.329956 53.994629 1126.26001 59.553928 1225.069946 61.766991 1573.140015 69.343933 1622.300049 86.097153 16190.769531 87.305962 1481.170044 91.054787 6476.890137 95.049767 3254.939941 100.116287 1333.430054 115.295563 1397.219971 115.329498 1344.560059 119.049507 17494.080078 123.044189 28947.630859 132.10199 22747.560547 136.07579 96589.179688 144.013443 6140.709961 144.997757 2706.120117 147.044037 13236.730469 165.054688 83108.429688 182.081223 89195.820312 193.030914 1495.310059 212.076782 1773.670044 214.091644 2851.219971 240.232101 3232.139893 268.263519 4289.819824 272.099121 1934.329956 293.146454 1820.290039 328.130463 1706.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016281179 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-alanine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)16-8-4-3-5-11(15)13(20)17-10(2)14(21)22/h10-11H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=SVZPFUPCSZDMMK-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281179 SCANS=5205 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281181 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_208.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281181 SCANS=5206 51.48444 1210.119995 51.82745 1020.650024 52.524792 1063.890015 56.05043 8384.820312 56.945721 1085.5 61.011459 5158.720215 69.529129 1176.040039 70.719223 1279.709961 84.081108 1726.619995 86.097092 5752.410156 87.026733 2102.939941 102.055511 7769.200195 104.053284 49055.269531 112.112602 2327.060059 129.138458 1871.75 132.101639 2599.560059 132.214737 1671.47998 133.031937 61119.320312 150.058395 126472.429688 152.101898 3317.379883 158.045364 1612.530029 168.058914 4915.5 170.030792 1434.900024 210.043137 1477.030029 233.165329 1565.810059 238.037704 2446.929932 256.049164 6217.0 266.034119 2198.360107 274.415436 1336.51001 307.195312 1497.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016281183 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281183 SCANS=5207 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016281185 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-lysine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C30H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(35)32-24-21-20-22-26(31)29(36)33-27(25-34)30(37)38/h26-27,34H,2-25,31H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t26-,27-/m0/s1 INCHIAUX=WCQVZZNALJIMCG-SVBPBHIXSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281185 SCANS=5208 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281187 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)17-11(3)14(20)18-12(15(21)22)8-5-6-9-16/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=OCBUAJHHGBPQSZ-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281187 SCANS=5209 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016281189 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_208.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281189 SCANS=5210 51.48444 1210.119995 51.82745 1020.650024 52.524792 1063.890015 56.05043 8384.820312 56.945721 1085.5 61.011459 5158.720215 69.529129 1176.040039 70.719223 1279.709961 84.081108 1726.619995 86.097092 5752.410156 87.026733 2102.939941 102.055511 7769.200195 104.053284 49055.269531 112.112602 2327.060059 129.138458 1871.75 132.101639 2599.560059 132.214737 1671.47998 133.031937 61119.320312 150.058395 126472.429688 152.101898 3317.379883 158.045364 1612.530029 168.058914 4915.5 170.030792 1434.900024 210.043137 1477.030029 233.165329 1565.810059 238.037704 2446.929932 256.049164 6217.0 266.034119 2198.360107 274.415436 1336.51001 307.195312 1497.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016281191 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)17-11(3)14(20)18-12(15(21)22)7-5-6-8-16/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=KWVGYHAEJBBNHL-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281191 SCANS=5211 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016281193 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281193 SCANS=5212 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016281195 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281195 SCANS=5213 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281197 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_208.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281197 SCANS=5214 51.48444 1210.119995 51.82745 1020.650024 52.524792 1063.890015 56.05043 8384.820312 56.945721 1085.5 61.011459 5158.720215 69.529129 1176.040039 70.719223 1279.709961 84.081108 1726.619995 86.097092 5752.410156 87.026733 2102.939941 102.055511 7769.200195 104.053284 49055.269531 112.112602 2327.060059 129.138458 1871.75 132.101639 2599.560059 132.214737 1671.47998 133.031937 61119.320312 150.058395 126472.429688 152.101898 3317.379883 158.045364 1612.530029 168.058914 4915.5 170.030792 1434.900024 210.043137 1477.030029 233.165329 1565.810059 238.037704 2446.929932 256.049164 6217.0 266.034119 2198.360107 274.415436 1336.51001 307.195312 1497.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016281199 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-JKSUJKDBSA-N PUBMED=AP_208.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281199 SCANS=5215 50.035648 1369.52002 58.289558 1340.170044 59.397011 1583.469971 63.39896 1464.380005 71.086327 3674.699951 84.032097 1486.800049 86.091438 1376.300049 88.112732 47133.019531 88.993118 1604.569946 89.03936 4313.220215 99.104881 1460.73999 116.049606 6000.529785 118.065643 8964.660156 119.681084 1458.869995 134.060089 6851.509766 144.044495 111840.828125 144.081024 6817.799805 144.101868 2712.800049 145.064911 4384.580078 149.047089 3258.840088 154.26181 1600.48999 162.05481 16039.230469 162.091629 8252.900391 172.06192 3052.870117 172.075729 48885.011719 182.190048 1727.400024 187.086578 5754.700195 188.034256 344761.34375 189.102646 8239.959961 200.071014 52054.800781 215.08165 101015.15625 216.065536 169558.484375 233.091705 3102.790039 243.076569 27986.830078 261.122833 13050.419922 287.17572 11390.0 323.468231 1890.660034 330.143799 42628.21875 330.180847 76837.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016281200 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=SWGIYJWNBRFPFH-HFCJNZDQSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281200 SCANS=5216 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281202 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-lysine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C30H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(35)32-26(22-20-21-24-31)29(36)33-27(25-34)30(37)38/h26-27,34H,2-25,31H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t26-,27-/m0/s1 INCHIAUX=ACHSTOVLBKYWMW-SVBPBHIXSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281202 SCANS=5217 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281204 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_208.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281204 SCANS=5218 69.070824 8601.509766 69.677902 1547.160034 76.014267 1052.160034 84.04512 3973.189941 86.097107 340754.59375 92.553543 1526.469971 100.446518 1483.48999 112.040176 2802.97998 118.12323 1267.280029 120.315727 1518.22998 130.049744 1481.170044 132.102081 350166.875 134.099808 1499.73999 140.03447 11888.55957 140.64595 1526.189941 158.04483 22167.320312 179.362991 1364.72998 209.660904 1525.109985 216.669434 1297.27002 218.092499 1895.619995 309.573761 1464.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281206 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281206 SCANS=5219 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281208 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281208 SCANS=5220 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281210 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_208.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281210 SCANS=5221 50.112331 1182.329956 51.154541 1284.369995 51.219669 1148.329956 53.994629 1126.26001 59.553928 1225.069946 61.766991 1573.140015 69.343933 1622.300049 86.097153 16190.769531 87.305962 1481.170044 91.054787 6476.890137 95.049767 3254.939941 100.116287 1333.430054 115.295563 1397.219971 115.329498 1344.560059 119.049507 17494.080078 123.044189 28947.630859 132.10199 22747.560547 136.07579 96589.179688 144.013443 6140.709961 144.997757 2706.120117 147.044037 13236.730469 165.054688 83108.429688 182.081223 89195.820312 193.030914 1495.310059 212.076782 1773.670044 214.091644 2851.219971 240.232101 3232.139893 268.263519 4289.819824 272.099121 1934.329956 293.146454 1820.290039 328.130463 1706.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016281212 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_D-serine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C30H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(35)33-27(25-34)29(36)32-24-21-20-22-26(31)30(37)38/h26-27,34H,2-25,31H2,1H3,(H,32,36)(H,33,35)(H,37,38)/t26-,27+/m0/s1 INCHIAUX=OLKDPLZWPSDBEF-RRPNLBNLSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281212 SCANS=5222 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281214 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281214 SCANS=5223 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016281216 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)17-11(8-22)13(19)16-10(14(20)21)6-4-5-7-15/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=IKVJXINJKOHERQ-HJUGMNLHSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281216 SCANS=5224 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281218 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_208.mzML:scan:2290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281218 SCANS=5225 54.469631 1102.51001 58.686989 1169.25 61.925541 1252.26001 67.97863 1361.699951 72.081642 2698.370117 89.060059 5226.75 99.84922 1664.050049 102.055199 2173.209961 113.07119 5473.549805 123.113419 1420.589966 127.086967 3274.300049 130.086258 3600.909912 133.085876 3725.290039 145.060516 1863.589966 155.117813 22881.210938 160.534821 1654.339966 170.153503 3579.080078 173.092178 4369.569824 198.123688 48589.640625 208.965683 1894.349976 227.138321 15079.030273 238.754822 1645.550049 244.165329 17566.369141 290.20578 1829.900024 342.239777 19130.369141 388.821899 1651.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016281220 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_208.mzML:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281220 SCANS=5226 56.779079 1359.410034 58.70113 1502.709961 71.086281 3108.26001 72.081512 3224.48999 85.381271 1250.819946 89.060463 3502.199951 102.055603 1639.890015 110.009621 1408.51001 113.071243 4988.640137 116.973648 1398.569946 123.678223 1512.959961 133.086426 3423.149902 145.060211 3350.679932 153.575699 1551.180054 155.117935 20514.390625 170.154037 5409.660156 172.144684 3189.030029 198.123825 40139.789062 227.139023 14032.860352 228.261444 1660.310059 244.165558 12906.019531 342.238129 13264.400391 368.407867 1755.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016281223 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_208.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281223 SCANS=5227 51.48444 1210.119995 51.82745 1020.650024 52.524792 1063.890015 56.05043 8384.820312 56.945721 1085.5 61.011459 5158.720215 69.529129 1176.040039 70.719223 1279.709961 84.081108 1726.619995 86.097092 5752.410156 87.026733 2102.939941 102.055511 7769.200195 104.053284 49055.269531 112.112602 2327.060059 129.138458 1871.75 132.101639 2599.560059 132.214737 1671.47998 133.031937 61119.320312 150.058395 126472.429688 152.101898 3317.379883 158.045364 1612.530029 168.058914 4915.5 170.030792 1434.900024 210.043137 1477.030029 233.165329 1565.810059 238.037704 2446.929932 256.049164 6217.0 266.034119 2198.360107 274.415436 1336.51001 307.195312 1497.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016281225 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)16-9(3)13(20)17-10(14(21)22)5-6-11(15)18/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=KBEIEJIPTPHNAQ-AGROOBSYSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281225 SCANS=5228 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281226 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_208.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281226 SCANS=5229 50.112331 1182.329956 51.154541 1284.369995 51.219669 1148.329956 53.994629 1126.26001 59.553928 1225.069946 61.766991 1573.140015 69.343933 1622.300049 86.097153 16190.769531 87.305962 1481.170044 91.054787 6476.890137 95.049767 3254.939941 100.116287 1333.430054 115.295563 1397.219971 115.329498 1344.560059 119.049507 17494.080078 123.044189 28947.630859 132.10199 22747.560547 136.07579 96589.179688 144.013443 6140.709961 144.997757 2706.120117 147.044037 13236.730469 165.054688 83108.429688 182.081223 89195.820312 193.030914 1495.310059 212.076782 1773.670044 214.091644 2851.219971 240.232101 3232.139893 268.263519 4289.819824 272.099121 1934.329956 293.146454 1820.290039 328.130463 1706.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016281228 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=AP_208.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281228 SCANS=5230 72.081551 3696.209961 79.054893 2172.449951 80.032516 1603.339966 90.976929 2472.159912 93.070374 2524.669922 98.060623 4395.379883 102.055351 7119.919922 105.070618 1865.030029 107.086304 1756.300049 113.071297 13623.269531 127.086647 4146.790039 130.086136 10853.05957 133.812469 2028.339966 135.116745 4448.259766 144.080887 5898.209961 146.024017 10599.169922 147.027069 6624.609863 155.117874 65972.257812 155.416367 2089.290039 156.102036 2006.170044 156.138458 8681.360352 172.144196 14814.599609 184.170059 10698.360352 186.091248 3067.860107 187.095322 2519.370117 192.066498 3963.350098 193.069626 3040.429932 198.123749 141264.375 199.107956 3920.350098 201.160507 3017.649902 210.184982 23053.070312 217.142334 1618.51001 227.139328 12090.0 244.165344 23909.279297 256.247284 2639.22998 256.696869 1929.349976 270.217285 17454.019531 290.207977 5262.620117 298.248657 15254.80957 316.258789 2862.360107 328.183746 2000.609985 344.291809 3402.120117 350.244049 23715.570312 396.283569 20764.699219 396.321777 1999.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016281231 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)12(13(19)14-7-11(17)18)15-10(16)6-8(2)3/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=ADXVSEOYCUTOCM-BXKDBHETSA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281231 SCANS=5231 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016281233 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)17-9-6-5-8-12(16)14(20)18-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=WAAVYRYUYXVWGQ-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281233 SCANS=5232 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016281235 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)18-12(7-5-6-8-16)14(20)17-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=PXFKBVPYSFTTON-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281235 SCANS=5233 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016281237 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-17(21(28)29)13-11-12-15-22/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=CLPWTEAZYQMYJF-AOIWGVFYSA-N PUBMED=AP_208.mzML:scan:2946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281237 SCANS=5234 57.070869 3866.030029 69.824722 1391.939941 94.807861 2110.48999 98.060966 5287.129883 101.178673 1751.400024 102.05011 1855.069946 102.055542 10551.139648 102.061417 1456.609985 113.071426 12815.360352 119.086021 11281.530273 120.089478 8091.77002 121.065208 1669.390015 121.932648 1609.290039 127.086853 1697.339966 127.112518 6712.399902 128.951294 1492.530029 130.086563 9622.830078 144.081421 4881.189941 145.084976 2252.790039 155.11824 19568.859375 184.169586 21598.970703 198.123825 140372.0625 227.138733 8238.740234 244.165405 21755.269531 273.183777 3092.449951 281.223328 3965.030029 290.207977 6835.910156 324.227936 36641.988281 370.270233 18195.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016281239 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_208.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281239 SCANS=5235 57.401138 1523.189941 72.580673 1747.430054 75.164787 1485.130005 77.039322 3187.810059 83.793518 1732.109985 88.098541 1411.97998 91.054764 33210.988281 92.546867 2548.679932 93.070473 90527.03125 95.049637 16284.849609 103.05468 51224.558594 103.061119 3517.899902 105.045013 4854.859863 105.069839 2254.929932 113.014526 1791.530029 118.065514 2238.47998 119.049431 7208.910156 121.065071 1314226.75 135.044022 2969.649902 146.059998 23449.839844 147.043961 6550.060059 147.079834 2122.169922 149.096115 72486.117188 164.070557 538841.5625 165.054565 27344.539062 174.090973 1946.890015 178.375778 1735.719971 192.1017 47347.640625 193.085953 149684.15625 198.185364 4226.410156 208.060425 98464.90625 226.070831 5872.540039 236.09166 886985.5625 254.101654 6969.209961 282.132874 18543.939453 315.193848 2080.97998 320.513031 2141.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016281241 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_208.mzML:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281241 SCANS=5236 50.285229 1080.540039 57.017399 1616.050049 58.72224 1298.410034 63.845402 1395.880005 69.070549 2367.899902 70.591469 1417.689941 89.060249 7287.939941 92.272232 1645.199951 98.984573 5153.689941 116.049507 3141.23999 125.555969 1435.5 128.049789 4901.640137 133.086029 4931.77002 143.05986 4031.580078 144.044464 199253.84375 145.084076 1730.219971 146.060059 19164.119141 162.054871 8508.639648 171.055374 12448.099609 172.039566 1712.900024 174.055084 11663.110352 187.050064 41195.75 187.067123 2177.459961 199.050201 390709.96875 210.705917 1616.02002 217.060394 11029.339844 240.230927 8155.709961 241.235626 28415.570312 255.112793 47711.359375 262.774933 1752.650024 272.139099 6318.459961 298.11853 91105.992188 316.129486 6018.220215 327.203033 2344.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016281243 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)20-14-18(23)21-16(19(24)25)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=WFADRWVXQWSRHO-INIZCTEOSA-N PUBMED=AP_208.mzML:scan:2968 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281243 SCANS=5237 55.018719 1979.469971 63.34166 1451.77002 65.532402 1399.880005 76.040009 2686.179932 80.265228 1376.359985 81.070312 2273.669922 88.112663 5659.660156 91.054604 1813.48999 92.005203 1565.650024 92.980232 1552.199951 93.070267 5984.5 103.054604 2565.189941 104.070976 4606.5 104.228073 1584.650024 116.070831 6835.859863 121.065033 107014.84375 130.065125 1583.0 138.091354 37075.738281 138.101608 2460.810059 144.044617 4941.569824 146.023911 7590.149902 146.059647 3464.23999 148.075928 2060.709961 149.132675 3112.080078 156.138 9149.589844 160.07605 1879.890015 162.054901 12292.040039 174.054993 139827.0 184.133316 13623.509766 188.034424 20909.509766 188.070541 19477.589844 191.407562 1551.969971 216.065308 44040.011719 234.076508 5367.680176 262.107208 9102.080078 303.137695 2934.100098 303.170074 24639.560547 304.226837 64060.949219 331.201538 2203.969971 349.245972 154133.078125 349.279541 5789.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016281245 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_208.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281245 SCANS=5238 51.48444 1210.119995 51.82745 1020.650024 52.524792 1063.890015 56.05043 8384.820312 56.945721 1085.5 61.011459 5158.720215 69.529129 1176.040039 70.719223 1279.709961 84.081108 1726.619995 86.097092 5752.410156 87.026733 2102.939941 102.055511 7769.200195 104.053284 49055.269531 112.112602 2327.060059 129.138458 1871.75 132.101639 2599.560059 132.214737 1671.47998 133.031937 61119.320312 150.058395 126472.429688 152.101898 3317.379883 158.045364 1612.530029 168.058914 4915.5 170.030792 1434.900024 210.043137 1477.030029 233.165329 1565.810059 238.037704 2446.929932 256.049164 6217.0 266.034119 2198.360107 274.415436 1336.51001 307.195312 1497.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016281247 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_208.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281247 SCANS=5239 53.945789 1491.76001 55.404949 1738.910034 59.73378 1539.310059 63.935551 1499.060059 66.921402 1836.959961 75.137848 2005.719971 77.039513 3150.360107 77.405197 1805.839966 79.054993 7624.549805 91.054649 12223.040039 92.547394 2651.379883 93.070503 16237.299805 94.86515 1839.400024 95.049911 6028.379883 96.07235 1791.079956 97.277473 1945.280029 103.054703 115864.882812 105.044937 2669.120117 106.78125 1969.280029 107.049553 34749.230469 118.06514 3510.050049 120.081108 2353651.25 124.081497 1871.849976 131.049255 64294.710938 133.710236 1630.140015 148.075836 1844.76001 149.059845 59918.359375 158.84584 1815.959961 164.919861 3141.399902 166.086334 1116969.375 167.070007 2507.399902 193.152313 1891.969971 196.507324 1935.680054 241.432526 1635.550049 249.246414 1849.369995 300.946075 1938.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016281249 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_208.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281249 SCANS=5240 82.954674 1321.47998 92.547523 1423.0 100.738586 1333.170044 126.91246 1450.130005 141.019592 1459.25 146.162949 1720.209961 160.076096 4761.939941 177.410599 1615.810059 188.031631 4631.819824 188.068253 126278.03125 239.38295 1444.97998 256.482697 1459.829956 268.574707 1486.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016281251 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-serine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)16-7-5-4-6-10(15)13(20)17-11(8-18)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=DRYGGARCNGEFKX-HJUGMNLHSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281251 SCANS=5241 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281253 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)16-9(3)13(20)17-11(18)7-6-10(15)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,19)(H,21,22)(H,17,18,20)/t8?,9-,10-/m0/s1 INCHIAUX=CJKSIFKDCXUNSJ-AGROOBSYSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281253 SCANS=5242 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281255 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281255 SCANS=5243 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016281257 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H28N2O5/c1-4-6-7-17(24)22-18(13(3)5-2)19(25)21-16(20(26)27)12-14-8-10-15(23)11-9-14/h4,8-11,13,16,18,23H,1,5-7,12H2,2-3H3,(H,21,25)(H,22,24)(H,26,27)/t13-,16-,18-/m0/s1 INCHIAUX=NVFGJMUKKOUBHL-OWQGQXMQSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281257 SCANS=5244 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281260 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_208.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281260 SCANS=5245 50.112331 1182.329956 51.154541 1284.369995 51.219669 1148.329956 53.994629 1126.26001 59.553928 1225.069946 61.766991 1573.140015 69.343933 1622.300049 86.097153 16190.769531 87.305962 1481.170044 91.054787 6476.890137 95.049767 3254.939941 100.116287 1333.430054 115.295563 1397.219971 115.329498 1344.560059 119.049507 17494.080078 123.044189 28947.630859 132.10199 22747.560547 136.07579 96589.179688 144.013443 6140.709961 144.997757 2706.120117 147.044037 13236.730469 165.054688 83108.429688 182.081223 89195.820312 193.030914 1495.310059 212.076782 1773.670044 214.091644 2851.219971 240.232101 3232.139893 268.263519 4289.819824 272.099121 1934.329956 293.146454 1820.290039 328.130463 1706.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016281262 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281262 SCANS=5246 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016281264 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H33N3O4/c1-5-8-15(4)21(27)25-19(11-14(2)3)22(28)26-20(23(29)30)12-16-13-24-18-10-7-6-9-17(16)18/h6-7,9-10,13-15,19-20,24H,5,8,11-12H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t15?,19-,20-/m0/s1 INCHIAUX=DUORJEZTGTVPSS-FIRGRZAASA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281264 SCANS=5247 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281265 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281265 SCANS=5248 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016281268 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-glutamine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-12(19)16-9(2)13(20)17-10(14(21)22)7-8-11(15)18/h9-10H,3-8H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=ZMESWVGEDUYXHB-UWVGGRQHSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281268 SCANS=5249 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281270 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_208.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281270 SCANS=5250 53.188751 1158.680054 61.254051 1102.560059 70.065964 90124.75 72.050522 1413.569946 76.376648 1458.109985 86.097092 2897.959961 90.055611 5188.839844 92.548042 1598.579956 102.128304 1537.22998 106.049744 1908.920044 116.070976 388414.75 122.027527 4680.049805 138.777435 1580.339966 151.983612 3010.560059 172.060318 2283.879883 180.98851 1546.709961 232.027771 1767.969971 273.003937 2294.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016281272 PEPMASS=444.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-16-20(27)22(29)26-19(15-13-14-17-24)21(28)25-18(2)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=RTVTXFPCQBYMFH-NFBCFJMWSA-N PUBMED=AP_208.mzML:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281272 SCANS=5251 57.070782 3274.959961 61.10128 1674.01001 71.086311 4263.350098 76.254601 1353.079956 81.070808 2120.209961 88.112694 3532.639893 92.554131 3978.310059 95.085732 1796.849976 101.393738 1717.969971 107.085762 2019.680054 116.089546 1891.170044 130.065308 9671.400391 131.085464 1709.449951 143.073441 1934.48999 144.044449 13244.110352 144.080902 119352.429688 155.117798 2022.349976 158.096619 6479.970215 161.107239 22574.460938 166.064453 1840.449951 168.080597 10034.660156 186.0914 117537.6875 188.0354 1932.219971 198.123337 10950.799805 199.054764 1884.410034 199.073318 8965.620117 244.165894 2549.310059 247.143967 3344.330078 272.141083 1779.040039 273.142639 3051.840088 299.162628 5460.47998 346.191986 16922.119141 380.328552 2367.669922 399.246948 3050.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016281275 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281275 SCANS=5252 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281277 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)16-7-5-4-6-10(15)13(19)17-11(8-22)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=IGRRNBSIDXGNHR-HJUGMNLHSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281277 SCANS=5253 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281279 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-glutamine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C23H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)26-19(16-17-20(24)27)23(31)25-18-22(29)30/h19H,2-18H2,1H3,(H2,24,27)(H,25,31)(H,26,28)(H,29,30)/t19-/m0/s1 INCHIAUX=MCKFJUHZSCCVNC-IBGZPJMESA-N PUBMED=AP_208.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281279 SCANS=5254 72.081551 3696.209961 79.054893 2172.449951 80.032516 1603.339966 90.976929 2472.159912 93.070374 2524.669922 98.060623 4395.379883 102.055351 7119.919922 105.070618 1865.030029 107.086304 1756.300049 113.071297 13623.269531 127.086647 4146.790039 130.086136 10853.05957 133.812469 2028.339966 135.116745 4448.259766 144.080887 5898.209961 146.024017 10599.169922 147.027069 6624.609863 155.117874 65972.257812 155.416367 2089.290039 156.102036 2006.170044 156.138458 8681.360352 172.144196 14814.599609 184.170059 10698.360352 186.091248 3067.860107 187.095322 2519.370117 192.066498 3963.350098 193.069626 3040.429932 198.123749 141264.375 199.107956 3920.350098 201.160507 3017.649902 210.184982 23053.070312 217.142334 1618.51001 227.139328 12090.0 244.165344 23909.279297 256.247284 2639.22998 256.696869 1929.349976 270.217285 17454.019531 290.207977 5262.620117 298.248657 15254.80957 316.258789 2862.360107 328.183746 2000.609985 344.291809 3402.120117 350.244049 23715.570312 396.283569 20764.699219 396.321777 1999.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016281281 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281281 SCANS=5255 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281283 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_208.mzML:scan:2290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281283 SCANS=5256 54.469631 1102.51001 58.686989 1169.25 61.925541 1252.26001 67.97863 1361.699951 72.081642 2698.370117 89.060059 5226.75 99.84922 1664.050049 102.055199 2173.209961 113.07119 5473.549805 123.113419 1420.589966 127.086967 3274.300049 130.086258 3600.909912 133.085876 3725.290039 145.060516 1863.589966 155.117813 22881.210938 160.534821 1654.339966 170.153503 3579.080078 173.092178 4369.569824 198.123688 48589.640625 208.965683 1894.349976 227.138321 15079.030273 238.754822 1645.550049 244.165329 17566.369141 290.20578 1829.900024 342.239777 19130.369141 388.821899 1651.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016281284 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_208.mzML:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281284 SCANS=5257 56.779079 1359.410034 58.70113 1502.709961 71.086281 3108.26001 72.081512 3224.48999 85.381271 1250.819946 89.060463 3502.199951 102.055603 1639.890015 110.009621 1408.51001 113.071243 4988.640137 116.973648 1398.569946 123.678223 1512.959961 133.086426 3423.149902 145.060211 3350.679932 153.575699 1551.180054 155.117935 20514.390625 170.154037 5409.660156 172.144684 3189.030029 198.123825 40139.789062 227.139023 14032.860352 228.261444 1660.310059 244.165558 12906.019531 342.238129 13264.400391 368.407867 1755.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016281286 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281286 SCANS=5258 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016281288 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-tyrosine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C20H28N2O5/c1-4-6-7-17(24)22-18(13(3)5-2)19(25)21-16(20(26)27)12-14-8-10-15(23)11-9-14/h4,8-11,13,16,18,23H,1,5-7,12H2,2-3H3,(H,21,25)(H,22,24)(H,26,27)/t13-,16+,18-/m1/s1 INCHIAUX=NVFGJMUKKOUBHL-RPVQJOFSSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281288 SCANS=5259 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281290 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-threonine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)16-10(6-4-5-7-15)13(20)17-11(9(3)18)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=AYUAOOBATBSAPQ-VWYCJHECSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281290 SCANS=5260 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281292 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-isoleucine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)12(13(18)19)15-11(17)7-14-10(16)6-8(2)3/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=ALEXCGSGXRPJIW-CABZTGNLSA-N PUBMED=AP_208.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281292 SCANS=5261 69.070633 3382.629883 71.049843 9917.290039 82.431122 1245.920044 84.081123 1415.5 90.055473 5801.0 90.977051 3634.570068 98.060387 4596.649902 99.044563 93270.65625 110.060303 9326.30957 112.076042 10624.120117 129.102386 51382.96875 135.08139 1298.079956 166.122452 2293.340088 175.144241 9791.80957 181.133682 8725.379883 209.128281 108967.34375 227.138809 68271.21875 227.172745 1805.160034 255.1707 7638.209961 273.161072 1769.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016281294 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tryptophan_L-leucine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C23H33N3O4/c1-5-15(4)11-21(27)25-19(22(28)26-20(23(29)30)10-14(2)3)12-16-13-24-18-9-7-6-8-17(16)18/h6-9,13-15,19-20,24H,5,10-12H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t15?,19-,20-/m0/s1 INCHIAUX=IKMFJNUBYJYVLT-FIRGRZAASA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281294 SCANS=5262 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281296 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)18-11(2)14(20)17-10-7-6-8-12(16)15(21)22/h11-12H,3-10,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JRONJILSRWGHBL-RYUDHWBXSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281296 SCANS=5263 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016281298 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281298 SCANS=5264 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281301 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=VMTWMCJFWHDRML-HFCJNZDQSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281301 SCANS=5265 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281303 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tryptophan_L-leucine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C23H33N3O4/c1-5-8-15(4)21(27)25-19(22(28)26-20(23(29)30)11-14(2)3)12-16-13-24-18-10-7-6-9-17(16)18/h6-7,9-10,13-15,19-20,24H,5,8,11-12H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t15?,19-,20-/m0/s1 INCHIAUX=ZBIQIGVOCLLDNP-FIRGRZAASA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281303 SCANS=5266 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281305 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-phenylalanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(2)15(21)19-13(17(24)25)9-14(20)18-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13H,1,8-9H2,2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=QJAHVOHXNXQDLJ-STQMWFEESA-N PUBMED=AP_208.mzML:scan:2953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281305 SCANS=5267 50.484982 1095.079956 55.018661 2378.47998 55.775928 1479.98999 59.167591 1242.329956 60.34581 1417.069946 69.034157 1900.890015 72.081543 1469.089966 73.491219 1191.550049 75.420013 1386.329956 76.039948 5000.959961 92.554337 2772.48999 99.044601 5456.359863 101.023804 1881.319946 101.966583 1378.540039 104.071068 6277.990234 116.070953 10658.330078 125.981613 1399.47998 144.044479 19183.919922 146.023605 2018.609985 162.054901 4228.970215 162.846664 1409.890015 174.055267 9061.25 180.18071 1472.459961 187.271759 1496.680054 188.034271 91156.703125 189.037598 2882.560059 216.065506 69337.398438 234.07608 17661.849609 238.217316 2368.530029 240.102615 2213.23999 258.112701 16163.950195 296.227875 2170.72998 349.245758 78326.0 349.281586 5417.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016281307 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281307 SCANS=5268 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281308 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-alanine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-12(19)17-10(7-8-11(15)18)13(20)16-9(2)14(21)22/h9-10H,3-8H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=RBKKPXLCFDBGHJ-UWVGGRQHSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281308 SCANS=5269 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281310 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_208.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281310 SCANS=5270 53.945789 1491.76001 55.404949 1738.910034 59.73378 1539.310059 63.935551 1499.060059 66.921402 1836.959961 75.137848 2005.719971 77.039513 3150.360107 77.405197 1805.839966 79.054993 7624.549805 91.054649 12223.040039 92.547394 2651.379883 93.070503 16237.299805 94.86515 1839.400024 95.049911 6028.379883 96.07235 1791.079956 97.277473 1945.280029 103.054703 115864.882812 105.044937 2669.120117 106.78125 1969.280029 107.049553 34749.230469 118.06514 3510.050049 120.081108 2353651.25 124.081497 1871.849976 131.049255 64294.710938 133.710236 1630.140015 148.075836 1844.76001 149.059845 59918.359375 158.84584 1815.959961 164.919861 3141.399902 166.086334 1116969.375 167.070007 2507.399902 193.152313 1891.969971 196.507324 1935.680054 241.432526 1635.550049 249.246414 1849.369995 300.946075 1938.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016281313 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_208.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281313 SCANS=5271 82.954674 1321.47998 92.547523 1423.0 100.738586 1333.170044 126.91246 1450.130005 141.019592 1459.25 146.162949 1720.209961 160.076096 4761.939941 177.410599 1615.810059 188.031631 4631.819824 188.068253 126278.03125 239.38295 1444.97998 256.482697 1459.829956 268.574707 1486.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016281314 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-serine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-8-5-4-6-10(15)13(20)17-11(9-18)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=MSACKHRONOTSAE-HFCJNZDQSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281314 SCANS=5272 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281316 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)16-10(6-4-5-7-15)13(19)17-11(8-22)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=WUENITPRODFERQ-HJUGMNLHSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281316 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281316 SCANS=5273 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281318 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_208.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281318 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281318 SCANS=5274 69.070824 8601.509766 69.677902 1547.160034 76.014267 1052.160034 84.04512 3973.189941 86.097107 340754.59375 92.553543 1526.469971 100.446518 1483.48999 112.040176 2802.97998 118.12323 1267.280029 120.315727 1518.22998 130.049744 1481.170044 132.102081 350166.875 134.099808 1499.73999 140.03447 11888.55957 140.64595 1526.189941 158.04483 22167.320312 179.362991 1364.72998 209.660904 1525.109985 216.669434 1297.27002 218.092499 1895.619995 309.573761 1464.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281320 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_208.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281320 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281320 SCANS=5275 51.055931 1108.060059 55.018742 2276.330078 62.310131 1224.109985 78.81073 1257.51001 87.044724 12334.509766 90.977257 2358.560059 94.065323 1895.180054 97.756401 1322.119995 106.065262 2319.610107 115.0392 6356.390137 115.075523 6305.97998 120.044678 15215.370117 121.348686 1388.530029 122.756752 1405.72998 130.065353 34441.398438 143.070358 55902.238281 144.044128 2441.439941 144.080887 17459.189453 146.060333 1591.790039 148.075684 76913.210938 154.064941 2204.860107 158.06012 47037.980469 162.091309 57354.070312 169.378754 1443.319946 172.061691 2801.709961 172.075729 35383.570312 176.070877 2777.679932 190.072357 1203.420044 190.086334 68370.1875 200.070541 42127.71875 218.081177 119858.476562 219.139511 1635.310059 234.961334 3395.689941 236.128159 5896.939941 246.113434 4748.189941 261.382294 1857.180054 281.174011 2018.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016281322 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_D-isoleucine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C30H59N3O5/c1-4-6-7-14-19-25(34)20-15-12-10-8-9-11-13-16-22-27(35)33-28(24(3)5-2)29(36)32-23-18-17-21-26(31)30(37)38/h24-26,28,34H,4-23,31H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,25?,26+,28-/m1/s1 INCHIAUX=IUUWQVUHRSYORL-GNPVKPICSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281322 SCANS=5276 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281324 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-14(19(26)27)13-16(20)23/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=ZQXZYINCLWDLMI-GJZGRUSLSA-N PUBMED=AP_208.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281324 SCANS=5277 51.0518 1181.530029 58.008221 1509.189941 58.35194 1334.0 62.915642 1457.380005 70.438766 1298.849976 74.602043 1298.640015 80.115067 1552.599976 90.071953 1328.359985 98.060303 2190.98999 112.224609 1560.449951 113.071243 7712.52002 123.458633 1629.640015 130.086746 1996.550049 152.107117 5308.399902 155.117905 14310.849609 156.102097 2491.169922 166.122589 3656.439941 198.123642 44623.96875 227.13916 9513.339844 244.166092 3055.879883 283.869354 1578.25 292.166656 3464.75 338.207611 12061.219727 END IONS BEGIN IONS TITLE=CCMSLIB00016281326 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-glutamine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-11(18)16-9(2)13(20)17-12(19)8-7-10(15)14(21)22/h9-10H,3-8,15H2,1-2H3,(H,16,18)(H,21,22)(H,17,19,20)/t9-,10-/m0/s1 INCHIAUX=QNDFLUOWGHHEAG-UWVGGRQHSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281326 SCANS=5278 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281328 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,20)(H,17,19)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=UVVCVMXHJYQZKM-WDEREUQCSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281328 SCANS=5279 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281330 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_208.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281330 SCANS=5280 50.112331 1182.329956 51.154541 1284.369995 51.219669 1148.329956 53.994629 1126.26001 59.553928 1225.069946 61.766991 1573.140015 69.343933 1622.300049 86.097153 16190.769531 87.305962 1481.170044 91.054787 6476.890137 95.049767 3254.939941 100.116287 1333.430054 115.295563 1397.219971 115.329498 1344.560059 119.049507 17494.080078 123.044189 28947.630859 132.10199 22747.560547 136.07579 96589.179688 144.013443 6140.709961 144.997757 2706.120117 147.044037 13236.730469 165.054688 83108.429688 182.081223 89195.820312 193.030914 1495.310059 212.076782 1773.670044 214.091644 2851.219971 240.232101 3232.139893 268.263519 4289.819824 272.099121 1934.329956 293.146454 1820.290039 328.130463 1706.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016281332 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_208.mzML:scan:2953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281332 SCANS=5281 50.484982 1095.079956 55.018661 2378.47998 55.775928 1479.98999 59.167591 1242.329956 60.34581 1417.069946 69.034157 1900.890015 72.081543 1469.089966 73.491219 1191.550049 75.420013 1386.329956 76.039948 5000.959961 92.554337 2772.48999 99.044601 5456.359863 101.023804 1881.319946 101.966583 1378.540039 104.071068 6277.990234 116.070953 10658.330078 125.981613 1399.47998 144.044479 19183.919922 146.023605 2018.609985 162.054901 4228.970215 162.846664 1409.890015 174.055267 9061.25 180.18071 1472.459961 187.271759 1496.680054 188.034271 91156.703125 189.037598 2882.560059 216.065506 69337.398438 234.07608 17661.849609 238.217316 2368.530029 240.102615 2213.23999 258.112701 16163.950195 296.227875 2170.72998 349.245758 78326.0 349.281586 5417.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016281334 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_208.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281334 SCANS=5282 56.425259 1401.140015 70.704491 1411.390015 70.925407 1465.800049 74.060959 2982.75 77.039543 1796.430054 80.945572 1830.959961 84.045143 1722.550049 84.081467 7906.75 91.054871 94267.90625 91.505074 1618.640015 95.049713 38785.308594 95.055763 2178.340088 95.86483 1584.790039 100.164429 1801.589966 103.054657 6723.609863 105.059387 1769.290039 107.049423 4437.589844 108.868553 1548.27002 109.065102 3835.27002 116.966492 12428.219727 118.065643 5594.790039 119.049477 197003.53125 121.065277 9347.950195 123.044319 284476.6875 126.41983 1744.530029 130.27774 1598.869995 136.075836 857106.3125 137.059723 4239.709961 137.98877 2951.52002 139.982376 3902.419922 141.997833 3741.870117 144.065887 5437.5 147.044159 132918.671875 153.997421 3880.800049 165.054749 684671.125 172.008377 139735.875 173.987213 2943.939941 181.991379 3045.51001 182.081299 474351.96875 186.023849 2529.830078 186.995544 5224.350098 200.003342 125212.117188 227.050598 2329.48999 237.123352 18958.029297 255.045563 5120.22998 255.132477 3396.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016281336 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H33N3O4/c1-5-14(3)11-20(27)26-21(15(4)6-2)22(28)25-19(23(29)30)12-16-13-24-18-10-8-7-9-17(16)18/h7-10,13-15,19,21,24H,5-6,11-12H2,1-4H3,(H,25,28)(H,26,27)(H,29,30)/t14?,15-,19-,21-/m0/s1 INCHIAUX=SVYAUXXAOSXIQJ-WXZBPOOQSA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281336 SCANS=5283 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281338 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11+/m0/s1 INCHIAUX=SWGIYJWNBRFPFH-RYBICEQDSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281338 SCANS=5284 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281341 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281341 SCANS=5285 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281343 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281343 SCANS=5286 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281344 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H33N3O4/c1-5-15(4)11-21(27)25-19(10-14(2)3)22(28)26-20(23(29)30)12-16-13-24-18-9-7-6-8-17(16)18/h6-9,13-15,19-20,24H,5,10-12H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t15?,19-,20-/m0/s1 INCHIAUX=NWPAREYRHMBAAG-FIRGRZAASA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281344 SCANS=5287 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281346 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_glycine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)26-19-23(30)27-20(24(31)32)18-21(25)28/h20H,2-19H2,1H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1 INCHIAUX=BPOPXJTTYZBXBT-FQEVSTJZSA-N PUBMED=AP_208.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281346 SCANS=5288 71.085983 1879.719971 88.112663 12790.469727 113.07103 1944.459961 144.08075 8393.740234 145.084366 2566.699951 155.117752 3198.610107 160.076096 8016.459961 162.091217 12072.299805 172.075607 26547.919922 189.102356 51004.25 198.123596 11531.419922 200.070633 20918.900391 217.097305 3865.810059 223.908463 2019.25 224.200668 2774.689941 241.110016 1751.47998 244.167374 1864.02002 248.508408 1743.5 287.175629 13200.990234 304.201172 4592.77002 324.194611 2178.840088 325.491425 1981.72998 341.223419 15433.580078 410.303986 3616.01001 456.32486 10202.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016281348 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)17-10(6-7-11(15)18)13(20)16-9(3)14(21)22/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=PXXCJUOVDFTJAB-AGROOBSYSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281348 SCANS=5289 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281350 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281350 SCANS=5290 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281353 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)21-14(13-16(20)23)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,24)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=GHAGZMNQPDGDPZ-GJZGRUSLSA-N PUBMED=AP_208.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281353 SCANS=5291 51.0518 1181.530029 58.008221 1509.189941 58.35194 1334.0 62.915642 1457.380005 70.438766 1298.849976 74.602043 1298.640015 80.115067 1552.599976 90.071953 1328.359985 98.060303 2190.98999 112.224609 1560.449951 113.071243 7712.52002 123.458633 1629.640015 130.086746 1996.550049 152.107117 5308.399902 155.117905 14310.849609 156.102097 2491.169922 166.122589 3656.439941 198.123642 44623.96875 227.13916 9513.339844 244.166092 3055.879883 283.869354 1578.25 292.166656 3464.75 338.207611 12061.219727 END IONS BEGIN IONS TITLE=CCMSLIB00016281355 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281355 SCANS=5292 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016281357 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H33N3O4/c1-5-9-15(4)21(27)26-20(14(3)6-2)22(28)25-19(23(29)30)12-16-13-24-18-11-8-7-10-17(16)18/h7-8,10-11,13-15,19-20,24H,5-6,9,12H2,1-4H3,(H,25,28)(H,26,27)(H,29,30)/t14-,15?,19-,20-/m0/s1 INCHIAUX=LAKGQWJICBWPDX-QWPRRCSKSA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281357 SCANS=5293 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281359 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)18-11(3)14(20)17-9-6-5-8-12(16)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=XYYGNTJFGUMAPK-RAMGSTBQSA-N PUBMED=AP_208.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281359 SCANS=5294 53.435871 1173.400024 64.356644 1271.420044 70.065849 5423.120117 77.762558 1278.339966 82.065727 1602.97998 82.854393 1150.939941 87.827042 1272.900024 98.096642 3148.600098 99.044243 3810.830078 102.055267 4954.350098 110.060608 8272.830078 110.096626 3588.149902 112.0756 1460.73999 114.055023 2008.290039 116.071091 2252.439941 120.76606 1389.76001 130.086578 3553.169922 138.091461 18468.359375 140.106934 8377.660156 141.221649 1389.709961 142.08638 34573.800781 144.102219 2564.350098 152.106827 2827.219971 152.566742 1551.380005 153.102646 3012.169922 155.118149 2606.26001 156.101776 6105.379883 157.133606 4113.529785 172.660294 1444.26001 199.143936 20400.849609 201.159927 2875.639893 205.043274 2520.090088 222.101151 1714.47998 234.160202 1949.319946 252.170273 5969.529785 280.198608 1813.050049 298.212433 50182.371094 316.123444 1945.670044 316.157349 4168.75 316.221832 4947.290039 316.257538 1371.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016281361 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_208.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281361 SCANS=5295 53.188751 1158.680054 61.254051 1102.560059 70.065964 90124.75 72.050522 1413.569946 76.376648 1458.109985 86.097092 2897.959961 90.055611 5188.839844 92.548042 1598.579956 102.128304 1537.22998 106.049744 1908.920044 116.070976 388414.75 122.027527 4680.049805 138.777435 1580.339966 151.983612 3010.560059 172.060318 2283.879883 180.98851 1546.709961 232.027771 1767.969971 273.003937 2294.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016281363 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_208.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281363 SCANS=5296 55.05513 2208.620117 56.965599 2033.579956 58.063931 1123.119995 58.066078 11657.69043 62.740841 1550.890015 64.412933 1156.0 69.472023 1280.300049 70.065826 2273.860107 71.437073 1351.380005 72.081596 49489.300781 72.558823 1314.27002 73.562988 1159.839966 74.024483 12705.080078 74.966263 1213.469971 84.044891 1947.699951 84.081444 56271.371094 84.086487 2778.840088 100.076157 2865.939941 101.060097 10825.669922 101.984962 1441.22998 102.055443 127145.40625 112.11248 265585.65625 113.071663 1397.439941 116.071152 2659.639893 118.086601 74535.476562 124.866257 1573.910034 129.138824 243773.34375 130.086441 139100.921875 130.373184 1537.079956 140.034241 3112.189941 140.968002 1593.589966 155.117645 8295.570312 158.0448 6174.47998 173.128815 3565.209961 195.568192 1454.77002 201.15976 316636.375 202.49852 1806.530029 204.171219 1569.400024 206.015991 2827.290039 224.026505 13819.950195 234.012177 2098.26001 258.216736 1592.930054 275.24411 115048.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016281365 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-leucine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H59N3O5/c1-4-5-6-13-18-25(34)19-14-11-9-7-8-10-12-15-21-28(35)32-27(23-24(2)3)29(36)33-26(30(37)38)20-16-17-22-31/h24-27,34H,4-23,31H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t25?,26-,27-/m0/s1 INCHIAUX=YKJGKBDMNYFTNW-DCYPJBMNSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281365 SCANS=5297 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281367 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)17-11(9(3)18)13(20)16-10(14(21)22)6-4-5-7-15/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=OYFUIIJPXNFNEW-VWYCJHECSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281367 SCANS=5298 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281370 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_208.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281370 SCANS=5299 55.26408 1346.050049 59.554321 1422.199951 65.411743 1337.189941 70.943169 1416.27002 77.920097 1737.619995 78.029221 1451.859985 82.102043 1569.310059 83.302071 1737.199951 84.081421 7883.790039 86.097031 10527.269531 91.054863 32410.210938 93.070717 1612.109985 95.049789 13753.519531 106.566727 1594.439941 107.049606 2425.370117 119.049461 69342.046875 121.064667 4608.569824 123.044312 97403.523438 123.963516 1706.410034 130.085602 2012.640015 136.075806 326099.84375 142.086639 1711.640015 147.044144 52074.929688 147.112137 2027.5 160.075485 3897.550049 165.054733 276185.84375 172.076065 4753.47998 175.051956 1650.609985 176.037567 2511.399902 182.081268 285833.8125 186.022247 1992.949951 200.070267 4427.129883 204.032272 3010.570068 217.09642 2442.219971 222.042435 1875.73999 247.044266 3303.199951 289.120789 7040.100098 294.241913 1679.170044 317.115448 18295.599609 346.176575 8379.959961 363.202789 8537.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016281372 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_208.mzML:scan:2200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281372 SCANS=5300 53.85471 1293.150024 57.64085 1242.530029 115.054703 5176.52002 117.057793 2142.0 130.065369 2029.27002 132.080719 11799.150391 146.060165 1534.180054 148.075455 3988.899902 157.076782 1691.73999 158.060104 2767.830078 159.067947 10504.080078 160.07579 117709.921875 175.087036 8302.790039 178.482132 1419.400024 179.722443 1433.069946 185.070328 2745.169922 186.054596 1964.089966 188.107452 13743.879883 189.8927 1403.420044 202.074219 3879.169922 203.081543 77172.492188 204.064728 3347.600098 231.112656 15412.790039 232.073685 2309.879883 232.096802 43939.601562 275.102966 15166.019531 301.047913 1669.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016281374 PEPMASS=542.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-leucine_L-lysine (known isomers: 19; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C30H59N3O5/c1-4-5-6-13-18-25(34)19-14-11-9-7-8-10-12-15-21-28(35)33-27(23-24(2)3)29(36)32-22-17-16-20-26(31)30(37)38/h24-27,34H,4-23,31H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t25?,26-,27-/m0/s1 INCHIAUX=BPXNYEDVSGTQSJ-DCYPJBMNSA-N PUBMED=AP_208.mzML:scan:3395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281374 SCANS=5301 74.097313 5777.97998 102.37429 1886.530029 124.195587 1668.349976 129.102707 2558.899902 134.617386 2119.909912 136.117203 1901.800049 144.517242 1834.380005 233.253998 1842.77002 369.757385 1967.599976 372.323669 37363.769531 372.367432 2963.100098 423.394226 3954.790039 542.454651 79710.109375 554.287964 2335.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281376 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_208.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281376 SCANS=5302 53.188751 1158.680054 61.254051 1102.560059 70.065964 90124.75 72.050522 1413.569946 76.376648 1458.109985 86.097092 2897.959961 90.055611 5188.839844 92.548042 1598.579956 102.128304 1537.22998 106.049744 1908.920044 116.070976 388414.75 122.027527 4680.049805 138.777435 1580.339966 151.983612 3010.560059 172.060318 2283.879883 180.98851 1546.709961 232.027771 1767.969971 273.003937 2294.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016281378 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H33N3O4/c1-4-5-6-11-21(27)25-19(12-15(2)3)22(28)26-20(23(29)30)13-16-14-24-18-10-8-7-9-17(16)18/h7-10,14-15,19-20,24H,4-6,11-13H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)/t19-,20-/m0/s1 INCHIAUX=FZBDSNCPLDIBHB-PMACEKPBSA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281378 SCANS=5303 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281380 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-30(28-37)32(39)36-29(33(40)41)25-23-24-27-34/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=ZUGZYYWVFDGAGD-KYJUHHDHSA-N PUBMED=AP_208.mzML:scan:3461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281380 SCANS=5304 51.49979 1731.0 57.552509 1689.880005 58.780399 1629.160034 65.86937 1733.160034 75.544327 1992.5 84.241142 1920.709961 98.06041 4850.120117 102.128067 4286.669922 104.299217 2069.320068 113.07132 15739.669922 141.253281 2215.01001 155.118042 26177.490234 185.15863 1982.660034 198.123718 146795.65625 199.108185 5984.470215 213.0858 2071.879883 227.139648 8729.450195 244.166168 14679.839844 344.078979 1978.439941 344.756439 2154.629883 352.357452 31051.029297 363.776398 1974.040039 538.456116 16642.529297 584.498901 5490.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016281383 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-lysine (known isomers: 37; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-10(14(21)22)6-4-5-7-15/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11+/m0/s1 INCHIAUX=LCPBPSWPNNXSIW-WSAUGYEQSA-N PUBMED=AP_208.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281383 SCANS=5305 51.920719 1162.050049 55.05521 1408.640015 56.47266 1108.660034 57.074501 1286.380005 98.060608 26378.080078 102.05542 3870.149902 112.884247 1449.880005 113.071213 4079.570068 116.815681 1379.140015 125.587822 1296.719971 130.086349 2138.02002 133.785233 1247.400024 139.956757 1141.76001 155.118073 3781.209961 164.358414 1416.930054 193.49704 1298.150024 198.123672 10963.570312 208.753708 1289.550049 224.102448 11361.650391 227.138229 1859.150024 242.113205 3763.219971 270.144318 24093.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016281384 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281384 SCANS=5306 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281386 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_208.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281386 SCANS=5307 51.055931 1108.060059 55.018742 2276.330078 62.310131 1224.109985 78.81073 1257.51001 87.044724 12334.509766 90.977257 2358.560059 94.065323 1895.180054 97.756401 1322.119995 106.065262 2319.610107 115.0392 6356.390137 115.075523 6305.97998 120.044678 15215.370117 121.348686 1388.530029 122.756752 1405.72998 130.065353 34441.398438 143.070358 55902.238281 144.044128 2441.439941 144.080887 17459.189453 146.060333 1591.790039 148.075684 76913.210938 154.064941 2204.860107 158.06012 47037.980469 162.091309 57354.070312 169.378754 1443.319946 172.061691 2801.709961 172.075729 35383.570312 176.070877 2777.679932 190.072357 1203.420044 190.086334 68370.1875 200.070541 42127.71875 218.081177 119858.476562 219.139511 1635.310059 234.961334 3395.689941 236.128159 5896.939941 246.113434 4748.189941 261.382294 1857.180054 281.174011 2018.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016281389 PEPMASS=334.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_glycine (known isomers: 31; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-9-13(19)17-12(11-18)15(22)16-10-14(20)21/h12,18H,2-11H2,1H3,(H,16,22)(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=WLNMWLZSKVIWFF-LBPRGKRZSA-N PUBMED=AP_208.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281389 SCANS=5308 50.968521 1229.069946 69.070686 8149.350098 70.065887 5851.359863 86.096764 1943.160034 88.076332 36594.890625 88.112747 12841.820312 92.547653 1502.099976 108.91909 1474.670044 112.076118 29705.919922 112.114052 1492.23999 127.289711 1410.23999 129.102417 15568.900391 144.080963 2385.73999 155.08139 14757.070312 173.092697 1851.469971 173.868698 1571.859985 187.565063 1642.869995 201.123428 86389.210938 222.622955 1691.650024 247.165909 2780.100098 334.187012 1469.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016281391 PEPMASS=416.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tryptophan_L-isoleucine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H33N3O4/c1-5-9-15(4)21(27)25-19(22(28)26-20(23(29)30)14(3)6-2)12-16-13-24-18-11-8-7-10-17(16)18/h7-8,10-11,13-15,19-20,24H,5-6,9,12H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t14-,15?,19-,20-/m0/s1 INCHIAUX=ZHJITHGXUJFVHV-QWPRRCSKSA-N PUBMED=AP_208.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281391 SCANS=5309 57.852699 1525.01001 67.075783 1669.97998 69.450089 1301.23999 76.251732 1566.51001 86.096992 2513.73999 86.824783 1370.069946 88.085037 1509.880005 89.03933 1695.910034 92.547493 2141.679932 118.065277 3498.52002 129.102448 10452.769531 134.060577 2211.780029 140.841705 1487.910034 144.044449 34430.238281 162.054916 3846.689941 184.169586 5090.629883 188.03421 113071.953125 203.186508 1497.459961 216.065308 41006.390625 221.872665 1645.030029 227.175064 12047.5 301.153809 2250.100098 318.181976 7927.189941 381.634583 1730.420044 416.255554 5342.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016281393 PEPMASS=394.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_L-isoleucine (known isomers: 20; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H28N2O5/c1-4-6-7-17(24)21-16(12-14-8-10-15(23)11-9-14)19(25)22-18(20(26)27)13(3)5-2/h4,8-11,13,16,18,23H,1,5-7,12H2,2-3H3,(H,21,24)(H,22,25)(H,26,27)/t13-,16-,18-/m0/s1 INCHIAUX=WRVLXBGDWXDTCY-OWQGQXMQSA-N PUBMED=AP_208.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281393 SCANS=5310 57.193359 1334.900024 81.522392 1437.219971 88.112518 3904.72998 94.850067 1558.180054 95.440666 1432.72998 130.065399 1617.569946 158.060349 7407.029785 160.804352 1512.599976 170.059753 2047.060059 172.075531 11258.19043 181.091003 1702.459961 200.070084 10400.519531 272.091217 4506.919922 290.101746 3604.719971 313.153992 5116.029785 331.166595 7961.379883 377.211273 1953.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016281395 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-27(23-21-22-25-32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=XBCBPHBXHFVERD-NSOVKSMOSA-N PUBMED=AP_208.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281395 SCANS=5311 54.33102 1600.319946 59.007229 1527.810059 59.38224 1669.619995 62.60022 1875.160034 71.086304 2191.179932 72.081612 1931.390015 84.081322 3079.77002 90.500557 1763.449951 92.554077 4396.419922 98.060448 7117.040039 101.072182 3001.820068 102.055367 2449.47998 104.507652 2064.870117 108.575706 2091.699951 113.071327 34236.589844 113.377502 1912.199951 114.055443 3034.51001 117.173363 1841.209961 127.0867 3021.580078 130.086456 3097.120117 144.08049 4059.709961 155.118073 51501.378906 156.102692 3764.560059 198.12381 322335.5625 199.107468 9860.660156 227.138992 20125.199219 244.165176 28599.919922 273.181732 3829.75 290.206146 4048.659912 324.326202 63402.300781 338.300232 2204.320068 338.34259 2963.51001 464.385834 8430.049805 473.395325 2248.639893 510.426575 38243.710938 556.462097 2620.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016281397 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-8-5-4-6-10(15)13(19)17-11(9-22)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=DEJYANIDOCQXRC-HFCJNZDQSA-N PUBMED=AP_208.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281397 SCANS=5312 53.018951 1175.420044 54.01712 1237.819946 55.05508 3295.320068 58.997181 1365.579956 62.014118 1262.319946 76.623787 1322.48999 101.059998 5759.990234 102.501648 1653.609985 232.111832 69011.007812 241.952408 1470.719971 276.039032 1482.73999 332.164154 86365.71875 337.808411 1408.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281399 PEPMASS=444.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-19(14-11-12-16-24)22(29)26-20(17-27)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=FCEGBSOYUGTGOF-PMACEKPBSA-N PUBMED=AP_208.mzML:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281399 SCANS=5313 57.070782 3274.959961 61.10128 1674.01001 71.086311 4263.350098 76.254601 1353.079956 81.070808 2120.209961 88.112694 3532.639893 92.554131 3978.310059 95.085732 1796.849976 101.393738 1717.969971 107.085762 2019.680054 116.089546 1891.170044 130.065308 9671.400391 131.085464 1709.449951 143.073441 1934.48999 144.044449 13244.110352 144.080902 119352.429688 155.117798 2022.349976 158.096619 6479.970215 161.107239 22574.460938 166.064453 1840.449951 168.080597 10034.660156 186.0914 117537.6875 188.0354 1932.219971 198.123337 10950.799805 199.054764 1884.410034 199.073318 8965.620117 244.165894 2549.310059 247.143967 3344.330078 272.141083 1779.040039 273.142639 3051.840088 299.162628 5460.47998 346.191986 16922.119141 380.328552 2367.669922 399.246948 3050.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016281401 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_208.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281401 SCANS=5314 57.401138 1523.189941 72.580673 1747.430054 75.164787 1485.130005 77.039322 3187.810059 83.793518 1732.109985 88.098541 1411.97998 91.054764 33210.988281 92.546867 2548.679932 93.070473 90527.03125 95.049637 16284.849609 103.05468 51224.558594 103.061119 3517.899902 105.045013 4854.859863 105.069839 2254.929932 113.014526 1791.530029 118.065514 2238.47998 119.049431 7208.910156 121.065071 1314226.75 135.044022 2969.649902 146.059998 23449.839844 147.043961 6550.060059 147.079834 2122.169922 149.096115 72486.117188 164.070557 538841.5625 165.054565 27344.539062 174.090973 1946.890015 178.375778 1735.719971 192.1017 47347.640625 193.085953 149684.15625 198.185364 4226.410156 208.060425 98464.90625 226.070831 5872.540039 236.09166 886985.5625 254.101654 6969.209961 282.132874 18543.939453 315.193848 2080.97998 320.513031 2141.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016281403 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_208.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281403 SCANS=5315 51.48444 1210.119995 51.82745 1020.650024 52.524792 1063.890015 56.05043 8384.820312 56.945721 1085.5 61.011459 5158.720215 69.529129 1176.040039 70.719223 1279.709961 84.081108 1726.619995 86.097092 5752.410156 87.026733 2102.939941 102.055511 7769.200195 104.053284 49055.269531 112.112602 2327.060059 129.138458 1871.75 132.101639 2599.560059 132.214737 1671.47998 133.031937 61119.320312 150.058395 126472.429688 152.101898 3317.379883 158.045364 1612.530029 168.058914 4915.5 170.030792 1434.900024 210.043137 1477.030029 233.165329 1565.810059 238.037704 2446.929932 256.049164 6217.0 266.034119 2198.360107 274.415436 1336.51001 307.195312 1497.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016281405 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_208.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281405 SCANS=5316 69.070824 8601.509766 69.677902 1547.160034 76.014267 1052.160034 84.04512 3973.189941 86.097107 340754.59375 92.553543 1526.469971 100.446518 1483.48999 112.040176 2802.97998 118.12323 1267.280029 120.315727 1518.22998 130.049744 1481.170044 132.102081 350166.875 134.099808 1499.73999 140.03447 11888.55957 140.64595 1526.189941 158.04483 22167.320312 179.362991 1364.72998 209.660904 1525.109985 216.669434 1297.27002 218.092499 1895.619995 309.573761 1464.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281407 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_225.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281407 SCANS=5317 51.26717 1165.109985 54.00843 1373.310059 57.11224 1389.97998 61.25766 1367.51001 63.023769 1454.719971 74.060829 1794.02002 84.081383 10784.950195 84.312057 1565.099976 84.670998 1537.290039 91.05481 80581.546875 95.049629 35760.5 98.956146 2179.649902 99.755203 1521.699951 103.054497 5033.970215 107.049767 6634.029785 109.065063 4717.180176 116.966537 11626.830078 118.06517 3669.5 119.049423 182637.375 121.065117 8872.830078 123.044273 280897.25 129.139038 1774.109985 136.07576 797515.0 137.059708 3386.909912 137.989319 2222.149902 139.982239 3163.629883 141.997482 3901.97998 144.065506 8750.530273 144.079163 2075.47998 147.044067 132415.109375 147.095901 1833.75 153.997681 3815.77002 165.054672 639908.125 169.992416 2298.47998 172.008301 141370.015625 173.98735 3300.790039 178.356644 1735.530029 181.992828 3084.090088 182.081223 458266.8125 186.023834 4193.160156 186.995987 3428.439941 197.042099 1679.790039 198.289566 1924.150024 200.003235 134927.703125 223.019897 2880.669922 227.051071 3951.600098 237.123291 28791.310547 255.044601 6654.52002 255.133591 10334.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016281409 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281409 SCANS=5318 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281412 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281412 SCANS=5319 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281414 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)17-12(15(22)16-9-14(20)21)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,22)(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=IQVOATRBLWTCKC-LBPRGKRZSA-N PUBMED=AP_225.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281414 SCANS=5320 92.553467 1436.670044 98.755333 1502.469971 104.071617 1614.319946 123.792412 1495.400024 130.06517 3327.189941 130.782684 1482.339966 139.547241 1333.160034 140.599609 1399.920044 144.080704 4378.669922 148.204315 1297.420044 158.059982 20809.199219 172.075668 21069.019531 174.055054 6836.040039 182.081528 1509.319946 200.070541 27197.279297 200.106537 1564.920044 262.070343 4691.560059 277.031555 1525.469971 284.055359 2305.449951 290.102814 1302.119995 308.112793 5231.279785 315.981415 1699.109985 336.223083 1448.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016281416 PEPMASS=558.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-methionine_L-lysine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-12-17-24(33)18-13-10-8-6-7-9-11-14-20-27(34)31-25(21-23-38-2)28(35)32-26(29(36)37)19-15-16-22-30/h10,13,24-26,33H,3-9,11-12,14-23,30H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/b13-10-/t24-,25+,26+/m1/s1 INCHIAUX=NYRRJFIBLZSJIY-SFCBXLIUSA-N PUBMED=AP_225.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281416 SCANS=5321 72.318787 2243.330078 80.212677 1640.02002 81.070396 4816.959961 90.66584 1606.449951 92.547928 2657.360107 94.65036 2691.090088 95.086014 3382.77002 105.070862 4277.259766 107.086037 4183.649902 109.101181 2156.439941 119.086227 3195.629883 120.079674 2126.149902 121.065033 26038.25 121.101181 4718.819824 131.085205 3334.649902 133.101318 4410.549805 135.116974 5822.259766 138.091263 7324.910156 145.100983 5522.060059 147.116455 4470.790039 149.132324 2887.090088 159.116837 8671.480469 161.132263 5577.290039 173.132126 2951.030029 175.14798 7016.899902 182.080719 3433.219971 185.132111 2251.939941 199.146866 2149.51001 201.163498 4448.540039 215.178253 4031.0 227.178391 2345.850098 283.242767 11532.530273 301.7854 1995.589966 307.24234 2339.689941 325.252502 13500.55957 342.278656 24622.240234 360.289429 146356.0 404.968018 2071.51001 485.778046 2237.590088 558.392578 4172.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016281418 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_225.mzML:scan:3507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281418 SCANS=5322 51.869839 1850.099976 55.35762 1911.569946 56.25668 1956.51001 57.159409 2121.850098 69.070442 2226.639893 72.045067 5508.52002 72.595016 2345.780029 74.097092 8930.389648 74.528397 2058.560059 78.05455 1926.76001 81.070297 3015.550049 87.499603 2203.399902 88.112244 2198.590088 90.22847 1824.0 95.085899 2221.959961 98.215874 2305.209961 100.076218 21056.140625 116.9795 1892.569946 142.123001 2727.399902 143.615143 2098.830078 156.138504 4130.080078 170.152969 2251.5 242.24765 4116.850098 249.154709 2407.689941 336.325775 106704.273438 350.341553 8338.889648 401.444611 2288.399902 402.688904 2409.25 438.46344 5228.97998 473.041656 2612.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016281420 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_225.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281420 SCANS=5323 53.395031 1693.280029 71.086327 104082.65625 73.029213 4380.709961 74.006607 11698.099609 74.024399 18924.269531 75.314682 1588.280029 76.022202 3159.5 77.469177 1762.410034 79.158852 1630.949951 82.492249 1653.560059 84.255173 1818.800049 88.039749 3213.689941 92.016953 6932.640137 95.060867 2341.570068 97.065529 3005.419922 99.080887 32091.789062 102.985191 7899.02002 105.000664 3784.52002 112.145599 1887.420044 116.107391 2363.850098 120.011612 56822.761719 120.995659 82464.5 122.027267 89580.101562 124.112221 21371.279297 131.993469 4115.120117 136.97258 7526.209961 137.537308 2028.329956 140.106659 3322.459961 151.983505 123671.882812 153.987625 3699.090088 153.99913 37286.378906 168.102097 28741.849609 172.079041 29971.330078 177.998734 19461.839844 186.112228 15419.740234 195.025772 21478.130859 218.084488 697726.25 220.100067 71003.546875 223.021835 3047.0 224.106186 4447.720215 241.030975 212372.4375 251.436234 1901.349976 293.097717 11409.910156 313.411926 1883.589966 339.108154 32541.75 339.178467 13894.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016281422 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281422 SCANS=5324 58.31926 1235.73999 70.065933 56818.070312 70.069809 2835.219971 71.692833 1138.079956 72.081238 1281.410034 74.024323 2237.01001 87.90416 1308.140015 90.055717 9128.429688 91.058907 1387.52002 112.112587 2317.659912 116.070923 273278.15625 122.027367 5278.290039 142.946213 1329.050049 151.983047 2394.919922 175.117218 1413.290039 256.263458 2058.879883 273.215118 1496.689941 277.729431 1384.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016281424 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281424 SCANS=5325 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281425 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281425 SCANS=5326 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281427 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_225.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281427 SCANS=5327 50.49802 1087.849976 69.070663 9657.679688 69.837357 1274.829956 73.103142 1170.630005 84.045013 5346.890137 84.960617 1395.579956 86.097054 327720.78125 98.54364 1287.780029 108.870537 1341.180054 112.039452 4643.899902 129.353561 1508.910034 130.049591 1745.280029 132.102005 356731.40625 136.005051 1312.790039 140.034164 14604.230469 158.044632 22014.839844 175.790085 1437.420044 218.09166 1619.900024 302.870331 1577.25 END IONS BEGIN IONS TITLE=CCMSLIB00016281430 PEPMASS=493.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-proline_L-proline (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H48N2O5/c1-2-3-4-11-16-23(31)17-12-9-7-5-6-8-10-13-20-26(32)29-21-14-18-24(29)27(33)30-22-15-19-25(30)28(34)35/h9,12,23-25,31H,2-8,10-11,13-22H2,1H3,(H,34,35)/b12-9-/t23-,24+,25+/m1/s1 INCHIAUX=DHVASOIHBJSWLC-QUIRIDDESA-N PUBMED=AP_225.mzML:scan:2683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281430 SCANS=5328 53.708149 1506.76001 58.47633 1681.25 61.28857 1601.839966 79.054893 2209.439941 79.081017 1662.099976 81.070633 10515.25 86.096977 6045.180176 88.839287 1612.560059 90.977203 3207.110107 92.554207 2876.929932 93.070381 6113.810059 95.086014 4948.569824 99.044594 19057.289062 105.070297 6357.720215 107.085762 6447.759766 109.101501 7236.160156 119.085617 6108.439941 121.101471 13758.219727 131.085419 5340.529785 132.10202 9611.5 133.101379 7263.529785 135.116943 12770.610352 145.101212 6320.890137 147.11644 13784.580078 149.095688 2188.919922 149.132584 6653.870117 157.100891 3061.110107 159.116684 14956.429688 161.132462 17518.0 163.111496 4163.240234 163.148361 3437.01001 171.117477 2518.48999 173.132782 6673.870117 175.147903 12593.379883 185.131912 3819.110107 187.147995 6678.189941 189.163666 2474.72998 190.629181 2051.360107 192.138367 2113.030029 197.132462 2912.540039 199.14827 5321.509766 201.163345 17789.769531 203.142578 2081.379883 213.163681 3046.469971 215.14328 2739.830078 215.180161 4755.140137 217.193909 2128.030029 218.790863 2099.929932 220.93396 4145.740234 225.163315 1996.72998 227.17981 4945.879883 274.007111 2088.5 281.227356 2803.689941 283.241974 25863.220703 284.243866 3365.27002 288.923523 5225.049805 307.242554 10111.580078 308.243805 2752.790039 325.25177 31273.470703 326.25473 2588.699951 342.278809 68036.171875 360.289276 221909.625 421.330566 1923.410034 457.348663 8639.0 END IONS BEGIN IONS TITLE=CCMSLIB00016281432 PEPMASS=493.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H48N2O5/c1-2-3-4-11-16-23(31)17-12-9-7-5-6-8-10-13-20-26(32)29-21-14-18-24(29)27(33)30-22-15-19-25(30)28(34)35/h9,12,23-25,31H,2-8,10-11,13-22H2,1H3,(H,34,35)/b12-9-/t23-,24+,25+/m1/s1 INCHIAUX=DHVASOIHBJSWLC-QUIRIDDESA-N PUBMED=AP_225.mzML:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281432 SCANS=5329 54.39645 1462.839966 62.112728 1321.810059 67.575233 1358.439941 68.458427 1648.969971 75.82045 1489.680054 79.707237 1715.859985 81.070381 2520.5 82.764374 1577.920044 90.977287 4124.649902 99.04451 2552.540039 107.08609 3303.27002 109.101753 2313.52002 119.08606 1940.219971 121.101334 6075.140137 133.101288 4297.819824 135.117004 3167.949951 145.101379 2567.0 147.117035 4318.069824 149.132523 3880.459961 159.116928 4565.459961 161.132523 5674.240234 173.132141 3189.070068 175.148529 5836.220215 187.148346 2806.0 189.164963 2988.27002 199.147369 2089.01001 201.164017 5629.310059 213.164612 1875.780029 215.180023 3248.129883 220.934341 2848.47998 222.902145 1736.599976 260.294861 1982.709961 277.746826 2018.130005 283.241547 12904.419922 288.921387 5940.419922 307.241089 5824.509766 325.252594 16817.029297 342.278778 25529.429688 345.33255 2058.159912 360.289368 42175.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016281434 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281434 SCANS=5330 58.31926 1235.73999 70.065933 56818.070312 70.069809 2835.219971 71.692833 1138.079956 72.081238 1281.410034 74.024323 2237.01001 87.90416 1308.140015 90.055717 9128.429688 91.058907 1387.52002 112.112587 2317.659912 116.070923 273278.15625 122.027367 5278.290039 142.946213 1329.050049 151.983047 2394.919922 175.117218 1413.290039 256.263458 2058.879883 273.215118 1496.689941 277.729431 1384.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016281436 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281436 SCANS=5331 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281438 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281438 SCANS=5332 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281440 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-14(18(27)28)8-5-10-22-19(20)21/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=WBWLTXHCQMSSHK-GJZGRUSLSA-N PUBMED=AP_225.mzML:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281440 SCANS=5333 53.28965 1183.5 54.598808 1245.26001 69.034142 6684.5 82.041397 1382.780029 87.044861 3002.600098 92.403214 1481.869995 96.710602 1420.969971 105.927673 1386.099976 133.086456 2280.679932 155.070801 3567.889893 157.561066 1462.579956 180.389893 1557.969971 219.122543 2547.409912 251.012482 1562.329956 251.860809 1766.51001 321.123016 3623.47998 390.214722 8447.769531 408.225647 70275.296875 408.279724 3793.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016281442 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_225.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281442 SCANS=5334 63.01989 2347.590088 65.039284 4442.149902 67.779419 2635.639893 71.049782 9530.610352 89.038902 19493.560547 92.049744 3794.429932 95.049408 5969.669922 95.060867 27725.550781 96.064056 6675.430176 98.06041 22932.990234 99.044563 93879.03125 105.42926 3209.189941 107.487587 3260.689941 112.087402 20788.550781 113.090553 3282.909912 114.729797 3508.820068 116.049683 33712.441406 116.071007 55647.359375 118.065323 31007.050781 131.036407 4795.75 132.044693 4945.52002 134.060486 20077.800781 144.044434 402129.1875 149.046921 8598.389648 162.054825 64803.800781 166.122543 9194.469727 188.034195 1780624.75 216.065475 1321622.125 234.075943 318395.6875 273.97464 4051.97998 289.153381 3369.090088 299.42038 3753.550049 314.22879 3896.580078 340.699066 3382.800049 349.160187 3984.659912 349.246735 67348.15625 349.287506 11550.290039 349.317291 27990.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016281444 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_225.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281444 SCANS=5335 51.02182 1835.329956 51.023911 4524.879883 70.497589 2096.76001 76.955254 2823.419922 77.035477 3910.300049 77.039673 11069.410156 79.054764 15578.620117 91.05455 20545.369141 93.070427 31766.699219 95.049744 14630.070312 103.054619 213900.546875 105.044838 4196.72998 107.049553 57722.46875 110.07209 2052.050049 119.073318 4193.240234 120.081001 4907712.5 121.06517 6471.759766 131.049164 152521.625 139.008255 2430.01001 148.075134 3271.199951 149.059708 133600.578125 166.086212 2687486.25 167.069275 2374.540039 222.208237 2073.929932 322.608887 2727.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016281446 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_225.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281446 SCANS=5336 58.31926 1235.73999 70.065933 56818.070312 70.069809 2835.219971 71.692833 1138.079956 72.081238 1281.410034 74.024323 2237.01001 87.90416 1308.140015 90.055717 9128.429688 91.058907 1387.52002 112.112587 2317.659912 116.070923 273278.15625 122.027367 5278.290039 142.946213 1329.050049 151.983047 2394.919922 175.117218 1413.290039 256.263458 2058.879883 273.215118 1496.689941 277.729431 1384.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016281448 PEPMASS=464.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-lysine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C26H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(30)29-23(19-17-18-21-27)26(33)28-22-25(31)32/h6-7,9-10,12-13,23H,2-5,8,11,14-22,27H2,1H3,(H,28,33)(H,29,30)(H,31,32)/b7-6-,10-9-,13-12-/t23-/m0/s1 INCHIAUX=YOGKIPCFDVZECP-UHMZJXMFSA-N PUBMED=AP_225.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281448 SCANS=5337 68.050201 11333.169922 72.081429 3053.290039 81.070427 4203.810059 83.060944 13328.169922 89.812027 3477.590088 93.070419 5388.430176 95.060944 266696.46875 95.08596 5124.879883 109.076317 6484.310059 111.091927 6009.040039 112.08728 135177.953125 121.064911 23769.669922 123.09185 118390.226562 126.104767 3737.98999 127.050743 5085.600098 136.313416 3356.120117 138.091614 8542.669922 139.050354 14787.94043 140.118179 37258.699219 141.065948 17776.669922 153.065521 27556.599609 155.081284 12221.929688 156.07692 21112.650391 167.081482 115379.382812 170.092499 36494.019531 184.108047 165703.8125 292.907776 3309.26001 318.237671 4804.060059 374.316681 70385.101562 400.319305 7518.890137 401.324707 6523.02002 402.343903 9831.469727 404.347839 6174.330078 428.326935 8957.820312 446.337494 369353.8125 464.277191 8380.360352 464.345428 34012.859375 464.38974 18023.710938 464.450043 17984.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016281450 PEPMASS=584.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tryptophan_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H57N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32(39)37-31(34(40)38-33(35(41)42)27(3)5-2)25-28-26-36-30-23-21-20-22-29(28)30/h20-23,26-27,31,33,36H,4-19,24-25H2,1-3H3,(H,37,39)(H,38,40)(H,41,42)/t27-,31-,33-/m0/s1 INCHIAUX=LJBHDGCVBFIXCP-NKLKELLJSA-N PUBMED=AP_225.mzML:scan:2860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281450 SCANS=5338 58.9352 1893.060059 92.546661 3788.590088 95.060913 18657.960938 104.664497 1931.199951 112.08725 22730.419922 133.94516 1883.829956 136.61499 2059.850098 141.479355 1925.280029 195.747925 2179.52002 277.11496 2144.600098 277.396973 1990.910034 282.162598 1930.98999 326.156433 2598.75 339.415588 2204.76001 367.535583 2545.870117 376.908508 2117.090088 450.346832 9158.820312 468.358337 19417.259766 543.356079 35674.308594 584.330994 28386.910156 584.440002 42157.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016281452 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281452 SCANS=5339 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281454 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281454 SCANS=5340 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281457 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-14(18(28)29)8-5-9-22-19(20)21/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=ZNTRYWBHEXFVDS-ZRNAQANOSA-N PUBMED=AP_225.mzML:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281457 SCANS=5341 53.28965 1183.5 54.598808 1245.26001 69.034142 6684.5 82.041397 1382.780029 87.044861 3002.600098 92.403214 1481.869995 96.710602 1420.969971 105.927673 1386.099976 133.086456 2280.679932 155.070801 3567.889893 157.561066 1462.579956 180.389893 1557.969971 219.122543 2547.409912 251.012482 1562.329956 251.860809 1766.51001 321.123016 3623.47998 390.214722 8447.769531 408.225647 70275.296875 408.279724 3793.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016281459 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281459 SCANS=5342 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281461 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281461 SCANS=5343 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281463 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281463 SCANS=5344 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281465 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281465 SCANS=5345 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281467 PEPMASS=362.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-10(7-24)12(21)19-9(13(22)23)4-3-5-17-14(15)16/h8-10,24H,3-7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=CTLKESIZZOXPMX-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281467 SCANS=5346 50.875702 1126.400024 55.589939 1344.160034 58.959431 1213.660034 63.79454 1296.550049 69.034248 12272.429688 86.81916 1523.969971 87.044777 1765.709961 97.71212 1450.01001 98.060631 11501.450195 102.055634 1457.219971 105.001167 1336.560059 113.070992 2017.23999 122.914337 1851.680054 130.065491 10675.129883 130.086655 2443.570068 132.080582 3208.179932 135.925522 1556.98999 138.435059 1477.880005 144.080521 6434.189941 150.373688 1494.300049 155.070374 7685.580078 155.117706 2204.98999 158.096481 5886.410156 160.075592 90643.90625 168.080841 11012.990234 177.102936 7820.740234 186.091248 87846.421875 193.484161 1598.650024 198.123795 5511.620117 224.102814 5277.930176 229.917419 1655.900024 232.074554 2325.01001 242.112366 3856.469971 250.083435 1855.630005 270.144684 17054.210938 353.498291 1693.380005 362.185852 2059.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016281470 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281470 SCANS=5347 55.055 6166.740234 67.998734 1160.180054 72.890259 1152.810059 74.006554 2779.050049 74.024391 3024.97998 74.299103 1146.76001 83.049767 3203.800049 88.039642 1897.540039 96.080849 1728.689941 96.133911 1365.969971 102.751488 1273.98999 103.629669 1615.02002 108.08107 2523.850098 112.076233 2656.560059 120.01162 11310.179688 120.995461 13461.400391 122.027344 20858.369141 124.076027 3085.149902 127.473892 1489.51001 128.07048 13373.230469 149.650696 1610.76001 151.983307 17054.230469 152.070602 3366.580078 153.9991 6800.220215 156.04805 12577.889648 156.065109 6039.879883 170.0811 6309.660156 174.058441 2210.52002 177.999588 7623.149902 195.025558 3473.699951 202.053177 131755.125 204.068787 20622.830078 241.030685 21642.689453 277.06781 2743.02002 323.072174 6357.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016281471 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281471 SCANS=5348 55.055019 5167.72998 61.25943 1145.73999 61.975948 1220.150024 69.656723 1352.900024 74.006691 1545.420044 83.04982 23120.689453 85.053833 1278.900024 95.060707 1487.339966 106.401978 1275.790039 108.081192 2291.629883 108.268517 1358.51001 120.995583 9605.019531 122.027191 5471.330078 134.638565 1418.920044 152.070786 3520.790039 156.046799 2427.620117 170.080948 2006.329956 202.053116 70006.421875 203.486359 1425.369995 204.069763 7421.77002 204.08493 1413.160034 265.386841 1661.310059 323.072479 2457.449951 323.24411 4763.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016281474 PEPMASS=493.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-isoleucine_L-threonine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C28H48N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32)29-25(22(3)6-2)27(33)30-26(23(4)31)28(34)35/h10-11,13-14,16-17,22-23,25-26,31H,5-9,12,15,18-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b11-10-,14-13-,17-16-/t22-,23+,25-,26-/m0/s1 INCHIAUX=DOAJGQGOPAYEPE-QEJAOBMASA-N PUBMED=AP_225.mzML:scan:2683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281474 SCANS=5349 53.708149 1506.76001 58.47633 1681.25 61.28857 1601.839966 79.054893 2209.439941 79.081017 1662.099976 81.070633 10515.25 86.096977 6045.180176 88.839287 1612.560059 90.977203 3207.110107 92.554207 2876.929932 93.070381 6113.810059 95.086014 4948.569824 99.044594 19057.289062 105.070297 6357.720215 107.085762 6447.759766 109.101501 7236.160156 119.085617 6108.439941 121.101471 13758.219727 131.085419 5340.529785 132.10202 9611.5 133.101379 7263.529785 135.116943 12770.610352 145.101212 6320.890137 147.11644 13784.580078 149.095688 2188.919922 149.132584 6653.870117 157.100891 3061.110107 159.116684 14956.429688 161.132462 17518.0 163.111496 4163.240234 163.148361 3437.01001 171.117477 2518.48999 173.132782 6673.870117 175.147903 12593.379883 185.131912 3819.110107 187.147995 6678.189941 189.163666 2474.72998 190.629181 2051.360107 192.138367 2113.030029 197.132462 2912.540039 199.14827 5321.509766 201.163345 17789.769531 203.142578 2081.379883 213.163681 3046.469971 215.14328 2739.830078 215.180161 4755.140137 217.193909 2128.030029 218.790863 2099.929932 220.93396 4145.740234 225.163315 1996.72998 227.17981 4945.879883 274.007111 2088.5 281.227356 2803.689941 283.241974 25863.220703 284.243866 3365.27002 288.923523 5225.049805 307.242554 10111.580078 308.243805 2752.790039 325.25177 31273.470703 326.25473 2588.699951 342.278809 68036.171875 360.289276 221909.625 421.330566 1923.410034 457.348663 8639.0 END IONS BEGIN IONS TITLE=CCMSLIB00016281476 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_225.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281476 SCANS=5350 51.26717 1165.109985 54.00843 1373.310059 57.11224 1389.97998 61.25766 1367.51001 63.023769 1454.719971 74.060829 1794.02002 84.081383 10784.950195 84.312057 1565.099976 84.670998 1537.290039 91.05481 80581.546875 95.049629 35760.5 98.956146 2179.649902 99.755203 1521.699951 103.054497 5033.970215 107.049767 6634.029785 109.065063 4717.180176 116.966537 11626.830078 118.06517 3669.5 119.049423 182637.375 121.065117 8872.830078 123.044273 280897.25 129.139038 1774.109985 136.07576 797515.0 137.059708 3386.909912 137.989319 2222.149902 139.982239 3163.629883 141.997482 3901.97998 144.065506 8750.530273 144.079163 2075.47998 147.044067 132415.109375 147.095901 1833.75 153.997681 3815.77002 165.054672 639908.125 169.992416 2298.47998 172.008301 141370.015625 173.98735 3300.790039 178.356644 1735.530029 181.992828 3084.090088 182.081223 458266.8125 186.023834 4193.160156 186.995987 3428.439941 197.042099 1679.790039 198.289566 1924.150024 200.003235 134927.703125 223.019897 2880.669922 227.051071 3951.600098 237.123291 28791.310547 255.044601 6654.52002 255.133591 10334.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016281478 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_225.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281478 SCANS=5351 50.467899 1283.790039 53.996929 1294.939941 56.047619 3229.02002 56.050381 64260.980469 59.03484 1415.869995 61.011478 44898.878906 66.712646 1338.910034 72.677193 1572.900024 74.024292 5824.399902 74.060852 11579.950195 79.459122 1700.459961 84.044937 6766.069824 84.081451 2524.199951 85.029221 2687.290039 86.097183 2616.590088 87.026894 16259.150391 88.03479 1537.709961 89.042343 1813.5 102.055367 61403.699219 104.05323 337341.9375 105.0373 1988.329956 111.342972 1649.22998 112.112198 2845.98999 133.031784 397518.6875 134.428711 1523.359985 136.087128 2975.050049 138.102737 4867.189941 140.034012 5184.649902 145.671844 1700.920044 150.058289 809646.375 152.070831 2474.51001 152.101669 15998.360352 155.106232 1785.630005 158.0448 9070.719727 168.05899 16816.199219 186.069107 10885.769531 307.089844 1711.540039 307.161652 2384.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281480 PEPMASS=509.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O5/c1-4-5-6-13-17-24(32)18-14-11-9-7-8-10-12-15-20-27(33)30-25(22-23(2)3)28(34)31-21-16-19-26(31)29(35)36/h11,14,23-26,32H,4-10,12-13,15-22H2,1-3H3,(H,30,33)(H,35,36)/b14-11-/t24-,25+,26+/m1/s1 INCHIAUX=AWZOUECEUWFENI-MWCQQRGMSA-N PUBMED=AP_225.mzML:scan:2768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281480 SCANS=5352 51.813591 1308.579956 62.674999 1458.540039 81.071159 1940.699951 116.32859 1764.540039 120.081123 7199.359863 121.228981 1788.26001 144.245514 1754.300049 166.086624 8541.349609 167.090286 2822.139893 195.568237 2055.969971 283.240051 2013.119995 326.258606 2201.189941 353.516205 1857.589966 360.289398 7642.899902 475.269897 2052.459961 491.333679 3208.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016281482 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_225.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281482 SCANS=5353 54.014702 1255.26001 55.018471 1524.040039 56.790668 1187.73999 58.995659 2530.840088 69.827919 1245.290039 71.990784 2813.550049 73.028954 5039.859863 74.00666 87860.65625 74.024406 10419.349609 74.028 1874.849976 76.022209 6217.390137 86.092117 2233.870117 86.097069 26888.560547 88.039917 3034.719971 90.055077 2338.080078 91.054901 13206.790039 92.016998 45934.859375 92.546692 3874.189941 95.049568 7921.470215 96.265388 1602.329956 102.001427 2362.899902 105.001129 1913.530029 105.978333 16054.30957 114.018578 4299.209961 116.070877 2227.820068 117.995987 12538.599609 119.049294 27411.810547 120.011589 148595.90625 120.995491 8558.219727 121.064827 1999.780029 122.027168 27467.650391 123.044151 49936.46875 131.993683 23992.650391 132.029083 2902.550049 132.102051 24531.419922 133.9729 4553.040039 136.006271 13803.150391 136.075638 128692.070312 136.973083 2547.939941 139.893906 2032.380005 142.049911 4328.279785 143.974762 3794.870117 144.013138 8831.0 144.997864 4494.080078 145.019135 7025.680176 145.990524 6617.410156 146.02713 12900.330078 147.044113 17159.140625 148.00621 5634.549805 148.042618 60338.230469 151.983902 10355.730469 153.998886 7931.950195 159.952225 11433.0 160.060211 6978.890137 164.001053 117524.671875 164.037521 18190.5 165.054596 119331.4375 167.16153 1602.290039 176.037476 5885.970215 177.962997 20621.640625 177.998962 87446.773438 182.081131 106728.1875 190.016556 3573.149902 192.032379 320215.1875 194.04808 74048.359375 195.026337 8042.200195 205.993988 20965.400391 214.090851 1755.73999 224.005051 11945.009766 237.747086 1701.959961 240.232117 3388.860107 249.983368 2434.689941 250.02092 7759.419922 267.010345 21744.669922 267.046509 29681.230469 268.264038 5104.540039 283.664185 1841.430054 313.051819 24347.529297 313.32193 5757.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016281485 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_225.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281485 SCANS=5354 51.02182 1835.329956 51.023911 4524.879883 70.497589 2096.76001 76.955254 2823.419922 77.035477 3910.300049 77.039673 11069.410156 79.054764 15578.620117 91.05455 20545.369141 93.070427 31766.699219 95.049744 14630.070312 103.054619 213900.546875 105.044838 4196.72998 107.049553 57722.46875 110.07209 2052.050049 119.073318 4193.240234 120.081001 4907712.5 121.06517 6471.759766 131.049164 152521.625 139.008255 2430.01001 148.075134 3271.199951 149.059708 133600.578125 166.086212 2687486.25 167.069275 2374.540039 222.208237 2073.929932 322.608887 2727.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016281486 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281486 SCANS=5355 55.055 6166.740234 67.998734 1160.180054 72.890259 1152.810059 74.006554 2779.050049 74.024391 3024.97998 74.299103 1146.76001 83.049767 3203.800049 88.039642 1897.540039 96.080849 1728.689941 96.133911 1365.969971 102.751488 1273.98999 103.629669 1615.02002 108.08107 2523.850098 112.076233 2656.560059 120.01162 11310.179688 120.995461 13461.400391 122.027344 20858.369141 124.076027 3085.149902 127.473892 1489.51001 128.07048 13373.230469 149.650696 1610.76001 151.983307 17054.230469 152.070602 3366.580078 153.9991 6800.220215 156.04805 12577.889648 156.065109 6039.879883 170.0811 6309.660156 174.058441 2210.52002 177.999588 7623.149902 195.025558 3473.699951 202.053177 131755.125 204.068787 20622.830078 241.030685 21642.689453 277.06781 2743.02002 323.072174 6357.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016281488 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281488 SCANS=5356 55.055019 5167.72998 61.25943 1145.73999 61.975948 1220.150024 69.656723 1352.900024 74.006691 1545.420044 83.04982 23120.689453 85.053833 1278.900024 95.060707 1487.339966 106.401978 1275.790039 108.081192 2291.629883 108.268517 1358.51001 120.995583 9605.019531 122.027191 5471.330078 134.638565 1418.920044 152.070786 3520.790039 156.046799 2427.620117 170.080948 2006.329956 202.053116 70006.421875 203.486359 1425.369995 204.069763 7421.77002 204.08493 1413.160034 265.386841 1661.310059 323.072479 2457.449951 323.24411 4763.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016281490 PEPMASS=333.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_225.mzML:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281490 SCANS=5357 54.50127 1052.310059 68.919533 1469.619995 80.135193 1249.849976 89.039543 2327.780029 90.792908 1397.439941 95.049217 1605.199951 96.864891 1237.380005 115.100761 1345.349976 116.049896 3949.77002 118.065536 2029.420044 128.953568 2042.550049 134.060532 2132.76001 137.960403 1234.380005 140.770325 1409.23999 144.044418 32990.710938 162.054916 4192.240234 167.152954 1844.26001 188.03418 116409.601562 203.197296 1468.449951 216.065414 43450.980469 245.68544 1672.25 END IONS BEGIN IONS TITLE=CCMSLIB00016281492 PEPMASS=509.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H52N2O5/c1-4-6-7-14-18-24(32)19-15-12-10-8-9-11-13-16-21-26(33)30-27(23(3)5-2)28(34)31-22-17-20-25(31)29(35)36/h12,15,23-25,27,32H,4-11,13-14,16-22H2,1-3H3,(H,30,33)(H,35,36)/b15-12-/t23-,24-,25+,27-/m1/s1 INCHIAUX=OOJUGLAMULOLKX-GMMZEJKRSA-N PUBMED=AP_225.mzML:scan:2768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281492 SCANS=5358 51.813591 1308.579956 62.674999 1458.540039 81.071159 1940.699951 116.32859 1764.540039 120.081123 7199.359863 121.228981 1788.26001 144.245514 1754.300049 166.086624 8541.349609 167.090286 2822.139893 195.568237 2055.969971 283.240051 2013.119995 326.258606 2201.189941 353.516205 1857.589966 360.289398 7642.899902 475.269897 2052.459961 491.333679 3208.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016281494 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_225.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281494 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281494 SCANS=5359 92.553467 1436.670044 98.755333 1502.469971 104.071617 1614.319946 123.792412 1495.400024 130.06517 3327.189941 130.782684 1482.339966 139.547241 1333.160034 140.599609 1399.920044 144.080704 4378.669922 148.204315 1297.420044 158.059982 20809.199219 172.075668 21069.019531 174.055054 6836.040039 182.081528 1509.319946 200.070541 27197.279297 200.106537 1564.920044 262.070343 4691.560059 277.031555 1525.469971 284.055359 2305.449951 290.102814 1302.119995 308.112793 5231.279785 315.981415 1699.109985 336.223083 1448.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016281496 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281496 SCANS=5360 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281499 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281499 SCANS=5361 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281500 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281500 SCANS=5362 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281502 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281502 SCANS=5363 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281504 PEPMASS=493.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-threonine_L-isoleucine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C28H48N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32)29-26(23(4)31)27(33)30-25(28(34)35)22(3)6-2/h10-11,13-14,16-17,22-23,25-26,31H,5-9,12,15,18-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b11-10-,14-13-,17-16-/t22-,23+,25-,26-/m0/s1 INCHIAUX=AOABNPRYZMJGSY-QEJAOBMASA-N PUBMED=AP_225.mzML:scan:2683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281504 SCANS=5364 53.708149 1506.76001 58.47633 1681.25 61.28857 1601.839966 79.054893 2209.439941 79.081017 1662.099976 81.070633 10515.25 86.096977 6045.180176 88.839287 1612.560059 90.977203 3207.110107 92.554207 2876.929932 93.070381 6113.810059 95.086014 4948.569824 99.044594 19057.289062 105.070297 6357.720215 107.085762 6447.759766 109.101501 7236.160156 119.085617 6108.439941 121.101471 13758.219727 131.085419 5340.529785 132.10202 9611.5 133.101379 7263.529785 135.116943 12770.610352 145.101212 6320.890137 147.11644 13784.580078 149.095688 2188.919922 149.132584 6653.870117 157.100891 3061.110107 159.116684 14956.429688 161.132462 17518.0 163.111496 4163.240234 163.148361 3437.01001 171.117477 2518.48999 173.132782 6673.870117 175.147903 12593.379883 185.131912 3819.110107 187.147995 6678.189941 189.163666 2474.72998 190.629181 2051.360107 192.138367 2113.030029 197.132462 2912.540039 199.14827 5321.509766 201.163345 17789.769531 203.142578 2081.379883 213.163681 3046.469971 215.14328 2739.830078 215.180161 4755.140137 217.193909 2128.030029 218.790863 2099.929932 220.93396 4145.740234 225.163315 1996.72998 227.17981 4945.879883 274.007111 2088.5 281.227356 2803.689941 283.241974 25863.220703 284.243866 3365.27002 288.923523 5225.049805 307.242554 10111.580078 308.243805 2752.790039 325.25177 31273.470703 326.25473 2588.699951 342.278809 68036.171875 360.289276 221909.625 421.330566 1923.410034 457.348663 8639.0 END IONS BEGIN IONS TITLE=CCMSLIB00016281506 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281506 SCANS=5365 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281508 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281508 SCANS=5366 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281511 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_225.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281511 SCANS=5367 53.395031 1693.280029 71.086327 104082.65625 73.029213 4380.709961 74.006607 11698.099609 74.024399 18924.269531 75.314682 1588.280029 76.022202 3159.5 77.469177 1762.410034 79.158852 1630.949951 82.492249 1653.560059 84.255173 1818.800049 88.039749 3213.689941 92.016953 6932.640137 95.060867 2341.570068 97.065529 3005.419922 99.080887 32091.789062 102.985191 7899.02002 105.000664 3784.52002 112.145599 1887.420044 116.107391 2363.850098 120.011612 56822.761719 120.995659 82464.5 122.027267 89580.101562 124.112221 21371.279297 131.993469 4115.120117 136.97258 7526.209961 137.537308 2028.329956 140.106659 3322.459961 151.983505 123671.882812 153.987625 3699.090088 153.99913 37286.378906 168.102097 28741.849609 172.079041 29971.330078 177.998734 19461.839844 186.112228 15419.740234 195.025772 21478.130859 218.084488 697726.25 220.100067 71003.546875 223.021835 3047.0 224.106186 4447.720215 241.030975 212372.4375 251.436234 1901.349976 293.097717 11409.910156 313.411926 1883.589966 339.108154 32541.75 339.178467 13894.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016281513 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-2-5-12(17)15-8-3-6-10(15)13(18)16-9-4-7-11(16)14(19)20/h10-11H,3-4,6-9H2,1H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=DWGJAGFKEFELET-QWRGUYRKSA-N PUBMED=AP_225.mzML:scan:1770 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281513 SCANS=5368 54.178242 1499.579956 55.018799 2694.669922 69.03434 1845.959961 69.326637 1301.050049 80.948311 2038.51001 112.08709 1278.680054 120.080887 3039.129883 128.191589 1327.150024 130.065338 1975.209961 140.329239 1371.859985 144.081039 6281.97998 145.084457 10527.799805 146.023788 18535.970703 146.060226 4007.76001 155.760834 1414.280029 156.044357 4068.199951 160.076508 1583.390015 162.055161 16443.849609 166.086212 1647.609985 170.059875 4373.319824 174.054947 193735.640625 188.070633 38232.640625 216.065521 62584.511719 216.082275 916.349976 234.075424 1886.459961 262.106903 7409.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016281514 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-19(21)22-10-5-8-14(20)18(27)28/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,25)(H,27,28)(H3,21,22,24,26)/t14-,15-/m0/s1 INCHIAUX=JXTYVGXALNPHSX-GJZGRUSLSA-N PUBMED=AP_225.mzML:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281514 SCANS=5369 53.28965 1183.5 54.598808 1245.26001 69.034142 6684.5 82.041397 1382.780029 87.044861 3002.600098 92.403214 1481.869995 96.710602 1420.969971 105.927673 1386.099976 133.086456 2280.679932 155.070801 3567.889893 157.561066 1462.579956 180.389893 1557.969971 219.122543 2547.409912 251.012482 1562.329956 251.860809 1766.51001 321.123016 3623.47998 390.214722 8447.769531 408.225647 70275.296875 408.279724 3793.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016281516 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281516 SCANS=5370 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281518 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281518 SCANS=5371 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281520 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281520 SCANS=5372 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281523 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281523 SCANS=5373 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281525 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_225.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281525 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281525 SCANS=5374 54.014702 1255.26001 55.018471 1524.040039 56.790668 1187.73999 58.995659 2530.840088 69.827919 1245.290039 71.990784 2813.550049 73.028954 5039.859863 74.00666 87860.65625 74.024406 10419.349609 74.028 1874.849976 76.022209 6217.390137 86.092117 2233.870117 86.097069 26888.560547 88.039917 3034.719971 90.055077 2338.080078 91.054901 13206.790039 92.016998 45934.859375 92.546692 3874.189941 95.049568 7921.470215 96.265388 1602.329956 102.001427 2362.899902 105.001129 1913.530029 105.978333 16054.30957 114.018578 4299.209961 116.070877 2227.820068 117.995987 12538.599609 119.049294 27411.810547 120.011589 148595.90625 120.995491 8558.219727 121.064827 1999.780029 122.027168 27467.650391 123.044151 49936.46875 131.993683 23992.650391 132.029083 2902.550049 132.102051 24531.419922 133.9729 4553.040039 136.006271 13803.150391 136.075638 128692.070312 136.973083 2547.939941 139.893906 2032.380005 142.049911 4328.279785 143.974762 3794.870117 144.013138 8831.0 144.997864 4494.080078 145.019135 7025.680176 145.990524 6617.410156 146.02713 12900.330078 147.044113 17159.140625 148.00621 5634.549805 148.042618 60338.230469 151.983902 10355.730469 153.998886 7931.950195 159.952225 11433.0 160.060211 6978.890137 164.001053 117524.671875 164.037521 18190.5 165.054596 119331.4375 167.16153 1602.290039 176.037476 5885.970215 177.962997 20621.640625 177.998962 87446.773438 182.081131 106728.1875 190.016556 3573.149902 192.032379 320215.1875 194.04808 74048.359375 195.026337 8042.200195 205.993988 20965.400391 214.090851 1755.73999 224.005051 11945.009766 237.747086 1701.959961 240.232117 3388.860107 249.983368 2434.689941 250.02092 7759.419922 267.010345 21744.669922 267.046509 29681.230469 268.264038 5104.540039 283.664185 1841.430054 313.051819 24347.529297 313.32193 5757.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016281526 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_225.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281526 SCANS=5375 51.231361 1450.430054 51.89362 1463.900024 53.03944 1333.709961 77.03923 1720.72998 78.763557 1908.97998 84.081337 6996.759766 86.096992 11221.839844 91.054733 53846.691406 95.049713 20870.300781 103.05484 2349.719971 107.049431 4630.919922 110.613411 1867.609985 111.140511 1798.76001 111.702873 1783.73999 118.065292 4298.640137 119.04937 114626.1875 121.064957 4361.959961 123.044189 191197.140625 130.086014 1939.810059 132.102097 2260.5 136.075684 585749.125 137.059311 2064.419922 147.043976 84798.851562 147.112885 2411.090088 152.752029 1777.25 158.026001 3645.600098 164.3452 1731.819946 165.054565 535351.4375 172.075516 6489.240234 175.052124 2247.209961 182.0811 528131.625 186.020889 3442.409912 188.036957 3531.699951 191.966812 2405.810059 204.031479 4236.509766 232.026764 2641.879883 259.317932 2163.0 289.12088 10669.94043 299.105011 3800.02002 317.081604 2325.419922 317.115662 27836.439453 346.176147 5446.149902 363.200317 4972.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016281528 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_225.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281528 SCANS=5376 51.231361 1450.430054 51.89362 1463.900024 53.03944 1333.709961 77.03923 1720.72998 78.763557 1908.97998 84.081337 6996.759766 86.096992 11221.839844 91.054733 53846.691406 95.049713 20870.300781 103.05484 2349.719971 107.049431 4630.919922 110.613411 1867.609985 111.140511 1798.76001 111.702873 1783.73999 118.065292 4298.640137 119.04937 114626.1875 121.064957 4361.959961 123.044189 191197.140625 130.086014 1939.810059 132.102097 2260.5 136.075684 585749.125 137.059311 2064.419922 147.043976 84798.851562 147.112885 2411.090088 152.752029 1777.25 158.026001 3645.600098 164.3452 1731.819946 165.054565 535351.4375 172.075516 6489.240234 175.052124 2247.209961 182.0811 528131.625 186.020889 3442.409912 188.036957 3531.699951 191.966812 2405.810059 204.031479 4236.509766 232.026764 2641.879883 259.317932 2163.0 289.12088 10669.94043 299.105011 3800.02002 317.081604 2325.419922 317.115662 27836.439453 346.176147 5446.149902 363.200317 4972.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016281530 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_225.mzML:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281530 SCANS=5377 53.039558 1465.109985 55.998878 1673.780029 63.01511 1460.540039 77.039146 1638.930054 86.097008 5474.310059 91.05481 22264.060547 93.070473 55768.421875 95.049744 9131.480469 103.054588 29488.599609 105.045036 1914.170044 118.065727 1555.130005 119.04985 3468.909912 121.065033 781837.5 135.044006 1849.400024 135.728729 1631.77002 146.060211 12914.75 147.044342 3350.100098 149.096115 39844.078125 149.108002 2460.409912 163.062347 2271.27002 164.070496 322469.0 165.054504 15792.200195 184.16925 5111.819824 192.085205 3259.75 192.101761 32710.880859 193.085968 83126.4375 198.182968 3768.689941 201.195969 8663.009766 208.060394 57002.460938 226.070587 2128.600098 236.091568 550647.1875 248.359131 1649.810059 254.101746 5934.419922 260.563141 1638.719971 260.601562 1644.089966 267.705078 1999.060059 282.133148 10516.910156 299.268951 4889.359863 320.208069 2162.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016281533 PEPMASS=401.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-histidine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-13(25)7-8-18(26)23-16(10-15-11-21-12-22-15)19(27)24-17(20(28)29)9-14-5-3-2-4-6-14/h2-6,11-12,16-17H,7-10H2,1H3,(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t16-,17-/m0/s1 INCHIAUX=NZWGQSIQLAVGQJ-IRXDYDNUSA-N PUBMED=AP_225.mzML:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281533 SCANS=5378 67.278267 1359.650024 72.479431 1508.75 81.587448 1507.140015 95.060867 17973.109375 112.087021 4406.330078 120.044777 3522.02002 123.091797 9254.589844 130.065109 5829.580078 140.581039 1775.130005 144.080505 2248.100098 148.075974 15931.330078 158.059891 9167.610352 162.091232 6696.950195 167.081543 7084.959961 172.075897 4913.689941 184.107605 10568.650391 190.086655 7897.060059 199.086594 18020.560547 200.071289 3677.080078 208.107727 4541.029785 234.127396 2058.429932 280.129517 1769.660034 283.153687 1719.73999 293.139099 3712.879883 314.378387 1533.660034 324.323547 1530.26001 355.1745 1785.349976 365.160278 7349.549805 373.18988 3063.77002 401.179352 6808.169922 414.356781 1835.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016281535 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_225.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281535 SCANS=5379 54.014702 1255.26001 55.018471 1524.040039 56.790668 1187.73999 58.995659 2530.840088 69.827919 1245.290039 71.990784 2813.550049 73.028954 5039.859863 74.00666 87860.65625 74.024406 10419.349609 74.028 1874.849976 76.022209 6217.390137 86.092117 2233.870117 86.097069 26888.560547 88.039917 3034.719971 90.055077 2338.080078 91.054901 13206.790039 92.016998 45934.859375 92.546692 3874.189941 95.049568 7921.470215 96.265388 1602.329956 102.001427 2362.899902 105.001129 1913.530029 105.978333 16054.30957 114.018578 4299.209961 116.070877 2227.820068 117.995987 12538.599609 119.049294 27411.810547 120.011589 148595.90625 120.995491 8558.219727 121.064827 1999.780029 122.027168 27467.650391 123.044151 49936.46875 131.993683 23992.650391 132.029083 2902.550049 132.102051 24531.419922 133.9729 4553.040039 136.006271 13803.150391 136.075638 128692.070312 136.973083 2547.939941 139.893906 2032.380005 142.049911 4328.279785 143.974762 3794.870117 144.013138 8831.0 144.997864 4494.080078 145.019135 7025.680176 145.990524 6617.410156 146.02713 12900.330078 147.044113 17159.140625 148.00621 5634.549805 148.042618 60338.230469 151.983902 10355.730469 153.998886 7931.950195 159.952225 11433.0 160.060211 6978.890137 164.001053 117524.671875 164.037521 18190.5 165.054596 119331.4375 167.16153 1602.290039 176.037476 5885.970215 177.962997 20621.640625 177.998962 87446.773438 182.081131 106728.1875 190.016556 3573.149902 192.032379 320215.1875 194.04808 74048.359375 195.026337 8042.200195 205.993988 20965.400391 214.090851 1755.73999 224.005051 11945.009766 237.747086 1701.959961 240.232117 3388.860107 249.983368 2434.689941 250.02092 7759.419922 267.010345 21744.669922 267.046509 29681.230469 268.264038 5104.540039 283.664185 1841.430054 313.051819 24347.529297 313.32193 5757.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016281537 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_225.mzML:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281537 SCANS=5380 54.471111 1071.660034 55.018711 3631.01001 84.959976 2339.560059 87.044724 17872.830078 94.06588 1976.849976 100.311348 1275.469971 101.023331 2469.47998 103.054382 1305.900024 106.06543 2628.780029 115.039307 11671.980469 115.075653 11140.459961 118.065483 2491.25 120.044693 29310.839844 121.064919 4168.47998 130.055511 2548.820068 130.065262 50331.539062 133.048752 3529.550049 138.091492 3341.830078 143.070389 75774.773438 144.044479 3043.810059 144.080856 30971.640625 146.059525 2039.569946 148.075729 122078.8125 154.06517 2389.080078 158.060028 64440.859375 162.091309 89683.5625 172.075607 54913.160156 172.090378 2711.840088 176.070404 2582.97998 190.086273 105611.398438 200.070633 64327.640625 202.635193 1579.400024 218.081146 180263.609375 234.960983 2966.620117 236.128418 9305.599609 236.164749 4141.629883 240.231094 2176.120117 246.113235 8168.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016281539 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281539 SCANS=5381 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281541 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281541 SCANS=5382 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281543 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281543 SCANS=5383 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281545 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281545 SCANS=5384 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281546 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_225.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281546 SCANS=5385 51.231361 1450.430054 51.89362 1463.900024 53.03944 1333.709961 77.03923 1720.72998 78.763557 1908.97998 84.081337 6996.759766 86.096992 11221.839844 91.054733 53846.691406 95.049713 20870.300781 103.05484 2349.719971 107.049431 4630.919922 110.613411 1867.609985 111.140511 1798.76001 111.702873 1783.73999 118.065292 4298.640137 119.04937 114626.1875 121.064957 4361.959961 123.044189 191197.140625 130.086014 1939.810059 132.102097 2260.5 136.075684 585749.125 137.059311 2064.419922 147.043976 84798.851562 147.112885 2411.090088 152.752029 1777.25 158.026001 3645.600098 164.3452 1731.819946 165.054565 535351.4375 172.075516 6489.240234 175.052124 2247.209961 182.0811 528131.625 186.020889 3442.409912 188.036957 3531.699951 191.966812 2405.810059 204.031479 4236.509766 232.026764 2641.879883 259.317932 2163.0 289.12088 10669.94043 299.105011 3800.02002 317.081604 2325.419922 317.115662 27836.439453 346.176147 5446.149902 363.200317 4972.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016281548 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24-19(21)22-9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,27)(H,28,29)(H3,21,22,24,26)/t12?,14-,15-/m0/s1 INCHIAUX=ZBWHETKYOKZTEK-ZRNAQANOSA-N PUBMED=AP_225.mzML:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281548 SCANS=5386 53.28965 1183.5 54.598808 1245.26001 69.034142 6684.5 82.041397 1382.780029 87.044861 3002.600098 92.403214 1481.869995 96.710602 1420.969971 105.927673 1386.099976 133.086456 2280.679932 155.070801 3567.889893 157.561066 1462.579956 180.389893 1557.969971 219.122543 2547.409912 251.012482 1562.329956 251.860809 1766.51001 321.123016 3623.47998 390.214722 8447.769531 408.225647 70275.296875 408.279724 3793.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016281549 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_225.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281549 SCANS=5387 58.31926 1235.73999 70.065933 56818.070312 70.069809 2835.219971 71.692833 1138.079956 72.081238 1281.410034 74.024323 2237.01001 87.90416 1308.140015 90.055717 9128.429688 91.058907 1387.52002 112.112587 2317.659912 116.070923 273278.15625 122.027367 5278.290039 142.946213 1329.050049 151.983047 2394.919922 175.117218 1413.290039 256.263458 2058.879883 273.215118 1496.689941 277.729431 1384.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016281550 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-14(8-5-10-22-19(20)21)17(26)24-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=CBSORKJJMWWFCE-GJZGRUSLSA-N PUBMED=AP_225.mzML:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281550 SCANS=5388 53.28965 1183.5 54.598808 1245.26001 69.034142 6684.5 82.041397 1382.780029 87.044861 3002.600098 92.403214 1481.869995 96.710602 1420.969971 105.927673 1386.099976 133.086456 2280.679932 155.070801 3567.889893 157.561066 1462.579956 180.389893 1557.969971 219.122543 2547.409912 251.012482 1562.329956 251.860809 1766.51001 321.123016 3623.47998 390.214722 8447.769531 408.225647 70275.296875 408.279724 3793.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016281552 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_225.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281552 SCANS=5389 51.02182 1835.329956 51.023911 4524.879883 70.497589 2096.76001 76.955254 2823.419922 77.035477 3910.300049 77.039673 11069.410156 79.054764 15578.620117 91.05455 20545.369141 93.070427 31766.699219 95.049744 14630.070312 103.054619 213900.546875 105.044838 4196.72998 107.049553 57722.46875 110.07209 2052.050049 119.073318 4193.240234 120.081001 4907712.5 121.06517 6471.759766 131.049164 152521.625 139.008255 2430.01001 148.075134 3271.199951 149.059708 133600.578125 166.086212 2687486.25 167.069275 2374.540039 222.208237 2073.929932 322.608887 2727.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016281554 PEPMASS=543.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O5/c1-2-3-4-14-20-27(35)21-15-9-7-5-6-8-10-16-23-30(36)33-28(25-26-18-12-11-13-19-26)31(37)34-24-17-22-29(34)32(38)39/h9,11-13,15,18-19,27-29,35H,2-8,10,14,16-17,20-25H2,1H3,(H,33,36)(H,38,39)/b15-9-/t27-,28+,29+/m1/s1 INCHIAUX=RKXUXEBNRLLIEJ-YDYHRJHPSA-N PUBMED=AP_225.mzML:scan:2775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281554 SCANS=5390 63.924831 1761.430054 64.639481 1621.079956 81.070763 3275.48999 92.55365 4292.509766 93.070557 1957.420044 95.086304 2808.98999 105.07045 5338.560059 107.086258 2738.610107 109.10154 4144.859863 112.365639 1904.209961 119.086098 3320.560059 120.08107 46229.570312 121.065163 2256.840088 121.101677 10091.419922 133.101074 4790.060059 135.117004 4460.859863 143.085526 2151.639893 145.101685 3662.860107 147.117462 5062.959961 149.132935 3545.110107 151.784531 2272.26001 157.100784 2331.100098 159.116425 3833.649902 161.132935 5919.310059 166.086182 63481.378906 166.916595 1721.699951 171.117584 2456.030029 173.133255 3211.110107 174.878098 1986.02002 175.149399 4150.560059 185.132874 3500.179932 199.147263 3854.290039 201.164658 7227.609863 215.178986 1933.48999 225.163223 3737.699951 233.693802 1936.48999 283.241119 12649.580078 301.252655 4957.640137 307.2435 8364.25 325.252411 17616.699219 490.331787 46728.25 508.342346 16986.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016281555 PEPMASS=584.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tryptophan_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C35H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(39)37-31(34(40)38-32(35(41)42)24-27(2)3)25-28-26-36-30-22-20-19-21-29(28)30/h19-22,26-27,31-32,36H,4-18,23-25H2,1-3H3,(H,37,39)(H,38,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=PJCCBTBIIVSKQZ-ACHIHNKUSA-N PUBMED=AP_225.mzML:scan:2860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281555 SCANS=5391 58.9352 1893.060059 92.546661 3788.590088 95.060913 18657.960938 104.664497 1931.199951 112.08725 22730.419922 133.94516 1883.829956 136.61499 2059.850098 141.479355 1925.280029 195.747925 2179.52002 277.11496 2144.600098 277.396973 1990.910034 282.162598 1930.98999 326.156433 2598.75 339.415588 2204.76001 367.535583 2545.870117 376.908508 2117.090088 450.346832 9158.820312 468.358337 19417.259766 543.356079 35674.308594 584.330994 28386.910156 584.440002 42157.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016281557 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24(19(21)22)10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H3,21,22)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=AEIZIQUDDCYVCX-GJZGRUSLSA-N PUBMED=AP_225.mzML:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281557 SCANS=5392 53.28965 1183.5 54.598808 1245.26001 69.034142 6684.5 82.041397 1382.780029 87.044861 3002.600098 92.403214 1481.869995 96.710602 1420.969971 105.927673 1386.099976 133.086456 2280.679932 155.070801 3567.889893 157.561066 1462.579956 180.389893 1557.969971 219.122543 2547.409912 251.012482 1562.329956 251.860809 1766.51001 321.123016 3623.47998 390.214722 8447.769531 408.225647 70275.296875 408.279724 3793.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016281559 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_225.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281559 SCANS=5393 92.553467 1436.670044 98.755333 1502.469971 104.071617 1614.319946 123.792412 1495.400024 130.06517 3327.189941 130.782684 1482.339966 139.547241 1333.160034 140.599609 1399.920044 144.080704 4378.669922 148.204315 1297.420044 158.059982 20809.199219 172.075668 21069.019531 174.055054 6836.040039 182.081528 1509.319946 200.070541 27197.279297 200.106537 1564.920044 262.070343 4691.560059 277.031555 1525.469971 284.055359 2305.449951 290.102814 1302.119995 308.112793 5231.279785 315.981415 1699.109985 336.223083 1448.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016281562 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281562 SCANS=5394 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281564 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281564 SCANS=5395 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281566 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)17-12(15(23)16-8-14(21)22)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,23)(H,17,20)(H,21,22)/t9?,12-/m0/s1 INCHIAUX=XNXZTQLMKKJTDG-ACGXKRRESA-N PUBMED=AP_225.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281566 SCANS=5396 92.553467 1436.670044 98.755333 1502.469971 104.071617 1614.319946 123.792412 1495.400024 130.06517 3327.189941 130.782684 1482.339966 139.547241 1333.160034 140.599609 1399.920044 144.080704 4378.669922 148.204315 1297.420044 158.059982 20809.199219 172.075668 21069.019531 174.055054 6836.040039 182.081528 1509.319946 200.070541 27197.279297 200.106537 1564.920044 262.070343 4691.560059 277.031555 1525.469971 284.055359 2305.449951 290.102814 1302.119995 308.112793 5231.279785 315.981415 1699.109985 336.223083 1448.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016281568 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_225.mzML:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281568 SCANS=5397 54.471111 1071.660034 55.018711 3631.01001 84.959976 2339.560059 87.044724 17872.830078 94.06588 1976.849976 100.311348 1275.469971 101.023331 2469.47998 103.054382 1305.900024 106.06543 2628.780029 115.039307 11671.980469 115.075653 11140.459961 118.065483 2491.25 120.044693 29310.839844 121.064919 4168.47998 130.055511 2548.820068 130.065262 50331.539062 133.048752 3529.550049 138.091492 3341.830078 143.070389 75774.773438 144.044479 3043.810059 144.080856 30971.640625 146.059525 2039.569946 148.075729 122078.8125 154.06517 2389.080078 158.060028 64440.859375 162.091309 89683.5625 172.075607 54913.160156 172.090378 2711.840088 176.070404 2582.97998 190.086273 105611.398438 200.070633 64327.640625 202.635193 1579.400024 218.081146 180263.609375 234.960983 2966.620117 236.128418 9305.599609 236.164749 4141.629883 240.231094 2176.120117 246.113235 8168.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016281570 PEPMASS=493.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-isoleucine_L-threonine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C28H48N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32)29-25(22(3)6-2)27(33)30-26(23(4)31)28(34)35/h10-11,13-14,16-17,22-23,25-26,31H,5-9,12,15,18-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b11-10-,14-13-,17-16-/t22-,23-,25-,26+/m1/s1 INCHIAUX=DOAJGQGOPAYEPE-SPDKANDZSA-N PUBMED=AP_225.mzML:scan:2683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281570 SCANS=5398 53.708149 1506.76001 58.47633 1681.25 61.28857 1601.839966 79.054893 2209.439941 79.081017 1662.099976 81.070633 10515.25 86.096977 6045.180176 88.839287 1612.560059 90.977203 3207.110107 92.554207 2876.929932 93.070381 6113.810059 95.086014 4948.569824 99.044594 19057.289062 105.070297 6357.720215 107.085762 6447.759766 109.101501 7236.160156 119.085617 6108.439941 121.101471 13758.219727 131.085419 5340.529785 132.10202 9611.5 133.101379 7263.529785 135.116943 12770.610352 145.101212 6320.890137 147.11644 13784.580078 149.095688 2188.919922 149.132584 6653.870117 157.100891 3061.110107 159.116684 14956.429688 161.132462 17518.0 163.111496 4163.240234 163.148361 3437.01001 171.117477 2518.48999 173.132782 6673.870117 175.147903 12593.379883 185.131912 3819.110107 187.147995 6678.189941 189.163666 2474.72998 190.629181 2051.360107 192.138367 2113.030029 197.132462 2912.540039 199.14827 5321.509766 201.163345 17789.769531 203.142578 2081.379883 213.163681 3046.469971 215.14328 2739.830078 215.180161 4755.140137 217.193909 2128.030029 218.790863 2099.929932 220.93396 4145.740234 225.163315 1996.72998 227.17981 4945.879883 274.007111 2088.5 281.227356 2803.689941 283.241974 25863.220703 284.243866 3365.27002 288.923523 5225.049805 307.242554 10111.580078 308.243805 2752.790039 325.25177 31273.470703 326.25473 2588.699951 342.278809 68036.171875 360.289276 221909.625 421.330566 1923.410034 457.348663 8639.0 END IONS BEGIN IONS TITLE=CCMSLIB00016281573 PEPMASS=362.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-9(4-3-5-17-14(15)16)12(21)19-10(7-24)13(22)23/h8-10,24H,3-7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=KOYFHEKZEUJBFU-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281573 SCANS=5399 50.875702 1126.400024 55.589939 1344.160034 58.959431 1213.660034 63.79454 1296.550049 69.034248 12272.429688 86.81916 1523.969971 87.044777 1765.709961 97.71212 1450.01001 98.060631 11501.450195 102.055634 1457.219971 105.001167 1336.560059 113.070992 2017.23999 122.914337 1851.680054 130.065491 10675.129883 130.086655 2443.570068 132.080582 3208.179932 135.925522 1556.98999 138.435059 1477.880005 144.080521 6434.189941 150.373688 1494.300049 155.070374 7685.580078 155.117706 2204.98999 158.096481 5886.410156 160.075592 90643.90625 168.080841 11012.990234 177.102936 7820.740234 186.091248 87846.421875 193.484161 1598.650024 198.123795 5511.620117 224.102814 5277.930176 229.917419 1655.900024 232.074554 2325.01001 242.112366 3856.469971 250.083435 1855.630005 270.144684 17054.210938 353.498291 1693.380005 362.185852 2059.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016281575 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281575 SCANS=5400 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281577 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281577 SCANS=5401 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281579 PEPMASS=543.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H54N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(36)35-31(27(3)5-2)32(37)34-29(33(38)39)26-28-23-20-19-21-24-28/h12-13,19-21,23-24,27,29,31H,4-11,14-18,22,25-26H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/b13-12-/t27-,29-,31-/m0/s1 INCHIAUX=WHGKRCVONWBDHJ-IRBMNGMOSA-N PUBMED=AP_225.mzML:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281579 SCANS=5402 55.713821 2076.590088 57.464741 1512.619995 67.054649 1837.839966 68.325951 1771.050049 69.939842 1881.089966 73.287468 1763.689941 77.657158 1818.73999 79.054604 2947.48999 81.07045 8692.25 91.054817 6660.660156 92.547218 3228.169922 93.070396 14068.349609 95.086067 11876.269531 96.705971 1762.150024 103.054619 3413.840088 105.070267 8613.799805 107.085876 9639.139648 109.101608 5214.609863 117.070877 2236.719971 119.086014 8268.990234 121.065041 262074.765625 121.101486 15362.530273 123.117142 4653.140137 131.085724 5503.580078 133.101303 10798.290039 135.116989 16683.380859 138.0914 115849.109375 145.101105 10133.959961 147.116409 13791.299805 149.132507 7999.169922 151.54155 2118.719971 157.101105 4305.080078 159.116974 17113.519531 161.132187 17943.619141 163.111984 4140.02002 163.148178 4961.009766 164.07048 4127.830078 169.100754 2816.25 171.117096 3370.48999 173.132233 12429.459961 175.148239 16893.830078 183.116135 2627.350098 185.132828 5975.72998 187.148087 7120.22998 189.163818 8573.150391 197.133408 3880.360107 199.130173 1990.339966 199.147186 10771.290039 201.163773 20567.699219 213.163773 5643.970215 215.179611 10830.990234 217.195343 2681.899902 225.163193 4272.839844 227.179001 4576.279785 239.179398 2626.669922 243.171692 2101.23999 281.228668 2517.189941 283.210541 3208.300049 283.24173 42810.859375 286.180237 7131.419922 288.196411 4333.100098 300.194061 12255.929688 301.252747 4157.399902 302.21167 2567.790039 307.240295 10732.490234 314.211029 5756.379883 325.252655 18238.839844 326.207489 2579.129883 340.22818 3769.120117 343.809967 2213.23999 389.672058 2165.399902 409.543823 2103.310059 462.336456 154084.984375 480.346954 203697.984375 498.357758 147014.875 END IONS BEGIN IONS TITLE=CCMSLIB00016281581 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281581 SCANS=5403 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281583 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281583 SCANS=5404 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281586 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_225.mzML:scan:3507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281586 SCANS=5405 51.869839 1850.099976 55.35762 1911.569946 56.25668 1956.51001 57.159409 2121.850098 69.070442 2226.639893 72.045067 5508.52002 72.595016 2345.780029 74.097092 8930.389648 74.528397 2058.560059 78.05455 1926.76001 81.070297 3015.550049 87.499603 2203.399902 88.112244 2198.590088 90.22847 1824.0 95.085899 2221.959961 98.215874 2305.209961 100.076218 21056.140625 116.9795 1892.569946 142.123001 2727.399902 143.615143 2098.830078 156.138504 4130.080078 170.152969 2251.5 242.24765 4116.850098 249.154709 2407.689941 336.325775 106704.273438 350.341553 8338.889648 401.444611 2288.399902 402.688904 2409.25 438.46344 5228.97998 473.041656 2612.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016281588 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281588 SCANS=5406 55.055 6166.740234 67.998734 1160.180054 72.890259 1152.810059 74.006554 2779.050049 74.024391 3024.97998 74.299103 1146.76001 83.049767 3203.800049 88.039642 1897.540039 96.080849 1728.689941 96.133911 1365.969971 102.751488 1273.98999 103.629669 1615.02002 108.08107 2523.850098 112.076233 2656.560059 120.01162 11310.179688 120.995461 13461.400391 122.027344 20858.369141 124.076027 3085.149902 127.473892 1489.51001 128.07048 13373.230469 149.650696 1610.76001 151.983307 17054.230469 152.070602 3366.580078 153.9991 6800.220215 156.04805 12577.889648 156.065109 6039.879883 170.0811 6309.660156 174.058441 2210.52002 177.999588 7623.149902 195.025558 3473.699951 202.053177 131755.125 204.068787 20622.830078 241.030685 21642.689453 277.06781 2743.02002 323.072174 6357.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016281590 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281590 SCANS=5407 55.055019 5167.72998 61.25943 1145.73999 61.975948 1220.150024 69.656723 1352.900024 74.006691 1545.420044 83.04982 23120.689453 85.053833 1278.900024 95.060707 1487.339966 106.401978 1275.790039 108.081192 2291.629883 108.268517 1358.51001 120.995583 9605.019531 122.027191 5471.330078 134.638565 1418.920044 152.070786 3520.790039 156.046799 2427.620117 170.080948 2006.329956 202.053116 70006.421875 203.486359 1425.369995 204.069763 7421.77002 204.08493 1413.160034 265.386841 1661.310059 323.072479 2457.449951 323.24411 4763.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016281592 PEPMASS=558.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-lysine_L-methionine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-12-17-24(33)18-13-10-8-6-7-9-11-14-20-27(34)31-25(19-15-16-22-30)28(35)32-26(29(36)37)21-23-38-2/h10,13,24-26,33H,3-9,11-12,14-23,30H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/b13-10-/t24-,25+,26+/m1/s1 INCHIAUX=OGSYDWHUXOHUGC-SFCBXLIUSA-N PUBMED=AP_225.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281592 SCANS=5408 72.318787 2243.330078 80.212677 1640.02002 81.070396 4816.959961 90.66584 1606.449951 92.547928 2657.360107 94.65036 2691.090088 95.086014 3382.77002 105.070862 4277.259766 107.086037 4183.649902 109.101181 2156.439941 119.086227 3195.629883 120.079674 2126.149902 121.065033 26038.25 121.101181 4718.819824 131.085205 3334.649902 133.101318 4410.549805 135.116974 5822.259766 138.091263 7324.910156 145.100983 5522.060059 147.116455 4470.790039 149.132324 2887.090088 159.116837 8671.480469 161.132263 5577.290039 173.132126 2951.030029 175.14798 7016.899902 182.080719 3433.219971 185.132111 2251.939941 199.146866 2149.51001 201.163498 4448.540039 215.178253 4031.0 227.178391 2345.850098 283.242767 11532.530273 301.7854 1995.589966 307.24234 2339.689941 325.252502 13500.55957 342.278656 24622.240234 360.289429 146356.0 404.968018 2071.51001 485.778046 2237.590088 558.392578 4172.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016281594 PEPMASS=543.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O5/c1-2-3-4-14-20-27(35)21-15-9-7-5-6-8-10-16-23-30(36)34-24-17-22-29(34)31(37)33-28(32(38)39)25-26-18-12-11-13-19-26/h9,11-13,15,18-19,27-29,35H,2-8,10,14,16-17,20-25H2,1H3,(H,33,37)(H,38,39)/b15-9-/t27-,28+,29+/m1/s1 INCHIAUX=YTPFERSIYWTEMP-YDYHRJHPSA-N PUBMED=AP_225.mzML:scan:2775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281594 SCANS=5409 63.924831 1761.430054 64.639481 1621.079956 81.070763 3275.48999 92.55365 4292.509766 93.070557 1957.420044 95.086304 2808.98999 105.07045 5338.560059 107.086258 2738.610107 109.10154 4144.859863 112.365639 1904.209961 119.086098 3320.560059 120.08107 46229.570312 121.065163 2256.840088 121.101677 10091.419922 133.101074 4790.060059 135.117004 4460.859863 143.085526 2151.639893 145.101685 3662.860107 147.117462 5062.959961 149.132935 3545.110107 151.784531 2272.26001 157.100784 2331.100098 159.116425 3833.649902 161.132935 5919.310059 166.086182 63481.378906 166.916595 1721.699951 171.117584 2456.030029 173.133255 3211.110107 174.878098 1986.02002 175.149399 4150.560059 185.132874 3500.179932 199.147263 3854.290039 201.164658 7227.609863 215.178986 1933.48999 225.163223 3737.699951 233.693802 1936.48999 283.241119 12649.580078 301.252655 4957.640137 307.2435 8364.25 325.252411 17616.699219 490.331787 46728.25 508.342346 16986.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016281596 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281596 SCANS=5410 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281599 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281599 SCANS=5411 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281601 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_225.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281601 SCANS=5412 54.014702 1255.26001 55.018471 1524.040039 56.790668 1187.73999 58.995659 2530.840088 69.827919 1245.290039 71.990784 2813.550049 73.028954 5039.859863 74.00666 87860.65625 74.024406 10419.349609 74.028 1874.849976 76.022209 6217.390137 86.092117 2233.870117 86.097069 26888.560547 88.039917 3034.719971 90.055077 2338.080078 91.054901 13206.790039 92.016998 45934.859375 92.546692 3874.189941 95.049568 7921.470215 96.265388 1602.329956 102.001427 2362.899902 105.001129 1913.530029 105.978333 16054.30957 114.018578 4299.209961 116.070877 2227.820068 117.995987 12538.599609 119.049294 27411.810547 120.011589 148595.90625 120.995491 8558.219727 121.064827 1999.780029 122.027168 27467.650391 123.044151 49936.46875 131.993683 23992.650391 132.029083 2902.550049 132.102051 24531.419922 133.9729 4553.040039 136.006271 13803.150391 136.075638 128692.070312 136.973083 2547.939941 139.893906 2032.380005 142.049911 4328.279785 143.974762 3794.870117 144.013138 8831.0 144.997864 4494.080078 145.019135 7025.680176 145.990524 6617.410156 146.02713 12900.330078 147.044113 17159.140625 148.00621 5634.549805 148.042618 60338.230469 151.983902 10355.730469 153.998886 7931.950195 159.952225 11433.0 160.060211 6978.890137 164.001053 117524.671875 164.037521 18190.5 165.054596 119331.4375 167.16153 1602.290039 176.037476 5885.970215 177.962997 20621.640625 177.998962 87446.773438 182.081131 106728.1875 190.016556 3573.149902 192.032379 320215.1875 194.04808 74048.359375 195.026337 8042.200195 205.993988 20965.400391 214.090851 1755.73999 224.005051 11945.009766 237.747086 1701.959961 240.232117 3388.860107 249.983368 2434.689941 250.02092 7759.419922 267.010345 21744.669922 267.046509 29681.230469 268.264038 5104.540039 283.664185 1841.430054 313.051819 24347.529297 313.32193 5757.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016281603 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24-19(21)22-10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,26)(H,27,28)(H3,21,22,24,25)/t14-,15-/m0/s1 INCHIAUX=PCRRTQUUXNFJPY-GJZGRUSLSA-N PUBMED=AP_225.mzML:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281603 SCANS=5413 53.28965 1183.5 54.598808 1245.26001 69.034142 6684.5 82.041397 1382.780029 87.044861 3002.600098 92.403214 1481.869995 96.710602 1420.969971 105.927673 1386.099976 133.086456 2280.679932 155.070801 3567.889893 157.561066 1462.579956 180.389893 1557.969971 219.122543 2547.409912 251.012482 1562.329956 251.860809 1766.51001 321.123016 3623.47998 390.214722 8447.769531 408.225647 70275.296875 408.279724 3793.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016281605 PEPMASS=584.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_D-isoleucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C35H57N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32(39)38-33(27(3)5-2)34(40)37-31(35(41)42)25-28-26-36-30-23-21-20-22-29(28)30/h20-23,26-27,31,33,36H,4-19,24-25H2,1-3H3,(H,37,40)(H,38,39)(H,41,42)/t27-,31+,33-/m1/s1 INCHIAUX=UDUUXTPOVXEHHT-QMOBXOPCSA-N PUBMED=AP_225.mzML:scan:2860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281605 SCANS=5414 58.9352 1893.060059 92.546661 3788.590088 95.060913 18657.960938 104.664497 1931.199951 112.08725 22730.419922 133.94516 1883.829956 136.61499 2059.850098 141.479355 1925.280029 195.747925 2179.52002 277.11496 2144.600098 277.396973 1990.910034 282.162598 1930.98999 326.156433 2598.75 339.415588 2204.76001 367.535583 2545.870117 376.908508 2117.090088 450.346832 9158.820312 468.358337 19417.259766 543.356079 35674.308594 584.330994 28386.910156 584.440002 42157.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016281607 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_225.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281607 SCANS=5415 51.231361 1450.430054 51.89362 1463.900024 53.03944 1333.709961 77.03923 1720.72998 78.763557 1908.97998 84.081337 6996.759766 86.096992 11221.839844 91.054733 53846.691406 95.049713 20870.300781 103.05484 2349.719971 107.049431 4630.919922 110.613411 1867.609985 111.140511 1798.76001 111.702873 1783.73999 118.065292 4298.640137 119.04937 114626.1875 121.064957 4361.959961 123.044189 191197.140625 130.086014 1939.810059 132.102097 2260.5 136.075684 585749.125 137.059311 2064.419922 147.043976 84798.851562 147.112885 2411.090088 152.752029 1777.25 158.026001 3645.600098 164.3452 1731.819946 165.054565 535351.4375 172.075516 6489.240234 175.052124 2247.209961 182.0811 528131.625 186.020889 3442.409912 188.036957 3531.699951 191.966812 2405.810059 204.031479 4236.509766 232.026764 2641.879883 259.317932 2163.0 289.12088 10669.94043 299.105011 3800.02002 317.081604 2325.419922 317.115662 27836.439453 346.176147 5446.149902 363.200317 4972.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016281609 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_225.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281609 SCANS=5416 50.49802 1087.849976 69.070663 9657.679688 69.837357 1274.829956 73.103142 1170.630005 84.045013 5346.890137 84.960617 1395.579956 86.097054 327720.78125 98.54364 1287.780029 108.870537 1341.180054 112.039452 4643.899902 129.353561 1508.910034 130.049591 1745.280029 132.102005 356731.40625 136.005051 1312.790039 140.034164 14604.230469 158.044632 22014.839844 175.790085 1437.420044 218.09166 1619.900024 302.870331 1577.25 END IONS BEGIN IONS TITLE=CCMSLIB00016281611 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_225.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281611 SCANS=5417 92.553467 1436.670044 98.755333 1502.469971 104.071617 1614.319946 123.792412 1495.400024 130.06517 3327.189941 130.782684 1482.339966 139.547241 1333.160034 140.599609 1399.920044 144.080704 4378.669922 148.204315 1297.420044 158.059982 20809.199219 172.075668 21069.019531 174.055054 6836.040039 182.081528 1509.319946 200.070541 27197.279297 200.106537 1564.920044 262.070343 4691.560059 277.031555 1525.469971 284.055359 2305.449951 290.102814 1302.119995 308.112793 5231.279785 315.981415 1699.109985 336.223083 1448.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016281615 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_225.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281615 SCANS=5418 53.395031 1693.280029 71.086327 104082.65625 73.029213 4380.709961 74.006607 11698.099609 74.024399 18924.269531 75.314682 1588.280029 76.022202 3159.5 77.469177 1762.410034 79.158852 1630.949951 82.492249 1653.560059 84.255173 1818.800049 88.039749 3213.689941 92.016953 6932.640137 95.060867 2341.570068 97.065529 3005.419922 99.080887 32091.789062 102.985191 7899.02002 105.000664 3784.52002 112.145599 1887.420044 116.107391 2363.850098 120.011612 56822.761719 120.995659 82464.5 122.027267 89580.101562 124.112221 21371.279297 131.993469 4115.120117 136.97258 7526.209961 137.537308 2028.329956 140.106659 3322.459961 151.983505 123671.882812 153.987625 3699.090088 153.99913 37286.378906 168.102097 28741.849609 172.079041 29971.330078 177.998734 19461.839844 186.112228 15419.740234 195.025772 21478.130859 218.084488 697726.25 220.100067 71003.546875 223.021835 3047.0 224.106186 4447.720215 241.030975 212372.4375 251.436234 1901.349976 293.097717 11409.910156 313.411926 1883.589966 339.108154 32541.75 339.178467 13894.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016281617 PEPMASS=558.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-lysine_L-methionine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-12-17-24(33)18-13-10-8-6-7-9-11-14-20-27(34)31-22-16-15-19-25(30)28(35)32-26(29(36)37)21-23-38-2/h10,13,24-26,33H,3-9,11-12,14-23,30H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/b13-10-/t24-,25+,26+/m1/s1 INCHIAUX=MDTQIDKKMYBHMY-SFCBXLIUSA-N PUBMED=AP_225.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281617 SCANS=5419 72.318787 2243.330078 80.212677 1640.02002 81.070396 4816.959961 90.66584 1606.449951 92.547928 2657.360107 94.65036 2691.090088 95.086014 3382.77002 105.070862 4277.259766 107.086037 4183.649902 109.101181 2156.439941 119.086227 3195.629883 120.079674 2126.149902 121.065033 26038.25 121.101181 4718.819824 131.085205 3334.649902 133.101318 4410.549805 135.116974 5822.259766 138.091263 7324.910156 145.100983 5522.060059 147.116455 4470.790039 149.132324 2887.090088 159.116837 8671.480469 161.132263 5577.290039 173.132126 2951.030029 175.14798 7016.899902 182.080719 3433.219971 185.132111 2251.939941 199.146866 2149.51001 201.163498 4448.540039 215.178253 4031.0 227.178391 2345.850098 283.242767 11532.530273 301.7854 1995.589966 307.24234 2339.689941 325.252502 13500.55957 342.278656 24622.240234 360.289429 146356.0 404.968018 2071.51001 485.778046 2237.590088 558.392578 4172.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016281619 PEPMASS=509.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O5/c1-4-5-6-13-17-24(32)18-14-11-9-7-8-10-12-15-20-27(33)31-21-16-19-26(31)28(34)30-25(29(35)36)22-23(2)3/h11,14,23-26,32H,4-10,12-13,15-22H2,1-3H3,(H,30,34)(H,35,36)/b14-11-/t24-,25+,26+/m1/s1 INCHIAUX=GUHYSCBGJDGEFJ-MWCQQRGMSA-N PUBMED=AP_225.mzML:scan:2768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281619 SCANS=5420 51.813591 1308.579956 62.674999 1458.540039 81.071159 1940.699951 116.32859 1764.540039 120.081123 7199.359863 121.228981 1788.26001 144.245514 1754.300049 166.086624 8541.349609 167.090286 2822.139893 195.568237 2055.969971 283.240051 2013.119995 326.258606 2201.189941 353.516205 1857.589966 360.289398 7642.899902 475.269897 2052.459961 491.333679 3208.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016281621 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-14(8-5-9-22-19(20)21)17(27)24-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=SWLLJEQWARWBHT-ZRNAQANOSA-N PUBMED=AP_225.mzML:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281621 SCANS=5421 53.28965 1183.5 54.598808 1245.26001 69.034142 6684.5 82.041397 1382.780029 87.044861 3002.600098 92.403214 1481.869995 96.710602 1420.969971 105.927673 1386.099976 133.086456 2280.679932 155.070801 3567.889893 157.561066 1462.579956 180.389893 1557.969971 219.122543 2547.409912 251.012482 1562.329956 251.860809 1766.51001 321.123016 3623.47998 390.214722 8447.769531 408.225647 70275.296875 408.279724 3793.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016281623 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_225.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281623 SCANS=5422 50.49802 1087.849976 69.070663 9657.679688 69.837357 1274.829956 73.103142 1170.630005 84.045013 5346.890137 84.960617 1395.579956 86.097054 327720.78125 98.54364 1287.780029 108.870537 1341.180054 112.039452 4643.899902 129.353561 1508.910034 130.049591 1745.280029 132.102005 356731.40625 136.005051 1312.790039 140.034164 14604.230469 158.044632 22014.839844 175.790085 1437.420044 218.09166 1619.900024 302.870331 1577.25 END IONS BEGIN IONS TITLE=CCMSLIB00016281625 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281625 SCANS=5423 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281628 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281628 SCANS=5424 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281629 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_225.mzML:scan:3507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281629 SCANS=5425 51.869839 1850.099976 55.35762 1911.569946 56.25668 1956.51001 57.159409 2121.850098 69.070442 2226.639893 72.045067 5508.52002 72.595016 2345.780029 74.097092 8930.389648 74.528397 2058.560059 78.05455 1926.76001 81.070297 3015.550049 87.499603 2203.399902 88.112244 2198.590088 90.22847 1824.0 95.085899 2221.959961 98.215874 2305.209961 100.076218 21056.140625 116.9795 1892.569946 142.123001 2727.399902 143.615143 2098.830078 156.138504 4130.080078 170.152969 2251.5 242.24765 4116.850098 249.154709 2407.689941 336.325775 106704.273438 350.341553 8338.889648 401.444611 2288.399902 402.688904 2409.25 438.46344 5228.97998 473.041656 2612.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016281631 PEPMASS=558.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-methionine_L-lysine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-12-17-24(33)18-13-10-8-6-7-9-11-14-20-27(34)32-26(21-23-38-2)28(35)31-22-16-15-19-25(30)29(36)37/h10,13,24-26,33H,3-9,11-12,14-23,30H2,1-2H3,(H,31,35)(H,32,34)(H,36,37)/b13-10-/t24-,25+,26+/m1/s1 INCHIAUX=JOHQERWOPWKCCC-SFCBXLIUSA-N PUBMED=AP_225.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281631 SCANS=5426 72.318787 2243.330078 80.212677 1640.02002 81.070396 4816.959961 90.66584 1606.449951 92.547928 2657.360107 94.65036 2691.090088 95.086014 3382.77002 105.070862 4277.259766 107.086037 4183.649902 109.101181 2156.439941 119.086227 3195.629883 120.079674 2126.149902 121.065033 26038.25 121.101181 4718.819824 131.085205 3334.649902 133.101318 4410.549805 135.116974 5822.259766 138.091263 7324.910156 145.100983 5522.060059 147.116455 4470.790039 149.132324 2887.090088 159.116837 8671.480469 161.132263 5577.290039 173.132126 2951.030029 175.14798 7016.899902 182.080719 3433.219971 185.132111 2251.939941 199.146866 2149.51001 201.163498 4448.540039 215.178253 4031.0 227.178391 2345.850098 283.242767 11532.530273 301.7854 1995.589966 307.24234 2339.689941 325.252502 13500.55957 342.278656 24622.240234 360.289429 146356.0 404.968018 2071.51001 485.778046 2237.590088 558.392578 4172.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016281633 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_225.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281633 SCANS=5427 51.231361 1450.430054 51.89362 1463.900024 53.03944 1333.709961 77.03923 1720.72998 78.763557 1908.97998 84.081337 6996.759766 86.096992 11221.839844 91.054733 53846.691406 95.049713 20870.300781 103.05484 2349.719971 107.049431 4630.919922 110.613411 1867.609985 111.140511 1798.76001 111.702873 1783.73999 118.065292 4298.640137 119.04937 114626.1875 121.064957 4361.959961 123.044189 191197.140625 130.086014 1939.810059 132.102097 2260.5 136.075684 585749.125 137.059311 2064.419922 147.043976 84798.851562 147.112885 2411.090088 152.752029 1777.25 158.026001 3645.600098 164.3452 1731.819946 165.054565 535351.4375 172.075516 6489.240234 175.052124 2247.209961 182.0811 528131.625 186.020889 3442.409912 188.036957 3531.699951 191.966812 2405.810059 204.031479 4236.509766 232.026764 2641.879883 259.317932 2163.0 289.12088 10669.94043 299.105011 3800.02002 317.081604 2325.419922 317.115662 27836.439453 346.176147 5446.149902 363.200317 4972.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016281636 PEPMASS=584.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-leucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(39)37-31(24-27(2)3)34(40)38-32(35(41)42)25-28-26-36-30-22-20-19-21-29(28)30/h19-22,26-27,31-32,36H,4-18,23-25H2,1-3H3,(H,37,39)(H,38,40)(H,41,42)/t31-,32-/m0/s1 INCHIAUX=PREZYRIXVGHSAM-ACHIHNKUSA-N PUBMED=AP_225.mzML:scan:2860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281636 SCANS=5428 58.9352 1893.060059 92.546661 3788.590088 95.060913 18657.960938 104.664497 1931.199951 112.08725 22730.419922 133.94516 1883.829956 136.61499 2059.850098 141.479355 1925.280029 195.747925 2179.52002 277.11496 2144.600098 277.396973 1990.910034 282.162598 1930.98999 326.156433 2598.75 339.415588 2204.76001 367.535583 2545.870117 376.908508 2117.090088 450.346832 9158.820312 468.358337 19417.259766 543.356079 35674.308594 584.330994 28386.910156 584.440002 42157.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016281638 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281638 SCANS=5429 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281640 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281640 SCANS=5430 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281642 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281642 SCANS=5431 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281644 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281644 SCANS=5432 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281646 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_225.mzML:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281646 SCANS=5433 54.471111 1071.660034 55.018711 3631.01001 84.959976 2339.560059 87.044724 17872.830078 94.06588 1976.849976 100.311348 1275.469971 101.023331 2469.47998 103.054382 1305.900024 106.06543 2628.780029 115.039307 11671.980469 115.075653 11140.459961 118.065483 2491.25 120.044693 29310.839844 121.064919 4168.47998 130.055511 2548.820068 130.065262 50331.539062 133.048752 3529.550049 138.091492 3341.830078 143.070389 75774.773438 144.044479 3043.810059 144.080856 30971.640625 146.059525 2039.569946 148.075729 122078.8125 154.06517 2389.080078 158.060028 64440.859375 162.091309 89683.5625 172.075607 54913.160156 172.090378 2711.840088 176.070404 2582.97998 190.086273 105611.398438 200.070633 64327.640625 202.635193 1579.400024 218.081146 180263.609375 234.960983 2966.620117 236.128418 9305.599609 236.164749 4141.629883 240.231094 2176.120117 246.113235 8168.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016281647 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_225.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281647 SCANS=5434 50.49802 1087.849976 69.070663 9657.679688 69.837357 1274.829956 73.103142 1170.630005 84.045013 5346.890137 84.960617 1395.579956 86.097054 327720.78125 98.54364 1287.780029 108.870537 1341.180054 112.039452 4643.899902 129.353561 1508.910034 130.049591 1745.280029 132.102005 356731.40625 136.005051 1312.790039 140.034164 14604.230469 158.044632 22014.839844 175.790085 1437.420044 218.09166 1619.900024 302.870331 1577.25 END IONS BEGIN IONS TITLE=CCMSLIB00016281650 PEPMASS=362.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)19-14(16)17-5-3-4-9(15)12(21)18-10(7-24)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H,18,21)(H,22,23)(H3,16,17,19,20)/t9-,10-/m0/s1 INCHIAUX=NFKAZMAYJVBEDS-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281650 SCANS=5435 50.875702 1126.400024 55.589939 1344.160034 58.959431 1213.660034 63.79454 1296.550049 69.034248 12272.429688 86.81916 1523.969971 87.044777 1765.709961 97.71212 1450.01001 98.060631 11501.450195 102.055634 1457.219971 105.001167 1336.560059 113.070992 2017.23999 122.914337 1851.680054 130.065491 10675.129883 130.086655 2443.570068 132.080582 3208.179932 135.925522 1556.98999 138.435059 1477.880005 144.080521 6434.189941 150.373688 1494.300049 155.070374 7685.580078 155.117706 2204.98999 158.096481 5886.410156 160.075592 90643.90625 168.080841 11012.990234 177.102936 7820.740234 186.091248 87846.421875 193.484161 1598.650024 198.123795 5511.620117 224.102814 5277.930176 229.917419 1655.900024 232.074554 2325.01001 242.112366 3856.469971 250.083435 1855.630005 270.144684 17054.210938 353.498291 1693.380005 362.185852 2059.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016281652 PEPMASS=543.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(36)34-29(25-27(2)3)32(37)35-30(33(38)39)26-28-22-19-18-20-23-28/h11-12,18-20,22-23,27,29-30H,4-10,13-17,21,24-26H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)/b12-11-/t29-,30-/m0/s1 INCHIAUX=YAOGPRGWONCGNP-SHIOAMCTSA-N PUBMED=AP_225.mzML:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281652 SCANS=5436 55.713821 2076.590088 57.464741 1512.619995 67.054649 1837.839966 68.325951 1771.050049 69.939842 1881.089966 73.287468 1763.689941 77.657158 1818.73999 79.054604 2947.48999 81.07045 8692.25 91.054817 6660.660156 92.547218 3228.169922 93.070396 14068.349609 95.086067 11876.269531 96.705971 1762.150024 103.054619 3413.840088 105.070267 8613.799805 107.085876 9639.139648 109.101608 5214.609863 117.070877 2236.719971 119.086014 8268.990234 121.065041 262074.765625 121.101486 15362.530273 123.117142 4653.140137 131.085724 5503.580078 133.101303 10798.290039 135.116989 16683.380859 138.0914 115849.109375 145.101105 10133.959961 147.116409 13791.299805 149.132507 7999.169922 151.54155 2118.719971 157.101105 4305.080078 159.116974 17113.519531 161.132187 17943.619141 163.111984 4140.02002 163.148178 4961.009766 164.07048 4127.830078 169.100754 2816.25 171.117096 3370.48999 173.132233 12429.459961 175.148239 16893.830078 183.116135 2627.350098 185.132828 5975.72998 187.148087 7120.22998 189.163818 8573.150391 197.133408 3880.360107 199.130173 1990.339966 199.147186 10771.290039 201.163773 20567.699219 213.163773 5643.970215 215.179611 10830.990234 217.195343 2681.899902 225.163193 4272.839844 227.179001 4576.279785 239.179398 2626.669922 243.171692 2101.23999 281.228668 2517.189941 283.210541 3208.300049 283.24173 42810.859375 286.180237 7131.419922 288.196411 4333.100098 300.194061 12255.929688 301.252747 4157.399902 302.21167 2567.790039 307.240295 10732.490234 314.211029 5756.379883 325.252655 18238.839844 326.207489 2579.129883 340.22818 3769.120117 343.809967 2213.23999 389.672058 2165.399902 409.543823 2103.310059 462.336456 154084.984375 480.346954 203697.984375 498.357758 147014.875 END IONS BEGIN IONS TITLE=CCMSLIB00016281654 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_225.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281654 SCANS=5437 51.02182 1835.329956 51.023911 4524.879883 70.497589 2096.76001 76.955254 2823.419922 77.035477 3910.300049 77.039673 11069.410156 79.054764 15578.620117 91.05455 20545.369141 93.070427 31766.699219 95.049744 14630.070312 103.054619 213900.546875 105.044838 4196.72998 107.049553 57722.46875 110.07209 2052.050049 119.073318 4193.240234 120.081001 4907712.5 121.06517 6471.759766 131.049164 152521.625 139.008255 2430.01001 148.075134 3271.199951 149.059708 133600.578125 166.086212 2687486.25 167.069275 2374.540039 222.208237 2073.929932 322.608887 2727.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016281656 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_225.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281656 SCANS=5438 58.31926 1235.73999 70.065933 56818.070312 70.069809 2835.219971 71.692833 1138.079956 72.081238 1281.410034 74.024323 2237.01001 87.90416 1308.140015 90.055717 9128.429688 91.058907 1387.52002 112.112587 2317.659912 116.070923 273278.15625 122.027367 5278.290039 142.946213 1329.050049 151.983047 2394.919922 175.117218 1413.290039 256.263458 2058.879883 273.215118 1496.689941 277.729431 1384.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016281658 PEPMASS=558.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-valine_L-tyrosine (known isomers: 7; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(36)34-30(25(2)3)31(37)33-28(32(38)39)24-26-20-22-27(35)23-21-26/h8-9,11-12,14-15,20-23,25,28,30,35H,4-7,10,13,16-19,24H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/b9-8-,12-11-,15-14-/t28-,30-/m0/s1 INCHIAUX=KEAFLDYOGQYLBW-OTCLQFKKSA-N PUBMED=AP_225.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281658 SCANS=5439 72.318787 2243.330078 80.212677 1640.02002 81.070396 4816.959961 90.66584 1606.449951 92.547928 2657.360107 94.65036 2691.090088 95.086014 3382.77002 105.070862 4277.259766 107.086037 4183.649902 109.101181 2156.439941 119.086227 3195.629883 120.079674 2126.149902 121.065033 26038.25 121.101181 4718.819824 131.085205 3334.649902 133.101318 4410.549805 135.116974 5822.259766 138.091263 7324.910156 145.100983 5522.060059 147.116455 4470.790039 149.132324 2887.090088 159.116837 8671.480469 161.132263 5577.290039 173.132126 2951.030029 175.14798 7016.899902 182.080719 3433.219971 185.132111 2251.939941 199.146866 2149.51001 201.163498 4448.540039 215.178253 4031.0 227.178391 2345.850098 283.242767 11532.530273 301.7854 1995.589966 307.24234 2339.689941 325.252502 13500.55957 342.278656 24622.240234 360.289429 146356.0 404.968018 2071.51001 485.778046 2237.590088 558.392578 4172.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016281660 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_225.mzML:scan:3507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281660 SCANS=5440 51.869839 1850.099976 55.35762 1911.569946 56.25668 1956.51001 57.159409 2121.850098 69.070442 2226.639893 72.045067 5508.52002 72.595016 2345.780029 74.097092 8930.389648 74.528397 2058.560059 78.05455 1926.76001 81.070297 3015.550049 87.499603 2203.399902 88.112244 2198.590088 90.22847 1824.0 95.085899 2221.959961 98.215874 2305.209961 100.076218 21056.140625 116.9795 1892.569946 142.123001 2727.399902 143.615143 2098.830078 156.138504 4130.080078 170.152969 2251.5 242.24765 4116.850098 249.154709 2407.689941 336.325775 106704.273438 350.341553 8338.889648 401.444611 2288.399902 402.688904 2409.25 438.46344 5228.97998 473.041656 2612.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016281662 PEPMASS=515.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-valine_L-histidine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C29H46N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)33-27(23(2)3)28(35)32-25(29(36)37)20-24-21-30-22-31-24/h8-9,11-12,14-15,21-23,25,27H,4-7,10,13,16-20H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)(H,36,37)/b9-8-,12-11-,15-14-/t25-,27-/m0/s1 INCHIAUX=WVSPKVNUNBUUGT-HGESFHAWSA-N PUBMED=AP_225.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281662 SCANS=5441 65.009621 1658.050049 80.724297 1871.280029 86.702682 1824.959961 89.192146 1711.22998 90.996368 1639.900024 91.536743 1728.98999 95.060837 38979.910156 95.066429 2606.949951 95.412582 2059.909912 105.306343 1965.73999 105.455917 1816.5 107.086197 2667.040039 112.08728 131859.296875 113.32473 1928.959961 119.085831 1853.380005 121.101318 2094.389893 133.101669 3083.899902 135.117035 1872.670044 138.066772 7568.640137 147.117447 2516.100098 156.076675 74685.5 156.088455 3844.110107 159.116318 2169.159912 161.13353 2811.409912 283.243164 2364.159912 514.264832 1956.699951 515.358948 51738.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016281664 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281664 SCANS=5442 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281666 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281666 SCANS=5443 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281668 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281668 SCANS=5444 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281671 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281671 SCANS=5445 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281673 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_225.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281673 SCANS=5446 54.014702 1255.26001 55.018471 1524.040039 56.790668 1187.73999 58.995659 2530.840088 69.827919 1245.290039 71.990784 2813.550049 73.028954 5039.859863 74.00666 87860.65625 74.024406 10419.349609 74.028 1874.849976 76.022209 6217.390137 86.092117 2233.870117 86.097069 26888.560547 88.039917 3034.719971 90.055077 2338.080078 91.054901 13206.790039 92.016998 45934.859375 92.546692 3874.189941 95.049568 7921.470215 96.265388 1602.329956 102.001427 2362.899902 105.001129 1913.530029 105.978333 16054.30957 114.018578 4299.209961 116.070877 2227.820068 117.995987 12538.599609 119.049294 27411.810547 120.011589 148595.90625 120.995491 8558.219727 121.064827 1999.780029 122.027168 27467.650391 123.044151 49936.46875 131.993683 23992.650391 132.029083 2902.550049 132.102051 24531.419922 133.9729 4553.040039 136.006271 13803.150391 136.075638 128692.070312 136.973083 2547.939941 139.893906 2032.380005 142.049911 4328.279785 143.974762 3794.870117 144.013138 8831.0 144.997864 4494.080078 145.019135 7025.680176 145.990524 6617.410156 146.02713 12900.330078 147.044113 17159.140625 148.00621 5634.549805 148.042618 60338.230469 151.983902 10355.730469 153.998886 7931.950195 159.952225 11433.0 160.060211 6978.890137 164.001053 117524.671875 164.037521 18190.5 165.054596 119331.4375 167.16153 1602.290039 176.037476 5885.970215 177.962997 20621.640625 177.998962 87446.773438 182.081131 106728.1875 190.016556 3573.149902 192.032379 320215.1875 194.04808 74048.359375 195.026337 8042.200195 205.993988 20965.400391 214.090851 1755.73999 224.005051 11945.009766 237.747086 1701.959961 240.232117 3388.860107 249.983368 2434.689941 250.02092 7759.419922 267.010345 21744.669922 267.046509 29681.230469 268.264038 5104.540039 283.664185 1841.430054 313.051819 24347.529297 313.32193 5757.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016281675 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281675 SCANS=5447 50.467899 1283.790039 53.996929 1294.939941 56.047619 3229.02002 56.050381 64260.980469 59.03484 1415.869995 61.011478 44898.878906 66.712646 1338.910034 72.677193 1572.900024 74.024292 5824.399902 74.060852 11579.950195 79.459122 1700.459961 84.044937 6766.069824 84.081451 2524.199951 85.029221 2687.290039 86.097183 2616.590088 87.026894 16259.150391 88.03479 1537.709961 89.042343 1813.5 102.055367 61403.699219 104.05323 337341.9375 105.0373 1988.329956 111.342972 1649.22998 112.112198 2845.98999 133.031784 397518.6875 134.428711 1523.359985 136.087128 2975.050049 138.102737 4867.189941 140.034012 5184.649902 145.671844 1700.920044 150.058289 809646.375 152.070831 2474.51001 152.101669 15998.360352 155.106232 1785.630005 158.0448 9070.719727 168.05899 16816.199219 186.069107 10885.769531 307.089844 1711.540039 307.161652 2384.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281677 PEPMASS=543.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C33H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(36)34-29(26-28-22-19-18-20-23-28)32(37)35-30(33(38)39)25-27(2)3/h11-12,18-20,22-23,27,29-30H,4-10,13-17,21,24-26H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)/b12-11-/t29-,30-/m0/s1 INCHIAUX=PZOIMOLEWYXOEI-SHIOAMCTSA-N PUBMED=AP_225.mzML:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281677 SCANS=5448 55.713821 2076.590088 57.464741 1512.619995 67.054649 1837.839966 68.325951 1771.050049 69.939842 1881.089966 73.287468 1763.689941 77.657158 1818.73999 79.054604 2947.48999 81.07045 8692.25 91.054817 6660.660156 92.547218 3228.169922 93.070396 14068.349609 95.086067 11876.269531 96.705971 1762.150024 103.054619 3413.840088 105.070267 8613.799805 107.085876 9639.139648 109.101608 5214.609863 117.070877 2236.719971 119.086014 8268.990234 121.065041 262074.765625 121.101486 15362.530273 123.117142 4653.140137 131.085724 5503.580078 133.101303 10798.290039 135.116989 16683.380859 138.0914 115849.109375 145.101105 10133.959961 147.116409 13791.299805 149.132507 7999.169922 151.54155 2118.719971 157.101105 4305.080078 159.116974 17113.519531 161.132187 17943.619141 163.111984 4140.02002 163.148178 4961.009766 164.07048 4127.830078 169.100754 2816.25 171.117096 3370.48999 173.132233 12429.459961 175.148239 16893.830078 183.116135 2627.350098 185.132828 5975.72998 187.148087 7120.22998 189.163818 8573.150391 197.133408 3880.360107 199.130173 1990.339966 199.147186 10771.290039 201.163773 20567.699219 213.163773 5643.970215 215.179611 10830.990234 217.195343 2681.899902 225.163193 4272.839844 227.179001 4576.279785 239.179398 2626.669922 243.171692 2101.23999 281.228668 2517.189941 283.210541 3208.300049 283.24173 42810.859375 286.180237 7131.419922 288.196411 4333.100098 300.194061 12255.929688 301.252747 4157.399902 302.21167 2567.790039 307.240295 10732.490234 314.211029 5756.379883 325.252655 18238.839844 326.207489 2579.129883 340.22818 3769.120117 343.809967 2213.23999 389.672058 2165.399902 409.543823 2103.310059 462.336456 154084.984375 480.346954 203697.984375 498.357758 147014.875 END IONS BEGIN IONS TITLE=CCMSLIB00016281679 PEPMASS=509.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O5/c1-4-6-7-14-18-24(32)19-15-12-10-8-9-11-13-16-21-26(33)30-27(23(3)5-2)28(34)31-22-17-20-25(31)29(35)36/h12,15,23-25,27,32H,4-11,13-14,16-22H2,1-3H3,(H,30,33)(H,35,36)/b15-12-/t23-,24+,25-,27-/m0/s1 INCHIAUX=OOJUGLAMULOLKX-LDURDMMDSA-N PUBMED=AP_225.mzML:scan:2768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281679 SCANS=5449 51.813591 1308.579956 62.674999 1458.540039 81.071159 1940.699951 116.32859 1764.540039 120.081123 7199.359863 121.228981 1788.26001 144.245514 1754.300049 166.086624 8541.349609 167.090286 2822.139893 195.568237 2055.969971 283.240051 2013.119995 326.258606 2201.189941 353.516205 1857.589966 360.289398 7642.899902 475.269897 2052.459961 491.333679 3208.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016281681 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_225.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281681 SCANS=5450 53.395031 1693.280029 71.086327 104082.65625 73.029213 4380.709961 74.006607 11698.099609 74.024399 18924.269531 75.314682 1588.280029 76.022202 3159.5 77.469177 1762.410034 79.158852 1630.949951 82.492249 1653.560059 84.255173 1818.800049 88.039749 3213.689941 92.016953 6932.640137 95.060867 2341.570068 97.065529 3005.419922 99.080887 32091.789062 102.985191 7899.02002 105.000664 3784.52002 112.145599 1887.420044 116.107391 2363.850098 120.011612 56822.761719 120.995659 82464.5 122.027267 89580.101562 124.112221 21371.279297 131.993469 4115.120117 136.97258 7526.209961 137.537308 2028.329956 140.106659 3322.459961 151.983505 123671.882812 153.987625 3699.090088 153.99913 37286.378906 168.102097 28741.849609 172.079041 29971.330078 177.998734 19461.839844 186.112228 15419.740234 195.025772 21478.130859 218.084488 697726.25 220.100067 71003.546875 223.021835 3047.0 224.106186 4447.720215 241.030975 212372.4375 251.436234 1901.349976 293.097717 11409.910156 313.411926 1883.589966 339.108154 32541.75 339.178467 13894.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016281683 PEPMASS=464.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_glycine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C26H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(30)29-22-25(31)28-21-18-17-19-23(27)26(32)33/h6-7,9-10,12-13,23H,2-5,8,11,14-22,27H2,1H3,(H,28,31)(H,29,30)(H,32,33)/b7-6-,10-9-,13-12-/t23-/m0/s1 INCHIAUX=JWJXNKUGCRZWRF-UHMZJXMFSA-N PUBMED=AP_225.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281683 SCANS=5451 68.050201 11333.169922 72.081429 3053.290039 81.070427 4203.810059 83.060944 13328.169922 89.812027 3477.590088 93.070419 5388.430176 95.060944 266696.46875 95.08596 5124.879883 109.076317 6484.310059 111.091927 6009.040039 112.08728 135177.953125 121.064911 23769.669922 123.09185 118390.226562 126.104767 3737.98999 127.050743 5085.600098 136.313416 3356.120117 138.091614 8542.669922 139.050354 14787.94043 140.118179 37258.699219 141.065948 17776.669922 153.065521 27556.599609 155.081284 12221.929688 156.07692 21112.650391 167.081482 115379.382812 170.092499 36494.019531 184.108047 165703.8125 292.907776 3309.26001 318.237671 4804.060059 374.316681 70385.101562 400.319305 7518.890137 401.324707 6523.02002 402.343903 9831.469727 404.347839 6174.330078 428.326935 8957.820312 446.337494 369353.8125 464.277191 8380.360352 464.345428 34012.859375 464.38974 18023.710938 464.450043 17984.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016281685 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281685 SCANS=5452 50.467899 1283.790039 53.996929 1294.939941 56.047619 3229.02002 56.050381 64260.980469 59.03484 1415.869995 61.011478 44898.878906 66.712646 1338.910034 72.677193 1572.900024 74.024292 5824.399902 74.060852 11579.950195 79.459122 1700.459961 84.044937 6766.069824 84.081451 2524.199951 85.029221 2687.290039 86.097183 2616.590088 87.026894 16259.150391 88.03479 1537.709961 89.042343 1813.5 102.055367 61403.699219 104.05323 337341.9375 105.0373 1988.329956 111.342972 1649.22998 112.112198 2845.98999 133.031784 397518.6875 134.428711 1523.359985 136.087128 2975.050049 138.102737 4867.189941 140.034012 5184.649902 145.671844 1700.920044 150.058289 809646.375 152.070831 2474.51001 152.101669 15998.360352 155.106232 1785.630005 158.0448 9070.719727 168.05899 16816.199219 186.069107 10885.769531 307.089844 1711.540039 307.161652 2384.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281687 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_225.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281687 SCANS=5453 92.553467 1436.670044 98.755333 1502.469971 104.071617 1614.319946 123.792412 1495.400024 130.06517 3327.189941 130.782684 1482.339966 139.547241 1333.160034 140.599609 1399.920044 144.080704 4378.669922 148.204315 1297.420044 158.059982 20809.199219 172.075668 21069.019531 174.055054 6836.040039 182.081528 1509.319946 200.070541 27197.279297 200.106537 1564.920044 262.070343 4691.560059 277.031555 1525.469971 284.055359 2305.449951 290.102814 1302.119995 308.112793 5231.279785 315.981415 1699.109985 336.223083 1448.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016281689 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281689 SCANS=5454 50.467899 1283.790039 53.996929 1294.939941 56.047619 3229.02002 56.050381 64260.980469 59.03484 1415.869995 61.011478 44898.878906 66.712646 1338.910034 72.677193 1572.900024 74.024292 5824.399902 74.060852 11579.950195 79.459122 1700.459961 84.044937 6766.069824 84.081451 2524.199951 85.029221 2687.290039 86.097183 2616.590088 87.026894 16259.150391 88.03479 1537.709961 89.042343 1813.5 102.055367 61403.699219 104.05323 337341.9375 105.0373 1988.329956 111.342972 1649.22998 112.112198 2845.98999 133.031784 397518.6875 134.428711 1523.359985 136.087128 2975.050049 138.102737 4867.189941 140.034012 5184.649902 145.671844 1700.920044 150.058289 809646.375 152.070831 2474.51001 152.101669 15998.360352 155.106232 1785.630005 158.0448 9070.719727 168.05899 16816.199219 186.069107 10885.769531 307.089844 1711.540039 307.161652 2384.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281691 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_225.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281691 SCANS=5455 50.49802 1087.849976 69.070663 9657.679688 69.837357 1274.829956 73.103142 1170.630005 84.045013 5346.890137 84.960617 1395.579956 86.097054 327720.78125 98.54364 1287.780029 108.870537 1341.180054 112.039452 4643.899902 129.353561 1508.910034 130.049591 1745.280029 132.102005 356731.40625 136.005051 1312.790039 140.034164 14604.230469 158.044632 22014.839844 175.790085 1437.420044 218.09166 1619.900024 302.870331 1577.25 END IONS BEGIN IONS TITLE=CCMSLIB00016281694 PEPMASS=493.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-threonine_L-leucine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H48N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)30-26(23(4)31)27(33)29-24(28(34)35)21-22(2)3/h9-10,12-13,15-16,22-24,26,31H,5-8,11,14,17-21H2,1-4H3,(H,29,33)(H,30,32)(H,34,35)/b10-9-,13-12-,16-15-/t23-,24+,26+/m1/s1 INCHIAUX=MWPAJJXKIGMOCB-QAZKOKKHSA-N PUBMED=AP_225.mzML:scan:2683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281694 SCANS=5456 53.708149 1506.76001 58.47633 1681.25 61.28857 1601.839966 79.054893 2209.439941 79.081017 1662.099976 81.070633 10515.25 86.096977 6045.180176 88.839287 1612.560059 90.977203 3207.110107 92.554207 2876.929932 93.070381 6113.810059 95.086014 4948.569824 99.044594 19057.289062 105.070297 6357.720215 107.085762 6447.759766 109.101501 7236.160156 119.085617 6108.439941 121.101471 13758.219727 131.085419 5340.529785 132.10202 9611.5 133.101379 7263.529785 135.116943 12770.610352 145.101212 6320.890137 147.11644 13784.580078 149.095688 2188.919922 149.132584 6653.870117 157.100891 3061.110107 159.116684 14956.429688 161.132462 17518.0 163.111496 4163.240234 163.148361 3437.01001 171.117477 2518.48999 173.132782 6673.870117 175.147903 12593.379883 185.131912 3819.110107 187.147995 6678.189941 189.163666 2474.72998 190.629181 2051.360107 192.138367 2113.030029 197.132462 2912.540039 199.14827 5321.509766 201.163345 17789.769531 203.142578 2081.379883 213.163681 3046.469971 215.14328 2739.830078 215.180161 4755.140137 217.193909 2128.030029 218.790863 2099.929932 220.93396 4145.740234 225.163315 1996.72998 227.17981 4945.879883 274.007111 2088.5 281.227356 2803.689941 283.241974 25863.220703 284.243866 3365.27002 288.923523 5225.049805 307.242554 10111.580078 308.243805 2752.790039 325.25177 31273.470703 326.25473 2588.699951 342.278809 68036.171875 360.289276 221909.625 421.330566 1923.410034 457.348663 8639.0 END IONS BEGIN IONS TITLE=CCMSLIB00016281696 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_225.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281696 SCANS=5457 54.014702 1255.26001 55.018471 1524.040039 56.790668 1187.73999 58.995659 2530.840088 69.827919 1245.290039 71.990784 2813.550049 73.028954 5039.859863 74.00666 87860.65625 74.024406 10419.349609 74.028 1874.849976 76.022209 6217.390137 86.092117 2233.870117 86.097069 26888.560547 88.039917 3034.719971 90.055077 2338.080078 91.054901 13206.790039 92.016998 45934.859375 92.546692 3874.189941 95.049568 7921.470215 96.265388 1602.329956 102.001427 2362.899902 105.001129 1913.530029 105.978333 16054.30957 114.018578 4299.209961 116.070877 2227.820068 117.995987 12538.599609 119.049294 27411.810547 120.011589 148595.90625 120.995491 8558.219727 121.064827 1999.780029 122.027168 27467.650391 123.044151 49936.46875 131.993683 23992.650391 132.029083 2902.550049 132.102051 24531.419922 133.9729 4553.040039 136.006271 13803.150391 136.075638 128692.070312 136.973083 2547.939941 139.893906 2032.380005 142.049911 4328.279785 143.974762 3794.870117 144.013138 8831.0 144.997864 4494.080078 145.019135 7025.680176 145.990524 6617.410156 146.02713 12900.330078 147.044113 17159.140625 148.00621 5634.549805 148.042618 60338.230469 151.983902 10355.730469 153.998886 7931.950195 159.952225 11433.0 160.060211 6978.890137 164.001053 117524.671875 164.037521 18190.5 165.054596 119331.4375 167.16153 1602.290039 176.037476 5885.970215 177.962997 20621.640625 177.998962 87446.773438 182.081131 106728.1875 190.016556 3573.149902 192.032379 320215.1875 194.04808 74048.359375 195.026337 8042.200195 205.993988 20965.400391 214.090851 1755.73999 224.005051 11945.009766 237.747086 1701.959961 240.232117 3388.860107 249.983368 2434.689941 250.02092 7759.419922 267.010345 21744.669922 267.046509 29681.230469 268.264038 5104.540039 283.664185 1841.430054 313.051819 24347.529297 313.32193 5757.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016281698 PEPMASS=515.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-histidine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H46N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)32-25(20-24-21-30-22-31-24)28(35)33-27(23(2)3)29(36)37/h8-9,11-12,14-15,21-23,25,27H,4-7,10,13,16-20H2,1-3H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/b9-8-,12-11-,15-14-/t25-,27-/m0/s1 INCHIAUX=JCXSFZCXZAVTKP-HGESFHAWSA-N PUBMED=AP_225.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281698 SCANS=5458 65.009621 1658.050049 80.724297 1871.280029 86.702682 1824.959961 89.192146 1711.22998 90.996368 1639.900024 91.536743 1728.98999 95.060837 38979.910156 95.066429 2606.949951 95.412582 2059.909912 105.306343 1965.73999 105.455917 1816.5 107.086197 2667.040039 112.08728 131859.296875 113.32473 1928.959961 119.085831 1853.380005 121.101318 2094.389893 133.101669 3083.899902 135.117035 1872.670044 138.066772 7568.640137 147.117447 2516.100098 156.076675 74685.5 156.088455 3844.110107 159.116318 2169.159912 161.13353 2811.409912 283.243164 2364.159912 514.264832 1956.699951 515.358948 51738.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016281700 PEPMASS=333.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_225.mzML:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281700 SCANS=5459 54.50127 1052.310059 68.919533 1469.619995 80.135193 1249.849976 89.039543 2327.780029 90.792908 1397.439941 95.049217 1605.199951 96.864891 1237.380005 115.100761 1345.349976 116.049896 3949.77002 118.065536 2029.420044 128.953568 2042.550049 134.060532 2132.76001 137.960403 1234.380005 140.770325 1409.23999 144.044418 32990.710938 162.054916 4192.240234 167.152954 1844.26001 188.03418 116409.601562 203.197296 1468.449951 216.065414 43450.980469 245.68544 1672.25 END IONS BEGIN IONS TITLE=CCMSLIB00016281702 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(15(21)22)16-14(20)12(17-13(19)10(2)18)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=RIHWQGBSWQKVNN-CABZTGNLSA-N PUBMED=AP_225.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281702 SCANS=5460 55.68718 1222.530029 57.566559 1401.719971 67.693993 1331.030029 69.586327 1268.459961 70.088463 1573.420044 77.541832 1539.459961 103.25943 1458.099976 104.654961 1661.599976 125.231239 1323.400024 129.069794 3222.26001 130.065292 15866.69043 138.44986 1437.300049 142.065002 3743.790039 142.442154 1397.369995 144.080948 11607.540039 148.502106 1379.130005 150.703415 1613.689941 154.065323 6587.310059 156.044388 3156.050049 156.080902 3264.02002 158.060043 60907.878906 158.096588 5035.0 162.054733 3826.949951 170.060074 25021.660156 172.075623 50769.28125 174.055023 52730.109375 186.091553 16020.120117 198.055206 9691.75 200.070618 70094.273438 200.106628 8150.319824 216.065964 3507.199951 218.082199 1880.98999 226.050064 1818.310059 228.101334 6873.330078 230.081497 3788.439941 237.778046 1362.430054 244.059998 6819.410156 262.069916 2857.530029 272.091553 47378.390625 290.101349 12707.860352 307.235352 2756.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281705 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)16-8-14(21)17-12(15(22)23)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,20)(H,17,21)(H,22,23)/t9?,12-/m0/s1 INCHIAUX=PCVNIPLUTWYCJS-ACGXKRRESA-N PUBMED=AP_225.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281705 SCANS=5461 92.553467 1436.670044 98.755333 1502.469971 104.071617 1614.319946 123.792412 1495.400024 130.06517 3327.189941 130.782684 1482.339966 139.547241 1333.160034 140.599609 1399.920044 144.080704 4378.669922 148.204315 1297.420044 158.059982 20809.199219 172.075668 21069.019531 174.055054 6836.040039 182.081528 1509.319946 200.070541 27197.279297 200.106537 1564.920044 262.070343 4691.560059 277.031555 1525.469971 284.055359 2305.449951 290.102814 1302.119995 308.112793 5231.279785 315.981415 1699.109985 336.223083 1448.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016281707 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_225.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281707 SCANS=5462 50.467899 1283.790039 53.996929 1294.939941 56.047619 3229.02002 56.050381 64260.980469 59.03484 1415.869995 61.011478 44898.878906 66.712646 1338.910034 72.677193 1572.900024 74.024292 5824.399902 74.060852 11579.950195 79.459122 1700.459961 84.044937 6766.069824 84.081451 2524.199951 85.029221 2687.290039 86.097183 2616.590088 87.026894 16259.150391 88.03479 1537.709961 89.042343 1813.5 102.055367 61403.699219 104.05323 337341.9375 105.0373 1988.329956 111.342972 1649.22998 112.112198 2845.98999 133.031784 397518.6875 134.428711 1523.359985 136.087128 2975.050049 138.102737 4867.189941 140.034012 5184.649902 145.671844 1700.920044 150.058289 809646.375 152.070831 2474.51001 152.101669 15998.360352 155.106232 1785.630005 158.0448 9070.719727 168.05899 16816.199219 186.069107 10885.769531 307.089844 1711.540039 307.161652 2384.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281709 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_225.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281709 SCANS=5463 54.014702 1255.26001 55.018471 1524.040039 56.790668 1187.73999 58.995659 2530.840088 69.827919 1245.290039 71.990784 2813.550049 73.028954 5039.859863 74.00666 87860.65625 74.024406 10419.349609 74.028 1874.849976 76.022209 6217.390137 86.092117 2233.870117 86.097069 26888.560547 88.039917 3034.719971 90.055077 2338.080078 91.054901 13206.790039 92.016998 45934.859375 92.546692 3874.189941 95.049568 7921.470215 96.265388 1602.329956 102.001427 2362.899902 105.001129 1913.530029 105.978333 16054.30957 114.018578 4299.209961 116.070877 2227.820068 117.995987 12538.599609 119.049294 27411.810547 120.011589 148595.90625 120.995491 8558.219727 121.064827 1999.780029 122.027168 27467.650391 123.044151 49936.46875 131.993683 23992.650391 132.029083 2902.550049 132.102051 24531.419922 133.9729 4553.040039 136.006271 13803.150391 136.075638 128692.070312 136.973083 2547.939941 139.893906 2032.380005 142.049911 4328.279785 143.974762 3794.870117 144.013138 8831.0 144.997864 4494.080078 145.019135 7025.680176 145.990524 6617.410156 146.02713 12900.330078 147.044113 17159.140625 148.00621 5634.549805 148.042618 60338.230469 151.983902 10355.730469 153.998886 7931.950195 159.952225 11433.0 160.060211 6978.890137 164.001053 117524.671875 164.037521 18190.5 165.054596 119331.4375 167.16153 1602.290039 176.037476 5885.970215 177.962997 20621.640625 177.998962 87446.773438 182.081131 106728.1875 190.016556 3573.149902 192.032379 320215.1875 194.04808 74048.359375 195.026337 8042.200195 205.993988 20965.400391 214.090851 1755.73999 224.005051 11945.009766 237.747086 1701.959961 240.232117 3388.860107 249.983368 2434.689941 250.02092 7759.419922 267.010345 21744.669922 267.046509 29681.230469 268.264038 5104.540039 283.664185 1841.430054 313.051819 24347.529297 313.32193 5757.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016281711 PEPMASS=509.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O5/c1-4-6-7-14-18-24(32)19-15-12-10-8-9-11-13-16-21-26(33)31-22-17-20-25(31)28(34)30-27(29(35)36)23(3)5-2/h12,15,23-25,27,32H,4-11,13-14,16-22H2,1-3H3,(H,30,34)(H,35,36)/b15-12-/t23-,24+,25-,27-/m0/s1 INCHIAUX=DERLKHHTGWMRSF-LDURDMMDSA-N PUBMED=AP_225.mzML:scan:2768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281711 SCANS=5464 51.813591 1308.579956 62.674999 1458.540039 81.071159 1940.699951 116.32859 1764.540039 120.081123 7199.359863 121.228981 1788.26001 144.245514 1754.300049 166.086624 8541.349609 167.090286 2822.139893 195.568237 2055.969971 283.240051 2013.119995 326.258606 2201.189941 353.516205 1857.589966 360.289398 7642.899902 475.269897 2052.459961 491.333679 3208.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016281713 PEPMASS=464.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_glycine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C26H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(30)28-22-25(31)29-23(26(32)33)19-17-18-21-27/h6-7,9-10,12-13,23H,2-5,8,11,14-22,27H2,1H3,(H,28,30)(H,29,31)(H,32,33)/b7-6-,10-9-,13-12-/t23-/m0/s1 INCHIAUX=CJTAXAOBMCNDRP-UHMZJXMFSA-N PUBMED=AP_225.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281713 SCANS=5465 68.050201 11333.169922 72.081429 3053.290039 81.070427 4203.810059 83.060944 13328.169922 89.812027 3477.590088 93.070419 5388.430176 95.060944 266696.46875 95.08596 5124.879883 109.076317 6484.310059 111.091927 6009.040039 112.08728 135177.953125 121.064911 23769.669922 123.09185 118390.226562 126.104767 3737.98999 127.050743 5085.600098 136.313416 3356.120117 138.091614 8542.669922 139.050354 14787.94043 140.118179 37258.699219 141.065948 17776.669922 153.065521 27556.599609 155.081284 12221.929688 156.07692 21112.650391 167.081482 115379.382812 170.092499 36494.019531 184.108047 165703.8125 292.907776 3309.26001 318.237671 4804.060059 374.316681 70385.101562 400.319305 7518.890137 401.324707 6523.02002 402.343903 9831.469727 404.347839 6174.330078 428.326935 8957.820312 446.337494 369353.8125 464.277191 8380.360352 464.345428 34012.859375 464.38974 18023.710938 464.450043 17984.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016281715 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24(19(21)22)9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H3,21,22)(H,23,27)(H,28,29)/t12?,14-,15-/m0/s1 INCHIAUX=UEOJSAGKKKCYQQ-ZRNAQANOSA-N PUBMED=AP_225.mzML:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281715 SCANS=5466 53.28965 1183.5 54.598808 1245.26001 69.034142 6684.5 82.041397 1382.780029 87.044861 3002.600098 92.403214 1481.869995 96.710602 1420.969971 105.927673 1386.099976 133.086456 2280.679932 155.070801 3567.889893 157.561066 1462.579956 180.389893 1557.969971 219.122543 2547.409912 251.012482 1562.329956 251.860809 1766.51001 321.123016 3623.47998 390.214722 8447.769531 408.225647 70275.296875 408.279724 3793.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016281717 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_225.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281717 SCANS=5467 55.055 6166.740234 67.998734 1160.180054 72.890259 1152.810059 74.006554 2779.050049 74.024391 3024.97998 74.299103 1146.76001 83.049767 3203.800049 88.039642 1897.540039 96.080849 1728.689941 96.133911 1365.969971 102.751488 1273.98999 103.629669 1615.02002 108.08107 2523.850098 112.076233 2656.560059 120.01162 11310.179688 120.995461 13461.400391 122.027344 20858.369141 124.076027 3085.149902 127.473892 1489.51001 128.07048 13373.230469 149.650696 1610.76001 151.983307 17054.230469 152.070602 3366.580078 153.9991 6800.220215 156.04805 12577.889648 156.065109 6039.879883 170.0811 6309.660156 174.058441 2210.52002 177.999588 7623.149902 195.025558 3473.699951 202.053177 131755.125 204.068787 20622.830078 241.030685 21642.689453 277.06781 2743.02002 323.072174 6357.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016281719 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_225.mzML:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281719 SCANS=5468 55.055019 5167.72998 61.25943 1145.73999 61.975948 1220.150024 69.656723 1352.900024 74.006691 1545.420044 83.04982 23120.689453 85.053833 1278.900024 95.060707 1487.339966 106.401978 1275.790039 108.081192 2291.629883 108.268517 1358.51001 120.995583 9605.019531 122.027191 5471.330078 134.638565 1418.920044 152.070786 3520.790039 156.046799 2427.620117 170.080948 2006.329956 202.053116 70006.421875 203.486359 1425.369995 204.069763 7421.77002 204.08493 1413.160034 265.386841 1661.310059 323.072479 2457.449951 323.24411 4763.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016281722 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_225.mzML:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281722 SCANS=5469 53.039558 1465.109985 55.998878 1673.780029 63.01511 1460.540039 77.039146 1638.930054 86.097008 5474.310059 91.05481 22264.060547 93.070473 55768.421875 95.049744 9131.480469 103.054588 29488.599609 105.045036 1914.170044 118.065727 1555.130005 119.04985 3468.909912 121.065033 781837.5 135.044006 1849.400024 135.728729 1631.77002 146.060211 12914.75 147.044342 3350.100098 149.096115 39844.078125 149.108002 2460.409912 163.062347 2271.27002 164.070496 322469.0 165.054504 15792.200195 184.16925 5111.819824 192.085205 3259.75 192.101761 32710.880859 193.085968 83126.4375 198.182968 3768.689941 201.195969 8663.009766 208.060394 57002.460938 226.070587 2128.600098 236.091568 550647.1875 248.359131 1649.810059 254.101746 5934.419922 260.563141 1638.719971 260.601562 1644.089966 267.705078 1999.060059 282.133148 10516.910156 299.268951 4889.359863 320.208069 2162.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016281724 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_225.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281724 SCANS=5470 50.467899 1283.790039 53.996929 1294.939941 56.047619 3229.02002 56.050381 64260.980469 59.03484 1415.869995 61.011478 44898.878906 66.712646 1338.910034 72.677193 1572.900024 74.024292 5824.399902 74.060852 11579.950195 79.459122 1700.459961 84.044937 6766.069824 84.081451 2524.199951 85.029221 2687.290039 86.097183 2616.590088 87.026894 16259.150391 88.03479 1537.709961 89.042343 1813.5 102.055367 61403.699219 104.05323 337341.9375 105.0373 1988.329956 111.342972 1649.22998 112.112198 2845.98999 133.031784 397518.6875 134.428711 1523.359985 136.087128 2975.050049 138.102737 4867.189941 140.034012 5184.649902 145.671844 1700.920044 150.058289 809646.375 152.070831 2474.51001 152.101669 15998.360352 155.106232 1785.630005 158.0448 9070.719727 168.05899 16816.199219 186.069107 10885.769531 307.089844 1711.540039 307.161652 2384.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281726 PEPMASS=358.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tryptophan_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H19N3O5/c1-2-5-16(23)20-14(17(24)21-15(10-22)18(25)26)8-11-9-19-13-7-4-3-6-12(11)13/h3-4,6-7,9,14-15,19,22H,8,10H2,1H3,(H,20,23)(H,21,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=QWHIOSKMHBFVMP-GJZGRUSLSA-N PUBMED=AP_225.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281726 SCANS=5471 70.615379 1265.0 72.858467 1421.76001 74.006477 4746.700195 84.045128 2235.719971 85.002136 1477.939941 89.575798 1645.660034 92.547363 1845.410034 92.69442 1409.47998 98.060371 2002.109985 114.055161 4204.140137 120.011749 9327.219727 122.027443 2509.27002 124.039513 12386.509766 130.049835 3118.370117 131.993576 2161.580078 140.034302 3482.840088 142.049911 5740.009766 145.990814 1786.97998 148.042892 4761.910156 151.983032 1402.079956 158.060043 4377.310059 158.132843 1395.050049 159.067764 1848.050049 160.075394 15649.030273 164.001373 6127.689941 170.059921 4171.080078 172.076111 2204.159912 177.10463 1647.969971 177.999161 6157.120117 181.738419 1574.380005 182.04454 2142.22998 192.032501 16612.369141 194.047012 3561.679932 198.054642 3154.429932 200.07106 3429.530029 207.346924 1494.390015 210.054779 3768.449951 226.050858 2656.929932 235.084747 2328.23999 249.101212 2698.419922 250.087067 1851.22998 251.116104 1875.050049 253.098083 2106.72998 263.082062 2944.310059 267.009338 2726.580078 267.046295 6326.330078 267.112335 1866.469971 277.096985 7485.419922 279.113525 3581.709961 294.075806 1863.550049 295.108185 6470.529785 305.092072 7734.509766 313.050751 11185.349609 323.101959 6213.890137 329.115021 2465.899902 335.719879 1991.310059 336.66922 1754.819946 341.113068 143686.4375 358.139252 34022.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016281728 PEPMASS=493.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-leucine_L-threonine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H48N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)29-24(21-22(2)3)27(33)30-26(23(4)31)28(34)35/h9-10,12-13,15-16,22-24,26,31H,5-8,11,14,17-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b10-9-,13-12-,16-15-/t23-,24+,26+/m1/s1 INCHIAUX=YZWMVBVQNSGCKH-QAZKOKKHSA-N PUBMED=AP_225.mzML:scan:2683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281728 SCANS=5472 53.708149 1506.76001 58.47633 1681.25 61.28857 1601.839966 79.054893 2209.439941 79.081017 1662.099976 81.070633 10515.25 86.096977 6045.180176 88.839287 1612.560059 90.977203 3207.110107 92.554207 2876.929932 93.070381 6113.810059 95.086014 4948.569824 99.044594 19057.289062 105.070297 6357.720215 107.085762 6447.759766 109.101501 7236.160156 119.085617 6108.439941 121.101471 13758.219727 131.085419 5340.529785 132.10202 9611.5 133.101379 7263.529785 135.116943 12770.610352 145.101212 6320.890137 147.11644 13784.580078 149.095688 2188.919922 149.132584 6653.870117 157.100891 3061.110107 159.116684 14956.429688 161.132462 17518.0 163.111496 4163.240234 163.148361 3437.01001 171.117477 2518.48999 173.132782 6673.870117 175.147903 12593.379883 185.131912 3819.110107 187.147995 6678.189941 189.163666 2474.72998 190.629181 2051.360107 192.138367 2113.030029 197.132462 2912.540039 199.14827 5321.509766 201.163345 17789.769531 203.142578 2081.379883 213.163681 3046.469971 215.14328 2739.830078 215.180161 4755.140137 217.193909 2128.030029 218.790863 2099.929932 220.93396 4145.740234 225.163315 1996.72998 227.17981 4945.879883 274.007111 2088.5 281.227356 2803.689941 283.241974 25863.220703 284.243866 3365.27002 288.923523 5225.049805 307.242554 10111.580078 308.243805 2752.790039 325.25177 31273.470703 326.25473 2588.699951 342.278809 68036.171875 360.289276 221909.625 421.330566 1923.410034 457.348663 8639.0 END IONS BEGIN IONS TITLE=CCMSLIB00016281730 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_225.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281730 SCANS=5473 51.02182 1835.329956 51.023911 4524.879883 70.497589 2096.76001 76.955254 2823.419922 77.035477 3910.300049 77.039673 11069.410156 79.054764 15578.620117 91.05455 20545.369141 93.070427 31766.699219 95.049744 14630.070312 103.054619 213900.546875 105.044838 4196.72998 107.049553 57722.46875 110.07209 2052.050049 119.073318 4193.240234 120.081001 4907712.5 121.06517 6471.759766 131.049164 152521.625 139.008255 2430.01001 148.075134 3271.199951 149.059708 133600.578125 166.086212 2687486.25 167.069275 2374.540039 222.208237 2073.929932 322.608887 2727.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016281732 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281732 SCANS=5474 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281734 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281734 SCANS=5475 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281735 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_225.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281735 SCANS=5476 92.553467 1436.670044 98.755333 1502.469971 104.071617 1614.319946 123.792412 1495.400024 130.06517 3327.189941 130.782684 1482.339966 139.547241 1333.160034 140.599609 1399.920044 144.080704 4378.669922 148.204315 1297.420044 158.059982 20809.199219 172.075668 21069.019531 174.055054 6836.040039 182.081528 1509.319946 200.070541 27197.279297 200.106537 1564.920044 262.070343 4691.560059 277.031555 1525.469971 284.055359 2305.449951 290.102814 1302.119995 308.112793 5231.279785 315.981415 1699.109985 336.223083 1448.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016281737 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281737 SCANS=5477 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281739 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281739 SCANS=5478 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281741 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_225.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281741 SCANS=5479 54.014702 1255.26001 55.018471 1524.040039 56.790668 1187.73999 58.995659 2530.840088 69.827919 1245.290039 71.990784 2813.550049 73.028954 5039.859863 74.00666 87860.65625 74.024406 10419.349609 74.028 1874.849976 76.022209 6217.390137 86.092117 2233.870117 86.097069 26888.560547 88.039917 3034.719971 90.055077 2338.080078 91.054901 13206.790039 92.016998 45934.859375 92.546692 3874.189941 95.049568 7921.470215 96.265388 1602.329956 102.001427 2362.899902 105.001129 1913.530029 105.978333 16054.30957 114.018578 4299.209961 116.070877 2227.820068 117.995987 12538.599609 119.049294 27411.810547 120.011589 148595.90625 120.995491 8558.219727 121.064827 1999.780029 122.027168 27467.650391 123.044151 49936.46875 131.993683 23992.650391 132.029083 2902.550049 132.102051 24531.419922 133.9729 4553.040039 136.006271 13803.150391 136.075638 128692.070312 136.973083 2547.939941 139.893906 2032.380005 142.049911 4328.279785 143.974762 3794.870117 144.013138 8831.0 144.997864 4494.080078 145.019135 7025.680176 145.990524 6617.410156 146.02713 12900.330078 147.044113 17159.140625 148.00621 5634.549805 148.042618 60338.230469 151.983902 10355.730469 153.998886 7931.950195 159.952225 11433.0 160.060211 6978.890137 164.001053 117524.671875 164.037521 18190.5 165.054596 119331.4375 167.16153 1602.290039 176.037476 5885.970215 177.962997 20621.640625 177.998962 87446.773438 182.081131 106728.1875 190.016556 3573.149902 192.032379 320215.1875 194.04808 74048.359375 195.026337 8042.200195 205.993988 20965.400391 214.090851 1755.73999 224.005051 11945.009766 237.747086 1701.959961 240.232117 3388.860107 249.983368 2434.689941 250.02092 7759.419922 267.010345 21744.669922 267.046509 29681.230469 268.264038 5104.540039 283.664185 1841.430054 313.051819 24347.529297 313.32193 5757.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016281743 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281743 SCANS=5480 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281745 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281745 SCANS=5481 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281747 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281747 SCANS=5482 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281749 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281749 SCANS=5483 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281751 PEPMASS=558.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-tyrosine_L-valine (known isomers: 7; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H48N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(36)33-28(24-26-20-22-27(35)23-21-26)31(37)34-30(25(2)3)32(38)39/h8-9,11-12,14-15,20-23,25,28,30,35H,4-7,10,13,16-19,24H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/b9-8-,12-11-,15-14-/t28-,30-/m0/s1 INCHIAUX=ADOQLOYHXYTSFY-OTCLQFKKSA-N PUBMED=AP_225.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281751 SCANS=5484 72.318787 2243.330078 80.212677 1640.02002 81.070396 4816.959961 90.66584 1606.449951 92.547928 2657.360107 94.65036 2691.090088 95.086014 3382.77002 105.070862 4277.259766 107.086037 4183.649902 109.101181 2156.439941 119.086227 3195.629883 120.079674 2126.149902 121.065033 26038.25 121.101181 4718.819824 131.085205 3334.649902 133.101318 4410.549805 135.116974 5822.259766 138.091263 7324.910156 145.100983 5522.060059 147.116455 4470.790039 149.132324 2887.090088 159.116837 8671.480469 161.132263 5577.290039 173.132126 2951.030029 175.14798 7016.899902 182.080719 3433.219971 185.132111 2251.939941 199.146866 2149.51001 201.163498 4448.540039 215.178253 4031.0 227.178391 2345.850098 283.242767 11532.530273 301.7854 1995.589966 307.24234 2339.689941 325.252502 13500.55957 342.278656 24622.240234 360.289429 146356.0 404.968018 2071.51001 485.778046 2237.590088 558.392578 4172.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016281754 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_225.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281754 SCANS=5485 58.31926 1235.73999 70.065933 56818.070312 70.069809 2835.219971 71.692833 1138.079956 72.081238 1281.410034 74.024323 2237.01001 87.90416 1308.140015 90.055717 9128.429688 91.058907 1387.52002 112.112587 2317.659912 116.070923 273278.15625 122.027367 5278.290039 142.946213 1329.050049 151.983047 2394.919922 175.117218 1413.290039 256.263458 2058.879883 273.215118 1496.689941 277.729431 1384.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016281756 PEPMASS=408.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-19(21)22-9-5-8-14(20)18(28)29/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,26)(H,28,29)(H3,21,22,24,27)/t12?,14-,15-/m0/s1 INCHIAUX=XAFUAFVGAYEXIJ-ZRNAQANOSA-N PUBMED=AP_225.mzML:scan:2010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281756 SCANS=5486 53.28965 1183.5 54.598808 1245.26001 69.034142 6684.5 82.041397 1382.780029 87.044861 3002.600098 92.403214 1481.869995 96.710602 1420.969971 105.927673 1386.099976 133.086456 2280.679932 155.070801 3567.889893 157.561066 1462.579956 180.389893 1557.969971 219.122543 2547.409912 251.012482 1562.329956 251.860809 1766.51001 321.123016 3623.47998 390.214722 8447.769531 408.225647 70275.296875 408.279724 3793.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016281758 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_225.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281758 SCANS=5487 53.395031 1693.280029 71.086327 104082.65625 73.029213 4380.709961 74.006607 11698.099609 74.024399 18924.269531 75.314682 1588.280029 76.022202 3159.5 77.469177 1762.410034 79.158852 1630.949951 82.492249 1653.560059 84.255173 1818.800049 88.039749 3213.689941 92.016953 6932.640137 95.060867 2341.570068 97.065529 3005.419922 99.080887 32091.789062 102.985191 7899.02002 105.000664 3784.52002 112.145599 1887.420044 116.107391 2363.850098 120.011612 56822.761719 120.995659 82464.5 122.027267 89580.101562 124.112221 21371.279297 131.993469 4115.120117 136.97258 7526.209961 137.537308 2028.329956 140.106659 3322.459961 151.983505 123671.882812 153.987625 3699.090088 153.99913 37286.378906 168.102097 28741.849609 172.079041 29971.330078 177.998734 19461.839844 186.112228 15419.740234 195.025772 21478.130859 218.084488 697726.25 220.100067 71003.546875 223.021835 3047.0 224.106186 4447.720215 241.030975 212372.4375 251.436234 1901.349976 293.097717 11409.910156 313.411926 1883.589966 339.108154 32541.75 339.178467 13894.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016281760 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281760 SCANS=5488 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281762 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281762 SCANS=5489 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281764 PEPMASS=558.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_D-methionine_L-lysine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-12-17-24(33)18-13-10-8-6-7-9-11-14-20-27(34)31-25(21-23-38-2)28(35)32-26(29(36)37)19-15-16-22-30/h10,13,24-26,33H,3-9,11-12,14-23,30H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/b13-10-/t24-,25-,26+/m1/s1 INCHIAUX=NYRRJFIBLZSJIY-BFGRQQTQSA-N PUBMED=AP_225.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281764 SCANS=5490 72.318787 2243.330078 80.212677 1640.02002 81.070396 4816.959961 90.66584 1606.449951 92.547928 2657.360107 94.65036 2691.090088 95.086014 3382.77002 105.070862 4277.259766 107.086037 4183.649902 109.101181 2156.439941 119.086227 3195.629883 120.079674 2126.149902 121.065033 26038.25 121.101181 4718.819824 131.085205 3334.649902 133.101318 4410.549805 135.116974 5822.259766 138.091263 7324.910156 145.100983 5522.060059 147.116455 4470.790039 149.132324 2887.090088 159.116837 8671.480469 161.132263 5577.290039 173.132126 2951.030029 175.14798 7016.899902 182.080719 3433.219971 185.132111 2251.939941 199.146866 2149.51001 201.163498 4448.540039 215.178253 4031.0 227.178391 2345.850098 283.242767 11532.530273 301.7854 1995.589966 307.24234 2339.689941 325.252502 13500.55957 342.278656 24622.240234 360.289429 146356.0 404.968018 2071.51001 485.778046 2237.590088 558.392578 4172.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016281766 PEPMASS=362.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-10(7-24)12(21)19-14(16)17-5-3-4-9(15)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H,18,20)(H,22,23)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=JYFKROQHHGVVTR-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281766 SCANS=5491 50.875702 1126.400024 55.589939 1344.160034 58.959431 1213.660034 63.79454 1296.550049 69.034248 12272.429688 86.81916 1523.969971 87.044777 1765.709961 97.71212 1450.01001 98.060631 11501.450195 102.055634 1457.219971 105.001167 1336.560059 113.070992 2017.23999 122.914337 1851.680054 130.065491 10675.129883 130.086655 2443.570068 132.080582 3208.179932 135.925522 1556.98999 138.435059 1477.880005 144.080521 6434.189941 150.373688 1494.300049 155.070374 7685.580078 155.117706 2204.98999 158.096481 5886.410156 160.075592 90643.90625 168.080841 11012.990234 177.102936 7820.740234 186.091248 87846.421875 193.484161 1598.650024 198.123795 5511.620117 224.102814 5277.930176 229.917419 1655.900024 232.074554 2325.01001 242.112366 3856.469971 250.083435 1855.630005 270.144684 17054.210938 353.498291 1693.380005 362.185852 2059.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016281768 PEPMASS=543.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H54N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(36)34-29(26-28-23-20-19-21-24-28)32(37)35-31(33(38)39)27(3)5-2/h12-13,19-21,23-24,27,29,31H,4-11,14-18,22,25-26H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)/b13-12-/t27-,29-,31-/m0/s1 INCHIAUX=FZDQYKGQGZNCFO-IRBMNGMOSA-N PUBMED=AP_225.mzML:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281768 SCANS=5492 55.713821 2076.590088 57.464741 1512.619995 67.054649 1837.839966 68.325951 1771.050049 69.939842 1881.089966 73.287468 1763.689941 77.657158 1818.73999 79.054604 2947.48999 81.07045 8692.25 91.054817 6660.660156 92.547218 3228.169922 93.070396 14068.349609 95.086067 11876.269531 96.705971 1762.150024 103.054619 3413.840088 105.070267 8613.799805 107.085876 9639.139648 109.101608 5214.609863 117.070877 2236.719971 119.086014 8268.990234 121.065041 262074.765625 121.101486 15362.530273 123.117142 4653.140137 131.085724 5503.580078 133.101303 10798.290039 135.116989 16683.380859 138.0914 115849.109375 145.101105 10133.959961 147.116409 13791.299805 149.132507 7999.169922 151.54155 2118.719971 157.101105 4305.080078 159.116974 17113.519531 161.132187 17943.619141 163.111984 4140.02002 163.148178 4961.009766 164.07048 4127.830078 169.100754 2816.25 171.117096 3370.48999 173.132233 12429.459961 175.148239 16893.830078 183.116135 2627.350098 185.132828 5975.72998 187.148087 7120.22998 189.163818 8573.150391 197.133408 3880.360107 199.130173 1990.339966 199.147186 10771.290039 201.163773 20567.699219 213.163773 5643.970215 215.179611 10830.990234 217.195343 2681.899902 225.163193 4272.839844 227.179001 4576.279785 239.179398 2626.669922 243.171692 2101.23999 281.228668 2517.189941 283.210541 3208.300049 283.24173 42810.859375 286.180237 7131.419922 288.196411 4333.100098 300.194061 12255.929688 301.252747 4157.399902 302.21167 2567.790039 307.240295 10732.490234 314.211029 5756.379883 325.252655 18238.839844 326.207489 2579.129883 340.22818 3769.120117 343.809967 2213.23999 389.672058 2165.399902 409.543823 2103.310059 462.336456 154084.984375 480.346954 203697.984375 498.357758 147014.875 END IONS BEGIN IONS TITLE=CCMSLIB00016281770 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281770 SCANS=5493 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281772 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281772 SCANS=5494 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281775 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_225.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281775 SCANS=5495 51.02182 1835.329956 51.023911 4524.879883 70.497589 2096.76001 76.955254 2823.419922 77.035477 3910.300049 77.039673 11069.410156 79.054764 15578.620117 91.05455 20545.369141 93.070427 31766.699219 95.049744 14630.070312 103.054619 213900.546875 105.044838 4196.72998 107.049553 57722.46875 110.07209 2052.050049 119.073318 4193.240234 120.081001 4907712.5 121.06517 6471.759766 131.049164 152521.625 139.008255 2430.01001 148.075134 3271.199951 149.059708 133600.578125 166.086212 2687486.25 167.069275 2374.540039 222.208237 2073.929932 322.608887 2727.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016281777 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_225.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281777 SCANS=5496 50.49802 1087.849976 69.070663 9657.679688 69.837357 1274.829956 73.103142 1170.630005 84.045013 5346.890137 84.960617 1395.579956 86.097054 327720.78125 98.54364 1287.780029 108.870537 1341.180054 112.039452 4643.899902 129.353561 1508.910034 130.049591 1745.280029 132.102005 356731.40625 136.005051 1312.790039 140.034164 14604.230469 158.044632 22014.839844 175.790085 1437.420044 218.09166 1619.900024 302.870331 1577.25 END IONS BEGIN IONS TITLE=CCMSLIB00016281779 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_225.mzML:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281779 SCANS=5497 54.471111 1071.660034 55.018711 3631.01001 84.959976 2339.560059 87.044724 17872.830078 94.06588 1976.849976 100.311348 1275.469971 101.023331 2469.47998 103.054382 1305.900024 106.06543 2628.780029 115.039307 11671.980469 115.075653 11140.459961 118.065483 2491.25 120.044693 29310.839844 121.064919 4168.47998 130.055511 2548.820068 130.065262 50331.539062 133.048752 3529.550049 138.091492 3341.830078 143.070389 75774.773438 144.044479 3043.810059 144.080856 30971.640625 146.059525 2039.569946 148.075729 122078.8125 154.06517 2389.080078 158.060028 64440.859375 162.091309 89683.5625 172.075607 54913.160156 172.090378 2711.840088 176.070404 2582.97998 190.086273 105611.398438 200.070633 64327.640625 202.635193 1579.400024 218.081146 180263.609375 234.960983 2966.620117 236.128418 9305.599609 236.164749 4141.629883 240.231094 2176.120117 246.113235 8168.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016281781 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_225.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281781 SCANS=5498 54.014702 1255.26001 55.018471 1524.040039 56.790668 1187.73999 58.995659 2530.840088 69.827919 1245.290039 71.990784 2813.550049 73.028954 5039.859863 74.00666 87860.65625 74.024406 10419.349609 74.028 1874.849976 76.022209 6217.390137 86.092117 2233.870117 86.097069 26888.560547 88.039917 3034.719971 90.055077 2338.080078 91.054901 13206.790039 92.016998 45934.859375 92.546692 3874.189941 95.049568 7921.470215 96.265388 1602.329956 102.001427 2362.899902 105.001129 1913.530029 105.978333 16054.30957 114.018578 4299.209961 116.070877 2227.820068 117.995987 12538.599609 119.049294 27411.810547 120.011589 148595.90625 120.995491 8558.219727 121.064827 1999.780029 122.027168 27467.650391 123.044151 49936.46875 131.993683 23992.650391 132.029083 2902.550049 132.102051 24531.419922 133.9729 4553.040039 136.006271 13803.150391 136.075638 128692.070312 136.973083 2547.939941 139.893906 2032.380005 142.049911 4328.279785 143.974762 3794.870117 144.013138 8831.0 144.997864 4494.080078 145.019135 7025.680176 145.990524 6617.410156 146.02713 12900.330078 147.044113 17159.140625 148.00621 5634.549805 148.042618 60338.230469 151.983902 10355.730469 153.998886 7931.950195 159.952225 11433.0 160.060211 6978.890137 164.001053 117524.671875 164.037521 18190.5 165.054596 119331.4375 167.16153 1602.290039 176.037476 5885.970215 177.962997 20621.640625 177.998962 87446.773438 182.081131 106728.1875 190.016556 3573.149902 192.032379 320215.1875 194.04808 74048.359375 195.026337 8042.200195 205.993988 20965.400391 214.090851 1755.73999 224.005051 11945.009766 237.747086 1701.959961 240.232117 3388.860107 249.983368 2434.689941 250.02092 7759.419922 267.010345 21744.669922 267.046509 29681.230469 268.264038 5104.540039 283.664185 1841.430054 313.051819 24347.529297 313.32193 5757.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016281783 PEPMASS=558.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_D-methionine_L-lysine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](CCSC)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C29H55N3O5S/c1-3-4-5-12-17-24(33)18-13-10-8-6-7-9-11-14-20-27(34)32-26(21-23-38-2)28(35)31-22-16-15-19-25(30)29(36)37/h10,13,24-26,33H,3-9,11-12,14-23,30H2,1-2H3,(H,31,35)(H,32,34)(H,36,37)/b13-10-/t24-,25+,26-/m1/s1 INCHIAUX=JOHQERWOPWKCCC-KZZNYPLXSA-N PUBMED=AP_225.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281783 SCANS=5499 72.318787 2243.330078 80.212677 1640.02002 81.070396 4816.959961 90.66584 1606.449951 92.547928 2657.360107 94.65036 2691.090088 95.086014 3382.77002 105.070862 4277.259766 107.086037 4183.649902 109.101181 2156.439941 119.086227 3195.629883 120.079674 2126.149902 121.065033 26038.25 121.101181 4718.819824 131.085205 3334.649902 133.101318 4410.549805 135.116974 5822.259766 138.091263 7324.910156 145.100983 5522.060059 147.116455 4470.790039 149.132324 2887.090088 159.116837 8671.480469 161.132263 5577.290039 173.132126 2951.030029 175.14798 7016.899902 182.080719 3433.219971 185.132111 2251.939941 199.146866 2149.51001 201.163498 4448.540039 215.178253 4031.0 227.178391 2345.850098 283.242767 11532.530273 301.7854 1995.589966 307.24234 2339.689941 325.252502 13500.55957 342.278656 24622.240234 360.289429 146356.0 404.968018 2071.51001 485.778046 2237.590088 558.392578 4172.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016281785 PEPMASS=584.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-isoleucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H57N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32(39)38-33(27(3)5-2)34(40)37-31(35(41)42)25-28-26-36-30-23-21-20-22-29(28)30/h20-23,26-27,31,33,36H,4-19,24-25H2,1-3H3,(H,37,40)(H,38,39)(H,41,42)/t27-,31-,33-/m0/s1 INCHIAUX=UDUUXTPOVXEHHT-NKLKELLJSA-N PUBMED=AP_225.mzML:scan:2860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281785 SCANS=5500 58.9352 1893.060059 92.546661 3788.590088 95.060913 18657.960938 104.664497 1931.199951 112.08725 22730.419922 133.94516 1883.829956 136.61499 2059.850098 141.479355 1925.280029 195.747925 2179.52002 277.11496 2144.600098 277.396973 1990.910034 282.162598 1930.98999 326.156433 2598.75 339.415588 2204.76001 367.535583 2545.870117 376.908508 2117.090088 450.346832 9158.820312 468.358337 19417.259766 543.356079 35674.308594 584.330994 28386.910156 584.440002 42157.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016281787 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_225.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281787 SCANS=5501 63.01989 2347.590088 65.039284 4442.149902 67.779419 2635.639893 71.049782 9530.610352 89.038902 19493.560547 92.049744 3794.429932 95.049408 5969.669922 95.060867 27725.550781 96.064056 6675.430176 98.06041 22932.990234 99.044563 93879.03125 105.42926 3209.189941 107.487587 3260.689941 112.087402 20788.550781 113.090553 3282.909912 114.729797 3508.820068 116.049683 33712.441406 116.071007 55647.359375 118.065323 31007.050781 131.036407 4795.75 132.044693 4945.52002 134.060486 20077.800781 144.044434 402129.1875 149.046921 8598.389648 162.054825 64803.800781 166.122543 9194.469727 188.034195 1780624.75 216.065475 1321622.125 234.075943 318395.6875 273.97464 4051.97998 289.153381 3369.090088 299.42038 3753.550049 314.22879 3896.580078 340.699066 3382.800049 349.160187 3984.659912 349.246735 67348.15625 349.287506 11550.290039 349.317291 27990.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016281790 PEPMASS=543.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C33H54N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(36)35-31(27(3)5-2)32(37)34-29(33(38)39)26-28-23-20-19-21-24-28/h12-13,19-21,23-24,27,29,31H,4-11,14-18,22,25-26H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/b13-12-/t27-,29+,31-/m1/s1 INCHIAUX=WHGKRCVONWBDHJ-GFKPKYENSA-N PUBMED=AP_225.mzML:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281790 SCANS=5502 55.713821 2076.590088 57.464741 1512.619995 67.054649 1837.839966 68.325951 1771.050049 69.939842 1881.089966 73.287468 1763.689941 77.657158 1818.73999 79.054604 2947.48999 81.07045 8692.25 91.054817 6660.660156 92.547218 3228.169922 93.070396 14068.349609 95.086067 11876.269531 96.705971 1762.150024 103.054619 3413.840088 105.070267 8613.799805 107.085876 9639.139648 109.101608 5214.609863 117.070877 2236.719971 119.086014 8268.990234 121.065041 262074.765625 121.101486 15362.530273 123.117142 4653.140137 131.085724 5503.580078 133.101303 10798.290039 135.116989 16683.380859 138.0914 115849.109375 145.101105 10133.959961 147.116409 13791.299805 149.132507 7999.169922 151.54155 2118.719971 157.101105 4305.080078 159.116974 17113.519531 161.132187 17943.619141 163.111984 4140.02002 163.148178 4961.009766 164.07048 4127.830078 169.100754 2816.25 171.117096 3370.48999 173.132233 12429.459961 175.148239 16893.830078 183.116135 2627.350098 185.132828 5975.72998 187.148087 7120.22998 189.163818 8573.150391 197.133408 3880.360107 199.130173 1990.339966 199.147186 10771.290039 201.163773 20567.699219 213.163773 5643.970215 215.179611 10830.990234 217.195343 2681.899902 225.163193 4272.839844 227.179001 4576.279785 239.179398 2626.669922 243.171692 2101.23999 281.228668 2517.189941 283.210541 3208.300049 283.24173 42810.859375 286.180237 7131.419922 288.196411 4333.100098 300.194061 12255.929688 301.252747 4157.399902 302.21167 2567.790039 307.240295 10732.490234 314.211029 5756.379883 325.252655 18238.839844 326.207489 2579.129883 340.22818 3769.120117 343.809967 2213.23999 389.672058 2165.399902 409.543823 2103.310059 462.336456 154084.984375 480.346954 203697.984375 498.357758 147014.875 END IONS BEGIN IONS TITLE=CCMSLIB00016281792 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_225.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281792 SCANS=5503 51.26717 1165.109985 54.00843 1373.310059 57.11224 1389.97998 61.25766 1367.51001 63.023769 1454.719971 74.060829 1794.02002 84.081383 10784.950195 84.312057 1565.099976 84.670998 1537.290039 91.05481 80581.546875 95.049629 35760.5 98.956146 2179.649902 99.755203 1521.699951 103.054497 5033.970215 107.049767 6634.029785 109.065063 4717.180176 116.966537 11626.830078 118.06517 3669.5 119.049423 182637.375 121.065117 8872.830078 123.044273 280897.25 129.139038 1774.109985 136.07576 797515.0 137.059708 3386.909912 137.989319 2222.149902 139.982239 3163.629883 141.997482 3901.97998 144.065506 8750.530273 144.079163 2075.47998 147.044067 132415.109375 147.095901 1833.75 153.997681 3815.77002 165.054672 639908.125 169.992416 2298.47998 172.008301 141370.015625 173.98735 3300.790039 178.356644 1735.530029 181.992828 3084.090088 182.081223 458266.8125 186.023834 4193.160156 186.995987 3428.439941 197.042099 1679.790039 198.289566 1924.150024 200.003235 134927.703125 223.019897 2880.669922 227.051071 3951.600098 237.123291 28791.310547 255.044601 6654.52002 255.133591 10334.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016281794 PEPMASS=358.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H19N3O5/c1-2-5-16(23)20-15(10-22)17(24)21-14(18(25)26)8-11-9-19-13-7-4-3-6-12(11)13/h3-4,6-7,9,14-15,19,22H,8,10H2,1H3,(H,20,23)(H,21,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=BKMDCROPFRSRRV-LSDHHAIUSA-N PUBMED=AP_225.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281794 SCANS=5504 70.615379 1265.0 72.858467 1421.76001 74.006477 4746.700195 84.045128 2235.719971 85.002136 1477.939941 89.575798 1645.660034 92.547363 1845.410034 92.69442 1409.47998 98.060371 2002.109985 114.055161 4204.140137 120.011749 9327.219727 122.027443 2509.27002 124.039513 12386.509766 130.049835 3118.370117 131.993576 2161.580078 140.034302 3482.840088 142.049911 5740.009766 145.990814 1786.97998 148.042892 4761.910156 151.983032 1402.079956 158.060043 4377.310059 158.132843 1395.050049 159.067764 1848.050049 160.075394 15649.030273 164.001373 6127.689941 170.059921 4171.080078 172.076111 2204.159912 177.10463 1647.969971 177.999161 6157.120117 181.738419 1574.380005 182.04454 2142.22998 192.032501 16612.369141 194.047012 3561.679932 198.054642 3154.429932 200.07106 3429.530029 207.346924 1494.390015 210.054779 3768.449951 226.050858 2656.929932 235.084747 2328.23999 249.101212 2698.419922 250.087067 1851.22998 251.116104 1875.050049 253.098083 2106.72998 263.082062 2944.310059 267.009338 2726.580078 267.046295 6326.330078 267.112335 1866.469971 277.096985 7485.419922 279.113525 3581.709961 294.075806 1863.550049 295.108185 6470.529785 305.092072 7734.509766 313.050751 11185.349609 323.101959 6213.890137 329.115021 2465.899902 335.719879 1991.310059 336.66922 1754.819946 341.113068 143686.4375 358.139252 34022.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016281796 PEPMASS=464.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-lysine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C26H45N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(30)28-21-18-17-19-23(27)26(33)29-22-25(31)32/h6-7,9-10,12-13,23H,2-5,8,11,14-22,27H2,1H3,(H,28,30)(H,29,33)(H,31,32)/b7-6-,10-9-,13-12-/t23-/m0/s1 INCHIAUX=QCXCLXAZKYOYLU-UHMZJXMFSA-N PUBMED=AP_225.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281796 SCANS=5505 68.050201 11333.169922 72.081429 3053.290039 81.070427 4203.810059 83.060944 13328.169922 89.812027 3477.590088 93.070419 5388.430176 95.060944 266696.46875 95.08596 5124.879883 109.076317 6484.310059 111.091927 6009.040039 112.08728 135177.953125 121.064911 23769.669922 123.09185 118390.226562 126.104767 3737.98999 127.050743 5085.600098 136.313416 3356.120117 138.091614 8542.669922 139.050354 14787.94043 140.118179 37258.699219 141.065948 17776.669922 153.065521 27556.599609 155.081284 12221.929688 156.07692 21112.650391 167.081482 115379.382812 170.092499 36494.019531 184.108047 165703.8125 292.907776 3309.26001 318.237671 4804.060059 374.316681 70385.101562 400.319305 7518.890137 401.324707 6523.02002 402.343903 9831.469727 404.347839 6174.330078 428.326935 8957.820312 446.337494 369353.8125 464.277191 8380.360352 464.345428 34012.859375 464.38974 18023.710938 464.450043 17984.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016281799 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_225.mzML:scan:3507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281799 SCANS=5506 51.869839 1850.099976 55.35762 1911.569946 56.25668 1956.51001 57.159409 2121.850098 69.070442 2226.639893 72.045067 5508.52002 72.595016 2345.780029 74.097092 8930.389648 74.528397 2058.560059 78.05455 1926.76001 81.070297 3015.550049 87.499603 2203.399902 88.112244 2198.590088 90.22847 1824.0 95.085899 2221.959961 98.215874 2305.209961 100.076218 21056.140625 116.9795 1892.569946 142.123001 2727.399902 143.615143 2098.830078 156.138504 4130.080078 170.152969 2251.5 242.24765 4116.850098 249.154709 2407.689941 336.325775 106704.273438 350.341553 8338.889648 401.444611 2288.399902 402.688904 2409.25 438.46344 5228.97998 473.041656 2612.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016281801 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281801 SCANS=5507 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281803 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281803 SCANS=5508 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281805 PEPMASS=358.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H19N3O5/c1-2-5-16(23)20-15(10-22)17(24)21-14(18(25)26)8-11-9-19-13-7-4-3-6-12(11)13/h3-4,6-7,9,14-15,19,22H,8,10H2,1H3,(H,20,23)(H,21,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=BKMDCROPFRSRRV-GJZGRUSLSA-N PUBMED=AP_225.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281805 SCANS=5509 70.615379 1265.0 72.858467 1421.76001 74.006477 4746.700195 84.045128 2235.719971 85.002136 1477.939941 89.575798 1645.660034 92.547363 1845.410034 92.69442 1409.47998 98.060371 2002.109985 114.055161 4204.140137 120.011749 9327.219727 122.027443 2509.27002 124.039513 12386.509766 130.049835 3118.370117 131.993576 2161.580078 140.034302 3482.840088 142.049911 5740.009766 145.990814 1786.97998 148.042892 4761.910156 151.983032 1402.079956 158.060043 4377.310059 158.132843 1395.050049 159.067764 1848.050049 160.075394 15649.030273 164.001373 6127.689941 170.059921 4171.080078 172.076111 2204.159912 177.10463 1647.969971 177.999161 6157.120117 181.738419 1574.380005 182.04454 2142.22998 192.032501 16612.369141 194.047012 3561.679932 198.054642 3154.429932 200.07106 3429.530029 207.346924 1494.390015 210.054779 3768.449951 226.050858 2656.929932 235.084747 2328.23999 249.101212 2698.419922 250.087067 1851.22998 251.116104 1875.050049 253.098083 2106.72998 263.082062 2944.310059 267.009338 2726.580078 267.046295 6326.330078 267.112335 1866.469971 277.096985 7485.419922 279.113525 3581.709961 294.075806 1863.550049 295.108185 6470.529785 305.092072 7734.509766 313.050751 11185.349609 323.101959 6213.890137 329.115021 2465.899902 335.719879 1991.310059 336.66922 1754.819946 341.113068 143686.4375 358.139252 34022.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016281807 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281807 SCANS=5510 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281809 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281809 SCANS=5511 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281812 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_225.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281812 SCANS=5512 58.31926 1235.73999 70.065933 56818.070312 70.069809 2835.219971 71.692833 1138.079956 72.081238 1281.410034 74.024323 2237.01001 87.90416 1308.140015 90.055717 9128.429688 91.058907 1387.52002 112.112587 2317.659912 116.070923 273278.15625 122.027367 5278.290039 142.946213 1329.050049 151.983047 2394.919922 175.117218 1413.290039 256.263458 2058.879883 273.215118 1496.689941 277.729431 1384.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016281814 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281814 SCANS=5513 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281816 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281816 SCANS=5514 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281818 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281818 SCANS=5515 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281820 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281820 SCANS=5516 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281823 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_225.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281823 SCANS=5517 51.231361 1450.430054 51.89362 1463.900024 53.03944 1333.709961 77.03923 1720.72998 78.763557 1908.97998 84.081337 6996.759766 86.096992 11221.839844 91.054733 53846.691406 95.049713 20870.300781 103.05484 2349.719971 107.049431 4630.919922 110.613411 1867.609985 111.140511 1798.76001 111.702873 1783.73999 118.065292 4298.640137 119.04937 114626.1875 121.064957 4361.959961 123.044189 191197.140625 130.086014 1939.810059 132.102097 2260.5 136.075684 585749.125 137.059311 2064.419922 147.043976 84798.851562 147.112885 2411.090088 152.752029 1777.25 158.026001 3645.600098 164.3452 1731.819946 165.054565 535351.4375 172.075516 6489.240234 175.052124 2247.209961 182.0811 528131.625 186.020889 3442.409912 188.036957 3531.699951 191.966812 2405.810059 204.031479 4236.509766 232.026764 2641.879883 259.317932 2163.0 289.12088 10669.94043 299.105011 3800.02002 317.081604 2325.419922 317.115662 27836.439453 346.176147 5446.149902 363.200317 4972.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016281825 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_225.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281825 SCANS=5518 53.395031 1693.280029 71.086327 104082.65625 73.029213 4380.709961 74.006607 11698.099609 74.024399 18924.269531 75.314682 1588.280029 76.022202 3159.5 77.469177 1762.410034 79.158852 1630.949951 82.492249 1653.560059 84.255173 1818.800049 88.039749 3213.689941 92.016953 6932.640137 95.060867 2341.570068 97.065529 3005.419922 99.080887 32091.789062 102.985191 7899.02002 105.000664 3784.52002 112.145599 1887.420044 116.107391 2363.850098 120.011612 56822.761719 120.995659 82464.5 122.027267 89580.101562 124.112221 21371.279297 131.993469 4115.120117 136.97258 7526.209961 137.537308 2028.329956 140.106659 3322.459961 151.983505 123671.882812 153.987625 3699.090088 153.99913 37286.378906 168.102097 28741.849609 172.079041 29971.330078 177.998734 19461.839844 186.112228 15419.740234 195.025772 21478.130859 218.084488 697726.25 220.100067 71003.546875 223.021835 3047.0 224.106186 4447.720215 241.030975 212372.4375 251.436234 1901.349976 293.097717 11409.910156 313.411926 1883.589966 339.108154 32541.75 339.178467 13894.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016281827 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281827 SCANS=5519 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281829 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281829 SCANS=5520 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281831 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_225.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281831 SCANS=5521 51.064171 1110.930054 51.528629 1119.48999 55.055149 1528.150024 55.75613 1222.560059 56.050152 4067.929932 56.968029 1159.849976 58.06588 2683.350098 69.034027 1317.619995 69.070534 1568.859985 70.062393 2202.969971 70.06591 34492.558594 72.081528 8862.320312 74.024368 16557.369141 79.590378 1362.25 81.070427 1951.130005 82.065872 1565.630005 84.044853 1535.719971 84.081337 11785.75 96.045158 2109.879883 96.081131 3024.699951 98.060593 8729.349609 98.096947 15911.75 100.11245 4792.720215 102.055397 35413.839844 103.526466 1416.209961 108.081177 3189.879883 110.096786 69538.382812 114.055603 11267.209961 116.07093 70631.398438 116.479347 1447.26001 124.075729 3027.879883 128.07077 14360.610352 129.065918 2217.719971 130.086136 2348.25 136.07576 2892.080078 138.127426 2093.72998 142.086319 114908.929688 144.101929 131812.265625 146.044846 5209.669922 153.102158 58221.0 154.086197 12430.919922 170.15361 3635.280029 174.075882 5441.149902 179.081421 25344.660156 181.133224 10270.740234 182.117599 34627.070312 185.651016 1423.530029 197.092072 6725.089844 197.128525 1365.01001 199.143997 22585.259766 202.10704 4455.609863 206.682617 1853.170044 216.485535 1639.560059 225.123276 102015.09375 225.148056 7366.27002 227.176193 4066.409912 240.232086 3941.48999 271.16507 209058.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016281833 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_225.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281833 SCANS=5522 53.16494 1204.609985 59.002251 1146.640015 62.7808 1203.599976 62.982941 1269.030029 67.462517 1098.050049 70.065872 7482.410156 72.081421 2121.77002 73.733078 1312.349976 74.024246 4769.810059 84.081543 3262.449951 86.097183 8308.55957 86.255219 1423.380005 94.315033 1205.599976 98.06044 1979.640015 98.09684 3177.810059 102.055344 9268.299805 102.061043 1508.599976 110.096817 18092.730469 114.055313 3997.699951 116.070847 16846.570312 128.070572 2932.199951 128.107239 10357.950195 130.086182 1741.119995 132.102097 1322.430054 142.086334 29279.179688 144.091248 2503.070068 144.101898 29721.669922 145.13356 24501.0 146.044083 1662.680054 153.102264 13223.330078 153.604187 1263.26001 154.085587 3150.790039 157.673035 1356.339966 170.153625 5586.899902 179.081299 5218.319824 181.133972 4292.660156 182.117584 9141.620117 197.091949 1374.98999 199.144241 5079.290039 212.199844 1673.040039 225.12323 25306.900391 229.226166 1527.579956 240.231949 4012.709961 257.345703 1343.660034 271.165131 48967.871094 271.237549 7688.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016281836 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(16-14(20)10(2)18)13(19)17-12(15(21)22)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=LDTIEVRZKOJJSJ-CABZTGNLSA-N PUBMED=AP_225.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281836 SCANS=5523 55.68718 1222.530029 57.566559 1401.719971 67.693993 1331.030029 69.586327 1268.459961 70.088463 1573.420044 77.541832 1539.459961 103.25943 1458.099976 104.654961 1661.599976 125.231239 1323.400024 129.069794 3222.26001 130.065292 15866.69043 138.44986 1437.300049 142.065002 3743.790039 142.442154 1397.369995 144.080948 11607.540039 148.502106 1379.130005 150.703415 1613.689941 154.065323 6587.310059 156.044388 3156.050049 156.080902 3264.02002 158.060043 60907.878906 158.096588 5035.0 162.054733 3826.949951 170.060074 25021.660156 172.075623 50769.28125 174.055023 52730.109375 186.091553 16020.120117 198.055206 9691.75 200.070618 70094.273438 200.106628 8150.319824 216.065964 3507.199951 218.082199 1880.98999 226.050064 1818.310059 228.101334 6873.330078 230.081497 3788.439941 237.778046 1362.430054 244.059998 6819.410156 262.069916 2857.530029 272.091553 47378.390625 290.101349 12707.860352 307.235352 2756.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281838 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_225.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281838 SCANS=5524 58.31926 1235.73999 70.065933 56818.070312 70.069809 2835.219971 71.692833 1138.079956 72.081238 1281.410034 74.024323 2237.01001 87.90416 1308.140015 90.055717 9128.429688 91.058907 1387.52002 112.112587 2317.659912 116.070923 273278.15625 122.027367 5278.290039 142.946213 1329.050049 151.983047 2394.919922 175.117218 1413.290039 256.263458 2058.879883 273.215118 1496.689941 277.729431 1384.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016281840 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)16-9-14(20)17-12(15(21)22)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t12-/m0/s1 INCHIAUX=BJPVQCLXAVQFKE-LBPRGKRZSA-N PUBMED=AP_225.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281840 SCANS=5525 92.553467 1436.670044 98.755333 1502.469971 104.071617 1614.319946 123.792412 1495.400024 130.06517 3327.189941 130.782684 1482.339966 139.547241 1333.160034 140.599609 1399.920044 144.080704 4378.669922 148.204315 1297.420044 158.059982 20809.199219 172.075668 21069.019531 174.055054 6836.040039 182.081528 1509.319946 200.070541 27197.279297 200.106537 1564.920044 262.070343 4691.560059 277.031555 1525.469971 284.055359 2305.449951 290.102814 1302.119995 308.112793 5231.279785 315.981415 1699.109985 336.223083 1448.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016281842 PEPMASS=401.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-histidine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-13(25)7-8-18(26)23-16(9-14-5-3-2-4-6-14)19(27)24-17(20(28)29)10-15-11-21-12-22-15/h2-6,11-12,16-17H,7-10H2,1H3,(H,21,22)(H,23,26)(H,24,27)(H,28,29)/t16-,17-/m0/s1 INCHIAUX=FAURTGVFZZYLRK-IRXDYDNUSA-N PUBMED=AP_225.mzML:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281842 SCANS=5526 67.278267 1359.650024 72.479431 1508.75 81.587448 1507.140015 95.060867 17973.109375 112.087021 4406.330078 120.044777 3522.02002 123.091797 9254.589844 130.065109 5829.580078 140.581039 1775.130005 144.080505 2248.100098 148.075974 15931.330078 158.059891 9167.610352 162.091232 6696.950195 167.081543 7084.959961 172.075897 4913.689941 184.107605 10568.650391 190.086655 7897.060059 199.086594 18020.560547 200.071289 3677.080078 208.107727 4541.029785 234.127396 2058.429932 280.129517 1769.660034 283.153687 1719.73999 293.139099 3712.879883 314.378387 1533.660034 324.323547 1530.26001 355.1745 1785.349976 365.160278 7349.549805 373.18988 3063.77002 401.179352 6808.169922 414.356781 1835.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016281844 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_225.mzML:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281844 SCANS=5527 54.471111 1071.660034 55.018711 3631.01001 84.959976 2339.560059 87.044724 17872.830078 94.06588 1976.849976 100.311348 1275.469971 101.023331 2469.47998 103.054382 1305.900024 106.06543 2628.780029 115.039307 11671.980469 115.075653 11140.459961 118.065483 2491.25 120.044693 29310.839844 121.064919 4168.47998 130.055511 2548.820068 130.065262 50331.539062 133.048752 3529.550049 138.091492 3341.830078 143.070389 75774.773438 144.044479 3043.810059 144.080856 30971.640625 146.059525 2039.569946 148.075729 122078.8125 154.06517 2389.080078 158.060028 64440.859375 162.091309 89683.5625 172.075607 54913.160156 172.090378 2711.840088 176.070404 2582.97998 190.086273 105611.398438 200.070633 64327.640625 202.635193 1579.400024 218.081146 180263.609375 234.960983 2966.620117 236.128418 9305.599609 236.164749 4141.629883 240.231094 2176.120117 246.113235 8168.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016281847 PEPMASS=362.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)C(=N)N INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)19(14(16)17)5-3-4-9(15)12(21)18-10(7-24)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H3,16,17)(H,18,21)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=MYLAZJTZORNNLQ-UWVGGRQHSA-N PUBMED=AP_225.mzML:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281847 SCANS=5528 50.875702 1126.400024 55.589939 1344.160034 58.959431 1213.660034 63.79454 1296.550049 69.034248 12272.429688 86.81916 1523.969971 87.044777 1765.709961 97.71212 1450.01001 98.060631 11501.450195 102.055634 1457.219971 105.001167 1336.560059 113.070992 2017.23999 122.914337 1851.680054 130.065491 10675.129883 130.086655 2443.570068 132.080582 3208.179932 135.925522 1556.98999 138.435059 1477.880005 144.080521 6434.189941 150.373688 1494.300049 155.070374 7685.580078 155.117706 2204.98999 158.096481 5886.410156 160.075592 90643.90625 168.080841 11012.990234 177.102936 7820.740234 186.091248 87846.421875 193.484161 1598.650024 198.123795 5511.620117 224.102814 5277.930176 229.917419 1655.900024 232.074554 2325.01001 242.112366 3856.469971 250.083435 1855.630005 270.144684 17054.210938 353.498291 1693.380005 362.185852 2059.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016281849 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_225.mzML:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281849 SCANS=5529 53.039558 1465.109985 55.998878 1673.780029 63.01511 1460.540039 77.039146 1638.930054 86.097008 5474.310059 91.05481 22264.060547 93.070473 55768.421875 95.049744 9131.480469 103.054588 29488.599609 105.045036 1914.170044 118.065727 1555.130005 119.04985 3468.909912 121.065033 781837.5 135.044006 1849.400024 135.728729 1631.77002 146.060211 12914.75 147.044342 3350.100098 149.096115 39844.078125 149.108002 2460.409912 163.062347 2271.27002 164.070496 322469.0 165.054504 15792.200195 184.16925 5111.819824 192.085205 3259.75 192.101761 32710.880859 193.085968 83126.4375 198.182968 3768.689941 201.195969 8663.009766 208.060394 57002.460938 226.070587 2128.600098 236.091568 550647.1875 248.359131 1649.810059 254.101746 5934.419922 260.563141 1638.719971 260.601562 1644.089966 267.705078 1999.060059 282.133148 10516.910156 299.268951 4889.359863 320.208069 2162.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016281851 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_225.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281851 SCANS=5530 50.467899 1283.790039 53.996929 1294.939941 56.047619 3229.02002 56.050381 64260.980469 59.03484 1415.869995 61.011478 44898.878906 66.712646 1338.910034 72.677193 1572.900024 74.024292 5824.399902 74.060852 11579.950195 79.459122 1700.459961 84.044937 6766.069824 84.081451 2524.199951 85.029221 2687.290039 86.097183 2616.590088 87.026894 16259.150391 88.03479 1537.709961 89.042343 1813.5 102.055367 61403.699219 104.05323 337341.9375 105.0373 1988.329956 111.342972 1649.22998 112.112198 2845.98999 133.031784 397518.6875 134.428711 1523.359985 136.087128 2975.050049 138.102737 4867.189941 140.034012 5184.649902 145.671844 1700.920044 150.058289 809646.375 152.070831 2474.51001 152.101669 15998.360352 155.106232 1785.630005 158.0448 9070.719727 168.05899 16816.199219 186.069107 10885.769531 307.089844 1711.540039 307.161652 2384.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281853 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_225.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281853 SCANS=5531 50.49802 1087.849976 69.070663 9657.679688 69.837357 1274.829956 73.103142 1170.630005 84.045013 5346.890137 84.960617 1395.579956 86.097054 327720.78125 98.54364 1287.780029 108.870537 1341.180054 112.039452 4643.899902 129.353561 1508.910034 130.049591 1745.280029 132.102005 356731.40625 136.005051 1312.790039 140.034164 14604.230469 158.044632 22014.839844 175.790085 1437.420044 218.09166 1619.900024 302.870331 1577.25 END IONS BEGIN IONS TITLE=CCMSLIB00016281855 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(6-4-5-9-18)19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LMVNBPXNSSWKRI-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281855 SCANS=5532 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016281857 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-10(2)8-13(20)17-12(9-19)14(21)18-11(15(22)23)6-4-5-7-16/h10-12,19H,3-9,16H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t10?,11-,12-/m0/s1 INCHIAUX=YQZRXZNACXKKKY-RAMGSTBQSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281857 SCANS=5533 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016281859 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=ACCDHZNADDAQNK-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281859 SCANS=5534 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281861 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-asparagine_glycine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)27-22(29)18-20(25)24(32)26-19-23(30)31/h20H,2-19,25H2,1H3,(H,26,32)(H,30,31)(H,27,28,29)/t20-/m0/s1 INCHIAUX=HZLGSSQODURDSS-FQEVSTJZSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281861 SCANS=5535 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016281863 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281863 SCANS=5536 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016281865 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281865 SCANS=5537 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281868 PEPMASS=523.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-isoleucine_L-methionine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H50N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)31-27(24(3)6-2)28(33)30-25(29(34)35)22-23-36-4/h10-11,13-14,16-17,24-25,27H,5-9,12,15,18-23H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/b11-10-,14-13-,17-16-/t24-,25-,27-/m0/s1 INCHIAUX=ZMROMEPLHUBFSI-IYLOLEKCSA-N PUBMED=AP_214.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281868 SCANS=5538 55.437431 1455.969971 56.424011 1455.560059 56.45586 1457.22998 57.419029 1442.140015 57.818459 1470.689941 65.168732 1957.790039 67.257248 1532.930054 81.070831 1943.680054 93.070534 2886.360107 95.085968 2270.439941 100.67057 1957.01001 105.070351 2650.810059 119.086166 3945.050049 121.101822 1875.280029 133.102036 3809.590088 145.102173 2707.040039 147.116852 2828.790039 149.132568 8649.780273 159.116653 2572.530029 160.075714 51043.730469 173.133606 2688.620117 175.148453 8732.320312 177.10289 13160.219727 187.148804 3432.629883 201.163727 4383.379883 202.563431 2137.22998 213.165161 2452.5 215.181122 3541.310059 227.178085 2591.23999 239.867477 1958.73999 255.212021 2603.290039 283.241791 22080.179688 301.253601 2985.159912 341.440582 2013.579956 487.3302 10775.219727 505.341736 11267.950195 506.326263 2424.76001 523.356384 4882.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016281870 PEPMASS=540.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-isoleucine_L-methionine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H50N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)31-27(24(3)6-2)28(33)30-25(29(34)35)22-23-36-4/h10-11,13-14,16-17,24-25,27H,5-9,12,15,18-23H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/b11-10-,14-13-,17-16-/t24-,25-,27-/m0/s1 INCHIAUX=ZMROMEPLHUBFSI-IYLOLEKCSA-N PUBMED=AP_214.mzML:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281870 SCANS=5539 92.546677 3444.189941 95.061096 23778.060547 106.795807 1620.0 107.086441 2347.850098 109.102676 1608.859985 112.087349 32250.150391 121.101624 2419.320068 129.997314 2328.26001 131.085922 2091.77002 133.101395 2240.419922 145.101944 2611.879883 149.132782 2130.610107 175.149139 3582.590088 201.163773 3250.939941 283.242188 7054.819824 422.318024 5220.549805 440.326965 17337.009766 522.368896 5950.540039 540.379944 57344.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016281872 PEPMASS=317.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H20N2O4/c1-2-3-5-10-15(20)18-12-16(21)19-14(17(22)23)11-13-8-6-4-7-9-13/h1,4,6-9,14H,3,5,10-12H2,(H,18,20)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=DABMZXSPZNDZMC-AWEZNQCLSA-N PUBMED=AP_214.mzML:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281872 SCANS=5540 56.253429 1371.800049 59.097488 1202.530029 66.160942 1549.290039 72.391121 1380.0 92.013039 1474.5 97.67762 1257.48999 115.054588 3617.909912 115.490883 1351.51001 117.057632 2060.570068 130.830017 1282.329956 131.073349 1523.859985 132.080978 11788.519531 138.044342 1414.689941 140.416458 1356.459961 153.452591 1430.869995 159.067856 7760.600098 160.075699 107295.546875 163.259567 1355.47998 167.867065 1354.359985 182.07637 1294.530029 188.106674 13465.040039 204.066299 3914.159912 204.458847 1163.349976 210.092682 1383.400024 228.102249 2590.52002 232.096848 84727.617188 300.122711 5538.379883 317.149414 13927.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016281874 PEPMASS=523.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-methionine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H50N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32)30-25(21-22-36-4)28(33)31-26(29(34)35)23-24(2)3/h9-10,12-13,15-16,24-26H,5-8,11,14,17-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b10-9-,13-12-,16-15-/t25-,26-/m0/s1 INCHIAUX=YGKNMYWTHLQBLS-LCNKILSKSA-N PUBMED=AP_214.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281874 SCANS=5541 55.437431 1455.969971 56.424011 1455.560059 56.45586 1457.22998 57.419029 1442.140015 57.818459 1470.689941 65.168732 1957.790039 67.257248 1532.930054 81.070831 1943.680054 93.070534 2886.360107 95.085968 2270.439941 100.67057 1957.01001 105.070351 2650.810059 119.086166 3945.050049 121.101822 1875.280029 133.102036 3809.590088 145.102173 2707.040039 147.116852 2828.790039 149.132568 8649.780273 159.116653 2572.530029 160.075714 51043.730469 173.133606 2688.620117 175.148453 8732.320312 177.10289 13160.219727 187.148804 3432.629883 201.163727 4383.379883 202.563431 2137.22998 213.165161 2452.5 215.181122 3541.310059 227.178085 2591.23999 239.867477 1958.73999 255.212021 2603.290039 283.241791 22080.179688 301.253601 2985.159912 341.440582 2013.579956 487.3302 10775.219727 505.341736 11267.950195 506.326263 2424.76001 523.356384 4882.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016281876 PEPMASS=540.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-methionine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H50N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32)30-25(21-22-36-4)28(33)31-26(29(34)35)23-24(2)3/h9-10,12-13,15-16,24-26H,5-8,11,14,17-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b10-9-,13-12-,16-15-/t25-,26-/m0/s1 INCHIAUX=YGKNMYWTHLQBLS-LCNKILSKSA-N PUBMED=AP_214.mzML:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281876 SCANS=5542 92.546677 3444.189941 95.061096 23778.060547 106.795807 1620.0 107.086441 2347.850098 109.102676 1608.859985 112.087349 32250.150391 121.101624 2419.320068 129.997314 2328.26001 131.085922 2091.77002 133.101395 2240.419922 145.101944 2611.879883 149.132782 2130.610107 175.149139 3582.590088 201.163773 3250.939941 283.242188 7054.819824 422.318024 5220.549805 440.326965 17337.009766 522.368896 5950.540039 540.379944 57344.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016281878 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_214.mzML:scan:3547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281878 SCANS=5543 58.126808 1981.290039 59.18079 1706.579956 72.045174 7150.850098 74.097076 8386.280273 95.085999 2727.179932 100.076103 18197.080078 107.341881 1986.939941 139.876709 2169.360107 142.122986 3723.689941 156.137802 2697.320068 336.325958 115839.71875 350.342834 4174.470215 542.640503 2561.419922 655.958252 2428.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016281881 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12-,15-/m0/s1 INCHIAUX=AUYUMQJCRDMSRU-IMBDAFASSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281881 SCANS=5544 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016281883 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_214.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281883 SCANS=5545 70.065933 96415.78125 86.096809 2373.209961 90.055458 4728.419922 91.058868 2215.719971 92.553848 2491.629883 96.392067 1219.689941 101.763977 1205.219971 116.07093 415016.625 122.027184 2984.719971 151.983398 4314.27002 156.98671 1215.959961 172.060455 1989.079956 176.423187 1522.380005 238.594208 1322.839966 250.072968 1536.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016281885 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281885 SCANS=5546 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016281887 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281887 SCANS=5547 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281890 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_214.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281890 SCANS=5548 55.275398 1013.01001 66.167999 1213.959961 67.303787 1208.22998 69.070602 2997.379883 84.044922 3123.389893 86.097092 180269.390625 91.037743 1328.849976 112.039688 2034.369995 112.112572 1415.140015 129.138962 1402.280029 132.102051 213821.0625 140.033997 6379.350098 158.044724 13816.360352 210.228973 1334.339966 219.720901 1476.449951 234.064621 2735.02002 240.485214 1801.869995 271.893036 1342.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016281892 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-10(14(21)22)6-4-5-7-15/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=LCPBPSWPNNXSIW-HJUGMNLHSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281892 SCANS=5549 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281894 PEPMASS=523.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-phenylalanine_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h6-7,9-10,12-13,16-18,21-22,28-29H,2-5,8,11,14-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=GCSHYOKDAFRGKU-KIJFEONQSA-N PUBMED=AP_214.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281894 SCANS=5550 55.437431 1455.969971 56.424011 1455.560059 56.45586 1457.22998 57.419029 1442.140015 57.818459 1470.689941 65.168732 1957.790039 67.257248 1532.930054 81.070831 1943.680054 93.070534 2886.360107 95.085968 2270.439941 100.67057 1957.01001 105.070351 2650.810059 119.086166 3945.050049 121.101822 1875.280029 133.102036 3809.590088 145.102173 2707.040039 147.116852 2828.790039 149.132568 8649.780273 159.116653 2572.530029 160.075714 51043.730469 173.133606 2688.620117 175.148453 8732.320312 177.10289 13160.219727 187.148804 3432.629883 201.163727 4383.379883 202.563431 2137.22998 213.165161 2452.5 215.181122 3541.310059 227.178085 2591.23999 239.867477 1958.73999 255.212021 2603.290039 283.241791 22080.179688 301.253601 2985.159912 341.440582 2013.579956 487.3302 10775.219727 505.341736 11267.950195 506.326263 2424.76001 523.356384 4882.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016281896 PEPMASS=540.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-phenylalanine_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h6-7,9-10,12-13,16-18,21-22,28-29H,2-5,8,11,14-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=GCSHYOKDAFRGKU-KIJFEONQSA-N PUBMED=AP_214.mzML:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281896 SCANS=5551 92.546677 3444.189941 95.061096 23778.060547 106.795807 1620.0 107.086441 2347.850098 109.102676 1608.859985 112.087349 32250.150391 121.101624 2419.320068 129.997314 2328.26001 131.085922 2091.77002 133.101395 2240.419922 145.101944 2611.879883 149.132782 2130.610107 175.149139 3582.590088 201.163773 3250.939941 283.242188 7054.819824 422.318024 5220.549805 440.326965 17337.009766 522.368896 5950.540039 540.379944 57344.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016281898 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)16-10(2)13(20)17-11(14(21)22)5-3-4-8-15/h10-11H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=ADXMQQKAKCMOBJ-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281898 SCANS=5552 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281901 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)19-12(9-10-13(18)21)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=MXDYMVKZHXHHJH-HUBLWGQQSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281901 SCANS=5553 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016281903 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O6/c1-6(12-8(15)4-5-19-3)10(16)13-9(7(2)14)11(17)18/h6-7,9,14H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t6-,7+,9-/m0/s1 INCHIAUX=WNLGMNHUFRHKMJ-OOZYFLPDSA-N PUBMED=AP_214.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281903 SCANS=5554 64.253868 1066.579956 68.684097 1134.170044 70.065941 52311.210938 83.829063 1398.560059 90.055496 3591.550049 91.176483 1208.189941 92.547462 3021.590088 96.04483 1413.47998 98.090813 2595.790039 98.096909 22491.339844 113.071373 17746.279297 114.055328 36260.871094 123.397568 1260.199951 139.049911 3809.899902 141.065598 3623.090088 141.101517 2834.570068 142.086365 271072.375 159.112778 1982.089966 169.09758 3073.929932 185.092377 7298.189941 187.107864 5637.060059 213.086563 3218.959961 231.076416 2024.969971 231.097198 11735.55957 END IONS BEGIN IONS TITLE=CCMSLIB00016281905 PEPMASS=598.515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C34H67N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(39)37-32(29(2)38)33(40)36-30(34(41)42)26-24-25-28-35/h29-30,32,38H,3-28,35H2,1-2H3,(H,36,40)(H,37,39)(H,41,42)/t29-,30+,32+/m1/s1 INCHIAUX=CYPXCRMDEZTQPL-JNGVYSEMSA-N PUBMED=AP_214.mzML:scan:3418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281905 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281905 SCANS=5555 52.443901 1631.469971 56.000641 2097.409912 57.070961 3176.26001 64.289436 1766.119995 69.169746 2046.550049 69.681648 1685.369995 70.901367 1863.890015 71.086479 3375.679932 74.024422 4201.27002 81.070999 2679.5 85.10183 3030.919922 92.555077 3288.929932 95.086403 3748.379883 98.060982 4352.27002 102.055473 23836.449219 109.101707 2852.050049 113.071663 6912.470215 116.07106 3672.929932 130.086472 25609.339844 138.936569 2166.820068 144.080841 63530.5 145.084381 21435.539062 155.118042 11162.929688 161.107605 7686.379883 162.111542 3574.75 198.123749 85852.65625 244.165543 41990.019531 263.600311 1967.75 290.207642 20072.539062 425.35318 4942.060059 426.35614 13954.330078 463.42572 8690.589844 464.382385 2226.360107 506.431213 102690.570312 552.472839 2753.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016281907 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281907 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281907 SCANS=5556 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016281909 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281909 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281909 SCANS=5557 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016281912 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_214.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281912 SCANS=5558 70.065933 96415.78125 86.096809 2373.209961 90.055458 4728.419922 91.058868 2215.719971 92.553848 2491.629883 96.392067 1219.689941 101.763977 1205.219971 116.07093 415016.625 122.027184 2984.719971 151.983398 4314.27002 156.98671 1215.959961 172.060455 1989.079956 176.423187 1522.380005 238.594208 1322.839966 250.072968 1536.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016281914 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281914 SCANS=5559 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016281916 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281916 SCANS=5560 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281918 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)17-11(18)7-6-10(15)13(20)16-9(3)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,20)(H,21,22)(H,17,18,19)/t8?,9-,10-/m0/s1 INCHIAUX=UZDNDWZPBQZCMV-AGROOBSYSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281918 SCANS=5561 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281920 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-2-3-4-8-13(20)18-12(10-19)14(21)17-9-6-5-7-11(16)15(22)23/h11-12,19H,2-10,16H2,1H3,(H,17,21)(H,18,20)(H,22,23)/t11-,12+/m0/s1 INCHIAUX=FQUJUUKKRGQPOP-NWDGAFQWSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281920 SCANS=5562 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016281922 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281922 SCANS=5563 56.014519 1228.650024 56.253521 1087.47998 57.07074 1264.949951 58.675011 1236.699951 65.075073 1298.540039 67.055298 2056.26001 69.070702 12326.429688 70.065941 2059.800049 71.04995 29163.669922 74.024307 1361.449951 82.065742 8259.75 84.081467 5412.709961 85.993553 1474.150024 86.096832 7462.970215 90.055542 7531.459961 90.977287 3560.189941 91.058937 1719.150024 92.554268 2731.060059 98.0606 27492.730469 99.044579 265319.0625 102.055412 7181.669922 103.930939 1489.439941 110.060471 59078.820312 112.07608 44330.0 112.946373 1726.72998 123.03347 1611.170044 129.102417 120127.726562 130.086258 4201.649902 138.12793 3307.629883 158.117477 4695.200195 166.122726 15344.450195 175.144058 17559.109375 181.133362 44990.070312 209.128418 530649.625 227.138931 147357.34375 227.171997 2375.060059 255.169952 30561.630859 262.593079 1690.859985 273.18515 2928.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281924 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-asparagine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-11-15(22)21-16(23)12-14(19)17(24)20-13(2)18(25)26/h13-14H,3-12,19H2,1-2H3,(H,20,24)(H,25,26)(H,21,22,23)/t13-,14-/m0/s1 INCHIAUX=ZWLNPBCDKZNSMX-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281924 SCANS=5564 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016281926 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(20-14(21)10-11(2)3)16(22)19-9-7-6-8-13(18)17(23)24/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-,15-/m0/s1 INCHIAUX=UBAXYPXWSXVRMJ-YDHLFZDLSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281926 SCANS=5565 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016281928 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=ZLFGPDUQVVLHRX-WCABBAIRSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281928 SCANS=5566 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016281930 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_214.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281930 SCANS=5567 56.014519 1228.650024 56.253521 1087.47998 57.07074 1264.949951 58.675011 1236.699951 65.075073 1298.540039 67.055298 2056.26001 69.070702 12326.429688 70.065941 2059.800049 71.04995 29163.669922 74.024307 1361.449951 82.065742 8259.75 84.081467 5412.709961 85.993553 1474.150024 86.096832 7462.970215 90.055542 7531.459961 90.977287 3560.189941 91.058937 1719.150024 92.554268 2731.060059 98.0606 27492.730469 99.044579 265319.0625 102.055412 7181.669922 103.930939 1489.439941 110.060471 59078.820312 112.07608 44330.0 112.946373 1726.72998 123.03347 1611.170044 129.102417 120127.726562 130.086258 4201.649902 138.12793 3307.629883 158.117477 4695.200195 166.122726 15344.450195 175.144058 17559.109375 181.133362 44990.070312 209.128418 530649.625 227.138931 147357.34375 227.171997 2375.060059 255.169952 30561.630859 262.593079 1690.859985 273.18515 2928.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281932 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-valine_L-asparagine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C23H43N3O5/c1-16(2)13-11-9-7-5-6-8-10-12-14-19(27)25-21(17(3)4)22(29)26-20(28)15-18(24)23(30)31/h16-18,21H,5-15,24H2,1-4H3,(H,25,27)(H,30,31)(H,26,28,29)/t18-,21-/m0/s1 INCHIAUX=SBMPERGUSSNAMM-RXVVDRJESA-N PUBMED=AP_214.mzML:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281932 SCANS=5568 55.05518 2284.820068 63.72673 1542.819946 66.044823 1736.839966 66.473869 1647.189941 67.054932 6092.540039 69.070587 6667.830078 72.081703 2819.830078 74.024231 5766.569824 79.054779 5066.140137 80.510094 1382.619995 81.070831 2358.399902 83.08622 4074.070068 83.84095 1402.849976 86.785797 1807.26001 90.414139 1647.0 93.070587 11365.240234 94.790604 1705.5 97.065247 3207.26001 98.060631 7426.399902 102.048943 3198.969971 102.055458 42872.308594 107.086014 9913.099609 109.101883 1869.369995 111.0812 2240.810059 113.071404 18499.009766 116.070877 6170.700195 125.095901 2558.050049 127.087059 4994.680176 130.086517 42050.070312 135.116852 22578.380859 144.08107 4061.889893 144.102112 4618.080078 146.023819 2792.939941 153.127365 2773.72998 155.117889 29002.310547 156.138077 4303.700195 158.800446 1775.219971 178.003845 1970.01001 184.169067 2748.040039 198.123779 150848.125 199.108215 3165.139893 201.159744 2493.389893 210.185257 6075.009766 217.144318 2299.139893 219.871918 1722.589966 227.139313 5988.069824 244.165726 49050.359375 244.188934 1635.719971 290.20755 31733.150391 298.251221 1772.48999 307.237762 11882.870117 350.243835 178840.890625 353.276215 3274.97998 396.285065 14700.0 424.514313 1781.439941 442.128418 2537.360107 442.272797 3786.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016281934 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_214.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281934 SCANS=5569 55.055191 7598.319824 56.175129 1085.420044 57.070808 28744.970703 60.661961 1470.47998 69.615997 1430.23999 81.868309 1437.599976 83.086403 11085.860352 84.9347 2073.540039 98.984596 15066.320312 101.096573 31741.0 106.778633 1553.849976 116.071007 2037.109985 119.971153 1483.47998 122.01799 1573.310059 125.000137 4934.379883 142.122925 3956.389893 143.010406 14877.230469 144.080887 24393.359375 149.023483 2602.219971 198.189987 1675.369995 199.072983 92225.648438 202.086731 1870.920044 225.088684 2202.350098 243.099304 3756.800049 244.453461 1594.709961 285.454407 1611.569946 299.16156 22203.789062 325.491943 1557.130005 361.234985 2186.709961 399.233276 43971.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016281937 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_214.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281937 SCANS=5570 55.055191 7598.319824 56.175129 1085.420044 57.070808 28744.970703 60.661961 1470.47998 69.615997 1430.23999 81.868309 1437.599976 83.086403 11085.860352 84.9347 2073.540039 98.984596 15066.320312 101.096573 31741.0 106.778633 1553.849976 116.071007 2037.109985 119.971153 1483.47998 122.01799 1573.310059 125.000137 4934.379883 142.122925 3956.389893 143.010406 14877.230469 144.080887 24393.359375 149.023483 2602.219971 198.189987 1675.369995 199.072983 92225.648438 202.086731 1870.920044 225.088684 2202.350098 243.099304 3756.800049 244.453461 1594.709961 285.454407 1611.569946 299.16156 22203.789062 325.491943 1557.130005 361.234985 2186.709961 399.233276 43971.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016281939 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_214.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281939 SCANS=5571 54.065109 1063.839966 55.055328 1354.420044 72.082024 1687.349976 75.6614 1293.73999 81.070549 1513.800049 83.049889 11236.80957 100.076263 1545.73999 115.054802 2366.570068 121.100594 1611.630005 128.108307 1317.790039 132.081482 2954.429932 144.081299 1292.890015 159.068405 5019.240234 159.968582 1318.26001 160.075699 48708.289062 188.107559 5040.509766 204.065582 1935.219971 232.096802 64876.960938 242.118225 3362.27002 249.12413 6166.419922 277.218048 2363.75 291.082336 1641.609985 295.228394 1832.420044 314.138885 6638.299805 331.165436 7775.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016281941 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_214.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281941 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281941 SCANS=5572 51.024181 1533.920044 54.245041 1427.099976 64.488907 1414.969971 68.215302 1539.819946 75.840698 1546.52002 79.055061 6712.569824 90.844833 2028.030029 91.054893 7577.140137 92.554062 5205.330078 93.070396 12041.799805 95.049477 3870.97998 103.054741 80902.1875 107.049667 24949.960938 109.266983 1695.910034 112.97998 1896.22998 118.064987 2336.159912 120.081093 1823792.875 131.049301 49034.199219 136.955704 2001.660034 142.568909 2095.159912 149.059814 48122.039062 164.920181 3514.409912 166.086319 1014230.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016281943 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_214.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281943 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281943 SCANS=5573 53.33448 1163.51001 61.432209 1270.390015 67.386391 1462.569946 71.950363 1377.290039 72.902023 1389.75 76.032127 1518.199951 78.314873 1227.02002 88.637466 1368.689941 92.547897 1878.069946 106.497871 1209.170044 118.81427 1382.310059 160.076126 7438.259766 188.068268 81428.921875 209.131866 1457.51001 280.718506 1788.23999 343.299133 1658.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016281945 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-asparagine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-13(21)19-15(11(2)3)16(23)20-14(22)10-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,15-/m0/s1 INCHIAUX=DNAPBWUUBAPRNL-WFASDCNBSA-N PUBMED=AP_214.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281945 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281945 SCANS=5574 51.61454 1262.540039 57.055882 1124.709961 66.678673 1333.790039 68.489754 1427.699951 69.034317 27841.970703 77.782677 1351.189941 80.305527 1269.790039 98.060654 3271.179932 102.055412 3008.97998 103.260933 1360.339966 105.205437 1468.880005 130.086639 2163.800049 139.242004 1610.900024 152.875351 1524.910034 223.143997 18584.5 226.24736 1730.23999 232.132782 1498.72998 266.149811 136703.90625 312.191193 6334.779785 314.218903 1562.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016281948 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-asparagine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-13(21)19-15(11(2)3)16(23)20-14(22)10-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,15-/m0/s1 INCHIAUX=DNAPBWUUBAPRNL-WFASDCNBSA-N PUBMED=AP_214.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281948 SCANS=5575 53.76041 1225.26001 54.301601 1150.900024 63.50288 1326.810059 69.030586 2069.850098 69.03434 40162.238281 69.037903 2654.22998 74.024696 1498.099976 76.809921 1524.640015 92.547882 2603.850098 98.060852 3007.669922 102.055763 6105.100098 113.071564 2385.090088 127.086517 2093.620117 130.086868 6844.149902 155.118134 5198.370117 158.158936 1481.130005 162.789551 1332.469971 188.174164 1451.949951 198.123871 50951.929688 223.144089 11846.629883 244.166367 7494.589844 253.186844 1829.449951 266.149872 139194.21875 269.856171 1973.709961 290.208832 4838.890137 312.192047 14270.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016281950 PEPMASS=323.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)19-11-8-9-13(19)16(21)18-15(17(22)23)12(3)5-2/h1,12-13,15H,5-11H2,2-3H3,(H,18,21)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=NNRCNFGDRSNUSU-YDHLFZDLSA-N PUBMED=AP_214.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281950 SCANS=5576 59.342419 1506.180054 63.531391 1426.420044 68.158638 1254.569946 69.03434 13075.379883 70.178749 1270.160034 77.856247 1271.51001 80.499062 1252.599976 91.054764 1776.030029 93.070267 3434.350098 100.250603 1284.569946 103.054543 2682.530029 104.703049 1359.75 121.065063 70995.679688 122.020432 1388.060059 143.50235 1543.790039 149.095184 3098.830078 186.09169 6225.02002 193.085999 3918.429932 196.664825 1324.48999 206.118057 7587.75 208.134659 1452.939941 234.148987 10811.230469 250.107239 17167.050781 278.138702 78644.40625 284.092926 1417.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016281952 PEPMASS=527.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JJNLWUWCAVJZCR-ZZMAAMMKSA-N PUBMED=AP_214.mzML:scan:3115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281952 SCANS=5577 57.07048 2048.26001 69.070686 2795.77002 70.605301 2137.790039 71.086189 2440.040039 74.209999 1657.349976 78.913017 1856.51001 79.63028 2045.550049 81.070686 3927.830078 85.028687 3102.070068 87.044601 4531.890137 89.060318 135959.296875 90.063667 23710.259766 95.086166 4957.009766 103.039589 11583.75 105.055237 2229.800049 107.070717 11108.450195 108.968117 2289.909912 113.720734 2065.090088 117.070412 6651.200195 126.855339 2140.610107 130.086365 6858.350098 130.639893 1929.939941 131.06987 3292.77002 132.080643 3233.25 133.085999 137226.015625 134.089371 41564.359375 143.072647 3155.879883 144.080826 666920.625 152.100281 2222.840088 155.060822 1886.670044 156.080658 2612.189941 159.092148 2819.530029 161.107361 66417.851562 161.135864 1974.579956 177.112076 44532.011719 178.115662 14907.849609 195.123016 3445.120117 221.138382 4113.810059 239.148422 7065.950195 240.152206 3629.47998 244.895615 2242.110107 256.14798 2068.139893 283.174805 5356.72998 284.179077 8597.610352 300.817413 2251.820068 327.200989 31329.330078 328.204987 30901.339844 350.629028 2402.149902 366.375153 2931.75 367.375946 12101.980469 406.310669 12128.169922 408.327057 15908.169922 423.3367 34590.148438 425.3526 60900.25 425.410858 3459.350098 527.496399 16403.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016281954 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=KKMRUGMZQROGKY-WUFINQPMSA-N PUBMED=AP_214.mzML:scan:3304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281954 SCANS=5578 56.01273 1690.349976 67.26239 1694.359985 70.065903 2256.75 71.086342 2575.040039 72.081352 4458.27002 80.521797 1856.800049 84.082123 2362.469971 98.060631 6463.910156 98.466148 1923.400024 101.071564 2460.620117 113.071442 21125.369141 122.542587 1974.0 123.717728 1767.72998 127.086807 6871.410156 130.086716 5496.160156 131.321808 1752.77002 145.060532 4428.810059 154.133179 2340.429932 155.117935 49074.261719 156.101868 3329.939941 172.145264 1929.280029 173.09201 7494.600098 198.123795 164402.828125 199.1073 3595.639893 227.139008 25613.0 227.363663 1970.300049 240.820038 1872.599976 244.165634 38148.039062 290.207489 3464.98999 305.847565 2016.800049 324.326263 12379.839844 338.340942 8926.209961 464.382568 2968.98999 510.353973 2966.340088 510.427063 41787.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016281956 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_214.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281956 SCANS=5579 70.065933 96415.78125 86.096809 2373.209961 90.055458 4728.419922 91.058868 2215.719971 92.553848 2491.629883 96.392067 1219.689941 101.763977 1205.219971 116.07093 415016.625 122.027184 2984.719971 151.983398 4314.27002 156.98671 1215.959961 172.060455 1989.079956 176.423187 1522.380005 238.594208 1322.839966 250.072968 1536.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016281959 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-valine_L-glutamine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C24H45N3O5/c1-17(2)13-11-9-7-5-6-8-10-12-14-20(28)26-22(18(3)4)23(30)27-21(29)16-15-19(25)24(31)32/h17-19,22H,5-16,25H2,1-4H3,(H,26,28)(H,31,32)(H,27,29,30)/t19-,22-/m0/s1 INCHIAUX=OMLHSTICUORLMK-UGKGYDQZSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281959 SCANS=5580 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016281961 PEPMASS=523.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-methionine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H50N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32)30-25(21-22-36-4)28(33)31-26(29(34)35)23-24(2)3/h9-10,12-13,15-16,24-26H,5-8,11,14,17-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b10-9-,13-12-,16-15-/t25-,26+/m1/s1 INCHIAUX=YGKNMYWTHLQBLS-WHXZKEQSSA-N PUBMED=AP_214.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281961 SCANS=5581 55.437431 1455.969971 56.424011 1455.560059 56.45586 1457.22998 57.419029 1442.140015 57.818459 1470.689941 65.168732 1957.790039 67.257248 1532.930054 81.070831 1943.680054 93.070534 2886.360107 95.085968 2270.439941 100.67057 1957.01001 105.070351 2650.810059 119.086166 3945.050049 121.101822 1875.280029 133.102036 3809.590088 145.102173 2707.040039 147.116852 2828.790039 149.132568 8649.780273 159.116653 2572.530029 160.075714 51043.730469 173.133606 2688.620117 175.148453 8732.320312 177.10289 13160.219727 187.148804 3432.629883 201.163727 4383.379883 202.563431 2137.22998 213.165161 2452.5 215.181122 3541.310059 227.178085 2591.23999 239.867477 1958.73999 255.212021 2603.290039 283.241791 22080.179688 301.253601 2985.159912 341.440582 2013.579956 487.3302 10775.219727 505.341736 11267.950195 506.326263 2424.76001 523.356384 4882.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016281963 PEPMASS=540.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-methionine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H50N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32)30-25(21-22-36-4)28(33)31-26(29(34)35)23-24(2)3/h9-10,12-13,15-16,24-26H,5-8,11,14,17-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b10-9-,13-12-,16-15-/t25-,26+/m1/s1 INCHIAUX=YGKNMYWTHLQBLS-WHXZKEQSSA-N PUBMED=AP_214.mzML:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281963 SCANS=5582 92.546677 3444.189941 95.061096 23778.060547 106.795807 1620.0 107.086441 2347.850098 109.102676 1608.859985 112.087349 32250.150391 121.101624 2419.320068 129.997314 2328.26001 131.085922 2091.77002 133.101395 2240.419922 145.101944 2611.879883 149.132782 2130.610107 175.149139 3582.590088 201.163773 3250.939941 283.242188 7054.819824 422.318024 5220.549805 440.326965 17337.009766 522.368896 5950.540039 540.379944 57344.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016281965 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)19-13(2)16(22)20-14(17(23)24)10-8-9-12-18/h13-14H,3-12,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=CDMGLYSWCBFRDM-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281965 SCANS=5583 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016281967 PEPMASS=302.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281967 SCANS=5584 52.896709 1204.680054 53.708981 1396.630005 53.733749 1209.449951 58.065948 5267.97998 65.489243 1291.459961 67.984459 1370.920044 70.065933 80063.453125 72.081596 18344.449219 72.419258 1469.339966 73.218407 1354.589966 74.024437 23558.259766 79.436943 1503.050049 84.076767 2264.469971 84.081451 37173.609375 88.039963 11507.450195 92.55307 1871.579956 96.081444 2124.97998 98.060341 6241.720215 98.096947 61131.890625 100.112473 8083.910156 102.055397 105357.546875 110.096779 27578.619141 113.137459 1634.01001 114.055313 28769.880859 114.102783 3541.330078 116.070923 139368.828125 127.123177 5438.75 130.086349 122625.117188 131.128906 2226.070068 141.102112 8529.709961 142.086304 365127.15625 144.101944 201992.296875 153.102341 18916.660156 155.117783 2107.909912 156.101654 4824.529785 156.138336 4644.439941 157.076141 1685.47998 159.11261 4724.950195 161.128357 13015.629883 187.144089 539983.1875 199.107483 2078.219971 199.143982 60528.21875 201.159668 6183.680176 210.123535 6034.529785 213.123352 6774.080078 213.159302 15092.129883 225.1026 4120.430176 242.128922 2642.98999 244.438477 2019.790039 256.165314 29182.679688 256.190186 3028.550049 259.163391 6120.589844 268.107452 4722.319824 302.207214 304721.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016281969 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281969 SCANS=5585 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016281971 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_214.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281971 SCANS=5586 56.014519 1228.650024 56.253521 1087.47998 57.07074 1264.949951 58.675011 1236.699951 65.075073 1298.540039 67.055298 2056.26001 69.070702 12326.429688 70.065941 2059.800049 71.04995 29163.669922 74.024307 1361.449951 82.065742 8259.75 84.081467 5412.709961 85.993553 1474.150024 86.096832 7462.970215 90.055542 7531.459961 90.977287 3560.189941 91.058937 1719.150024 92.554268 2731.060059 98.0606 27492.730469 99.044579 265319.0625 102.055412 7181.669922 103.930939 1489.439941 110.060471 59078.820312 112.07608 44330.0 112.946373 1726.72998 123.03347 1611.170044 129.102417 120127.726562 130.086258 4201.649902 138.12793 3307.629883 158.117477 4695.200195 166.122726 15344.450195 175.144058 17559.109375 181.133362 44990.070312 209.128418 530649.625 227.138931 147357.34375 227.171997 2375.060059 255.169952 30561.630859 262.593079 1690.859985 273.18515 2928.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281973 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(20-14(21)10-11(2)3)16(22)19-13(17(23)24)8-6-7-9-18/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13+,15-/m1/s1 INCHIAUX=PQBMYDJIXFEQAG-VNHYZAJKSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281973 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281973 SCANS=5587 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016281975 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-15-12-11-13-17(22)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=UGGLJOOTHZVUQT-AOIWGVFYSA-N PUBMED=AP_214.mzML:scan:2919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281975 SCANS=5588 53.28569 1401.949951 54.960979 1503.319946 55.055241 2348.73999 55.781952 1408.77002 56.01437 1649.51001 57.070839 44708.5 58.06599 3276.810059 67.054947 3526.840088 67.79184 1714.48999 70.066254 2260.709961 72.081444 7294.950195 74.024483 17265.109375 84.081451 6278.5 98.06057 16209.360352 100.112846 2986.620117 101.071259 2840.310059 102.055458 128931.132812 109.101677 13594.919922 113.063667 2747.389893 113.07132 38537.308594 116.070839 21309.609375 119.08593 12485.540039 120.089127 6457.069824 127.086861 15531.910156 127.11203 55350.070312 129.102097 2164.330078 130.086426 129717.632812 144.081299 4768.47998 144.102066 20343.410156 147.113403 1890.609985 149.496002 1929.160034 155.117844 70252.84375 173.128464 1835.25 184.169785 19430.529297 198.123764 477195.875 199.107742 8417.75 201.15976 4210.310059 226.15506 2304.530029 227.138321 14385.55957 244.165588 171094.953125 267.919708 2161.780029 273.180969 4086.01001 281.222412 44968.050781 290.174683 3921.75 290.207336 91736.617188 324.228058 571299.0 327.264221 12340.740234 370.270081 72582.1875 416.311066 6601.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016281978 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281978 SCANS=5589 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016281980 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281980 SCANS=5590 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016281982 PEPMASS=527.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-cysteine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H54N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)30-25(24-36)28(33)31-23-20-21-26(31)29(34)35/h25-26,36H,2-24H2,1H3,(H,30,32)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=HVLUWSZRURLWGV-UIOOFZCWSA-N PUBMED=AP_214.mzML:scan:3115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281982 SCANS=5591 57.07048 2048.26001 69.070686 2795.77002 70.605301 2137.790039 71.086189 2440.040039 74.209999 1657.349976 78.913017 1856.51001 79.63028 2045.550049 81.070686 3927.830078 85.028687 3102.070068 87.044601 4531.890137 89.060318 135959.296875 90.063667 23710.259766 95.086166 4957.009766 103.039589 11583.75 105.055237 2229.800049 107.070717 11108.450195 108.968117 2289.909912 113.720734 2065.090088 117.070412 6651.200195 126.855339 2140.610107 130.086365 6858.350098 130.639893 1929.939941 131.06987 3292.77002 132.080643 3233.25 133.085999 137226.015625 134.089371 41564.359375 143.072647 3155.879883 144.080826 666920.625 152.100281 2222.840088 155.060822 1886.670044 156.080658 2612.189941 159.092148 2819.530029 161.107361 66417.851562 161.135864 1974.579956 177.112076 44532.011719 178.115662 14907.849609 195.123016 3445.120117 221.138382 4113.810059 239.148422 7065.950195 240.152206 3629.47998 244.895615 2242.110107 256.14798 2068.139893 283.174805 5356.72998 284.179077 8597.610352 300.817413 2251.820068 327.200989 31329.330078 328.204987 30901.339844 350.629028 2402.149902 366.375153 2931.75 367.375946 12101.980469 406.310669 12128.169922 408.327057 15908.169922 423.3367 34590.148438 425.3526 60900.25 425.410858 3459.350098 527.496399 16403.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016281984 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12+,14-/m1/s1 INCHIAUX=LDJNPRVZSFUVRG-VFJKSUPXSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281984 SCANS=5592 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016281986 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-asparagine_L-valine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-13(21)19-14(22)10-12(18)16(23)20-15(11(2)3)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t12-,15-/m0/s1 INCHIAUX=MPIWTSOGFRHRQR-WFASDCNBSA-N PUBMED=AP_214.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281986 SCANS=5593 51.61454 1262.540039 57.055882 1124.709961 66.678673 1333.790039 68.489754 1427.699951 69.034317 27841.970703 77.782677 1351.189941 80.305527 1269.790039 98.060654 3271.179932 102.055412 3008.97998 103.260933 1360.339966 105.205437 1468.880005 130.086639 2163.800049 139.242004 1610.900024 152.875351 1524.910034 223.143997 18584.5 226.24736 1730.23999 232.132782 1498.72998 266.149811 136703.90625 312.191193 6334.779785 314.218903 1562.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016281988 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-asparagine_L-valine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-13(21)19-14(22)10-12(18)16(23)20-15(11(2)3)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t12-,15-/m0/s1 INCHIAUX=MPIWTSOGFRHRQR-WFASDCNBSA-N PUBMED=AP_214.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281988 SCANS=5594 53.76041 1225.26001 54.301601 1150.900024 63.50288 1326.810059 69.030586 2069.850098 69.03434 40162.238281 69.037903 2654.22998 74.024696 1498.099976 76.809921 1524.640015 92.547882 2603.850098 98.060852 3007.669922 102.055763 6105.100098 113.071564 2385.090088 127.086517 2093.620117 130.086868 6844.149902 155.118134 5198.370117 158.158936 1481.130005 162.789551 1332.469971 188.174164 1451.949951 198.123871 50951.929688 223.144089 11846.629883 244.166367 7494.589844 253.186844 1829.449951 266.149872 139194.21875 269.856171 1973.709961 290.208832 4838.890137 312.192047 14270.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016281990 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ZXBDGIHUKOUKSQ-LYDQXETESA-N PUBMED=AP_214.mzML:scan:3537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281990 SCANS=5595 55.05513 2833.169922 65.957993 1787.290039 67.302803 1896.219971 69.070602 4978.129883 72.045258 30144.589844 81.070503 4470.890137 83.086067 3248.969971 84.28096 1824.089966 88.112457 3515.01001 92.546112 5172.410156 93.070976 2163.459961 95.085953 7487.049805 97.102043 3409.01001 109.102089 4597.799805 109.334923 2509.219971 114.09201 11280.639648 128.10675 7891.689941 142.122467 11394.139648 147.116592 2379.199951 156.138367 7923.720215 170.153885 5461.419922 183.348343 2224.600098 184.168976 4246.930176 198.185608 2192.620117 201.54892 2077.209961 212.200668 4208.25 226.216415 3716.040039 245.226486 2642.699951 308.294678 283616.125 351.344055 8106.089844 352.348236 7456.830078 353.35199 3523.540039 664.113159 2266.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016281992 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=KNCRWSJEUJUKEB-DRZSPHRISA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281992 SCANS=5596 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016281994 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281994 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281994 SCANS=5597 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016281996 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281996 SCANS=5598 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016281998 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016281998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016281998 SCANS=5599 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282000 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282000 SCANS=5600 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282002 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282002 SCANS=5601 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282005 PEPMASS=372.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-15(23)11-10-13(19)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,21,24)(H,25,26)(H,20,22,23)/t13-,16-/m0/s1 INCHIAUX=TVNZNEMSAKHMRO-BBRMVZONSA-N PUBMED=AP_214.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282005 SCANS=5602 55.055099 4220.740234 57.75222 1235.969971 66.065376 1407.920044 74.0243 2757.649902 74.09053 1510.72998 86.146423 1413.300049 88.343002 1301.579956 90.749557 1399.839966 92.554138 3978.040039 93.770264 1453.670044 98.060593 6538.100098 102.055588 14601.610352 113.071533 10326.450195 119.310448 1442.819946 127.087082 3434.580078 130.086151 12259.629883 140.106888 7421.310059 144.101685 2607.610107 155.117905 12411.280273 197.128494 1936.420044 198.123856 71056.59375 227.139313 3200.689941 237.159958 6525.609863 244.165863 8082.169922 280.165527 98614.453125 288.499054 1864.390015 290.208649 7491.669922 326.20755 16115.759766 357.253143 1636.849976 372.249023 3662.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282007 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-15(23)11-10-13(19)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,21,24)(H,25,26)(H,20,22,23)/t13-,16-/m0/s1 INCHIAUX=TVNZNEMSAKHMRO-BBRMVZONSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282007 SCANS=5603 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016282009 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)20-14(21)7-6-12(18)16(23)19-13(17(24)25)8-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZRXOXLRJUMUZQS-SPOOISQMSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282009 SCANS=5604 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282011 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-16(23)13-14(20)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,25)/t14-,15-/m0/s1 INCHIAUX=MCKYCLIWKRKXAU-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282011 SCANS=5605 51.553291 1210.5 53.815632 1205.589966 55.054901 1981.939941 61.159512 1248.540039 63.96059 1703.630005 66.396751 1249.790039 67.054947 3132.330078 74.024422 3453.919922 75.414513 1359.119995 95.049843 2941.570068 96.263023 1488.02002 98.060471 10953.700195 102.055443 20198.660156 113.07119 2522.52002 113.556801 1584.780029 116.070534 4266.629883 130.0867 16939.509766 141.337646 1418.119995 144.101791 4471.77002 152.106903 3413.800049 155.117996 5099.319824 188.299026 1791.849976 195.113602 3314.0 198.123764 30903.179688 209.128296 3490.419922 227.137207 2332.469971 244.164246 8713.400391 249.160431 4056.709961 290.208435 5138.640137 292.165436 92603.601562 305.438202 1720.339966 332.371033 1699.089966 338.206268 18201.900391 384.249481 6431.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016282013 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_214.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282013 SCANS=5606 51.189579 1347.72998 53.138592 1310.859985 56.050411 29914.089844 61.011551 14949.349609 70.065872 1435.02002 74.024384 3260.409912 74.060677 3899.919922 86.097031 2867.469971 87.02681 6511.580078 93.698792 1292.859985 102.055412 22982.800781 104.053307 123616.789062 128.243591 1421.640015 133.031906 139348.15625 150.058411 244485.03125 152.090012 2958.219971 152.10141 28258.779297 158.045151 3137.280029 168.058655 1614.579956 222.56427 1449.170044 307.267822 2022.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016282016 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-13(9-10(2)3)16(23)20-14(21)8-7-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=LZQYDUBKMOSUBM-SPOOISQMSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282016 SCANS=5607 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282018 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282018 SCANS=5608 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282020 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-12(7-8-14(18)21)16(23)20-13(17(24)25)9-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=FZQXEAISKSISNI-SPOOISQMSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282020 SCANS=5609 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282022 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(18)6-4-5-9-19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRBGCQLTYHHSFI-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282022 SCANS=5610 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282025 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)20-13(2)16(22)19-12-9-8-10-14(18)17(23)24/h13-14H,3-12,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=LUMMNIMDSMUORY-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282025 SCANS=5611 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282027 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O6/c1-5(14)4-8(16)12-6(2)10(17)13-9(7(3)15)11(18)19/h5-7,9,14-15H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t5?,6-,7+,9-/m0/s1 INCHIAUX=VQNJQFGJYPCZGW-AUYINJEUSA-N PUBMED=AP_214.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282027 SCANS=5612 64.253868 1066.579956 68.684097 1134.170044 70.065941 52311.210938 83.829063 1398.560059 90.055496 3591.550049 91.176483 1208.189941 92.547462 3021.590088 96.04483 1413.47998 98.090813 2595.790039 98.096909 22491.339844 113.071373 17746.279297 114.055328 36260.871094 123.397568 1260.199951 139.049911 3809.899902 141.065598 3623.090088 141.101517 2834.570068 142.086365 271072.375 159.112778 1982.089966 169.09758 3073.929932 185.092377 7298.189941 187.107864 5637.060059 213.086563 3218.959961 231.076416 2024.969971 231.097198 11735.55957 END IONS BEGIN IONS TITLE=CCMSLIB00016282029 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-glutamine_L-alanine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29)27-20(17-18-21(25)28)23(30)26-19(2)24(31)32/h19-20H,3-18H2,1-2H3,(H2,25,28)(H,26,30)(H,27,29)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=DZDNVTJUJGUDQP-PMACEKPBSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282029 SCANS=5613 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016282031 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282031 SCANS=5614 56.415138 1146.790039 71.086243 3789.199951 74.024391 1638.73999 88.112923 2409.76001 89.060303 4331.27002 97.665337 1697.589966 98.060631 4643.040039 99.080841 8208.740234 102.055397 14978.040039 113.07151 10038.120117 116.070976 1870.349976 127.086487 3045.52002 129.73114 1467.209961 130.086456 10820.799805 133.086197 2003.780029 144.101807 2371.939941 155.118057 15636.419922 156.13829 15019.519531 162.091599 2595.899902 172.076096 4489.470215 173.90889 1871.099976 189.102356 19014.810547 198.123749 105695.46875 199.10817 4686.549805 200.07077 3842.280029 227.138229 2413.25 244.165497 20634.820312 253.191467 6756.839844 259.109039 1551.170044 273.157532 3130.120117 287.175293 4196.200195 290.207428 8331.230469 296.196869 55417.660156 342.23819 12537.719727 388.25943 4373.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016282033 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282033 SCANS=5615 58.34304 1284.219971 60.616562 1481.849976 61.546131 1356.640015 69.941467 1524.619995 71.086418 7755.169922 72.081528 6397.02002 76.750282 1381.51001 77.854309 1468.920044 78.299316 1501.170044 89.060318 3524.169922 92.554367 1588.949951 99.081001 3398.209961 102.055511 9916.040039 107.552307 1567.849976 110.034912 1445.030029 113.071373 13140.900391 123.239517 1876.800049 127.086807 6320.569824 130.08606 7580.930176 133.086395 3040.649902 145.060989 5623.759766 155.105103 2489.100098 155.117889 49075.058594 158.19931 1623.619995 170.154114 10937.769531 172.14444 5751.47998 173.091507 8297.919922 173.127686 1669.099976 177.113373 2315.73999 198.123825 108415.023438 227.138733 35743.53125 244.16597 42917.820312 244.190903 1943.459961 290.206177 3046.97998 296.196869 8456.849609 342.238556 42682.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016282036 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282036 SCANS=5616 55.124691 1455.630005 57.38311 1453.790039 71.086273 25070.980469 74.024323 9226.549805 84.081688 2205.75 89.060532 4593.799805 97.35257 1436.069946 98.060371 7751.459961 99.080902 24439.279297 99.086708 1981.469971 102.055397 63145.921875 108.685272 1621.910034 110.409073 1460.25 113.071342 13281.719727 116.070801 12069.5 127.086983 4259.709961 130.086441 58298.730469 130.095703 3358.719971 132.897934 1565.060059 133.086716 2389.27002 139.313339 1675.76001 140.384613 1644.439941 144.10202 9060.099609 155.11792 25142.089844 155.129868 1925.920044 156.138077 16101.209961 156.147934 1497.5 160.534912 1909.819946 177.113342 2390.639893 198.123672 173024.8125 199.108002 5192.359863 201.159973 2934.159912 227.139725 5715.330078 244.165436 86125.226562 253.191147 12519.5 290.207062 55072.820312 290.237671 2954.379883 296.196655 179948.671875 299.234039 3476.22998 311.182709 1625.72998 342.238647 34128.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016282038 PEPMASS=302.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282038 SCANS=5617 52.896709 1204.680054 53.708981 1396.630005 53.733749 1209.449951 58.065948 5267.97998 65.489243 1291.459961 67.984459 1370.920044 70.065933 80063.453125 72.081596 18344.449219 72.419258 1469.339966 73.218407 1354.589966 74.024437 23558.259766 79.436943 1503.050049 84.076767 2264.469971 84.081451 37173.609375 88.039963 11507.450195 92.55307 1871.579956 96.081444 2124.97998 98.060341 6241.720215 98.096947 61131.890625 100.112473 8083.910156 102.055397 105357.546875 110.096779 27578.619141 113.137459 1634.01001 114.055313 28769.880859 114.102783 3541.330078 116.070923 139368.828125 127.123177 5438.75 130.086349 122625.117188 131.128906 2226.070068 141.102112 8529.709961 142.086304 365127.15625 144.101944 201992.296875 153.102341 18916.660156 155.117783 2107.909912 156.101654 4824.529785 156.138336 4644.439941 157.076141 1685.47998 159.11261 4724.950195 161.128357 13015.629883 187.144089 539983.1875 199.107483 2078.219971 199.143982 60528.21875 201.159668 6183.680176 210.123535 6034.529785 213.123352 6774.080078 213.159302 15092.129883 225.1026 4120.430176 242.128922 2642.98999 244.438477 2019.790039 256.165314 29182.679688 256.190186 3028.550049 259.163391 6120.589844 268.107452 4722.319824 302.207214 304721.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016282040 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-isoleucine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(17(23)24)20-16(22)13(8-6-7-9-18)19-14(21)10-11(2)3/h11-13,15H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15-/m0/s1 INCHIAUX=QJKOYVFAJNZZED-YDHLFZDLSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282040 SCANS=5618 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282042 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-alanine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)17-11(5-3-4-8-15)13(20)16-10(2)14(21)22/h10-11H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=QZTADQQLIIRRBO-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282042 SCANS=5619 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282044 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-8(2)11(17-12(19)9(3)18)13(20)16-10(14(21)22)6-4-5-7-15/h8,10-11H,4-7,15H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=JYDKNZZYTXQTPI-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282044 SCANS=5620 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282047 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-lysine_L-valine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-8(2)11(14(21)22)17-13(20)10(6-4-5-7-15)16-12(19)9(3)18/h8,10-11H,4-7,15H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=JVSDLJFHCGTZJB-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282047 SCANS=5621 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282049 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)26-19(17-20(24)27)22(29)25-18(2)23(30)31/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,29)(H,26,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=KHEGMKYEVBVMPL-OALUTQOASA-N PUBMED=AP_214.mzML:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282049 SCANS=5622 55.05518 2284.820068 63.72673 1542.819946 66.044823 1736.839966 66.473869 1647.189941 67.054932 6092.540039 69.070587 6667.830078 72.081703 2819.830078 74.024231 5766.569824 79.054779 5066.140137 80.510094 1382.619995 81.070831 2358.399902 83.08622 4074.070068 83.84095 1402.849976 86.785797 1807.26001 90.414139 1647.0 93.070587 11365.240234 94.790604 1705.5 97.065247 3207.26001 98.060631 7426.399902 102.048943 3198.969971 102.055458 42872.308594 107.086014 9913.099609 109.101883 1869.369995 111.0812 2240.810059 113.071404 18499.009766 116.070877 6170.700195 125.095901 2558.050049 127.087059 4994.680176 130.086517 42050.070312 135.116852 22578.380859 144.08107 4061.889893 144.102112 4618.080078 146.023819 2792.939941 153.127365 2773.72998 155.117889 29002.310547 156.138077 4303.700195 158.800446 1775.219971 178.003845 1970.01001 184.169067 2748.040039 198.123779 150848.125 199.108215 3165.139893 201.159744 2493.389893 210.185257 6075.009766 217.144318 2299.139893 219.871918 1722.589966 227.139313 5988.069824 244.165726 49050.359375 244.188934 1635.719971 290.20755 31733.150391 298.251221 1772.48999 307.237762 11882.870117 350.243835 178840.890625 353.276215 3274.97998 396.285065 14700.0 424.514313 1781.439941 442.128418 2537.360107 442.272797 3786.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016282051 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_214.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282051 SCANS=5623 62.41753 1378.98999 68.641502 1354.25 86.097107 24173.589844 91.054817 13238.44043 95.049629 4692.200195 111.615044 1390.410034 112.112892 1617.819946 119.049362 21110.240234 121.064163 1788.780029 123.044167 32956.070312 132.102127 22632.25 136.07576 124091.148438 136.13031 1435.170044 144.013504 9400.209961 144.997879 2933.669922 147.044098 20097.910156 165.054611 110321.5625 182.081238 110148.46875 190.347977 1543.180054 212.076218 3738.199951 214.091858 2394.689941 240.231201 1545.52002 257.973267 1526.01001 268.263641 4185.290039 298.551056 1579.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016282053 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)17-11(18)6-5-10(15)13(20)16-9(3)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,20)(H,21,22)(H,17,18,19)/t8?,9-,10-/m0/s1 INCHIAUX=VHIFACDBQFIAEL-AGROOBSYSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282053 SCANS=5624 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282056 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_214.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282056 SCANS=5625 54.065109 1063.839966 55.055328 1354.420044 72.082024 1687.349976 75.6614 1293.73999 81.070549 1513.800049 83.049889 11236.80957 100.076263 1545.73999 115.054802 2366.570068 121.100594 1611.630005 128.108307 1317.790039 132.081482 2954.429932 144.081299 1292.890015 159.068405 5019.240234 159.968582 1318.26001 160.075699 48708.289062 188.107559 5040.509766 204.065582 1935.219971 232.096802 64876.960938 242.118225 3362.27002 249.12413 6166.419922 277.218048 2363.75 291.082336 1641.609985 295.228394 1832.420044 314.138885 6638.299805 331.165436 7775.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016282058 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_214.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282058 SCANS=5626 51.024181 1533.920044 54.245041 1427.099976 64.488907 1414.969971 68.215302 1539.819946 75.840698 1546.52002 79.055061 6712.569824 90.844833 2028.030029 91.054893 7577.140137 92.554062 5205.330078 93.070396 12041.799805 95.049477 3870.97998 103.054741 80902.1875 107.049667 24949.960938 109.266983 1695.910034 112.97998 1896.22998 118.064987 2336.159912 120.081093 1823792.875 131.049301 49034.199219 136.955704 2001.660034 142.568909 2095.159912 149.059814 48122.039062 164.920181 3514.409912 166.086319 1014230.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016282060 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_214.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282060 SCANS=5627 53.33448 1163.51001 61.432209 1270.390015 67.386391 1462.569946 71.950363 1377.290039 72.902023 1389.75 76.032127 1518.199951 78.314873 1227.02002 88.637466 1368.689941 92.547897 1878.069946 106.497871 1209.170044 118.81427 1382.310059 160.076126 7438.259766 188.068268 81428.921875 209.131866 1457.51001 280.718506 1788.23999 343.299133 1658.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016282062 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_214.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282062 SCANS=5628 56.014519 1228.650024 56.253521 1087.47998 57.07074 1264.949951 58.675011 1236.699951 65.075073 1298.540039 67.055298 2056.26001 69.070702 12326.429688 70.065941 2059.800049 71.04995 29163.669922 74.024307 1361.449951 82.065742 8259.75 84.081467 5412.709961 85.993553 1474.150024 86.096832 7462.970215 90.055542 7531.459961 90.977287 3560.189941 91.058937 1719.150024 92.554268 2731.060059 98.0606 27492.730469 99.044579 265319.0625 102.055412 7181.669922 103.930939 1489.439941 110.060471 59078.820312 112.07608 44330.0 112.946373 1726.72998 123.03347 1611.170044 129.102417 120127.726562 130.086258 4201.649902 138.12793 3307.629883 158.117477 4695.200195 166.122726 15344.450195 175.144058 17559.109375 181.133362 44990.070312 209.128418 530649.625 227.138931 147357.34375 227.171997 2375.060059 255.169952 30561.630859 262.593079 1690.859985 273.18515 2928.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282064 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_glycine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)26-21-24(29)27-22(2)25(30)31/h22H,3-21H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t22-/m0/s1 INCHIAUX=RMEOFORAYCKNCX-QFIPXVFZSA-N PUBMED=AP_214.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282064 SCANS=5629 50.530369 1344.560059 51.087379 1543.22998 52.526508 1333.089966 55.055069 3989.76001 55.62616 1317.829956 56.942902 1395.089966 67.055023 3818.26001 69.070442 3979.290039 71.086342 2096.820068 72.081512 6102.560059 78.983994 1416.73999 79.054916 2902.320068 81.070587 13121.490234 83.086121 2577.959961 90.977226 7755.580078 91.054993 3049.889893 93.070686 4149.910156 95.086082 11069.110352 97.065392 3134.149902 97.101646 3836.800049 98.0606 38346.980469 98.15152 1566.160034 99.723167 1574.969971 101.060623 1548.310059 105.069923 2474.699951 107.085693 3551.669922 109.101402 7547.689941 115.086906 88530.0 116.070824 2316.409912 119.085403 2712.110107 121.101593 4079.169922 123.117157 4214.709961 129.347824 1662.329956 133.101166 4534.779785 135.117538 1832.949951 137.132599 2749.22998 144.081238 5965.370117 144.102341 2576.080078 147.116394 3128.560059 149.132812 3926.699951 158.964096 5553.75 160.075882 16380.330078 161.130585 3731.47998 165.162781 2315.330078 175.194336 1743.619995 197.127899 2209.399902 229.04097 1898.5 245.226929 8807.450195 263.236725 7149.589844 334.310577 5438.459961 337.232361 3090.679932 349.320038 6965.560059 351.334686 3617.300049 355.989197 1899.550049 359.266449 1935.880005 359.303375 9452.889648 377.31604 139553.453125 441.243134 5646.990234 441.316284 25626.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016282067 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(20-14(21)10-11(2)3)16(22)19-9-7-6-8-13(18)17(23)24/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13+,15-/m1/s1 INCHIAUX=UBAXYPXWSXVRMJ-VNHYZAJKSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282067 SCANS=5630 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282069 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282069 SCANS=5631 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282071 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)16-11(4)14(19)17-13(15(20)21)10(3)6-2/h1,10-11,13H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=BPLBTPMUWRBXCS-GVXVVHGQSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282071 SCANS=5632 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282073 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-13(21)8-7-12(18)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10?,11-,12-,15-/m0/s1 INCHIAUX=LTBGJFAVAINYNE-IMBDAFASSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282073 SCANS=5633 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282076 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-threonine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O6/c1-5(14)4-8(16)13-9(7(3)15)10(17)12-6(2)11(18)19/h5-7,9,14-15H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t5?,6-,7+,9-/m0/s1 INCHIAUX=QMZRYLDJUUXFIG-AUYINJEUSA-N PUBMED=AP_214.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282076 SCANS=5634 64.253868 1066.579956 68.684097 1134.170044 70.065941 52311.210938 83.829063 1398.560059 90.055496 3591.550049 91.176483 1208.189941 92.547462 3021.590088 96.04483 1413.47998 98.090813 2595.790039 98.096909 22491.339844 113.071373 17746.279297 114.055328 36260.871094 123.397568 1260.199951 139.049911 3809.899902 141.065598 3623.090088 141.101517 2834.570068 142.086365 271072.375 159.112778 1982.089966 169.09758 3073.929932 185.092377 7298.189941 187.107864 5637.060059 213.086563 3218.959961 231.076416 2024.969971 231.097198 11735.55957 END IONS BEGIN IONS TITLE=CCMSLIB00016282078 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-asparagine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-14(22)20-15(11(2)3)16(23)19-12(17(24)25)10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=AXOMVHDDWYSSNJ-WFASDCNBSA-N PUBMED=AP_214.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282078 SCANS=5635 51.61454 1262.540039 57.055882 1124.709961 66.678673 1333.790039 68.489754 1427.699951 69.034317 27841.970703 77.782677 1351.189941 80.305527 1269.790039 98.060654 3271.179932 102.055412 3008.97998 103.260933 1360.339966 105.205437 1468.880005 130.086639 2163.800049 139.242004 1610.900024 152.875351 1524.910034 223.143997 18584.5 226.24736 1730.23999 232.132782 1498.72998 266.149811 136703.90625 312.191193 6334.779785 314.218903 1562.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016282080 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-asparagine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-14(22)20-15(11(2)3)16(23)19-12(17(24)25)10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=AXOMVHDDWYSSNJ-WFASDCNBSA-N PUBMED=AP_214.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282080 SCANS=5636 53.76041 1225.26001 54.301601 1150.900024 63.50288 1326.810059 69.030586 2069.850098 69.03434 40162.238281 69.037903 2654.22998 74.024696 1498.099976 76.809921 1524.640015 92.547882 2603.850098 98.060852 3007.669922 102.055763 6105.100098 113.071564 2385.090088 127.086517 2093.620117 130.086868 6844.149902 155.118134 5198.370117 158.158936 1481.130005 162.789551 1332.469971 188.174164 1451.949951 198.123871 50951.929688 223.144089 11846.629883 244.166367 7494.589844 253.186844 1829.449951 266.149872 139194.21875 269.856171 1973.709961 290.208832 4838.890137 312.192047 14270.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016282082 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)26-21(4)24(29)27-23(25(30)31)20(3)6-2/h20-21,23H,5-19H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=MBZGFEPDACTIMI-FUDKSRODSA-N PUBMED=AP_214.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282082 SCANS=5637 50.530369 1344.560059 51.087379 1543.22998 52.526508 1333.089966 55.055069 3989.76001 55.62616 1317.829956 56.942902 1395.089966 67.055023 3818.26001 69.070442 3979.290039 71.086342 2096.820068 72.081512 6102.560059 78.983994 1416.73999 79.054916 2902.320068 81.070587 13121.490234 83.086121 2577.959961 90.977226 7755.580078 91.054993 3049.889893 93.070686 4149.910156 95.086082 11069.110352 97.065392 3134.149902 97.101646 3836.800049 98.0606 38346.980469 98.15152 1566.160034 99.723167 1574.969971 101.060623 1548.310059 105.069923 2474.699951 107.085693 3551.669922 109.101402 7547.689941 115.086906 88530.0 116.070824 2316.409912 119.085403 2712.110107 121.101593 4079.169922 123.117157 4214.709961 129.347824 1662.329956 133.101166 4534.779785 135.117538 1832.949951 137.132599 2749.22998 144.081238 5965.370117 144.102341 2576.080078 147.116394 3128.560059 149.132812 3926.699951 158.964096 5553.75 160.075882 16380.330078 161.130585 3731.47998 165.162781 2315.330078 175.194336 1743.619995 197.127899 2209.399902 229.04097 1898.5 245.226929 8807.450195 263.236725 7149.589844 334.310577 5438.459961 337.232361 3090.679932 349.320038 6965.560059 351.334686 3617.300049 355.989197 1899.550049 359.266449 1935.880005 359.303375 9452.889648 377.31604 139553.453125 441.243134 5646.990234 441.316284 25626.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016282084 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282084 SCANS=5638 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282087 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_214.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282087 SCANS=5639 53.32563 1145.400024 61.576351 1130.089966 61.88847 1436.680054 71.197594 1239.060059 79.720352 1212.959961 108.044891 1710.0 108.429108 1273.680054 135.044312 9864.120117 144.999207 1490.790039 146.602234 1403.459961 156.011368 2849.310059 156.076645 2116.290039 161.096024 10722.139648 175.084137 2737.669922 193.094955 5288.009766 217.133652 2647.139893 219.11084 1644.199951 265.116089 28368.830078 293.147339 3113.25 311.081116 5301.419922 311.157623 144686.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016282089 PEPMASS=311.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-valine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C16H26N2O4/c1-6-7-8-9-12(19)17-13(10(2)3)15(20)18-14(11(4)5)16(21)22/h1,10-11,13-14H,7-9H2,2-5H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m0/s1 INCHIAUX=YLGJIPJVTCKYMZ-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282089 SCANS=5640 56.619339 1322.319946 57.070702 9913.290039 58.053089 1283.420044 63.446789 1190.119995 68.35392 1313.380005 79.365311 1312.890015 82.083313 1434.329956 85.065468 12715.379883 86.474777 1668.920044 89.927872 1476.670044 91.054764 6422.72998 92.547073 1726.0 93.070427 18134.980469 95.049583 3323.709961 102.091911 2861.810059 103.054764 9442.070312 121.065071 296173.9375 134.269379 1548.52002 135.044281 9615.870117 137.20282 1569.650024 138.091385 31915.199219 149.096451 15275.230469 161.096252 8236.669922 165.055389 2851.23999 182.081085 6631.290039 193.086044 73515.492188 199.050522 7509.529785 210.112427 93966.046875 211.392822 1384.910034 222.148987 13577.969727 227.081802 5403.149902 228.12352 2584.810059 250.179993 39220.140625 266.138672 31929.720703 294.169922 271247.125 311.159454 4928.620117 316.594025 1536.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016282091 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282091 SCANS=5641 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282093 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282093 SCANS=5642 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282096 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12-,15-/m0/s1 INCHIAUX=RPOUVTNYHXCBFC-HUBLWGQQSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282096 SCANS=5643 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282098 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282098 SCANS=5644 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282100 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282100 SCANS=5645 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282102 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O6/c1-6(2)3-9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h6-8,14-15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=WPHNKXQFDQDGKG-SFYZADRCSA-N PUBMED=AP_214.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282102 SCANS=5646 64.253868 1066.579956 68.684097 1134.170044 70.065941 52311.210938 83.829063 1398.560059 90.055496 3591.550049 91.176483 1208.189941 92.547462 3021.590088 96.04483 1413.47998 98.090813 2595.790039 98.096909 22491.339844 113.071373 17746.279297 114.055328 36260.871094 123.397568 1260.199951 139.049911 3809.899902 141.065598 3623.090088 141.101517 2834.570068 142.086365 271072.375 159.112778 1982.089966 169.09758 3073.929932 185.092377 7298.189941 187.107864 5637.060059 213.086563 3218.959961 231.076416 2024.969971 231.097198 11735.55957 END IONS BEGIN IONS TITLE=CCMSLIB00016282104 PEPMASS=514.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H55N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(33)30-24(20-18-19-22-29)27(34)31-26(23(2)32)28(35)36/h23-24,26,32H,3-22,29H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)/t23-,24+,26+/m1/s1 INCHIAUX=VZTQARDABFSJMS-USZFVNFHSA-N PUBMED=AP_214.mzML:scan:3175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282104 SCANS=5647 80.445923 1966.98999 92.197212 1950.699951 92.547691 5044.779785 102.05542 1912.73999 113.071373 4406.02002 144.080887 3017.98999 155.117676 10143.469727 160.075211 6841.660156 165.162445 2127.649902 169.882523 1762.73999 173.059586 1802.280029 181.194931 1994.949951 198.123779 56362.019531 203.809143 1837.349976 227.139069 4505.359863 232.095901 10801.240234 233.099808 5410.879883 244.165039 7342.459961 282.278687 11910.509766 468.377899 6501.930176 511.1474 2037.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016282107 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-asparagine_glycine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)27-20(18-21(25)28)24(32)26-19-23(30)31/h20H,2-19H2,1H3,(H2,25,28)(H,26,32)(H,27,29)(H,30,31)/t20-/m0/s1 INCHIAUX=MDFQOEXNLJJUGK-FQEVSTJZSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282107 SCANS=5648 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016282109 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=ZLFGPDUQVVLHRX-QXEWZRGKSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282109 SCANS=5649 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282111 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282111 SCANS=5650 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282113 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-serine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-6-10(2)13(20)17-11(7-4-5-8-16)14(21)18-12(9-19)15(22)23/h10-12,19H,3-9,16H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t10?,11-,12-/m0/s1 INCHIAUX=ZYFOUWJNIIXUMH-RAMGSTBQSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282113 SCANS=5651 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282116 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282116 SCANS=5652 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282118 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282118 SCANS=5653 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282120 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-asparagine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-7(2)5-10(18)16-12(8(3)4)13(20)17-11(19)6-9(15)14(21)22/h7-9,12H,5-6,15H2,1-4H3,(H,16,18)(H,21,22)(H,17,19,20)/t9-,12-/m0/s1 INCHIAUX=JCVVGKISDFRXRP-CABZTGNLSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282120 SCANS=5654 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282122 PEPMASS=514.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H55N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(33)30-22-19-18-20-24(29)27(34)31-26(23(2)32)28(35)36/h23-24,26,32H,3-22,29H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)/t23-,24+,26+/m1/s1 INCHIAUX=QJWXDEJPGWYPQB-USZFVNFHSA-N PUBMED=AP_214.mzML:scan:3175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282122 SCANS=5655 80.445923 1966.98999 92.197212 1950.699951 92.547691 5044.779785 102.05542 1912.73999 113.071373 4406.02002 144.080887 3017.98999 155.117676 10143.469727 160.075211 6841.660156 165.162445 2127.649902 169.882523 1762.73999 173.059586 1802.280029 181.194931 1994.949951 198.123779 56362.019531 203.809143 1837.349976 227.139069 4505.359863 232.095901 10801.240234 233.099808 5410.879883 244.165039 7342.459961 282.278687 11910.509766 468.377899 6501.930176 511.1474 2037.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016282124 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282124 SCANS=5656 55.055191 7598.319824 56.175129 1085.420044 57.070808 28744.970703 60.661961 1470.47998 69.615997 1430.23999 81.868309 1437.599976 83.086403 11085.860352 84.9347 2073.540039 98.984596 15066.320312 101.096573 31741.0 106.778633 1553.849976 116.071007 2037.109985 119.971153 1483.47998 122.01799 1573.310059 125.000137 4934.379883 142.122925 3956.389893 143.010406 14877.230469 144.080887 24393.359375 149.023483 2602.219971 198.189987 1675.369995 199.072983 92225.648438 202.086731 1870.920044 225.088684 2202.350098 243.099304 3756.800049 244.453461 1594.709961 285.454407 1611.569946 299.16156 22203.789062 325.491943 1557.130005 361.234985 2186.709961 399.233276 43971.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016282127 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)16-9(3)13(20)17-11(18)6-5-10(15)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,19)(H,21,22)(H,17,18,20)/t8?,9-,10-/m0/s1 INCHIAUX=PTORRRPLAVCANT-AGROOBSYSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282127 SCANS=5657 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282129 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-glutamine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29)26-19(2)23(30)27-20(24(31)32)17-18-21(25)28/h19-20H,3-18H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=QWPWYGFWNGUDMC-PMACEKPBSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282129 SCANS=5658 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016282131 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=HAJPXGRMBKMAOZ-IPILIZDMSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282131 SCANS=5659 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282133 PEPMASS=523.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-proline_L-phenylalanine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h6-7,9-10,12-13,16-18,21-22,28-29H,2-5,8,11,14-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=RNYDMXUVBDQIQI-KIJFEONQSA-N PUBMED=AP_214.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282133 SCANS=5660 55.437431 1455.969971 56.424011 1455.560059 56.45586 1457.22998 57.419029 1442.140015 57.818459 1470.689941 65.168732 1957.790039 67.257248 1532.930054 81.070831 1943.680054 93.070534 2886.360107 95.085968 2270.439941 100.67057 1957.01001 105.070351 2650.810059 119.086166 3945.050049 121.101822 1875.280029 133.102036 3809.590088 145.102173 2707.040039 147.116852 2828.790039 149.132568 8649.780273 159.116653 2572.530029 160.075714 51043.730469 173.133606 2688.620117 175.148453 8732.320312 177.10289 13160.219727 187.148804 3432.629883 201.163727 4383.379883 202.563431 2137.22998 213.165161 2452.5 215.181122 3541.310059 227.178085 2591.23999 239.867477 1958.73999 255.212021 2603.290039 283.241791 22080.179688 301.253601 2985.159912 341.440582 2013.579956 487.3302 10775.219727 505.341736 11267.950195 506.326263 2424.76001 523.356384 4882.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016282136 PEPMASS=540.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-proline_L-phenylalanine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h6-7,9-10,12-13,16-18,21-22,28-29H,2-5,8,11,14-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b7-6-,10-9-,13-12-/t28-,29-/m0/s1 INCHIAUX=RNYDMXUVBDQIQI-KIJFEONQSA-N PUBMED=AP_214.mzML:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282136 SCANS=5661 92.546677 3444.189941 95.061096 23778.060547 106.795807 1620.0 107.086441 2347.850098 109.102676 1608.859985 112.087349 32250.150391 121.101624 2419.320068 129.997314 2328.26001 131.085922 2091.77002 133.101395 2240.419922 145.101944 2611.879883 149.132782 2130.610107 175.149139 3582.590088 201.163773 3250.939941 283.242188 7054.819824 422.318024 5220.549805 440.326965 17337.009766 522.368896 5950.540039 540.379944 57344.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016282138 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_214.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282138 SCANS=5662 65.03907 1651.030029 67.56884 1477.349976 71.086357 55114.109375 88.498459 1602.98999 91.054703 13834.179688 93.070511 39381.179688 95.049721 6802.660156 99.080887 14630.980469 103.054749 23868.460938 110.056374 1703.52002 110.064438 1800.25 111.920502 1669.75 116.10733 3238.879883 120.012367 1680.530029 120.081001 1942.540039 121.065102 520457.4375 137.915588 1572.969971 138.091461 51678.109375 138.101669 3144.47998 138.958313 1595.170044 142.122955 3387.189941 144.138199 3110.689941 149.096298 28423.019531 165.055176 3788.02002 182.081955 7434.97998 193.086075 120037.523438 210.112457 133734.921875 228.123703 2699.649902 236.164642 31003.029297 264.195953 61060.230469 267.931915 1698.089966 280.154388 56551.050781 290.219543 1598.839966 308.185547 502481.125 END IONS BEGIN IONS TITLE=CCMSLIB00016282140 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=WZSCAQRLNGDNHH-AAEUAGOBSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282140 SCANS=5663 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282142 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-13(10-11(2)3)16(23)20-12(17(24)25)8-9-14(18)21/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=GAEDXSZITYXEIF-STQMWFEESA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282142 SCANS=5664 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282144 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)13(18)16-12(9(2)3)14(19)17-8-6-7-11(17)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=WVGCQKDWLJNOGG-AMYKANGRSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282144 SCANS=5665 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282147 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282147 SCANS=5666 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282149 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282149 SCANS=5667 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282151 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-asparagine_L-valine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H43N3O5/c1-16(2)13-11-9-7-5-6-8-10-12-14-19(27)25-20(28)15-18(24)22(29)26-21(17(3)4)23(30)31/h16-18,21H,5-15,24H2,1-4H3,(H,26,29)(H,30,31)(H,25,27,28)/t18-,21-/m0/s1 INCHIAUX=RCRVLMBUZYGXNB-RXVVDRJESA-N PUBMED=AP_214.mzML:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282151 SCANS=5668 55.05518 2284.820068 63.72673 1542.819946 66.044823 1736.839966 66.473869 1647.189941 67.054932 6092.540039 69.070587 6667.830078 72.081703 2819.830078 74.024231 5766.569824 79.054779 5066.140137 80.510094 1382.619995 81.070831 2358.399902 83.08622 4074.070068 83.84095 1402.849976 86.785797 1807.26001 90.414139 1647.0 93.070587 11365.240234 94.790604 1705.5 97.065247 3207.26001 98.060631 7426.399902 102.048943 3198.969971 102.055458 42872.308594 107.086014 9913.099609 109.101883 1869.369995 111.0812 2240.810059 113.071404 18499.009766 116.070877 6170.700195 125.095901 2558.050049 127.087059 4994.680176 130.086517 42050.070312 135.116852 22578.380859 144.08107 4061.889893 144.102112 4618.080078 146.023819 2792.939941 153.127365 2773.72998 155.117889 29002.310547 156.138077 4303.700195 158.800446 1775.219971 178.003845 1970.01001 184.169067 2748.040039 198.123779 150848.125 199.108215 3165.139893 201.159744 2493.389893 210.185257 6075.009766 217.144318 2299.139893 219.871918 1722.589966 227.139313 5988.069824 244.165726 49050.359375 244.188934 1635.719971 290.20755 31733.150391 298.251221 1772.48999 307.237762 11882.870117 350.243835 178840.890625 353.276215 3274.97998 396.285065 14700.0 424.514313 1781.439941 442.128418 2537.360107 442.272797 3786.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016282153 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-asparagine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-7(2)5-11(19)17-12(8(3)4)13(20)16-9(14(21)22)6-10(15)18/h7-9,12H,5-6H2,1-4H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=XEXUIDBFSWTSPN-CABZTGNLSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282153 SCANS=5669 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282155 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-6-10(2)13(20)18-12(9-19)14(21)17-11(15(22)23)7-4-5-8-16/h10-12,19H,3-9,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10?,11-,12+/m0/s1 INCHIAUX=UKAAQMIHUZNCER-GLXQMMQGSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282155 SCANS=5670 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282158 PEPMASS=323.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)18-15(12(3)5-2)16(21)19-11-8-9-13(19)17(22)23/h1,12-13,15H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t12-,13+,15-/m1/s1 INCHIAUX=RUFFPFREQXAFFG-VNHYZAJKSA-N PUBMED=AP_214.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282158 SCANS=5671 59.342419 1506.180054 63.531391 1426.420044 68.158638 1254.569946 69.03434 13075.379883 70.178749 1270.160034 77.856247 1271.51001 80.499062 1252.599976 91.054764 1776.030029 93.070267 3434.350098 100.250603 1284.569946 103.054543 2682.530029 104.703049 1359.75 121.065063 70995.679688 122.020432 1388.060059 143.50235 1543.790039 149.095184 3098.830078 186.09169 6225.02002 193.085999 3918.429932 196.664825 1324.48999 206.118057 7587.75 208.134659 1452.939941 234.148987 10811.230469 250.107239 17167.050781 278.138702 78644.40625 284.092926 1417.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016282160 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,18)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=MIAAKEAHUGKROO-OBGXAZDVSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282160 SCANS=5672 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282162 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-4-5-6-10-14(21)20-15(12(2)3)16(22)19-13(17(23)24)9-7-8-11-18/h12-13,15H,4-11,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=JQRZUYGXMSQNKD-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282162 SCANS=5673 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282164 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282164 SCANS=5674 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282167 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282167 SCANS=5675 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282169 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282169 SCANS=5676 55.055191 7598.319824 56.175129 1085.420044 57.070808 28744.970703 60.661961 1470.47998 69.615997 1430.23999 81.868309 1437.599976 83.086403 11085.860352 84.9347 2073.540039 98.984596 15066.320312 101.096573 31741.0 106.778633 1553.849976 116.071007 2037.109985 119.971153 1483.47998 122.01799 1573.310059 125.000137 4934.379883 142.122925 3956.389893 143.010406 14877.230469 144.080887 24393.359375 149.023483 2602.219971 198.189987 1675.369995 199.072983 92225.648438 202.086731 1870.920044 225.088684 2202.350098 243.099304 3756.800049 244.453461 1594.709961 285.454407 1611.569946 299.16156 22203.789062 325.491943 1557.130005 361.234985 2186.709961 399.233276 43971.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016282171 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-isoleucine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)27-23(20(3)6-2)24(29)26-21(4)25(30)31/h20-21,23H,5-19H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=JBHYPBMDCUVJPU-FUDKSRODSA-N PUBMED=AP_214.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282171 SCANS=5677 50.530369 1344.560059 51.087379 1543.22998 52.526508 1333.089966 55.055069 3989.76001 55.62616 1317.829956 56.942902 1395.089966 67.055023 3818.26001 69.070442 3979.290039 71.086342 2096.820068 72.081512 6102.560059 78.983994 1416.73999 79.054916 2902.320068 81.070587 13121.490234 83.086121 2577.959961 90.977226 7755.580078 91.054993 3049.889893 93.070686 4149.910156 95.086082 11069.110352 97.065392 3134.149902 97.101646 3836.800049 98.0606 38346.980469 98.15152 1566.160034 99.723167 1574.969971 101.060623 1548.310059 105.069923 2474.699951 107.085693 3551.669922 109.101402 7547.689941 115.086906 88530.0 116.070824 2316.409912 119.085403 2712.110107 121.101593 4079.169922 123.117157 4214.709961 129.347824 1662.329956 133.101166 4534.779785 135.117538 1832.949951 137.132599 2749.22998 144.081238 5965.370117 144.102341 2576.080078 147.116394 3128.560059 149.132812 3926.699951 158.964096 5553.75 160.075882 16380.330078 161.130585 3731.47998 165.162781 2315.330078 175.194336 1743.619995 197.127899 2209.399902 229.04097 1898.5 245.226929 8807.450195 263.236725 7149.589844 334.310577 5438.459961 337.232361 3090.679932 349.320038 6965.560059 351.334686 3617.300049 355.989197 1899.550049 359.266449 1935.880005 359.303375 9452.889648 377.31604 139553.453125 441.243134 5646.990234 441.316284 25626.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016282173 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_214.mzML:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282173 SCANS=5678 60.38377 1301.939941 70.579536 1057.25 78.271072 1338.51001 90.055298 2284.780029 93.070419 2957.360107 103.054482 1457.810059 121.065079 47576.589844 144.081192 2964.850098 149.096115 2095.120117 152.27681 1368.27002 157.30658 1486.839966 164.070633 26089.820312 190.432434 1338.699951 192.100815 2397.26001 193.086105 6196.959961 208.060684 5194.600098 236.091568 45365.929688 268.263519 3842.379883 282.133331 1873.97998 313.32251 2468.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016282175 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_214.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282175 SCANS=5679 62.41753 1378.98999 68.641502 1354.25 86.097107 24173.589844 91.054817 13238.44043 95.049629 4692.200195 111.615044 1390.410034 112.112892 1617.819946 119.049362 21110.240234 121.064163 1788.780029 123.044167 32956.070312 132.102127 22632.25 136.07576 124091.148438 136.13031 1435.170044 144.013504 9400.209961 144.997879 2933.669922 147.044098 20097.910156 165.054611 110321.5625 182.081238 110148.46875 190.347977 1543.180054 212.076218 3738.199951 214.091858 2394.689941 240.231201 1545.52002 257.973267 1526.01001 268.263641 4185.290039 298.551056 1579.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016282177 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_214.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282177 SCANS=5680 50.75354 1327.910034 63.3452 1337.75 72.081467 1579.97998 84.081352 4793.22998 86.097038 9774.349609 91.054871 34427.488281 94.702713 1599.469971 95.049683 15200.230469 103.054787 2131.969971 107.049583 3015.01001 107.264038 1571.969971 109.065086 2138.97998 112.11293 1696.800049 118.065193 2918.389893 119.049454 78875.929688 121.065277 4670.069824 123.044296 113689.367188 130.086334 2404.560059 135.925339 1702.420044 136.07576 386867.40625 147.044144 60537.589844 147.055786 3575.139893 147.112885 3548.52002 158.026489 2335.649902 160.07515 3209.169922 165.054672 343763.34375 172.075623 4722.029785 173.139389 1780.910034 175.05249 3382.439941 176.037247 1977.170044 182.081223 344444.78125 186.021759 2528.159912 188.036026 3264.25 200.070068 1838.359985 204.031799 4175.330078 215.806396 1853.109985 230.010147 2046.030029 247.044113 2504.179932 289.120514 7016.75 317.115387 20067.449219 346.175079 2551.929932 363.202454 4178.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016282179 PEPMASS=231.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_214.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282179 SCANS=5681 68.050377 2417.179932 70.065933 49713.519531 77.310432 1043.420044 86.060944 3609.159912 90.055588 1913.569946 92.553596 1330.180054 95.267067 1310.72998 96.045067 1844.069946 98.096893 14576.650391 112.112793 1513.359985 113.071274 30631.400391 114.055267 24635.759766 115.074867 1407.599976 115.086998 1302.02002 129.139389 1550.550049 139.05043 11161.25 141.000961 4622.810059 141.065765 2593.070068 141.102783 4215.22998 141.495392 1434.699951 142.086288 118371.953125 157.134247 1330.400024 158.026886 1676.73999 176.024399 1186.900024 185.071747 2750.590088 185.092941 3881.76001 214.090759 2215.159912 214.14418 3553.149902 231.076935 2102.5 231.097763 1671.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016282181 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_214.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282181 SCANS=5682 57.363628 1231.77002 62.024521 2261.379883 63.781849 1188.680054 68.050377 2273.360107 69.034187 1788.780029 70.065941 225188.484375 86.060623 10473.849609 90.055542 13622.429688 94.480583 1295.369995 96.044922 9269.990234 96.081284 2321.73999 98.096962 41046.910156 98.770851 1428.51001 111.203262 1305.300049 113.071297 165595.84375 113.770241 1342.609985 114.055321 130737.8125 115.086884 6268.910156 139.050186 41358.390625 141.065842 28003.679688 141.102264 13405.950195 142.086319 652180.75 159.076157 7313.359863 185.055557 3599.040039 185.092072 37066.921875 187.10788 16421.160156 202.082397 6711.350098 213.087326 12488.839844 231.097473 66240.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016282184 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C25H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)27-22(2)25(31)26-21-24(29)30/h22H,3-21H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t22-/m0/s1 INCHIAUX=MZXXXIPLGUFKOK-QFIPXVFZSA-N PUBMED=AP_214.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282184 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282184 SCANS=5683 50.530369 1344.560059 51.087379 1543.22998 52.526508 1333.089966 55.055069 3989.76001 55.62616 1317.829956 56.942902 1395.089966 67.055023 3818.26001 69.070442 3979.290039 71.086342 2096.820068 72.081512 6102.560059 78.983994 1416.73999 79.054916 2902.320068 81.070587 13121.490234 83.086121 2577.959961 90.977226 7755.580078 91.054993 3049.889893 93.070686 4149.910156 95.086082 11069.110352 97.065392 3134.149902 97.101646 3836.800049 98.0606 38346.980469 98.15152 1566.160034 99.723167 1574.969971 101.060623 1548.310059 105.069923 2474.699951 107.085693 3551.669922 109.101402 7547.689941 115.086906 88530.0 116.070824 2316.409912 119.085403 2712.110107 121.101593 4079.169922 123.117157 4214.709961 129.347824 1662.329956 133.101166 4534.779785 135.117538 1832.949951 137.132599 2749.22998 144.081238 5965.370117 144.102341 2576.080078 147.116394 3128.560059 149.132812 3926.699951 158.964096 5553.75 160.075882 16380.330078 161.130585 3731.47998 165.162781 2315.330078 175.194336 1743.619995 197.127899 2209.399902 229.04097 1898.5 245.226929 8807.450195 263.236725 7149.589844 334.310577 5438.459961 337.232361 3090.679932 349.320038 6965.560059 351.334686 3617.300049 355.989197 1899.550049 359.266449 1935.880005 359.303375 9452.889648 377.31604 139553.453125 441.243134 5646.990234 441.316284 25626.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016282186 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282186 SCANS=5684 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282188 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_214.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282188 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282188 SCANS=5685 53.32563 1145.400024 61.576351 1130.089966 61.88847 1436.680054 71.197594 1239.060059 79.720352 1212.959961 108.044891 1710.0 108.429108 1273.680054 135.044312 9864.120117 144.999207 1490.790039 146.602234 1403.459961 156.011368 2849.310059 156.076645 2116.290039 161.096024 10722.139648 175.084137 2737.669922 193.094955 5288.009766 217.133652 2647.139893 219.11084 1644.199951 265.116089 28368.830078 293.147339 3113.25 311.081116 5301.419922 311.157623 144686.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016282190 PEPMASS=302.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282190 SCANS=5686 52.896709 1204.680054 53.708981 1396.630005 53.733749 1209.449951 58.065948 5267.97998 65.489243 1291.459961 67.984459 1370.920044 70.065933 80063.453125 72.081596 18344.449219 72.419258 1469.339966 73.218407 1354.589966 74.024437 23558.259766 79.436943 1503.050049 84.076767 2264.469971 84.081451 37173.609375 88.039963 11507.450195 92.55307 1871.579956 96.081444 2124.97998 98.060341 6241.720215 98.096947 61131.890625 100.112473 8083.910156 102.055397 105357.546875 110.096779 27578.619141 113.137459 1634.01001 114.055313 28769.880859 114.102783 3541.330078 116.070923 139368.828125 127.123177 5438.75 130.086349 122625.117188 131.128906 2226.070068 141.102112 8529.709961 142.086304 365127.15625 144.101944 201992.296875 153.102341 18916.660156 155.117783 2107.909912 156.101654 4824.529785 156.138336 4644.439941 157.076141 1685.47998 159.11261 4724.950195 161.128357 13015.629883 187.144089 539983.1875 199.107483 2078.219971 199.143982 60528.21875 201.159668 6183.680176 210.123535 6034.529785 213.123352 6774.080078 213.159302 15092.129883 225.1026 4120.430176 242.128922 2642.98999 244.438477 2019.790039 256.165314 29182.679688 256.190186 3028.550049 259.163391 6120.589844 268.107452 4722.319824 302.207214 304721.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016282192 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C16H31N3O4/c1-10(2)9-13(20)19-14(11(3)4)15(21)18-12(16(22)23)7-5-6-8-17/h10-12,14H,5-9,17H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=AQBFWPYKHQDJIU-JSGCOSHPSA-N PUBMED=AP_214.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282192 SCANS=5687 55.055111 1751.290039 61.10392 1291.310059 69.070717 3384.899902 72.08194 1687.209961 79.054817 1619.550049 83.085999 4182.22998 86.09726 1784.589966 93.070648 2351.820068 93.189346 1385.650024 97.101883 1615.26001 98.060593 26011.380859 102.05526 3975.149902 107.085823 3092.27002 110.096893 2411.639893 110.354301 1244.530029 111.080498 2897.0 112.076103 17248.519531 115.087029 7078.799805 116.070953 1932.939941 121.191551 1328.829956 124.11203 1650.900024 125.096481 2088.040039 129.102219 9459.400391 139.075256 6030.910156 144.102036 4047.120117 156.10228 7997.430176 156.839584 1371.72998 158.117523 8255.679688 161.128586 1739.699951 164.111176 1440.680054 170.117249 6783.129883 175.143646 2265.47998 223.179825 2190.959961 239.17421 2628.810059 267.170227 56964.859375 284.196686 56658.179688 313.211273 4664.160156 328.712463 1553.550049 330.123627 4504.759766 330.186584 26051.710938 330.238129 3181.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016282194 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=YXDKJVKTKKYNEP-HUBLWGQQSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282194 SCANS=5688 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282196 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-8(3)16/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KPGBFTSLWDTNOM-ABRBJEARSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282196 SCANS=5689 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282198 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282198 SCANS=5690 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282200 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-8(2)11(17-12(19)9(3)18)13(20)16-7-5-4-6-10(15)14(21)22/h8,10-11H,4-7,15H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=VNWZEGCHXFRCKY-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282200 SCANS=5691 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282203 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_214.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282203 SCANS=5692 50.75354 1327.910034 63.3452 1337.75 72.081467 1579.97998 84.081352 4793.22998 86.097038 9774.349609 91.054871 34427.488281 94.702713 1599.469971 95.049683 15200.230469 103.054787 2131.969971 107.049583 3015.01001 107.264038 1571.969971 109.065086 2138.97998 112.11293 1696.800049 118.065193 2918.389893 119.049454 78875.929688 121.065277 4670.069824 123.044296 113689.367188 130.086334 2404.560059 135.925339 1702.420044 136.07576 386867.40625 147.044144 60537.589844 147.055786 3575.139893 147.112885 3548.52002 158.026489 2335.649902 160.07515 3209.169922 165.054672 343763.34375 172.075623 4722.029785 173.139389 1780.910034 175.05249 3382.439941 176.037247 1977.170044 182.081223 344444.78125 186.021759 2528.159912 188.036026 3264.25 200.070068 1838.359985 204.031799 4175.330078 215.806396 1853.109985 230.010147 2046.030029 247.044113 2504.179932 289.120514 7016.75 317.115387 20067.449219 346.175079 2551.929932 363.202454 4178.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016282205 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282205 SCANS=5693 53.24192 1266.430054 56.0051 1171.180054 68.044159 1421.619995 70.372513 1288.72998 71.086342 16829.849609 79.609192 1367.140015 80.948151 1841.709961 90.977219 3050.659912 91.054497 3678.939941 93.070358 10987.75 99.080849 5408.060059 103.054573 7163.209961 116.107132 1716.780029 116.391388 1442.170044 121.065086 177867.375 138.091492 20407.179688 139.100449 1677.140015 149.096268 8985.30957 169.258209 1425.890015 182.081741 3019.02002 193.086029 42878.449219 210.112564 52892.109375 210.132523 2603.98999 236.163727 10407.19043 264.195831 23142.710938 280.154449 17720.089844 308.185547 208824.109375 353.22995 9278.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016282207 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282207 SCANS=5694 52.491909 1214.829956 54.4491 1148.660034 57.64576 1279.319946 58.75473 1333.369995 62.941669 1487.119995 71.086182 5771.240234 75.846657 1465.5 80.948547 2907.879883 82.256706 1471.890015 87.154228 1387.329956 90.977074 3874.189941 91.05481 4618.129883 92.547867 2475.459961 93.070419 10807.169922 95.049469 1730.109985 99.080948 6830.660156 103.054512 5669.990234 121.065086 203069.4375 138.091232 19206.289062 149.096527 9727.639648 158.964798 1851.189941 165.055267 1789.599976 182.081314 4908.950195 188.035919 1808.560059 193.086014 45887.300781 196.817017 1523.72998 210.112457 49235.960938 222.112457 1615.859985 236.164749 11191.700195 238.084915 2009.040039 264.195587 28345.289062 266.08139 5937.109863 280.154358 18129.720703 308.185547 208792.921875 353.230225 15494.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016282209 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_214.mzML:scan:2230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282209 SCANS=5695 53.03952 11233.650391 65.039757 7193.939941 77.03894 33554.140625 79.054863 7638.970215 83.217613 5118.330078 91.054802 300363.0 93.070473 743672.75 95.044067 8143.339844 95.049698 120545.273438 103.054688 444434.875 105.04509 35492.601562 105.070122 10508.629883 107.049454 11013.410156 115.72422 6072.740234 118.065109 15378.759766 119.049347 45806.421875 120.057266 8774.900391 121.065086 10278745.0 135.043961 48077.058594 136.076172 17029.210938 146.048645 9825.540039 146.060089 186774.03125 147.044327 39612.550781 147.080017 10484.110352 149.096161 565302.5625 163.062729 19728.800781 164.070572 4456905.5 165.054565 234608.5 174.065231 8737.650391 174.091248 19385.789062 192.101868 408234.09375 193.085968 1216146.125 208.060486 781112.4375 208.081558 6953.259766 226.070816 38466.980469 236.09169 6933005.5 238.142914 6995.529785 254.101913 23032.320312 282.133759 132172.375 END IONS BEGIN IONS TITLE=CCMSLIB00016282212 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282212 SCANS=5696 55.055191 7598.319824 56.175129 1085.420044 57.070808 28744.970703 60.661961 1470.47998 69.615997 1430.23999 81.868309 1437.599976 83.086403 11085.860352 84.9347 2073.540039 98.984596 15066.320312 101.096573 31741.0 106.778633 1553.849976 116.071007 2037.109985 119.971153 1483.47998 122.01799 1573.310059 125.000137 4934.379883 142.122925 3956.389893 143.010406 14877.230469 144.080887 24393.359375 149.023483 2602.219971 198.189987 1675.369995 199.072983 92225.648438 202.086731 1870.920044 225.088684 2202.350098 243.099304 3756.800049 244.453461 1594.709961 285.454407 1611.569946 299.16156 22203.789062 325.491943 1557.130005 361.234985 2186.709961 399.233276 43971.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016282214 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-8-12(4)15(21)20-14(11(2)3)16(22)19-13(17(23)24)9-6-7-10-18/h11-14H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=XJMHQEGFVLARDC-TTZKSVMKSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282214 SCANS=5697 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282216 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_214.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282216 SCANS=5698 56.014519 1228.650024 56.253521 1087.47998 57.07074 1264.949951 58.675011 1236.699951 65.075073 1298.540039 67.055298 2056.26001 69.070702 12326.429688 70.065941 2059.800049 71.04995 29163.669922 74.024307 1361.449951 82.065742 8259.75 84.081467 5412.709961 85.993553 1474.150024 86.096832 7462.970215 90.055542 7531.459961 90.977287 3560.189941 91.058937 1719.150024 92.554268 2731.060059 98.0606 27492.730469 99.044579 265319.0625 102.055412 7181.669922 103.930939 1489.439941 110.060471 59078.820312 112.07608 44330.0 112.946373 1726.72998 123.03347 1611.170044 129.102417 120127.726562 130.086258 4201.649902 138.12793 3307.629883 158.117477 4695.200195 166.122726 15344.450195 175.144058 17559.109375 181.133362 44990.070312 209.128418 530649.625 227.138931 147357.34375 227.171997 2375.060059 255.169952 30561.630859 262.593079 1690.859985 273.18515 2928.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282218 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)15-6-4-3-5-10(14)13(20)16-8-12(18)19/h9-10H,3-8,14H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)/t10-/m0/s1 INCHIAUX=KFQRPDJYOZJLIM-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282218 SCANS=5699 55.05513 6347.069824 58.065842 2986.01001 70.065979 8656.0 71.061241 10564.219727 72.081482 5297.410156 73.076859 2161.97998 74.024498 13597.540039 77.719597 1359.849976 82.065857 1687.280029 83.060768 1620.349976 84.081612 3712.790039 85.076759 2378.77002 98.060562 115420.273438 98.096764 4146.529785 99.091919 5521.689941 100.075752 2206.320068 100.112556 4516.290039 101.107147 1470.180054 102.055359 29065.689453 103.559067 1358.170044 110.096733 8309.030273 113.941467 1934.829956 116.07093 49035.171875 117.066147 10601.169922 125.107536 26362.189453 127.123207 3100.030029 127.729637 1488.949951 130.086136 2529.830078 142.08638 7463.410156 142.097412 4125.359863 144.080795 21391.259766 144.101868 54138.621094 145.097229 26271.410156 168.113129 207206.1875 170.128815 18420.589844 171.076813 3382.800049 171.112778 4824.870117 196.108124 3056.030029 199.144089 20514.310547 214.119034 15428.089844 214.155228 9152.769531 216.170471 2955.050049 242.14975 601447.8125 271.143738 6334.029785 288.122864 8164.799805 288.191681 40691.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016282220 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_D-isoleucine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)27-23(20(3)6-2)24(29)26-21(4)25(30)31/h20-21,23H,5-19H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t20-,21+,23-/m1/s1 INCHIAUX=JBHYPBMDCUVJPU-FUPPJEDESA-N PUBMED=AP_214.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282220 SCANS=5700 50.530369 1344.560059 51.087379 1543.22998 52.526508 1333.089966 55.055069 3989.76001 55.62616 1317.829956 56.942902 1395.089966 67.055023 3818.26001 69.070442 3979.290039 71.086342 2096.820068 72.081512 6102.560059 78.983994 1416.73999 79.054916 2902.320068 81.070587 13121.490234 83.086121 2577.959961 90.977226 7755.580078 91.054993 3049.889893 93.070686 4149.910156 95.086082 11069.110352 97.065392 3134.149902 97.101646 3836.800049 98.0606 38346.980469 98.15152 1566.160034 99.723167 1574.969971 101.060623 1548.310059 105.069923 2474.699951 107.085693 3551.669922 109.101402 7547.689941 115.086906 88530.0 116.070824 2316.409912 119.085403 2712.110107 121.101593 4079.169922 123.117157 4214.709961 129.347824 1662.329956 133.101166 4534.779785 135.117538 1832.949951 137.132599 2749.22998 144.081238 5965.370117 144.102341 2576.080078 147.116394 3128.560059 149.132812 3926.699951 158.964096 5553.75 160.075882 16380.330078 161.130585 3731.47998 165.162781 2315.330078 175.194336 1743.619995 197.127899 2209.399902 229.04097 1898.5 245.226929 8807.450195 263.236725 7149.589844 334.310577 5438.459961 337.232361 3090.679932 349.320038 6965.560059 351.334686 3617.300049 355.989197 1899.550049 359.266449 1935.880005 359.303375 9452.889648 377.31604 139553.453125 441.243134 5646.990234 441.316284 25626.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016282222 PEPMASS=386.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-7-8-9-10-11-16(24)21-14(12-15(20)23)18(25)22-17(13(2)3)19(26)27/h13-14,17H,4-12H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-,17-/m0/s1 INCHIAUX=UOJLKPZFJWOJLX-YOEHRIQHSA-N PUBMED=AP_214.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282222 SCANS=5701 55.01873 15563.179688 59.52964 1366.650024 64.029716 1357.920044 68.013672 1291.800049 69.070793 1918.130005 92.55349 1956.969971 97.065323 56426.199219 102.055573 9269.290039 113.071838 2095.76001 116.070801 1530.780029 130.08638 7176.859863 133.988083 1826.839966 189.102219 4383.759766 198.123398 26886.009766 244.165161 8884.389648 251.174698 8395.820312 271.143585 3583.699951 290.207794 5923.140137 294.181213 105984.726562 340.223206 13109.429688 371.630188 1993.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016282224 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)16-9(3)13(20)17-10(14(21)22)6-7-11(15)18/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=GUCRRRQOAYAIAX-AGROOBSYSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282224 SCANS=5702 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282226 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-isoleucine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(17(23)24)20-16(22)13(18)8-6-7-9-19-14(21)10-11(2)3/h11-13,15H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15-/m0/s1 INCHIAUX=PYFPFNGHJOGGFQ-YDHLFZDLSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282226 SCANS=5703 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282228 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11+,13-/m1/s1 INCHIAUX=VUYWGCKJUNIHEM-NTZNESFSSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282228 SCANS=5704 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282231 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_214.mzML:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282231 SCANS=5705 60.38377 1301.939941 70.579536 1057.25 78.271072 1338.51001 90.055298 2284.780029 93.070419 2957.360107 103.054482 1457.810059 121.065079 47576.589844 144.081192 2964.850098 149.096115 2095.120117 152.27681 1368.27002 157.30658 1486.839966 164.070633 26089.820312 190.432434 1338.699951 192.100815 2397.26001 193.086105 6196.959961 208.060684 5194.600098 236.091568 45365.929688 268.263519 3842.379883 282.133331 1873.97998 313.32251 2468.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016282233 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_214.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282233 SCANS=5706 62.41753 1378.98999 68.641502 1354.25 86.097107 24173.589844 91.054817 13238.44043 95.049629 4692.200195 111.615044 1390.410034 112.112892 1617.819946 119.049362 21110.240234 121.064163 1788.780029 123.044167 32956.070312 132.102127 22632.25 136.07576 124091.148438 136.13031 1435.170044 144.013504 9400.209961 144.997879 2933.669922 147.044098 20097.910156 165.054611 110321.5625 182.081238 110148.46875 190.347977 1543.180054 212.076218 3738.199951 214.091858 2394.689941 240.231201 1545.52002 257.973267 1526.01001 268.263641 4185.290039 298.551056 1579.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016282235 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282235 SCANS=5707 52.053928 1259.650024 55.01873 1903.329956 62.938019 1037.719971 79.681717 1722.400024 82.945511 1614.5 87.044731 15426.870117 90.977417 2272.290039 92.553268 2974.97998 94.065407 2258.360107 115.039337 10558.830078 115.075531 7564.759766 120.044724 20159.730469 121.064468 2960.790039 130.065369 40858.039062 133.049866 2492.389893 138.091461 2246.360107 143.070404 60011.078125 144.04422 2971.629883 144.080856 23279.259766 146.059723 1791.290039 148.075729 92244.742188 154.064926 2106.070068 158.060104 54688.039062 162.091309 72255.140625 172.075684 42550.289062 173.719147 1558.72998 176.070526 3179.25 185.724655 1806.0 190.086319 82569.40625 200.070786 53705.851562 215.692444 1461.630005 218.081192 142593.71875 234.961075 2669.889893 236.128082 5788.419922 236.165375 2332.629883 240.233002 1895.939941 246.11232 5460.069824 259.07489 1760.0 END IONS BEGIN IONS TITLE=CCMSLIB00016282237 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(13(19)20)15-12(18)9(4)14-11(17)6-8(3)16/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=XQWSGEUXTVWRCL-AGROOBSYSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282237 SCANS=5708 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282239 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282239 SCANS=5709 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282241 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282241 SCANS=5710 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282243 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-2-3-4-8-13(20)17-12(10-19)14(21)18-11(15(22)23)7-5-6-9-16/h11-12,19H,2-10,16H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=ZYROJXSTUGZLLC-RYUDHWBXSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282243 SCANS=5711 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282245 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282245 SCANS=5712 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282248 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282248 SCANS=5713 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282250 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N3O5/c1-9(2)13(15(22)23)18-14(21)11(16)6-4-5-7-17-12(20)8-10(3)19/h9-11,13,19H,4-8,16H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)/t10?,11-,13-/m0/s1 INCHIAUX=BDMDCNJFQRBKNJ-KUNJKIHDSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282250 SCANS=5714 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282252 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282252 SCANS=5715 50.75354 1327.910034 63.3452 1337.75 72.081467 1579.97998 84.081352 4793.22998 86.097038 9774.349609 91.054871 34427.488281 94.702713 1599.469971 95.049683 15200.230469 103.054787 2131.969971 107.049583 3015.01001 107.264038 1571.969971 109.065086 2138.97998 112.11293 1696.800049 118.065193 2918.389893 119.049454 78875.929688 121.065277 4670.069824 123.044296 113689.367188 130.086334 2404.560059 135.925339 1702.420044 136.07576 386867.40625 147.044144 60537.589844 147.055786 3575.139893 147.112885 3548.52002 158.026489 2335.649902 160.07515 3209.169922 165.054672 343763.34375 172.075623 4722.029785 173.139389 1780.910034 175.05249 3382.439941 176.037247 1977.170044 182.081223 344444.78125 186.021759 2528.159912 188.036026 3264.25 200.070068 1838.359985 204.031799 4175.330078 215.806396 1853.109985 230.010147 2046.030029 247.044113 2504.179932 289.120514 7016.75 317.115387 20067.449219 346.175079 2551.929932 363.202454 4178.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016282254 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282254 SCANS=5716 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282256 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-asparagine_L-valine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-7(2)5-10(18)16-11(19)6-9(15)13(20)17-12(8(3)4)14(21)22/h7-9,12H,5-6,15H2,1-4H3,(H,17,20)(H,21,22)(H,16,18,19)/t9-,12-/m0/s1 INCHIAUX=LXSJVMXCHGFALG-CABZTGNLSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282256 SCANS=5717 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282258 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_214.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282258 SCANS=5718 56.014519 1228.650024 56.253521 1087.47998 57.07074 1264.949951 58.675011 1236.699951 65.075073 1298.540039 67.055298 2056.26001 69.070702 12326.429688 70.065941 2059.800049 71.04995 29163.669922 74.024307 1361.449951 82.065742 8259.75 84.081467 5412.709961 85.993553 1474.150024 86.096832 7462.970215 90.055542 7531.459961 90.977287 3560.189941 91.058937 1719.150024 92.554268 2731.060059 98.0606 27492.730469 99.044579 265319.0625 102.055412 7181.669922 103.930939 1489.439941 110.060471 59078.820312 112.07608 44330.0 112.946373 1726.72998 123.03347 1611.170044 129.102417 120127.726562 130.086258 4201.649902 138.12793 3307.629883 158.117477 4695.200195 166.122726 15344.450195 175.144058 17559.109375 181.133362 44990.070312 209.128418 530649.625 227.138931 147357.34375 227.171997 2375.060059 255.169952 30561.630859 262.593079 1690.859985 273.18515 2928.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282260 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_214.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282260 SCANS=5719 58.15514 1148.73999 75.709244 1251.030029 77.736633 1328.48999 81.239563 1482.319946 82.945396 1835.98999 91.054863 4028.179932 93.070343 5661.490234 103.054497 7289.310059 112.075844 2561.409912 121.065086 75660.0625 149.096817 1900.579956 193.086243 4253.620117 232.133896 3089.73999 304.154175 73686.523438 349.152039 7388.140137 END IONS BEGIN IONS TITLE=CCMSLIB00016282262 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O6/c1-6(2)3-9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h6-8,14-15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=WPHNKXQFDQDGKG-YUMQZZPRSA-N PUBMED=AP_214.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282262 SCANS=5720 64.253868 1066.579956 68.684097 1134.170044 70.065941 52311.210938 83.829063 1398.560059 90.055496 3591.550049 91.176483 1208.189941 92.547462 3021.590088 96.04483 1413.47998 98.090813 2595.790039 98.096909 22491.339844 113.071373 17746.279297 114.055328 36260.871094 123.397568 1260.199951 139.049911 3809.899902 141.065598 3623.090088 141.101517 2834.570068 142.086365 271072.375 159.112778 1982.089966 169.09758 3073.929932 185.092377 7298.189941 187.107864 5637.060059 213.086563 3218.959961 231.076416 2024.969971 231.097198 11735.55957 END IONS BEGIN IONS TITLE=CCMSLIB00016282264 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-8-12(4)15(21)19-10-7-6-9-13(18)16(22)20-14(11(2)3)17(23)24/h11-14H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=PZXVSKGIOGDPFJ-TTZKSVMKSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282264 SCANS=5721 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282267 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C16H31N3O4/c1-10(2)9-13(20)19-14(11(3)4)15(21)18-8-6-5-7-12(17)16(22)23/h10-12,14H,5-9,17H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=WYPUDTYWCDKTEY-JSGCOSHPSA-N PUBMED=AP_214.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282267 SCANS=5722 55.055111 1751.290039 61.10392 1291.310059 69.070717 3384.899902 72.08194 1687.209961 79.054817 1619.550049 83.085999 4182.22998 86.09726 1784.589966 93.070648 2351.820068 93.189346 1385.650024 97.101883 1615.26001 98.060593 26011.380859 102.05526 3975.149902 107.085823 3092.27002 110.096893 2411.639893 110.354301 1244.530029 111.080498 2897.0 112.076103 17248.519531 115.087029 7078.799805 116.070953 1932.939941 121.191551 1328.829956 124.11203 1650.900024 125.096481 2088.040039 129.102219 9459.400391 139.075256 6030.910156 144.102036 4047.120117 156.10228 7997.430176 156.839584 1371.72998 158.117523 8255.679688 161.128586 1739.699951 164.111176 1440.680054 170.117249 6783.129883 175.143646 2265.47998 223.179825 2190.959961 239.17421 2628.810059 267.170227 56964.859375 284.196686 56658.179688 313.211273 4664.160156 328.712463 1553.550049 330.123627 4504.759766 330.186584 26051.710938 330.238129 3181.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016282269 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N3O5/c1-10(2)13(18-12(19)7-9-23-3)14(20)17-8-5-4-6-11(16)15(21)22/h10-11,13H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=JRPMBDQMPNCGNX-AAEUAGOBSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282269 SCANS=5723 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282271 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-6-10(2)13(20)18-12(9-19)14(21)17-8-5-4-7-11(16)15(22)23/h10-12,19H,3-9,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10?,11-,12+/m0/s1 INCHIAUX=INZIIABKEMNTPR-GLXQMMQGSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282271 SCANS=5724 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282273 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-14(22)10-9-12(18)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t11-,12-,15-/m0/s1 INCHIAUX=QYWGBDIZUKWGND-HUBLWGQQSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282273 SCANS=5725 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282276 PEPMASS=549.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-threonine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H52N2O6/c1-3-4-5-15-20-26(35)21-16-10-8-6-7-9-11-17-22-28(36)33-29(24(2)34)30(37)32-27(31(38)39)23-25-18-13-12-14-19-25/h12-14,18-19,24,26-27,29,34-35H,3-11,15-17,20-23H2,1-2H3,(H,32,37)(H,33,36)(H,38,39)/t24-,26?,27+,29+/m1/s1 INCHIAUX=VIVMQGFYVHNOQO-ZHHYXWTHSA-N PUBMED=AP_214.mzML:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282276 SCANS=5726 50.507118 1519.130005 55.189671 1614.72998 55.634411 1731.930054 59.84341 2105.310059 63.01236 1774.839966 67.055023 4177.009766 69.070587 5572.930176 79.054901 4513.52002 79.445587 1879.630005 81.070557 16917.109375 83.086197 3955.280029 86.097069 2814.040039 91.054939 6068.580078 93.070648 20180.970703 95.086098 20549.529297 102.055588 5160.509766 105.070389 23395.800781 107.085991 23745.699219 109.101723 16311.509766 112.076149 9713.69043 117.069687 4602.490234 119.085762 26621.150391 121.101486 28944.560547 123.117088 18075.490234 129.102463 41461.578125 130.087097 2528.669922 131.08548 15688.169922 133.10141 29487.839844 135.117004 17420.019531 137.132538 2532.719971 143.086014 5195.560059 144.081085 5896.890137 145.101273 25179.910156 147.116959 29715.400391 147.233948 2222.429932 149.132507 58184.519531 157.101395 6275.540039 158.117706 4764.569824 159.116898 31591.330078 161.132507 20282.439453 163.147507 11127.990234 171.116928 8203.580078 173.132507 25511.490234 175.1474 69820.507812 177.163757 2661.669922 185.131729 9193.160156 187.148315 18241.169922 189.164215 12431.610352 197.132568 3631.879883 199.148422 11136.509766 200.107605 5885.910156 201.110107 4266.879883 201.163528 26654.179688 203.179108 2299.25 213.163818 13175.839844 215.179443 12783.959961 217.194138 2415.850098 225.162521 2283.949951 227.045853 2308.610107 227.178528 10356.5 241.194977 3566.780029 252.12059 6502.740234 253.195175 13947.900391 254.202637 2637.429932 255.21077 96208.179688 265.190491 2951.459961 277.19165 7172.509766 283.241943 127788.09375 293.226501 7180.540039 301.25235 6053.879883 311.237244 19088.759766 320.256134 8695.110352 329.247589 30797.460938 390.851318 2397.610107 439.332001 179491.46875 457.342285 46982.441406 485.33078 75448.84375 503.347626 115213.046875 531.378967 26970.009766 549.388611 19084.980469 567.436768 2720.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016282278 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282278 SCANS=5727 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016282280 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282280 SCANS=5728 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016282282 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_214.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282282 SCANS=5729 70.065933 96415.78125 86.096809 2373.209961 90.055458 4728.419922 91.058868 2215.719971 92.553848 2491.629883 96.392067 1219.689941 101.763977 1205.219971 116.07093 415016.625 122.027184 2984.719971 151.983398 4314.27002 156.98671 1215.959961 172.060455 1989.079956 176.423187 1522.380005 238.594208 1322.839966 250.072968 1536.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016282284 PEPMASS=549.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H52N2O6/c1-3-4-5-15-20-26(35)21-16-10-8-6-7-9-11-17-22-28(36)32-27(23-25-18-13-12-14-19-25)30(37)33-29(24(2)34)31(38)39/h12-14,18-19,24,26-27,29,34-35H,3-11,15-17,20-23H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)/t24-,26?,27+,29+/m1/s1 INCHIAUX=VEGMVIZEVGUBDR-ZHHYXWTHSA-N PUBMED=AP_214.mzML:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282284 SCANS=5730 50.507118 1519.130005 55.189671 1614.72998 55.634411 1731.930054 59.84341 2105.310059 63.01236 1774.839966 67.055023 4177.009766 69.070587 5572.930176 79.054901 4513.52002 79.445587 1879.630005 81.070557 16917.109375 83.086197 3955.280029 86.097069 2814.040039 91.054939 6068.580078 93.070648 20180.970703 95.086098 20549.529297 102.055588 5160.509766 105.070389 23395.800781 107.085991 23745.699219 109.101723 16311.509766 112.076149 9713.69043 117.069687 4602.490234 119.085762 26621.150391 121.101486 28944.560547 123.117088 18075.490234 129.102463 41461.578125 130.087097 2528.669922 131.08548 15688.169922 133.10141 29487.839844 135.117004 17420.019531 137.132538 2532.719971 143.086014 5195.560059 144.081085 5896.890137 145.101273 25179.910156 147.116959 29715.400391 147.233948 2222.429932 149.132507 58184.519531 157.101395 6275.540039 158.117706 4764.569824 159.116898 31591.330078 161.132507 20282.439453 163.147507 11127.990234 171.116928 8203.580078 173.132507 25511.490234 175.1474 69820.507812 177.163757 2661.669922 185.131729 9193.160156 187.148315 18241.169922 189.164215 12431.610352 197.132568 3631.879883 199.148422 11136.509766 200.107605 5885.910156 201.110107 4266.879883 201.163528 26654.179688 203.179108 2299.25 213.163818 13175.839844 215.179443 12783.959961 217.194138 2415.850098 225.162521 2283.949951 227.045853 2308.610107 227.178528 10356.5 241.194977 3566.780029 252.12059 6502.740234 253.195175 13947.900391 254.202637 2637.429932 255.21077 96208.179688 265.190491 2951.459961 277.19165 7172.509766 283.241943 127788.09375 293.226501 7180.540039 301.25235 6053.879883 311.237244 19088.759766 320.256134 8695.110352 329.247589 30797.460938 390.851318 2397.610107 439.332001 179491.46875 457.342285 46982.441406 485.33078 75448.84375 503.347626 115213.046875 531.378967 26970.009766 549.388611 19084.980469 567.436768 2720.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016282287 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-serine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-6-10(2)13(20)17-8-5-4-7-11(16)14(21)18-12(9-19)15(22)23/h10-12,19H,3-9,16H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t10?,11-,12-/m0/s1 INCHIAUX=POONVOICAOCUTR-RAMGSTBQSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282287 SCANS=5731 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282289 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_214.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282289 SCANS=5732 58.15514 1148.73999 75.709244 1251.030029 77.736633 1328.48999 81.239563 1482.319946 82.945396 1835.98999 91.054863 4028.179932 93.070343 5661.490234 103.054497 7289.310059 112.075844 2561.409912 121.065086 75660.0625 149.096817 1900.579956 193.086243 4253.620117 232.133896 3089.73999 304.154175 73686.523438 349.152039 7388.140137 END IONS BEGIN IONS TITLE=CCMSLIB00016282291 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_214.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282291 SCANS=5733 56.014519 1228.650024 56.253521 1087.47998 57.07074 1264.949951 58.675011 1236.699951 65.075073 1298.540039 67.055298 2056.26001 69.070702 12326.429688 70.065941 2059.800049 71.04995 29163.669922 74.024307 1361.449951 82.065742 8259.75 84.081467 5412.709961 85.993553 1474.150024 86.096832 7462.970215 90.055542 7531.459961 90.977287 3560.189941 91.058937 1719.150024 92.554268 2731.060059 98.0606 27492.730469 99.044579 265319.0625 102.055412 7181.669922 103.930939 1489.439941 110.060471 59078.820312 112.07608 44330.0 112.946373 1726.72998 123.03347 1611.170044 129.102417 120127.726562 130.086258 4201.649902 138.12793 3307.629883 158.117477 4695.200195 166.122726 15344.450195 175.144058 17559.109375 181.133362 44990.070312 209.128418 530649.625 227.138931 147357.34375 227.171997 2375.060059 255.169952 30561.630859 262.593079 1690.859985 273.18515 2928.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282293 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282293 SCANS=5734 54.065109 1063.839966 55.055328 1354.420044 72.082024 1687.349976 75.6614 1293.73999 81.070549 1513.800049 83.049889 11236.80957 100.076263 1545.73999 115.054802 2366.570068 121.100594 1611.630005 128.108307 1317.790039 132.081482 2954.429932 144.081299 1292.890015 159.068405 5019.240234 159.968582 1318.26001 160.075699 48708.289062 188.107559 5040.509766 204.065582 1935.219971 232.096802 64876.960938 242.118225 3362.27002 249.12413 6166.419922 277.218048 2363.75 291.082336 1641.609985 295.228394 1832.420044 314.138885 6638.299805 331.165436 7775.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016282295 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282295 SCANS=5735 51.024181 1533.920044 54.245041 1427.099976 64.488907 1414.969971 68.215302 1539.819946 75.840698 1546.52002 79.055061 6712.569824 90.844833 2028.030029 91.054893 7577.140137 92.554062 5205.330078 93.070396 12041.799805 95.049477 3870.97998 103.054741 80902.1875 107.049667 24949.960938 109.266983 1695.910034 112.97998 1896.22998 118.064987 2336.159912 120.081093 1823792.875 131.049301 49034.199219 136.955704 2001.660034 142.568909 2095.159912 149.059814 48122.039062 164.920181 3514.409912 166.086319 1014230.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016282297 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282297 SCANS=5736 53.33448 1163.51001 61.432209 1270.390015 67.386391 1462.569946 71.950363 1377.290039 72.902023 1389.75 76.032127 1518.199951 78.314873 1227.02002 88.637466 1368.689941 92.547897 1878.069946 106.497871 1209.170044 118.81427 1382.310059 160.076126 7438.259766 188.068268 81428.921875 209.131866 1457.51001 280.718506 1788.23999 343.299133 1658.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016282299 PEPMASS=338.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H27N3O4/c1-2-3-4-10-15(21)19-11-6-5-8-13(18)16(22)20-12-7-9-14(20)17(23)24/h1,13-14H,3-12,18H2,(H,19,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=VXNSJCWHVBYJJW-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282299 SCANS=5737 51.452728 1204.599976 58.253971 1179.439941 61.07819 1492.140015 69.070518 2602.939941 86.097221 2390.360107 93.07019 1474.910034 102.055099 1699.130005 107.391747 1325.050049 112.076187 11562.910156 121.065002 35946.160156 129.102615 30440.449219 130.086212 2120.709961 136.181549 1660.47998 138.091553 11122.620117 138.964767 1457.72998 155.081161 2480.080078 158.117371 2238.909912 164.071823 1650.97998 175.144302 11322.259766 190.34166 1504.680054 201.123444 4075.949951 231.716446 1579.920044 272.592499 1514.819946 292.166351 18818.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016282301 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282301 SCANS=5738 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016282304 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282304 SCANS=5739 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016282306 PEPMASS=372.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)20-13(10-11-14(19)22)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=DTUCGROCERYITO-BBRMVZONSA-N PUBMED=AP_214.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282306 SCANS=5740 55.055099 4220.740234 57.75222 1235.969971 66.065376 1407.920044 74.0243 2757.649902 74.09053 1510.72998 86.146423 1413.300049 88.343002 1301.579956 90.749557 1399.839966 92.554138 3978.040039 93.770264 1453.670044 98.060593 6538.100098 102.055588 14601.610352 113.071533 10326.450195 119.310448 1442.819946 127.087082 3434.580078 130.086151 12259.629883 140.106888 7421.310059 144.101685 2607.610107 155.117905 12411.280273 197.128494 1936.420044 198.123856 71056.59375 227.139313 3200.689941 237.159958 6525.609863 244.165863 8082.169922 280.165527 98614.453125 288.499054 1864.390015 290.208649 7491.669922 326.20755 16115.759766 357.253143 1636.849976 372.249023 3662.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282308 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)20-13(10-11-14(19)22)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=DTUCGROCERYITO-BBRMVZONSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282308 SCANS=5741 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016282310 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282310 SCANS=5742 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282313 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)14(19)17-8-6-7-11(17)13(18)16-12(9(2)3)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=ZPZFHIQCAUZPHP-AMYKANGRSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282313 SCANS=5743 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282315 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-glutamine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)26-19(2)23(30)27-22(29)18-17-20(25)24(31)32/h19-20H,3-18,25H2,1-2H3,(H,26,28)(H,31,32)(H,27,29,30)/t19-,20-/m0/s1 INCHIAUX=ZIGREPRHGQGCDM-PMACEKPBSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282315 SCANS=5744 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016282317 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-WUFINQPMSA-N PUBMED=AP_214.mzML:scan:3304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282317 SCANS=5745 56.01273 1690.349976 67.26239 1694.359985 70.065903 2256.75 71.086342 2575.040039 72.081352 4458.27002 80.521797 1856.800049 84.082123 2362.469971 98.060631 6463.910156 98.466148 1923.400024 101.071564 2460.620117 113.071442 21125.369141 122.542587 1974.0 123.717728 1767.72998 127.086807 6871.410156 130.086716 5496.160156 131.321808 1752.77002 145.060532 4428.810059 154.133179 2340.429932 155.117935 49074.261719 156.101868 3329.939941 172.145264 1929.280029 173.09201 7494.600098 198.123795 164402.828125 199.1073 3595.639893 227.139008 25613.0 227.363663 1970.300049 240.820038 1872.599976 244.165634 38148.039062 290.207489 3464.98999 305.847565 2016.800049 324.326263 12379.839844 338.340942 8926.209961 464.382568 2968.98999 510.353973 2966.340088 510.427063 41787.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016282319 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-15-12-11-13-17(22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=VMHBLVHCYMJWSF-AOIWGVFYSA-N PUBMED=AP_214.mzML:scan:2919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282319 SCANS=5746 53.28569 1401.949951 54.960979 1503.319946 55.055241 2348.73999 55.781952 1408.77002 56.01437 1649.51001 57.070839 44708.5 58.06599 3276.810059 67.054947 3526.840088 67.79184 1714.48999 70.066254 2260.709961 72.081444 7294.950195 74.024483 17265.109375 84.081451 6278.5 98.06057 16209.360352 100.112846 2986.620117 101.071259 2840.310059 102.055458 128931.132812 109.101677 13594.919922 113.063667 2747.389893 113.07132 38537.308594 116.070839 21309.609375 119.08593 12485.540039 120.089127 6457.069824 127.086861 15531.910156 127.11203 55350.070312 129.102097 2164.330078 130.086426 129717.632812 144.081299 4768.47998 144.102066 20343.410156 147.113403 1890.609985 149.496002 1929.160034 155.117844 70252.84375 173.128464 1835.25 184.169785 19430.529297 198.123764 477195.875 199.107742 8417.75 201.15976 4210.310059 226.15506 2304.530029 227.138321 14385.55957 244.165588 171094.953125 267.919708 2161.780029 273.180969 4086.01001 281.222412 44968.050781 290.174683 3921.75 290.207336 91736.617188 324.228058 571299.0 327.264221 12340.740234 370.270081 72582.1875 416.311066 6601.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016282322 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282322 SCANS=5747 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282324 PEPMASS=372.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-16(12(2)3)17(24)21-15(23)11-10-13(19)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,20,22)(H,25,26)(H,21,23,24)/t13-,16-/m0/s1 INCHIAUX=HZXINXJLKORQAQ-BBRMVZONSA-N PUBMED=AP_214.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282324 SCANS=5748 55.055099 4220.740234 57.75222 1235.969971 66.065376 1407.920044 74.0243 2757.649902 74.09053 1510.72998 86.146423 1413.300049 88.343002 1301.579956 90.749557 1399.839966 92.554138 3978.040039 93.770264 1453.670044 98.060593 6538.100098 102.055588 14601.610352 113.071533 10326.450195 119.310448 1442.819946 127.087082 3434.580078 130.086151 12259.629883 140.106888 7421.310059 144.101685 2607.610107 155.117905 12411.280273 197.128494 1936.420044 198.123856 71056.59375 227.139313 3200.689941 237.159958 6525.609863 244.165863 8082.169922 280.165527 98614.453125 288.499054 1864.390015 290.208649 7491.669922 326.20755 16115.759766 357.253143 1636.849976 372.249023 3662.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282326 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-16(12(2)3)17(24)21-15(23)11-10-13(19)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,20,22)(H,25,26)(H,21,23,24)/t13-,16-/m0/s1 INCHIAUX=HZXINXJLKORQAQ-BBRMVZONSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282326 SCANS=5749 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016282328 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)16-10(6-4-5-7-15)13(20)17-11(8-18)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=FIKWYGFTALFTNQ-HJUGMNLHSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282328 SCANS=5750 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282330 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282330 SCANS=5751 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282332 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(7-5-6-10-18)19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=VOELNUROGOJMGQ-WHOFXGATSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282332 SCANS=5752 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282334 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282334 SCANS=5753 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282336 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(13(18)19)15-12(17)9(3)14-11(16)5-6-20-4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MZTZZCDWPOZVSO-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282336 SCANS=5754 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282338 PEPMASS=584.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)36-30(28-37)32(39)35-27-24-23-25-29(34)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30+/m0/s1 INCHIAUX=YSTIVFNZQVPURF-XZWHSSHBSA-N PUBMED=AP_214.mzML:scan:3360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282338 SCANS=5755 55.847912 1659.589966 64.928886 1671.939941 67.408836 2024.420044 78.796898 2063.100098 81.502129 1702.540039 83.801529 1688.540039 92.554672 2847.25 94.227013 2009.0 102.055367 8543.660156 103.397087 1815.26001 111.884071 2398.449951 113.071449 2411.679932 130.086456 5944.919922 155.117752 3712.77002 198.123917 19391.519531 212.103806 2068.48999 244.165237 11428.910156 290.207306 7901.52002 330.66748 2564.870117 380.476654 2186.550049 449.410919 3082.080078 487.468506 2640.070068 492.415741 33868.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016282341 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-valine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H31N3O4/c1-10(2)9-13(20)18-12(7-5-6-8-17)15(21)19-14(11(3)4)16(22)23/h10-12,14H,5-9,17H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=SJIMCULLNZXINH-JSGCOSHPSA-N PUBMED=AP_214.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282341 SCANS=5756 55.055111 1751.290039 61.10392 1291.310059 69.070717 3384.899902 72.08194 1687.209961 79.054817 1619.550049 83.085999 4182.22998 86.09726 1784.589966 93.070648 2351.820068 93.189346 1385.650024 97.101883 1615.26001 98.060593 26011.380859 102.05526 3975.149902 107.085823 3092.27002 110.096893 2411.639893 110.354301 1244.530029 111.080498 2897.0 112.076103 17248.519531 115.087029 7078.799805 116.070953 1932.939941 121.191551 1328.829956 124.11203 1650.900024 125.096481 2088.040039 129.102219 9459.400391 139.075256 6030.910156 144.102036 4047.120117 156.10228 7997.430176 156.839584 1371.72998 158.117523 8255.679688 161.128586 1739.699951 164.111176 1440.680054 170.117249 6783.129883 175.143646 2265.47998 223.179825 2190.959961 239.17421 2628.810059 267.170227 56964.859375 284.196686 56658.179688 313.211273 4664.160156 328.712463 1553.550049 330.123627 4504.759766 330.186584 26051.710938 330.238129 3181.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016282343 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-NSOVKSMOSA-N PUBMED=AP_214.mzML:scan:3304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282343 SCANS=5757 56.01273 1690.349976 67.26239 1694.359985 70.065903 2256.75 71.086342 2575.040039 72.081352 4458.27002 80.521797 1856.800049 84.082123 2362.469971 98.060631 6463.910156 98.466148 1923.400024 101.071564 2460.620117 113.071442 21125.369141 122.542587 1974.0 123.717728 1767.72998 127.086807 6871.410156 130.086716 5496.160156 131.321808 1752.77002 145.060532 4428.810059 154.133179 2340.429932 155.117935 49074.261719 156.101868 3329.939941 172.145264 1929.280029 173.09201 7494.600098 198.123795 164402.828125 199.1073 3595.639893 227.139008 25613.0 227.363663 1970.300049 240.820038 1872.599976 244.165634 38148.039062 290.207489 3464.98999 305.847565 2016.800049 324.326263 12379.839844 338.340942 8926.209961 464.382568 2968.98999 510.353973 2966.340088 510.427063 41787.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016282345 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=KKMRUGMZQROGKY-NSOVKSMOSA-N PUBMED=AP_214.mzML:scan:3304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282345 SCANS=5758 56.01273 1690.349976 67.26239 1694.359985 70.065903 2256.75 71.086342 2575.040039 72.081352 4458.27002 80.521797 1856.800049 84.082123 2362.469971 98.060631 6463.910156 98.466148 1923.400024 101.071564 2460.620117 113.071442 21125.369141 122.542587 1974.0 123.717728 1767.72998 127.086807 6871.410156 130.086716 5496.160156 131.321808 1752.77002 145.060532 4428.810059 154.133179 2340.429932 155.117935 49074.261719 156.101868 3329.939941 172.145264 1929.280029 173.09201 7494.600098 198.123795 164402.828125 199.1073 3595.639893 227.139008 25613.0 227.363663 1970.300049 240.820038 1872.599976 244.165634 38148.039062 290.207489 3464.98999 305.847565 2016.800049 324.326263 12379.839844 338.340942 8926.209961 464.382568 2968.98999 510.353973 2966.340088 510.427063 41787.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016282348 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12+,14-/m1/s1 INCHIAUX=HLKUDVPMCGKFHO-VFJKSUPXSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282348 SCANS=5759 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282350 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282350 SCANS=5760 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016282352 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282352 SCANS=5761 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016282354 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282354 SCANS=5762 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282357 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282357 SCANS=5763 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282359 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-14(10-8-9-12-19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=SIPMWGLAYMTEHZ-YCPHGPKFSA-N PUBMED=AP_214.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282359 SCANS=5764 55.11972 1226.640015 57.070911 1775.030029 57.395931 1285.02002 66.946503 1283.439941 68.197937 1263.680054 76.641197 1528.920044 85.065804 2764.590088 88.860336 1461.790039 98.060829 3031.379883 102.055603 6919.279785 109.061256 1553.069946 113.071259 9196.919922 123.616707 1504.040039 125.152802 1364.959961 128.645798 1597.390015 130.086517 5067.529785 142.122711 17048.230469 155.117599 16764.369141 155.128357 1651.339966 178.019577 1713.280029 184.074265 1634.170044 195.108536 1823.050049 197.67012 1454.560059 198.123718 97025.492188 199.107925 2132.060059 227.138962 4174.759766 244.165588 13841.879883 247.35994 1539.22998 282.181976 17035.759766 290.206299 3337.75 328.222229 14598.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016282361 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_214.mzML:scan:2877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282361 SCANS=5765 53.04771 4203.390137 53.216148 4931.02002 56.011959 6033.97998 56.01432 9651.849609 59.3568 5310.609863 63.02433 4748.149902 69.07074 24576.5 77.291748 4618.049805 89.038986 8154.910156 89.060677 4916.52002 93.927177 5561.129883 107.996773 5140.160156 112.075569 6225.660156 115.04216 5780.390137 116.049759 41625.179688 118.065277 11178.110352 128.049652 55620.539062 129.650177 5045.5 134.060379 16404.390625 143.060562 45737.78125 144.044464 1526339.25 146.060059 154943.328125 155.059952 7205.200195 161.047897 10089.879883 162.054504 73515.007812 167.225464 4839.089844 171.055267 100786.898438 172.039276 12809.799805 174.054993 106870.226562 187.050171 340224.90625 199.050201 3143226.5 213.065506 8162.720215 217.061371 47439.890625 240.231674 7811.470215 241.235291 22361.320312 255.112671 364067.625 272.138947 27581.960938 298.118439 824430.25 316.128326 14304.219727 326.556732 5789.189941 344.850372 7531.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016282363 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=JOWHBSKHXAFPEI-OSAQELSMSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282363 SCANS=5766 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282365 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-glutamine_L-alanine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)27-22(29)18-17-20(25)23(30)26-19(2)24(31)32/h19-20H,3-18,25H2,1-2H3,(H,26,30)(H,31,32)(H,27,28,29)/t19-,20-/m0/s1 INCHIAUX=OEVHKKNWHWESNN-PMACEKPBSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282365 SCANS=5767 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016282367 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=KNCRWSJEUJUKEB-KGYLQXTDSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282367 SCANS=5768 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282369 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12-,14-/m0/s1 INCHIAUX=LDJNPRVZSFUVRG-XVXXKJFYSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282369 SCANS=5769 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282371 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_214.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282371 SCANS=5770 52.053928 1259.650024 55.01873 1903.329956 62.938019 1037.719971 79.681717 1722.400024 82.945511 1614.5 87.044731 15426.870117 90.977417 2272.290039 92.553268 2974.97998 94.065407 2258.360107 115.039337 10558.830078 115.075531 7564.759766 120.044724 20159.730469 121.064468 2960.790039 130.065369 40858.039062 133.049866 2492.389893 138.091461 2246.360107 143.070404 60011.078125 144.04422 2971.629883 144.080856 23279.259766 146.059723 1791.290039 148.075729 92244.742188 154.064926 2106.070068 158.060104 54688.039062 162.091309 72255.140625 172.075684 42550.289062 173.719147 1558.72998 176.070526 3179.25 185.724655 1806.0 190.086319 82569.40625 200.070786 53705.851562 215.692444 1461.630005 218.081192 142593.71875 234.961075 2669.889893 236.128082 5788.419922 236.165375 2332.629883 240.233002 1895.939941 246.11232 5460.069824 259.07489 1760.0 END IONS BEGIN IONS TITLE=CCMSLIB00016282374 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=RQAOFIAJZSZKTK-AAEUAGOBSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282374 SCANS=5771 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282376 PEPMASS=584.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)36-30(28-37)32(39)35-27-24-23-25-29(34)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=YSTIVFNZQVPURF-KYJUHHDHSA-N PUBMED=AP_214.mzML:scan:3360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282376 SCANS=5772 55.847912 1659.589966 64.928886 1671.939941 67.408836 2024.420044 78.796898 2063.100098 81.502129 1702.540039 83.801529 1688.540039 92.554672 2847.25 94.227013 2009.0 102.055367 8543.660156 103.397087 1815.26001 111.884071 2398.449951 113.071449 2411.679932 130.086456 5944.919922 155.117752 3712.77002 198.123917 19391.519531 212.103806 2068.48999 244.165237 11428.910156 290.207306 7901.52002 330.66748 2564.870117 380.476654 2186.550049 449.410919 3082.080078 487.468506 2640.070068 492.415741 33868.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016282378 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-10(6-4-5-8-15)13(20)17-11(9-18)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=ZWUQKJLJRJTYIR-HFCJNZDQSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282378 SCANS=5773 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282380 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=HLKUDVPMCGKFHO-XVXXKJFYSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282380 SCANS=5774 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282382 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(13(18)19)15-12(17)9(3)14-10(16)6-7-20-4/h8-9,11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=GYRKHUMCHSSAOK-QXEWZRGKSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282382 SCANS=5775 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282384 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)17-10(2)13(20)16-8-4-3-5-11(15)14(21)22/h10-11H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=RPGFGNQBGYKQHT-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282384 SCANS=5776 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282386 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282386 SCANS=5777 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282388 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282388 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282388 SCANS=5778 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282391 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282391 SCANS=5779 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282393 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-4-5-6-10-14(21)19-13(9-7-8-11-18)16(22)20-15(12(2)3)17(23)24/h12-13,15H,4-11,18H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=UIWJDNQHUMIOIF-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282393 SCANS=5780 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282395 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282395 SCANS=5781 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282397 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282397 SCANS=5782 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282399 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_214.mzML:scan:3547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282399 SCANS=5783 58.126808 1981.290039 59.18079 1706.579956 72.045174 7150.850098 74.097076 8386.280273 95.085999 2727.179932 100.076103 18197.080078 107.341881 1986.939941 139.876709 2169.360107 142.122986 3723.689941 156.137802 2697.320068 336.325958 115839.71875 350.342834 4174.470215 542.640503 2561.419922 655.958252 2428.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016282401 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-asparagine_L-valine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H43N3O5/c1-16(2)13-11-9-7-5-6-8-10-12-14-20(28)25-18(15-19(24)27)22(29)26-21(17(3)4)23(30)31/h16-18,21H,5-15H2,1-4H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,21-/m0/s1 INCHIAUX=OEGFIBXMCMDAOK-RXVVDRJESA-N PUBMED=AP_214.mzML:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282401 SCANS=5784 55.05518 2284.820068 63.72673 1542.819946 66.044823 1736.839966 66.473869 1647.189941 67.054932 6092.540039 69.070587 6667.830078 72.081703 2819.830078 74.024231 5766.569824 79.054779 5066.140137 80.510094 1382.619995 81.070831 2358.399902 83.08622 4074.070068 83.84095 1402.849976 86.785797 1807.26001 90.414139 1647.0 93.070587 11365.240234 94.790604 1705.5 97.065247 3207.26001 98.060631 7426.399902 102.048943 3198.969971 102.055458 42872.308594 107.086014 9913.099609 109.101883 1869.369995 111.0812 2240.810059 113.071404 18499.009766 116.070877 6170.700195 125.095901 2558.050049 127.087059 4994.680176 130.086517 42050.070312 135.116852 22578.380859 144.08107 4061.889893 144.102112 4618.080078 146.023819 2792.939941 153.127365 2773.72998 155.117889 29002.310547 156.138077 4303.700195 158.800446 1775.219971 178.003845 1970.01001 184.169067 2748.040039 198.123779 150848.125 199.108215 3165.139893 201.159744 2493.389893 210.185257 6075.009766 217.144318 2299.139893 219.871918 1722.589966 227.139313 5988.069824 244.165726 49050.359375 244.188934 1635.719971 290.20755 31733.150391 298.251221 1772.48999 307.237762 11882.870117 350.243835 178840.890625 353.276215 3274.97998 396.285065 14700.0 424.514313 1781.439941 442.128418 2537.360107 442.272797 3786.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016282403 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C16H31N3O4/c1-2-3-4-5-6-10-14(20)18-11-8-7-9-13(17)16(23)19-12-15(21)22/h13H,2-12,17H2,1H3,(H,18,20)(H,19,23)(H,21,22)/t13-/m0/s1 INCHIAUX=BUCWWQHUFOANIF-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282403 SCANS=5785 55.055111 1751.290039 61.10392 1291.310059 69.070717 3384.899902 72.08194 1687.209961 79.054817 1619.550049 83.085999 4182.22998 86.09726 1784.589966 93.070648 2351.820068 93.189346 1385.650024 97.101883 1615.26001 98.060593 26011.380859 102.05526 3975.149902 107.085823 3092.27002 110.096893 2411.639893 110.354301 1244.530029 111.080498 2897.0 112.076103 17248.519531 115.087029 7078.799805 116.070953 1932.939941 121.191551 1328.829956 124.11203 1650.900024 125.096481 2088.040039 129.102219 9459.400391 139.075256 6030.910156 144.102036 4047.120117 156.10228 7997.430176 156.839584 1371.72998 158.117523 8255.679688 161.128586 1739.699951 164.111176 1440.680054 170.117249 6783.129883 175.143646 2265.47998 223.179825 2190.959961 239.17421 2628.810059 267.170227 56964.859375 284.196686 56658.179688 313.211273 4664.160156 328.712463 1553.550049 330.123627 4504.759766 330.186584 26051.710938 330.238129 3181.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016282405 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282405 SCANS=5786 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282408 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282408 SCANS=5787 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282410 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-glutamine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H45N3O5/c1-17(2)13-11-9-7-5-6-8-10-12-14-20(28)26-21(29)16-15-19(25)23(30)27-22(18(3)4)24(31)32/h17-19,22H,5-16,25H2,1-4H3,(H,27,30)(H,31,32)(H,26,28,29)/t19-,22-/m0/s1 INCHIAUX=CGQJKOPMURJZMO-UGKGYDQZSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282410 SCANS=5788 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016282412 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_214.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282412 SCANS=5789 62.41753 1378.98999 68.641502 1354.25 86.097107 24173.589844 91.054817 13238.44043 95.049629 4692.200195 111.615044 1390.410034 112.112892 1617.819946 119.049362 21110.240234 121.064163 1788.780029 123.044167 32956.070312 132.102127 22632.25 136.07576 124091.148438 136.13031 1435.170044 144.013504 9400.209961 144.997879 2933.669922 147.044098 20097.910156 165.054611 110321.5625 182.081238 110148.46875 190.347977 1543.180054 212.076218 3738.199951 214.091858 2394.689941 240.231201 1545.52002 257.973267 1526.01001 268.263641 4185.290039 298.551056 1579.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016282414 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-threonine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O6/c1-6(11(17)18)12-10(16)9(7(2)14)13-8(15)4-5-19-3/h6-7,9,14H,4-5H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/t6-,7+,9-/m0/s1 INCHIAUX=OQLIFZJKAUXKIQ-OOZYFLPDSA-N PUBMED=AP_214.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282414 SCANS=5790 64.253868 1066.579956 68.684097 1134.170044 70.065941 52311.210938 83.829063 1398.560059 90.055496 3591.550049 91.176483 1208.189941 92.547462 3021.590088 96.04483 1413.47998 98.090813 2595.790039 98.096909 22491.339844 113.071373 17746.279297 114.055328 36260.871094 123.397568 1260.199951 139.049911 3809.899902 141.065598 3623.090088 141.101517 2834.570068 142.086365 271072.375 159.112778 1982.089966 169.09758 3073.929932 185.092377 7298.189941 187.107864 5637.060059 213.086563 3218.959961 231.076416 2024.969971 231.097198 11735.55957 END IONS BEGIN IONS TITLE=CCMSLIB00016282416 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_214.mzML:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282416 SCANS=5791 56.415138 1146.790039 71.086243 3789.199951 74.024391 1638.73999 88.112923 2409.76001 89.060303 4331.27002 97.665337 1697.589966 98.060631 4643.040039 99.080841 8208.740234 102.055397 14978.040039 113.07151 10038.120117 116.070976 1870.349976 127.086487 3045.52002 129.73114 1467.209961 130.086456 10820.799805 133.086197 2003.780029 144.101807 2371.939941 155.118057 15636.419922 156.13829 15019.519531 162.091599 2595.899902 172.076096 4489.470215 173.90889 1871.099976 189.102356 19014.810547 198.123749 105695.46875 199.10817 4686.549805 200.07077 3842.280029 227.138229 2413.25 244.165497 20634.820312 253.191467 6756.839844 259.109039 1551.170044 273.157532 3130.120117 287.175293 4196.200195 290.207428 8331.230469 296.196869 55417.660156 342.23819 12537.719727 388.25943 4373.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016282418 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_214.mzML:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282418 SCANS=5792 58.34304 1284.219971 60.616562 1481.849976 61.546131 1356.640015 69.941467 1524.619995 71.086418 7755.169922 72.081528 6397.02002 76.750282 1381.51001 77.854309 1468.920044 78.299316 1501.170044 89.060318 3524.169922 92.554367 1588.949951 99.081001 3398.209961 102.055511 9916.040039 107.552307 1567.849976 110.034912 1445.030029 113.071373 13140.900391 123.239517 1876.800049 127.086807 6320.569824 130.08606 7580.930176 133.086395 3040.649902 145.060989 5623.759766 155.105103 2489.100098 155.117889 49075.058594 158.19931 1623.619995 170.154114 10937.769531 172.14444 5751.47998 173.091507 8297.919922 173.127686 1669.099976 177.113373 2315.73999 198.123825 108415.023438 227.138733 35743.53125 244.16597 42917.820312 244.190903 1943.459961 290.206177 3046.97998 296.196869 8456.849609 342.238556 42682.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016282420 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_214.mzML:scan:2147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282420 SCANS=5793 55.124691 1455.630005 57.38311 1453.790039 71.086273 25070.980469 74.024323 9226.549805 84.081688 2205.75 89.060532 4593.799805 97.35257 1436.069946 98.060371 7751.459961 99.080902 24439.279297 99.086708 1981.469971 102.055397 63145.921875 108.685272 1621.910034 110.409073 1460.25 113.071342 13281.719727 116.070801 12069.5 127.086983 4259.709961 130.086441 58298.730469 130.095703 3358.719971 132.897934 1565.060059 133.086716 2389.27002 139.313339 1675.76001 140.384613 1644.439941 144.10202 9060.099609 155.11792 25142.089844 155.129868 1925.920044 156.138077 16101.209961 156.147934 1497.5 160.534912 1909.819946 177.113342 2390.639893 198.123672 173024.8125 199.108002 5192.359863 201.159973 2934.159912 227.139725 5715.330078 244.165436 86125.226562 253.191147 12519.5 290.207062 55072.820312 290.237671 2954.379883 296.196655 179948.671875 299.234039 3476.22998 311.182709 1625.72998 342.238647 34128.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016282422 PEPMASS=514.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H55N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(33)31-26(23(2)32)27(34)30-22-19-18-20-24(29)28(35)36/h23-24,26,32H,3-22,29H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)/t23-,24+,26+/m1/s1 INCHIAUX=JQWXEDQAWYUHNX-USZFVNFHSA-N PUBMED=AP_214.mzML:scan:3175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282422 SCANS=5794 80.445923 1966.98999 92.197212 1950.699951 92.547691 5044.779785 102.05542 1912.73999 113.071373 4406.02002 144.080887 3017.98999 155.117676 10143.469727 160.075211 6841.660156 165.162445 2127.649902 169.882523 1762.73999 173.059586 1802.280029 181.194931 1994.949951 198.123779 56362.019531 203.809143 1837.349976 227.139069 4505.359863 232.095901 10801.240234 233.099808 5410.879883 244.165039 7342.459961 282.278687 11910.509766 468.377899 6501.930176 511.1474 2037.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016282425 PEPMASS=523.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-methionine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H50N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)30-25(22-23-36-4)28(33)31-27(29(34)35)24(3)6-2/h10-11,13-14,16-17,24-25,27H,5-9,12,15,18-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b11-10-,14-13-,17-16-/t24-,25-,27-/m0/s1 INCHIAUX=HBQVKGZJEAQWHA-IYLOLEKCSA-N PUBMED=AP_214.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282425 SCANS=5795 55.437431 1455.969971 56.424011 1455.560059 56.45586 1457.22998 57.419029 1442.140015 57.818459 1470.689941 65.168732 1957.790039 67.257248 1532.930054 81.070831 1943.680054 93.070534 2886.360107 95.085968 2270.439941 100.67057 1957.01001 105.070351 2650.810059 119.086166 3945.050049 121.101822 1875.280029 133.102036 3809.590088 145.102173 2707.040039 147.116852 2828.790039 149.132568 8649.780273 159.116653 2572.530029 160.075714 51043.730469 173.133606 2688.620117 175.148453 8732.320312 177.10289 13160.219727 187.148804 3432.629883 201.163727 4383.379883 202.563431 2137.22998 213.165161 2452.5 215.181122 3541.310059 227.178085 2591.23999 239.867477 1958.73999 255.212021 2603.290039 283.241791 22080.179688 301.253601 2985.159912 341.440582 2013.579956 487.3302 10775.219727 505.341736 11267.950195 506.326263 2424.76001 523.356384 4882.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016282427 PEPMASS=540.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-methionine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H50N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)30-25(22-23-36-4)28(33)31-27(29(34)35)24(3)6-2/h10-11,13-14,16-17,24-25,27H,5-9,12,15,18-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b11-10-,14-13-,17-16-/t24-,25-,27-/m0/s1 INCHIAUX=HBQVKGZJEAQWHA-IYLOLEKCSA-N PUBMED=AP_214.mzML:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282427 SCANS=5796 92.546677 3444.189941 95.061096 23778.060547 106.795807 1620.0 107.086441 2347.850098 109.102676 1608.859985 112.087349 32250.150391 121.101624 2419.320068 129.997314 2328.26001 131.085922 2091.77002 133.101395 2240.419922 145.101944 2611.879883 149.132782 2130.610107 175.149139 3582.590088 201.163773 3250.939941 283.242188 7054.819824 422.318024 5220.549805 440.326965 17337.009766 522.368896 5950.540039 540.379944 57344.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016282429 PEPMASS=584.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-27-24-23-25-29(34)32(39)36-30(28-37)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=LPVJTIPEQKSQOF-KYJUHHDHSA-N PUBMED=AP_214.mzML:scan:3360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282429 SCANS=5797 55.847912 1659.589966 64.928886 1671.939941 67.408836 2024.420044 78.796898 2063.100098 81.502129 1702.540039 83.801529 1688.540039 92.554672 2847.25 94.227013 2009.0 102.055367 8543.660156 103.397087 1815.26001 111.884071 2398.449951 113.071449 2411.679932 130.086456 5944.919922 155.117752 3712.77002 198.123917 19391.519531 212.103806 2068.48999 244.165237 11428.910156 290.207306 7901.52002 330.66748 2564.870117 380.476654 2186.550049 449.410919 3082.080078 487.468506 2640.070068 492.415741 33868.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016282431 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282431 SCANS=5798 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282434 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-12(8-9-13(18)21)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=FVNLMMUHFKHSME-XVXXKJFYSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282434 SCANS=5799 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282436 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_214.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282436 SCANS=5800 50.75354 1327.910034 63.3452 1337.75 72.081467 1579.97998 84.081352 4793.22998 86.097038 9774.349609 91.054871 34427.488281 94.702713 1599.469971 95.049683 15200.230469 103.054787 2131.969971 107.049583 3015.01001 107.264038 1571.969971 109.065086 2138.97998 112.11293 1696.800049 118.065193 2918.389893 119.049454 78875.929688 121.065277 4670.069824 123.044296 113689.367188 130.086334 2404.560059 135.925339 1702.420044 136.07576 386867.40625 147.044144 60537.589844 147.055786 3575.139893 147.112885 3548.52002 158.026489 2335.649902 160.07515 3209.169922 165.054672 343763.34375 172.075623 4722.029785 173.139389 1780.910034 175.05249 3382.439941 176.037247 1977.170044 182.081223 344444.78125 186.021759 2528.159912 188.036026 3264.25 200.070068 1838.359985 204.031799 4175.330078 215.806396 1853.109985 230.010147 2046.030029 247.044113 2504.179932 289.120514 7016.75 317.115387 20067.449219 346.175079 2551.929932 363.202454 4178.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016282438 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_214.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282438 SCANS=5801 55.275398 1013.01001 66.167999 1213.959961 67.303787 1208.22998 69.070602 2997.379883 84.044922 3123.389893 86.097092 180269.390625 91.037743 1328.849976 112.039688 2034.369995 112.112572 1415.140015 129.138962 1402.280029 132.102051 213821.0625 140.033997 6379.350098 158.044724 13816.360352 210.228973 1334.339966 219.720901 1476.449951 234.064621 2735.02002 240.485214 1801.869995 271.893036 1342.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016282440 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)15(20-14(21)10-11(2)3)16(22)19-13(17(23)24)8-6-7-9-18/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-,15-/m0/s1 INCHIAUX=PQBMYDJIXFEQAG-YDHLFZDLSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282440 SCANS=5802 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282442 PEPMASS=396.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)25-12-7-10-19(25)21(27)24-18(22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=YVGRSIVWKQGZPE-OALUTQOASA-N PUBMED=AP_214.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282442 SCANS=5803 72.919533 1568.150024 73.739418 1262.920044 92.548203 2177.879883 110.584991 1574.77002 117.070221 2591.98999 121.065086 28038.550781 121.465424 1593.560059 129.50296 1438.73999 132.080841 3683.030029 143.073807 1725.420044 144.080811 199345.21875 147.162857 1493.390015 161.107376 7258.680176 187.08696 6589.959961 193.085815 16062.150391 194.449707 1579.890015 210.112701 13985.849609 244.359573 1498.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016282444 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)17-11(9(3)18)13(20)16-7-5-4-6-10(15)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=NVMPYGOQIXDQJY-VWYCJHECSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282444 SCANS=5804 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282446 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-16(23)21-17(24)13-14(20)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,24)/t14-,15-/m0/s1 INCHIAUX=XDPPVAFSHHHSGV-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282446 SCANS=5805 51.553291 1210.5 53.815632 1205.589966 55.054901 1981.939941 61.159512 1248.540039 63.96059 1703.630005 66.396751 1249.790039 67.054947 3132.330078 74.024422 3453.919922 75.414513 1359.119995 95.049843 2941.570068 96.263023 1488.02002 98.060471 10953.700195 102.055443 20198.660156 113.07119 2522.52002 113.556801 1584.780029 116.070534 4266.629883 130.0867 16939.509766 141.337646 1418.119995 144.101791 4471.77002 152.106903 3413.800049 155.117996 5099.319824 188.299026 1791.849976 195.113602 3314.0 198.123764 30903.179688 209.128296 3490.419922 227.137207 2332.469971 244.164246 8713.400391 249.160431 4056.709961 290.208435 5138.640137 292.165436 92603.601562 305.438202 1720.339966 332.371033 1699.089966 338.206268 18201.900391 384.249481 6431.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016282448 PEPMASS=372.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)21-16(12(2)3)17(24)20-13(18(25)26)10-11-14(19)22/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=CIFQROCIKWRHMZ-BBRMVZONSA-N PUBMED=AP_214.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282448 SCANS=5806 55.055099 4220.740234 57.75222 1235.969971 66.065376 1407.920044 74.0243 2757.649902 74.09053 1510.72998 86.146423 1413.300049 88.343002 1301.579956 90.749557 1399.839966 92.554138 3978.040039 93.770264 1453.670044 98.060593 6538.100098 102.055588 14601.610352 113.071533 10326.450195 119.310448 1442.819946 127.087082 3434.580078 130.086151 12259.629883 140.106888 7421.310059 144.101685 2607.610107 155.117905 12411.280273 197.128494 1936.420044 198.123856 71056.59375 227.139313 3200.689941 237.159958 6525.609863 244.165863 8082.169922 280.165527 98614.453125 288.499054 1864.390015 290.208649 7491.669922 326.20755 16115.759766 357.253143 1636.849976 372.249023 3662.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282451 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)21-16(12(2)3)17(24)20-13(18(25)26)10-11-14(19)22/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=CIFQROCIKWRHMZ-BBRMVZONSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282451 SCANS=5807 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016282453 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_214.mzML:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282453 SCANS=5808 55.054958 2533.590088 55.306381 1361.75 58.06847 1110.329956 61.726151 1275.930054 62.82103 1211.680054 67.186737 1292.949951 74.017113 1309.079956 91.054832 7456.330078 93.070488 15924.589844 94.005127 1279.040039 95.049988 2038.069946 100.076149 8212.780273 103.05468 10150.80957 105.045464 1449.959961 121.065071 238826.015625 131.555847 1695.76001 138.09166 7476.290039 141.347336 1407.369995 149.095886 8406.929688 164.070374 15931.459961 165.055527 2257.639893 182.079178 1800.680054 193.086105 33212.398438 210.112732 21819.710938 220.132767 17884.960938 236.091354 4961.379883 248.163483 12592.839844 264.122894 6484.47998 292.154175 207481.109375 333.84549 1752.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016282455 PEPMASS=584.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-29(25-23-24-27-34)32(39)36-30(28-37)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=ZIBKDAKKIHOUQY-KYJUHHDHSA-N PUBMED=AP_214.mzML:scan:3360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282455 SCANS=5809 55.847912 1659.589966 64.928886 1671.939941 67.408836 2024.420044 78.796898 2063.100098 81.502129 1702.540039 83.801529 1688.540039 92.554672 2847.25 94.227013 2009.0 102.055367 8543.660156 103.397087 1815.26001 111.884071 2398.449951 113.071449 2411.679932 130.086456 5944.919922 155.117752 3712.77002 198.123917 19391.519531 212.103806 2068.48999 244.165237 11428.910156 290.207306 7901.52002 330.66748 2564.870117 380.476654 2186.550049 449.410919 3082.080078 487.468506 2640.070068 492.415741 33868.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016282457 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282457 SCANS=5810 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016282459 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282459 SCANS=5811 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016282461 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282461 SCANS=5812 53.24192 1266.430054 56.0051 1171.180054 68.044159 1421.619995 70.372513 1288.72998 71.086342 16829.849609 79.609192 1367.140015 80.948151 1841.709961 90.977219 3050.659912 91.054497 3678.939941 93.070358 10987.75 99.080849 5408.060059 103.054573 7163.209961 116.107132 1716.780029 116.391388 1442.170044 121.065086 177867.375 138.091492 20407.179688 139.100449 1677.140015 149.096268 8985.30957 169.258209 1425.890015 182.081741 3019.02002 193.086029 42878.449219 210.112564 52892.109375 210.132523 2603.98999 236.163727 10407.19043 264.195831 23142.710938 280.154449 17720.089844 308.185547 208824.109375 353.22995 9278.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016282463 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282463 SCANS=5813 52.491909 1214.829956 54.4491 1148.660034 57.64576 1279.319946 58.75473 1333.369995 62.941669 1487.119995 71.086182 5771.240234 75.846657 1465.5 80.948547 2907.879883 82.256706 1471.890015 87.154228 1387.329956 90.977074 3874.189941 91.05481 4618.129883 92.547867 2475.459961 93.070419 10807.169922 95.049469 1730.109985 99.080948 6830.660156 103.054512 5669.990234 121.065086 203069.4375 138.091232 19206.289062 149.096527 9727.639648 158.964798 1851.189941 165.055267 1789.599976 182.081314 4908.950195 188.035919 1808.560059 193.086014 45887.300781 196.817017 1523.72998 210.112457 49235.960938 222.112457 1615.859985 236.164749 11191.700195 238.084915 2009.040039 264.195587 28345.289062 266.08139 5937.109863 280.154358 18129.720703 308.185547 208792.921875 353.230225 15494.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016282465 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)17-13(10(4)5)14(19)16-11(15(20)21)8-9(2)3/h9-11,13H,8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=MNXIAIANTIBMHA-AAEUAGOBSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282465 SCANS=5814 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282467 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N3O5/c1-9(2)13(15(22)23)18-14(21)11(6-4-5-7-16)17-12(20)8-10(3)19/h9-11,13,19H,4-8,16H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)/t10?,11-,13-/m0/s1 INCHIAUX=WXMGNRIUVBCJKJ-KUNJKIHDSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282467 SCANS=5815 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282469 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-13(9-10(2)3)16(23)19-12(17(24)25)7-8-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CMJGSVJDCQCDDV-SPOOISQMSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282469 SCANS=5816 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282471 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)41-36(4)39(44)42-37(40(45)46)34-35(2)3/h35-37H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=NSBDDNYAKOVOGR-BCRBLDSWSA-N PUBMED=AP_214.mzML:scan:3537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282471 SCANS=5817 55.05513 2833.169922 65.957993 1787.290039 67.302803 1896.219971 69.070602 4978.129883 72.045258 30144.589844 81.070503 4470.890137 83.086067 3248.969971 84.28096 1824.089966 88.112457 3515.01001 92.546112 5172.410156 93.070976 2163.459961 95.085953 7487.049805 97.102043 3409.01001 109.102089 4597.799805 109.334923 2509.219971 114.09201 11280.639648 128.10675 7891.689941 142.122467 11394.139648 147.116592 2379.199951 156.138367 7923.720215 170.153885 5461.419922 183.348343 2224.600098 184.168976 4246.930176 198.185608 2192.620117 201.54892 2077.209961 212.200668 4208.25 226.216415 3716.040039 245.226486 2642.699951 308.294678 283616.125 351.344055 8106.089844 352.348236 7456.830078 353.35199 3523.540039 664.113159 2266.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016282473 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-14(21)8-7-12(18)16(23)19-13(17(24)25)9-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZHTRCXMJBKPHQA-SPOOISQMSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282473 SCANS=5818 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282475 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-serine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-10(2)8-13(20)17-11(6-4-5-7-16)14(21)18-12(9-19)15(22)23/h10-12,19H,3-9,16H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t10?,11-,12-/m0/s1 INCHIAUX=AUUPITXMHHXZTF-RAMGSTBQSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282475 SCANS=5819 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282478 PEPMASS=598.515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C34H67N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(39)37-32(29(2)38)33(40)36-28-25-24-26-30(35)34(41)42/h29-30,32,38H,3-28,35H2,1-2H3,(H,36,40)(H,37,39)(H,41,42)/t29-,30+,32+/m1/s1 INCHIAUX=QXLMMCIJXJYNRU-JNGVYSEMSA-N PUBMED=AP_214.mzML:scan:3418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282478 SCANS=5820 52.443901 1631.469971 56.000641 2097.409912 57.070961 3176.26001 64.289436 1766.119995 69.169746 2046.550049 69.681648 1685.369995 70.901367 1863.890015 71.086479 3375.679932 74.024422 4201.27002 81.070999 2679.5 85.10183 3030.919922 92.555077 3288.929932 95.086403 3748.379883 98.060982 4352.27002 102.055473 23836.449219 109.101707 2852.050049 113.071663 6912.470215 116.07106 3672.929932 130.086472 25609.339844 138.936569 2166.820068 144.080841 63530.5 145.084381 21435.539062 155.118042 11162.929688 161.107605 7686.379883 162.111542 3574.75 198.123749 85852.65625 244.165543 41990.019531 263.600311 1967.75 290.207642 20072.539062 425.35318 4942.060059 426.35614 13954.330078 463.42572 8690.589844 464.382385 2226.360107 506.431213 102690.570312 552.472839 2753.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016282480 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-4-5-6-10-14(21)20-15(12(2)3)16(22)19-11-8-7-9-13(18)17(23)24/h12-13,15H,4-11,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=NTLKDECYXCXKEU-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282480 SCANS=5821 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282482 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N3O5/c1-10(2)13(18-12(19)7-9-23-3)14(20)17-11(15(21)22)6-4-5-8-16/h10-11,13H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=KAVVRPSBPFELCO-AAEUAGOBSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282482 SCANS=5822 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282484 PEPMASS=598.515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C34H67N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(39)36-30(26-24-25-28-35)33(40)37-32(29(2)38)34(41)42/h29-30,32,38H,3-28,35H2,1-2H3,(H,36,39)(H,37,40)(H,41,42)/t29-,30+,32+/m1/s1 INCHIAUX=DZJMWCZJUSTOAH-JNGVYSEMSA-N PUBMED=AP_214.mzML:scan:3418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282484 SCANS=5823 52.443901 1631.469971 56.000641 2097.409912 57.070961 3176.26001 64.289436 1766.119995 69.169746 2046.550049 69.681648 1685.369995 70.901367 1863.890015 71.086479 3375.679932 74.024422 4201.27002 81.070999 2679.5 85.10183 3030.919922 92.555077 3288.929932 95.086403 3748.379883 98.060982 4352.27002 102.055473 23836.449219 109.101707 2852.050049 113.071663 6912.470215 116.07106 3672.929932 130.086472 25609.339844 138.936569 2166.820068 144.080841 63530.5 145.084381 21435.539062 155.118042 11162.929688 161.107605 7686.379883 162.111542 3574.75 198.123749 85852.65625 244.165543 41990.019531 263.600311 1967.75 290.207642 20072.539062 425.35318 4942.060059 426.35614 13954.330078 463.42572 8690.589844 464.382385 2226.360107 506.431213 102690.570312 552.472839 2753.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016282486 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-7-5-4-6-10(15)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=OGTJHRZFQFWOAJ-HJUGMNLHSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282486 SCANS=5824 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282488 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282488 SCANS=5825 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016282490 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282490 SCANS=5826 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016282492 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_214.mzML:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282492 SCANS=5827 55.054958 2533.590088 55.306381 1361.75 58.06847 1110.329956 61.726151 1275.930054 62.82103 1211.680054 67.186737 1292.949951 74.017113 1309.079956 91.054832 7456.330078 93.070488 15924.589844 94.005127 1279.040039 95.049988 2038.069946 100.076149 8212.780273 103.05468 10150.80957 105.045464 1449.959961 121.065071 238826.015625 131.555847 1695.76001 138.09166 7476.290039 141.347336 1407.369995 149.095886 8406.929688 164.070374 15931.459961 165.055527 2257.639893 182.079178 1800.680054 193.086105 33212.398438 210.112732 21819.710938 220.132767 17884.960938 236.091354 4961.379883 248.163483 12592.839844 264.122894 6484.47998 292.154175 207481.109375 333.84549 1752.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016282495 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/b7-3+/t10-,11+/m0/s1 INCHIAUX=VMTWMCJFWHDRML-RYBICEQDSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282495 SCANS=5828 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282497 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12+,15-/m1/s1 INCHIAUX=QMIJNHTWAFXILN-UKAJUAJCSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282497 SCANS=5829 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282499 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)25-18(2)22(29)26-21(28)17-19(24)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,27)(H,30,31)(H,26,28,29)/t18-,19-/m0/s1 INCHIAUX=HJLODYLNANZXGJ-OALUTQOASA-N PUBMED=AP_214.mzML:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282499 SCANS=5830 55.05518 2284.820068 63.72673 1542.819946 66.044823 1736.839966 66.473869 1647.189941 67.054932 6092.540039 69.070587 6667.830078 72.081703 2819.830078 74.024231 5766.569824 79.054779 5066.140137 80.510094 1382.619995 81.070831 2358.399902 83.08622 4074.070068 83.84095 1402.849976 86.785797 1807.26001 90.414139 1647.0 93.070587 11365.240234 94.790604 1705.5 97.065247 3207.26001 98.060631 7426.399902 102.048943 3198.969971 102.055458 42872.308594 107.086014 9913.099609 109.101883 1869.369995 111.0812 2240.810059 113.071404 18499.009766 116.070877 6170.700195 125.095901 2558.050049 127.087059 4994.680176 130.086517 42050.070312 135.116852 22578.380859 144.08107 4061.889893 144.102112 4618.080078 146.023819 2792.939941 153.127365 2773.72998 155.117889 29002.310547 156.138077 4303.700195 158.800446 1775.219971 178.003845 1970.01001 184.169067 2748.040039 198.123779 150848.125 199.108215 3165.139893 201.159744 2493.389893 210.185257 6075.009766 217.144318 2299.139893 219.871918 1722.589966 227.139313 5988.069824 244.165726 49050.359375 244.188934 1635.719971 290.20755 31733.150391 298.251221 1772.48999 307.237762 11882.870117 350.243835 178840.890625 353.276215 3274.97998 396.285065 14700.0 424.514313 1781.439941 442.128418 2537.360107 442.272797 3786.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016282501 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282501 SCANS=5831 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282503 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_214.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282503 SCANS=5832 53.32563 1145.400024 61.576351 1130.089966 61.88847 1436.680054 71.197594 1239.060059 79.720352 1212.959961 108.044891 1710.0 108.429108 1273.680054 135.044312 9864.120117 144.999207 1490.790039 146.602234 1403.459961 156.011368 2849.310059 156.076645 2116.290039 161.096024 10722.139648 175.084137 2737.669922 193.094955 5288.009766 217.133652 2647.139893 219.11084 1644.199951 265.116089 28368.830078 293.147339 3113.25 311.081116 5301.419922 311.157623 144686.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016282505 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282505 SCANS=5833 56.415138 1146.790039 71.086243 3789.199951 74.024391 1638.73999 88.112923 2409.76001 89.060303 4331.27002 97.665337 1697.589966 98.060631 4643.040039 99.080841 8208.740234 102.055397 14978.040039 113.07151 10038.120117 116.070976 1870.349976 127.086487 3045.52002 129.73114 1467.209961 130.086456 10820.799805 133.086197 2003.780029 144.101807 2371.939941 155.118057 15636.419922 156.13829 15019.519531 162.091599 2595.899902 172.076096 4489.470215 173.90889 1871.099976 189.102356 19014.810547 198.123749 105695.46875 199.10817 4686.549805 200.07077 3842.280029 227.138229 2413.25 244.165497 20634.820312 253.191467 6756.839844 259.109039 1551.170044 273.157532 3130.120117 287.175293 4196.200195 290.207428 8331.230469 296.196869 55417.660156 342.23819 12537.719727 388.25943 4373.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016282508 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282508 SCANS=5834 58.34304 1284.219971 60.616562 1481.849976 61.546131 1356.640015 69.941467 1524.619995 71.086418 7755.169922 72.081528 6397.02002 76.750282 1381.51001 77.854309 1468.920044 78.299316 1501.170044 89.060318 3524.169922 92.554367 1588.949951 99.081001 3398.209961 102.055511 9916.040039 107.552307 1567.849976 110.034912 1445.030029 113.071373 13140.900391 123.239517 1876.800049 127.086807 6320.569824 130.08606 7580.930176 133.086395 3040.649902 145.060989 5623.759766 155.105103 2489.100098 155.117889 49075.058594 158.19931 1623.619995 170.154114 10937.769531 172.14444 5751.47998 173.091507 8297.919922 173.127686 1669.099976 177.113373 2315.73999 198.123825 108415.023438 227.138733 35743.53125 244.16597 42917.820312 244.190903 1943.459961 290.206177 3046.97998 296.196869 8456.849609 342.238556 42682.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016282510 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282510 SCANS=5835 55.124691 1455.630005 57.38311 1453.790039 71.086273 25070.980469 74.024323 9226.549805 84.081688 2205.75 89.060532 4593.799805 97.35257 1436.069946 98.060371 7751.459961 99.080902 24439.279297 99.086708 1981.469971 102.055397 63145.921875 108.685272 1621.910034 110.409073 1460.25 113.071342 13281.719727 116.070801 12069.5 127.086983 4259.709961 130.086441 58298.730469 130.095703 3358.719971 132.897934 1565.060059 133.086716 2389.27002 139.313339 1675.76001 140.384613 1644.439941 144.10202 9060.099609 155.11792 25142.089844 155.129868 1925.920044 156.138077 16101.209961 156.147934 1497.5 160.534912 1909.819946 177.113342 2390.639893 198.123672 173024.8125 199.108002 5192.359863 201.159973 2934.159912 227.139725 5715.330078 244.165436 86125.226562 253.191147 12519.5 290.207062 55072.820312 290.237671 2954.379883 296.196655 179948.671875 299.234039 3476.22998 311.182709 1625.72998 342.238647 34128.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016282512 PEPMASS=605.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-tyrosine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C35H60N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(40)36-31(27-29-23-25-30(39)26-24-29)34(41)37-33(28(2)38)35(42)43/h23-26,28,31,33,38-39H,3-22,27H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)/t28-,31+,33+/m1/s1 INCHIAUX=JUCIUBPLBDXZHN-PDJGWCFMSA-N PUBMED=AP_214.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282512 SCANS=5836 50.07523 1917.619995 55.055222 3233.530029 57.07029 2318.370117 67.054901 10308.530273 69.07058 7427.330078 72.081383 3607.76001 75.233543 2117.350098 76.8927 2264.459961 79.054977 13663.030273 81.070587 41656.648438 83.086166 11813.849609 86.097038 5204.240234 91.054626 12950.599609 93.070396 33027.058594 95.086098 48103.269531 97.101646 4163.299805 98.060516 5796.450195 102.055443 8582.080078 105.070351 45151.71875 107.085968 46327.398438 109.101562 37324.050781 112.076141 8891.660156 115.087143 18542.859375 116.070663 3412.129883 117.070152 9124.25 119.085854 52239.289062 119.094208 3455.449951 121.064789 4486.629883 121.10141 60349.820312 123.080391 3515.100098 123.117104 36462.699219 129.069901 4006.909912 129.10231 49888.109375 130.086792 2757.810059 131.085632 43117.429688 133.101257 58703.0 135.080643 2769.679932 135.116898 35548.570312 137.132751 6571.109863 143.08577 14568.269531 144.080933 6435.169922 144.092438 2762.75 144.10231 15863.730469 145.101212 62838.449219 145.111404 2128.320068 147.116943 60374.851562 149.132568 58701.929688 157.101364 22958.210938 158.118088 6820.560059 159.116898 74896.359375 161.132141 58066.808594 163.147873 17134.869141 171.117218 19506.960938 173.132629 66173.453125 175.147278 94013.148438 177.163681 4583.790039 183.116394 5234.140137 185.132187 25560.169922 187.148178 41184.578125 189.126221 2808.330078 189.16333 18768.849609 191.179031 2765.159912 196.170334 2931.790039 197.132141 5451.649902 199.148056 26171.789062 201.163742 64768.960938 203.142334 3866.639893 203.179718 7331.919922 211.148987 2974.590088 213.163956 42301.75 215.179565 41561.351562 217.195236 3430.899902 224.164017 5086.450195 225.163849 4146.370117 227.179367 36678.359375 229.159378 5849.399902 237.162796 4139.350098 239.179321 5946.069824 241.194336 12592.370117 249.160156 4488.180176 251.176514 4963.419922 253.194855 30118.890625 254.202652 10132.55957 255.210571 249612.6875 257.227234 3926.919922 263.175476 10994.030273 265.190704 4039.679932 268.220398 3533.97998 275.176178 3010.889893 277.19101 10895.150391 283.241882 272849.6875 285.257172 5244.029785 289.191315 4791.27002 291.20694 4889.910156 293.226166 18661.210938 293.25528 3451.389893 301.252441 20833.380859 311.200836 4342.830078 311.236359 56325.5 317.222748 5899.459961 343.237091 5450.290039 425.256897 4451.189941 425.316193 142654.375 439.331726 360384.25 443.326843 101284.226562 443.378357 1701.930054 457.342346 147576.640625 471.360229 22978.490234 485.37384 68067.65625 488.311615 10674.669922 489.313873 36081.730469 503.385742 7857.990234 541.398987 33865.429688 559.4104 10141.099609 587.441772 17621.099609 605.404236 9681.75 END IONS BEGIN IONS TITLE=CCMSLIB00016282514 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_214.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282514 SCANS=5837 55.275398 1013.01001 66.167999 1213.959961 67.303787 1208.22998 69.070602 2997.379883 84.044922 3123.389893 86.097092 180269.390625 91.037743 1328.849976 112.039688 2034.369995 112.112572 1415.140015 129.138962 1402.280029 132.102051 213821.0625 140.033997 6379.350098 158.044724 13816.360352 210.228973 1334.339966 219.720901 1476.449951 234.064621 2735.02002 240.485214 1801.869995 271.893036 1342.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016282516 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=ACCDHZNADDAQNK-WDEREUQCSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282516 SCANS=5838 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282518 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282518 SCANS=5839 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282520 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282520 SCANS=5840 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282522 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-11(18)17-12(19)8-7-10(15)13(20)16-9(2)14(21)22/h9-10H,3-8,15H2,1-2H3,(H,16,20)(H,21,22)(H,17,18,19)/t9-,10-/m0/s1 INCHIAUX=QFTVQNCWSARHTB-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282522 SCANS=5841 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282524 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-12(9(3)4)14(19)17-13(15(20)21)10(5)7-2/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=NWRGXXZBBIHOHH-DRZSPHRISA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282524 SCANS=5842 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282526 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-12-9-8-10-14(19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=ODVOOZUINFLXCU-YCPHGPKFSA-N PUBMED=AP_214.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282526 SCANS=5843 55.11972 1226.640015 57.070911 1775.030029 57.395931 1285.02002 66.946503 1283.439941 68.197937 1263.680054 76.641197 1528.920044 85.065804 2764.590088 88.860336 1461.790039 98.060829 3031.379883 102.055603 6919.279785 109.061256 1553.069946 113.071259 9196.919922 123.616707 1504.040039 125.152802 1364.959961 128.645798 1597.390015 130.086517 5067.529785 142.122711 17048.230469 155.117599 16764.369141 155.128357 1651.339966 178.019577 1713.280029 184.074265 1634.170044 195.108536 1823.050049 197.67012 1454.560059 198.123718 97025.492188 199.107925 2132.060059 227.138962 4174.759766 244.165588 13841.879883 247.35994 1539.22998 282.181976 17035.759766 290.206299 3337.75 328.222229 14598.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016282528 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_214.mzML:scan:3547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282528 SCANS=5844 58.126808 1981.290039 59.18079 1706.579956 72.045174 7150.850098 74.097076 8386.280273 95.085999 2727.179932 100.076103 18197.080078 107.341881 1986.939941 139.876709 2169.360107 142.122986 3723.689941 156.137802 2697.320068 336.325958 115839.71875 350.342834 4174.470215 542.640503 2561.419922 655.958252 2428.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016282530 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)17-10(5-6-11(15)18)13(20)16-9(3)14(21)22/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=BQQSNNQLMHAWFD-AGROOBSYSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282530 SCANS=5845 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282533 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282533 SCANS=5846 50.75354 1327.910034 63.3452 1337.75 72.081467 1579.97998 84.081352 4793.22998 86.097038 9774.349609 91.054871 34427.488281 94.702713 1599.469971 95.049683 15200.230469 103.054787 2131.969971 107.049583 3015.01001 107.264038 1571.969971 109.065086 2138.97998 112.11293 1696.800049 118.065193 2918.389893 119.049454 78875.929688 121.065277 4670.069824 123.044296 113689.367188 130.086334 2404.560059 135.925339 1702.420044 136.07576 386867.40625 147.044144 60537.589844 147.055786 3575.139893 147.112885 3548.52002 158.026489 2335.649902 160.07515 3209.169922 165.054672 343763.34375 172.075623 4722.029785 173.139389 1780.910034 175.05249 3382.439941 176.037247 1977.170044 182.081223 344444.78125 186.021759 2528.159912 188.036026 3264.25 200.070068 1838.359985 204.031799 4175.330078 215.806396 1853.109985 230.010147 2046.030029 247.044113 2504.179932 289.120514 7016.75 317.115387 20067.449219 346.175079 2551.929932 363.202454 4178.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016282535 PEPMASS=584.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-30(28-37)32(39)36-29(33(40)41)25-23-24-27-34/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30+/m0/s1 INCHIAUX=ZUGZYYWVFDGAGD-XZWHSSHBSA-N PUBMED=AP_214.mzML:scan:3360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282535 SCANS=5847 55.847912 1659.589966 64.928886 1671.939941 67.408836 2024.420044 78.796898 2063.100098 81.502129 1702.540039 83.801529 1688.540039 92.554672 2847.25 94.227013 2009.0 102.055367 8543.660156 103.397087 1815.26001 111.884071 2398.449951 113.071449 2411.679932 130.086456 5944.919922 155.117752 3712.77002 198.123917 19391.519531 212.103806 2068.48999 244.165237 11428.910156 290.207306 7901.52002 330.66748 2564.870117 380.476654 2186.550049 449.410919 3082.080078 487.468506 2640.070068 492.415741 33868.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016282537 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282537 SCANS=5848 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282539 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282539 SCANS=5849 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282541 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-glutamine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H45N3O5/c1-17(2)13-11-9-7-5-6-8-10-12-14-21(29)26-19(15-16-20(25)28)23(30)27-22(18(3)4)24(31)32/h17-19,22H,5-16H2,1-4H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t19-,22-/m0/s1 INCHIAUX=OYQXHLKDDBGASO-UGKGYDQZSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282541 SCANS=5850 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016282543 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=XKYWZENSJJUPFY-WHOFXGATSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282543 SCANS=5851 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282545 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282545 SCANS=5852 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282547 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282547 SCANS=5853 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282549 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282549 SCANS=5854 52.053928 1259.650024 55.01873 1903.329956 62.938019 1037.719971 79.681717 1722.400024 82.945511 1614.5 87.044731 15426.870117 90.977417 2272.290039 92.553268 2974.97998 94.065407 2258.360107 115.039337 10558.830078 115.075531 7564.759766 120.044724 20159.730469 121.064468 2960.790039 130.065369 40858.039062 133.049866 2492.389893 138.091461 2246.360107 143.070404 60011.078125 144.04422 2971.629883 144.080856 23279.259766 146.059723 1791.290039 148.075729 92244.742188 154.064926 2106.070068 158.060104 54688.039062 162.091309 72255.140625 172.075684 42550.289062 173.719147 1558.72998 176.070526 3179.25 185.724655 1806.0 190.086319 82569.40625 200.070786 53705.851562 215.692444 1461.630005 218.081192 142593.71875 234.961075 2669.889893 236.128082 5788.419922 236.165375 2332.629883 240.233002 1895.939941 246.11232 5460.069824 259.07489 1760.0 END IONS BEGIN IONS TITLE=CCMSLIB00016282551 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-25-22-21-23-27(32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=FFTZUSAMEPOMPA-NSOVKSMOSA-N PUBMED=AP_214.mzML:scan:3304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282551 SCANS=5855 56.01273 1690.349976 67.26239 1694.359985 70.065903 2256.75 71.086342 2575.040039 72.081352 4458.27002 80.521797 1856.800049 84.082123 2362.469971 98.060631 6463.910156 98.466148 1923.400024 101.071564 2460.620117 113.071442 21125.369141 122.542587 1974.0 123.717728 1767.72998 127.086807 6871.410156 130.086716 5496.160156 131.321808 1752.77002 145.060532 4428.810059 154.133179 2340.429932 155.117935 49074.261719 156.101868 3329.939941 172.145264 1929.280029 173.09201 7494.600098 198.123795 164402.828125 199.1073 3595.639893 227.139008 25613.0 227.363663 1970.300049 240.820038 1872.599976 244.165634 38148.039062 290.207489 3464.98999 305.847565 2016.800049 324.326263 12379.839844 338.340942 8926.209961 464.382568 2968.98999 510.353973 2966.340088 510.427063 41787.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016282553 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-10(6-4-5-8-15)13(20)17-11(9-18)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=JMLRMXQQGVVGPT-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282553 SCANS=5856 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282556 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282556 SCANS=5857 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282558 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H24N2O4/c1-11(2)15(18(23)24)20-17(22)14(19-16(21)12(3)4)10-13-8-6-5-7-9-13/h5-9,11,14-15H,3,10H2,1-2,4H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=MGOXPRVXHXSBLA-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:2191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282558 SCANS=5858 52.798401 1159.890015 77.803978 1135.209961 85.065369 1869.900024 95.901871 1463.449951 96.537651 1286.319946 117.069801 1272.670044 119.320999 1363.01001 128.953781 1689.109985 132.081085 4988.620117 144.080978 1770.5 159.068069 7508.669922 160.075714 56943.96875 188.106934 3118.600098 204.066223 1921.719971 220.096512 3466.459961 232.096817 101624.742188 249.123367 17044.339844 259.381409 1631.560059 316.153473 2357.050049 333.180359 4598.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016282560 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-17(13-11-12-15-22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=LSVONOWWCLTFLV-AOIWGVFYSA-N PUBMED=AP_214.mzML:scan:2919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282560 SCANS=5859 53.28569 1401.949951 54.960979 1503.319946 55.055241 2348.73999 55.781952 1408.77002 56.01437 1649.51001 57.070839 44708.5 58.06599 3276.810059 67.054947 3526.840088 67.79184 1714.48999 70.066254 2260.709961 72.081444 7294.950195 74.024483 17265.109375 84.081451 6278.5 98.06057 16209.360352 100.112846 2986.620117 101.071259 2840.310059 102.055458 128931.132812 109.101677 13594.919922 113.063667 2747.389893 113.07132 38537.308594 116.070839 21309.609375 119.08593 12485.540039 120.089127 6457.069824 127.086861 15531.910156 127.11203 55350.070312 129.102097 2164.330078 130.086426 129717.632812 144.081299 4768.47998 144.102066 20343.410156 147.113403 1890.609985 149.496002 1929.160034 155.117844 70252.84375 173.128464 1835.25 184.169785 19430.529297 198.123764 477195.875 199.107742 8417.75 201.15976 4210.310059 226.15506 2304.530029 227.138321 14385.55957 244.165588 171094.953125 267.919708 2161.780029 273.180969 4086.01001 281.222412 44968.050781 290.174683 3921.75 290.207336 91736.617188 324.228058 571299.0 327.264221 12340.740234 370.270081 72582.1875 416.311066 6601.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016282562 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-asparagine_L-valine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-7(2)5-11(19)16-9(6-10(15)18)13(20)17-12(8(3)4)14(21)22/h7-9,12H,5-6H2,1-4H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=HCTGXABHKOLJQF-CABZTGNLSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282562 SCANS=5860 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282564 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-8-12(4)15(21)20-14(11(2)3)16(22)19-10-7-6-9-13(18)17(23)24/h11-14H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=RTXITQPSGMDEJG-TTZKSVMKSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282564 SCANS=5861 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282566 PEPMASS=458.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H47N3O5/c1-18(2)14-10-8-6-4-5-7-9-11-16-21(29)26-20(15-12-13-17-25)23(30)27-22(19(3)28)24(31)32/h18-20,22,28H,4-17,25H2,1-3H3,(H,26,29)(H,27,30)(H,31,32)/t19-,20+,22+/m1/s1 INCHIAUX=ZTSIMNHVZOFICB-URVUXULASA-N PUBMED=AP_214.mzML:scan:3034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282566 SCANS=5862 51.67062 1803.819946 55.055061 4776.189941 57.07082 14448.070312 58.065769 1883.48999 66.923248 1814.540039 66.975182 2006.189941 67.054817 5178.830078 69.034027 1842.890015 69.070473 5723.259766 71.086319 12398.660156 72.081444 9834.379883 74.02446 18802.849609 81.070572 12320.549805 83.086052 3405.560059 84.081581 3795.379883 85.101753 23459.560547 93.070259 2587.129883 94.823013 1929.380005 95.080391 2441.800049 95.086143 31817.070312 98.060463 21295.589844 100.112587 1958.550049 101.071114 5884.060059 102.055397 125838.117188 109.101547 13853.169922 109.261482 1902.069946 110.096947 3443.139893 110.104889 1783.380005 112.076073 3371.129883 113.063713 3752.689941 113.071297 60450.890625 116.070801 20001.619141 126.204399 2152.620117 126.213699 1950.089966 127.086578 13634.070312 129.102097 12849.150391 130.08638 114327.757812 130.105743 7238.490234 130.956451 2111.639893 131.107391 2605.459961 133.928726 2423.310059 135.116531 2303.899902 137.070099 2032.75 144.080948 13612.919922 144.102112 18559.689453 145.060577 3416.820068 151.147873 5583.97998 153.102386 2539.429932 155.117844 112329.601562 156.101822 3452.040039 160.075272 2484.840088 161.079239 2280.949951 169.158493 35384.988281 172.144821 2270.26001 173.091827 6442.240234 186.091095 12849.959961 198.123642 607741.8125 199.107376 14198.730469 226.216461 46805.738281 227.138824 39145.101562 227.159958 1428.609985 240.231094 7445.419922 244.165482 185991.65625 290.207245 87634.617188 298.237488 2354.570068 323.269287 40801.289062 366.274841 417853.0 369.309143 9913.469727 392.335236 5191.830078 393.219269 2179.679932 394.342529 20263.529297 412.3172 84865.476562 422.326233 2750.52002 458.284821 32867.871094 458.358459 7686.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016282568 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)26-21(28)17-19(24)22(29)25-18(2)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,29)(H,30,31)(H,26,27,28)/t18-,19-/m0/s1 INCHIAUX=PQVPYHFPFLGUJV-OALUTQOASA-N PUBMED=AP_214.mzML:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282568 SCANS=5863 55.05518 2284.820068 63.72673 1542.819946 66.044823 1736.839966 66.473869 1647.189941 67.054932 6092.540039 69.070587 6667.830078 72.081703 2819.830078 74.024231 5766.569824 79.054779 5066.140137 80.510094 1382.619995 81.070831 2358.399902 83.08622 4074.070068 83.84095 1402.849976 86.785797 1807.26001 90.414139 1647.0 93.070587 11365.240234 94.790604 1705.5 97.065247 3207.26001 98.060631 7426.399902 102.048943 3198.969971 102.055458 42872.308594 107.086014 9913.099609 109.101883 1869.369995 111.0812 2240.810059 113.071404 18499.009766 116.070877 6170.700195 125.095901 2558.050049 127.087059 4994.680176 130.086517 42050.070312 135.116852 22578.380859 144.08107 4061.889893 144.102112 4618.080078 146.023819 2792.939941 153.127365 2773.72998 155.117889 29002.310547 156.138077 4303.700195 158.800446 1775.219971 178.003845 1970.01001 184.169067 2748.040039 198.123779 150848.125 199.108215 3165.139893 201.159744 2493.389893 210.185257 6075.009766 217.144318 2299.139893 219.871918 1722.589966 227.139313 5988.069824 244.165726 49050.359375 244.188934 1635.719971 290.20755 31733.150391 298.251221 1772.48999 307.237762 11882.870117 350.243835 178840.890625 353.276215 3274.97998 396.285065 14700.0 424.514313 1781.439941 442.128418 2537.360107 442.272797 3786.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016282570 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)19-13(10-11(2)3)16(23)20-15(22)9-8-12(18)17(24)25/h11-13H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=LRGYDVJXIRPDPH-STQMWFEESA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282570 SCANS=5864 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282573 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-valine_L-asparagine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C23H43N3O5/c1-16(2)13-11-9-7-5-6-8-10-12-14-20(28)26-21(17(3)4)22(29)25-18(23(30)31)15-19(24)27/h16-18,21H,5-15H2,1-4H3,(H2,24,27)(H,25,29)(H,26,28)(H,30,31)/t18-,21-/m0/s1 INCHIAUX=VQMRNVNJOGRXGK-RXVVDRJESA-N PUBMED=AP_214.mzML:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282573 SCANS=5865 55.05518 2284.820068 63.72673 1542.819946 66.044823 1736.839966 66.473869 1647.189941 67.054932 6092.540039 69.070587 6667.830078 72.081703 2819.830078 74.024231 5766.569824 79.054779 5066.140137 80.510094 1382.619995 81.070831 2358.399902 83.08622 4074.070068 83.84095 1402.849976 86.785797 1807.26001 90.414139 1647.0 93.070587 11365.240234 94.790604 1705.5 97.065247 3207.26001 98.060631 7426.399902 102.048943 3198.969971 102.055458 42872.308594 107.086014 9913.099609 109.101883 1869.369995 111.0812 2240.810059 113.071404 18499.009766 116.070877 6170.700195 125.095901 2558.050049 127.087059 4994.680176 130.086517 42050.070312 135.116852 22578.380859 144.08107 4061.889893 144.102112 4618.080078 146.023819 2792.939941 153.127365 2773.72998 155.117889 29002.310547 156.138077 4303.700195 158.800446 1775.219971 178.003845 1970.01001 184.169067 2748.040039 198.123779 150848.125 199.108215 3165.139893 201.159744 2493.389893 210.185257 6075.009766 217.144318 2299.139893 219.871918 1722.589966 227.139313 5988.069824 244.165726 49050.359375 244.188934 1635.719971 290.20755 31733.150391 298.251221 1772.48999 307.237762 11882.870117 350.243835 178840.890625 353.276215 3274.97998 396.285065 14700.0 424.514313 1781.439941 442.128418 2537.360107 442.272797 3786.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016282575 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_214.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282575 SCANS=5866 55.275398 1013.01001 66.167999 1213.959961 67.303787 1208.22998 69.070602 2997.379883 84.044922 3123.389893 86.097092 180269.390625 91.037743 1328.849976 112.039688 2034.369995 112.112572 1415.140015 129.138962 1402.280029 132.102051 213821.0625 140.033997 6379.350098 158.044724 13816.360352 210.228973 1334.339966 219.720901 1476.449951 234.064621 2735.02002 240.485214 1801.869995 271.893036 1342.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016282577 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282577 SCANS=5867 56.415138 1146.790039 71.086243 3789.199951 74.024391 1638.73999 88.112923 2409.76001 89.060303 4331.27002 97.665337 1697.589966 98.060631 4643.040039 99.080841 8208.740234 102.055397 14978.040039 113.07151 10038.120117 116.070976 1870.349976 127.086487 3045.52002 129.73114 1467.209961 130.086456 10820.799805 133.086197 2003.780029 144.101807 2371.939941 155.118057 15636.419922 156.13829 15019.519531 162.091599 2595.899902 172.076096 4489.470215 173.90889 1871.099976 189.102356 19014.810547 198.123749 105695.46875 199.10817 4686.549805 200.07077 3842.280029 227.138229 2413.25 244.165497 20634.820312 253.191467 6756.839844 259.109039 1551.170044 273.157532 3130.120117 287.175293 4196.200195 290.207428 8331.230469 296.196869 55417.660156 342.23819 12537.719727 388.25943 4373.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016282579 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282579 SCANS=5868 58.34304 1284.219971 60.616562 1481.849976 61.546131 1356.640015 69.941467 1524.619995 71.086418 7755.169922 72.081528 6397.02002 76.750282 1381.51001 77.854309 1468.920044 78.299316 1501.170044 89.060318 3524.169922 92.554367 1588.949951 99.081001 3398.209961 102.055511 9916.040039 107.552307 1567.849976 110.034912 1445.030029 113.071373 13140.900391 123.239517 1876.800049 127.086807 6320.569824 130.08606 7580.930176 133.086395 3040.649902 145.060989 5623.759766 155.105103 2489.100098 155.117889 49075.058594 158.19931 1623.619995 170.154114 10937.769531 172.14444 5751.47998 173.091507 8297.919922 173.127686 1669.099976 177.113373 2315.73999 198.123825 108415.023438 227.138733 35743.53125 244.16597 42917.820312 244.190903 1943.459961 290.206177 3046.97998 296.196869 8456.849609 342.238556 42682.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016282581 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282581 SCANS=5869 55.124691 1455.630005 57.38311 1453.790039 71.086273 25070.980469 74.024323 9226.549805 84.081688 2205.75 89.060532 4593.799805 97.35257 1436.069946 98.060371 7751.459961 99.080902 24439.279297 99.086708 1981.469971 102.055397 63145.921875 108.685272 1621.910034 110.409073 1460.25 113.071342 13281.719727 116.070801 12069.5 127.086983 4259.709961 130.086441 58298.730469 130.095703 3358.719971 132.897934 1565.060059 133.086716 2389.27002 139.313339 1675.76001 140.384613 1644.439941 144.10202 9060.099609 155.11792 25142.089844 155.129868 1925.920044 156.138077 16101.209961 156.147934 1497.5 160.534912 1909.819946 177.113342 2390.639893 198.123672 173024.8125 199.108002 5192.359863 201.159973 2934.159912 227.139725 5715.330078 244.165436 86125.226562 253.191147 12519.5 290.207062 55072.820312 290.237671 2954.379883 296.196655 179948.671875 299.234039 3476.22998 311.182709 1625.72998 342.238647 34128.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016282583 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-threonine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)16-7-5-4-6-10(15)13(20)17-11(9(3)18)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=DRUIDWICARTUQL-VWYCJHECSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282583 SCANS=5870 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282585 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-12(7-8-13(18)21)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=XMJNUKKTJSUDIT-IMBDAFASSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282585 SCANS=5871 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282587 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282587 SCANS=5872 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016282590 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282590 SCANS=5873 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016282592 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)10-14(21)20-15(11(2)3)16(22)19-9-7-6-8-13(18)17(23)24/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=OLSBGFPGKHVMTI-MHEXWIEDSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282592 SCANS=5874 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282594 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_glycine_L-asparagine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCC(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)26-19-23(30)27-22(29)18-20(25)24(31)32/h20H,2-19,25H2,1H3,(H,26,28)(H,31,32)(H,27,29,30)/t20-/m0/s1 INCHIAUX=SYUSWWYDYKNYOU-FQEVSTJZSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282594 SCANS=5875 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016282596 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=QMIJNHTWAFXILN-IMBDAFASSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282596 SCANS=5876 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282598 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-6-10(2)13(20)18-12(9-19)14(21)17-11(15(22)23)7-4-5-8-16/h10-12,19H,3-9,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10?,11-,12-/m0/s1 INCHIAUX=UKAAQMIHUZNCER-RAMGSTBQSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282598 SCANS=5877 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282600 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-lysine_L-valine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N3O5/c1-8(2)11(14(21)22)17-13(20)10(15)6-4-5-7-16-12(19)9(3)18/h8,10-11H,4-7,15H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=OTFKNQNWPOBUJN-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282600 SCANS=5878 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282602 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-7-5-4-6-10(15)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11+/m0/s1 INCHIAUX=OGTJHRZFQFWOAJ-WSAUGYEQSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282602 SCANS=5879 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282604 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282604 SCANS=5880 54.065109 1063.839966 55.055328 1354.420044 72.082024 1687.349976 75.6614 1293.73999 81.070549 1513.800049 83.049889 11236.80957 100.076263 1545.73999 115.054802 2366.570068 121.100594 1611.630005 128.108307 1317.790039 132.081482 2954.429932 144.081299 1292.890015 159.068405 5019.240234 159.968582 1318.26001 160.075699 48708.289062 188.107559 5040.509766 204.065582 1935.219971 232.096802 64876.960938 242.118225 3362.27002 249.12413 6166.419922 277.218048 2363.75 291.082336 1641.609985 295.228394 1832.420044 314.138885 6638.299805 331.165436 7775.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016282606 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282606 SCANS=5881 51.024181 1533.920044 54.245041 1427.099976 64.488907 1414.969971 68.215302 1539.819946 75.840698 1546.52002 79.055061 6712.569824 90.844833 2028.030029 91.054893 7577.140137 92.554062 5205.330078 93.070396 12041.799805 95.049477 3870.97998 103.054741 80902.1875 107.049667 24949.960938 109.266983 1695.910034 112.97998 1896.22998 118.064987 2336.159912 120.081093 1823792.875 131.049301 49034.199219 136.955704 2001.660034 142.568909 2095.159912 149.059814 48122.039062 164.920181 3514.409912 166.086319 1014230.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016282609 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282609 SCANS=5882 53.33448 1163.51001 61.432209 1270.390015 67.386391 1462.569946 71.950363 1377.290039 72.902023 1389.75 76.032127 1518.199951 78.314873 1227.02002 88.637466 1368.689941 92.547897 1878.069946 106.497871 1209.170044 118.81427 1382.310059 160.076126 7438.259766 188.068268 81428.921875 209.131866 1457.51001 280.718506 1788.23999 343.299133 1658.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016282611 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-alanine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)19-12-9-8-10-14(18)16(22)20-13(2)17(23)24/h13-14H,3-12,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=NSWSLVZBYSFOLB-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282611 SCANS=5883 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282613 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)17-12(9-10(2)3)14(19)16-11(4)15(20)21/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=XFYHXFHBYXFZJY-RYUDHWBXSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282613 SCANS=5884 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282615 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N3O5/c1-9(2)13(18-12(20)8-10(3)19)14(21)17-7-5-4-6-11(16)15(22)23/h9-11,13,19H,4-8,16H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t10?,11-,13-/m0/s1 INCHIAUX=JXAFTUQKHBAAMC-KUNJKIHDSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282615 SCANS=5885 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282617 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=XKYWZENSJJUPFY-OSAQELSMSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282617 SCANS=5886 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282619 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282619 SCANS=5887 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016282621 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282621 SCANS=5888 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016282623 PEPMASS=323.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H26N2O4/c1-4-5-6-9-15(20)19-10-7-8-14(19)16(21)18-13(17(22)23)11-12(2)3/h1,12-14H,5-11H2,2-3H3,(H,18,21)(H,22,23)/t13-,14-/m0/s1 INCHIAUX=RWRZPKBYVDXBRB-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282623 SCANS=5889 59.342419 1506.180054 63.531391 1426.420044 68.158638 1254.569946 69.03434 13075.379883 70.178749 1270.160034 77.856247 1271.51001 80.499062 1252.599976 91.054764 1776.030029 93.070267 3434.350098 100.250603 1284.569946 103.054543 2682.530029 104.703049 1359.75 121.065063 70995.679688 122.020432 1388.060059 143.50235 1543.790039 149.095184 3098.830078 186.09169 6225.02002 193.085999 3918.429932 196.664825 1324.48999 206.118057 7587.75 208.134659 1452.939941 234.148987 10811.230469 250.107239 17167.050781 278.138702 78644.40625 284.092926 1417.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016282625 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_214.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282625 SCANS=5890 70.065933 96415.78125 86.096809 2373.209961 90.055458 4728.419922 91.058868 2215.719971 92.553848 2491.629883 96.392067 1219.689941 101.763977 1205.219971 116.07093 415016.625 122.027184 2984.719971 151.983398 4314.27002 156.98671 1215.959961 172.060455 1989.079956 176.423187 1522.380005 238.594208 1322.839966 250.072968 1536.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016282627 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-leucine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-11(2)9-14(17(23)24)20-16(22)13(18)7-5-6-8-19-15(21)10-12(3)4/h11-14H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=SCGCKDXVVRIITE-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282627 SCANS=5891 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282629 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282629 SCANS=5892 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282632 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=UVVCVMXHJYQZKM-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282632 SCANS=5893 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282634 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-asparagine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-11-16(23)21-14(12-15(19)22)17(24)20-13(2)18(25)26/h13-14H,3-12H2,1-2H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=PSLOZMRBMIIDRI-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282634 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282634 SCANS=5894 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016282636 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_214.mzML:scan:3547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282636 SCANS=5895 58.126808 1981.290039 59.18079 1706.579956 72.045174 7150.850098 74.097076 8386.280273 95.085999 2727.179932 100.076103 18197.080078 107.341881 1986.939941 139.876709 2169.360107 142.122986 3723.689941 156.137802 2697.320068 336.325958 115839.71875 350.342834 4174.470215 542.640503 2561.419922 655.958252 2428.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016282638 PEPMASS=527.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H54N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)31-23-20-21-26(31)28(33)30-25(24-36)29(34)35/h25-26,36H,2-24H2,1H3,(H,30,33)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=XPVBEEKEUXAQKG-UIOOFZCWSA-N PUBMED=AP_214.mzML:scan:3115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282638 SCANS=5896 57.07048 2048.26001 69.070686 2795.77002 70.605301 2137.790039 71.086189 2440.040039 74.209999 1657.349976 78.913017 1856.51001 79.63028 2045.550049 81.070686 3927.830078 85.028687 3102.070068 87.044601 4531.890137 89.060318 135959.296875 90.063667 23710.259766 95.086166 4957.009766 103.039589 11583.75 105.055237 2229.800049 107.070717 11108.450195 108.968117 2289.909912 113.720734 2065.090088 117.070412 6651.200195 126.855339 2140.610107 130.086365 6858.350098 130.639893 1929.939941 131.06987 3292.77002 132.080643 3233.25 133.085999 137226.015625 134.089371 41564.359375 143.072647 3155.879883 144.080826 666920.625 152.100281 2222.840088 155.060822 1886.670044 156.080658 2612.189941 159.092148 2819.530029 161.107361 66417.851562 161.135864 1974.579956 177.112076 44532.011719 178.115662 14907.849609 195.123016 3445.120117 221.138382 4113.810059 239.148422 7065.950195 240.152206 3629.47998 244.895615 2242.110107 256.14798 2068.139893 283.174805 5356.72998 284.179077 8597.610352 300.817413 2251.820068 327.200989 31329.330078 328.204987 30901.339844 350.629028 2402.149902 366.375153 2931.75 367.375946 12101.980469 406.310669 12128.169922 408.327057 15908.169922 423.3367 34590.148438 425.3526 60900.25 425.410858 3459.350098 527.496399 16403.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016282640 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282640 SCANS=5897 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282643 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282643 SCANS=5898 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282645 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282645 SCANS=5899 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282647 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282647 SCANS=5900 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282649 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-8-5-4-6-10(15)13(20)17-11(9-18)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=FZWCNIHSXOPPDM-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282649 SCANS=5901 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282651 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_214.mzML:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282651 SCANS=5902 60.38377 1301.939941 70.579536 1057.25 78.271072 1338.51001 90.055298 2284.780029 93.070419 2957.360107 103.054482 1457.810059 121.065079 47576.589844 144.081192 2964.850098 149.096115 2095.120117 152.27681 1368.27002 157.30658 1486.839966 164.070633 26089.820312 190.432434 1338.699951 192.100815 2397.26001 193.086105 6196.959961 208.060684 5194.600098 236.091568 45365.929688 268.263519 3842.379883 282.133331 1873.97998 313.32251 2468.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016282653 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_214.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282653 SCANS=5903 62.41753 1378.98999 68.641502 1354.25 86.097107 24173.589844 91.054817 13238.44043 95.049629 4692.200195 111.615044 1390.410034 112.112892 1617.819946 119.049362 21110.240234 121.064163 1788.780029 123.044167 32956.070312 132.102127 22632.25 136.07576 124091.148438 136.13031 1435.170044 144.013504 9400.209961 144.997879 2933.669922 147.044098 20097.910156 165.054611 110321.5625 182.081238 110148.46875 190.347977 1543.180054 212.076218 3738.199951 214.091858 2394.689941 240.231201 1545.52002 257.973267 1526.01001 268.263641 4185.290039 298.551056 1579.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016282655 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-alanine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-9(18)6-7-12(19)16-8-4-3-5-11(15)13(20)17-10(2)14(21)22/h10-11H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=SVZPFUPCSZDMMK-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282655 SCANS=5904 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282657 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_214.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282657 SCANS=5905 51.189579 1347.72998 53.138592 1310.859985 56.050411 29914.089844 61.011551 14949.349609 70.065872 1435.02002 74.024384 3260.409912 74.060677 3899.919922 86.097031 2867.469971 87.02681 6511.580078 93.698792 1292.859985 102.055412 22982.800781 104.053307 123616.789062 128.243591 1421.640015 133.031906 139348.15625 150.058411 244485.03125 152.090012 2958.219971 152.10141 28258.779297 158.045151 3137.280029 168.058655 1614.579956 222.56427 1449.170044 307.267822 2022.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016282659 PEPMASS=338.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H27N3O4/c1-2-3-4-10-15(21)20-12-7-9-14(20)16(22)19-11-6-5-8-13(18)17(23)24/h1,13-14H,3-12,18H2,(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=UKBYDCJSQBHWSK-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282659 SCANS=5906 51.452728 1204.599976 58.253971 1179.439941 61.07819 1492.140015 69.070518 2602.939941 86.097221 2390.360107 93.07019 1474.910034 102.055099 1699.130005 107.391747 1325.050049 112.076187 11562.910156 121.065002 35946.160156 129.102615 30440.449219 130.086212 2120.709961 136.181549 1660.47998 138.091553 11122.620117 138.964767 1457.72998 155.081161 2480.080078 158.117371 2238.909912 164.071823 1650.97998 175.144302 11322.259766 190.34166 1504.680054 201.123444 4075.949951 231.716446 1579.920044 272.592499 1514.819946 292.166351 18818.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016282662 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282662 SCANS=5907 65.03907 1651.030029 67.56884 1477.349976 71.086357 55114.109375 88.498459 1602.98999 91.054703 13834.179688 93.070511 39381.179688 95.049721 6802.660156 99.080887 14630.980469 103.054749 23868.460938 110.056374 1703.52002 110.064438 1800.25 111.920502 1669.75 116.10733 3238.879883 120.012367 1680.530029 120.081001 1942.540039 121.065102 520457.4375 137.915588 1572.969971 138.091461 51678.109375 138.101669 3144.47998 138.958313 1595.170044 142.122955 3387.189941 144.138199 3110.689941 149.096298 28423.019531 165.055176 3788.02002 182.081955 7434.97998 193.086075 120037.523438 210.112457 133734.921875 228.123703 2699.649902 236.164642 31003.029297 264.195953 61060.230469 267.931915 1698.089966 280.154388 56551.050781 290.219543 1598.839966 308.185547 502481.125 END IONS BEGIN IONS TITLE=CCMSLIB00016282664 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-valine_L-glutamine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C24H45N3O5/c1-17(2)13-11-9-7-5-6-8-10-12-14-21(29)27-22(18(3)4)23(30)26-19(24(31)32)15-16-20(25)28/h17-19,22H,5-16H2,1-4H3,(H2,25,28)(H,26,30)(H,27,29)(H,31,32)/t19-,22-/m0/s1 INCHIAUX=MFKUYTXHSKSHLX-UGKGYDQZSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282664 SCANS=5908 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016282666 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282666 SCANS=5909 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016282668 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282668 SCANS=5910 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016282670 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-11(2)9-14(20-15(21)10-12(3)4)16(22)19-8-6-5-7-13(18)17(23)24/h11-14H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=ZXNVCOGFJYWHET-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282670 SCANS=5911 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282672 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-alanine_L-asparagine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-11-16(23)20-13(2)17(24)21-14(18(25)26)12-15(19)22/h13-14H,3-12H2,1-2H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=BTYZSTPUDCIOAV-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282672 SCANS=5912 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016282674 PEPMASS=523.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-leucine_L-methionine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H50N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32)30-26(23-24(2)3)28(33)31-25(29(34)35)21-22-36-4/h9-10,12-13,15-16,24-26H,5-8,11,14,17-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b10-9-,13-12-,16-15-/t25-,26-/m0/s1 INCHIAUX=AZTKSXWVYDSDCG-LCNKILSKSA-N PUBMED=AP_214.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282674 SCANS=5913 55.437431 1455.969971 56.424011 1455.560059 56.45586 1457.22998 57.419029 1442.140015 57.818459 1470.689941 65.168732 1957.790039 67.257248 1532.930054 81.070831 1943.680054 93.070534 2886.360107 95.085968 2270.439941 100.67057 1957.01001 105.070351 2650.810059 119.086166 3945.050049 121.101822 1875.280029 133.102036 3809.590088 145.102173 2707.040039 147.116852 2828.790039 149.132568 8649.780273 159.116653 2572.530029 160.075714 51043.730469 173.133606 2688.620117 175.148453 8732.320312 177.10289 13160.219727 187.148804 3432.629883 201.163727 4383.379883 202.563431 2137.22998 213.165161 2452.5 215.181122 3541.310059 227.178085 2591.23999 239.867477 1958.73999 255.212021 2603.290039 283.241791 22080.179688 301.253601 2985.159912 341.440582 2013.579956 487.3302 10775.219727 505.341736 11267.950195 506.326263 2424.76001 523.356384 4882.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016282676 PEPMASS=540.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-leucine_L-methionine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H50N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(32)30-26(23-24(2)3)28(33)31-25(29(34)35)21-22-36-4/h9-10,12-13,15-16,24-26H,5-8,11,14,17-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b10-9-,13-12-,16-15-/t25-,26-/m0/s1 INCHIAUX=AZTKSXWVYDSDCG-LCNKILSKSA-N PUBMED=AP_214.mzML:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282676 SCANS=5914 92.546677 3444.189941 95.061096 23778.060547 106.795807 1620.0 107.086441 2347.850098 109.102676 1608.859985 112.087349 32250.150391 121.101624 2419.320068 129.997314 2328.26001 131.085922 2091.77002 133.101395 2240.419922 145.101944 2611.879883 149.132782 2130.610107 175.149139 3582.590088 201.163773 3250.939941 283.242188 7054.819824 422.318024 5220.549805 440.326965 17337.009766 522.368896 5950.540039 540.379944 57344.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016282678 PEPMASS=458.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H47N3O5/c1-18(2)14-10-8-6-4-5-7-9-11-16-21(29)27-22(19(3)28)23(30)26-20(24(31)32)15-12-13-17-25/h18-20,22,28H,4-17,25H2,1-3H3,(H,26,30)(H,27,29)(H,31,32)/t19-,20+,22+/m1/s1 INCHIAUX=BMWKAWGCKZXIMA-URVUXULASA-N PUBMED=AP_214.mzML:scan:3034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282678 SCANS=5915 51.67062 1803.819946 55.055061 4776.189941 57.07082 14448.070312 58.065769 1883.48999 66.923248 1814.540039 66.975182 2006.189941 67.054817 5178.830078 69.034027 1842.890015 69.070473 5723.259766 71.086319 12398.660156 72.081444 9834.379883 74.02446 18802.849609 81.070572 12320.549805 83.086052 3405.560059 84.081581 3795.379883 85.101753 23459.560547 93.070259 2587.129883 94.823013 1929.380005 95.080391 2441.800049 95.086143 31817.070312 98.060463 21295.589844 100.112587 1958.550049 101.071114 5884.060059 102.055397 125838.117188 109.101547 13853.169922 109.261482 1902.069946 110.096947 3443.139893 110.104889 1783.380005 112.076073 3371.129883 113.063713 3752.689941 113.071297 60450.890625 116.070801 20001.619141 126.204399 2152.620117 126.213699 1950.089966 127.086578 13634.070312 129.102097 12849.150391 130.08638 114327.757812 130.105743 7238.490234 130.956451 2111.639893 131.107391 2605.459961 133.928726 2423.310059 135.116531 2303.899902 137.070099 2032.75 144.080948 13612.919922 144.102112 18559.689453 145.060577 3416.820068 151.147873 5583.97998 153.102386 2539.429932 155.117844 112329.601562 156.101822 3452.040039 160.075272 2484.840088 161.079239 2280.949951 169.158493 35384.988281 172.144821 2270.26001 173.091827 6442.240234 186.091095 12849.959961 198.123642 607741.8125 199.107376 14198.730469 226.216461 46805.738281 227.138824 39145.101562 227.159958 1428.609985 240.231094 7445.419922 244.165482 185991.65625 290.207245 87634.617188 298.237488 2354.570068 323.269287 40801.289062 366.274841 417853.0 369.309143 9913.469727 392.335236 5191.830078 393.219269 2179.679932 394.342529 20263.529297 412.3172 84865.476562 422.326233 2750.52002 458.284821 32867.871094 458.358459 7686.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016282681 PEPMASS=338.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H27N3O4/c1-2-3-4-10-15(21)20-12-7-9-14(20)16(22)19-13(17(23)24)8-5-6-11-18/h1,13-14H,3-12,18H2,(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=XQAAELZTLYWLEK-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282681 SCANS=5916 51.452728 1204.599976 58.253971 1179.439941 61.07819 1492.140015 69.070518 2602.939941 86.097221 2390.360107 93.07019 1474.910034 102.055099 1699.130005 107.391747 1325.050049 112.076187 11562.910156 121.065002 35946.160156 129.102615 30440.449219 130.086212 2120.709961 136.181549 1660.47998 138.091553 11122.620117 138.964767 1457.72998 155.081161 2480.080078 158.117371 2238.909912 164.071823 1650.97998 175.144302 11322.259766 190.34166 1504.680054 201.123444 4075.949951 231.716446 1579.920044 272.592499 1514.819946 292.166351 18818.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016282683 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_214.mzML:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282683 SCANS=5917 54.55093 1464.439941 60.403252 1246.359985 69.070763 1627.0 76.795998 1333.130005 82.882317 1373.530029 87.850258 1365.859985 90.255379 1326.810059 91.054787 14391.209961 93.064949 2748.570068 93.070518 31744.910156 95.04969 6555.75 103.054672 20732.109375 105.045273 3505.02002 112.076286 11996.049805 121.065063 307710.25 143.665344 1448.51001 149.0961 7264.290039 164.070435 3240.060059 193.085968 15284.780273 210.112 3618.26001 232.133499 9659.070312 260.166412 2120.5 271.142303 1430.98999 276.123169 5448.850098 304.154144 225129.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016282685 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_214.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282685 SCANS=5918 51.189579 1347.72998 53.138592 1310.859985 56.050411 29914.089844 61.011551 14949.349609 70.065872 1435.02002 74.024384 3260.409912 74.060677 3899.919922 86.097031 2867.469971 87.02681 6511.580078 93.698792 1292.859985 102.055412 22982.800781 104.053307 123616.789062 128.243591 1421.640015 133.031906 139348.15625 150.058411 244485.03125 152.090012 2958.219971 152.10141 28258.779297 158.045151 3137.280029 168.058655 1614.579956 222.56427 1449.170044 307.267822 2022.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016282687 PEPMASS=527.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBENHHHUKSESFB-ZZMAAMMKSA-N PUBMED=AP_214.mzML:scan:3115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282687 SCANS=5919 57.07048 2048.26001 69.070686 2795.77002 70.605301 2137.790039 71.086189 2440.040039 74.209999 1657.349976 78.913017 1856.51001 79.63028 2045.550049 81.070686 3927.830078 85.028687 3102.070068 87.044601 4531.890137 89.060318 135959.296875 90.063667 23710.259766 95.086166 4957.009766 103.039589 11583.75 105.055237 2229.800049 107.070717 11108.450195 108.968117 2289.909912 113.720734 2065.090088 117.070412 6651.200195 126.855339 2140.610107 130.086365 6858.350098 130.639893 1929.939941 131.06987 3292.77002 132.080643 3233.25 133.085999 137226.015625 134.089371 41564.359375 143.072647 3155.879883 144.080826 666920.625 152.100281 2222.840088 155.060822 1886.670044 156.080658 2612.189941 159.092148 2819.530029 161.107361 66417.851562 161.135864 1974.579956 177.112076 44532.011719 178.115662 14907.849609 195.123016 3445.120117 221.138382 4113.810059 239.148422 7065.950195 240.152206 3629.47998 244.895615 2242.110107 256.14798 2068.139893 283.174805 5356.72998 284.179077 8597.610352 300.817413 2251.820068 327.200989 31329.330078 328.204987 30901.339844 350.629028 2402.149902 366.375153 2931.75 367.375946 12101.980469 406.310669 12128.169922 408.327057 15908.169922 423.3367 34590.148438 425.3526 60900.25 425.410858 3459.350098 527.496399 16403.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016282690 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_214.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282690 SCANS=5920 56.014519 1228.650024 56.253521 1087.47998 57.07074 1264.949951 58.675011 1236.699951 65.075073 1298.540039 67.055298 2056.26001 69.070702 12326.429688 70.065941 2059.800049 71.04995 29163.669922 74.024307 1361.449951 82.065742 8259.75 84.081467 5412.709961 85.993553 1474.150024 86.096832 7462.970215 90.055542 7531.459961 90.977287 3560.189941 91.058937 1719.150024 92.554268 2731.060059 98.0606 27492.730469 99.044579 265319.0625 102.055412 7181.669922 103.930939 1489.439941 110.060471 59078.820312 112.07608 44330.0 112.946373 1726.72998 123.03347 1611.170044 129.102417 120127.726562 130.086258 4201.649902 138.12793 3307.629883 158.117477 4695.200195 166.122726 15344.450195 175.144058 17559.109375 181.133362 44990.070312 209.128418 530649.625 227.138931 147357.34375 227.171997 2375.060059 255.169952 30561.630859 262.593079 1690.859985 273.18515 2928.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282692 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-12(6-7-14(18)21)16(23)20-13(17(24)25)8-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=YXZHMUGTAJNSTO-SPOOISQMSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282692 SCANS=5921 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282694 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_214.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282694 SCANS=5922 51.189579 1347.72998 53.138592 1310.859985 56.050411 29914.089844 61.011551 14949.349609 70.065872 1435.02002 74.024384 3260.409912 74.060677 3899.919922 86.097031 2867.469971 87.02681 6511.580078 93.698792 1292.859985 102.055412 22982.800781 104.053307 123616.789062 128.243591 1421.640015 133.031906 139348.15625 150.058411 244485.03125 152.090012 2958.219971 152.10141 28258.779297 158.045151 3137.280029 168.058655 1614.579956 222.56427 1449.170044 307.267822 2022.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016282696 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=SWGIYJWNBRFPFH-HFCJNZDQSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282696 SCANS=5923 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282698 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(19-15(22)8-7-12(3)21)16(23)20-13(17(24)25)6-4-5-9-18/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=YXLDYMPTMRMRLH-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282698 SCANS=5924 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282700 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_214.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282700 SCANS=5925 55.275398 1013.01001 66.167999 1213.959961 67.303787 1208.22998 69.070602 2997.379883 84.044922 3123.389893 86.097092 180269.390625 91.037743 1328.849976 112.039688 2034.369995 112.112572 1415.140015 129.138962 1402.280029 132.102051 213821.0625 140.033997 6379.350098 158.044724 13816.360352 210.228973 1334.339966 219.720901 1476.449951 234.064621 2735.02002 240.485214 1801.869995 271.893036 1342.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016282702 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-10(2)8-13(20)17-12(9-19)14(21)18-11(15(22)23)6-4-5-7-16/h10-12,19H,3-9,16H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t10?,11-,12+/m0/s1 INCHIAUX=YQZRXZNACXKKKY-GLXQMMQGSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282702 SCANS=5926 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282704 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=VUYWGCKJUNIHEM-GVXVVHGQSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282704 SCANS=5927 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282706 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(15-11(16)5-6-20-4)12(17)14-9(3)13(18)19/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=ZYDANUUPVLIHDL-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282706 SCANS=5928 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282708 PEPMASS=323.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)18-15(12(3)5-2)16(21)19-11-8-9-13(19)17(22)23/h1,12-13,15H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=RUFFPFREQXAFFG-YDHLFZDLSA-N PUBMED=AP_214.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282708 SCANS=5929 59.342419 1506.180054 63.531391 1426.420044 68.158638 1254.569946 69.03434 13075.379883 70.178749 1270.160034 77.856247 1271.51001 80.499062 1252.599976 91.054764 1776.030029 93.070267 3434.350098 100.250603 1284.569946 103.054543 2682.530029 104.703049 1359.75 121.065063 70995.679688 122.020432 1388.060059 143.50235 1543.790039 149.095184 3098.830078 186.09169 6225.02002 193.085999 3918.429932 196.664825 1324.48999 206.118057 7587.75 208.134659 1452.939941 234.148987 10811.230469 250.107239 17167.050781 278.138702 78644.40625 284.092926 1417.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016282711 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_214.mzML:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282711 SCANS=5930 60.38377 1301.939941 70.579536 1057.25 78.271072 1338.51001 90.055298 2284.780029 93.070419 2957.360107 103.054482 1457.810059 121.065079 47576.589844 144.081192 2964.850098 149.096115 2095.120117 152.27681 1368.27002 157.30658 1486.839966 164.070633 26089.820312 190.432434 1338.699951 192.100815 2397.26001 193.086105 6196.959961 208.060684 5194.600098 236.091568 45365.929688 268.263519 3842.379883 282.133331 1873.97998 313.32251 2468.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016282713 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_214.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282713 SCANS=5931 62.41753 1378.98999 68.641502 1354.25 86.097107 24173.589844 91.054817 13238.44043 95.049629 4692.200195 111.615044 1390.410034 112.112892 1617.819946 119.049362 21110.240234 121.064163 1788.780029 123.044167 32956.070312 132.102127 22632.25 136.07576 124091.148438 136.13031 1435.170044 144.013504 9400.209961 144.997879 2933.669922 147.044098 20097.910156 165.054611 110321.5625 182.081238 110148.46875 190.347977 1543.180054 212.076218 3738.199951 214.091858 2394.689941 240.231201 1545.52002 257.973267 1526.01001 268.263641 4185.290039 298.551056 1579.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016282715 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-serine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-2-3-4-8-13(20)17-9-6-5-7-11(16)14(21)18-12(10-19)15(22)23/h11-12,19H,2-10,16H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=RNLKYIPTYKNLTF-RYUDHWBXSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282715 SCANS=5932 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282717 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282717 SCANS=5933 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282719 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_214.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282719 SCANS=5934 53.32563 1145.400024 61.576351 1130.089966 61.88847 1436.680054 71.197594 1239.060059 79.720352 1212.959961 108.044891 1710.0 108.429108 1273.680054 135.044312 9864.120117 144.999207 1490.790039 146.602234 1403.459961 156.011368 2849.310059 156.076645 2116.290039 161.096024 10722.139648 175.084137 2737.669922 193.094955 5288.009766 217.133652 2647.139893 219.11084 1644.199951 265.116089 28368.830078 293.147339 3113.25 311.081116 5301.419922 311.157623 144686.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016282721 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_214.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282721 SCANS=5935 56.014519 1228.650024 56.253521 1087.47998 57.07074 1264.949951 58.675011 1236.699951 65.075073 1298.540039 67.055298 2056.26001 69.070702 12326.429688 70.065941 2059.800049 71.04995 29163.669922 74.024307 1361.449951 82.065742 8259.75 84.081467 5412.709961 85.993553 1474.150024 86.096832 7462.970215 90.055542 7531.459961 90.977287 3560.189941 91.058937 1719.150024 92.554268 2731.060059 98.0606 27492.730469 99.044579 265319.0625 102.055412 7181.669922 103.930939 1489.439941 110.060471 59078.820312 112.07608 44330.0 112.946373 1726.72998 123.03347 1611.170044 129.102417 120127.726562 130.086258 4201.649902 138.12793 3307.629883 158.117477 4695.200195 166.122726 15344.450195 175.144058 17559.109375 181.133362 44990.070312 209.128418 530649.625 227.138931 147357.34375 227.171997 2375.060059 255.169952 30561.630859 262.593079 1690.859985 273.18515 2928.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282723 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H24N2O4/c1-11(2)15(20-16(21)12(3)4)17(22)19-14(18(23)24)10-13-8-6-5-7-9-13/h5-9,11,14-15H,3,10H2,1-2,4H3,(H,19,22)(H,20,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=KRYREABJHMRUEJ-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:2191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282723 SCANS=5936 52.798401 1159.890015 77.803978 1135.209961 85.065369 1869.900024 95.901871 1463.449951 96.537651 1286.319946 117.069801 1272.670044 119.320999 1363.01001 128.953781 1689.109985 132.081085 4988.620117 144.080978 1770.5 159.068069 7508.669922 160.075714 56943.96875 188.106934 3118.600098 204.066223 1921.719971 220.096512 3466.459961 232.096817 101624.742188 249.123367 17044.339844 259.381409 1631.560059 316.153473 2357.050049 333.180359 4598.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016282725 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_214.mzML:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282725 SCANS=5937 56.415138 1146.790039 71.086243 3789.199951 74.024391 1638.73999 88.112923 2409.76001 89.060303 4331.27002 97.665337 1697.589966 98.060631 4643.040039 99.080841 8208.740234 102.055397 14978.040039 113.07151 10038.120117 116.070976 1870.349976 127.086487 3045.52002 129.73114 1467.209961 130.086456 10820.799805 133.086197 2003.780029 144.101807 2371.939941 155.118057 15636.419922 156.13829 15019.519531 162.091599 2595.899902 172.076096 4489.470215 173.90889 1871.099976 189.102356 19014.810547 198.123749 105695.46875 199.10817 4686.549805 200.07077 3842.280029 227.138229 2413.25 244.165497 20634.820312 253.191467 6756.839844 259.109039 1551.170044 273.157532 3130.120117 287.175293 4196.200195 290.207428 8331.230469 296.196869 55417.660156 342.23819 12537.719727 388.25943 4373.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016282727 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_214.mzML:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282727 SCANS=5938 58.34304 1284.219971 60.616562 1481.849976 61.546131 1356.640015 69.941467 1524.619995 71.086418 7755.169922 72.081528 6397.02002 76.750282 1381.51001 77.854309 1468.920044 78.299316 1501.170044 89.060318 3524.169922 92.554367 1588.949951 99.081001 3398.209961 102.055511 9916.040039 107.552307 1567.849976 110.034912 1445.030029 113.071373 13140.900391 123.239517 1876.800049 127.086807 6320.569824 130.08606 7580.930176 133.086395 3040.649902 145.060989 5623.759766 155.105103 2489.100098 155.117889 49075.058594 158.19931 1623.619995 170.154114 10937.769531 172.14444 5751.47998 173.091507 8297.919922 173.127686 1669.099976 177.113373 2315.73999 198.123825 108415.023438 227.138733 35743.53125 244.16597 42917.820312 244.190903 1943.459961 290.206177 3046.97998 296.196869 8456.849609 342.238556 42682.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016282730 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_214.mzML:scan:2147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282730 SCANS=5939 55.124691 1455.630005 57.38311 1453.790039 71.086273 25070.980469 74.024323 9226.549805 84.081688 2205.75 89.060532 4593.799805 97.35257 1436.069946 98.060371 7751.459961 99.080902 24439.279297 99.086708 1981.469971 102.055397 63145.921875 108.685272 1621.910034 110.409073 1460.25 113.071342 13281.719727 116.070801 12069.5 127.086983 4259.709961 130.086441 58298.730469 130.095703 3358.719971 132.897934 1565.060059 133.086716 2389.27002 139.313339 1675.76001 140.384613 1644.439941 144.10202 9060.099609 155.11792 25142.089844 155.129868 1925.920044 156.138077 16101.209961 156.147934 1497.5 160.534912 1909.819946 177.113342 2390.639893 198.123672 173024.8125 199.108002 5192.359863 201.159973 2934.159912 227.139725 5715.330078 244.165436 86125.226562 253.191147 12519.5 290.207062 55072.820312 290.237671 2954.379883 296.196655 179948.671875 299.234039 3476.22998 311.182709 1625.72998 342.238647 34128.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016282732 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_214.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282732 SCANS=5940 51.189579 1347.72998 53.138592 1310.859985 56.050411 29914.089844 61.011551 14949.349609 70.065872 1435.02002 74.024384 3260.409912 74.060677 3899.919922 86.097031 2867.469971 87.02681 6511.580078 93.698792 1292.859985 102.055412 22982.800781 104.053307 123616.789062 128.243591 1421.640015 133.031906 139348.15625 150.058411 244485.03125 152.090012 2958.219971 152.10141 28258.779297 158.045151 3137.280029 168.058655 1614.579956 222.56427 1449.170044 307.267822 2022.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016282734 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)16-9(3)13(20)17-10(14(21)22)5-6-11(15)18/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=KBEIEJIPTPHNAQ-AGROOBSYSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282734 SCANS=5941 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282736 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)41-36(4)39(44)42-38(40(45)46)35(3)6-2/h35-36,38H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ULDGKKHTQVDCAD-LYDQXETESA-N PUBMED=AP_214.mzML:scan:3537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282736 SCANS=5942 55.05513 2833.169922 65.957993 1787.290039 67.302803 1896.219971 69.070602 4978.129883 72.045258 30144.589844 81.070503 4470.890137 83.086067 3248.969971 84.28096 1824.089966 88.112457 3515.01001 92.546112 5172.410156 93.070976 2163.459961 95.085953 7487.049805 97.102043 3409.01001 109.102089 4597.799805 109.334923 2509.219971 114.09201 11280.639648 128.10675 7891.689941 142.122467 11394.139648 147.116592 2379.199951 156.138367 7923.720215 170.153885 5461.419922 183.348343 2224.600098 184.168976 4246.930176 198.185608 2192.620117 201.54892 2077.209961 212.200668 4208.25 226.216415 3716.040039 245.226486 2642.699951 308.294678 283616.125 351.344055 8106.089844 352.348236 7456.830078 353.35199 3523.540039 664.113159 2266.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016282738 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_214.mzML:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282738 SCANS=5943 60.38377 1301.939941 70.579536 1057.25 78.271072 1338.51001 90.055298 2284.780029 93.070419 2957.360107 103.054482 1457.810059 121.065079 47576.589844 144.081192 2964.850098 149.096115 2095.120117 152.27681 1368.27002 157.30658 1486.839966 164.070633 26089.820312 190.432434 1338.699951 192.100815 2397.26001 193.086105 6196.959961 208.060684 5194.600098 236.091568 45365.929688 268.263519 3842.379883 282.133331 1873.97998 313.32251 2468.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016282740 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_214.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282740 SCANS=5944 62.41753 1378.98999 68.641502 1354.25 86.097107 24173.589844 91.054817 13238.44043 95.049629 4692.200195 111.615044 1390.410034 112.112892 1617.819946 119.049362 21110.240234 121.064163 1788.780029 123.044167 32956.070312 132.102127 22632.25 136.07576 124091.148438 136.13031 1435.170044 144.013504 9400.209961 144.997879 2933.669922 147.044098 20097.910156 165.054611 110321.5625 182.081238 110148.46875 190.347977 1543.180054 212.076218 3738.199951 214.091858 2394.689941 240.231201 1545.52002 257.973267 1526.01001 268.263641 4185.290039 298.551056 1579.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016282742 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=AP_214.mzML:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282742 SCANS=5945 55.05518 2284.820068 63.72673 1542.819946 66.044823 1736.839966 66.473869 1647.189941 67.054932 6092.540039 69.070587 6667.830078 72.081703 2819.830078 74.024231 5766.569824 79.054779 5066.140137 80.510094 1382.619995 81.070831 2358.399902 83.08622 4074.070068 83.84095 1402.849976 86.785797 1807.26001 90.414139 1647.0 93.070587 11365.240234 94.790604 1705.5 97.065247 3207.26001 98.060631 7426.399902 102.048943 3198.969971 102.055458 42872.308594 107.086014 9913.099609 109.101883 1869.369995 111.0812 2240.810059 113.071404 18499.009766 116.070877 6170.700195 125.095901 2558.050049 127.087059 4994.680176 130.086517 42050.070312 135.116852 22578.380859 144.08107 4061.889893 144.102112 4618.080078 146.023819 2792.939941 153.127365 2773.72998 155.117889 29002.310547 156.138077 4303.700195 158.800446 1775.219971 178.003845 1970.01001 184.169067 2748.040039 198.123779 150848.125 199.108215 3165.139893 201.159744 2493.389893 210.185257 6075.009766 217.144318 2299.139893 219.871918 1722.589966 227.139313 5988.069824 244.165726 49050.359375 244.188934 1635.719971 290.20755 31733.150391 298.251221 1772.48999 307.237762 11882.870117 350.243835 178840.890625 353.276215 3274.97998 396.285065 14700.0 424.514313 1781.439941 442.128418 2537.360107 442.272797 3786.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016282744 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)10-14(21)19-13(8-6-7-9-18)16(22)20-15(11(2)3)17(23)24/h11-13,15H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=DRUXMVJTMPFPKR-MHEXWIEDSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282744 SCANS=5946 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282746 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-17(21(28)29)13-11-12-15-22/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=CLPWTEAZYQMYJF-AOIWGVFYSA-N PUBMED=AP_214.mzML:scan:2919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282746 SCANS=5947 53.28569 1401.949951 54.960979 1503.319946 55.055241 2348.73999 55.781952 1408.77002 56.01437 1649.51001 57.070839 44708.5 58.06599 3276.810059 67.054947 3526.840088 67.79184 1714.48999 70.066254 2260.709961 72.081444 7294.950195 74.024483 17265.109375 84.081451 6278.5 98.06057 16209.360352 100.112846 2986.620117 101.071259 2840.310059 102.055458 128931.132812 109.101677 13594.919922 113.063667 2747.389893 113.07132 38537.308594 116.070839 21309.609375 119.08593 12485.540039 120.089127 6457.069824 127.086861 15531.910156 127.11203 55350.070312 129.102097 2164.330078 130.086426 129717.632812 144.081299 4768.47998 144.102066 20343.410156 147.113403 1890.609985 149.496002 1929.160034 155.117844 70252.84375 173.128464 1835.25 184.169785 19430.529297 198.123764 477195.875 199.107742 8417.75 201.15976 4210.310059 226.15506 2304.530029 227.138321 14385.55957 244.165588 171094.953125 267.919708 2161.780029 273.180969 4086.01001 281.222412 44968.050781 290.174683 3921.75 290.207336 91736.617188 324.228058 571299.0 327.264221 12340.740234 370.270081 72582.1875 416.311066 6601.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016282749 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(18)7-5-6-10-19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=MHMBVOHEXMODBO-WHOFXGATSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282749 SCANS=5948 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282751 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-alanine_L-glutamine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-16(23)20-13(2)17(24)21-14(18(25)26)11-12-15(19)22/h13-14H,3-12H2,1-2H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=OHYNDWHWNZONQJ-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282751 SCANS=5949 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016282753 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-serine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-2-3-4-8-13(20)17-11(7-5-6-9-16)14(21)18-12(10-19)15(22)23/h11-12,19H,2-10,16H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=BVEKQUMWWDIZBE-RYUDHWBXSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282753 SCANS=5950 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282755 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=JOWHBSKHXAFPEI-WHOFXGATSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282755 SCANS=5951 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282757 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_214.mzML:scan:2230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282757 SCANS=5952 53.03952 11233.650391 65.039757 7193.939941 77.03894 33554.140625 79.054863 7638.970215 83.217613 5118.330078 91.054802 300363.0 93.070473 743672.75 95.044067 8143.339844 95.049698 120545.273438 103.054688 444434.875 105.04509 35492.601562 105.070122 10508.629883 107.049454 11013.410156 115.72422 6072.740234 118.065109 15378.759766 119.049347 45806.421875 120.057266 8774.900391 121.065086 10278745.0 135.043961 48077.058594 136.076172 17029.210938 146.048645 9825.540039 146.060089 186774.03125 147.044327 39612.550781 147.080017 10484.110352 149.096161 565302.5625 163.062729 19728.800781 164.070572 4456905.5 165.054565 234608.5 174.065231 8737.650391 174.091248 19385.789062 192.101868 408234.09375 193.085968 1216146.125 208.060486 781112.4375 208.081558 6953.259766 226.070816 38466.980469 236.09169 6933005.5 238.142914 6995.529785 254.101913 23032.320312 282.133759 132172.375 END IONS BEGIN IONS TITLE=CCMSLIB00016282759 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_214.mzML:scan:2877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282759 SCANS=5953 53.04771 4203.390137 53.216148 4931.02002 56.011959 6033.97998 56.01432 9651.849609 59.3568 5310.609863 63.02433 4748.149902 69.07074 24576.5 77.291748 4618.049805 89.038986 8154.910156 89.060677 4916.52002 93.927177 5561.129883 107.996773 5140.160156 112.075569 6225.660156 115.04216 5780.390137 116.049759 41625.179688 118.065277 11178.110352 128.049652 55620.539062 129.650177 5045.5 134.060379 16404.390625 143.060562 45737.78125 144.044464 1526339.25 146.060059 154943.328125 155.059952 7205.200195 161.047897 10089.879883 162.054504 73515.007812 167.225464 4839.089844 171.055267 100786.898438 172.039276 12809.799805 174.054993 106870.226562 187.050171 340224.90625 199.050201 3143226.5 213.065506 8162.720215 217.061371 47439.890625 240.231674 7811.470215 241.235291 22361.320312 255.112671 364067.625 272.138947 27581.960938 298.118439 824430.25 316.128326 14304.219727 326.556732 5789.189941 344.850372 7531.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016282761 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_214.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282761 SCANS=5954 51.189579 1347.72998 53.138592 1310.859985 56.050411 29914.089844 61.011551 14949.349609 70.065872 1435.02002 74.024384 3260.409912 74.060677 3899.919922 86.097031 2867.469971 87.02681 6511.580078 93.698792 1292.859985 102.055412 22982.800781 104.053307 123616.789062 128.243591 1421.640015 133.031906 139348.15625 150.058411 244485.03125 152.090012 2958.219971 152.10141 28258.779297 158.045151 3137.280029 168.058655 1614.579956 222.56427 1449.170044 307.267822 2022.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016282763 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-6-10(2)13(20)18-12(9-19)14(21)17-8-5-4-7-11(16)15(22)23/h10-12,19H,3-9,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10?,11-,12-/m0/s1 INCHIAUX=INZIIABKEMNTPR-RAMGSTBQSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282763 SCANS=5955 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282765 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-2-3-4-8-13(20)17-12(10-19)14(21)18-11(15(22)23)7-5-6-9-16/h11-12,19H,2-10,16H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t11-,12+/m0/s1 INCHIAUX=ZYROJXSTUGZLLC-NWDGAFQWSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282765 SCANS=5956 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282768 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282768 SCANS=5957 51.024181 1533.920044 54.245041 1427.099976 64.488907 1414.969971 68.215302 1539.819946 75.840698 1546.52002 79.055061 6712.569824 90.844833 2028.030029 91.054893 7577.140137 92.554062 5205.330078 93.070396 12041.799805 95.049477 3870.97998 103.054741 80902.1875 107.049667 24949.960938 109.266983 1695.910034 112.97998 1896.22998 118.064987 2336.159912 120.081093 1823792.875 131.049301 49034.199219 136.955704 2001.660034 142.568909 2095.159912 149.059814 48122.039062 164.920181 3514.409912 166.086319 1014230.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016282770 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282770 SCANS=5958 53.33448 1163.51001 61.432209 1270.390015 67.386391 1462.569946 71.950363 1377.290039 72.902023 1389.75 76.032127 1518.199951 78.314873 1227.02002 88.637466 1368.689941 92.547897 1878.069946 106.497871 1209.170044 118.81427 1382.310059 160.076126 7438.259766 188.068268 81428.921875 209.131866 1457.51001 280.718506 1788.23999 343.299133 1658.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016282772 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,19)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=RUELIHTUNQLDPG-OBGXAZDVSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282772 SCANS=5959 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282774 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_214.mzML:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282774 SCANS=5960 54.55093 1464.439941 60.403252 1246.359985 69.070763 1627.0 76.795998 1333.130005 82.882317 1373.530029 87.850258 1365.859985 90.255379 1326.810059 91.054787 14391.209961 93.064949 2748.570068 93.070518 31744.910156 95.04969 6555.75 103.054672 20732.109375 105.045273 3505.02002 112.076286 11996.049805 121.065063 307710.25 143.665344 1448.51001 149.0961 7264.290039 164.070435 3240.060059 193.085968 15284.780273 210.112 3618.26001 232.133499 9659.070312 260.166412 2120.5 271.142303 1430.98999 276.123169 5448.850098 304.154144 225129.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016282776 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)16-7-5-4-6-10(15)13(20)17-11(8-18)14(21)22/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/b9-3+/t10-,11-/m0/s1 INCHIAUX=DRYGGARCNGEFKX-HJUGMNLHSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282776 SCANS=5961 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282778 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282778 SCANS=5962 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282780 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282780 SCANS=5963 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282782 PEPMASS=523.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-isoleucine_L-methionine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H50N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)31-27(24(3)6-2)28(33)30-25(29(34)35)22-23-36-4/h10-11,13-14,16-17,24-25,27H,5-9,12,15,18-23H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/b11-10-,14-13-,17-16-/t24-,25+,27-/m1/s1 INCHIAUX=ZMROMEPLHUBFSI-ZFBLPBFFSA-N PUBMED=AP_214.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282782 SCANS=5964 55.437431 1455.969971 56.424011 1455.560059 56.45586 1457.22998 57.419029 1442.140015 57.818459 1470.689941 65.168732 1957.790039 67.257248 1532.930054 81.070831 1943.680054 93.070534 2886.360107 95.085968 2270.439941 100.67057 1957.01001 105.070351 2650.810059 119.086166 3945.050049 121.101822 1875.280029 133.102036 3809.590088 145.102173 2707.040039 147.116852 2828.790039 149.132568 8649.780273 159.116653 2572.530029 160.075714 51043.730469 173.133606 2688.620117 175.148453 8732.320312 177.10289 13160.219727 187.148804 3432.629883 201.163727 4383.379883 202.563431 2137.22998 213.165161 2452.5 215.181122 3541.310059 227.178085 2591.23999 239.867477 1958.73999 255.212021 2603.290039 283.241791 22080.179688 301.253601 2985.159912 341.440582 2013.579956 487.3302 10775.219727 505.341736 11267.950195 506.326263 2424.76001 523.356384 4882.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016282784 PEPMASS=540.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-isoleucine_L-methionine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H50N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)31-27(24(3)6-2)28(33)30-25(29(34)35)22-23-36-4/h10-11,13-14,16-17,24-25,27H,5-9,12,15,18-23H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/b11-10-,14-13-,17-16-/t24-,25+,27-/m1/s1 INCHIAUX=ZMROMEPLHUBFSI-ZFBLPBFFSA-N PUBMED=AP_214.mzML:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282784 SCANS=5965 92.546677 3444.189941 95.061096 23778.060547 106.795807 1620.0 107.086441 2347.850098 109.102676 1608.859985 112.087349 32250.150391 121.101624 2419.320068 129.997314 2328.26001 131.085922 2091.77002 133.101395 2240.419922 145.101944 2611.879883 149.132782 2130.610107 175.149139 3582.590088 201.163773 3250.939941 283.242188 7054.819824 422.318024 5220.549805 440.326965 17337.009766 522.368896 5950.540039 540.379944 57344.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016282787 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)16-9(3)13(20)17-11(18)7-6-10(15)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,19)(H,21,22)(H,17,18,20)/t8?,9-,10-/m0/s1 INCHIAUX=CJKSIFKDCXUNSJ-AGROOBSYSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282787 SCANS=5966 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282789 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-asparagine_L-valine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-14(22)19-12(10-13(18)21)16(23)20-15(11(2)3)17(24)25/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=MFQKOSZOFDRBBG-WFASDCNBSA-N PUBMED=AP_214.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282789 SCANS=5967 51.61454 1262.540039 57.055882 1124.709961 66.678673 1333.790039 68.489754 1427.699951 69.034317 27841.970703 77.782677 1351.189941 80.305527 1269.790039 98.060654 3271.179932 102.055412 3008.97998 103.260933 1360.339966 105.205437 1468.880005 130.086639 2163.800049 139.242004 1610.900024 152.875351 1524.910034 223.143997 18584.5 226.24736 1730.23999 232.132782 1498.72998 266.149811 136703.90625 312.191193 6334.779785 314.218903 1562.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016282791 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-asparagine_L-valine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-8-9-14(22)19-12(10-13(18)21)16(23)20-15(11(2)3)17(24)25/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=MFQKOSZOFDRBBG-WFASDCNBSA-N PUBMED=AP_214.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282791 SCANS=5968 53.76041 1225.26001 54.301601 1150.900024 63.50288 1326.810059 69.030586 2069.850098 69.03434 40162.238281 69.037903 2654.22998 74.024696 1498.099976 76.809921 1524.640015 92.547882 2603.850098 98.060852 3007.669922 102.055763 6105.100098 113.071564 2385.090088 127.086517 2093.620117 130.086868 6844.149902 155.118134 5198.370117 158.158936 1481.130005 162.789551 1332.469971 188.174164 1451.949951 198.123871 50951.929688 223.144089 11846.629883 244.166367 7494.589844 253.186844 1829.449951 266.149872 139194.21875 269.856171 1973.709961 290.208832 4838.890137 312.192047 14270.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016282793 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-serine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-10(2)8-13(20)17-7-5-4-6-11(16)14(21)18-12(9-19)15(22)23/h10-12,19H,3-9,16H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t10?,11-,12-/m0/s1 INCHIAUX=HKBRYKUPDHPDJL-RAMGSTBQSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282793 SCANS=5969 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282795 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282795 SCANS=5970 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016282797 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282797 SCANS=5971 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016282799 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282799 SCANS=5972 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282801 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282801 SCANS=5973 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282804 PEPMASS=338.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H27N3O4/c1-2-3-4-10-15(21)19-13(8-5-6-11-18)16(22)20-12-7-9-14(20)17(23)24/h1,13-14H,3-12,18H2,(H,19,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=YLBMLWDPGYJGSS-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282804 SCANS=5974 51.452728 1204.599976 58.253971 1179.439941 61.07819 1492.140015 69.070518 2602.939941 86.097221 2390.360107 93.07019 1474.910034 102.055099 1699.130005 107.391747 1325.050049 112.076187 11562.910156 121.065002 35946.160156 129.102615 30440.449219 130.086212 2120.709961 136.181549 1660.47998 138.091553 11122.620117 138.964767 1457.72998 155.081161 2480.080078 158.117371 2238.909912 164.071823 1650.97998 175.144302 11322.259766 190.34166 1504.680054 201.123444 4075.949951 231.716446 1579.920044 272.592499 1514.819946 292.166351 18818.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016282806 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-2-3-4-8-13(20)18-12(10-19)14(21)17-9-6-5-7-11(16)15(22)23/h11-12,19H,2-10,16H2,1H3,(H,17,21)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=FQUJUUKKRGQPOP-RYUDHWBXSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282806 SCANS=5975 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282808 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_214.mzML:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282808 SCANS=5976 60.38377 1301.939941 70.579536 1057.25 78.271072 1338.51001 90.055298 2284.780029 93.070419 2957.360107 103.054482 1457.810059 121.065079 47576.589844 144.081192 2964.850098 149.096115 2095.120117 152.27681 1368.27002 157.30658 1486.839966 164.070633 26089.820312 190.432434 1338.699951 192.100815 2397.26001 193.086105 6196.959961 208.060684 5194.600098 236.091568 45365.929688 268.263519 3842.379883 282.133331 1873.97998 313.32251 2468.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016282810 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_214.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282810 SCANS=5977 62.41753 1378.98999 68.641502 1354.25 86.097107 24173.589844 91.054817 13238.44043 95.049629 4692.200195 111.615044 1390.410034 112.112892 1617.819946 119.049362 21110.240234 121.064163 1788.780029 123.044167 32956.070312 132.102127 22632.25 136.07576 124091.148438 136.13031 1435.170044 144.013504 9400.209961 144.997879 2933.669922 147.044098 20097.910156 165.054611 110321.5625 182.081238 110148.46875 190.347977 1543.180054 212.076218 3738.199951 214.091858 2394.689941 240.231201 1545.52002 257.973267 1526.01001 268.263641 4185.290039 298.551056 1579.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016282812 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282812 SCANS=5978 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282814 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282814 SCANS=5979 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282816 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282816 SCANS=5980 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282818 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282818 SCANS=5981 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282820 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_214.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282820 SCANS=5982 53.32563 1145.400024 61.576351 1130.089966 61.88847 1436.680054 71.197594 1239.060059 79.720352 1212.959961 108.044891 1710.0 108.429108 1273.680054 135.044312 9864.120117 144.999207 1490.790039 146.602234 1403.459961 156.011368 2849.310059 156.076645 2116.290039 161.096024 10722.139648 175.084137 2737.669922 193.094955 5288.009766 217.133652 2647.139893 219.11084 1644.199951 265.116089 28368.830078 293.147339 3113.25 311.081116 5301.419922 311.157623 144686.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016282822 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-14(21)7-6-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=GUYRCXGIGXWBIM-SPOOISQMSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282822 SCANS=5983 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282824 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N3O5/c1-10(2)13(15(21)22)18-14(20)11(16)6-4-5-8-17-12(19)7-9-23-3/h10-11,13H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=BTJOQJHJZXDPSX-AAEUAGOBSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282824 SCANS=5984 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282827 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282827 SCANS=5985 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282829 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282829 SCANS=5986 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282831 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12+,15-/m1/s1 INCHIAUX=YXDKJVKTKKYNEP-TYNCELHUSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282831 SCANS=5987 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282833 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)16-8-12(18)15-6-4-3-5-10(14)13(19)20/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1 INCHIAUX=WHNYTAMLGMHORJ-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282833 SCANS=5988 55.05513 6347.069824 58.065842 2986.01001 70.065979 8656.0 71.061241 10564.219727 72.081482 5297.410156 73.076859 2161.97998 74.024498 13597.540039 77.719597 1359.849976 82.065857 1687.280029 83.060768 1620.349976 84.081612 3712.790039 85.076759 2378.77002 98.060562 115420.273438 98.096764 4146.529785 99.091919 5521.689941 100.075752 2206.320068 100.112556 4516.290039 101.107147 1470.180054 102.055359 29065.689453 103.559067 1358.170044 110.096733 8309.030273 113.941467 1934.829956 116.07093 49035.171875 117.066147 10601.169922 125.107536 26362.189453 127.123207 3100.030029 127.729637 1488.949951 130.086136 2529.830078 142.08638 7463.410156 142.097412 4125.359863 144.080795 21391.259766 144.101868 54138.621094 145.097229 26271.410156 168.113129 207206.1875 170.128815 18420.589844 171.076813 3382.800049 171.112778 4824.870117 196.108124 3056.030029 199.144089 20514.310547 214.119034 15428.089844 214.155228 9152.769531 216.170471 2955.050049 242.14975 601447.8125 271.143738 6334.029785 288.122864 8164.799805 288.191681 40691.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016282835 PEPMASS=458.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H47N3O5/c1-18(2)14-10-8-6-4-5-7-9-11-16-21(29)27-22(19(3)28)23(30)26-17-13-12-15-20(25)24(31)32/h18-20,22,28H,4-17,25H2,1-3H3,(H,26,30)(H,27,29)(H,31,32)/t19-,20+,22+/m1/s1 INCHIAUX=YEVBYHRAJBHLQY-URVUXULASA-N PUBMED=AP_214.mzML:scan:3034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282835 SCANS=5989 51.67062 1803.819946 55.055061 4776.189941 57.07082 14448.070312 58.065769 1883.48999 66.923248 1814.540039 66.975182 2006.189941 67.054817 5178.830078 69.034027 1842.890015 69.070473 5723.259766 71.086319 12398.660156 72.081444 9834.379883 74.02446 18802.849609 81.070572 12320.549805 83.086052 3405.560059 84.081581 3795.379883 85.101753 23459.560547 93.070259 2587.129883 94.823013 1929.380005 95.080391 2441.800049 95.086143 31817.070312 98.060463 21295.589844 100.112587 1958.550049 101.071114 5884.060059 102.055397 125838.117188 109.101547 13853.169922 109.261482 1902.069946 110.096947 3443.139893 110.104889 1783.380005 112.076073 3371.129883 113.063713 3752.689941 113.071297 60450.890625 116.070801 20001.619141 126.204399 2152.620117 126.213699 1950.089966 127.086578 13634.070312 129.102097 12849.150391 130.08638 114327.757812 130.105743 7238.490234 130.956451 2111.639893 131.107391 2605.459961 133.928726 2423.310059 135.116531 2303.899902 137.070099 2032.75 144.080948 13612.919922 144.102112 18559.689453 145.060577 3416.820068 151.147873 5583.97998 153.102386 2539.429932 155.117844 112329.601562 156.101822 3452.040039 160.075272 2484.840088 161.079239 2280.949951 169.158493 35384.988281 172.144821 2270.26001 173.091827 6442.240234 186.091095 12849.959961 198.123642 607741.8125 199.107376 14198.730469 226.216461 46805.738281 227.138824 39145.101562 227.159958 1428.609985 240.231094 7445.419922 244.165482 185991.65625 290.207245 87634.617188 298.237488 2354.570068 323.269287 40801.289062 366.274841 417853.0 369.309143 9913.469727 392.335236 5191.830078 393.219269 2179.679932 394.342529 20263.529297 412.3172 84865.476562 422.326233 2750.52002 458.284821 32867.871094 458.358459 7686.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016282837 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282837 SCANS=5990 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016282840 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282840 SCANS=5991 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016282842 PEPMASS=523.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-methionine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H50N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)30-25(22-23-36-4)28(33)31-27(29(34)35)24(3)6-2/h10-11,13-14,16-17,24-25,27H,5-9,12,15,18-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b11-10-,14-13-,17-16-/t24-,25+,27-/m0/s1 INCHIAUX=HBQVKGZJEAQWHA-SHTBEJQASA-N PUBMED=AP_214.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282842 SCANS=5992 55.437431 1455.969971 56.424011 1455.560059 56.45586 1457.22998 57.419029 1442.140015 57.818459 1470.689941 65.168732 1957.790039 67.257248 1532.930054 81.070831 1943.680054 93.070534 2886.360107 95.085968 2270.439941 100.67057 1957.01001 105.070351 2650.810059 119.086166 3945.050049 121.101822 1875.280029 133.102036 3809.590088 145.102173 2707.040039 147.116852 2828.790039 149.132568 8649.780273 159.116653 2572.530029 160.075714 51043.730469 173.133606 2688.620117 175.148453 8732.320312 177.10289 13160.219727 187.148804 3432.629883 201.163727 4383.379883 202.563431 2137.22998 213.165161 2452.5 215.181122 3541.310059 227.178085 2591.23999 239.867477 1958.73999 255.212021 2603.290039 283.241791 22080.179688 301.253601 2985.159912 341.440582 2013.579956 487.3302 10775.219727 505.341736 11267.950195 506.326263 2424.76001 523.356384 4882.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016282844 PEPMASS=540.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-methionine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H50N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)30-25(22-23-36-4)28(33)31-27(29(34)35)24(3)6-2/h10-11,13-14,16-17,24-25,27H,5-9,12,15,18-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b11-10-,14-13-,17-16-/t24-,25+,27-/m0/s1 INCHIAUX=HBQVKGZJEAQWHA-SHTBEJQASA-N PUBMED=AP_214.mzML:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282844 SCANS=5993 92.546677 3444.189941 95.061096 23778.060547 106.795807 1620.0 107.086441 2347.850098 109.102676 1608.859985 112.087349 32250.150391 121.101624 2419.320068 129.997314 2328.26001 131.085922 2091.77002 133.101395 2240.419922 145.101944 2611.879883 149.132782 2130.610107 175.149139 3582.590088 201.163773 3250.939941 283.242188 7054.819824 422.318024 5220.549805 440.326965 17337.009766 522.368896 5950.540039 540.379944 57344.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016282846 PEPMASS=302.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282846 SCANS=5994 52.896709 1204.680054 53.708981 1396.630005 53.733749 1209.449951 58.065948 5267.97998 65.489243 1291.459961 67.984459 1370.920044 70.065933 80063.453125 72.081596 18344.449219 72.419258 1469.339966 73.218407 1354.589966 74.024437 23558.259766 79.436943 1503.050049 84.076767 2264.469971 84.081451 37173.609375 88.039963 11507.450195 92.55307 1871.579956 96.081444 2124.97998 98.060341 6241.720215 98.096947 61131.890625 100.112473 8083.910156 102.055397 105357.546875 110.096779 27578.619141 113.137459 1634.01001 114.055313 28769.880859 114.102783 3541.330078 116.070923 139368.828125 127.123177 5438.75 130.086349 122625.117188 131.128906 2226.070068 141.102112 8529.709961 142.086304 365127.15625 144.101944 201992.296875 153.102341 18916.660156 155.117783 2107.909912 156.101654 4824.529785 156.138336 4644.439941 157.076141 1685.47998 159.11261 4724.950195 161.128357 13015.629883 187.144089 539983.1875 199.107483 2078.219971 199.143982 60528.21875 201.159668 6183.680176 210.123535 6034.529785 213.123352 6774.080078 213.159302 15092.129883 225.1026 4120.430176 242.128922 2642.98999 244.438477 2019.790039 256.165314 29182.679688 256.190186 3028.550049 259.163391 6120.589844 268.107452 4722.319824 302.207214 304721.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016282849 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N3O5/c1-9(2)13(18-12(20)8-10(3)19)14(21)17-11(15(22)23)6-4-5-7-16/h9-11,13,19H,4-8,16H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t10?,11-,13-/m0/s1 INCHIAUX=JCYLXNREQMJNGS-KUNJKIHDSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282849 SCANS=5995 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282851 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-12(19)16-9(2)13(20)17-10(14(21)22)7-8-11(15)18/h9-10H,3-8H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=ZMESWVGEDUYXHB-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282851 SCANS=5996 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282853 PEPMASS=605.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-threonine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C35H60N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(40)37-33(28(2)38)34(41)36-31(35(42)43)27-29-23-25-30(39)26-24-29/h23-26,28,31,33,38-39H,3-22,27H2,1-2H3,(H,36,41)(H,37,40)(H,42,43)/t28-,31+,33+/m1/s1 INCHIAUX=PLEPWTSGZCOFPV-PDJGWCFMSA-N PUBMED=AP_214.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282853 SCANS=5997 50.07523 1917.619995 55.055222 3233.530029 57.07029 2318.370117 67.054901 10308.530273 69.07058 7427.330078 72.081383 3607.76001 75.233543 2117.350098 76.8927 2264.459961 79.054977 13663.030273 81.070587 41656.648438 83.086166 11813.849609 86.097038 5204.240234 91.054626 12950.599609 93.070396 33027.058594 95.086098 48103.269531 97.101646 4163.299805 98.060516 5796.450195 102.055443 8582.080078 105.070351 45151.71875 107.085968 46327.398438 109.101562 37324.050781 112.076141 8891.660156 115.087143 18542.859375 116.070663 3412.129883 117.070152 9124.25 119.085854 52239.289062 119.094208 3455.449951 121.064789 4486.629883 121.10141 60349.820312 123.080391 3515.100098 123.117104 36462.699219 129.069901 4006.909912 129.10231 49888.109375 130.086792 2757.810059 131.085632 43117.429688 133.101257 58703.0 135.080643 2769.679932 135.116898 35548.570312 137.132751 6571.109863 143.08577 14568.269531 144.080933 6435.169922 144.092438 2762.75 144.10231 15863.730469 145.101212 62838.449219 145.111404 2128.320068 147.116943 60374.851562 149.132568 58701.929688 157.101364 22958.210938 158.118088 6820.560059 159.116898 74896.359375 161.132141 58066.808594 163.147873 17134.869141 171.117218 19506.960938 173.132629 66173.453125 175.147278 94013.148438 177.163681 4583.790039 183.116394 5234.140137 185.132187 25560.169922 187.148178 41184.578125 189.126221 2808.330078 189.16333 18768.849609 191.179031 2765.159912 196.170334 2931.790039 197.132141 5451.649902 199.148056 26171.789062 201.163742 64768.960938 203.142334 3866.639893 203.179718 7331.919922 211.148987 2974.590088 213.163956 42301.75 215.179565 41561.351562 217.195236 3430.899902 224.164017 5086.450195 225.163849 4146.370117 227.179367 36678.359375 229.159378 5849.399902 237.162796 4139.350098 239.179321 5946.069824 241.194336 12592.370117 249.160156 4488.180176 251.176514 4963.419922 253.194855 30118.890625 254.202652 10132.55957 255.210571 249612.6875 257.227234 3926.919922 263.175476 10994.030273 265.190704 4039.679932 268.220398 3533.97998 275.176178 3010.889893 277.19101 10895.150391 283.241882 272849.6875 285.257172 5244.029785 289.191315 4791.27002 291.20694 4889.910156 293.226166 18661.210938 293.25528 3451.389893 301.252441 20833.380859 311.200836 4342.830078 311.236359 56325.5 317.222748 5899.459961 343.237091 5450.290039 425.256897 4451.189941 425.316193 142654.375 439.331726 360384.25 443.326843 101284.226562 443.378357 1701.930054 457.342346 147576.640625 471.360229 22978.490234 485.37384 68067.65625 488.311615 10674.669922 489.313873 36081.730469 503.385742 7857.990234 541.398987 33865.429688 559.4104 10141.099609 587.441772 17621.099609 605.404236 9681.75 END IONS BEGIN IONS TITLE=CCMSLIB00016282855 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-14(18(25)26)10-8-9-12-19/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=GJFYLIYFJWNTEO-YCPHGPKFSA-N PUBMED=AP_214.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282855 SCANS=5998 55.11972 1226.640015 57.070911 1775.030029 57.395931 1285.02002 66.946503 1283.439941 68.197937 1263.680054 76.641197 1528.920044 85.065804 2764.590088 88.860336 1461.790039 98.060829 3031.379883 102.055603 6919.279785 109.061256 1553.069946 113.071259 9196.919922 123.616707 1504.040039 125.152802 1364.959961 128.645798 1597.390015 130.086517 5067.529785 142.122711 17048.230469 155.117599 16764.369141 155.128357 1651.339966 178.019577 1713.280029 184.074265 1634.170044 195.108536 1823.050049 197.67012 1454.560059 198.123718 97025.492188 199.107925 2132.060059 227.138962 4174.759766 244.165588 13841.879883 247.35994 1539.22998 282.181976 17035.759766 290.206299 3337.75 328.222229 14598.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016282857 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_214.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282857 SCANS=5999 70.065933 96415.78125 86.096809 2373.209961 90.055458 4728.419922 91.058868 2215.719971 92.553848 2491.629883 96.392067 1219.689941 101.763977 1205.219971 116.07093 415016.625 122.027184 2984.719971 151.983398 4314.27002 156.98671 1215.959961 172.060455 1989.079956 176.423187 1522.380005 238.594208 1322.839966 250.072968 1536.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016282860 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=HAJPXGRMBKMAOZ-ABRBJEARSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282860 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282860 SCANS=6000 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016282862 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C25H48N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(28)26-21(4)24(29)27-22(25(30)31)19-20(2)3/h20-22H,5-19H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t21-,22-/m0/s1 INCHIAUX=FPTAMEZQKQEHNJ-VXKWHMMOSA-N PUBMED=AP_214.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282862 SCANS=6001 50.530369 1344.560059 51.087379 1543.22998 52.526508 1333.089966 55.055069 3989.76001 55.62616 1317.829956 56.942902 1395.089966 67.055023 3818.26001 69.070442 3979.290039 71.086342 2096.820068 72.081512 6102.560059 78.983994 1416.73999 79.054916 2902.320068 81.070587 13121.490234 83.086121 2577.959961 90.977226 7755.580078 91.054993 3049.889893 93.070686 4149.910156 95.086082 11069.110352 97.065392 3134.149902 97.101646 3836.800049 98.0606 38346.980469 98.15152 1566.160034 99.723167 1574.969971 101.060623 1548.310059 105.069923 2474.699951 107.085693 3551.669922 109.101402 7547.689941 115.086906 88530.0 116.070824 2316.409912 119.085403 2712.110107 121.101593 4079.169922 123.117157 4214.709961 129.347824 1662.329956 133.101166 4534.779785 135.117538 1832.949951 137.132599 2749.22998 144.081238 5965.370117 144.102341 2576.080078 147.116394 3128.560059 149.132812 3926.699951 158.964096 5553.75 160.075882 16380.330078 161.130585 3731.47998 165.162781 2315.330078 175.194336 1743.619995 197.127899 2209.399902 229.04097 1898.5 245.226929 8807.450195 263.236725 7149.589844 334.310577 5438.459961 337.232361 3090.679932 349.320038 6965.560059 351.334686 3617.300049 355.989197 1899.550049 359.266449 1935.880005 359.303375 9452.889648 377.31604 139553.453125 441.243134 5646.990234 441.316284 25626.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016282864 PEPMASS=317.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O4/c1-2-3-5-10-15(20)19-14(17(23)18-12-16(21)22)11-13-8-6-4-7-9-13/h1,4,6-9,14H,3,5,10-12H2,(H,18,23)(H,19,20)(H,21,22)/t14-/m0/s1 INCHIAUX=ASRNYWLNWSCULN-AWEZNQCLSA-N PUBMED=AP_214.mzML:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282864 SCANS=6002 56.253429 1371.800049 59.097488 1202.530029 66.160942 1549.290039 72.391121 1380.0 92.013039 1474.5 97.67762 1257.48999 115.054588 3617.909912 115.490883 1351.51001 117.057632 2060.570068 130.830017 1282.329956 131.073349 1523.859985 132.080978 11788.519531 138.044342 1414.689941 140.416458 1356.459961 153.452591 1430.869995 159.067856 7760.600098 160.075699 107295.546875 163.259567 1355.47998 167.867065 1354.359985 182.07637 1294.530029 188.106674 13465.040039 204.066299 3914.159912 204.458847 1163.349976 210.092682 1383.400024 228.102249 2590.52002 232.096848 84727.617188 300.122711 5538.379883 317.149414 13927.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016282866 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282866 SCANS=6003 56.415138 1146.790039 71.086243 3789.199951 74.024391 1638.73999 88.112923 2409.76001 89.060303 4331.27002 97.665337 1697.589966 98.060631 4643.040039 99.080841 8208.740234 102.055397 14978.040039 113.07151 10038.120117 116.070976 1870.349976 127.086487 3045.52002 129.73114 1467.209961 130.086456 10820.799805 133.086197 2003.780029 144.101807 2371.939941 155.118057 15636.419922 156.13829 15019.519531 162.091599 2595.899902 172.076096 4489.470215 173.90889 1871.099976 189.102356 19014.810547 198.123749 105695.46875 199.10817 4686.549805 200.07077 3842.280029 227.138229 2413.25 244.165497 20634.820312 253.191467 6756.839844 259.109039 1551.170044 273.157532 3130.120117 287.175293 4196.200195 290.207428 8331.230469 296.196869 55417.660156 342.23819 12537.719727 388.25943 4373.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016282869 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282869 SCANS=6004 58.34304 1284.219971 60.616562 1481.849976 61.546131 1356.640015 69.941467 1524.619995 71.086418 7755.169922 72.081528 6397.02002 76.750282 1381.51001 77.854309 1468.920044 78.299316 1501.170044 89.060318 3524.169922 92.554367 1588.949951 99.081001 3398.209961 102.055511 9916.040039 107.552307 1567.849976 110.034912 1445.030029 113.071373 13140.900391 123.239517 1876.800049 127.086807 6320.569824 130.08606 7580.930176 133.086395 3040.649902 145.060989 5623.759766 155.105103 2489.100098 155.117889 49075.058594 158.19931 1623.619995 170.154114 10937.769531 172.14444 5751.47998 173.091507 8297.919922 173.127686 1669.099976 177.113373 2315.73999 198.123825 108415.023438 227.138733 35743.53125 244.16597 42917.820312 244.190903 1943.459961 290.206177 3046.97998 296.196869 8456.849609 342.238556 42682.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016282871 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_214.mzML:scan:2147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282871 SCANS=6005 55.124691 1455.630005 57.38311 1453.790039 71.086273 25070.980469 74.024323 9226.549805 84.081688 2205.75 89.060532 4593.799805 97.35257 1436.069946 98.060371 7751.459961 99.080902 24439.279297 99.086708 1981.469971 102.055397 63145.921875 108.685272 1621.910034 110.409073 1460.25 113.071342 13281.719727 116.070801 12069.5 127.086983 4259.709961 130.086441 58298.730469 130.095703 3358.719971 132.897934 1565.060059 133.086716 2389.27002 139.313339 1675.76001 140.384613 1644.439941 144.10202 9060.099609 155.11792 25142.089844 155.129868 1925.920044 156.138077 16101.209961 156.147934 1497.5 160.534912 1909.819946 177.113342 2390.639893 198.123672 173024.8125 199.108002 5192.359863 201.159973 2934.159912 227.139725 5715.330078 244.165436 86125.226562 253.191147 12519.5 290.207062 55072.820312 290.237671 2954.379883 296.196655 179948.671875 299.234039 3476.22998 311.182709 1625.72998 342.238647 34128.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016282873 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282873 SCANS=6006 56.014519 1228.650024 56.253521 1087.47998 57.07074 1264.949951 58.675011 1236.699951 65.075073 1298.540039 67.055298 2056.26001 69.070702 12326.429688 70.065941 2059.800049 71.04995 29163.669922 74.024307 1361.449951 82.065742 8259.75 84.081467 5412.709961 85.993553 1474.150024 86.096832 7462.970215 90.055542 7531.459961 90.977287 3560.189941 91.058937 1719.150024 92.554268 2731.060059 98.0606 27492.730469 99.044579 265319.0625 102.055412 7181.669922 103.930939 1489.439941 110.060471 59078.820312 112.07608 44330.0 112.946373 1726.72998 123.03347 1611.170044 129.102417 120127.726562 130.086258 4201.649902 138.12793 3307.629883 158.117477 4695.200195 166.122726 15344.450195 175.144058 17559.109375 181.133362 44990.070312 209.128418 530649.625 227.138931 147357.34375 227.171997 2375.060059 255.169952 30561.630859 262.593079 1690.859985 273.18515 2928.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282875 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-threonine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)16-10(6-4-5-7-15)13(20)17-11(9(3)18)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=AYUAOOBATBSAPQ-VWYCJHECSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282875 SCANS=6007 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282877 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282877 SCANS=6008 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282879 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282879 SCANS=6009 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282881 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-leucine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-11(2)9-14(17(23)24)20-16(22)13(7-5-6-8-18)19-15(21)10-12(3)4/h11-14H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=LFYJMKUHBXNZDC-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282881 SCANS=6010 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282883 PEPMASS=386.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-7-8-9-10-11-15(23)21-16(24)12-14(20)18(25)22-17(13(2)3)19(26)27/h13-14,17H,4-12,20H2,1-3H3,(H,22,25)(H,26,27)(H,21,23,24)/t14-,17-/m0/s1 INCHIAUX=JBMLXZOOUWMHIT-YOEHRIQHSA-N PUBMED=AP_214.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282883 SCANS=6011 55.01873 15563.179688 59.52964 1366.650024 64.029716 1357.920044 68.013672 1291.800049 69.070793 1918.130005 92.55349 1956.969971 97.065323 56426.199219 102.055573 9269.290039 113.071838 2095.76001 116.070801 1530.780029 130.08638 7176.859863 133.988083 1826.839966 189.102219 4383.759766 198.123398 26886.009766 244.165161 8884.389648 251.174698 8395.820312 271.143585 3583.699951 290.207794 5923.140137 294.181213 105984.726562 340.223206 13109.429688 371.630188 1993.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016282885 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36+,38-/m1/s1 INCHIAUX=ZXBDGIHUKOUKSQ-KAVYFVQBSA-N PUBMED=AP_214.mzML:scan:3537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282885 SCANS=6012 55.05513 2833.169922 65.957993 1787.290039 67.302803 1896.219971 69.070602 4978.129883 72.045258 30144.589844 81.070503 4470.890137 83.086067 3248.969971 84.28096 1824.089966 88.112457 3515.01001 92.546112 5172.410156 93.070976 2163.459961 95.085953 7487.049805 97.102043 3409.01001 109.102089 4597.799805 109.334923 2509.219971 114.09201 11280.639648 128.10675 7891.689941 142.122467 11394.139648 147.116592 2379.199951 156.138367 7923.720215 170.153885 5461.419922 183.348343 2224.600098 184.168976 4246.930176 198.185608 2192.620117 201.54892 2077.209961 212.200668 4208.25 226.216415 3716.040039 245.226486 2642.699951 308.294678 283616.125 351.344055 8106.089844 352.348236 7456.830078 353.35199 3523.540039 664.113159 2266.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016282888 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C16H31N3O4/c1-2-3-4-5-6-10-14(20)19-13(9-7-8-11-17)16(23)18-12-15(21)22/h13H,2-12,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)/t13-/m0/s1 INCHIAUX=GVTNHRANBMSMQC-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282888 SCANS=6013 55.055111 1751.290039 61.10392 1291.310059 69.070717 3384.899902 72.08194 1687.209961 79.054817 1619.550049 83.085999 4182.22998 86.09726 1784.589966 93.070648 2351.820068 93.189346 1385.650024 97.101883 1615.26001 98.060593 26011.380859 102.05526 3975.149902 107.085823 3092.27002 110.096893 2411.639893 110.354301 1244.530029 111.080498 2897.0 112.076103 17248.519531 115.087029 7078.799805 116.070953 1932.939941 121.191551 1328.829956 124.11203 1650.900024 125.096481 2088.040039 129.102219 9459.400391 139.075256 6030.910156 144.102036 4047.120117 156.10228 7997.430176 156.839584 1371.72998 158.117523 8255.679688 161.128586 1739.699951 164.111176 1440.680054 170.117249 6783.129883 175.143646 2265.47998 223.179825 2190.959961 239.17421 2628.810059 267.170227 56964.859375 284.196686 56658.179688 313.211273 4664.160156 328.712463 1553.550049 330.123627 4504.759766 330.186584 26051.710938 330.238129 3181.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016282890 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)16-11(8-9(2)3)14(19)17-13(10(4)5)15(20)21/h9-11,13H,8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=SBBZBRWEJKMVIX-AAEUAGOBSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282890 SCANS=6014 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282892 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)16-11(4)14(19)17-12(15(20)21)9-10(2)3/h1,10-12H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=RYHFYDKXPVWJNR-RYUDHWBXSA-N PUBMED=AP_214.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282892 SCANS=6015 53.789421 1017.840027 55.46846 1201.910034 62.601349 1199.319946 71.85276 1136.48999 75.131462 1242.329956 79.174393 1138.849976 84.92244 1274.540039 84.960197 1253.530029 96.357933 1149.560059 121.064957 25232.220703 139.036621 1945.01001 176.96965 1387.050049 180.101639 2046.98999 193.085709 4603.899902 208.133072 3431.949951 210.112503 5081.049805 215.014984 1498.099976 224.091248 3315.340088 232.927917 5128.490234 250.938156 5646.029785 252.123169 21159.939453 256.264587 1892.060059 263.115417 39066.460938 265.095123 5723.330078 297.120972 9891.509766 297.157959 4996.0 301.686188 1366.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016282894 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=VMTWMCJFWHDRML-HFCJNZDQSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282894 SCANS=6016 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282896 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)20-15(22)9-8-12(18)16(23)19-13(17(24)25)10-11(2)3/h11-13H,4-10,18H2,1-3H3,(H,19,23)(H,24,25)(H,20,21,22)/t12-,13-/m0/s1 INCHIAUX=HZESAVNVORXZKW-STQMWFEESA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282896 SCANS=6017 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282898 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)42-37(34-35(2)3)39(44)41-36(4)40(45)46/h35-37H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=SGXRMCACFYVAAC-BCRBLDSWSA-N PUBMED=AP_214.mzML:scan:3537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282898 SCANS=6018 55.05513 2833.169922 65.957993 1787.290039 67.302803 1896.219971 69.070602 4978.129883 72.045258 30144.589844 81.070503 4470.890137 83.086067 3248.969971 84.28096 1824.089966 88.112457 3515.01001 92.546112 5172.410156 93.070976 2163.459961 95.085953 7487.049805 97.102043 3409.01001 109.102089 4597.799805 109.334923 2509.219971 114.09201 11280.639648 128.10675 7891.689941 142.122467 11394.139648 147.116592 2379.199951 156.138367 7923.720215 170.153885 5461.419922 183.348343 2224.600098 184.168976 4246.930176 198.185608 2192.620117 201.54892 2077.209961 212.200668 4208.25 226.216415 3716.040039 245.226486 2642.699951 308.294678 283616.125 351.344055 8106.089844 352.348236 7456.830078 353.35199 3523.540039 664.113159 2266.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016282900 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_214.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282900 SCANS=6019 55.055191 7598.319824 56.175129 1085.420044 57.070808 28744.970703 60.661961 1470.47998 69.615997 1430.23999 81.868309 1437.599976 83.086403 11085.860352 84.9347 2073.540039 98.984596 15066.320312 101.096573 31741.0 106.778633 1553.849976 116.071007 2037.109985 119.971153 1483.47998 122.01799 1573.310059 125.000137 4934.379883 142.122925 3956.389893 143.010406 14877.230469 144.080887 24393.359375 149.023483 2602.219971 198.189987 1675.369995 199.072983 92225.648438 202.086731 1870.920044 225.088684 2202.350098 243.099304 3756.800049 244.453461 1594.709961 285.454407 1611.569946 299.16156 22203.789062 325.491943 1557.130005 361.234985 2186.709961 399.233276 43971.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016282902 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_214.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282902 SCANS=6020 55.055191 7598.319824 56.175129 1085.420044 57.070808 28744.970703 60.661961 1470.47998 69.615997 1430.23999 81.868309 1437.599976 83.086403 11085.860352 84.9347 2073.540039 98.984596 15066.320312 101.096573 31741.0 106.778633 1553.849976 116.071007 2037.109985 119.971153 1483.47998 122.01799 1573.310059 125.000137 4934.379883 142.122925 3956.389893 143.010406 14877.230469 144.080887 24393.359375 149.023483 2602.219971 198.189987 1675.369995 199.072983 92225.648438 202.086731 1870.920044 225.088684 2202.350098 243.099304 3756.800049 244.453461 1594.709961 285.454407 1611.569946 299.16156 22203.789062 325.491943 1557.130005 361.234985 2186.709961 399.233276 43971.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016282904 PEPMASS=386.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-valine_L-asparagine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-7-8-9-10-11-15(23)21-17(13(2)3)18(25)22-16(24)12-14(20)19(26)27/h13-14,17H,4-12,20H2,1-3H3,(H,21,23)(H,26,27)(H,22,24,25)/t14-,17-/m0/s1 INCHIAUX=JJRUUOFABJPMFN-YOEHRIQHSA-N PUBMED=AP_214.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282904 SCANS=6021 55.01873 15563.179688 59.52964 1366.650024 64.029716 1357.920044 68.013672 1291.800049 69.070793 1918.130005 92.55349 1956.969971 97.065323 56426.199219 102.055573 9269.290039 113.071838 2095.76001 116.070801 1530.780029 130.08638 7176.859863 133.988083 1826.839966 189.102219 4383.759766 198.123398 26886.009766 244.165161 8884.389648 251.174698 8395.820312 271.143585 3583.699951 290.207794 5923.140137 294.181213 105984.726562 340.223206 13109.429688 371.630188 1993.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016282907 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282907 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282907 SCANS=6022 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282909 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282909 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282909 SCANS=6023 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282911 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-12(19)17-10(7-8-11(15)18)13(20)16-9(2)14(21)22/h9-10H,3-8H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=RBKKPXLCFDBGHJ-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282911 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282911 SCANS=6024 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282913 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N3O5/c1-10(2)13(15(21)22)18-14(20)11(6-4-5-8-16)17-12(19)7-9-23-3/h10-11,13H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=CCWGFDURDGLBQX-AAEUAGOBSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282913 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282913 SCANS=6025 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016282915 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-12-9-8-10-14(19)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=RSLKJEIKICVMPI-YCPHGPKFSA-N PUBMED=AP_214.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282915 SCANS=6026 55.11972 1226.640015 57.070911 1775.030029 57.395931 1285.02002 66.946503 1283.439941 68.197937 1263.680054 76.641197 1528.920044 85.065804 2764.590088 88.860336 1461.790039 98.060829 3031.379883 102.055603 6919.279785 109.061256 1553.069946 113.071259 9196.919922 123.616707 1504.040039 125.152802 1364.959961 128.645798 1597.390015 130.086517 5067.529785 142.122711 17048.230469 155.117599 16764.369141 155.128357 1651.339966 178.019577 1713.280029 184.074265 1634.170044 195.108536 1823.050049 197.67012 1454.560059 198.123718 97025.492188 199.107925 2132.060059 227.138962 4174.759766 244.165588 13841.879883 247.35994 1539.22998 282.181976 17035.759766 290.206299 3337.75 328.222229 14598.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016282917 PEPMASS=598.515 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C34H67N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(39)36-28-25-24-26-30(35)33(40)37-32(29(2)38)34(41)42/h29-30,32,38H,3-28,35H2,1-2H3,(H,36,39)(H,37,40)(H,41,42)/t29-,30+,32+/m1/s1 INCHIAUX=NCEYHELGPCNMLF-JNGVYSEMSA-N PUBMED=AP_214.mzML:scan:3418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282917 SCANS=6027 52.443901 1631.469971 56.000641 2097.409912 57.070961 3176.26001 64.289436 1766.119995 69.169746 2046.550049 69.681648 1685.369995 70.901367 1863.890015 71.086479 3375.679932 74.024422 4201.27002 81.070999 2679.5 85.10183 3030.919922 92.555077 3288.929932 95.086403 3748.379883 98.060982 4352.27002 102.055473 23836.449219 109.101707 2852.050049 113.071663 6912.470215 116.07106 3672.929932 130.086472 25609.339844 138.936569 2166.820068 144.080841 63530.5 145.084381 21435.539062 155.118042 11162.929688 161.107605 7686.379883 162.111542 3574.75 198.123749 85852.65625 244.165543 41990.019531 263.600311 1967.75 290.207642 20072.539062 425.35318 4942.060059 426.35614 13954.330078 463.42572 8690.589844 464.382385 2226.360107 506.431213 102690.570312 552.472839 2753.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016282919 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282919 SCANS=6028 51.024181 1533.920044 54.245041 1427.099976 64.488907 1414.969971 68.215302 1539.819946 75.840698 1546.52002 79.055061 6712.569824 90.844833 2028.030029 91.054893 7577.140137 92.554062 5205.330078 93.070396 12041.799805 95.049477 3870.97998 103.054741 80902.1875 107.049667 24949.960938 109.266983 1695.910034 112.97998 1896.22998 118.064987 2336.159912 120.081093 1823792.875 131.049301 49034.199219 136.955704 2001.660034 142.568909 2095.159912 149.059814 48122.039062 164.920181 3514.409912 166.086319 1014230.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016282921 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282921 SCANS=6029 53.33448 1163.51001 61.432209 1270.390015 67.386391 1462.569946 71.950363 1377.290039 72.902023 1389.75 76.032127 1518.199951 78.314873 1227.02002 88.637466 1368.689941 92.547897 1878.069946 106.497871 1209.170044 118.81427 1382.310059 160.076126 7438.259766 188.068268 81428.921875 209.131866 1457.51001 280.718506 1788.23999 343.299133 1658.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016282923 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-16(23)21-14(11-12-15(19)22)17(24)20-13(2)18(25)26/h13-14H,3-12H2,1-2H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=BEWSVWLDVBNFRL-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282923 SCANS=6030 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016282925 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-serine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-8-5-4-6-10(15)13(20)17-11(9-18)14(21)22/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11-/m0/s1 INCHIAUX=MSACKHRONOTSAE-HFCJNZDQSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282925 SCANS=6031 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282928 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_214.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282928 SCANS=6032 55.275398 1013.01001 66.167999 1213.959961 67.303787 1208.22998 69.070602 2997.379883 84.044922 3123.389893 86.097092 180269.390625 91.037743 1328.849976 112.039688 2034.369995 112.112572 1415.140015 129.138962 1402.280029 132.102051 213821.0625 140.033997 6379.350098 158.044724 13816.360352 210.228973 1334.339966 219.720901 1476.449951 234.064621 2735.02002 240.485214 1801.869995 271.893036 1342.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016282930 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-15(22)21-16(23)12-11-14(19)17(24)20-13(2)18(25)26/h13-14H,3-12,19H2,1-2H3,(H,20,24)(H,25,26)(H,21,22,23)/t13-,14-/m0/s1 INCHIAUX=VURQBFLOXWMPHK-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282930 SCANS=6033 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016282932 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_214.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282932 SCANS=6034 52.053928 1259.650024 55.01873 1903.329956 62.938019 1037.719971 79.681717 1722.400024 82.945511 1614.5 87.044731 15426.870117 90.977417 2272.290039 92.553268 2974.97998 94.065407 2258.360107 115.039337 10558.830078 115.075531 7564.759766 120.044724 20159.730469 121.064468 2960.790039 130.065369 40858.039062 133.049866 2492.389893 138.091461 2246.360107 143.070404 60011.078125 144.04422 2971.629883 144.080856 23279.259766 146.059723 1791.290039 148.075729 92244.742188 154.064926 2106.070068 158.060104 54688.039062 162.091309 72255.140625 172.075684 42550.289062 173.719147 1558.72998 176.070526 3179.25 185.724655 1806.0 190.086319 82569.40625 200.070786 53705.851562 215.692444 1461.630005 218.081192 142593.71875 234.961075 2669.889893 236.128082 5788.419922 236.165375 2332.629883 240.233002 1895.939941 246.11232 5460.069824 259.07489 1760.0 END IONS BEGIN IONS TITLE=CCMSLIB00016282934 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_214.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282934 SCANS=6035 55.055191 7598.319824 56.175129 1085.420044 57.070808 28744.970703 60.661961 1470.47998 69.615997 1430.23999 81.868309 1437.599976 83.086403 11085.860352 84.9347 2073.540039 98.984596 15066.320312 101.096573 31741.0 106.778633 1553.849976 116.071007 2037.109985 119.971153 1483.47998 122.01799 1573.310059 125.000137 4934.379883 142.122925 3956.389893 143.010406 14877.230469 144.080887 24393.359375 149.023483 2602.219971 198.189987 1675.369995 199.072983 92225.648438 202.086731 1870.920044 225.088684 2202.350098 243.099304 3756.800049 244.453461 1594.709961 285.454407 1611.569946 299.16156 22203.789062 325.491943 1557.130005 361.234985 2186.709961 399.233276 43971.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016282936 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_214.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282936 SCANS=6036 65.03907 1651.030029 67.56884 1477.349976 71.086357 55114.109375 88.498459 1602.98999 91.054703 13834.179688 93.070511 39381.179688 95.049721 6802.660156 99.080887 14630.980469 103.054749 23868.460938 110.056374 1703.52002 110.064438 1800.25 111.920502 1669.75 116.10733 3238.879883 120.012367 1680.530029 120.081001 1942.540039 121.065102 520457.4375 137.915588 1572.969971 138.091461 51678.109375 138.101669 3144.47998 138.958313 1595.170044 142.122955 3387.189941 144.138199 3110.689941 149.096298 28423.019531 165.055176 3788.02002 182.081955 7434.97998 193.086075 120037.523438 210.112457 133734.921875 228.123703 2699.649902 236.164642 31003.029297 264.195953 61060.230469 267.931915 1698.089966 280.154388 56551.050781 290.219543 1598.839966 308.185547 502481.125 END IONS BEGIN IONS TITLE=CCMSLIB00016282938 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-14(19(26)27)13-16(20)23/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=ZQXZYINCLWDLMI-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282938 SCANS=6037 51.553291 1210.5 53.815632 1205.589966 55.054901 1981.939941 61.159512 1248.540039 63.96059 1703.630005 66.396751 1249.790039 67.054947 3132.330078 74.024422 3453.919922 75.414513 1359.119995 95.049843 2941.570068 96.263023 1488.02002 98.060471 10953.700195 102.055443 20198.660156 113.07119 2522.52002 113.556801 1584.780029 116.070534 4266.629883 130.0867 16939.509766 141.337646 1418.119995 144.101791 4471.77002 152.106903 3413.800049 155.117996 5099.319824 188.299026 1791.849976 195.113602 3314.0 198.123764 30903.179688 209.128296 3490.419922 227.137207 2332.469971 244.164246 8713.400391 249.160431 4056.709961 290.208435 5138.640137 292.165436 92603.601562 305.438202 1720.339966 332.371033 1699.089966 338.206268 18201.900391 384.249481 6431.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016282940 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-12(8-9-14(18)21)16(23)20-13(17(24)25)10-11(2)3/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=YMNZDEWRKJEVHE-STQMWFEESA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282940 SCANS=6038 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282942 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-glutamine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-11(18)16-9(2)13(20)17-12(19)8-7-10(15)14(21)22/h9-10H,3-8,15H2,1-2H3,(H,16,18)(H,21,22)(H,17,19,20)/t9-,10-/m0/s1 INCHIAUX=QNDFLUOWGHHEAG-UWVGGRQHSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282942 SCANS=6039 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282944 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12+,15-/m1/s1 INCHIAUX=AUYUMQJCRDMSRU-UKAJUAJCSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282944 SCANS=6040 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282947 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)17-11(9-18)13(20)16-8-5-4-6-10(15)14(21)22/h2,10-11,18H,1,3-9,15H2,(H,16,20)(H,17,19)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=UVVCVMXHJYQZKM-WDEREUQCSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282947 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282947 SCANS=6041 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282949 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_214.mzML:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282949 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282949 SCANS=6042 60.38377 1301.939941 70.579536 1057.25 78.271072 1338.51001 90.055298 2284.780029 93.070419 2957.360107 103.054482 1457.810059 121.065079 47576.589844 144.081192 2964.850098 149.096115 2095.120117 152.27681 1368.27002 157.30658 1486.839966 164.070633 26089.820312 190.432434 1338.699951 192.100815 2397.26001 193.086105 6196.959961 208.060684 5194.600098 236.091568 45365.929688 268.263519 3842.379883 282.133331 1873.97998 313.32251 2468.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016282951 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_214.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282951 SCANS=6043 62.41753 1378.98999 68.641502 1354.25 86.097107 24173.589844 91.054817 13238.44043 95.049629 4692.200195 111.615044 1390.410034 112.112892 1617.819946 119.049362 21110.240234 121.064163 1788.780029 123.044167 32956.070312 132.102127 22632.25 136.07576 124091.148438 136.13031 1435.170044 144.013504 9400.209961 144.997879 2933.669922 147.044098 20097.910156 165.054611 110321.5625 182.081238 110148.46875 190.347977 1543.180054 212.076218 3738.199951 214.091858 2394.689941 240.231201 1545.52002 257.973267 1526.01001 268.263641 4185.290039 298.551056 1579.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016282953 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282953 SCANS=6044 65.03907 1651.030029 67.56884 1477.349976 71.086357 55114.109375 88.498459 1602.98999 91.054703 13834.179688 93.070511 39381.179688 95.049721 6802.660156 99.080887 14630.980469 103.054749 23868.460938 110.056374 1703.52002 110.064438 1800.25 111.920502 1669.75 116.10733 3238.879883 120.012367 1680.530029 120.081001 1942.540039 121.065102 520457.4375 137.915588 1572.969971 138.091461 51678.109375 138.101669 3144.47998 138.958313 1595.170044 142.122955 3387.189941 144.138199 3110.689941 149.096298 28423.019531 165.055176 3788.02002 182.081955 7434.97998 193.086075 120037.523438 210.112457 133734.921875 228.123703 2699.649902 236.164642 31003.029297 264.195953 61060.230469 267.931915 1698.089966 280.154388 56551.050781 290.219543 1598.839966 308.185547 502481.125 END IONS BEGIN IONS TITLE=CCMSLIB00016282955 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-2-3-7-12(19)16-11(9-18)13(20)17-10(14(21)22)6-4-5-8-15/h3,7,10-11,18H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,20)(H,21,22)/b7-3+/t10-,11+/m0/s1 INCHIAUX=SWGIYJWNBRFPFH-RYBICEQDSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282955 SCANS=6045 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282957 PEPMASS=456.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_glycine_L-asparagine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)26-19-23(30)27-20(24(31)32)18-21(25)28/h20H,2-19H2,1H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1 INCHIAUX=BPOPXJTTYZBXBT-FQEVSTJZSA-N PUBMED=AP_214.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282957 SCANS=6046 67.054901 7545.709961 68.999947 1479.199951 69.070709 3347.22998 70.704033 1424.76001 72.081627 1976.0 74.024429 4175.700195 79.054497 2561.969971 81.070572 4936.620117 83.086281 3940.909912 84.081459 1845.26001 85.065132 2254.540039 88.112373 2727.139893 93.070572 2032.699951 95.086182 1441.48999 98.060349 5307.97998 98.112831 1591.069946 101.071022 2254.47998 102.055344 26155.699219 107.08596 4811.970215 113.071274 10554.469727 114.054649 2032.569946 116.07093 5363.680176 116.368553 1906.390015 121.101334 4389.839844 127.087173 2156.870117 129.07843 2118.449951 130.086502 27121.179688 133.087219 2048.929932 144.080841 12296.259766 144.101456 3593.97998 145.084702 2399.919922 146.117325 1995.089966 149.132584 7070.069824 155.117889 25381.330078 172.075089 3446.120117 189.102676 5477.439941 198.123657 107942.078125 200.562103 1741.660034 224.200912 7373.589844 227.139008 7011.22998 237.183105 2205.879883 244.165421 42720.441406 290.207458 16321.610352 320.256378 4009.800049 321.253418 6764.779785 364.259247 110135.640625 367.298615 2188.47998 372.319885 2419.439941 400.471436 2125.699951 410.300385 11809.05957 456.336243 1905.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016282959 PEPMASS=549.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(36)32-27(23-25-19-21-26(35)22-20-25)30(37)33-29(24(2)34)31(38)39/h19-22,24,27,29,34-35H,3-18,23H2,1-2H3,(H,32,36)(H,33,37)(H,38,39)/t24-,27+,29+/m1/s1 INCHIAUX=UAYKWLMYEUBDSG-QXGAZULMSA-N PUBMED=AP_214.mzML:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282959 SCANS=6047 50.507118 1519.130005 55.189671 1614.72998 55.634411 1731.930054 59.84341 2105.310059 63.01236 1774.839966 67.055023 4177.009766 69.070587 5572.930176 79.054901 4513.52002 79.445587 1879.630005 81.070557 16917.109375 83.086197 3955.280029 86.097069 2814.040039 91.054939 6068.580078 93.070648 20180.970703 95.086098 20549.529297 102.055588 5160.509766 105.070389 23395.800781 107.085991 23745.699219 109.101723 16311.509766 112.076149 9713.69043 117.069687 4602.490234 119.085762 26621.150391 121.101486 28944.560547 123.117088 18075.490234 129.102463 41461.578125 130.087097 2528.669922 131.08548 15688.169922 133.10141 29487.839844 135.117004 17420.019531 137.132538 2532.719971 143.086014 5195.560059 144.081085 5896.890137 145.101273 25179.910156 147.116959 29715.400391 147.233948 2222.429932 149.132507 58184.519531 157.101395 6275.540039 158.117706 4764.569824 159.116898 31591.330078 161.132507 20282.439453 163.147507 11127.990234 171.116928 8203.580078 173.132507 25511.490234 175.1474 69820.507812 177.163757 2661.669922 185.131729 9193.160156 187.148315 18241.169922 189.164215 12431.610352 197.132568 3631.879883 199.148422 11136.509766 200.107605 5885.910156 201.110107 4266.879883 201.163528 26654.179688 203.179108 2299.25 213.163818 13175.839844 215.179443 12783.959961 217.194138 2415.850098 225.162521 2283.949951 227.045853 2308.610107 227.178528 10356.5 241.194977 3566.780029 252.12059 6502.740234 253.195175 13947.900391 254.202637 2637.429932 255.21077 96208.179688 265.190491 2951.459961 277.19165 7172.509766 283.241943 127788.09375 293.226501 7180.540039 301.25235 6053.879883 311.237244 19088.759766 320.256134 8695.110352 329.247589 30797.460938 390.851318 2397.610107 439.332001 179491.46875 457.342285 46982.441406 485.33078 75448.84375 503.347626 115213.046875 531.378967 26970.009766 549.388611 19084.980469 567.436768 2720.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016282961 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RPOUVTNYHXCBFC-TYNCELHUSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282961 SCANS=6048 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016282964 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_214.mzML:scan:3547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282964 SCANS=6049 58.126808 1981.290039 59.18079 1706.579956 72.045174 7150.850098 74.097076 8386.280273 95.085999 2727.179932 100.076103 18197.080078 107.341881 1986.939941 139.876709 2169.360107 142.122986 3723.689941 156.137802 2697.320068 336.325958 115839.71875 350.342834 4174.470215 542.640503 2561.419922 655.958252 2428.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016282966 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282966 SCANS=6050 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282968 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282968 SCANS=6051 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282970 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)17-10(6-7-11(15)18)13(20)16-9(3)14(21)22/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=PXXCJUOVDFTJAB-AGROOBSYSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282970 SCANS=6052 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282972 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-alanine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-3-4-5-6-7-11-15(21)20-14(10-8-9-12-18)16(22)19-13(2)17(23)24/h13-14H,3-12,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=RZPSGMTUXGMXQY-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282972 SCANS=6053 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282974 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-4-5-6-10-14(21)19-11-8-7-9-13(18)16(22)20-15(12(2)3)17(23)24/h12-13,15H,4-11,18H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=QIANBDVZPNPNOK-ZFWWWQNUSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282974 SCANS=6054 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016282976 PEPMASS=384.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)21-14(13-16(20)23)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,24)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=GHAGZMNQPDGDPZ-GJZGRUSLSA-N PUBMED=AP_214.mzML:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282976 SCANS=6055 51.553291 1210.5 53.815632 1205.589966 55.054901 1981.939941 61.159512 1248.540039 63.96059 1703.630005 66.396751 1249.790039 67.054947 3132.330078 74.024422 3453.919922 75.414513 1359.119995 95.049843 2941.570068 96.263023 1488.02002 98.060471 10953.700195 102.055443 20198.660156 113.07119 2522.52002 113.556801 1584.780029 116.070534 4266.629883 130.0867 16939.509766 141.337646 1418.119995 144.101791 4471.77002 152.106903 3413.800049 155.117996 5099.319824 188.299026 1791.849976 195.113602 3314.0 198.123764 30903.179688 209.128296 3490.419922 227.137207 2332.469971 244.164246 8713.400391 249.160431 4056.709961 290.208435 5138.640137 292.165436 92603.601562 305.438202 1720.339966 332.371033 1699.089966 338.206268 18201.900391 384.249481 6431.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016282978 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282978 SCANS=6056 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016282980 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282980 SCANS=6057 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016282983 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-alanine_L-asparagine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-11-15(22)20-13(2)17(24)21-16(23)12-14(19)18(25)26/h13-14H,3-12,19H2,1-2H3,(H,20,22)(H,25,26)(H,21,23,24)/t13-,14-/m0/s1 INCHIAUX=XELUQRRZSWXBOU-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282983 SCANS=6058 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016282985 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-valine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H31N3O4/c1-10(2)9-13(20)18-8-6-5-7-12(17)15(21)19-14(11(3)4)16(22)23/h10-12,14H,5-9,17H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=XCBBXUQPFNPVOP-JSGCOSHPSA-N PUBMED=AP_214.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282985 SCANS=6059 55.055111 1751.290039 61.10392 1291.310059 69.070717 3384.899902 72.08194 1687.209961 79.054817 1619.550049 83.085999 4182.22998 86.09726 1784.589966 93.070648 2351.820068 93.189346 1385.650024 97.101883 1615.26001 98.060593 26011.380859 102.05526 3975.149902 107.085823 3092.27002 110.096893 2411.639893 110.354301 1244.530029 111.080498 2897.0 112.076103 17248.519531 115.087029 7078.799805 116.070953 1932.939941 121.191551 1328.829956 124.11203 1650.900024 125.096481 2088.040039 129.102219 9459.400391 139.075256 6030.910156 144.102036 4047.120117 156.10228 7997.430176 156.839584 1371.72998 158.117523 8255.679688 161.128586 1739.699951 164.111176 1440.680054 170.117249 6783.129883 175.143646 2265.47998 223.179825 2190.959961 239.17421 2628.810059 267.170227 56964.859375 284.196686 56658.179688 313.211273 4664.160156 328.712463 1553.550049 330.123627 4504.759766 330.186584 26051.710938 330.238129 3181.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016282987 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282987 SCANS=6060 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282989 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282989 SCANS=6061 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016282991 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_214.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282991 SCANS=6062 70.065933 96415.78125 86.096809 2373.209961 90.055458 4728.419922 91.058868 2215.719971 92.553848 2491.629883 96.392067 1219.689941 101.763977 1205.219971 116.07093 415016.625 122.027184 2984.719971 151.983398 4314.27002 156.98671 1215.959961 172.060455 1989.079956 176.423187 1522.380005 238.594208 1322.839966 250.072968 1536.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016282993 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_214.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282993 SCANS=6063 53.391579 1500.800049 55.055229 2735.629883 55.106949 1300.569946 56.0504 1627.5 56.99305 1312.27002 58.06609 34116.71875 68.346474 1495.829956 69.851898 1460.609985 70.066017 3260.810059 72.07756 3753.800049 72.081596 73615.40625 74.024467 50671.890625 84.045097 1694.25 84.081467 158773.59375 92.149048 1939.689941 97.890892 1848.560059 98.097076 1745.969971 100.076157 5337.75 101.060089 17036.849609 102.055458 394146.75 106.184807 1731.170044 112.112488 783221.125 112.794907 1613.689941 116.070702 3963.23999 118.086594 90546.601562 118.334 1672.040039 124.323013 1544.530029 129.138824 739802.25 130.086441 452707.71875 130.106232 2862.330078 140.034256 2634.389893 155.118042 19058.529297 158.044647 5023.720215 173.128067 12052.839844 179.835617 1784.329956 181.286789 1763.140015 187.143692 3279.320068 201.159805 941726.375 204.17067 3167.77002 206.01564 2114.669922 224.026505 9229.209961 229.20163 2730.550049 258.2164 2337.409912 275.244171 349511.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016282995 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H31N3O4/c1-2-3-4-5-6-10-14(20)19-12-15(21)18-11-8-7-9-13(17)16(22)23/h13H,2-12,17H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m0/s1 INCHIAUX=DSHBAMGPRQPUTR-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282995 SCANS=6064 55.055111 1751.290039 61.10392 1291.310059 69.070717 3384.899902 72.08194 1687.209961 79.054817 1619.550049 83.085999 4182.22998 86.09726 1784.589966 93.070648 2351.820068 93.189346 1385.650024 97.101883 1615.26001 98.060593 26011.380859 102.05526 3975.149902 107.085823 3092.27002 110.096893 2411.639893 110.354301 1244.530029 111.080498 2897.0 112.076103 17248.519531 115.087029 7078.799805 116.070953 1932.939941 121.191551 1328.829956 124.11203 1650.900024 125.096481 2088.040039 129.102219 9459.400391 139.075256 6030.910156 144.102036 4047.120117 156.10228 7997.430176 156.839584 1371.72998 158.117523 8255.679688 161.128586 1739.699951 164.111176 1440.680054 170.117249 6783.129883 175.143646 2265.47998 223.179825 2190.959961 239.17421 2628.810059 267.170227 56964.859375 284.196686 56658.179688 313.211273 4664.160156 328.712463 1553.550049 330.123627 4504.759766 330.186584 26051.710938 330.238129 3181.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016282997 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282997 SCANS=6065 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016282999 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016282999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016282999 SCANS=6066 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016283001 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-10(2)8-13(20)18-12(9-19)14(21)17-7-5-4-6-11(16)15(22)23/h10-12,19H,3-9,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10?,11-,12-/m0/s1 INCHIAUX=JAWMBFDJZJAZNW-RAMGSTBQSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283001 SCANS=6067 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016283003 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283003 SCANS=6068 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016283005 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283005 SCANS=6069 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016283008 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)10-14(21)20-15(11(2)3)16(22)19-13(17(23)24)8-6-7-9-18/h11-13,15H,5-10,18H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=KWORLHNYJQEEDS-MHEXWIEDSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283008 SCANS=6070 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016283010 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)17-11(9(3)18)13(20)16-10(14(21)22)6-4-5-7-15/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=OYFUIIJPXNFNEW-VWYCJHECSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283010 SCANS=6071 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016283012 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_214.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283012 SCANS=6072 50.75354 1327.910034 63.3452 1337.75 72.081467 1579.97998 84.081352 4793.22998 86.097038 9774.349609 91.054871 34427.488281 94.702713 1599.469971 95.049683 15200.230469 103.054787 2131.969971 107.049583 3015.01001 107.264038 1571.969971 109.065086 2138.97998 112.11293 1696.800049 118.065193 2918.389893 119.049454 78875.929688 121.065277 4670.069824 123.044296 113689.367188 130.086334 2404.560059 135.925339 1702.420044 136.07576 386867.40625 147.044144 60537.589844 147.055786 3575.139893 147.112885 3548.52002 158.026489 2335.649902 160.07515 3209.169922 165.054672 343763.34375 172.075623 4722.029785 173.139389 1780.910034 175.05249 3382.439941 176.037247 1977.170044 182.081223 344444.78125 186.021759 2528.159912 188.036026 3264.25 200.070068 1838.359985 204.031799 4175.330078 215.806396 1853.109985 230.010147 2046.030029 247.044113 2504.179932 289.120514 7016.75 317.115387 20067.449219 346.175079 2551.929932 363.202454 4178.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016283014 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:2151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283014 SCANS=6073 67.831673 1242.849976 75.675522 1387.439941 83.883171 1208.869995 87.932602 1291.599976 96.321861 1477.140015 104.047523 1444.189941 115.054543 3901.310059 117.057297 2800.280029 127.017723 1402.410034 131.073517 2175.070068 132.0811 7463.439941 133.064926 2054.469971 148.07579 2736.449951 158.060547 2364.100098 159.067596 7886.779785 160.075668 93457.90625 174.054489 1795.920044 175.086441 6673.740234 185.069946 1688.01001 188.107269 8634.339844 202.073517 3521.320068 203.081451 59092.640625 231.112762 10150.580078 232.096542 31872.939453 260.348236 1441.0 275.102722 9875.94043 306.396576 1521.150024 314.54068 1588.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016283016 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283016 SCANS=6074 60.629311 1511.01001 62.653561 1482.819946 83.049873 2056.590088 84.053322 1698.569946 95.727074 1542.469971 107.212357 1349.390015 115.054283 8725.269531 117.057358 4167.75 121.065048 5802.200195 122.068604 3445.689941 130.065201 3666.860107 131.073059 5462.580078 132.071899 2316.949951 132.080948 25753.089844 133.065109 3836.040039 142.065125 3308.899902 143.072937 3601.439941 146.060455 2985.459961 148.075684 10501.129883 157.07637 1930.410034 158.060028 5716.540039 159.067856 22242.470703 160.075638 287573.5625 175.086273 19353.279297 175.099533 1819.189941 185.071243 7162.299805 186.055969 2833.050049 188.107056 36214.101562 201.116638 1689.930054 202.073547 9641.660156 203.081406 243992.484375 203.817764 1716.920044 204.065674 3584.580078 229.060577 2594.580078 231.112808 55112.851562 232.096756 134044.5625 275.102448 125431.882812 293.156616 8029.569824 321.143677 3870.800049 338.265442 2138.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016283018 PEPMASS=323.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H26N2O4/c1-4-5-6-9-15(20)18-13(11-12(2)3)16(21)19-10-7-8-14(19)17(22)23/h1,12-14H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t13-,14-/m0/s1 INCHIAUX=YYVJZKDELJTFHE-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283018 SCANS=6075 59.342419 1506.180054 63.531391 1426.420044 68.158638 1254.569946 69.03434 13075.379883 70.178749 1270.160034 77.856247 1271.51001 80.499062 1252.599976 91.054764 1776.030029 93.070267 3434.350098 100.250603 1284.569946 103.054543 2682.530029 104.703049 1359.75 121.065063 70995.679688 122.020432 1388.060059 143.50235 1543.790039 149.095184 3098.830078 186.09169 6225.02002 193.085999 3918.429932 196.664825 1324.48999 206.118057 7587.75 208.134659 1452.939941 234.148987 10811.230469 250.107239 17167.050781 278.138702 78644.40625 284.092926 1417.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016283020 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-12(4)10-14(21)19-9-7-6-8-13(18)16(22)20-15(11(2)3)17(23)24/h11-13,15H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=PARUYKJIXXSHRS-MHEXWIEDSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283020 SCANS=6076 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016283022 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-12(17(24)25)6-7-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CPWICNQKRQJXCG-SPOOISQMSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283022 SCANS=6077 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016283024 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H31N3O4/c1-2-3-4-5-6-10-14(20)18-12-15(21)19-13(16(22)23)9-7-8-11-17/h13H,2-12,17H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t13-/m0/s1 INCHIAUX=OAXRLQQKEPAVKX-ZDUSSCGKSA-N PUBMED=AP_214.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283024 SCANS=6078 55.055111 1751.290039 61.10392 1291.310059 69.070717 3384.899902 72.08194 1687.209961 79.054817 1619.550049 83.085999 4182.22998 86.09726 1784.589966 93.070648 2351.820068 93.189346 1385.650024 97.101883 1615.26001 98.060593 26011.380859 102.05526 3975.149902 107.085823 3092.27002 110.096893 2411.639893 110.354301 1244.530029 111.080498 2897.0 112.076103 17248.519531 115.087029 7078.799805 116.070953 1932.939941 121.191551 1328.829956 124.11203 1650.900024 125.096481 2088.040039 129.102219 9459.400391 139.075256 6030.910156 144.102036 4047.120117 156.10228 7997.430176 156.839584 1371.72998 158.117523 8255.679688 161.128586 1739.699951 164.111176 1440.680054 170.117249 6783.129883 175.143646 2265.47998 223.179825 2190.959961 239.17421 2628.810059 267.170227 56964.859375 284.196686 56658.179688 313.211273 4664.160156 328.712463 1553.550049 330.123627 4504.759766 330.186584 26051.710938 330.238129 3181.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016283026 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_214.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283026 SCANS=6079 65.03907 1651.030029 67.56884 1477.349976 71.086357 55114.109375 88.498459 1602.98999 91.054703 13834.179688 93.070511 39381.179688 95.049721 6802.660156 99.080887 14630.980469 103.054749 23868.460938 110.056374 1703.52002 110.064438 1800.25 111.920502 1669.75 116.10733 3238.879883 120.012367 1680.530029 120.081001 1942.540039 121.065102 520457.4375 137.915588 1572.969971 138.091461 51678.109375 138.101669 3144.47998 138.958313 1595.170044 142.122955 3387.189941 144.138199 3110.689941 149.096298 28423.019531 165.055176 3788.02002 182.081955 7434.97998 193.086075 120037.523438 210.112457 133734.921875 228.123703 2699.649902 236.164642 31003.029297 264.195953 61060.230469 267.931915 1698.089966 280.154388 56551.050781 290.219543 1598.839966 308.185547 502481.125 END IONS BEGIN IONS TITLE=CCMSLIB00016283029 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283029 SCANS=6080 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283030 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_214.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283030 SCANS=6081 53.32563 1145.400024 61.576351 1130.089966 61.88847 1436.680054 71.197594 1239.060059 79.720352 1212.959961 108.044891 1710.0 108.429108 1273.680054 135.044312 9864.120117 144.999207 1490.790039 146.602234 1403.459961 156.011368 2849.310059 156.076645 2116.290039 161.096024 10722.139648 175.084137 2737.669922 193.094955 5288.009766 217.133652 2647.139893 219.11084 1644.199951 265.116089 28368.830078 293.147339 3113.25 311.081116 5301.419922 311.157623 144686.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016283032 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-valine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H33N3O4/c1-5-8-12(4)15(21)19-13(9-6-7-10-18)16(22)20-14(11(2)3)17(23)24/h11-14H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=BXPNVSKROPRRIA-TTZKSVMKSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283032 SCANS=6082 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016283034 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283034 SCANS=6083 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016283037 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283037 SCANS=6084 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016283039 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_214.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283039 SCANS=6085 56.050369 5865.970215 57.034382 2204.77002 58.066059 3117.659912 62.905739 1181.48999 67.055023 1518.619995 68.050362 2815.600098 69.034233 2163.110107 70.065941 40498.28125 72.081596 9742.120117 74.024437 20000.640625 81.070633 2181.310059 82.065987 1379.98999 82.679337 1332.0 84.08139 10573.080078 85.065453 1465.089966 93.070709 1857.680054 96.045174 1716.160034 96.081558 1903.079956 98.060242 7143.200195 98.097069 15949.94043 100.112679 4841.560059 102.055389 35338.960938 108.081329 3148.219971 110.096863 77498.359375 114.055443 9949.290039 116.070992 81631.507812 117.070862 1392.670044 124.076027 1735.920044 128.070786 12822.040039 129.103058 1588.540039 130.086349 4540.580078 136.075928 3335.409912 136.111984 1586.400024 138.128174 2523.030029 142.086395 110104.632812 144.10199 139152.5625 146.044556 7186.649902 151.922882 1649.089966 153.102325 67371.039062 154.086212 12482.30957 170.153015 1915.540039 174.075592 7116.220215 179.081512 27984.699219 181.133194 12725.259766 182.117493 35892.519531 197.091858 8942.0 199.144226 28969.230469 202.107803 6155.660156 223.142914 1580.199951 224.146973 3290.919922 225.123611 98650.53125 225.149277 12792.860352 227.175354 5124.180176 240.231995 2501.939941 261.875427 1745.939941 271.105682 4461.040039 271.165161 218260.3125 278.911469 1658.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016283041 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_214.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283041 SCANS=6086 52.26619 1025.290039 54.89138 1120.76001 56.0504 1757.02002 58.066071 1565.449951 61.542488 1122.26001 70.065872 12555.910156 72.081543 2870.72998 74.024467 7250.959961 77.84182 1254.390015 80.96627 1237.069946 84.081352 4587.290039 97.065331 6769.660156 98.06057 3289.75 98.096931 6314.589844 98.394379 1384.780029 100.112228 1693.439941 102.055573 12450.099609 107.049118 1286.25 110.09684 27108.339844 114.05526 3141.330078 116.070953 27751.759766 124.629723 1336.47998 128.070724 5387.830078 130.086395 1229.959961 136.075699 1698.920044 142.086273 35316.839844 144.101913 45895.089844 145.133438 5724.040039 146.044556 3773.929932 153.102219 21300.439453 154.086029 6617.080078 155.778046 1458.540039 157.09758 1587.209961 168.102539 1261.459961 170.153427 3309.959961 174.076187 1667.040039 179.081543 10032.349609 181.133423 3573.860107 182.117828 12100.120117 197.09198 1512.589966 199.14415 10715.540039 202.106644 1763.25 225.123367 38850.730469 225.157684 8426.110352 240.23317 2728.639893 271.165283 76246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016283043 PEPMASS=344.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H33N3O4/c1-11(2)9-14(19-15(21)10-12(3)4)16(22)20-13(17(23)24)7-5-6-8-18/h11-14H,5-10,18H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=AFXUMIHKJUTFGU-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283043 SCANS=6087 53.010929 1237.319946 55.05542 1636.26001 69.070877 6128.939941 75.255287 1438.949951 79.054779 1481.699951 86.097397 1520.030029 89.0606 4735.330078 92.013924 1437.660034 92.553879 3097.98999 97.101807 2242.969971 102.055847 2109.360107 107.086197 2487.820068 112.076157 28489.619141 112.083443 2166.199951 124.112473 3618.610107 125.096573 2747.02002 128.144073 2602.0 129.102203 12902.870117 133.086426 5405.029785 135.080658 1734.680054 144.081085 4248.439941 147.355972 1649.160034 153.091721 2606.129883 158.117706 6993.109863 170.117676 15649.009766 201.102966 4338.52002 202.640839 1708.26001 237.195618 1591.300049 281.186066 43673.921875 285.678284 1557.550049 298.21228 39863.351562 327.230011 2359.879883 344.166412 1816.150024 344.255493 2428.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016283045 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)15-8-12(18)16-10(13(19)20)5-3-4-6-14/h9-10H,3-8,14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t10-/m0/s1 INCHIAUX=GEJUNUHQLYNECD-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283045 SCANS=6088 55.05513 6347.069824 58.065842 2986.01001 70.065979 8656.0 71.061241 10564.219727 72.081482 5297.410156 73.076859 2161.97998 74.024498 13597.540039 77.719597 1359.849976 82.065857 1687.280029 83.060768 1620.349976 84.081612 3712.790039 85.076759 2378.77002 98.060562 115420.273438 98.096764 4146.529785 99.091919 5521.689941 100.075752 2206.320068 100.112556 4516.290039 101.107147 1470.180054 102.055359 29065.689453 103.559067 1358.170044 110.096733 8309.030273 113.941467 1934.829956 116.07093 49035.171875 117.066147 10601.169922 125.107536 26362.189453 127.123207 3100.030029 127.729637 1488.949951 130.086136 2529.830078 142.08638 7463.410156 142.097412 4125.359863 144.080795 21391.259766 144.101868 54138.621094 145.097229 26271.410156 168.113129 207206.1875 170.128815 18420.589844 171.076813 3382.800049 171.112778 4824.870117 196.108124 3056.030029 199.144089 20514.310547 214.119034 15428.089844 214.155228 9152.769531 216.170471 2955.050049 242.14975 601447.8125 271.143738 6334.029785 288.122864 8164.799805 288.191681 40691.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016283047 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_214.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283047 SCANS=6089 70.065933 96415.78125 86.096809 2373.209961 90.055458 4728.419922 91.058868 2215.719971 92.553848 2491.629883 96.392067 1219.689941 101.763977 1205.219971 116.07093 415016.625 122.027184 2984.719971 151.983398 4314.27002 156.98671 1215.959961 172.060455 1989.079956 176.423187 1522.380005 238.594208 1322.839966 250.072968 1536.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016283049 PEPMASS=584.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-30(28-37)32(39)36-29(33(40)41)25-23-24-27-34/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=ZUGZYYWVFDGAGD-KYJUHHDHSA-N PUBMED=AP_214.mzML:scan:3360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283049 SCANS=6090 55.847912 1659.589966 64.928886 1671.939941 67.408836 2024.420044 78.796898 2063.100098 81.502129 1702.540039 83.801529 1688.540039 92.554672 2847.25 94.227013 2009.0 102.055367 8543.660156 103.397087 1815.26001 111.884071 2398.449951 113.071449 2411.679932 130.086456 5944.919922 155.117752 3712.77002 198.123917 19391.519531 212.103806 2068.48999 244.165237 11428.910156 290.207306 7901.52002 330.66748 2564.870117 380.476654 2186.550049 449.410919 3082.080078 487.468506 2640.070068 492.415741 33868.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016283051 PEPMASS=316.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-lysine (known isomers: 45; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-9(2)12(19)17-11(8-18)13(20)16-10(14(21)22)6-4-5-7-15/h3,10-11,18H,4-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/b9-3+/t10-,11+/m0/s1 INCHIAUX=LCPBPSWPNNXSIW-WSAUGYEQSA-N PUBMED=AP_214.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283051 SCANS=6091 50.638 1364.189941 51.839211 1269.290039 55.05518 14361.349609 56.050629 1679.849976 70.066048 3709.199951 74.024742 6582.160156 77.262848 1309.530029 84.081947 4650.459961 98.060593 163279.96875 101.071968 2170.850098 102.055397 22639.699219 109.563759 1707.310059 112.112709 2071.360107 113.07132 29960.869141 114.055801 3687.679932 115.553947 1470.01001 116.071609 5658.089844 127.087433 5985.009766 128.071182 3312.840088 130.086502 18080.560547 131.557648 1462.130005 141.833969 1699.160034 144.102844 6444.680176 153.102936 3357.100098 155.11795 37476.378906 156.102097 8615.049805 180.114914 2125.51001 181.098175 2417.860107 198.12381 99574.476562 199.108246 16819.859375 224.102921 84278.101562 224.417572 1578.25 226.15509 7418.959961 227.138931 18805.570312 242.113327 35238.921875 270.144653 186157.90625 316.18689 2433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016283054 PEPMASS=549.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-threonine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(36)33-29(24(2)34)30(37)32-27(31(38)39)23-25-19-21-26(35)22-20-25/h19-22,24,27,29,34-35H,3-18,23H2,1-2H3,(H,32,37)(H,33,36)(H,38,39)/t24-,27+,29+/m1/s1 INCHIAUX=CUDNURNNBDFNNT-QXGAZULMSA-N PUBMED=AP_214.mzML:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283054 SCANS=6092 50.507118 1519.130005 55.189671 1614.72998 55.634411 1731.930054 59.84341 2105.310059 63.01236 1774.839966 67.055023 4177.009766 69.070587 5572.930176 79.054901 4513.52002 79.445587 1879.630005 81.070557 16917.109375 83.086197 3955.280029 86.097069 2814.040039 91.054939 6068.580078 93.070648 20180.970703 95.086098 20549.529297 102.055588 5160.509766 105.070389 23395.800781 107.085991 23745.699219 109.101723 16311.509766 112.076149 9713.69043 117.069687 4602.490234 119.085762 26621.150391 121.101486 28944.560547 123.117088 18075.490234 129.102463 41461.578125 130.087097 2528.669922 131.08548 15688.169922 133.10141 29487.839844 135.117004 17420.019531 137.132538 2532.719971 143.086014 5195.560059 144.081085 5896.890137 145.101273 25179.910156 147.116959 29715.400391 147.233948 2222.429932 149.132507 58184.519531 157.101395 6275.540039 158.117706 4764.569824 159.116898 31591.330078 161.132507 20282.439453 163.147507 11127.990234 171.116928 8203.580078 173.132507 25511.490234 175.1474 69820.507812 177.163757 2661.669922 185.131729 9193.160156 187.148315 18241.169922 189.164215 12431.610352 197.132568 3631.879883 199.148422 11136.509766 200.107605 5885.910156 201.110107 4266.879883 201.163528 26654.179688 203.179108 2299.25 213.163818 13175.839844 215.179443 12783.959961 217.194138 2415.850098 225.162521 2283.949951 227.045853 2308.610107 227.178528 10356.5 241.194977 3566.780029 252.12059 6502.740234 253.195175 13947.900391 254.202637 2637.429932 255.21077 96208.179688 265.190491 2951.459961 277.19165 7172.509766 283.241943 127788.09375 293.226501 7180.540039 301.25235 6053.879883 311.237244 19088.759766 320.256134 8695.110352 329.247589 30797.460938 390.851318 2397.610107 439.332001 179491.46875 457.342285 46982.441406 485.33078 75448.84375 503.347626 115213.046875 531.378967 26970.009766 549.388611 19084.980469 567.436768 2720.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016283056 PEPMASS=288.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C13H25N3O4/c1-9(2)7-11(17)16-10(5-3-4-6-14)13(20)15-8-12(18)19/h9-10H,3-8,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)/t10-/m0/s1 INCHIAUX=YTUWZGAGVHRYBC-JTQLQIEISA-N PUBMED=AP_214.mzML:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283056 SCANS=6093 55.05513 6347.069824 58.065842 2986.01001 70.065979 8656.0 71.061241 10564.219727 72.081482 5297.410156 73.076859 2161.97998 74.024498 13597.540039 77.719597 1359.849976 82.065857 1687.280029 83.060768 1620.349976 84.081612 3712.790039 85.076759 2378.77002 98.060562 115420.273438 98.096764 4146.529785 99.091919 5521.689941 100.075752 2206.320068 100.112556 4516.290039 101.107147 1470.180054 102.055359 29065.689453 103.559067 1358.170044 110.096733 8309.030273 113.941467 1934.829956 116.07093 49035.171875 117.066147 10601.169922 125.107536 26362.189453 127.123207 3100.030029 127.729637 1488.949951 130.086136 2529.830078 142.08638 7463.410156 142.097412 4125.359863 144.080795 21391.259766 144.101868 54138.621094 145.097229 26271.410156 168.113129 207206.1875 170.128815 18420.589844 171.076813 3382.800049 171.112778 4824.870117 196.108124 3056.030029 199.144089 20514.310547 214.119034 15428.089844 214.155228 9152.769531 216.170471 2955.050049 242.14975 601447.8125 271.143738 6334.029785 288.122864 8164.799805 288.191681 40691.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016283058 PEPMASS=458.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C24H47N3O5/c1-18(2)14-10-8-6-4-5-7-9-11-16-21(29)26-17-13-12-15-20(25)23(30)27-22(19(3)28)24(31)32/h18-20,22,28H,4-17,25H2,1-3H3,(H,26,29)(H,27,30)(H,31,32)/t19-,20+,22+/m1/s1 INCHIAUX=BRGRBZGVXCYYFS-URVUXULASA-N PUBMED=AP_214.mzML:scan:3034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283058 SCANS=6094 51.67062 1803.819946 55.055061 4776.189941 57.07082 14448.070312 58.065769 1883.48999 66.923248 1814.540039 66.975182 2006.189941 67.054817 5178.830078 69.034027 1842.890015 69.070473 5723.259766 71.086319 12398.660156 72.081444 9834.379883 74.02446 18802.849609 81.070572 12320.549805 83.086052 3405.560059 84.081581 3795.379883 85.101753 23459.560547 93.070259 2587.129883 94.823013 1929.380005 95.080391 2441.800049 95.086143 31817.070312 98.060463 21295.589844 100.112587 1958.550049 101.071114 5884.060059 102.055397 125838.117188 109.101547 13853.169922 109.261482 1902.069946 110.096947 3443.139893 110.104889 1783.380005 112.076073 3371.129883 113.063713 3752.689941 113.071297 60450.890625 116.070801 20001.619141 126.204399 2152.620117 126.213699 1950.089966 127.086578 13634.070312 129.102097 12849.150391 130.08638 114327.757812 130.105743 7238.490234 130.956451 2111.639893 131.107391 2605.459961 133.928726 2423.310059 135.116531 2303.899902 137.070099 2032.75 144.080948 13612.919922 144.102112 18559.689453 145.060577 3416.820068 151.147873 5583.97998 153.102386 2539.429932 155.117844 112329.601562 156.101822 3452.040039 160.075272 2484.840088 161.079239 2280.949951 169.158493 35384.988281 172.144821 2270.26001 173.091827 6442.240234 186.091095 12849.959961 198.123642 607741.8125 199.107376 14198.730469 226.216461 46805.738281 227.138824 39145.101562 227.159958 1428.609985 240.231094 7445.419922 244.165482 185991.65625 290.207245 87634.617188 298.237488 2354.570068 323.269287 40801.289062 366.274841 417853.0 369.309143 9913.469727 392.335236 5191.830078 393.219269 2179.679932 394.342529 20263.529297 412.3172 84865.476562 422.326233 2750.52002 458.284821 32867.871094 458.358459 7686.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016283060 PEPMASS=396.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tryptophan_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)24-18(21(27)25-12-7-10-19(25)22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,26)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=BQBHZOIDHWPYNO-OALUTQOASA-N PUBMED=AP_214.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283060 SCANS=6095 72.919533 1568.150024 73.739418 1262.920044 92.548203 2177.879883 110.584991 1574.77002 117.070221 2591.98999 121.065086 28038.550781 121.465424 1593.560059 129.50296 1438.73999 132.080841 3683.030029 143.073807 1725.420044 144.080811 199345.21875 147.162857 1493.390015 161.107376 7258.680176 187.08696 6589.959961 193.085815 16062.150391 194.449707 1579.890015 210.112701 13985.849609 244.359573 1498.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016283062 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(15-11(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=GFMDONDCJDOUJO-AGROOBSYSA-N PUBMED=AP_214.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283062 SCANS=6096 50.23222 1130.75 51.18388 1065.859985 70.065697 1962.459961 82.065727 2482.810059 90.977203 11646.589844 92.553833 4393.629883 100.076157 76983.921875 101.060242 2908.340088 102.43428 1358.73999 113.070961 2407.310059 118.086304 1594.849976 123.869614 1246.530029 159.07637 5205.02002 160.075974 3466.550049 172.096878 3342.25 181.133835 3194.100098 200.1297 3036.040039 220.934433 3831.580078 243.134064 15707.099609 244.154938 1553.079956 245.137878 1742.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283065 PEPMASS=386.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-valine_L-asparagine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-7-8-9-10-11-16(24)22-17(13(2)3)18(25)21-14(19(26)27)12-15(20)23/h13-14,17H,4-12H2,1-3H3,(H2,20,23)(H,21,25)(H,22,24)(H,26,27)/t14-,17-/m0/s1 INCHIAUX=DKVWBUKMBNCBFH-YOEHRIQHSA-N PUBMED=AP_214.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283065 SCANS=6097 55.01873 15563.179688 59.52964 1366.650024 64.029716 1357.920044 68.013672 1291.800049 69.070793 1918.130005 92.55349 1956.969971 97.065323 56426.199219 102.055573 9269.290039 113.071838 2095.76001 116.070801 1530.780029 130.08638 7176.859863 133.988083 1826.839966 189.102219 4383.759766 198.123398 26886.009766 244.165161 8884.389648 251.174698 8395.820312 271.143585 3583.699951 290.207794 5923.140137 294.181213 105984.726562 340.223206 13109.429688 371.630188 1993.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016283067 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_214.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283067 SCANS=6098 52.053928 1259.650024 55.01873 1903.329956 62.938019 1037.719971 79.681717 1722.400024 82.945511 1614.5 87.044731 15426.870117 90.977417 2272.290039 92.553268 2974.97998 94.065407 2258.360107 115.039337 10558.830078 115.075531 7564.759766 120.044724 20159.730469 121.064468 2960.790039 130.065369 40858.039062 133.049866 2492.389893 138.091461 2246.360107 143.070404 60011.078125 144.04422 2971.629883 144.080856 23279.259766 146.059723 1791.290039 148.075729 92244.742188 154.064926 2106.070068 158.060104 54688.039062 162.091309 72255.140625 172.075684 42550.289062 173.719147 1558.72998 176.070526 3179.25 185.724655 1806.0 190.086319 82569.40625 200.070786 53705.851562 215.692444 1461.630005 218.081192 142593.71875 234.961075 2669.889893 236.128082 5788.419922 236.165375 2332.629883 240.233002 1895.939941 246.11232 5460.069824 259.07489 1760.0 END IONS BEGIN IONS TITLE=CCMSLIB00016283069 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-13(21)9-8-12(18)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-,11?,12-,14-/m0/s1 INCHIAUX=ALKVKDSZTGSIJA-XVXXKJFYSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283069 SCANS=6099 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016283071 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-27(23-21-22-25-32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=XBCBPHBXHFVERD-NSOVKSMOSA-N PUBMED=AP_214.mzML:scan:3304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283071 SCANS=6100 56.01273 1690.349976 67.26239 1694.359985 70.065903 2256.75 71.086342 2575.040039 72.081352 4458.27002 80.521797 1856.800049 84.082123 2362.469971 98.060631 6463.910156 98.466148 1923.400024 101.071564 2460.620117 113.071442 21125.369141 122.542587 1974.0 123.717728 1767.72998 127.086807 6871.410156 130.086716 5496.160156 131.321808 1752.77002 145.060532 4428.810059 154.133179 2340.429932 155.117935 49074.261719 156.101868 3329.939941 172.145264 1929.280029 173.09201 7494.600098 198.123795 164402.828125 199.1073 3595.639893 227.139008 25613.0 227.363663 1970.300049 240.820038 1872.599976 244.165634 38148.039062 290.207489 3464.98999 305.847565 2016.800049 324.326263 12379.839844 338.340942 8926.209961 464.382568 2968.98999 510.353973 2966.340088 510.427063 41787.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016283073 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-leucine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H48N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(28)27-22(19-20(2)3)24(29)26-21(4)25(30)31/h20-22H,5-19H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t21-,22-/m0/s1 INCHIAUX=MICGNVNILJSXDP-VXKWHMMOSA-N PUBMED=AP_214.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283073 SCANS=6101 50.530369 1344.560059 51.087379 1543.22998 52.526508 1333.089966 55.055069 3989.76001 55.62616 1317.829956 56.942902 1395.089966 67.055023 3818.26001 69.070442 3979.290039 71.086342 2096.820068 72.081512 6102.560059 78.983994 1416.73999 79.054916 2902.320068 81.070587 13121.490234 83.086121 2577.959961 90.977226 7755.580078 91.054993 3049.889893 93.070686 4149.910156 95.086082 11069.110352 97.065392 3134.149902 97.101646 3836.800049 98.0606 38346.980469 98.15152 1566.160034 99.723167 1574.969971 101.060623 1548.310059 105.069923 2474.699951 107.085693 3551.669922 109.101402 7547.689941 115.086906 88530.0 116.070824 2316.409912 119.085403 2712.110107 121.101593 4079.169922 123.117157 4214.709961 129.347824 1662.329956 133.101166 4534.779785 135.117538 1832.949951 137.132599 2749.22998 144.081238 5965.370117 144.102341 2576.080078 147.116394 3128.560059 149.132812 3926.699951 158.964096 5553.75 160.075882 16380.330078 161.130585 3731.47998 165.162781 2315.330078 175.194336 1743.619995 197.127899 2209.399902 229.04097 1898.5 245.226929 8807.450195 263.236725 7149.589844 334.310577 5438.459961 337.232361 3090.679932 349.320038 6965.560059 351.334686 3617.300049 355.989197 1899.550049 359.266449 1935.880005 359.303375 9452.889648 377.31604 139553.453125 441.243134 5646.990234 441.316284 25626.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016283075 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(20-15(22)8-7-12(3)21)16(23)19-9-5-4-6-13(18)17(24)25/h11,13-14H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=ZKIZPIBHYJZJCL-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283075 SCANS=6102 55.28949 1236.910034 69.034363 13342.580078 72.240143 1420.76001 83.535301 1204.109985 98.060822 1916.849976 102.055511 4663.930176 113.071228 8659.400391 114.594467 1417.920044 130.086517 3776.459961 140.106995 12724.139648 153.102188 1881.530029 155.118027 23298.310547 180.113388 6303.470215 192.721069 1622.380005 217.759201 1616.719971 222.159668 6926.5 227.138962 11394.990234 235.812119 1562.25 240.170807 1826.349976 266.149963 17184.900391 312.192047 25004.789062 341.801727 1669.079956 358.16217 2841.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016283077 PEPMASS=514.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H55N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25(33)31-26(23(2)32)27(34)30-24(28(35)36)20-18-19-22-29/h23-24,26,32H,3-22,29H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)/t23-,24+,26+/m1/s1 INCHIAUX=JJOSTAWBJQSZEZ-USZFVNFHSA-N PUBMED=AP_214.mzML:scan:3175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283077 SCANS=6103 80.445923 1966.98999 92.197212 1950.699951 92.547691 5044.779785 102.05542 1912.73999 113.071373 4406.02002 144.080887 3017.98999 155.117676 10143.469727 160.075211 6841.660156 165.162445 2127.649902 169.882523 1762.73999 173.059586 1802.280029 181.194931 1994.949951 198.123779 56362.019531 203.809143 1837.349976 227.139069 4505.359863 232.095901 10801.240234 233.099808 5410.879883 244.165039 7342.459961 282.278687 11910.509766 468.377899 6501.930176 511.1474 2037.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016283080 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-alanine_L-glutamine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C18H33N3O5/c1-3-4-5-6-7-8-9-10-15(22)20-13(2)17(24)21-16(23)12-11-14(19)18(25)26/h13-14H,3-12,19H2,1-2H3,(H,20,22)(H,25,26)(H,21,23,24)/t13-,14-/m0/s1 INCHIAUX=HKOLKBSHSVAPIJ-KBPBESRZSA-N PUBMED=AP_214.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283080 SCANS=6104 53.039421 1872.689941 55.05513 20057.279297 59.926231 1375.650024 62.036869 1525.709961 65.872818 1323.849976 71.794296 1629.680054 74.024406 4701.310059 83.04982 255644.09375 83.317673 1519.099976 98.060463 5958.810059 101.80574 1791.25 102.055367 30710.099609 113.071404 5978.850098 116.070549 5216.879883 118.365921 1557.569946 127.086807 2305.75 129.470825 1702.98999 130.086395 29707.919922 136.493546 1858.930054 140.107422 3881.780029 144.102234 4869.850098 155.118057 13416.05957 173.128342 2047.25 175.776611 1631.670044 189.14238 1620.079956 198.123642 147626.484375 201.159668 3119.639893 227.138336 3384.25 237.159637 33431.039062 244.165497 35373.261719 280.165436 493648.75 283.20166 5802.919922 290.20816 17470.460938 291.442963 1667.0 326.207062 60842.699219 372.248962 2425.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016283082 PEPMASS=332.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-lysine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O5/c1-3-10(2)8-13(20)18-12(9-19)14(21)17-7-5-4-6-11(16)15(22)23/h10-12,19H,3-9,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10?,11-,12+/m0/s1 INCHIAUX=JAWMBFDJZJAZNW-GLXQMMQGSA-N PUBMED=AP_214.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283082 SCANS=6105 64.701843 1371.609985 90.86142 1680.890015 98.060432 3808.27002 108.163116 1373.280029 113.071381 4327.709961 127.086807 5224.189941 130.049255 1569.849976 131.765808 1342.670044 149.060181 1600.869995 155.118088 3942.389893 197.12825 18892.080078 198.123871 20902.970703 199.144424 1832.219971 206.251251 1417.459961 240.134201 58255.859375 286.176422 4844.75 299.866058 1398.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016283084 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_214.mzML:scan:2230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283084 SCANS=6106 53.03952 11233.650391 65.039757 7193.939941 77.03894 33554.140625 79.054863 7638.970215 83.217613 5118.330078 91.054802 300363.0 93.070473 743672.75 95.044067 8143.339844 95.049698 120545.273438 103.054688 444434.875 105.04509 35492.601562 105.070122 10508.629883 107.049454 11013.410156 115.72422 6072.740234 118.065109 15378.759766 119.049347 45806.421875 120.057266 8774.900391 121.065086 10278745.0 135.043961 48077.058594 136.076172 17029.210938 146.048645 9825.540039 146.060089 186774.03125 147.044327 39612.550781 147.080017 10484.110352 149.096161 565302.5625 163.062729 19728.800781 164.070572 4456905.5 165.054565 234608.5 174.065231 8737.650391 174.091248 19385.789062 192.101868 408234.09375 193.085968 1216146.125 208.060486 781112.4375 208.081558 6953.259766 226.070816 38466.980469 236.09169 6933005.5 238.142914 6995.529785 254.101913 23032.320312 282.133759 132172.375 END IONS BEGIN IONS TITLE=CCMSLIB00016283086 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_214.mzML:scan:225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283086 SCANS=6107 51.189579 1347.72998 53.138592 1310.859985 56.050411 29914.089844 61.011551 14949.349609 70.065872 1435.02002 74.024384 3260.409912 74.060677 3899.919922 86.097031 2867.469971 87.02681 6511.580078 93.698792 1292.859985 102.055412 22982.800781 104.053307 123616.789062 128.243591 1421.640015 133.031906 139348.15625 150.058411 244485.03125 152.090012 2958.219971 152.10141 28258.779297 158.045151 3137.280029 168.058655 1614.579956 222.56427 1449.170044 307.267822 2022.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016283088 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_214.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283088 SCANS=6108 55.275398 1013.01001 66.167999 1213.959961 67.303787 1208.22998 69.070602 2997.379883 84.044922 3123.389893 86.097092 180269.390625 91.037743 1328.849976 112.039688 2034.369995 112.112572 1415.140015 129.138962 1402.280029 132.102051 213821.0625 140.033997 6379.350098 158.044724 13816.360352 210.228973 1334.339966 219.720901 1476.449951 234.064621 2735.02002 240.485214 1801.869995 271.893036 1342.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016283090 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_202.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283090 SCANS=6109 52.161011 1136.630005 56.8932 1045.400024 61.667412 1117.530029 65.700058 1133.709961 70.065918 57218.769531 72.081207 1608.540039 72.165001 1040.390015 79.149597 1162.709961 79.255966 1098.75 84.081551 1415.890015 86.097008 1291.829956 90.055557 7761.870117 92.548012 1537.199951 95.338692 1300.109985 97.610191 1209.27002 112.11264 2477.419922 116.0709 240084.984375 122.027237 3734.169922 151.983505 2675.51001 160.529968 1303.569946 245.802582 1451.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016283092 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_202.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283092 SCANS=6110 60.626579 1353.880005 62.974831 1197.180054 63.913559 1329.97998 64.794991 1155.449951 69.070633 6606.470215 69.936623 1379.619995 73.730751 1278.869995 84.045052 4375.259766 86.097061 238520.203125 87.23114 1171.780029 91.278107 1188.339966 92.233047 1519.48999 92.554619 2269.810059 112.039627 2978.98999 132.10202 252705.546875 139.320862 1542.140015 140.034409 9028.129883 158.044769 16079.55957 167.638184 1306.209961 218.089767 2119.939941 235.566589 1725.420044 256.446625 1536.619995 306.096741 1417.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016283094 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-17(25)23-16(19(27)24-18(26)10-14(21)20(28)29)9-12-11-22-15-7-5-4-6-13(12)15/h3-8,11,14,16,22H,2,9-10,21H2,1H3,(H,23,25)(H,28,29)(H,24,26,27)/b8-3+/t14-,16-/m0/s1 INCHIAUX=YLHUCDYBRSTCHZ-QHQUEMGESA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283094 SCANS=6111 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283096 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_202.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283096 SCANS=6112 52.161011 1136.630005 56.8932 1045.400024 61.667412 1117.530029 65.700058 1133.709961 70.065918 57218.769531 72.081207 1608.540039 72.165001 1040.390015 79.149597 1162.709961 79.255966 1098.75 84.081551 1415.890015 86.097008 1291.829956 90.055557 7761.870117 92.548012 1537.199951 95.338692 1300.109985 97.610191 1209.27002 112.11264 2477.419922 116.0709 240084.984375 122.027237 3734.169922 151.983505 2675.51001 160.529968 1303.569946 245.802582 1451.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016283099 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_202.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283099 SCANS=6113 51.02393 1772.0 58.240009 1405.97998 65.227409 1484.900024 71.636658 1578.910034 77.039543 3125.830078 79.054947 7122.47998 91.054703 11421.610352 93.070511 16726.099609 95.049767 3927.810059 103.047661 3630.550049 103.054703 94622.773438 107.049461 29569.490234 120.08107 2168950.5 131.04921 62825.230469 131.059189 2757.080078 136.119125 1935.869995 148.07547 3397.060059 149.059784 57730.128906 164.920105 2858.159912 166.086288 1076798.5 205.854645 1786.030029 258.755035 2256.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016283101 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_202.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283101 SCANS=6114 64.004807 1154.26001 69.377724 1470.25 76.658318 1234.800049 89.391273 1546.430054 160.075317 11944.879883 188.068161 104432.5625 217.817139 1671.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016283103 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_202.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283103 SCANS=6115 52.161011 1136.630005 56.8932 1045.400024 61.667412 1117.530029 65.700058 1133.709961 70.065918 57218.769531 72.081207 1608.540039 72.165001 1040.390015 79.149597 1162.709961 79.255966 1098.75 84.081551 1415.890015 86.097008 1291.829956 90.055557 7761.870117 92.548012 1537.199951 95.338692 1300.109985 97.610191 1209.27002 112.11264 2477.419922 116.0709 240084.984375 122.027237 3734.169922 151.983505 2675.51001 160.529968 1303.569946 245.802582 1451.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016283105 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-18(26)23-15(10-17(21)25)19(27)24-16(20(28)29)9-12-11-22-14-7-5-4-6-13(12)14/h3-8,11,15-16,22H,2,9-10H2,1H3,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/b8-3+/t15-,16-/m0/s1 INCHIAUX=OFZVXPKEVCPLFG-WOKDRWNGSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283105 SCANS=6116 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283107 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-3-11(2)18(26)23-15(9-17(21)25)19(27)24-16(20(28)29)8-12-10-22-14-7-5-4-6-13(12)14/h3-7,10,15-16,22H,8-9H2,1-2H3,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/b11-3+/t15-,16-/m0/s1 INCHIAUX=KOJHHHGCBRMDML-QBZZVYAZSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283107 SCANS=6117 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283109 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h4-10,12,14H,3,11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=ZUNTTZVJIPFOOD-USZOJTKQSA-N PUBMED=AP_202.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283109 SCANS=6118 51.985699 1807.069946 62.23637 1343.5 65.297447 1501.25 76.318314 1507.280029 78.366203 1334.680054 84.081421 12878.740234 86.097122 18377.539062 87.268013 1591.180054 91.05484 6773.629883 92.547142 3297.530029 93.070618 11809.009766 95.049553 5316.759766 98.090927 1866.420044 98.096916 21886.75 102.999481 1728.75 103.054497 9987.669922 103.12352 13688.94043 112.112534 1774.869995 119.049538 2358.840088 121.065063 537136.5 123.044327 7384.850098 124.459747 1577.160034 136.075882 19197.679688 138.091354 132430.28125 145.064636 2787.26001 147.044189 2644.600098 160.063583 2027.160034 160.076019 7856.379883 162.091995 3626.310059 165.054535 14739.179688 172.075623 14209.040039 174.091827 4867.549805 182.081284 13785.339844 184.84848 1763.959961 189.04306 2107.860107 189.102112 7925.680176 200.070755 10918.629883 201.05957 1850.949951 201.102661 2362.899902 217.097321 5210.930176 224.081787 3211.820068 284.176636 1984.069946 285.15918 2728.26001 302.185852 27051.060547 319.154022 6434.799805 319.212738 23377.130859 END IONS BEGIN IONS TITLE=CCMSLIB00016283111 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)18-12(3)16(21)19-14(17(22)23)10-13-8-6-5-7-9-13/h4-9,12,14H,10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=HNBHWENQHMZTSZ-LMXVOCTKSA-N PUBMED=AP_202.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283111 SCANS=6119 51.985699 1807.069946 62.23637 1343.5 65.297447 1501.25 76.318314 1507.280029 78.366203 1334.680054 84.081421 12878.740234 86.097122 18377.539062 87.268013 1591.180054 91.05484 6773.629883 92.547142 3297.530029 93.070618 11809.009766 95.049553 5316.759766 98.090927 1866.420044 98.096916 21886.75 102.999481 1728.75 103.054497 9987.669922 103.12352 13688.94043 112.112534 1774.869995 119.049538 2358.840088 121.065063 537136.5 123.044327 7384.850098 124.459747 1577.160034 136.075882 19197.679688 138.091354 132430.28125 145.064636 2787.26001 147.044189 2644.600098 160.063583 2027.160034 160.076019 7856.379883 162.091995 3626.310059 165.054535 14739.179688 172.075623 14209.040039 174.091827 4867.549805 182.081284 13785.339844 184.84848 1763.959961 189.04306 2107.860107 189.102112 7925.680176 200.070755 10918.629883 201.05957 1850.949951 201.102661 2362.899902 217.097321 5210.930176 224.081787 3211.820068 284.176636 1984.069946 285.15918 2728.26001 302.185852 27051.060547 319.154022 6434.799805 319.212738 23377.130859 END IONS BEGIN IONS TITLE=CCMSLIB00016283114 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_202.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283114 SCANS=6120 56.050411 28221.789062 61.011539 17209.919922 74.024597 1623.140015 74.060753 2779.530029 77.516579 1392.359985 84.044746 1824.930054 84.081367 2063.280029 85.302788 1277.150024 86.097107 2595.73999 87.026947 7060.689941 102.055496 22158.859375 104.053268 125596.640625 129.86705 1374.98999 133.03183 142652.828125 140.034042 2219.389893 150.05838 239638.75 152.101425 30825.330078 158.044739 3581.699951 165.741516 1536.079956 166.1716 1492.930054 171.860458 1479.569946 194.792496 1443.339966 213.135971 1679.76001 254.080307 1444.5 262.401947 1770.540039 262.43335 1566.76001 273.148621 1733.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016283116 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-18(26)23-15(10-17(21)25)19(27)24-16(20(28)29)9-12-11-22-14-7-5-4-6-13(12)14/h2,4-7,11,15-16,22H,1,3,8-10H2,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/t15-,16-/m0/s1 INCHIAUX=LIBJQYQDMJIBRZ-HOTGVXAUSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283116 SCANS=6121 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283118 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_202.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283118 SCANS=6122 51.353001 1214.02002 51.65057 1129.339966 76.932709 1616.959961 78.126007 1164.349976 86.389763 1239.040039 89.193764 1317.280029 89.450752 1360.0 91.054993 1786.839966 91.452873 1420.650024 93.080093 1356.310059 119.049377 4858.160156 121.064934 1494.089966 123.044006 6766.689941 134.216766 1517.650024 136.075684 28830.380859 147.044327 4521.47998 165.054504 22373.019531 182.081238 19434.849609 194.049347 1576.219971 212.05925 2564.679932 238.038605 4374.810059 256.049133 11642.400391 266.033722 3513.889893 266.390106 1743.819946 339.237793 1855.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016283120 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_202.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283120 SCANS=6123 71.450623 1239.75 86.097092 65176.289062 91.054771 28284.130859 92.547897 3135.709961 95.049828 11482.269531 107.049438 2913.530029 108.495697 1549.430054 113.033943 1537.469971 119.049438 63533.378906 121.065071 3471.780029 121.862068 1544.26001 123.044273 96745.820312 129.138885 1812.97998 132.091995 2672.159912 132.102051 60867.5 136.07579 326088.9375 144.080841 2694.639893 147.044174 46282.261719 159.076187 2476.889893 165.054688 272946.6875 182.081223 260157.890625 217.056381 1502.51001 268.263184 4714.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016283122 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_202.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283122 SCANS=6124 51.02393 1772.0 58.240009 1405.97998 65.227409 1484.900024 71.636658 1578.910034 77.039543 3125.830078 79.054947 7122.47998 91.054703 11421.610352 93.070511 16726.099609 95.049767 3927.810059 103.047661 3630.550049 103.054703 94622.773438 107.049461 29569.490234 120.08107 2168950.5 131.04921 62825.230469 131.059189 2757.080078 136.119125 1935.869995 148.07547 3397.060059 149.059784 57730.128906 164.920105 2858.159912 166.086288 1076798.5 205.854645 1786.030029 258.755035 2256.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016283124 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_202.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283124 SCANS=6125 64.004807 1154.26001 69.377724 1470.25 76.658318 1234.800049 89.391273 1546.430054 160.075317 11944.879883 188.068161 104432.5625 217.817139 1671.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016283127 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=HKHPAOIGKMRMDN-JSGCOSHPSA-N PUBMED=AP_202.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283127 SCANS=6126 51.985699 1807.069946 62.23637 1343.5 65.297447 1501.25 76.318314 1507.280029 78.366203 1334.680054 84.081421 12878.740234 86.097122 18377.539062 87.268013 1591.180054 91.05484 6773.629883 92.547142 3297.530029 93.070618 11809.009766 95.049553 5316.759766 98.090927 1866.420044 98.096916 21886.75 102.999481 1728.75 103.054497 9987.669922 103.12352 13688.94043 112.112534 1774.869995 119.049538 2358.840088 121.065063 537136.5 123.044327 7384.850098 124.459747 1577.160034 136.075882 19197.679688 138.091354 132430.28125 145.064636 2787.26001 147.044189 2644.600098 160.063583 2027.160034 160.076019 7856.379883 162.091995 3626.310059 165.054535 14739.179688 172.075623 14209.040039 174.091827 4867.549805 182.081284 13785.339844 184.84848 1763.959961 189.04306 2107.860107 189.102112 7925.680176 200.070755 10918.629883 201.05957 1850.949951 201.102661 2362.899902 217.097321 5210.930176 224.081787 3211.820068 284.176636 1984.069946 285.15918 2728.26001 302.185852 27051.060547 319.154022 6434.799805 319.212738 23377.130859 END IONS BEGIN IONS TITLE=CCMSLIB00016283129 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_202.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283129 SCANS=6127 71.450623 1239.75 86.097092 65176.289062 91.054771 28284.130859 92.547897 3135.709961 95.049828 11482.269531 107.049438 2913.530029 108.495697 1549.430054 113.033943 1537.469971 119.049438 63533.378906 121.065071 3471.780029 121.862068 1544.26001 123.044273 96745.820312 129.138885 1812.97998 132.091995 2672.159912 132.102051 60867.5 136.07579 326088.9375 144.080841 2694.639893 147.044174 46282.261719 159.076187 2476.889893 165.054688 272946.6875 182.081223 260157.890625 217.056381 1502.51001 268.263184 4714.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016283131 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-18(26)23-15(19(27)24-16(20(28)29)10-17(21)25)9-12-11-22-14-7-5-4-6-13(12)14/h3-8,11,15-16,22H,2,9-10H2,1H3,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/b8-3+/t15-,16-/m0/s1 INCHIAUX=UUJGIYAMMFYEMD-WOKDRWNGSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283131 SCANS=6128 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283133 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_202.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283133 SCANS=6129 50.631199 1398.219971 77.039543 2712.830078 84.08139 16197.019531 84.244347 1535.98999 86.097183 13824.580078 91.054802 68144.867188 95.049713 30298.699219 103.054802 5893.209961 107.04937 3228.120117 109.065277 2779.899902 118.065331 6452.149902 119.0494 152349.15625 121.065132 6764.25 123.04425 224855.40625 130.086395 5428.669922 136.07576 758558.9375 137.05925 2445.709961 141.053833 2174.139893 142.085785 2108.26001 147.044083 127536.039062 147.112793 5132.850098 154.315826 1744.400024 156.619492 1785.540039 158.024933 1811.339966 160.076447 2565.159912 162.090424 1890.310059 165.054688 664274.25 172.075851 9463.419922 173.139908 3075.179932 176.036819 3686.98999 182.081207 619914.9375 189.101868 3825.02002 200.070435 6927.52002 204.031052 3910.77002 217.097137 4559.950195 272.637482 2048.699951 289.12088 9280.30957 299.105652 3757.070068 317.115295 30199.330078 346.175232 10334.049805 363.202454 13573.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016283135 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_202.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283135 SCANS=6130 50.631199 1398.219971 77.039543 2712.830078 84.08139 16197.019531 84.244347 1535.98999 86.097183 13824.580078 91.054802 68144.867188 95.049713 30298.699219 103.054802 5893.209961 107.04937 3228.120117 109.065277 2779.899902 118.065331 6452.149902 119.0494 152349.15625 121.065132 6764.25 123.04425 224855.40625 130.086395 5428.669922 136.07576 758558.9375 137.05925 2445.709961 141.053833 2174.139893 142.085785 2108.26001 147.044083 127536.039062 147.112793 5132.850098 154.315826 1744.400024 156.619492 1785.540039 158.024933 1811.339966 160.076447 2565.159912 162.090424 1890.310059 165.054688 664274.25 172.075851 9463.419922 173.139908 3075.179932 176.036819 3686.98999 182.081207 619914.9375 189.101868 3825.02002 200.070435 6927.52002 204.031052 3910.77002 217.097137 4559.950195 272.637482 2048.699951 289.12088 9280.30957 299.105652 3757.070068 317.115295 30199.330078 346.175232 10334.049805 363.202454 13573.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016283137 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_202.mzML:scan:2336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283137 SCANS=6131 51.45013 1258.050049 68.93029 1377.189941 70.154617 1413.660034 71.351807 1584.26001 77.039497 2306.199951 86.061821 1439.23999 90.622627 1422.579956 91.054787 20638.099609 93.070488 56025.351562 93.076363 2907.26001 93.15744 1584.439941 95.049873 9040.639648 95.054893 1950.079956 95.085892 1542.130005 103.054657 35121.03125 105.045227 3700.870117 119.049492 3926.98999 121.065063 841732.75 135.043701 2677.439941 135.351318 1603.969971 146.060303 15830.530273 147.044266 2290.01001 149.096161 46000.910156 163.062271 2423.610107 164.070526 342927.84375 165.054626 19447.300781 174.066071 2323.679932 192.101913 30982.949219 193.085938 94033.296875 198.185135 2772.0 208.06044 54579.378906 213.782791 1741.22998 236.091675 555796.125 254.103027 4157.819824 282.134094 10866.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016283140 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_202.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283140 SCANS=6132 71.450623 1239.75 86.097092 65176.289062 91.054771 28284.130859 92.547897 3135.709961 95.049828 11482.269531 107.049438 2913.530029 108.495697 1549.430054 113.033943 1537.469971 119.049438 63533.378906 121.065071 3471.780029 121.862068 1544.26001 123.044273 96745.820312 129.138885 1812.97998 132.091995 2672.159912 132.102051 60867.5 136.07579 326088.9375 144.080841 2694.639893 147.044174 46282.261719 159.076187 2476.889893 165.054688 272946.6875 182.081223 260157.890625 217.056381 1502.51001 268.263184 4714.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016283142 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_202.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283142 SCANS=6133 50.631199 1398.219971 77.039543 2712.830078 84.08139 16197.019531 84.244347 1535.98999 86.097183 13824.580078 91.054802 68144.867188 95.049713 30298.699219 103.054802 5893.209961 107.04937 3228.120117 109.065277 2779.899902 118.065331 6452.149902 119.0494 152349.15625 121.065132 6764.25 123.04425 224855.40625 130.086395 5428.669922 136.07576 758558.9375 137.05925 2445.709961 141.053833 2174.139893 142.085785 2108.26001 147.044083 127536.039062 147.112793 5132.850098 154.315826 1744.400024 156.619492 1785.540039 158.024933 1811.339966 160.076447 2565.159912 162.090424 1890.310059 165.054688 664274.25 172.075851 9463.419922 173.139908 3075.179932 176.036819 3686.98999 182.081207 619914.9375 189.101868 3825.02002 200.070435 6927.52002 204.031052 3910.77002 217.097137 4559.950195 272.637482 2048.699951 289.12088 9280.30957 299.105652 3757.070068 317.115295 30199.330078 346.175232 10334.049805 363.202454 13573.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016283144 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_202.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283144 SCANS=6134 52.161011 1136.630005 56.8932 1045.400024 61.667412 1117.530029 65.700058 1133.709961 70.065918 57218.769531 72.081207 1608.540039 72.165001 1040.390015 79.149597 1162.709961 79.255966 1098.75 84.081551 1415.890015 86.097008 1291.829956 90.055557 7761.870117 92.548012 1537.199951 95.338692 1300.109985 97.610191 1209.27002 112.11264 2477.419922 116.0709 240084.984375 122.027237 3734.169922 151.983505 2675.51001 160.529968 1303.569946 245.802582 1451.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016283146 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_202.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283146 SCANS=6135 51.02393 1772.0 58.240009 1405.97998 65.227409 1484.900024 71.636658 1578.910034 77.039543 3125.830078 79.054947 7122.47998 91.054703 11421.610352 93.070511 16726.099609 95.049767 3927.810059 103.047661 3630.550049 103.054703 94622.773438 107.049461 29569.490234 120.08107 2168950.5 131.04921 62825.230469 131.059189 2757.080078 136.119125 1935.869995 148.07547 3397.060059 149.059784 57730.128906 164.920105 2858.159912 166.086288 1076798.5 205.854645 1786.030029 258.755035 2256.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016283148 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_202.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283148 SCANS=6136 64.004807 1154.26001 69.377724 1470.25 76.658318 1234.800049 89.391273 1546.430054 160.075317 11944.879883 188.068161 104432.5625 217.817139 1671.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016283149 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-11(2)18(26)23-16(9-12-10-22-15-6-4-3-5-13(12)15)19(27)24-17(25)8-7-14(21)20(28)29/h3-6,10,14,16,22H,1,7-9,21H2,2H3,(H,23,26)(H,28,29)(H,24,25,27)/t14-,16-/m0/s1 INCHIAUX=NMDIUCJSVKKFHL-HOCLYGCPSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283149 SCANS=6137 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283151 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-11(2)18(26)23-15(7-8-17(21)25)19(27)24-16(20(28)29)9-12-10-22-14-6-4-3-5-13(12)14/h3-6,10,15-16,22H,1,7-9H2,2H3,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/t15-,16-/m0/s1 INCHIAUX=AZTGIBMEUIEELF-HOTGVXAUSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283151 SCANS=6138 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283152 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-3-11(2)18(26)24-17(25)9-14(21)19(27)23-16(20(28)29)8-12-10-22-15-7-5-4-6-13(12)15/h3-7,10,14,16,22H,8-9,21H2,1-2H3,(H,23,27)(H,28,29)(H,24,25,26)/b11-3+/t14-,16-/m0/s1 INCHIAUX=FTRVELBSYBRFHJ-KXUYYEAOSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283152 SCANS=6139 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283154 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-18(26)23-15(19(27)24-16(20(28)29)10-17(21)25)9-12-11-22-14-7-5-4-6-13(12)14/h2,4-7,11,15-16,22H,1,3,8-10H2,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/t15-,16-/m0/s1 INCHIAUX=QQDNHWFEWPQRDN-HOTGVXAUSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283154 SCANS=6140 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283155 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_202.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283155 SCANS=6141 71.450623 1239.75 86.097092 65176.289062 91.054771 28284.130859 92.547897 3135.709961 95.049828 11482.269531 107.049438 2913.530029 108.495697 1549.430054 113.033943 1537.469971 119.049438 63533.378906 121.065071 3471.780029 121.862068 1544.26001 123.044273 96745.820312 129.138885 1812.97998 132.091995 2672.159912 132.102051 60867.5 136.07579 326088.9375 144.080841 2694.639893 147.044174 46282.261719 159.076187 2476.889893 165.054688 272946.6875 182.081223 260157.890625 217.056381 1502.51001 268.263184 4714.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016283158 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h4-10,12,14H,3,11H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=RCACYUAJNWDHGJ-USZOJTKQSA-N PUBMED=AP_202.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283158 SCANS=6142 51.985699 1807.069946 62.23637 1343.5 65.297447 1501.25 76.318314 1507.280029 78.366203 1334.680054 84.081421 12878.740234 86.097122 18377.539062 87.268013 1591.180054 91.05484 6773.629883 92.547142 3297.530029 93.070618 11809.009766 95.049553 5316.759766 98.090927 1866.420044 98.096916 21886.75 102.999481 1728.75 103.054497 9987.669922 103.12352 13688.94043 112.112534 1774.869995 119.049538 2358.840088 121.065063 537136.5 123.044327 7384.850098 124.459747 1577.160034 136.075882 19197.679688 138.091354 132430.28125 145.064636 2787.26001 147.044189 2644.600098 160.063583 2027.160034 160.076019 7856.379883 162.091995 3626.310059 165.054535 14739.179688 172.075623 14209.040039 174.091827 4867.549805 182.081284 13785.339844 184.84848 1763.959961 189.04306 2107.860107 189.102112 7925.680176 200.070755 10918.629883 201.05957 1850.949951 201.102661 2362.899902 217.097321 5210.930176 224.081787 3211.820068 284.176636 1984.069946 285.15918 2728.26001 302.185852 27051.060547 319.154022 6434.799805 319.212738 23377.130859 END IONS BEGIN IONS TITLE=CCMSLIB00016283160 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_202.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283160 SCANS=6143 50.631199 1398.219971 77.039543 2712.830078 84.08139 16197.019531 84.244347 1535.98999 86.097183 13824.580078 91.054802 68144.867188 95.049713 30298.699219 103.054802 5893.209961 107.04937 3228.120117 109.065277 2779.899902 118.065331 6452.149902 119.0494 152349.15625 121.065132 6764.25 123.04425 224855.40625 130.086395 5428.669922 136.07576 758558.9375 137.05925 2445.709961 141.053833 2174.139893 142.085785 2108.26001 147.044083 127536.039062 147.112793 5132.850098 154.315826 1744.400024 156.619492 1785.540039 158.024933 1811.339966 160.076447 2565.159912 162.090424 1890.310059 165.054688 664274.25 172.075851 9463.419922 173.139908 3075.179932 176.036819 3686.98999 182.081207 619914.9375 189.101868 3825.02002 200.070435 6927.52002 204.031052 3910.77002 217.097137 4559.950195 272.637482 2048.699951 289.12088 9280.30957 299.105652 3757.070068 317.115295 30199.330078 346.175232 10334.049805 363.202454 13573.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016283162 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_202.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283162 SCANS=6144 60.626579 1353.880005 62.974831 1197.180054 63.913559 1329.97998 64.794991 1155.449951 69.070633 6606.470215 69.936623 1379.619995 73.730751 1278.869995 84.045052 4375.259766 86.097061 238520.203125 87.23114 1171.780029 91.278107 1188.339966 92.233047 1519.48999 92.554619 2269.810059 112.039627 2978.98999 132.10202 252705.546875 139.320862 1542.140015 140.034409 9028.129883 158.044769 16079.55957 167.638184 1306.209961 218.089767 2119.939941 235.566589 1725.420044 256.446625 1536.619995 306.096741 1417.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016283164 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_202.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283164 SCANS=6145 51.353001 1214.02002 51.65057 1129.339966 76.932709 1616.959961 78.126007 1164.349976 86.389763 1239.040039 89.193764 1317.280029 89.450752 1360.0 91.054993 1786.839966 91.452873 1420.650024 93.080093 1356.310059 119.049377 4858.160156 121.064934 1494.089966 123.044006 6766.689941 134.216766 1517.650024 136.075684 28830.380859 147.044327 4521.47998 165.054504 22373.019531 182.081238 19434.849609 194.049347 1576.219971 212.05925 2564.679932 238.038605 4374.810059 256.049133 11642.400391 266.033722 3513.889893 266.390106 1743.819946 339.237793 1855.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016283166 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_202.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283166 SCANS=6146 60.626579 1353.880005 62.974831 1197.180054 63.913559 1329.97998 64.794991 1155.449951 69.070633 6606.470215 69.936623 1379.619995 73.730751 1278.869995 84.045052 4375.259766 86.097061 238520.203125 87.23114 1171.780029 91.278107 1188.339966 92.233047 1519.48999 92.554619 2269.810059 112.039627 2978.98999 132.10202 252705.546875 139.320862 1542.140015 140.034409 9028.129883 158.044769 16079.55957 167.638184 1306.209961 218.089767 2119.939941 235.566589 1725.420044 256.446625 1536.619995 306.096741 1417.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016283168 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-17(25)24-18(26)10-14(21)19(27)23-16(20(28)29)9-12-11-22-15-7-5-4-6-13(12)15/h3-8,11,14,16,22H,2,9-10,21H2,1H3,(H,23,27)(H,28,29)(H,24,25,26)/b8-3+/t14-,16-/m0/s1 INCHIAUX=SPMDSGUAVQQRIO-QHQUEMGESA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283168 SCANS=6147 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283170 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_202.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283170 SCANS=6148 50.631199 1398.219971 77.039543 2712.830078 84.08139 16197.019531 84.244347 1535.98999 86.097183 13824.580078 91.054802 68144.867188 95.049713 30298.699219 103.054802 5893.209961 107.04937 3228.120117 109.065277 2779.899902 118.065331 6452.149902 119.0494 152349.15625 121.065132 6764.25 123.04425 224855.40625 130.086395 5428.669922 136.07576 758558.9375 137.05925 2445.709961 141.053833 2174.139893 142.085785 2108.26001 147.044083 127536.039062 147.112793 5132.850098 154.315826 1744.400024 156.619492 1785.540039 158.024933 1811.339966 160.076447 2565.159912 162.090424 1890.310059 165.054688 664274.25 172.075851 9463.419922 173.139908 3075.179932 176.036819 3686.98999 182.081207 619914.9375 189.101868 3825.02002 200.070435 6927.52002 204.031052 3910.77002 217.097137 4559.950195 272.637482 2048.699951 289.12088 9280.30957 299.105652 3757.070068 317.115295 30199.330078 346.175232 10334.049805 363.202454 13573.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016283172 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)19-14(10-13-8-6-5-7-9-13)16(21)18-12(3)17(22)23/h4-9,12,14H,10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=BWCIXNQCDRFZPB-LMXVOCTKSA-N PUBMED=AP_202.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283172 SCANS=6149 51.985699 1807.069946 62.23637 1343.5 65.297447 1501.25 76.318314 1507.280029 78.366203 1334.680054 84.081421 12878.740234 86.097122 18377.539062 87.268013 1591.180054 91.05484 6773.629883 92.547142 3297.530029 93.070618 11809.009766 95.049553 5316.759766 98.090927 1866.420044 98.096916 21886.75 102.999481 1728.75 103.054497 9987.669922 103.12352 13688.94043 112.112534 1774.869995 119.049538 2358.840088 121.065063 537136.5 123.044327 7384.850098 124.459747 1577.160034 136.075882 19197.679688 138.091354 132430.28125 145.064636 2787.26001 147.044189 2644.600098 160.063583 2027.160034 160.076019 7856.379883 162.091995 3626.310059 165.054535 14739.179688 172.075623 14209.040039 174.091827 4867.549805 182.081284 13785.339844 184.84848 1763.959961 189.04306 2107.860107 189.102112 7925.680176 200.070755 10918.629883 201.05957 1850.949951 201.102661 2362.899902 217.097321 5210.930176 224.081787 3211.820068 284.176636 1984.069946 285.15918 2728.26001 302.185852 27051.060547 319.154022 6434.799805 319.212738 23377.130859 END IONS BEGIN IONS TITLE=CCMSLIB00016283174 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_202.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283174 SCANS=6150 51.353001 1214.02002 51.65057 1129.339966 76.932709 1616.959961 78.126007 1164.349976 86.389763 1239.040039 89.193764 1317.280029 89.450752 1360.0 91.054993 1786.839966 91.452873 1420.650024 93.080093 1356.310059 119.049377 4858.160156 121.064934 1494.089966 123.044006 6766.689941 134.216766 1517.650024 136.075684 28830.380859 147.044327 4521.47998 165.054504 22373.019531 182.081238 19434.849609 194.049347 1576.219971 212.05925 2564.679932 238.038605 4374.810059 256.049133 11642.400391 266.033722 3513.889893 266.390106 1743.819946 339.237793 1855.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016283176 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_202.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283176 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283176 SCANS=6151 60.626579 1353.880005 62.974831 1197.180054 63.913559 1329.97998 64.794991 1155.449951 69.070633 6606.470215 69.936623 1379.619995 73.730751 1278.869995 84.045052 4375.259766 86.097061 238520.203125 87.23114 1171.780029 91.278107 1188.339966 92.233047 1519.48999 92.554619 2269.810059 112.039627 2978.98999 132.10202 252705.546875 139.320862 1542.140015 140.034409 9028.129883 158.044769 16079.55957 167.638184 1306.209961 218.089767 2119.939941 235.566589 1725.420044 256.446625 1536.619995 306.096741 1417.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016283178 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_202.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283178 SCANS=6152 51.02393 1772.0 58.240009 1405.97998 65.227409 1484.900024 71.636658 1578.910034 77.039543 3125.830078 79.054947 7122.47998 91.054703 11421.610352 93.070511 16726.099609 95.049767 3927.810059 103.047661 3630.550049 103.054703 94622.773438 107.049461 29569.490234 120.08107 2168950.5 131.04921 62825.230469 131.059189 2757.080078 136.119125 1935.869995 148.07547 3397.060059 149.059784 57730.128906 164.920105 2858.159912 166.086288 1076798.5 205.854645 1786.030029 258.755035 2256.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016283179 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_202.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283179 SCANS=6153 64.004807 1154.26001 69.377724 1470.25 76.658318 1234.800049 89.391273 1546.430054 160.075317 11944.879883 188.068161 104432.5625 217.817139 1671.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016283181 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_202.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283181 SCANS=6154 52.161011 1136.630005 56.8932 1045.400024 61.667412 1117.530029 65.700058 1133.709961 70.065918 57218.769531 72.081207 1608.540039 72.165001 1040.390015 79.149597 1162.709961 79.255966 1098.75 84.081551 1415.890015 86.097008 1291.829956 90.055557 7761.870117 92.548012 1537.199951 95.338692 1300.109985 97.610191 1209.27002 112.11264 2477.419922 116.0709 240084.984375 122.027237 3734.169922 151.983505 2675.51001 160.529968 1303.569946 245.802582 1451.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016283183 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-3-11(2)18(26)23-16(19(27)24-17(25)9-14(21)20(28)29)8-12-10-22-15-7-5-4-6-13(12)15/h3-7,10,14,16,22H,8-9,21H2,1-2H3,(H,23,26)(H,28,29)(H,24,25,27)/b11-3+/t14-,16-/m0/s1 INCHIAUX=UOEUSSQGCBWPIU-KXUYYEAOSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283183 SCANS=6155 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283185 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-17(25)24-18(26)10-14(21)19(27)23-16(20(28)29)9-12-11-22-15-7-5-4-6-13(12)15/h2,4-7,11,14,16,22H,1,3,8-10,21H2,(H,23,27)(H,28,29)(H,24,25,26)/t14-,16-/m0/s1 INCHIAUX=VVEGVMMMWLLOKU-HOCLYGCPSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283185 SCANS=6156 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283187 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-17(25)23-16(19(27)24-18(26)10-14(21)20(28)29)9-12-11-22-15-7-5-4-6-13(12)15/h2,4-7,11,14,16,22H,1,3,8-10,21H2,(H,23,25)(H,28,29)(H,24,26,27)/t14-,16-/m0/s1 INCHIAUX=WCKOLSCCVFBNHO-HOCLYGCPSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283187 SCANS=6157 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283189 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_202.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283189 SCANS=6158 71.450623 1239.75 86.097092 65176.289062 91.054771 28284.130859 92.547897 3135.709961 95.049828 11482.269531 107.049438 2913.530029 108.495697 1549.430054 113.033943 1537.469971 119.049438 63533.378906 121.065071 3471.780029 121.862068 1544.26001 123.044273 96745.820312 129.138885 1812.97998 132.091995 2672.159912 132.102051 60867.5 136.07579 326088.9375 144.080841 2694.639893 147.044174 46282.261719 159.076187 2476.889893 165.054688 272946.6875 182.081223 260157.890625 217.056381 1502.51001 268.263184 4714.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016283191 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_202.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283191 SCANS=6159 56.050411 28221.789062 61.011539 17209.919922 74.024597 1623.140015 74.060753 2779.530029 77.516579 1392.359985 84.044746 1824.930054 84.081367 2063.280029 85.302788 1277.150024 86.097107 2595.73999 87.026947 7060.689941 102.055496 22158.859375 104.053268 125596.640625 129.86705 1374.98999 133.03183 142652.828125 140.034042 2219.389893 150.05838 239638.75 152.101425 30825.330078 158.044739 3581.699951 165.741516 1536.079956 166.1716 1492.930054 171.860458 1479.569946 194.792496 1443.339966 213.135971 1679.76001 254.080307 1444.5 262.401947 1770.540039 262.43335 1566.76001 273.148621 1733.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016283193 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_202.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283193 SCANS=6160 56.050411 28221.789062 61.011539 17209.919922 74.024597 1623.140015 74.060753 2779.530029 77.516579 1392.359985 84.044746 1824.930054 84.081367 2063.280029 85.302788 1277.150024 86.097107 2595.73999 87.026947 7060.689941 102.055496 22158.859375 104.053268 125596.640625 129.86705 1374.98999 133.03183 142652.828125 140.034042 2219.389893 150.05838 239638.75 152.101425 30825.330078 158.044739 3581.699951 165.741516 1536.079956 166.1716 1492.930054 171.860458 1479.569946 194.792496 1443.339966 213.135971 1679.76001 254.080307 1444.5 262.401947 1770.540039 262.43335 1566.76001 273.148621 1733.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016283195 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-11(2)18(26)24-17(25)8-7-14(21)19(27)23-16(20(28)29)9-12-10-22-15-6-4-3-5-13(12)15/h3-6,10,14,16,22H,1,7-9,21H2,2H3,(H,23,27)(H,28,29)(H,24,25,26)/t14-,16-/m0/s1 INCHIAUX=HVGIBLDAKKBEJW-HOCLYGCPSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283195 SCANS=6161 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283197 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_202.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283197 SCANS=6162 56.050411 28221.789062 61.011539 17209.919922 74.024597 1623.140015 74.060753 2779.530029 77.516579 1392.359985 84.044746 1824.930054 84.081367 2063.280029 85.302788 1277.150024 86.097107 2595.73999 87.026947 7060.689941 102.055496 22158.859375 104.053268 125596.640625 129.86705 1374.98999 133.03183 142652.828125 140.034042 2219.389893 150.05838 239638.75 152.101425 30825.330078 158.044739 3581.699951 165.741516 1536.079956 166.1716 1492.930054 171.860458 1479.569946 194.792496 1443.339966 213.135971 1679.76001 254.080307 1444.5 262.401947 1770.540039 262.43335 1566.76001 273.148621 1733.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016283199 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_202.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283199 SCANS=6163 60.626579 1353.880005 62.974831 1197.180054 63.913559 1329.97998 64.794991 1155.449951 69.070633 6606.470215 69.936623 1379.619995 73.730751 1278.869995 84.045052 4375.259766 86.097061 238520.203125 87.23114 1171.780029 91.278107 1188.339966 92.233047 1519.48999 92.554619 2269.810059 112.039627 2978.98999 132.10202 252705.546875 139.320862 1542.140015 140.034409 9028.129883 158.044769 16079.55957 167.638184 1306.209961 218.089767 2119.939941 235.566589 1725.420044 256.446625 1536.619995 306.096741 1417.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016283201 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_202.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283201 SCANS=6164 71.450623 1239.75 86.097092 65176.289062 91.054771 28284.130859 92.547897 3135.709961 95.049828 11482.269531 107.049438 2913.530029 108.495697 1549.430054 113.033943 1537.469971 119.049438 63533.378906 121.065071 3471.780029 121.862068 1544.26001 123.044273 96745.820312 129.138885 1812.97998 132.091995 2672.159912 132.102051 60867.5 136.07579 326088.9375 144.080841 2694.639893 147.044174 46282.261719 159.076187 2476.889893 165.054688 272946.6875 182.081223 260157.890625 217.056381 1502.51001 268.263184 4714.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016283203 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_202.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283203 SCANS=6165 56.050411 28221.789062 61.011539 17209.919922 74.024597 1623.140015 74.060753 2779.530029 77.516579 1392.359985 84.044746 1824.930054 84.081367 2063.280029 85.302788 1277.150024 86.097107 2595.73999 87.026947 7060.689941 102.055496 22158.859375 104.053268 125596.640625 129.86705 1374.98999 133.03183 142652.828125 140.034042 2219.389893 150.05838 239638.75 152.101425 30825.330078 158.044739 3581.699951 165.741516 1536.079956 166.1716 1492.930054 171.860458 1479.569946 194.792496 1443.339966 213.135971 1679.76001 254.080307 1444.5 262.401947 1770.540039 262.43335 1566.76001 273.148621 1733.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016283205 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_202.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283205 SCANS=6166 71.450623 1239.75 86.097092 65176.289062 91.054771 28284.130859 92.547897 3135.709961 95.049828 11482.269531 107.049438 2913.530029 108.495697 1549.430054 113.033943 1537.469971 119.049438 63533.378906 121.065071 3471.780029 121.862068 1544.26001 123.044273 96745.820312 129.138885 1812.97998 132.091995 2672.159912 132.102051 60867.5 136.07579 326088.9375 144.080841 2694.639893 147.044174 46282.261719 159.076187 2476.889893 165.054688 272946.6875 182.081223 260157.890625 217.056381 1502.51001 268.263184 4714.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016283207 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_202.mzML:scan:2336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283207 SCANS=6167 51.45013 1258.050049 68.93029 1377.189941 70.154617 1413.660034 71.351807 1584.26001 77.039497 2306.199951 86.061821 1439.23999 90.622627 1422.579956 91.054787 20638.099609 93.070488 56025.351562 93.076363 2907.26001 93.15744 1584.439941 95.049873 9040.639648 95.054893 1950.079956 95.085892 1542.130005 103.054657 35121.03125 105.045227 3700.870117 119.049492 3926.98999 121.065063 841732.75 135.043701 2677.439941 135.351318 1603.969971 146.060303 15830.530273 147.044266 2290.01001 149.096161 46000.910156 163.062271 2423.610107 164.070526 342927.84375 165.054626 19447.300781 174.066071 2323.679932 192.101913 30982.949219 193.085938 94033.296875 198.185135 2772.0 208.06044 54579.378906 213.782791 1741.22998 236.091675 555796.125 254.103027 4157.819824 282.134094 10866.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016283209 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_202.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283209 SCANS=6168 56.050411 28221.789062 61.011539 17209.919922 74.024597 1623.140015 74.060753 2779.530029 77.516579 1392.359985 84.044746 1824.930054 84.081367 2063.280029 85.302788 1277.150024 86.097107 2595.73999 87.026947 7060.689941 102.055496 22158.859375 104.053268 125596.640625 129.86705 1374.98999 133.03183 142652.828125 140.034042 2219.389893 150.05838 239638.75 152.101425 30825.330078 158.044739 3581.699951 165.741516 1536.079956 166.1716 1492.930054 171.860458 1479.569946 194.792496 1443.339966 213.135971 1679.76001 254.080307 1444.5 262.401947 1770.540039 262.43335 1566.76001 273.148621 1733.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016283211 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_202.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283211 SCANS=6169 51.02393 1772.0 58.240009 1405.97998 65.227409 1484.900024 71.636658 1578.910034 77.039543 3125.830078 79.054947 7122.47998 91.054703 11421.610352 93.070511 16726.099609 95.049767 3927.810059 103.047661 3630.550049 103.054703 94622.773438 107.049461 29569.490234 120.08107 2168950.5 131.04921 62825.230469 131.059189 2757.080078 136.119125 1935.869995 148.07547 3397.060059 149.059784 57730.128906 164.920105 2858.159912 166.086288 1076798.5 205.854645 1786.030029 258.755035 2256.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016283213 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_202.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283213 SCANS=6170 64.004807 1154.26001 69.377724 1470.25 76.658318 1234.800049 89.391273 1546.430054 160.075317 11944.879883 188.068161 104432.5625 217.817139 1671.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016283215 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_202.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283215 SCANS=6171 71.450623 1239.75 86.097092 65176.289062 91.054771 28284.130859 92.547897 3135.709961 95.049828 11482.269531 107.049438 2913.530029 108.495697 1549.430054 113.033943 1537.469971 119.049438 63533.378906 121.065071 3471.780029 121.862068 1544.26001 123.044273 96745.820312 129.138885 1812.97998 132.091995 2672.159912 132.102051 60867.5 136.07579 326088.9375 144.080841 2694.639893 147.044174 46282.261719 159.076187 2476.889893 165.054688 272946.6875 182.081223 260157.890625 217.056381 1502.51001 268.263184 4714.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016283218 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-3-11(2)18(26)23-15(19(27)24-16(20(28)29)9-17(21)25)8-12-10-22-14-7-5-4-6-13(12)14/h3-7,10,15-16,22H,8-9H2,1-2H3,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/b11-3+/t15-,16-/m0/s1 INCHIAUX=ULIWZFWUXYFGDI-QBZZVYAZSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283218 SCANS=6172 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283220 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_202.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283220 SCANS=6173 52.161011 1136.630005 56.8932 1045.400024 61.667412 1117.530029 65.700058 1133.709961 70.065918 57218.769531 72.081207 1608.540039 72.165001 1040.390015 79.149597 1162.709961 79.255966 1098.75 84.081551 1415.890015 86.097008 1291.829956 90.055557 7761.870117 92.548012 1537.199951 95.338692 1300.109985 97.610191 1209.27002 112.11264 2477.419922 116.0709 240084.984375 122.027237 3734.169922 151.983505 2675.51001 160.529968 1303.569946 245.802582 1451.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016283222 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-11(2)18(26)24-16(9-12-10-22-14-6-4-3-5-13(12)14)19(27)23-15(20(28)29)7-8-17(21)25/h3-6,10,15-16,22H,1,7-9H2,2H3,(H2,21,25)(H,23,27)(H,24,26)(H,28,29)/t15-,16-/m0/s1 INCHIAUX=PRJUGWPKUHOGQL-HOTGVXAUSA-N PUBMED=AP_202.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283222 SCANS=6174 63.085899 1287.189941 63.141949 1314.640015 86.774971 1492.410034 87.331017 1484.410034 92.547989 1858.569946 105.236633 1504.599976 117.07019 4002.199951 130.065674 1750.380005 143.073135 2380.659912 144.080795 82880.398438 155.060806 1769.099976 157.076355 14152.980469 197.093796 9328.410156 210.102234 13189.629883 258.105743 143079.6875 401.179352 32882.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016283225 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=KVCJAWKJKITKFL-JSGCOSHPSA-N PUBMED=AP_202.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283225 SCANS=6175 51.985699 1807.069946 62.23637 1343.5 65.297447 1501.25 76.318314 1507.280029 78.366203 1334.680054 84.081421 12878.740234 86.097122 18377.539062 87.268013 1591.180054 91.05484 6773.629883 92.547142 3297.530029 93.070618 11809.009766 95.049553 5316.759766 98.090927 1866.420044 98.096916 21886.75 102.999481 1728.75 103.054497 9987.669922 103.12352 13688.94043 112.112534 1774.869995 119.049538 2358.840088 121.065063 537136.5 123.044327 7384.850098 124.459747 1577.160034 136.075882 19197.679688 138.091354 132430.28125 145.064636 2787.26001 147.044189 2644.600098 160.063583 2027.160034 160.076019 7856.379883 162.091995 3626.310059 165.054535 14739.179688 172.075623 14209.040039 174.091827 4867.549805 182.081284 13785.339844 184.84848 1763.959961 189.04306 2107.860107 189.102112 7925.680176 200.070755 10918.629883 201.05957 1850.949951 201.102661 2362.899902 217.097321 5210.930176 224.081787 3211.820068 284.176636 1984.069946 285.15918 2728.26001 302.185852 27051.060547 319.154022 6434.799805 319.212738 23377.130859 END IONS BEGIN IONS TITLE=CCMSLIB00016283227 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_202.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283227 SCANS=6176 51.02393 1772.0 58.240009 1405.97998 65.227409 1484.900024 71.636658 1578.910034 77.039543 3125.830078 79.054947 7122.47998 91.054703 11421.610352 93.070511 16726.099609 95.049767 3927.810059 103.047661 3630.550049 103.054703 94622.773438 107.049461 29569.490234 120.08107 2168950.5 131.04921 62825.230469 131.059189 2757.080078 136.119125 1935.869995 148.07547 3397.060059 149.059784 57730.128906 164.920105 2858.159912 166.086288 1076798.5 205.854645 1786.030029 258.755035 2256.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016283229 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_202.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283229 SCANS=6177 64.004807 1154.26001 69.377724 1470.25 76.658318 1234.800049 89.391273 1546.430054 160.075317 11944.879883 188.068161 104432.5625 217.817139 1671.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016283231 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_202.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283231 SCANS=6178 60.626579 1353.880005 62.974831 1197.180054 63.913559 1329.97998 64.794991 1155.449951 69.070633 6606.470215 69.936623 1379.619995 73.730751 1278.869995 84.045052 4375.259766 86.097061 238520.203125 87.23114 1171.780029 91.278107 1188.339966 92.233047 1519.48999 92.554619 2269.810059 112.039627 2978.98999 132.10202 252705.546875 139.320862 1542.140015 140.034409 9028.129883 158.044769 16079.55957 167.638184 1306.209961 218.089767 2119.939941 235.566589 1725.420044 256.446625 1536.619995 306.096741 1417.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016283233 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_202.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283233 SCANS=6179 71.450623 1239.75 86.097092 65176.289062 91.054771 28284.130859 92.547897 3135.709961 95.049828 11482.269531 107.049438 2913.530029 108.495697 1549.430054 113.033943 1537.469971 119.049438 63533.378906 121.065071 3471.780029 121.862068 1544.26001 123.044273 96745.820312 129.138885 1812.97998 132.091995 2672.159912 132.102051 60867.5 136.07579 326088.9375 144.080841 2694.639893 147.044174 46282.261719 159.076187 2476.889893 165.054688 272946.6875 182.081223 260157.890625 217.056381 1502.51001 268.263184 4714.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016283236 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_202.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283236 SCANS=6180 52.161011 1136.630005 56.8932 1045.400024 61.667412 1117.530029 65.700058 1133.709961 70.065918 57218.769531 72.081207 1608.540039 72.165001 1040.390015 79.149597 1162.709961 79.255966 1098.75 84.081551 1415.890015 86.097008 1291.829956 90.055557 7761.870117 92.548012 1537.199951 95.338692 1300.109985 97.610191 1209.27002 112.11264 2477.419922 116.0709 240084.984375 122.027237 3734.169922 151.983505 2675.51001 160.529968 1303.569946 245.802582 1451.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016283238 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_202.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283238 SCANS=6181 50.631199 1398.219971 77.039543 2712.830078 84.08139 16197.019531 84.244347 1535.98999 86.097183 13824.580078 91.054802 68144.867188 95.049713 30298.699219 103.054802 5893.209961 107.04937 3228.120117 109.065277 2779.899902 118.065331 6452.149902 119.0494 152349.15625 121.065132 6764.25 123.04425 224855.40625 130.086395 5428.669922 136.07576 758558.9375 137.05925 2445.709961 141.053833 2174.139893 142.085785 2108.26001 147.044083 127536.039062 147.112793 5132.850098 154.315826 1744.400024 156.619492 1785.540039 158.024933 1811.339966 160.076447 2565.159912 162.090424 1890.310059 165.054688 664274.25 172.075851 9463.419922 173.139908 3075.179932 176.036819 3686.98999 182.081207 619914.9375 189.101868 3825.02002 200.070435 6927.52002 204.031052 3910.77002 217.097137 4559.950195 272.637482 2048.699951 289.12088 9280.30957 299.105652 3757.070068 317.115295 30199.330078 346.175232 10334.049805 363.202454 13573.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016283240 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_202.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283240 SCANS=6182 52.161011 1136.630005 56.8932 1045.400024 61.667412 1117.530029 65.700058 1133.709961 70.065918 57218.769531 72.081207 1608.540039 72.165001 1040.390015 79.149597 1162.709961 79.255966 1098.75 84.081551 1415.890015 86.097008 1291.829956 90.055557 7761.870117 92.548012 1537.199951 95.338692 1300.109985 97.610191 1209.27002 112.11264 2477.419922 116.0709 240084.984375 122.027237 3734.169922 151.983505 2675.51001 160.529968 1303.569946 245.802582 1451.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016283242 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_202.mzML:scan:2336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283242 SCANS=6183 51.45013 1258.050049 68.93029 1377.189941 70.154617 1413.660034 71.351807 1584.26001 77.039497 2306.199951 86.061821 1439.23999 90.622627 1422.579956 91.054787 20638.099609 93.070488 56025.351562 93.076363 2907.26001 93.15744 1584.439941 95.049873 9040.639648 95.054893 1950.079956 95.085892 1542.130005 103.054657 35121.03125 105.045227 3700.870117 119.049492 3926.98999 121.065063 841732.75 135.043701 2677.439941 135.351318 1603.969971 146.060303 15830.530273 147.044266 2290.01001 149.096161 46000.910156 163.062271 2423.610107 164.070526 342927.84375 165.054626 19447.300781 174.066071 2323.679932 192.101913 30982.949219 193.085938 94033.296875 198.185135 2772.0 208.06044 54579.378906 213.782791 1741.22998 236.091675 555796.125 254.103027 4157.819824 282.134094 10866.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016283245 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_202.mzML:scan:222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283245 SCANS=6184 56.050411 28221.789062 61.011539 17209.919922 74.024597 1623.140015 74.060753 2779.530029 77.516579 1392.359985 84.044746 1824.930054 84.081367 2063.280029 85.302788 1277.150024 86.097107 2595.73999 87.026947 7060.689941 102.055496 22158.859375 104.053268 125596.640625 129.86705 1374.98999 133.03183 142652.828125 140.034042 2219.389893 150.05838 239638.75 152.101425 30825.330078 158.044739 3581.699951 165.741516 1536.079956 166.1716 1492.930054 171.860458 1479.569946 194.792496 1443.339966 213.135971 1679.76001 254.080307 1444.5 262.401947 1770.540039 262.43335 1566.76001 273.148621 1733.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016283246 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_202.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283246 SCANS=6185 60.626579 1353.880005 62.974831 1197.180054 63.913559 1329.97998 64.794991 1155.449951 69.070633 6606.470215 69.936623 1379.619995 73.730751 1278.869995 84.045052 4375.259766 86.097061 238520.203125 87.23114 1171.780029 91.278107 1188.339966 92.233047 1519.48999 92.554619 2269.810059 112.039627 2978.98999 132.10202 252705.546875 139.320862 1542.140015 140.034409 9028.129883 158.044769 16079.55957 167.638184 1306.209961 218.089767 2119.939941 235.566589 1725.420044 256.446625 1536.619995 306.096741 1417.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016283248 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_206.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283248 SCANS=6186 54.93401 1478.22998 55.62291 1174.920044 56.203121 1073.939941 75.068024 1379.790039 84.081573 5337.049805 85.076843 1234.800049 91.054848 36028.851562 95.049721 15030.759766 95.060944 1738.790039 98.956207 2358.689941 103.054657 3307.570068 107.04982 2117.939941 109.064781 1987.099976 116.966507 12625.790039 117.057533 1424.880005 118.06543 2810.610107 119.049477 75127.117188 121.065086 2467.01001 123.044327 121978.953125 136.075806 361666.03125 137.060013 1740.849976 137.989273 3864.77002 139.982071 2983.580078 141.99794 4252.509766 144.065475 5241.830078 147.044098 53409.898438 153.998108 4627.509766 161.071381 1722.609985 165.054703 283115.0 169.992538 2010.310059 172.008362 147614.5625 173.98764 6087.540039 182.081253 212390.171875 186.995453 5136.910156 200.003372 152255.90625 213.916016 1447.300049 217.417831 1458.790039 223.019135 3750.280029 227.050354 4245.649902 237.123444 14550.549805 255.044952 6673.939941 255.132767 5422.569824 255.254028 2487.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016283250 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283250 SCANS=6187 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283253 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_206.mzML:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283253 SCANS=6188 53.48431 1028.439941 67.030434 1306.619995 70.065979 119985.992188 72.081413 2923.179932 74.024384 1769.160034 74.883263 1312.170044 80.390266 1214.969971 84.081306 1761.829956 86.097054 3070.52002 88.275978 1167.98999 90.055519 6659.27002 98.096786 1514.839966 99.231987 1333.819946 112.112793 3470.600098 116.070999 534020.6875 118.086777 1362.359985 122.027313 3094.469971 130.065399 3739.219971 136.575134 1373.920044 144.080795 1724.800049 151.98259 1808.140015 172.042297 1716.97998 204.01767 1671.369995 232.027756 3033.379883 273.160736 2282.0 274.760315 1417.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016283255 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283255 SCANS=6189 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283257 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_206.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283257 SCANS=6190 53.959721 1184.040039 57.982979 1225.349976 69.070633 9312.55957 84.045059 6657.97998 84.081741 1899.530029 86.097099 321773.0625 112.039711 4150.720215 118.260857 1447.569946 132.102051 344471.53125 137.416382 1433.349976 140.034348 13924.69043 155.401627 1354.630005 158.0448 24179.539062 160.129425 1492.150024 218.092407 2315.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283259 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283259 SCANS=6191 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283261 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_206.mzML:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283261 SCANS=6192 53.48431 1028.439941 67.030434 1306.619995 70.065979 119985.992188 72.081413 2923.179932 74.024384 1769.160034 74.883263 1312.170044 80.390266 1214.969971 84.081306 1761.829956 86.097054 3070.52002 88.275978 1167.98999 90.055519 6659.27002 98.096786 1514.839966 99.231987 1333.819946 112.112793 3470.600098 116.070999 534020.6875 118.086777 1362.359985 122.027313 3094.469971 130.065399 3739.219971 136.575134 1373.920044 144.080795 1724.800049 151.98259 1808.140015 172.042297 1716.97998 204.01767 1671.369995 232.027756 3033.379883 273.160736 2282.0 274.760315 1417.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016283263 PEPMASS=545.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-phenylalanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(36)34-29(26-28-23-20-19-21-24-28)32(37)35-31(33(38)39)27(3)5-2/h19-21,23-24,27,29,31H,4-18,22,25-26H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)/t27-,29-,31-/m0/s1 INCHIAUX=QBRLBRIAHJQUOC-JLHXZSQLSA-N PUBMED=AP_206.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283263 SCANS=6193 53.738838 1514.670044 64.669502 1639.079956 80.877243 1758.130005 92.546944 4679.580078 95.086502 2037.800049 107.086304 2076.439941 112.076187 3603.899902 129.102386 15529.009766 133.100967 1886.349976 135.117172 2250.600098 144.080505 2565.02002 147.117065 3502.580078 163.148392 3422.780029 175.145966 3890.98999 177.127319 2977.76001 179.08252 1850.76001 189.164001 4932.75 196.106766 2710.0 211.144379 3447.379883 227.178864 1850.949951 310.13855 2204.620117 387.921326 1972.119995 455.399353 3326.02002 481.379303 28841.599609 499.387482 3530.800049 545.437012 4393.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016283265 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283265 SCANS=6194 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283267 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_206.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283267 SCANS=6195 53.23111 1148.800049 69.070686 6765.009766 71.04995 15881.259766 74.780632 1212.910034 76.360703 1251.060059 82.065727 2065.919922 84.08123 1838.5 86.096962 4574.709961 87.465721 1345.530029 90.055473 5510.669922 90.977303 2273.560059 98.060654 7213.810059 99.044579 177139.96875 102.055077 4454.100098 108.581421 1268.0 110.060387 16989.699219 112.076103 19930.650391 129.102386 92952.789062 130.086548 2056.659912 144.080551 3102.560059 158.117462 4344.029785 166.122665 5563.410156 175.144073 12655.870117 176.071259 1949.410034 177.838593 1714.329956 181.133545 14096.44043 199.080017 1385.819946 208.954147 2592.129883 209.128418 182819.234375 227.138916 112917.84375 228.158524 2172.850098 255.170837 11656.150391 258.167114 1458.920044 273.123352 2794.669922 273.182465 1922.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016283269 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_206.mzML:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283269 SCANS=6196 54.485298 1216.97998 62.326462 1494.219971 71.049797 1863.170044 91.86071 1367.900024 95.060768 2952.820068 98.060547 1705.579956 99.044563 13565.049805 116.05014 2853.120117 116.070976 5535.839844 118.065102 2965.060059 134.059586 3503.219971 144.04454 51484.378906 151.096527 2188.399902 162.055496 8473.929688 162.091827 1883.290039 166.122665 2864.47998 183.149231 2339.830078 188.034271 240517.625 216.065491 176960.046875 220.366425 1551.369995 234.076096 44109.339844 238.2173 3457.97998 298.05545 1624.609985 349.24588 122488.65625 349.282959 13201.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016283271 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=ZLFGPDUQVVLHRX-WCABBAIRSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283271 SCANS=6197 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283273 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_206.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283273 SCANS=6198 53.23111 1148.800049 69.070686 6765.009766 71.04995 15881.259766 74.780632 1212.910034 76.360703 1251.060059 82.065727 2065.919922 84.08123 1838.5 86.096962 4574.709961 87.465721 1345.530029 90.055473 5510.669922 90.977303 2273.560059 98.060654 7213.810059 99.044579 177139.96875 102.055077 4454.100098 108.581421 1268.0 110.060387 16989.699219 112.076103 19930.650391 129.102386 92952.789062 130.086548 2056.659912 144.080551 3102.560059 158.117462 4344.029785 166.122665 5563.410156 175.144073 12655.870117 176.071259 1949.410034 177.838593 1714.329956 181.133545 14096.44043 199.080017 1385.819946 208.954147 2592.129883 209.128418 182819.234375 227.138916 112917.84375 228.158524 2172.850098 255.170837 11656.150391 258.167114 1458.920044 273.123352 2794.669922 273.182465 1922.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016283276 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283276 SCANS=6199 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283278 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283278 SCANS=6200 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283280 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_206.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283280 SCANS=6201 57.183941 1693.150024 66.517723 1841.310059 77.039581 5533.580078 79.054863 13464.240234 91.054649 20199.589844 92.546883 4829.990234 93.07045 26988.890625 94.376389 2214.52002 95.049683 7393.799805 103.054718 162513.734375 105.045319 2503.110107 107.049591 51557.511719 118.065407 2649.5 119.073662 2131.429932 120.081093 3436659.0 121.065071 2587.379883 131.049286 98169.09375 148.076035 2123.02002 149.05986 91693.09375 164.920624 3903.47998 166.086319 1768312.75 167.070038 2983.330078 224.545853 2222.600098 251.899734 2560.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016283283 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_206.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283283 SCANS=6202 83.62529 1567.5 84.60836 1388.48999 160.075684 4864.419922 188.068268 153042.3125 241.986145 1553.439941 251.498474 1617.660034 312.450562 1618.089966 320.110809 1562.72998 348.440735 1554.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016283285 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_206.mzML:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283285 SCANS=6203 53.48431 1028.439941 67.030434 1306.619995 70.065979 119985.992188 72.081413 2923.179932 74.024384 1769.160034 74.883263 1312.170044 80.390266 1214.969971 84.081306 1761.829956 86.097054 3070.52002 88.275978 1167.98999 90.055519 6659.27002 98.096786 1514.839966 99.231987 1333.819946 112.112793 3470.600098 116.070999 534020.6875 118.086777 1362.359985 122.027313 3094.469971 130.065399 3739.219971 136.575134 1373.920044 144.080795 1724.800049 151.98259 1808.140015 172.042297 1716.97998 204.01767 1671.369995 232.027756 3033.379883 273.160736 2282.0 274.760315 1417.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016283287 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-11-15(22)20-16(13(2)21)17(23)19-14(12-26)18(24)25/h13-14,16,21,26H,3-12H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14+,16+/m1/s1 INCHIAUX=PMLVNRTYBHMMAW-YCPHGPKFSA-N PUBMED=AP_206.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283287 SCANS=6204 61.369732 1351.23999 65.143982 2070.97998 71.936623 1544.339966 72.081573 4289.680176 84.081253 6627.029785 93.461052 1402.359985 93.901482 1314.880005 103.781418 1448.310059 111.383926 1577.0 112.11235 6259.259766 140.055695 1669.119995 146.035156 2627.649902 149.023331 30481.919922 160.076584 1895.150024 167.033508 2464.860107 175.061386 4466.790039 175.098419 1833.619995 203.092606 65311.460938 203.111649 3319.429932 224.814133 1566.48999 320.150513 37037.289062 391.223114 37254.648438 414.220551 1807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283289 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_206.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283289 SCANS=6205 50.386391 1358.97998 50.550079 994.450012 60.056419 3046.01001 70.06604 7442.25 72.081734 10499.049805 73.374321 1160.170044 74.024406 2480.699951 77.622276 1271.430054 77.626617 1316.939941 84.081413 8508.089844 92.033813 1276.150024 92.553818 2571.419922 95.060966 3063.300049 98.097008 6800.740234 102.055237 9966.879883 108.727539 1604.569946 110.09687 3232.72998 114.05526 4432.620117 114.085213 1245.650024 114.102661 4798.439941 116.070938 15736.5 127.123009 1690.98999 130.08638 12485.179688 131.129181 6910.200195 134.042099 1644.280029 142.086288 38358.359375 144.081406 1848.98999 144.101868 18081.699219 149.079361 1530.449951 153.103104 1682.280029 160.075714 1749.47998 180.433899 1451.030029 187.143967 52862.179688 199.143799 3594.330078 209.868484 1413.030029 213.125854 1290.609985 213.160599 1736.829956 223.067123 2967.790039 237.581848 4114.540039 256.165222 2879.26001 302.20697 33472.039062 302.241425 2119.889893 302.643494 4040.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016283291 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_206.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283291 SCANS=6206 53.23111 1148.800049 69.070686 6765.009766 71.04995 15881.259766 74.780632 1212.910034 76.360703 1251.060059 82.065727 2065.919922 84.08123 1838.5 86.096962 4574.709961 87.465721 1345.530029 90.055473 5510.669922 90.977303 2273.560059 98.060654 7213.810059 99.044579 177139.96875 102.055077 4454.100098 108.581421 1268.0 110.060387 16989.699219 112.076103 19930.650391 129.102386 92952.789062 130.086548 2056.659912 144.080551 3102.560059 158.117462 4344.029785 166.122665 5563.410156 175.144073 12655.870117 176.071259 1949.410034 177.838593 1714.329956 181.133545 14096.44043 199.080017 1385.819946 208.954147 2592.129883 209.128418 182819.234375 227.138916 112917.84375 228.158524 2172.850098 255.170837 11656.150391 258.167114 1458.920044 273.123352 2794.669922 273.182465 1922.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016283294 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_206.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283294 SCANS=6207 60.49453 1403.119995 72.657852 1228.569946 73.429993 1233.400024 73.591179 1138.839966 81.059357 1359.640015 90.977226 6253.740234 100.273422 1337.079956 106.529083 1586.98999 121.065033 2016.790039 127.07592 1427.560059 141.473251 1242.640015 157.983337 1514.699951 158.96431 4644.290039 195.092422 1730.890015 223.384933 1275.869995 225.743469 1803.829956 235.767029 1475.130005 277.152313 128374.992188 295.162903 113566.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016283296 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-15-12-11-13-17(22)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=UGGLJOOTHZVUQT-AOIWGVFYSA-N PUBMED=AP_206.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283296 SCANS=6208 50.989601 1426.48999 54.43602 1313.890015 66.830399 1405.119995 67.055168 1528.47998 74.024803 1890.589966 83.498032 1624.77002 98.060539 2570.080078 102.055687 8228.200195 113.071114 3699.25 119.086029 13358.450195 120.089546 8787.280273 121.065277 2158.709961 127.112061 3713.830078 127.823738 1666.369995 130.086349 5253.240234 144.081055 5062.490234 144.100891 1567.719971 145.083969 2826.209961 155.118332 9805.480469 184.1698 8018.160156 193.796295 1493.089966 198.123703 51567.710938 204.300751 1383.949951 217.939896 1629.400024 224.574753 2059.709961 227.139084 2965.530029 244.165253 12175.530273 281.222137 2019.530029 287.151062 1847.51001 290.207153 6203.600098 298.030243 2001.72998 324.228088 31479.699219 339.246307 1649.47998 349.710693 1963.930054 370.269836 7246.640137 416.361847 9802.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016283298 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283298 SCANS=6209 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283300 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283300 SCANS=6210 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283302 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283302 SCANS=6211 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283304 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-15(23)11-10-13(19)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,21,24)(H,25,26)(H,20,22,23)/t13-,16-/m0/s1 INCHIAUX=TVNZNEMSAKHMRO-BBRMVZONSA-N PUBMED=AP_206.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283304 SCANS=6212 55.055141 1519.650024 55.258511 1189.530029 66.031326 1256.780029 74.446358 1270.319946 75.276421 1344.380005 89.617897 1440.329956 98.060547 2338.139893 102.055489 4309.160156 110.73188 1301.910034 112.118141 1466.569946 113.071136 4897.350098 114.329491 1485.900024 130.086609 2793.080078 140.106995 5808.029785 155.117889 5987.990234 198.123871 47333.488281 227.139343 1833.160034 237.159241 1838.890015 241.393951 1495.869995 244.166412 3218.040039 246.052094 1441.52002 280.165405 28420.519531 281.834045 1671.569946 326.207825 10793.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016283306 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_206.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283306 SCANS=6213 54.93401 1478.22998 55.62291 1174.920044 56.203121 1073.939941 75.068024 1379.790039 84.081573 5337.049805 85.076843 1234.800049 91.054848 36028.851562 95.049721 15030.759766 95.060944 1738.790039 98.956207 2358.689941 103.054657 3307.570068 107.04982 2117.939941 109.064781 1987.099976 116.966507 12625.790039 117.057533 1424.880005 118.06543 2810.610107 119.049477 75127.117188 121.065086 2467.01001 123.044327 121978.953125 136.075806 361666.03125 137.060013 1740.849976 137.989273 3864.77002 139.982071 2983.580078 141.99794 4252.509766 144.065475 5241.830078 147.044098 53409.898438 153.998108 4627.509766 161.071381 1722.609985 165.054703 283115.0 169.992538 2010.310059 172.008362 147614.5625 173.98764 6087.540039 182.081253 212390.171875 186.995453 5136.910156 200.003372 152255.90625 213.916016 1447.300049 217.417831 1458.790039 223.019135 3750.280029 227.050354 4245.649902 237.123444 14550.549805 255.044952 6673.939941 255.132767 5422.569824 255.254028 2487.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016283309 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-methionine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-14(11-12-26-2)17(23)20-15(13-21)18(24)25/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m1/s1 INCHIAUX=XPHJIYGLOBUEFG-CABCVRRESA-N PUBMED=AP_206.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283309 SCANS=6214 61.369732 1351.23999 65.143982 2070.97998 71.936623 1544.339966 72.081573 4289.680176 84.081253 6627.029785 93.461052 1402.359985 93.901482 1314.880005 103.781418 1448.310059 111.383926 1577.0 112.11235 6259.259766 140.055695 1669.119995 146.035156 2627.649902 149.023331 30481.919922 160.076584 1895.150024 167.033508 2464.860107 175.061386 4466.790039 175.098419 1833.619995 203.092606 65311.460938 203.111649 3319.429932 224.814133 1566.48999 320.150513 37037.289062 391.223114 37254.648438 414.220551 1807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283311 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-aspartate_L-valine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H34N2O6/c1-4-5-6-7-8-9-10-11-12-16(23)21-15(13-17(24)25)19(26)22-18(14(2)3)20(27)28/h4,14-15,18H,1,5-13H2,2-3H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/p-1/t15-,18-/m0/s1 INCHIAUX=DDZDLIVDMPPQFM-YJBOKZPZSA-M PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283311 SCANS=6215 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283314 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_206.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283314 SCANS=6216 59.552479 1223.069946 63.321091 1212.849976 70.998131 1189.790039 72.909927 1391.859985 83.863937 1546.109985 84.081306 2409.25 86.097107 2082.72998 91.054779 8983.379883 95.049507 4150.680176 99.044594 6616.890137 103.246193 1477.969971 112.112694 2101.060059 119.049377 23818.339844 120.011864 2793.719971 120.99572 4740.919922 123.044312 34270.820312 124.075653 3940.379883 136.07579 96247.40625 147.044144 16342.44043 147.567795 1551.060059 151.984222 2867.189941 158.044464 1604.089966 165.054703 93382.117188 182.081161 80807.40625 184.393402 1432.550049 200.03801 6342.870117 210.043839 1815.030029 218.047836 8932.639648 238.038895 2428.120117 241.03157 1939.650024 256.049225 5944.930176 266.035522 1650.920044 321.057159 1698.48999 334.198761 1677.920044 344.277924 1811.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016283315 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_206.mzML:scan:2283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283315 SCANS=6217 50.122742 1621.72998 50.820499 1265.300049 51.9342 1347.719971 53.235031 1276.47998 55.446289 1448.939941 71.086433 1639.660034 88.11274 2995.969971 89.060226 3361.570068 92.546997 1768.900024 98.060501 2321.570068 99.081284 1614.880005 102.055428 3328.820068 104.417191 1622.22998 113.07135 10362.150391 115.460838 1444.680054 130.086548 4437.609863 133.086136 4127.939941 143.010712 1967.890015 155.118042 15031.259766 156.138367 19646.939453 172.075363 4870.839844 177.113297 2390.399902 177.404572 1885.209961 189.102112 17276.220703 198.123703 96248.59375 199.108322 3659.600098 199.127335 1681.449951 200.070053 4440.540039 217.097076 1745.150024 227.138962 3897.370117 244.16571 10960.919922 273.158752 3672.73999 277.549194 1959.150024 287.175446 5225.919922 290.207916 1800.380005 296.197083 13474.80957 342.2388 13933.150391 364.747223 1642.939941 388.259674 4418.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016283317 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_206.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283317 SCANS=6218 50.386391 1358.97998 50.550079 994.450012 60.056419 3046.01001 70.06604 7442.25 72.081734 10499.049805 73.374321 1160.170044 74.024406 2480.699951 77.622276 1271.430054 77.626617 1316.939941 84.081413 8508.089844 92.033813 1276.150024 92.553818 2571.419922 95.060966 3063.300049 98.097008 6800.740234 102.055237 9966.879883 108.727539 1604.569946 110.09687 3232.72998 114.05526 4432.620117 114.085213 1245.650024 114.102661 4798.439941 116.070938 15736.5 127.123009 1690.98999 130.08638 12485.179688 131.129181 6910.200195 134.042099 1644.280029 142.086288 38358.359375 144.081406 1848.98999 144.101868 18081.699219 149.079361 1530.449951 153.103104 1682.280029 160.075714 1749.47998 180.433899 1451.030029 187.143967 52862.179688 199.143799 3594.330078 209.868484 1413.030029 213.125854 1290.609985 213.160599 1736.829956 223.067123 2967.790039 237.581848 4114.540039 256.165222 2879.26001 302.20697 33472.039062 302.241425 2119.889893 302.643494 4040.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016283319 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_206.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283319 SCANS=6219 50.36953 1010.049988 51.759472 1230.969971 54.439129 1044.660034 56.19442 1151.47998 56.39658 1141.939941 56.902 1343.569946 61.77906 1368.51001 62.66663 1293.319946 73.798737 1312.01001 75.930656 1416.369995 83.021698 1673.339966 86.097137 26773.080078 89.584373 1486.310059 91.054932 8865.849609 95.049843 4995.169922 107.049683 1701.030029 116.965973 1761.72998 119.049492 22116.119141 121.065308 1514.050049 123.044273 33914.5 127.788696 1437.300049 129.139099 1956.459961 132.102051 27507.179688 136.075836 136458.734375 144.013611 6406.149902 144.997681 3951.040039 147.044174 19815.289062 165.054718 132626.796875 182.081268 138147.90625 203.489609 1484.959961 212.077835 1888.47998 214.091492 3057.949951 240.232849 3748.719971 261.545166 1930.290039 268.262878 2510.540039 313.321869 1617.969971 327.476807 1473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283322 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_206.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283322 SCANS=6220 57.183941 1693.150024 66.517723 1841.310059 77.039581 5533.580078 79.054863 13464.240234 91.054649 20199.589844 92.546883 4829.990234 93.07045 26988.890625 94.376389 2214.52002 95.049683 7393.799805 103.054718 162513.734375 105.045319 2503.110107 107.049591 51557.511719 118.065407 2649.5 119.073662 2131.429932 120.081093 3436659.0 121.065071 2587.379883 131.049286 98169.09375 148.076035 2123.02002 149.05986 91693.09375 164.920624 3903.47998 166.086319 1768312.75 167.070038 2983.330078 224.545853 2222.600098 251.899734 2560.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016283323 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_206.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283323 SCANS=6221 83.62529 1567.5 84.60836 1388.48999 160.075684 4864.419922 188.068268 153042.3125 241.986145 1553.439941 251.498474 1617.660034 312.450562 1618.089966 320.110809 1562.72998 348.440735 1554.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016283326 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_206.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283326 SCANS=6222 53.23111 1148.800049 69.070686 6765.009766 71.04995 15881.259766 74.780632 1212.910034 76.360703 1251.060059 82.065727 2065.919922 84.08123 1838.5 86.096962 4574.709961 87.465721 1345.530029 90.055473 5510.669922 90.977303 2273.560059 98.060654 7213.810059 99.044579 177139.96875 102.055077 4454.100098 108.581421 1268.0 110.060387 16989.699219 112.076103 19930.650391 129.102386 92952.789062 130.086548 2056.659912 144.080551 3102.560059 158.117462 4344.029785 166.122665 5563.410156 175.144073 12655.870117 176.071259 1949.410034 177.838593 1714.329956 181.133545 14096.44043 199.080017 1385.819946 208.954147 2592.129883 209.128418 182819.234375 227.138916 112917.84375 228.158524 2172.850098 255.170837 11656.150391 258.167114 1458.920044 273.123352 2794.669922 273.182465 1922.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016283328 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_206.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283328 SCANS=6223 60.49453 1403.119995 72.657852 1228.569946 73.429993 1233.400024 73.591179 1138.839966 81.059357 1359.640015 90.977226 6253.740234 100.273422 1337.079956 106.529083 1586.98999 121.065033 2016.790039 127.07592 1427.560059 141.473251 1242.640015 157.983337 1514.699951 158.96431 4644.290039 195.092422 1730.890015 223.384933 1275.869995 225.743469 1803.829956 235.767029 1475.130005 277.152313 128374.992188 295.162903 113566.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016283330 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_206.mzML:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283330 SCANS=6224 60.933849 971.330017 61.351891 1079.900024 62.151379 1129.910034 62.50211 1275.079956 65.330711 1093.119995 65.762604 1062.26001 67.282921 1081.079956 69.29557 1141.119995 70.065964 70517.273438 72.081787 1491.310059 86.060654 2835.719971 90.055527 3460.050049 92.554802 1169.410034 96.04528 2985.72998 98.097076 14070.69043 100.416153 1269.069946 113.071327 56799.980469 114.055351 41395.960938 115.087128 1772.73999 139.050385 12674.610352 141.065765 8798.209961 141.102386 5078.0 142.086334 217494.765625 159.076736 1836.459961 184.097961 2049.179932 185.055374 2521.350098 185.091949 12901.150391 187.108093 6931.879883 191.760239 1319.75 192.364777 1731.699951 202.082108 3367.709961 202.633606 1451.439941 213.085297 3049.77002 224.926453 1293.910034 231.097473 21224.480469 262.145233 1328.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016283333 PEPMASS=325.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_206.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283333 SCANS=6225 52.58617 1158.01001 59.42976 1198.170044 61.65567 1116.030029 83.142509 1341.5 101.952843 1411.790039 114.101677 1582.680054 130.065247 5643.839844 140.40654 1426.23999 144.081375 6009.310059 154.065109 3460.919922 158.060104 42753.859375 158.096436 1436.199951 170.060181 5194.629883 172.075638 44700.71875 174.055054 14604.94043 186.091629 3940.870117 200.070633 64626.941406 200.107285 5167.700195 218.081406 4080.98999 228.102188 2645.060059 239.023895 1520.709961 244.059631 1715.640015 246.113388 3175.149902 262.07193 8158.089844 272.091675 4689.379883 279.109985 1932.339966 290.100739 2040.859985 308.112305 9574.19043 310.060028 1741.170044 325.117706 3278.22998 348.58783 1953.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016283336 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283336 SCANS=6226 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283338 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283338 SCANS=6227 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283340 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_206.mzML:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283340 SCANS=6228 60.933849 971.330017 61.351891 1079.900024 62.151379 1129.910034 62.50211 1275.079956 65.330711 1093.119995 65.762604 1062.26001 67.282921 1081.079956 69.29557 1141.119995 70.065964 70517.273438 72.081787 1491.310059 86.060654 2835.719971 90.055527 3460.050049 92.554802 1169.410034 96.04528 2985.72998 98.097076 14070.69043 100.416153 1269.069946 113.071327 56799.980469 114.055351 41395.960938 115.087128 1772.73999 139.050385 12674.610352 141.065765 8798.209961 141.102386 5078.0 142.086334 217494.765625 159.076736 1836.459961 184.097961 2049.179932 185.055374 2521.350098 185.091949 12901.150391 187.108093 6931.879883 191.760239 1319.75 192.364777 1731.699951 202.082108 3367.709961 202.633606 1451.439941 213.085297 3049.77002 224.926453 1293.910034 231.097473 21224.480469 262.145233 1328.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016283342 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283342 SCANS=6229 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283345 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=ZLFGPDUQVVLHRX-QXEWZRGKSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283345 SCANS=6230 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283347 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283347 SCANS=6231 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283350 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283350 SCANS=6232 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283352 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=HAJPXGRMBKMAOZ-IPILIZDMSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283352 SCANS=6233 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283354 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-cysteine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-11-15(22)19-14(12-26)17(23)20-16(13(2)21)18(24)25/h13-14,16,21,26H,3-12H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14+,16+/m1/s1 INCHIAUX=OCKGZIYGGOTEEU-YCPHGPKFSA-N PUBMED=AP_206.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283354 SCANS=6234 61.369732 1351.23999 65.143982 2070.97998 71.936623 1544.339966 72.081573 4289.680176 84.081253 6627.029785 93.461052 1402.359985 93.901482 1314.880005 103.781418 1448.310059 111.383926 1577.0 112.11235 6259.259766 140.055695 1669.119995 146.035156 2627.649902 149.023331 30481.919922 160.076584 1895.150024 167.033508 2464.860107 175.061386 4466.790039 175.098419 1833.619995 203.092606 65311.460938 203.111649 3319.429932 224.814133 1566.48999 320.150513 37037.289062 391.223114 37254.648438 414.220551 1807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283356 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_206.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283356 SCANS=6235 50.888611 1494.140015 62.58675 1504.140015 63.506199 1220.790039 71.086357 13323.019531 80.030403 1404.540039 89.593132 1685.72998 90.29438 1475.98999 91.054741 11392.530273 93.070511 28072.640625 95.04969 6260.009766 99.081062 12887.070312 103.05481 16623.320312 110.155083 1573.890015 116.10759 3685.280029 121.065117 465302.34375 138.091431 49874.53125 142.12294 1476.310059 149.096237 22771.560547 165.054657 3100.51001 182.081085 8491.509766 193.086121 101108.851562 210.112579 99657.539062 222.265213 2016.25 236.164658 21426.539062 252.940979 1601.349976 264.195923 53083.03125 280.15448 43104.160156 308.185638 309629.75 325.244263 2505.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016283358 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283358 SCANS=6236 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283360 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283360 SCANS=6237 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283362 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283362 SCANS=6238 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283365 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_206.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283365 SCANS=6239 50.36953 1010.049988 51.759472 1230.969971 54.439129 1044.660034 56.19442 1151.47998 56.39658 1141.939941 56.902 1343.569946 61.77906 1368.51001 62.66663 1293.319946 73.798737 1312.01001 75.930656 1416.369995 83.021698 1673.339966 86.097137 26773.080078 89.584373 1486.310059 91.054932 8865.849609 95.049843 4995.169922 107.049683 1701.030029 116.965973 1761.72998 119.049492 22116.119141 121.065308 1514.050049 123.044273 33914.5 127.788696 1437.300049 129.139099 1956.459961 132.102051 27507.179688 136.075836 136458.734375 144.013611 6406.149902 144.997681 3951.040039 147.044174 19815.289062 165.054718 132626.796875 182.081268 138147.90625 203.489609 1484.959961 212.077835 1888.47998 214.091492 3057.949951 240.232849 3748.719971 261.545166 1930.290039 268.262878 2510.540039 313.321869 1617.969971 327.476807 1473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283367 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_206.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283367 SCANS=6240 53.209358 1506.209961 54.12125 1375.339966 73.773643 1743.969971 77.039597 1921.98999 78.473557 1483.099976 84.081551 10038.700195 86.097076 11857.120117 90.238297 1708.069946 91.05484 52283.539062 91.42804 1664.089966 92.553078 2602.689941 95.049713 19338.849609 103.055023 2200.469971 107.049713 4088.090088 109.064827 1975.209961 118.065567 3459.610107 119.049469 104015.226562 121.065002 4853.379883 123.044319 177046.609375 130.086365 3613.080078 132.101913 2141.01001 136.000397 1734.099976 136.075806 555631.5 137.060165 2091.639893 147.044174 83919.171875 147.112381 3617.100098 158.026962 2160.340088 160.075989 4542.129883 165.054718 492138.34375 172.075241 9780.030273 173.140182 3020.780029 175.052185 2600.790039 182.081253 510979.0625 188.036819 2714.419922 189.102539 3041.879883 200.070282 4899.470215 204.03244 4909.040039 217.097198 3070.639893 232.026718 3545.219971 245.56691 1845.640015 247.045593 2908.5 289.122192 9416.089844 299.104462 4582.959961 317.116089 25469.699219 346.174591 7900.459961 363.204376 11040.990234 370.159119 2191.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016283369 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_206.mzML:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283369 SCANS=6241 60.933849 971.330017 61.351891 1079.900024 62.151379 1129.910034 62.50211 1275.079956 65.330711 1093.119995 65.762604 1062.26001 67.282921 1081.079956 69.29557 1141.119995 70.065964 70517.273438 72.081787 1491.310059 86.060654 2835.719971 90.055527 3460.050049 92.554802 1169.410034 96.04528 2985.72998 98.097076 14070.69043 100.416153 1269.069946 113.071327 56799.980469 114.055351 41395.960938 115.087128 1772.73999 139.050385 12674.610352 141.065765 8798.209961 141.102386 5078.0 142.086334 217494.765625 159.076736 1836.459961 184.097961 2049.179932 185.055374 2521.350098 185.091949 12901.150391 187.108093 6931.879883 191.760239 1319.75 192.364777 1731.699951 202.082108 3367.709961 202.633606 1451.439941 213.085297 3049.77002 224.926453 1293.910034 231.097473 21224.480469 262.145233 1328.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016283371 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283371 SCANS=6242 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283374 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_206.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283374 SCANS=6243 50.386391 1358.97998 50.550079 994.450012 60.056419 3046.01001 70.06604 7442.25 72.081734 10499.049805 73.374321 1160.170044 74.024406 2480.699951 77.622276 1271.430054 77.626617 1316.939941 84.081413 8508.089844 92.033813 1276.150024 92.553818 2571.419922 95.060966 3063.300049 98.097008 6800.740234 102.055237 9966.879883 108.727539 1604.569946 110.09687 3232.72998 114.05526 4432.620117 114.085213 1245.650024 114.102661 4798.439941 116.070938 15736.5 127.123009 1690.98999 130.08638 12485.179688 131.129181 6910.200195 134.042099 1644.280029 142.086288 38358.359375 144.081406 1848.98999 144.101868 18081.699219 149.079361 1530.449951 153.103104 1682.280029 160.075714 1749.47998 180.433899 1451.030029 187.143967 52862.179688 199.143799 3594.330078 209.868484 1413.030029 213.125854 1290.609985 213.160599 1736.829956 223.067123 2967.790039 237.581848 4114.540039 256.165222 2879.26001 302.20697 33472.039062 302.241425 2119.889893 302.643494 4040.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016283376 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-8(3)16/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KPGBFTSLWDTNOM-ABRBJEARSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283376 SCANS=6244 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283378 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_206.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283378 SCANS=6245 53.209358 1506.209961 54.12125 1375.339966 73.773643 1743.969971 77.039597 1921.98999 78.473557 1483.099976 84.081551 10038.700195 86.097076 11857.120117 90.238297 1708.069946 91.05484 52283.539062 91.42804 1664.089966 92.553078 2602.689941 95.049713 19338.849609 103.055023 2200.469971 107.049713 4088.090088 109.064827 1975.209961 118.065567 3459.610107 119.049469 104015.226562 121.065002 4853.379883 123.044319 177046.609375 130.086365 3613.080078 132.101913 2141.01001 136.000397 1734.099976 136.075806 555631.5 137.060165 2091.639893 147.044174 83919.171875 147.112381 3617.100098 158.026962 2160.340088 160.075989 4542.129883 165.054718 492138.34375 172.075241 9780.030273 173.140182 3020.780029 175.052185 2600.790039 182.081253 510979.0625 188.036819 2714.419922 189.102539 3041.879883 200.070282 4899.470215 204.03244 4909.040039 217.097198 3070.639893 232.026718 3545.219971 245.56691 1845.640015 247.045593 2908.5 289.122192 9416.089844 299.104462 4582.959961 317.116089 25469.699219 346.174591 7900.459961 363.204376 11040.990234 370.159119 2191.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016283380 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_206.mzML:scan:2828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283380 SCANS=6246 57.35836 1384.800049 59.72234 1483.420044 65.502182 1207.589966 67.426804 1380.640015 71.086311 5783.080078 73.146439 1358.439941 80.948601 4307.819824 90.977173 4169.77002 91.05513 6274.089844 92.547081 2211.389893 93.070427 11743.530273 99.081017 7059.160156 103.05484 8425.820312 116.107246 2336.560059 121.065147 252335.65625 129.829025 1431.709961 138.091507 28038.890625 149.096222 12792.110352 158.964005 1912.599976 165.054886 3090.26001 182.081238 5496.410156 193.08606 61282.570312 210.112549 64372.691406 224.440628 1594.420044 236.164474 14834.040039 264.195862 39570.910156 264.222076 2668.790039 266.08075 6286.149902 276.742035 1716.680054 280.154327 27828.320312 308.185608 248471.890625 353.230896 17722.970703 END IONS BEGIN IONS TITLE=CCMSLIB00016283382 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_206.mzML:scan:2695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283382 SCANS=6247 57.463058 1288.73999 58.65823 1397.880005 60.4814 1418.310059 71.086227 6363.330078 74.908241 1586.689941 75.068024 1333.160034 80.948349 2756.139893 90.977142 2875.280029 93.07061 3189.639893 103.055031 1793.51001 120.080887 1718.98999 121.065147 52997.730469 125.012062 1311.420044 135.03714 1368.449951 137.74527 1320.780029 138.091415 6567.439941 149.095856 2620.0 158.964035 1938.790039 193.085983 14622.759766 207.707108 1709.72998 210.112366 15426.799805 236.164825 3174.179932 246.626785 1491.52002 264.195953 8127.620117 280.154419 7011.850098 308.185516 70576.007812 315.990723 1452.170044 353.230316 10140.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016283384 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_206.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283384 SCANS=6248 50.888088 2174.76001 53.039619 7714.029785 65.039627 3229.219971 75.653671 2777.649902 77.039581 10246.55957 91.054817 115817.257812 93.070473 296220.375 95.04969 49326.460938 103.054733 169649.625 105.044868 16312.519531 105.070007 6565.169922 107.049461 7595.580078 107.544983 3031.02002 119.049423 21138.880859 120.056892 4481.0 120.395348 3429.659912 121.065102 4119075.5 134.059998 3810.919922 135.043869 15723.459961 135.067261 5684.689941 136.077301 3490.189941 146.060181 77101.21875 147.043915 24381.490234 147.080109 5237.299805 149.096191 214036.71875 150.228607 3155.540039 163.062637 5846.529785 163.075821 4179.689941 164.070572 1739644.875 165.054642 89204.59375 174.091019 6612.959961 192.101913 174570.09375 193.085983 485182.8125 198.184265 4739.939941 208.060471 304134.21875 219.416977 3454.01001 226.072037 17176.509766 236.091705 2915217.25 238.14267 4628.689941 254.101837 15619.540039 282.105377 5199.890137 282.133789 56999.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016283387 PEPMASS=545.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-leucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(36)34-29(25-27(2)3)32(37)35-30(33(38)39)26-28-22-19-18-20-23-28/h18-20,22-23,27,29-30H,4-17,21,24-26H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)/t29-,30-/m0/s1 INCHIAUX=SXHYLWOJKDABDD-KYJUHHDHSA-N PUBMED=AP_206.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283387 SCANS=6249 53.738838 1514.670044 64.669502 1639.079956 80.877243 1758.130005 92.546944 4679.580078 95.086502 2037.800049 107.086304 2076.439941 112.076187 3603.899902 129.102386 15529.009766 133.100967 1886.349976 135.117172 2250.600098 144.080505 2565.02002 147.117065 3502.580078 163.148392 3422.780029 175.145966 3890.98999 177.127319 2977.76001 179.08252 1850.76001 189.164001 4932.75 196.106766 2710.0 211.144379 3447.379883 227.178864 1850.949951 310.13855 2204.620117 387.921326 1972.119995 455.399353 3326.02002 481.379303 28841.599609 499.387482 3530.800049 545.437012 4393.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016283389 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283389 SCANS=6250 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283391 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_206.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283391 SCANS=6251 53.23111 1148.800049 69.070686 6765.009766 71.04995 15881.259766 74.780632 1212.910034 76.360703 1251.060059 82.065727 2065.919922 84.08123 1838.5 86.096962 4574.709961 87.465721 1345.530029 90.055473 5510.669922 90.977303 2273.560059 98.060654 7213.810059 99.044579 177139.96875 102.055077 4454.100098 108.581421 1268.0 110.060387 16989.699219 112.076103 19930.650391 129.102386 92952.789062 130.086548 2056.659912 144.080551 3102.560059 158.117462 4344.029785 166.122665 5563.410156 175.144073 12655.870117 176.071259 1949.410034 177.838593 1714.329956 181.133545 14096.44043 199.080017 1385.819946 208.954147 2592.129883 209.128418 182819.234375 227.138916 112917.84375 228.158524 2172.850098 255.170837 11656.150391 258.167114 1458.920044 273.123352 2794.669922 273.182465 1922.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016283393 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_206.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283393 SCANS=6252 60.49453 1403.119995 72.657852 1228.569946 73.429993 1233.400024 73.591179 1138.839966 81.059357 1359.640015 90.977226 6253.740234 100.273422 1337.079956 106.529083 1586.98999 121.065033 2016.790039 127.07592 1427.560059 141.473251 1242.640015 157.983337 1514.699951 158.96431 4644.290039 195.092422 1730.890015 223.384933 1275.869995 225.743469 1803.829956 235.767029 1475.130005 277.152313 128374.992188 295.162903 113566.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016283396 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_206.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283396 SCANS=6253 50.36953 1010.049988 51.759472 1230.969971 54.439129 1044.660034 56.19442 1151.47998 56.39658 1141.939941 56.902 1343.569946 61.77906 1368.51001 62.66663 1293.319946 73.798737 1312.01001 75.930656 1416.369995 83.021698 1673.339966 86.097137 26773.080078 89.584373 1486.310059 91.054932 8865.849609 95.049843 4995.169922 107.049683 1701.030029 116.965973 1761.72998 119.049492 22116.119141 121.065308 1514.050049 123.044273 33914.5 127.788696 1437.300049 129.139099 1956.459961 132.102051 27507.179688 136.075836 136458.734375 144.013611 6406.149902 144.997681 3951.040039 147.044174 19815.289062 165.054718 132626.796875 182.081268 138147.90625 203.489609 1484.959961 212.077835 1888.47998 214.091492 3057.949951 240.232849 3748.719971 261.545166 1930.290039 268.262878 2510.540039 313.321869 1617.969971 327.476807 1473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283398 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(13(19)20)15-12(18)9(4)14-11(17)6-8(3)16/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=XQWSGEUXTVWRCL-AGROOBSYSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283398 SCANS=6254 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283400 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283400 SCANS=6255 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283402 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283402 SCANS=6256 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283404 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_206.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283404 SCANS=6257 53.209358 1506.209961 54.12125 1375.339966 73.773643 1743.969971 77.039597 1921.98999 78.473557 1483.099976 84.081551 10038.700195 86.097076 11857.120117 90.238297 1708.069946 91.05484 52283.539062 91.42804 1664.089966 92.553078 2602.689941 95.049713 19338.849609 103.055023 2200.469971 107.049713 4088.090088 109.064827 1975.209961 118.065567 3459.610107 119.049469 104015.226562 121.065002 4853.379883 123.044319 177046.609375 130.086365 3613.080078 132.101913 2141.01001 136.000397 1734.099976 136.075806 555631.5 137.060165 2091.639893 147.044174 83919.171875 147.112381 3617.100098 158.026962 2160.340088 160.075989 4542.129883 165.054718 492138.34375 172.075241 9780.030273 173.140182 3020.780029 175.052185 2600.790039 182.081253 510979.0625 188.036819 2714.419922 189.102539 3041.879883 200.070282 4899.470215 204.03244 4909.040039 217.097198 3070.639893 232.026718 3545.219971 245.56691 1845.640015 247.045593 2908.5 289.122192 9416.089844 299.104462 4582.959961 317.116089 25469.699219 346.174591 7900.459961 363.204376 11040.990234 370.159119 2191.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016283407 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_206.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283407 SCANS=6258 53.23111 1148.800049 69.070686 6765.009766 71.04995 15881.259766 74.780632 1212.910034 76.360703 1251.060059 82.065727 2065.919922 84.08123 1838.5 86.096962 4574.709961 87.465721 1345.530029 90.055473 5510.669922 90.977303 2273.560059 98.060654 7213.810059 99.044579 177139.96875 102.055077 4454.100098 108.581421 1268.0 110.060387 16989.699219 112.076103 19930.650391 129.102386 92952.789062 130.086548 2056.659912 144.080551 3102.560059 158.117462 4344.029785 166.122665 5563.410156 175.144073 12655.870117 176.071259 1949.410034 177.838593 1714.329956 181.133545 14096.44043 199.080017 1385.819946 208.954147 2592.129883 209.128418 182819.234375 227.138916 112917.84375 228.158524 2172.850098 255.170837 11656.150391 258.167114 1458.920044 273.123352 2794.669922 273.182465 1922.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016283409 PEPMASS=349.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_206.mzML:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283409 SCANS=6259 51.360722 1191.540039 52.72945 1293.23999 54.399269 1353.790039 55.018639 1401.130005 64.125702 1332.849976 67.367653 1284.119995 69.070427 1708.390015 72.96106 1587.199951 77.249092 1619.630005 81.070343 2571.97998 83.882446 1322.290039 88.112694 10130.049805 91.05468 1807.160034 92.553711 2753.919922 93.070442 3514.860107 93.666031 1433.209961 121.065048 84750.921875 129.022247 1504.699951 130.064819 3976.280029 138.091263 28138.119141 144.044327 2714.929932 144.080978 1718.47998 146.023666 14165.150391 146.059692 4664.109863 148.075562 3337.439941 149.132782 1635.670044 156.138275 12539.320312 160.075485 2696.22998 162.054855 19782.269531 167.143021 1842.359985 170.059265 3163.459961 174.054962 193477.296875 184.133209 16868.699219 188.034271 16163.669922 188.05069 1589.48999 188.054047 2135.290039 188.070724 25653.460938 190.086334 3765.350098 216.065552 43698.890625 234.076157 5127.720215 262.108154 10170.019531 264.930878 1930.660034 303.169983 26462.169922 303.201599 2372.699951 304.192261 2809.75 304.226929 40384.679688 311.87619 1568.550049 331.200195 2644.360107 349.245605 109901.382812 349.280579 6840.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016283411 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_206.mzML:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283411 SCANS=6260 63.653339 1112.150024 91.054817 4391.120117 93.070419 12934.280273 95.049789 2424.070068 103.054604 9019.740234 112.076057 5141.220215 121.065041 118319.046875 149.096512 3254.399902 193.08609 8639.30957 232.133743 5265.120117 276.122345 1997.089966 304.154114 120287.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016283413 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-15(13-21)17(23)20-14(18(24)25)11-12-26-2/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=BPCXYWMVOJQQIO-GJZGRUSLSA-N PUBMED=AP_206.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283413 SCANS=6261 61.369732 1351.23999 65.143982 2070.97998 71.936623 1544.339966 72.081573 4289.680176 84.081253 6627.029785 93.461052 1402.359985 93.901482 1314.880005 103.781418 1448.310059 111.383926 1577.0 112.11235 6259.259766 140.055695 1669.119995 146.035156 2627.649902 149.023331 30481.919922 160.076584 1895.150024 167.033508 2464.860107 175.061386 4466.790039 175.098419 1833.619995 203.092606 65311.460938 203.111649 3319.429932 224.814133 1566.48999 320.150513 37037.289062 391.223114 37254.648438 414.220551 1807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283416 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283416 SCANS=6262 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283417 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_206.mzML:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283417 SCANS=6263 53.48431 1028.439941 67.030434 1306.619995 70.065979 119985.992188 72.081413 2923.179932 74.024384 1769.160034 74.883263 1312.170044 80.390266 1214.969971 84.081306 1761.829956 86.097054 3070.52002 88.275978 1167.98999 90.055519 6659.27002 98.096786 1514.839966 99.231987 1333.819946 112.112793 3470.600098 116.070999 534020.6875 118.086777 1362.359985 122.027313 3094.469971 130.065399 3739.219971 136.575134 1373.920044 144.080795 1724.800049 151.98259 1808.140015 172.042297 1716.97998 204.01767 1671.369995 232.027756 3033.379883 273.160736 2282.0 274.760315 1417.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016283420 PEPMASS=349.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_206.mzML:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283420 SCANS=6264 51.360722 1191.540039 52.72945 1293.23999 54.399269 1353.790039 55.018639 1401.130005 64.125702 1332.849976 67.367653 1284.119995 69.070427 1708.390015 72.96106 1587.199951 77.249092 1619.630005 81.070343 2571.97998 83.882446 1322.290039 88.112694 10130.049805 91.05468 1807.160034 92.553711 2753.919922 93.070442 3514.860107 93.666031 1433.209961 121.065048 84750.921875 129.022247 1504.699951 130.064819 3976.280029 138.091263 28138.119141 144.044327 2714.929932 144.080978 1718.47998 146.023666 14165.150391 146.059692 4664.109863 148.075562 3337.439941 149.132782 1635.670044 156.138275 12539.320312 160.075485 2696.22998 162.054855 19782.269531 167.143021 1842.359985 170.059265 3163.459961 174.054962 193477.296875 184.133209 16868.699219 188.034271 16163.669922 188.05069 1589.48999 188.054047 2135.290039 188.070724 25653.460938 190.086334 3765.350098 216.065552 43698.890625 234.076157 5127.720215 262.108154 10170.019531 264.930878 1930.660034 303.169983 26462.169922 303.201599 2372.699951 304.192261 2809.75 304.226929 40384.679688 311.87619 1568.550049 331.200195 2644.360107 349.245605 109901.382812 349.280579 6840.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016283422 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_206.mzML:scan:2007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283422 SCANS=6265 63.653339 1112.150024 91.054817 4391.120117 93.070419 12934.280273 95.049789 2424.070068 103.054604 9019.740234 112.076057 5141.220215 121.065041 118319.046875 149.096512 3254.399902 193.08609 8639.30957 232.133743 5265.120117 276.122345 1997.089966 304.154114 120287.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016283424 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_206.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283424 SCANS=6266 53.23111 1148.800049 69.070686 6765.009766 71.04995 15881.259766 74.780632 1212.910034 76.360703 1251.060059 82.065727 2065.919922 84.08123 1838.5 86.096962 4574.709961 87.465721 1345.530029 90.055473 5510.669922 90.977303 2273.560059 98.060654 7213.810059 99.044579 177139.96875 102.055077 4454.100098 108.581421 1268.0 110.060387 16989.699219 112.076103 19930.650391 129.102386 92952.789062 130.086548 2056.659912 144.080551 3102.560059 158.117462 4344.029785 166.122665 5563.410156 175.144073 12655.870117 176.071259 1949.410034 177.838593 1714.329956 181.133545 14096.44043 199.080017 1385.819946 208.954147 2592.129883 209.128418 182819.234375 227.138916 112917.84375 228.158524 2172.850098 255.170837 11656.150391 258.167114 1458.920044 273.123352 2794.669922 273.182465 1922.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016283427 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_206.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283427 SCANS=6267 60.49453 1403.119995 72.657852 1228.569946 73.429993 1233.400024 73.591179 1138.839966 81.059357 1359.640015 90.977226 6253.740234 100.273422 1337.079956 106.529083 1586.98999 121.065033 2016.790039 127.07592 1427.560059 141.473251 1242.640015 157.983337 1514.699951 158.96431 4644.290039 195.092422 1730.890015 223.384933 1275.869995 225.743469 1803.829956 235.767029 1475.130005 277.152313 128374.992188 295.162903 113566.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016283429 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_206.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283429 SCANS=6268 57.183941 1693.150024 66.517723 1841.310059 77.039581 5533.580078 79.054863 13464.240234 91.054649 20199.589844 92.546883 4829.990234 93.07045 26988.890625 94.376389 2214.52002 95.049683 7393.799805 103.054718 162513.734375 105.045319 2503.110107 107.049591 51557.511719 118.065407 2649.5 119.073662 2131.429932 120.081093 3436659.0 121.065071 2587.379883 131.049286 98169.09375 148.076035 2123.02002 149.05986 91693.09375 164.920624 3903.47998 166.086319 1768312.75 167.070038 2983.330078 224.545853 2222.600098 251.899734 2560.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016283431 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_206.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283431 SCANS=6269 83.62529 1567.5 84.60836 1388.48999 160.075684 4864.419922 188.068268 153042.3125 241.986145 1553.439941 251.498474 1617.660034 312.450562 1618.089966 320.110809 1562.72998 348.440735 1554.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016283433 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283433 SCANS=6270 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283435 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)20-13(10-11-14(19)22)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=DTUCGROCERYITO-BBRMVZONSA-N PUBMED=AP_206.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283435 SCANS=6271 55.055141 1519.650024 55.258511 1189.530029 66.031326 1256.780029 74.446358 1270.319946 75.276421 1344.380005 89.617897 1440.329956 98.060547 2338.139893 102.055489 4309.160156 110.73188 1301.910034 112.118141 1466.569946 113.071136 4897.350098 114.329491 1485.900024 130.086609 2793.080078 140.106995 5808.029785 155.117889 5987.990234 198.123871 47333.488281 227.139343 1833.160034 237.159241 1838.890015 241.393951 1495.869995 244.166412 3218.040039 246.052094 1441.52002 280.165405 28420.519531 281.834045 1671.569946 326.207825 10793.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016283437 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-15-12-11-13-17(22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=VMHBLVHCYMJWSF-AOIWGVFYSA-N PUBMED=AP_206.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283437 SCANS=6272 50.989601 1426.48999 54.43602 1313.890015 66.830399 1405.119995 67.055168 1528.47998 74.024803 1890.589966 83.498032 1624.77002 98.060539 2570.080078 102.055687 8228.200195 113.071114 3699.25 119.086029 13358.450195 120.089546 8787.280273 121.065277 2158.709961 127.112061 3713.830078 127.823738 1666.369995 130.086349 5253.240234 144.081055 5062.490234 144.100891 1567.719971 145.083969 2826.209961 155.118332 9805.480469 184.1698 8018.160156 193.796295 1493.089966 198.123703 51567.710938 204.300751 1383.949951 217.939896 1629.400024 224.574753 2059.709961 227.139084 2965.530029 244.165253 12175.530273 281.222137 2019.530029 287.151062 1847.51001 290.207153 6203.600098 298.030243 2001.72998 324.228088 31479.699219 339.246307 1649.47998 349.710693 1963.930054 370.269836 7246.640137 416.361847 9802.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016283439 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-16(12(2)3)17(24)21-15(23)11-10-13(19)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,20,22)(H,25,26)(H,21,23,24)/t13-,16-/m0/s1 INCHIAUX=HZXINXJLKORQAQ-BBRMVZONSA-N PUBMED=AP_206.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283439 SCANS=6273 55.055141 1519.650024 55.258511 1189.530029 66.031326 1256.780029 74.446358 1270.319946 75.276421 1344.380005 89.617897 1440.329956 98.060547 2338.139893 102.055489 4309.160156 110.73188 1301.910034 112.118141 1466.569946 113.071136 4897.350098 114.329491 1485.900024 130.086609 2793.080078 140.106995 5808.029785 155.117889 5987.990234 198.123871 47333.488281 227.139343 1833.160034 237.159241 1838.890015 241.393951 1495.869995 244.166412 3218.040039 246.052094 1441.52002 280.165405 28420.519531 281.834045 1671.569946 326.207825 10793.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016283442 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(13(18)19)15-12(17)9(3)14-11(16)5-6-20-4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MZTZZCDWPOZVSO-UWVGGRQHSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283442 SCANS=6274 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283444 PEPMASS=325.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_206.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283444 SCANS=6275 52.58617 1158.01001 59.42976 1198.170044 61.65567 1116.030029 83.142509 1341.5 101.952843 1411.790039 114.101677 1582.680054 130.065247 5643.839844 140.40654 1426.23999 144.081375 6009.310059 154.065109 3460.919922 158.060104 42753.859375 158.096436 1436.199951 170.060181 5194.629883 172.075638 44700.71875 174.055054 14604.94043 186.091629 3940.870117 200.070633 64626.941406 200.107285 5167.700195 218.081406 4080.98999 228.102188 2645.060059 239.023895 1520.709961 244.059631 1715.640015 246.113388 3175.149902 262.07193 8158.089844 272.091675 4689.379883 279.109985 1932.339966 290.100739 2040.859985 308.112305 9574.19043 310.060028 1741.170044 325.117706 3278.22998 348.58783 1953.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016283445 PEPMASS=545.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-phenylalanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C33H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(36)34-29(26-28-22-19-18-20-23-28)32(37)35-30(33(38)39)25-27(2)3/h18-20,22-23,27,29-30H,4-17,21,24-26H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)/t29-,30-/m0/s1 INCHIAUX=OWNJRMTZLQNSAQ-KYJUHHDHSA-N PUBMED=AP_206.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283445 SCANS=6276 53.738838 1514.670044 64.669502 1639.079956 80.877243 1758.130005 92.546944 4679.580078 95.086502 2037.800049 107.086304 2076.439941 112.076187 3603.899902 129.102386 15529.009766 133.100967 1886.349976 135.117172 2250.600098 144.080505 2565.02002 147.117065 3502.580078 163.148392 3422.780029 175.145966 3890.98999 177.127319 2977.76001 179.08252 1850.76001 189.164001 4932.75 196.106766 2710.0 211.144379 3447.379883 227.178864 1850.949951 310.13855 2204.620117 387.921326 1972.119995 455.399353 3326.02002 481.379303 28841.599609 499.387482 3530.800049 545.437012 4393.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016283447 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283447 SCANS=6277 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283449 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283449 SCANS=6278 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283452 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_206.mzML:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283452 SCANS=6279 66.258926 1264.22998 75.027939 1377.72998 76.141129 1575.48999 84.97435 1392.469971 89.060493 7084.359863 90.437393 1556.719971 91.659554 1451.920044 98.984718 2867.350098 133.085922 8726.860352 143.060852 3639.399902 144.044449 77956.953125 144.080688 2587.169922 146.060135 4856.410156 162.054749 1957.790039 168.823532 1606.349976 171.055374 5059.27002 174.054871 4821.850098 177.112946 1574.0 187.050217 15613.860352 199.050308 146530.5625 217.060379 3800.52002 240.232971 3678.449951 241.235687 17466.970703 255.113052 17974.220703 272.138458 2170.850098 298.118835 37591.21875 327.202759 2447.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016283454 PEPMASS=328.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_glycine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)19-10-16(22)20-14(17(23)24)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1 INCHIAUX=NIUBWVDOFOKKNN-AWEZNQCLSA-N PUBMED=AP_206.mzML:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283454 SCANS=6280 56.060741 1194.5 64.488853 1371.02002 95.06086 2337.080078 103.33371 1371.410034 114.911453 1470.47998 125.704742 1489.939941 128.311844 1317.790039 130.065399 3666.409912 133.661926 1660.829956 157.076111 32104.880859 160.076035 8975.150391 170.059891 1663.780029 185.070969 40367.390625 187.086929 3413.77002 213.065338 15391.139648 213.207596 1749.050049 221.107086 2905.560059 222.078384 3164.639893 223.084824 2997.01001 224.094315 2306.879883 225.102386 26346.119141 227.2202 2233.47998 233.094055 2318.679932 236.093735 4583.169922 237.102295 47668.011719 238.107193 5503.140137 239.113968 2570.27002 248.096786 2675.649902 248.118042 58506.160156 249.078278 1052.930054 249.10228 28553.050781 250.096725 2482.409912 253.096344 6095.049805 253.11972 2153.689941 254.104279 2854.669922 254.128693 37210.039062 264.112579 5747.299805 265.121613 15657.080078 266.128662 92013.9375 280.145294 2715.810059 281.093079 3243.439941 282.150116 8264.650391 292.107025 5074.149902 310.1185 139082.03125 328.128296 59824.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016283456 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(13(18)19)15-12(17)9(3)14-10(16)6-7-20-4/h8-9,11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=GYRKHUMCHSSAOK-QXEWZRGKSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283456 SCANS=6281 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283458 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283458 SCANS=6282 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283460 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283460 SCANS=6283 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283463 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283463 SCANS=6284 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283465 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_206.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283465 SCANS=6285 50.36953 1010.049988 51.759472 1230.969971 54.439129 1044.660034 56.19442 1151.47998 56.39658 1141.939941 56.902 1343.569946 61.77906 1368.51001 62.66663 1293.319946 73.798737 1312.01001 75.930656 1416.369995 83.021698 1673.339966 86.097137 26773.080078 89.584373 1486.310059 91.054932 8865.849609 95.049843 4995.169922 107.049683 1701.030029 116.965973 1761.72998 119.049492 22116.119141 121.065308 1514.050049 123.044273 33914.5 127.788696 1437.300049 129.139099 1956.459961 132.102051 27507.179688 136.075836 136458.734375 144.013611 6406.149902 144.997681 3951.040039 147.044174 19815.289062 165.054718 132626.796875 182.081268 138147.90625 203.489609 1484.959961 212.077835 1888.47998 214.091492 3057.949951 240.232849 3748.719971 261.545166 1930.290039 268.262878 2510.540039 313.321869 1617.969971 327.476807 1473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283467 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_206.mzML:scan:2283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283467 SCANS=6286 50.122742 1621.72998 50.820499 1265.300049 51.9342 1347.719971 53.235031 1276.47998 55.446289 1448.939941 71.086433 1639.660034 88.11274 2995.969971 89.060226 3361.570068 92.546997 1768.900024 98.060501 2321.570068 99.081284 1614.880005 102.055428 3328.820068 104.417191 1622.22998 113.07135 10362.150391 115.460838 1444.680054 130.086548 4437.609863 133.086136 4127.939941 143.010712 1967.890015 155.118042 15031.259766 156.138367 19646.939453 172.075363 4870.839844 177.113297 2390.399902 177.404572 1885.209961 189.102112 17276.220703 198.123703 96248.59375 199.108322 3659.600098 199.127335 1681.449951 200.070053 4440.540039 217.097076 1745.150024 227.138962 3897.370117 244.16571 10960.919922 273.158752 3672.73999 277.549194 1959.150024 287.175446 5225.919922 290.207916 1800.380005 296.197083 13474.80957 342.2388 13933.150391 364.747223 1642.939941 388.259674 4418.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016283469 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_206.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283469 SCANS=6287 53.209358 1506.209961 54.12125 1375.339966 73.773643 1743.969971 77.039597 1921.98999 78.473557 1483.099976 84.081551 10038.700195 86.097076 11857.120117 90.238297 1708.069946 91.05484 52283.539062 91.42804 1664.089966 92.553078 2602.689941 95.049713 19338.849609 103.055023 2200.469971 107.049713 4088.090088 109.064827 1975.209961 118.065567 3459.610107 119.049469 104015.226562 121.065002 4853.379883 123.044319 177046.609375 130.086365 3613.080078 132.101913 2141.01001 136.000397 1734.099976 136.075806 555631.5 137.060165 2091.639893 147.044174 83919.171875 147.112381 3617.100098 158.026962 2160.340088 160.075989 4542.129883 165.054718 492138.34375 172.075241 9780.030273 173.140182 3020.780029 175.052185 2600.790039 182.081253 510979.0625 188.036819 2714.419922 189.102539 3041.879883 200.070282 4899.470215 204.03244 4909.040039 217.097198 3070.639893 232.026718 3545.219971 245.56691 1845.640015 247.045593 2908.5 289.122192 9416.089844 299.104462 4582.959961 317.116089 25469.699219 346.174591 7900.459961 363.204376 11040.990234 370.159119 2191.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016283471 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_206.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283471 SCANS=6288 53.959721 1184.040039 57.982979 1225.349976 69.070633 9312.55957 84.045059 6657.97998 84.081741 1899.530029 86.097099 321773.0625 112.039711 4150.720215 118.260857 1447.569946 132.102051 344471.53125 137.416382 1433.349976 140.034348 13924.69043 155.401627 1354.630005 158.0448 24179.539062 160.129425 1492.150024 218.092407 2315.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283474 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)21-16(12(2)3)17(24)20-13(18(25)26)10-11-14(19)22/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=CIFQROCIKWRHMZ-BBRMVZONSA-N PUBMED=AP_206.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283474 SCANS=6289 55.055141 1519.650024 55.258511 1189.530029 66.031326 1256.780029 74.446358 1270.319946 75.276421 1344.380005 89.617897 1440.329956 98.060547 2338.139893 102.055489 4309.160156 110.73188 1301.910034 112.118141 1466.569946 113.071136 4897.350098 114.329491 1485.900024 130.086609 2793.080078 140.106995 5808.029785 155.117889 5987.990234 198.123871 47333.488281 227.139343 1833.160034 237.159241 1838.890015 241.393951 1495.869995 244.166412 3218.040039 246.052094 1441.52002 280.165405 28420.519531 281.834045 1671.569946 326.207825 10793.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016283476 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_206.mzML:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283476 SCANS=6290 50.01376 1020.090027 53.039299 1306.579956 55.055111 4412.370117 56.431561 1127.160034 62.466492 1654.349976 77.039169 1752.22998 91.05468 13267.730469 93.070442 35395.929688 93.360992 1500.52002 95.049591 6126.040039 100.076073 14399.700195 103.054604 26309.640625 105.070236 2032.939941 121.065033 481813.34375 123.079559 1591.439941 138.091339 13040.980469 149.096222 19954.990234 164.070526 28030.220703 165.054947 4372.529785 182.08197 2706.949951 192.101425 2727.320068 193.085983 64894.910156 208.060394 2640.050049 210.112427 41464.148438 220.133179 42889.800781 236.091751 8607.5 248.164368 28119.220703 264.123199 16238.900391 292.154083 395721.0 309.204071 1587.599976 324.053406 1803.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283478 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_206.mzML:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283478 SCANS=6291 60.933849 971.330017 61.351891 1079.900024 62.151379 1129.910034 62.50211 1275.079956 65.330711 1093.119995 65.762604 1062.26001 67.282921 1081.079956 69.29557 1141.119995 70.065964 70517.273438 72.081787 1491.310059 86.060654 2835.719971 90.055527 3460.050049 92.554802 1169.410034 96.04528 2985.72998 98.097076 14070.69043 100.416153 1269.069946 113.071327 56799.980469 114.055351 41395.960938 115.087128 1772.73999 139.050385 12674.610352 141.065765 8798.209961 141.102386 5078.0 142.086334 217494.765625 159.076736 1836.459961 184.097961 2049.179932 185.055374 2521.350098 185.091949 12901.150391 187.108093 6931.879883 191.760239 1319.75 192.364777 1731.699951 202.082108 3367.709961 202.633606 1451.439941 213.085297 3049.77002 224.926453 1293.910034 231.097473 21224.480469 262.145233 1328.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016283480 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283480 SCANS=6292 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283482 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_206.mzML:scan:2828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283482 SCANS=6293 57.35836 1384.800049 59.72234 1483.420044 65.502182 1207.589966 67.426804 1380.640015 71.086311 5783.080078 73.146439 1358.439941 80.948601 4307.819824 90.977173 4169.77002 91.05513 6274.089844 92.547081 2211.389893 93.070427 11743.530273 99.081017 7059.160156 103.05484 8425.820312 116.107246 2336.560059 121.065147 252335.65625 129.829025 1431.709961 138.091507 28038.890625 149.096222 12792.110352 158.964005 1912.599976 165.054886 3090.26001 182.081238 5496.410156 193.08606 61282.570312 210.112549 64372.691406 224.440628 1594.420044 236.164474 14834.040039 264.195862 39570.910156 264.222076 2668.790039 266.08075 6286.149902 276.742035 1716.680054 280.154327 27828.320312 308.185608 248471.890625 353.230896 17722.970703 END IONS BEGIN IONS TITLE=CCMSLIB00016283485 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_206.mzML:scan:2695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283485 SCANS=6294 57.463058 1288.73999 58.65823 1397.880005 60.4814 1418.310059 71.086227 6363.330078 74.908241 1586.689941 75.068024 1333.160034 80.948349 2756.139893 90.977142 2875.280029 93.07061 3189.639893 103.055031 1793.51001 120.080887 1718.98999 121.065147 52997.730469 125.012062 1311.420044 135.03714 1368.449951 137.74527 1320.780029 138.091415 6567.439941 149.095856 2620.0 158.964035 1938.790039 193.085983 14622.759766 207.707108 1709.72998 210.112366 15426.799805 236.164825 3174.179932 246.626785 1491.52002 264.195953 8127.620117 280.154419 7011.850098 308.185516 70576.007812 315.990723 1452.170044 353.230316 10140.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016283487 PEPMASS=325.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_206.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283487 SCANS=6295 52.58617 1158.01001 59.42976 1198.170044 61.65567 1116.030029 83.142509 1341.5 101.952843 1411.790039 114.101677 1582.680054 130.065247 5643.839844 140.40654 1426.23999 144.081375 6009.310059 154.065109 3460.919922 158.060104 42753.859375 158.096436 1436.199951 170.060181 5194.629883 172.075638 44700.71875 174.055054 14604.94043 186.091629 3940.870117 200.070633 64626.941406 200.107285 5167.700195 218.081406 4080.98999 228.102188 2645.060059 239.023895 1520.709961 244.059631 1715.640015 246.113388 3175.149902 262.07193 8158.089844 272.091675 4689.379883 279.109985 1932.339966 290.100739 2040.859985 308.112305 9574.19043 310.060028 1741.170044 325.117706 3278.22998 348.58783 1953.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016283489 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-15(13-21)17(23)20-14(18(24)25)11-12-26-2/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m0/s1 INCHIAUX=BPCXYWMVOJQQIO-LSDHHAIUSA-N PUBMED=AP_206.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283489 SCANS=6296 61.369732 1351.23999 65.143982 2070.97998 71.936623 1544.339966 72.081573 4289.680176 84.081253 6627.029785 93.461052 1402.359985 93.901482 1314.880005 103.781418 1448.310059 111.383926 1577.0 112.11235 6259.259766 140.055695 1669.119995 146.035156 2627.649902 149.023331 30481.919922 160.076584 1895.150024 167.033508 2464.860107 175.061386 4466.790039 175.098419 1833.619995 203.092606 65311.460938 203.111649 3319.429932 224.814133 1566.48999 320.150513 37037.289062 391.223114 37254.648438 414.220551 1807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283491 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_206.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283491 SCANS=6297 59.552479 1223.069946 63.321091 1212.849976 70.998131 1189.790039 72.909927 1391.859985 83.863937 1546.109985 84.081306 2409.25 86.097107 2082.72998 91.054779 8983.379883 95.049507 4150.680176 99.044594 6616.890137 103.246193 1477.969971 112.112694 2101.060059 119.049377 23818.339844 120.011864 2793.719971 120.99572 4740.919922 123.044312 34270.820312 124.075653 3940.379883 136.07579 96247.40625 147.044144 16342.44043 147.567795 1551.060059 151.984222 2867.189941 158.044464 1604.089966 165.054703 93382.117188 182.081161 80807.40625 184.393402 1432.550049 200.03801 6342.870117 210.043839 1815.030029 218.047836 8932.639648 238.038895 2428.120117 241.03157 1939.650024 256.049225 5944.930176 266.035522 1650.920044 321.057159 1698.48999 334.198761 1677.920044 344.277924 1811.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016283493 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283493 SCANS=6298 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283495 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_206.mzML:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283495 SCANS=6299 50.01376 1020.090027 53.039299 1306.579956 55.055111 4412.370117 56.431561 1127.160034 62.466492 1654.349976 77.039169 1752.22998 91.05468 13267.730469 93.070442 35395.929688 93.360992 1500.52002 95.049591 6126.040039 100.076073 14399.700195 103.054604 26309.640625 105.070236 2032.939941 121.065033 481813.34375 123.079559 1591.439941 138.091339 13040.980469 149.096222 19954.990234 164.070526 28030.220703 165.054947 4372.529785 182.08197 2706.949951 192.101425 2727.320068 193.085983 64894.910156 208.060394 2640.050049 210.112427 41464.148438 220.133179 42889.800781 236.091751 8607.5 248.164368 28119.220703 264.123199 16238.900391 292.154083 395721.0 309.204071 1587.599976 324.053406 1803.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283497 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283497 SCANS=6300 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283499 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_206.mzML:scan:2283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283499 SCANS=6301 50.122742 1621.72998 50.820499 1265.300049 51.9342 1347.719971 53.235031 1276.47998 55.446289 1448.939941 71.086433 1639.660034 88.11274 2995.969971 89.060226 3361.570068 92.546997 1768.900024 98.060501 2321.570068 99.081284 1614.880005 102.055428 3328.820068 104.417191 1622.22998 113.07135 10362.150391 115.460838 1444.680054 130.086548 4437.609863 133.086136 4127.939941 143.010712 1967.890015 155.118042 15031.259766 156.138367 19646.939453 172.075363 4870.839844 177.113297 2390.399902 177.404572 1885.209961 189.102112 17276.220703 198.123703 96248.59375 199.108322 3659.600098 199.127335 1681.449951 200.070053 4440.540039 217.097076 1745.150024 227.138962 3897.370117 244.16571 10960.919922 273.158752 3672.73999 277.549194 1959.150024 287.175446 5225.919922 290.207916 1800.380005 296.197083 13474.80957 342.2388 13933.150391 364.747223 1642.939941 388.259674 4418.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016283501 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_206.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283501 SCANS=6302 53.959721 1184.040039 57.982979 1225.349976 69.070633 9312.55957 84.045059 6657.97998 84.081741 1899.530029 86.097099 321773.0625 112.039711 4150.720215 118.260857 1447.569946 132.102051 344471.53125 137.416382 1433.349976 140.034348 13924.69043 155.401627 1354.630005 158.0448 24179.539062 160.129425 1492.150024 218.092407 2315.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283504 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283504 SCANS=6303 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283506 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_206.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283506 SCANS=6304 53.209358 1506.209961 54.12125 1375.339966 73.773643 1743.969971 77.039597 1921.98999 78.473557 1483.099976 84.081551 10038.700195 86.097076 11857.120117 90.238297 1708.069946 91.05484 52283.539062 91.42804 1664.089966 92.553078 2602.689941 95.049713 19338.849609 103.055023 2200.469971 107.049713 4088.090088 109.064827 1975.209961 118.065567 3459.610107 119.049469 104015.226562 121.065002 4853.379883 123.044319 177046.609375 130.086365 3613.080078 132.101913 2141.01001 136.000397 1734.099976 136.075806 555631.5 137.060165 2091.639893 147.044174 83919.171875 147.112381 3617.100098 158.026962 2160.340088 160.075989 4542.129883 165.054718 492138.34375 172.075241 9780.030273 173.140182 3020.780029 175.052185 2600.790039 182.081253 510979.0625 188.036819 2714.419922 189.102539 3041.879883 200.070282 4899.470215 204.03244 4909.040039 217.097198 3070.639893 232.026718 3545.219971 245.56691 1845.640015 247.045593 2908.5 289.122192 9416.089844 299.104462 4582.959961 317.116089 25469.699219 346.174591 7900.459961 363.204376 11040.990234 370.159119 2191.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016283507 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283507 SCANS=6305 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283509 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_206.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283509 SCANS=6306 59.552479 1223.069946 63.321091 1212.849976 70.998131 1189.790039 72.909927 1391.859985 83.863937 1546.109985 84.081306 2409.25 86.097107 2082.72998 91.054779 8983.379883 95.049507 4150.680176 99.044594 6616.890137 103.246193 1477.969971 112.112694 2101.060059 119.049377 23818.339844 120.011864 2793.719971 120.99572 4740.919922 123.044312 34270.820312 124.075653 3940.379883 136.07579 96247.40625 147.044144 16342.44043 147.567795 1551.060059 151.984222 2867.189941 158.044464 1604.089966 165.054703 93382.117188 182.081161 80807.40625 184.393402 1432.550049 200.03801 6342.870117 210.043839 1815.030029 218.047836 8932.639648 238.038895 2428.120117 241.03157 1939.650024 256.049225 5944.930176 266.035522 1650.920044 321.057159 1698.48999 334.198761 1677.920044 344.277924 1811.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016283511 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283511 SCANS=6307 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283513 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-17(13-11-12-15-22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=LSVONOWWCLTFLV-AOIWGVFYSA-N PUBMED=AP_206.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283513 SCANS=6308 50.989601 1426.48999 54.43602 1313.890015 66.830399 1405.119995 67.055168 1528.47998 74.024803 1890.589966 83.498032 1624.77002 98.060539 2570.080078 102.055687 8228.200195 113.071114 3699.25 119.086029 13358.450195 120.089546 8787.280273 121.065277 2158.709961 127.112061 3713.830078 127.823738 1666.369995 130.086349 5253.240234 144.081055 5062.490234 144.100891 1567.719971 145.083969 2826.209961 155.118332 9805.480469 184.1698 8018.160156 193.796295 1493.089966 198.123703 51567.710938 204.300751 1383.949951 217.939896 1629.400024 224.574753 2059.709961 227.139084 2965.530029 244.165253 12175.530273 281.222137 2019.530029 287.151062 1847.51001 290.207153 6203.600098 298.030243 2001.72998 324.228088 31479.699219 339.246307 1649.47998 349.710693 1963.930054 370.269836 7246.640137 416.361847 9802.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016283515 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_206.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283515 SCANS=6309 53.959721 1184.040039 57.982979 1225.349976 69.070633 9312.55957 84.045059 6657.97998 84.081741 1899.530029 86.097099 321773.0625 112.039711 4150.720215 118.260857 1447.569946 132.102051 344471.53125 137.416382 1433.349976 140.034348 13924.69043 155.401627 1354.630005 158.0448 24179.539062 160.129425 1492.150024 218.092407 2315.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283517 PEPMASS=545.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-isoleucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(36)35-31(27(3)5-2)32(37)34-29(33(38)39)26-28-23-20-19-21-24-28/h19-21,23-24,27,29,31H,4-18,22,25-26H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/t27-,29-,31-/m0/s1 INCHIAUX=JFCGUQJWUOGKQU-JLHXZSQLSA-N PUBMED=AP_206.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283517 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283517 SCANS=6310 53.738838 1514.670044 64.669502 1639.079956 80.877243 1758.130005 92.546944 4679.580078 95.086502 2037.800049 107.086304 2076.439941 112.076187 3603.899902 129.102386 15529.009766 133.100967 1886.349976 135.117172 2250.600098 144.080505 2565.02002 147.117065 3502.580078 163.148392 3422.780029 175.145966 3890.98999 177.127319 2977.76001 179.08252 1850.76001 189.164001 4932.75 196.106766 2710.0 211.144379 3447.379883 227.178864 1850.949951 310.13855 2204.620117 387.921326 1972.119995 455.399353 3326.02002 481.379303 28841.599609 499.387482 3530.800049 545.437012 4393.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016283519 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_206.mzML:scan:2283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283519 SCANS=6311 50.122742 1621.72998 50.820499 1265.300049 51.9342 1347.719971 53.235031 1276.47998 55.446289 1448.939941 71.086433 1639.660034 88.11274 2995.969971 89.060226 3361.570068 92.546997 1768.900024 98.060501 2321.570068 99.081284 1614.880005 102.055428 3328.820068 104.417191 1622.22998 113.07135 10362.150391 115.460838 1444.680054 130.086548 4437.609863 133.086136 4127.939941 143.010712 1967.890015 155.118042 15031.259766 156.138367 19646.939453 172.075363 4870.839844 177.113297 2390.399902 177.404572 1885.209961 189.102112 17276.220703 198.123703 96248.59375 199.108322 3659.600098 199.127335 1681.449951 200.070053 4440.540039 217.097076 1745.150024 227.138962 3897.370117 244.16571 10960.919922 273.158752 3672.73999 277.549194 1959.150024 287.175446 5225.919922 290.207916 1800.380005 296.197083 13474.80957 342.2388 13933.150391 364.747223 1642.939941 388.259674 4418.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016283521 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283521 SCANS=6312 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283523 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_206.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283523 SCANS=6313 57.183941 1693.150024 66.517723 1841.310059 77.039581 5533.580078 79.054863 13464.240234 91.054649 20199.589844 92.546883 4829.990234 93.07045 26988.890625 94.376389 2214.52002 95.049683 7393.799805 103.054718 162513.734375 105.045319 2503.110107 107.049591 51557.511719 118.065407 2649.5 119.073662 2131.429932 120.081093 3436659.0 121.065071 2587.379883 131.049286 98169.09375 148.076035 2123.02002 149.05986 91693.09375 164.920624 3903.47998 166.086319 1768312.75 167.070038 2983.330078 224.545853 2222.600098 251.899734 2560.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016283525 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_206.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283525 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283525 SCANS=6314 83.62529 1567.5 84.60836 1388.48999 160.075684 4864.419922 188.068268 153042.3125 241.986145 1553.439941 251.498474 1617.660034 312.450562 1618.089966 320.110809 1562.72998 348.440735 1554.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016283526 PEPMASS=349.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-phenylalanine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)21-16(19(25)20-14-18(23)24)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1 INCHIAUX=VCMDJQPNZSOWKO-INIZCTEOSA-N PUBMED=AP_206.mzML:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283526 SCANS=6315 51.360722 1191.540039 52.72945 1293.23999 54.399269 1353.790039 55.018639 1401.130005 64.125702 1332.849976 67.367653 1284.119995 69.070427 1708.390015 72.96106 1587.199951 77.249092 1619.630005 81.070343 2571.97998 83.882446 1322.290039 88.112694 10130.049805 91.05468 1807.160034 92.553711 2753.919922 93.070442 3514.860107 93.666031 1433.209961 121.065048 84750.921875 129.022247 1504.699951 130.064819 3976.280029 138.091263 28138.119141 144.044327 2714.929932 144.080978 1718.47998 146.023666 14165.150391 146.059692 4664.109863 148.075562 3337.439941 149.132782 1635.670044 156.138275 12539.320312 160.075485 2696.22998 162.054855 19782.269531 167.143021 1842.359985 170.059265 3163.459961 174.054962 193477.296875 184.133209 16868.699219 188.034271 16163.669922 188.05069 1589.48999 188.054047 2135.290039 188.070724 25653.460938 190.086334 3765.350098 216.065552 43698.890625 234.076157 5127.720215 262.108154 10170.019531 264.930878 1930.660034 303.169983 26462.169922 303.201599 2372.699951 304.192261 2809.75 304.226929 40384.679688 311.87619 1568.550049 331.200195 2644.360107 349.245605 109901.382812 349.280579 6840.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016283528 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283528 SCANS=6316 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283530 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_206.mzML:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283530 SCANS=6317 53.48431 1028.439941 67.030434 1306.619995 70.065979 119985.992188 72.081413 2923.179932 74.024384 1769.160034 74.883263 1312.170044 80.390266 1214.969971 84.081306 1761.829956 86.097054 3070.52002 88.275978 1167.98999 90.055519 6659.27002 98.096786 1514.839966 99.231987 1333.819946 112.112793 3470.600098 116.070999 534020.6875 118.086777 1362.359985 122.027313 3094.469971 130.065399 3739.219971 136.575134 1373.920044 144.080795 1724.800049 151.98259 1808.140015 172.042297 1716.97998 204.01767 1671.369995 232.027756 3033.379883 273.160736 2282.0 274.760315 1417.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016283532 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283532 SCANS=6318 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283534 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283534 SCANS=6319 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283536 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_206.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283536 SCANS=6320 50.36953 1010.049988 51.759472 1230.969971 54.439129 1044.660034 56.19442 1151.47998 56.39658 1141.939941 56.902 1343.569946 61.77906 1368.51001 62.66663 1293.319946 73.798737 1312.01001 75.930656 1416.369995 83.021698 1673.339966 86.097137 26773.080078 89.584373 1486.310059 91.054932 8865.849609 95.049843 4995.169922 107.049683 1701.030029 116.965973 1761.72998 119.049492 22116.119141 121.065308 1514.050049 123.044273 33914.5 127.788696 1437.300049 129.139099 1956.459961 132.102051 27507.179688 136.075836 136458.734375 144.013611 6406.149902 144.997681 3951.040039 147.044174 19815.289062 165.054718 132626.796875 182.081268 138147.90625 203.489609 1484.959961 212.077835 1888.47998 214.091492 3057.949951 240.232849 3748.719971 261.545166 1930.290039 268.262878 2510.540039 313.321869 1617.969971 327.476807 1473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283538 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_206.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283538 SCANS=6321 50.888611 1494.140015 62.58675 1504.140015 63.506199 1220.790039 71.086357 13323.019531 80.030403 1404.540039 89.593132 1685.72998 90.29438 1475.98999 91.054741 11392.530273 93.070511 28072.640625 95.04969 6260.009766 99.081062 12887.070312 103.05481 16623.320312 110.155083 1573.890015 116.10759 3685.280029 121.065117 465302.34375 138.091431 49874.53125 142.12294 1476.310059 149.096237 22771.560547 165.054657 3100.51001 182.081085 8491.509766 193.086121 101108.851562 210.112579 99657.539062 222.265213 2016.25 236.164658 21426.539062 252.940979 1601.349976 264.195923 53083.03125 280.15448 43104.160156 308.185638 309629.75 325.244263 2505.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016283539 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283539 SCANS=6322 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283541 PEPMASS=390.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-12(2)18(23-17(24)8-9-28-3)19(25)22-16(20(26)27)10-13-11-21-15-7-5-4-6-14(13)15/h4-7,11-12,16,18,21H,8-10H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t16-,18-/m0/s1 INCHIAUX=ASZWOKHHIIFGPF-WMZOPIPTSA-N PUBMED=AP_206.mzML:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283541 SCANS=6323 53.874561 1174.51001 64.972557 1253.76001 92.552338 1834.339966 96.351669 1624.160034 101.557838 1717.72998 101.755219 1514.26001 103.195343 1467.380005 111.905457 1707.890015 116.050102 3814.350098 118.065804 3610.5 134.06076 2308.330078 144.044586 52643.230469 144.081161 3369.639893 152.057175 1610.050049 162.055054 9261.700195 169.904755 1719.880005 188.034332 155252.46875 216.065613 74741.382812 224.204712 1587.420044 268.136597 1745.359985 344.159882 17503.589844 377.511475 1790.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016283543 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-aspartate_L-valine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-4-5-6-7-8-9-10-11-12-16(23)21-15(19(25)26)13-17(24)22-18(14(2)3)20(27)28/h4,14-15,18H,1,5-13H2,2-3H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/p-1/t15-,18-/m0/s1 INCHIAUX=YEQWMZPGNGMTPD-YJBOKZPZSA-M PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283543 SCANS=6324 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283545 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_206.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283545 SCANS=6325 53.039391 1493.869995 59.81665 1312.780029 61.90897 1371.560059 64.585907 1402.579956 64.589279 1275.119995 69.070831 1660.530029 87.380493 1517.380005 91.054863 25597.0 93.070503 67468.609375 93.927223 1393.099976 95.049759 14166.160156 103.047691 2188.040039 103.054733 45010.550781 105.04512 4874.509766 107.53688 1672.849976 112.076118 22397.029297 121.065086 600746.9375 138.090561 1835.160034 140.613251 1628.77002 149.096359 12314.639648 164.07077 6434.990234 190.274551 1702.140015 193.085815 35521.308594 210.112549 5841.22998 232.132828 22957.960938 260.162811 2928.76001 276.122864 9403.389648 286.676819 1791.829956 304.154205 433885.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016283547 PEPMASS=325.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_206.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283547 SCANS=6326 52.58617 1158.01001 59.42976 1198.170044 61.65567 1116.030029 83.142509 1341.5 101.952843 1411.790039 114.101677 1582.680054 130.065247 5643.839844 140.40654 1426.23999 144.081375 6009.310059 154.065109 3460.919922 158.060104 42753.859375 158.096436 1436.199951 170.060181 5194.629883 172.075638 44700.71875 174.055054 14604.94043 186.091629 3940.870117 200.070633 64626.941406 200.107285 5167.700195 218.081406 4080.98999 228.102188 2645.060059 239.023895 1520.709961 244.059631 1715.640015 246.113388 3175.149902 262.07193 8158.089844 272.091675 4689.379883 279.109985 1932.339966 290.100739 2040.859985 308.112305 9574.19043 310.060028 1741.170044 325.117706 3278.22998 348.58783 1953.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016283549 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_206.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283549 SCANS=6327 53.23111 1148.800049 69.070686 6765.009766 71.04995 15881.259766 74.780632 1212.910034 76.360703 1251.060059 82.065727 2065.919922 84.08123 1838.5 86.096962 4574.709961 87.465721 1345.530029 90.055473 5510.669922 90.977303 2273.560059 98.060654 7213.810059 99.044579 177139.96875 102.055077 4454.100098 108.581421 1268.0 110.060387 16989.699219 112.076103 19930.650391 129.102386 92952.789062 130.086548 2056.659912 144.080551 3102.560059 158.117462 4344.029785 166.122665 5563.410156 175.144073 12655.870117 176.071259 1949.410034 177.838593 1714.329956 181.133545 14096.44043 199.080017 1385.819946 208.954147 2592.129883 209.128418 182819.234375 227.138916 112917.84375 228.158524 2172.850098 255.170837 11656.150391 258.167114 1458.920044 273.123352 2794.669922 273.182465 1922.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016283551 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_206.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283551 SCANS=6328 60.49453 1403.119995 72.657852 1228.569946 73.429993 1233.400024 73.591179 1138.839966 81.059357 1359.640015 90.977226 6253.740234 100.273422 1337.079956 106.529083 1586.98999 121.065033 2016.790039 127.07592 1427.560059 141.473251 1242.640015 157.983337 1514.699951 158.96431 4644.290039 195.092422 1730.890015 223.384933 1275.869995 225.743469 1803.829956 235.767029 1475.130005 277.152313 128374.992188 295.162903 113566.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016283552 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_206.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283552 SCANS=6329 53.959721 1184.040039 57.982979 1225.349976 69.070633 9312.55957 84.045059 6657.97998 84.081741 1899.530029 86.097099 321773.0625 112.039711 4150.720215 118.260857 1447.569946 132.102051 344471.53125 137.416382 1433.349976 140.034348 13924.69043 155.401627 1354.630005 158.0448 24179.539062 160.129425 1492.150024 218.092407 2315.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283554 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(15-11(16)5-6-20-4)12(17)14-9(3)13(18)19/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=ZYDANUUPVLIHDL-UWVGGRQHSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283554 SCANS=6330 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283556 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_206.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283556 SCANS=6331 50.36953 1010.049988 51.759472 1230.969971 54.439129 1044.660034 56.19442 1151.47998 56.39658 1141.939941 56.902 1343.569946 61.77906 1368.51001 62.66663 1293.319946 73.798737 1312.01001 75.930656 1416.369995 83.021698 1673.339966 86.097137 26773.080078 89.584373 1486.310059 91.054932 8865.849609 95.049843 4995.169922 107.049683 1701.030029 116.965973 1761.72998 119.049492 22116.119141 121.065308 1514.050049 123.044273 33914.5 127.788696 1437.300049 129.139099 1956.459961 132.102051 27507.179688 136.075836 136458.734375 144.013611 6406.149902 144.997681 3951.040039 147.044174 19815.289062 165.054718 132626.796875 182.081268 138147.90625 203.489609 1484.959961 212.077835 1888.47998 214.091492 3057.949951 240.232849 3748.719971 261.545166 1930.290039 268.262878 2510.540039 313.321869 1617.969971 327.476807 1473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283558 PEPMASS=390.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tryptophan_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-12(2)18(20(26)27)23-19(25)16(22-17(24)8-9-28-3)10-13-11-21-15-7-5-4-6-14(13)15/h4-7,11-12,16,18,21H,8-10H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t16-,18-/m0/s1 INCHIAUX=CYVXEFILFNVRRK-WMZOPIPTSA-N PUBMED=AP_206.mzML:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283558 SCANS=6332 53.874561 1174.51001 64.972557 1253.76001 92.552338 1834.339966 96.351669 1624.160034 101.557838 1717.72998 101.755219 1514.26001 103.195343 1467.380005 111.905457 1707.890015 116.050102 3814.350098 118.065804 3610.5 134.06076 2308.330078 144.044586 52643.230469 144.081161 3369.639893 152.057175 1610.050049 162.055054 9261.700195 169.904755 1719.880005 188.034332 155252.46875 216.065613 74741.382812 224.204712 1587.420044 268.136597 1745.359985 344.159882 17503.589844 377.511475 1790.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016283560 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283560 SCANS=6333 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283562 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_206.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283562 SCANS=6334 53.23111 1148.800049 69.070686 6765.009766 71.04995 15881.259766 74.780632 1212.910034 76.360703 1251.060059 82.065727 2065.919922 84.08123 1838.5 86.096962 4574.709961 87.465721 1345.530029 90.055473 5510.669922 90.977303 2273.560059 98.060654 7213.810059 99.044579 177139.96875 102.055077 4454.100098 108.581421 1268.0 110.060387 16989.699219 112.076103 19930.650391 129.102386 92952.789062 130.086548 2056.659912 144.080551 3102.560059 158.117462 4344.029785 166.122665 5563.410156 175.144073 12655.870117 176.071259 1949.410034 177.838593 1714.329956 181.133545 14096.44043 199.080017 1385.819946 208.954147 2592.129883 209.128418 182819.234375 227.138916 112917.84375 228.158524 2172.850098 255.170837 11656.150391 258.167114 1458.920044 273.123352 2794.669922 273.182465 1922.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016283564 PEPMASS=295.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_206.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283564 SCANS=6335 60.49453 1403.119995 72.657852 1228.569946 73.429993 1233.400024 73.591179 1138.839966 81.059357 1359.640015 90.977226 6253.740234 100.273422 1337.079956 106.529083 1586.98999 121.065033 2016.790039 127.07592 1427.560059 141.473251 1242.640015 157.983337 1514.699951 158.96431 4644.290039 195.092422 1730.890015 223.384933 1275.869995 225.743469 1803.829956 235.767029 1475.130005 277.152313 128374.992188 295.162903 113566.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016283566 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_206.mzML:scan:2283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283566 SCANS=6336 50.122742 1621.72998 50.820499 1265.300049 51.9342 1347.719971 53.235031 1276.47998 55.446289 1448.939941 71.086433 1639.660034 88.11274 2995.969971 89.060226 3361.570068 92.546997 1768.900024 98.060501 2321.570068 99.081284 1614.880005 102.055428 3328.820068 104.417191 1622.22998 113.07135 10362.150391 115.460838 1444.680054 130.086548 4437.609863 133.086136 4127.939941 143.010712 1967.890015 155.118042 15031.259766 156.138367 19646.939453 172.075363 4870.839844 177.113297 2390.399902 177.404572 1885.209961 189.102112 17276.220703 198.123703 96248.59375 199.108322 3659.600098 199.127335 1681.449951 200.070053 4440.540039 217.097076 1745.150024 227.138962 3897.370117 244.16571 10960.919922 273.158752 3672.73999 277.549194 1959.150024 287.175446 5225.919922 290.207916 1800.380005 296.197083 13474.80957 342.2388 13933.150391 364.747223 1642.939941 388.259674 4418.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016283568 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_206.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283568 SCANS=6337 50.36953 1010.049988 51.759472 1230.969971 54.439129 1044.660034 56.19442 1151.47998 56.39658 1141.939941 56.902 1343.569946 61.77906 1368.51001 62.66663 1293.319946 73.798737 1312.01001 75.930656 1416.369995 83.021698 1673.339966 86.097137 26773.080078 89.584373 1486.310059 91.054932 8865.849609 95.049843 4995.169922 107.049683 1701.030029 116.965973 1761.72998 119.049492 22116.119141 121.065308 1514.050049 123.044273 33914.5 127.788696 1437.300049 129.139099 1956.459961 132.102051 27507.179688 136.075836 136458.734375 144.013611 6406.149902 144.997681 3951.040039 147.044174 19815.289062 165.054718 132626.796875 182.081268 138147.90625 203.489609 1484.959961 212.077835 1888.47998 214.091492 3057.949951 240.232849 3748.719971 261.545166 1930.290039 268.262878 2510.540039 313.321869 1617.969971 327.476807 1473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283569 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-17(21(28)29)13-11-12-15-22/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=CLPWTEAZYQMYJF-AOIWGVFYSA-N PUBMED=AP_206.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283569 SCANS=6338 50.989601 1426.48999 54.43602 1313.890015 66.830399 1405.119995 67.055168 1528.47998 74.024803 1890.589966 83.498032 1624.77002 98.060539 2570.080078 102.055687 8228.200195 113.071114 3699.25 119.086029 13358.450195 120.089546 8787.280273 121.065277 2158.709961 127.112061 3713.830078 127.823738 1666.369995 130.086349 5253.240234 144.081055 5062.490234 144.100891 1567.719971 145.083969 2826.209961 155.118332 9805.480469 184.1698 8018.160156 193.796295 1493.089966 198.123703 51567.710938 204.300751 1383.949951 217.939896 1629.400024 224.574753 2059.709961 227.139084 2965.530029 244.165253 12175.530273 281.222137 2019.530029 287.151062 1847.51001 290.207153 6203.600098 298.030243 2001.72998 324.228088 31479.699219 339.246307 1649.47998 349.710693 1963.930054 370.269836 7246.640137 416.361847 9802.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016283571 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_206.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283571 SCANS=6339 50.888088 2174.76001 53.039619 7714.029785 65.039627 3229.219971 75.653671 2777.649902 77.039581 10246.55957 91.054817 115817.257812 93.070473 296220.375 95.04969 49326.460938 103.054733 169649.625 105.044868 16312.519531 105.070007 6565.169922 107.049461 7595.580078 107.544983 3031.02002 119.049423 21138.880859 120.056892 4481.0 120.395348 3429.659912 121.065102 4119075.5 134.059998 3810.919922 135.043869 15723.459961 135.067261 5684.689941 136.077301 3490.189941 146.060181 77101.21875 147.043915 24381.490234 147.080109 5237.299805 149.096191 214036.71875 150.228607 3155.540039 163.062637 5846.529785 163.075821 4179.689941 164.070572 1739644.875 165.054642 89204.59375 174.091019 6612.959961 192.101913 174570.09375 193.085983 485182.8125 198.184265 4739.939941 208.060471 304134.21875 219.416977 3454.01001 226.072037 17176.509766 236.091705 2915217.25 238.14267 4628.689941 254.101837 15619.540039 282.105377 5199.890137 282.133789 56999.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016283573 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_206.mzML:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283573 SCANS=6340 66.258926 1264.22998 75.027939 1377.72998 76.141129 1575.48999 84.97435 1392.469971 89.060493 7084.359863 90.437393 1556.719971 91.659554 1451.920044 98.984718 2867.350098 133.085922 8726.860352 143.060852 3639.399902 144.044449 77956.953125 144.080688 2587.169922 146.060135 4856.410156 162.054749 1957.790039 168.823532 1606.349976 171.055374 5059.27002 174.054871 4821.850098 177.112946 1574.0 187.050217 15613.860352 199.050308 146530.5625 217.060379 3800.52002 240.232971 3678.449951 241.235687 17466.970703 255.113052 17974.220703 272.138458 2170.850098 298.118835 37591.21875 327.202759 2447.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016283575 PEPMASS=349.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)20-14-18(23)21-16(19(24)25)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=WFADRWVXQWSRHO-INIZCTEOSA-N PUBMED=AP_206.mzML:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283575 SCANS=6341 51.360722 1191.540039 52.72945 1293.23999 54.399269 1353.790039 55.018639 1401.130005 64.125702 1332.849976 67.367653 1284.119995 69.070427 1708.390015 72.96106 1587.199951 77.249092 1619.630005 81.070343 2571.97998 83.882446 1322.290039 88.112694 10130.049805 91.05468 1807.160034 92.553711 2753.919922 93.070442 3514.860107 93.666031 1433.209961 121.065048 84750.921875 129.022247 1504.699951 130.064819 3976.280029 138.091263 28138.119141 144.044327 2714.929932 144.080978 1718.47998 146.023666 14165.150391 146.059692 4664.109863 148.075562 3337.439941 149.132782 1635.670044 156.138275 12539.320312 160.075485 2696.22998 162.054855 19782.269531 167.143021 1842.359985 170.059265 3163.459961 174.054962 193477.296875 184.133209 16868.699219 188.034271 16163.669922 188.05069 1589.48999 188.054047 2135.290039 188.070724 25653.460938 190.086334 3765.350098 216.065552 43698.890625 234.076157 5127.720215 262.108154 10170.019531 264.930878 1930.660034 303.169983 26462.169922 303.201599 2372.699951 304.192261 2809.75 304.226929 40384.679688 311.87619 1568.550049 331.200195 2644.360107 349.245605 109901.382812 349.280579 6840.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016283576 PEPMASS=390.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tryptophan_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-11(2)18(20(27)28)23-19(26)16(22-17(25)8-12(3)24)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t12?,16-,18-/m0/s1 INCHIAUX=UOHIRFHWVKWECV-YSAJCMGZSA-N PUBMED=AP_206.mzML:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283576 SCANS=6342 53.874561 1174.51001 64.972557 1253.76001 92.552338 1834.339966 96.351669 1624.160034 101.557838 1717.72998 101.755219 1514.26001 103.195343 1467.380005 111.905457 1707.890015 116.050102 3814.350098 118.065804 3610.5 134.06076 2308.330078 144.044586 52643.230469 144.081161 3369.639893 152.057175 1610.050049 162.055054 9261.700195 169.904755 1719.880005 188.034332 155252.46875 216.065613 74741.382812 224.204712 1587.420044 268.136597 1745.359985 344.159882 17503.589844 377.511475 1790.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016283578 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_206.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283578 SCANS=6343 57.183941 1693.150024 66.517723 1841.310059 77.039581 5533.580078 79.054863 13464.240234 91.054649 20199.589844 92.546883 4829.990234 93.07045 26988.890625 94.376389 2214.52002 95.049683 7393.799805 103.054718 162513.734375 105.045319 2503.110107 107.049591 51557.511719 118.065407 2649.5 119.073662 2131.429932 120.081093 3436659.0 121.065071 2587.379883 131.049286 98169.09375 148.076035 2123.02002 149.05986 91693.09375 164.920624 3903.47998 166.086319 1768312.75 167.070038 2983.330078 224.545853 2222.600098 251.899734 2560.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016283580 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_206.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283580 SCANS=6344 83.62529 1567.5 84.60836 1388.48999 160.075684 4864.419922 188.068268 153042.3125 241.986145 1553.439941 251.498474 1617.660034 312.450562 1618.089966 320.110809 1562.72998 348.440735 1554.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016283582 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_206.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283582 SCANS=6345 53.039391 1493.869995 59.81665 1312.780029 61.90897 1371.560059 64.585907 1402.579956 64.589279 1275.119995 69.070831 1660.530029 87.380493 1517.380005 91.054863 25597.0 93.070503 67468.609375 93.927223 1393.099976 95.049759 14166.160156 103.047691 2188.040039 103.054733 45010.550781 105.04512 4874.509766 107.53688 1672.849976 112.076118 22397.029297 121.065086 600746.9375 138.090561 1835.160034 140.613251 1628.77002 149.096359 12314.639648 164.07077 6434.990234 190.274551 1702.140015 193.085815 35521.308594 210.112549 5841.22998 232.132828 22957.960938 260.162811 2928.76001 276.122864 9403.389648 286.676819 1791.829956 304.154205 433885.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016283584 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283584 SCANS=6346 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283586 PEPMASS=325.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_206.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283586 SCANS=6347 52.58617 1158.01001 59.42976 1198.170044 61.65567 1116.030029 83.142509 1341.5 101.952843 1411.790039 114.101677 1582.680054 130.065247 5643.839844 140.40654 1426.23999 144.081375 6009.310059 154.065109 3460.919922 158.060104 42753.859375 158.096436 1436.199951 170.060181 5194.629883 172.075638 44700.71875 174.055054 14604.94043 186.091629 3940.870117 200.070633 64626.941406 200.107285 5167.700195 218.081406 4080.98999 228.102188 2645.060059 239.023895 1520.709961 244.059631 1715.640015 246.113388 3175.149902 262.07193 8158.089844 272.091675 4689.379883 279.109985 1932.339966 290.100739 2040.859985 308.112305 9574.19043 310.060028 1741.170044 325.117706 3278.22998 348.58783 1953.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016283588 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283588 SCANS=6348 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283590 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283590 SCANS=6349 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283591 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-aspartic acid_L-valine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H34N2O6/c1-4-5-6-7-8-9-10-11-12-16(23)21-15(13-17(24)25)19(26)22-18(14(2)3)20(27)28/h4,14-15,18H,1,5-13H2,2-3H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/t15-,18-/m0/s1 INCHIAUX=DDZDLIVDMPPQFM-YJBOKZPZSA-N PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283591 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283591 SCANS=6350 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283594 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_206.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283594 SCANS=6351 50.36953 1010.049988 51.759472 1230.969971 54.439129 1044.660034 56.19442 1151.47998 56.39658 1141.939941 56.902 1343.569946 61.77906 1368.51001 62.66663 1293.319946 73.798737 1312.01001 75.930656 1416.369995 83.021698 1673.339966 86.097137 26773.080078 89.584373 1486.310059 91.054932 8865.849609 95.049843 4995.169922 107.049683 1701.030029 116.965973 1761.72998 119.049492 22116.119141 121.065308 1514.050049 123.044273 33914.5 127.788696 1437.300049 129.139099 1956.459961 132.102051 27507.179688 136.075836 136458.734375 144.013611 6406.149902 144.997681 3951.040039 147.044174 19815.289062 165.054718 132626.796875 182.081268 138147.90625 203.489609 1484.959961 212.077835 1888.47998 214.091492 3057.949951 240.232849 3748.719971 261.545166 1930.290039 268.262878 2510.540039 313.321869 1617.969971 327.476807 1473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283595 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283595 SCANS=6352 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283597 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283597 SCANS=6353 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283599 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283599 SCANS=6354 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283601 PEPMASS=328.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tryptophan_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)20-14(17(24)19-10-16(22)23)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1 INCHIAUX=OCGMFNCAVUGKLQ-AWEZNQCLSA-N PUBMED=AP_206.mzML:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283601 SCANS=6355 56.060741 1194.5 64.488853 1371.02002 95.06086 2337.080078 103.33371 1371.410034 114.911453 1470.47998 125.704742 1489.939941 128.311844 1317.790039 130.065399 3666.409912 133.661926 1660.829956 157.076111 32104.880859 160.076035 8975.150391 170.059891 1663.780029 185.070969 40367.390625 187.086929 3413.77002 213.065338 15391.139648 213.207596 1749.050049 221.107086 2905.560059 222.078384 3164.639893 223.084824 2997.01001 224.094315 2306.879883 225.102386 26346.119141 227.2202 2233.47998 233.094055 2318.679932 236.093735 4583.169922 237.102295 47668.011719 238.107193 5503.140137 239.113968 2570.27002 248.096786 2675.649902 248.118042 58506.160156 249.078278 1052.930054 249.10228 28553.050781 250.096725 2482.409912 253.096344 6095.049805 253.11972 2153.689941 254.104279 2854.669922 254.128693 37210.039062 264.112579 5747.299805 265.121613 15657.080078 266.128662 92013.9375 280.145294 2715.810059 281.093079 3243.439941 282.150116 8264.650391 292.107025 5074.149902 310.1185 139082.03125 328.128296 59824.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016283603 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283603 SCANS=6356 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283605 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_206.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283605 SCANS=6357 50.386391 1358.97998 50.550079 994.450012 60.056419 3046.01001 70.06604 7442.25 72.081734 10499.049805 73.374321 1160.170044 74.024406 2480.699951 77.622276 1271.430054 77.626617 1316.939941 84.081413 8508.089844 92.033813 1276.150024 92.553818 2571.419922 95.060966 3063.300049 98.097008 6800.740234 102.055237 9966.879883 108.727539 1604.569946 110.09687 3232.72998 114.05526 4432.620117 114.085213 1245.650024 114.102661 4798.439941 116.070938 15736.5 127.123009 1690.98999 130.08638 12485.179688 131.129181 6910.200195 134.042099 1644.280029 142.086288 38358.359375 144.081406 1848.98999 144.101868 18081.699219 149.079361 1530.449951 153.103104 1682.280029 160.075714 1749.47998 180.433899 1451.030029 187.143967 52862.179688 199.143799 3594.330078 209.868484 1413.030029 213.125854 1290.609985 213.160599 1736.829956 223.067123 2967.790039 237.581848 4114.540039 256.165222 2879.26001 302.20697 33472.039062 302.241425 2119.889893 302.643494 4040.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016283607 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_206.mzML:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283607 SCANS=6358 53.48431 1028.439941 67.030434 1306.619995 70.065979 119985.992188 72.081413 2923.179932 74.024384 1769.160034 74.883263 1312.170044 80.390266 1214.969971 84.081306 1761.829956 86.097054 3070.52002 88.275978 1167.98999 90.055519 6659.27002 98.096786 1514.839966 99.231987 1333.819946 112.112793 3470.600098 116.070999 534020.6875 118.086777 1362.359985 122.027313 3094.469971 130.065399 3739.219971 136.575134 1373.920044 144.080795 1724.800049 151.98259 1808.140015 172.042297 1716.97998 204.01767 1671.369995 232.027756 3033.379883 273.160736 2282.0 274.760315 1417.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016283608 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=HAJPXGRMBKMAOZ-ABRBJEARSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283608 SCANS=6359 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283610 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_206.mzML:scan:2283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283610 SCANS=6360 50.122742 1621.72998 50.820499 1265.300049 51.9342 1347.719971 53.235031 1276.47998 55.446289 1448.939941 71.086433 1639.660034 88.11274 2995.969971 89.060226 3361.570068 92.546997 1768.900024 98.060501 2321.570068 99.081284 1614.880005 102.055428 3328.820068 104.417191 1622.22998 113.07135 10362.150391 115.460838 1444.680054 130.086548 4437.609863 133.086136 4127.939941 143.010712 1967.890015 155.118042 15031.259766 156.138367 19646.939453 172.075363 4870.839844 177.113297 2390.399902 177.404572 1885.209961 189.102112 17276.220703 198.123703 96248.59375 199.108322 3659.600098 199.127335 1681.449951 200.070053 4440.540039 217.097076 1745.150024 227.138962 3897.370117 244.16571 10960.919922 273.158752 3672.73999 277.549194 1959.150024 287.175446 5225.919922 290.207916 1800.380005 296.197083 13474.80957 342.2388 13933.150391 364.747223 1642.939941 388.259674 4418.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016283613 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_206.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283613 SCANS=6361 53.23111 1148.800049 69.070686 6765.009766 71.04995 15881.259766 74.780632 1212.910034 76.360703 1251.060059 82.065727 2065.919922 84.08123 1838.5 86.096962 4574.709961 87.465721 1345.530029 90.055473 5510.669922 90.977303 2273.560059 98.060654 7213.810059 99.044579 177139.96875 102.055077 4454.100098 108.581421 1268.0 110.060387 16989.699219 112.076103 19930.650391 129.102386 92952.789062 130.086548 2056.659912 144.080551 3102.560059 158.117462 4344.029785 166.122665 5563.410156 175.144073 12655.870117 176.071259 1949.410034 177.838593 1714.329956 181.133545 14096.44043 199.080017 1385.819946 208.954147 2592.129883 209.128418 182819.234375 227.138916 112917.84375 228.158524 2172.850098 255.170837 11656.150391 258.167114 1458.920044 273.123352 2794.669922 273.182465 1922.670044 END IONS BEGIN IONS TITLE=CCMSLIB00016283614 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283614 SCANS=6362 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283616 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283616 SCANS=6363 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283618 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283618 SCANS=6364 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283620 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283620 SCANS=6365 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283622 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_206.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283622 SCANS=6366 57.183941 1693.150024 66.517723 1841.310059 77.039581 5533.580078 79.054863 13464.240234 91.054649 20199.589844 92.546883 4829.990234 93.07045 26988.890625 94.376389 2214.52002 95.049683 7393.799805 103.054718 162513.734375 105.045319 2503.110107 107.049591 51557.511719 118.065407 2649.5 119.073662 2131.429932 120.081093 3436659.0 121.065071 2587.379883 131.049286 98169.09375 148.076035 2123.02002 149.05986 91693.09375 164.920624 3903.47998 166.086319 1768312.75 167.070038 2983.330078 224.545853 2222.600098 251.899734 2560.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016283624 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_206.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283624 SCANS=6367 83.62529 1567.5 84.60836 1388.48999 160.075684 4864.419922 188.068268 153042.3125 241.986145 1553.439941 251.498474 1617.660034 312.450562 1618.089966 320.110809 1562.72998 348.440735 1554.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016283625 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_206.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283625 SCANS=6368 53.959721 1184.040039 57.982979 1225.349976 69.070633 9312.55957 84.045059 6657.97998 84.081741 1899.530029 86.097099 321773.0625 112.039711 4150.720215 118.260857 1447.569946 132.102051 344471.53125 137.416382 1433.349976 140.034348 13924.69043 155.401627 1354.630005 158.0448 24179.539062 160.129425 1492.150024 218.092407 2315.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283627 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283627 SCANS=6369 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283629 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_206.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283629 SCANS=6370 50.888611 1494.140015 62.58675 1504.140015 63.506199 1220.790039 71.086357 13323.019531 80.030403 1404.540039 89.593132 1685.72998 90.29438 1475.98999 91.054741 11392.530273 93.070511 28072.640625 95.04969 6260.009766 99.081062 12887.070312 103.05481 16623.320312 110.155083 1573.890015 116.10759 3685.280029 121.065117 465302.34375 138.091431 49874.53125 142.12294 1476.310059 149.096237 22771.560547 165.054657 3100.51001 182.081085 8491.509766 193.086121 101108.851562 210.112579 99657.539062 222.265213 2016.25 236.164658 21426.539062 252.940979 1601.349976 264.195923 53083.03125 280.15448 43104.160156 308.185638 309629.75 325.244263 2505.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016283631 PEPMASS=390.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-11(2)18(23-17(25)8-12(3)24)19(26)22-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t12?,16-,18-/m0/s1 INCHIAUX=MAKFMGISDWVNJN-YSAJCMGZSA-N PUBMED=AP_206.mzML:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283631 SCANS=6371 53.874561 1174.51001 64.972557 1253.76001 92.552338 1834.339966 96.351669 1624.160034 101.557838 1717.72998 101.755219 1514.26001 103.195343 1467.380005 111.905457 1707.890015 116.050102 3814.350098 118.065804 3610.5 134.06076 2308.330078 144.044586 52643.230469 144.081161 3369.639893 152.057175 1610.050049 162.055054 9261.700195 169.904755 1719.880005 188.034332 155252.46875 216.065613 74741.382812 224.204712 1587.420044 268.136597 1745.359985 344.159882 17503.589844 377.511475 1790.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016283633 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_206.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283633 SCANS=6372 50.36953 1010.049988 51.759472 1230.969971 54.439129 1044.660034 56.19442 1151.47998 56.39658 1141.939941 56.902 1343.569946 61.77906 1368.51001 62.66663 1293.319946 73.798737 1312.01001 75.930656 1416.369995 83.021698 1673.339966 86.097137 26773.080078 89.584373 1486.310059 91.054932 8865.849609 95.049843 4995.169922 107.049683 1701.030029 116.965973 1761.72998 119.049492 22116.119141 121.065308 1514.050049 123.044273 33914.5 127.788696 1437.300049 129.139099 1956.459961 132.102051 27507.179688 136.075836 136458.734375 144.013611 6406.149902 144.997681 3951.040039 147.044174 19815.289062 165.054718 132626.796875 182.081268 138147.90625 203.489609 1484.959961 212.077835 1888.47998 214.091492 3057.949951 240.232849 3748.719971 261.545166 1930.290039 268.262878 2510.540039 313.321869 1617.969971 327.476807 1473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283635 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_206.mzML:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283635 SCANS=6373 54.485298 1216.97998 62.326462 1494.219971 71.049797 1863.170044 91.86071 1367.900024 95.060768 2952.820068 98.060547 1705.579956 99.044563 13565.049805 116.05014 2853.120117 116.070976 5535.839844 118.065102 2965.060059 134.059586 3503.219971 144.04454 51484.378906 151.096527 2188.399902 162.055496 8473.929688 162.091827 1883.290039 166.122665 2864.47998 183.149231 2339.830078 188.034271 240517.625 216.065491 176960.046875 220.366425 1551.369995 234.076096 44109.339844 238.2173 3457.97998 298.05545 1624.609985 349.24588 122488.65625 349.282959 13201.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016283637 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_206.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283637 SCANS=6374 54.93401 1478.22998 55.62291 1174.920044 56.203121 1073.939941 75.068024 1379.790039 84.081573 5337.049805 85.076843 1234.800049 91.054848 36028.851562 95.049721 15030.759766 95.060944 1738.790039 98.956207 2358.689941 103.054657 3307.570068 107.04982 2117.939941 109.064781 1987.099976 116.966507 12625.790039 117.057533 1424.880005 118.06543 2810.610107 119.049477 75127.117188 121.065086 2467.01001 123.044327 121978.953125 136.075806 361666.03125 137.060013 1740.849976 137.989273 3864.77002 139.982071 2983.580078 141.99794 4252.509766 144.065475 5241.830078 147.044098 53409.898438 153.998108 4627.509766 161.071381 1722.609985 165.054703 283115.0 169.992538 2010.310059 172.008362 147614.5625 173.98764 6087.540039 182.081253 212390.171875 186.995453 5136.910156 200.003372 152255.90625 213.916016 1447.300049 217.417831 1458.790039 223.019135 3750.280029 227.050354 4245.649902 237.123444 14550.549805 255.044952 6673.939941 255.132767 5422.569824 255.254028 2487.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016283639 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_206.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283639 SCANS=6375 50.888611 1494.140015 62.58675 1504.140015 63.506199 1220.790039 71.086357 13323.019531 80.030403 1404.540039 89.593132 1685.72998 90.29438 1475.98999 91.054741 11392.530273 93.070511 28072.640625 95.04969 6260.009766 99.081062 12887.070312 103.05481 16623.320312 110.155083 1573.890015 116.10759 3685.280029 121.065117 465302.34375 138.091431 49874.53125 142.12294 1476.310059 149.096237 22771.560547 165.054657 3100.51001 182.081085 8491.509766 193.086121 101108.851562 210.112579 99657.539062 222.265213 2016.25 236.164658 21426.539062 252.940979 1601.349976 264.195923 53083.03125 280.15448 43104.160156 308.185638 309629.75 325.244263 2505.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016283641 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283641 SCANS=6376 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283642 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283642 SCANS=6377 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283644 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283644 SCANS=6378 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283646 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_206.mzML:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283646 SCANS=6379 53.48431 1028.439941 67.030434 1306.619995 70.065979 119985.992188 72.081413 2923.179932 74.024384 1769.160034 74.883263 1312.170044 80.390266 1214.969971 84.081306 1761.829956 86.097054 3070.52002 88.275978 1167.98999 90.055519 6659.27002 98.096786 1514.839966 99.231987 1333.819946 112.112793 3470.600098 116.070999 534020.6875 118.086777 1362.359985 122.027313 3094.469971 130.065399 3739.219971 136.575134 1373.920044 144.080795 1724.800049 151.98259 1808.140015 172.042297 1716.97998 204.01767 1671.369995 232.027756 3033.379883 273.160736 2282.0 274.760315 1417.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016283648 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-valine_L-aspartic acid (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C20H34N2O6/c1-4-5-6-7-8-9-10-11-12-16(23)22-18(14(2)3)19(26)21-15(20(27)28)13-17(24)25/h4,14-15,18H,1,5-13H2,2-3H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t15-,18-/m0/s1 INCHIAUX=GWQPDJPEFGRVFO-YJBOKZPZSA-N PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283648 SCANS=6380 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283650 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283650 SCANS=6381 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283652 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283652 SCANS=6382 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283654 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_206.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283654 SCANS=6383 53.209358 1506.209961 54.12125 1375.339966 73.773643 1743.969971 77.039597 1921.98999 78.473557 1483.099976 84.081551 10038.700195 86.097076 11857.120117 90.238297 1708.069946 91.05484 52283.539062 91.42804 1664.089966 92.553078 2602.689941 95.049713 19338.849609 103.055023 2200.469971 107.049713 4088.090088 109.064827 1975.209961 118.065567 3459.610107 119.049469 104015.226562 121.065002 4853.379883 123.044319 177046.609375 130.086365 3613.080078 132.101913 2141.01001 136.000397 1734.099976 136.075806 555631.5 137.060165 2091.639893 147.044174 83919.171875 147.112381 3617.100098 158.026962 2160.340088 160.075989 4542.129883 165.054718 492138.34375 172.075241 9780.030273 173.140182 3020.780029 175.052185 2600.790039 182.081253 510979.0625 188.036819 2714.419922 189.102539 3041.879883 200.070282 4899.470215 204.03244 4909.040039 217.097198 3070.639893 232.026718 3545.219971 245.56691 1845.640015 247.045593 2908.5 289.122192 9416.089844 299.104462 4582.959961 317.116089 25469.699219 346.174591 7900.459961 363.204376 11040.990234 370.159119 2191.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016283656 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_206.mzML:scan:2168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283656 SCANS=6384 52.431831 1282.670044 64.736267 1373.310059 73.478783 1466.670044 84.107986 1184.859985 91.662399 1296.719971 115.054558 6132.600098 117.057709 2909.530029 132.081314 10778.830078 142.065598 1669.410034 144.142136 1564.640015 146.059937 2374.100098 148.075684 4375.930176 158.059586 2587.090088 159.067245 8085.02002 160.075714 111948.96875 175.086746 8071.080078 185.070435 2760.550049 188.106796 13713.320312 202.073868 6715.839844 203.081512 81153.828125 204.06636 2570.149902 225.949326 1336.140015 231.112885 14682.929688 232.073181 2820.340088 232.096756 46656.960938 275.102753 14850.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016283658 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_206.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283658 SCANS=6385 50.888611 1494.140015 62.58675 1504.140015 63.506199 1220.790039 71.086357 13323.019531 80.030403 1404.540039 89.593132 1685.72998 90.29438 1475.98999 91.054741 11392.530273 93.070511 28072.640625 95.04969 6260.009766 99.081062 12887.070312 103.05481 16623.320312 110.155083 1573.890015 116.10759 3685.280029 121.065117 465302.34375 138.091431 49874.53125 142.12294 1476.310059 149.096237 22771.560547 165.054657 3100.51001 182.081085 8491.509766 193.086121 101108.851562 210.112579 99657.539062 222.265213 2016.25 236.164658 21426.539062 252.940979 1601.349976 264.195923 53083.03125 280.15448 43104.160156 308.185638 309629.75 325.244263 2505.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016283660 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283660 SCANS=6386 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283661 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283661 SCANS=6387 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283663 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_206.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283663 SCANS=6388 55.055141 3212.290039 56.050251 4558.169922 58.065819 3336.909912 67.054771 2115.340088 68.050201 3670.629883 69.034203 1340.410034 69.070602 2399.919922 70.065971 39232.859375 70.073769 1456.5 72.081612 13324.830078 74.020729 2059.669922 74.024467 25044.169922 81.070168 2286.540039 82.065643 2585.429932 84.045158 1952.680054 84.081413 12566.030273 89.173691 1885.180054 96.045082 3425.800049 96.081123 4007.870117 98.060799 7002.529785 98.096863 17432.199219 100.112473 8348.049805 102.049011 2675.47998 102.055443 44052.078125 108.081001 3492.629883 110.096809 99687.539062 112.076157 3993.340088 114.055344 13414.070312 116.07093 99169.617188 124.075821 3633.25 128.070831 20988.869141 129.065994 3441.139893 129.103165 1737.550049 130.086319 5781.620117 136.075684 4086.969971 138.127563 3604.870117 142.086365 144941.71875 144.101974 169603.09375 146.044891 6310.069824 153.10228 75175.742188 154.086182 16599.509766 157.097565 1827.73999 160.07515 2191.290039 170.153336 2085.709961 174.075928 9212.799805 179.081467 29091.330078 181.133087 12735.200195 182.117676 46156.300781 197.092453 7946.560059 199.143967 32302.849609 202.10704 6617.330078 223.143723 3581.449951 224.147781 6801.299805 225.022522 1536.969971 225.123566 129756.257812 225.148682 22150.970703 227.175659 6233.970215 240.231842 1825.290039 250.74559 1473.630005 271.165161 271630.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016283665 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-aspartic acid_L-valine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-4-5-6-7-8-9-10-11-12-16(23)21-15(19(25)26)13-17(24)22-18(14(2)3)20(27)28/h4,14-15,18H,1,5-13H2,2-3H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t15-,18-/m0/s1 INCHIAUX=YEQWMZPGNGMTPD-YJBOKZPZSA-N PUBMED=AP_206.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283665 SCANS=6389 55.055161 12091.639648 57.070869 19391.5 67.054916 7473.580078 69.070618 2821.23999 70.065887 5679.859863 71.069359 2172.780029 79.054947 5281.399902 81.070648 23235.019531 83.086197 18706.160156 84.124168 1536.040039 84.932098 1913.140015 91.054878 3676.139893 92.336617 1652.430054 92.42009 1741.98999 93.070518 20991.589844 95.08606 29050.880859 97.064941 4102.52002 97.101532 2703.300049 98.984711 13127.400391 101.060242 11097.629883 101.096573 23382.429688 105.070396 14323.870117 105.697617 1734.410034 107.085953 38631.519531 109.065033 2564.320068 109.101639 31544.710938 116.070969 17355.269531 117.074738 2140.679932 119.08596 24822.359375 121.101486 36910.980469 123.080566 4018.350098 123.116982 12204.099609 124.99984 4593.930176 129.090897 9866.75 129.581177 1870.280029 131.086029 4889.870117 132.715607 1776.869995 133.101303 32327.339844 135.081146 2368.139893 135.116959 38624.121094 137.096207 4319.700195 137.132034 1958.569946 143.010468 10720.139648 143.106628 3224.679932 144.080994 37783.628906 145.101074 8382.650391 147.116928 32677.210938 149.023956 2053.800049 149.095963 5156.450195 149.132462 38101.941406 151.111404 4326.709961 155.106125 2580.639893 159.117126 16356.280273 161.107132 4496.930176 161.132599 29654.060547 163.111938 12463.860352 163.148041 29995.230469 165.126877 3434.26001 169.122665 2358.129883 171.116425 3204.350098 173.132294 14055.379883 175.112457 4018.110107 175.148254 35149.421875 177.127258 24417.900391 177.163483 20241.580078 183.117584 2516.77002 183.138184 2331.149902 185.13324 2935.810059 187.148056 5278.450195 189.127518 6442.910156 189.163803 31832.529297 191.14328 4012.290039 195.13826 1988.689941 199.073059 67352.796875 199.148865 2733.98999 201.163727 9126.870117 203.14386 2712.310059 203.179581 11156.620117 205.160034 1986.680054 209.154175 7938.02002 211.151199 1827.160034 214.215729 2418.159912 215.179642 17660.849609 217.158005 2414.550049 221.153564 5652.390137 223.168945 15961.820312 225.163528 3267.189941 227.179657 2865.189941 229.194992 20552.330078 231.211533 4691.910156 235.169174 8069.009766 237.185486 4288.240234 243.17421 2540.23999 243.211884 8919.860352 249.184555 4228.029785 253.194473 3957.389893 257.225952 5242.080078 271.206116 4440.160156 289.216003 9829.429688 291.232147 2476.75 299.162292 14575.660156 303.23172 4305.339844 317.248627 14171.799805 323.92099 1956.599976 326.994293 1735.170044 331.262695 1902.780029 335.2724 5958.609863 343.263641 2103.149902 353.284515 7186.990234 381.318573 7919.379883 399.234619 54002.300781 399.325531 67672.960938 399.429443 22363.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016283667 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_206.mzML:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283667 SCANS=6390 53.48431 1028.439941 67.030434 1306.619995 70.065979 119985.992188 72.081413 2923.179932 74.024384 1769.160034 74.883263 1312.170044 80.390266 1214.969971 84.081306 1761.829956 86.097054 3070.52002 88.275978 1167.98999 90.055519 6659.27002 98.096786 1514.839966 99.231987 1333.819946 112.112793 3470.600098 116.070999 534020.6875 118.086777 1362.359985 122.027313 3094.469971 130.065399 3739.219971 136.575134 1373.920044 144.080795 1724.800049 151.98259 1808.140015 172.042297 1716.97998 204.01767 1671.369995 232.027756 3033.379883 273.160736 2282.0 274.760315 1417.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016283668 PEPMASS=545.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_D-isoleucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C33H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(36)35-31(27(3)5-2)32(37)34-29(33(38)39)26-28-23-20-19-21-24-28/h19-21,23-24,27,29,31H,4-18,22,25-26H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/t27-,29+,31-/m1/s1 INCHIAUX=JFCGUQJWUOGKQU-SXQNJKPJSA-N PUBMED=AP_206.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283668 SCANS=6391 53.738838 1514.670044 64.669502 1639.079956 80.877243 1758.130005 92.546944 4679.580078 95.086502 2037.800049 107.086304 2076.439941 112.076187 3603.899902 129.102386 15529.009766 133.100967 1886.349976 135.117172 2250.600098 144.080505 2565.02002 147.117065 3502.580078 163.148392 3422.780029 175.145966 3890.98999 177.127319 2977.76001 179.08252 1850.76001 189.164001 4932.75 196.106766 2710.0 211.144379 3447.379883 227.178864 1850.949951 310.13855 2204.620117 387.921326 1972.119995 455.399353 3326.02002 481.379303 28841.599609 499.387482 3530.800049 545.437012 4393.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016283670 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(15-11(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=GFMDONDCJDOUJO-AGROOBSYSA-N PUBMED=AP_206.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283670 SCANS=6392 51.114159 1211.839966 60.036171 1172.890015 60.565128 1024.219971 86.414146 1191.109985 99.38427 1345.099976 102.780777 1616.51001 135.043945 11841.759766 152.107193 1409.310059 161.095917 15278.339844 171.11264 3108.590088 173.269562 1718.540039 175.083969 2956.72998 177.054916 1630.329956 180.530853 1497.859985 193.094818 3945.330078 230.674454 1574.040039 230.699707 1461.829956 238.230789 1431.189941 265.115692 17850.029297 273.027405 1406.550049 311.157562 100753.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016283672 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-methionine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-14(11-12-26-2)17(23)20-15(13-21)18(24)25/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=XPHJIYGLOBUEFG-GJZGRUSLSA-N PUBMED=AP_206.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283672 SCANS=6393 61.369732 1351.23999 65.143982 2070.97998 71.936623 1544.339966 72.081573 4289.680176 84.081253 6627.029785 93.461052 1402.359985 93.901482 1314.880005 103.781418 1448.310059 111.383926 1577.0 112.11235 6259.259766 140.055695 1669.119995 146.035156 2627.649902 149.023331 30481.919922 160.076584 1895.150024 167.033508 2464.860107 175.061386 4466.790039 175.098419 1833.619995 203.092606 65311.460938 203.111649 3319.429932 224.814133 1566.48999 320.150513 37037.289062 391.223114 37254.648438 414.220551 1807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016283674 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_206.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283674 SCANS=6394 50.888088 2174.76001 53.039619 7714.029785 65.039627 3229.219971 75.653671 2777.649902 77.039581 10246.55957 91.054817 115817.257812 93.070473 296220.375 95.04969 49326.460938 103.054733 169649.625 105.044868 16312.519531 105.070007 6565.169922 107.049461 7595.580078 107.544983 3031.02002 119.049423 21138.880859 120.056892 4481.0 120.395348 3429.659912 121.065102 4119075.5 134.059998 3810.919922 135.043869 15723.459961 135.067261 5684.689941 136.077301 3490.189941 146.060181 77101.21875 147.043915 24381.490234 147.080109 5237.299805 149.096191 214036.71875 150.228607 3155.540039 163.062637 5846.529785 163.075821 4179.689941 164.070572 1739644.875 165.054642 89204.59375 174.091019 6612.959961 192.101913 174570.09375 193.085983 485182.8125 198.184265 4739.939941 208.060471 304134.21875 219.416977 3454.01001 226.072037 17176.509766 236.091705 2915217.25 238.14267 4628.689941 254.101837 15619.540039 282.105377 5199.890137 282.133789 56999.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016283676 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_206.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283676 SCANS=6395 53.959721 1184.040039 57.982979 1225.349976 69.070633 9312.55957 84.045059 6657.97998 84.081741 1899.530029 86.097099 321773.0625 112.039711 4150.720215 118.260857 1447.569946 132.102051 344471.53125 137.416382 1433.349976 140.034348 13924.69043 155.401627 1354.630005 158.0448 24179.539062 160.129425 1492.150024 218.092407 2315.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283677 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_212.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283677 SCANS=6396 54.927059 1226.959961 80.945374 1335.670044 84.081467 5656.310059 91.054817 29954.390625 91.361633 1427.599976 92.553497 2347.909912 95.049683 14929.5 98.956528 1929.469971 103.054688 2823.620117 103.945976 1342.280029 109.064888 2253.679932 112.11261 1729.27002 116.966507 10975.980469 118.065392 1831.869995 119.049438 70858.929688 121.065208 4183.549805 123.044312 99549.132812 127.98291 1670.310059 136.07576 316765.78125 137.988983 1989.680054 139.981918 4638.669922 141.997894 3832.5 144.06517 4722.899902 147.044113 45331.050781 153.99791 4649.209961 165.054672 247462.296875 172.008301 150395.578125 173.987534 5394.620117 181.979248 2229.179932 181.993591 2250.639893 182.081238 174694.78125 186.995392 6041.77002 200.003372 139513.90625 223.018906 3279.949951 227.049911 3190.800049 237.12326 13989.679688 252.365891 1585.790039 255.046555 6825.319824 255.133026 4161.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016283679 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283679 SCANS=6397 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283681 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-threonine_L-serine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H16N2O6/c1-3-4-8(16)13-9(6(2)15)10(17)12-7(5-14)11(18)19/h6-7,9,14-15H,5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,9+/m1/s1 INCHIAUX=MGUWIAACWQKNBS-FJXKBIBVSA-N PUBMED=AP_212.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283681 SCANS=6398 65.559174 1149.880005 70.065948 25058.609375 83.724037 1255.599976 90.055557 4854.75 91.058548 1317.280029 92.552841 1475.880005 95.060577 1316.859985 112.112267 1588.390015 116.070953 111016.570312 118.085861 1596.280029 129.138321 1569.619995 129.668396 1494.910034 149.282928 1203.819946 152.584381 1383.630005 172.061218 1545.589966 173.193832 1469.800049 220.967224 1302.369995 226.388885 1343.140015 232.026382 1464.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016283683 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_212.mzML:scan:3566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283683 SCANS=6399 71.832237 2083.590088 72.045189 3859.840088 74.097061 6664.600098 88.112762 2368.050049 95.085854 2264.360107 100.075958 11480.900391 130.644196 2402.219971 142.122833 4382.890137 156.139053 2468.23999 158.418533 2370.909912 165.312134 2214.01001 336.325867 91244.609375 368.387115 4011.72998 519.020142 2407.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016283685 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_212.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283685 SCANS=6400 65.559174 1149.880005 70.065948 25058.609375 83.724037 1255.599976 90.055557 4854.75 91.058548 1317.280029 92.552841 1475.880005 95.060577 1316.859985 112.112267 1588.390015 116.070953 111016.570312 118.085861 1596.280029 129.138321 1569.619995 129.668396 1494.910034 149.282928 1203.819946 152.584381 1383.630005 172.061218 1545.589966 173.193832 1469.800049 220.967224 1302.369995 226.388885 1343.140015 232.026382 1464.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016283687 PEPMASS=584.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-tryptophan_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H53N3O5/c1-4-5-6-13-18-27(38)19-14-11-9-7-8-10-12-15-22-31(39)36-30(33(40)37-32(25(2)3)34(41)42)23-26-24-35-29-21-17-16-20-28(26)29/h11,14,16-17,20-21,24-25,27,30,32,35,38H,4-10,12-13,15,18-19,22-23H2,1-3H3,(H,36,39)(H,37,40)(H,41,42)/b14-11-/t27-,30+,32+/m1/s1 INCHIAUX=RMNKIENLZLDDIA-WDDKQEQXSA-N PUBMED=AP_212.mzML:scan:2598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283687 SCANS=6401 50.47414 1571.390015 51.072701 1995.469971 51.160622 1742.319946 61.906609 1791.47998 83.061081 2398.860107 95.060944 53728.46875 95.066589 3495.439941 104.752258 2105.949951 107.634003 1924.359985 112.087379 58930.980469 130.664658 2081.850098 147.117172 2313.090088 159.118073 1815.900024 199.149185 2158.889893 225.394043 2260.370117 263.559753 2130.939941 321.258453 2692.219971 339.268188 2859.959961 432.337036 6194.290039 450.347107 50474.640625 566.395264 102921.960938 584.407227 10878.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016283689 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283689 SCANS=6402 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283690 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_212.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283690 SCANS=6403 64.911041 1138.150024 65.006477 1285.680054 67.166077 1323.47998 69.070824 4325.620117 74.346916 1454.689941 84.044922 1522.5 86.097099 209110.734375 89.99894 1298.660034 96.392853 1564.540039 103.948578 1347.199951 112.039612 3039.550049 112.112549 1439.609985 132.102051 220970.53125 140.034302 7849.52002 158.044693 15640.139648 209.808136 1414.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016283692 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283692 SCANS=6404 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016283694 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_212.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283694 SCANS=6405 65.559174 1149.880005 70.065948 25058.609375 83.724037 1255.599976 90.055557 4854.75 91.058548 1317.280029 92.552841 1475.880005 95.060577 1316.859985 112.112267 1588.390015 116.070953 111016.570312 118.085861 1596.280029 129.138321 1569.619995 129.668396 1494.910034 149.282928 1203.819946 152.584381 1383.630005 172.061218 1545.589966 173.193832 1469.800049 220.967224 1302.369995 226.388885 1343.140015 232.026382 1464.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016283696 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283696 SCANS=6406 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283698 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_212.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283698 SCANS=6407 54.144321 1129.579956 57.461948 1203.51001 65.675056 1148.890015 69.070534 5047.609863 71.047157 1146.939941 71.049957 14059.419922 73.430771 1401.76001 77.151314 1351.290039 86.09687 2502.969971 90.055573 5686.72998 90.977226 1418.52002 93.836639 1301.130005 95.060837 1405.890015 98.060417 5506.819824 98.838577 1375.319946 99.044563 149688.140625 102.055283 4071.52002 110.060303 12907.429688 112.076172 16287.769531 129.058289 1511.880005 129.102371 82051.25 130.402115 1112.599976 132.799301 1975.959961 158.117477 3270.120117 166.12265 4100.350098 175.143829 12098.929688 181.133377 12485.089844 208.955353 2359.689941 209.128433 168657.921875 214.318314 1470.079956 227.138885 94098.867188 255.170731 10289.219727 265.256622 1769.709961 273.122833 2913.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016283699 PEPMASS=561.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-phenylalanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(36)34-29(26-28-23-20-19-21-24-28)32(37)35-31(33(38)39)27(3)5-2/h9-10,12-13,15-16,19-21,23-24,27,29,31H,4-8,11,14,17-18,22,25-26H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)/b10-9-,13-12-,16-15-/t27-,29-,31-/m0/s1 INCHIAUX=BXEOJQOHCHNXLJ-JKNILJMASA-N PUBMED=AP_212.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283699 SCANS=6408 50.01646 1524.699951 55.092232 1658.72998 56.91605 1717.410034 62.04361 1531.339966 62.589512 1583.540039 65.345131 1614.869995 69.07077 1981.780029 70.234352 1604.130005 85.065323 2495.689941 86.097107 36341.070312 91.054626 2381.909912 95.085838 3754.26001 103.123337 3330.47998 105.070473 4384.669922 107.085762 2736.01001 119.085777 4377.910156 121.101517 2286.27002 132.468948 2181.909912 133.101669 4279.390137 135.117294 1977.030029 144.081238 4777.910156 144.338867 1898.390015 145.101395 3514.199951 146.059998 8818.639648 147.11618 2662.699951 149.132767 1809.0 157.101105 2517.080078 159.091721 4508.580078 161.131485 2233.199951 168.13858 2725.820068 170.08989 2132.639893 170.153793 18902.279297 185.134537 2505.25 185.16481 5861.169922 187.180573 59091.21875 188.070404 19212.740234 199.148544 3409.810059 201.16423 4830.819824 205.096802 8936.120117 211.148087 2275.370117 213.165344 2410.550049 215.179932 3406.02002 229.196564 2307.689941 243.17395 2305.76001 269.222473 4039.449951 321.255829 4706.580078 339.268951 10758.230469 410.341797 2338.939941 424.356842 3413.350098 427.367554 5847.75 441.382874 20914.349609 459.391632 4323.740234 507.434204 2737.610107 525.441467 94449.039062 543.36084 3917.370117 543.450928 34368.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016283701 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_212.mzML:scan:2927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283701 SCANS=6409 62.022282 1392.410034 65.039078 1916.680054 71.049683 7874.459961 84.779877 1480.199951 86.513603 2013.189941 88.83786 1970.359985 89.039261 10029.299805 89.04425 1739.390015 92.049828 2667.649902 92.290512 1535.439941 95.061012 20241.179688 96.064178 6189.290039 98.060501 7632.77002 99.038643 2819.199951 99.044609 39558.980469 112.087433 17298.890625 112.470917 1783.609985 113.090591 5022.97998 116.049721 11806.370117 116.071007 27255.859375 116.798843 1812.719971 118.065514 13990.099609 131.036697 2491.72998 132.04451 2953.72998 134.06012 11969.389648 134.449402 1714.050049 144.04451 173127.25 149.046631 4429.549805 162.054977 28957.740234 166.122803 5997.060059 183.147873 1878.189941 188.034286 792849.0 189.037582 2267.909912 206.045563 3714.52002 216.065582 582607.3125 229.060883 3104.330078 234.07608 136797.421875 238.21698 2456.320068 258.11377 2800.5 349.246124 233209.203125 349.284424 14272.019531 349.316101 19306.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016283703 PEPMASS=420.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C24H25N3O4/c1-15(2)22(28)26-20(13-17-14-25-19-11-7-6-10-18(17)19)23(29)27-21(24(30)31)12-16-8-4-3-5-9-16/h3-11,14,20-21,25H,1,12-13H2,2H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=KNFNBLPJWFLUJW-SFTDATJTSA-N PUBMED=AP_212.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283703 SCANS=6410 55.299122 1646.23999 63.10656 1433.189941 71.086441 1479.150024 76.443443 1543.560059 120.386971 1426.180054 160.075226 2099.209961 208.022797 1722.51001 222.091797 3508.129883 234.090042 1924.660034 246.092682 2041.719971 248.071136 3067.610107 263.11795 5645.049805 265.55246 1632.719971 266.080994 1858.609985 291.113251 12210.040039 315.506012 1798.23999 357.920135 2054.070068 359.138458 2641.530029 373.158264 2092.350098 374.186432 3349.179932 376.102203 10269.950195 385.155518 2280.169922 391.126587 2805.560059 402.182098 20545.900391 420.152374 12697.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016283705 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_212.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283705 SCANS=6411 54.144321 1129.579956 57.461948 1203.51001 65.675056 1148.890015 69.070534 5047.609863 71.047157 1146.939941 71.049957 14059.419922 73.430771 1401.76001 77.151314 1351.290039 86.09687 2502.969971 90.055573 5686.72998 90.977226 1418.52002 93.836639 1301.130005 95.060837 1405.890015 98.060417 5506.819824 98.838577 1375.319946 99.044563 149688.140625 102.055283 4071.52002 110.060303 12907.429688 112.076172 16287.769531 129.058289 1511.880005 129.102371 82051.25 130.402115 1112.599976 132.799301 1975.959961 158.117477 3270.120117 166.12265 4100.350098 175.143829 12098.929688 181.133377 12485.089844 208.955353 2359.689941 209.128433 168657.921875 214.318314 1470.079956 227.138885 94098.867188 255.170731 10289.219727 265.256622 1769.709961 273.122833 2913.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016283707 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_212.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283707 SCANS=6412 59.29208 1463.689941 65.03968 1492.27002 78.492653 1537.599976 79.05513 6362.209961 82.825317 1529.939941 87.261436 1522.369995 91.012283 1784.209961 91.055077 6439.649902 92.547989 2027.199951 92.587883 1754.069946 93.070427 9989.719727 95.049728 2507.959961 103.05471 63468.691406 107.049408 20156.779297 111.0289 1487.699951 119.073357 1779.849976 120.081108 1438902.875 126.077637 1767.640015 131.039993 3358.949951 131.049301 44016.789062 145.225098 1877.599976 149.059891 38409.179688 164.920334 2370.98999 166.086334 709437.9375 213.063766 1808.380005 229.260635 2229.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016283709 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_212.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283709 SCANS=6413 57.860352 1464.25 59.07991 1145.209961 59.63504 1308.119995 71.336967 1232.77002 75.563133 1342.589966 77.963097 1217.459961 80.077553 1334.949951 83.905792 1417.109985 91.083557 1524.5 95.902847 1403.709961 120.080658 1421.959961 160.076096 4669.75 188.068207 101260.289062 257.064117 1560.099976 334.617065 1650.619995 340.74939 1697.089966 348.381287 1660.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016283711 PEPMASS=527.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JJNLWUWCAVJZCR-ZZMAAMMKSA-N PUBMED=AP_212.mzML:scan:3135 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283711 SCANS=6414 51.91711 2177.820068 57.070702 2520.080078 65.167717 2082.51001 66.493271 2021.469971 67.055038 4711.350098 69.070534 2477.159912 71.086258 3979.679932 74.068947 2181.209961 80.017372 2410.580078 80.067947 2105.300049 81.070663 5316.049805 83.086288 3008.060059 85.029022 6646.47998 85.101593 2912.48999 87.044777 3452.840088 89.060387 143723.0625 90.063591 22166.390625 93.070793 3038.25 95.086197 7158.419922 97.101433 2211.580078 103.039482 24701.810547 105.054893 2936.459961 107.070671 7133.870117 109.10141 4238.959961 115.054604 4182.52002 116.64196 2448.350098 117.070137 16203.929688 119.147781 3058.300049 130.065201 4930.97998 130.086731 9657.639648 132.081253 6745.399902 133.08609 143714.375 134.089386 38680.789062 143.07338 9858.330078 144.080902 1368308.375 145.084229 4901.129883 148.621216 3071.810059 155.059906 3445.620117 156.775208 2985.97998 159.092087 2896.909912 160.075119 5159.459961 161.107422 169814.8125 172.075882 2841.159912 177.111984 38109.890625 178.116013 15734.219727 178.129379 2904.5 193.180695 2390.929932 195.123657 4184.930176 221.137512 6198.669922 239.148499 5184.330078 240.153107 4638.620117 283.175598 6211.310059 284.179565 4459.870117 308.295074 3339.449951 310.309845 6866.72998 311.000763 2478.389893 327.200897 37989.050781 328.204651 34529.03125 336.358307 2727.439941 340.015228 2515.360107 366.371399 3521.120117 367.37735 9230.450195 403.830017 2992.199951 406.311005 17106.490234 408.325653 35161.390625 423.337463 52598.609375 425.35257 170815.328125 445.592682 2404.25 527.501709 14506.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016283713 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_212.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283713 SCANS=6415 65.559174 1149.880005 70.065948 25058.609375 83.724037 1255.599976 90.055557 4854.75 91.058548 1317.280029 92.552841 1475.880005 95.060577 1316.859985 112.112267 1588.390015 116.070953 111016.570312 118.085861 1596.280029 129.138321 1569.619995 129.668396 1494.910034 149.282928 1203.819946 152.584381 1383.630005 172.061218 1545.589966 173.193832 1469.800049 220.967224 1302.369995 226.388885 1343.140015 232.026382 1464.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016283715 PEPMASS=391.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-cysteine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-11-15(22)20-16(13(2)21)17(23)19-14(12-26)18(24)25/h13-14,16,21,26H,3-12H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14+,16+/m1/s1 INCHIAUX=PMLVNRTYBHMMAW-YCPHGPKFSA-N PUBMED=AP_212.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283715 SCANS=6416 51.880932 1229.670044 63.646729 1395.800049 71.086571 1832.189941 72.081596 8555.209961 82.794434 1389.880005 84.081467 15456.25 104.171669 1337.630005 112.112068 7214.689941 129.138458 1574.73999 130.065689 2714.590088 144.081238 2416.629883 146.034531 5052.180176 146.060303 2733.879883 146.071945 2024.579956 148.050812 1942.780029 149.023376 23258.810547 168.079575 1767.47998 175.061203 8807.160156 175.889771 1750.869995 177.11261 2337.820068 203.092697 135742.109375 220.086761 7623.850098 239.646713 1594.699951 245.924942 1695.550049 248.081863 3643.75 248.106232 1952.300049 263.129303 3070.620117 264.112976 4756.240234 265.109009 2252.620117 291.124512 10973.669922 292.157013 2120.52002 319.142395 1811.680054 320.150452 75463.882812 391.22406 124958.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016283716 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_212.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283716 SCANS=6417 54.597321 1093.410034 60.056519 2687.090088 69.661858 1165.930054 70.065872 3781.199951 72.081581 5202.259766 75.75174 1209.670044 81.625259 1289.670044 84.081421 3829.48999 98.096947 2768.800049 101.886276 1534.689941 102.055367 6739.720215 114.102867 5175.129883 116.070869 6771.850098 130.086548 7008.299805 131.129059 6488.200195 138.402344 1338.709961 142.086426 19990.25 144.101517 10289.240234 187.087296 1762.099976 187.14418 27615.119141 199.144058 3083.26001 213.159912 1920.969971 237.581375 2877.340088 290.089905 1862.910034 292.330841 1581.430054 302.141449 4029.73999 302.207062 18239.449219 302.238403 1999.839966 302.643066 5301.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016283718 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283718 SCANS=6418 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283720 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_212.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283720 SCANS=6419 54.144321 1129.579956 57.461948 1203.51001 65.675056 1148.890015 69.070534 5047.609863 71.047157 1146.939941 71.049957 14059.419922 73.430771 1401.76001 77.151314 1351.290039 86.09687 2502.969971 90.055573 5686.72998 90.977226 1418.52002 93.836639 1301.130005 95.060837 1405.890015 98.060417 5506.819824 98.838577 1375.319946 99.044563 149688.140625 102.055283 4071.52002 110.060303 12907.429688 112.076172 16287.769531 129.058289 1511.880005 129.102371 82051.25 130.402115 1112.599976 132.799301 1975.959961 158.117477 3270.120117 166.12265 4100.350098 175.143829 12098.929688 181.133377 12485.089844 208.955353 2359.689941 209.128433 168657.921875 214.318314 1470.079956 227.138885 94098.867188 255.170731 10289.219727 265.256622 1769.709961 273.122833 2913.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016283723 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283723 SCANS=6420 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283725 PEPMASS=527.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-cysteine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H54N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)30-25(24-36)28(33)31-23-20-21-26(31)29(34)35/h25-26,36H,2-24H2,1H3,(H,30,32)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=HVLUWSZRURLWGV-UIOOFZCWSA-N PUBMED=AP_212.mzML:scan:3135 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283725 SCANS=6421 51.91711 2177.820068 57.070702 2520.080078 65.167717 2082.51001 66.493271 2021.469971 67.055038 4711.350098 69.070534 2477.159912 71.086258 3979.679932 74.068947 2181.209961 80.017372 2410.580078 80.067947 2105.300049 81.070663 5316.049805 83.086288 3008.060059 85.029022 6646.47998 85.101593 2912.48999 87.044777 3452.840088 89.060387 143723.0625 90.063591 22166.390625 93.070793 3038.25 95.086197 7158.419922 97.101433 2211.580078 103.039482 24701.810547 105.054893 2936.459961 107.070671 7133.870117 109.10141 4238.959961 115.054604 4182.52002 116.64196 2448.350098 117.070137 16203.929688 119.147781 3058.300049 130.065201 4930.97998 130.086731 9657.639648 132.081253 6745.399902 133.08609 143714.375 134.089386 38680.789062 143.07338 9858.330078 144.080902 1368308.375 145.084229 4901.129883 148.621216 3071.810059 155.059906 3445.620117 156.775208 2985.97998 159.092087 2896.909912 160.075119 5159.459961 161.107422 169814.8125 172.075882 2841.159912 177.111984 38109.890625 178.116013 15734.219727 178.129379 2904.5 193.180695 2390.929932 195.123657 4184.930176 221.137512 6198.669922 239.148499 5184.330078 240.153107 4638.620117 283.175598 6211.310059 284.179565 4459.870117 308.295074 3339.449951 310.309845 6866.72998 311.000763 2478.389893 327.200897 37989.050781 328.204651 34529.03125 336.358307 2727.439941 340.015228 2515.360107 366.371399 3521.120117 367.37735 9230.450195 403.830017 2992.199951 406.311005 17106.490234 408.325653 35161.390625 423.337463 52598.609375 425.35257 170815.328125 445.592682 2404.25 527.501709 14506.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016283727 PEPMASS=557.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-methionine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C INCHI=InChI=1S/C31H60N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(2)3)30(35)32-27(31(36)37)24-25-38-4/h26-27,29H,5-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=NSAYAOLQOWLFNM-YTMVLYRLSA-N PUBMED=AP_212.mzML:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283727 SCANS=6422 54.291088 1715.459961 58.420219 1767.550049 79.054626 3171.610107 80.984192 2100.120117 81.070007 7886.450195 84.094727 1933.910034 91.054413 5352.089844 93.069862 8801.379883 95.085648 7520.259766 100.076332 10129.049805 105.070396 10159.019531 105.075821 2221.149902 107.086067 13105.400391 109.100983 9480.540039 117.069473 2701.620117 121.065117 163207.03125 121.101189 12561.089844 125.096573 2521.709961 131.0849 6754.580078 133.101166 12702.69043 135.11673 15598.469727 136.075439 4544.459961 138.0811 3447.409912 138.091415 69465.976562 143.084396 2514.899902 145.100632 9701.639648 147.117157 20352.529297 149.132858 11853.070312 155.679886 2077.23999 157.100739 2969.47998 159.116837 13351.929688 161.131836 9551.370117 163.111099 2809.550049 163.147476 3902.090088 164.070374 4515.27002 173.132843 5515.669922 175.147141 5898.299805 177.126633 6094.830078 183.117523 2903.919922 185.131531 3127.600098 187.148041 6891.549805 189.163269 4371.77002 191.142792 3665.48999 199.146912 3875.399902 201.163925 25113.230469 211.146332 3428.75 213.162659 3821.219971 215.179657 26720.839844 220.133301 51070.859375 225.162857 3138.399902 227.178619 3092.469971 229.158249 5582.549805 229.194046 9279.80957 234.148575 15024.889648 241.195618 2458.939941 243.210632 7866.700195 246.149368 3003.550049 248.164047 6043.560059 260.163605 5013.240234 262.179962 3108.159912 274.178894 8656.830078 276.194885 2954.879883 286.179596 2875.399902 287.761108 2562.76001 288.194672 3347.189941 297.256012 2843.27002 300.195374 5567.02002 314.209595 4165.459961 321.256409 12153.599609 328.226471 5084.549805 339.267822 23568.519531 340.225647 3183.550049 354.24353 2725.969971 368.259491 5259.540039 380.256012 3603.899902 382.273712 3319.280029 476.352631 306668.90625 485.371246 2751.51001 494.362549 81484.25 511.354736 2873.379883 557.392883 518516.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016283729 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283729 SCANS=6423 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283731 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283731 SCANS=6424 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283733 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283733 SCANS=6425 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283735 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_212.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283735 SCANS=6426 54.927059 1226.959961 80.945374 1335.670044 84.081467 5656.310059 91.054817 29954.390625 91.361633 1427.599976 92.553497 2347.909912 95.049683 14929.5 98.956528 1929.469971 103.054688 2823.620117 103.945976 1342.280029 109.064888 2253.679932 112.11261 1729.27002 116.966507 10975.980469 118.065392 1831.869995 119.049438 70858.929688 121.065208 4183.549805 123.044312 99549.132812 127.98291 1670.310059 136.07576 316765.78125 137.988983 1989.680054 139.981918 4638.669922 141.997894 3832.5 144.06517 4722.899902 147.044113 45331.050781 153.99791 4649.209961 165.054672 247462.296875 172.008301 150395.578125 173.987534 5394.620117 181.979248 2229.179932 181.993591 2250.639893 182.081238 174694.78125 186.995392 6041.77002 200.003372 139513.90625 223.018906 3279.949951 227.049911 3190.800049 237.12326 13989.679688 252.365891 1585.790039 255.046555 6825.319824 255.133026 4161.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016283737 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_212.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283737 SCANS=6427 56.05032 11511.540039 57.27235 1067.910034 61.011452 5843.890137 66.391678 1144.939941 72.08168 2096.600098 75.227333 1304.619995 84.081421 1830.25 86.096992 4203.939941 87.02681 2293.899902 97.744293 1296.5 102.055397 8771.450195 104.053322 55882.570312 112.112503 1774.290039 117.707718 1256.890015 121.065491 1765.079956 129.138931 1818.27002 132.101578 3264.159912 133.031906 57959.460938 145.097382 1489.01001 150.058456 140575.640625 152.101349 3936.149902 158.044144 1725.5 162.092209 1494.52002 178.24437 1475.790039 186.070099 2244.73999 192.034653 1295.920044 194.049469 1913.51001 197.805923 1498.77002 212.060089 2403.120117 238.038315 4450.879883 243.644119 1543.02002 256.049194 9933.049805 266.034332 3601.060059 307.165192 2437.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016283740 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_212.mzML:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283740 SCANS=6428 55.284649 1265.72998 68.283852 1522.969971 72.081482 2040.719971 74.625847 1387.290039 86.627068 1403.709961 89.06031 2652.939941 102.055138 3082.620117 113.071312 5890.439941 127.086632 1878.780029 130.086868 1815.640015 133.08609 3052.899902 143.886719 1781.130005 145.061096 2201.429932 155.117905 22991.339844 170.154831 2406.870117 198.12381 42565.648438 205.340271 1625.73999 227.139145 10161.099609 244.165436 18130.089844 342.238556 13898.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016283742 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_212.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283742 SCANS=6429 54.597321 1093.410034 60.056519 2687.090088 69.661858 1165.930054 70.065872 3781.199951 72.081581 5202.259766 75.75174 1209.670044 81.625259 1289.670044 84.081421 3829.48999 98.096947 2768.800049 101.886276 1534.689941 102.055367 6739.720215 114.102867 5175.129883 116.070869 6771.850098 130.086548 7008.299805 131.129059 6488.200195 138.402344 1338.709961 142.086426 19990.25 144.101517 10289.240234 187.087296 1762.099976 187.14418 27615.119141 199.144058 3083.26001 213.159912 1920.969971 237.581375 2877.340088 290.089905 1862.910034 292.330841 1581.430054 302.141449 4029.73999 302.207062 18239.449219 302.238403 1999.839966 302.643066 5301.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016283744 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_212.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283744 SCANS=6430 59.29208 1463.689941 65.03968 1492.27002 78.492653 1537.599976 79.05513 6362.209961 82.825317 1529.939941 87.261436 1522.369995 91.012283 1784.209961 91.055077 6439.649902 92.547989 2027.199951 92.587883 1754.069946 93.070427 9989.719727 95.049728 2507.959961 103.05471 63468.691406 107.049408 20156.779297 111.0289 1487.699951 119.073357 1779.849976 120.081108 1438902.875 126.077637 1767.640015 131.039993 3358.949951 131.049301 44016.789062 145.225098 1877.599976 149.059891 38409.179688 164.920334 2370.98999 166.086334 709437.9375 213.063766 1808.380005 229.260635 2229.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016283746 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_212.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283746 SCANS=6431 57.860352 1464.25 59.07991 1145.209961 59.63504 1308.119995 71.336967 1232.77002 75.563133 1342.589966 77.963097 1217.459961 80.077553 1334.949951 83.905792 1417.109985 91.083557 1524.5 95.902847 1403.709961 120.080658 1421.959961 160.076096 4669.75 188.068207 101260.289062 257.064117 1560.099976 334.617065 1650.619995 340.74939 1697.089966 348.381287 1660.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016283748 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_212.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283748 SCANS=6432 54.144321 1129.579956 57.461948 1203.51001 65.675056 1148.890015 69.070534 5047.609863 71.047157 1146.939941 71.049957 14059.419922 73.430771 1401.76001 77.151314 1351.290039 86.09687 2502.969971 90.055573 5686.72998 90.977226 1418.52002 93.836639 1301.130005 95.060837 1405.890015 98.060417 5506.819824 98.838577 1375.319946 99.044563 149688.140625 102.055283 4071.52002 110.060303 12907.429688 112.076172 16287.769531 129.058289 1511.880005 129.102371 82051.25 130.402115 1112.599976 132.799301 1975.959961 158.117477 3270.120117 166.12265 4100.350098 175.143829 12098.929688 181.133377 12485.089844 208.955353 2359.689941 209.128433 168657.921875 214.318314 1470.079956 227.138885 94098.867188 255.170731 10289.219727 265.256622 1769.709961 273.122833 2913.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016283750 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283750 SCANS=6433 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283752 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_212.mzML:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283752 SCANS=6434 58.72123 1205.599976 70.065964 36879.179688 75.868843 1097.48999 86.060661 1316.530029 88.303467 1078.109985 90.055412 3003.98999 91.943123 1354.939941 96.044678 1752.540039 96.630547 1230.910034 98.097107 6209.629883 113.071342 35026.109375 114.05529 24372.779297 115.086647 1552.339966 132.179596 1152.380005 132.804672 1254.219971 139.050537 7702.890137 141.065948 7098.939941 141.102005 2605.840088 142.086365 131650.8125 159.076614 1433.23999 184.096619 2467.389893 185.055206 1259.420044 185.09227 5804.02002 187.10817 5003.509766 213.087555 3587.5 231.097778 15550.900391 248.138947 1903.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016283754 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_212.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283754 SCANS=6435 50.395901 1407.579956 53.499981 1212.920044 81.530273 1410.5 81.883034 1307.609985 89.176048 1473.939941 101.859306 1369.459961 130.065125 2499.080078 144.080826 5243.140137 158.060196 18489.320312 172.075882 21699.740234 174.054291 7259.149902 186.092209 2154.550049 200.070786 28497.759766 200.106522 2651.850098 218.081055 3240.97998 246.113571 2023.97998 262.071655 4427.240234 275.668427 1502.939941 288.85672 1576.119995 290.102783 1679.76001 308.113251 4253.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016283757 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283757 SCANS=6436 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283759 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_212.mzML:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283759 SCANS=6437 58.72123 1205.599976 70.065964 36879.179688 75.868843 1097.48999 86.060661 1316.530029 88.303467 1078.109985 90.055412 3003.98999 91.943123 1354.939941 96.044678 1752.540039 96.630547 1230.910034 98.097107 6209.629883 113.071342 35026.109375 114.05529 24372.779297 115.086647 1552.339966 132.179596 1152.380005 132.804672 1254.219971 139.050537 7702.890137 141.065948 7098.939941 141.102005 2605.840088 142.086365 131650.8125 159.076614 1433.23999 184.096619 2467.389893 185.055206 1259.420044 185.09227 5804.02002 187.10817 5003.509766 213.087555 3587.5 231.097778 15550.900391 248.138947 1903.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016283761 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283761 SCANS=6438 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283763 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283763 SCANS=6439 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283765 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283765 SCANS=6440 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283768 PEPMASS=391.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-cysteine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-11-15(22)19-14(12-26)17(23)20-16(13(2)21)18(24)25/h13-14,16,21,26H,3-12H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14+,16+/m1/s1 INCHIAUX=OCKGZIYGGOTEEU-YCPHGPKFSA-N PUBMED=AP_212.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283768 SCANS=6441 51.880932 1229.670044 63.646729 1395.800049 71.086571 1832.189941 72.081596 8555.209961 82.794434 1389.880005 84.081467 15456.25 104.171669 1337.630005 112.112068 7214.689941 129.138458 1574.73999 130.065689 2714.590088 144.081238 2416.629883 146.034531 5052.180176 146.060303 2733.879883 146.071945 2024.579956 148.050812 1942.780029 149.023376 23258.810547 168.079575 1767.47998 175.061203 8807.160156 175.889771 1750.869995 177.11261 2337.820068 203.092697 135742.109375 220.086761 7623.850098 239.646713 1594.699951 245.924942 1695.550049 248.081863 3643.75 248.106232 1952.300049 263.129303 3070.620117 264.112976 4756.240234 265.109009 2252.620117 291.124512 10973.669922 292.157013 2120.52002 319.142395 1811.680054 320.150452 75463.882812 391.22406 124958.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016283770 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_212.mzML:scan:2710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283770 SCANS=6442 51.627781 1105.469971 56.390629 1260.97998 71.086456 17996.589844 71.090172 2716.889893 77.262642 1354.959961 91.054893 4571.580078 93.031433 1494.530029 93.070557 14610.320312 95.049622 1977.069946 99.080978 5501.72998 103.05471 8018.330078 104.50412 1377.599976 105.044937 1563.170044 121.065117 182402.609375 130.369171 1581.22998 138.091248 20950.140625 149.09639 10083.129883 182.081482 3529.25 193.08606 48086.550781 210.112518 50794.808594 236.164444 9515.290039 264.196014 19471.769531 280.153961 18562.130859 308.185638 192984.984375 321.878693 1819.869995 342.520691 1520.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016283772 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_212.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283772 SCANS=6443 59.369091 1328.550049 59.978939 1236.930054 71.086411 20161.109375 91.054764 14025.110352 93.07048 34269.261719 95.049667 7620.879883 99.080856 15989.419922 103.054733 22990.019531 105.044907 2544.26001 116.107399 5126.879883 121.065102 546544.75 128.664291 1765.949951 138.09137 57525.101562 142.12326 2125.280029 144.138962 4201.649902 149.096237 22610.5 165.054657 4377.100098 182.081467 12110.69043 191.47084 1549.839966 193.08606 133617.5625 207.807297 1934.800049 210.112488 141799.09375 228.122864 2830.040039 236.164551 33777.679688 264.19577 75259.59375 280.154266 60726.078125 291.906647 1690.189941 308.185547 435934.90625 349.578766 1807.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016283775 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283775 SCANS=6444 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283777 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283777 SCANS=6445 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283778 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_212.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283778 SCANS=6446 53.524181 1455.869995 61.907249 1348.420044 63.5602 1581.420044 70.02327 1416.609985 84.08139 6948.959961 86.097069 10394.629883 90.595947 1830.140015 91.054916 14350.0 95.049469 6757.790039 98.096863 1798.630005 107.049377 2089.399902 108.806877 1457.77002 112.112083 2699.540039 119.049423 33215.488281 121.065117 2280.439941 123.044327 56468.339844 123.053421 3085.290039 129.13858 1700.719971 130.08638 1815.160034 136.075775 187488.390625 144.080475 1869.430054 147.04422 29718.070312 147.112976 2440.790039 158.026154 2306.97998 159.957657 1857.089966 160.076065 2521.26001 165.054733 169651.21875 170.966324 1574.01001 172.076309 5001.669922 173.140411 2535.25 176.037033 2284.030029 182.081223 173275.4375 200.070267 2872.47998 204.032074 2043.050049 223.308884 1816.630005 232.026077 1603.719971 235.067993 2029.859985 247.043976 3917.120117 289.120361 5925.580078 294.961517 1651.099976 299.104797 1935.800049 317.115662 20464.980469 346.175873 5069.0 363.20282 5964.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016283780 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_212.mzML:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283780 SCANS=6447 58.72123 1205.599976 70.065964 36879.179688 75.868843 1097.48999 86.060661 1316.530029 88.303467 1078.109985 90.055412 3003.98999 91.943123 1354.939941 96.044678 1752.540039 96.630547 1230.910034 98.097107 6209.629883 113.071342 35026.109375 114.05529 24372.779297 115.086647 1552.339966 132.179596 1152.380005 132.804672 1254.219971 139.050537 7702.890137 141.065948 7098.939941 141.102005 2605.840088 142.086365 131650.8125 159.076614 1433.23999 184.096619 2467.389893 185.055206 1259.420044 185.09227 5804.02002 187.10817 5003.509766 213.087555 3587.5 231.097778 15550.900391 248.138947 1903.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016283782 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_212.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283782 SCANS=6448 54.597321 1093.410034 60.056519 2687.090088 69.661858 1165.930054 70.065872 3781.199951 72.081581 5202.259766 75.75174 1209.670044 81.625259 1289.670044 84.081421 3829.48999 98.096947 2768.800049 101.886276 1534.689941 102.055367 6739.720215 114.102867 5175.129883 116.070869 6771.850098 130.086548 7008.299805 131.129059 6488.200195 138.402344 1338.709961 142.086426 19990.25 144.101517 10289.240234 187.087296 1762.099976 187.14418 27615.119141 199.144058 3083.26001 213.159912 1920.969971 237.581375 2877.340088 290.089905 1862.910034 292.330841 1581.430054 302.141449 4029.73999 302.207062 18239.449219 302.238403 1999.839966 302.643066 5301.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016283784 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_212.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283784 SCANS=6449 53.524181 1455.869995 61.907249 1348.420044 63.5602 1581.420044 70.02327 1416.609985 84.08139 6948.959961 86.097069 10394.629883 90.595947 1830.140015 91.054916 14350.0 95.049469 6757.790039 98.096863 1798.630005 107.049377 2089.399902 108.806877 1457.77002 112.112083 2699.540039 119.049423 33215.488281 121.065117 2280.439941 123.044327 56468.339844 123.053421 3085.290039 129.13858 1700.719971 130.08638 1815.160034 136.075775 187488.390625 144.080475 1869.430054 147.04422 29718.070312 147.112976 2440.790039 158.026154 2306.97998 159.957657 1857.089966 160.076065 2521.26001 165.054733 169651.21875 170.966324 1574.01001 172.076309 5001.669922 173.140411 2535.25 176.037033 2284.030029 182.081223 173275.4375 200.070267 2872.47998 204.032074 2043.050049 223.308884 1816.630005 232.026077 1603.719971 235.067993 2029.859985 247.043976 3917.120117 289.120361 5925.580078 294.961517 1651.099976 299.104797 1935.800049 317.115662 20464.980469 346.175873 5069.0 363.20282 5964.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016283786 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_212.mzML:scan:2830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283786 SCANS=6450 62.955601 1201.040039 65.341217 1182.920044 71.086548 4498.27002 80.948647 3429.179932 89.979607 1339.01001 90.977547 5208.959961 91.055061 3709.100098 93.070503 8267.769531 99.081306 3920.689941 103.055092 5968.97998 116.176277 1570.390015 120.125237 1535.329956 121.065132 159688.609375 138.091354 18406.029297 148.056915 1525.920044 149.096039 7322.930176 182.082245 4639.990234 188.035339 4126.279785 193.08609 41881.339844 207.968246 1682.319946 210.112228 38335.25 216.064362 1931.949951 236.164124 8989.400391 236.428406 1536.030029 264.196014 23555.580078 280.153992 16849.320312 308.185547 164880.5625 353.229706 18881.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016283788 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_212.mzML:scan:2712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283788 SCANS=6451 53.383598 1205.23999 55.982891 1540.650024 56.10297 1033.469971 58.17297 1514.189941 69.778236 1328.439941 71.086273 6187.919922 80.948738 2458.929932 90.977043 1681.209961 91.054626 1752.400024 93.070503 3593.01001 99.080963 3353.120117 103.054398 2484.379883 121.065079 78070.546875 126.885139 1592.099976 138.091461 9692.44043 149.096298 3116.939941 156.553528 1720.949951 177.800934 1390.130005 188.034821 3985.379883 188.693878 1633.180054 193.086227 19739.320312 210.112503 24073.039062 236.165039 3061.27002 251.484482 1556.300049 264.195374 8355.860352 280.15506 10196.110352 308.185547 97074.460938 353.228882 8651.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016283790 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_212.mzML:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283790 SCANS=6452 51.196049 1609.959961 53.039501 1816.589966 54.329079 1640.680054 62.840771 1683.73999 63.82375 1445.77002 71.9067 1877.319946 73.474022 1520.390015 74.097313 2241.870117 75.721161 1527.829956 77.039307 3641.090088 78.286003 1544.290039 91.054817 46541.410156 91.060043 3447.300049 93.070534 112588.84375 95.049744 17868.380859 103.054733 66023.03125 103.061943 2073.01001 105.044899 3782.909912 105.070061 2355.120117 105.346474 2046.959961 119.049049 8385.769531 121.065117 1612108.875 135.04454 6275.029785 146.060196 26947.949219 147.044403 8783.110352 147.080139 3186.850098 149.096191 84320.828125 163.062897 3989.51001 164.070633 669024.6875 165.054688 31222.169922 165.961349 1782.380005 174.091888 4027.889893 192.101807 63652.480469 193.086075 192277.921875 196.778183 2115.939941 198.185898 2666.01001 208.060547 124852.273438 226.071198 6008.240234 236.091751 1128947.0 238.142517 2475.199951 254.101135 8775.990234 282.133118 23020.810547 299.269226 2253.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283792 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_212.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283792 SCANS=6453 54.144321 1129.579956 57.461948 1203.51001 65.675056 1148.890015 69.070534 5047.609863 71.047157 1146.939941 71.049957 14059.419922 73.430771 1401.76001 77.151314 1351.290039 86.09687 2502.969971 90.055573 5686.72998 90.977226 1418.52002 93.836639 1301.130005 95.060837 1405.890015 98.060417 5506.819824 98.838577 1375.319946 99.044563 149688.140625 102.055283 4071.52002 110.060303 12907.429688 112.076172 16287.769531 129.058289 1511.880005 129.102371 82051.25 130.402115 1112.599976 132.799301 1975.959961 158.117477 3270.120117 166.12265 4100.350098 175.143829 12098.929688 181.133377 12485.089844 208.955353 2359.689941 209.128433 168657.921875 214.318314 1470.079956 227.138885 94098.867188 255.170731 10289.219727 265.256622 1769.709961 273.122833 2913.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016283794 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283794 SCANS=6454 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283796 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283796 SCANS=6455 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283798 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_212.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283798 SCANS=6456 53.524181 1455.869995 61.907249 1348.420044 63.5602 1581.420044 70.02327 1416.609985 84.08139 6948.959961 86.097069 10394.629883 90.595947 1830.140015 91.054916 14350.0 95.049469 6757.790039 98.096863 1798.630005 107.049377 2089.399902 108.806877 1457.77002 112.112083 2699.540039 119.049423 33215.488281 121.065117 2280.439941 123.044327 56468.339844 123.053421 3085.290039 129.13858 1700.719971 130.08638 1815.160034 136.075775 187488.390625 144.080475 1869.430054 147.04422 29718.070312 147.112976 2440.790039 158.026154 2306.97998 159.957657 1857.089966 160.076065 2521.26001 165.054733 169651.21875 170.966324 1574.01001 172.076309 5001.669922 173.140411 2535.25 176.037033 2284.030029 182.081223 173275.4375 200.070267 2872.47998 204.032074 2043.050049 223.308884 1816.630005 232.026077 1603.719971 235.067993 2029.859985 247.043976 3917.120117 289.120361 5925.580078 294.961517 1651.099976 299.104797 1935.800049 317.115662 20464.980469 346.175873 5069.0 363.20282 5964.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016283800 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283800 SCANS=6457 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283802 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_212.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283802 SCANS=6458 54.144321 1129.579956 57.461948 1203.51001 65.675056 1148.890015 69.070534 5047.609863 71.047157 1146.939941 71.049957 14059.419922 73.430771 1401.76001 77.151314 1351.290039 86.09687 2502.969971 90.055573 5686.72998 90.977226 1418.52002 93.836639 1301.130005 95.060837 1405.890015 98.060417 5506.819824 98.838577 1375.319946 99.044563 149688.140625 102.055283 4071.52002 110.060303 12907.429688 112.076172 16287.769531 129.058289 1511.880005 129.102371 82051.25 130.402115 1112.599976 132.799301 1975.959961 158.117477 3270.120117 166.12265 4100.350098 175.143829 12098.929688 181.133377 12485.089844 208.955353 2359.689941 209.128433 168657.921875 214.318314 1470.079956 227.138885 94098.867188 255.170731 10289.219727 265.256622 1769.709961 273.122833 2913.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016283804 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_212.mzML:scan:2020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283804 SCANS=6459 50.441441 1319.619995 55.355259 1188.910034 59.519909 1155.47998 61.937969 1292.459961 63.75378 1159.72998 64.840523 1589.939941 69.452797 1172.869995 75.248367 1275.27002 75.530739 1237.290039 91.054703 2990.879883 93.070213 6989.279785 95.049812 2597.659912 103.05455 4895.160156 108.972931 1433.099976 112.076172 3111.860107 117.129898 1280.670044 121.065048 79422.15625 147.315308 1397.599976 149.096115 2411.659912 193.086304 5257.390137 232.13298 4314.049805 257.071899 1486.76001 265.468506 1599.819946 276.125 1987.619995 304.154022 76367.023438 349.149414 1991.119995 349.189758 1785.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016283806 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283806 SCANS=6460 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016283809 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_212.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283809 SCANS=6461 65.559174 1149.880005 70.065948 25058.609375 83.724037 1255.599976 90.055557 4854.75 91.058548 1317.280029 92.552841 1475.880005 95.060577 1316.859985 112.112267 1588.390015 116.070953 111016.570312 118.085861 1596.280029 129.138321 1569.619995 129.668396 1494.910034 149.282928 1203.819946 152.584381 1383.630005 172.061218 1545.589966 173.193832 1469.800049 220.967224 1302.369995 226.388885 1343.140015 232.026382 1464.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016283811 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-serine_L-threonine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H16N2O6/c1-3-4-8(16)12-7(5-14)10(17)13-9(6(2)15)11(18)19/h6-7,9,14-15H,5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,9+/m1/s1 INCHIAUX=GRZYDMOEHXEBKI-BHNWBGBOSA-N PUBMED=AP_212.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283811 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283811 SCANS=6462 65.559174 1149.880005 70.065948 25058.609375 83.724037 1255.599976 90.055557 4854.75 91.058548 1317.280029 92.552841 1475.880005 95.060577 1316.859985 112.112267 1588.390015 116.070953 111016.570312 118.085861 1596.280029 129.138321 1569.619995 129.668396 1494.910034 149.282928 1203.819946 152.584381 1383.630005 172.061218 1545.589966 173.193832 1469.800049 220.967224 1302.369995 226.388885 1343.140015 232.026382 1464.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016283813 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_212.mzML:scan:2020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283813 SCANS=6463 50.441441 1319.619995 55.355259 1188.910034 59.519909 1155.47998 61.937969 1292.459961 63.75378 1159.72998 64.840523 1589.939941 69.452797 1172.869995 75.248367 1275.27002 75.530739 1237.290039 91.054703 2990.879883 93.070213 6989.279785 95.049812 2597.659912 103.05455 4895.160156 108.972931 1433.099976 112.076172 3111.860107 117.129898 1280.670044 121.065048 79422.15625 147.315308 1397.599976 149.096115 2411.659912 193.086304 5257.390137 232.13298 4314.049805 257.071899 1486.76001 265.468506 1599.819946 276.125 1987.619995 304.154022 76367.023438 349.149414 1991.119995 349.189758 1785.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016283815 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_212.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283815 SCANS=6464 54.144321 1129.579956 57.461948 1203.51001 65.675056 1148.890015 69.070534 5047.609863 71.047157 1146.939941 71.049957 14059.419922 73.430771 1401.76001 77.151314 1351.290039 86.09687 2502.969971 90.055573 5686.72998 90.977226 1418.52002 93.836639 1301.130005 95.060837 1405.890015 98.060417 5506.819824 98.838577 1375.319946 99.044563 149688.140625 102.055283 4071.52002 110.060303 12907.429688 112.076172 16287.769531 129.058289 1511.880005 129.102371 82051.25 130.402115 1112.599976 132.799301 1975.959961 158.117477 3270.120117 166.12265 4100.350098 175.143829 12098.929688 181.133377 12485.089844 208.955353 2359.689941 209.128433 168657.921875 214.318314 1470.079956 227.138885 94098.867188 255.170731 10289.219727 265.256622 1769.709961 273.122833 2913.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016283817 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_212.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283817 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283817 SCANS=6465 59.29208 1463.689941 65.03968 1492.27002 78.492653 1537.599976 79.05513 6362.209961 82.825317 1529.939941 87.261436 1522.369995 91.012283 1784.209961 91.055077 6439.649902 92.547989 2027.199951 92.587883 1754.069946 93.070427 9989.719727 95.049728 2507.959961 103.05471 63468.691406 107.049408 20156.779297 111.0289 1487.699951 119.073357 1779.849976 120.081108 1438902.875 126.077637 1767.640015 131.039993 3358.949951 131.049301 44016.789062 145.225098 1877.599976 149.059891 38409.179688 164.920334 2370.98999 166.086334 709437.9375 213.063766 1808.380005 229.260635 2229.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016283819 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_212.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283819 SCANS=6466 57.860352 1464.25 59.07991 1145.209961 59.63504 1308.119995 71.336967 1232.77002 75.563133 1342.589966 77.963097 1217.459961 80.077553 1334.949951 83.905792 1417.109985 91.083557 1524.5 95.902847 1403.709961 120.080658 1421.959961 160.076096 4669.75 188.068207 101260.289062 257.064117 1560.099976 334.617065 1650.619995 340.74939 1697.089966 348.381287 1660.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016283821 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283821 SCANS=6467 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016283823 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283823 SCANS=6468 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283825 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283825 SCANS=6469 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283827 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283827 SCANS=6470 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283829 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283829 SCANS=6471 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283831 PEPMASS=561.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-isoleucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C33H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(36)35-31(27(3)5-2)32(37)34-29(33(38)39)26-28-23-20-19-21-24-28/h9-10,12-13,15-16,19-21,23-24,27,29,31H,4-8,11,14,17-18,22,25-26H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/b10-9-,13-12-,16-15-/t27-,29-,31-/m0/s1 INCHIAUX=MLFHTGXMEQKUED-JKNILJMASA-N PUBMED=AP_212.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283831 SCANS=6472 50.01646 1524.699951 55.092232 1658.72998 56.91605 1717.410034 62.04361 1531.339966 62.589512 1583.540039 65.345131 1614.869995 69.07077 1981.780029 70.234352 1604.130005 85.065323 2495.689941 86.097107 36341.070312 91.054626 2381.909912 95.085838 3754.26001 103.123337 3330.47998 105.070473 4384.669922 107.085762 2736.01001 119.085777 4377.910156 121.101517 2286.27002 132.468948 2181.909912 133.101669 4279.390137 135.117294 1977.030029 144.081238 4777.910156 144.338867 1898.390015 145.101395 3514.199951 146.059998 8818.639648 147.11618 2662.699951 149.132767 1809.0 157.101105 2517.080078 159.091721 4508.580078 161.131485 2233.199951 168.13858 2725.820068 170.08989 2132.639893 170.153793 18902.279297 185.134537 2505.25 185.16481 5861.169922 187.180573 59091.21875 188.070404 19212.740234 199.148544 3409.810059 201.16423 4830.819824 205.096802 8936.120117 211.148087 2275.370117 213.165344 2410.550049 215.179932 3406.02002 229.196564 2307.689941 243.17395 2305.76001 269.222473 4039.449951 321.255829 4706.580078 339.268951 10758.230469 410.341797 2338.939941 424.356842 3413.350098 427.367554 5847.75 441.382874 20914.349609 459.391632 4323.740234 507.434204 2737.610107 525.441467 94449.039062 543.36084 3917.370117 543.450928 34368.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016283833 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_212.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283833 SCANS=6473 50.395901 1407.579956 53.499981 1212.920044 81.530273 1410.5 81.883034 1307.609985 89.176048 1473.939941 101.859306 1369.459961 130.065125 2499.080078 144.080826 5243.140137 158.060196 18489.320312 172.075882 21699.740234 174.054291 7259.149902 186.092209 2154.550049 200.070786 28497.759766 200.106522 2651.850098 218.081055 3240.97998 246.113571 2023.97998 262.071655 4427.240234 275.668427 1502.939941 288.85672 1576.119995 290.102783 1679.76001 308.113251 4253.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016283835 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283835 SCANS=6474 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016283837 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283837 SCANS=6475 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283839 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_212.mzML:scan:2878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283839 SCANS=6476 52.55579 1356.140015 69.070763 3052.73999 71.822838 1455.829956 89.060387 6364.319824 94.951729 1320.98999 98.984871 2949.199951 105.56395 1626.959961 113.531067 1649.109985 116.049919 5819.200195 128.049759 6620.870117 133.08606 7131.540039 134.060806 1936.52002 143.060501 6258.450195 144.044525 243455.921875 145.083496 1675.329956 146.060104 23889.589844 162.054611 11968.080078 164.181915 1724.069946 168.14772 1743.359985 171.055298 16492.849609 174.055099 18775.279297 174.992233 2534.919922 187.050217 57169.878906 199.050278 465986.03125 217.061111 12563.839844 240.231827 3685.189941 241.235703 13881.839844 246.680038 1673.060059 251.385162 2003.01001 255.112717 57296.441406 255.13913 2931.5 272.13913 11899.790039 298.11853 120172.703125 316.128326 5595.830078 327.204865 2157.560059 344.26828 2608.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016283841 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283841 SCANS=6477 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283843 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283843 SCANS=6478 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283846 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283846 SCANS=6479 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283848 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_212.mzML:scan:3566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283848 SCANS=6480 71.832237 2083.590088 72.045189 3859.840088 74.097061 6664.600098 88.112762 2368.050049 95.085854 2264.360107 100.075958 11480.900391 130.644196 2402.219971 142.122833 4382.890137 156.139053 2468.23999 158.418533 2370.909912 165.312134 2214.01001 336.325867 91244.609375 368.387115 4011.72998 519.020142 2407.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016283850 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283850 SCANS=6481 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283852 PEPMASS=561.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-isoleucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C33H50N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(36)35-31(27(3)5-2)32(37)34-29(33(38)39)26-28-23-20-19-21-24-28/h9-10,12-13,15-16,19-21,23-24,27,29,31H,4-8,11,14,17-18,22,25-26H2,1-3H3,(H,34,37)(H,35,36)(H,38,39)/b10-9-,13-12-,16-15-/t27-,29+,31-/m1/s1 INCHIAUX=MLFHTGXMEQKUED-YQWAWDFOSA-N PUBMED=AP_212.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283852 SCANS=6482 50.01646 1524.699951 55.092232 1658.72998 56.91605 1717.410034 62.04361 1531.339966 62.589512 1583.540039 65.345131 1614.869995 69.07077 1981.780029 70.234352 1604.130005 85.065323 2495.689941 86.097107 36341.070312 91.054626 2381.909912 95.085838 3754.26001 103.123337 3330.47998 105.070473 4384.669922 107.085762 2736.01001 119.085777 4377.910156 121.101517 2286.27002 132.468948 2181.909912 133.101669 4279.390137 135.117294 1977.030029 144.081238 4777.910156 144.338867 1898.390015 145.101395 3514.199951 146.059998 8818.639648 147.11618 2662.699951 149.132767 1809.0 157.101105 2517.080078 159.091721 4508.580078 161.131485 2233.199951 168.13858 2725.820068 170.08989 2132.639893 170.153793 18902.279297 185.134537 2505.25 185.16481 5861.169922 187.180573 59091.21875 188.070404 19212.740234 199.148544 3409.810059 201.16423 4830.819824 205.096802 8936.120117 211.148087 2275.370117 213.165344 2410.550049 215.179932 3406.02002 229.196564 2307.689941 243.17395 2305.76001 269.222473 4039.449951 321.255829 4706.580078 339.268951 10758.230469 410.341797 2338.939941 424.356842 3413.350098 427.367554 5847.75 441.382874 20914.349609 459.391632 4323.740234 507.434204 2737.610107 525.441467 94449.039062 543.36084 3917.370117 543.450928 34368.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016283855 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_212.mzML:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283855 SCANS=6483 55.284649 1265.72998 68.283852 1522.969971 72.081482 2040.719971 74.625847 1387.290039 86.627068 1403.709961 89.06031 2652.939941 102.055138 3082.620117 113.071312 5890.439941 127.086632 1878.780029 130.086868 1815.640015 133.08609 3052.899902 143.886719 1781.130005 145.061096 2201.429932 155.117905 22991.339844 170.154831 2406.870117 198.12381 42565.648438 205.340271 1625.73999 227.139145 10161.099609 244.165436 18130.089844 342.238556 13898.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016283857 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283857 SCANS=6484 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283858 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_212.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283858 SCANS=6485 53.524181 1455.869995 61.907249 1348.420044 63.5602 1581.420044 70.02327 1416.609985 84.08139 6948.959961 86.097069 10394.629883 90.595947 1830.140015 91.054916 14350.0 95.049469 6757.790039 98.096863 1798.630005 107.049377 2089.399902 108.806877 1457.77002 112.112083 2699.540039 119.049423 33215.488281 121.065117 2280.439941 123.044327 56468.339844 123.053421 3085.290039 129.13858 1700.719971 130.08638 1815.160034 136.075775 187488.390625 144.080475 1869.430054 147.04422 29718.070312 147.112976 2440.790039 158.026154 2306.97998 159.957657 1857.089966 160.076065 2521.26001 165.054733 169651.21875 170.966324 1574.01001 172.076309 5001.669922 173.140411 2535.25 176.037033 2284.030029 182.081223 173275.4375 200.070267 2872.47998 204.032074 2043.050049 223.308884 1816.630005 232.026077 1603.719971 235.067993 2029.859985 247.043976 3917.120117 289.120361 5925.580078 294.961517 1651.099976 299.104797 1935.800049 317.115662 20464.980469 346.175873 5069.0 363.20282 5964.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016283861 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_212.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283861 SCANS=6486 64.911041 1138.150024 65.006477 1285.680054 67.166077 1323.47998 69.070824 4325.620117 74.346916 1454.689941 84.044922 1522.5 86.097099 209110.734375 89.99894 1298.660034 96.392853 1564.540039 103.948578 1347.199951 112.039612 3039.550049 112.112549 1439.609985 132.102051 220970.53125 140.034302 7849.52002 158.044693 15640.139648 209.808136 1414.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016283863 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_212.mzML:scan:2054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283863 SCANS=6487 55.055222 2557.370117 65.901314 1286.98999 70.833923 1212.689941 91.054817 7652.910156 91.379967 1292.839966 92.55349 3685.530029 93.070396 18701.109375 95.049553 3206.52002 96.49395 1369.290039 98.817551 1618.300049 100.076241 8940.94043 103.054863 13184.990234 121.065079 237533.875 138.091034 8553.240234 149.096252 12415.240234 164.07077 11787.900391 164.539047 1470.280029 165.054367 1743.51001 182.935852 1662.160034 193.08606 39150.421875 198.650177 1535.619995 201.206909 1499.920044 208.060013 1560.380005 210.112213 23447.349609 220.133118 25541.220703 236.092178 3091.48999 248.164536 11962.290039 260.986267 1409.790039 264.123352 8951.0 268.368317 1493.069946 286.464386 1407.01001 292.154175 217787.59375 315.929077 1786.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016283865 PEPMASS=248.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_212.mzML:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283865 SCANS=6488 58.72123 1205.599976 70.065964 36879.179688 75.868843 1097.48999 86.060661 1316.530029 88.303467 1078.109985 90.055412 3003.98999 91.943123 1354.939941 96.044678 1752.540039 96.630547 1230.910034 98.097107 6209.629883 113.071342 35026.109375 114.05529 24372.779297 115.086647 1552.339966 132.179596 1152.380005 132.804672 1254.219971 139.050537 7702.890137 141.065948 7098.939941 141.102005 2605.840088 142.086365 131650.8125 159.076614 1433.23999 184.096619 2467.389893 185.055206 1259.420044 185.09227 5804.02002 187.10817 5003.509766 213.087555 3587.5 231.097778 15550.900391 248.138947 1903.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016283867 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283867 SCANS=6489 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016283869 PEPMASS=557.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-methionine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H60N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25-38-4)30(35)33-29(26(2)3)31(36)37/h26-27,29H,5-25H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=ZVNCONDRZMXMKO-YTMVLYRLSA-N PUBMED=AP_212.mzML:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283869 SCANS=6490 54.291088 1715.459961 58.420219 1767.550049 79.054626 3171.610107 80.984192 2100.120117 81.070007 7886.450195 84.094727 1933.910034 91.054413 5352.089844 93.069862 8801.379883 95.085648 7520.259766 100.076332 10129.049805 105.070396 10159.019531 105.075821 2221.149902 107.086067 13105.400391 109.100983 9480.540039 117.069473 2701.620117 121.065117 163207.03125 121.101189 12561.089844 125.096573 2521.709961 131.0849 6754.580078 133.101166 12702.69043 135.11673 15598.469727 136.075439 4544.459961 138.0811 3447.409912 138.091415 69465.976562 143.084396 2514.899902 145.100632 9701.639648 147.117157 20352.529297 149.132858 11853.070312 155.679886 2077.23999 157.100739 2969.47998 159.116837 13351.929688 161.131836 9551.370117 163.111099 2809.550049 163.147476 3902.090088 164.070374 4515.27002 173.132843 5515.669922 175.147141 5898.299805 177.126633 6094.830078 183.117523 2903.919922 185.131531 3127.600098 187.148041 6891.549805 189.163269 4371.77002 191.142792 3665.48999 199.146912 3875.399902 201.163925 25113.230469 211.146332 3428.75 213.162659 3821.219971 215.179657 26720.839844 220.133301 51070.859375 225.162857 3138.399902 227.178619 3092.469971 229.158249 5582.549805 229.194046 9279.80957 234.148575 15024.889648 241.195618 2458.939941 243.210632 7866.700195 246.149368 3003.550049 248.164047 6043.560059 260.163605 5013.240234 262.179962 3108.159912 274.178894 8656.830078 276.194885 2954.879883 286.179596 2875.399902 287.761108 2562.76001 288.194672 3347.189941 297.256012 2843.27002 300.195374 5567.02002 314.209595 4165.459961 321.256409 12153.599609 328.226471 5084.549805 339.267822 23568.519531 340.225647 3183.550049 354.24353 2725.969971 368.259491 5259.540039 380.256012 3603.899902 382.273712 3319.280029 476.352631 306668.90625 485.371246 2751.51001 494.362549 81484.25 511.354736 2873.379883 557.392883 518516.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016283870 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_212.mzML:scan:2830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283870 SCANS=6491 62.955601 1201.040039 65.341217 1182.920044 71.086548 4498.27002 80.948647 3429.179932 89.979607 1339.01001 90.977547 5208.959961 91.055061 3709.100098 93.070503 8267.769531 99.081306 3920.689941 103.055092 5968.97998 116.176277 1570.390015 120.125237 1535.329956 121.065132 159688.609375 138.091354 18406.029297 148.056915 1525.920044 149.096039 7322.930176 182.082245 4639.990234 188.035339 4126.279785 193.08609 41881.339844 207.968246 1682.319946 210.112228 38335.25 216.064362 1931.949951 236.164124 8989.400391 236.428406 1536.030029 264.196014 23555.580078 280.153992 16849.320312 308.185547 164880.5625 353.229706 18881.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016283872 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_212.mzML:scan:2712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283872 SCANS=6492 53.383598 1205.23999 55.982891 1540.650024 56.10297 1033.469971 58.17297 1514.189941 69.778236 1328.439941 71.086273 6187.919922 80.948738 2458.929932 90.977043 1681.209961 91.054626 1752.400024 93.070503 3593.01001 99.080963 3353.120117 103.054398 2484.379883 121.065079 78070.546875 126.885139 1592.099976 138.091461 9692.44043 149.096298 3116.939941 156.553528 1720.949951 177.800934 1390.130005 188.034821 3985.379883 188.693878 1633.180054 193.086227 19739.320312 210.112503 24073.039062 236.165039 3061.27002 251.484482 1556.300049 264.195374 8355.860352 280.15506 10196.110352 308.185547 97074.460938 353.228882 8651.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016283874 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_212.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283874 SCANS=6493 50.395901 1407.579956 53.499981 1212.920044 81.530273 1410.5 81.883034 1307.609985 89.176048 1473.939941 101.859306 1369.459961 130.065125 2499.080078 144.080826 5243.140137 158.060196 18489.320312 172.075882 21699.740234 174.054291 7259.149902 186.092209 2154.550049 200.070786 28497.759766 200.106522 2651.850098 218.081055 3240.97998 246.113571 2023.97998 262.071655 4427.240234 275.668427 1502.939941 288.85672 1576.119995 290.102783 1679.76001 308.113251 4253.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016283876 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283876 SCANS=6494 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016283878 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_212.mzML:scan:2054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283878 SCANS=6495 55.055222 2557.370117 65.901314 1286.98999 70.833923 1212.689941 91.054817 7652.910156 91.379967 1292.839966 92.55349 3685.530029 93.070396 18701.109375 95.049553 3206.52002 96.49395 1369.290039 98.817551 1618.300049 100.076241 8940.94043 103.054863 13184.990234 121.065079 237533.875 138.091034 8553.240234 149.096252 12415.240234 164.07077 11787.900391 164.539047 1470.280029 165.054367 1743.51001 182.935852 1662.160034 193.08606 39150.421875 198.650177 1535.619995 201.206909 1499.920044 208.060013 1560.380005 210.112213 23447.349609 220.133118 25541.220703 236.092178 3091.48999 248.164536 11962.290039 260.986267 1409.790039 264.123352 8951.0 268.368317 1493.069946 286.464386 1407.01001 292.154175 217787.59375 315.929077 1786.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016283880 PEPMASS=557.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-phenylalanine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)35-30(27-29-24-21-20-22-25-29)33(38)36-32(28(2)3)34(39)40/h11-12,20-22,24-25,28,30,32H,4-10,13-19,23,26-27H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/b12-11-/t30-,32-/m0/s1 INCHIAUX=UONLFOKMTFWLTK-TWGOSUNFSA-N PUBMED=AP_212.mzML:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283880 SCANS=6496 54.291088 1715.459961 58.420219 1767.550049 79.054626 3171.610107 80.984192 2100.120117 81.070007 7886.450195 84.094727 1933.910034 91.054413 5352.089844 93.069862 8801.379883 95.085648 7520.259766 100.076332 10129.049805 105.070396 10159.019531 105.075821 2221.149902 107.086067 13105.400391 109.100983 9480.540039 117.069473 2701.620117 121.065117 163207.03125 121.101189 12561.089844 125.096573 2521.709961 131.0849 6754.580078 133.101166 12702.69043 135.11673 15598.469727 136.075439 4544.459961 138.0811 3447.409912 138.091415 69465.976562 143.084396 2514.899902 145.100632 9701.639648 147.117157 20352.529297 149.132858 11853.070312 155.679886 2077.23999 157.100739 2969.47998 159.116837 13351.929688 161.131836 9551.370117 163.111099 2809.550049 163.147476 3902.090088 164.070374 4515.27002 173.132843 5515.669922 175.147141 5898.299805 177.126633 6094.830078 183.117523 2903.919922 185.131531 3127.600098 187.148041 6891.549805 189.163269 4371.77002 191.142792 3665.48999 199.146912 3875.399902 201.163925 25113.230469 211.146332 3428.75 213.162659 3821.219971 215.179657 26720.839844 220.133301 51070.859375 225.162857 3138.399902 227.178619 3092.469971 229.158249 5582.549805 229.194046 9279.80957 234.148575 15024.889648 241.195618 2458.939941 243.210632 7866.700195 246.149368 3003.550049 248.164047 6043.560059 260.163605 5013.240234 262.179962 3108.159912 274.178894 8656.830078 276.194885 2954.879883 286.179596 2875.399902 287.761108 2562.76001 288.194672 3347.189941 297.256012 2843.27002 300.195374 5567.02002 314.209595 4165.459961 321.256409 12153.599609 328.226471 5084.549805 339.267822 23568.519531 340.225647 3183.550049 354.24353 2725.969971 368.259491 5259.540039 380.256012 3603.899902 382.273712 3319.280029 476.352631 306668.90625 485.371246 2751.51001 494.362549 81484.25 511.354736 2873.379883 557.392883 518516.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016283882 PEPMASS=557.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_D-methionine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H60N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25-38-4)30(35)33-29(26(2)3)31(36)37/h26-27,29H,5-25H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)/t27-,29+/m1/s1 INCHIAUX=ZVNCONDRZMXMKO-PXJZQJOASA-N PUBMED=AP_212.mzML:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283882 SCANS=6497 54.291088 1715.459961 58.420219 1767.550049 79.054626 3171.610107 80.984192 2100.120117 81.070007 7886.450195 84.094727 1933.910034 91.054413 5352.089844 93.069862 8801.379883 95.085648 7520.259766 100.076332 10129.049805 105.070396 10159.019531 105.075821 2221.149902 107.086067 13105.400391 109.100983 9480.540039 117.069473 2701.620117 121.065117 163207.03125 121.101189 12561.089844 125.096573 2521.709961 131.0849 6754.580078 133.101166 12702.69043 135.11673 15598.469727 136.075439 4544.459961 138.0811 3447.409912 138.091415 69465.976562 143.084396 2514.899902 145.100632 9701.639648 147.117157 20352.529297 149.132858 11853.070312 155.679886 2077.23999 157.100739 2969.47998 159.116837 13351.929688 161.131836 9551.370117 163.111099 2809.550049 163.147476 3902.090088 164.070374 4515.27002 173.132843 5515.669922 175.147141 5898.299805 177.126633 6094.830078 183.117523 2903.919922 185.131531 3127.600098 187.148041 6891.549805 189.163269 4371.77002 191.142792 3665.48999 199.146912 3875.399902 201.163925 25113.230469 211.146332 3428.75 213.162659 3821.219971 215.179657 26720.839844 220.133301 51070.859375 225.162857 3138.399902 227.178619 3092.469971 229.158249 5582.549805 229.194046 9279.80957 234.148575 15024.889648 241.195618 2458.939941 243.210632 7866.700195 246.149368 3003.550049 248.164047 6043.560059 260.163605 5013.240234 262.179962 3108.159912 274.178894 8656.830078 276.194885 2954.879883 286.179596 2875.399902 287.761108 2562.76001 288.194672 3347.189941 297.256012 2843.27002 300.195374 5567.02002 314.209595 4165.459961 321.256409 12153.599609 328.226471 5084.549805 339.267822 23568.519531 340.225647 3183.550049 354.24353 2725.969971 368.259491 5259.540039 380.256012 3603.899902 382.273712 3319.280029 476.352631 306668.90625 485.371246 2751.51001 494.362549 81484.25 511.354736 2873.379883 557.392883 518516.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016283884 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_212.mzML:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283884 SCANS=6498 55.284649 1265.72998 68.283852 1522.969971 72.081482 2040.719971 74.625847 1387.290039 86.627068 1403.709961 89.06031 2652.939941 102.055138 3082.620117 113.071312 5890.439941 127.086632 1878.780029 130.086868 1815.640015 133.08609 3052.899902 143.886719 1781.130005 145.061096 2201.429932 155.117905 22991.339844 170.154831 2406.870117 198.12381 42565.648438 205.340271 1625.73999 227.139145 10161.099609 244.165436 18130.089844 342.238556 13898.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016283886 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_212.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283886 SCANS=6499 64.911041 1138.150024 65.006477 1285.680054 67.166077 1323.47998 69.070824 4325.620117 74.346916 1454.689941 84.044922 1522.5 86.097099 209110.734375 89.99894 1298.660034 96.392853 1564.540039 103.948578 1347.199951 112.039612 3039.550049 112.112549 1439.609985 132.102051 220970.53125 140.034302 7849.52002 158.044693 15640.139648 209.808136 1414.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016283888 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283888 SCANS=6500 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283891 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_212.mzML:scan:3566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283891 SCANS=6501 71.832237 2083.590088 72.045189 3859.840088 74.097061 6664.600098 88.112762 2368.050049 95.085854 2264.360107 100.075958 11480.900391 130.644196 2402.219971 142.122833 4382.890137 156.139053 2468.23999 158.418533 2370.909912 165.312134 2214.01001 336.325867 91244.609375 368.387115 4011.72998 519.020142 2407.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016283893 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_212.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283893 SCANS=6502 53.524181 1455.869995 61.907249 1348.420044 63.5602 1581.420044 70.02327 1416.609985 84.08139 6948.959961 86.097069 10394.629883 90.595947 1830.140015 91.054916 14350.0 95.049469 6757.790039 98.096863 1798.630005 107.049377 2089.399902 108.806877 1457.77002 112.112083 2699.540039 119.049423 33215.488281 121.065117 2280.439941 123.044327 56468.339844 123.053421 3085.290039 129.13858 1700.719971 130.08638 1815.160034 136.075775 187488.390625 144.080475 1869.430054 147.04422 29718.070312 147.112976 2440.790039 158.026154 2306.97998 159.957657 1857.089966 160.076065 2521.26001 165.054733 169651.21875 170.966324 1574.01001 172.076309 5001.669922 173.140411 2535.25 176.037033 2284.030029 182.081223 173275.4375 200.070267 2872.47998 204.032074 2043.050049 223.308884 1816.630005 232.026077 1603.719971 235.067993 2029.859985 247.043976 3917.120117 289.120361 5925.580078 294.961517 1651.099976 299.104797 1935.800049 317.115662 20464.980469 346.175873 5069.0 363.20282 5964.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016283894 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283894 SCANS=6503 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283897 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283897 SCANS=6504 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283899 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283899 SCANS=6505 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283901 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-serine_L-threonine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H16N2O6/c1-3-4-8(16)12-7(5-14)10(17)13-9(6(2)15)11(18)19/h6-7,9,14-15H,5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,9+/m1/s1 INCHIAUX=GRZYDMOEHXEBKI-FJXKBIBVSA-N PUBMED=AP_212.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283901 SCANS=6506 65.559174 1149.880005 70.065948 25058.609375 83.724037 1255.599976 90.055557 4854.75 91.058548 1317.280029 92.552841 1475.880005 95.060577 1316.859985 112.112267 1588.390015 116.070953 111016.570312 118.085861 1596.280029 129.138321 1569.619995 129.668396 1494.910034 149.282928 1203.819946 152.584381 1383.630005 172.061218 1545.589966 173.193832 1469.800049 220.967224 1302.369995 226.388885 1343.140015 232.026382 1464.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016283902 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_212.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283902 SCANS=6507 64.911041 1138.150024 65.006477 1285.680054 67.166077 1323.47998 69.070824 4325.620117 74.346916 1454.689941 84.044922 1522.5 86.097099 209110.734375 89.99894 1298.660034 96.392853 1564.540039 103.948578 1347.199951 112.039612 3039.550049 112.112549 1439.609985 132.102051 220970.53125 140.034302 7849.52002 158.044693 15640.139648 209.808136 1414.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016283904 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_212.mzML:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283904 SCANS=6508 55.284649 1265.72998 68.283852 1522.969971 72.081482 2040.719971 74.625847 1387.290039 86.627068 1403.709961 89.06031 2652.939941 102.055138 3082.620117 113.071312 5890.439941 127.086632 1878.780029 130.086868 1815.640015 133.08609 3052.899902 143.886719 1781.130005 145.061096 2201.429932 155.117905 22991.339844 170.154831 2406.870117 198.12381 42565.648438 205.340271 1625.73999 227.139145 10161.099609 244.165436 18130.089844 342.238556 13898.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016283906 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283906 SCANS=6509 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016283908 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_212.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283908 SCANS=6510 59.29208 1463.689941 65.03968 1492.27002 78.492653 1537.599976 79.05513 6362.209961 82.825317 1529.939941 87.261436 1522.369995 91.012283 1784.209961 91.055077 6439.649902 92.547989 2027.199951 92.587883 1754.069946 93.070427 9989.719727 95.049728 2507.959961 103.05471 63468.691406 107.049408 20156.779297 111.0289 1487.699951 119.073357 1779.849976 120.081108 1438902.875 126.077637 1767.640015 131.039993 3358.949951 131.049301 44016.789062 145.225098 1877.599976 149.059891 38409.179688 164.920334 2370.98999 166.086334 709437.9375 213.063766 1808.380005 229.260635 2229.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016283910 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_212.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283910 SCANS=6511 57.860352 1464.25 59.07991 1145.209961 59.63504 1308.119995 71.336967 1232.77002 75.563133 1342.589966 77.963097 1217.459961 80.077553 1334.949951 83.905792 1417.109985 91.083557 1524.5 95.902847 1403.709961 120.080658 1421.959961 160.076096 4669.75 188.068207 101260.289062 257.064117 1560.099976 334.617065 1650.619995 340.74939 1697.089966 348.381287 1660.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016283913 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283913 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283913 SCANS=6512 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016283915 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_212.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283915 SCANS=6513 65.559174 1149.880005 70.065948 25058.609375 83.724037 1255.599976 90.055557 4854.75 91.058548 1317.280029 92.552841 1475.880005 95.060577 1316.859985 112.112267 1588.390015 116.070953 111016.570312 118.085861 1596.280029 129.138321 1569.619995 129.668396 1494.910034 149.282928 1203.819946 152.584381 1383.630005 172.061218 1545.589966 173.193832 1469.800049 220.967224 1302.369995 226.388885 1343.140015 232.026382 1464.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016283917 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_212.mzML:scan:3566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283917 SCANS=6514 71.832237 2083.590088 72.045189 3859.840088 74.097061 6664.600098 88.112762 2368.050049 95.085854 2264.360107 100.075958 11480.900391 130.644196 2402.219971 142.122833 4382.890137 156.139053 2468.23999 158.418533 2370.909912 165.312134 2214.01001 336.325867 91244.609375 368.387115 4011.72998 519.020142 2407.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016283919 PEPMASS=527.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H54N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)31-23-20-21-26(31)28(33)30-25(24-36)29(34)35/h25-26,36H,2-24H2,1H3,(H,30,33)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=XPVBEEKEUXAQKG-UIOOFZCWSA-N PUBMED=AP_212.mzML:scan:3135 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283919 SCANS=6515 51.91711 2177.820068 57.070702 2520.080078 65.167717 2082.51001 66.493271 2021.469971 67.055038 4711.350098 69.070534 2477.159912 71.086258 3979.679932 74.068947 2181.209961 80.017372 2410.580078 80.067947 2105.300049 81.070663 5316.049805 83.086288 3008.060059 85.029022 6646.47998 85.101593 2912.48999 87.044777 3452.840088 89.060387 143723.0625 90.063591 22166.390625 93.070793 3038.25 95.086197 7158.419922 97.101433 2211.580078 103.039482 24701.810547 105.054893 2936.459961 107.070671 7133.870117 109.10141 4238.959961 115.054604 4182.52002 116.64196 2448.350098 117.070137 16203.929688 119.147781 3058.300049 130.065201 4930.97998 130.086731 9657.639648 132.081253 6745.399902 133.08609 143714.375 134.089386 38680.789062 143.07338 9858.330078 144.080902 1368308.375 145.084229 4901.129883 148.621216 3071.810059 155.059906 3445.620117 156.775208 2985.97998 159.092087 2896.909912 160.075119 5159.459961 161.107422 169814.8125 172.075882 2841.159912 177.111984 38109.890625 178.116013 15734.219727 178.129379 2904.5 193.180695 2390.929932 195.123657 4184.930176 221.137512 6198.669922 239.148499 5184.330078 240.153107 4638.620117 283.175598 6211.310059 284.179565 4459.870117 308.295074 3339.449951 310.309845 6866.72998 311.000763 2478.389893 327.200897 37989.050781 328.204651 34529.03125 336.358307 2727.439941 340.015228 2515.360107 366.371399 3521.120117 367.37735 9230.450195 403.830017 2992.199951 406.311005 17106.490234 408.325653 35161.390625 423.337463 52598.609375 425.35257 170815.328125 445.592682 2404.25 527.501709 14506.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016283921 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283921 SCANS=6516 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283923 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283923 SCANS=6517 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283926 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_212.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283926 SCANS=6518 56.05032 11511.540039 57.27235 1067.910034 61.011452 5843.890137 66.391678 1144.939941 72.08168 2096.600098 75.227333 1304.619995 84.081421 1830.25 86.096992 4203.939941 87.02681 2293.899902 97.744293 1296.5 102.055397 8771.450195 104.053322 55882.570312 112.112503 1774.290039 117.707718 1256.890015 121.065491 1765.079956 129.138931 1818.27002 132.101578 3264.159912 133.031906 57959.460938 145.097382 1489.01001 150.058456 140575.640625 152.101349 3936.149902 158.044144 1725.5 162.092209 1494.52002 178.24437 1475.790039 186.070099 2244.73999 192.034653 1295.920044 194.049469 1913.51001 197.805923 1498.77002 212.060089 2403.120117 238.038315 4450.879883 243.644119 1543.02002 256.049194 9933.049805 266.034332 3601.060059 307.165192 2437.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016283928 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_212.mzML:scan:2710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283928 SCANS=6519 51.627781 1105.469971 56.390629 1260.97998 71.086456 17996.589844 71.090172 2716.889893 77.262642 1354.959961 91.054893 4571.580078 93.031433 1494.530029 93.070557 14610.320312 95.049622 1977.069946 99.080978 5501.72998 103.05471 8018.330078 104.50412 1377.599976 105.044937 1563.170044 121.065117 182402.609375 130.369171 1581.22998 138.091248 20950.140625 149.09639 10083.129883 182.081482 3529.25 193.08606 48086.550781 210.112518 50794.808594 236.164444 9515.290039 264.196014 19471.769531 280.153961 18562.130859 308.185638 192984.984375 321.878693 1819.869995 342.520691 1520.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016283930 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_212.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283930 SCANS=6520 59.369091 1328.550049 59.978939 1236.930054 71.086411 20161.109375 91.054764 14025.110352 93.07048 34269.261719 95.049667 7620.879883 99.080856 15989.419922 103.054733 22990.019531 105.044907 2544.26001 116.107399 5126.879883 121.065102 546544.75 128.664291 1765.949951 138.09137 57525.101562 142.12326 2125.280029 144.138962 4201.649902 149.096237 22610.5 165.054657 4377.100098 182.081467 12110.69043 191.47084 1549.839966 193.08606 133617.5625 207.807297 1934.800049 210.112488 141799.09375 228.122864 2830.040039 236.164551 33777.679688 264.19577 75259.59375 280.154266 60726.078125 291.906647 1690.189941 308.185547 435934.90625 349.578766 1807.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016283932 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283932 SCANS=6521 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016283934 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_212.mzML:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283934 SCANS=6522 52.8615 1465.390015 53.039539 1840.97998 55.046841 1041.430054 62.949059 1423.949951 71.910469 1448.77002 87.732681 1273.97998 91.054893 12284.400391 92.547562 1498.890015 93.070511 31140.689453 95.049751 7257.620117 103.05471 22513.640625 105.045341 1990.359985 112.075958 11292.019531 120.862167 1342.97998 121.065033 269043.15625 148.521362 1404.26001 149.095886 7072.259766 161.526764 1625.27002 164.070267 3005.639893 165.882477 1595.339966 172.17662 1680.699951 193.086243 15716.410156 210.112137 2339.129883 232.132812 9151.5 257.714905 1373.939941 276.122742 4398.049805 304.154114 203962.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016283936 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_212.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283936 SCANS=6523 56.05032 11511.540039 57.27235 1067.910034 61.011452 5843.890137 66.391678 1144.939941 72.08168 2096.600098 75.227333 1304.619995 84.081421 1830.25 86.096992 4203.939941 87.02681 2293.899902 97.744293 1296.5 102.055397 8771.450195 104.053322 55882.570312 112.112503 1774.290039 117.707718 1256.890015 121.065491 1765.079956 129.138931 1818.27002 132.101578 3264.159912 133.031906 57959.460938 145.097382 1489.01001 150.058456 140575.640625 152.101349 3936.149902 158.044144 1725.5 162.092209 1494.52002 178.24437 1475.790039 186.070099 2244.73999 192.034653 1295.920044 194.049469 1913.51001 197.805923 1498.77002 212.060089 2403.120117 238.038315 4450.879883 243.644119 1543.02002 256.049194 9933.049805 266.034332 3601.060059 307.165192 2437.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016283938 PEPMASS=527.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBENHHHUKSESFB-ZZMAAMMKSA-N PUBMED=AP_212.mzML:scan:3135 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283938 SCANS=6524 51.91711 2177.820068 57.070702 2520.080078 65.167717 2082.51001 66.493271 2021.469971 67.055038 4711.350098 69.070534 2477.159912 71.086258 3979.679932 74.068947 2181.209961 80.017372 2410.580078 80.067947 2105.300049 81.070663 5316.049805 83.086288 3008.060059 85.029022 6646.47998 85.101593 2912.48999 87.044777 3452.840088 89.060387 143723.0625 90.063591 22166.390625 93.070793 3038.25 95.086197 7158.419922 97.101433 2211.580078 103.039482 24701.810547 105.054893 2936.459961 107.070671 7133.870117 109.10141 4238.959961 115.054604 4182.52002 116.64196 2448.350098 117.070137 16203.929688 119.147781 3058.300049 130.065201 4930.97998 130.086731 9657.639648 132.081253 6745.399902 133.08609 143714.375 134.089386 38680.789062 143.07338 9858.330078 144.080902 1368308.375 145.084229 4901.129883 148.621216 3071.810059 155.059906 3445.620117 156.775208 2985.97998 159.092087 2896.909912 160.075119 5159.459961 161.107422 169814.8125 172.075882 2841.159912 177.111984 38109.890625 178.116013 15734.219727 178.129379 2904.5 193.180695 2390.929932 195.123657 4184.930176 221.137512 6198.669922 239.148499 5184.330078 240.153107 4638.620117 283.175598 6211.310059 284.179565 4459.870117 308.295074 3339.449951 310.309845 6866.72998 311.000763 2478.389893 327.200897 37989.050781 328.204651 34529.03125 336.358307 2727.439941 340.015228 2515.360107 366.371399 3521.120117 367.37735 9230.450195 403.830017 2992.199951 406.311005 17106.490234 408.325653 35161.390625 423.337463 52598.609375 425.35257 170815.328125 445.592682 2404.25 527.501709 14506.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016283939 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_212.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283939 SCANS=6525 50.395901 1407.579956 53.499981 1212.920044 81.530273 1410.5 81.883034 1307.609985 89.176048 1473.939941 101.859306 1369.459961 130.065125 2499.080078 144.080826 5243.140137 158.060196 18489.320312 172.075882 21699.740234 174.054291 7259.149902 186.092209 2154.550049 200.070786 28497.759766 200.106522 2651.850098 218.081055 3240.97998 246.113571 2023.97998 262.071655 4427.240234 275.668427 1502.939941 288.85672 1576.119995 290.102783 1679.76001 308.113251 4253.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016283942 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_212.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283942 SCANS=6526 54.144321 1129.579956 57.461948 1203.51001 65.675056 1148.890015 69.070534 5047.609863 71.047157 1146.939941 71.049957 14059.419922 73.430771 1401.76001 77.151314 1351.290039 86.09687 2502.969971 90.055573 5686.72998 90.977226 1418.52002 93.836639 1301.130005 95.060837 1405.890015 98.060417 5506.819824 98.838577 1375.319946 99.044563 149688.140625 102.055283 4071.52002 110.060303 12907.429688 112.076172 16287.769531 129.058289 1511.880005 129.102371 82051.25 130.402115 1112.599976 132.799301 1975.959961 158.117477 3270.120117 166.12265 4100.350098 175.143829 12098.929688 181.133377 12485.089844 208.955353 2359.689941 209.128433 168657.921875 214.318314 1470.079956 227.138885 94098.867188 255.170731 10289.219727 265.256622 1769.709961 273.122833 2913.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016283944 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_212.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283944 SCANS=6527 56.05032 11511.540039 57.27235 1067.910034 61.011452 5843.890137 66.391678 1144.939941 72.08168 2096.600098 75.227333 1304.619995 84.081421 1830.25 86.096992 4203.939941 87.02681 2293.899902 97.744293 1296.5 102.055397 8771.450195 104.053322 55882.570312 112.112503 1774.290039 117.707718 1256.890015 121.065491 1765.079956 129.138931 1818.27002 132.101578 3264.159912 133.031906 57959.460938 145.097382 1489.01001 150.058456 140575.640625 152.101349 3936.149902 158.044144 1725.5 162.092209 1494.52002 178.24437 1475.790039 186.070099 2244.73999 192.034653 1295.920044 194.049469 1913.51001 197.805923 1498.77002 212.060089 2403.120117 238.038315 4450.879883 243.644119 1543.02002 256.049194 9933.049805 266.034332 3601.060059 307.165192 2437.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016283947 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_212.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283947 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283947 SCANS=6528 64.911041 1138.150024 65.006477 1285.680054 67.166077 1323.47998 69.070824 4325.620117 74.346916 1454.689941 84.044922 1522.5 86.097099 209110.734375 89.99894 1298.660034 96.392853 1564.540039 103.948578 1347.199951 112.039612 3039.550049 112.112549 1439.609985 132.102051 220970.53125 140.034302 7849.52002 158.044693 15640.139648 209.808136 1414.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016283949 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_212.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283949 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283949 SCANS=6529 54.144321 1129.579956 57.461948 1203.51001 65.675056 1148.890015 69.070534 5047.609863 71.047157 1146.939941 71.049957 14059.419922 73.430771 1401.76001 77.151314 1351.290039 86.09687 2502.969971 90.055573 5686.72998 90.977226 1418.52002 93.836639 1301.130005 95.060837 1405.890015 98.060417 5506.819824 98.838577 1375.319946 99.044563 149688.140625 102.055283 4071.52002 110.060303 12907.429688 112.076172 16287.769531 129.058289 1511.880005 129.102371 82051.25 130.402115 1112.599976 132.799301 1975.959961 158.117477 3270.120117 166.12265 4100.350098 175.143829 12098.929688 181.133377 12485.089844 208.955353 2359.689941 209.128433 168657.921875 214.318314 1470.079956 227.138885 94098.867188 255.170731 10289.219727 265.256622 1769.709961 273.122833 2913.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016283951 PEPMASS=557.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)36-32(28(2)3)33(38)35-30(34(39)40)27-29-24-21-20-22-25-29/h11-12,20-22,24-25,28,30,32H,4-10,13-19,23,26-27H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)/b12-11-/t30-,32-/m0/s1 INCHIAUX=OHLDUZPZNXNMPN-TWGOSUNFSA-N PUBMED=AP_212.mzML:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283951 SCANS=6530 54.291088 1715.459961 58.420219 1767.550049 79.054626 3171.610107 80.984192 2100.120117 81.070007 7886.450195 84.094727 1933.910034 91.054413 5352.089844 93.069862 8801.379883 95.085648 7520.259766 100.076332 10129.049805 105.070396 10159.019531 105.075821 2221.149902 107.086067 13105.400391 109.100983 9480.540039 117.069473 2701.620117 121.065117 163207.03125 121.101189 12561.089844 125.096573 2521.709961 131.0849 6754.580078 133.101166 12702.69043 135.11673 15598.469727 136.075439 4544.459961 138.0811 3447.409912 138.091415 69465.976562 143.084396 2514.899902 145.100632 9701.639648 147.117157 20352.529297 149.132858 11853.070312 155.679886 2077.23999 157.100739 2969.47998 159.116837 13351.929688 161.131836 9551.370117 163.111099 2809.550049 163.147476 3902.090088 164.070374 4515.27002 173.132843 5515.669922 175.147141 5898.299805 177.126633 6094.830078 183.117523 2903.919922 185.131531 3127.600098 187.148041 6891.549805 189.163269 4371.77002 191.142792 3665.48999 199.146912 3875.399902 201.163925 25113.230469 211.146332 3428.75 213.162659 3821.219971 215.179657 26720.839844 220.133301 51070.859375 225.162857 3138.399902 227.178619 3092.469971 229.158249 5582.549805 229.194046 9279.80957 234.148575 15024.889648 241.195618 2458.939941 243.210632 7866.700195 246.149368 3003.550049 248.164047 6043.560059 260.163605 5013.240234 262.179962 3108.159912 274.178894 8656.830078 276.194885 2954.879883 286.179596 2875.399902 287.761108 2562.76001 288.194672 3347.189941 297.256012 2843.27002 300.195374 5567.02002 314.209595 4165.459961 321.256409 12153.599609 328.226471 5084.549805 339.267822 23568.519531 340.225647 3183.550049 354.24353 2725.969971 368.259491 5259.540039 380.256012 3603.899902 382.273712 3319.280029 476.352631 306668.90625 485.371246 2751.51001 494.362549 81484.25 511.354736 2873.379883 557.392883 518516.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016283953 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_212.mzML:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283953 SCANS=6531 55.284649 1265.72998 68.283852 1522.969971 72.081482 2040.719971 74.625847 1387.290039 86.627068 1403.709961 89.06031 2652.939941 102.055138 3082.620117 113.071312 5890.439941 127.086632 1878.780029 130.086868 1815.640015 133.08609 3052.899902 143.886719 1781.130005 145.061096 2201.429932 155.117905 22991.339844 170.154831 2406.870117 198.12381 42565.648438 205.340271 1625.73999 227.139145 10161.099609 244.165436 18130.089844 342.238556 13898.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016283955 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_212.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283955 SCANS=6532 56.05032 11511.540039 57.27235 1067.910034 61.011452 5843.890137 66.391678 1144.939941 72.08168 2096.600098 75.227333 1304.619995 84.081421 1830.25 86.096992 4203.939941 87.02681 2293.899902 97.744293 1296.5 102.055397 8771.450195 104.053322 55882.570312 112.112503 1774.290039 117.707718 1256.890015 121.065491 1765.079956 129.138931 1818.27002 132.101578 3264.159912 133.031906 57959.460938 145.097382 1489.01001 150.058456 140575.640625 152.101349 3936.149902 158.044144 1725.5 162.092209 1494.52002 178.24437 1475.790039 186.070099 2244.73999 192.034653 1295.920044 194.049469 1913.51001 197.805923 1498.77002 212.060089 2403.120117 238.038315 4450.879883 243.644119 1543.02002 256.049194 9933.049805 266.034332 3601.060059 307.165192 2437.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016283958 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_212.mzML:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283958 SCANS=6533 51.196049 1609.959961 53.039501 1816.589966 54.329079 1640.680054 62.840771 1683.73999 63.82375 1445.77002 71.9067 1877.319946 73.474022 1520.390015 74.097313 2241.870117 75.721161 1527.829956 77.039307 3641.090088 78.286003 1544.290039 91.054817 46541.410156 91.060043 3447.300049 93.070534 112588.84375 95.049744 17868.380859 103.054733 66023.03125 103.061943 2073.01001 105.044899 3782.909912 105.070061 2355.120117 105.346474 2046.959961 119.049049 8385.769531 121.065117 1612108.875 135.04454 6275.029785 146.060196 26947.949219 147.044403 8783.110352 147.080139 3186.850098 149.096191 84320.828125 163.062897 3989.51001 164.070633 669024.6875 165.054688 31222.169922 165.961349 1782.380005 174.091888 4027.889893 192.101807 63652.480469 193.086075 192277.921875 196.778183 2115.939941 198.185898 2666.01001 208.060547 124852.273438 226.071198 6008.240234 236.091751 1128947.0 238.142517 2475.199951 254.101135 8775.990234 282.133118 23020.810547 299.269226 2253.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016283960 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_212.mzML:scan:2878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283960 SCANS=6534 52.55579 1356.140015 69.070763 3052.73999 71.822838 1455.829956 89.060387 6364.319824 94.951729 1320.98999 98.984871 2949.199951 105.56395 1626.959961 113.531067 1649.109985 116.049919 5819.200195 128.049759 6620.870117 133.08606 7131.540039 134.060806 1936.52002 143.060501 6258.450195 144.044525 243455.921875 145.083496 1675.329956 146.060104 23889.589844 162.054611 11968.080078 164.181915 1724.069946 168.14772 1743.359985 171.055298 16492.849609 174.055099 18775.279297 174.992233 2534.919922 187.050217 57169.878906 199.050278 465986.03125 217.061111 12563.839844 240.231827 3685.189941 241.235703 13881.839844 246.680038 1673.060059 251.385162 2003.01001 255.112717 57296.441406 255.13913 2931.5 272.13913 11899.790039 298.11853 120172.703125 316.128326 5595.830078 327.204865 2157.560059 344.26828 2608.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016283962 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_212.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283962 SCANS=6535 56.05032 11511.540039 57.27235 1067.910034 61.011452 5843.890137 66.391678 1144.939941 72.08168 2096.600098 75.227333 1304.619995 84.081421 1830.25 86.096992 4203.939941 87.02681 2293.899902 97.744293 1296.5 102.055397 8771.450195 104.053322 55882.570312 112.112503 1774.290039 117.707718 1256.890015 121.065491 1765.079956 129.138931 1818.27002 132.101578 3264.159912 133.031906 57959.460938 145.097382 1489.01001 150.058456 140575.640625 152.101349 3936.149902 158.044144 1725.5 162.092209 1494.52002 178.24437 1475.790039 186.070099 2244.73999 192.034653 1295.920044 194.049469 1913.51001 197.805923 1498.77002 212.060089 2403.120117 238.038315 4450.879883 243.644119 1543.02002 256.049194 9933.049805 266.034332 3601.060059 307.165192 2437.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016283964 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_212.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283964 SCANS=6536 59.29208 1463.689941 65.03968 1492.27002 78.492653 1537.599976 79.05513 6362.209961 82.825317 1529.939941 87.261436 1522.369995 91.012283 1784.209961 91.055077 6439.649902 92.547989 2027.199951 92.587883 1754.069946 93.070427 9989.719727 95.049728 2507.959961 103.05471 63468.691406 107.049408 20156.779297 111.0289 1487.699951 119.073357 1779.849976 120.081108 1438902.875 126.077637 1767.640015 131.039993 3358.949951 131.049301 44016.789062 145.225098 1877.599976 149.059891 38409.179688 164.920334 2370.98999 166.086334 709437.9375 213.063766 1808.380005 229.260635 2229.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016283966 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_212.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283966 SCANS=6537 57.860352 1464.25 59.07991 1145.209961 59.63504 1308.119995 71.336967 1232.77002 75.563133 1342.589966 77.963097 1217.459961 80.077553 1334.949951 83.905792 1417.109985 91.083557 1524.5 95.902847 1403.709961 120.080658 1421.959961 160.076096 4669.75 188.068207 101260.289062 257.064117 1560.099976 334.617065 1650.619995 340.74939 1697.089966 348.381287 1660.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016283968 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_212.mzML:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283968 SCANS=6538 52.8615 1465.390015 53.039539 1840.97998 55.046841 1041.430054 62.949059 1423.949951 71.910469 1448.77002 87.732681 1273.97998 91.054893 12284.400391 92.547562 1498.890015 93.070511 31140.689453 95.049751 7257.620117 103.05471 22513.640625 105.045341 1990.359985 112.075958 11292.019531 120.862167 1342.97998 121.065033 269043.15625 148.521362 1404.26001 149.095886 7072.259766 161.526764 1625.27002 164.070267 3005.639893 165.882477 1595.339966 172.17662 1680.699951 193.086243 15716.410156 210.112137 2339.129883 232.132812 9151.5 257.714905 1373.939941 276.122742 4398.049805 304.154114 203962.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016283971 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283971 SCANS=6539 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283973 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_212.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283973 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283973 SCANS=6540 50.395901 1407.579956 53.499981 1212.920044 81.530273 1410.5 81.883034 1307.609985 89.176048 1473.939941 101.859306 1369.459961 130.065125 2499.080078 144.080826 5243.140137 158.060196 18489.320312 172.075882 21699.740234 174.054291 7259.149902 186.092209 2154.550049 200.070786 28497.759766 200.106522 2651.850098 218.081055 3240.97998 246.113571 2023.97998 262.071655 4427.240234 275.668427 1502.939941 288.85672 1576.119995 290.102783 1679.76001 308.113251 4253.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016283975 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283975 SCANS=6541 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016283977 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283977 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283977 SCANS=6542 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283979 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283979 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283979 SCANS=6543 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016283981 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283981 SCANS=6544 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283983 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283983 SCANS=6545 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016283985 PEPMASS=420.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C24H25N3O4/c1-15(2)22(28)26-20(12-16-8-4-3-5-9-16)23(29)27-21(24(30)31)13-17-14-25-19-11-7-6-10-18(17)19/h3-11,14,20-21,25H,1,12-13H2,2H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=LYGPPCNNOAZFAC-SFTDATJTSA-N PUBMED=AP_212.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283985 SCANS=6546 55.299122 1646.23999 63.10656 1433.189941 71.086441 1479.150024 76.443443 1543.560059 120.386971 1426.180054 160.075226 2099.209961 208.022797 1722.51001 222.091797 3508.129883 234.090042 1924.660034 246.092682 2041.719971 248.071136 3067.610107 263.11795 5645.049805 265.55246 1632.719971 266.080994 1858.609985 291.113251 12210.040039 315.506012 1798.23999 357.920135 2054.070068 359.138458 2641.530029 373.158264 2092.350098 374.186432 3349.179932 376.102203 10269.950195 385.155518 2280.169922 391.126587 2805.560059 402.182098 20545.900391 420.152374 12697.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016283987 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283987 SCANS=6547 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016283989 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_212.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283989 SCANS=6548 54.597321 1093.410034 60.056519 2687.090088 69.661858 1165.930054 70.065872 3781.199951 72.081581 5202.259766 75.75174 1209.670044 81.625259 1289.670044 84.081421 3829.48999 98.096947 2768.800049 101.886276 1534.689941 102.055367 6739.720215 114.102867 5175.129883 116.070869 6771.850098 130.086548 7008.299805 131.129059 6488.200195 138.402344 1338.709961 142.086426 19990.25 144.101517 10289.240234 187.087296 1762.099976 187.14418 27615.119141 199.144058 3083.26001 213.159912 1920.969971 237.581375 2877.340088 290.089905 1862.910034 292.330841 1581.430054 302.141449 4029.73999 302.207062 18239.449219 302.238403 1999.839966 302.643066 5301.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016283992 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_212.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283992 SCANS=6549 65.559174 1149.880005 70.065948 25058.609375 83.724037 1255.599976 90.055557 4854.75 91.058548 1317.280029 92.552841 1475.880005 95.060577 1316.859985 112.112267 1588.390015 116.070953 111016.570312 118.085861 1596.280029 129.138321 1569.619995 129.668396 1494.910034 149.282928 1203.819946 152.584381 1383.630005 172.061218 1545.589966 173.193832 1469.800049 220.967224 1302.369995 226.388885 1343.140015 232.026382 1464.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016283993 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_212.mzML:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283993 SCANS=6550 55.284649 1265.72998 68.283852 1522.969971 72.081482 2040.719971 74.625847 1387.290039 86.627068 1403.709961 89.06031 2652.939941 102.055138 3082.620117 113.071312 5890.439941 127.086632 1878.780029 130.086868 1815.640015 133.08609 3052.899902 143.886719 1781.130005 145.061096 2201.429932 155.117905 22991.339844 170.154831 2406.870117 198.12381 42565.648438 205.340271 1625.73999 227.139145 10161.099609 244.165436 18130.089844 342.238556 13898.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016283995 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_212.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283995 SCANS=6551 54.144321 1129.579956 57.461948 1203.51001 65.675056 1148.890015 69.070534 5047.609863 71.047157 1146.939941 71.049957 14059.419922 73.430771 1401.76001 77.151314 1351.290039 86.09687 2502.969971 90.055573 5686.72998 90.977226 1418.52002 93.836639 1301.130005 95.060837 1405.890015 98.060417 5506.819824 98.838577 1375.319946 99.044563 149688.140625 102.055283 4071.52002 110.060303 12907.429688 112.076172 16287.769531 129.058289 1511.880005 129.102371 82051.25 130.402115 1112.599976 132.799301 1975.959961 158.117477 3270.120117 166.12265 4100.350098 175.143829 12098.929688 181.133377 12485.089844 208.955353 2359.689941 209.128433 168657.921875 214.318314 1470.079956 227.138885 94098.867188 255.170731 10289.219727 265.256622 1769.709961 273.122833 2913.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016283997 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016283997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016283997 SCANS=6552 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016284000 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284000 SCANS=6553 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016284002 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_212.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284002 SCANS=6554 59.29208 1463.689941 65.03968 1492.27002 78.492653 1537.599976 79.05513 6362.209961 82.825317 1529.939941 87.261436 1522.369995 91.012283 1784.209961 91.055077 6439.649902 92.547989 2027.199951 92.587883 1754.069946 93.070427 9989.719727 95.049728 2507.959961 103.05471 63468.691406 107.049408 20156.779297 111.0289 1487.699951 119.073357 1779.849976 120.081108 1438902.875 126.077637 1767.640015 131.039993 3358.949951 131.049301 44016.789062 145.225098 1877.599976 149.059891 38409.179688 164.920334 2370.98999 166.086334 709437.9375 213.063766 1808.380005 229.260635 2229.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016284004 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_212.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284004 SCANS=6555 57.860352 1464.25 59.07991 1145.209961 59.63504 1308.119995 71.336967 1232.77002 75.563133 1342.589966 77.963097 1217.459961 80.077553 1334.949951 83.905792 1417.109985 91.083557 1524.5 95.902847 1403.709961 120.080658 1421.959961 160.076096 4669.75 188.068207 101260.289062 257.064117 1560.099976 334.617065 1650.619995 340.74939 1697.089966 348.381287 1660.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016284006 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_212.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284006 SCANS=6556 64.911041 1138.150024 65.006477 1285.680054 67.166077 1323.47998 69.070824 4325.620117 74.346916 1454.689941 84.044922 1522.5 86.097099 209110.734375 89.99894 1298.660034 96.392853 1564.540039 103.948578 1347.199951 112.039612 3039.550049 112.112549 1439.609985 132.102051 220970.53125 140.034302 7849.52002 158.044693 15640.139648 209.808136 1414.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016284008 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_212.mzML:scan:2710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284008 SCANS=6557 51.627781 1105.469971 56.390629 1260.97998 71.086456 17996.589844 71.090172 2716.889893 77.262642 1354.959961 91.054893 4571.580078 93.031433 1494.530029 93.070557 14610.320312 95.049622 1977.069946 99.080978 5501.72998 103.05471 8018.330078 104.50412 1377.599976 105.044937 1563.170044 121.065117 182402.609375 130.369171 1581.22998 138.091248 20950.140625 149.09639 10083.129883 182.081482 3529.25 193.08606 48086.550781 210.112518 50794.808594 236.164444 9515.290039 264.196014 19471.769531 280.153961 18562.130859 308.185638 192984.984375 321.878693 1819.869995 342.520691 1520.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016284010 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_212.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284010 SCANS=6558 59.369091 1328.550049 59.978939 1236.930054 71.086411 20161.109375 91.054764 14025.110352 93.07048 34269.261719 95.049667 7620.879883 99.080856 15989.419922 103.054733 22990.019531 105.044907 2544.26001 116.107399 5126.879883 121.065102 546544.75 128.664291 1765.949951 138.09137 57525.101562 142.12326 2125.280029 144.138962 4201.649902 149.096237 22610.5 165.054657 4377.100098 182.081467 12110.69043 191.47084 1549.839966 193.08606 133617.5625 207.807297 1934.800049 210.112488 141799.09375 228.122864 2830.040039 236.164551 33777.679688 264.19577 75259.59375 280.154266 60726.078125 291.906647 1690.189941 308.185547 435934.90625 349.578766 1807.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016284012 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_212.mzML:scan:2927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284012 SCANS=6559 62.022282 1392.410034 65.039078 1916.680054 71.049683 7874.459961 84.779877 1480.199951 86.513603 2013.189941 88.83786 1970.359985 89.039261 10029.299805 89.04425 1739.390015 92.049828 2667.649902 92.290512 1535.439941 95.061012 20241.179688 96.064178 6189.290039 98.060501 7632.77002 99.038643 2819.199951 99.044609 39558.980469 112.087433 17298.890625 112.470917 1783.609985 113.090591 5022.97998 116.049721 11806.370117 116.071007 27255.859375 116.798843 1812.719971 118.065514 13990.099609 131.036697 2491.72998 132.04451 2953.72998 134.06012 11969.389648 134.449402 1714.050049 144.04451 173127.25 149.046631 4429.549805 162.054977 28957.740234 166.122803 5997.060059 183.147873 1878.189941 188.034286 792849.0 189.037582 2267.909912 206.045563 3714.52002 216.065582 582607.3125 229.060883 3104.330078 234.07608 136797.421875 238.21698 2456.320068 258.11377 2800.5 349.246124 233209.203125 349.284424 14272.019531 349.316101 19306.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016284014 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_212.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284014 SCANS=6560 54.927059 1226.959961 80.945374 1335.670044 84.081467 5656.310059 91.054817 29954.390625 91.361633 1427.599976 92.553497 2347.909912 95.049683 14929.5 98.956528 1929.469971 103.054688 2823.620117 103.945976 1342.280029 109.064888 2253.679932 112.11261 1729.27002 116.966507 10975.980469 118.065392 1831.869995 119.049438 70858.929688 121.065208 4183.549805 123.044312 99549.132812 127.98291 1670.310059 136.07576 316765.78125 137.988983 1989.680054 139.981918 4638.669922 141.997894 3832.5 144.06517 4722.899902 147.044113 45331.050781 153.99791 4649.209961 165.054672 247462.296875 172.008301 150395.578125 173.987534 5394.620117 181.979248 2229.179932 181.993591 2250.639893 182.081238 174694.78125 186.995392 6041.77002 200.003372 139513.90625 223.018906 3279.949951 227.049911 3190.800049 237.12326 13989.679688 252.365891 1585.790039 255.046555 6825.319824 255.133026 4161.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284016 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_212.mzML:scan:2710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284016 SCANS=6561 51.627781 1105.469971 56.390629 1260.97998 71.086456 17996.589844 71.090172 2716.889893 77.262642 1354.959961 91.054893 4571.580078 93.031433 1494.530029 93.070557 14610.320312 95.049622 1977.069946 99.080978 5501.72998 103.05471 8018.330078 104.50412 1377.599976 105.044937 1563.170044 121.065117 182402.609375 130.369171 1581.22998 138.091248 20950.140625 149.09639 10083.129883 182.081482 3529.25 193.08606 48086.550781 210.112518 50794.808594 236.164444 9515.290039 264.196014 19471.769531 280.153961 18562.130859 308.185638 192984.984375 321.878693 1819.869995 342.520691 1520.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016284018 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_212.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284018 SCANS=6562 59.369091 1328.550049 59.978939 1236.930054 71.086411 20161.109375 91.054764 14025.110352 93.07048 34269.261719 95.049667 7620.879883 99.080856 15989.419922 103.054733 22990.019531 105.044907 2544.26001 116.107399 5126.879883 121.065102 546544.75 128.664291 1765.949951 138.09137 57525.101562 142.12326 2125.280029 144.138962 4201.649902 149.096237 22610.5 165.054657 4377.100098 182.081467 12110.69043 191.47084 1549.839966 193.08606 133617.5625 207.807297 1934.800049 210.112488 141799.09375 228.122864 2830.040039 236.164551 33777.679688 264.19577 75259.59375 280.154266 60726.078125 291.906647 1690.189941 308.185547 435934.90625 349.578766 1807.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016284020 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_212.mzML:scan:3566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284020 SCANS=6563 71.832237 2083.590088 72.045189 3859.840088 74.097061 6664.600098 88.112762 2368.050049 95.085854 2264.360107 100.075958 11480.900391 130.644196 2402.219971 142.122833 4382.890137 156.139053 2468.23999 158.418533 2370.909912 165.312134 2214.01001 336.325867 91244.609375 368.387115 4011.72998 519.020142 2407.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284022 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284022 SCANS=6564 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016284024 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284024 SCANS=6565 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016284027 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284027 SCANS=6566 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016284029 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_212.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284029 SCANS=6567 65.559174 1149.880005 70.065948 25058.609375 83.724037 1255.599976 90.055557 4854.75 91.058548 1317.280029 92.552841 1475.880005 95.060577 1316.859985 112.112267 1588.390015 116.070953 111016.570312 118.085861 1596.280029 129.138321 1569.619995 129.668396 1494.910034 149.282928 1203.819946 152.584381 1383.630005 172.061218 1545.589966 173.193832 1469.800049 220.967224 1302.369995 226.388885 1343.140015 232.026382 1464.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016284031 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_212.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284031 SCANS=6568 53.105759 1137.790039 55.054901 2446.139893 56.050079 1725.609985 56.965549 1915.109985 58.06588 5943.160156 58.189098 1171.780029 63.04929 1258.160034 66.742363 1193.949951 72.081573 61157.070312 74.024483 8567.049805 83.049454 1772.550049 84.08149 31105.640625 89.257767 1546.829956 100.076012 5306.060059 101.060173 18246.689453 102.055412 71455.023438 112.112457 149352.5625 116.071053 2798.969971 118.086563 116637.40625 129.138779 136662.484375 130.017715 2317.399902 130.08638 91061.28125 140.034271 4010.590088 155.11824 3725.219971 158.045151 9357.30957 173.128113 1922.290039 174.15892 1558.76001 201.159775 181717.875 206.015335 2359.449951 224.026443 13249.599609 236.853409 1583.040039 242.036575 1672.670044 275.244171 69561.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016284033 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284033 SCANS=6569 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016284036 PEPMASS=584.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-valine_L-tryptophan (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C34H53N3O5/c1-4-5-6-13-18-27(38)19-14-11-9-7-8-10-12-15-22-31(39)37-32(25(2)3)33(40)36-30(34(41)42)23-26-24-35-29-21-17-16-20-28(26)29/h11,14,16-17,20-21,24-25,27,30,32,35,38H,4-10,12-13,15,18-19,22-23H2,1-3H3,(H,36,40)(H,37,39)(H,41,42)/b14-11-/t27-,30+,32+/m1/s1 INCHIAUX=HKVJDJUZMGXPLJ-WDDKQEQXSA-N PUBMED=AP_212.mzML:scan:2598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284036 SCANS=6570 50.47414 1571.390015 51.072701 1995.469971 51.160622 1742.319946 61.906609 1791.47998 83.061081 2398.860107 95.060944 53728.46875 95.066589 3495.439941 104.752258 2105.949951 107.634003 1924.359985 112.087379 58930.980469 130.664658 2081.850098 147.117172 2313.090088 159.118073 1815.900024 199.149185 2158.889893 225.394043 2260.370117 263.559753 2130.939941 321.258453 2692.219971 339.268188 2859.959961 432.337036 6194.290039 450.347107 50474.640625 566.395264 102921.960938 584.407227 10878.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016284038 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284038 SCANS=6571 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016284040 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_212.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284040 SCANS=6572 53.524181 1455.869995 61.907249 1348.420044 63.5602 1581.420044 70.02327 1416.609985 84.08139 6948.959961 86.097069 10394.629883 90.595947 1830.140015 91.054916 14350.0 95.049469 6757.790039 98.096863 1798.630005 107.049377 2089.399902 108.806877 1457.77002 112.112083 2699.540039 119.049423 33215.488281 121.065117 2280.439941 123.044327 56468.339844 123.053421 3085.290039 129.13858 1700.719971 130.08638 1815.160034 136.075775 187488.390625 144.080475 1869.430054 147.04422 29718.070312 147.112976 2440.790039 158.026154 2306.97998 159.957657 1857.089966 160.076065 2521.26001 165.054733 169651.21875 170.966324 1574.01001 172.076309 5001.669922 173.140411 2535.25 176.037033 2284.030029 182.081223 173275.4375 200.070267 2872.47998 204.032074 2043.050049 223.308884 1816.630005 232.026077 1603.719971 235.067993 2029.859985 247.043976 3917.120117 289.120361 5925.580078 294.961517 1651.099976 299.104797 1935.800049 317.115662 20464.980469 346.175873 5069.0 363.20282 5964.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284041 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_212.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284041 SCANS=6573 51.046959 1059.22998 54.45705 1055.390015 71.927971 1287.650024 103.084053 1590.089966 115.054543 3246.959961 131.0728 1644.880005 132.080887 10134.950195 133.063995 1826.72998 143.073181 1759.890015 146.059586 1977.609985 148.075516 3483.889893 158.060181 2959.209961 159.067917 6081.339844 160.075714 90440.90625 175.086792 6034.169922 185.069824 1667.050049 188.107224 12105.839844 202.07431 3324.709961 203.081528 69546.65625 231.113235 12227.0 232.096832 39392.628906 232.119034 2646.120117 275.10202 10538.549805 291.740692 1438.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016284044 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_212.mzML:scan:2710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284044 SCANS=6574 51.627781 1105.469971 56.390629 1260.97998 71.086456 17996.589844 71.090172 2716.889893 77.262642 1354.959961 91.054893 4571.580078 93.031433 1494.530029 93.070557 14610.320312 95.049622 1977.069946 99.080978 5501.72998 103.05471 8018.330078 104.50412 1377.599976 105.044937 1563.170044 121.065117 182402.609375 130.369171 1581.22998 138.091248 20950.140625 149.09639 10083.129883 182.081482 3529.25 193.08606 48086.550781 210.112518 50794.808594 236.164444 9515.290039 264.196014 19471.769531 280.153961 18562.130859 308.185638 192984.984375 321.878693 1819.869995 342.520691 1520.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016284046 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_212.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284046 SCANS=6575 59.369091 1328.550049 59.978939 1236.930054 71.086411 20161.109375 91.054764 14025.110352 93.07048 34269.261719 95.049667 7620.879883 99.080856 15989.419922 103.054733 22990.019531 105.044907 2544.26001 116.107399 5126.879883 121.065102 546544.75 128.664291 1765.949951 138.09137 57525.101562 142.12326 2125.280029 144.138962 4201.649902 149.096237 22610.5 165.054657 4377.100098 182.081467 12110.69043 191.47084 1549.839966 193.08606 133617.5625 207.807297 1934.800049 210.112488 141799.09375 228.122864 2830.040039 236.164551 33777.679688 264.19577 75259.59375 280.154266 60726.078125 291.906647 1690.189941 308.185547 435934.90625 349.578766 1807.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016284048 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284048 SCANS=6576 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016284050 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_212.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284050 SCANS=6577 50.137852 1088.829956 51.357639 1085.0 55.05529 1428.26001 56.05027 4661.790039 56.740009 1279.640015 58.065941 2163.719971 67.054977 1403.339966 68.050117 2014.130005 69.034401 1754.849976 70.062401 1996.300049 70.065941 32161.089844 71.516052 1186.47998 72.081734 9272.089844 72.845299 1404.180054 74.024521 15538.769531 82.065857 1699.609985 82.766563 1309.170044 84.044968 6699.830078 84.081383 10220.330078 88.112747 2379.5 92.547173 3078.5 96.044662 2807.290039 96.081093 3805.540039 98.060364 6379.450195 98.097054 14006.469727 100.112373 6353.319824 102.05542 33138.570312 104.589607 1431.329956 108.081062 3246.620117 110.096863 68346.859375 114.055168 10836.25 116.070976 62403.46875 128.071045 12683.5 129.065567 1941.300049 130.08606 4206.779785 136.076096 2621.25 142.086365 103145.796875 143.52211 1684.280029 144.101974 115943.21875 146.044968 5444.040039 153.102295 54912.019531 154.086029 11166.549805 160.074203 1899.420044 170.153107 2698.189941 174.07634 4512.509766 179.081604 22638.960938 181.133896 8680.629883 182.11763 29555.060547 197.092209 5327.649902 197.128525 1668.560059 199.144196 26746.039062 202.107071 4206.459961 225.123413 90762.179688 225.149017 5518.209961 227.175613 5083.450195 240.231628 1799.560059 271.165161 183798.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016284052 PEPMASS=561.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-leucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(36)34-29(25-27(2)3)32(37)35-30(33(38)39)26-28-22-19-18-20-23-28/h8-9,11-12,14-15,18-20,22-23,27,29-30H,4-7,10,13,16-17,21,24-26H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)/b9-8-,12-11-,15-14-/t29-,30-/m0/s1 INCHIAUX=IBKDRKOJKSBXQF-XHYXNNGZSA-N PUBMED=AP_212.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284052 SCANS=6578 50.01646 1524.699951 55.092232 1658.72998 56.91605 1717.410034 62.04361 1531.339966 62.589512 1583.540039 65.345131 1614.869995 69.07077 1981.780029 70.234352 1604.130005 85.065323 2495.689941 86.097107 36341.070312 91.054626 2381.909912 95.085838 3754.26001 103.123337 3330.47998 105.070473 4384.669922 107.085762 2736.01001 119.085777 4377.910156 121.101517 2286.27002 132.468948 2181.909912 133.101669 4279.390137 135.117294 1977.030029 144.081238 4777.910156 144.338867 1898.390015 145.101395 3514.199951 146.059998 8818.639648 147.11618 2662.699951 149.132767 1809.0 157.101105 2517.080078 159.091721 4508.580078 161.131485 2233.199951 168.13858 2725.820068 170.08989 2132.639893 170.153793 18902.279297 185.134537 2505.25 185.16481 5861.169922 187.180573 59091.21875 188.070404 19212.740234 199.148544 3409.810059 201.16423 4830.819824 205.096802 8936.120117 211.148087 2275.370117 213.165344 2410.550049 215.179932 3406.02002 229.196564 2307.689941 243.17395 2305.76001 269.222473 4039.449951 321.255829 4706.580078 339.268951 10758.230469 410.341797 2338.939941 424.356842 3413.350098 427.367554 5847.75 441.382874 20914.349609 459.391632 4323.740234 507.434204 2737.610107 525.441467 94449.039062 543.36084 3917.370117 543.450928 34368.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016284054 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_212.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284054 SCANS=6579 65.559174 1149.880005 70.065948 25058.609375 83.724037 1255.599976 90.055557 4854.75 91.058548 1317.280029 92.552841 1475.880005 95.060577 1316.859985 112.112267 1588.390015 116.070953 111016.570312 118.085861 1596.280029 129.138321 1569.619995 129.668396 1494.910034 149.282928 1203.819946 152.584381 1383.630005 172.061218 1545.589966 173.193832 1469.800049 220.967224 1302.369995 226.388885 1343.140015 232.026382 1464.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016284056 PEPMASS=561.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-phenylalanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C33H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(36)34-29(26-28-22-19-18-20-23-28)32(37)35-30(33(38)39)25-27(2)3/h8-9,11-12,14-15,18-20,22-23,27,29-30H,4-7,10,13,16-17,21,24-26H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)/b9-8-,12-11-,15-14-/t29-,30-/m0/s1 INCHIAUX=MESXYUVFUKNAMX-XHYXNNGZSA-N PUBMED=AP_212.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284056 SCANS=6580 50.01646 1524.699951 55.092232 1658.72998 56.91605 1717.410034 62.04361 1531.339966 62.589512 1583.540039 65.345131 1614.869995 69.07077 1981.780029 70.234352 1604.130005 85.065323 2495.689941 86.097107 36341.070312 91.054626 2381.909912 95.085838 3754.26001 103.123337 3330.47998 105.070473 4384.669922 107.085762 2736.01001 119.085777 4377.910156 121.101517 2286.27002 132.468948 2181.909912 133.101669 4279.390137 135.117294 1977.030029 144.081238 4777.910156 144.338867 1898.390015 145.101395 3514.199951 146.059998 8818.639648 147.11618 2662.699951 149.132767 1809.0 157.101105 2517.080078 159.091721 4508.580078 161.131485 2233.199951 168.13858 2725.820068 170.08989 2132.639893 170.153793 18902.279297 185.134537 2505.25 185.16481 5861.169922 187.180573 59091.21875 188.070404 19212.740234 199.148544 3409.810059 201.16423 4830.819824 205.096802 8936.120117 211.148087 2275.370117 213.165344 2410.550049 215.179932 3406.02002 229.196564 2307.689941 243.17395 2305.76001 269.222473 4039.449951 321.255829 4706.580078 339.268951 10758.230469 410.341797 2338.939941 424.356842 3413.350098 427.367554 5847.75 441.382874 20914.349609 459.391632 4323.740234 507.434204 2737.610107 525.441467 94449.039062 543.36084 3917.370117 543.450928 34368.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016284058 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_212.mzML:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284058 SCANS=6581 51.196049 1609.959961 53.039501 1816.589966 54.329079 1640.680054 62.840771 1683.73999 63.82375 1445.77002 71.9067 1877.319946 73.474022 1520.390015 74.097313 2241.870117 75.721161 1527.829956 77.039307 3641.090088 78.286003 1544.290039 91.054817 46541.410156 91.060043 3447.300049 93.070534 112588.84375 95.049744 17868.380859 103.054733 66023.03125 103.061943 2073.01001 105.044899 3782.909912 105.070061 2355.120117 105.346474 2046.959961 119.049049 8385.769531 121.065117 1612108.875 135.04454 6275.029785 146.060196 26947.949219 147.044403 8783.110352 147.080139 3186.850098 149.096191 84320.828125 163.062897 3989.51001 164.070633 669024.6875 165.054688 31222.169922 165.961349 1782.380005 174.091888 4027.889893 192.101807 63652.480469 193.086075 192277.921875 196.778183 2115.939941 198.185898 2666.01001 208.060547 124852.273438 226.071198 6008.240234 236.091751 1128947.0 238.142517 2475.199951 254.101135 8775.990234 282.133118 23020.810547 299.269226 2253.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016284060 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_212.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284060 SCANS=6582 56.05032 11511.540039 57.27235 1067.910034 61.011452 5843.890137 66.391678 1144.939941 72.08168 2096.600098 75.227333 1304.619995 84.081421 1830.25 86.096992 4203.939941 87.02681 2293.899902 97.744293 1296.5 102.055397 8771.450195 104.053322 55882.570312 112.112503 1774.290039 117.707718 1256.890015 121.065491 1765.079956 129.138931 1818.27002 132.101578 3264.159912 133.031906 57959.460938 145.097382 1489.01001 150.058456 140575.640625 152.101349 3936.149902 158.044144 1725.5 162.092209 1494.52002 178.24437 1475.790039 186.070099 2244.73999 192.034653 1295.920044 194.049469 1913.51001 197.805923 1498.77002 212.060089 2403.120117 238.038315 4450.879883 243.644119 1543.02002 256.049194 9933.049805 266.034332 3601.060059 307.165192 2437.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016284062 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_212.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284062 SCANS=6583 64.911041 1138.150024 65.006477 1285.680054 67.166077 1323.47998 69.070824 4325.620117 74.346916 1454.689941 84.044922 1522.5 86.097099 209110.734375 89.99894 1298.660034 96.392853 1564.540039 103.948578 1347.199951 112.039612 3039.550049 112.112549 1439.609985 132.102051 220970.53125 140.034302 7849.52002 158.044693 15640.139648 209.808136 1414.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016284064 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(6-4-5-9-18)19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LMVNBPXNSSWKRI-KBPBESRZSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284064 SCANS=6584 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284066 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H25N3O4/c1-4-7-12(19)17-9-6-5-8-11(16)14(20)18-13(10(2)3)15(21)22/h10-11,13H,5-6,8-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=PHVPGDYCSHXSOP-AAEUAGOBSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284066 SCANS=6585 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284068 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284068 SCANS=6586 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284070 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284070 SCANS=6587 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284072 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_223.mzML:scan:3549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284072 SCANS=6588 53.433231 1902.089966 55.05508 3079.590088 68.447144 2077.620117 69.07074 4640.02002 72.045143 7981.649902 74.097168 14846.889648 81.070587 3806.399902 83.680496 2167.540039 88.11261 4581.720215 95.086189 3060.560059 96.022423 2164.959961 100.076103 29676.880859 109.101578 2968.189941 120.063278 1892.199951 142.122726 7934.25 156.138184 7840.910156 166.05481 2018.640015 170.15416 4645.609863 184.170563 5331.790039 212.077118 1936.869995 242.247253 2872.790039 308.294098 2422.169922 313.759155 2358.560059 336.325836 176568.40625 350.342041 11139.490234 414.653534 2445.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016284075 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12-,15-/m0/s1 INCHIAUX=AUYUMQJCRDMSRU-IMBDAFASSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284075 SCANS=6589 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284076 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_223.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284076 SCANS=6590 50.147621 1026.73999 51.71452 1202.560059 53.532219 1017.969971 70.065903 61633.460938 86.09713 3170.949951 90.05555 4403.069824 92.553009 1609.530029 112.112167 1419.52002 116.070908 269123.59375 122.027344 2106.330078 125.894798 1362.959961 139.307465 1251.290039 151.983856 1603.160034 204.01796 1808.060059 210.932999 1365.579956 232.027466 2140.439941 233.267487 1353.910034 259.97348 1369.27002 273.18161 1480.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016284078 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284078 SCANS=6591 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284080 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284080 SCANS=6592 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284083 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_223.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284083 SCANS=6593 57.826569 1290.329956 64.127678 1309.130005 65.573097 1277.48999 66.982002 1217.829956 69.070717 9823.080078 84.044983 2825.530029 86.097054 284245.90625 93.007027 1436.209961 112.039787 1942.040039 112.919693 1493.27002 132.101959 311669.84375 140.034348 10663.660156 141.921036 1610.939941 150.104248 1730.099976 158.044693 17482.619141 158.301025 1559.400024 218.091949 2532.050049 298.927521 1391.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016284085 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H25N3O4/c1-4-7-12(19)17-11(8-5-6-9-16)14(20)18-13(10(2)3)15(21)22/h10-11,13H,5-6,8-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=SSEPCXSIBRVPGH-AAEUAGOBSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284085 SCANS=6594 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284087 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)19-12(9-10-13(18)21)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=MXDYMVKZHXHHJH-HUBLWGQQSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284087 SCANS=6595 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284089 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284089 SCANS=6596 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284091 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284091 SCANS=6597 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284093 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_223.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284093 SCANS=6598 50.147621 1026.73999 51.71452 1202.560059 53.532219 1017.969971 70.065903 61633.460938 86.09713 3170.949951 90.05555 4403.069824 92.553009 1609.530029 112.112167 1419.52002 116.070908 269123.59375 122.027344 2106.330078 125.894798 1362.959961 139.307465 1251.290039 151.983856 1603.160034 204.01796 1808.060059 210.932999 1365.579956 232.027466 2140.439941 233.267487 1353.910034 259.97348 1369.27002 273.18161 1480.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016284095 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284095 SCANS=6599 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284097 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284097 SCANS=6600 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284099 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_223.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284099 SCANS=6601 55.055229 10085.950195 57.070782 33568.238281 59.049911 2233.47998 62.681591 1353.410034 74.097122 1802.459961 83.086243 19318.460938 88.11245 2059.090088 95.085953 1679.550049 97.203888 1527.52002 98.984619 16807.279297 101.096558 36078.03125 116.070839 2749.199951 121.469231 1538.959961 125.000031 7053.490234 142.122238 2436.919922 143.010422 17441.429688 144.080765 30310.189453 174.126785 1721.400024 199.072952 99795.3125 201.783417 1786.689941 202.085052 1862.51001 243.099991 2028.97998 250.88588 1765.75 296.29364 2871.780029 299.161072 21305.089844 363.247955 2604.709961 399.152832 3044.530029 399.233887 44859.199219 399.42984 24691.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016284101 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_223.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284101 SCANS=6602 55.055229 10085.950195 57.070782 33568.238281 59.049911 2233.47998 62.681591 1353.410034 74.097122 1802.459961 83.086243 19318.460938 88.11245 2059.090088 95.085953 1679.550049 97.203888 1527.52002 98.984619 16807.279297 101.096558 36078.03125 116.070839 2749.199951 121.469231 1538.959961 125.000031 7053.490234 142.122238 2436.919922 143.010422 17441.429688 144.080765 30310.189453 174.126785 1721.400024 199.072952 99795.3125 201.783417 1786.689941 202.085052 1862.51001 243.099991 2028.97998 250.88588 1765.75 296.29364 2871.780029 299.161072 21305.089844 363.247955 2604.709961 399.152832 3044.530029 399.233887 44859.199219 399.42984 24691.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016284103 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_223.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284103 SCANS=6603 51.409611 1410.23999 53.312462 1850.75 53.980282 1762.359985 70.308144 1578.319946 72.090279 1618.819946 77.039261 2981.23999 79.055 8034.529785 87.54792 2095.810059 91.05452 9886.230469 91.343338 1734.01001 93.070511 17606.839844 95.049591 6554.97998 103.054703 109465.84375 107.049492 30968.830078 119.07357 2893.449951 120.081078 2414160.75 121.065369 2076.23999 131.049286 69103.882812 131.059402 4070.280029 135.560776 2079.97998 149.059814 68318.09375 161.50705 1935.089966 164.920319 2273.669922 166.086288 1227492.125 171.163574 1986.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284106 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_223.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284106 SCANS=6604 53.592861 1321.040039 53.83432 1355.01001 60.622082 1078.640015 66.067459 1205.530029 90.41835 1301.380005 92.553787 1605.969971 160.076447 8826.139648 178.143951 1720.619995 188.068237 117030.59375 203.524185 1703.949951 340.799255 1617.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016284108 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-phenylalanine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JJNLWUWCAVJZCR-ZZMAAMMKSA-N PUBMED=AP_223.mzML:scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284108 SCANS=6605 55.02177 1886.560059 57.070671 3067.360107 62.739559 2049.699951 67.054916 3587.149902 71.086021 2531.580078 76.938438 2027.969971 81.070541 6105.740234 87.044731 2943.389893 88.112862 3670.379883 89.060349 113869.851562 90.063744 13603.709961 95.085983 6370.77002 97.101669 1989.819946 103.039413 34201.191406 107.070602 10660.799805 107.08551 3357.409912 108.074577 2115.679932 109.101677 2690.919922 117.070213 12386.980469 127.714241 2103.209961 130.064896 6863.490234 130.086227 4308.359863 132.080704 7107.470215 133.08606 117599.90625 133.549301 2230.080078 134.089279 31416.300781 143.073151 8268.259766 144.080856 1292280.75 145.064987 2693.070068 145.084473 2595.030029 149.131638 2595.47998 156.081314 2777.75 156.139328 2184.419922 158.060196 3083.399902 159.091751 2919.149902 160.075745 4191.640137 160.846939 2358.610107 161.107361 153091.265625 170.097397 3237.570068 177.112137 32361.580078 178.115082 16019.870117 221.138977 2636.590088 239.148743 5153.419922 240.151611 3761.449951 282.279114 4614.25 283.174927 4422.899902 308.295258 4177.669922 323.033203 2347.639893 327.200195 20792.980469 328.203949 31599.550781 367.37793 2881.610107 406.309357 9379.540039 408.325806 46119.179688 423.33609 35125.589844 425.352417 179368.25 441.354492 4108.839844 527.49585 4819.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016284110 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_223.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284110 SCANS=6606 50.147621 1026.73999 51.71452 1202.560059 53.532219 1017.969971 70.065903 61633.460938 86.09713 3170.949951 90.05555 4403.069824 92.553009 1609.530029 112.112167 1419.52002 116.070908 269123.59375 122.027344 2106.330078 125.894798 1362.959961 139.307465 1251.290039 151.983856 1603.160034 204.01796 1808.060059 210.932999 1365.579956 232.027466 2140.439941 233.267487 1353.910034 259.97348 1369.27002 273.18161 1480.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016284112 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H25N3O4/c1-3-4-5-9-13(19)17-11(2)14(20)18-12(15(21)22)8-6-7-10-16/h1,11-12H,4-10,16H2,2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=IFKVYOSCBMZHEA-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284112 SCANS=6607 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284114 PEPMASS=661.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-phenylalanine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C40H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(29-32-24-19-18-20-25-32)39(45)43-37(40(46)47)30-33-31-41-35-27-23-22-26-34(33)35/h9-10,18-20,22-27,31,36-37,41H,2-8,11-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/b10-9-/t36-,37-/m0/s1 INCHIAUX=NNPWADXKTCVYCS-RVNUAWOOSA-N PUBMED=AP_223.mzML:scan:3096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284114 SCANS=6608 58.40057 1885.23999 64.003983 1847.790039 68.343933 2091.659912 69.315559 2283.409912 70.478416 1916.72998 71.049889 1750.130005 76.619072 2050.51001 78.012787 1943.689941 89.746094 1988.819946 110.059837 3137.379883 132.94368 2474.780029 144.080872 60287.609375 145.083984 4100.040039 161.107315 8036.959961 204.190201 2180.860107 227.143433 3047.98999 248.425095 2423.790039 335.236237 4788.629883 422.339203 3112.5 440.351257 9760.080078 495.336884 4945.459961 513.347412 19520.119141 603.11499 2317.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016284116 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_223.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284116 SCANS=6609 58.06591 2376.0 58.479542 1192.849976 59.484699 1247.109985 60.05608 1234.680054 70.062317 2667.159912 70.065887 33964.359375 72.081459 9472.400391 74.024483 9035.639648 81.324303 1585.589966 83.446426 1387.130005 83.814697 1420.97998 84.081444 14883.620117 86.432968 1582.469971 88.039948 3902.379883 98.060532 2278.73999 98.096909 29055.679688 100.112579 2225.780029 102.055344 44988.878906 110.09671 10881.849609 114.054893 12479.490234 114.102867 4189.180176 116.070892 56529.25 127.123177 1697.949951 130.065338 2102.350098 130.086365 48413.871094 131.128784 3086.02002 141.102402 3732.169922 142.086273 153866.90625 144.101883 89995.15625 153.101929 7940.080078 156.101715 2300.530029 159.113297 2394.370117 161.128372 4172.149902 187.144028 235209.078125 199.144104 29097.230469 210.12352 3375.590088 213.122971 3014.419922 213.159729 6742.169922 225.102692 3694.939941 242.128616 3554.350098 256.16507 15847.219727 259.159729 5134.129883 268.108215 5198.759766 290.092041 2413.149902 302.139252 5647.100098 302.207092 127974.6875 302.643127 1702.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016284119 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-leucine_L-arginine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C28H55N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(34)32-24(21-22(2)3)26(35)33-28(30)31-20-17-18-23(29)27(36)37/h22-24H,4-21,29H2,1-3H3,(H,32,34)(H,36,37)(H3,30,31,33,35)/t23-,24-/m0/s1 INCHIAUX=YRZDWMLDUNTFDI-ZEQRLZLVSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284119 SCANS=6610 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284121 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284121 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284121 SCANS=6611 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284123 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284123 SCANS=6612 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284125 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H25N3O4/c1-10(2)14(20)18-9-5-7-12(18)13(19)17-8-4-3-6-11(16)15(21)22/h11-12H,1,3-9,16H2,2H3,(H,17,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=MNIXPASUHNABBO-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284125 SCANS=6613 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284127 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-cysteine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H54N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)30-25(24-36)28(33)31-23-20-21-26(31)29(34)35/h25-26,36H,2-24H2,1H3,(H,30,32)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=HVLUWSZRURLWGV-UIOOFZCWSA-N PUBMED=AP_223.mzML:scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284127 SCANS=6614 55.02177 1886.560059 57.070671 3067.360107 62.739559 2049.699951 67.054916 3587.149902 71.086021 2531.580078 76.938438 2027.969971 81.070541 6105.740234 87.044731 2943.389893 88.112862 3670.379883 89.060349 113869.851562 90.063744 13603.709961 95.085983 6370.77002 97.101669 1989.819946 103.039413 34201.191406 107.070602 10660.799805 107.08551 3357.409912 108.074577 2115.679932 109.101677 2690.919922 117.070213 12386.980469 127.714241 2103.209961 130.064896 6863.490234 130.086227 4308.359863 132.080704 7107.470215 133.08606 117599.90625 133.549301 2230.080078 134.089279 31416.300781 143.073151 8268.259766 144.080856 1292280.75 145.064987 2693.070068 145.084473 2595.030029 149.131638 2595.47998 156.081314 2777.75 156.139328 2184.419922 158.060196 3083.399902 159.091751 2919.149902 160.075745 4191.640137 160.846939 2358.610107 161.107361 153091.265625 170.097397 3237.570068 177.112137 32361.580078 178.115082 16019.870117 221.138977 2636.590088 239.148743 5153.419922 240.151611 3761.449951 282.279114 4614.25 283.174927 4422.899902 308.295258 4177.669922 323.033203 2347.639893 327.200195 20792.980469 328.203949 31599.550781 367.37793 2881.610107 406.309357 9379.540039 408.325806 46119.179688 423.33609 35125.589844 425.352417 179368.25 441.354492 4108.839844 527.49585 4819.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016284130 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12+,14-/m1/s1 INCHIAUX=LDJNPRVZSFUVRG-VFJKSUPXSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284130 SCANS=6615 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284132 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284132 SCANS=6616 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284134 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284134 SCANS=6617 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284136 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284136 SCANS=6618 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284138 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284138 SCANS=6619 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284140 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)20-14(21)7-6-12(18)16(23)19-13(17(24)25)8-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZRXOXLRJUMUZQS-SPOOISQMSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284140 SCANS=6620 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284142 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_223.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284142 SCANS=6621 56.0504 33827.140625 59.355721 1150.47998 60.576809 1224.47998 60.660622 1184.0 61.008862 1769.630005 61.011509 19198.640625 67.111526 1356.219971 74.024399 3250.620117 74.060669 4480.859863 77.362839 1348.880005 80.817177 1349.619995 84.044937 1874.300049 85.028954 1979.469971 86.097054 4787.160156 87.026978 7790.560059 91.958572 1265.869995 101.697357 1502.189941 102.049057 1971.130005 102.055428 30397.800781 104.053284 160317.609375 118.226768 1376.859985 132.101852 1887.349976 133.03186 176674.65625 140.034805 2512.830078 150.05835 382045.96875 152.072327 1523.880005 152.101425 28697.169922 152.112778 2485.120117 158.044464 5994.040039 168.059143 3512.48999 251.713089 1754.390015 256.049194 3950.379883 307.200714 2020.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284144 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-13(9-10(2)3)16(23)20-14(21)8-7-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=LZQYDUBKMOSUBM-SPOOISQMSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284144 SCANS=6622 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284146 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-12(7-8-14(18)21)16(23)20-13(17(24)25)9-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=FZQXEAISKSISNI-SPOOISQMSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284146 SCANS=6623 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284148 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(18)6-4-5-9-19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRBGCQLTYHHSFI-KBPBESRZSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284148 SCANS=6624 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284150 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284150 SCANS=6625 53.31818 1074.959961 58.087009 1079.550049 59.385929 1162.48999 69.3209 1598.51001 69.766083 1393.050049 82.880829 1319.27002 84.045921 1270.800049 86.096977 1649.280029 90.068848 1193.199951 91.054581 4221.47998 95.04969 3230.439941 119.0494 16719.490234 121.063972 1297.5 123.044258 21403.980469 136.075729 75080.390625 147.043732 13114.120117 158.044312 1948.25 159.245422 1522.319946 165.054611 64657.019531 182.081055 64923.128906 227.573227 1606.23999 229.565109 1428.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016284152 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284152 SCANS=6626 56.056271 1607.869995 58.087921 1418.050049 71.086243 2986.51001 72.081528 4668.810059 84.577423 1434.469971 89.060333 4700.259766 98.060303 2118.01001 99.080727 3542.209961 102.055359 3805.280029 113.071167 10381.69043 115.462509 1433.050049 127.086777 6194.919922 130.086136 3816.320068 133.085571 2240.5 135.439819 1462.930054 145.060623 4080.110107 154.133804 2357.050049 155.117905 38854.46875 170.153732 7457.529785 173.092178 5863.810059 177.112732 2211.26001 194.264069 1847.540039 198.123657 71473.796875 198.535263 1484.25 205.126465 1699.599976 227.13913 25815.490234 244.165344 31173.869141 342.23822 31272.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016284154 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_223.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284154 SCANS=6627 58.06591 2376.0 58.479542 1192.849976 59.484699 1247.109985 60.05608 1234.680054 70.062317 2667.159912 70.065887 33964.359375 72.081459 9472.400391 74.024483 9035.639648 81.324303 1585.589966 83.446426 1387.130005 83.814697 1420.97998 84.081444 14883.620117 86.432968 1582.469971 88.039948 3902.379883 98.060532 2278.73999 98.096909 29055.679688 100.112579 2225.780029 102.055344 44988.878906 110.09671 10881.849609 114.054893 12479.490234 114.102867 4189.180176 116.070892 56529.25 127.123177 1697.949951 130.065338 2102.350098 130.086365 48413.871094 131.128784 3086.02002 141.102402 3732.169922 142.086273 153866.90625 144.101883 89995.15625 153.101929 7940.080078 156.101715 2300.530029 159.113297 2394.370117 161.128372 4172.149902 187.144028 235209.078125 199.144104 29097.230469 210.12352 3375.590088 213.122971 3014.419922 213.159729 6742.169922 225.102692 3694.939941 242.128616 3554.350098 256.16507 15847.219727 259.159729 5134.129883 268.108215 5198.759766 290.092041 2413.149902 302.139252 5647.100098 302.207092 127974.6875 302.643127 1702.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016284156 PEPMASS=531.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-valine_L-methionine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C INCHI=InChI=1S/C28H54N2O5S/c1-5-6-7-14-17-23(31)18-15-12-10-8-9-11-13-16-19-25(32)30-26(22(2)3)27(33)29-24(28(34)35)20-21-36-4/h22-24,26,31H,5-21H2,1-4H3,(H,29,33)(H,30,32)(H,34,35)/t23?,24-,26-/m0/s1 INCHIAUX=LWGHBVDOZGRIFL-VNNQTNQMSA-N PUBMED=AP_223.mzML:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284156 SCANS=6628 67.732788 1914.910034 72.081673 1941.219971 76.145416 1712.619995 79.944412 1588.599976 80.85788 1684.560059 92.54673 3340.48999 92.730141 1711.25 93.070442 2010.109985 95.086288 1871.26001 98.060661 7135.759766 115.087021 15549.959961 119.373703 1807.849976 144.102493 2297.699951 157.101532 3071.449951 161.127686 2105.379883 169.100677 2920.429932 175.774323 1961.569946 197.130386 5983.600098 199.149109 2598.879883 209.132721 3427.610107 221.783401 1786.51001 225.162827 2701.439941 227.14299 3949.97998 234.894257 1826.459961 284.375488 3006.27002 317.227203 4989.310059 335.237183 11216.169922 353.247253 4887.259766 441.345947 15887.490234 449.317566 9373.549805 467.325409 15359.110352 485.336823 12862.05957 END IONS BEGIN IONS TITLE=CCMSLIB00016284158 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_223.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284158 SCANS=6629 51.60498 983.390015 52.105751 1379.969971 84.081367 1628.439941 86.097023 13277.30957 86.164299 1319.310059 91.054863 6813.950195 95.049957 2949.159912 96.478554 1477.099976 112.112106 2564.290039 119.049477 12615.549805 123.044289 21862.160156 127.001289 1402.290039 131.749893 1298.800049 132.101898 14745.759766 136.075699 71117.1875 144.01387 8203.530273 144.997696 2088.879883 147.044281 8777.879883 165.054733 60864.359375 168.102737 1351.880005 171.063736 1429.199951 173.977524 1381.5 182.081161 54542.308594 191.440674 1520.800049 200.041916 1381.390015 214.090698 1628.339966 240.231064 3053.899902 268.264282 3444.040039 274.674713 1486.780029 302.772186 1578.050049 315.517609 1498.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016284160 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_223.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284160 SCANS=6630 51.409611 1410.23999 53.312462 1850.75 53.980282 1762.359985 70.308144 1578.319946 72.090279 1618.819946 77.039261 2981.23999 79.055 8034.529785 87.54792 2095.810059 91.05452 9886.230469 91.343338 1734.01001 93.070511 17606.839844 95.049591 6554.97998 103.054703 109465.84375 107.049492 30968.830078 119.07357 2893.449951 120.081078 2414160.75 121.065369 2076.23999 131.049286 69103.882812 131.059402 4070.280029 135.560776 2079.97998 149.059814 68318.09375 161.50705 1935.089966 164.920319 2273.669922 166.086288 1227492.125 171.163574 1986.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284162 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_223.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284162 SCANS=6631 53.592861 1321.040039 53.83432 1355.01001 60.622082 1078.640015 66.067459 1205.530029 90.41835 1301.380005 92.553787 1605.969971 160.076447 8826.139648 178.143951 1720.619995 188.068237 117030.59375 203.524185 1703.949951 340.799255 1617.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016284164 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)16-11(4)14(19)17-13(15(20)21)10(3)6-2/h1,10-11,13H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=BPLBTPMUWRBXCS-GVXVVHGQSA-N PUBMED=AP_223.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284164 SCANS=6632 51.42445 1176.569946 57.154598 1077.97998 61.89246 1206.300049 73.209579 1305.869995 84.960442 1613.72998 121.064934 16266.780273 129.620712 1372.699951 138.091324 1425.579956 142.375473 1513.880005 149.097 1914.630005 161.095734 1644.280029 176.938568 2189.080078 193.086136 2698.51001 194.945709 1612.369995 198.997818 1375.72998 208.132904 3241.889893 210.112198 5208.109863 224.091202 2662.570068 232.927567 3016.199951 250.937485 4273.990234 251.981369 1418.859985 252.122925 18339.949219 256.264771 1739.959961 297.156494 9930.200195 297.29007 2266.280029 309.735931 1407.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016284166 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-13(21)8-7-12(18)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10?,11-,12-,15-/m0/s1 INCHIAUX=LTBGJFAVAINYNE-IMBDAFASSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284166 SCANS=6633 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284168 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_223.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284168 SCANS=6634 51.74577 1133.030029 56.70232 1058.949951 59.887711 1310.23999 60.428188 1052.119995 69.102226 1261.819946 69.660477 1295.369995 70.065941 54191.691406 70.069893 2633.73999 70.44857 1347.900024 75.78064 1218.48999 86.060661 2020.01001 88.378418 1114.819946 90.055367 3873.570068 96.044441 1437.609985 98.097023 10930.019531 98.402481 1472.290039 105.54644 1207.180054 113.071312 45446.109375 113.079193 2414.669922 113.856583 1200.23999 114.055328 30138.419922 115.086487 1859.900024 115.505463 1269.300049 139.050156 10231.450195 141.065811 5668.77002 141.102234 3852.419922 142.086319 156196.265625 185.092148 11057.849609 187.107666 5628.899902 190.089844 4332.419922 202.08107 2495.189941 213.087769 3046.639893 231.097244 15226.080078 248.066284 3284.0 END IONS BEGIN IONS TITLE=CCMSLIB00016284171 PEPMASS=311.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-valine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C16H26N2O4/c1-6-7-8-9-12(19)17-13(10(2)3)15(20)18-14(11(4)5)16(21)22/h1,10-11,13-14H,7-9H2,2-5H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m0/s1 INCHIAUX=YLGJIPJVTCKYMZ-KBPBESRZSA-N PUBMED=AP_223.mzML:scan:2212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284171 SCANS=6635 50.197472 1183.26001 57.070808 11059.320312 70.604958 1317.349976 74.097282 1340.790039 76.607094 1575.619995 77.039581 1822.660034 85.065498 13107.259766 91.05481 10165.959961 92.548561 1552.280029 93.07048 17831.550781 95.049713 4450.399902 100.314049 1428.390015 103.054604 13143.070312 105.070198 1902.540039 110.886864 1355.349976 121.065033 361036.5 128.107178 2381.419922 135.043976 11492.610352 138.091431 33537.679688 149.095993 17487.240234 161.096069 10134.849609 165.054657 2979.52002 180.824631 1437.869995 182.081055 7472.600098 192.675354 1722.969971 193.085968 90239.9375 199.050705 7690.470215 210.112366 105058.203125 222.148605 17819.050781 227.08107 10120.830078 228.121918 2513.159912 229.669113 1955.530029 230.643478 1822.469971 250.180145 44777.898438 250.206726 2390.51001 266.138458 35436.519531 294.1698 303104.1875 311.159576 5932.0 END IONS BEGIN IONS TITLE=CCMSLIB00016284173 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284173 SCANS=6636 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284175 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284175 SCANS=6637 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284177 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12-,15-/m0/s1 INCHIAUX=RPOUVTNYHXCBFC-HUBLWGQQSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284177 SCANS=6638 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284179 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_223.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284179 SCANS=6639 51.74577 1133.030029 56.70232 1058.949951 59.887711 1310.23999 60.428188 1052.119995 69.102226 1261.819946 69.660477 1295.369995 70.065941 54191.691406 70.069893 2633.73999 70.44857 1347.900024 75.78064 1218.48999 86.060661 2020.01001 88.378418 1114.819946 90.055367 3873.570068 96.044441 1437.609985 98.097023 10930.019531 98.402481 1472.290039 105.54644 1207.180054 113.071312 45446.109375 113.079193 2414.669922 113.856583 1200.23999 114.055328 30138.419922 115.086487 1859.900024 115.505463 1269.300049 139.050156 10231.450195 141.065811 5668.77002 141.102234 3852.419922 142.086319 156196.265625 185.092148 11057.849609 187.107666 5628.899902 190.089844 4332.419922 202.08107 2495.189941 213.087769 3046.639893 231.097244 15226.080078 248.066284 3284.0 END IONS BEGIN IONS TITLE=CCMSLIB00016284181 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284181 SCANS=6640 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284183 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284183 SCANS=6641 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284185 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-arginine_glycine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-24(20-19-22-31-28(29)30)27(37)32-23-26(35)36/h24H,2-23H2,1H3,(H,32,37)(H,33,34)(H,35,36)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=SORVZMQUZLEPKI-DEOSSOPVSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284185 SCANS=6642 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284187 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284187 SCANS=6643 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284189 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284189 SCANS=6644 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284191 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284191 SCANS=6645 55.055229 10085.950195 57.070782 33568.238281 59.049911 2233.47998 62.681591 1353.410034 74.097122 1802.459961 83.086243 19318.460938 88.11245 2059.090088 95.085953 1679.550049 97.203888 1527.52002 98.984619 16807.279297 101.096558 36078.03125 116.070839 2749.199951 121.469231 1538.959961 125.000031 7053.490234 142.122238 2436.919922 143.010422 17441.429688 144.080765 30310.189453 174.126785 1721.400024 199.072952 99795.3125 201.783417 1786.689941 202.085052 1862.51001 243.099991 2028.97998 250.88588 1765.75 296.29364 2871.780029 299.161072 21305.089844 363.247955 2604.709961 399.152832 3044.530029 399.233887 44859.199219 399.42984 24691.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016284193 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-isoleucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=N)N INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)33(28(30)31)21-18-19-23(29)26(35)32-25(27(36)37)22(3)5-2/h22-23,25H,4-21,29H2,1-3H3,(H3,30,31)(H,32,35)(H,36,37)/t22-,23-,25-/m0/s1 INCHIAUX=KDADWLJVKOXBKX-LSQMVHIFSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284193 SCANS=6646 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284195 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-2-5-12(17)15-8-3-6-10(15)13(18)16-9-4-7-11(16)14(19)20/h10-11H,3-4,6-9H2,1H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=DWGJAGFKEFELET-QWRGUYRKSA-N PUBMED=AP_223.mzML:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284195 SCANS=6647 54.2967 1147.930054 55.018742 3285.600098 56.407669 1407.069946 61.130959 1183.25 61.840801 1259.530029 66.571907 1206.73999 80.948303 2500.449951 85.914902 1480.369995 92.804108 1309.180054 107.996773 1544.900024 120.081039 6830.25 130.065414 1612.119995 132.044037 1539.650024 144.080917 12916.639648 145.084503 19903.289062 146.023804 30403.330078 146.049911 1384.420044 146.059998 8289.570312 149.023224 2416.110107 156.044617 4183.27002 160.075653 3377.300049 162.054962 23299.359375 166.08696 1571.859985 170.059906 6306.370117 174.055023 295621.5 174.650421 1417.75 188.070709 54556.480469 188.088013 2913.389893 195.384552 1448.579956 216.065536 84049.90625 234.075012 2822.149902 262.108002 11622.679688 279.094879 2369.689941 279.189484 1735.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016284197 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_223.mzML:scan:2998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284197 SCANS=6648 56.992771 1499.550049 63.492371 1265.77002 65.572922 1470.449951 71.086349 38214.699219 81.070557 2675.629883 82.013367 1387.459961 83.096893 1490.680054 93.070396 4024.590088 99.080963 16542.289062 102.615334 1488.23999 103.054428 2943.320068 105.069977 1466.119995 119.04866 1812.459961 121.065063 191723.515625 135.044098 1711.400024 143.073044 2256.719971 144.080887 105086.976562 146.059662 3323.909912 147.117172 3075.399902 149.097015 1927.150024 161.107513 4952.330078 164.070572 209942.53125 174.054886 2163.929932 181.713013 1616.97998 199.143936 3448.590088 219.138702 3810.080078 230.65831 1691.930054 262.143738 273669.03125 276.218048 1540.959961 280.154205 3347.840088 286.06958 1752.050049 290.37674 1595.890015 308.185059 8449.679688 325.152374 6239.350098 325.226898 6792.580078 325.325958 4209.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284199 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_223.mzML:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284199 SCANS=6649 50.457272 1266.969971 62.381069 1342.109985 64.610207 1715.530029 71.086327 38017.371094 82.279503 2004.430054 83.862007 1347.069946 91.054893 9610.839844 91.554382 1594.569946 93.070534 24761.75 93.660843 1529.359985 95.049553 6330.97998 99.080933 9345.639648 103.054741 16386.710938 105.044991 2014.530029 105.684479 1634.800049 116.107407 3501.129883 121.065033 388544.25 138.091415 39170.839844 144.138565 2249.530029 149.096237 19446.390625 165.053772 1869.949951 182.081161 6428.75 193.085953 80538.640625 210.112366 103017.5 236.164368 21363.400391 264.195801 48631.328125 264.22168 1254.339966 280.153778 42293.28125 308.185425 377650.625 END IONS BEGIN IONS TITLE=CCMSLIB00016284201 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_223.mzML:scan:2809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284201 SCANS=6650 53.720341 1172.199951 54.619381 1236.869995 56.664391 1315.51001 71.086411 9278.700195 77.860161 1314.859985 91.054916 5587.660156 93.070534 15978.019531 95.04966 3672.5 99.080742 6273.330078 103.05455 10681.139648 106.634491 1556.930054 121.065063 246241.90625 138.091309 22777.730469 149.096146 12435.769531 165.054626 1990.300049 182.081299 4760.899902 190.882004 1452.939941 193.085999 54550.210938 195.883545 1924.170044 210.112396 61039.160156 236.164246 11372.339844 243.07132 1461.420044 249.127014 1607.48999 264.195679 28618.119141 267.893829 1584.689941 280.154175 19582.480469 308.185394 168534.984375 325.329651 2330.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016284203 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-13(10-11(2)3)16(23)20-12(17(24)25)8-9-14(18)21/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=GAEDXSZITYXEIF-STQMWFEESA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284203 SCANS=6651 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284205 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284205 SCANS=6652 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284207 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284207 SCANS=6653 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284209 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284209 SCANS=6654 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284211 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284211 SCANS=6655 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284214 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284214 SCANS=6656 55.055229 10085.950195 57.070782 33568.238281 59.049911 2233.47998 62.681591 1353.410034 74.097122 1802.459961 83.086243 19318.460938 88.11245 2059.090088 95.085953 1679.550049 97.203888 1527.52002 98.984619 16807.279297 101.096558 36078.03125 116.070839 2749.199951 121.469231 1538.959961 125.000031 7053.490234 142.122238 2436.919922 143.010422 17441.429688 144.080765 30310.189453 174.126785 1721.400024 199.072952 99795.3125 201.783417 1786.689941 202.085052 1862.51001 243.099991 2028.97998 250.88588 1765.75 296.29364 2871.780029 299.161072 21305.089844 363.247955 2604.709961 399.152832 3044.530029 399.233887 44859.199219 399.42984 24691.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016284216 PEPMASS=465.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-aspartate_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C25H40N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(25(32)33)19-23(29)26-20(2)24(30)31/h7-8,10-11,13-14,20-21H,3-6,9,12,15-19H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/p-1/b8-7-,11-10-,14-13-/t20-,21-/m0/s1 INCHIAUX=GNIBGYXRPDXDEO-MMBJSISLSA-M PUBMED=AP_223.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284216 SCANS=6657 54.021679 1458.319946 63.775028 1541.459961 69.070671 1414.390015 72.04512 1906.47998 79.14576 1531.910034 95.331253 1719.069946 95.671768 1611.680054 97.065193 7993.080078 114.092072 6262.689941 139.179977 1911.359985 142.76445 2339.570068 184.169586 143132.765625 219.067383 1833.829956 227.474594 1742.02002 386.828613 1750.449951 388.390594 1994.109985 456.520935 1757.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016284218 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_223.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284218 SCANS=6658 51.60498 983.390015 52.105751 1379.969971 84.081367 1628.439941 86.097023 13277.30957 86.164299 1319.310059 91.054863 6813.950195 95.049957 2949.159912 96.478554 1477.099976 112.112106 2564.290039 119.049477 12615.549805 123.044289 21862.160156 127.001289 1402.290039 131.749893 1298.800049 132.101898 14745.759766 136.075699 71117.1875 144.01387 8203.530273 144.997696 2088.879883 147.044281 8777.879883 165.054733 60864.359375 168.102737 1351.880005 171.063736 1429.199951 173.977524 1381.5 182.081161 54542.308594 191.440674 1520.800049 200.041916 1381.390015 214.090698 1628.339966 240.231064 3053.899902 268.264282 3444.040039 274.674713 1486.780029 302.772186 1578.050049 315.517609 1498.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016284220 PEPMASS=381.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C21H36N2O4/c1-4-5-6-7-8-9-10-11-14-18(24)23-15-12-13-17(23)20(25)22-19(16(2)3)21(26)27/h4,16-17,19H,1,5-15H2,2-3H3,(H,22,25)(H,26,27)/t17-,19-/m0/s1 INCHIAUX=GTTSMOHOAGLJFK-HKUYNNGSSA-N PUBMED=AP_223.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284220 SCANS=6659 55.762169 1174.22998 57.070782 2490.27002 61.555229 1489.339966 67.054817 1773.599976 69.07077 1641.849976 71.086311 2180.47998 72.081581 8997.240234 81.07048 3237.340088 81.768028 1404.530029 84.261971 1437.390015 85.101883 2110.800049 92.546738 3591.330078 93.070374 5815.779785 95.085854 3985.669922 100.075981 1795.900024 103.054688 3210.97998 106.086304 1497.02002 109.101677 2113.76001 117.460403 1723.060059 121.065033 106516.1875 127.111938 3150.810059 138.091309 10279.610352 146.55307 1648.369995 149.095993 6595.450195 149.132965 2317.860107 193.085892 25631.320312 198.185226 19354.470703 210.112411 26455.599609 212.200623 2181.459961 215.211365 14296.5 226.974152 1596.290039 238.216446 16869.029297 255.242508 16355.80957 292.082855 1692.619995 292.22583 6024.97998 308.199036 2144.540039 314.598511 1703.800049 320.25882 12885.55957 336.21698 11130.429688 364.247864 123715.46875 381.346466 6807.209961 381.389557 2086.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016284222 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_223.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284222 SCANS=6660 51.09433 1215.27002 66.854736 1384.780029 80.082932 1492.52002 82.857147 1577.800049 84.081337 7955.879883 86.097 9318.269531 91.054817 19067.650391 92.547432 1622.900024 95.049477 6883.669922 107.04969 2971.370117 118.065102 1683.189941 119.040863 2034.27002 119.049362 41752.160156 121.064774 2956.5 123.044273 61482.121094 136.075714 224672.421875 147.043976 37775.101562 147.112762 3036.780029 158.026062 1945.449951 160.075653 2264.959961 165.054626 197970.640625 172.075439 4956.950195 182.081161 192841.203125 188.036469 3423.600098 189.101639 2389.310059 200.070648 3133.060059 204.032425 4254.890137 232.02655 2012.439941 247.044525 2371.189941 255.115707 1955.73999 289.120697 6000.799805 292.21817 1918.400024 317.115814 23620.25 326.651428 1822.959961 346.177277 6103.950195 349.975891 1889.949951 363.20224 7082.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016284224 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_223.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284224 SCANS=6661 51.74577 1133.030029 56.70232 1058.949951 59.887711 1310.23999 60.428188 1052.119995 69.102226 1261.819946 69.660477 1295.369995 70.065941 54191.691406 70.069893 2633.73999 70.44857 1347.900024 75.78064 1218.48999 86.060661 2020.01001 88.378418 1114.819946 90.055367 3873.570068 96.044441 1437.609985 98.097023 10930.019531 98.402481 1472.290039 105.54644 1207.180054 113.071312 45446.109375 113.079193 2414.669922 113.856583 1200.23999 114.055328 30138.419922 115.086487 1859.900024 115.505463 1269.300049 139.050156 10231.450195 141.065811 5668.77002 141.102234 3852.419922 142.086319 156196.265625 185.092148 11057.849609 187.107666 5628.899902 190.089844 4332.419922 202.08107 2495.189941 213.087769 3046.639893 231.097244 15226.080078 248.066284 3284.0 END IONS BEGIN IONS TITLE=CCMSLIB00016284226 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_223.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284226 SCANS=6662 58.06591 2376.0 58.479542 1192.849976 59.484699 1247.109985 60.05608 1234.680054 70.062317 2667.159912 70.065887 33964.359375 72.081459 9472.400391 74.024483 9035.639648 81.324303 1585.589966 83.446426 1387.130005 83.814697 1420.97998 84.081444 14883.620117 86.432968 1582.469971 88.039948 3902.379883 98.060532 2278.73999 98.096909 29055.679688 100.112579 2225.780029 102.055344 44988.878906 110.09671 10881.849609 114.054893 12479.490234 114.102867 4189.180176 116.070892 56529.25 127.123177 1697.949951 130.065338 2102.350098 130.086365 48413.871094 131.128784 3086.02002 141.102402 3732.169922 142.086273 153866.90625 144.101883 89995.15625 153.101929 7940.080078 156.101715 2300.530029 159.113297 2394.370117 161.128372 4172.149902 187.144028 235209.078125 199.144104 29097.230469 210.12352 3375.590088 213.122971 3014.419922 213.159729 6742.169922 225.102692 3694.939941 242.128616 3554.350098 256.16507 15847.219727 259.159729 5134.129883 268.108215 5198.759766 290.092041 2413.149902 302.139252 5647.100098 302.207092 127974.6875 302.643127 1702.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016284229 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=YXDKJVKTKKYNEP-HUBLWGQQSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284229 SCANS=6663 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284231 PEPMASS=661.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-methionine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35(41)39-33(26-27-45-2)36(42)40-34(37(43)44)28-30-29-38-32-24-22-21-23-31(30)32/h21-24,29,33-34,38H,3-20,25-28H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)/t33-,34-/m0/s1 INCHIAUX=KBEJUKVFOIGXIJ-HEVIKAOCSA-N PUBMED=AP_223.mzML:scan:3096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284231 SCANS=6664 58.40057 1885.23999 64.003983 1847.790039 68.343933 2091.659912 69.315559 2283.409912 70.478416 1916.72998 71.049889 1750.130005 76.619072 2050.51001 78.012787 1943.689941 89.746094 1988.819946 110.059837 3137.379883 132.94368 2474.780029 144.080872 60287.609375 145.083984 4100.040039 161.107315 8036.959961 204.190201 2180.860107 227.143433 3047.98999 248.425095 2423.790039 335.236237 4788.629883 422.339203 3112.5 440.351257 9760.080078 495.336884 4945.459961 513.347412 19520.119141 603.11499 2317.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016284233 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_223.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284233 SCANS=6665 51.09433 1215.27002 66.854736 1384.780029 80.082932 1492.52002 82.857147 1577.800049 84.081337 7955.879883 86.097 9318.269531 91.054817 19067.650391 92.547432 1622.900024 95.049477 6883.669922 107.04969 2971.370117 118.065102 1683.189941 119.040863 2034.27002 119.049362 41752.160156 121.064774 2956.5 123.044273 61482.121094 136.075714 224672.421875 147.043976 37775.101562 147.112762 3036.780029 158.026062 1945.449951 160.075653 2264.959961 165.054626 197970.640625 172.075439 4956.950195 182.081161 192841.203125 188.036469 3423.600098 189.101639 2389.310059 200.070648 3133.060059 204.032425 4254.890137 232.02655 2012.439941 247.044525 2371.189941 255.115707 1955.73999 289.120697 6000.799805 292.21817 1918.400024 317.115814 23620.25 326.651428 1822.959961 346.177277 6103.950195 349.975891 1889.949951 363.20224 7082.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016284235 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284235 SCANS=6666 52.774319 1327.150024 70.800613 1243.359985 71.086357 7939.129883 81.519089 1319.199951 90.977386 1903.609985 91.054604 2132.139893 92.554527 1863.339966 93.070587 2065.459961 99.081139 1803.47998 103.054588 1816.869995 106.681343 1540.099976 121.065033 65024.171875 138.091217 6184.509766 138.226791 1390.800049 148.678268 1440.719971 149.096252 3173.580078 158.963959 1680.199951 188.034225 3430.909912 188.35556 1367.569946 193.085724 14109.790039 210.112564 19931.439453 219.668747 1725.219971 236.164215 3617.790039 264.196106 9053.150391 280.154663 5895.560059 283.203278 1543.930054 308.185364 81648.117188 353.229126 7072.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284237 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:2808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284237 SCANS=6667 61.520458 1396.290039 66.718513 1249.060059 80.94841 2228.469971 84.3918 1344.920044 90.977364 2314.110107 91.054543 2782.129883 92.554131 2761.179932 93.070358 3903.840088 96.084137 1436.060059 96.601807 1503.300049 96.798233 1330.390015 103.054642 1676.910034 121.065063 74463.320312 138.091415 7841.740234 149.096176 4398.209961 158.963898 2674.850098 161.671021 1525.819946 188.0345 2023.26001 193.085876 16502.150391 210.112335 17066.339844 229.120743 1490.98999 236.165253 3235.629883 264.195709 10261.570312 264.220306 1971.709961 280.154938 6192.220215 308.185394 71706.953125 353.230408 7853.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016284239 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_223.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284239 SCANS=6668 51.023949 20488.179688 53.0396 33294.300781 53.796101 12690.820312 55.01873 20006.990234 65.039528 25256.669922 66.584038 17204.009766 77.038887 91748.617188 79.054939 18543.300781 79.963913 15529.330078 91.054787 778107.5 93.070473 1934737.125 95.049667 330573.25 102.046837 18321.460938 103.054688 1188703.375 105.045013 100863.578125 105.069633 31983.0 107.049606 51833.589844 118.06517 24827.910156 119.049362 134787.015625 121.065063 27827234.0 131.0858 17120.689453 135.043945 105704.179688 136.075592 38208.980469 146.060165 549466.0 147.04425 105111.09375 147.080032 38082.769531 149.09613 1506605.375 155.476807 20778.810547 163.062775 57247.339844 164.070541 11922514.0 165.054642 685136.875 174.090927 44571.730469 192.101791 997757.0 192.796234 17511.210938 193.085938 3058589.75 208.06041 2062204.25 226.071442 110431.8125 236.09166 19166450.0 254.101685 100722.523438 275.492188 23094.199219 282.105072 31736.900391 282.133575 390238.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016284241 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284241 SCANS=6669 55.055229 10085.950195 57.070782 33568.238281 59.049911 2233.47998 62.681591 1353.410034 74.097122 1802.459961 83.086243 19318.460938 88.11245 2059.090088 95.085953 1679.550049 97.203888 1527.52002 98.984619 16807.279297 101.096558 36078.03125 116.070839 2749.199951 121.469231 1538.959961 125.000031 7053.490234 142.122238 2436.919922 143.010422 17441.429688 144.080765 30310.189453 174.126785 1721.400024 199.072952 99795.3125 201.783417 1786.689941 202.085052 1862.51001 243.099991 2028.97998 250.88588 1765.75 296.29364 2871.780029 299.161072 21305.089844 363.247955 2604.709961 399.152832 3044.530029 399.233887 44859.199219 399.42984 24691.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016284243 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11+,13-/m1/s1 INCHIAUX=VUYWGCKJUNIHEM-NTZNESFSSA-N PUBMED=AP_223.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284243 SCANS=6670 51.42445 1176.569946 57.154598 1077.97998 61.89246 1206.300049 73.209579 1305.869995 84.960442 1613.72998 121.064934 16266.780273 129.620712 1372.699951 138.091324 1425.579956 142.375473 1513.880005 149.097 1914.630005 161.095734 1644.280029 176.938568 2189.080078 193.086136 2698.51001 194.945709 1612.369995 198.997818 1375.72998 208.132904 3241.889893 210.112198 5208.109863 224.091202 2662.570068 232.927567 3016.199951 250.937485 4273.990234 251.981369 1418.859985 252.122925 18339.949219 256.264771 1739.959961 297.156494 9930.200195 297.29007 2266.280029 309.735931 1407.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016284246 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_223.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284246 SCANS=6671 51.60498 983.390015 52.105751 1379.969971 84.081367 1628.439941 86.097023 13277.30957 86.164299 1319.310059 91.054863 6813.950195 95.049957 2949.159912 96.478554 1477.099976 112.112106 2564.290039 119.049477 12615.549805 123.044289 21862.160156 127.001289 1402.290039 131.749893 1298.800049 132.101898 14745.759766 136.075699 71117.1875 144.01387 8203.530273 144.997696 2088.879883 147.044281 8777.879883 165.054733 60864.359375 168.102737 1351.880005 171.063736 1429.199951 173.977524 1381.5 182.081161 54542.308594 191.440674 1520.800049 200.041916 1381.390015 214.090698 1628.339966 240.231064 3053.899902 268.264282 3444.040039 274.674713 1486.780029 302.772186 1578.050049 315.517609 1498.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016284248 PEPMASS=281.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_223.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284248 SCANS=6672 55.018639 5389.930176 58.365509 1312.219971 87.044746 20941.310547 90.977463 2535.810059 94.065712 2425.939941 101.023987 1618.699951 101.061546 1407.030029 104.870193 1391.719971 106.065437 3263.379883 111.108727 1322.719971 115.03936 15186.410156 115.075653 12840.740234 118.065514 2844.639893 120.044571 28192.029297 121.064903 2833.77002 122.841621 1698.699951 130.065201 58118.03125 133.049438 2681.340088 143.070358 86911.867188 144.044525 4152.850098 144.080811 27078.189453 146.060654 1846.0 148.075668 131203.34375 154.064896 4717.910156 158.059998 82321.46875 162.091263 98017.359375 172.075546 59344.660156 176.070694 3474.909912 190.086182 123190.34375 191.787476 1453.199951 200.051392 2556.879883 200.070557 81103.453125 218.081085 208300.1875 234.960648 2361.72998 236.128067 7689.930176 240.232132 2363.870117 246.112518 7129.839844 272.778809 1703.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284250 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284250 SCANS=6673 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284252 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284252 SCANS=6674 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284254 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284254 SCANS=6675 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284256 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284256 SCANS=6676 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284258 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_223.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284258 SCANS=6677 51.09433 1215.27002 66.854736 1384.780029 80.082932 1492.52002 82.857147 1577.800049 84.081337 7955.879883 86.097 9318.269531 91.054817 19067.650391 92.547432 1622.900024 95.049477 6883.669922 107.04969 2971.370117 118.065102 1683.189941 119.040863 2034.27002 119.049362 41752.160156 121.064774 2956.5 123.044273 61482.121094 136.075714 224672.421875 147.043976 37775.101562 147.112762 3036.780029 158.026062 1945.449951 160.075653 2264.959961 165.054626 197970.640625 172.075439 4956.950195 182.081161 192841.203125 188.036469 3423.600098 189.101639 2389.310059 200.070648 3133.060059 204.032425 4254.890137 232.02655 2012.439941 247.044525 2371.189941 255.115707 1955.73999 289.120697 6000.799805 292.21817 1918.400024 317.115814 23620.25 326.651428 1822.959961 346.177277 6103.950195 349.975891 1889.949951 363.20224 7082.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016284260 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_223.mzML:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284260 SCANS=6678 55.829128 1107.660034 58.125568 1280.77002 65.428436 1114.420044 69.946838 1296.540039 74.803963 1452.420044 82.945282 1475.319946 91.054871 3371.689941 92.546631 3028.719971 93.070534 7021.089844 95.049927 2761.01001 103.054649 6807.370117 112.075989 6543.899902 118.036827 1684.47998 121.065071 93823.320312 149.096069 2766.129883 185.464691 1364.180054 193.086563 8528.129883 232.133636 4849.569824 295.31311 1395.650024 297.856689 1658.920044 304.154175 96070.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016284262 PEPMASS=465.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-aspartate_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H40N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(19-23(29)30)24(31)26-20(2)25(32)33/h7-8,10-11,13-14,20-21H,3-6,9,12,15-19H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)/p-1/b8-7-,11-10-,14-13-/t20-,21-/m0/s1 INCHIAUX=IPKPGXVZHFECIV-MMBJSISLSA-M PUBMED=AP_223.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284262 SCANS=6679 54.021679 1458.319946 63.775028 1541.459961 69.070671 1414.390015 72.04512 1906.47998 79.14576 1531.910034 95.331253 1719.069946 95.671768 1611.680054 97.065193 7993.080078 114.092072 6262.689941 139.179977 1911.359985 142.76445 2339.570068 184.169586 143132.765625 219.067383 1833.829956 227.474594 1742.02002 386.828613 1750.449951 388.390594 1994.109985 456.520935 1757.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016284265 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-14(22)10-9-12(18)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t11-,12-,15-/m0/s1 INCHIAUX=QYWGBDIZUKWGND-HUBLWGQQSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284265 SCANS=6680 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284267 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284267 SCANS=6681 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284269 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284269 SCANS=6682 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284271 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_223.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284271 SCANS=6683 50.147621 1026.73999 51.71452 1202.560059 53.532219 1017.969971 70.065903 61633.460938 86.09713 3170.949951 90.05555 4403.069824 92.553009 1609.530029 112.112167 1419.52002 116.070908 269123.59375 122.027344 2106.330078 125.894798 1362.959961 139.307465 1251.290039 151.983856 1603.160034 204.01796 1808.060059 210.932999 1365.579956 232.027466 2140.439941 233.267487 1353.910034 259.97348 1369.27002 273.18161 1480.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016284273 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-asparagine_glycine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C17H31N3O5/c1-2-3-4-5-6-7-8-9-10-14(21)20-15(22)11-13(18)17(25)19-12-16(23)24/h13H,2-12,18H2,1H3,(H,19,25)(H,23,24)(H,20,21,22)/t13-/m0/s1 INCHIAUX=FLJHIOKZDOUIDV-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284273 SCANS=6684 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284275 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_223.mzML:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284275 SCANS=6685 55.829128 1107.660034 58.125568 1280.77002 65.428436 1114.420044 69.946838 1296.540039 74.803963 1452.420044 82.945282 1475.319946 91.054871 3371.689941 92.546631 3028.719971 93.070534 7021.089844 95.049927 2761.01001 103.054649 6807.370117 112.075989 6543.899902 118.036827 1684.47998 121.065071 93823.320312 149.096069 2766.129883 185.464691 1364.180054 193.086563 8528.129883 232.133636 4849.569824 295.31311 1395.650024 297.856689 1658.920044 304.154175 96070.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016284277 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-leucine_L-arginine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C28H55N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(34)32-24(21-22(2)3)26(35)33-23(27(36)37)18-17-20-31-28(29)30/h22-24H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t23-,24-/m0/s1 INCHIAUX=IEVPLOLCFCDLBW-ZEQRLZLVSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284277 SCANS=6686 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284279 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H25N3O4/c1-10(2)14(20)18-9-5-7-12(18)13(19)17-11(15(21)22)6-3-4-8-16/h11-12H,1,3-9,16H2,2H3,(H,17,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=BTBYNCDWKSZAQN-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284279 SCANS=6687 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284281 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_223.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284281 SCANS=6688 51.409611 1410.23999 53.312462 1850.75 53.980282 1762.359985 70.308144 1578.319946 72.090279 1618.819946 77.039261 2981.23999 79.055 8034.529785 87.54792 2095.810059 91.05452 9886.230469 91.343338 1734.01001 93.070511 17606.839844 95.049591 6554.97998 103.054703 109465.84375 107.049492 30968.830078 119.07357 2893.449951 120.081078 2414160.75 121.065369 2076.23999 131.049286 69103.882812 131.059402 4070.280029 135.560776 2079.97998 149.059814 68318.09375 161.50705 1935.089966 164.920319 2273.669922 166.086288 1227492.125 171.163574 1986.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284283 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_223.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284283 SCANS=6689 53.592861 1321.040039 53.83432 1355.01001 60.622082 1078.640015 66.067459 1205.530029 90.41835 1301.380005 92.553787 1605.969971 160.076447 8826.139648 178.143951 1720.619995 188.068237 117030.59375 203.524185 1703.949951 340.799255 1617.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016284285 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284285 SCANS=6690 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284287 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284287 SCANS=6691 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284289 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(7-5-6-10-18)19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=VOELNUROGOJMGQ-WHOFXGATSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284289 SCANS=6692 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284291 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:2036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284291 SCANS=6693 52.508251 1272.469971 57.811329 1309.890015 65.144951 1843.160034 65.792877 1318.180054 82.386421 1395.52002 87.925308 1441.660034 88.112694 14614.389648 89.038986 1692.709961 118.065582 2802.25 134.060089 2898.560059 141.861694 1706.890015 144.044434 38575.710938 144.080032 2154.949951 160.075821 2584.090088 162.05484 5159.390137 172.07605 15716.360352 187.087189 1931.849976 188.034195 121111.960938 189.10257 1946.209961 196.182495 1986.859985 197.841629 1593.680054 200.071075 15601.549805 215.081467 29205.279297 216.065353 58041.359375 227.982651 1688.329956 232.096146 1742.290039 243.076492 9641.780273 261.123688 3683.26001 287.174683 3507.050049 330.144073 13101.959961 330.180847 24836.150391 372.478394 1700.619995 374.654816 1634.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016284293 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H25N3O4/c1-10(2)13(19)17-8-4-3-6-11(16)14(20)18-9-5-7-12(18)15(21)22/h11-12H,1,3-9,16H2,2H3,(H,17,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=IVXUUGLXJHEGHH-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284293 SCANS=6694 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284295 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12+,14-/m1/s1 INCHIAUX=HLKUDVPMCGKFHO-VFJKSUPXSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284295 SCANS=6695 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284298 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284298 SCANS=6696 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284300 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284300 SCANS=6697 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284302 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284302 SCANS=6698 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284304 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284304 SCANS=6699 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284306 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_223.mzML:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284306 SCANS=6700 51.06451 1222.859985 51.231491 1325.52002 69.070618 3092.120117 87.965179 1428.189941 89.060226 5493.680176 115.042137 1705.98999 116.049606 4450.629883 124.19297 1536.699951 128.049545 4970.459961 133.085876 4330.399902 143.060806 7991.370117 144.044464 187786.0 146.060135 16001.230469 162.054779 8100.640137 171.055466 13380.740234 174.054718 9913.019531 187.036362 1066.910034 187.050171 41804.371094 199.050217 384370.84375 217.061462 11962.110352 240.230377 2475.51001 241.235199 12048.549805 255.086716 3513.0 255.112549 49696.671875 272.137848 6319.549805 298.118378 98698.359375 310.327576 1760.430054 316.129211 4885.02002 322.094391 1866.339966 327.197968 1958.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016284308 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=JOWHBSKHXAFPEI-OSAQELSMSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284308 SCANS=6701 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284310 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H25N3O4/c1-3-4-5-9-13(19)18-12(8-6-7-10-16)14(20)17-11(2)15(21)22/h1,11-12H,4-10,16H2,2H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VSSIHUZIISCABI-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284310 SCANS=6702 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284313 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12-,14-/m0/s1 INCHIAUX=LDJNPRVZSFUVRG-XVXXKJFYSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284313 SCANS=6703 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284315 PEPMASS=281.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_223.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284315 SCANS=6704 55.018639 5389.930176 58.365509 1312.219971 87.044746 20941.310547 90.977463 2535.810059 94.065712 2425.939941 101.023987 1618.699951 101.061546 1407.030029 104.870193 1391.719971 106.065437 3263.379883 111.108727 1322.719971 115.03936 15186.410156 115.075653 12840.740234 118.065514 2844.639893 120.044571 28192.029297 121.064903 2833.77002 122.841621 1698.699951 130.065201 58118.03125 133.049438 2681.340088 143.070358 86911.867188 144.044525 4152.850098 144.080811 27078.189453 146.060654 1846.0 148.075668 131203.34375 154.064896 4717.910156 158.059998 82321.46875 162.091263 98017.359375 172.075546 59344.660156 176.070694 3474.909912 190.086182 123190.34375 191.787476 1453.199951 200.051392 2556.879883 200.070557 81103.453125 218.081085 208300.1875 234.960648 2361.72998 236.128067 7689.930176 240.232132 2363.870117 246.112518 7129.839844 272.778809 1703.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284317 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=HLKUDVPMCGKFHO-XVXXKJFYSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284317 SCANS=6705 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284319 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284319 SCANS=6706 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284321 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284321 SCANS=6707 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284323 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284323 SCANS=6708 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284325 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284325 SCANS=6709 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284327 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_223.mzML:scan:3549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284327 SCANS=6710 53.433231 1902.089966 55.05508 3079.590088 68.447144 2077.620117 69.07074 4640.02002 72.045143 7981.649902 74.097168 14846.889648 81.070587 3806.399902 83.680496 2167.540039 88.11261 4581.720215 95.086189 3060.560059 96.022423 2164.959961 100.076103 29676.880859 109.101578 2968.189941 120.063278 1892.199951 142.122726 7934.25 156.138184 7840.910156 166.05481 2018.640015 170.15416 4645.609863 184.170563 5331.790039 212.077118 1936.869995 242.247253 2872.790039 308.294098 2422.169922 313.759155 2358.560059 336.325836 176568.40625 350.342041 11139.490234 414.653534 2445.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016284329 PEPMASS=661.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-tryptophan_L-methionine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C37H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35(41)39-34(36(42)40-33(37(43)44)26-27-45-2)28-30-29-38-32-24-22-21-23-31(30)32/h21-24,29,33-34,38H,3-20,25-28H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)/t33-,34-/m0/s1 INCHIAUX=CSIPSBZMMNELNU-HEVIKAOCSA-N PUBMED=AP_223.mzML:scan:3096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284329 SCANS=6711 58.40057 1885.23999 64.003983 1847.790039 68.343933 2091.659912 69.315559 2283.409912 70.478416 1916.72998 71.049889 1750.130005 76.619072 2050.51001 78.012787 1943.689941 89.746094 1988.819946 110.059837 3137.379883 132.94368 2474.780029 144.080872 60287.609375 145.083984 4100.040039 161.107315 8036.959961 204.190201 2180.860107 227.143433 3047.98999 248.425095 2423.790039 335.236237 4788.629883 422.339203 3112.5 440.351257 9760.080078 495.336884 4945.459961 513.347412 19520.119141 603.11499 2317.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016284331 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284331 SCANS=6712 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284333 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284333 SCANS=6713 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284335 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_223.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284335 SCANS=6714 51.60498 983.390015 52.105751 1379.969971 84.081367 1628.439941 86.097023 13277.30957 86.164299 1319.310059 91.054863 6813.950195 95.049957 2949.159912 96.478554 1477.099976 112.112106 2564.290039 119.049477 12615.549805 123.044289 21862.160156 127.001289 1402.290039 131.749893 1298.800049 132.101898 14745.759766 136.075699 71117.1875 144.01387 8203.530273 144.997696 2088.879883 147.044281 8777.879883 165.054733 60864.359375 168.102737 1351.880005 171.063736 1429.199951 173.977524 1381.5 182.081161 54542.308594 191.440674 1520.800049 200.041916 1381.390015 214.090698 1628.339966 240.231064 3053.899902 268.264282 3444.040039 274.674713 1486.780029 302.772186 1578.050049 315.517609 1498.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016284337 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_223.mzML:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284337 SCANS=6715 56.056271 1607.869995 58.087921 1418.050049 71.086243 2986.51001 72.081528 4668.810059 84.577423 1434.469971 89.060333 4700.259766 98.060303 2118.01001 99.080727 3542.209961 102.055359 3805.280029 113.071167 10381.69043 115.462509 1433.050049 127.086777 6194.919922 130.086136 3816.320068 133.085571 2240.5 135.439819 1462.930054 145.060623 4080.110107 154.133804 2357.050049 155.117905 38854.46875 170.153732 7457.529785 173.092178 5863.810059 177.112732 2211.26001 194.264069 1847.540039 198.123657 71473.796875 198.535263 1484.25 205.126465 1699.599976 227.13913 25815.490234 244.165344 31173.869141 342.23822 31272.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016284339 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-12(8-9-13(18)21)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=FVNLMMUHFKHSME-XVXXKJFYSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284339 SCANS=6716 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284341 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_223.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284341 SCANS=6717 51.09433 1215.27002 66.854736 1384.780029 80.082932 1492.52002 82.857147 1577.800049 84.081337 7955.879883 86.097 9318.269531 91.054817 19067.650391 92.547432 1622.900024 95.049477 6883.669922 107.04969 2971.370117 118.065102 1683.189941 119.040863 2034.27002 119.049362 41752.160156 121.064774 2956.5 123.044273 61482.121094 136.075714 224672.421875 147.043976 37775.101562 147.112762 3036.780029 158.026062 1945.449951 160.075653 2264.959961 165.054626 197970.640625 172.075439 4956.950195 182.081161 192841.203125 188.036469 3423.600098 189.101639 2389.310059 200.070648 3133.060059 204.032425 4254.890137 232.02655 2012.439941 247.044525 2371.189941 255.115707 1955.73999 289.120697 6000.799805 292.21817 1918.400024 317.115814 23620.25 326.651428 1822.959961 346.177277 6103.950195 349.975891 1889.949951 363.20224 7082.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016284344 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_223.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284344 SCANS=6718 57.826569 1290.329956 64.127678 1309.130005 65.573097 1277.48999 66.982002 1217.829956 69.070717 9823.080078 84.044983 2825.530029 86.097054 284245.90625 93.007027 1436.209961 112.039787 1942.040039 112.919693 1493.27002 132.101959 311669.84375 140.034348 10663.660156 141.921036 1610.939941 150.104248 1730.099976 158.044693 17482.619141 158.301025 1559.400024 218.091949 2532.050049 298.927521 1391.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016284346 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-arginine_glycine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N(CCC[C@H](N)C(=O)NCC(=O)O)C(=N)N INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33(28(30)31)22-19-20-24(29)27(37)32-23-26(35)36/h24H,2-23,29H2,1H3,(H3,30,31)(H,32,37)(H,35,36)/t24-/m0/s1 INCHIAUX=RNISZUGEOCLBMM-DEOSSOPVSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284346 SCANS=6719 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284348 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=KISDJTHYZGZXMG-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:2036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284348 SCANS=6720 52.508251 1272.469971 57.811329 1309.890015 65.144951 1843.160034 65.792877 1318.180054 82.386421 1395.52002 87.925308 1441.660034 88.112694 14614.389648 89.038986 1692.709961 118.065582 2802.25 134.060089 2898.560059 141.861694 1706.890015 144.044434 38575.710938 144.080032 2154.949951 160.075821 2584.090088 162.05484 5159.390137 172.07605 15716.360352 187.087189 1931.849976 188.034195 121111.960938 189.10257 1946.209961 196.182495 1986.859985 197.841629 1593.680054 200.071075 15601.549805 215.081467 29205.279297 216.065353 58041.359375 227.982651 1688.329956 232.096146 1742.290039 243.076492 9641.780273 261.123688 3683.26001 287.174683 3507.050049 330.144073 13101.959961 330.180847 24836.150391 372.478394 1700.619995 374.654816 1634.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016284350 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_223.mzML:scan:2052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284350 SCANS=6721 50.150669 1152.800049 55.054939 2465.0 62.952099 1353.579956 67.78289 1157.98999 81.268547 1562.920044 87.844032 1342.060059 91.054764 6654.47998 93.070549 15825.599609 95.049553 2497.879883 96.00386 1277.280029 100.076187 8974.929688 103.054718 12356.629883 105.045242 1728.569946 121.06501 216619.265625 129.961029 1427.640015 138.091492 6129.169922 140.621796 1564.23999 149.096176 9010.459961 164.070831 10847.610352 165.052078 1589.119995 193.085968 31453.310547 196.22554 1615.170044 201.036896 1780.060059 208.318497 1607.180054 210.112762 24939.839844 220.13324 22685.0 236.091537 3894.219971 248.164276 11378.860352 264.121704 6694.819824 292.154083 182175.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016284352 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_223.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284352 SCANS=6722 51.74577 1133.030029 56.70232 1058.949951 59.887711 1310.23999 60.428188 1052.119995 69.102226 1261.819946 69.660477 1295.369995 70.065941 54191.691406 70.069893 2633.73999 70.44857 1347.900024 75.78064 1218.48999 86.060661 2020.01001 88.378418 1114.819946 90.055367 3873.570068 96.044441 1437.609985 98.097023 10930.019531 98.402481 1472.290039 105.54644 1207.180054 113.071312 45446.109375 113.079193 2414.669922 113.856583 1200.23999 114.055328 30138.419922 115.086487 1859.900024 115.505463 1269.300049 139.050156 10231.450195 141.065811 5668.77002 141.102234 3852.419922 142.086319 156196.265625 185.092148 11057.849609 187.107666 5628.899902 190.089844 4332.419922 202.08107 2495.189941 213.087769 3046.639893 231.097244 15226.080078 248.066284 3284.0 END IONS BEGIN IONS TITLE=CCMSLIB00016284354 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284354 SCANS=6723 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284356 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284356 SCANS=6724 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284358 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284358 SCANS=6725 52.774319 1327.150024 70.800613 1243.359985 71.086357 7939.129883 81.519089 1319.199951 90.977386 1903.609985 91.054604 2132.139893 92.554527 1863.339966 93.070587 2065.459961 99.081139 1803.47998 103.054588 1816.869995 106.681343 1540.099976 121.065033 65024.171875 138.091217 6184.509766 138.226791 1390.800049 148.678268 1440.719971 149.096252 3173.580078 158.963959 1680.199951 188.034225 3430.909912 188.35556 1367.569946 193.085724 14109.790039 210.112564 19931.439453 219.668747 1725.219971 236.164215 3617.790039 264.196106 9053.150391 280.154663 5895.560059 283.203278 1543.930054 308.185364 81648.117188 353.229126 7072.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284360 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:2808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284360 SCANS=6726 61.520458 1396.290039 66.718513 1249.060059 80.94841 2228.469971 84.3918 1344.920044 90.977364 2314.110107 91.054543 2782.129883 92.554131 2761.179932 93.070358 3903.840088 96.084137 1436.060059 96.601807 1503.300049 96.798233 1330.390015 103.054642 1676.910034 121.065063 74463.320312 138.091415 7841.740234 149.096176 4398.209961 158.963898 2674.850098 161.671021 1525.819946 188.0345 2023.26001 193.085876 16502.150391 210.112335 17066.339844 229.120743 1490.98999 236.165253 3235.629883 264.195709 10261.570312 264.220306 1971.709961 280.154938 6192.220215 308.185394 71706.953125 353.230408 7853.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016284362 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-13(9-10(2)3)16(23)19-12(17(24)25)7-8-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CMJGSVJDCQCDDV-SPOOISQMSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284362 SCANS=6727 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284364 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-14(21)8-7-12(18)16(23)19-13(17(24)25)9-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZHTRCXMJBKPHQA-SPOOISQMSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284364 SCANS=6728 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284366 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284366 SCANS=6729 53.31818 1074.959961 58.087009 1079.550049 59.385929 1162.48999 69.3209 1598.51001 69.766083 1393.050049 82.880829 1319.27002 84.045921 1270.800049 86.096977 1649.280029 90.068848 1193.199951 91.054581 4221.47998 95.04969 3230.439941 119.0494 16719.490234 121.063972 1297.5 123.044258 21403.980469 136.075729 75080.390625 147.043732 13114.120117 158.044312 1948.25 159.245422 1522.319946 165.054611 64657.019531 182.081055 64923.128906 227.573227 1606.23999 229.565109 1428.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016284369 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284369 SCANS=6730 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284371 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284371 SCANS=6731 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284373 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_223.mzML:scan:2052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284373 SCANS=6732 50.150669 1152.800049 55.054939 2465.0 62.952099 1353.579956 67.78289 1157.98999 81.268547 1562.920044 87.844032 1342.060059 91.054764 6654.47998 93.070549 15825.599609 95.049553 2497.879883 96.00386 1277.280029 100.076187 8974.929688 103.054718 12356.629883 105.045242 1728.569946 121.06501 216619.265625 129.961029 1427.640015 138.091492 6129.169922 140.621796 1564.23999 149.096176 9010.459961 164.070831 10847.610352 165.052078 1589.119995 193.085968 31453.310547 196.22554 1615.170044 201.036896 1780.060059 208.318497 1607.180054 210.112762 24939.839844 220.13324 22685.0 236.091537 3894.219971 248.164276 11378.860352 264.121704 6694.819824 292.154083 182175.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016284374 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12+,15-/m1/s1 INCHIAUX=QMIJNHTWAFXILN-UKAJUAJCSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284374 SCANS=6733 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284377 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284377 SCANS=6734 56.056271 1607.869995 58.087921 1418.050049 71.086243 2986.51001 72.081528 4668.810059 84.577423 1434.469971 89.060333 4700.259766 98.060303 2118.01001 99.080727 3542.209961 102.055359 3805.280029 113.071167 10381.69043 115.462509 1433.050049 127.086777 6194.919922 130.086136 3816.320068 133.085571 2240.5 135.439819 1462.930054 145.060623 4080.110107 154.133804 2357.050049 155.117905 38854.46875 170.153732 7457.529785 173.092178 5863.810059 177.112732 2211.26001 194.264069 1847.540039 198.123657 71473.796875 198.535263 1484.25 205.126465 1699.599976 227.13913 25815.490234 244.165344 31173.869141 342.23822 31272.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016284379 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_223.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284379 SCANS=6735 57.826569 1290.329956 64.127678 1309.130005 65.573097 1277.48999 66.982002 1217.829956 69.070717 9823.080078 84.044983 2825.530029 86.097054 284245.90625 93.007027 1436.209961 112.039787 1942.040039 112.919693 1493.27002 132.101959 311669.84375 140.034348 10663.660156 141.921036 1610.939941 150.104248 1730.099976 158.044693 17482.619141 158.301025 1559.400024 218.091949 2532.050049 298.927521 1391.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016284381 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284381 SCANS=6736 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284383 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284383 SCANS=6737 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284385 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_223.mzML:scan:3549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284385 SCANS=6738 53.433231 1902.089966 55.05508 3079.590088 68.447144 2077.620117 69.07074 4640.02002 72.045143 7981.649902 74.097168 14846.889648 81.070587 3806.399902 83.680496 2167.540039 88.11261 4581.720215 95.086189 3060.560059 96.022423 2164.959961 100.076103 29676.880859 109.101578 2968.189941 120.063278 1892.199951 142.122726 7934.25 156.138184 7840.910156 166.05481 2018.640015 170.15416 4645.609863 184.170563 5331.790039 212.077118 1936.869995 242.247253 2872.790039 308.294098 2422.169922 313.759155 2358.560059 336.325836 176568.40625 350.342041 11139.490234 414.653534 2445.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016284387 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_223.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284387 SCANS=6739 51.09433 1215.27002 66.854736 1384.780029 80.082932 1492.52002 82.857147 1577.800049 84.081337 7955.879883 86.097 9318.269531 91.054817 19067.650391 92.547432 1622.900024 95.049477 6883.669922 107.04969 2971.370117 118.065102 1683.189941 119.040863 2034.27002 119.049362 41752.160156 121.064774 2956.5 123.044273 61482.121094 136.075714 224672.421875 147.043976 37775.101562 147.112762 3036.780029 158.026062 1945.449951 160.075653 2264.959961 165.054626 197970.640625 172.075439 4956.950195 182.081161 192841.203125 188.036469 3423.600098 189.101639 2389.310059 200.070648 3133.060059 204.032425 4254.890137 232.02655 2012.439941 247.044525 2371.189941 255.115707 1955.73999 289.120697 6000.799805 292.21817 1918.400024 317.115814 23620.25 326.651428 1822.959961 346.177277 6103.950195 349.975891 1889.949951 363.20224 7082.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016284390 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_glycine_L-asparagine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-2-3-4-5-6-7-8-9-10-15(22)19-12-16(23)20-13(17(24)25)11-14(18)21/h13H,2-12H2,1H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t13-/m0/s1 INCHIAUX=KKRPYJWRORDRIX-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284390 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284390 SCANS=6740 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284392 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284392 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284392 SCANS=6741 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284394 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284394 SCANS=6742 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284396 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_223.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284396 SCANS=6743 53.31818 1074.959961 58.087009 1079.550049 59.385929 1162.48999 69.3209 1598.51001 69.766083 1393.050049 82.880829 1319.27002 84.045921 1270.800049 86.096977 1649.280029 90.068848 1193.199951 91.054581 4221.47998 95.04969 3230.439941 119.0494 16719.490234 121.063972 1297.5 123.044258 21403.980469 136.075729 75080.390625 147.043732 13114.120117 158.044312 1948.25 159.245422 1522.319946 165.054611 64657.019531 182.081055 64923.128906 227.573227 1606.23999 229.565109 1428.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016284398 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=XKYWZENSJJUPFY-WHOFXGATSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284398 SCANS=6744 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284400 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284400 SCANS=6745 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284402 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284402 SCANS=6746 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284404 PEPMASS=281.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_223.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284404 SCANS=6747 55.018639 5389.930176 58.365509 1312.219971 87.044746 20941.310547 90.977463 2535.810059 94.065712 2425.939941 101.023987 1618.699951 101.061546 1407.030029 104.870193 1391.719971 106.065437 3263.379883 111.108727 1322.719971 115.03936 15186.410156 115.075653 12840.740234 118.065514 2844.639893 120.044571 28192.029297 121.064903 2833.77002 122.841621 1698.699951 130.065201 58118.03125 133.049438 2681.340088 143.070358 86911.867188 144.044525 4152.850098 144.080811 27078.189453 146.060654 1846.0 148.075668 131203.34375 154.064896 4717.910156 158.059998 82321.46875 162.091263 98017.359375 172.075546 59344.660156 176.070694 3474.909912 190.086182 123190.34375 191.787476 1453.199951 200.051392 2556.879883 200.070557 81103.453125 218.081085 208300.1875 234.960648 2361.72998 236.128067 7689.930176 240.232132 2363.870117 246.112518 7129.839844 272.778809 1703.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284406 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-isoleucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-28(30)31-21-18-19-23(29)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21,29H2,1-3H3,(H,33,35)(H,36,37)(H3,30,31,32,34)/t22-,23-,25-/m0/s1 INCHIAUX=GAPCORYUQVNWPI-LSQMVHIFSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284406 SCANS=6748 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284408 PEPMASS=465.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-aspartic acid_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H40N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(19-23(29)30)24(31)26-20(2)25(32)33/h7-8,10-11,13-14,20-21H,3-6,9,12,15-19H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)/b8-7-,11-10-,14-13-/t20-,21-/m0/s1 INCHIAUX=IPKPGXVZHFECIV-MMBJSISLSA-N PUBMED=AP_223.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284408 SCANS=6749 54.021679 1458.319946 63.775028 1541.459961 69.070671 1414.390015 72.04512 1906.47998 79.14576 1531.910034 95.331253 1719.069946 95.671768 1611.680054 97.065193 7993.080078 114.092072 6262.689941 139.179977 1911.359985 142.76445 2339.570068 184.169586 143132.765625 219.067383 1833.829956 227.474594 1742.02002 386.828613 1750.449951 388.390594 1994.109985 456.520935 1757.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016284410 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)19-13(10-11(2)3)16(23)20-15(22)9-8-12(18)17(24)25/h11-13H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=LRGYDVJXIRPDPH-STQMWFEESA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284410 SCANS=6750 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284412 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_223.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284412 SCANS=6751 57.826569 1290.329956 64.127678 1309.130005 65.573097 1277.48999 66.982002 1217.829956 69.070717 9823.080078 84.044983 2825.530029 86.097054 284245.90625 93.007027 1436.209961 112.039787 1942.040039 112.919693 1493.27002 132.101959 311669.84375 140.034348 10663.660156 141.921036 1610.939941 150.104248 1730.099976 158.044693 17482.619141 158.301025 1559.400024 218.091949 2532.050049 298.927521 1391.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016284415 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284415 SCANS=6752 56.056271 1607.869995 58.087921 1418.050049 71.086243 2986.51001 72.081528 4668.810059 84.577423 1434.469971 89.060333 4700.259766 98.060303 2118.01001 99.080727 3542.209961 102.055359 3805.280029 113.071167 10381.69043 115.462509 1433.050049 127.086777 6194.919922 130.086136 3816.320068 133.085571 2240.5 135.439819 1462.930054 145.060623 4080.110107 154.133804 2357.050049 155.117905 38854.46875 170.153732 7457.529785 173.092178 5863.810059 177.112732 2211.26001 194.264069 1847.540039 198.123657 71473.796875 198.535263 1484.25 205.126465 1699.599976 227.13913 25815.490234 244.165344 31173.869141 342.23822 31272.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016284417 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-12(7-8-13(18)21)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=XMJNUKKTJSUDIT-IMBDAFASSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284417 SCANS=6753 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284419 PEPMASS=465.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-alanine_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C25H40N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)26-20(2)24(31)27-21(25(32)33)19-23(29)30/h7-8,10-11,13-14,20-21H,3-6,9,12,15-19H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)(H,32,33)/b8-7-,11-10-,14-13-/t20-,21-/m0/s1 INCHIAUX=BLOCFQFAJXKWPR-MMBJSISLSA-N PUBMED=AP_223.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284419 SCANS=6754 54.021679 1458.319946 63.775028 1541.459961 69.070671 1414.390015 72.04512 1906.47998 79.14576 1531.910034 95.331253 1719.069946 95.671768 1611.680054 97.065193 7993.080078 114.092072 6262.689941 139.179977 1911.359985 142.76445 2339.570068 184.169586 143132.765625 219.067383 1833.829956 227.474594 1742.02002 386.828613 1750.449951 388.390594 1994.109985 456.520935 1757.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016284421 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H25N3O4/c1-3-4-5-9-13(19)18-11(2)14(20)17-10-7-6-8-12(16)15(21)22/h1,11-12H,4-10,16H2,2H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=PZQJBAXKBSAQEB-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284421 SCANS=6755 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284423 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-arginine_glycine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)33-28(30)31-22-19-20-24(29)27(37)32-23-26(35)36/h24H,2-23,29H2,1H3,(H,32,37)(H,35,36)(H3,30,31,33,34)/t24-/m0/s1 INCHIAUX=XFFSWZPGZSUEES-DEOSSOPVSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284423 SCANS=6756 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284425 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284425 SCANS=6757 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284427 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284427 SCANS=6758 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284429 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=QMIJNHTWAFXILN-IMBDAFASSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284429 SCANS=6759 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284431 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_223.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284431 SCANS=6760 51.409611 1410.23999 53.312462 1850.75 53.980282 1762.359985 70.308144 1578.319946 72.090279 1618.819946 77.039261 2981.23999 79.055 8034.529785 87.54792 2095.810059 91.05452 9886.230469 91.343338 1734.01001 93.070511 17606.839844 95.049591 6554.97998 103.054703 109465.84375 107.049492 30968.830078 119.07357 2893.449951 120.081078 2414160.75 121.065369 2076.23999 131.049286 69103.882812 131.059402 4070.280029 135.560776 2079.97998 149.059814 68318.09375 161.50705 1935.089966 164.920319 2273.669922 166.086288 1227492.125 171.163574 1986.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284433 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_223.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284433 SCANS=6761 53.592861 1321.040039 53.83432 1355.01001 60.622082 1078.640015 66.067459 1205.530029 90.41835 1301.380005 92.553787 1605.969971 160.076447 8826.139648 178.143951 1720.619995 188.068237 117030.59375 203.524185 1703.949951 340.799255 1617.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016284435 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)17-12(9-10(2)3)14(19)16-11(4)15(20)21/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=XFYHXFHBYXFZJY-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284435 SCANS=6762 51.42445 1176.569946 57.154598 1077.97998 61.89246 1206.300049 73.209579 1305.869995 84.960442 1613.72998 121.064934 16266.780273 129.620712 1372.699951 138.091324 1425.579956 142.375473 1513.880005 149.097 1914.630005 161.095734 1644.280029 176.938568 2189.080078 193.086136 2698.51001 194.945709 1612.369995 198.997818 1375.72998 208.132904 3241.889893 210.112198 5208.109863 224.091202 2662.570068 232.927567 3016.199951 250.937485 4273.990234 251.981369 1418.859985 252.122925 18339.949219 256.264771 1739.959961 297.156494 9930.200195 297.29007 2266.280029 309.735931 1407.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016284438 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=XKYWZENSJJUPFY-OSAQELSMSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284438 SCANS=6763 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284440 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284440 SCANS=6764 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284442 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284442 SCANS=6765 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284444 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_223.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284444 SCANS=6766 50.147621 1026.73999 51.71452 1202.560059 53.532219 1017.969971 70.065903 61633.460938 86.09713 3170.949951 90.05555 4403.069824 92.553009 1609.530029 112.112167 1419.52002 116.070908 269123.59375 122.027344 2106.330078 125.894798 1362.959961 139.307465 1251.290039 151.983856 1603.160034 204.01796 1808.060059 210.932999 1365.579956 232.027466 2140.439941 233.267487 1353.910034 259.97348 1369.27002 273.18161 1480.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016284446 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_223.mzML:scan:3549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284446 SCANS=6767 53.433231 1902.089966 55.05508 3079.590088 68.447144 2077.620117 69.07074 4640.02002 72.045143 7981.649902 74.097168 14846.889648 81.070587 3806.399902 83.680496 2167.540039 88.11261 4581.720215 95.086189 3060.560059 96.022423 2164.959961 100.076103 29676.880859 109.101578 2968.189941 120.063278 1892.199951 142.122726 7934.25 156.138184 7840.910156 166.05481 2018.640015 170.15416 4645.609863 184.170563 5331.790039 212.077118 1936.869995 242.247253 2872.790039 308.294098 2422.169922 313.759155 2358.560059 336.325836 176568.40625 350.342041 11139.490234 414.653534 2445.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016284448 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H54N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)31-23-20-21-26(31)28(33)30-25(24-36)29(34)35/h25-26,36H,2-24H2,1H3,(H,30,33)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=XPVBEEKEUXAQKG-UIOOFZCWSA-N PUBMED=AP_223.mzML:scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284448 SCANS=6768 55.02177 1886.560059 57.070671 3067.360107 62.739559 2049.699951 67.054916 3587.149902 71.086021 2531.580078 76.938438 2027.969971 81.070541 6105.740234 87.044731 2943.389893 88.112862 3670.379883 89.060349 113869.851562 90.063744 13603.709961 95.085983 6370.77002 97.101669 1989.819946 103.039413 34201.191406 107.070602 10660.799805 107.08551 3357.409912 108.074577 2115.679932 109.101677 2690.919922 117.070213 12386.980469 127.714241 2103.209961 130.064896 6863.490234 130.086227 4308.359863 132.080704 7107.470215 133.08606 117599.90625 133.549301 2230.080078 134.089279 31416.300781 143.073151 8268.259766 144.080856 1292280.75 145.064987 2693.070068 145.084473 2595.030029 149.131638 2595.47998 156.081314 2777.75 156.139328 2184.419922 158.060196 3083.399902 159.091751 2919.149902 160.075745 4191.640137 160.846939 2358.610107 161.107361 153091.265625 170.097397 3237.570068 177.112137 32361.580078 178.115082 16019.870117 221.138977 2636.590088 239.148743 5153.419922 240.151611 3761.449951 282.279114 4614.25 283.174927 4422.899902 308.295258 4177.669922 323.033203 2347.639893 327.200195 20792.980469 328.203949 31599.550781 367.37793 2881.610107 406.309357 9379.540039 408.325806 46119.179688 423.33609 35125.589844 425.352417 179368.25 441.354492 4108.839844 527.49585 4819.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016284450 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-asparagine_glycine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C17H31N3O5/c1-2-3-4-5-6-7-8-9-10-15(22)20-13(11-14(18)21)17(25)19-12-16(23)24/h13H,2-12H2,1H3,(H2,18,21)(H,19,25)(H,20,22)(H,23,24)/t13-/m0/s1 INCHIAUX=NPARBKNXUKCEMS-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284450 SCANS=6769 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284452 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284452 SCANS=6770 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284454 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284454 SCANS=6771 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284456 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_D-isoleucine_L-arginine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-25(22(3)5-2)26(35)33-28(30)31-21-18-19-23(29)27(36)37/h22-23,25H,4-21,29H2,1-3H3,(H,32,34)(H,36,37)(H3,30,31,33,35)/t22-,23+,25-/m1/s1 INCHIAUX=KNHXIIYGMRFUED-GIFXNVAJSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284456 SCANS=6772 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284458 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284458 SCANS=6773 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284460 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284460 SCANS=6774 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284462 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284462 SCANS=6775 51.60498 983.390015 52.105751 1379.969971 84.081367 1628.439941 86.097023 13277.30957 86.164299 1319.310059 91.054863 6813.950195 95.049957 2949.159912 96.478554 1477.099976 112.112106 2564.290039 119.049477 12615.549805 123.044289 21862.160156 127.001289 1402.290039 131.749893 1298.800049 132.101898 14745.759766 136.075699 71117.1875 144.01387 8203.530273 144.997696 2088.879883 147.044281 8777.879883 165.054733 60864.359375 168.102737 1351.880005 171.063736 1429.199951 173.977524 1381.5 182.081161 54542.308594 191.440674 1520.800049 200.041916 1381.390015 214.090698 1628.339966 240.231064 3053.899902 268.264282 3444.040039 274.674713 1486.780029 302.772186 1578.050049 315.517609 1498.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016284464 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_223.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284464 SCANS=6776 56.0504 33827.140625 59.355721 1150.47998 60.576809 1224.47998 60.660622 1184.0 61.008862 1769.630005 61.011509 19198.640625 67.111526 1356.219971 74.024399 3250.620117 74.060669 4480.859863 77.362839 1348.880005 80.817177 1349.619995 84.044937 1874.300049 85.028954 1979.469971 86.097054 4787.160156 87.026978 7790.560059 91.958572 1265.869995 101.697357 1502.189941 102.049057 1971.130005 102.055428 30397.800781 104.053284 160317.609375 118.226768 1376.859985 132.101852 1887.349976 133.03186 176674.65625 140.034805 2512.830078 150.05835 382045.96875 152.072327 1523.880005 152.101425 28697.169922 152.112778 2485.120117 158.044464 5994.040039 168.059143 3512.48999 251.713089 1754.390015 256.049194 3950.379883 307.200714 2020.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284467 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_223.mzML:scan:2998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284467 SCANS=6777 56.992771 1499.550049 63.492371 1265.77002 65.572922 1470.449951 71.086349 38214.699219 81.070557 2675.629883 82.013367 1387.459961 83.096893 1490.680054 93.070396 4024.590088 99.080963 16542.289062 102.615334 1488.23999 103.054428 2943.320068 105.069977 1466.119995 119.04866 1812.459961 121.065063 191723.515625 135.044098 1711.400024 143.073044 2256.719971 144.080887 105086.976562 146.059662 3323.909912 147.117172 3075.399902 149.097015 1927.150024 161.107513 4952.330078 164.070572 209942.53125 174.054886 2163.929932 181.713013 1616.97998 199.143936 3448.590088 219.138702 3810.080078 230.65831 1691.930054 262.143738 273669.03125 276.218048 1540.959961 280.154205 3347.840088 286.06958 1752.050049 290.37674 1595.890015 308.185059 8449.679688 325.152374 6239.350098 325.226898 6792.580078 325.325958 4209.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284469 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_223.mzML:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284469 SCANS=6778 50.457272 1266.969971 62.381069 1342.109985 64.610207 1715.530029 71.086327 38017.371094 82.279503 2004.430054 83.862007 1347.069946 91.054893 9610.839844 91.554382 1594.569946 93.070534 24761.75 93.660843 1529.359985 95.049553 6330.97998 99.080933 9345.639648 103.054741 16386.710938 105.044991 2014.530029 105.684479 1634.800049 116.107407 3501.129883 121.065033 388544.25 138.091415 39170.839844 144.138565 2249.530029 149.096237 19446.390625 165.053772 1869.949951 182.081161 6428.75 193.085953 80538.640625 210.112366 103017.5 236.164368 21363.400391 264.195801 48631.328125 264.22168 1254.339966 280.153778 42293.28125 308.185425 377650.625 END IONS BEGIN IONS TITLE=CCMSLIB00016284471 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_223.mzML:scan:2809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284471 SCANS=6779 53.720341 1172.199951 54.619381 1236.869995 56.664391 1315.51001 71.086411 9278.700195 77.860161 1314.859985 91.054916 5587.660156 93.070534 15978.019531 95.04966 3672.5 99.080742 6273.330078 103.05455 10681.139648 106.634491 1556.930054 121.065063 246241.90625 138.091309 22777.730469 149.096146 12435.769531 165.054626 1990.300049 182.081299 4760.899902 190.882004 1452.939941 193.085999 54550.210938 195.883545 1924.170044 210.112396 61039.160156 236.164246 11372.339844 243.07132 1461.420044 249.127014 1607.48999 264.195679 28618.119141 267.893829 1584.689941 280.154175 19582.480469 308.185394 168534.984375 325.329651 2330.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016284473 PEPMASS=531.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_D-methionine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H54N2O5S/c1-5-6-7-14-17-23(31)18-15-12-10-8-9-11-13-16-19-25(32)29-24(20-21-36-4)27(33)30-26(22(2)3)28(34)35/h22-24,26,31H,5-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/t23?,24-,26+/m1/s1 INCHIAUX=UOUVBBGIJFLAGN-NUJYYHISSA-N PUBMED=AP_223.mzML:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284473 SCANS=6780 67.732788 1914.910034 72.081673 1941.219971 76.145416 1712.619995 79.944412 1588.599976 80.85788 1684.560059 92.54673 3340.48999 92.730141 1711.25 93.070442 2010.109985 95.086288 1871.26001 98.060661 7135.759766 115.087021 15549.959961 119.373703 1807.849976 144.102493 2297.699951 157.101532 3071.449951 161.127686 2105.379883 169.100677 2920.429932 175.774323 1961.569946 197.130386 5983.600098 199.149109 2598.879883 209.132721 3427.610107 221.783401 1786.51001 225.162827 2701.439941 227.14299 3949.97998 234.894257 1826.459961 284.375488 3006.27002 317.227203 4989.310059 335.237183 11216.169922 353.247253 4887.259766 441.345947 15887.490234 449.317566 9373.549805 467.325409 15359.110352 485.336823 12862.05957 END IONS BEGIN IONS TITLE=CCMSLIB00016284475 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284475 SCANS=6781 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284477 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284477 SCANS=6782 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284479 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-isoleucine_L-arginine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)33-25(22(3)5-2)26(35)32-23(27(36)37)19-18-21-31-28(29)30/h22-23,25H,4-21H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=AFPVFGIGERZQTG-LSQMVHIFSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284479 SCANS=6783 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284481 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C15H25N3O4/c1-4-7-12(19)18-13(10(2)3)14(20)17-9-6-5-8-11(16)15(21)22/h10-11,13H,5-6,8-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=NMPYFEHJFLVILR-AAEUAGOBSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284481 SCANS=6784 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284483 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_223.mzML:scan:2023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284483 SCANS=6785 80.407097 1520.52002 86.268661 1464.089966 88.012207 1278.089966 88.685623 1290.599976 91.054916 9695.830078 93.070488 24250.060547 95.049667 6330.919922 103.054741 14333.959961 112.076134 9436.589844 121.065048 239674.703125 149.096069 4767.839844 164.070602 2699.810059 193.085846 10856.919922 210.11322 2352.02002 211.775742 1440.390015 229.739792 1465.209961 232.133896 10207.740234 276.12326 4485.069824 296.673431 1589.050049 304.154144 191412.859375 342.712891 1552.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016284486 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_223.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284486 SCANS=6786 56.0504 33827.140625 59.355721 1150.47998 60.576809 1224.47998 60.660622 1184.0 61.008862 1769.630005 61.011509 19198.640625 67.111526 1356.219971 74.024399 3250.620117 74.060669 4480.859863 77.362839 1348.880005 80.817177 1349.619995 84.044937 1874.300049 85.028954 1979.469971 86.097054 4787.160156 87.026978 7790.560059 91.958572 1265.869995 101.697357 1502.189941 102.049057 1971.130005 102.055428 30397.800781 104.053284 160317.609375 118.226768 1376.859985 132.101852 1887.349976 133.03186 176674.65625 140.034805 2512.830078 150.05835 382045.96875 152.072327 1523.880005 152.101425 28697.169922 152.112778 2485.120117 158.044464 5994.040039 168.059143 3512.48999 251.713089 1754.390015 256.049194 3950.379883 307.200714 2020.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284487 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBENHHHUKSESFB-ZZMAAMMKSA-N PUBMED=AP_223.mzML:scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284487 SCANS=6787 55.02177 1886.560059 57.070671 3067.360107 62.739559 2049.699951 67.054916 3587.149902 71.086021 2531.580078 76.938438 2027.969971 81.070541 6105.740234 87.044731 2943.389893 88.112862 3670.379883 89.060349 113869.851562 90.063744 13603.709961 95.085983 6370.77002 97.101669 1989.819946 103.039413 34201.191406 107.070602 10660.799805 107.08551 3357.409912 108.074577 2115.679932 109.101677 2690.919922 117.070213 12386.980469 127.714241 2103.209961 130.064896 6863.490234 130.086227 4308.359863 132.080704 7107.470215 133.08606 117599.90625 133.549301 2230.080078 134.089279 31416.300781 143.073151 8268.259766 144.080856 1292280.75 145.064987 2693.070068 145.084473 2595.030029 149.131638 2595.47998 156.081314 2777.75 156.139328 2184.419922 158.060196 3083.399902 159.091751 2919.149902 160.075745 4191.640137 160.846939 2358.610107 161.107361 153091.265625 170.097397 3237.570068 177.112137 32361.580078 178.115082 16019.870117 221.138977 2636.590088 239.148743 5153.419922 240.151611 3761.449951 282.279114 4614.25 283.174927 4422.899902 308.295258 4177.669922 323.033203 2347.639893 327.200195 20792.980469 328.203949 31599.550781 367.37793 2881.610107 406.309357 9379.540039 408.325806 46119.179688 423.33609 35125.589844 425.352417 179368.25 441.354492 4108.839844 527.49585 4819.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016284490 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-12(6-7-14(18)21)16(23)20-13(17(24)25)8-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=YXZHMUGTAJNSTO-SPOOISQMSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284490 SCANS=6788 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284492 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_223.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284492 SCANS=6789 56.0504 33827.140625 59.355721 1150.47998 60.576809 1224.47998 60.660622 1184.0 61.008862 1769.630005 61.011509 19198.640625 67.111526 1356.219971 74.024399 3250.620117 74.060669 4480.859863 77.362839 1348.880005 80.817177 1349.619995 84.044937 1874.300049 85.028954 1979.469971 86.097054 4787.160156 87.026978 7790.560059 91.958572 1265.869995 101.697357 1502.189941 102.049057 1971.130005 102.055428 30397.800781 104.053284 160317.609375 118.226768 1376.859985 132.101852 1887.349976 133.03186 176674.65625 140.034805 2512.830078 150.05835 382045.96875 152.072327 1523.880005 152.101425 28697.169922 152.112778 2485.120117 158.044464 5994.040039 168.059143 3512.48999 251.713089 1754.390015 256.049194 3950.379883 307.200714 2020.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284494 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-JKSUJKDBSA-N PUBMED=AP_223.mzML:scan:2036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284494 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284494 SCANS=6790 52.508251 1272.469971 57.811329 1309.890015 65.144951 1843.160034 65.792877 1318.180054 82.386421 1395.52002 87.925308 1441.660034 88.112694 14614.389648 89.038986 1692.709961 118.065582 2802.25 134.060089 2898.560059 141.861694 1706.890015 144.044434 38575.710938 144.080032 2154.949951 160.075821 2584.090088 162.05484 5159.390137 172.07605 15716.360352 187.087189 1931.849976 188.034195 121111.960938 189.10257 1946.209961 196.182495 1986.859985 197.841629 1593.680054 200.071075 15601.549805 215.081467 29205.279297 216.065353 58041.359375 227.982651 1688.329956 232.096146 1742.290039 243.076492 9641.780273 261.123688 3683.26001 287.174683 3507.050049 330.144073 13101.959961 330.180847 24836.150391 372.478394 1700.619995 374.654816 1634.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016284496 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(19-15(22)8-7-12(3)21)16(23)20-13(17(24)25)6-4-5-9-18/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=YXLDYMPTMRMRLH-KBPBESRZSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284496 SCANS=6791 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284498 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_223.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284498 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284498 SCANS=6792 57.826569 1290.329956 64.127678 1309.130005 65.573097 1277.48999 66.982002 1217.829956 69.070717 9823.080078 84.044983 2825.530029 86.097054 284245.90625 93.007027 1436.209961 112.039787 1942.040039 112.919693 1493.27002 132.101959 311669.84375 140.034348 10663.660156 141.921036 1610.939941 150.104248 1730.099976 158.044693 17482.619141 158.301025 1559.400024 218.091949 2532.050049 298.927521 1391.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016284500 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=VUYWGCKJUNIHEM-GVXVVHGQSA-N PUBMED=AP_223.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284500 SCANS=6793 51.42445 1176.569946 57.154598 1077.97998 61.89246 1206.300049 73.209579 1305.869995 84.960442 1613.72998 121.064934 16266.780273 129.620712 1372.699951 138.091324 1425.579956 142.375473 1513.880005 149.097 1914.630005 161.095734 1644.280029 176.938568 2189.080078 193.086136 2698.51001 194.945709 1612.369995 198.997818 1375.72998 208.132904 3241.889893 210.112198 5208.109863 224.091202 2662.570068 232.927567 3016.199951 250.937485 4273.990234 251.981369 1418.859985 252.122925 18339.949219 256.264771 1739.959961 297.156494 9930.200195 297.29007 2266.280029 309.735931 1407.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016284502 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_223.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284502 SCANS=6794 51.60498 983.390015 52.105751 1379.969971 84.081367 1628.439941 86.097023 13277.30957 86.164299 1319.310059 91.054863 6813.950195 95.049957 2949.159912 96.478554 1477.099976 112.112106 2564.290039 119.049477 12615.549805 123.044289 21862.160156 127.001289 1402.290039 131.749893 1298.800049 132.101898 14745.759766 136.075699 71117.1875 144.01387 8203.530273 144.997696 2088.879883 147.044281 8777.879883 165.054733 60864.359375 168.102737 1351.880005 171.063736 1429.199951 173.977524 1381.5 182.081161 54542.308594 191.440674 1520.800049 200.041916 1381.390015 214.090698 1628.339966 240.231064 3053.899902 268.264282 3444.040039 274.674713 1486.780029 302.772186 1578.050049 315.517609 1498.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016284504 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H25N3O4/c1-3-4-5-9-13(19)17-10-7-6-8-12(16)14(20)18-11(2)15(21)22/h1,11-12H,4-10,16H2,2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=NOQYURGZZZEMGJ-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284504 SCANS=6795 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284506 PEPMASS=661.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_D-methionine_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C37H61N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35(41)39-33(26-27-45-2)36(42)40-34(37(43)44)28-30-29-38-32-24-22-21-23-31(30)32/h21-24,29,33-34,38H,3-20,25-28H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)/t33-,34+/m1/s1 INCHIAUX=KBEJUKVFOIGXIJ-NOCHOARKSA-N PUBMED=AP_223.mzML:scan:3096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284506 SCANS=6796 58.40057 1885.23999 64.003983 1847.790039 68.343933 2091.659912 69.315559 2283.409912 70.478416 1916.72998 71.049889 1750.130005 76.619072 2050.51001 78.012787 1943.689941 89.746094 1988.819946 110.059837 3137.379883 132.94368 2474.780029 144.080872 60287.609375 145.083984 4100.040039 161.107315 8036.959961 204.190201 2180.860107 227.143433 3047.98999 248.425095 2423.790039 335.236237 4788.629883 422.339203 3112.5 440.351257 9760.080078 495.336884 4945.459961 513.347412 19520.119141 603.11499 2317.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016284508 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_223.mzML:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284508 SCANS=6797 56.056271 1607.869995 58.087921 1418.050049 71.086243 2986.51001 72.081528 4668.810059 84.577423 1434.469971 89.060333 4700.259766 98.060303 2118.01001 99.080727 3542.209961 102.055359 3805.280029 113.071167 10381.69043 115.462509 1433.050049 127.086777 6194.919922 130.086136 3816.320068 133.085571 2240.5 135.439819 1462.930054 145.060623 4080.110107 154.133804 2357.050049 155.117905 38854.46875 170.153732 7457.529785 173.092178 5863.810059 177.112732 2211.26001 194.264069 1847.540039 198.123657 71473.796875 198.535263 1484.25 205.126465 1699.599976 227.13913 25815.490234 244.165344 31173.869141 342.23822 31272.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016284511 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_223.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284511 SCANS=6798 56.0504 33827.140625 59.355721 1150.47998 60.576809 1224.47998 60.660622 1184.0 61.008862 1769.630005 61.011509 19198.640625 67.111526 1356.219971 74.024399 3250.620117 74.060669 4480.859863 77.362839 1348.880005 80.817177 1349.619995 84.044937 1874.300049 85.028954 1979.469971 86.097054 4787.160156 87.026978 7790.560059 91.958572 1265.869995 101.697357 1502.189941 102.049057 1971.130005 102.055428 30397.800781 104.053284 160317.609375 118.226768 1376.859985 132.101852 1887.349976 133.03186 176674.65625 140.034805 2512.830078 150.05835 382045.96875 152.072327 1523.880005 152.101425 28697.169922 152.112778 2485.120117 158.044464 5994.040039 168.059143 3512.48999 251.713089 1754.390015 256.049194 3950.379883 307.200714 2020.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284513 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_223.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284513 SCANS=6799 51.60498 983.390015 52.105751 1379.969971 84.081367 1628.439941 86.097023 13277.30957 86.164299 1319.310059 91.054863 6813.950195 95.049957 2949.159912 96.478554 1477.099976 112.112106 2564.290039 119.049477 12615.549805 123.044289 21862.160156 127.001289 1402.290039 131.749893 1298.800049 132.101898 14745.759766 136.075699 71117.1875 144.01387 8203.530273 144.997696 2088.879883 147.044281 8777.879883 165.054733 60864.359375 168.102737 1351.880005 171.063736 1429.199951 173.977524 1381.5 182.081161 54542.308594 191.440674 1520.800049 200.041916 1381.390015 214.090698 1628.339966 240.231064 3053.899902 268.264282 3444.040039 274.674713 1486.780029 302.772186 1578.050049 315.517609 1498.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016284515 PEPMASS=381.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C21H36N2O4/c1-4-5-6-7-8-9-10-11-14-18(24)22-19(16(2)3)20(25)23-15-12-13-17(23)21(26)27/h4,16-17,19H,1,5-15H2,2-3H3,(H,22,24)(H,26,27)/t17-,19-/m0/s1 INCHIAUX=QWGQMSMMCRSWCB-HKUYNNGSSA-N PUBMED=AP_223.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284515 SCANS=6800 55.762169 1174.22998 57.070782 2490.27002 61.555229 1489.339966 67.054817 1773.599976 69.07077 1641.849976 71.086311 2180.47998 72.081581 8997.240234 81.07048 3237.340088 81.768028 1404.530029 84.261971 1437.390015 85.101883 2110.800049 92.546738 3591.330078 93.070374 5815.779785 95.085854 3985.669922 100.075981 1795.900024 103.054688 3210.97998 106.086304 1497.02002 109.101677 2113.76001 117.460403 1723.060059 121.065033 106516.1875 127.111938 3150.810059 138.091309 10279.610352 146.55307 1648.369995 149.095993 6595.450195 149.132965 2317.860107 193.085892 25631.320312 198.185226 19354.470703 210.112411 26455.599609 212.200623 2181.459961 215.211365 14296.5 226.974152 1596.290039 238.216446 16869.029297 255.242508 16355.80957 292.082855 1692.619995 292.22583 6024.97998 308.199036 2144.540039 314.598511 1703.800049 320.25882 12885.55957 336.21698 11130.429688 364.247864 123715.46875 381.346466 6807.209961 381.389557 2086.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016284517 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(18)7-5-6-10-19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=MHMBVOHEXMODBO-WHOFXGATSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284517 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284517 SCANS=6801 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284519 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-leucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H55N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(34)32-23(18-17-20-31-28(29)30)26(35)33-24(27(36)37)21-22(2)3/h22-24H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t23-,24-/m0/s1 INCHIAUX=ITYBWSNEQNDOJJ-ZEQRLZLVSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284519 SCANS=6802 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284521 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=JOWHBSKHXAFPEI-WHOFXGATSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284521 SCANS=6803 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284523 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_223.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284523 SCANS=6804 51.023949 20488.179688 53.0396 33294.300781 53.796101 12690.820312 55.01873 20006.990234 65.039528 25256.669922 66.584038 17204.009766 77.038887 91748.617188 79.054939 18543.300781 79.963913 15529.330078 91.054787 778107.5 93.070473 1934737.125 95.049667 330573.25 102.046837 18321.460938 103.054688 1188703.375 105.045013 100863.578125 105.069633 31983.0 107.049606 51833.589844 118.06517 24827.910156 119.049362 134787.015625 121.065063 27827234.0 131.0858 17120.689453 135.043945 105704.179688 136.075592 38208.980469 146.060165 549466.0 147.04425 105111.09375 147.080032 38082.769531 149.09613 1506605.375 155.476807 20778.810547 163.062775 57247.339844 164.070541 11922514.0 165.054642 685136.875 174.090927 44571.730469 192.101791 997757.0 192.796234 17511.210938 193.085938 3058589.75 208.06041 2062204.25 226.071442 110431.8125 236.09166 19166450.0 254.101685 100722.523438 275.492188 23094.199219 282.105072 31736.900391 282.133575 390238.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016284526 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_223.mzML:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284526 SCANS=6805 51.06451 1222.859985 51.231491 1325.52002 69.070618 3092.120117 87.965179 1428.189941 89.060226 5493.680176 115.042137 1705.98999 116.049606 4450.629883 124.19297 1536.699951 128.049545 4970.459961 133.085876 4330.399902 143.060806 7991.370117 144.044464 187786.0 146.060135 16001.230469 162.054779 8100.640137 171.055466 13380.740234 174.054718 9913.019531 187.036362 1066.910034 187.050171 41804.371094 199.050217 384370.84375 217.061462 11962.110352 240.230377 2475.51001 241.235199 12048.549805 255.086716 3513.0 255.112549 49696.671875 272.137848 6319.549805 298.118378 98698.359375 310.327576 1760.430054 316.129211 4885.02002 322.094391 1866.339966 327.197968 1958.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016284528 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-isoleucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-23(19-18-21-31-28(29)30)26(35)33-25(27(36)37)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t22-,23-,25-/m0/s1 INCHIAUX=FKSKQLXXPNDLPR-LSQMVHIFSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284528 SCANS=6806 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284530 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_223.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284530 SCANS=6807 56.0504 33827.140625 59.355721 1150.47998 60.576809 1224.47998 60.660622 1184.0 61.008862 1769.630005 61.011509 19198.640625 67.111526 1356.219971 74.024399 3250.620117 74.060669 4480.859863 77.362839 1348.880005 80.817177 1349.619995 84.044937 1874.300049 85.028954 1979.469971 86.097054 4787.160156 87.026978 7790.560059 91.958572 1265.869995 101.697357 1502.189941 102.049057 1971.130005 102.055428 30397.800781 104.053284 160317.609375 118.226768 1376.859985 132.101852 1887.349976 133.03186 176674.65625 140.034805 2512.830078 150.05835 382045.96875 152.072327 1523.880005 152.101425 28697.169922 152.112778 2485.120117 158.044464 5994.040039 168.059143 3512.48999 251.713089 1754.390015 256.049194 3950.379883 307.200714 2020.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284532 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_223.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284532 SCANS=6808 51.409611 1410.23999 53.312462 1850.75 53.980282 1762.359985 70.308144 1578.319946 72.090279 1618.819946 77.039261 2981.23999 79.055 8034.529785 87.54792 2095.810059 91.05452 9886.230469 91.343338 1734.01001 93.070511 17606.839844 95.049591 6554.97998 103.054703 109465.84375 107.049492 30968.830078 119.07357 2893.449951 120.081078 2414160.75 121.065369 2076.23999 131.049286 69103.882812 131.059402 4070.280029 135.560776 2079.97998 149.059814 68318.09375 161.50705 1935.089966 164.920319 2273.669922 166.086288 1227492.125 171.163574 1986.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284534 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_223.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284534 SCANS=6809 53.592861 1321.040039 53.83432 1355.01001 60.622082 1078.640015 66.067459 1205.530029 90.41835 1301.380005 92.553787 1605.969971 160.076447 8826.139648 178.143951 1720.619995 188.068237 117030.59375 203.524185 1703.949951 340.799255 1617.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016284536 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_223.mzML:scan:2023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284536 SCANS=6810 80.407097 1520.52002 86.268661 1464.089966 88.012207 1278.089966 88.685623 1290.599976 91.054916 9695.830078 93.070488 24250.060547 95.049667 6330.919922 103.054741 14333.959961 112.076134 9436.589844 121.065048 239674.703125 149.096069 4767.839844 164.070602 2699.810059 193.085846 10856.919922 210.11322 2352.02002 211.775742 1440.390015 229.739792 1465.209961 232.133896 10207.740234 276.12326 4485.069824 296.673431 1589.050049 304.154144 191412.859375 342.712891 1552.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016284538 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284538 SCANS=6811 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284541 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284541 SCANS=6812 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284543 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284543 SCANS=6813 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284545 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284545 SCANS=6814 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284547 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284547 SCANS=6815 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284549 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284549 SCANS=6816 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284551 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284551 SCANS=6817 51.60498 983.390015 52.105751 1379.969971 84.081367 1628.439941 86.097023 13277.30957 86.164299 1319.310059 91.054863 6813.950195 95.049957 2949.159912 96.478554 1477.099976 112.112106 2564.290039 119.049477 12615.549805 123.044289 21862.160156 127.001289 1402.290039 131.749893 1298.800049 132.101898 14745.759766 136.075699 71117.1875 144.01387 8203.530273 144.997696 2088.879883 147.044281 8777.879883 165.054733 60864.359375 168.102737 1351.880005 171.063736 1429.199951 173.977524 1381.5 182.081161 54542.308594 191.440674 1520.800049 200.041916 1381.390015 214.090698 1628.339966 240.231064 3053.899902 268.264282 3444.040039 274.674713 1486.780029 302.772186 1578.050049 315.517609 1498.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016284554 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284554 SCANS=6818 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284556 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284556 SCANS=6819 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284558 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-14(21)7-6-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=GUYRCXGIGXWBIM-SPOOISQMSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284558 SCANS=6820 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284559 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284559 SCANS=6821 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284561 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284561 SCANS=6822 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284563 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12+,15-/m1/s1 INCHIAUX=YXDKJVKTKKYNEP-TYNCELHUSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284563 SCANS=6823 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284565 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_glycine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-2-3-4-5-6-7-8-9-15(22)19-12-16(23)20-13(17(24)25)10-11-14(18)21/h13H,2-12H2,1H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t13-/m0/s1 INCHIAUX=OLGCWFRGFJSLRX-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284565 SCANS=6824 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284567 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284567 SCANS=6825 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284569 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284569 SCANS=6826 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284571 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_223.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284571 SCANS=6827 58.06591 2376.0 58.479542 1192.849976 59.484699 1247.109985 60.05608 1234.680054 70.062317 2667.159912 70.065887 33964.359375 72.081459 9472.400391 74.024483 9035.639648 81.324303 1585.589966 83.446426 1387.130005 83.814697 1420.97998 84.081444 14883.620117 86.432968 1582.469971 88.039948 3902.379883 98.060532 2278.73999 98.096909 29055.679688 100.112579 2225.780029 102.055344 44988.878906 110.09671 10881.849609 114.054893 12479.490234 114.102867 4189.180176 116.070892 56529.25 127.123177 1697.949951 130.065338 2102.350098 130.086365 48413.871094 131.128784 3086.02002 141.102402 3732.169922 142.086273 153866.90625 144.101883 89995.15625 153.101929 7940.080078 156.101715 2300.530029 159.113297 2394.370117 161.128372 4172.149902 187.144028 235209.078125 199.144104 29097.230469 210.12352 3375.590088 213.122971 3014.419922 213.159729 6742.169922 225.102692 3694.939941 242.128616 3554.350098 256.16507 15847.219727 259.159729 5134.129883 268.108215 5198.759766 290.092041 2413.149902 302.139252 5647.100098 302.207092 127974.6875 302.643127 1702.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016284573 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_223.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284573 SCANS=6828 50.147621 1026.73999 51.71452 1202.560059 53.532219 1017.969971 70.065903 61633.460938 86.09713 3170.949951 90.05555 4403.069824 92.553009 1609.530029 112.112167 1419.52002 116.070908 269123.59375 122.027344 2106.330078 125.894798 1362.959961 139.307465 1251.290039 151.983856 1603.160034 204.01796 1808.060059 210.932999 1365.579956 232.027466 2140.439941 233.267487 1353.910034 259.97348 1369.27002 273.18161 1480.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016284575 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamine_glycine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C17H31N3O5/c1-2-3-4-5-6-7-8-9-15(22)20-13(10-11-14(18)21)17(25)19-12-16(23)24/h13H,2-12H2,1H3,(H2,18,21)(H,19,25)(H,20,22)(H,23,24)/t13-/m0/s1 INCHIAUX=FJFPJBSIWSHZMP-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284575 SCANS=6829 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284577 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_glycine_L-arginine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)32-23-26(35)33-24(27(36)37)20-19-22-31-28(29)30/h24H,2-23H2,1H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t24-/m0/s1 INCHIAUX=GJQAQTNNWDMMET-DEOSSOPVSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284577 SCANS=6830 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284579 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_223.mzML:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284579 SCANS=6831 56.056271 1607.869995 58.087921 1418.050049 71.086243 2986.51001 72.081528 4668.810059 84.577423 1434.469971 89.060333 4700.259766 98.060303 2118.01001 99.080727 3542.209961 102.055359 3805.280029 113.071167 10381.69043 115.462509 1433.050049 127.086777 6194.919922 130.086136 3816.320068 133.085571 2240.5 135.439819 1462.930054 145.060623 4080.110107 154.133804 2357.050049 155.117905 38854.46875 170.153732 7457.529785 173.092178 5863.810059 177.112732 2211.26001 194.264069 1847.540039 198.123657 71473.796875 198.535263 1484.25 205.126465 1699.599976 227.13913 25815.490234 244.165344 31173.869141 342.23822 31272.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016284581 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284581 SCANS=6832 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284584 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284584 SCANS=6833 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284586 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)16-11(4)14(19)17-12(15(20)21)9-10(2)3/h1,10-12H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=RYHFYDKXPVWJNR-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284586 SCANS=6834 51.42445 1176.569946 57.154598 1077.97998 61.89246 1206.300049 73.209579 1305.869995 84.960442 1613.72998 121.064934 16266.780273 129.620712 1372.699951 138.091324 1425.579956 142.375473 1513.880005 149.097 1914.630005 161.095734 1644.280029 176.938568 2189.080078 193.086136 2698.51001 194.945709 1612.369995 198.997818 1375.72998 208.132904 3241.889893 210.112198 5208.109863 224.091202 2662.570068 232.927567 3016.199951 250.937485 4273.990234 251.981369 1418.859985 252.122925 18339.949219 256.264771 1739.959961 297.156494 9930.200195 297.29007 2266.280029 309.735931 1407.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016284588 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)20-15(22)9-8-12(18)16(23)19-13(17(24)25)10-11(2)3/h11-13H,4-10,18H2,1-3H3,(H,19,23)(H,24,25)(H,20,21,22)/t12-,13-/m0/s1 INCHIAUX=HZESAVNVORXZKW-STQMWFEESA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284588 SCANS=6835 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284590 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_223.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284590 SCANS=6836 55.055229 10085.950195 57.070782 33568.238281 59.049911 2233.47998 62.681591 1353.410034 74.097122 1802.459961 83.086243 19318.460938 88.11245 2059.090088 95.085953 1679.550049 97.203888 1527.52002 98.984619 16807.279297 101.096558 36078.03125 116.070839 2749.199951 121.469231 1538.959961 125.000031 7053.490234 142.122238 2436.919922 143.010422 17441.429688 144.080765 30310.189453 174.126785 1721.400024 199.072952 99795.3125 201.783417 1786.689941 202.085052 1862.51001 243.099991 2028.97998 250.88588 1765.75 296.29364 2871.780029 299.161072 21305.089844 363.247955 2604.709961 399.152832 3044.530029 399.233887 44859.199219 399.42984 24691.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016284592 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_223.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284592 SCANS=6837 55.055229 10085.950195 57.070782 33568.238281 59.049911 2233.47998 62.681591 1353.410034 74.097122 1802.459961 83.086243 19318.460938 88.11245 2059.090088 95.085953 1679.550049 97.203888 1527.52002 98.984619 16807.279297 101.096558 36078.03125 116.070839 2749.199951 121.469231 1538.959961 125.000031 7053.490234 142.122238 2436.919922 143.010422 17441.429688 144.080765 30310.189453 174.126785 1721.400024 199.072952 99795.3125 201.783417 1786.689941 202.085052 1862.51001 243.099991 2028.97998 250.88588 1765.75 296.29364 2871.780029 299.161072 21305.089844 363.247955 2604.709961 399.152832 3044.530029 399.233887 44859.199219 399.42984 24691.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016284594 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284594 SCANS=6838 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284596 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284596 SCANS=6839 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284598 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H25N3O4/c1-10(2)13(19)17-11(6-3-4-8-16)14(20)18-9-5-7-12(18)15(21)22/h11-12H,1,3-9,16H2,2H3,(H,17,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SWMXEGHXUVDUQN-RYUDHWBXSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284598 SCANS=6840 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284600 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_glycine_L-arginine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C28H55N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(34)32-23-26(35)33-28(30)31-22-19-20-24(29)27(36)37/h24H,2-23,29H2,1H3,(H,32,34)(H,36,37)(H3,30,31,33,35)/t24-/m0/s1 INCHIAUX=BZZCLINOCIMVMQ-DEOSSOPVSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284600 SCANS=6841 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284602 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-leucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=N)N INCHI=InChI=1S/C28H55N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(34)33(28(30)31)20-17-18-23(29)26(35)32-24(27(36)37)21-22(2)3/h22-24H,4-21,29H2,1-3H3,(H3,30,31)(H,32,35)(H,36,37)/t23-,24-/m0/s1 INCHIAUX=NZMNPRWFBZHJJY-ZEQRLZLVSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284602 SCANS=6842 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284605 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_223.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284605 SCANS=6843 51.409611 1410.23999 53.312462 1850.75 53.980282 1762.359985 70.308144 1578.319946 72.090279 1618.819946 77.039261 2981.23999 79.055 8034.529785 87.54792 2095.810059 91.05452 9886.230469 91.343338 1734.01001 93.070511 17606.839844 95.049591 6554.97998 103.054703 109465.84375 107.049492 30968.830078 119.07357 2893.449951 120.081078 2414160.75 121.065369 2076.23999 131.049286 69103.882812 131.059402 4070.280029 135.560776 2079.97998 149.059814 68318.09375 161.50705 1935.089966 164.920319 2273.669922 166.086288 1227492.125 171.163574 1986.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284607 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_223.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284607 SCANS=6844 53.592861 1321.040039 53.83432 1355.01001 60.622082 1078.640015 66.067459 1205.530029 90.41835 1301.380005 92.553787 1605.969971 160.076447 8826.139648 178.143951 1720.619995 188.068237 117030.59375 203.524185 1703.949951 340.799255 1617.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016284609 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_223.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284609 SCANS=6845 57.826569 1290.329956 64.127678 1309.130005 65.573097 1277.48999 66.982002 1217.829956 69.070717 9823.080078 84.044983 2825.530029 86.097054 284245.90625 93.007027 1436.209961 112.039787 1942.040039 112.919693 1493.27002 132.101959 311669.84375 140.034348 10663.660156 141.921036 1610.939941 150.104248 1730.099976 158.044693 17482.619141 158.301025 1559.400024 218.091949 2532.050049 298.927521 1391.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016284611 PEPMASS=281.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_223.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284611 SCANS=6846 55.018639 5389.930176 58.365509 1312.219971 87.044746 20941.310547 90.977463 2535.810059 94.065712 2425.939941 101.023987 1618.699951 101.061546 1407.030029 104.870193 1391.719971 106.065437 3263.379883 111.108727 1322.719971 115.03936 15186.410156 115.075653 12840.740234 118.065514 2844.639893 120.044571 28192.029297 121.064903 2833.77002 122.841621 1698.699951 130.065201 58118.03125 133.049438 2681.340088 143.070358 86911.867188 144.044525 4152.850098 144.080811 27078.189453 146.060654 1846.0 148.075668 131203.34375 154.064896 4717.910156 158.059998 82321.46875 162.091263 98017.359375 172.075546 59344.660156 176.070694 3474.909912 190.086182 123190.34375 191.787476 1453.199951 200.051392 2556.879883 200.070557 81103.453125 218.081085 208300.1875 234.960648 2361.72998 236.128067 7689.930176 240.232132 2363.870117 246.112518 7129.839844 272.778809 1703.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284613 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_223.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284613 SCANS=6847 55.055229 10085.950195 57.070782 33568.238281 59.049911 2233.47998 62.681591 1353.410034 74.097122 1802.459961 83.086243 19318.460938 88.11245 2059.090088 95.085953 1679.550049 97.203888 1527.52002 98.984619 16807.279297 101.096558 36078.03125 116.070839 2749.199951 121.469231 1538.959961 125.000031 7053.490234 142.122238 2436.919922 143.010422 17441.429688 144.080765 30310.189453 174.126785 1721.400024 199.072952 99795.3125 201.783417 1786.689941 202.085052 1862.51001 243.099991 2028.97998 250.88588 1765.75 296.29364 2871.780029 299.161072 21305.089844 363.247955 2604.709961 399.152832 3044.530029 399.233887 44859.199219 399.42984 24691.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016284615 PEPMASS=661.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tryptophan_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C40H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(30-33-31-41-35-27-23-22-26-34(33)35)39(45)43-37(40(46)47)29-32-24-19-18-20-25-32/h9-10,18-20,22-27,31,36-37,41H,2-8,11-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/b10-9-/t36-,37-/m0/s1 INCHIAUX=MRFSDBNAZGIDOW-RVNUAWOOSA-N PUBMED=AP_223.mzML:scan:3096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284615 SCANS=6848 58.40057 1885.23999 64.003983 1847.790039 68.343933 2091.659912 69.315559 2283.409912 70.478416 1916.72998 71.049889 1750.130005 76.619072 2050.51001 78.012787 1943.689941 89.746094 1988.819946 110.059837 3137.379883 132.94368 2474.780029 144.080872 60287.609375 145.083984 4100.040039 161.107315 8036.959961 204.190201 2180.860107 227.143433 3047.98999 248.425095 2423.790039 335.236237 4788.629883 422.339203 3112.5 440.351257 9760.080078 495.336884 4945.459961 513.347412 19520.119141 603.11499 2317.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016284617 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_223.mzML:scan:2998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284617 SCANS=6849 56.992771 1499.550049 63.492371 1265.77002 65.572922 1470.449951 71.086349 38214.699219 81.070557 2675.629883 82.013367 1387.459961 83.096893 1490.680054 93.070396 4024.590088 99.080963 16542.289062 102.615334 1488.23999 103.054428 2943.320068 105.069977 1466.119995 119.04866 1812.459961 121.065063 191723.515625 135.044098 1711.400024 143.073044 2256.719971 144.080887 105086.976562 146.059662 3323.909912 147.117172 3075.399902 149.097015 1927.150024 161.107513 4952.330078 164.070572 209942.53125 174.054886 2163.929932 181.713013 1616.97998 199.143936 3448.590088 219.138702 3810.080078 230.65831 1691.930054 262.143738 273669.03125 276.218048 1540.959961 280.154205 3347.840088 286.06958 1752.050049 290.37674 1595.890015 308.185059 8449.679688 325.152374 6239.350098 325.226898 6792.580078 325.325958 4209.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284619 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_223.mzML:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284619 SCANS=6850 50.457272 1266.969971 62.381069 1342.109985 64.610207 1715.530029 71.086327 38017.371094 82.279503 2004.430054 83.862007 1347.069946 91.054893 9610.839844 91.554382 1594.569946 93.070534 24761.75 93.660843 1529.359985 95.049553 6330.97998 99.080933 9345.639648 103.054741 16386.710938 105.044991 2014.530029 105.684479 1634.800049 116.107407 3501.129883 121.065033 388544.25 138.091415 39170.839844 144.138565 2249.530029 149.096237 19446.390625 165.053772 1869.949951 182.081161 6428.75 193.085953 80538.640625 210.112366 103017.5 236.164368 21363.400391 264.195801 48631.328125 264.22168 1254.339966 280.153778 42293.28125 308.185425 377650.625 END IONS BEGIN IONS TITLE=CCMSLIB00016284621 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_223.mzML:scan:2809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284621 SCANS=6851 53.720341 1172.199951 54.619381 1236.869995 56.664391 1315.51001 71.086411 9278.700195 77.860161 1314.859985 91.054916 5587.660156 93.070534 15978.019531 95.04966 3672.5 99.080742 6273.330078 103.05455 10681.139648 106.634491 1556.930054 121.065063 246241.90625 138.091309 22777.730469 149.096146 12435.769531 165.054626 1990.300049 182.081299 4760.899902 190.882004 1452.939941 193.085999 54550.210938 195.883545 1924.170044 210.112396 61039.160156 236.164246 11372.339844 243.07132 1461.420044 249.127014 1607.48999 264.195679 28618.119141 267.893829 1584.689941 280.154175 19582.480469 308.185394 168534.984375 325.329651 2330.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016284623 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-12(8-9-14(18)21)16(23)20-13(17(24)25)10-11(2)3/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=YMNZDEWRKJEVHE-STQMWFEESA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284623 SCANS=6852 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284625 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12+,15-/m1/s1 INCHIAUX=AUYUMQJCRDMSRU-UKAJUAJCSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284625 SCANS=6853 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284627 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_223.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284627 SCANS=6854 51.60498 983.390015 52.105751 1379.969971 84.081367 1628.439941 86.097023 13277.30957 86.164299 1319.310059 91.054863 6813.950195 95.049957 2949.159912 96.478554 1477.099976 112.112106 2564.290039 119.049477 12615.549805 123.044289 21862.160156 127.001289 1402.290039 131.749893 1298.800049 132.101898 14745.759766 136.075699 71117.1875 144.01387 8203.530273 144.997696 2088.879883 147.044281 8777.879883 165.054733 60864.359375 168.102737 1351.880005 171.063736 1429.199951 173.977524 1381.5 182.081161 54542.308594 191.440674 1520.800049 200.041916 1381.390015 214.090698 1628.339966 240.231064 3053.899902 268.264282 3444.040039 274.674713 1486.780029 302.772186 1578.050049 315.517609 1498.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016284630 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_223.mzML:scan:2998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284630 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284630 SCANS=6855 56.992771 1499.550049 63.492371 1265.77002 65.572922 1470.449951 71.086349 38214.699219 81.070557 2675.629883 82.013367 1387.459961 83.096893 1490.680054 93.070396 4024.590088 99.080963 16542.289062 102.615334 1488.23999 103.054428 2943.320068 105.069977 1466.119995 119.04866 1812.459961 121.065063 191723.515625 135.044098 1711.400024 143.073044 2256.719971 144.080887 105086.976562 146.059662 3323.909912 147.117172 3075.399902 149.097015 1927.150024 161.107513 4952.330078 164.070572 209942.53125 174.054886 2163.929932 181.713013 1616.97998 199.143936 3448.590088 219.138702 3810.080078 230.65831 1691.930054 262.143738 273669.03125 276.218048 1540.959961 280.154205 3347.840088 286.06958 1752.050049 290.37674 1595.890015 308.185059 8449.679688 325.152374 6239.350098 325.226898 6792.580078 325.325958 4209.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284632 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_223.mzML:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284632 SCANS=6856 50.457272 1266.969971 62.381069 1342.109985 64.610207 1715.530029 71.086327 38017.371094 82.279503 2004.430054 83.862007 1347.069946 91.054893 9610.839844 91.554382 1594.569946 93.070534 24761.75 93.660843 1529.359985 95.049553 6330.97998 99.080933 9345.639648 103.054741 16386.710938 105.044991 2014.530029 105.684479 1634.800049 116.107407 3501.129883 121.065033 388544.25 138.091415 39170.839844 144.138565 2249.530029 149.096237 19446.390625 165.053772 1869.949951 182.081161 6428.75 193.085953 80538.640625 210.112366 103017.5 236.164368 21363.400391 264.195801 48631.328125 264.22168 1254.339966 280.153778 42293.28125 308.185425 377650.625 END IONS BEGIN IONS TITLE=CCMSLIB00016284634 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_223.mzML:scan:2809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284634 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284634 SCANS=6857 53.720341 1172.199951 54.619381 1236.869995 56.664391 1315.51001 71.086411 9278.700195 77.860161 1314.859985 91.054916 5587.660156 93.070534 15978.019531 95.04966 3672.5 99.080742 6273.330078 103.05455 10681.139648 106.634491 1556.930054 121.065063 246241.90625 138.091309 22777.730469 149.096146 12435.769531 165.054626 1990.300049 182.081299 4760.899902 190.882004 1452.939941 193.085999 54550.210938 195.883545 1924.170044 210.112396 61039.160156 236.164246 11372.339844 243.07132 1461.420044 249.127014 1607.48999 264.195679 28618.119141 267.893829 1584.689941 280.154175 19582.480469 308.185394 168534.984375 325.329651 2330.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016284636 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-isoleucine_L-arginine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)32-25(22(3)5-2)26(35)33-28(30)31-21-18-19-23(29)27(36)37/h22-23,25H,4-21,29H2,1-3H3,(H,32,34)(H,36,37)(H3,30,31,33,35)/t22-,23-,25-/m0/s1 INCHIAUX=KNHXIIYGMRFUED-LSQMVHIFSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284636 SCANS=6858 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284638 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RPOUVTNYHXCBFC-TYNCELHUSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284638 SCANS=6859 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284640 PEPMASS=531.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-methionine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H54N2O5S/c1-5-6-7-14-17-23(31)18-15-12-10-8-9-11-13-16-19-25(32)29-24(20-21-36-4)27(33)30-26(22(2)3)28(34)35/h22-24,26,31H,5-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/t23?,24-,26-/m0/s1 INCHIAUX=UOUVBBGIJFLAGN-VNNQTNQMSA-N PUBMED=AP_223.mzML:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284640 SCANS=6860 67.732788 1914.910034 72.081673 1941.219971 76.145416 1712.619995 79.944412 1588.599976 80.85788 1684.560059 92.54673 3340.48999 92.730141 1711.25 93.070442 2010.109985 95.086288 1871.26001 98.060661 7135.759766 115.087021 15549.959961 119.373703 1807.849976 144.102493 2297.699951 157.101532 3071.449951 161.127686 2105.379883 169.100677 2920.429932 175.774323 1961.569946 197.130386 5983.600098 199.149109 2598.879883 209.132721 3427.610107 221.783401 1786.51001 225.162827 2701.439941 227.14299 3949.97998 234.894257 1826.459961 284.375488 3006.27002 317.227203 4989.310059 335.237183 11216.169922 353.247253 4887.259766 441.345947 15887.490234 449.317566 9373.549805 467.325409 15359.110352 485.336823 12862.05957 END IONS BEGIN IONS TITLE=CCMSLIB00016284642 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_223.mzML:scan:3549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284642 SCANS=6861 53.433231 1902.089966 55.05508 3079.590088 68.447144 2077.620117 69.07074 4640.02002 72.045143 7981.649902 74.097168 14846.889648 81.070587 3806.399902 83.680496 2167.540039 88.11261 4581.720215 95.086189 3060.560059 96.022423 2164.959961 100.076103 29676.880859 109.101578 2968.189941 120.063278 1892.199951 142.122726 7934.25 156.138184 7840.910156 166.05481 2018.640015 170.15416 4645.609863 184.170563 5331.790039 212.077118 1936.869995 242.247253 2872.790039 308.294098 2422.169922 313.759155 2358.560059 336.325836 176568.40625 350.342041 11139.490234 414.653534 2445.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016284644 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284644 SCANS=6862 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284646 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284646 SCANS=6863 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284648 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284648 SCANS=6864 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284650 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284650 SCANS=6865 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284652 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284652 SCANS=6866 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284654 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284654 SCANS=6867 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284656 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_223.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284656 SCANS=6868 50.147621 1026.73999 51.71452 1202.560059 53.532219 1017.969971 70.065903 61633.460938 86.09713 3170.949951 90.05555 4403.069824 92.553009 1609.530029 112.112167 1419.52002 116.070908 269123.59375 122.027344 2106.330078 125.894798 1362.959961 139.307465 1251.290039 151.983856 1603.160034 204.01796 1808.060059 210.932999 1365.579956 232.027466 2140.439941 233.267487 1353.910034 259.97348 1369.27002 273.18161 1480.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016284658 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284658 SCANS=6869 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284660 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284660 SCANS=6870 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284663 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284663 SCANS=6871 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284665 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284665 SCANS=6872 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284667 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_223.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284667 SCANS=6873 51.09433 1215.27002 66.854736 1384.780029 80.082932 1492.52002 82.857147 1577.800049 84.081337 7955.879883 86.097 9318.269531 91.054817 19067.650391 92.547432 1622.900024 95.049477 6883.669922 107.04969 2971.370117 118.065102 1683.189941 119.040863 2034.27002 119.049362 41752.160156 121.064774 2956.5 123.044273 61482.121094 136.075714 224672.421875 147.043976 37775.101562 147.112762 3036.780029 158.026062 1945.449951 160.075653 2264.959961 165.054626 197970.640625 172.075439 4956.950195 182.081161 192841.203125 188.036469 3423.600098 189.101639 2389.310059 200.070648 3133.060059 204.032425 4254.890137 232.02655 2012.439941 247.044525 2371.189941 255.115707 1955.73999 289.120697 6000.799805 292.21817 1918.400024 317.115814 23620.25 326.651428 1822.959961 346.177277 6103.950195 349.975891 1889.949951 363.20224 7082.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016284669 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:2155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284669 SCANS=6874 64.111938 1226.319946 80.886772 1327.73999 84.689148 1353.23999 90.757881 1288.099976 92.553848 2774.179932 103.806458 1490.459961 112.666924 1433.689941 115.054108 7182.649902 117.057899 3316.850098 118.065964 1889.359985 122.154922 1344.880005 130.065033 2237.919922 131.048309 1692.959961 131.073364 1761.339966 132.080551 13471.820312 133.064636 3009.159912 148.075638 6142.450195 154.936371 1451.27002 158.059402 2252.459961 159.0681 13211.490234 160.075623 138954.3125 175.08638 9899.040039 185.071075 4831.75 188.106903 17000.839844 202.074051 5272.680176 203.081421 92113.140625 208.475708 1626.180054 231.112427 18149.730469 232.073578 2666.060059 232.09668 53645.539062 275.102997 16124.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016284671 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284671 SCANS=6875 53.915482 1227.98999 62.95377 1335.680054 72.051193 1412.22998 74.289368 1359.199951 77.907852 1404.910034 86.207451 1308.800049 95.522324 1322.459961 132.080887 6115.859863 148.075653 4378.040039 158.059631 2502.699951 159.068069 6677.040039 160.075653 90052.429688 175.086594 4810.080078 177.193268 1502.040039 185.069901 1894.319946 188.106781 10533.700195 202.073944 4202.830078 203.081467 81067.820312 204.065689 2230.48999 208.90596 1622.01001 231.112534 16265.889648 232.09668 43354.300781 275.102509 39119.691406 293.157562 2129.899902 338.267426 2893.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016284673 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-12(17(24)25)6-7-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CPWICNQKRQJXCG-SPOOISQMSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284673 SCANS=6876 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284675 PEPMASS=334.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C15H25N3O4/c1-4-7-12(19)18-13(10(2)3)14(20)17-11(15(21)22)8-5-6-9-16/h10-11,13H,5-6,8-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=AJAIRMMGDGPNCP-AAEUAGOBSA-N PUBMED=AP_223.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284675 SCANS=6877 55.60215 1191.819946 65.4645 1182.589966 72.081444 1525.569946 85.722107 1341.969971 89.880814 1494.410034 92.547508 1877.72998 100.076218 58160.070312 101.060493 8304.790039 107.28054 1610.530029 112.112411 1764.76001 118.086662 20146.960938 119.089813 1368.420044 130.065079 8419.379883 144.080719 14909.570312 145.064743 8544.5 149.649017 1593.369995 154.096542 1488.51001 159.067993 2269.550049 160.075684 7029.209961 162.091202 8923.650391 172.075714 81778.492188 174.091339 3976.699951 187.062607 2625.429932 188.068604 6943.149902 189.074142 1822.599976 189.10231 14597.299805 190.086197 3232.419922 200.070618 75360.523438 206.348663 1553.790039 217.097488 11607.400391 243.500183 1868.650024 260.094696 2059.879883 299.137817 2177.23999 317.149353 49902.078125 334.176483 32248.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016284677 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_223.mzML:scan:2998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284677 SCANS=6878 56.992771 1499.550049 63.492371 1265.77002 65.572922 1470.449951 71.086349 38214.699219 81.070557 2675.629883 82.013367 1387.459961 83.096893 1490.680054 93.070396 4024.590088 99.080963 16542.289062 102.615334 1488.23999 103.054428 2943.320068 105.069977 1466.119995 119.04866 1812.459961 121.065063 191723.515625 135.044098 1711.400024 143.073044 2256.719971 144.080887 105086.976562 146.059662 3323.909912 147.117172 3075.399902 149.097015 1927.150024 161.107513 4952.330078 164.070572 209942.53125 174.054886 2163.929932 181.713013 1616.97998 199.143936 3448.590088 219.138702 3810.080078 230.65831 1691.930054 262.143738 273669.03125 276.218048 1540.959961 280.154205 3347.840088 286.06958 1752.050049 290.37674 1595.890015 308.185059 8449.679688 325.152374 6239.350098 325.226898 6792.580078 325.325958 4209.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284679 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_223.mzML:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284679 SCANS=6879 50.457272 1266.969971 62.381069 1342.109985 64.610207 1715.530029 71.086327 38017.371094 82.279503 2004.430054 83.862007 1347.069946 91.054893 9610.839844 91.554382 1594.569946 93.070534 24761.75 93.660843 1529.359985 95.049553 6330.97998 99.080933 9345.639648 103.054741 16386.710938 105.044991 2014.530029 105.684479 1634.800049 116.107407 3501.129883 121.065033 388544.25 138.091415 39170.839844 144.138565 2249.530029 149.096237 19446.390625 165.053772 1869.949951 182.081161 6428.75 193.085953 80538.640625 210.112366 103017.5 236.164368 21363.400391 264.195801 48631.328125 264.22168 1254.339966 280.153778 42293.28125 308.185425 377650.625 END IONS BEGIN IONS TITLE=CCMSLIB00016284682 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_223.mzML:scan:2809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284682 SCANS=6880 53.720341 1172.199951 54.619381 1236.869995 56.664391 1315.51001 71.086411 9278.700195 77.860161 1314.859985 91.054916 5587.660156 93.070534 15978.019531 95.04966 3672.5 99.080742 6273.330078 103.05455 10681.139648 106.634491 1556.930054 121.065063 246241.90625 138.091309 22777.730469 149.096146 12435.769531 165.054626 1990.300049 182.081299 4760.899902 190.882004 1452.939941 193.085999 54550.210938 195.883545 1924.170044 210.112396 61039.160156 236.164246 11372.339844 243.07132 1461.420044 249.127014 1607.48999 264.195679 28618.119141 267.893829 1584.689941 280.154175 19582.480469 308.185394 168534.984375 325.329651 2330.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016284684 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284684 SCANS=6881 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284685 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284685 SCANS=6882 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284687 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_D-isoleucine_L-arginine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H55N5O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-24(34)33-25(22(3)5-2)26(35)32-23(27(36)37)19-18-21-31-28(29)30/h22-23,25H,4-21H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)(H4,29,30,31)/t22-,23+,25-/m1/s1 INCHIAUX=AFPVFGIGERZQTG-GIFXNVAJSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284687 SCANS=6883 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284690 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_223.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284690 SCANS=6884 55.055031 1571.949951 55.641159 995.330017 57.522209 1021.5 59.925819 1064.060059 62.567421 1070.560059 62.5998 1089.670044 63.92807 1203.5 70.063019 1524.98999 70.065964 15280.669922 72.081413 4147.22998 74.024406 7035.609863 84.081459 4147.160156 84.339172 1285.319946 87.613358 1160.209961 96.822037 1479.219971 98.060654 4573.930176 98.096939 7068.040039 100.112251 2236.540039 102.055313 11469.660156 108.080963 1344.660034 108.469727 1366.959961 110.089729 2548.52002 110.096817 32959.050781 113.592331 1195.630005 114.055367 6569.649902 116.070938 31662.449219 128.070679 4612.990234 130.086258 3141.98999 142.086319 42244.480469 144.10199 53035.921875 146.045364 2948.050049 153.102325 23599.880859 154.086105 6926.009766 170.153549 3112.72998 174.076218 2430.909912 179.081131 9591.950195 181.133316 4907.220215 182.117432 15234.400391 197.092133 2071.909912 199.144348 9409.05957 202.106461 1957.810059 225.123352 35103.96875 240.23201 2031.920044 271.165131 78268.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016284692 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_223.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284692 SCANS=6885 50.68486 1066.140015 53.49474 979.849976 57.070751 1872.400024 61.879379 1089.48999 70.065773 4108.109863 72.08149 4019.090088 74.0243 1541.650024 80.783279 1146.449951 84.536903 1252.560059 86.097 1996.780029 98.096581 2067.0 98.664787 1255.430054 102.055267 4280.779785 110.096848 10710.839844 116.071213 7735.839844 127.889748 1357.48999 128.070831 1853.98999 128.107132 10023.80957 142.086243 11048.5 144.102066 13748.089844 145.133636 16312.070312 153.102371 6804.759766 170.154037 3424.040039 179.08078 3498.629883 182.117523 5565.959961 198.184921 2585.560059 199.143875 2370.189941 203.400726 1283.630005 215.21167 2261.98999 225.123672 11800.259766 240.231644 1743.579956 271.165558 20830.289062 271.236908 6521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016284694 PEPMASS=526.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-leucine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H55N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(34)33-28(30)31-20-17-18-23(29)26(35)32-24(27(36)37)21-22(2)3/h22-24H,4-21,29H2,1-3H3,(H,32,35)(H,36,37)(H3,30,31,33,34)/t23-,24-/m0/s1 INCHIAUX=SFUKNVZZWLHXOU-ZEQRLZLVSA-N PUBMED=AP_223.mzML:scan:3144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284694 SCANS=6886 55.055168 2223.330078 55.235909 1790.089966 57.07077 5464.350098 66.686531 1672.920044 68.952103 1712.310059 71.086388 8827.040039 72.045158 7385.299805 72.081497 4230.339844 73.065514 1934.22998 73.570297 1677.540039 73.657249 1856.280029 74.097198 55343.789062 78.783951 1793.170044 81.070511 3110.47998 84.690498 1837.030029 85.102058 3750.649902 86.097031 2328.659912 87.044746 10983.280273 88.113098 9973.379883 89.060341 314966.125 91.075623 1921.939941 93.070427 6001.970215 95.086212 9756.290039 100.076332 23433.0 102.055313 3924.919922 105.070396 6616.529785 107.070663 24962.560547 107.086143 4798.069824 109.101402 6548.330078 109.507759 2097.439941 119.085777 7959.140137 121.064781 2909.879883 121.101486 7021.370117 128.107269 4519.040039 130.086349 23460.310547 131.070541 5604.77002 131.085938 7128.060059 133.086029 357885.78125 135.116974 3075.709961 137.096359 2503.100098 142.122528 4009.120117 143.085617 7476.890137 145.101288 7705.890137 147.117126 3918.620117 151.096268 4128.459961 155.085144 4223.959961 155.118057 4457.569824 156.138336 46118.730469 157.101074 11481.339844 159.116562 7130.160156 163.112122 4893.100098 169.101166 6200.189941 170.153336 13800.19043 171.116928 2625.889893 173.132523 2858.290039 175.111954 4715.830078 175.147812 2828.300049 177.112137 105714.71875 183.11673 4273.080078 185.131622 3010.090088 195.121567 6992.839844 197.13324 11115.780273 198.123428 11675.5 199.148087 8875.110352 209.133118 4675.27002 211.147461 5854.810059 215.1436 3369.25 217.159027 2823.830078 221.137955 12066.740234 223.147598 2332.570068 225.127457 2433.409912 225.163513 5205.700195 227.142685 8854.530273 229.159164 2855.800049 239.148209 20356.060547 239.177856 3122.98999 241.159149 3498.610107 243.137329 3581.120117 244.166199 3685.47998 248.200607 3981.540039 253.160049 3120.909912 262.217682 2278.870117 275.178955 3446.110107 283.175323 26580.560547 288.232178 2463.439941 290.202728 2317.75 290.247101 6198.490234 293.226318 4890.200195 300.231812 7911.910156 307.239563 2487.909912 314.246307 2140.090088 317.225372 8142.450195 327.201111 147798.421875 335.237152 32166.789062 353.248291 13862.519531 408.326447 29562.470703 422.340271 3725.340088 426.336334 73086.15625 434.337799 11835.639648 440.351471 7257.77002 444.345306 2927.100098 526.391296 10474.94043 526.48999 4601.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016284696 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_223.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284696 SCANS=6887 50.147621 1026.73999 51.71452 1202.560059 53.532219 1017.969971 70.065903 61633.460938 86.09713 3170.949951 90.05555 4403.069824 92.553009 1609.530029 112.112167 1419.52002 116.070908 269123.59375 122.027344 2106.330078 125.894798 1362.959961 139.307465 1251.290039 151.983856 1603.160034 204.01796 1808.060059 210.932999 1365.579956 232.027466 2140.439941 233.267487 1353.910034 259.97348 1369.27002 273.18161 1480.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016284698 PEPMASS=465.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-aspartic acid_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C25H40N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(25(32)33)19-23(29)26-20(2)24(30)31/h7-8,10-11,13-14,20-21H,3-6,9,12,15-19H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/b8-7-,11-10-,14-13-/t20-,21-/m0/s1 INCHIAUX=GNIBGYXRPDXDEO-MMBJSISLSA-N PUBMED=AP_223.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284698 SCANS=6888 54.021679 1458.319946 63.775028 1541.459961 69.070671 1414.390015 72.04512 1906.47998 79.14576 1531.910034 95.331253 1719.069946 95.671768 1611.680054 97.065193 7993.080078 114.092072 6262.689941 139.179977 1911.359985 142.76445 2339.570068 184.169586 143132.765625 219.067383 1833.829956 227.474594 1742.02002 386.828613 1750.449951 388.390594 1994.109985 456.520935 1757.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016284701 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_glycine_L-asparagine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCC(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-2-3-4-5-6-7-8-9-10-14(21)19-12-16(23)20-15(22)11-13(18)17(24)25/h13H,2-12,18H2,1H3,(H,19,21)(H,24,25)(H,20,22,23)/t13-/m0/s1 INCHIAUX=RMCNXEZEQFBKLN-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284701 SCANS=6889 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284703 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamine_glycine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C17H31N3O5/c1-2-3-4-5-6-7-8-9-14(21)20-15(22)11-10-13(18)17(25)19-12-16(23)24/h13H,2-12,18H2,1H3,(H,19,25)(H,23,24)(H,20,21,22)/t13-/m0/s1 INCHIAUX=MDFCCAYGZNAVJZ-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284703 SCANS=6890 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284705 PEPMASS=281.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_223.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284705 SCANS=6891 55.018639 5389.930176 58.365509 1312.219971 87.044746 20941.310547 90.977463 2535.810059 94.065712 2425.939941 101.023987 1618.699951 101.061546 1407.030029 104.870193 1391.719971 106.065437 3263.379883 111.108727 1322.719971 115.03936 15186.410156 115.075653 12840.740234 118.065514 2844.639893 120.044571 28192.029297 121.064903 2833.77002 122.841621 1698.699951 130.065201 58118.03125 133.049438 2681.340088 143.070358 86911.867188 144.044525 4152.850098 144.080811 27078.189453 146.060654 1846.0 148.075668 131203.34375 154.064896 4717.910156 158.059998 82321.46875 162.091263 98017.359375 172.075546 59344.660156 176.070694 3474.909912 190.086182 123190.34375 191.787476 1453.199951 200.051392 2556.879883 200.070557 81103.453125 218.081085 208300.1875 234.960648 2361.72998 236.128067 7689.930176 240.232132 2363.870117 246.112518 7129.839844 272.778809 1703.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016284707 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_glycine_L-glutamine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCC(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-2-3-4-5-6-7-8-9-14(21)19-12-16(23)20-15(22)11-10-13(18)17(24)25/h13H,2-12,18H2,1H3,(H,19,21)(H,24,25)(H,20,22,23)/t13-/m0/s1 INCHIAUX=IAIDBFIYEXOKSE-ZDUSSCGKSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284707 SCANS=6892 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284709 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-13(21)9-8-12(18)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-,11?,12-,14-/m0/s1 INCHIAUX=ALKVKDSZTGSIJA-XVXXKJFYSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284709 SCANS=6893 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284711 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 47; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(20-15(22)8-7-12(3)21)16(23)19-9-5-4-6-13(18)17(24)25/h11,13-14H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=ZKIZPIBHYJZJCL-KBPBESRZSA-N PUBMED=AP_223.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284711 SCANS=6894 64.213371 1139.900024 69.034241 6710.810059 81.346779 1356.98999 90.227966 1285.390015 94.175583 1307.25 95.033386 1321.680054 97.04528 1298.920044 113.071373 5628.859863 135.153564 1505.369995 140.106857 7880.310059 153.166718 1480.109985 155.117844 16934.830078 180.112869 5309.319824 195.616989 1584.22998 207.481613 1456.819946 222.160202 5132.160156 227.139023 8681.839844 240.171921 1544.52002 262.642761 1568.949951 266.149933 11477.580078 273.49353 1917.920044 312.191132 14910.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016284713 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_223.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284713 SCANS=6895 51.023949 20488.179688 53.0396 33294.300781 53.796101 12690.820312 55.01873 20006.990234 65.039528 25256.669922 66.584038 17204.009766 77.038887 91748.617188 79.054939 18543.300781 79.963913 15529.330078 91.054787 778107.5 93.070473 1934737.125 95.049667 330573.25 102.046837 18321.460938 103.054688 1188703.375 105.045013 100863.578125 105.069633 31983.0 107.049606 51833.589844 118.06517 24827.910156 119.049362 134787.015625 121.065063 27827234.0 131.0858 17120.689453 135.043945 105704.179688 136.075592 38208.980469 146.060165 549466.0 147.04425 105111.09375 147.080032 38082.769531 149.09613 1506605.375 155.476807 20778.810547 163.062775 57247.339844 164.070541 11922514.0 165.054642 685136.875 174.090927 44571.730469 192.101791 997757.0 192.796234 17511.210938 193.085938 3058589.75 208.06041 2062204.25 226.071442 110431.8125 236.09166 19166450.0 254.101685 100722.523438 275.492188 23094.199219 282.105072 31736.900391 282.133575 390238.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016284715 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_223.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284715 SCANS=6896 56.0504 33827.140625 59.355721 1150.47998 60.576809 1224.47998 60.660622 1184.0 61.008862 1769.630005 61.011509 19198.640625 67.111526 1356.219971 74.024399 3250.620117 74.060669 4480.859863 77.362839 1348.880005 80.817177 1349.619995 84.044937 1874.300049 85.028954 1979.469971 86.097054 4787.160156 87.026978 7790.560059 91.958572 1265.869995 101.697357 1502.189941 102.049057 1971.130005 102.055428 30397.800781 104.053284 160317.609375 118.226768 1376.859985 132.101852 1887.349976 133.03186 176674.65625 140.034805 2512.830078 150.05835 382045.96875 152.072327 1523.880005 152.101425 28697.169922 152.112778 2485.120117 158.044464 5994.040039 168.059143 3512.48999 251.713089 1754.390015 256.049194 3950.379883 307.200714 2020.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016284717 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_223.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284717 SCANS=6897 57.826569 1290.329956 64.127678 1309.130005 65.573097 1277.48999 66.982002 1217.829956 69.070717 9823.080078 84.044983 2825.530029 86.097054 284245.90625 93.007027 1436.209961 112.039787 1942.040039 112.919693 1493.27002 132.101959 311669.84375 140.034348 10663.660156 141.921036 1610.939941 150.104248 1730.099976 158.044693 17482.619141 158.301025 1559.400024 218.091949 2532.050049 298.927521 1391.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016284719 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_227.mzML:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284719 SCANS=6898 58.066071 35712.941406 72.081589 11172.879883 77.039307 2072.469971 80.365356 1570.079956 83.061111 5084.430176 84.081459 25454.210938 85.076576 2508.449951 86.097092 314473.0 91.054817 54084.300781 91.060654 2792.550049 93.070541 2340.0 95.049721 27385.800781 97.452682 1633.459961 103.054657 5169.009766 107.049698 5402.370117 109.064827 2128.639893 111.092087 19096.789062 112.11245 2108.409912 113.107803 2347.879883 116.96637 4056.330078 118.065178 3455.139893 119.049454 124329.726562 121.065102 6394.839844 123.044312 186156.71875 125.107758 5425.680176 126.102791 2123.679932 127.122902 2323.550049 136.07579 572190.5 138.066086 2189.120117 139.123047 1938.819946 140.106949 4805.910156 141.998154 2612.699951 144.065796 7844.25 147.044083 82821.65625 156.026474 1996.959961 165.054688 437331.125 167.105591 11126.889648 168.113205 32655.599609 170.128601 3437.5 172.008377 70390.976562 173.987579 2462.199951 182.081268 315446.75 182.165237 230994.21875 186.996124 2199.030029 200.003372 66324.90625 210.160095 1045839.75 223.017319 2191.929932 237.123215 26004.599609 255.047195 3516.280029 255.132889 10281.209961 255.217834 435270.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016284722 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-asparagine_glycine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)27-22(29)18-20(25)24(32)26-19-23(30)31/h20H,2-19,25H2,1H3,(H,26,32)(H,30,31)(H,27,28,29)/t20-/m0/s1 INCHIAUX=HZLGSSQODURDSS-FQEVSTJZSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284722 SCANS=6899 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016284724 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)20-13(7-3-5-9-18)16(23)21-14(17(24)25)8-4-6-10-19/h12-14H,3-11,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=FJEMJNNLOCCPCM-KBPBESRZSA-N PUBMED=AP_227.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284724 SCANS=6900 54.149311 1538.959961 56.013962 4540.299805 58.066029 59059.480469 67.632294 1671.130005 69.07061 14162.509766 74.024391 12853.700195 83.145554 1899.569946 84.04483 5200.779785 84.076599 3741.870117 84.081398 53170.191406 86.060379 2187.25 86.097054 115206.710938 88.039726 2045.560059 102.055397 75398.6875 103.123703 3395.389893 112.076134 11504.400391 114.128052 9045.889648 116.070297 2221.01001 129.102356 1954970.125 130.086365 61134.929688 130.095657 4077.810059 147.113022 3879.439941 158.117554 804863.1875 174.1604 7020.049805 185.128479 10113.129883 186.099136 1744.099976 186.112427 127502.023438 231.170197 249299.78125 231.603195 1931.959961 247.171677 1799.030029 256.28421 2025.930054 257.148743 2203.889893 314.206421 2556.639893 359.265228 82075.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016284726 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284726 SCANS=6901 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284728 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284728 SCANS=6902 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284730 PEPMASS=231.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H18N2O4/c1-6(2)4-8(13)11-5-9(14)12-7(3)10(15)16/h6-7H,4-5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=WYCZMARELJDWBF-ZETCQYMHSA-N PUBMED=AP_227.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284730 SCANS=6903 57.186409 1165.339966 58.06604 16465.609375 59.443989 1230.599976 61.93298 1167.310059 65.741661 1525.800049 70.065948 283956.375 72.081573 2909.850098 83.061081 11031.030273 84.081383 10869.910156 85.076859 2779.570068 86.06076 4714.680176 86.097099 141871.75 88.040024 6699.339844 101.071564 3296.23999 103.123428 46239.878906 111.092407 4016.889893 112.112549 9635.639648 113.071182 2203.879883 116.070969 1164516.625 125.070641 4129.259766 129.066116 20409.210938 129.102402 45893.179688 129.138809 9906.030273 132.102066 1942.23999 133.145844 1481.290039 140.118225 11951.370117 141.000809 3881.22998 156.149582 10712.709961 157.13327 5083.509766 158.026932 5128.319824 158.128784 12205.389648 168.113129 179206.390625 171.076431 5764.560059 185.092102 6877.02002 186.123764 74662.773438 196.060623 18150.029297 213.086761 2810.72998 213.17099 105042.570312 213.205963 6484.959961 214.070847 1879.77002 214.089737 2982.149902 231.098129 11762.730469 231.134476 2019.930054 231.160507 1852.75 231.182007 25641.619141 231.21756 4228.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016284732 PEPMASS=679.634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_227.mzML:scan:3570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284732 SCANS=6904 54.957901 1952.430054 56.091702 1878.0 59.822369 1701.23999 72.045021 8119.669922 74.097214 12417.519531 79.791672 2224.939941 99.903954 1876.560059 100.076088 27150.419922 135.236542 1909.849976 142.122803 8088.47998 146.403244 2210.939941 147.118256 2359.129883 156.138474 6544.419922 170.153381 3198.790039 184.169952 2682.780029 205.091614 2197.330078 242.247467 2684.919922 256.205688 2269.52002 336.325592 155723.84375 350.341583 8091.97998 662.75116 2324.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016284734 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284734 SCANS=6905 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284736 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284736 SCANS=6906 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284739 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_227.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284739 SCANS=6907 51.0448 1185.800049 58.066059 12156.519531 69.070686 4953.649902 75.609413 1293.930054 83.061272 1871.0 84.045067 4439.379883 84.081444 5313.879883 85.668198 1789.560059 86.097076 400044.5 87.100311 13632.709961 88.103752 3351.25 106.049072 2086.370117 109.07666 1497.969971 112.03994 3710.919922 123.092201 1629.660034 127.086617 4560.629883 129.102097 6032.990234 130.742737 1644.619995 132.102051 292593.375 138.102493 6426.640137 140.034195 14016.330078 140.081528 4160.0 152.118057 4414.839844 154.09729 6976.439941 155.081207 5505.580078 158.044708 23803.449219 166.097855 14202.179688 166.133911 33082.429688 167.105576 10633.349609 167.137512 3012.590088 168.10463 1430.319946 168.14032 2748.699951 194.128983 24675.939453 194.867401 1688.790039 195.132736 2636.590088 196.133362 3237.909912 203.738876 1486.099976 215.140015 3101.889893 216.132217 24490.490234 218.150269 8039.370117 242.132095 1830.98999 243.134995 20867.099609 244.127335 247163.03125 289.186035 106972.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016284741 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284741 SCANS=6908 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284743 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284743 SCANS=6909 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284745 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_227.mzML:scan:2958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284745 SCANS=6910 54.520691 1240.349976 60.430901 1249.869995 60.54958 1209.25 69.034187 1655.119995 89.039261 1955.530029 95.06089 6680.259766 95.620461 1388.439941 96.063911 2428.47998 97.941704 1384.300049 98.060562 2411.48999 99.044472 7971.879883 112.08725 5633.290039 116.049797 2719.110107 116.070831 6259.450195 117.935921 1413.849976 118.065666 3371.080078 127.315887 1567.02002 130.104446 1431.560059 134.060135 2241.449951 144.044434 45386.070312 162.055023 7490.850098 188.034195 192756.96875 216.065491 146152.53125 229.0616 1625.089966 234.075851 33617.199219 258.112213 9128.370117 268.428741 1805.599976 296.232025 2067.280029 343.722717 1704.630005 349.242279 7148.220215 349.31012 11855.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016284747 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=ZLFGPDUQVVLHRX-WCABBAIRSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284747 SCANS=6911 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284749 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=ZLFGPDUQVVLHRX-WCABBAIRSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284749 SCANS=6912 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016284751 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H20N2O6/c1-6(15)4-5-9(17)13-7(2)11(18)14-10(8(3)16)12(19)20/h7-8,10,16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8+,10-/m0/s1 INCHIAUX=KKSDURSKFBOEKY-XKSSXDPKSA-N PUBMED=AP_227.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284751 SCANS=6913 51.0448 1185.800049 58.066059 12156.519531 69.070686 4953.649902 75.609413 1293.930054 83.061272 1871.0 84.045067 4439.379883 84.081444 5313.879883 85.668198 1789.560059 86.097076 400044.5 87.100311 13632.709961 88.103752 3351.25 106.049072 2086.370117 109.07666 1497.969971 112.03994 3710.919922 123.092201 1629.660034 127.086617 4560.629883 129.102097 6032.990234 130.742737 1644.619995 132.102051 292593.375 138.102493 6426.640137 140.034195 14016.330078 140.081528 4160.0 152.118057 4414.839844 154.09729 6976.439941 155.081207 5505.580078 158.044708 23803.449219 166.097855 14202.179688 166.133911 33082.429688 167.105576 10633.349609 167.137512 3012.590088 168.10463 1430.319946 168.14032 2748.699951 194.128983 24675.939453 194.867401 1688.790039 195.132736 2636.590088 196.133362 3237.909912 203.738876 1486.099976 215.140015 3101.889893 216.132217 24490.490234 218.150269 8039.370117 242.132095 1830.98999 243.134995 20867.099609 244.127335 247163.03125 289.186035 106972.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016284753 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_227.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284753 SCANS=6914 55.055191 8777.19043 57.068211 2041.569946 57.070782 28190.699219 58.655258 1485.530029 59.049969 2180.610107 69.070534 1982.160034 70.065903 50116.980469 71.069206 8486.799805 74.097092 1721.780029 81.07048 2315.77002 83.086067 14829.820312 86.097107 2274.399902 88.112648 4772.950195 93.070343 2419.580078 95.086143 3481.350098 98.984467 11626.650391 101.096443 25680.080078 104.320847 1418.619995 109.101097 2044.819946 111.079674 1772.530029 116.070869 120745.703125 117.074318 29788.970703 119.0849 1509.51001 124.999809 4440.129883 142.122086 2108.610107 143.010361 10691.30957 144.080765 50518.570312 159.091827 2604.100098 159.730682 1599.699951 161.107086 2851.699951 173.725555 1701.709961 186.091934 1756.430054 199.07283 78192.398438 202.125046 1676.949951 225.085876 1854.329956 243.09848 3932.98999 243.965286 1935.280029 247.744156 1824.48999 299.161743 18982.039062 328.345306 2318.76001 329.350586 3953.389893 335.314789 3911.25 351.077179 1735.719971 381.319336 52573.300781 399.229156 21899.320312 399.300629 2418.459961 399.429321 61724.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016284756 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_227.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284756 SCANS=6915 55.055191 8777.19043 57.068211 2041.569946 57.070782 28190.699219 58.655258 1485.530029 59.049969 2180.610107 69.070534 1982.160034 70.065903 50116.980469 71.069206 8486.799805 74.097092 1721.780029 81.07048 2315.77002 83.086067 14829.820312 86.097107 2274.399902 88.112648 4772.950195 93.070343 2419.580078 95.086143 3481.350098 98.984467 11626.650391 101.096443 25680.080078 104.320847 1418.619995 109.101097 2044.819946 111.079674 1772.530029 116.070869 120745.703125 117.074318 29788.970703 119.0849 1509.51001 124.999809 4440.129883 142.122086 2108.610107 143.010361 10691.30957 144.080765 50518.570312 159.091827 2604.100098 159.730682 1599.699951 161.107086 2851.699951 173.725555 1701.709961 186.091934 1756.430054 199.07283 78192.398438 202.125046 1676.949951 225.085876 1854.329956 243.09848 3932.98999 243.965286 1935.280029 247.744156 1824.48999 299.161743 18982.039062 328.345306 2318.76001 329.350586 3953.389893 335.314789 3911.25 351.077179 1735.719971 381.319336 52573.300781 399.229156 21899.320312 399.300629 2418.459961 399.429321 61724.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016284758 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_227.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284758 SCANS=6916 51.02401 6272.220215 51.409142 3552.290039 51.562149 3981.590088 53.039879 4491.25 53.686211 3882.159912 62.235439 3872.560059 62.301029 3930.620117 74.183258 3395.919922 77.039726 20591.890625 79.05484 40166.230469 79.232483 4125.399902 91.054733 43071.378906 92.546806 11583.55957 92.790199 4415.180176 93.070473 75305.523438 95.049423 22899.339844 103.054657 483850.59375 105.045319 8629.69043 107.049507 133024.953125 114.171852 5083.290039 118.065193 6222.790039 119.073509 8128.649902 120.081047 10200248.0 121.065033 5160.680176 131.04921 288618.40625 148.075439 9173.570312 149.059784 250455.375 164.514771 4368.149902 166.086258 5163959.5 305.852448 4893.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016284759 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_227.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284759 SCANS=6917 51.20554 1233.560059 64.491867 1207.810059 115.785179 1351.920044 118.777206 1351.680054 120.080971 4144.890137 166.085892 2771.330078 176.676437 1563.800049 188.068192 77858.4375 368.246338 1509.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016284761 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-valine_L-glutamine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C24H45N3O5/c1-17(2)13-11-9-7-5-6-8-10-12-14-20(28)26-22(18(3)4)23(30)27-21(29)16-15-19(25)24(31)32/h17-19,22H,5-16,25H2,1-4H3,(H,26,28)(H,31,32)(H,27,29,30)/t19-,22-/m0/s1 INCHIAUX=OMLHSTICUORLMK-UGKGYDQZSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284761 SCANS=6918 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016284764 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284764 SCANS=6919 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284766 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284766 SCANS=6920 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284768 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-methionine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(22-20-21-25-32)30(36)34-28(31(37)38)24-26-39-2/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/b11-10-/t27-,28-/m0/s1 INCHIAUX=OCASFZIQZZNCQK-FOJSFJRRSA-N PUBMED=AP_227.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284768 SCANS=6921 55.187229 1803.079956 63.561329 1783.02002 64.594978 1868.640015 67.055153 2126.76001 68.050148 2785.830078 72.216263 2043.699951 79.054901 2800.669922 81.070534 6448.25 83.060928 14513.269531 83.086143 2842.929932 87.258278 2263.76001 87.324913 2204.409912 91.054764 4838.240234 93.070511 7839.22998 95.060951 304158.5625 95.08593 8724.080078 105.070229 9180.429688 107.085953 14436.540039 111.080933 3325.909912 112.087334 525671.25 118.462784 2514.169922 119.085747 14412.790039 121.101669 13629.490234 131.085846 10587.410156 133.10083 10746.110352 135.116959 8893.799805 137.095718 2372.899902 138.065857 13129.950195 142.674011 2074.090088 143.085678 6475.290039 145.101532 12583.139648 147.117004 12342.530273 149.132095 5470.240234 155.08551 3629.629883 157.101593 7683.319824 159.116776 11860.860352 161.132401 13074.200195 169.101471 5163.47998 171.117386 10976.209961 173.132568 24565.339844 175.148331 7975.529785 183.117645 3828.0 185.132797 7121.75 187.14801 11209.730469 189.127228 4731.140137 189.163513 4197.410156 197.132263 12916.94043 199.149094 18360.669922 201.163162 13148.839844 211.147781 5498.549805 213.164108 9817.30957 215.143158 13335.450195 215.179077 4115.810059 217.158981 3842.550049 225.163879 8865.589844 227.179199 3279.800049 229.159714 6341.990234 238.006805 2517.909912 239.180267 3692.25 243.174347 4146.970215 243.711029 2336.47998 265.195312 3533.090088 267.213043 2817.659912 281.224609 11447.55957 283.242279 30541.449219 307.240723 16092.780273 325.252136 20554.660156 364.962738 2563.77002 418.321716 58934.5 436.332275 331335.875 454.341919 57354.480469 534.407166 7818.029785 552.326294 3184.850098 552.416016 252990.890625 570.426575 665982.75 END IONS BEGIN IONS TITLE=CCMSLIB00016284770 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284770 SCANS=6922 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284772 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284772 SCANS=6923 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284775 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284775 SCANS=6924 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284776 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284776 SCANS=6925 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284779 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_227.mzML:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284779 SCANS=6926 55.05513 1775.310059 74.006447 2045.47998 74.024223 2580.689941 95.346642 1474.569946 117.238152 1303.949951 119.091293 1405.349976 120.011681 4262.640137 120.995659 3761.300049 122.027496 6625.910156 128.070831 6357.169922 128.182449 1297.72998 151.98349 5387.259766 153.998627 2737.389893 156.047745 5818.430176 156.065125 2371.879883 170.080948 2360.919922 177.998993 1702.099976 202.053314 46609.839844 204.069641 8065.430176 241.031631 8869.0 323.071808 2630.0 END IONS BEGIN IONS TITLE=CCMSLIB00016284781 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_227.mzML:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284781 SCANS=6927 58.066071 35712.941406 72.081589 11172.879883 77.039307 2072.469971 80.365356 1570.079956 83.061111 5084.430176 84.081459 25454.210938 85.076576 2508.449951 86.097092 314473.0 91.054817 54084.300781 91.060654 2792.550049 93.070541 2340.0 95.049721 27385.800781 97.452682 1633.459961 103.054657 5169.009766 107.049698 5402.370117 109.064827 2128.639893 111.092087 19096.789062 112.11245 2108.409912 113.107803 2347.879883 116.96637 4056.330078 118.065178 3455.139893 119.049454 124329.726562 121.065102 6394.839844 123.044312 186156.71875 125.107758 5425.680176 126.102791 2123.679932 127.122902 2323.550049 136.07579 572190.5 138.066086 2189.120117 139.123047 1938.819946 140.106949 4805.910156 141.998154 2612.699951 144.065796 7844.25 147.044083 82821.65625 156.026474 1996.959961 165.054688 437331.125 167.105591 11126.889648 168.113205 32655.599609 170.128601 3437.5 172.008377 70390.976562 173.987579 2462.199951 182.081268 315446.75 182.165237 230994.21875 186.996124 2199.030029 200.003372 66324.90625 210.160095 1045839.75 223.017319 2191.929932 237.123215 26004.599609 255.047195 3516.280029 255.132889 10281.209961 255.217834 435270.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016284783 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_227.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284783 SCANS=6928 56.050419 39016.378906 61.00872 2267.179932 61.011539 19792.25 62.35384 1231.109985 63.684589 1308.150024 72.08165 1635.969971 74.024498 3759.77002 74.060722 2763.159912 78.470177 1291.349976 84.045311 4174.370117 84.081459 2112.159912 85.02906 1645.099976 86.097153 4247.930176 87.026932 11745.75 102.055443 30976.830078 104.053307 200913.109375 105.037262 2023.170044 112.112106 2737.820068 113.517471 1747.589966 114.289619 1383.829956 132.101929 2071.0 133.031891 237699.171875 138.102722 2218.27002 150.058411 467244.125 152.070511 2332.429932 152.10173 4488.689941 153.354782 1522.439941 158.044922 6390.540039 168.058929 4354.629883 186.069611 2565.790039 199.599411 1741.849976 290.178558 1893.589966 291.886292 1529.890015 307.163635 2670.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016284785 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284785 SCANS=6929 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284787 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-glutamine_L-alanine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29)27-20(17-18-21(25)28)23(30)26-19(2)24(31)32/h19-20H,3-18H2,1-2H3,(H2,25,28)(H,26,30)(H,27,29)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=DZDNVTJUJGUDQP-PMACEKPBSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284787 SCANS=6930 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016284789 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(2)3-8(14)11-4-9(15)12-7(5-13)10(16)17/h6-7,13H,3-5H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t7-/m0/s1 INCHIAUX=FLBKAFGIUQYCLX-ZETCQYMHSA-N PUBMED=AP_227.mzML:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284789 SCANS=6931 50.849949 1026.579956 52.49844 1114.800049 55.379829 965.26001 60.002312 996.25 60.496639 1224.329956 61.27634 1293.060059 69.070587 1585.219971 70.029617 1644.22998 70.742493 1210.819946 74.024246 1281.609985 81.294647 1096.0 86.097076 21357.810547 88.039886 10022.549805 100.112633 2360.699951 110.023987 2246.51001 113.107422 2302.47998 132.101944 17518.0 141.102417 6500.330078 142.086243 1375.790039 143.027374 1208.609985 155.117462 2335.75 166.086533 5721.029785 183.112427 2321.25 184.096878 1234.670044 187.107956 3936.419922 201.105057 1526.77002 201.123291 26215.730469 212.091599 5606.790039 229.118637 2462.860107 246.600784 1418.339966 247.141815 2333.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016284791 PEPMASS=509.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O5/c1-4-5-6-13-17-24(32)18-14-11-9-7-8-10-12-15-20-27(33)30-25(22-23(2)3)28(34)31-21-16-19-26(31)29(35)36/h11,14,23-26,32H,4-10,12-13,15-22H2,1-3H3,(H,30,33)(H,35,36)/b14-11-/t24-,25+,26+/m1/s1 INCHIAUX=AWZOUECEUWFENI-MWCQQRGMSA-N PUBMED=AP_227.mzML:scan:3111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284791 SCANS=6932 56.980431 2172.0 60.8423 1913.609985 62.024361 6153.959961 67.054993 8705.94043 69.070503 3175.72998 71.086304 3716.120117 71.486816 2165.340088 79.054962 6740.410156 81.070541 28811.339844 83.086143 9085.129883 84.244797 2176.040039 88.112717 31379.210938 91.054741 5583.02002 92.54763 3790.199951 93.070396 35880.480469 95.049667 2434.179932 95.086021 38773.871094 97.100922 3144.139893 105.070267 26234.580078 107.085861 44148.269531 109.101624 37606.839844 111.080994 3123.449951 117.069923 4515.939941 119.085983 33446.148438 120.080856 2864.790039 121.101341 69771.929688 123.116867 8798.94043 131.085526 8898.389648 132.10202 190260.921875 133.101303 37074.339844 135.080643 6177.350098 135.116791 56237.609375 143.085281 3518.169922 144.080887 9569.370117 145.101074 21172.080078 147.116821 65184.351562 149.09639 5794.609863 149.132568 45162.660156 151.111542 2868.26001 153.090973 8728.469727 157.101364 8560.759766 159.116577 25984.230469 161.095215 3114.070068 161.132416 60582.410156 163.111618 8734.769531 163.148026 33182.289062 167.106674 17367.769531 169.101166 4960.620117 171.117538 15583.160156 173.132339 43244.5 175.112045 4287.459961 175.148056 43610.480469 177.127518 4753.970215 177.16362 7392.700195 179.106766 10906.599609 181.122101 27303.410156 183.11795 3919.77002 185.131866 11523.980469 187.148239 25105.070312 189.127289 5225.629883 189.16394 23725.769531 191.143295 3580.75 193.122498 14099.429688 195.13768 7686.220215 197.132782 9167.379883 199.147675 7724.240234 201.163788 36882.609375 203.141495 4882.089844 203.179428 5782.700195 207.13765 13378.049805 209.153976 6461.779785 211.148178 9892.269531 213.164169 7073.899902 215.143219 12251.070312 215.179245 39905.070312 217.157639 3444.439941 217.194901 3383.949951 221.15451 13701.080078 225.163513 7553.350098 227.179398 9225.990234 229.158676 10628.929688 229.195511 7721.819824 231.175049 4485.72998 233.153473 30413.429688 235.168381 11967.200195 243.17395 4644.220215 243.211319 3453.360107 247.169708 36150.511719 249.184616 22030.859375 251.179626 5407.75 261.184692 24333.650391 267.211029 5904.629883 269.190094 3289.540039 275.202118 4902.470215 281.226807 13153.830078 283.2099 4545.25 283.24176 73375.65625 287.200592 7645.990234 297.257141 10948.780273 307.24176 67696.203125 325.252502 161072.765625 343.263 686967.625 459.256622 3176.139893 509.331177 9627.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016284793 PEPMASS=313.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_227.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284793 SCANS=6933 55.461868 1316.040039 58.065899 5755.529785 69.872841 1299.709961 72.419243 1258.579956 74.006691 16962.710938 84.081612 1445.560059 86.097076 74608.0625 91.054802 15459.790039 92.017128 9209.389648 92.426567 1645.459961 95.049507 5089.680176 105.978432 1492.930054 119.049469 37866.601562 120.011688 27077.490234 121.298897 1403.079956 122.027237 4867.669922 123.044327 55866.660156 129.102524 15778.089844 131.993912 4619.660156 132.102097 36413.929688 136.006134 3511.310059 136.07579 170917.609375 141.998108 1588.22998 144.013504 8907.639648 144.997147 3370.389893 146.026566 2392.620117 147.044006 26931.289062 148.043091 8186.930176 159.952301 2350.060059 164.001068 21294.240234 164.037811 2376.350098 165.054688 150748.765625 169.097321 19380.830078 177.962692 3802.379883 177.998749 13077.150391 182.081253 133371.890625 192.032486 56370.679688 194.048325 11979.700195 205.993835 3769.969971 214.091949 1873.119995 214.15477 40777.128906 214.173859 2827.850098 225.171249 2187.26001 240.231705 2415.780029 243.997345 1845.339966 250.020493 2271.0 267.011627 2251.379883 267.047333 5964.379883 268.129913 9314.719727 268.263763 7610.350098 270.228271 1614.109985 300.181305 1745.819946 313.050903 4857.459961 313.187103 25702.859375 313.229523 3020.610107 313.321075 4292.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016284795 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_227.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284795 SCANS=6934 51.02401 6272.220215 51.409142 3552.290039 51.562149 3981.590088 53.039879 4491.25 53.686211 3882.159912 62.235439 3872.560059 62.301029 3930.620117 74.183258 3395.919922 77.039726 20591.890625 79.05484 40166.230469 79.232483 4125.399902 91.054733 43071.378906 92.546806 11583.55957 92.790199 4415.180176 93.070473 75305.523438 95.049423 22899.339844 103.054657 483850.59375 105.045319 8629.69043 107.049507 133024.953125 114.171852 5083.290039 118.065193 6222.790039 119.073509 8128.649902 120.081047 10200248.0 121.065033 5160.680176 131.04921 288618.40625 148.075439 9173.570312 149.059784 250455.375 164.514771 4368.149902 166.086258 5163959.5 305.852448 4893.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016284797 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_227.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284797 SCANS=6935 51.20554 1233.560059 64.491867 1207.810059 115.785179 1351.920044 118.777206 1351.680054 120.080971 4144.890137 166.085892 2771.330078 176.676437 1563.800049 188.068192 77858.4375 368.246338 1509.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016284799 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-tryptophan (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C34H55N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31(38)37-32(26(2)3)33(39)36-30(34(40)41)24-27-25-35-29-22-20-19-21-28(27)29/h19-22,25-26,30,32,35H,4-18,23-24H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=CXLXHHVXBJSSCZ-CDZUIXILSA-N PUBMED=AP_227.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284799 SCANS=6936 55.187229 1803.079956 63.561329 1783.02002 64.594978 1868.640015 67.055153 2126.76001 68.050148 2785.830078 72.216263 2043.699951 79.054901 2800.669922 81.070534 6448.25 83.060928 14513.269531 83.086143 2842.929932 87.258278 2263.76001 87.324913 2204.409912 91.054764 4838.240234 93.070511 7839.22998 95.060951 304158.5625 95.08593 8724.080078 105.070229 9180.429688 107.085953 14436.540039 111.080933 3325.909912 112.087334 525671.25 118.462784 2514.169922 119.085747 14412.790039 121.101669 13629.490234 131.085846 10587.410156 133.10083 10746.110352 135.116959 8893.799805 137.095718 2372.899902 138.065857 13129.950195 142.674011 2074.090088 143.085678 6475.290039 145.101532 12583.139648 147.117004 12342.530273 149.132095 5470.240234 155.08551 3629.629883 157.101593 7683.319824 159.116776 11860.860352 161.132401 13074.200195 169.101471 5163.47998 171.117386 10976.209961 173.132568 24565.339844 175.148331 7975.529785 183.117645 3828.0 185.132797 7121.75 187.14801 11209.730469 189.127228 4731.140137 189.163513 4197.410156 197.132263 12916.94043 199.149094 18360.669922 201.163162 13148.839844 211.147781 5498.549805 213.164108 9817.30957 215.143158 13335.450195 215.179077 4115.810059 217.158981 3842.550049 225.163879 8865.589844 227.179199 3279.800049 229.159714 6341.990234 238.006805 2517.909912 239.180267 3692.25 243.174347 4146.970215 243.711029 2336.47998 265.195312 3533.090088 267.213043 2817.659912 281.224609 11447.55957 283.242279 30541.449219 307.240723 16092.780273 325.252136 20554.660156 364.962738 2563.77002 418.321716 58934.5 436.332275 331335.875 454.341919 57354.480469 534.407166 7818.029785 552.326294 3184.850098 552.416016 252990.890625 570.426575 665982.75 END IONS BEGIN IONS TITLE=CCMSLIB00016284801 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_227.mzML:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284801 SCANS=6937 55.05513 1775.310059 74.006447 2045.47998 74.024223 2580.689941 95.346642 1474.569946 117.238152 1303.949951 119.091293 1405.349976 120.011681 4262.640137 120.995659 3761.300049 122.027496 6625.910156 128.070831 6357.169922 128.182449 1297.72998 151.98349 5387.259766 153.998627 2737.389893 156.047745 5818.430176 156.065125 2371.879883 170.080948 2360.919922 177.998993 1702.099976 202.053314 46609.839844 204.069641 8065.430176 241.031631 8869.0 323.071808 2630.0 END IONS BEGIN IONS TITLE=CCMSLIB00016284803 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_227.mzML:scan:1902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284803 SCANS=6938 54.93618 1077.589966 56.453529 1509.160034 59.992168 1236.98999 82.762138 1205.290039 86.914436 1164.199951 89.039383 1734.599976 112.37188 1571.069946 116.049713 3101.340088 119.962288 1646.890015 134.059891 2352.570068 144.044388 44430.589844 149.115433 1314.969971 154.876007 1366.900024 162.054993 6635.180176 163.391418 1287.099976 184.578995 1395.130005 188.03418 133467.84375 215.487671 1535.650024 216.065659 49378.160156 343.807953 1667.030029 345.202332 1690.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016284806 PEPMASS=231.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_227.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284806 SCANS=6939 58.065899 3479.600098 69.070778 2309.429932 70.029404 2659.540039 70.06601 14260.730469 72.081543 1424.199951 74.024338 3235.330078 83.060883 1272.359985 84.081383 14642.339844 86.060753 1682.630005 86.097137 72389.328125 88.040047 6615.620117 95.049797 1508.109985 100.076447 2997.169922 103.123543 3912.669922 112.112343 4884.890137 114.055367 2393.959961 116.070999 52293.019531 125.071037 3424.25 127.182297 1179.280029 129.102295 16770.789062 129.138901 2863.51001 132.102173 34965.570312 141.000549 1710.880005 156.149704 9604.509766 158.027069 6822.549805 158.129883 2015.439941 168.113007 13542.19043 171.07637 6896.049805 185.092087 23562.039062 186.054642 3129.649902 186.123749 7845.049805 195.306 1265.670044 196.060455 14366.910156 204.065353 1506.209961 213.087509 4422.959961 213.171188 9933.240234 213.209061 1552.76001 214.050308 3438.47998 214.070816 2047.030029 214.09108 1854.930054 231.077179 1990.23999 231.097809 16931.029297 231.182007 2774.330078 231.219131 5703.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016284807 PEPMASS=509.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H52N2O5/c1-4-6-7-14-18-24(32)19-15-12-10-8-9-11-13-16-21-26(33)30-27(23(3)5-2)28(34)31-22-17-20-25(31)29(35)36/h12,15,23-25,27,32H,4-11,13-14,16-22H2,1-3H3,(H,30,33)(H,35,36)/b15-12-/t23-,24-,25+,27-/m1/s1 INCHIAUX=OOJUGLAMULOLKX-GMMZEJKRSA-N PUBMED=AP_227.mzML:scan:3111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284807 SCANS=6940 56.980431 2172.0 60.8423 1913.609985 62.024361 6153.959961 67.054993 8705.94043 69.070503 3175.72998 71.086304 3716.120117 71.486816 2165.340088 79.054962 6740.410156 81.070541 28811.339844 83.086143 9085.129883 84.244797 2176.040039 88.112717 31379.210938 91.054741 5583.02002 92.54763 3790.199951 93.070396 35880.480469 95.049667 2434.179932 95.086021 38773.871094 97.100922 3144.139893 105.070267 26234.580078 107.085861 44148.269531 109.101624 37606.839844 111.080994 3123.449951 117.069923 4515.939941 119.085983 33446.148438 120.080856 2864.790039 121.101341 69771.929688 123.116867 8798.94043 131.085526 8898.389648 132.10202 190260.921875 133.101303 37074.339844 135.080643 6177.350098 135.116791 56237.609375 143.085281 3518.169922 144.080887 9569.370117 145.101074 21172.080078 147.116821 65184.351562 149.09639 5794.609863 149.132568 45162.660156 151.111542 2868.26001 153.090973 8728.469727 157.101364 8560.759766 159.116577 25984.230469 161.095215 3114.070068 161.132416 60582.410156 163.111618 8734.769531 163.148026 33182.289062 167.106674 17367.769531 169.101166 4960.620117 171.117538 15583.160156 173.132339 43244.5 175.112045 4287.459961 175.148056 43610.480469 177.127518 4753.970215 177.16362 7392.700195 179.106766 10906.599609 181.122101 27303.410156 183.11795 3919.77002 185.131866 11523.980469 187.148239 25105.070312 189.127289 5225.629883 189.16394 23725.769531 191.143295 3580.75 193.122498 14099.429688 195.13768 7686.220215 197.132782 9167.379883 199.147675 7724.240234 201.163788 36882.609375 203.141495 4882.089844 203.179428 5782.700195 207.13765 13378.049805 209.153976 6461.779785 211.148178 9892.269531 213.164169 7073.899902 215.143219 12251.070312 215.179245 39905.070312 217.157639 3444.439941 217.194901 3383.949951 221.15451 13701.080078 225.163513 7553.350098 227.179398 9225.990234 229.158676 10628.929688 229.195511 7721.819824 231.175049 4485.72998 233.153473 30413.429688 235.168381 11967.200195 243.17395 4644.220215 243.211319 3453.360107 247.169708 36150.511719 249.184616 22030.859375 251.179626 5407.75 261.184692 24333.650391 267.211029 5904.629883 269.190094 3289.540039 275.202118 4902.470215 281.226807 13153.830078 283.2099 4545.25 283.24176 73375.65625 287.200592 7645.990234 297.257141 10948.780273 307.24176 67696.203125 325.252502 161072.765625 343.263 686967.625 459.256622 3176.139893 509.331177 9627.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016284810 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)21-14(8-3-5-9-18)16(23)20-10-6-4-7-13(19)17(24)25/h12-14H,3-11,18-19H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JEZQRSCEEVFULL-KBPBESRZSA-N PUBMED=AP_227.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284810 SCANS=6941 54.149311 1538.959961 56.013962 4540.299805 58.066029 59059.480469 67.632294 1671.130005 69.07061 14162.509766 74.024391 12853.700195 83.145554 1899.569946 84.04483 5200.779785 84.076599 3741.870117 84.081398 53170.191406 86.060379 2187.25 86.097054 115206.710938 88.039726 2045.560059 102.055397 75398.6875 103.123703 3395.389893 112.076134 11504.400391 114.128052 9045.889648 116.070297 2221.01001 129.102356 1954970.125 130.086365 61134.929688 130.095657 4077.810059 147.113022 3879.439941 158.117554 804863.1875 174.1604 7020.049805 185.128479 10113.129883 186.099136 1744.099976 186.112427 127502.023438 231.170197 249299.78125 231.603195 1931.959961 247.171677 1799.030029 256.28421 2025.930054 257.148743 2203.889893 314.206421 2556.639893 359.265228 82075.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016284812 PEPMASS=538.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-arginine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H55N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(35)33-29(31)32-22-19-20-24(30)27(36)34-26(23(2)3)28(37)38/h11-12,23-24,26H,4-10,13-22,30H2,1-3H3,(H,34,36)(H,37,38)(H3,31,32,33,35)/b12-11-/t24-,26-/m0/s1 INCHIAUX=JZICWHJSMPJKBL-JYLPGNDYSA-N PUBMED=AP_227.mzML:scan:3222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284812 SCANS=6942 57.070801 2924.080078 81.655983 1751.069946 84.767418 1980.859985 89.060272 4946.02002 95.060898 5305.649902 121.179283 2191.060059 133.086243 6281.97998 138.066193 15745.009766 144.080612 6112.0 159.831619 1783.98999 184.107864 15972.259766 283.263031 217490.5 321.418335 2346.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016284814 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284814 SCANS=6943 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284815 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284815 SCANS=6944 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016284817 PEPMASS=265.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C9H16N2O5S/c1-16-3-2-7(12)10-4-8(13)11-6(5-17)9(14)15/h6,17H,2-5H2,1H3,(H,10,12)(H,11,13)(H,14,15)/t6-/m0/s1 INCHIAUX=FOQYHAMENRGZPZ-LURJTMIESA-N PUBMED=AP_227.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284817 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284817 SCANS=6945 56.05027 5708.660156 61.011429 5026.339844 63.171211 1061.680054 70.029427 5504.810059 73.314636 981.25 74.024406 3244.590088 75.156754 1255.459961 76.590668 1157.609985 87.026894 1778.170044 88.040108 12694.900391 102.055038 1462.02002 104.053337 19111.679688 111.055397 1801.030029 123.397102 1299.400024 124.039337 3087.040039 126.055237 2375.320068 127.074753 1210.619995 132.0112 3205.23999 133.031906 19707.029297 136.039383 2484.780029 144.065048 1335.319946 146.059311 2175.899902 150.058472 37060.089844 153.06604 2830.899902 154.050262 5647.100098 157.060349 3743.889893 159.058792 5575.879883 162.054932 3128.919922 171.076523 25049.310547 174.054855 2044.150024 175.984131 3140.98999 182.044876 6846.02002 184.043015 5356.759766 191.080994 1823.23999 199.071091 2421.530029 202.053558 3197.320068 205.064041 1962.26001 217.082733 4027.179932 219.080078 11527.089844 230.04805 3838.01001 239.544876 1255.839966 265.031555 1683.199951 265.083679 3588.540039 265.20224 2526.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016284819 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284819 SCANS=6946 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284821 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284821 SCANS=6947 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284822 PEPMASS=231.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_227.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284822 SCANS=6948 58.065899 3479.600098 69.070778 2309.429932 70.029404 2659.540039 70.06601 14260.730469 72.081543 1424.199951 74.024338 3235.330078 83.060883 1272.359985 84.081383 14642.339844 86.060753 1682.630005 86.097137 72389.328125 88.040047 6615.620117 95.049797 1508.109985 100.076447 2997.169922 103.123543 3912.669922 112.112343 4884.890137 114.055367 2393.959961 116.070999 52293.019531 125.071037 3424.25 127.182297 1179.280029 129.102295 16770.789062 129.138901 2863.51001 132.102173 34965.570312 141.000549 1710.880005 156.149704 9604.509766 158.027069 6822.549805 158.129883 2015.439941 168.113007 13542.19043 171.07637 6896.049805 185.092087 23562.039062 186.054642 3129.649902 186.123749 7845.049805 195.306 1265.670044 196.060455 14366.910156 204.065353 1506.209961 213.087509 4422.959961 213.171188 9933.240234 213.209061 1552.76001 214.050308 3438.47998 214.070816 2047.030029 214.09108 1854.930054 231.077179 1990.23999 231.097809 16931.029297 231.182007 2774.330078 231.219131 5703.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016284824 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284824 SCANS=6949 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284826 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284826 SCANS=6950 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284828 PEPMASS=265.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C9H16N2O5S/c1-5(12)2-7(13)10-3-8(14)11-6(4-17)9(15)16/h5-6,12,17H,2-4H2,1H3,(H,10,13)(H,11,14)(H,15,16)/t5?,6-/m0/s1 INCHIAUX=IOHKDWKNLPGIGN-GDVGLLTNSA-N PUBMED=AP_227.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284828 SCANS=6951 56.05027 5708.660156 61.011429 5026.339844 63.171211 1061.680054 70.029427 5504.810059 73.314636 981.25 74.024406 3244.590088 75.156754 1255.459961 76.590668 1157.609985 87.026894 1778.170044 88.040108 12694.900391 102.055038 1462.02002 104.053337 19111.679688 111.055397 1801.030029 123.397102 1299.400024 124.039337 3087.040039 126.055237 2375.320068 127.074753 1210.619995 132.0112 3205.23999 133.031906 19707.029297 136.039383 2484.780029 144.065048 1335.319946 146.059311 2175.899902 150.058472 37060.089844 153.06604 2830.899902 154.050262 5647.100098 157.060349 3743.889893 159.058792 5575.879883 162.054932 3128.919922 171.076523 25049.310547 174.054855 2044.150024 175.984131 3140.98999 182.044876 6846.02002 184.043015 5356.759766 191.080994 1823.23999 199.071091 2421.530029 202.053558 3197.320068 205.064041 1962.26001 217.082733 4027.179932 219.080078 11527.089844 230.04805 3838.01001 239.544876 1255.839966 265.031555 1683.199951 265.083679 3588.540039 265.20224 2526.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016284830 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-asparagine_glycine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)27-20(18-21(25)28)24(32)26-19-23(30)31/h20H,2-19H2,1H3,(H2,25,28)(H,26,32)(H,27,29)(H,30,31)/t20-/m0/s1 INCHIAUX=MDFQOEXNLJJUGK-FQEVSTJZSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284830 SCANS=6952 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016284832 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=ZLFGPDUQVVLHRX-QXEWZRGKSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284832 SCANS=6953 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284834 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=ZLFGPDUQVVLHRX-QXEWZRGKSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284834 SCANS=6954 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016284836 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)21-16(14-15-9-6-4-7-10-15)19(24)22-13-8-11-17(22)20(25)26/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=AWAAJCHRQJIVRD-IRXDYDNUSA-N PUBMED=AP_227.mzML:scan:1595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284836 SCANS=6955 59.295219 1402.01001 59.932449 1342.329956 86.727127 1391.780029 90.977287 14351.849609 92.553093 1607.920044 103.054771 2915.949951 119.073318 2478.879883 120.0811 48954.238281 121.065048 31008.880859 125.107246 2287.0 138.09169 12259.580078 146.060043 6702.27002 148.112 16153.669922 164.06987 2719.199951 188.034393 4540.339844 192.101868 68563.0 220.934357 16063.980469 244.225601 1501.959961 273.122894 2271.959961 286.247711 1466.25 357.192841 2504.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016284838 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284838 SCANS=6956 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284839 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284839 SCANS=6957 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284841 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_227.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284841 SCANS=6958 55.055191 8777.19043 57.068211 2041.569946 57.070782 28190.699219 58.655258 1485.530029 59.049969 2180.610107 69.070534 1982.160034 70.065903 50116.980469 71.069206 8486.799805 74.097092 1721.780029 81.07048 2315.77002 83.086067 14829.820312 86.097107 2274.399902 88.112648 4772.950195 93.070343 2419.580078 95.086143 3481.350098 98.984467 11626.650391 101.096443 25680.080078 104.320847 1418.619995 109.101097 2044.819946 111.079674 1772.530029 116.070869 120745.703125 117.074318 29788.970703 119.0849 1509.51001 124.999809 4440.129883 142.122086 2108.610107 143.010361 10691.30957 144.080765 50518.570312 159.091827 2604.100098 159.730682 1599.699951 161.107086 2851.699951 173.725555 1701.709961 186.091934 1756.430054 199.07283 78192.398438 202.125046 1676.949951 225.085876 1854.329956 243.09848 3932.98999 243.965286 1935.280029 247.744156 1824.48999 299.161743 18982.039062 328.345306 2318.76001 329.350586 3953.389893 335.314789 3911.25 351.077179 1735.719971 381.319336 52573.300781 399.229156 21899.320312 399.300629 2418.459961 399.429321 61724.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016284843 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-glutamine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(29)26-19(2)23(30)27-20(24(31)32)17-18-21(25)28/h19-20H,3-18H2,1-2H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t19-,20-/m0/s1 INCHIAUX=QWPWYGFWNGUDMC-PMACEKPBSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284843 SCANS=6959 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016284845 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=HAJPXGRMBKMAOZ-IPILIZDMSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284845 SCANS=6960 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284846 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=HAJPXGRMBKMAOZ-IPILIZDMSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284846 SCANS=6961 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016284848 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tryptophan_L-valine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H55N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31(38)36-30(33(39)37-32(26(2)3)34(40)41)24-27-25-35-29-22-20-19-21-28(27)29/h19-22,25-26,30,32,35H,4-18,23-24H2,1-3H3,(H,36,38)(H,37,39)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=WXCBPRYGJMZPGH-CDZUIXILSA-N PUBMED=AP_227.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284848 SCANS=6962 55.187229 1803.079956 63.561329 1783.02002 64.594978 1868.640015 67.055153 2126.76001 68.050148 2785.830078 72.216263 2043.699951 79.054901 2800.669922 81.070534 6448.25 83.060928 14513.269531 83.086143 2842.929932 87.258278 2263.76001 87.324913 2204.409912 91.054764 4838.240234 93.070511 7839.22998 95.060951 304158.5625 95.08593 8724.080078 105.070229 9180.429688 107.085953 14436.540039 111.080933 3325.909912 112.087334 525671.25 118.462784 2514.169922 119.085747 14412.790039 121.101669 13629.490234 131.085846 10587.410156 133.10083 10746.110352 135.116959 8893.799805 137.095718 2372.899902 138.065857 13129.950195 142.674011 2074.090088 143.085678 6475.290039 145.101532 12583.139648 147.117004 12342.530273 149.132095 5470.240234 155.08551 3629.629883 157.101593 7683.319824 159.116776 11860.860352 161.132401 13074.200195 169.101471 5163.47998 171.117386 10976.209961 173.132568 24565.339844 175.148331 7975.529785 183.117645 3828.0 185.132797 7121.75 187.14801 11209.730469 189.127228 4731.140137 189.163513 4197.410156 197.132263 12916.94043 199.149094 18360.669922 201.163162 13148.839844 211.147781 5498.549805 213.164108 9817.30957 215.143158 13335.450195 215.179077 4115.810059 217.158981 3842.550049 225.163879 8865.589844 227.179199 3279.800049 229.159714 6341.990234 238.006805 2517.909912 239.180267 3692.25 243.174347 4146.970215 243.711029 2336.47998 265.195312 3533.090088 267.213043 2817.659912 281.224609 11447.55957 283.242279 30541.449219 307.240723 16092.780273 325.252136 20554.660156 364.962738 2563.77002 418.321716 58934.5 436.332275 331335.875 454.341919 57354.480469 534.407166 7818.029785 552.326294 3184.850098 552.416016 252990.890625 570.426575 665982.75 END IONS BEGIN IONS TITLE=CCMSLIB00016284850 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284850 SCANS=6963 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284852 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284852 SCANS=6964 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284854 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284854 SCANS=6965 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284855 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284855 SCANS=6966 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284857 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_227.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284857 SCANS=6967 55.055191 8777.19043 57.068211 2041.569946 57.070782 28190.699219 58.655258 1485.530029 59.049969 2180.610107 69.070534 1982.160034 70.065903 50116.980469 71.069206 8486.799805 74.097092 1721.780029 81.07048 2315.77002 83.086067 14829.820312 86.097107 2274.399902 88.112648 4772.950195 93.070343 2419.580078 95.086143 3481.350098 98.984467 11626.650391 101.096443 25680.080078 104.320847 1418.619995 109.101097 2044.819946 111.079674 1772.530029 116.070869 120745.703125 117.074318 29788.970703 119.0849 1509.51001 124.999809 4440.129883 142.122086 2108.610107 143.010361 10691.30957 144.080765 50518.570312 159.091827 2604.100098 159.730682 1599.699951 161.107086 2851.699951 173.725555 1701.709961 186.091934 1756.430054 199.07283 78192.398438 202.125046 1676.949951 225.085876 1854.329956 243.09848 3932.98999 243.965286 1935.280029 247.744156 1824.48999 299.161743 18982.039062 328.345306 2318.76001 329.350586 3953.389893 335.314789 3911.25 351.077179 1735.719971 381.319336 52573.300781 399.229156 21899.320312 399.300629 2418.459961 399.429321 61724.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016284859 PEPMASS=313.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_227.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284859 SCANS=6968 55.461868 1316.040039 58.065899 5755.529785 69.872841 1299.709961 72.419243 1258.579956 74.006691 16962.710938 84.081612 1445.560059 86.097076 74608.0625 91.054802 15459.790039 92.017128 9209.389648 92.426567 1645.459961 95.049507 5089.680176 105.978432 1492.930054 119.049469 37866.601562 120.011688 27077.490234 121.298897 1403.079956 122.027237 4867.669922 123.044327 55866.660156 129.102524 15778.089844 131.993912 4619.660156 132.102097 36413.929688 136.006134 3511.310059 136.07579 170917.609375 141.998108 1588.22998 144.013504 8907.639648 144.997147 3370.389893 146.026566 2392.620117 147.044006 26931.289062 148.043091 8186.930176 159.952301 2350.060059 164.001068 21294.240234 164.037811 2376.350098 165.054688 150748.765625 169.097321 19380.830078 177.962692 3802.379883 177.998749 13077.150391 182.081253 133371.890625 192.032486 56370.679688 194.048325 11979.700195 205.993835 3769.969971 214.091949 1873.119995 214.15477 40777.128906 214.173859 2827.850098 225.171249 2187.26001 240.231705 2415.780029 243.997345 1845.339966 250.020493 2271.0 267.011627 2251.379883 267.047333 5964.379883 268.129913 9314.719727 268.263763 7610.350098 270.228271 1614.109985 300.181305 1745.819946 313.050903 4857.459961 313.187103 25702.859375 313.229523 3020.610107 313.321075 4292.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016284861 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_227.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284861 SCANS=6969 53.87434 1366.01001 59.890869 1312.439941 72.014236 1486.97998 79.677193 1375.829956 84.081398 7312.77002 86.097 12561.349609 91.054863 25270.189453 95.049606 11618.330078 101.62056 1600.589966 102.007179 1829.680054 103.054604 2009.72998 103.302452 1786.660034 107.049561 1957.079956 118.065811 1556.859985 119.049454 61180.621094 121.065041 1666.369995 123.044296 92484.398438 130.086548 2225.379883 132.101257 1880.469971 136.07579 301940.625 147.044144 46567.089844 147.113464 1983.0 158.026108 2768.379883 165.054688 274177.53125 172.075806 6061.830078 175.052353 3040.110107 176.037064 3878.649902 182.081268 280359.59375 186.021332 3600.47998 188.03656 3015.879883 189.101898 3141.97998 200.071106 4794.209961 204.031754 6845.200195 217.097504 2108.610107 232.02832 2694.060059 247.042969 2225.669922 271.109314 3279.97998 278.336487 1853.599976 289.122345 10202.639648 299.104706 4092.98999 313.2901 1749.209961 317.115479 30819.140625 346.175293 5045.540039 363.202332 4975.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016284862 PEPMASS=231.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_227.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284862 SCANS=6970 58.065899 3479.600098 69.070778 2309.429932 70.029404 2659.540039 70.06601 14260.730469 72.081543 1424.199951 74.024338 3235.330078 83.060883 1272.359985 84.081383 14642.339844 86.060753 1682.630005 86.097137 72389.328125 88.040047 6615.620117 95.049797 1508.109985 100.076447 2997.169922 103.123543 3912.669922 112.112343 4884.890137 114.055367 2393.959961 116.070999 52293.019531 125.071037 3424.25 127.182297 1179.280029 129.102295 16770.789062 129.138901 2863.51001 132.102173 34965.570312 141.000549 1710.880005 156.149704 9604.509766 158.027069 6822.549805 158.129883 2015.439941 168.113007 13542.19043 171.07637 6896.049805 185.092087 23562.039062 186.054642 3129.649902 186.123749 7845.049805 195.306 1265.670044 196.060455 14366.910156 204.065353 1506.209961 213.087509 4422.959961 213.171188 9933.240234 213.209061 1552.76001 214.050308 3438.47998 214.070816 2047.030029 214.09108 1854.930054 231.077179 1990.23999 231.097809 16931.029297 231.182007 2774.330078 231.219131 5703.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016284864 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284864 SCANS=6971 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284867 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284867 SCANS=6972 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016284869 PEPMASS=538.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C29H55N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(35)33-26(23(2)3)27(36)34-29(31)32-22-19-20-24(30)28(37)38/h11-12,23-24,26H,4-10,13-22,30H2,1-3H3,(H,33,35)(H,37,38)(H3,31,32,34,36)/b12-11-/t24-,26-/m0/s1 INCHIAUX=GZTMELJQFVIOIO-JYLPGNDYSA-N PUBMED=AP_227.mzML:scan:3222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284869 SCANS=6973 57.070801 2924.080078 81.655983 1751.069946 84.767418 1980.859985 89.060272 4946.02002 95.060898 5305.649902 121.179283 2191.060059 133.086243 6281.97998 138.066193 15745.009766 144.080612 6112.0 159.831619 1783.98999 184.107864 15972.259766 283.263031 217490.5 321.418335 2346.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016284871 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-8(3)16/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KPGBFTSLWDTNOM-ABRBJEARSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284871 SCANS=6974 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284874 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-8(3)16/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KPGBFTSLWDTNOM-ABRBJEARSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284874 SCANS=6975 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016284876 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284876 SCANS=6976 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284879 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_227.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284879 SCANS=6977 53.87434 1366.01001 59.890869 1312.439941 72.014236 1486.97998 79.677193 1375.829956 84.081398 7312.77002 86.097 12561.349609 91.054863 25270.189453 95.049606 11618.330078 101.62056 1600.589966 102.007179 1829.680054 103.054604 2009.72998 103.302452 1786.660034 107.049561 1957.079956 118.065811 1556.859985 119.049454 61180.621094 121.065041 1666.369995 123.044296 92484.398438 130.086548 2225.379883 132.101257 1880.469971 136.07579 301940.625 147.044144 46567.089844 147.113464 1983.0 158.026108 2768.379883 165.054688 274177.53125 172.075806 6061.830078 175.052353 3040.110107 176.037064 3878.649902 182.081268 280359.59375 186.021332 3600.47998 188.03656 3015.879883 189.101898 3141.97998 200.071106 4794.209961 204.031754 6845.200195 217.097504 2108.610107 232.02832 2694.060059 247.042969 2225.669922 271.109314 3279.97998 278.336487 1853.599976 289.122345 10202.639648 299.104706 4092.98999 313.2901 1749.209961 317.115479 30819.140625 346.175293 5045.540039 363.202332 4975.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016284881 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_227.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284881 SCANS=6978 55.055191 8777.19043 57.068211 2041.569946 57.070782 28190.699219 58.655258 1485.530029 59.049969 2180.610107 69.070534 1982.160034 70.065903 50116.980469 71.069206 8486.799805 74.097092 1721.780029 81.07048 2315.77002 83.086067 14829.820312 86.097107 2274.399902 88.112648 4772.950195 93.070343 2419.580078 95.086143 3481.350098 98.984467 11626.650391 101.096443 25680.080078 104.320847 1418.619995 109.101097 2044.819946 111.079674 1772.530029 116.070869 120745.703125 117.074318 29788.970703 119.0849 1509.51001 124.999809 4440.129883 142.122086 2108.610107 143.010361 10691.30957 144.080765 50518.570312 159.091827 2604.100098 159.730682 1599.699951 161.107086 2851.699951 173.725555 1701.709961 186.091934 1756.430054 199.07283 78192.398438 202.125046 1676.949951 225.085876 1854.329956 243.09848 3932.98999 243.965286 1935.280029 247.744156 1824.48999 299.161743 18982.039062 328.345306 2318.76001 329.350586 3953.389893 335.314789 3911.25 351.077179 1735.719971 381.319336 52573.300781 399.229156 21899.320312 399.300629 2418.459961 399.429321 61724.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016284883 PEPMASS=313.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_227.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284883 SCANS=6979 55.461868 1316.040039 58.065899 5755.529785 69.872841 1299.709961 72.419243 1258.579956 74.006691 16962.710938 84.081612 1445.560059 86.097076 74608.0625 91.054802 15459.790039 92.017128 9209.389648 92.426567 1645.459961 95.049507 5089.680176 105.978432 1492.930054 119.049469 37866.601562 120.011688 27077.490234 121.298897 1403.079956 122.027237 4867.669922 123.044327 55866.660156 129.102524 15778.089844 131.993912 4619.660156 132.102097 36413.929688 136.006134 3511.310059 136.07579 170917.609375 141.998108 1588.22998 144.013504 8907.639648 144.997147 3370.389893 146.026566 2392.620117 147.044006 26931.289062 148.043091 8186.930176 159.952301 2350.060059 164.001068 21294.240234 164.037811 2376.350098 165.054688 150748.765625 169.097321 19380.830078 177.962692 3802.379883 177.998749 13077.150391 182.081253 133371.890625 192.032486 56370.679688 194.048325 11979.700195 205.993835 3769.969971 214.091949 1873.119995 214.15477 40777.128906 214.173859 2827.850098 225.171249 2187.26001 240.231705 2415.780029 243.997345 1845.339966 250.020493 2271.0 267.011627 2251.379883 267.047333 5964.379883 268.129913 9314.719727 268.263763 7610.350098 270.228271 1614.109985 300.181305 1745.819946 313.050903 4857.459961 313.187103 25702.859375 313.229523 3020.610107 313.321075 4292.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016284886 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(13(19)20)15-12(18)9(4)14-11(17)6-8(3)16/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=XQWSGEUXTVWRCL-AGROOBSYSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284886 SCANS=6980 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284888 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(13(19)20)15-12(18)9(4)14-11(17)6-8(3)16/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=XQWSGEUXTVWRCL-AGROOBSYSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284888 SCANS=6981 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016284890 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284890 SCANS=6982 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284892 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284892 SCANS=6983 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284894 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284894 SCANS=6984 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284897 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284897 SCANS=6985 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284899 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_227.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284899 SCANS=6986 53.87434 1366.01001 59.890869 1312.439941 72.014236 1486.97998 79.677193 1375.829956 84.081398 7312.77002 86.097 12561.349609 91.054863 25270.189453 95.049606 11618.330078 101.62056 1600.589966 102.007179 1829.680054 103.054604 2009.72998 103.302452 1786.660034 107.049561 1957.079956 118.065811 1556.859985 119.049454 61180.621094 121.065041 1666.369995 123.044296 92484.398438 130.086548 2225.379883 132.101257 1880.469971 136.07579 301940.625 147.044144 46567.089844 147.113464 1983.0 158.026108 2768.379883 165.054688 274177.53125 172.075806 6061.830078 175.052353 3040.110107 176.037064 3878.649902 182.081268 280359.59375 186.021332 3600.47998 188.03656 3015.879883 189.101898 3141.97998 200.071106 4794.209961 204.031754 6845.200195 217.097504 2108.610107 232.02832 2694.060059 247.042969 2225.669922 271.109314 3279.97998 278.336487 1853.599976 289.122345 10202.639648 299.104706 4092.98999 313.2901 1749.209961 317.115479 30819.140625 346.175293 5045.540039 363.202332 4975.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016284901 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)19-9-5-3-7-12(17)15(22)20-10-6-4-8-13(18)16(23)24/h12-13H,1,3-10,17-18H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=OXAZKTCWQLAYDY-STQMWFEESA-N PUBMED=AP_227.mzML:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284901 SCANS=6987 56.407452 1312.349976 58.066151 1659.109985 60.982712 1372.359985 65.673477 1173.880005 66.327347 1202.839966 66.733833 1378.449951 70.065918 9209.929688 86.097122 9778.389648 87.100838 1791.349976 98.096878 6409.100098 103.796288 1452.25 112.087067 4629.040039 114.055397 2907.75 125.071136 3754.870117 129.102417 17703.460938 142.086349 105196.023438 144.081009 3697.919922 145.083954 3965.75 149.936707 1910.97998 153.101791 1646.199951 166.097488 4556.629883 168.112976 8090.319824 169.096222 1595.030029 169.116241 6216.700195 181.096756 3996.939941 199.243378 1663.02002 214.067001 1974.47998 215.140335 2328.340088 227.121323 1106.75 227.138962 50788.121094 272.196808 112425.398438 298.173309 10044.620117 343.148376 2752.48999 343.232941 15859.69043 345.275574 1656.319946 END IONS BEGIN IONS TITLE=CCMSLIB00016284903 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)20-13(8-3-5-9-17)15(22)19-10-6-4-7-12(18)16(23)24/h12-13H,1,3-10,17-18H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=ASLYAAGADOFRRP-STQMWFEESA-N PUBMED=AP_227.mzML:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284903 SCANS=6988 56.407452 1312.349976 58.066151 1659.109985 60.982712 1372.359985 65.673477 1173.880005 66.327347 1202.839966 66.733833 1378.449951 70.065918 9209.929688 86.097122 9778.389648 87.100838 1791.349976 98.096878 6409.100098 103.796288 1452.25 112.087067 4629.040039 114.055397 2907.75 125.071136 3754.870117 129.102417 17703.460938 142.086349 105196.023438 144.081009 3697.919922 145.083954 3965.75 149.936707 1910.97998 153.101791 1646.199951 166.097488 4556.629883 168.112976 8090.319824 169.096222 1595.030029 169.116241 6216.700195 181.096756 3996.939941 199.243378 1663.02002 214.067001 1974.47998 215.140335 2328.340088 227.121323 1106.75 227.138962 50788.121094 272.196808 112425.398438 298.173309 10044.620117 343.148376 2752.48999 343.232941 15859.69043 345.275574 1656.319946 END IONS BEGIN IONS TITLE=CCMSLIB00016284906 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_227.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284906 SCANS=6989 51.02401 6272.220215 51.409142 3552.290039 51.562149 3981.590088 53.039879 4491.25 53.686211 3882.159912 62.235439 3872.560059 62.301029 3930.620117 74.183258 3395.919922 77.039726 20591.890625 79.05484 40166.230469 79.232483 4125.399902 91.054733 43071.378906 92.546806 11583.55957 92.790199 4415.180176 93.070473 75305.523438 95.049423 22899.339844 103.054657 483850.59375 105.045319 8629.69043 107.049507 133024.953125 114.171852 5083.290039 118.065193 6222.790039 119.073509 8128.649902 120.081047 10200248.0 121.065033 5160.680176 131.04921 288618.40625 148.075439 9173.570312 149.059784 250455.375 164.514771 4368.149902 166.086258 5163959.5 305.852448 4893.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016284908 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_227.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284908 SCANS=6990 51.20554 1233.560059 64.491867 1207.810059 115.785179 1351.920044 118.777206 1351.680054 120.080971 4144.890137 166.085892 2771.330078 176.676437 1563.800049 188.068192 77858.4375 368.246338 1509.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016284910 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-methionine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-25-21-20-22-27(32)30(36)34-28(31(37)38)24-26-39-2/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/b11-10-/t27-,28-/m0/s1 INCHIAUX=VKKZFEUAFIOBFW-FOJSFJRRSA-N PUBMED=AP_227.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284910 SCANS=6991 55.187229 1803.079956 63.561329 1783.02002 64.594978 1868.640015 67.055153 2126.76001 68.050148 2785.830078 72.216263 2043.699951 79.054901 2800.669922 81.070534 6448.25 83.060928 14513.269531 83.086143 2842.929932 87.258278 2263.76001 87.324913 2204.409912 91.054764 4838.240234 93.070511 7839.22998 95.060951 304158.5625 95.08593 8724.080078 105.070229 9180.429688 107.085953 14436.540039 111.080933 3325.909912 112.087334 525671.25 118.462784 2514.169922 119.085747 14412.790039 121.101669 13629.490234 131.085846 10587.410156 133.10083 10746.110352 135.116959 8893.799805 137.095718 2372.899902 138.065857 13129.950195 142.674011 2074.090088 143.085678 6475.290039 145.101532 12583.139648 147.117004 12342.530273 149.132095 5470.240234 155.08551 3629.629883 157.101593 7683.319824 159.116776 11860.860352 161.132401 13074.200195 169.101471 5163.47998 171.117386 10976.209961 173.132568 24565.339844 175.148331 7975.529785 183.117645 3828.0 185.132797 7121.75 187.14801 11209.730469 189.127228 4731.140137 189.163513 4197.410156 197.132263 12916.94043 199.149094 18360.669922 201.163162 13148.839844 211.147781 5498.549805 213.164108 9817.30957 215.143158 13335.450195 215.179077 4115.810059 217.158981 3842.550049 225.163879 8865.589844 227.179199 3279.800049 229.159714 6341.990234 238.006805 2517.909912 239.180267 3692.25 243.174347 4146.970215 243.711029 2336.47998 265.195312 3533.090088 267.213043 2817.659912 281.224609 11447.55957 283.242279 30541.449219 307.240723 16092.780273 325.252136 20554.660156 364.962738 2563.77002 418.321716 58934.5 436.332275 331335.875 454.341919 57354.480469 534.407166 7818.029785 552.326294 3184.850098 552.416016 252990.890625 570.426575 665982.75 END IONS BEGIN IONS TITLE=CCMSLIB00016284912 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-glutamine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)26-19(2)23(30)27-22(29)18-17-20(25)24(31)32/h19-20H,3-18,25H2,1-2H3,(H,26,28)(H,31,32)(H,27,29,30)/t19-,20-/m0/s1 INCHIAUX=ZIGREPRHGQGCDM-PMACEKPBSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284912 SCANS=6992 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016284915 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(13(18)19)15-12(17)9(3)14-11(16)5-6-20-4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MZTZZCDWPOZVSO-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284915 SCANS=6993 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284917 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(13(18)19)15-12(17)9(3)14-11(16)5-6-20-4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MZTZZCDWPOZVSO-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284917 SCANS=6994 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016284919 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284919 SCANS=6995 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284921 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284921 SCANS=6996 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284923 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-glutamine_L-alanine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)27-22(29)18-17-20(25)23(30)26-19(2)24(31)32/h19-20H,3-18,25H2,1-2H3,(H,26,30)(H,31,32)(H,27,28,29)/t19-,20-/m0/s1 INCHIAUX=OEVHKKNWHWESNN-PMACEKPBSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284923 SCANS=6997 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016284925 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(13(18)19)15-12(17)9(3)14-10(16)6-7-20-4/h8-9,11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=GYRKHUMCHSSAOK-QXEWZRGKSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284925 SCANS=6998 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284927 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(13(18)19)15-12(17)9(3)14-10(16)6-7-20-4/h8-9,11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=GYRKHUMCHSSAOK-QXEWZRGKSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284927 SCANS=6999 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016284929 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284929 SCANS=7000 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284932 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284932 SCANS=7001 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284933 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284933 SCANS=7002 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284935 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284935 SCANS=7003 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284938 PEPMASS=679.634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_227.mzML:scan:3570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284938 SCANS=7004 54.957901 1952.430054 56.091702 1878.0 59.822369 1701.23999 72.045021 8119.669922 74.097214 12417.519531 79.791672 2224.939941 99.903954 1876.560059 100.076088 27150.419922 135.236542 1909.849976 142.122803 8088.47998 146.403244 2210.939941 147.118256 2359.129883 156.138474 6544.419922 170.153381 3198.790039 184.169952 2682.780029 205.091614 2197.330078 242.247467 2684.919922 256.205688 2269.52002 336.325592 155723.84375 350.341583 8091.97998 662.75116 2324.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016284940 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_227.mzML:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284940 SCANS=7005 55.05513 1775.310059 74.006447 2045.47998 74.024223 2580.689941 95.346642 1474.569946 117.238152 1303.949951 119.091293 1405.349976 120.011681 4262.640137 120.995659 3761.300049 122.027496 6625.910156 128.070831 6357.169922 128.182449 1297.72998 151.98349 5387.259766 153.998627 2737.389893 156.047745 5818.430176 156.065125 2371.879883 170.080948 2360.919922 177.998993 1702.099976 202.053314 46609.839844 204.069641 8065.430176 241.031631 8869.0 323.071808 2630.0 END IONS BEGIN IONS TITLE=CCMSLIB00016284942 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)20-9-5-3-7-13(18)16(23)21-10-6-4-8-14(19)17(24)25/h12-14H,3-11,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRCVAZOJQMZKNG-KBPBESRZSA-N PUBMED=AP_227.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284942 SCANS=7006 54.149311 1538.959961 56.013962 4540.299805 58.066029 59059.480469 67.632294 1671.130005 69.07061 14162.509766 74.024391 12853.700195 83.145554 1899.569946 84.04483 5200.779785 84.076599 3741.870117 84.081398 53170.191406 86.060379 2187.25 86.097054 115206.710938 88.039726 2045.560059 102.055397 75398.6875 103.123703 3395.389893 112.076134 11504.400391 114.128052 9045.889648 116.070297 2221.01001 129.102356 1954970.125 130.086365 61134.929688 130.095657 4077.810059 147.113022 3879.439941 158.117554 804863.1875 174.1604 7020.049805 185.128479 10113.129883 186.099136 1744.099976 186.112427 127502.023438 231.170197 249299.78125 231.603195 1931.959961 247.171677 1799.030029 256.28421 2025.930054 257.148743 2203.889893 314.206421 2556.639893 359.265228 82075.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016284944 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284944 SCANS=7007 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284946 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284946 SCANS=7008 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284948 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-glutamine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H45N3O5/c1-17(2)13-11-9-7-5-6-8-10-12-14-20(28)26-21(29)16-15-19(25)23(30)27-22(18(3)4)24(31)32/h17-19,22H,5-16,25H2,1-4H3,(H,27,30)(H,31,32)(H,26,28,29)/t19-,22-/m0/s1 INCHIAUX=CGQJKOPMURJZMO-UGKGYDQZSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284948 SCANS=7009 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016284950 PEPMASS=313.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_227.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284950 SCANS=7010 55.461868 1316.040039 58.065899 5755.529785 69.872841 1299.709961 72.419243 1258.579956 74.006691 16962.710938 84.081612 1445.560059 86.097076 74608.0625 91.054802 15459.790039 92.017128 9209.389648 92.426567 1645.459961 95.049507 5089.680176 105.978432 1492.930054 119.049469 37866.601562 120.011688 27077.490234 121.298897 1403.079956 122.027237 4867.669922 123.044327 55866.660156 129.102524 15778.089844 131.993912 4619.660156 132.102097 36413.929688 136.006134 3511.310059 136.07579 170917.609375 141.998108 1588.22998 144.013504 8907.639648 144.997147 3370.389893 146.026566 2392.620117 147.044006 26931.289062 148.043091 8186.930176 159.952301 2350.060059 164.001068 21294.240234 164.037811 2376.350098 165.054688 150748.765625 169.097321 19380.830078 177.962692 3802.379883 177.998749 13077.150391 182.081253 133371.890625 192.032486 56370.679688 194.048325 11979.700195 205.993835 3769.969971 214.091949 1873.119995 214.15477 40777.128906 214.173859 2827.850098 225.171249 2187.26001 240.231705 2415.780029 243.997345 1845.339966 250.020493 2271.0 267.011627 2251.379883 267.047333 5964.379883 268.129913 9314.719727 268.263763 7610.350098 270.228271 1614.109985 300.181305 1745.819946 313.050903 4857.459961 313.187103 25702.859375 313.229523 3020.610107 313.321075 4292.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016284953 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_227.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284953 SCANS=7011 53.87434 1366.01001 59.890869 1312.439941 72.014236 1486.97998 79.677193 1375.829956 84.081398 7312.77002 86.097 12561.349609 91.054863 25270.189453 95.049606 11618.330078 101.62056 1600.589966 102.007179 1829.680054 103.054604 2009.72998 103.302452 1786.660034 107.049561 1957.079956 118.065811 1556.859985 119.049454 61180.621094 121.065041 1666.369995 123.044296 92484.398438 130.086548 2225.379883 132.101257 1880.469971 136.07579 301940.625 147.044144 46567.089844 147.113464 1983.0 158.026108 2768.379883 165.054688 274177.53125 172.075806 6061.830078 175.052353 3040.110107 176.037064 3878.649902 182.081268 280359.59375 186.021332 3600.47998 188.03656 3015.879883 189.101898 3141.97998 200.071106 4794.209961 204.031754 6845.200195 217.097504 2108.610107 232.02832 2694.060059 247.042969 2225.669922 271.109314 3279.97998 278.336487 1853.599976 289.122345 10202.639648 299.104706 4092.98999 313.2901 1749.209961 317.115479 30819.140625 346.175293 5045.540039 363.202332 4975.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016284955 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_227.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284955 SCANS=7012 51.0448 1185.800049 58.066059 12156.519531 69.070686 4953.649902 75.609413 1293.930054 83.061272 1871.0 84.045067 4439.379883 84.081444 5313.879883 85.668198 1789.560059 86.097076 400044.5 87.100311 13632.709961 88.103752 3351.25 106.049072 2086.370117 109.07666 1497.969971 112.03994 3710.919922 123.092201 1629.660034 127.086617 4560.629883 129.102097 6032.990234 130.742737 1644.619995 132.102051 292593.375 138.102493 6426.640137 140.034195 14016.330078 140.081528 4160.0 152.118057 4414.839844 154.09729 6976.439941 155.081207 5505.580078 158.044708 23803.449219 166.097855 14202.179688 166.133911 33082.429688 167.105576 10633.349609 167.137512 3012.590088 168.10463 1430.319946 168.14032 2748.699951 194.128983 24675.939453 194.867401 1688.790039 195.132736 2636.590088 196.133362 3237.909912 203.738876 1486.099976 215.140015 3101.889893 216.132217 24490.490234 218.150269 8039.370117 242.132095 1830.98999 243.134995 20867.099609 244.127335 247163.03125 289.186035 106972.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016284957 PEPMASS=538.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-arginine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H55N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(35)33-24(20-19-22-32-29(30)31)27(36)34-26(23(2)3)28(37)38/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,33,35)(H,34,36)(H,37,38)(H4,30,31,32)/b12-11-/t24-,26-/m0/s1 INCHIAUX=JCIQYUITMXANGC-JYLPGNDYSA-N PUBMED=AP_227.mzML:scan:3222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284957 SCANS=7013 57.070801 2924.080078 81.655983 1751.069946 84.767418 1980.859985 89.060272 4946.02002 95.060898 5305.649902 121.179283 2191.060059 133.086243 6281.97998 138.066193 15745.009766 144.080612 6112.0 159.831619 1783.98999 184.107864 15972.259766 283.263031 217490.5 321.418335 2346.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016284959 PEPMASS=231.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_227.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284959 SCANS=7014 58.065899 3479.600098 69.070778 2309.429932 70.029404 2659.540039 70.06601 14260.730469 72.081543 1424.199951 74.024338 3235.330078 83.060883 1272.359985 84.081383 14642.339844 86.060753 1682.630005 86.097137 72389.328125 88.040047 6615.620117 95.049797 1508.109985 100.076447 2997.169922 103.123543 3912.669922 112.112343 4884.890137 114.055367 2393.959961 116.070999 52293.019531 125.071037 3424.25 127.182297 1179.280029 129.102295 16770.789062 129.138901 2863.51001 132.102173 34965.570312 141.000549 1710.880005 156.149704 9604.509766 158.027069 6822.549805 158.129883 2015.439941 168.113007 13542.19043 171.07637 6896.049805 185.092087 23562.039062 186.054642 3129.649902 186.123749 7845.049805 195.306 1265.670044 196.060455 14366.910156 204.065353 1506.209961 213.087509 4422.959961 213.171188 9933.240234 213.209061 1552.76001 214.050308 3438.47998 214.070816 2047.030029 214.09108 1854.930054 231.077179 1990.23999 231.097809 16931.029297 231.182007 2774.330078 231.219131 5703.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016284961 PEPMASS=538.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C INCHI=InChI=1S/C29H55N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(35)34-26(23(2)3)27(36)33-24(28(37)38)20-19-22-32-29(30)31/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)(H4,30,31,32)/b12-11-/t24-,26-/m0/s1 INCHIAUX=MEISQMQOBGWCHE-JYLPGNDYSA-N PUBMED=AP_227.mzML:scan:3222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284961 SCANS=7015 57.070801 2924.080078 81.655983 1751.069946 84.767418 1980.859985 89.060272 4946.02002 95.060898 5305.649902 121.179283 2191.060059 133.086243 6281.97998 138.066193 15745.009766 144.080612 6112.0 159.831619 1783.98999 184.107864 15972.259766 283.263031 217490.5 321.418335 2346.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016284963 PEPMASS=509.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O5/c1-4-5-6-13-17-24(32)18-14-11-9-7-8-10-12-15-20-27(33)31-21-16-19-26(31)28(34)30-25(29(35)36)22-23(2)3/h11,14,23-26,32H,4-10,12-13,15-22H2,1-3H3,(H,30,34)(H,35,36)/b14-11-/t24-,25+,26+/m1/s1 INCHIAUX=GUHYSCBGJDGEFJ-MWCQQRGMSA-N PUBMED=AP_227.mzML:scan:3111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284963 SCANS=7016 56.980431 2172.0 60.8423 1913.609985 62.024361 6153.959961 67.054993 8705.94043 69.070503 3175.72998 71.086304 3716.120117 71.486816 2165.340088 79.054962 6740.410156 81.070541 28811.339844 83.086143 9085.129883 84.244797 2176.040039 88.112717 31379.210938 91.054741 5583.02002 92.54763 3790.199951 93.070396 35880.480469 95.049667 2434.179932 95.086021 38773.871094 97.100922 3144.139893 105.070267 26234.580078 107.085861 44148.269531 109.101624 37606.839844 111.080994 3123.449951 117.069923 4515.939941 119.085983 33446.148438 120.080856 2864.790039 121.101341 69771.929688 123.116867 8798.94043 131.085526 8898.389648 132.10202 190260.921875 133.101303 37074.339844 135.080643 6177.350098 135.116791 56237.609375 143.085281 3518.169922 144.080887 9569.370117 145.101074 21172.080078 147.116821 65184.351562 149.09639 5794.609863 149.132568 45162.660156 151.111542 2868.26001 153.090973 8728.469727 157.101364 8560.759766 159.116577 25984.230469 161.095215 3114.070068 161.132416 60582.410156 163.111618 8734.769531 163.148026 33182.289062 167.106674 17367.769531 169.101166 4960.620117 171.117538 15583.160156 173.132339 43244.5 175.112045 4287.459961 175.148056 43610.480469 177.127518 4753.970215 177.16362 7392.700195 179.106766 10906.599609 181.122101 27303.410156 183.11795 3919.77002 185.131866 11523.980469 187.148239 25105.070312 189.127289 5225.629883 189.16394 23725.769531 191.143295 3580.75 193.122498 14099.429688 195.13768 7686.220215 197.132782 9167.379883 199.147675 7724.240234 201.163788 36882.609375 203.141495 4882.089844 203.179428 5782.700195 207.13765 13378.049805 209.153976 6461.779785 211.148178 9892.269531 213.164169 7073.899902 215.143219 12251.070312 215.179245 39905.070312 217.157639 3444.439941 217.194901 3383.949951 221.15451 13701.080078 225.163513 7553.350098 227.179398 9225.990234 229.158676 10628.929688 229.195511 7721.819824 231.175049 4485.72998 233.153473 30413.429688 235.168381 11967.200195 243.17395 4644.220215 243.211319 3453.360107 247.169708 36150.511719 249.184616 22030.859375 251.179626 5407.75 261.184692 24333.650391 267.211029 5904.629883 269.190094 3289.540039 275.202118 4902.470215 281.226807 13153.830078 283.2099 4545.25 283.24176 73375.65625 287.200592 7645.990234 297.257141 10948.780273 307.24176 67696.203125 325.252502 161072.765625 343.263 686967.625 459.256622 3176.139893 509.331177 9627.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016284965 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284965 SCANS=7017 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016284967 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284967 SCANS=7018 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016284969 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_227.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284969 SCANS=7019 51.0448 1185.800049 58.066059 12156.519531 69.070686 4953.649902 75.609413 1293.930054 83.061272 1871.0 84.045067 4439.379883 84.081444 5313.879883 85.668198 1789.560059 86.097076 400044.5 87.100311 13632.709961 88.103752 3351.25 106.049072 2086.370117 109.07666 1497.969971 112.03994 3710.919922 123.092201 1629.660034 127.086617 4560.629883 129.102097 6032.990234 130.742737 1644.619995 132.102051 292593.375 138.102493 6426.640137 140.034195 14016.330078 140.081528 4160.0 152.118057 4414.839844 154.09729 6976.439941 155.081207 5505.580078 158.044708 23803.449219 166.097855 14202.179688 166.133911 33082.429688 167.105576 10633.349609 167.137512 3012.590088 168.10463 1430.319946 168.14032 2748.699951 194.128983 24675.939453 194.867401 1688.790039 195.132736 2636.590088 196.133362 3237.909912 203.738876 1486.099976 215.140015 3101.889893 216.132217 24490.490234 218.150269 8039.370117 242.132095 1830.98999 243.134995 20867.099609 244.127335 247163.03125 289.186035 106972.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016284972 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284972 SCANS=7020 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284974 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284974 SCANS=7021 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284976 PEPMASS=265.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)NCC(=O)O INCHI=InChI=1S/C9H16N2O5S/c1-5(12)2-7(13)11-6(4-17)9(16)10-3-8(14)15/h5-6,12,17H,2-4H2,1H3,(H,10,16)(H,11,13)(H,14,15)/t5?,6-/m0/s1 INCHIAUX=KKEYNQWBJJLQFP-GDVGLLTNSA-N PUBMED=AP_227.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284976 SCANS=7022 56.05027 5708.660156 61.011429 5026.339844 63.171211 1061.680054 70.029427 5504.810059 73.314636 981.25 74.024406 3244.590088 75.156754 1255.459961 76.590668 1157.609985 87.026894 1778.170044 88.040108 12694.900391 102.055038 1462.02002 104.053337 19111.679688 111.055397 1801.030029 123.397102 1299.400024 124.039337 3087.040039 126.055237 2375.320068 127.074753 1210.619995 132.0112 3205.23999 133.031906 19707.029297 136.039383 2484.780029 144.065048 1335.319946 146.059311 2175.899902 150.058472 37060.089844 153.06604 2830.899902 154.050262 5647.100098 157.060349 3743.889893 159.058792 5575.879883 162.054932 3128.919922 171.076523 25049.310547 174.054855 2044.150024 175.984131 3140.98999 182.044876 6846.02002 184.043015 5356.759766 191.080994 1823.23999 199.071091 2421.530029 202.053558 3197.320068 205.064041 1962.26001 217.082733 4027.179932 219.080078 11527.089844 230.04805 3838.01001 239.544876 1255.839966 265.031555 1683.199951 265.083679 3588.540039 265.20224 2526.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016284978 PEPMASS=679.634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_227.mzML:scan:3570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284978 SCANS=7023 54.957901 1952.430054 56.091702 1878.0 59.822369 1701.23999 72.045021 8119.669922 74.097214 12417.519531 79.791672 2224.939941 99.903954 1876.560059 100.076088 27150.419922 135.236542 1909.849976 142.122803 8088.47998 146.403244 2210.939941 147.118256 2359.129883 156.138474 6544.419922 170.153381 3198.790039 184.169952 2682.780029 205.091614 2197.330078 242.247467 2684.919922 256.205688 2269.52002 336.325592 155723.84375 350.341583 8091.97998 662.75116 2324.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016284980 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_227.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284980 SCANS=7024 53.87434 1366.01001 59.890869 1312.439941 72.014236 1486.97998 79.677193 1375.829956 84.081398 7312.77002 86.097 12561.349609 91.054863 25270.189453 95.049606 11618.330078 101.62056 1600.589966 102.007179 1829.680054 103.054604 2009.72998 103.302452 1786.660034 107.049561 1957.079956 118.065811 1556.859985 119.049454 61180.621094 121.065041 1666.369995 123.044296 92484.398438 130.086548 2225.379883 132.101257 1880.469971 136.07579 301940.625 147.044144 46567.089844 147.113464 1983.0 158.026108 2768.379883 165.054688 274177.53125 172.075806 6061.830078 175.052353 3040.110107 176.037064 3878.649902 182.081268 280359.59375 186.021332 3600.47998 188.03656 3015.879883 189.101898 3141.97998 200.071106 4794.209961 204.031754 6845.200195 217.097504 2108.610107 232.02832 2694.060059 247.042969 2225.669922 271.109314 3279.97998 278.336487 1853.599976 289.122345 10202.639648 299.104706 4092.98999 313.2901 1749.209961 317.115479 30819.140625 346.175293 5045.540039 363.202332 4975.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016284982 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284982 SCANS=7025 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284984 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284984 SCANS=7026 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284986 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-glutamine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H45N3O5/c1-17(2)13-11-9-7-5-6-8-10-12-14-21(29)26-19(15-16-20(25)28)23(30)27-22(18(3)4)24(31)32/h17-19,22H,5-16H2,1-4H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t19-,22-/m0/s1 INCHIAUX=OYQXHLKDDBGASO-UGKGYDQZSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284986 SCANS=7027 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016284988 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284988 SCANS=7028 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016284990 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284990 SCANS=7029 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016284992 PEPMASS=231.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C10H18N2O4/c1-6(2)4-8(13)12-7(3)10(16)11-5-9(14)15/h6-7H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15)/t7-/m0/s1 INCHIAUX=GMZGAKMFFDFUCZ-ZETCQYMHSA-N PUBMED=AP_227.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284992 SCANS=7030 57.186409 1165.339966 58.06604 16465.609375 59.443989 1230.599976 61.93298 1167.310059 65.741661 1525.800049 70.065948 283956.375 72.081573 2909.850098 83.061081 11031.030273 84.081383 10869.910156 85.076859 2779.570068 86.06076 4714.680176 86.097099 141871.75 88.040024 6699.339844 101.071564 3296.23999 103.123428 46239.878906 111.092407 4016.889893 112.112549 9635.639648 113.071182 2203.879883 116.070969 1164516.625 125.070641 4129.259766 129.066116 20409.210938 129.102402 45893.179688 129.138809 9906.030273 132.102066 1942.23999 133.145844 1481.290039 140.118225 11951.370117 141.000809 3881.22998 156.149582 10712.709961 157.13327 5083.509766 158.026932 5128.319824 158.128784 12205.389648 168.113129 179206.390625 171.076431 5764.560059 185.092102 6877.02002 186.123764 74662.773438 196.060623 18150.029297 213.086761 2810.72998 213.17099 105042.570312 213.205963 6484.959961 214.070847 1879.77002 214.089737 2982.149902 231.098129 11762.730469 231.134476 2019.930054 231.160507 1852.75 231.182007 25641.619141 231.21756 4228.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016284994 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_227.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284994 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284994 SCANS=7031 51.0448 1185.800049 58.066059 12156.519531 69.070686 4953.649902 75.609413 1293.930054 83.061272 1871.0 84.045067 4439.379883 84.081444 5313.879883 85.668198 1789.560059 86.097076 400044.5 87.100311 13632.709961 88.103752 3351.25 106.049072 2086.370117 109.07666 1497.969971 112.03994 3710.919922 123.092201 1629.660034 127.086617 4560.629883 129.102097 6032.990234 130.742737 1644.619995 132.102051 292593.375 138.102493 6426.640137 140.034195 14016.330078 140.081528 4160.0 152.118057 4414.839844 154.09729 6976.439941 155.081207 5505.580078 158.044708 23803.449219 166.097855 14202.179688 166.133911 33082.429688 167.105576 10633.349609 167.137512 3012.590088 168.10463 1430.319946 168.14032 2748.699951 194.128983 24675.939453 194.867401 1688.790039 195.132736 2636.590088 196.133362 3237.909912 203.738876 1486.099976 215.140015 3101.889893 216.132217 24490.490234 218.150269 8039.370117 242.132095 1830.98999 243.134995 20867.099609 244.127335 247163.03125 289.186035 106972.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016284996 PEPMASS=538.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-arginine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C)C(=N)N INCHI=InChI=1S/C29H55N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(35)34(29(31)32)22-19-20-24(30)27(36)33-26(23(2)3)28(37)38/h11-12,23-24,26H,4-10,13-22,30H2,1-3H3,(H3,31,32)(H,33,36)(H,37,38)/b12-11-/t24-,26-/m0/s1 INCHIAUX=MCVHAOJOYFFZAR-JYLPGNDYSA-N PUBMED=AP_227.mzML:scan:3222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284996 SCANS=7032 57.070801 2924.080078 81.655983 1751.069946 84.767418 1980.859985 89.060272 4946.02002 95.060898 5305.649902 121.179283 2191.060059 133.086243 6281.97998 138.066193 15745.009766 144.080612 6112.0 159.831619 1783.98999 184.107864 15972.259766 283.263031 217490.5 321.418335 2346.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016284999 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)20-10-6-4-7-13(19)16(23)21-14(17(24)25)8-3-5-9-18/h12-14H,3-11,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=QTSWMDJUTHFRCL-KBPBESRZSA-N PUBMED=AP_227.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016284999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016284999 SCANS=7033 54.149311 1538.959961 56.013962 4540.299805 58.066029 59059.480469 67.632294 1671.130005 69.07061 14162.509766 74.024391 12853.700195 83.145554 1899.569946 84.04483 5200.779785 84.076599 3741.870117 84.081398 53170.191406 86.060379 2187.25 86.097054 115206.710938 88.039726 2045.560059 102.055397 75398.6875 103.123703 3395.389893 112.076134 11504.400391 114.128052 9045.889648 116.070297 2221.01001 129.102356 1954970.125 130.086365 61134.929688 130.095657 4077.810059 147.113022 3879.439941 158.117554 804863.1875 174.1604 7020.049805 185.128479 10113.129883 186.099136 1744.099976 186.112427 127502.023438 231.170197 249299.78125 231.603195 1931.959961 247.171677 1799.030029 256.28421 2025.930054 257.148743 2203.889893 314.206421 2556.639893 359.265228 82075.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016285001 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_glycine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(2)3-8(14)12-7(5-13)10(17)11-4-9(15)16/h6-7,13H,3-5H2,1-2H3,(H,11,17)(H,12,14)(H,15,16)/t7-/m1/s1 INCHIAUX=OGLSJZUEFSFFCR-SSDOTTSWSA-N PUBMED=AP_227.mzML:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285001 SCANS=7034 50.849949 1026.579956 52.49844 1114.800049 55.379829 965.26001 60.002312 996.25 60.496639 1224.329956 61.27634 1293.060059 69.070587 1585.219971 70.029617 1644.22998 70.742493 1210.819946 74.024246 1281.609985 81.294647 1096.0 86.097076 21357.810547 88.039886 10022.549805 100.112633 2360.699951 110.023987 2246.51001 113.107422 2302.47998 132.101944 17518.0 141.102417 6500.330078 142.086243 1375.790039 143.027374 1208.609985 155.117462 2335.75 166.086533 5721.029785 183.112427 2321.25 184.096878 1234.670044 187.107956 3936.419922 201.105057 1526.77002 201.123291 26215.730469 212.091599 5606.790039 229.118637 2462.860107 246.600784 1418.339966 247.141815 2333.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016285003 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)22-13-8-11-17(22)19(24)21-16(20(25)26)14-15-9-6-4-7-10-15/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=DQORURXXOAAQJN-IRXDYDNUSA-N PUBMED=AP_227.mzML:scan:1595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285003 SCANS=7035 59.295219 1402.01001 59.932449 1342.329956 86.727127 1391.780029 90.977287 14351.849609 92.553093 1607.920044 103.054771 2915.949951 119.073318 2478.879883 120.0811 48954.238281 121.065048 31008.880859 125.107246 2287.0 138.09169 12259.580078 146.060043 6702.27002 148.112 16153.669922 164.06987 2719.199951 188.034393 4540.339844 192.101868 68563.0 220.934357 16063.980469 244.225601 1501.959961 273.122894 2271.959961 286.247711 1466.25 357.192841 2504.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016285005 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_glycine_L-asparagine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCC(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)26-19-23(30)27-22(29)18-20(25)24(31)32/h20H,2-19,25H2,1H3,(H,26,28)(H,31,32)(H,27,29,30)/t20-/m0/s1 INCHIAUX=SYUSWWYDYKNYOU-FQEVSTJZSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285005 SCANS=7036 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016285007 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_glycine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(2)3-8(14)12-7(5-13)10(17)11-4-9(15)16/h6-7,13H,3-5H2,1-2H3,(H,11,17)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=OGLSJZUEFSFFCR-ZETCQYMHSA-N PUBMED=AP_227.mzML:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285007 SCANS=7037 50.849949 1026.579956 52.49844 1114.800049 55.379829 965.26001 60.002312 996.25 60.496639 1224.329956 61.27634 1293.060059 69.070587 1585.219971 70.029617 1644.22998 70.742493 1210.819946 74.024246 1281.609985 81.294647 1096.0 86.097076 21357.810547 88.039886 10022.549805 100.112633 2360.699951 110.023987 2246.51001 113.107422 2302.47998 132.101944 17518.0 141.102417 6500.330078 142.086243 1375.790039 143.027374 1208.609985 155.117462 2335.75 166.086533 5721.029785 183.112427 2321.25 184.096878 1234.670044 187.107956 3936.419922 201.105057 1526.77002 201.123291 26215.730469 212.091599 5606.790039 229.118637 2462.860107 246.600784 1418.339966 247.141815 2333.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016285010 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_227.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285010 SCANS=7038 51.02401 6272.220215 51.409142 3552.290039 51.562149 3981.590088 53.039879 4491.25 53.686211 3882.159912 62.235439 3872.560059 62.301029 3930.620117 74.183258 3395.919922 77.039726 20591.890625 79.05484 40166.230469 79.232483 4125.399902 91.054733 43071.378906 92.546806 11583.55957 92.790199 4415.180176 93.070473 75305.523438 95.049423 22899.339844 103.054657 483850.59375 105.045319 8629.69043 107.049507 133024.953125 114.171852 5083.290039 118.065193 6222.790039 119.073509 8128.649902 120.081047 10200248.0 121.065033 5160.680176 131.04921 288618.40625 148.075439 9173.570312 149.059784 250455.375 164.514771 4368.149902 166.086258 5163959.5 305.852448 4893.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016285012 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_227.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285012 SCANS=7039 51.20554 1233.560059 64.491867 1207.810059 115.785179 1351.920044 118.777206 1351.680054 120.080971 4144.890137 166.085892 2771.330078 176.676437 1563.800049 188.068192 77858.4375 368.246338 1509.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016285014 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285014 SCANS=7040 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016285016 PEPMASS=679.634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_227.mzML:scan:3570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285016 SCANS=7041 54.957901 1952.430054 56.091702 1878.0 59.822369 1701.23999 72.045021 8119.669922 74.097214 12417.519531 79.791672 2224.939941 99.903954 1876.560059 100.076088 27150.419922 135.236542 1909.849976 142.122803 8088.47998 146.403244 2210.939941 147.118256 2359.129883 156.138474 6544.419922 170.153381 3198.790039 184.169952 2682.780029 205.091614 2197.330078 242.247467 2684.919922 256.205688 2269.52002 336.325592 155723.84375 350.341583 8091.97998 662.75116 2324.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016285018 PEPMASS=265.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)NCC(=O)O INCHI=InChI=1S/C9H16N2O5S/c1-16-3-2-7(12)11-6(5-17)9(15)10-4-8(13)14/h6,17H,2-5H2,1H3,(H,10,15)(H,11,12)(H,13,14)/t6-/m0/s1 INCHIAUX=UYUNWPIBBYDRNX-LURJTMIESA-N PUBMED=AP_227.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285018 SCANS=7042 56.05027 5708.660156 61.011429 5026.339844 63.171211 1061.680054 70.029427 5504.810059 73.314636 981.25 74.024406 3244.590088 75.156754 1255.459961 76.590668 1157.609985 87.026894 1778.170044 88.040108 12694.900391 102.055038 1462.02002 104.053337 19111.679688 111.055397 1801.030029 123.397102 1299.400024 124.039337 3087.040039 126.055237 2375.320068 127.074753 1210.619995 132.0112 3205.23999 133.031906 19707.029297 136.039383 2484.780029 144.065048 1335.319946 146.059311 2175.899902 150.058472 37060.089844 153.06604 2830.899902 154.050262 5647.100098 157.060349 3743.889893 159.058792 5575.879883 162.054932 3128.919922 171.076523 25049.310547 174.054855 2044.150024 175.984131 3140.98999 182.044876 6846.02002 184.043015 5356.759766 191.080994 1823.23999 199.071091 2421.530029 202.053558 3197.320068 205.064041 1962.26001 217.082733 4027.179932 219.080078 11527.089844 230.04805 3838.01001 239.544876 1255.839966 265.031555 1683.199951 265.083679 3588.540039 265.20224 2526.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016285020 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285020 SCANS=7043 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285022 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285022 SCANS=7044 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285024 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285024 SCANS=7045 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285026 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285026 SCANS=7046 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285029 PEPMASS=544.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-leucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C31H49N3O5/c1-4-5-6-7-8-9-10-11-12-13-18-28(35)30(37)33-26(19-22(2)3)29(36)34-27(31(38)39)20-23-21-32-25-17-15-14-16-24(23)25/h14-17,21-22,26-28,32,35H,4-13,18-20H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t26-,27-,28?/m0/s1 INCHIAUX=NWQXBKGYRFBRCM-ZLBDCPSSSA-N PUBMED=AP_227.mzML:scan:2909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285029 SCANS=7047 54.880489 4604.430176 65.662338 4393.02002 66.387199 5349.160156 67.054939 17050.199219 68.05024 37886.5 69.034203 9175.410156 69.070511 10346.950195 72.340714 4750.120117 73.872726 4640.470215 79.054878 31271.279297 81.045547 5987.72998 81.070587 42975.789062 83.061028 65172.480469 83.086281 13568.019531 86.660606 4927.299805 91.054848 30390.140625 93.070503 56012.75 93.79615 5212.220215 95.060928 869387.875 95.086067 64610.179688 105.043983 5734.370117 105.070389 69148.578125 107.085991 107518.890625 108.06826 13181.009766 109.065033 7672.830078 109.101486 65228.078125 111.081047 32874.289062 111.091797 32843.160156 112.087303 480094.0 117.070137 18214.099609 119.085831 77817.960938 121.101379 81168.367188 123.091888 469023.875 123.11718 15667.040039 129.070038 14598.80957 131.085754 56302.539062 133.101257 63514.261719 135.116714 65579.8125 137.096161 17722.960938 138.066467 27167.720703 139.050308 64706.199219 140.118042 71495.703125 143.085587 36478.320312 145.101196 86035.390625 147.116821 90109.328125 149.132645 42472.789062 155.081573 115888.546875 156.076782 223248.953125 157.101303 74027.648438 159.116776 91547.34375 161.095947 9418.429688 161.132355 72482.203125 163.148849 15844.870117 164.117645 6006.890137 166.097168 8101.180176 167.081512 441151.28125 169.100937 33338.519531 171.116745 90976.632812 173.097137 6808.080078 173.132599 104583.296875 175.112961 6089.299805 175.148117 45798.808594 181.100464 7253.740234 182.108551 12416.480469 183.116989 30287.460938 184.108063 2122748.25 185.132706 55807.300781 187.148087 67518.71875 189.127502 24618.669922 189.164047 28925.150391 195.117264 13478.219727 196.124756 6543.919922 197.132492 91755.65625 199.148163 91643.742188 201.16394 77108.851562 203.143326 18083.169922 203.178818 6206.189941 209.133194 12541.660156 210.087662 14783.80957 210.279831 6396.560059 211.148239 35543.410156 213.164108 62402.519531 215.143188 87844.046875 215.178772 29219.769531 217.158844 22226.810547 225.163528 59301.878906 226.1185 8153.709961 227.179596 24295.449219 229.158371 35019.039062 231.175949 13211.75 236.138519 8034.589844 237.163574 16994.359375 239.179077 13001.280273 241.194229 9863.75 243.174347 27838.710938 251.179321 22874.259766 253.195496 8665.009766 257.190643 10128.379883 265.195221 17017.300781 267.210541 26777.070312 269.189178 7567.839844 281.226379 43072.140625 283.2099 12201.540039 283.241699 153212.53125 292.167999 7828.689941 297.25769 16123.040039 307.241577 106782.546875 325.252472 95116.796875 330.987915 7653.359863 397.085938 6360.209961 418.322327 20942.769531 436.331848 92775.671875 454.343201 54952.910156 464.365326 10741.769531 470.970123 6564.72998 482.372833 17421.099609 490.342804 78652.296875 508.353363 902798.25 526.363953 1944301.25 544.37439 1091433.875 END IONS BEGIN IONS TITLE=CCMSLIB00016285031 PEPMASS=313.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_227.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285031 SCANS=7048 55.461868 1316.040039 58.065899 5755.529785 69.872841 1299.709961 72.419243 1258.579956 74.006691 16962.710938 84.081612 1445.560059 86.097076 74608.0625 91.054802 15459.790039 92.017128 9209.389648 92.426567 1645.459961 95.049507 5089.680176 105.978432 1492.930054 119.049469 37866.601562 120.011688 27077.490234 121.298897 1403.079956 122.027237 4867.669922 123.044327 55866.660156 129.102524 15778.089844 131.993912 4619.660156 132.102097 36413.929688 136.006134 3511.310059 136.07579 170917.609375 141.998108 1588.22998 144.013504 8907.639648 144.997147 3370.389893 146.026566 2392.620117 147.044006 26931.289062 148.043091 8186.930176 159.952301 2350.060059 164.001068 21294.240234 164.037811 2376.350098 165.054688 150748.765625 169.097321 19380.830078 177.962692 3802.379883 177.998749 13077.150391 182.081253 133371.890625 192.032486 56370.679688 194.048325 11979.700195 205.993835 3769.969971 214.091949 1873.119995 214.15477 40777.128906 214.173859 2827.850098 225.171249 2187.26001 240.231705 2415.780029 243.997345 1845.339966 250.020493 2271.0 267.011627 2251.379883 267.047333 5964.379883 268.129913 9314.719727 268.263763 7610.350098 270.228271 1614.109985 300.181305 1745.819946 313.050903 4857.459961 313.187103 25702.859375 313.229523 3020.610107 313.321075 4292.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016285033 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_227.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285033 SCANS=7049 56.050419 39016.378906 61.00872 2267.179932 61.011539 19792.25 62.35384 1231.109985 63.684589 1308.150024 72.08165 1635.969971 74.024498 3759.77002 74.060722 2763.159912 78.470177 1291.349976 84.045311 4174.370117 84.081459 2112.159912 85.02906 1645.099976 86.097153 4247.930176 87.026932 11745.75 102.055443 30976.830078 104.053307 200913.109375 105.037262 2023.170044 112.112106 2737.820068 113.517471 1747.589966 114.289619 1383.829956 132.101929 2071.0 133.031891 237699.171875 138.102722 2218.27002 150.058411 467244.125 152.070511 2332.429932 152.10173 4488.689941 153.354782 1522.439941 158.044922 6390.540039 168.058929 4354.629883 186.069611 2565.790039 199.599411 1741.849976 290.178558 1893.589966 291.886292 1529.890015 307.163635 2670.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016285035 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-valine_L-glutamine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C24H45N3O5/c1-17(2)13-11-9-7-5-6-8-10-12-14-21(29)27-22(18(3)4)23(30)26-19(24(31)32)15-16-20(25)28/h17-19,22H,5-16H2,1-4H3,(H2,25,28)(H,26,30)(H,27,29)(H,31,32)/t19-,22-/m0/s1 INCHIAUX=MFKUYTXHSKSHLX-UGKGYDQZSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285035 SCANS=7050 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016285037 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-methionine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)34-28(24-26-39-2)30(36)33-25-21-20-22-27(32)31(37)38/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)/b11-10-/t27-,28-/m0/s1 INCHIAUX=NMMZRUXCGRSKEH-FOJSFJRRSA-N PUBMED=AP_227.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285037 SCANS=7051 55.187229 1803.079956 63.561329 1783.02002 64.594978 1868.640015 67.055153 2126.76001 68.050148 2785.830078 72.216263 2043.699951 79.054901 2800.669922 81.070534 6448.25 83.060928 14513.269531 83.086143 2842.929932 87.258278 2263.76001 87.324913 2204.409912 91.054764 4838.240234 93.070511 7839.22998 95.060951 304158.5625 95.08593 8724.080078 105.070229 9180.429688 107.085953 14436.540039 111.080933 3325.909912 112.087334 525671.25 118.462784 2514.169922 119.085747 14412.790039 121.101669 13629.490234 131.085846 10587.410156 133.10083 10746.110352 135.116959 8893.799805 137.095718 2372.899902 138.065857 13129.950195 142.674011 2074.090088 143.085678 6475.290039 145.101532 12583.139648 147.117004 12342.530273 149.132095 5470.240234 155.08551 3629.629883 157.101593 7683.319824 159.116776 11860.860352 161.132401 13074.200195 169.101471 5163.47998 171.117386 10976.209961 173.132568 24565.339844 175.148331 7975.529785 183.117645 3828.0 185.132797 7121.75 187.14801 11209.730469 189.127228 4731.140137 189.163513 4197.410156 197.132263 12916.94043 199.149094 18360.669922 201.163162 13148.839844 211.147781 5498.549805 213.164108 9817.30957 215.143158 13335.450195 215.179077 4115.810059 217.158981 3842.550049 225.163879 8865.589844 227.179199 3279.800049 229.159714 6341.990234 238.006805 2517.909912 239.180267 3692.25 243.174347 4146.970215 243.711029 2336.47998 265.195312 3533.090088 267.213043 2817.659912 281.224609 11447.55957 283.242279 30541.449219 307.240723 16092.780273 325.252136 20554.660156 364.962738 2563.77002 418.321716 58934.5 436.332275 331335.875 454.341919 57354.480469 534.407166 7818.029785 552.326294 3184.850098 552.416016 252990.890625 570.426575 665982.75 END IONS BEGIN IONS TITLE=CCMSLIB00016285039 PEPMASS=544.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-isoleucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-19-27(35)29(36)34-28(22(3)5-2)30(37)33-26(31(38)39)20-23-21-32-25-18-16-15-17-24(23)25/h15-18,21-22,26-28,32,35H,4-14,19-20H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t22-,26-,27?,28-/m0/s1 INCHIAUX=CLNSTQJXMLPAIM-OFZWAZRWSA-N PUBMED=AP_227.mzML:scan:2909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285039 SCANS=7052 54.880489 4604.430176 65.662338 4393.02002 66.387199 5349.160156 67.054939 17050.199219 68.05024 37886.5 69.034203 9175.410156 69.070511 10346.950195 72.340714 4750.120117 73.872726 4640.470215 79.054878 31271.279297 81.045547 5987.72998 81.070587 42975.789062 83.061028 65172.480469 83.086281 13568.019531 86.660606 4927.299805 91.054848 30390.140625 93.070503 56012.75 93.79615 5212.220215 95.060928 869387.875 95.086067 64610.179688 105.043983 5734.370117 105.070389 69148.578125 107.085991 107518.890625 108.06826 13181.009766 109.065033 7672.830078 109.101486 65228.078125 111.081047 32874.289062 111.091797 32843.160156 112.087303 480094.0 117.070137 18214.099609 119.085831 77817.960938 121.101379 81168.367188 123.091888 469023.875 123.11718 15667.040039 129.070038 14598.80957 131.085754 56302.539062 133.101257 63514.261719 135.116714 65579.8125 137.096161 17722.960938 138.066467 27167.720703 139.050308 64706.199219 140.118042 71495.703125 143.085587 36478.320312 145.101196 86035.390625 147.116821 90109.328125 149.132645 42472.789062 155.081573 115888.546875 156.076782 223248.953125 157.101303 74027.648438 159.116776 91547.34375 161.095947 9418.429688 161.132355 72482.203125 163.148849 15844.870117 164.117645 6006.890137 166.097168 8101.180176 167.081512 441151.28125 169.100937 33338.519531 171.116745 90976.632812 173.097137 6808.080078 173.132599 104583.296875 175.112961 6089.299805 175.148117 45798.808594 181.100464 7253.740234 182.108551 12416.480469 183.116989 30287.460938 184.108063 2122748.25 185.132706 55807.300781 187.148087 67518.71875 189.127502 24618.669922 189.164047 28925.150391 195.117264 13478.219727 196.124756 6543.919922 197.132492 91755.65625 199.148163 91643.742188 201.16394 77108.851562 203.143326 18083.169922 203.178818 6206.189941 209.133194 12541.660156 210.087662 14783.80957 210.279831 6396.560059 211.148239 35543.410156 213.164108 62402.519531 215.143188 87844.046875 215.178772 29219.769531 217.158844 22226.810547 225.163528 59301.878906 226.1185 8153.709961 227.179596 24295.449219 229.158371 35019.039062 231.175949 13211.75 236.138519 8034.589844 237.163574 16994.359375 239.179077 13001.280273 241.194229 9863.75 243.174347 27838.710938 251.179321 22874.259766 253.195496 8665.009766 257.190643 10128.379883 265.195221 17017.300781 267.210541 26777.070312 269.189178 7567.839844 281.226379 43072.140625 283.2099 12201.540039 283.241699 153212.53125 292.167999 7828.689941 297.25769 16123.040039 307.241577 106782.546875 325.252472 95116.796875 330.987915 7653.359863 397.085938 6360.209961 418.322327 20942.769531 436.331848 92775.671875 454.343201 54952.910156 464.365326 10741.769531 470.970123 6564.72998 482.372833 17421.099609 490.342804 78652.296875 508.353363 902798.25 526.363953 1944301.25 544.37439 1091433.875 END IONS BEGIN IONS TITLE=CCMSLIB00016285041 PEPMASS=509.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O5/c1-4-6-7-14-18-24(32)19-15-12-10-8-9-11-13-16-21-26(33)30-27(23(3)5-2)28(34)31-22-17-20-25(31)29(35)36/h12,15,23-25,27,32H,4-11,13-14,16-22H2,1-3H3,(H,30,33)(H,35,36)/b15-12-/t23-,24+,25-,27-/m0/s1 INCHIAUX=OOJUGLAMULOLKX-LDURDMMDSA-N PUBMED=AP_227.mzML:scan:3111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285041 SCANS=7053 56.980431 2172.0 60.8423 1913.609985 62.024361 6153.959961 67.054993 8705.94043 69.070503 3175.72998 71.086304 3716.120117 71.486816 2165.340088 79.054962 6740.410156 81.070541 28811.339844 83.086143 9085.129883 84.244797 2176.040039 88.112717 31379.210938 91.054741 5583.02002 92.54763 3790.199951 93.070396 35880.480469 95.049667 2434.179932 95.086021 38773.871094 97.100922 3144.139893 105.070267 26234.580078 107.085861 44148.269531 109.101624 37606.839844 111.080994 3123.449951 117.069923 4515.939941 119.085983 33446.148438 120.080856 2864.790039 121.101341 69771.929688 123.116867 8798.94043 131.085526 8898.389648 132.10202 190260.921875 133.101303 37074.339844 135.080643 6177.350098 135.116791 56237.609375 143.085281 3518.169922 144.080887 9569.370117 145.101074 21172.080078 147.116821 65184.351562 149.09639 5794.609863 149.132568 45162.660156 151.111542 2868.26001 153.090973 8728.469727 157.101364 8560.759766 159.116577 25984.230469 161.095215 3114.070068 161.132416 60582.410156 163.111618 8734.769531 163.148026 33182.289062 167.106674 17367.769531 169.101166 4960.620117 171.117538 15583.160156 173.132339 43244.5 175.112045 4287.459961 175.148056 43610.480469 177.127518 4753.970215 177.16362 7392.700195 179.106766 10906.599609 181.122101 27303.410156 183.11795 3919.77002 185.131866 11523.980469 187.148239 25105.070312 189.127289 5225.629883 189.16394 23725.769531 191.143295 3580.75 193.122498 14099.429688 195.13768 7686.220215 197.132782 9167.379883 199.147675 7724.240234 201.163788 36882.609375 203.141495 4882.089844 203.179428 5782.700195 207.13765 13378.049805 209.153976 6461.779785 211.148178 9892.269531 213.164169 7073.899902 215.143219 12251.070312 215.179245 39905.070312 217.157639 3444.439941 217.194901 3383.949951 221.15451 13701.080078 225.163513 7553.350098 227.179398 9225.990234 229.158676 10628.929688 229.195511 7721.819824 231.175049 4485.72998 233.153473 30413.429688 235.168381 11967.200195 243.17395 4644.220215 243.211319 3453.360107 247.169708 36150.511719 249.184616 22030.859375 251.179626 5407.75 261.184692 24333.650391 267.211029 5904.629883 269.190094 3289.540039 275.202118 4902.470215 281.226807 13153.830078 283.2099 4545.25 283.24176 73375.65625 287.200592 7645.990234 297.257141 10948.780273 307.24176 67696.203125 325.252502 161072.765625 343.263 686967.625 459.256622 3176.139893 509.331177 9627.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016285043 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_227.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285043 SCANS=7054 56.050419 39016.378906 61.00872 2267.179932 61.011539 19792.25 62.35384 1231.109985 63.684589 1308.150024 72.08165 1635.969971 74.024498 3759.77002 74.060722 2763.159912 78.470177 1291.349976 84.045311 4174.370117 84.081459 2112.159912 85.02906 1645.099976 86.097153 4247.930176 87.026932 11745.75 102.055443 30976.830078 104.053307 200913.109375 105.037262 2023.170044 112.112106 2737.820068 113.517471 1747.589966 114.289619 1383.829956 132.101929 2071.0 133.031891 237699.171875 138.102722 2218.27002 150.058411 467244.125 152.070511 2332.429932 152.10173 4488.689941 153.354782 1522.439941 158.044922 6390.540039 168.058929 4354.629883 186.069611 2565.790039 199.599411 1741.849976 290.178558 1893.589966 291.886292 1529.890015 307.163635 2670.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016285045 PEPMASS=393.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-histidine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H32N4O4/c1-3-4-5-6-7-8-9-10-11-18(25)23-15(2)19(26)24-17(20(27)28)12-16-13-21-14-22-16/h3,13-15,17H,1,4-12H2,2H3,(H,21,22)(H,23,25)(H,24,26)(H,27,28)/t15-,17-/m0/s1 INCHIAUX=ITRGDTVTSNYSMV-RDJZCZTQSA-N PUBMED=AP_227.mzML:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285045 SCANS=7055 53.173901 8513.200195 55.630459 9666.980469 58.066021 95983.90625 77.03978 12752.129883 83.853813 10018.400391 84.081497 81209.648438 86.060768 36768.191406 86.097092 219565.84375 91.054878 30386.259766 92.553596 13104.139648 93.070343 23324.75 103.054817 68872.203125 103.123306 80281.867188 105.070419 45604.699219 113.107697 28707.429688 119.073433 114033.898438 120.081062 1992757.125 120.495872 9615.389648 129.102402 2846082.25 130.05014 16833.669922 131.085693 114036.203125 146.060181 284674.46875 148.112122 793834.8125 148.269226 10986.759766 158.081573 16584.380859 164.070648 141465.5 169.052551 11670.259766 174.160339 94687.65625 175.087128 16962.019531 176.105484 11552.469727 186.099701 12968.660156 188.107285 13751.650391 192.101883 4088424.25 205.134979 17697.5 219.112976 37561.671875 220.096771 101494.40625 231.112564 65935.953125 265.154663 370350.59375 276.172211 17304.849609 277.154602 1968442.0 322.212402 3256412.25 348.190155 32601.380859 393.249908 191602.375 395.619049 11398.620117 409.36969 13098.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016285047 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_227.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285047 SCANS=7056 56.050419 39016.378906 61.00872 2267.179932 61.011539 19792.25 62.35384 1231.109985 63.684589 1308.150024 72.08165 1635.969971 74.024498 3759.77002 74.060722 2763.159912 78.470177 1291.349976 84.045311 4174.370117 84.081459 2112.159912 85.02906 1645.099976 86.097153 4247.930176 87.026932 11745.75 102.055443 30976.830078 104.053307 200913.109375 105.037262 2023.170044 112.112106 2737.820068 113.517471 1747.589966 114.289619 1383.829956 132.101929 2071.0 133.031891 237699.171875 138.102722 2218.27002 150.058411 467244.125 152.070511 2332.429932 152.10173 4488.689941 153.354782 1522.439941 158.044922 6390.540039 168.058929 4354.629883 186.069611 2565.790039 199.599411 1741.849976 290.178558 1893.589966 291.886292 1529.890015 307.163635 2670.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016285050 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_227.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285050 SCANS=7057 51.0448 1185.800049 58.066059 12156.519531 69.070686 4953.649902 75.609413 1293.930054 83.061272 1871.0 84.045067 4439.379883 84.081444 5313.879883 85.668198 1789.560059 86.097076 400044.5 87.100311 13632.709961 88.103752 3351.25 106.049072 2086.370117 109.07666 1497.969971 112.03994 3710.919922 123.092201 1629.660034 127.086617 4560.629883 129.102097 6032.990234 130.742737 1644.619995 132.102051 292593.375 138.102493 6426.640137 140.034195 14016.330078 140.081528 4160.0 152.118057 4414.839844 154.09729 6976.439941 155.081207 5505.580078 158.044708 23803.449219 166.097855 14202.179688 166.133911 33082.429688 167.105576 10633.349609 167.137512 3012.590088 168.10463 1430.319946 168.14032 2748.699951 194.128983 24675.939453 194.867401 1688.790039 195.132736 2636.590088 196.133362 3237.909912 203.738876 1486.099976 215.140015 3101.889893 216.132217 24490.490234 218.150269 8039.370117 242.132095 1830.98999 243.134995 20867.099609 244.127335 247163.03125 289.186035 106972.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016285052 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(15-11(16)5-6-20-4)12(17)14-9(3)13(18)19/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=ZYDANUUPVLIHDL-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285052 SCANS=7058 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016285054 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(15-11(16)5-6-20-4)12(17)14-9(3)13(18)19/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=ZYDANUUPVLIHDL-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285054 SCANS=7059 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016285056 PEPMASS=313.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_227.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285056 SCANS=7060 55.461868 1316.040039 58.065899 5755.529785 69.872841 1299.709961 72.419243 1258.579956 74.006691 16962.710938 84.081612 1445.560059 86.097076 74608.0625 91.054802 15459.790039 92.017128 9209.389648 92.426567 1645.459961 95.049507 5089.680176 105.978432 1492.930054 119.049469 37866.601562 120.011688 27077.490234 121.298897 1403.079956 122.027237 4867.669922 123.044327 55866.660156 129.102524 15778.089844 131.993912 4619.660156 132.102097 36413.929688 136.006134 3511.310059 136.07579 170917.609375 141.998108 1588.22998 144.013504 8907.639648 144.997147 3370.389893 146.026566 2392.620117 147.044006 26931.289062 148.043091 8186.930176 159.952301 2350.060059 164.001068 21294.240234 164.037811 2376.350098 165.054688 150748.765625 169.097321 19380.830078 177.962692 3802.379883 177.998749 13077.150391 182.081253 133371.890625 192.032486 56370.679688 194.048325 11979.700195 205.993835 3769.969971 214.091949 1873.119995 214.15477 40777.128906 214.173859 2827.850098 225.171249 2187.26001 240.231705 2415.780029 243.997345 1845.339966 250.020493 2271.0 267.011627 2251.379883 267.047333 5964.379883 268.129913 9314.719727 268.263763 7610.350098 270.228271 1614.109985 300.181305 1745.819946 313.050903 4857.459961 313.187103 25702.859375 313.229523 3020.610107 313.321075 4292.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016285059 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-methionine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(24-26-39-2)30(36)34-28(31(37)38)22-20-21-25-32/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/b11-10-/t27-,28+/m1/s1 INCHIAUX=BYKDHKJFYPOPJR-OMFJZGPTSA-N PUBMED=AP_227.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285059 SCANS=7061 55.187229 1803.079956 63.561329 1783.02002 64.594978 1868.640015 67.055153 2126.76001 68.050148 2785.830078 72.216263 2043.699951 79.054901 2800.669922 81.070534 6448.25 83.060928 14513.269531 83.086143 2842.929932 87.258278 2263.76001 87.324913 2204.409912 91.054764 4838.240234 93.070511 7839.22998 95.060951 304158.5625 95.08593 8724.080078 105.070229 9180.429688 107.085953 14436.540039 111.080933 3325.909912 112.087334 525671.25 118.462784 2514.169922 119.085747 14412.790039 121.101669 13629.490234 131.085846 10587.410156 133.10083 10746.110352 135.116959 8893.799805 137.095718 2372.899902 138.065857 13129.950195 142.674011 2074.090088 143.085678 6475.290039 145.101532 12583.139648 147.117004 12342.530273 149.132095 5470.240234 155.08551 3629.629883 157.101593 7683.319824 159.116776 11860.860352 161.132401 13074.200195 169.101471 5163.47998 171.117386 10976.209961 173.132568 24565.339844 175.148331 7975.529785 183.117645 3828.0 185.132797 7121.75 187.14801 11209.730469 189.127228 4731.140137 189.163513 4197.410156 197.132263 12916.94043 199.149094 18360.669922 201.163162 13148.839844 211.147781 5498.549805 213.164108 9817.30957 215.143158 13335.450195 215.179077 4115.810059 217.158981 3842.550049 225.163879 8865.589844 227.179199 3279.800049 229.159714 6341.990234 238.006805 2517.909912 239.180267 3692.25 243.174347 4146.970215 243.711029 2336.47998 265.195312 3533.090088 267.213043 2817.659912 281.224609 11447.55957 283.242279 30541.449219 307.240723 16092.780273 325.252136 20554.660156 364.962738 2563.77002 418.321716 58934.5 436.332275 331335.875 454.341919 57354.480469 534.407166 7818.029785 552.326294 3184.850098 552.416016 252990.890625 570.426575 665982.75 END IONS BEGIN IONS TITLE=CCMSLIB00016285061 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_227.mzML:scan:1902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285061 SCANS=7062 54.93618 1077.589966 56.453529 1509.160034 59.992168 1236.98999 82.762138 1205.290039 86.914436 1164.199951 89.039383 1734.599976 112.37188 1571.069946 116.049713 3101.340088 119.962288 1646.890015 134.059891 2352.570068 144.044388 44430.589844 149.115433 1314.969971 154.876007 1366.900024 162.054993 6635.180176 163.391418 1287.099976 184.578995 1395.130005 188.03418 133467.84375 215.487671 1535.650024 216.065659 49378.160156 343.807953 1667.030029 345.202332 1690.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016285063 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285063 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285063 SCANS=7063 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016285065 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285065 SCANS=7064 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016285067 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_227.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285067 SCANS=7065 56.050419 39016.378906 61.00872 2267.179932 61.011539 19792.25 62.35384 1231.109985 63.684589 1308.150024 72.08165 1635.969971 74.024498 3759.77002 74.060722 2763.159912 78.470177 1291.349976 84.045311 4174.370117 84.081459 2112.159912 85.02906 1645.099976 86.097153 4247.930176 87.026932 11745.75 102.055443 30976.830078 104.053307 200913.109375 105.037262 2023.170044 112.112106 2737.820068 113.517471 1747.589966 114.289619 1383.829956 132.101929 2071.0 133.031891 237699.171875 138.102722 2218.27002 150.058411 467244.125 152.070511 2332.429932 152.10173 4488.689941 153.354782 1522.439941 158.044922 6390.540039 168.058929 4354.629883 186.069611 2565.790039 199.599411 1741.849976 290.178558 1893.589966 291.886292 1529.890015 307.163635 2670.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016285069 PEPMASS=313.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_227.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285069 SCANS=7066 55.461868 1316.040039 58.065899 5755.529785 69.872841 1299.709961 72.419243 1258.579956 74.006691 16962.710938 84.081612 1445.560059 86.097076 74608.0625 91.054802 15459.790039 92.017128 9209.389648 92.426567 1645.459961 95.049507 5089.680176 105.978432 1492.930054 119.049469 37866.601562 120.011688 27077.490234 121.298897 1403.079956 122.027237 4867.669922 123.044327 55866.660156 129.102524 15778.089844 131.993912 4619.660156 132.102097 36413.929688 136.006134 3511.310059 136.07579 170917.609375 141.998108 1588.22998 144.013504 8907.639648 144.997147 3370.389893 146.026566 2392.620117 147.044006 26931.289062 148.043091 8186.930176 159.952301 2350.060059 164.001068 21294.240234 164.037811 2376.350098 165.054688 150748.765625 169.097321 19380.830078 177.962692 3802.379883 177.998749 13077.150391 182.081253 133371.890625 192.032486 56370.679688 194.048325 11979.700195 205.993835 3769.969971 214.091949 1873.119995 214.15477 40777.128906 214.173859 2827.850098 225.171249 2187.26001 240.231705 2415.780029 243.997345 1845.339966 250.020493 2271.0 267.011627 2251.379883 267.047333 5964.379883 268.129913 9314.719727 268.263763 7610.350098 270.228271 1614.109985 300.181305 1745.819946 313.050903 4857.459961 313.187103 25702.859375 313.229523 3020.610107 313.321075 4292.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016285072 PEPMASS=509.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O5/c1-4-6-7-14-18-24(32)19-15-12-10-8-9-11-13-16-21-26(33)31-22-17-20-25(31)28(34)30-27(29(35)36)23(3)5-2/h12,15,23-25,27,32H,4-11,13-14,16-22H2,1-3H3,(H,30,34)(H,35,36)/b15-12-/t23-,24+,25-,27-/m0/s1 INCHIAUX=DERLKHHTGWMRSF-LDURDMMDSA-N PUBMED=AP_227.mzML:scan:3111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285072 SCANS=7067 56.980431 2172.0 60.8423 1913.609985 62.024361 6153.959961 67.054993 8705.94043 69.070503 3175.72998 71.086304 3716.120117 71.486816 2165.340088 79.054962 6740.410156 81.070541 28811.339844 83.086143 9085.129883 84.244797 2176.040039 88.112717 31379.210938 91.054741 5583.02002 92.54763 3790.199951 93.070396 35880.480469 95.049667 2434.179932 95.086021 38773.871094 97.100922 3144.139893 105.070267 26234.580078 107.085861 44148.269531 109.101624 37606.839844 111.080994 3123.449951 117.069923 4515.939941 119.085983 33446.148438 120.080856 2864.790039 121.101341 69771.929688 123.116867 8798.94043 131.085526 8898.389648 132.10202 190260.921875 133.101303 37074.339844 135.080643 6177.350098 135.116791 56237.609375 143.085281 3518.169922 144.080887 9569.370117 145.101074 21172.080078 147.116821 65184.351562 149.09639 5794.609863 149.132568 45162.660156 151.111542 2868.26001 153.090973 8728.469727 157.101364 8560.759766 159.116577 25984.230469 161.095215 3114.070068 161.132416 60582.410156 163.111618 8734.769531 163.148026 33182.289062 167.106674 17367.769531 169.101166 4960.620117 171.117538 15583.160156 173.132339 43244.5 175.112045 4287.459961 175.148056 43610.480469 177.127518 4753.970215 177.16362 7392.700195 179.106766 10906.599609 181.122101 27303.410156 183.11795 3919.77002 185.131866 11523.980469 187.148239 25105.070312 189.127289 5225.629883 189.16394 23725.769531 191.143295 3580.75 193.122498 14099.429688 195.13768 7686.220215 197.132782 9167.379883 199.147675 7724.240234 201.163788 36882.609375 203.141495 4882.089844 203.179428 5782.700195 207.13765 13378.049805 209.153976 6461.779785 211.148178 9892.269531 213.164169 7073.899902 215.143219 12251.070312 215.179245 39905.070312 217.157639 3444.439941 217.194901 3383.949951 221.15451 13701.080078 225.163513 7553.350098 227.179398 9225.990234 229.158676 10628.929688 229.195511 7721.819824 231.175049 4485.72998 233.153473 30413.429688 235.168381 11967.200195 243.17395 4644.220215 243.211319 3453.360107 247.169708 36150.511719 249.184616 22030.859375 251.179626 5407.75 261.184692 24333.650391 267.211029 5904.629883 269.190094 3289.540039 275.202118 4902.470215 281.226807 13153.830078 283.2099 4545.25 283.24176 73375.65625 287.200592 7645.990234 297.257141 10948.780273 307.24176 67696.203125 325.252502 161072.765625 343.263 686967.625 459.256622 3176.139893 509.331177 9627.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016285074 PEPMASS=544.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-tryptophan_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H49N3O5/c1-4-5-6-7-8-9-10-11-12-13-18-28(35)30(37)33-26(29(36)34-27(31(38)39)19-22(2)3)20-23-21-32-25-17-15-14-16-24(23)25/h14-17,21-22,26-28,32,35H,4-13,18-20H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t26-,27-,28?/m0/s1 INCHIAUX=MOIATRSWWJIJNZ-ZLBDCPSSSA-N PUBMED=AP_227.mzML:scan:2909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285074 SCANS=7068 54.880489 4604.430176 65.662338 4393.02002 66.387199 5349.160156 67.054939 17050.199219 68.05024 37886.5 69.034203 9175.410156 69.070511 10346.950195 72.340714 4750.120117 73.872726 4640.470215 79.054878 31271.279297 81.045547 5987.72998 81.070587 42975.789062 83.061028 65172.480469 83.086281 13568.019531 86.660606 4927.299805 91.054848 30390.140625 93.070503 56012.75 93.79615 5212.220215 95.060928 869387.875 95.086067 64610.179688 105.043983 5734.370117 105.070389 69148.578125 107.085991 107518.890625 108.06826 13181.009766 109.065033 7672.830078 109.101486 65228.078125 111.081047 32874.289062 111.091797 32843.160156 112.087303 480094.0 117.070137 18214.099609 119.085831 77817.960938 121.101379 81168.367188 123.091888 469023.875 123.11718 15667.040039 129.070038 14598.80957 131.085754 56302.539062 133.101257 63514.261719 135.116714 65579.8125 137.096161 17722.960938 138.066467 27167.720703 139.050308 64706.199219 140.118042 71495.703125 143.085587 36478.320312 145.101196 86035.390625 147.116821 90109.328125 149.132645 42472.789062 155.081573 115888.546875 156.076782 223248.953125 157.101303 74027.648438 159.116776 91547.34375 161.095947 9418.429688 161.132355 72482.203125 163.148849 15844.870117 164.117645 6006.890137 166.097168 8101.180176 167.081512 441151.28125 169.100937 33338.519531 171.116745 90976.632812 173.097137 6808.080078 173.132599 104583.296875 175.112961 6089.299805 175.148117 45798.808594 181.100464 7253.740234 182.108551 12416.480469 183.116989 30287.460938 184.108063 2122748.25 185.132706 55807.300781 187.148087 67518.71875 189.127502 24618.669922 189.164047 28925.150391 195.117264 13478.219727 196.124756 6543.919922 197.132492 91755.65625 199.148163 91643.742188 201.16394 77108.851562 203.143326 18083.169922 203.178818 6206.189941 209.133194 12541.660156 210.087662 14783.80957 210.279831 6396.560059 211.148239 35543.410156 213.164108 62402.519531 215.143188 87844.046875 215.178772 29219.769531 217.158844 22226.810547 225.163528 59301.878906 226.1185 8153.709961 227.179596 24295.449219 229.158371 35019.039062 231.175949 13211.75 236.138519 8034.589844 237.163574 16994.359375 239.179077 13001.280273 241.194229 9863.75 243.174347 27838.710938 251.179321 22874.259766 253.195496 8665.009766 257.190643 10128.379883 265.195221 17017.300781 267.210541 26777.070312 269.189178 7567.839844 281.226379 43072.140625 283.2099 12201.540039 283.241699 153212.53125 292.167999 7828.689941 297.25769 16123.040039 307.241577 106782.546875 325.252472 95116.796875 330.987915 7653.359863 397.085938 6360.209961 418.322327 20942.769531 436.331848 92775.671875 454.343201 54952.910156 464.365326 10741.769531 470.970123 6564.72998 482.372833 17421.099609 490.342804 78652.296875 508.353363 902798.25 526.363953 1944301.25 544.37439 1091433.875 END IONS BEGIN IONS TITLE=CCMSLIB00016285076 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_227.mzML:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285076 SCANS=7069 55.05513 1775.310059 74.006447 2045.47998 74.024223 2580.689941 95.346642 1474.569946 117.238152 1303.949951 119.091293 1405.349976 120.011681 4262.640137 120.995659 3761.300049 122.027496 6625.910156 128.070831 6357.169922 128.182449 1297.72998 151.98349 5387.259766 153.998627 2737.389893 156.047745 5818.430176 156.065125 2371.879883 170.080948 2360.919922 177.998993 1702.099976 202.053314 46609.839844 204.069641 8065.430176 241.031631 8869.0 323.071808 2630.0 END IONS BEGIN IONS TITLE=CCMSLIB00016285078 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_227.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285078 SCANS=7070 56.050419 39016.378906 61.00872 2267.179932 61.011539 19792.25 62.35384 1231.109985 63.684589 1308.150024 72.08165 1635.969971 74.024498 3759.77002 74.060722 2763.159912 78.470177 1291.349976 84.045311 4174.370117 84.081459 2112.159912 85.02906 1645.099976 86.097153 4247.930176 87.026932 11745.75 102.055443 30976.830078 104.053307 200913.109375 105.037262 2023.170044 112.112106 2737.820068 113.517471 1747.589966 114.289619 1383.829956 132.101929 2071.0 133.031891 237699.171875 138.102722 2218.27002 150.058411 467244.125 152.070511 2332.429932 152.10173 4488.689941 153.354782 1522.439941 158.044922 6390.540039 168.058929 4354.629883 186.069611 2565.790039 199.599411 1741.849976 290.178558 1893.589966 291.886292 1529.890015 307.163635 2670.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016285080 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_227.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285080 SCANS=7071 51.02401 6272.220215 51.409142 3552.290039 51.562149 3981.590088 53.039879 4491.25 53.686211 3882.159912 62.235439 3872.560059 62.301029 3930.620117 74.183258 3395.919922 77.039726 20591.890625 79.05484 40166.230469 79.232483 4125.399902 91.054733 43071.378906 92.546806 11583.55957 92.790199 4415.180176 93.070473 75305.523438 95.049423 22899.339844 103.054657 483850.59375 105.045319 8629.69043 107.049507 133024.953125 114.171852 5083.290039 118.065193 6222.790039 119.073509 8128.649902 120.081047 10200248.0 121.065033 5160.680176 131.04921 288618.40625 148.075439 9173.570312 149.059784 250455.375 164.514771 4368.149902 166.086258 5163959.5 305.852448 4893.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016285082 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_227.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285082 SCANS=7072 51.20554 1233.560059 64.491867 1207.810059 115.785179 1351.920044 118.777206 1351.680054 120.080971 4144.890137 166.085892 2771.330078 176.676437 1563.800049 188.068192 77858.4375 368.246338 1509.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016285085 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285085 SCANS=7073 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285087 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285087 SCANS=7074 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285089 PEPMASS=544.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_D-isoleucine_L-tryptophan (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-19-27(35)29(36)34-28(22(3)5-2)30(37)33-26(31(38)39)20-23-21-32-25-18-16-15-17-24(23)25/h15-18,21-22,26-28,32,35H,4-14,19-20H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t22-,26+,27?,28-/m1/s1 INCHIAUX=CLNSTQJXMLPAIM-RSGSJDJPSA-N PUBMED=AP_227.mzML:scan:2909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285089 SCANS=7075 54.880489 4604.430176 65.662338 4393.02002 66.387199 5349.160156 67.054939 17050.199219 68.05024 37886.5 69.034203 9175.410156 69.070511 10346.950195 72.340714 4750.120117 73.872726 4640.470215 79.054878 31271.279297 81.045547 5987.72998 81.070587 42975.789062 83.061028 65172.480469 83.086281 13568.019531 86.660606 4927.299805 91.054848 30390.140625 93.070503 56012.75 93.79615 5212.220215 95.060928 869387.875 95.086067 64610.179688 105.043983 5734.370117 105.070389 69148.578125 107.085991 107518.890625 108.06826 13181.009766 109.065033 7672.830078 109.101486 65228.078125 111.081047 32874.289062 111.091797 32843.160156 112.087303 480094.0 117.070137 18214.099609 119.085831 77817.960938 121.101379 81168.367188 123.091888 469023.875 123.11718 15667.040039 129.070038 14598.80957 131.085754 56302.539062 133.101257 63514.261719 135.116714 65579.8125 137.096161 17722.960938 138.066467 27167.720703 139.050308 64706.199219 140.118042 71495.703125 143.085587 36478.320312 145.101196 86035.390625 147.116821 90109.328125 149.132645 42472.789062 155.081573 115888.546875 156.076782 223248.953125 157.101303 74027.648438 159.116776 91547.34375 161.095947 9418.429688 161.132355 72482.203125 163.148849 15844.870117 164.117645 6006.890137 166.097168 8101.180176 167.081512 441151.28125 169.100937 33338.519531 171.116745 90976.632812 173.097137 6808.080078 173.132599 104583.296875 175.112961 6089.299805 175.148117 45798.808594 181.100464 7253.740234 182.108551 12416.480469 183.116989 30287.460938 184.108063 2122748.25 185.132706 55807.300781 187.148087 67518.71875 189.127502 24618.669922 189.164047 28925.150391 195.117264 13478.219727 196.124756 6543.919922 197.132492 91755.65625 199.148163 91643.742188 201.16394 77108.851562 203.143326 18083.169922 203.178818 6206.189941 209.133194 12541.660156 210.087662 14783.80957 210.279831 6396.560059 211.148239 35543.410156 213.164108 62402.519531 215.143188 87844.046875 215.178772 29219.769531 217.158844 22226.810547 225.163528 59301.878906 226.1185 8153.709961 227.179596 24295.449219 229.158371 35019.039062 231.175949 13211.75 236.138519 8034.589844 237.163574 16994.359375 239.179077 13001.280273 241.194229 9863.75 243.174347 27838.710938 251.179321 22874.259766 253.195496 8665.009766 257.190643 10128.379883 265.195221 17017.300781 267.210541 26777.070312 269.189178 7567.839844 281.226379 43072.140625 283.2099 12201.540039 283.241699 153212.53125 292.167999 7828.689941 297.25769 16123.040039 307.241577 106782.546875 325.252472 95116.796875 330.987915 7653.359863 397.085938 6360.209961 418.322327 20942.769531 436.331848 92775.671875 454.343201 54952.910156 464.365326 10741.769531 470.970123 6564.72998 482.372833 17421.099609 490.342804 78652.296875 508.353363 902798.25 526.363953 1944301.25 544.37439 1091433.875 END IONS BEGIN IONS TITLE=CCMSLIB00016285091 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285091 SCANS=7076 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285093 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285093 SCANS=7077 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285095 PEPMASS=313.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_227.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285095 SCANS=7078 55.461868 1316.040039 58.065899 5755.529785 69.872841 1299.709961 72.419243 1258.579956 74.006691 16962.710938 84.081612 1445.560059 86.097076 74608.0625 91.054802 15459.790039 92.017128 9209.389648 92.426567 1645.459961 95.049507 5089.680176 105.978432 1492.930054 119.049469 37866.601562 120.011688 27077.490234 121.298897 1403.079956 122.027237 4867.669922 123.044327 55866.660156 129.102524 15778.089844 131.993912 4619.660156 132.102097 36413.929688 136.006134 3511.310059 136.07579 170917.609375 141.998108 1588.22998 144.013504 8907.639648 144.997147 3370.389893 146.026566 2392.620117 147.044006 26931.289062 148.043091 8186.930176 159.952301 2350.060059 164.001068 21294.240234 164.037811 2376.350098 165.054688 150748.765625 169.097321 19380.830078 177.962692 3802.379883 177.998749 13077.150391 182.081253 133371.890625 192.032486 56370.679688 194.048325 11979.700195 205.993835 3769.969971 214.091949 1873.119995 214.15477 40777.128906 214.173859 2827.850098 225.171249 2187.26001 240.231705 2415.780029 243.997345 1845.339966 250.020493 2271.0 267.011627 2251.379883 267.047333 5964.379883 268.129913 9314.719727 268.263763 7610.350098 270.228271 1614.109985 300.181305 1745.819946 313.050903 4857.459961 313.187103 25702.859375 313.229523 3020.610107 313.321075 4292.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016285097 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285097 SCANS=7079 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285099 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285099 SCANS=7080 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285102 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285102 SCANS=7081 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016285104 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285104 SCANS=7082 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016285106 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285106 SCANS=7083 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285108 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285108 SCANS=7084 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285110 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=HAJPXGRMBKMAOZ-ABRBJEARSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285110 SCANS=7085 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016285112 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=HAJPXGRMBKMAOZ-ABRBJEARSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285112 SCANS=7086 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016285114 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285114 SCANS=7087 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285116 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285116 SCANS=7088 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285118 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)19-10-6-4-7-12(18)15(22)20-13(16(23)24)8-3-5-9-17/h12-13H,1,3-10,17-18H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=XXDQDFPYMJZCMZ-STQMWFEESA-N PUBMED=AP_227.mzML:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285118 SCANS=7089 56.407452 1312.349976 58.066151 1659.109985 60.982712 1372.359985 65.673477 1173.880005 66.327347 1202.839966 66.733833 1378.449951 70.065918 9209.929688 86.097122 9778.389648 87.100838 1791.349976 98.096878 6409.100098 103.796288 1452.25 112.087067 4629.040039 114.055397 2907.75 125.071136 3754.870117 129.102417 17703.460938 142.086349 105196.023438 144.081009 3697.919922 145.083954 3965.75 149.936707 1910.97998 153.101791 1646.199951 166.097488 4556.629883 168.112976 8090.319824 169.096222 1595.030029 169.116241 6216.700195 181.096756 3996.939941 199.243378 1663.02002 214.067001 1974.47998 215.140335 2328.340088 227.121323 1106.75 227.138962 50788.121094 272.196808 112425.398438 298.173309 10044.620117 343.148376 2752.48999 343.232941 15859.69043 345.275574 1656.319946 END IONS BEGIN IONS TITLE=CCMSLIB00016285120 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_227.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285120 SCANS=7090 55.055191 8777.19043 57.068211 2041.569946 57.070782 28190.699219 58.655258 1485.530029 59.049969 2180.610107 69.070534 1982.160034 70.065903 50116.980469 71.069206 8486.799805 74.097092 1721.780029 81.07048 2315.77002 83.086067 14829.820312 86.097107 2274.399902 88.112648 4772.950195 93.070343 2419.580078 95.086143 3481.350098 98.984467 11626.650391 101.096443 25680.080078 104.320847 1418.619995 109.101097 2044.819946 111.079674 1772.530029 116.070869 120745.703125 117.074318 29788.970703 119.0849 1509.51001 124.999809 4440.129883 142.122086 2108.610107 143.010361 10691.30957 144.080765 50518.570312 159.091827 2604.100098 159.730682 1599.699951 161.107086 2851.699951 173.725555 1701.709961 186.091934 1756.430054 199.07283 78192.398438 202.125046 1676.949951 225.085876 1854.329956 243.09848 3932.98999 243.965286 1935.280029 247.744156 1824.48999 299.161743 18982.039062 328.345306 2318.76001 329.350586 3953.389893 335.314789 3911.25 351.077179 1735.719971 381.319336 52573.300781 399.229156 21899.320312 399.300629 2418.459961 399.429321 61724.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016285122 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_227.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285122 SCANS=7091 55.055191 8777.19043 57.068211 2041.569946 57.070782 28190.699219 58.655258 1485.530029 59.049969 2180.610107 69.070534 1982.160034 70.065903 50116.980469 71.069206 8486.799805 74.097092 1721.780029 81.07048 2315.77002 83.086067 14829.820312 86.097107 2274.399902 88.112648 4772.950195 93.070343 2419.580078 95.086143 3481.350098 98.984467 11626.650391 101.096443 25680.080078 104.320847 1418.619995 109.101097 2044.819946 111.079674 1772.530029 116.070869 120745.703125 117.074318 29788.970703 119.0849 1509.51001 124.999809 4440.129883 142.122086 2108.610107 143.010361 10691.30957 144.080765 50518.570312 159.091827 2604.100098 159.730682 1599.699951 161.107086 2851.699951 173.725555 1701.709961 186.091934 1756.430054 199.07283 78192.398438 202.125046 1676.949951 225.085876 1854.329956 243.09848 3932.98999 243.965286 1935.280029 247.744156 1824.48999 299.161743 18982.039062 328.345306 2318.76001 329.350586 3953.389893 335.314789 3911.25 351.077179 1735.719971 381.319336 52573.300781 399.229156 21899.320312 399.300629 2418.459961 399.429321 61724.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016285124 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285124 SCANS=7092 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285126 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285126 SCANS=7093 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285128 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-methionine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)34-28(24-26-39-2)30(36)33-25-21-20-22-27(32)31(37)38/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)/b11-10-/t27-,28+/m0/s1 INCHIAUX=NMMZRUXCGRSKEH-PZDPUZGCSA-N PUBMED=AP_227.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285128 SCANS=7094 55.187229 1803.079956 63.561329 1783.02002 64.594978 1868.640015 67.055153 2126.76001 68.050148 2785.830078 72.216263 2043.699951 79.054901 2800.669922 81.070534 6448.25 83.060928 14513.269531 83.086143 2842.929932 87.258278 2263.76001 87.324913 2204.409912 91.054764 4838.240234 93.070511 7839.22998 95.060951 304158.5625 95.08593 8724.080078 105.070229 9180.429688 107.085953 14436.540039 111.080933 3325.909912 112.087334 525671.25 118.462784 2514.169922 119.085747 14412.790039 121.101669 13629.490234 131.085846 10587.410156 133.10083 10746.110352 135.116959 8893.799805 137.095718 2372.899902 138.065857 13129.950195 142.674011 2074.090088 143.085678 6475.290039 145.101532 12583.139648 147.117004 12342.530273 149.132095 5470.240234 155.08551 3629.629883 157.101593 7683.319824 159.116776 11860.860352 161.132401 13074.200195 169.101471 5163.47998 171.117386 10976.209961 173.132568 24565.339844 175.148331 7975.529785 183.117645 3828.0 185.132797 7121.75 187.14801 11209.730469 189.127228 4731.140137 189.163513 4197.410156 197.132263 12916.94043 199.149094 18360.669922 201.163162 13148.839844 211.147781 5498.549805 213.164108 9817.30957 215.143158 13335.450195 215.179077 4115.810059 217.158981 3842.550049 225.163879 8865.589844 227.179199 3279.800049 229.159714 6341.990234 238.006805 2517.909912 239.180267 3692.25 243.174347 4146.970215 243.711029 2336.47998 265.195312 3533.090088 267.213043 2817.659912 281.224609 11447.55957 283.242279 30541.449219 307.240723 16092.780273 325.252136 20554.660156 364.962738 2563.77002 418.321716 58934.5 436.332275 331335.875 454.341919 57354.480469 534.407166 7818.029785 552.326294 3184.850098 552.416016 252990.890625 570.426575 665982.75 END IONS BEGIN IONS TITLE=CCMSLIB00016285131 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_227.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285131 SCANS=7095 51.02401 6272.220215 51.409142 3552.290039 51.562149 3981.590088 53.039879 4491.25 53.686211 3882.159912 62.235439 3872.560059 62.301029 3930.620117 74.183258 3395.919922 77.039726 20591.890625 79.05484 40166.230469 79.232483 4125.399902 91.054733 43071.378906 92.546806 11583.55957 92.790199 4415.180176 93.070473 75305.523438 95.049423 22899.339844 103.054657 483850.59375 105.045319 8629.69043 107.049507 133024.953125 114.171852 5083.290039 118.065193 6222.790039 119.073509 8128.649902 120.081047 10200248.0 121.065033 5160.680176 131.04921 288618.40625 148.075439 9173.570312 149.059784 250455.375 164.514771 4368.149902 166.086258 5163959.5 305.852448 4893.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016285133 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_227.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285133 SCANS=7096 51.20554 1233.560059 64.491867 1207.810059 115.785179 1351.920044 118.777206 1351.680054 120.080971 4144.890137 166.085892 2771.330078 176.676437 1563.800049 188.068192 77858.4375 368.246338 1509.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016285135 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_227.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285135 SCANS=7097 51.0448 1185.800049 58.066059 12156.519531 69.070686 4953.649902 75.609413 1293.930054 83.061272 1871.0 84.045067 4439.379883 84.081444 5313.879883 85.668198 1789.560059 86.097076 400044.5 87.100311 13632.709961 88.103752 3351.25 106.049072 2086.370117 109.07666 1497.969971 112.03994 3710.919922 123.092201 1629.660034 127.086617 4560.629883 129.102097 6032.990234 130.742737 1644.619995 132.102051 292593.375 138.102493 6426.640137 140.034195 14016.330078 140.081528 4160.0 152.118057 4414.839844 154.09729 6976.439941 155.081207 5505.580078 158.044708 23803.449219 166.097855 14202.179688 166.133911 33082.429688 167.105576 10633.349609 167.137512 3012.590088 168.10463 1430.319946 168.14032 2748.699951 194.128983 24675.939453 194.867401 1688.790039 195.132736 2636.590088 196.133362 3237.909912 203.738876 1486.099976 215.140015 3101.889893 216.132217 24490.490234 218.150269 8039.370117 242.132095 1830.98999 243.134995 20867.099609 244.127335 247163.03125 289.186035 106972.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016285137 PEPMASS=399.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_227.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285137 SCANS=7098 55.055191 8777.19043 57.068211 2041.569946 57.070782 28190.699219 58.655258 1485.530029 59.049969 2180.610107 69.070534 1982.160034 70.065903 50116.980469 71.069206 8486.799805 74.097092 1721.780029 81.07048 2315.77002 83.086067 14829.820312 86.097107 2274.399902 88.112648 4772.950195 93.070343 2419.580078 95.086143 3481.350098 98.984467 11626.650391 101.096443 25680.080078 104.320847 1418.619995 109.101097 2044.819946 111.079674 1772.530029 116.070869 120745.703125 117.074318 29788.970703 119.0849 1509.51001 124.999809 4440.129883 142.122086 2108.610107 143.010361 10691.30957 144.080765 50518.570312 159.091827 2604.100098 159.730682 1599.699951 161.107086 2851.699951 173.725555 1701.709961 186.091934 1756.430054 199.07283 78192.398438 202.125046 1676.949951 225.085876 1854.329956 243.09848 3932.98999 243.965286 1935.280029 247.744156 1824.48999 299.161743 18982.039062 328.345306 2318.76001 329.350586 3953.389893 335.314789 3911.25 351.077179 1735.719971 381.319336 52573.300781 399.229156 21899.320312 399.300629 2418.459961 399.429321 61724.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016285139 PEPMASS=313.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_227.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285139 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285139 SCANS=7099 55.461868 1316.040039 58.065899 5755.529785 69.872841 1299.709961 72.419243 1258.579956 74.006691 16962.710938 84.081612 1445.560059 86.097076 74608.0625 91.054802 15459.790039 92.017128 9209.389648 92.426567 1645.459961 95.049507 5089.680176 105.978432 1492.930054 119.049469 37866.601562 120.011688 27077.490234 121.298897 1403.079956 122.027237 4867.669922 123.044327 55866.660156 129.102524 15778.089844 131.993912 4619.660156 132.102097 36413.929688 136.006134 3511.310059 136.07579 170917.609375 141.998108 1588.22998 144.013504 8907.639648 144.997147 3370.389893 146.026566 2392.620117 147.044006 26931.289062 148.043091 8186.930176 159.952301 2350.060059 164.001068 21294.240234 164.037811 2376.350098 165.054688 150748.765625 169.097321 19380.830078 177.962692 3802.379883 177.998749 13077.150391 182.081253 133371.890625 192.032486 56370.679688 194.048325 11979.700195 205.993835 3769.969971 214.091949 1873.119995 214.15477 40777.128906 214.173859 2827.850098 225.171249 2187.26001 240.231705 2415.780029 243.997345 1845.339966 250.020493 2271.0 267.011627 2251.379883 267.047333 5964.379883 268.129913 9314.719727 268.263763 7610.350098 270.228271 1614.109985 300.181305 1745.819946 313.050903 4857.459961 313.187103 25702.859375 313.229523 3020.610107 313.321075 4292.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016285141 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)19-12(7-3-5-9-17)15(22)20-13(16(23)24)8-4-6-10-18/h12-13H,1,3-10,17-18H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=HWZNNKVZSOUTMI-STQMWFEESA-N PUBMED=AP_227.mzML:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285141 SCANS=7100 56.407452 1312.349976 58.066151 1659.109985 60.982712 1372.359985 65.673477 1173.880005 66.327347 1202.839966 66.733833 1378.449951 70.065918 9209.929688 86.097122 9778.389648 87.100838 1791.349976 98.096878 6409.100098 103.796288 1452.25 112.087067 4629.040039 114.055397 2907.75 125.071136 3754.870117 129.102417 17703.460938 142.086349 105196.023438 144.081009 3697.919922 145.083954 3965.75 149.936707 1910.97998 153.101791 1646.199951 166.097488 4556.629883 168.112976 8090.319824 169.096222 1595.030029 169.116241 6216.700195 181.096756 3996.939941 199.243378 1663.02002 214.067001 1974.47998 215.140335 2328.340088 227.121323 1106.75 227.138962 50788.121094 272.196808 112425.398438 298.173309 10044.620117 343.148376 2752.48999 343.232941 15859.69043 345.275574 1656.319946 END IONS BEGIN IONS TITLE=CCMSLIB00016285143 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_227.mzML:scan:2958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285143 SCANS=7101 54.520691 1240.349976 60.430901 1249.869995 60.54958 1209.25 69.034187 1655.119995 89.039261 1955.530029 95.06089 6680.259766 95.620461 1388.439941 96.063911 2428.47998 97.941704 1384.300049 98.060562 2411.48999 99.044472 7971.879883 112.08725 5633.290039 116.049797 2719.110107 116.070831 6259.450195 117.935921 1413.849976 118.065666 3371.080078 127.315887 1567.02002 130.104446 1431.560059 134.060135 2241.449951 144.044434 45386.070312 162.055023 7490.850098 188.034195 192756.96875 216.065491 146152.53125 229.0616 1625.089966 234.075851 33617.199219 258.112213 9128.370117 268.428741 1805.599976 296.232025 2067.280029 343.722717 1704.630005 349.242279 7148.220215 349.31012 11855.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016285146 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_227.mzML:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285146 SCANS=7102 58.066071 35712.941406 72.081589 11172.879883 77.039307 2072.469971 80.365356 1570.079956 83.061111 5084.430176 84.081459 25454.210938 85.076576 2508.449951 86.097092 314473.0 91.054817 54084.300781 91.060654 2792.550049 93.070541 2340.0 95.049721 27385.800781 97.452682 1633.459961 103.054657 5169.009766 107.049698 5402.370117 109.064827 2128.639893 111.092087 19096.789062 112.11245 2108.409912 113.107803 2347.879883 116.96637 4056.330078 118.065178 3455.139893 119.049454 124329.726562 121.065102 6394.839844 123.044312 186156.71875 125.107758 5425.680176 126.102791 2123.679932 127.122902 2323.550049 136.07579 572190.5 138.066086 2189.120117 139.123047 1938.819946 140.106949 4805.910156 141.998154 2612.699951 144.065796 7844.25 147.044083 82821.65625 156.026474 1996.959961 165.054688 437331.125 167.105591 11126.889648 168.113205 32655.599609 170.128601 3437.5 172.008377 70390.976562 173.987579 2462.199951 182.081268 315446.75 182.165237 230994.21875 186.996124 2199.030029 200.003372 66324.90625 210.160095 1045839.75 223.017319 2191.929932 237.123215 26004.599609 255.047195 3516.280029 255.132889 10281.209961 255.217834 435270.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016285147 PEPMASS=544.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-tryptophan_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H49N3O5/c1-4-6-7-8-9-10-11-12-13-14-19-27(35)30(37)33-26(29(36)34-28(31(38)39)22(3)5-2)20-23-21-32-25-18-16-15-17-24(23)25/h15-18,21-22,26-28,32,35H,4-14,19-20H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t22-,26-,27?,28-/m0/s1 INCHIAUX=IICZWHOONJKHPR-OFZWAZRWSA-N PUBMED=AP_227.mzML:scan:2909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285147 SCANS=7103 54.880489 4604.430176 65.662338 4393.02002 66.387199 5349.160156 67.054939 17050.199219 68.05024 37886.5 69.034203 9175.410156 69.070511 10346.950195 72.340714 4750.120117 73.872726 4640.470215 79.054878 31271.279297 81.045547 5987.72998 81.070587 42975.789062 83.061028 65172.480469 83.086281 13568.019531 86.660606 4927.299805 91.054848 30390.140625 93.070503 56012.75 93.79615 5212.220215 95.060928 869387.875 95.086067 64610.179688 105.043983 5734.370117 105.070389 69148.578125 107.085991 107518.890625 108.06826 13181.009766 109.065033 7672.830078 109.101486 65228.078125 111.081047 32874.289062 111.091797 32843.160156 112.087303 480094.0 117.070137 18214.099609 119.085831 77817.960938 121.101379 81168.367188 123.091888 469023.875 123.11718 15667.040039 129.070038 14598.80957 131.085754 56302.539062 133.101257 63514.261719 135.116714 65579.8125 137.096161 17722.960938 138.066467 27167.720703 139.050308 64706.199219 140.118042 71495.703125 143.085587 36478.320312 145.101196 86035.390625 147.116821 90109.328125 149.132645 42472.789062 155.081573 115888.546875 156.076782 223248.953125 157.101303 74027.648438 159.116776 91547.34375 161.095947 9418.429688 161.132355 72482.203125 163.148849 15844.870117 164.117645 6006.890137 166.097168 8101.180176 167.081512 441151.28125 169.100937 33338.519531 171.116745 90976.632812 173.097137 6808.080078 173.132599 104583.296875 175.112961 6089.299805 175.148117 45798.808594 181.100464 7253.740234 182.108551 12416.480469 183.116989 30287.460938 184.108063 2122748.25 185.132706 55807.300781 187.148087 67518.71875 189.127502 24618.669922 189.164047 28925.150391 195.117264 13478.219727 196.124756 6543.919922 197.132492 91755.65625 199.148163 91643.742188 201.16394 77108.851562 203.143326 18083.169922 203.178818 6206.189941 209.133194 12541.660156 210.087662 14783.80957 210.279831 6396.560059 211.148239 35543.410156 213.164108 62402.519531 215.143188 87844.046875 215.178772 29219.769531 217.158844 22226.810547 225.163528 59301.878906 226.1185 8153.709961 227.179596 24295.449219 229.158371 35019.039062 231.175949 13211.75 236.138519 8034.589844 237.163574 16994.359375 239.179077 13001.280273 241.194229 9863.75 243.174347 27838.710938 251.179321 22874.259766 253.195496 8665.009766 257.190643 10128.379883 265.195221 17017.300781 267.210541 26777.070312 269.189178 7567.839844 281.226379 43072.140625 283.2099 12201.540039 283.241699 153212.53125 292.167999 7828.689941 297.25769 16123.040039 307.241577 106782.546875 325.252472 95116.796875 330.987915 7653.359863 397.085938 6360.209961 418.322327 20942.769531 436.331848 92775.671875 454.343201 54952.910156 464.365326 10741.769531 470.970123 6564.72998 482.372833 17421.099609 490.342804 78652.296875 508.353363 902798.25 526.363953 1944301.25 544.37439 1091433.875 END IONS BEGIN IONS TITLE=CCMSLIB00016285150 PEPMASS=456.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_glycine_L-asparagine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C24H45N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)26-19-23(30)27-20(24(31)32)18-21(25)28/h20H,2-19H2,1H3,(H2,25,28)(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1 INCHIAUX=BPOPXJTTYZBXBT-FQEVSTJZSA-N PUBMED=AP_227.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285150 SCANS=7104 58.896271 1783.439941 64.857933 1465.630005 68.079674 1871.72998 78.711189 1593.199951 84.250587 1758.900024 87.747543 1669.819946 88.112617 19481.470703 95.981529 1978.77002 105.069061 1741.459961 120.0812 2555.899902 144.080383 11973.160156 145.084061 3027.070068 147.06781 2432.469971 160.075821 13752.879883 162.091232 17300.109375 166.087463 1757.349976 172.0755 37794.5 174.091492 2708.73999 180.024857 1734.589966 189.102127 76805.9375 197.944061 1878.47998 200.070633 30787.900391 200.08812 3337.560059 217.096893 8093.129883 277.158844 1960.51001 286.19043 2636.370117 287.174957 27834.900391 304.201508 7977.100098 324.194916 3121.76001 341.222015 30764.349609 369.218994 4261.180176 456.345001 63324.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016285151 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-methionine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(24-26-39-2)30(36)34-28(31(37)38)22-20-21-25-32/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/b11-10-/t27-,28-/m0/s1 INCHIAUX=BYKDHKJFYPOPJR-FOJSFJRRSA-N PUBMED=AP_227.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285151 SCANS=7105 55.187229 1803.079956 63.561329 1783.02002 64.594978 1868.640015 67.055153 2126.76001 68.050148 2785.830078 72.216263 2043.699951 79.054901 2800.669922 81.070534 6448.25 83.060928 14513.269531 83.086143 2842.929932 87.258278 2263.76001 87.324913 2204.409912 91.054764 4838.240234 93.070511 7839.22998 95.060951 304158.5625 95.08593 8724.080078 105.070229 9180.429688 107.085953 14436.540039 111.080933 3325.909912 112.087334 525671.25 118.462784 2514.169922 119.085747 14412.790039 121.101669 13629.490234 131.085846 10587.410156 133.10083 10746.110352 135.116959 8893.799805 137.095718 2372.899902 138.065857 13129.950195 142.674011 2074.090088 143.085678 6475.290039 145.101532 12583.139648 147.117004 12342.530273 149.132095 5470.240234 155.08551 3629.629883 157.101593 7683.319824 159.116776 11860.860352 161.132401 13074.200195 169.101471 5163.47998 171.117386 10976.209961 173.132568 24565.339844 175.148331 7975.529785 183.117645 3828.0 185.132797 7121.75 187.14801 11209.730469 189.127228 4731.140137 189.163513 4197.410156 197.132263 12916.94043 199.149094 18360.669922 201.163162 13148.839844 211.147781 5498.549805 213.164108 9817.30957 215.143158 13335.450195 215.179077 4115.810059 217.158981 3842.550049 225.163879 8865.589844 227.179199 3279.800049 229.159714 6341.990234 238.006805 2517.909912 239.180267 3692.25 243.174347 4146.970215 243.711029 2336.47998 265.195312 3533.090088 267.213043 2817.659912 281.224609 11447.55957 283.242279 30541.449219 307.240723 16092.780273 325.252136 20554.660156 364.962738 2563.77002 418.321716 58934.5 436.332275 331335.875 454.341919 57354.480469 534.407166 7818.029785 552.326294 3184.850098 552.416016 252990.890625 570.426575 665982.75 END IONS BEGIN IONS TITLE=CCMSLIB00016285153 PEPMASS=679.634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_227.mzML:scan:3570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285153 SCANS=7106 54.957901 1952.430054 56.091702 1878.0 59.822369 1701.23999 72.045021 8119.669922 74.097214 12417.519531 79.791672 2224.939941 99.903954 1876.560059 100.076088 27150.419922 135.236542 1909.849976 142.122803 8088.47998 146.403244 2210.939941 147.118256 2359.129883 156.138474 6544.419922 170.153381 3198.790039 184.169952 2682.780029 205.091614 2197.330078 242.247467 2684.919922 256.205688 2269.52002 336.325592 155723.84375 350.341583 8091.97998 662.75116 2324.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016285156 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285156 SCANS=7107 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285157 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285157 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285157 SCANS=7108 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285160 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285160 SCANS=7109 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285162 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285162 SCANS=7110 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285164 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285164 SCANS=7111 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285166 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285166 SCANS=7112 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285169 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285169 SCANS=7113 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285171 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285171 SCANS=7114 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285173 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_227.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285173 SCANS=7115 53.87434 1366.01001 59.890869 1312.439941 72.014236 1486.97998 79.677193 1375.829956 84.081398 7312.77002 86.097 12561.349609 91.054863 25270.189453 95.049606 11618.330078 101.62056 1600.589966 102.007179 1829.680054 103.054604 2009.72998 103.302452 1786.660034 107.049561 1957.079956 118.065811 1556.859985 119.049454 61180.621094 121.065041 1666.369995 123.044296 92484.398438 130.086548 2225.379883 132.101257 1880.469971 136.07579 301940.625 147.044144 46567.089844 147.113464 1983.0 158.026108 2768.379883 165.054688 274177.53125 172.075806 6061.830078 175.052353 3040.110107 176.037064 3878.649902 182.081268 280359.59375 186.021332 3600.47998 188.03656 3015.879883 189.101898 3141.97998 200.071106 4794.209961 204.031754 6845.200195 217.097504 2108.610107 232.02832 2694.060059 247.042969 2225.669922 271.109314 3279.97998 278.336487 1853.599976 289.122345 10202.639648 299.104706 4092.98999 313.2901 1749.209961 317.115479 30819.140625 346.175293 5045.540039 363.202332 4975.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016285175 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285175 SCANS=7116 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016285177 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285177 SCANS=7117 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016285179 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_L-alanine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H20N2O6/c1-6(15)4-5-9(17)14-10(8(3)16)11(18)13-7(2)12(19)20/h7-8,10,16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7-,8+,10-/m0/s1 INCHIAUX=CHOROMNDIUDMDJ-XKSSXDPKSA-N PUBMED=AP_227.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285179 SCANS=7118 51.0448 1185.800049 58.066059 12156.519531 69.070686 4953.649902 75.609413 1293.930054 83.061272 1871.0 84.045067 4439.379883 84.081444 5313.879883 85.668198 1789.560059 86.097076 400044.5 87.100311 13632.709961 88.103752 3351.25 106.049072 2086.370117 109.07666 1497.969971 112.03994 3710.919922 123.092201 1629.660034 127.086617 4560.629883 129.102097 6032.990234 130.742737 1644.619995 132.102051 292593.375 138.102493 6426.640137 140.034195 14016.330078 140.081528 4160.0 152.118057 4414.839844 154.09729 6976.439941 155.081207 5505.580078 158.044708 23803.449219 166.097855 14202.179688 166.133911 33082.429688 167.105576 10633.349609 167.137512 3012.590088 168.10463 1430.319946 168.14032 2748.699951 194.128983 24675.939453 194.867401 1688.790039 195.132736 2636.590088 196.133362 3237.909912 203.738876 1486.099976 215.140015 3101.889893 216.132217 24490.490234 218.150269 8039.370117 242.132095 1830.98999 243.134995 20867.099609 244.127335 247163.03125 289.186035 106972.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016285181 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285181 SCANS=7119 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285183 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285183 SCANS=7120 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285185 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_227.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285185 SCANS=7121 55.05508 4259.410156 56.05035 7725.890137 58.065899 6162.439941 58.789009 1252.27002 60.22541 1290.359985 68.050194 5457.359863 69.034149 1312.890015 69.143547 1272.959961 70.065933 60792.640625 72.081596 19142.009766 72.110039 1510.52002 74.024391 33627.25 80.212868 1644.780029 81.070343 4118.100098 83.19706 1533.640015 84.081429 19287.669922 90.656807 1434.540039 92.38485 1734.420044 93.070297 2975.550049 96.044647 5340.839844 96.081284 6769.620117 97.076637 1759.25 98.060562 11754.230469 98.096916 27311.730469 100.112259 9265.110352 102.055412 64505.160156 108.080994 5233.950195 110.059631 1589.670044 110.096771 130579.476562 114.055222 17602.800781 116.070923 125209.117188 117.749977 1515.920044 124.075844 2250.22998 126.092117 1897.52002 128.070877 20343.109375 129.066193 3755.649902 130.086227 8250.459961 136.075958 3168.540039 138.127594 3149.080078 142.086334 174957.5 144.101913 221946.875 146.044983 8717.469727 151.785538 1583.329956 153.102219 104012.578125 154.085968 19297.630859 156.102341 1623.48999 164.244827 1354.640015 168.102051 1726.77002 170.153702 4775.220215 174.076096 14672.910156 179.068375 1039.709961 179.081375 44205.769531 181.133606 14984.040039 182.117599 56835.589844 182.134064 2677.100098 197.091782 10247.549805 199.143997 43202.269531 199.161972 2660.560059 202.107407 10077.629883 225.12323 159427.0625 227.138626 2251.51001 227.175537 5052.689941 240.2332 4061.100098 271.165039 313857.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016285187 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_227.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285187 SCANS=7122 50.702381 971.140015 52.676319 974.219971 57.070759 1276.670044 58.475632 1064.27002 67.244164 1165.290039 70.065948 7701.22998 72.081444 2340.969971 74.024208 4110.740234 75.171722 1365.189941 84.08136 2647.899902 86.097122 1386.550049 87.693428 1235.319946 93.141533 1206.26001 98.096817 3057.850098 100.111977 1658.02002 102.055344 8114.549805 103.250504 1488.439941 110.096916 10470.509766 116.07093 15554.410156 128.071121 2520.120117 130.085968 1642.839966 142.086319 16650.080078 144.102066 24360.880859 145.13356 3036.399902 153.102386 11647.070312 154.086166 2332.280029 156.137527 1538.689941 170.153687 3843.469971 178.481674 1340.890015 179.081436 5560.850098 182.117569 5849.580078 197.091385 1521.670044 199.144501 6064.430176 200.58577 1341.079956 225.123123 16812.310547 240.231903 4000.679932 248.041351 1626.150024 271.16507 34959.179688 271.191925 2615.409912 271.239777 1544.939941 271.275116 2597.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016285189 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(15-11(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=GFMDONDCJDOUJO-AGROOBSYSA-N PUBMED=AP_227.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285189 SCANS=7123 64.74398 1140.310059 66.935982 1210.449951 70.582657 1201.880005 71.046356 1972.410034 71.04995 30861.550781 74.024384 2865.300049 88.516472 1347.790039 90.97731 9085.719727 97.079781 1426.189941 100.075439 1410.300049 100.168793 1216.939941 101.071243 8063.549805 102.055443 14339.259766 113.926628 1423.969971 128.070679 1338.790039 130.086319 13044.0 151.36174 1417.5 153.102249 28843.199219 153.113861 2448.669922 154.085922 1333.640015 171.112656 12080.179688 172.096832 2095.879883 197.0923 6842.319824 200.128235 3503.77002 202.04509 2673.899902 215.102905 5757.620117 220.934921 3706.820068 243.134033 25899.369141 248.086182 7953.220215 271.1651 3192.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016285191 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(15-11(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=GFMDONDCJDOUJO-AGROOBSYSA-N PUBMED=AP_227.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285191 SCANS=7124 52.647289 1326.839966 53.648258 1176.829956 84.439331 1478.920044 94.900261 1353.859985 117.775238 1294.579956 123.497871 1398.109985 135.04425 17953.609375 141.834351 1186.030029 146.699707 1251.829956 149.568802 1258.949951 161.0961 19859.849609 171.11322 1600.880005 175.084167 5059.830078 177.054657 1978.829956 181.990982 1493.920044 183.806213 1404.839966 192.679718 1222.579956 193.095291 8159.459961 239.136017 1517.099976 265.11618 34596.480469 293.147827 2611.040039 311.157806 177240.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016285193 PEPMASS=393.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-histidine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C20H32N4O4/c1-3-4-5-6-7-8-9-10-11-18(25)24-17(12-16-13-21-14-22-16)19(26)23-15(2)20(27)28/h3,13-15,17H,1,4-12H2,2H3,(H,21,22)(H,23,26)(H,24,25)(H,27,28)/t15-,17-/m0/s1 INCHIAUX=MUWNJQOXPNAEAY-RDJZCZTQSA-N PUBMED=AP_227.mzML:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285193 SCANS=7125 53.173901 8513.200195 55.630459 9666.980469 58.066021 95983.90625 77.03978 12752.129883 83.853813 10018.400391 84.081497 81209.648438 86.060768 36768.191406 86.097092 219565.84375 91.054878 30386.259766 92.553596 13104.139648 93.070343 23324.75 103.054817 68872.203125 103.123306 80281.867188 105.070419 45604.699219 113.107697 28707.429688 119.073433 114033.898438 120.081062 1992757.125 120.495872 9615.389648 129.102402 2846082.25 130.05014 16833.669922 131.085693 114036.203125 146.060181 284674.46875 148.112122 793834.8125 148.269226 10986.759766 158.081573 16584.380859 164.070648 141465.5 169.052551 11670.259766 174.160339 94687.65625 175.087128 16962.019531 176.105484 11552.469727 186.099701 12968.660156 188.107285 13751.650391 192.101883 4088424.25 205.134979 17697.5 219.112976 37561.671875 220.096771 101494.40625 231.112564 65935.953125 265.154663 370350.59375 276.172211 17304.849609 277.154602 1968442.0 322.212402 3256412.25 348.190155 32601.380859 393.249908 191602.375 395.619049 11398.620117 409.36969 13098.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016285195 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_227.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285195 SCANS=7126 56.050419 39016.378906 61.00872 2267.179932 61.011539 19792.25 62.35384 1231.109985 63.684589 1308.150024 72.08165 1635.969971 74.024498 3759.77002 74.060722 2763.159912 78.470177 1291.349976 84.045311 4174.370117 84.081459 2112.159912 85.02906 1645.099976 86.097153 4247.930176 87.026932 11745.75 102.055443 30976.830078 104.053307 200913.109375 105.037262 2023.170044 112.112106 2737.820068 113.517471 1747.589966 114.289619 1383.829956 132.101929 2071.0 133.031891 237699.171875 138.102722 2218.27002 150.058411 467244.125 152.070511 2332.429932 152.10173 4488.689941 153.354782 1522.439941 158.044922 6390.540039 168.058929 4354.629883 186.069611 2565.790039 199.599411 1741.849976 290.178558 1893.589966 291.886292 1529.890015 307.163635 2670.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016285197 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_227.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285197 SCANS=7127 51.0448 1185.800049 58.066059 12156.519531 69.070686 4953.649902 75.609413 1293.930054 83.061272 1871.0 84.045067 4439.379883 84.081444 5313.879883 85.668198 1789.560059 86.097076 400044.5 87.100311 13632.709961 88.103752 3351.25 106.049072 2086.370117 109.07666 1497.969971 112.03994 3710.919922 123.092201 1629.660034 127.086617 4560.629883 129.102097 6032.990234 130.742737 1644.619995 132.102051 292593.375 138.102493 6426.640137 140.034195 14016.330078 140.081528 4160.0 152.118057 4414.839844 154.09729 6976.439941 155.081207 5505.580078 158.044708 23803.449219 166.097855 14202.179688 166.133911 33082.429688 167.105576 10633.349609 167.137512 3012.590088 168.10463 1430.319946 168.14032 2748.699951 194.128983 24675.939453 194.867401 1688.790039 195.132736 2636.590088 196.133362 3237.909912 203.738876 1486.099976 215.140015 3101.889893 216.132217 24490.490234 218.150269 8039.370117 242.132095 1830.98999 243.134995 20867.099609 244.127335 247163.03125 289.186035 106972.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016285199 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285199 SCANS=7128 50.56649 1055.109985 54.287861 1188.790039 54.74036 1196.640015 56.149342 1098.530029 56.306149 1380.839966 56.940441 1080.52002 70.065933 110344.5625 72.081398 1384.23999 74.024384 3897.310059 74.747673 1224.890015 80.691116 1150.400024 86.097023 1710.430054 90.055481 5549.100098 106.376823 1632.469971 110.072243 2004.670044 112.112679 2639.419922 116.070938 481029.4375 122.027153 8092.890137 130.065369 2720.929932 138.103119 2040.25 151.983536 6112.870117 172.060028 2265.469971 196.134857 1547.51001 218.716187 1494.5 273.161896 2885.959961 273.211151 1546.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285201 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_216.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285201 SCANS=7129 56.032589 995.200012 58.148941 1214.48999 60.242889 1268.640015 60.450062 1098.859985 67.655647 1263.349976 69.070648 13207.450195 72.081482 1334.119995 84.045013 4419.509766 86.097107 315142.46875 87.759163 1254.26001 90.331177 1253.839966 92.547531 3273.0 97.166939 1559.5 112.039917 3427.300049 118.123093 1751.050049 131.500717 1583.079956 132.102066 339857.75 140.034302 10774.259766 150.174774 1396.369995 158.045013 22703.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016285203 PEPMASS=547.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(36)33-28(24-26-20-22-27(35)23-21-26)31(37)34-30(25(2)3)32(38)39/h20-23,25,28,30,35H,4-19,24H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t28-,30-/m0/s1 INCHIAUX=AEHODBBIURMESX-JDXGNMNLSA-N PUBMED=AP_216.mzML:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285203 SCANS=7130 55.05505 11790.759766 67.05513 16114.719727 69.070717 60945.511719 73.472816 2545.290039 77.040001 3126.120117 78.785606 2411.060059 79.054878 13825.490234 80.189247 3004.75 81.07061 37139.191406 83.086082 12887.69043 83.621132 3246.899902 84.081398 12711.860352 85.065483 8751.19043 86.097061 24723.789062 91.054787 19217.099609 92.546829 3752.300049 93.070541 29648.330078 95.086098 40719.878906 97.06501 2921.48999 97.101562 9856.169922 98.060753 2829.389893 100.076271 5258.399902 102.055344 26552.759766 105.070297 64387.488281 107.085983 58231.640625 109.06514 4722.700195 109.101562 30320.349609 111.117393 4259.319824 112.076103 135188.53125 113.981018 3249.080078 117.070442 15508.929688 119.085808 62765.359375 121.101387 29145.490234 123.08049 8171.5 123.116982 10423.44043 125.096489 6929.910156 127.086731 15727.259766 129.06987 11770.740234 129.102432 498226.6875 130.086472 22573.189453 131.085693 57815.5 133.101273 53961.011719 134.649414 3185.040039 135.116852 23062.939453 137.096542 5803.490234 142.077896 5643.359863 143.085648 49618.671875 144.080933 10735.080078 144.093521 4101.379883 145.084122 3682.580078 145.101288 89607.492188 147.116791 46122.210938 149.096649 5248.950195 149.132446 12510.870117 155.085129 18745.210938 156.102753 6722.129883 157.101227 93491.359375 158.117905 22100.060547 159.116913 101509.046875 161.132599 25962.460938 163.11174 6485.319824 163.148499 3615.97998 167.085037 4861.790039 167.118164 14194.429688 168.092819 3304.219971 168.138336 3552.620117 169.101089 34058.878906 170.108673 6439.629883 171.116776 70450.882812 173.132706 29327.849609 175.112045 11571.549805 175.144257 137860.578125 177.12764 7467.879883 179.085785 5899.100098 181.101303 12019.660156 183.116104 53197.71875 185.096786 15569.660156 185.132523 78903.976562 185.148499 5785.209961 187.111725 15418.780273 187.147919 32949.230469 189.127701 8077.870117 189.164032 9784.099609 193.101578 3051.879883 194.109329 6927.700195 195.117325 14574.429688 196.124863 7905.939941 197.131958 34051.949219 199.111832 4059.040039 199.148239 114808.429688 201.12709 5183.279785 201.163788 29161.400391 203.14325 7816.919922 207.117081 7318.399902 209.132599 112058.09375 210.140182 4613.290039 211.14444 288296.125 213.129532 7846.169922 213.163879 124352.523438 213.184525 6289.830078 215.143646 6489.200195 215.178818 14632.070312 217.159012 6236.959961 221.132233 5993.890137 223.148224 22326.080078 225.162643 45054.621094 227.14328 94315.671875 227.17894 90636.328125 229.158676 23473.939453 231.174255 12986.980469 235.148087 10143.75 237.16217 37261.441406 239.178253 27166.25 241.158798 13743.280273 241.19458 58378.039062 243.174515 16405.550781 249.16362 11176.009766 251.175629 36290.289062 253.165436 2733.73999 253.192978 18503.080078 255.175278 11355.709961 255.210754 3272.25 257.185974 53705.449219 263.177826 28394.710938 265.191589 37570.421875 267.175049 4823.160156 267.208832 8618.179688 277.19223 21261.929688 279.208313 15302.790039 281.191223 7876.879883 281.22464 5190.009766 283.243561 3436.629883 289.191833 3260.320068 291.207306 7827.279785 293.225861 23303.550781 295.20636 22355.570312 295.24231 35603.828125 303.206024 5154.399902 305.222961 7328.910156 309.223236 7126.910156 309.258667 9712.830078 317.222992 4705.439941 319.241974 129330.070312 331.236633 4006.419922 337.252533 288375.25 343.238281 9088.389648 345.253174 5628.569824 355.234924 22389.839844 357.252686 14802.480469 359.26825 7334.22998 369.253967 6402.759766 371.268677 10928.650391 383.270294 6118.209961 409.286407 3835.649902 410.987396 3059.469971 411.301514 9654.599609 423.300659 8723.490234 437.351807 10686.629883 439.368683 104341.53125 447.338623 5720.189941 457.380524 14435.230469 465.347748 1100073.25 483.358215 44930.480469 493.381866 3629.870117 511.389648 265436.4375 518.096863 4354.02002 526.810242 3183.47998 529.401245 56563.878906 547.287781 4497.169922 547.412659 6759.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016285205 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285205 SCANS=7131 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285208 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285208 SCANS=7132 50.56649 1055.109985 54.287861 1188.790039 54.74036 1196.640015 56.149342 1098.530029 56.306149 1380.839966 56.940441 1080.52002 70.065933 110344.5625 72.081398 1384.23999 74.024384 3897.310059 74.747673 1224.890015 80.691116 1150.400024 86.097023 1710.430054 90.055481 5549.100098 106.376823 1632.469971 110.072243 2004.670044 112.112679 2639.419922 116.070938 481029.4375 122.027153 8092.890137 130.065369 2720.929932 138.103119 2040.25 151.983536 6112.870117 172.060028 2265.469971 196.134857 1547.51001 218.716187 1494.5 273.161896 2885.959961 273.211151 1546.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285210 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_216.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285210 SCANS=7133 53.752911 1038.939941 56.149269 988.280029 57.547371 1217.880005 69.070557 2126.820068 69.451172 1132.0 70.786987 1219.880005 71.04982 4146.339844 72.866127 1231.430054 90.055527 5586.209961 90.977203 2734.810059 91.059067 1494.089966 98.060608 2268.409912 99.044594 43481.878906 102.328041 1278.0 110.060463 3262.780029 112.075867 5269.77002 129.102371 19295.330078 136.076935 1387.130005 151.751144 1327.97998 166.12175 1313.51001 175.143845 4145.609863 181.133255 3240.570068 208.954453 1476.0 209.128387 49438.609375 227.138992 29386.560547 255.1698 2205.48999 273.156891 1493.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016285212 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_216.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285212 SCANS=7134 53.752911 1038.939941 56.149269 988.280029 57.547371 1217.880005 69.070557 2126.820068 69.451172 1132.0 70.786987 1219.880005 71.04982 4146.339844 72.866127 1231.430054 90.055527 5586.209961 90.977203 2734.810059 91.059067 1494.089966 98.060608 2268.409912 99.044594 43481.878906 102.328041 1278.0 110.060463 3262.780029 112.075867 5269.77002 129.102371 19295.330078 136.076935 1387.130005 151.751144 1327.97998 166.12175 1313.51001 175.143845 4145.609863 181.133255 3240.570068 208.954453 1476.0 209.128387 49438.609375 227.138992 29386.560547 255.1698 2205.48999 273.156891 1493.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016285214 PEPMASS=555.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-methionine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(34)32-27(23-24-38-4)30(35)33-28(31(36)37)25-26(2)3/h12-13,26-28H,5-11,14-25H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)/b13-12-/t27-,28-/m0/s1 INCHIAUX=CMDZGWAWXBCPAJ-PLDONSIASA-N PUBMED=AP_216.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285214 SCANS=7135 55.372971 1596.52002 58.959202 1634.880005 61.456409 1973.939941 66.703537 1583.130005 79.054779 1961.290039 81.070374 2566.139893 91.055077 2811.300049 92.858368 1900.060059 93.070557 7202.77002 95.085983 3362.050049 97.211662 2140.419922 100.07637 6859.640137 100.745743 2105.810059 103.054367 1789.209961 105.07032 4523.620117 107.085983 5516.299805 109.101562 3197.030029 117.070442 2648.810059 119.085983 8727.320312 121.065102 108524.8125 121.101303 3862.139893 124.231903 2488.110107 131.085785 6997.509766 133.102386 4650.470215 136.07576 4220.950195 138.091415 51144.21875 143.085983 5084.819824 145.101227 8431.969727 147.117126 5819.470215 157.101532 9283.179688 159.11702 11646.019531 161.132858 3961.25 169.102005 2387.0 171.117157 8345.0 173.133377 3944.199951 176.106522 2529.02002 183.116043 4933.779785 185.132751 10060.889648 187.148453 3555.820068 192.102631 3149.02002 197.13327 3322.179932 199.148117 16430.679688 201.162659 2674.5 209.133179 8033.439941 211.148895 2566.040039 213.163788 18445.490234 215.143402 2286.820068 220.133286 35569.578125 225.162735 3361.26001 227.143234 7699.200195 227.179001 10532.799805 231.174973 4226.22998 234.147736 2790.129883 239.180344 2413.550049 241.195465 8092.799805 260.165619 3894.25 274.180573 4288.299805 276.566467 2442.139893 293.227509 2615.070068 295.213135 2183.340088 295.241211 9512.490234 319.242157 17694.419922 337.252563 38077.660156 364.227234 5424.060059 378.244171 2849.449951 474.336639 185762.890625 492.346252 34179.128906 492.41153 3109.570068 510.35791 11843.490234 522.489136 2461.850098 555.378235 82338.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016285216 PEPMASS=555.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-methionine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25-38-4)30(35)33-29(31(36)37)26(3)6-2/h13-14,26-27,29H,5-12,15-25H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t26-,27+,29-/m0/s1 INCHIAUX=CEBPWSSCFVUTKX-UYMVWOCBSA-N PUBMED=AP_216.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285216 SCANS=7136 55.372971 1596.52002 58.959202 1634.880005 61.456409 1973.939941 66.703537 1583.130005 79.054779 1961.290039 81.070374 2566.139893 91.055077 2811.300049 92.858368 1900.060059 93.070557 7202.77002 95.085983 3362.050049 97.211662 2140.419922 100.07637 6859.640137 100.745743 2105.810059 103.054367 1789.209961 105.07032 4523.620117 107.085983 5516.299805 109.101562 3197.030029 117.070442 2648.810059 119.085983 8727.320312 121.065102 108524.8125 121.101303 3862.139893 124.231903 2488.110107 131.085785 6997.509766 133.102386 4650.470215 136.07576 4220.950195 138.091415 51144.21875 143.085983 5084.819824 145.101227 8431.969727 147.117126 5819.470215 157.101532 9283.179688 159.11702 11646.019531 161.132858 3961.25 169.102005 2387.0 171.117157 8345.0 173.133377 3944.199951 176.106522 2529.02002 183.116043 4933.779785 185.132751 10060.889648 187.148453 3555.820068 192.102631 3149.02002 197.13327 3322.179932 199.148117 16430.679688 201.162659 2674.5 209.133179 8033.439941 211.148895 2566.040039 213.163788 18445.490234 215.143402 2286.820068 220.133286 35569.578125 225.162735 3361.26001 227.143234 7699.200195 227.179001 10532.799805 231.174973 4226.22998 234.147736 2790.129883 239.180344 2413.550049 241.195465 8092.799805 260.165619 3894.25 274.180573 4288.299805 276.566467 2442.139893 293.227509 2615.070068 295.213135 2183.340088 295.241211 9512.490234 319.242157 17694.419922 337.252563 38077.660156 364.227234 5424.060059 378.244171 2849.449951 474.336639 185762.890625 492.346252 34179.128906 492.41153 3109.570068 510.35791 11843.490234 522.489136 2461.850098 555.378235 82338.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016285218 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_216.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285218 SCANS=7137 50.016521 1699.160034 51.024021 1660.890015 58.263809 1913.829956 70.377052 1864.829956 77.039574 6691.970215 79.054993 8793.730469 91.05471 15006.280273 92.554031 5498.830078 93.070534 25286.220703 95.049797 8809.69043 102.046928 2094.969971 103.05471 160024.140625 105.044991 4062.75 107.049629 41377.898438 118.064957 2655.25 120.0811 3238974.0 121.06488 2344.48999 127.435364 2106.919922 131.049271 92168.640625 148.077225 2777.709961 149.059845 77688.65625 162.704559 2190.159912 164.919968 5081.220215 166.086319 1616549.375 167.069504 3802.77002 188.867172 2163.879883 207.483047 1921.089966 230.920135 1938.01001 254.754105 2205.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016285220 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_216.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285220 SCANS=7138 54.503132 1433.069946 64.075577 1152.589966 84.757812 1357.75 105.010773 1316.800049 151.905197 1301.420044 160.075928 2369.679932 188.068298 161076.140625 192.583649 1659.910034 265.781677 1531.859985 293.254517 1421.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016285222 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JJNLWUWCAVJZCR-ZZMAAMMKSA-N PUBMED=AP_216.mzML:scan:3148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285222 SCANS=7139 52.875431 1724.459961 56.603401 1675.810059 58.462921 1943.349976 87.044777 4947.97998 89.060364 141311.0 90.063698 23169.699219 90.964073 2055.149902 92.546654 3828.620117 103.039268 4959.879883 107.070549 12092.009766 108.073914 3636.5 117.069962 2690.840088 119.979286 1983.380005 126.630302 1902.280029 130.065796 2254.909912 130.086746 9572.610352 133.086075 149738.484375 134.089493 42225.578125 139.042557 1794.920044 144.080872 300815.78125 160.075119 2642.030029 161.10733 36692.378906 177.112091 49504.480469 178.115341 11970.30957 192.784576 2206.699951 221.13826 4990.540039 239.148956 6498.52002 263.455536 2385.429932 266.969727 2170.27002 283.176056 7179.02002 284.179199 4959.509766 327.201752 32654.369141 327.60733 2457.370117 328.204498 34296.308594 367.372711 3078.929932 406.310455 4426.180176 408.326355 5435.870117 423.336487 17182.849609 425.353119 37527.359375 445.321747 2754.570068 527.496338 7075.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016285224 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_216.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285224 SCANS=7140 50.56649 1055.109985 54.287861 1188.790039 54.74036 1196.640015 56.149342 1098.530029 56.306149 1380.839966 56.940441 1080.52002 70.065933 110344.5625 72.081398 1384.23999 74.024384 3897.310059 74.747673 1224.890015 80.691116 1150.400024 86.097023 1710.430054 90.055481 5549.100098 106.376823 1632.469971 110.072243 2004.670044 112.112679 2639.419922 116.070938 481029.4375 122.027153 8092.890137 130.065369 2720.929932 138.103119 2040.25 151.983536 6112.870117 172.060028 2265.469971 196.134857 1547.51001 218.716187 1494.5 273.161896 2885.959961 273.211151 1546.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285227 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-4-6-9(2)12(21)19-10(3)13(22)20-15(17)18-8-5-7-11(16)14(23)24/h9-11H,4-8,16H2,1-3H3,(H,19,21)(H,23,24)(H3,17,18,20,22)/t9?,10-,11-/m0/s1 INCHIAUX=UUXORBFXFZITMM-DVRYWGNFSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285227 SCANS=7141 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285229 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285229 SCANS=7142 51.895439 1011.359985 53.25766 1136.459961 56.866699 1170.780029 58.065929 1475.27002 60.056499 2705.800049 62.002621 1508.359985 70.062378 1814.810059 70.065987 21680.470703 72.081673 13869.419922 74.024483 5424.5 83.440392 1292.02002 84.081512 11642.80957 86.096893 1471.810059 88.039963 3961.47998 95.06102 1871.890015 96.529747 1459.439941 98.060143 2371.389893 98.097023 19342.779297 98.207123 1474.180054 100.112587 2327.840088 102.049026 3032.149902 102.055481 36339.578125 102.265129 1311.540039 110.096802 7808.049805 114.055267 9386.519531 114.102997 5101.339844 116.070992 42369.671875 130.086456 38731.578125 131.129333 8102.149902 137.759293 1507.079956 141.101715 1691.359985 142.086365 123315.15625 144.081085 2514.669922 144.102036 54823.511719 153.102249 4357.759766 157.076767 2108.290039 159.112946 1723.449951 161.128601 3851.899902 166.309326 1640.199951 187.144165 170544.234375 199.144302 20748.640625 213.123856 2024.680054 213.159927 3877.649902 225.102722 3022.669922 237.581085 2459.629883 242.127518 2063.840088 256.165863 10087.830078 259.156921 2022.130005 290.092529 3611.679932 302.137604 4191.629883 302.207245 98725.210938 302.642822 4080.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016285231 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-3-4-5-8-12(21)19-10(2)13(22)20-11(14(23)24)7-6-9-18-15(16)17/h10-11H,3-9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=WKUCBBYRBVMANO-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285231 SCANS=7143 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285233 PEPMASS=573.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-phenylalanine_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C35H60N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-33(38)36-31(28-30-24-21-20-22-25-30)34(39)37-32(35(40)41)27-29(2)3/h20-22,24-25,29,31-32H,4-19,23,26-28H2,1-3H3,(H,36,38)(H,37,39)(H,40,41)/t31-,32-/m0/s1 INCHIAUX=NTMRCIPAAREFGM-ACHIHNKUSA-N PUBMED=AP_216.mzML:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285233 SCANS=7144 55.613621 1624.050049 55.825329 1605.660034 57.90654 1509.359985 63.5481 1967.319946 65.400917 1765.23999 66.565781 1634.859985 69.852562 1915.969971 79.508858 1634.550049 88.112846 4788.189941 105.070183 2008.359985 107.086197 2062.429932 119.74572 1680.719971 123.260712 1919.339966 132.101471 2453.199951 170.1539 7369.509766 227.177887 2652.050049 255.453842 1948.73999 337.254395 4248.899902 424.356781 21479.410156 573.398865 3405.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016285235 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285235 SCANS=7145 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285237 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_216.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285237 SCANS=7146 53.752911 1038.939941 56.149269 988.280029 57.547371 1217.880005 69.070557 2126.820068 69.451172 1132.0 70.786987 1219.880005 71.04982 4146.339844 72.866127 1231.430054 90.055527 5586.209961 90.977203 2734.810059 91.059067 1494.089966 98.060608 2268.409912 99.044594 43481.878906 102.328041 1278.0 110.060463 3262.780029 112.075867 5269.77002 129.102371 19295.330078 136.076935 1387.130005 151.751144 1327.97998 166.12175 1313.51001 175.143845 4145.609863 181.133255 3240.570068 208.954453 1476.0 209.128387 49438.609375 227.138992 29386.560547 255.1698 2205.48999 273.156891 1493.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016285239 PEPMASS=416.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-15-12-11-13-17(22)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=UGGLJOOTHZVUQT-AOIWGVFYSA-N PUBMED=AP_216.mzML:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285239 SCANS=7147 56.050529 1632.420044 57.070591 6355.77002 60.92836 1446.550049 72.044907 2027.02002 72.081459 3392.76001 74.024353 2125.949951 95.086342 1721.709961 98.060463 6167.089844 101.071533 2511.0 102.055557 12036.990234 104.505089 1627.069946 113.071373 29135.640625 119.085831 16528.699219 120.089203 9769.919922 122.447197 1831.369995 127.086433 4569.779785 127.111794 9875.650391 128.107269 8756.790039 130.086349 8535.339844 134.485077 1680.209961 135.080368 1593.859985 144.080887 5452.22998 145.059448 1868.130005 155.11795 54764.890625 156.101395 1917.0 173.091751 2122.97998 184.153809 1523.380005 184.169525 43713.339844 185.131927 2044.439941 198.123672 255173.5625 198.184982 4721.029785 199.10817 7672.529785 227.139084 21150.009766 244.165527 40799.980469 253.194778 4204.950195 268.737701 1983.22998 271.204773 3103.040039 273.180542 3324.51001 290.207855 7240.680176 324.228241 37317.199219 335.236298 2825.560059 353.245819 2218.850098 370.269958 43041.679688 380.29425 5642.52002 398.305267 4641.759766 416.317871 16950.589844 431.34314 1802.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016285241 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-cysteine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H54N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)30-25(24-36)28(33)31-23-20-21-26(31)29(34)35/h25-26,36H,2-24H2,1H3,(H,30,32)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=HVLUWSZRURLWGV-UIOOFZCWSA-N PUBMED=AP_216.mzML:scan:3148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285241 SCANS=7148 52.875431 1724.459961 56.603401 1675.810059 58.462921 1943.349976 87.044777 4947.97998 89.060364 141311.0 90.063698 23169.699219 90.964073 2055.149902 92.546654 3828.620117 103.039268 4959.879883 107.070549 12092.009766 108.073914 3636.5 117.069962 2690.840088 119.979286 1983.380005 126.630302 1902.280029 130.065796 2254.909912 130.086746 9572.610352 133.086075 149738.484375 134.089493 42225.578125 139.042557 1794.920044 144.080872 300815.78125 160.075119 2642.030029 161.10733 36692.378906 177.112091 49504.480469 178.115341 11970.30957 192.784576 2206.699951 221.13826 4990.540039 239.148956 6498.52002 263.455536 2385.429932 266.969727 2170.27002 283.176056 7179.02002 284.179199 4959.509766 327.201752 32654.369141 327.60733 2457.370117 328.204498 34296.308594 367.372711 3078.929932 406.310455 4426.180176 408.326355 5435.870117 423.336487 17182.849609 425.353119 37527.359375 445.321747 2754.570068 527.496338 7075.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016285244 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285244 SCANS=7149 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285246 PEPMASS=343.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H30N2O5/c1-3-4-5-6-7-10-14(21)18-15(12(2)20)16(22)19-11-8-9-13(19)17(23)24/h12-13,15,20H,3-11H2,1-2H3,(H,18,21)(H,23,24)/t12-,13+,15+/m1/s1 INCHIAUX=RISRCPSRDFCUPM-IPYPFGDCSA-N PUBMED=AP_216.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285246 SCANS=7150 72.50383 1450.26001 74.024391 2282.719971 81.896347 1441.880005 84.081306 5478.290039 102.055473 12863.480469 104.668419 1424.119995 130.086441 15915.450195 144.080765 2864.580078 199.144012 44537.25 201.030731 1579.880005 211.828705 1775.439941 216.387802 1379.689941 239.410904 1446.849976 343.221954 3015.51001 344.634949 1422.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016285248 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_216.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285248 SCANS=7151 56.0504 39284.390625 61.011532 21085.380859 72.081703 2246.830078 74.024353 2658.800049 74.060677 5298.839844 79.982559 1567.349976 84.044853 2288.929932 84.081383 3678.169922 86.096947 4952.759766 87.027153 7121.319824 102.055473 37468.238281 104.053307 209730.921875 105.037277 3213.100098 110.757294 1448.310059 112.112488 3394.26001 119.072853 1913.0 129.138702 1886.079956 132.101807 1818.930054 133.031891 238897.171875 140.034271 3467.620117 150.058411 512591.78125 152.071243 1975.98999 158.044678 5762.959961 162.091583 1982.23999 168.05986 1926.869995 212.533676 1703.319946 238.039673 1624.650024 256.049255 3267.459961 279.169342 2353.850098 290.173401 1619.390015 295.128815 1908.569946 307.166077 3466.550049 315.443115 1580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016285250 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_216.mzML:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285250 SCANS=7152 61.748001 1243.969971 62.63599 1246.23999 62.98671 1177.719971 71.086609 3427.679932 72.081512 1802.920044 89.060417 3552.699951 92.553398 2418.060059 102.055359 2983.899902 113.071198 9040.0 127.086807 2774.530029 133.085434 3379.209961 139.319565 1441.75 145.061127 2154.23999 155.118027 20267.150391 170.153885 6453.819824 170.844467 1641.910034 173.092285 3547.850098 177.112518 1791.819946 185.094437 1730.380005 190.076584 1562.77002 194.006592 1577.410034 198.12381 45979.570312 198.142365 2528.350098 227.139328 12618.450195 244.165497 20520.070312 290.209351 2108.959961 342.238342 17172.509766 381.970428 1878.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016285252 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285252 SCANS=7153 51.895439 1011.359985 53.25766 1136.459961 56.866699 1170.780029 58.065929 1475.27002 60.056499 2705.800049 62.002621 1508.359985 70.062378 1814.810059 70.065987 21680.470703 72.081673 13869.419922 74.024483 5424.5 83.440392 1292.02002 84.081512 11642.80957 86.096893 1471.810059 88.039963 3961.47998 95.06102 1871.890015 96.529747 1459.439941 98.060143 2371.389893 98.097023 19342.779297 98.207123 1474.180054 100.112587 2327.840088 102.049026 3032.149902 102.055481 36339.578125 102.265129 1311.540039 110.096802 7808.049805 114.055267 9386.519531 114.102997 5101.339844 116.070992 42369.671875 130.086456 38731.578125 131.129333 8102.149902 137.759293 1507.079956 141.101715 1691.359985 142.086365 123315.15625 144.081085 2514.669922 144.102036 54823.511719 153.102249 4357.759766 157.076767 2108.290039 159.112946 1723.449951 161.128601 3851.899902 166.309326 1640.199951 187.144165 170544.234375 199.144302 20748.640625 213.123856 2024.680054 213.159927 3877.649902 225.102722 3022.669922 237.581085 2459.629883 242.127518 2063.840088 256.165863 10087.830078 259.156921 2022.130005 290.092529 3611.679932 302.137604 4191.629883 302.207245 98725.210938 302.642822 4080.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016285254 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_216.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285254 SCANS=7154 53.075951 1571.47998 56.983372 1621.699951 57.651989 1380.469971 67.423149 1717.569946 69.070686 3546.649902 69.205917 1463.5 77.039513 2573.909912 83.069511 1537.219971 86.097061 127806.140625 91.054787 53760.988281 92.5532 2124.350098 94.986862 1710.790039 95.049744 26534.970703 103.054573 4002.350098 107.0494 5385.399902 118.06546 2751.550049 119.049423 123361.132812 121.065163 5178.709961 123.034927 3821.050049 123.044243 182929.515625 132.10202 117170.648438 136.075729 583190.5625 137.059769 3230.169922 147.044022 94741.578125 151.408386 1925.079956 165.054642 497838.90625 182.081161 433145.21875 190.519745 1529.329956 268.261627 3137.649902 310.485229 1931.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016285256 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_216.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285256 SCANS=7155 50.016521 1699.160034 51.024021 1660.890015 58.263809 1913.829956 70.377052 1864.829956 77.039574 6691.970215 79.054993 8793.730469 91.05471 15006.280273 92.554031 5498.830078 93.070534 25286.220703 95.049797 8809.69043 102.046928 2094.969971 103.05471 160024.140625 105.044991 4062.75 107.049629 41377.898438 118.064957 2655.25 120.0811 3238974.0 121.06488 2344.48999 127.435364 2106.919922 131.049271 92168.640625 148.077225 2777.709961 149.059845 77688.65625 162.704559 2190.159912 164.919968 5081.220215 166.086319 1616549.375 167.069504 3802.77002 188.867172 2163.879883 207.483047 1921.089966 230.920135 1938.01001 254.754105 2205.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016285258 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_216.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285258 SCANS=7156 54.503132 1433.069946 64.075577 1152.589966 84.757812 1357.75 105.010773 1316.800049 151.905197 1301.420044 160.075928 2369.679932 188.068298 161076.140625 192.583649 1659.910034 265.781677 1531.859985 293.254517 1421.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016285260 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_216.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285260 SCANS=7157 53.752911 1038.939941 56.149269 988.280029 57.547371 1217.880005 69.070557 2126.820068 69.451172 1132.0 70.786987 1219.880005 71.04982 4146.339844 72.866127 1231.430054 90.055527 5586.209961 90.977203 2734.810059 91.059067 1494.089966 98.060608 2268.409912 99.044594 43481.878906 102.328041 1278.0 110.060463 3262.780029 112.075867 5269.77002 129.102371 19295.330078 136.076935 1387.130005 151.751144 1327.97998 166.12175 1313.51001 175.143845 4145.609863 181.133255 3240.570068 208.954453 1476.0 209.128387 49438.609375 227.138992 29386.560547 255.1698 2205.48999 273.156891 1493.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016285263 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285263 SCANS=7158 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285265 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-4-6-9(2)12(21)19-10(3)13(22)20-11(14(23)24)7-5-8-18-15(16)17/h9-11H,4-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=FGURUEMWBDRMNL-DVRYWGNFSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285265 SCANS=7159 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285267 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285267 SCANS=7160 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285269 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-arginine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-4-6-9(2)12(21)20-15(17)18-8-5-7-11(16)13(22)19-10(3)14(23)24/h9-11H,4-8,16H2,1-3H3,(H,19,22)(H,23,24)(H3,17,18,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=QITNBNRZVVNWGS-DVRYWGNFSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285269 SCANS=7161 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285271 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-2-5-12(17)15-8-3-6-10(15)13(18)16-9-4-7-11(16)14(19)20/h10-11H,3-4,6-9H2,1H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=DWGJAGFKEFELET-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:1829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285271 SCANS=7162 52.123581 1128.439941 53.660641 1134.609985 54.040581 916.419983 55.018829 2777.5 61.641392 1217.380005 67.666107 1108.930054 69.593407 1164.150024 80.948128 2170.600098 120.044724 1686.790039 120.080757 2125.699951 144.080734 13667.370117 145.084488 24077.039062 146.023758 27794.259766 146.059433 8659.679688 149.023483 1670.689941 156.044312 4878.529785 160.075928 1880.349976 162.054901 25715.070312 164.930679 1736.23999 170.060425 8004.620117 174.055038 289899.375 188.070663 53479.441406 188.08728 2743.570068 216.065536 80331.476562 234.076874 3296.0 234.132584 1867.699951 262.10788 10283.94043 303.276459 1529.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016285273 PEPMASS=335.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-aspartic acid (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C12H18N2O7S/c1-6(15)10(18)13-7(3-4-22-2)11(19)14-8(12(20)21)5-9(16)17/h7-8H,3-5H2,1-2H3,(H,13,18)(H,14,19)(H,16,17)(H,20,21)/t7-,8+/m1/s1 INCHIAUX=ABCHRWRDOWQCKT-SFYZADRCSA-N PUBMED=AP_216.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285273 SCANS=7163 65.942253 1254.199951 84.960312 1859.329956 151.442719 1442.319946 169.578995 1957.079956 172.767853 1423.930054 213.043137 3437.820068 220.028366 7232.240234 238.038681 24143.369141 248.023575 3591.320068 248.059525 1495.339966 256.049164 10164.620117 266.03363 4666.060059 266.069855 5530.560059 284.080566 3352.929932 294.065369 9505.219727 312.075043 5199.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016285275 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_216.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285275 SCANS=7164 53.075951 1571.47998 56.983372 1621.699951 57.651989 1380.469971 67.423149 1717.569946 69.070686 3546.649902 69.205917 1463.5 77.039513 2573.909912 83.069511 1537.219971 86.097061 127806.140625 91.054787 53760.988281 92.5532 2124.350098 94.986862 1710.790039 95.049744 26534.970703 103.054573 4002.350098 107.0494 5385.399902 118.06546 2751.550049 119.049423 123361.132812 121.065163 5178.709961 123.034927 3821.050049 123.044243 182929.515625 132.10202 117170.648438 136.075729 583190.5625 137.059769 3230.169922 147.044022 94741.578125 151.408386 1925.079956 165.054642 497838.90625 182.081161 433145.21875 190.519745 1529.329956 268.261627 3137.649902 310.485229 1931.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016285277 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_216.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285277 SCANS=7165 65.039436 2385.050049 84.081528 13410.759766 86.097054 14261.129883 91.054817 55499.839844 95.049721 28693.410156 98.096977 2262.47998 103.054581 4064.23999 107.049393 6505.560059 107.358757 1686.829956 109.065399 2781.050049 114.091927 2109.27002 118.065491 3387.399902 119.049438 142792.953125 121.065269 6067.970215 123.044289 200226.875 130.086655 3812.560059 136.075745 672225.375 137.06012 2082.060059 147.044067 103021.71875 147.112762 3555.679932 158.026321 2245.459961 160.076202 4645.25 162.091263 2721.530029 165.054657 559543.5 172.075836 8104.72998 173.139954 2359.439941 176.037323 3448.679932 182.081192 573016.0625 186.020721 3250.919922 188.036469 4081.97998 189.102081 3145.77002 200.070404 4695.709961 204.031311 6753.919922 232.025803 3952.600098 233.029434 2650.0 264.793884 1828.73999 271.110168 2255.659912 289.120361 7675.009766 299.105255 3800.300049 309.37619 2330.879883 317.115479 27607.470703 337.196381 2004.459961 346.175842 10521.370117 363.200958 10890.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016285279 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_216.mzML:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285279 SCANS=7166 57.993431 1187.420044 60.177238 1045.170044 61.29211 1026.060059 61.99292 1233.099976 62.323528 1080.569946 62.467781 1234.040039 69.248894 1216.97998 70.062378 2350.419922 70.065918 31661.550781 90.05555 2100.699951 92.548157 1532.02002 97.519447 1266.719971 98.096687 7565.419922 101.187088 1192.160034 113.071274 27792.380859 114.055237 19580.970703 129.038696 1079.589966 139.050232 7471.310059 141.066254 3445.889893 141.102905 2240.310059 142.086304 101986.59375 185.092422 5184.049805 187.107773 3882.590088 192.666962 1284.439941 213.087616 2258.780029 231.09729 10235.120117 248.06636 1845.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016285281 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-arginine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-3-4-5-8-12(21)20-15(17)18-9-6-7-11(16)13(22)19-10(2)14(23)24/h10-11H,3-9,16H2,1-2H3,(H,19,22)(H,23,24)(H3,17,18,20,21)/t10-,11-/m0/s1 INCHIAUX=MLSHKHSKYCJPKY-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285281 SCANS=7167 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285284 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285284 SCANS=7168 51.895439 1011.359985 53.25766 1136.459961 56.866699 1170.780029 58.065929 1475.27002 60.056499 2705.800049 62.002621 1508.359985 70.062378 1814.810059 70.065987 21680.470703 72.081673 13869.419922 74.024483 5424.5 83.440392 1292.02002 84.081512 11642.80957 86.096893 1471.810059 88.039963 3961.47998 95.06102 1871.890015 96.529747 1459.439941 98.060143 2371.389893 98.097023 19342.779297 98.207123 1474.180054 100.112587 2327.840088 102.049026 3032.149902 102.055481 36339.578125 102.265129 1311.540039 110.096802 7808.049805 114.055267 9386.519531 114.102997 5101.339844 116.070992 42369.671875 130.086456 38731.578125 131.129333 8102.149902 137.759293 1507.079956 141.101715 1691.359985 142.086365 123315.15625 144.081085 2514.669922 144.102036 54823.511719 153.102249 4357.759766 157.076767 2108.290039 159.112946 1723.449951 161.128601 3851.899902 166.309326 1640.199951 187.144165 170544.234375 199.144302 20748.640625 213.123856 2024.680054 213.159927 3877.649902 225.102722 3022.669922 237.581085 2459.629883 242.127518 2063.840088 256.165863 10087.830078 259.156921 2022.130005 290.092529 3611.679932 302.137604 4191.629883 302.207245 98725.210938 302.642822 4080.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016285285 PEPMASS=343.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-threonine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H30N2O5/c1-3-4-5-6-7-8-9-10-11-14(21)19-16(13(2)20)17(24)18-12-15(22)23/h3,13,16,20H,1,4-12H2,2H3,(H,18,24)(H,19,21)(H,22,23)/t13-,16+/m1/s1 INCHIAUX=GBRZIRGIYCXLDI-CJNGLKHVSA-N PUBMED=AP_216.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285285 SCANS=7169 72.50383 1450.26001 74.024391 2282.719971 81.896347 1441.880005 84.081306 5478.290039 102.055473 12863.480469 104.668419 1424.119995 130.086441 15915.450195 144.080765 2864.580078 199.144012 44537.25 201.030731 1579.880005 211.828705 1775.439941 216.387802 1379.689941 239.410904 1446.849976 343.221954 3015.51001 344.634949 1422.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016285287 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_216.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285287 SCANS=7170 65.039436 2385.050049 84.081528 13410.759766 86.097054 14261.129883 91.054817 55499.839844 95.049721 28693.410156 98.096977 2262.47998 103.054581 4064.23999 107.049393 6505.560059 107.358757 1686.829956 109.065399 2781.050049 114.091927 2109.27002 118.065491 3387.399902 119.049438 142792.953125 121.065269 6067.970215 123.044289 200226.875 130.086655 3812.560059 136.075745 672225.375 137.06012 2082.060059 147.044067 103021.71875 147.112762 3555.679932 158.026321 2245.459961 160.076202 4645.25 162.091263 2721.530029 165.054657 559543.5 172.075836 8104.72998 173.139954 2359.439941 176.037323 3448.679932 182.081192 573016.0625 186.020721 3250.919922 188.036469 4081.97998 189.102081 3145.77002 200.070404 4695.709961 204.031311 6753.919922 232.025803 3952.600098 233.029434 2650.0 264.793884 1828.73999 271.110168 2255.659912 289.120361 7675.009766 299.105255 3800.300049 309.37619 2330.879883 317.115479 27607.470703 337.196381 2004.459961 346.175842 10521.370117 363.200958 10890.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016285289 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_216.mzML:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285289 SCANS=7171 53.039501 5024.490234 77.039543 6321.060059 87.688332 2230.090088 91.054817 78063.070312 92.552933 4495.990234 93.070473 184307.265625 95.04969 30335.980469 103.054718 116975.28125 105.045013 7877.0 105.070267 4028.280029 107.04937 5825.080078 118.065338 4635.959961 119.049408 15268.160156 121.065079 2752363.0 126.556763 2589.169922 135.043777 12901.540039 136.075699 3563.699951 146.060135 52691.121094 147.044022 8807.44043 147.080414 2957.52002 149.096176 136234.796875 163.062485 6074.180176 163.075226 2270.969971 164.070572 1148284.375 165.054611 58911.300781 174.06546 2670.97998 174.091232 4207.5 192.101776 102327.023438 193.085999 331089.90625 208.060501 202535.328125 226.071976 9897.620117 236.091675 1873504.25 238.144226 2554.409912 254.101303 10730.389648 282.105164 3319.51001 282.133453 38105.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016285291 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_216.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285291 SCANS=7172 53.752911 1038.939941 56.149269 988.280029 57.547371 1217.880005 69.070557 2126.820068 69.451172 1132.0 70.786987 1219.880005 71.04982 4146.339844 72.866127 1231.430054 90.055527 5586.209961 90.977203 2734.810059 91.059067 1494.089966 98.060608 2268.409912 99.044594 43481.878906 102.328041 1278.0 110.060463 3262.780029 112.075867 5269.77002 129.102371 19295.330078 136.076935 1387.130005 151.751144 1327.97998 166.12175 1313.51001 175.143845 4145.609863 181.133255 3240.570068 208.954453 1476.0 209.128387 49438.609375 227.138992 29386.560547 255.1698 2205.48999 273.156891 1493.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016285293 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_216.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285293 SCANS=7173 53.075951 1571.47998 56.983372 1621.699951 57.651989 1380.469971 67.423149 1717.569946 69.070686 3546.649902 69.205917 1463.5 77.039513 2573.909912 83.069511 1537.219971 86.097061 127806.140625 91.054787 53760.988281 92.5532 2124.350098 94.986862 1710.790039 95.049744 26534.970703 103.054573 4002.350098 107.0494 5385.399902 118.06546 2751.550049 119.049423 123361.132812 121.065163 5178.709961 123.034927 3821.050049 123.044243 182929.515625 132.10202 117170.648438 136.075729 583190.5625 137.059769 3230.169922 147.044022 94741.578125 151.408386 1925.079956 165.054642 497838.90625 182.081161 433145.21875 190.519745 1529.329956 268.261627 3137.649902 310.485229 1931.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016285295 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285295 SCANS=7174 61.00132 1204.369995 63.178249 1190.98999 81.548149 1261.079956 87.044617 10845.019531 90.977013 2037.23999 94.065697 2075.219971 106.066116 2287.909912 115.039322 6300.009766 115.075401 6435.259766 115.313408 1427.310059 118.06543 2466.830078 120.044472 15259.089844 121.064697 2288.350098 130.055664 2206.389893 130.065292 34428.378906 133.049652 3051.97998 143.058975 2126.48999 143.070389 43232.898438 144.045486 1486.819946 144.080887 17322.619141 148.075684 77801.140625 154.065826 1708.099976 158.060013 47459.691406 162.091263 53672.039062 172.075653 33005.101562 176.070526 2671.090088 190.086304 64933.578125 200.070633 43440.308594 213.543152 1308.880005 218.081177 110847.078125 220.513657 1534.339966 234.961304 2190.290039 236.12796 5066.919922 236.16394 2071.949951 240.232742 2402.679932 246.112305 4479.910156 281.171204 2116.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016285297 PEPMASS=335.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-aspartic acid_L-methionine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H18N2O7S/c1-6(15)10(18)14-8(5-9(16)17)11(19)13-7(12(20)21)3-4-22-2/h7-8H,3-5H2,1-2H3,(H,13,19)(H,14,18)(H,16,17)(H,20,21)/t7-,8-/m0/s1 INCHIAUX=WOCCZOZQYDJQFZ-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285297 SCANS=7175 65.942253 1254.199951 84.960312 1859.329956 151.442719 1442.319946 169.578995 1957.079956 172.767853 1423.930054 213.043137 3437.820068 220.028366 7232.240234 238.038681 24143.369141 248.023575 3591.320068 248.059525 1495.339966 256.049164 10164.620117 266.03363 4666.060059 266.069855 5530.560059 284.080566 3352.929932 294.065369 9505.219727 312.075043 5199.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016285300 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_216.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285300 SCANS=7176 65.039436 2385.050049 84.081528 13410.759766 86.097054 14261.129883 91.054817 55499.839844 95.049721 28693.410156 98.096977 2262.47998 103.054581 4064.23999 107.049393 6505.560059 107.358757 1686.829956 109.065399 2781.050049 114.091927 2109.27002 118.065491 3387.399902 119.049438 142792.953125 121.065269 6067.970215 123.044289 200226.875 130.086655 3812.560059 136.075745 672225.375 137.06012 2082.060059 147.044067 103021.71875 147.112762 3555.679932 158.026321 2245.459961 160.076202 4645.25 162.091263 2721.530029 165.054657 559543.5 172.075836 8104.72998 173.139954 2359.439941 176.037323 3448.679932 182.081192 573016.0625 186.020721 3250.919922 188.036469 4081.97998 189.102081 3145.77002 200.070404 4695.709961 204.031311 6753.919922 232.025803 3952.600098 233.029434 2650.0 264.793884 1828.73999 271.110168 2255.659912 289.120361 7675.009766 299.105255 3800.300049 309.37619 2330.879883 317.115479 27607.470703 337.196381 2004.459961 346.175842 10521.370117 363.200958 10890.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016285301 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285301 SCANS=7177 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285303 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_216.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285303 SCANS=7178 53.752911 1038.939941 56.149269 988.280029 57.547371 1217.880005 69.070557 2126.820068 69.451172 1132.0 70.786987 1219.880005 71.04982 4146.339844 72.866127 1231.430054 90.055527 5586.209961 90.977203 2734.810059 91.059067 1494.089966 98.060608 2268.409912 99.044594 43481.878906 102.328041 1278.0 110.060463 3262.780029 112.075867 5269.77002 129.102371 19295.330078 136.076935 1387.130005 151.751144 1327.97998 166.12175 1313.51001 175.143845 4145.609863 181.133255 3240.570068 208.954453 1476.0 209.128387 49438.609375 227.138992 29386.560547 255.1698 2205.48999 273.156891 1493.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016285305 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285305 SCANS=7179 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285307 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_216.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285307 SCANS=7180 50.56649 1055.109985 54.287861 1188.790039 54.74036 1196.640015 56.149342 1098.530029 56.306149 1380.839966 56.940441 1080.52002 70.065933 110344.5625 72.081398 1384.23999 74.024384 3897.310059 74.747673 1224.890015 80.691116 1150.400024 86.097023 1710.430054 90.055481 5549.100098 106.376823 1632.469971 110.072243 2004.670044 112.112679 2639.419922 116.070938 481029.4375 122.027153 8092.890137 130.065369 2720.929932 138.103119 2040.25 151.983536 6112.870117 172.060028 2265.469971 196.134857 1547.51001 218.716187 1494.5 273.161896 2885.959961 273.211151 1546.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285310 PEPMASS=555.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-methionine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(34)32-27(23-24-38-4)30(35)33-28(31(36)37)25-26(2)3/h12-13,26-28H,5-11,14-25H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)/b13-12-/t27-,28+/m1/s1 INCHIAUX=CMDZGWAWXBCPAJ-QJJVEWMJSA-N PUBMED=AP_216.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285310 SCANS=7181 55.372971 1596.52002 58.959202 1634.880005 61.456409 1973.939941 66.703537 1583.130005 79.054779 1961.290039 81.070374 2566.139893 91.055077 2811.300049 92.858368 1900.060059 93.070557 7202.77002 95.085983 3362.050049 97.211662 2140.419922 100.07637 6859.640137 100.745743 2105.810059 103.054367 1789.209961 105.07032 4523.620117 107.085983 5516.299805 109.101562 3197.030029 117.070442 2648.810059 119.085983 8727.320312 121.065102 108524.8125 121.101303 3862.139893 124.231903 2488.110107 131.085785 6997.509766 133.102386 4650.470215 136.07576 4220.950195 138.091415 51144.21875 143.085983 5084.819824 145.101227 8431.969727 147.117126 5819.470215 157.101532 9283.179688 159.11702 11646.019531 161.132858 3961.25 169.102005 2387.0 171.117157 8345.0 173.133377 3944.199951 176.106522 2529.02002 183.116043 4933.779785 185.132751 10060.889648 187.148453 3555.820068 192.102631 3149.02002 197.13327 3322.179932 199.148117 16430.679688 201.162659 2674.5 209.133179 8033.439941 211.148895 2566.040039 213.163788 18445.490234 215.143402 2286.820068 220.133286 35569.578125 225.162735 3361.26001 227.143234 7699.200195 227.179001 10532.799805 231.174973 4226.22998 234.147736 2790.129883 239.180344 2413.550049 241.195465 8092.799805 260.165619 3894.25 274.180573 4288.299805 276.566467 2442.139893 293.227509 2615.070068 295.213135 2183.340088 295.241211 9512.490234 319.242157 17694.419922 337.252563 38077.660156 364.227234 5424.060059 378.244171 2849.449951 474.336639 185762.890625 492.346252 34179.128906 492.41153 3109.570068 510.35791 11843.490234 522.489136 2461.850098 555.378235 82338.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016285312 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_216.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285312 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285312 SCANS=7182 53.752911 1038.939941 56.149269 988.280029 57.547371 1217.880005 69.070557 2126.820068 69.451172 1132.0 70.786987 1219.880005 71.04982 4146.339844 72.866127 1231.430054 90.055527 5586.209961 90.977203 2734.810059 91.059067 1494.089966 98.060608 2268.409912 99.044594 43481.878906 102.328041 1278.0 110.060463 3262.780029 112.075867 5269.77002 129.102371 19295.330078 136.076935 1387.130005 151.751144 1327.97998 166.12175 1313.51001 175.143845 4145.609863 181.133255 3240.570068 208.954453 1476.0 209.128387 49438.609375 227.138992 29386.560547 255.1698 2205.48999 273.156891 1493.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016285314 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_216.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285314 SCANS=7183 50.016521 1699.160034 51.024021 1660.890015 58.263809 1913.829956 70.377052 1864.829956 77.039574 6691.970215 79.054993 8793.730469 91.05471 15006.280273 92.554031 5498.830078 93.070534 25286.220703 95.049797 8809.69043 102.046928 2094.969971 103.05471 160024.140625 105.044991 4062.75 107.049629 41377.898438 118.064957 2655.25 120.0811 3238974.0 121.06488 2344.48999 127.435364 2106.919922 131.049271 92168.640625 148.077225 2777.709961 149.059845 77688.65625 162.704559 2190.159912 164.919968 5081.220215 166.086319 1616549.375 167.069504 3802.77002 188.867172 2163.879883 207.483047 1921.089966 230.920135 1938.01001 254.754105 2205.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016285315 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_216.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285315 SCANS=7184 54.503132 1433.069946 64.075577 1152.589966 84.757812 1357.75 105.010773 1316.800049 151.905197 1301.420044 160.075928 2369.679932 188.068298 161076.140625 192.583649 1659.910034 265.781677 1531.859985 293.254517 1421.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016285317 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285317 SCANS=7185 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285319 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285319 SCANS=7186 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285322 PEPMASS=416.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-15-12-11-13-17(22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=VMHBLVHCYMJWSF-AOIWGVFYSA-N PUBMED=AP_216.mzML:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285322 SCANS=7187 56.050529 1632.420044 57.070591 6355.77002 60.92836 1446.550049 72.044907 2027.02002 72.081459 3392.76001 74.024353 2125.949951 95.086342 1721.709961 98.060463 6167.089844 101.071533 2511.0 102.055557 12036.990234 104.505089 1627.069946 113.071373 29135.640625 119.085831 16528.699219 120.089203 9769.919922 122.447197 1831.369995 127.086433 4569.779785 127.111794 9875.650391 128.107269 8756.790039 130.086349 8535.339844 134.485077 1680.209961 135.080368 1593.859985 144.080887 5452.22998 145.059448 1868.130005 155.11795 54764.890625 156.101395 1917.0 173.091751 2122.97998 184.153809 1523.380005 184.169525 43713.339844 185.131927 2044.439941 198.123672 255173.5625 198.184982 4721.029785 199.10817 7672.529785 227.139084 21150.009766 244.165527 40799.980469 253.194778 4204.950195 268.737701 1983.22998 271.204773 3103.040039 273.180542 3324.51001 290.207855 7240.680176 324.228241 37317.199219 335.236298 2825.560059 353.245819 2218.850098 370.269958 43041.679688 380.29425 5642.52002 398.305267 4641.759766 416.317871 16950.589844 431.34314 1802.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016285324 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285324 SCANS=7188 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285326 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285326 SCANS=7189 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285328 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285328 SCANS=7190 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285330 PEPMASS=573.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C35H60N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32(38)37-33(29(3)5-2)34(39)36-31(35(40)41)28-30-25-22-21-23-26-30/h21-23,25-26,29,31,33H,4-20,24,27-28H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)/t29-,31+,33-/m1/s1 INCHIAUX=OYQGWEOFBWFOCO-GZNLZADCSA-N PUBMED=AP_216.mzML:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285330 SCANS=7191 55.613621 1624.050049 55.825329 1605.660034 57.90654 1509.359985 63.5481 1967.319946 65.400917 1765.23999 66.565781 1634.859985 69.852562 1915.969971 79.508858 1634.550049 88.112846 4788.189941 105.070183 2008.359985 107.086197 2062.429932 119.74572 1680.719971 123.260712 1919.339966 132.101471 2453.199951 170.1539 7369.509766 227.177887 2652.050049 255.453842 1948.73999 337.254395 4248.899902 424.356781 21479.410156 573.398865 3405.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016285332 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285332 SCANS=7192 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285334 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-arginine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-4-6-9(2)12(21)20-11(7-5-8-18-15(16)17)13(22)19-10(3)14(23)24/h9-11H,4-8H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=LVVFIOXATGMJRQ-DVRYWGNFSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285334 SCANS=7193 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285336 PEPMASS=343.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-proline_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H30N2O5/c1-3-4-5-6-7-10-14(21)19-11-8-9-13(19)16(22)18-15(12(2)20)17(23)24/h12-13,15,20H,3-11H2,1-2H3,(H,18,22)(H,23,24)/t12-,13+,15+/m1/s1 INCHIAUX=DUBAYGOKLFRVCB-IPYPFGDCSA-N PUBMED=AP_216.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285336 SCANS=7194 72.50383 1450.26001 74.024391 2282.719971 81.896347 1441.880005 84.081306 5478.290039 102.055473 12863.480469 104.668419 1424.119995 130.086441 15915.450195 144.080765 2864.580078 199.144012 44537.25 201.030731 1579.880005 211.828705 1775.439941 216.387802 1379.689941 239.410904 1446.849976 343.221954 3015.51001 344.634949 1422.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016285338 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_216.mzML:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285338 SCANS=7195 69.070557 1813.060059 89.060371 12080.25 90.977013 1449.569946 98.984596 3305.26001 107.070236 1903.680054 121.62281 1548.359985 128.049255 2876.23999 132.442719 1623.050049 133.085938 9129.700195 143.060715 2735.649902 144.044464 95936.773438 146.060135 8025.450195 162.055115 4286.709961 171.055206 5406.77002 174.055298 6972.720215 174.992081 1625.969971 177.112228 1741.47998 178.291519 1515.430054 187.050171 20726.910156 192.133057 1466.26001 199.050232 182086.578125 212.885254 1561.920044 217.060364 5413.509766 240.232208 6551.890137 241.235504 20150.759766 255.112381 22806.119141 255.136353 2454.23999 272.139191 2584.399902 298.118195 48943.089844 316.129242 3086.090088 321.014069 1612.47998 327.199738 4250.859863 END IONS BEGIN IONS TITLE=CCMSLIB00016285340 PEPMASS=328.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_glycine_L-tryptophan (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)19-10-16(22)20-14(17(23)24)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1 INCHIAUX=NIUBWVDOFOKKNN-AWEZNQCLSA-N PUBMED=AP_216.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285340 SCANS=7196 55.012791 1197.790039 70.065872 1866.670044 72.049316 1602.52002 73.452583 1404.689941 84.081123 1602.300049 92.417862 1629.540039 92.465393 1656.349976 94.851547 1477.52002 95.060753 2042.569946 107.811729 1807.890015 119.210342 1438.209961 130.065033 7584.200195 132.530716 1485.560059 149.266373 1785.569946 157.063614 2251.27002 157.076035 37310.519531 160.075867 9406.530273 170.059586 3457.209961 185.070999 47005.441406 187.086594 2330.719971 206.083237 2343.52002 213.065796 19996.410156 221.108185 2546.629883 222.078903 4542.450195 223.087952 2689.320068 224.094086 3473.22998 225.102264 33115.910156 226.097488 3263.350098 227.218979 1915.829956 236.093582 4630.080078 237.102234 51995.289062 238.106979 5294.069824 239.109039 7533.029785 246.102982 2568.600098 247.086105 2283.159912 248.118088 73812.65625 249.101944 40649.890625 249.124374 1356.219971 253.119766 3306.409912 254.128571 43175.75 264.112549 6582.930176 265.121246 20622.289062 266.128601 111359.570312 280.143127 3665.23999 281.146271 1838.589966 282.15036 21706.550781 283.177582 1690.060059 284.138367 3060.25 292.107025 6426.169922 310.118042 175971.0 311.101196 1787.550049 328.128265 72098.226562 350.285858 1607.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016285343 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_216.mzML:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285343 SCANS=7197 61.00132 1204.369995 63.178249 1190.98999 81.548149 1261.079956 87.044617 10845.019531 90.977013 2037.23999 94.065697 2075.219971 106.066116 2287.909912 115.039322 6300.009766 115.075401 6435.259766 115.313408 1427.310059 118.06543 2466.830078 120.044472 15259.089844 121.064697 2288.350098 130.055664 2206.389893 130.065292 34428.378906 133.049652 3051.97998 143.058975 2126.48999 143.070389 43232.898438 144.045486 1486.819946 144.080887 17322.619141 148.075684 77801.140625 154.065826 1708.099976 158.060013 47459.691406 162.091263 53672.039062 172.075653 33005.101562 176.070526 2671.090088 190.086304 64933.578125 200.070633 43440.308594 213.543152 1308.880005 218.081177 110847.078125 220.513657 1534.339966 234.961304 2190.290039 236.12796 5066.919922 236.16394 2071.949951 240.232742 2402.679932 246.112305 4479.910156 281.171204 2116.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016285345 PEPMASS=335.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-aspartic acid (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C12H18N2O7S/c1-6(15)10(18)13-7(3-4-22-2)11(19)14-8(12(20)21)5-9(16)17/h7-8H,3-5H2,1-2H3,(H,13,18)(H,14,19)(H,16,17)(H,20,21)/t7-,8-/m0/s1 INCHIAUX=ABCHRWRDOWQCKT-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285345 SCANS=7198 65.942253 1254.199951 84.960312 1859.329956 151.442719 1442.319946 169.578995 1957.079956 172.767853 1423.930054 213.043137 3437.820068 220.028366 7232.240234 238.038681 24143.369141 248.023575 3591.320068 248.059525 1495.339966 256.049164 10164.620117 266.03363 4666.060059 266.069855 5530.560059 284.080566 3352.929932 294.065369 9505.219727 312.075043 5199.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016285347 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285347 SCANS=7199 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285349 PEPMASS=335.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-aspartate_L-cysteine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C12H18N2O7S/c1-6(15)2-3-9(16)13-7(11(18)19)4-10(17)14-8(5-22)12(20)21/h7-8,22H,2-5H2,1H3,(H,13,16)(H,14,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1 INCHIAUX=PDCBWKJICWTIAJ-YUMQZZPRSA-M PUBMED=AP_216.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285349 SCANS=7200 65.942253 1254.199951 84.960312 1859.329956 151.442719 1442.319946 169.578995 1957.079956 172.767853 1423.930054 213.043137 3437.820068 220.028366 7232.240234 238.038681 24143.369141 248.023575 3591.320068 248.059525 1495.339966 256.049164 10164.620117 266.03363 4666.060059 266.069855 5530.560059 284.080566 3352.929932 294.065369 9505.219727 312.075043 5199.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016285351 PEPMASS=547.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(36)34-30(25(2)3)31(37)33-28(32(38)39)24-26-20-22-27(35)23-21-26/h20-23,25,28,30,35H,4-19,24H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t28-,30-/m0/s1 INCHIAUX=LVFIPVQUVIKBBZ-JDXGNMNLSA-N PUBMED=AP_216.mzML:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285351 SCANS=7201 55.05505 11790.759766 67.05513 16114.719727 69.070717 60945.511719 73.472816 2545.290039 77.040001 3126.120117 78.785606 2411.060059 79.054878 13825.490234 80.189247 3004.75 81.07061 37139.191406 83.086082 12887.69043 83.621132 3246.899902 84.081398 12711.860352 85.065483 8751.19043 86.097061 24723.789062 91.054787 19217.099609 92.546829 3752.300049 93.070541 29648.330078 95.086098 40719.878906 97.06501 2921.48999 97.101562 9856.169922 98.060753 2829.389893 100.076271 5258.399902 102.055344 26552.759766 105.070297 64387.488281 107.085983 58231.640625 109.06514 4722.700195 109.101562 30320.349609 111.117393 4259.319824 112.076103 135188.53125 113.981018 3249.080078 117.070442 15508.929688 119.085808 62765.359375 121.101387 29145.490234 123.08049 8171.5 123.116982 10423.44043 125.096489 6929.910156 127.086731 15727.259766 129.06987 11770.740234 129.102432 498226.6875 130.086472 22573.189453 131.085693 57815.5 133.101273 53961.011719 134.649414 3185.040039 135.116852 23062.939453 137.096542 5803.490234 142.077896 5643.359863 143.085648 49618.671875 144.080933 10735.080078 144.093521 4101.379883 145.084122 3682.580078 145.101288 89607.492188 147.116791 46122.210938 149.096649 5248.950195 149.132446 12510.870117 155.085129 18745.210938 156.102753 6722.129883 157.101227 93491.359375 158.117905 22100.060547 159.116913 101509.046875 161.132599 25962.460938 163.11174 6485.319824 163.148499 3615.97998 167.085037 4861.790039 167.118164 14194.429688 168.092819 3304.219971 168.138336 3552.620117 169.101089 34058.878906 170.108673 6439.629883 171.116776 70450.882812 173.132706 29327.849609 175.112045 11571.549805 175.144257 137860.578125 177.12764 7467.879883 179.085785 5899.100098 181.101303 12019.660156 183.116104 53197.71875 185.096786 15569.660156 185.132523 78903.976562 185.148499 5785.209961 187.111725 15418.780273 187.147919 32949.230469 189.127701 8077.870117 189.164032 9784.099609 193.101578 3051.879883 194.109329 6927.700195 195.117325 14574.429688 196.124863 7905.939941 197.131958 34051.949219 199.111832 4059.040039 199.148239 114808.429688 201.12709 5183.279785 201.163788 29161.400391 203.14325 7816.919922 207.117081 7318.399902 209.132599 112058.09375 210.140182 4613.290039 211.14444 288296.125 213.129532 7846.169922 213.163879 124352.523438 213.184525 6289.830078 215.143646 6489.200195 215.178818 14632.070312 217.159012 6236.959961 221.132233 5993.890137 223.148224 22326.080078 225.162643 45054.621094 227.14328 94315.671875 227.17894 90636.328125 229.158676 23473.939453 231.174255 12986.980469 235.148087 10143.75 237.16217 37261.441406 239.178253 27166.25 241.158798 13743.280273 241.19458 58378.039062 243.174515 16405.550781 249.16362 11176.009766 251.175629 36290.289062 253.165436 2733.73999 253.192978 18503.080078 255.175278 11355.709961 255.210754 3272.25 257.185974 53705.449219 263.177826 28394.710938 265.191589 37570.421875 267.175049 4823.160156 267.208832 8618.179688 277.19223 21261.929688 279.208313 15302.790039 281.191223 7876.879883 281.22464 5190.009766 283.243561 3436.629883 289.191833 3260.320068 291.207306 7827.279785 293.225861 23303.550781 295.20636 22355.570312 295.24231 35603.828125 303.206024 5154.399902 305.222961 7328.910156 309.223236 7126.910156 309.258667 9712.830078 317.222992 4705.439941 319.241974 129330.070312 331.236633 4006.419922 337.252533 288375.25 343.238281 9088.389648 345.253174 5628.569824 355.234924 22389.839844 357.252686 14802.480469 359.26825 7334.22998 369.253967 6402.759766 371.268677 10928.650391 383.270294 6118.209961 409.286407 3835.649902 410.987396 3059.469971 411.301514 9654.599609 423.300659 8723.490234 437.351807 10686.629883 439.368683 104341.53125 447.338623 5720.189941 457.380524 14435.230469 465.347748 1100073.25 483.358215 44930.480469 493.381866 3629.870117 511.389648 265436.4375 518.096863 4354.02002 526.810242 3183.47998 529.401245 56563.878906 547.287781 4497.169922 547.412659 6759.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016285353 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_216.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285353 SCANS=7202 53.075951 1571.47998 56.983372 1621.699951 57.651989 1380.469971 67.423149 1717.569946 69.070686 3546.649902 69.205917 1463.5 77.039513 2573.909912 83.069511 1537.219971 86.097061 127806.140625 91.054787 53760.988281 92.5532 2124.350098 94.986862 1710.790039 95.049744 26534.970703 103.054573 4002.350098 107.0494 5385.399902 118.06546 2751.550049 119.049423 123361.132812 121.065163 5178.709961 123.034927 3821.050049 123.044243 182929.515625 132.10202 117170.648438 136.075729 583190.5625 137.059769 3230.169922 147.044022 94741.578125 151.408386 1925.079956 165.054642 497838.90625 182.081161 433145.21875 190.519745 1529.329956 268.261627 3137.649902 310.485229 1931.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016285355 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_216.mzML:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285355 SCANS=7203 61.748001 1243.969971 62.63599 1246.23999 62.98671 1177.719971 71.086609 3427.679932 72.081512 1802.920044 89.060417 3552.699951 92.553398 2418.060059 102.055359 2983.899902 113.071198 9040.0 127.086807 2774.530029 133.085434 3379.209961 139.319565 1441.75 145.061127 2154.23999 155.118027 20267.150391 170.153885 6453.819824 170.844467 1641.910034 173.092285 3547.850098 177.112518 1791.819946 185.094437 1730.380005 190.076584 1562.77002 194.006592 1577.410034 198.12381 45979.570312 198.142365 2528.350098 227.139328 12618.450195 244.165497 20520.070312 290.209351 2108.959961 342.238342 17172.509766 381.970428 1878.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016285357 PEPMASS=335.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-aspartic acid_L-cysteine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C12H18N2O7S/c1-6(15)2-3-9(16)13-7(11(18)19)4-10(17)14-8(5-22)12(20)21/h7-8,22H,2-5H2,1H3,(H,13,16)(H,14,17)(H,18,19)(H,20,21)/t7-,8-/m0/s1 INCHIAUX=PDCBWKJICWTIAJ-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285357 SCANS=7204 65.942253 1254.199951 84.960312 1859.329956 151.442719 1442.319946 169.578995 1957.079956 172.767853 1423.930054 213.043137 3437.820068 220.028366 7232.240234 238.038681 24143.369141 248.023575 3591.320068 248.059525 1495.339966 256.049164 10164.620117 266.03363 4666.060059 266.069855 5530.560059 284.080566 3352.929932 294.065369 9505.219727 312.075043 5199.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016285359 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285359 SCANS=7205 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285361 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_216.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285361 SCANS=7206 65.039436 2385.050049 84.081528 13410.759766 86.097054 14261.129883 91.054817 55499.839844 95.049721 28693.410156 98.096977 2262.47998 103.054581 4064.23999 107.049393 6505.560059 107.358757 1686.829956 109.065399 2781.050049 114.091927 2109.27002 118.065491 3387.399902 119.049438 142792.953125 121.065269 6067.970215 123.044289 200226.875 130.086655 3812.560059 136.075745 672225.375 137.06012 2082.060059 147.044067 103021.71875 147.112762 3555.679932 158.026321 2245.459961 160.076202 4645.25 162.091263 2721.530029 165.054657 559543.5 172.075836 8104.72998 173.139954 2359.439941 176.037323 3448.679932 182.081192 573016.0625 186.020721 3250.919922 188.036469 4081.97998 189.102081 3145.77002 200.070404 4695.709961 204.031311 6753.919922 232.025803 3952.600098 233.029434 2650.0 264.793884 1828.73999 271.110168 2255.659912 289.120361 7675.009766 299.105255 3800.300049 309.37619 2330.879883 317.115479 27607.470703 337.196381 2004.459961 346.175842 10521.370117 363.200958 10890.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016285363 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_216.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285363 SCANS=7207 56.032589 995.200012 58.148941 1214.48999 60.242889 1268.640015 60.450062 1098.859985 67.655647 1263.349976 69.070648 13207.450195 72.081482 1334.119995 84.045013 4419.509766 86.097107 315142.46875 87.759163 1254.26001 90.331177 1253.839966 92.547531 3273.0 97.166939 1559.5 112.039917 3427.300049 118.123093 1751.050049 131.500717 1583.079956 132.102066 339857.75 140.034302 10774.259766 150.174774 1396.369995 158.045013 22703.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016285365 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285365 SCANS=7208 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285367 PEPMASS=335.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-aspartic acid_L-methionine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C[C@H](NC(=O)C(C)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H18N2O7S/c1-6(15)10(17)14-8(12(20)21)5-9(16)13-7(11(18)19)3-4-22-2/h7-8H,3-5H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)(H,20,21)/t7-,8-/m0/s1 INCHIAUX=NPOMLXLGKBBCCI-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285367 SCANS=7209 65.942253 1254.199951 84.960312 1859.329956 151.442719 1442.319946 169.578995 1957.079956 172.767853 1423.930054 213.043137 3437.820068 220.028366 7232.240234 238.038681 24143.369141 248.023575 3591.320068 248.059525 1495.339966 256.049164 10164.620117 266.03363 4666.060059 266.069855 5530.560059 284.080566 3352.929932 294.065369 9505.219727 312.075043 5199.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016285369 PEPMASS=646.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-phenylalanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C40H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(29-32-24-19-18-20-25-32)39(45)43-37(40(46)47)30-33-31-41-35-27-23-22-26-34(33)35/h18-20,22-27,31,36-37,41H,2-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/t36-,37-/m0/s1 INCHIAUX=YBUORJHHRBBZQL-BCRBLDSWSA-N PUBMED=AP_216.mzML:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285369 SCANS=7210 53.006001 1928.790039 53.876041 1614.359985 55.738041 1930.660034 67.054947 2813.919922 69.070236 2232.100098 71.086349 16785.710938 81.070511 8869.30957 83.086166 3902.889893 84.090393 2327.550049 86.097 5472.310059 88.112679 56249.550781 91.054863 5200.180176 92.546318 4028.830078 93.070488 8372.280273 95.085983 10665.049805 97.1017 2471.199951 100.076019 16677.509766 105.070488 13748.589844 107.08606 14527.379883 109.101624 12505.860352 117.07016 8804.040039 119.085876 15936.820312 121.101402 5085.529785 123.117317 3836.550049 126.127586 2771.909912 128.062714 2436.419922 129.06958 3189.139893 131.085907 13038.19043 132.080719 5038.700195 132.101959 19065.669922 133.101334 16744.890625 135.117065 9802.360352 142.077957 4454.919922 142.122787 6441.52002 143.074493 3677.439941 143.085648 14208.099609 144.080872 443289.5625 145.101151 22123.720703 147.116714 14307.070312 149.132278 3642.959961 155.085342 4722.850098 156.137787 2739.570068 157.101105 25855.109375 159.091904 3256.280029 159.116882 26522.330078 161.107285 64416.46875 161.132507 7304.589844 169.101212 8435.080078 170.153946 87359.289062 171.11676 18682.830078 173.133133 11247.780273 175.148087 2661.149902 181.100372 3494.060059 183.117035 10361.849609 184.169586 5006.450195 185.132767 21788.429688 187.111862 6790.580078 187.148514 8832.769531 189.12796 3527.959961 195.117386 4525.049805 196.168808 3249.399902 197.133682 7691.470215 199.148193 35185.171875 201.163742 7399.950195 209.132446 33210.558594 210.185257 5077.97998 211.148712 9654.660156 212.200119 3547.040039 213.127548 6451.850098 213.163544 38889.429688 215.143341 2998.52002 215.179062 5171.129883 222.184708 4271.580078 223.148865 5162.899902 224.200439 5597.52002 225.163483 8837.120117 227.143448 27223.060547 227.178574 24462.0 229.159058 5465.430176 236.200546 3444.860107 237.164078 4847.209961 239.179657 6659.339844 241.157288 5734.279785 241.194748 18075.919922 241.99617 2777.52002 243.149887 25461.529297 243.173065 3997.879883 250.214645 2652.110107 253.195053 5527.660156 255.175018 3684.679932 263.178284 4054.22998 265.195526 2986.719971 269.165894 2891.850098 277.194672 2841.590088 283.180634 3037.199951 293.226898 7531.359863 295.207916 5931.660156 295.241852 19142.509766 309.222382 3118.560059 316.264313 6716.0 319.242645 37323.019531 330.279968 4902.680176 337.21051 5400.490234 337.251984 118093.453125 424.357269 192386.96875 442.36554 3559.370117 479.339294 3137.139893 497.352661 186454.0625 515.363037 6990.299805 567.429443 4129.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016285371 PEPMASS=663.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-phenylalanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C40H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(29-32-24-19-18-20-25-32)39(45)43-37(40(46)47)30-33-31-41-35-27-23-22-26-34(33)35/h18-20,22-27,31,36-37,41H,2-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/t36-,37-/m0/s1 INCHIAUX=YBUORJHHRBBZQL-BCRBLDSWSA-N PUBMED=AP_216.mzML:scan:3139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285371 SCANS=7211 53.70425 1812.209961 57.070641 2087.219971 63.849789 2265.5 67.055069 3380.540039 71.086288 21798.070312 74.924004 2447.550049 76.087013 2468.590088 79.054909 3523.350098 81.070389 6401.029785 86.097061 20368.019531 87.222237 2194.439941 88.112709 84648.25 89.784348 2274.889893 91.054657 7180.660156 92.554031 5707.950195 93.070374 8064.910156 95.086067 10800.360352 97.101578 4104.839844 100.076279 2566.360107 104.107002 2218.459961 105.070358 14869.129883 107.085869 9587.0 109.101593 11815.450195 117.070824 5772.799805 119.08596 18945.300781 121.101471 8215.860352 126.127617 6210.390137 131.085678 18768.089844 132.080887 3372.389893 133.10144 14503.839844 135.116547 4920.22998 142.122879 7423.359863 143.085892 12471.099609 144.080856 117533.84375 144.092346 6045.970215 145.101059 24938.349609 147.116623 15753.679688 149.132507 2755.090088 156.138489 5463.430176 157.10112 22062.339844 159.116791 29131.089844 161.107086 13612.44043 161.132492 7616.660156 169.10141 6004.660156 170.153885 152905.125 171.116241 15642.370117 173.132767 8647.610352 175.147308 5202.339844 177.128433 2482.27002 182.426743 2781.76001 183.116791 8991.799805 184.16922 9506.509766 185.096222 4586.080078 185.132568 21210.869141 187.111481 9064.349609 187.148376 8514.709961 189.162048 3250.320068 196.169861 9342.25 197.133041 6745.549805 198.185852 6218.629883 199.148285 35823.53125 199.165329 3608.969971 201.163712 8628.019531 205.097168 5492.169922 209.132477 20520.130859 210.185226 11340.219727 211.148102 11058.650391 212.201157 4375.640137 213.128494 3437.110107 213.16362 38863.320312 215.178192 4602.810059 222.18428 3098.709961 223.148788 5823.830078 224.201065 9893.860352 225.163589 5927.330078 226.216507 3606.52002 227.143555 22394.480469 227.179108 25284.550781 229.158493 6538.609863 236.200668 4183.810059 239.179337 8886.929688 241.158646 5448.330078 241.195099 16408.019531 243.174026 4065.27002 253.195297 2629.27002 255.170822 3025.560059 262.216736 6938.970215 265.194794 3209.939941 276.232941 3014.620117 283.240173 2466.370117 293.226379 5997.040039 295.210144 3219.23999 295.241608 18386.359375 302.248169 5748.009766 309.223724 2668.570068 314.247192 6778.200195 316.263702 8075.649902 319.242004 32263.080078 328.264587 4073.419922 330.278687 6024.350098 337.252228 87816.796875 365.35202 20003.119141 370.311096 3451.939941 406.344757 4304.430176 420.240448 3203.469971 424.357178 550087.0 442.367859 37275.148438 497.351135 11760.610352 567.430664 4173.669922 584.459167 3319.870117 618.294189 2634.629883 663.462708 3497.310059 663.603577 3669.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016285373 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285373 SCANS=7212 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285375 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-arginine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](C)C(=O)O)C(=N)N INCHI=InChI=1S/C15H29N5O4/c1-3-4-5-8-12(21)20(15(17)18)9-6-7-11(16)13(22)19-10(2)14(23)24/h10-11H,3-9,16H2,1-2H3,(H3,17,18)(H,19,22)(H,23,24)/t10-,11-/m0/s1 INCHIAUX=NPCJVBZNWIJRQK-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285375 SCANS=7213 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285377 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_216.mzML:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285377 SCANS=7214 61.748001 1243.969971 62.63599 1246.23999 62.98671 1177.719971 71.086609 3427.679932 72.081512 1802.920044 89.060417 3552.699951 92.553398 2418.060059 102.055359 2983.899902 113.071198 9040.0 127.086807 2774.530029 133.085434 3379.209961 139.319565 1441.75 145.061127 2154.23999 155.118027 20267.150391 170.153885 6453.819824 170.844467 1641.910034 173.092285 3547.850098 177.112518 1791.819946 185.094437 1730.380005 190.076584 1562.77002 194.006592 1577.410034 198.12381 45979.570312 198.142365 2528.350098 227.139328 12618.450195 244.165497 20520.070312 290.209351 2108.959961 342.238342 17172.509766 381.970428 1878.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016285379 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_216.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285379 SCANS=7215 56.032589 995.200012 58.148941 1214.48999 60.242889 1268.640015 60.450062 1098.859985 67.655647 1263.349976 69.070648 13207.450195 72.081482 1334.119995 84.045013 4419.509766 86.097107 315142.46875 87.759163 1254.26001 90.331177 1253.839966 92.547531 3273.0 97.166939 1559.5 112.039917 3427.300049 118.123093 1751.050049 131.500717 1583.079956 132.102066 339857.75 140.034302 10774.259766 150.174774 1396.369995 158.045013 22703.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016285381 PEPMASS=555.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h13-14,26-27,29H,5-12,15-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t26-,27+,29-/m1/s1 INCHIAUX=CUPYGZQHFDHSKE-XPMFWGHJSA-N PUBMED=AP_216.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285381 SCANS=7216 55.372971 1596.52002 58.959202 1634.880005 61.456409 1973.939941 66.703537 1583.130005 79.054779 1961.290039 81.070374 2566.139893 91.055077 2811.300049 92.858368 1900.060059 93.070557 7202.77002 95.085983 3362.050049 97.211662 2140.419922 100.07637 6859.640137 100.745743 2105.810059 103.054367 1789.209961 105.07032 4523.620117 107.085983 5516.299805 109.101562 3197.030029 117.070442 2648.810059 119.085983 8727.320312 121.065102 108524.8125 121.101303 3862.139893 124.231903 2488.110107 131.085785 6997.509766 133.102386 4650.470215 136.07576 4220.950195 138.091415 51144.21875 143.085983 5084.819824 145.101227 8431.969727 147.117126 5819.470215 157.101532 9283.179688 159.11702 11646.019531 161.132858 3961.25 169.102005 2387.0 171.117157 8345.0 173.133377 3944.199951 176.106522 2529.02002 183.116043 4933.779785 185.132751 10060.889648 187.148453 3555.820068 192.102631 3149.02002 197.13327 3322.179932 199.148117 16430.679688 201.162659 2674.5 209.133179 8033.439941 211.148895 2566.040039 213.163788 18445.490234 215.143402 2286.820068 220.133286 35569.578125 225.162735 3361.26001 227.143234 7699.200195 227.179001 10532.799805 231.174973 4226.22998 234.147736 2790.129883 239.180344 2413.550049 241.195465 8092.799805 260.165619 3894.25 274.180573 4288.299805 276.566467 2442.139893 293.227509 2615.070068 295.213135 2183.340088 295.241211 9512.490234 319.242157 17694.419922 337.252563 38077.660156 364.227234 5424.060059 378.244171 2849.449951 474.336639 185762.890625 492.346252 34179.128906 492.41153 3109.570068 510.35791 11843.490234 522.489136 2461.850098 555.378235 82338.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016285384 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_216.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285384 SCANS=7217 65.039436 2385.050049 84.081528 13410.759766 86.097054 14261.129883 91.054817 55499.839844 95.049721 28693.410156 98.096977 2262.47998 103.054581 4064.23999 107.049393 6505.560059 107.358757 1686.829956 109.065399 2781.050049 114.091927 2109.27002 118.065491 3387.399902 119.049438 142792.953125 121.065269 6067.970215 123.044289 200226.875 130.086655 3812.560059 136.075745 672225.375 137.06012 2082.060059 147.044067 103021.71875 147.112762 3555.679932 158.026321 2245.459961 160.076202 4645.25 162.091263 2721.530029 165.054657 559543.5 172.075836 8104.72998 173.139954 2359.439941 176.037323 3448.679932 182.081192 573016.0625 186.020721 3250.919922 188.036469 4081.97998 189.102081 3145.77002 200.070404 4695.709961 204.031311 6753.919922 232.025803 3952.600098 233.029434 2650.0 264.793884 1828.73999 271.110168 2255.659912 289.120361 7675.009766 299.105255 3800.300049 309.37619 2330.879883 317.115479 27607.470703 337.196381 2004.459961 346.175842 10521.370117 363.200958 10890.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016285386 PEPMASS=343.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_glycine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H30N2O5/c1-3-4-5-6-7-8-9-10-11-14(21)18-12-15(22)19-16(13(2)20)17(23)24/h3,13,16,20H,1,4-12H2,2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,16+/m1/s1 INCHIAUX=DTDXLQOHZPYWIZ-CJNGLKHVSA-N PUBMED=AP_216.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285386 SCANS=7218 72.50383 1450.26001 74.024391 2282.719971 81.896347 1441.880005 84.081306 5478.290039 102.055473 12863.480469 104.668419 1424.119995 130.086441 15915.450195 144.080765 2864.580078 199.144012 44537.25 201.030731 1579.880005 211.828705 1775.439941 216.387802 1379.689941 239.410904 1446.849976 343.221954 3015.51001 344.634949 1422.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016285388 PEPMASS=555.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-methionine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25-38-4)30(35)33-29(31(36)37)26(3)6-2/h13-14,26-27,29H,5-12,15-25H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t26-,27-,29-/m0/s1 INCHIAUX=CEBPWSSCFVUTKX-SELKGCSPSA-N PUBMED=AP_216.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285388 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285388 SCANS=7219 55.372971 1596.52002 58.959202 1634.880005 61.456409 1973.939941 66.703537 1583.130005 79.054779 1961.290039 81.070374 2566.139893 91.055077 2811.300049 92.858368 1900.060059 93.070557 7202.77002 95.085983 3362.050049 97.211662 2140.419922 100.07637 6859.640137 100.745743 2105.810059 103.054367 1789.209961 105.07032 4523.620117 107.085983 5516.299805 109.101562 3197.030029 117.070442 2648.810059 119.085983 8727.320312 121.065102 108524.8125 121.101303 3862.139893 124.231903 2488.110107 131.085785 6997.509766 133.102386 4650.470215 136.07576 4220.950195 138.091415 51144.21875 143.085983 5084.819824 145.101227 8431.969727 147.117126 5819.470215 157.101532 9283.179688 159.11702 11646.019531 161.132858 3961.25 169.102005 2387.0 171.117157 8345.0 173.133377 3944.199951 176.106522 2529.02002 183.116043 4933.779785 185.132751 10060.889648 187.148453 3555.820068 192.102631 3149.02002 197.13327 3322.179932 199.148117 16430.679688 201.162659 2674.5 209.133179 8033.439941 211.148895 2566.040039 213.163788 18445.490234 215.143402 2286.820068 220.133286 35569.578125 225.162735 3361.26001 227.143234 7699.200195 227.179001 10532.799805 231.174973 4226.22998 234.147736 2790.129883 239.180344 2413.550049 241.195465 8092.799805 260.165619 3894.25 274.180573 4288.299805 276.566467 2442.139893 293.227509 2615.070068 295.213135 2183.340088 295.241211 9512.490234 319.242157 17694.419922 337.252563 38077.660156 364.227234 5424.060059 378.244171 2849.449951 474.336639 185762.890625 492.346252 34179.128906 492.41153 3109.570068 510.35791 11843.490234 522.489136 2461.850098 555.378235 82338.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016285390 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285390 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285390 SCANS=7220 61.00132 1204.369995 63.178249 1190.98999 81.548149 1261.079956 87.044617 10845.019531 90.977013 2037.23999 94.065697 2075.219971 106.066116 2287.909912 115.039322 6300.009766 115.075401 6435.259766 115.313408 1427.310059 118.06543 2466.830078 120.044472 15259.089844 121.064697 2288.350098 130.055664 2206.389893 130.065292 34428.378906 133.049652 3051.97998 143.058975 2126.48999 143.070389 43232.898438 144.045486 1486.819946 144.080887 17322.619141 148.075684 77801.140625 154.065826 1708.099976 158.060013 47459.691406 162.091263 53672.039062 172.075653 33005.101562 176.070526 2671.090088 190.086304 64933.578125 200.070633 43440.308594 213.543152 1308.880005 218.081177 110847.078125 220.513657 1534.339966 234.961304 2190.290039 236.12796 5066.919922 236.16394 2071.949951 240.232742 2402.679932 246.112305 4479.910156 281.171204 2116.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016285392 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285392 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285392 SCANS=7221 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285394 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-arginine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-4-9(2)8-12(21)20-15(17)18-7-5-6-11(16)13(22)19-10(3)14(23)24/h9-11H,4-8,16H2,1-3H3,(H,19,22)(H,23,24)(H3,17,18,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=BCJDWUYXTDVNKU-DVRYWGNFSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285394 SCANS=7222 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285396 PEPMASS=416.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-17(13-11-12-15-22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=LSVONOWWCLTFLV-AOIWGVFYSA-N PUBMED=AP_216.mzML:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285396 SCANS=7223 56.050529 1632.420044 57.070591 6355.77002 60.92836 1446.550049 72.044907 2027.02002 72.081459 3392.76001 74.024353 2125.949951 95.086342 1721.709961 98.060463 6167.089844 101.071533 2511.0 102.055557 12036.990234 104.505089 1627.069946 113.071373 29135.640625 119.085831 16528.699219 120.089203 9769.919922 122.447197 1831.369995 127.086433 4569.779785 127.111794 9875.650391 128.107269 8756.790039 130.086349 8535.339844 134.485077 1680.209961 135.080368 1593.859985 144.080887 5452.22998 145.059448 1868.130005 155.11795 54764.890625 156.101395 1917.0 173.091751 2122.97998 184.153809 1523.380005 184.169525 43713.339844 185.131927 2044.439941 198.123672 255173.5625 198.184982 4721.029785 199.10817 7672.529785 227.139084 21150.009766 244.165527 40799.980469 253.194778 4204.950195 268.737701 1983.22998 271.204773 3103.040039 273.180542 3324.51001 290.207855 7240.680176 324.228241 37317.199219 335.236298 2825.560059 353.245819 2218.850098 370.269958 43041.679688 380.29425 5642.52002 398.305267 4641.759766 416.317871 16950.589844 431.34314 1802.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016285398 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-4-9(2)8-12(21)19-10(3)13(22)20-11(14(23)24)6-5-7-18-15(16)17/h9-11H,4-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=MWBOJOKKRGFRKL-DVRYWGNFSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285398 SCANS=7224 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285401 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_216.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285401 SCANS=7225 56.032589 995.200012 58.148941 1214.48999 60.242889 1268.640015 60.450062 1098.859985 67.655647 1263.349976 69.070648 13207.450195 72.081482 1334.119995 84.045013 4419.509766 86.097107 315142.46875 87.759163 1254.26001 90.331177 1253.839966 92.547531 3273.0 97.166939 1559.5 112.039917 3427.300049 118.123093 1751.050049 131.500717 1583.079956 132.102066 339857.75 140.034302 10774.259766 150.174774 1396.369995 158.045013 22703.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016285403 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_216.mzML:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285403 SCANS=7226 61.748001 1243.969971 62.63599 1246.23999 62.98671 1177.719971 71.086609 3427.679932 72.081512 1802.920044 89.060417 3552.699951 92.553398 2418.060059 102.055359 2983.899902 113.071198 9040.0 127.086807 2774.530029 133.085434 3379.209961 139.319565 1441.75 145.061127 2154.23999 155.118027 20267.150391 170.153885 6453.819824 170.844467 1641.910034 173.092285 3547.850098 177.112518 1791.819946 185.094437 1730.380005 190.076584 1562.77002 194.006592 1577.410034 198.12381 45979.570312 198.142365 2528.350098 227.139328 12618.450195 244.165497 20520.070312 290.209351 2108.959961 342.238342 17172.509766 381.970428 1878.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016285405 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285405 SCANS=7227 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285407 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_216.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285407 SCANS=7228 50.016521 1699.160034 51.024021 1660.890015 58.263809 1913.829956 70.377052 1864.829956 77.039574 6691.970215 79.054993 8793.730469 91.05471 15006.280273 92.554031 5498.830078 93.070534 25286.220703 95.049797 8809.69043 102.046928 2094.969971 103.05471 160024.140625 105.044991 4062.75 107.049629 41377.898438 118.064957 2655.25 120.0811 3238974.0 121.06488 2344.48999 127.435364 2106.919922 131.049271 92168.640625 148.077225 2777.709961 149.059845 77688.65625 162.704559 2190.159912 164.919968 5081.220215 166.086319 1616549.375 167.069504 3802.77002 188.867172 2163.879883 207.483047 1921.089966 230.920135 1938.01001 254.754105 2205.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016285409 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_216.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285409 SCANS=7229 54.503132 1433.069946 64.075577 1152.589966 84.757812 1357.75 105.010773 1316.800049 151.905197 1301.420044 160.075928 2369.679932 188.068298 161076.140625 192.583649 1659.910034 265.781677 1531.859985 293.254517 1421.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016285411 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285411 SCANS=7230 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285413 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-3-4-5-8-12(21)19-10(2)13(22)20-15(17)18-9-6-7-11(16)14(23)24/h10-11H,3-9,16H2,1-2H3,(H,19,21)(H,23,24)(H3,17,18,20,22)/t10-,11-/m0/s1 INCHIAUX=BSZQIVYXQUBSND-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285413 SCANS=7231 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285415 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_216.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285415 SCANS=7232 50.56649 1055.109985 54.287861 1188.790039 54.74036 1196.640015 56.149342 1098.530029 56.306149 1380.839966 56.940441 1080.52002 70.065933 110344.5625 72.081398 1384.23999 74.024384 3897.310059 74.747673 1224.890015 80.691116 1150.400024 86.097023 1710.430054 90.055481 5549.100098 106.376823 1632.469971 110.072243 2004.670044 112.112679 2639.419922 116.070938 481029.4375 122.027153 8092.890137 130.065369 2720.929932 138.103119 2040.25 151.983536 6112.870117 172.060028 2265.469971 196.134857 1547.51001 218.716187 1494.5 273.161896 2885.959961 273.211151 1546.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285418 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C29H54N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)31-23-20-21-26(31)28(33)30-25(24-36)29(34)35/h25-26,36H,2-24H2,1H3,(H,30,33)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=XPVBEEKEUXAQKG-UIOOFZCWSA-N PUBMED=AP_216.mzML:scan:3148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285418 SCANS=7233 52.875431 1724.459961 56.603401 1675.810059 58.462921 1943.349976 87.044777 4947.97998 89.060364 141311.0 90.063698 23169.699219 90.964073 2055.149902 92.546654 3828.620117 103.039268 4959.879883 107.070549 12092.009766 108.073914 3636.5 117.069962 2690.840088 119.979286 1983.380005 126.630302 1902.280029 130.065796 2254.909912 130.086746 9572.610352 133.086075 149738.484375 134.089493 42225.578125 139.042557 1794.920044 144.080872 300815.78125 160.075119 2642.030029 161.10733 36692.378906 177.112091 49504.480469 178.115341 11970.30957 192.784576 2206.699951 221.13826 4990.540039 239.148956 6498.52002 263.455536 2385.429932 266.969727 2170.27002 283.176056 7179.02002 284.179199 4959.509766 327.201752 32654.369141 327.60733 2457.370117 328.204498 34296.308594 367.372711 3078.929932 406.310455 4426.180176 408.326355 5435.870117 423.336487 17182.849609 425.353119 37527.359375 445.321747 2754.570068 527.496338 7075.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016285420 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_216.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285420 SCANS=7234 53.075951 1571.47998 56.983372 1621.699951 57.651989 1380.469971 67.423149 1717.569946 69.070686 3546.649902 69.205917 1463.5 77.039513 2573.909912 83.069511 1537.219971 86.097061 127806.140625 91.054787 53760.988281 92.5532 2124.350098 94.986862 1710.790039 95.049744 26534.970703 103.054573 4002.350098 107.0494 5385.399902 118.06546 2751.550049 119.049423 123361.132812 121.065163 5178.709961 123.034927 3821.050049 123.044243 182929.515625 132.10202 117170.648438 136.075729 583190.5625 137.059769 3230.169922 147.044022 94741.578125 151.408386 1925.079956 165.054642 497838.90625 182.081161 433145.21875 190.519745 1529.329956 268.261627 3137.649902 310.485229 1931.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016285422 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285422 SCANS=7235 56.0504 39284.390625 61.011532 21085.380859 72.081703 2246.830078 74.024353 2658.800049 74.060677 5298.839844 79.982559 1567.349976 84.044853 2288.929932 84.081383 3678.169922 86.096947 4952.759766 87.027153 7121.319824 102.055473 37468.238281 104.053307 209730.921875 105.037277 3213.100098 110.757294 1448.310059 112.112488 3394.26001 119.072853 1913.0 129.138702 1886.079956 132.101807 1818.930054 133.031891 238897.171875 140.034271 3467.620117 150.058411 512591.78125 152.071243 1975.98999 158.044678 5762.959961 162.091583 1982.23999 168.05986 1926.869995 212.533676 1703.319946 238.039673 1624.650024 256.049255 3267.459961 279.169342 2353.850098 290.173401 1619.390015 295.128815 1908.569946 307.166077 3466.550049 315.443115 1580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016285424 PEPMASS=335.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-aspartate_L-methionine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C[C@H](NC(=O)C(C)=O)C(=O)[O-])C(=O)O INCHI=InChI=1S/C12H18N2O7S/c1-6(15)10(17)14-8(12(20)21)5-9(16)13-7(11(18)19)3-4-22-2/h7-8H,3-5H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1 INCHIAUX=NPOMLXLGKBBCCI-YUMQZZPRSA-M PUBMED=AP_216.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285424 SCANS=7236 65.942253 1254.199951 84.960312 1859.329956 151.442719 1442.319946 169.578995 1957.079956 172.767853 1423.930054 213.043137 3437.820068 220.028366 7232.240234 238.038681 24143.369141 248.023575 3591.320068 248.059525 1495.339966 256.049164 10164.620117 266.03363 4666.060059 266.069855 5530.560059 284.080566 3352.929932 294.065369 9505.219727 312.075043 5199.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016285426 PEPMASS=335.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-aspartic acid (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C12H18N2O7S/c1-6(15)2-3-9(16)13-8(5-22)11(19)14-7(12(20)21)4-10(17)18/h7-8,22H,2-5H2,1H3,(H,13,16)(H,14,19)(H,17,18)(H,20,21)/t7-,8-/m0/s1 INCHIAUX=NPLGDNAAZCZEHI-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285426 SCANS=7237 65.942253 1254.199951 84.960312 1859.329956 151.442719 1442.319946 169.578995 1957.079956 172.767853 1423.930054 213.043137 3437.820068 220.028366 7232.240234 238.038681 24143.369141 248.023575 3591.320068 248.059525 1495.339966 256.049164 10164.620117 266.03363 4666.060059 266.069855 5530.560059 284.080566 3352.929932 294.065369 9505.219727 312.075043 5199.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016285428 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285428 SCANS=7238 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285429 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285429 SCANS=7239 56.0504 39284.390625 61.011532 21085.380859 72.081703 2246.830078 74.024353 2658.800049 74.060677 5298.839844 79.982559 1567.349976 84.044853 2288.929932 84.081383 3678.169922 86.096947 4952.759766 87.027153 7121.319824 102.055473 37468.238281 104.053307 209730.921875 105.037277 3213.100098 110.757294 1448.310059 112.112488 3394.26001 119.072853 1913.0 129.138702 1886.079956 132.101807 1818.930054 133.031891 238897.171875 140.034271 3467.620117 150.058411 512591.78125 152.071243 1975.98999 158.044678 5762.959961 162.091583 1982.23999 168.05986 1926.869995 212.533676 1703.319946 238.039673 1624.650024 256.049255 3267.459961 279.169342 2353.850098 290.173401 1619.390015 295.128815 1908.569946 307.166077 3466.550049 315.443115 1580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016285432 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBENHHHUKSESFB-ZZMAAMMKSA-N PUBMED=AP_216.mzML:scan:3148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285432 SCANS=7240 52.875431 1724.459961 56.603401 1675.810059 58.462921 1943.349976 87.044777 4947.97998 89.060364 141311.0 90.063698 23169.699219 90.964073 2055.149902 92.546654 3828.620117 103.039268 4959.879883 107.070549 12092.009766 108.073914 3636.5 117.069962 2690.840088 119.979286 1983.380005 126.630302 1902.280029 130.065796 2254.909912 130.086746 9572.610352 133.086075 149738.484375 134.089493 42225.578125 139.042557 1794.920044 144.080872 300815.78125 160.075119 2642.030029 161.10733 36692.378906 177.112091 49504.480469 178.115341 11970.30957 192.784576 2206.699951 221.13826 4990.540039 239.148956 6498.52002 263.455536 2385.429932 266.969727 2170.27002 283.176056 7179.02002 284.179199 4959.509766 327.201752 32654.369141 327.60733 2457.370117 328.204498 34296.308594 367.372711 3078.929932 406.310455 4426.180176 408.326355 5435.870117 423.336487 17182.849609 425.353119 37527.359375 445.321747 2754.570068 527.496338 7075.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016285434 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_216.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285434 SCANS=7241 53.752911 1038.939941 56.149269 988.280029 57.547371 1217.880005 69.070557 2126.820068 69.451172 1132.0 70.786987 1219.880005 71.04982 4146.339844 72.866127 1231.430054 90.055527 5586.209961 90.977203 2734.810059 91.059067 1494.089966 98.060608 2268.409912 99.044594 43481.878906 102.328041 1278.0 110.060463 3262.780029 112.075867 5269.77002 129.102371 19295.330078 136.076935 1387.130005 151.751144 1327.97998 166.12175 1313.51001 175.143845 4145.609863 181.133255 3240.570068 208.954453 1476.0 209.128387 49438.609375 227.138992 29386.560547 255.1698 2205.48999 273.156891 1493.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016285436 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285436 SCANS=7242 56.0504 39284.390625 61.011532 21085.380859 72.081703 2246.830078 74.024353 2658.800049 74.060677 5298.839844 79.982559 1567.349976 84.044853 2288.929932 84.081383 3678.169922 86.096947 4952.759766 87.027153 7121.319824 102.055473 37468.238281 104.053307 209730.921875 105.037277 3213.100098 110.757294 1448.310059 112.112488 3394.26001 119.072853 1913.0 129.138702 1886.079956 132.101807 1818.930054 133.031891 238897.171875 140.034271 3467.620117 150.058411 512591.78125 152.071243 1975.98999 158.044678 5762.959961 162.091583 1982.23999 168.05986 1926.869995 212.533676 1703.319946 238.039673 1624.650024 256.049255 3267.459961 279.169342 2353.850098 290.173401 1619.390015 295.128815 1908.569946 307.166077 3466.550049 315.443115 1580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016285438 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_216.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285438 SCANS=7243 56.032589 995.200012 58.148941 1214.48999 60.242889 1268.640015 60.450062 1098.859985 67.655647 1263.349976 69.070648 13207.450195 72.081482 1334.119995 84.045013 4419.509766 86.097107 315142.46875 87.759163 1254.26001 90.331177 1253.839966 92.547531 3273.0 97.166939 1559.5 112.039917 3427.300049 118.123093 1751.050049 131.500717 1583.079956 132.102066 339857.75 140.034302 10774.259766 150.174774 1396.369995 158.045013 22703.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016285440 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_216.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285440 SCANS=7244 53.075951 1571.47998 56.983372 1621.699951 57.651989 1380.469971 67.423149 1717.569946 69.070686 3546.649902 69.205917 1463.5 77.039513 2573.909912 83.069511 1537.219971 86.097061 127806.140625 91.054787 53760.988281 92.5532 2124.350098 94.986862 1710.790039 95.049744 26534.970703 103.054573 4002.350098 107.0494 5385.399902 118.06546 2751.550049 119.049423 123361.132812 121.065163 5178.709961 123.034927 3821.050049 123.044243 182929.515625 132.10202 117170.648438 136.075729 583190.5625 137.059769 3230.169922 147.044022 94741.578125 151.408386 1925.079956 165.054642 497838.90625 182.081161 433145.21875 190.519745 1529.329956 268.261627 3137.649902 310.485229 1931.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016285442 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-arginine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-4-9(2)8-12(21)20-11(6-5-7-18-15(16)17)13(22)19-10(3)14(23)24/h9-11H,4-8H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=KDIQFENEALNOAB-DVRYWGNFSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285442 SCANS=7245 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285444 PEPMASS=555.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(3)6-2)30(35)32-27(31(36)37)24-25-38-4/h13-14,26-27,29H,5-12,15-25H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t26-,27-,29-/m0/s1 INCHIAUX=CUPYGZQHFDHSKE-SELKGCSPSA-N PUBMED=AP_216.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285444 SCANS=7246 55.372971 1596.52002 58.959202 1634.880005 61.456409 1973.939941 66.703537 1583.130005 79.054779 1961.290039 81.070374 2566.139893 91.055077 2811.300049 92.858368 1900.060059 93.070557 7202.77002 95.085983 3362.050049 97.211662 2140.419922 100.07637 6859.640137 100.745743 2105.810059 103.054367 1789.209961 105.07032 4523.620117 107.085983 5516.299805 109.101562 3197.030029 117.070442 2648.810059 119.085983 8727.320312 121.065102 108524.8125 121.101303 3862.139893 124.231903 2488.110107 131.085785 6997.509766 133.102386 4650.470215 136.07576 4220.950195 138.091415 51144.21875 143.085983 5084.819824 145.101227 8431.969727 147.117126 5819.470215 157.101532 9283.179688 159.11702 11646.019531 161.132858 3961.25 169.102005 2387.0 171.117157 8345.0 173.133377 3944.199951 176.106522 2529.02002 183.116043 4933.779785 185.132751 10060.889648 187.148453 3555.820068 192.102631 3149.02002 197.13327 3322.179932 199.148117 16430.679688 201.162659 2674.5 209.133179 8033.439941 211.148895 2566.040039 213.163788 18445.490234 215.143402 2286.820068 220.133286 35569.578125 225.162735 3361.26001 227.143234 7699.200195 227.179001 10532.799805 231.174973 4226.22998 234.147736 2790.129883 239.180344 2413.550049 241.195465 8092.799805 260.165619 3894.25 274.180573 4288.299805 276.566467 2442.139893 293.227509 2615.070068 295.213135 2183.340088 295.241211 9512.490234 319.242157 17694.419922 337.252563 38077.660156 364.227234 5424.060059 378.244171 2849.449951 474.336639 185762.890625 492.346252 34179.128906 492.41153 3109.570068 510.35791 11843.490234 522.489136 2461.850098 555.378235 82338.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016285446 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_216.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285446 SCANS=7247 53.752911 1038.939941 56.149269 988.280029 57.547371 1217.880005 69.070557 2126.820068 69.451172 1132.0 70.786987 1219.880005 71.04982 4146.339844 72.866127 1231.430054 90.055527 5586.209961 90.977203 2734.810059 91.059067 1494.089966 98.060608 2268.409912 99.044594 43481.878906 102.328041 1278.0 110.060463 3262.780029 112.075867 5269.77002 129.102371 19295.330078 136.076935 1387.130005 151.751144 1327.97998 166.12175 1313.51001 175.143845 4145.609863 181.133255 3240.570068 208.954453 1476.0 209.128387 49438.609375 227.138992 29386.560547 255.1698 2205.48999 273.156891 1493.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016285449 PEPMASS=547.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O5/c1-4-5-6-16-21-27(35)22-17-11-9-7-8-10-12-18-23-29(36)34-30(25(2)3)31(37)33-28(32(38)39)24-26-19-14-13-15-20-26/h13-15,19-20,25,27-28,30,35H,4-12,16-18,21-24H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t27?,28-,30-/m0/s1 INCHIAUX=OBWGOLZDBGYIDN-BIPIZLCXSA-N PUBMED=AP_216.mzML:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285449 SCANS=7248 55.05505 11790.759766 67.05513 16114.719727 69.070717 60945.511719 73.472816 2545.290039 77.040001 3126.120117 78.785606 2411.060059 79.054878 13825.490234 80.189247 3004.75 81.07061 37139.191406 83.086082 12887.69043 83.621132 3246.899902 84.081398 12711.860352 85.065483 8751.19043 86.097061 24723.789062 91.054787 19217.099609 92.546829 3752.300049 93.070541 29648.330078 95.086098 40719.878906 97.06501 2921.48999 97.101562 9856.169922 98.060753 2829.389893 100.076271 5258.399902 102.055344 26552.759766 105.070297 64387.488281 107.085983 58231.640625 109.06514 4722.700195 109.101562 30320.349609 111.117393 4259.319824 112.076103 135188.53125 113.981018 3249.080078 117.070442 15508.929688 119.085808 62765.359375 121.101387 29145.490234 123.08049 8171.5 123.116982 10423.44043 125.096489 6929.910156 127.086731 15727.259766 129.06987 11770.740234 129.102432 498226.6875 130.086472 22573.189453 131.085693 57815.5 133.101273 53961.011719 134.649414 3185.040039 135.116852 23062.939453 137.096542 5803.490234 142.077896 5643.359863 143.085648 49618.671875 144.080933 10735.080078 144.093521 4101.379883 145.084122 3682.580078 145.101288 89607.492188 147.116791 46122.210938 149.096649 5248.950195 149.132446 12510.870117 155.085129 18745.210938 156.102753 6722.129883 157.101227 93491.359375 158.117905 22100.060547 159.116913 101509.046875 161.132599 25962.460938 163.11174 6485.319824 163.148499 3615.97998 167.085037 4861.790039 167.118164 14194.429688 168.092819 3304.219971 168.138336 3552.620117 169.101089 34058.878906 170.108673 6439.629883 171.116776 70450.882812 173.132706 29327.849609 175.112045 11571.549805 175.144257 137860.578125 177.12764 7467.879883 179.085785 5899.100098 181.101303 12019.660156 183.116104 53197.71875 185.096786 15569.660156 185.132523 78903.976562 185.148499 5785.209961 187.111725 15418.780273 187.147919 32949.230469 189.127701 8077.870117 189.164032 9784.099609 193.101578 3051.879883 194.109329 6927.700195 195.117325 14574.429688 196.124863 7905.939941 197.131958 34051.949219 199.111832 4059.040039 199.148239 114808.429688 201.12709 5183.279785 201.163788 29161.400391 203.14325 7816.919922 207.117081 7318.399902 209.132599 112058.09375 210.140182 4613.290039 211.14444 288296.125 213.129532 7846.169922 213.163879 124352.523438 213.184525 6289.830078 215.143646 6489.200195 215.178818 14632.070312 217.159012 6236.959961 221.132233 5993.890137 223.148224 22326.080078 225.162643 45054.621094 227.14328 94315.671875 227.17894 90636.328125 229.158676 23473.939453 231.174255 12986.980469 235.148087 10143.75 237.16217 37261.441406 239.178253 27166.25 241.158798 13743.280273 241.19458 58378.039062 243.174515 16405.550781 249.16362 11176.009766 251.175629 36290.289062 253.165436 2733.73999 253.192978 18503.080078 255.175278 11355.709961 255.210754 3272.25 257.185974 53705.449219 263.177826 28394.710938 265.191589 37570.421875 267.175049 4823.160156 267.208832 8618.179688 277.19223 21261.929688 279.208313 15302.790039 281.191223 7876.879883 281.22464 5190.009766 283.243561 3436.629883 289.191833 3260.320068 291.207306 7827.279785 293.225861 23303.550781 295.20636 22355.570312 295.24231 35603.828125 303.206024 5154.399902 305.222961 7328.910156 309.223236 7126.910156 309.258667 9712.830078 317.222992 4705.439941 319.241974 129330.070312 331.236633 4006.419922 337.252533 288375.25 343.238281 9088.389648 345.253174 5628.569824 355.234924 22389.839844 357.252686 14802.480469 359.26825 7334.22998 369.253967 6402.759766 371.268677 10928.650391 383.270294 6118.209961 409.286407 3835.649902 410.987396 3059.469971 411.301514 9654.599609 423.300659 8723.490234 437.351807 10686.629883 439.368683 104341.53125 447.338623 5720.189941 457.380524 14435.230469 465.347748 1100073.25 483.358215 44930.480469 493.381866 3629.870117 511.389648 265436.4375 518.096863 4354.02002 526.810242 3183.47998 529.401245 56563.878906 547.287781 4497.169922 547.412659 6759.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016285451 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_216.mzML:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285451 SCANS=7249 61.748001 1243.969971 62.63599 1246.23999 62.98671 1177.719971 71.086609 3427.679932 72.081512 1802.920044 89.060417 3552.699951 92.553398 2418.060059 102.055359 2983.899902 113.071198 9040.0 127.086807 2774.530029 133.085434 3379.209961 139.319565 1441.75 145.061127 2154.23999 155.118027 20267.150391 170.153885 6453.819824 170.844467 1641.910034 173.092285 3547.850098 177.112518 1791.819946 185.094437 1730.380005 190.076584 1562.77002 194.006592 1577.410034 198.12381 45979.570312 198.142365 2528.350098 227.139328 12618.450195 244.165497 20520.070312 290.209351 2108.959961 342.238342 17172.509766 381.970428 1878.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016285453 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_216.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285453 SCANS=7250 56.0504 39284.390625 61.011532 21085.380859 72.081703 2246.830078 74.024353 2658.800049 74.060677 5298.839844 79.982559 1567.349976 84.044853 2288.929932 84.081383 3678.169922 86.096947 4952.759766 87.027153 7121.319824 102.055473 37468.238281 104.053307 209730.921875 105.037277 3213.100098 110.757294 1448.310059 112.112488 3394.26001 119.072853 1913.0 129.138702 1886.079956 132.101807 1818.930054 133.031891 238897.171875 140.034271 3467.620117 150.058411 512591.78125 152.071243 1975.98999 158.044678 5762.959961 162.091583 1982.23999 168.05986 1926.869995 212.533676 1703.319946 238.039673 1624.650024 256.049255 3267.459961 279.169342 2353.850098 290.173401 1619.390015 295.128815 1908.569946 307.166077 3466.550049 315.443115 1580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016285455 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_216.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285455 SCANS=7251 53.075951 1571.47998 56.983372 1621.699951 57.651989 1380.469971 67.423149 1717.569946 69.070686 3546.649902 69.205917 1463.5 77.039513 2573.909912 83.069511 1537.219971 86.097061 127806.140625 91.054787 53760.988281 92.5532 2124.350098 94.986862 1710.790039 95.049744 26534.970703 103.054573 4002.350098 107.0494 5385.399902 118.06546 2751.550049 119.049423 123361.132812 121.065163 5178.709961 123.034927 3821.050049 123.044243 182929.515625 132.10202 117170.648438 136.075729 583190.5625 137.059769 3230.169922 147.044022 94741.578125 151.408386 1925.079956 165.054642 497838.90625 182.081161 433145.21875 190.519745 1529.329956 268.261627 3137.649902 310.485229 1931.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016285457 PEPMASS=573.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32(38)37-33(29(3)5-2)34(39)36-31(35(40)41)28-30-25-22-21-23-26-30/h21-23,25-26,29,31,33H,4-20,24,27-28H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)/t29-,31-,33-/m0/s1 INCHIAUX=OYQGWEOFBWFOCO-WXWREJFYSA-N PUBMED=AP_216.mzML:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285457 SCANS=7252 55.613621 1624.050049 55.825329 1605.660034 57.90654 1509.359985 63.5481 1967.319946 65.400917 1765.23999 66.565781 1634.859985 69.852562 1915.969971 79.508858 1634.550049 88.112846 4788.189941 105.070183 2008.359985 107.086197 2062.429932 119.74572 1680.719971 123.260712 1919.339966 132.101471 2453.199951 170.1539 7369.509766 227.177887 2652.050049 255.453842 1948.73999 337.254395 4248.899902 424.356781 21479.410156 573.398865 3405.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016285458 PEPMASS=416.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-17(21(28)29)13-11-12-15-22/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=CLPWTEAZYQMYJF-AOIWGVFYSA-N PUBMED=AP_216.mzML:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285458 SCANS=7253 56.050529 1632.420044 57.070591 6355.77002 60.92836 1446.550049 72.044907 2027.02002 72.081459 3392.76001 74.024353 2125.949951 95.086342 1721.709961 98.060463 6167.089844 101.071533 2511.0 102.055557 12036.990234 104.505089 1627.069946 113.071373 29135.640625 119.085831 16528.699219 120.089203 9769.919922 122.447197 1831.369995 127.086433 4569.779785 127.111794 9875.650391 128.107269 8756.790039 130.086349 8535.339844 134.485077 1680.209961 135.080368 1593.859985 144.080887 5452.22998 145.059448 1868.130005 155.11795 54764.890625 156.101395 1917.0 173.091751 2122.97998 184.153809 1523.380005 184.169525 43713.339844 185.131927 2044.439941 198.123672 255173.5625 198.184982 4721.029785 199.10817 7672.529785 227.139084 21150.009766 244.165527 40799.980469 253.194778 4204.950195 268.737701 1983.22998 271.204773 3103.040039 273.180542 3324.51001 290.207855 7240.680176 324.228241 37317.199219 335.236298 2825.560059 353.245819 2218.850098 370.269958 43041.679688 380.29425 5642.52002 398.305267 4641.759766 416.317871 16950.589844 431.34314 1802.329956 END IONS BEGIN IONS TITLE=CCMSLIB00016285460 PEPMASS=547.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)34-29(31(37)33-26(2)32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,37)(H,34,36)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QZYSNVMPHRMIPD-WNJJXGMVSA-N PUBMED=AP_216.mzML:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285460 SCANS=7254 55.05505 11790.759766 67.05513 16114.719727 69.070717 60945.511719 73.472816 2545.290039 77.040001 3126.120117 78.785606 2411.060059 79.054878 13825.490234 80.189247 3004.75 81.07061 37139.191406 83.086082 12887.69043 83.621132 3246.899902 84.081398 12711.860352 85.065483 8751.19043 86.097061 24723.789062 91.054787 19217.099609 92.546829 3752.300049 93.070541 29648.330078 95.086098 40719.878906 97.06501 2921.48999 97.101562 9856.169922 98.060753 2829.389893 100.076271 5258.399902 102.055344 26552.759766 105.070297 64387.488281 107.085983 58231.640625 109.06514 4722.700195 109.101562 30320.349609 111.117393 4259.319824 112.076103 135188.53125 113.981018 3249.080078 117.070442 15508.929688 119.085808 62765.359375 121.101387 29145.490234 123.08049 8171.5 123.116982 10423.44043 125.096489 6929.910156 127.086731 15727.259766 129.06987 11770.740234 129.102432 498226.6875 130.086472 22573.189453 131.085693 57815.5 133.101273 53961.011719 134.649414 3185.040039 135.116852 23062.939453 137.096542 5803.490234 142.077896 5643.359863 143.085648 49618.671875 144.080933 10735.080078 144.093521 4101.379883 145.084122 3682.580078 145.101288 89607.492188 147.116791 46122.210938 149.096649 5248.950195 149.132446 12510.870117 155.085129 18745.210938 156.102753 6722.129883 157.101227 93491.359375 158.117905 22100.060547 159.116913 101509.046875 161.132599 25962.460938 163.11174 6485.319824 163.148499 3615.97998 167.085037 4861.790039 167.118164 14194.429688 168.092819 3304.219971 168.138336 3552.620117 169.101089 34058.878906 170.108673 6439.629883 171.116776 70450.882812 173.132706 29327.849609 175.112045 11571.549805 175.144257 137860.578125 177.12764 7467.879883 179.085785 5899.100098 181.101303 12019.660156 183.116104 53197.71875 185.096786 15569.660156 185.132523 78903.976562 185.148499 5785.209961 187.111725 15418.780273 187.147919 32949.230469 189.127701 8077.870117 189.164032 9784.099609 193.101578 3051.879883 194.109329 6927.700195 195.117325 14574.429688 196.124863 7905.939941 197.131958 34051.949219 199.111832 4059.040039 199.148239 114808.429688 201.12709 5183.279785 201.163788 29161.400391 203.14325 7816.919922 207.117081 7318.399902 209.132599 112058.09375 210.140182 4613.290039 211.14444 288296.125 213.129532 7846.169922 213.163879 124352.523438 213.184525 6289.830078 215.143646 6489.200195 215.178818 14632.070312 217.159012 6236.959961 221.132233 5993.890137 223.148224 22326.080078 225.162643 45054.621094 227.14328 94315.671875 227.17894 90636.328125 229.158676 23473.939453 231.174255 12986.980469 235.148087 10143.75 237.16217 37261.441406 239.178253 27166.25 241.158798 13743.280273 241.19458 58378.039062 243.174515 16405.550781 249.16362 11176.009766 251.175629 36290.289062 253.165436 2733.73999 253.192978 18503.080078 255.175278 11355.709961 255.210754 3272.25 257.185974 53705.449219 263.177826 28394.710938 265.191589 37570.421875 267.175049 4823.160156 267.208832 8618.179688 277.19223 21261.929688 279.208313 15302.790039 281.191223 7876.879883 281.22464 5190.009766 283.243561 3436.629883 289.191833 3260.320068 291.207306 7827.279785 293.225861 23303.550781 295.20636 22355.570312 295.24231 35603.828125 303.206024 5154.399902 305.222961 7328.910156 309.223236 7126.910156 309.258667 9712.830078 317.222992 4705.439941 319.241974 129330.070312 331.236633 4006.419922 337.252533 288375.25 343.238281 9088.389648 345.253174 5628.569824 355.234924 22389.839844 357.252686 14802.480469 359.26825 7334.22998 369.253967 6402.759766 371.268677 10928.650391 383.270294 6118.209961 409.286407 3835.649902 410.987396 3059.469971 411.301514 9654.599609 423.300659 8723.490234 437.351807 10686.629883 439.368683 104341.53125 447.338623 5720.189941 457.380524 14435.230469 465.347748 1100073.25 483.358215 44930.480469 493.381866 3629.870117 511.389648 265436.4375 518.096863 4354.02002 526.810242 3183.47998 529.401245 56563.878906 547.287781 4497.169922 547.412659 6759.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016285463 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-arginine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](C)C(=O)O)C(=N)N INCHI=InChI=1S/C15H29N5O4/c1-4-9(2)8-12(21)20(15(17)18)7-5-6-11(16)13(22)19-10(3)14(23)24/h9-11H,4-8,16H2,1-3H3,(H3,17,18)(H,19,22)(H,23,24)/t9?,10-,11-/m0/s1 INCHIAUX=FFKWFHGTQBPRIS-DVRYWGNFSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285463 SCANS=7255 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285465 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_216.mzML:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285465 SCANS=7256 53.039501 5024.490234 77.039543 6321.060059 87.688332 2230.090088 91.054817 78063.070312 92.552933 4495.990234 93.070473 184307.265625 95.04969 30335.980469 103.054718 116975.28125 105.045013 7877.0 105.070267 4028.280029 107.04937 5825.080078 118.065338 4635.959961 119.049408 15268.160156 121.065079 2752363.0 126.556763 2589.169922 135.043777 12901.540039 136.075699 3563.699951 146.060135 52691.121094 147.044022 8807.44043 147.080414 2957.52002 149.096176 136234.796875 163.062485 6074.180176 163.075226 2270.969971 164.070572 1148284.375 165.054611 58911.300781 174.06546 2670.97998 174.091232 4207.5 192.101776 102327.023438 193.085999 331089.90625 208.060501 202535.328125 226.071976 9897.620117 236.091675 1873504.25 238.144226 2554.409912 254.101303 10730.389648 282.105164 3319.51001 282.133453 38105.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016285467 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_216.mzML:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285467 SCANS=7257 69.070557 1813.060059 89.060371 12080.25 90.977013 1449.569946 98.984596 3305.26001 107.070236 1903.680054 121.62281 1548.359985 128.049255 2876.23999 132.442719 1623.050049 133.085938 9129.700195 143.060715 2735.649902 144.044464 95936.773438 146.060135 8025.450195 162.055115 4286.709961 171.055206 5406.77002 174.055298 6972.720215 174.992081 1625.969971 177.112228 1741.47998 178.291519 1515.430054 187.050171 20726.910156 192.133057 1466.26001 199.050232 182086.578125 212.885254 1561.920044 217.060364 5413.509766 240.232208 6551.890137 241.235504 20150.759766 255.112381 22806.119141 255.136353 2454.23999 272.139191 2584.399902 298.118195 48943.089844 316.129242 3086.090088 321.014069 1612.47998 327.199738 4250.859863 END IONS BEGIN IONS TITLE=CCMSLIB00016285469 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285469 SCANS=7258 56.0504 39284.390625 61.011532 21085.380859 72.081703 2246.830078 74.024353 2658.800049 74.060677 5298.839844 79.982559 1567.349976 84.044853 2288.929932 84.081383 3678.169922 86.096947 4952.759766 87.027153 7121.319824 102.055473 37468.238281 104.053307 209730.921875 105.037277 3213.100098 110.757294 1448.310059 112.112488 3394.26001 119.072853 1913.0 129.138702 1886.079956 132.101807 1818.930054 133.031891 238897.171875 140.034271 3467.620117 150.058411 512591.78125 152.071243 1975.98999 158.044678 5762.959961 162.091583 1982.23999 168.05986 1926.869995 212.533676 1703.319946 238.039673 1624.650024 256.049255 3267.459961 279.169342 2353.850098 290.173401 1619.390015 295.128815 1908.569946 307.166077 3466.550049 315.443115 1580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016285471 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_216.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285471 SCANS=7259 50.016521 1699.160034 51.024021 1660.890015 58.263809 1913.829956 70.377052 1864.829956 77.039574 6691.970215 79.054993 8793.730469 91.05471 15006.280273 92.554031 5498.830078 93.070534 25286.220703 95.049797 8809.69043 102.046928 2094.969971 103.05471 160024.140625 105.044991 4062.75 107.049629 41377.898438 118.064957 2655.25 120.0811 3238974.0 121.06488 2344.48999 127.435364 2106.919922 131.049271 92168.640625 148.077225 2777.709961 149.059845 77688.65625 162.704559 2190.159912 164.919968 5081.220215 166.086319 1616549.375 167.069504 3802.77002 188.867172 2163.879883 207.483047 1921.089966 230.920135 1938.01001 254.754105 2205.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016285473 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_216.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285473 SCANS=7260 54.503132 1433.069946 64.075577 1152.589966 84.757812 1357.75 105.010773 1316.800049 151.905197 1301.420044 160.075928 2369.679932 188.068298 161076.140625 192.583649 1659.910034 265.781677 1531.859985 293.254517 1421.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016285475 PEPMASS=547.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O5/c1-4-5-6-16-21-27(35)22-17-11-9-7-8-10-12-18-23-29(36)33-28(24-26-19-14-13-15-20-26)31(37)34-30(25(2)3)32(38)39/h13-15,19-20,25,27-28,30,35H,4-12,16-18,21-24H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t27?,28-,30-/m0/s1 INCHIAUX=HXXNOQANKNULMS-BIPIZLCXSA-N PUBMED=AP_216.mzML:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285475 SCANS=7261 55.05505 11790.759766 67.05513 16114.719727 69.070717 60945.511719 73.472816 2545.290039 77.040001 3126.120117 78.785606 2411.060059 79.054878 13825.490234 80.189247 3004.75 81.07061 37139.191406 83.086082 12887.69043 83.621132 3246.899902 84.081398 12711.860352 85.065483 8751.19043 86.097061 24723.789062 91.054787 19217.099609 92.546829 3752.300049 93.070541 29648.330078 95.086098 40719.878906 97.06501 2921.48999 97.101562 9856.169922 98.060753 2829.389893 100.076271 5258.399902 102.055344 26552.759766 105.070297 64387.488281 107.085983 58231.640625 109.06514 4722.700195 109.101562 30320.349609 111.117393 4259.319824 112.076103 135188.53125 113.981018 3249.080078 117.070442 15508.929688 119.085808 62765.359375 121.101387 29145.490234 123.08049 8171.5 123.116982 10423.44043 125.096489 6929.910156 127.086731 15727.259766 129.06987 11770.740234 129.102432 498226.6875 130.086472 22573.189453 131.085693 57815.5 133.101273 53961.011719 134.649414 3185.040039 135.116852 23062.939453 137.096542 5803.490234 142.077896 5643.359863 143.085648 49618.671875 144.080933 10735.080078 144.093521 4101.379883 145.084122 3682.580078 145.101288 89607.492188 147.116791 46122.210938 149.096649 5248.950195 149.132446 12510.870117 155.085129 18745.210938 156.102753 6722.129883 157.101227 93491.359375 158.117905 22100.060547 159.116913 101509.046875 161.132599 25962.460938 163.11174 6485.319824 163.148499 3615.97998 167.085037 4861.790039 167.118164 14194.429688 168.092819 3304.219971 168.138336 3552.620117 169.101089 34058.878906 170.108673 6439.629883 171.116776 70450.882812 173.132706 29327.849609 175.112045 11571.549805 175.144257 137860.578125 177.12764 7467.879883 179.085785 5899.100098 181.101303 12019.660156 183.116104 53197.71875 185.096786 15569.660156 185.132523 78903.976562 185.148499 5785.209961 187.111725 15418.780273 187.147919 32949.230469 189.127701 8077.870117 189.164032 9784.099609 193.101578 3051.879883 194.109329 6927.700195 195.117325 14574.429688 196.124863 7905.939941 197.131958 34051.949219 199.111832 4059.040039 199.148239 114808.429688 201.12709 5183.279785 201.163788 29161.400391 203.14325 7816.919922 207.117081 7318.399902 209.132599 112058.09375 210.140182 4613.290039 211.14444 288296.125 213.129532 7846.169922 213.163879 124352.523438 213.184525 6289.830078 215.143646 6489.200195 215.178818 14632.070312 217.159012 6236.959961 221.132233 5993.890137 223.148224 22326.080078 225.162643 45054.621094 227.14328 94315.671875 227.17894 90636.328125 229.158676 23473.939453 231.174255 12986.980469 235.148087 10143.75 237.16217 37261.441406 239.178253 27166.25 241.158798 13743.280273 241.19458 58378.039062 243.174515 16405.550781 249.16362 11176.009766 251.175629 36290.289062 253.165436 2733.73999 253.192978 18503.080078 255.175278 11355.709961 255.210754 3272.25 257.185974 53705.449219 263.177826 28394.710938 265.191589 37570.421875 267.175049 4823.160156 267.208832 8618.179688 277.19223 21261.929688 279.208313 15302.790039 281.191223 7876.879883 281.22464 5190.009766 283.243561 3436.629883 289.191833 3260.320068 291.207306 7827.279785 293.225861 23303.550781 295.20636 22355.570312 295.24231 35603.828125 303.206024 5154.399902 305.222961 7328.910156 309.223236 7126.910156 309.258667 9712.830078 317.222992 4705.439941 319.241974 129330.070312 331.236633 4006.419922 337.252533 288375.25 343.238281 9088.389648 345.253174 5628.569824 355.234924 22389.839844 357.252686 14802.480469 359.26825 7334.22998 369.253967 6402.759766 371.268677 10928.650391 383.270294 6118.209961 409.286407 3835.649902 410.987396 3059.469971 411.301514 9654.599609 423.300659 8723.490234 437.351807 10686.629883 439.368683 104341.53125 447.338623 5720.189941 457.380524 14435.230469 465.347748 1100073.25 483.358215 44930.480469 493.381866 3629.870117 511.389648 265436.4375 518.096863 4354.02002 526.810242 3183.47998 529.401245 56563.878906 547.287781 4497.169922 547.412659 6759.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016285477 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285477 SCANS=7262 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285480 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_216.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285480 SCANS=7263 53.075951 1571.47998 56.983372 1621.699951 57.651989 1380.469971 67.423149 1717.569946 69.070686 3546.649902 69.205917 1463.5 77.039513 2573.909912 83.069511 1537.219971 86.097061 127806.140625 91.054787 53760.988281 92.5532 2124.350098 94.986862 1710.790039 95.049744 26534.970703 103.054573 4002.350098 107.0494 5385.399902 118.06546 2751.550049 119.049423 123361.132812 121.065163 5178.709961 123.034927 3821.050049 123.044243 182929.515625 132.10202 117170.648438 136.075729 583190.5625 137.059769 3230.169922 147.044022 94741.578125 151.408386 1925.079956 165.054642 497838.90625 182.081161 433145.21875 190.519745 1529.329956 268.261627 3137.649902 310.485229 1931.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016285482 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285482 SCANS=7264 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285484 PEPMASS=328.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tryptophan_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)20-14(17(24)19-10-16(22)23)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1 INCHIAUX=OCGMFNCAVUGKLQ-AWEZNQCLSA-N PUBMED=AP_216.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285484 SCANS=7265 55.012791 1197.790039 70.065872 1866.670044 72.049316 1602.52002 73.452583 1404.689941 84.081123 1602.300049 92.417862 1629.540039 92.465393 1656.349976 94.851547 1477.52002 95.060753 2042.569946 107.811729 1807.890015 119.210342 1438.209961 130.065033 7584.200195 132.530716 1485.560059 149.266373 1785.569946 157.063614 2251.27002 157.076035 37310.519531 160.075867 9406.530273 170.059586 3457.209961 185.070999 47005.441406 187.086594 2330.719971 206.083237 2343.52002 213.065796 19996.410156 221.108185 2546.629883 222.078903 4542.450195 223.087952 2689.320068 224.094086 3473.22998 225.102264 33115.910156 226.097488 3263.350098 227.218979 1915.829956 236.093582 4630.080078 237.102234 51995.289062 238.106979 5294.069824 239.109039 7533.029785 246.102982 2568.600098 247.086105 2283.159912 248.118088 73812.65625 249.101944 40649.890625 249.124374 1356.219971 253.119766 3306.409912 254.128571 43175.75 264.112549 6582.930176 265.121246 20622.289062 266.128601 111359.570312 280.143127 3665.23999 281.146271 1838.589966 282.15036 21706.550781 283.177582 1690.060059 284.138367 3060.25 292.107025 6426.169922 310.118042 175971.0 311.101196 1787.550049 328.128265 72098.226562 350.285858 1607.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016285486 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285486 SCANS=7266 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285488 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285488 SCANS=7267 51.895439 1011.359985 53.25766 1136.459961 56.866699 1170.780029 58.065929 1475.27002 60.056499 2705.800049 62.002621 1508.359985 70.062378 1814.810059 70.065987 21680.470703 72.081673 13869.419922 74.024483 5424.5 83.440392 1292.02002 84.081512 11642.80957 86.096893 1471.810059 88.039963 3961.47998 95.06102 1871.890015 96.529747 1459.439941 98.060143 2371.389893 98.097023 19342.779297 98.207123 1474.180054 100.112587 2327.840088 102.049026 3032.149902 102.055481 36339.578125 102.265129 1311.540039 110.096802 7808.049805 114.055267 9386.519531 114.102997 5101.339844 116.070992 42369.671875 130.086456 38731.578125 131.129333 8102.149902 137.759293 1507.079956 141.101715 1691.359985 142.086365 123315.15625 144.081085 2514.669922 144.102036 54823.511719 153.102249 4357.759766 157.076767 2108.290039 159.112946 1723.449951 161.128601 3851.899902 166.309326 1640.199951 187.144165 170544.234375 199.144302 20748.640625 213.123856 2024.680054 213.159927 3877.649902 225.102722 3022.669922 237.581085 2459.629883 242.127518 2063.840088 256.165863 10087.830078 259.156921 2022.130005 290.092529 3611.679932 302.137604 4191.629883 302.207245 98725.210938 302.642822 4080.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016285490 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_216.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285490 SCANS=7268 50.56649 1055.109985 54.287861 1188.790039 54.74036 1196.640015 56.149342 1098.530029 56.306149 1380.839966 56.940441 1080.52002 70.065933 110344.5625 72.081398 1384.23999 74.024384 3897.310059 74.747673 1224.890015 80.691116 1150.400024 86.097023 1710.430054 90.055481 5549.100098 106.376823 1632.469971 110.072243 2004.670044 112.112679 2639.419922 116.070938 481029.4375 122.027153 8092.890137 130.065369 2720.929932 138.103119 2040.25 151.983536 6112.870117 172.060028 2265.469971 196.134857 1547.51001 218.716187 1494.5 273.161896 2885.959961 273.211151 1546.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285492 PEPMASS=573.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-phenylalanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C35H60N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32(38)36-31(28-30-25-22-21-23-26-30)34(39)37-33(35(40)41)29(3)5-2/h21-23,25-26,29,31,33H,4-20,24,27-28H2,1-3H3,(H,36,38)(H,37,39)(H,40,41)/t29-,31-,33-/m0/s1 INCHIAUX=LZEWCIODKFLGPV-WXWREJFYSA-N PUBMED=AP_216.mzML:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285492 SCANS=7269 55.613621 1624.050049 55.825329 1605.660034 57.90654 1509.359985 63.5481 1967.319946 65.400917 1765.23999 66.565781 1634.859985 69.852562 1915.969971 79.508858 1634.550049 88.112846 4788.189941 105.070183 2008.359985 107.086197 2062.429932 119.74572 1680.719971 123.260712 1919.339966 132.101471 2453.199951 170.1539 7369.509766 227.177887 2652.050049 255.453842 1948.73999 337.254395 4248.899902 424.356781 21479.410156 573.398865 3405.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016285494 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_216.mzML:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285494 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285494 SCANS=7270 61.748001 1243.969971 62.63599 1246.23999 62.98671 1177.719971 71.086609 3427.679932 72.081512 1802.920044 89.060417 3552.699951 92.553398 2418.060059 102.055359 2983.899902 113.071198 9040.0 127.086807 2774.530029 133.085434 3379.209961 139.319565 1441.75 145.061127 2154.23999 155.118027 20267.150391 170.153885 6453.819824 170.844467 1641.910034 173.092285 3547.850098 177.112518 1791.819946 185.094437 1730.380005 190.076584 1562.77002 194.006592 1577.410034 198.12381 45979.570312 198.142365 2528.350098 227.139328 12618.450195 244.165497 20520.070312 290.209351 2108.959961 342.238342 17172.509766 381.970428 1878.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016285496 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_216.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285496 SCANS=7271 53.752911 1038.939941 56.149269 988.280029 57.547371 1217.880005 69.070557 2126.820068 69.451172 1132.0 70.786987 1219.880005 71.04982 4146.339844 72.866127 1231.430054 90.055527 5586.209961 90.977203 2734.810059 91.059067 1494.089966 98.060608 2268.409912 99.044594 43481.878906 102.328041 1278.0 110.060463 3262.780029 112.075867 5269.77002 129.102371 19295.330078 136.076935 1387.130005 151.751144 1327.97998 166.12175 1313.51001 175.143845 4145.609863 181.133255 3240.570068 208.954453 1476.0 209.128387 49438.609375 227.138992 29386.560547 255.1698 2205.48999 273.156891 1493.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016285499 PEPMASS=547.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=AP_216.mzML:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285499 SCANS=7272 55.05505 11790.759766 67.05513 16114.719727 69.070717 60945.511719 73.472816 2545.290039 77.040001 3126.120117 78.785606 2411.060059 79.054878 13825.490234 80.189247 3004.75 81.07061 37139.191406 83.086082 12887.69043 83.621132 3246.899902 84.081398 12711.860352 85.065483 8751.19043 86.097061 24723.789062 91.054787 19217.099609 92.546829 3752.300049 93.070541 29648.330078 95.086098 40719.878906 97.06501 2921.48999 97.101562 9856.169922 98.060753 2829.389893 100.076271 5258.399902 102.055344 26552.759766 105.070297 64387.488281 107.085983 58231.640625 109.06514 4722.700195 109.101562 30320.349609 111.117393 4259.319824 112.076103 135188.53125 113.981018 3249.080078 117.070442 15508.929688 119.085808 62765.359375 121.101387 29145.490234 123.08049 8171.5 123.116982 10423.44043 125.096489 6929.910156 127.086731 15727.259766 129.06987 11770.740234 129.102432 498226.6875 130.086472 22573.189453 131.085693 57815.5 133.101273 53961.011719 134.649414 3185.040039 135.116852 23062.939453 137.096542 5803.490234 142.077896 5643.359863 143.085648 49618.671875 144.080933 10735.080078 144.093521 4101.379883 145.084122 3682.580078 145.101288 89607.492188 147.116791 46122.210938 149.096649 5248.950195 149.132446 12510.870117 155.085129 18745.210938 156.102753 6722.129883 157.101227 93491.359375 158.117905 22100.060547 159.116913 101509.046875 161.132599 25962.460938 163.11174 6485.319824 163.148499 3615.97998 167.085037 4861.790039 167.118164 14194.429688 168.092819 3304.219971 168.138336 3552.620117 169.101089 34058.878906 170.108673 6439.629883 171.116776 70450.882812 173.132706 29327.849609 175.112045 11571.549805 175.144257 137860.578125 177.12764 7467.879883 179.085785 5899.100098 181.101303 12019.660156 183.116104 53197.71875 185.096786 15569.660156 185.132523 78903.976562 185.148499 5785.209961 187.111725 15418.780273 187.147919 32949.230469 189.127701 8077.870117 189.164032 9784.099609 193.101578 3051.879883 194.109329 6927.700195 195.117325 14574.429688 196.124863 7905.939941 197.131958 34051.949219 199.111832 4059.040039 199.148239 114808.429688 201.12709 5183.279785 201.163788 29161.400391 203.14325 7816.919922 207.117081 7318.399902 209.132599 112058.09375 210.140182 4613.290039 211.14444 288296.125 213.129532 7846.169922 213.163879 124352.523438 213.184525 6289.830078 215.143646 6489.200195 215.178818 14632.070312 217.159012 6236.959961 221.132233 5993.890137 223.148224 22326.080078 225.162643 45054.621094 227.14328 94315.671875 227.17894 90636.328125 229.158676 23473.939453 231.174255 12986.980469 235.148087 10143.75 237.16217 37261.441406 239.178253 27166.25 241.158798 13743.280273 241.19458 58378.039062 243.174515 16405.550781 249.16362 11176.009766 251.175629 36290.289062 253.165436 2733.73999 253.192978 18503.080078 255.175278 11355.709961 255.210754 3272.25 257.185974 53705.449219 263.177826 28394.710938 265.191589 37570.421875 267.175049 4823.160156 267.208832 8618.179688 277.19223 21261.929688 279.208313 15302.790039 281.191223 7876.879883 281.22464 5190.009766 283.243561 3436.629883 289.191833 3260.320068 291.207306 7827.279785 293.225861 23303.550781 295.20636 22355.570312 295.24231 35603.828125 303.206024 5154.399902 305.222961 7328.910156 309.223236 7126.910156 309.258667 9712.830078 317.222992 4705.439941 319.241974 129330.070312 331.236633 4006.419922 337.252533 288375.25 343.238281 9088.389648 345.253174 5628.569824 355.234924 22389.839844 357.252686 14802.480469 359.26825 7334.22998 369.253967 6402.759766 371.268677 10928.650391 383.270294 6118.209961 409.286407 3835.649902 410.987396 3059.469971 411.301514 9654.599609 423.300659 8723.490234 437.351807 10686.629883 439.368683 104341.53125 447.338623 5720.189941 457.380524 14435.230469 465.347748 1100073.25 483.358215 44930.480469 493.381866 3629.870117 511.389648 265436.4375 518.096863 4354.02002 526.810242 3183.47998 529.401245 56563.878906 547.287781 4497.169922 547.412659 6759.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016285501 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_216.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285501 SCANS=7273 50.016521 1699.160034 51.024021 1660.890015 58.263809 1913.829956 70.377052 1864.829956 77.039574 6691.970215 79.054993 8793.730469 91.05471 15006.280273 92.554031 5498.830078 93.070534 25286.220703 95.049797 8809.69043 102.046928 2094.969971 103.05471 160024.140625 105.044991 4062.75 107.049629 41377.898438 118.064957 2655.25 120.0811 3238974.0 121.06488 2344.48999 127.435364 2106.919922 131.049271 92168.640625 148.077225 2777.709961 149.059845 77688.65625 162.704559 2190.159912 164.919968 5081.220215 166.086319 1616549.375 167.069504 3802.77002 188.867172 2163.879883 207.483047 1921.089966 230.920135 1938.01001 254.754105 2205.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016285503 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_216.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285503 SCANS=7274 54.503132 1433.069946 64.075577 1152.589966 84.757812 1357.75 105.010773 1316.800049 151.905197 1301.420044 160.075928 2369.679932 188.068298 161076.140625 192.583649 1659.910034 265.781677 1531.859985 293.254517 1421.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016285505 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_216.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285505 SCANS=7275 56.032589 995.200012 58.148941 1214.48999 60.242889 1268.640015 60.450062 1098.859985 67.655647 1263.349976 69.070648 13207.450195 72.081482 1334.119995 84.045013 4419.509766 86.097107 315142.46875 87.759163 1254.26001 90.331177 1253.839966 92.547531 3273.0 97.166939 1559.5 112.039917 3427.300049 118.123093 1751.050049 131.500717 1583.079956 132.102066 339857.75 140.034302 10774.259766 150.174774 1396.369995 158.045013 22703.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016285507 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_216.mzML:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285507 SCANS=7276 61.00132 1204.369995 63.178249 1190.98999 81.548149 1261.079956 87.044617 10845.019531 90.977013 2037.23999 94.065697 2075.219971 106.066116 2287.909912 115.039322 6300.009766 115.075401 6435.259766 115.313408 1427.310059 118.06543 2466.830078 120.044472 15259.089844 121.064697 2288.350098 130.055664 2206.389893 130.065292 34428.378906 133.049652 3051.97998 143.058975 2126.48999 143.070389 43232.898438 144.045486 1486.819946 144.080887 17322.619141 148.075684 77801.140625 154.065826 1708.099976 158.060013 47459.691406 162.091263 53672.039062 172.075653 33005.101562 176.070526 2671.090088 190.086304 64933.578125 200.070633 43440.308594 213.543152 1308.880005 218.081177 110847.078125 220.513657 1534.339966 234.961304 2190.290039 236.12796 5066.919922 236.16394 2071.949951 240.232742 2402.679932 246.112305 4479.910156 281.171204 2116.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016285509 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_216.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285509 SCANS=7277 53.075951 1571.47998 56.983372 1621.699951 57.651989 1380.469971 67.423149 1717.569946 69.070686 3546.649902 69.205917 1463.5 77.039513 2573.909912 83.069511 1537.219971 86.097061 127806.140625 91.054787 53760.988281 92.5532 2124.350098 94.986862 1710.790039 95.049744 26534.970703 103.054573 4002.350098 107.0494 5385.399902 118.06546 2751.550049 119.049423 123361.132812 121.065163 5178.709961 123.034927 3821.050049 123.044243 182929.515625 132.10202 117170.648438 136.075729 583190.5625 137.059769 3230.169922 147.044022 94741.578125 151.408386 1925.079956 165.054642 497838.90625 182.081161 433145.21875 190.519745 1529.329956 268.261627 3137.649902 310.485229 1931.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016285511 PEPMASS=335.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-aspartate_L-cysteine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H18N2O7S/c1-6(15)2-3-9(16)13-7(4-10(17)18)11(19)14-8(5-22)12(20)21/h7-8,22H,2-5H2,1H3,(H,13,16)(H,14,19)(H,17,18)(H,20,21)/p-1/t7-,8-/m0/s1 INCHIAUX=QVZIRMSPIWRRLC-YUMQZZPRSA-M PUBMED=AP_216.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285511 SCANS=7278 65.942253 1254.199951 84.960312 1859.329956 151.442719 1442.319946 169.578995 1957.079956 172.767853 1423.930054 213.043137 3437.820068 220.028366 7232.240234 238.038681 24143.369141 248.023575 3591.320068 248.059525 1495.339966 256.049164 10164.620117 266.03363 4666.060059 266.069855 5530.560059 284.080566 3352.929932 294.065369 9505.219727 312.075043 5199.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016285513 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-4-9(2)8-12(21)19-10(3)13(22)20-15(17)18-7-5-6-11(16)14(23)24/h9-11H,4-8,16H2,1-3H3,(H,19,21)(H,23,24)(H3,17,18,20,22)/t9?,10-,11-/m0/s1 INCHIAUX=QNGPZUONPLRICP-DVRYWGNFSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285513 SCANS=7279 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285516 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285516 SCANS=7280 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285518 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_216.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285518 SCANS=7281 50.56649 1055.109985 54.287861 1188.790039 54.74036 1196.640015 56.149342 1098.530029 56.306149 1380.839966 56.940441 1080.52002 70.065933 110344.5625 72.081398 1384.23999 74.024384 3897.310059 74.747673 1224.890015 80.691116 1150.400024 86.097023 1710.430054 90.055481 5549.100098 106.376823 1632.469971 110.072243 2004.670044 112.112679 2639.419922 116.070938 481029.4375 122.027153 8092.890137 130.065369 2720.929932 138.103119 2040.25 151.983536 6112.870117 172.060028 2265.469971 196.134857 1547.51001 218.716187 1494.5 273.161896 2885.959961 273.211151 1546.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285520 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_216.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285520 SCANS=7282 50.244419 1249.920044 51.929119 1086.079956 54.658901 1212.290039 54.88839 1134.849976 55.055019 3719.98999 55.23452 1257.48999 56.050171 1985.459961 56.965721 1578.660034 58.065899 5224.830078 60.20882 1330.51001 70.065819 3307.459961 72.081558 71466.328125 74.024292 10129.969727 74.397118 1258.52002 75.820053 1502.300049 82.96875 1475.650024 84.044907 1541.98999 84.081444 27865.720703 85.26944 1431.640015 97.385353 1311.869995 100.076271 7220.859863 101.060143 16342.910156 102.055397 70721.140625 112.112442 148098.65625 112.356461 1489.900024 116.070663 4544.620117 118.086548 129553.5 124.354507 1274.280029 129.138763 141627.828125 130.017761 3862.919922 130.08638 76713.9375 140.03421 5886.419922 155.117798 3364.820068 158.04512 10529.730469 173.128296 2176.360107 201.159714 168672.640625 203.992905 1631.630005 206.016159 4711.089844 224.02623 13007.69043 234.01062 2238.830078 234.484787 1444.959961 239.423935 1498.859985 242.036652 2264.52002 244.4673 1420.530029 259.106781 1530.550049 275.244049 69074.421875 288.279266 1364.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016285522 PEPMASS=335.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-aspartate_L-methionine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H18N2O7S/c1-6(15)10(18)14-8(5-9(16)17)11(19)13-7(12(20)21)3-4-22-2/h7-8H,3-5H2,1-2H3,(H,13,19)(H,14,18)(H,16,17)(H,20,21)/p-1/t7-,8-/m0/s1 INCHIAUX=WOCCZOZQYDJQFZ-YUMQZZPRSA-M PUBMED=AP_216.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285522 SCANS=7283 65.942253 1254.199951 84.960312 1859.329956 151.442719 1442.319946 169.578995 1957.079956 172.767853 1423.930054 213.043137 3437.820068 220.028366 7232.240234 238.038681 24143.369141 248.023575 3591.320068 248.059525 1495.339966 256.049164 10164.620117 266.03363 4666.060059 266.069855 5530.560059 284.080566 3352.929932 294.065369 9505.219727 312.075043 5199.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016285524 PEPMASS=646.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tryptophan_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C40H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(30-33-31-41-35-27-23-22-26-34(33)35)39(45)43-37(40(46)47)29-32-24-19-18-20-25-32/h18-20,22-27,31,36-37,41H,2-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/t36-,37-/m0/s1 INCHIAUX=UCJCXXCAECMACJ-BCRBLDSWSA-N PUBMED=AP_216.mzML:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285524 SCANS=7284 53.006001 1928.790039 53.876041 1614.359985 55.738041 1930.660034 67.054947 2813.919922 69.070236 2232.100098 71.086349 16785.710938 81.070511 8869.30957 83.086166 3902.889893 84.090393 2327.550049 86.097 5472.310059 88.112679 56249.550781 91.054863 5200.180176 92.546318 4028.830078 93.070488 8372.280273 95.085983 10665.049805 97.1017 2471.199951 100.076019 16677.509766 105.070488 13748.589844 107.08606 14527.379883 109.101624 12505.860352 117.07016 8804.040039 119.085876 15936.820312 121.101402 5085.529785 123.117317 3836.550049 126.127586 2771.909912 128.062714 2436.419922 129.06958 3189.139893 131.085907 13038.19043 132.080719 5038.700195 132.101959 19065.669922 133.101334 16744.890625 135.117065 9802.360352 142.077957 4454.919922 142.122787 6441.52002 143.074493 3677.439941 143.085648 14208.099609 144.080872 443289.5625 145.101151 22123.720703 147.116714 14307.070312 149.132278 3642.959961 155.085342 4722.850098 156.137787 2739.570068 157.101105 25855.109375 159.091904 3256.280029 159.116882 26522.330078 161.107285 64416.46875 161.132507 7304.589844 169.101212 8435.080078 170.153946 87359.289062 171.11676 18682.830078 173.133133 11247.780273 175.148087 2661.149902 181.100372 3494.060059 183.117035 10361.849609 184.169586 5006.450195 185.132767 21788.429688 187.111862 6790.580078 187.148514 8832.769531 189.12796 3527.959961 195.117386 4525.049805 196.168808 3249.399902 197.133682 7691.470215 199.148193 35185.171875 201.163742 7399.950195 209.132446 33210.558594 210.185257 5077.97998 211.148712 9654.660156 212.200119 3547.040039 213.127548 6451.850098 213.163544 38889.429688 215.143341 2998.52002 215.179062 5171.129883 222.184708 4271.580078 223.148865 5162.899902 224.200439 5597.52002 225.163483 8837.120117 227.143448 27223.060547 227.178574 24462.0 229.159058 5465.430176 236.200546 3444.860107 237.164078 4847.209961 239.179657 6659.339844 241.157288 5734.279785 241.194748 18075.919922 241.99617 2777.52002 243.149887 25461.529297 243.173065 3997.879883 250.214645 2652.110107 253.195053 5527.660156 255.175018 3684.679932 263.178284 4054.22998 265.195526 2986.719971 269.165894 2891.850098 277.194672 2841.590088 283.180634 3037.199951 293.226898 7531.359863 295.207916 5931.660156 295.241852 19142.509766 309.222382 3118.560059 316.264313 6716.0 319.242645 37323.019531 330.279968 4902.680176 337.21051 5400.490234 337.251984 118093.453125 424.357269 192386.96875 442.36554 3559.370117 479.339294 3137.139893 497.352661 186454.0625 515.363037 6990.299805 567.429443 4129.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016285526 PEPMASS=663.485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tryptophan_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C40H59N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-38(44)42-36(30-33-31-41-35-27-23-22-26-34(33)35)39(45)43-37(40(46)47)29-32-24-19-18-20-25-32/h18-20,22-27,31,36-37,41H,2-17,21,28-30H2,1H3,(H,42,44)(H,43,45)(H,46,47)/t36-,37-/m0/s1 INCHIAUX=UCJCXXCAECMACJ-BCRBLDSWSA-N PUBMED=AP_216.mzML:scan:3139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285526 SCANS=7285 53.70425 1812.209961 57.070641 2087.219971 63.849789 2265.5 67.055069 3380.540039 71.086288 21798.070312 74.924004 2447.550049 76.087013 2468.590088 79.054909 3523.350098 81.070389 6401.029785 86.097061 20368.019531 87.222237 2194.439941 88.112709 84648.25 89.784348 2274.889893 91.054657 7180.660156 92.554031 5707.950195 93.070374 8064.910156 95.086067 10800.360352 97.101578 4104.839844 100.076279 2566.360107 104.107002 2218.459961 105.070358 14869.129883 107.085869 9587.0 109.101593 11815.450195 117.070824 5772.799805 119.08596 18945.300781 121.101471 8215.860352 126.127617 6210.390137 131.085678 18768.089844 132.080887 3372.389893 133.10144 14503.839844 135.116547 4920.22998 142.122879 7423.359863 143.085892 12471.099609 144.080856 117533.84375 144.092346 6045.970215 145.101059 24938.349609 147.116623 15753.679688 149.132507 2755.090088 156.138489 5463.430176 157.10112 22062.339844 159.116791 29131.089844 161.107086 13612.44043 161.132492 7616.660156 169.10141 6004.660156 170.153885 152905.125 171.116241 15642.370117 173.132767 8647.610352 175.147308 5202.339844 177.128433 2482.27002 182.426743 2781.76001 183.116791 8991.799805 184.16922 9506.509766 185.096222 4586.080078 185.132568 21210.869141 187.111481 9064.349609 187.148376 8514.709961 189.162048 3250.320068 196.169861 9342.25 197.133041 6745.549805 198.185852 6218.629883 199.148285 35823.53125 199.165329 3608.969971 201.163712 8628.019531 205.097168 5492.169922 209.132477 20520.130859 210.185226 11340.219727 211.148102 11058.650391 212.201157 4375.640137 213.128494 3437.110107 213.16362 38863.320312 215.178192 4602.810059 222.18428 3098.709961 223.148788 5823.830078 224.201065 9893.860352 225.163589 5927.330078 226.216507 3606.52002 227.143555 22394.480469 227.179108 25284.550781 229.158493 6538.609863 236.200668 4183.810059 239.179337 8886.929688 241.158646 5448.330078 241.195099 16408.019531 243.174026 4065.27002 253.195297 2629.27002 255.170822 3025.560059 262.216736 6938.970215 265.194794 3209.939941 276.232941 3014.620117 283.240173 2466.370117 293.226379 5997.040039 295.210144 3219.23999 295.241608 18386.359375 302.248169 5748.009766 309.223724 2668.570068 314.247192 6778.200195 316.263702 8075.649902 319.242004 32263.080078 328.264587 4073.419922 330.278687 6024.350098 337.252228 87816.796875 365.35202 20003.119141 370.311096 3451.939941 406.344757 4304.430176 420.240448 3203.469971 424.357178 550087.0 442.367859 37275.148438 497.351135 11760.610352 567.430664 4173.669922 584.459167 3319.870117 618.294189 2634.629883 663.462708 3497.310059 663.603577 3669.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016285528 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_216.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285528 SCANS=7286 65.039436 2385.050049 84.081528 13410.759766 86.097054 14261.129883 91.054817 55499.839844 95.049721 28693.410156 98.096977 2262.47998 103.054581 4064.23999 107.049393 6505.560059 107.358757 1686.829956 109.065399 2781.050049 114.091927 2109.27002 118.065491 3387.399902 119.049438 142792.953125 121.065269 6067.970215 123.044289 200226.875 130.086655 3812.560059 136.075745 672225.375 137.06012 2082.060059 147.044067 103021.71875 147.112762 3555.679932 158.026321 2245.459961 160.076202 4645.25 162.091263 2721.530029 165.054657 559543.5 172.075836 8104.72998 173.139954 2359.439941 176.037323 3448.679932 182.081192 573016.0625 186.020721 3250.919922 188.036469 4081.97998 189.102081 3145.77002 200.070404 4695.709961 204.031311 6753.919922 232.025803 3952.600098 233.029434 2650.0 264.793884 1828.73999 271.110168 2255.659912 289.120361 7675.009766 299.105255 3800.300049 309.37619 2330.879883 317.115479 27607.470703 337.196381 2004.459961 346.175842 10521.370117 363.200958 10890.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016285530 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_216.mzML:scan:2197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285530 SCANS=7287 50.78648 1090.160034 56.558529 1375.949951 58.773071 1324.119995 59.162338 1029.150024 59.473919 1235.869995 69.853027 1215.359985 70.760803 1359.819946 78.973106 1166.380005 83.76088 1423.160034 88.07618 1689.560059 90.250801 1402.73999 99.122658 1312.140015 100.260788 1559.640015 105.070312 1628.930054 107.75251 1248.51001 115.05452 2829.409912 131.073135 1944.410034 132.081223 4191.080078 148.075821 3281.379883 149.450974 1573.290039 158.552444 1347.099976 159.067963 5001.140137 160.075638 59953.410156 175.086761 5343.100098 186.055511 1633.25 188.106781 7856.160156 202.073715 2609.810059 203.081589 49061.710938 231.113113 10702.200195 232.096878 25926.25 275.103149 7274.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016285532 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-arginine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N(CCC[C@H](N)C(=O)N[C@@H](C)C(=O)O)C(=N)N INCHI=InChI=1S/C15H29N5O4/c1-4-6-9(2)13(22)20(15(17)18)8-5-7-11(16)12(21)19-10(3)14(23)24/h9-11H,4-8,16H2,1-3H3,(H3,17,18)(H,19,21)(H,23,24)/t9?,10-,11-/m0/s1 INCHIAUX=DOODDZIUPRLHFF-DVRYWGNFSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285532 SCANS=7288 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285534 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_216.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285534 SCANS=7289 50.56649 1055.109985 54.287861 1188.790039 54.74036 1196.640015 56.149342 1098.530029 56.306149 1380.839966 56.940441 1080.52002 70.065933 110344.5625 72.081398 1384.23999 74.024384 3897.310059 74.747673 1224.890015 80.691116 1150.400024 86.097023 1710.430054 90.055481 5549.100098 106.376823 1632.469971 110.072243 2004.670044 112.112679 2639.419922 116.070938 481029.4375 122.027153 8092.890137 130.065369 2720.929932 138.103119 2040.25 151.983536 6112.870117 172.060028 2265.469971 196.134857 1547.51001 218.716187 1494.5 273.161896 2885.959961 273.211151 1546.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285536 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285536 SCANS=7290 61.00132 1204.369995 63.178249 1190.98999 81.548149 1261.079956 87.044617 10845.019531 90.977013 2037.23999 94.065697 2075.219971 106.066116 2287.909912 115.039322 6300.009766 115.075401 6435.259766 115.313408 1427.310059 118.06543 2466.830078 120.044472 15259.089844 121.064697 2288.350098 130.055664 2206.389893 130.065292 34428.378906 133.049652 3051.97998 143.058975 2126.48999 143.070389 43232.898438 144.045486 1486.819946 144.080887 17322.619141 148.075684 77801.140625 154.065826 1708.099976 158.060013 47459.691406 162.091263 53672.039062 172.075653 33005.101562 176.070526 2671.090088 190.086304 64933.578125 200.070633 43440.308594 213.543152 1308.880005 218.081177 110847.078125 220.513657 1534.339966 234.961304 2190.290039 236.12796 5066.919922 236.16394 2071.949951 240.232742 2402.679932 246.112305 4479.910156 281.171204 2116.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016285539 PEPMASS=335.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-aspartic acid_L-cysteine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H18N2O7S/c1-6(15)2-3-9(16)13-7(4-10(17)18)11(19)14-8(5-22)12(20)21/h7-8,22H,2-5H2,1H3,(H,13,16)(H,14,19)(H,17,18)(H,20,21)/t7-,8-/m0/s1 INCHIAUX=QVZIRMSPIWRRLC-YUMQZZPRSA-N PUBMED=AP_216.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285539 SCANS=7291 65.942253 1254.199951 84.960312 1859.329956 151.442719 1442.319946 169.578995 1957.079956 172.767853 1423.930054 213.043137 3437.820068 220.028366 7232.240234 238.038681 24143.369141 248.023575 3591.320068 248.059525 1495.339966 256.049164 10164.620117 266.03363 4666.060059 266.069855 5530.560059 284.080566 3352.929932 294.065369 9505.219727 312.075043 5199.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016285541 PEPMASS=555.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H58N2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(34)32-28(25-26(2)3)30(35)33-27(31(36)37)23-24-38-4/h12-13,26-28H,5-11,14-25H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)/b13-12-/t27-,28-/m0/s1 INCHIAUX=OYVNXXOZRFEUTP-PLDONSIASA-N PUBMED=AP_216.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285541 SCANS=7292 55.372971 1596.52002 58.959202 1634.880005 61.456409 1973.939941 66.703537 1583.130005 79.054779 1961.290039 81.070374 2566.139893 91.055077 2811.300049 92.858368 1900.060059 93.070557 7202.77002 95.085983 3362.050049 97.211662 2140.419922 100.07637 6859.640137 100.745743 2105.810059 103.054367 1789.209961 105.07032 4523.620117 107.085983 5516.299805 109.101562 3197.030029 117.070442 2648.810059 119.085983 8727.320312 121.065102 108524.8125 121.101303 3862.139893 124.231903 2488.110107 131.085785 6997.509766 133.102386 4650.470215 136.07576 4220.950195 138.091415 51144.21875 143.085983 5084.819824 145.101227 8431.969727 147.117126 5819.470215 157.101532 9283.179688 159.11702 11646.019531 161.132858 3961.25 169.102005 2387.0 171.117157 8345.0 173.133377 3944.199951 176.106522 2529.02002 183.116043 4933.779785 185.132751 10060.889648 187.148453 3555.820068 192.102631 3149.02002 197.13327 3322.179932 199.148117 16430.679688 201.162659 2674.5 209.133179 8033.439941 211.148895 2566.040039 213.163788 18445.490234 215.143402 2286.820068 220.133286 35569.578125 225.162735 3361.26001 227.143234 7699.200195 227.179001 10532.799805 231.174973 4226.22998 234.147736 2790.129883 239.180344 2413.550049 241.195465 8092.799805 260.165619 3894.25 274.180573 4288.299805 276.566467 2442.139893 293.227509 2615.070068 295.213135 2183.340088 295.241211 9512.490234 319.242157 17694.419922 337.252563 38077.660156 364.227234 5424.060059 378.244171 2849.449951 474.336639 185762.890625 492.346252 34179.128906 492.41153 3109.570068 510.35791 11843.490234 522.489136 2461.850098 555.378235 82338.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016285542 PEPMASS=344.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-arginine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N5O4/c1-3-4-5-8-12(21)20-11(7-6-9-18-15(16)17)13(22)19-10(2)14(23)24/h10-11H,3-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=RWIOBXOQVFERJV-QWRGUYRKSA-N PUBMED=AP_216.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285542 SCANS=7293 72.081528 4133.419922 84.081451 10376.80957 87.044724 4789.0 89.060333 175016.1875 95.060799 2747.179932 102.128548 1897.839966 103.920837 1511.47998 107.070679 15626.660156 108.890182 1439.25 112.111809 2216.830078 117.091499 1970.859985 120.195541 1316.469971 120.90226 1413.48999 128.530121 1309.430054 130.085831 2575.949951 131.069809 3024.810059 133.085999 177947.3125 143.068115 1911.670044 144.079681 1539.780029 151.096786 3790.639893 160.076019 8476.490234 163.884171 1623.900024 168.081161 3547.659912 169.084137 4450.680176 177.097336 3319.560059 177.112152 54309.550781 185.108444 3095.929932 186.110519 4683.649902 195.12265 2643.350098 200.090912 1629.77002 212.090439 3005.189941 221.138229 6933.439941 239.115768 1404.319946 239.149414 9716.94043 240.121704 7477.189941 243.113312 3687.01001 257.144501 2202.120117 260.139954 1657.170044 270.129913 2227.469971 283.175323 9003.070312 327.201019 64471.238281 335.238037 1683.079956 344.167267 1266.219971 344.208313 28077.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016285545 PEPMASS=573.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C35H60N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-33(38)36-31(27-29(2)3)34(39)37-32(35(40)41)28-30-24-21-20-22-25-30/h20-22,24-25,29,31-32H,4-19,23,26-28H2,1-3H3,(H,36,38)(H,37,39)(H,40,41)/t31-,32-/m0/s1 INCHIAUX=XNFVFLIDCSYKBN-ACHIHNKUSA-N PUBMED=AP_216.mzML:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285545 SCANS=7294 55.613621 1624.050049 55.825329 1605.660034 57.90654 1509.359985 63.5481 1967.319946 65.400917 1765.23999 66.565781 1634.859985 69.852562 1915.969971 79.508858 1634.550049 88.112846 4788.189941 105.070183 2008.359985 107.086197 2062.429932 119.74572 1680.719971 123.260712 1919.339966 132.101471 2453.199951 170.1539 7369.509766 227.177887 2652.050049 255.453842 1948.73999 337.254395 4248.899902 424.356781 21479.410156 573.398865 3405.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016285547 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_216.mzML:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285547 SCANS=7295 53.039501 5024.490234 77.039543 6321.060059 87.688332 2230.090088 91.054817 78063.070312 92.552933 4495.990234 93.070473 184307.265625 95.04969 30335.980469 103.054718 116975.28125 105.045013 7877.0 105.070267 4028.280029 107.04937 5825.080078 118.065338 4635.959961 119.049408 15268.160156 121.065079 2752363.0 126.556763 2589.169922 135.043777 12901.540039 136.075699 3563.699951 146.060135 52691.121094 147.044022 8807.44043 147.080414 2957.52002 149.096176 136234.796875 163.062485 6074.180176 163.075226 2270.969971 164.070572 1148284.375 165.054611 58911.300781 174.06546 2670.97998 174.091232 4207.5 192.101776 102327.023438 193.085999 331089.90625 208.060501 202535.328125 226.071976 9897.620117 236.091675 1873504.25 238.144226 2554.409912 254.101303 10730.389648 282.105164 3319.51001 282.133453 38105.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016285549 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_216.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285549 SCANS=7296 56.0504 39284.390625 61.011532 21085.380859 72.081703 2246.830078 74.024353 2658.800049 74.060677 5298.839844 79.982559 1567.349976 84.044853 2288.929932 84.081383 3678.169922 86.096947 4952.759766 87.027153 7121.319824 102.055473 37468.238281 104.053307 209730.921875 105.037277 3213.100098 110.757294 1448.310059 112.112488 3394.26001 119.072853 1913.0 129.138702 1886.079956 132.101807 1818.930054 133.031891 238897.171875 140.034271 3467.620117 150.058411 512591.78125 152.071243 1975.98999 158.044678 5762.959961 162.091583 1982.23999 168.05986 1926.869995 212.533676 1703.319946 238.039673 1624.650024 256.049255 3267.459961 279.169342 2353.850098 290.173401 1619.390015 295.128815 1908.569946 307.166077 3466.550049 315.443115 1580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016285551 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_216.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285551 SCANS=7297 56.032589 995.200012 58.148941 1214.48999 60.242889 1268.640015 60.450062 1098.859985 67.655647 1263.349976 69.070648 13207.450195 72.081482 1334.119995 84.045013 4419.509766 86.097107 315142.46875 87.759163 1254.26001 90.331177 1253.839966 92.547531 3273.0 97.166939 1559.5 112.039917 3427.300049 118.123093 1751.050049 131.500717 1583.079956 132.102066 339857.75 140.034302 10774.259766 150.174774 1396.369995 158.045013 22703.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016285553 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_213.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285553 SCANS=7298 57.744209 1140.339966 59.712479 1229.920044 74.060867 1491.689941 84.081444 4211.240234 84.701942 1477.780029 91.05481 41464.898438 95.049683 18248.880859 98.956444 1734.380005 103.054527 3358.149902 107.049431 2328.050049 109.065437 1651.699951 109.661484 1380.48999 112.112663 1613.910034 115.090286 1433.869995 116.133217 1505.900024 116.966431 10215.05957 118.065483 3679.969971 119.049408 93927.546875 121.064941 3344.679932 123.034866 2911.110107 123.044258 151225.546875 136.075729 423722.625 137.060303 3640.120117 137.988434 1786.709961 139.982056 4073.98999 141.99791 5108.540039 144.065323 3483.449951 144.08046 2167.139893 147.043991 67357.757812 153.997864 5215.069824 165.054626 329654.03125 169.991684 2248.909912 170.492523 1495.640015 172.008286 163277.703125 173.987549 2207.649902 181.992554 3247.5 182.081177 245415.34375 186.99556 4320.879883 200.003296 141241.46875 223.019089 3289.439941 227.050323 2633.810059 237.123245 11523.879883 255.045074 6287.310059 255.131058 4827.109863 END IONS BEGIN IONS TITLE=CCMSLIB00016285555 PEPMASS=521.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h11-12,26-28H,4-10,13-25H2,1-3H3,(H,32,35)(H,36,37)/b12-11-/t27-,28-/m0/s1 INCHIAUX=WHSCJJVLOQINMP-IUSZUPKHSA-N PUBMED=AP_213.mzML:scan:3112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285555 SCANS=7299 55.055222 4742.310059 62.742229 2330.320068 67.054962 9744.610352 69.070541 6372.129883 72.045174 132838.265625 72.284019 2246.129883 78.522049 2644.090088 79.054863 15607.620117 79.713417 2241.389893 81.070549 33663.070312 83.086082 8518.769531 91.05455 18811.029297 92.553932 6859.299805 93.070488 40312.148438 95.060753 5549.819824 95.08609 46365.609375 100.076241 7535.549805 103.443108 2498.689941 105.070297 47954.5 107.085953 74806.523438 109.10157 46395.460938 114.091682 125198.3125 117.070396 6239.990234 119.085777 61370.429688 121.101379 68990.890625 123.116997 15541.700195 128.107193 31259.320312 131.085587 17317.029297 133.091202 4323.089844 133.101242 68467.796875 133.111099 4928.27002 135.080048 3159.310059 135.116806 63076.039062 137.132355 2979.040039 142.122681 367280.40625 144.080734 9659.700195 145.101349 37599.871094 147.116791 79685.648438 149.096252 11158.169922 149.132477 55072.539062 154.122757 8111.399902 156.138245 58654.710938 157.101288 6713.399902 159.116791 56205.339844 161.132431 62181.300781 161.14502 4319.700195 163.111847 9309.469727 163.148056 25100.810547 168.138199 30413.949219 169.100647 4551.600098 170.153931 29910.810547 171.117157 4780.939941 173.132553 33949.679688 175.148056 42778.519531 177.127457 8376.429688 177.163986 9195.320312 180.138611 6199.169922 182.154022 41097.988281 183.117188 3811.52002 184.16954 27835.070312 185.132812 6814.47998 187.112747 3427.25 187.148102 25032.289062 189.127792 8372.830078 189.163803 25917.349609 191.14267 14030.080078 194.15416 23133.910156 196.169632 41608.558594 198.185959 11176.230469 199.148361 8918.299805 201.163696 55617.710938 201.834213 2596.080078 203.144958 5522.089844 203.179825 24563.619141 205.158752 3427.340088 206.154816 2680.120117 208.169495 26789.869141 210.185303 22006.869141 211.148026 3017.639893 212.202255 2443.159912 213.163773 8403.589844 215.179306 111535.34375 217.158218 9192.650391 217.194901 10265.790039 219.174301 3011.389893 220.16954 5394.870117 222.185211 27005.189453 224.200485 11871.450195 225.1633 5262.470215 227.17926 5871.180176 229.16069 3622.080078 229.194901 63082.789062 234.18483 15707.05957 236.200745 47730.519531 238.216934 9770.299805 241.19606 2680.959961 243.173767 7074.689941 243.210648 54797.621094 245.189636 2722.439941 248.20076 21330.060547 250.216461 40278.871094 252.2323 7529.100098 255.211151 9868.700195 257.191772 4746.609863 257.226227 16354.929688 262.216217 38744.300781 264.232239 23158.109375 274.216644 6909.009766 276.231934 24994.480469 278.248108 13428.040039 288.231995 42721.878906 290.247406 27658.689453 292.263672 14527.780273 302.248413 24537.220703 304.262787 20376.650391 306.281403 3522.699951 311.273438 3300.790039 311.639832 2673.830078 316.263702 22461.589844 335.273163 10188.179688 342.278809 5155.040039 353.284485 19831.349609 356.293213 4384.0 377.338776 6000.169922 398.341553 1623609.25 408.542053 2722.550049 416.352142 246353.609375 463.32901 4372.640137 476.373444 10857.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016285557 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_213.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285557 SCANS=7300 50.515511 1374.26001 54.715542 1062.319946 70.065941 138515.03125 74.024429 4176.859863 86.097023 3751.560059 90.05545 4819.02002 91.059334 1454.459961 98.589951 1361.449951 111.415909 1168.709961 112.065948 1275.199951 112.112694 1426.02002 116.070953 608401.3125 122.026993 8595.839844 128.581512 1467.699951 144.943436 1457.560059 151.983704 6358.910156 174.115387 1400.400024 204.017944 2626.610107 215.627792 1613.699951 232.026886 1570.640015 236.232178 1526.25 END IONS BEGIN IONS TITLE=CCMSLIB00016285559 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_213.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285559 SCANS=7301 57.707531 1136.310059 58.422161 1141.380005 68.827492 1205.810059 70.967323 1270.910034 86.09726 8013.959961 87.88871 1152.329956 92.839409 1195.619995 112.113113 1324.51001 132.102097 13892.519531 142.938583 2014.920044 154.451263 1175.0 169.094986 1242.709961 179.75499 1197.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016285562 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_213.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285562 SCANS=7302 50.515511 1374.26001 54.715542 1062.319946 70.065941 138515.03125 74.024429 4176.859863 86.097023 3751.560059 90.05545 4819.02002 91.059334 1454.459961 98.589951 1361.449951 111.415909 1168.709961 112.065948 1275.199951 112.112694 1426.02002 116.070953 608401.3125 122.026993 8595.839844 128.581512 1467.699951 144.943436 1457.560059 151.983704 6358.910156 174.115387 1400.400024 204.017944 2626.610107 215.627792 1613.699951 232.026886 1570.640015 236.232178 1526.25 END IONS BEGIN IONS TITLE=CCMSLIB00016285564 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_213.mzML:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285564 SCANS=7303 58.32103 2024.209961 58.604858 2071.219971 63.721272 1753.829956 71.049919 8766.919922 89.03894 18158.039062 92.049873 5861.189941 92.554604 2851.060059 95.049889 3699.01001 95.061012 13609.540039 96.064758 4105.029785 98.060593 18767.210938 99.044571 78696.65625 105.233177 2329.669922 107.67952 2333.290039 112.087387 7533.419922 116.049767 23895.779297 116.070976 44667.238281 118.065331 25197.220703 132.044556 6316.359863 134.060013 14805.19043 138.388962 2290.800049 138.427277 2101.350098 141.377274 2281.169922 144.044434 331558.875 149.04715 8862.839844 151.097656 2942.27002 162.054855 56694.351562 188.034195 1448835.125 206.044769 5405.390137 216.065475 1020492.5 234.075958 244892.859375 349.244812 9287.129883 349.303741 16223.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016285566 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_213.mzML:scan:3074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285566 SCANS=7304 51.010361 1433.73999 55.05518 16745.419922 57.070801 55869.800781 57.872181 1283.140015 59.050072 2580.22998 65.716026 1386.800049 70.066177 1816.719971 76.397301 1460.77002 83.081627 2649.429932 83.086197 27972.699219 87.43969 1578.959961 88.112427 2099.840088 97.586609 1681.660034 98.984642 30212.859375 101.096588 56739.191406 113.07972 1845.660034 116.070877 5253.450195 116.995087 3266.899902 123.117012 1581.119995 124.999863 10177.879883 125.338959 1386.689941 142.122879 4937.540039 143.010422 29279.439453 144.08078 46181.269531 161.107498 3346.120117 168.520691 1712.430054 176.550827 1590.540039 199.072952 159568.9375 225.08989 2330.25 243.098846 4596.419922 247.144226 2885.540039 278.341553 1734.130005 299.161499 42716.070312 381.319244 2622.780029 399.251099 3565.080078 399.42926 28697.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016285568 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_213.mzML:scan:3074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285568 SCANS=7305 51.010361 1433.73999 55.05518 16745.419922 57.070801 55869.800781 57.872181 1283.140015 59.050072 2580.22998 65.716026 1386.800049 70.066177 1816.719971 76.397301 1460.77002 83.081627 2649.429932 83.086197 27972.699219 87.43969 1578.959961 88.112427 2099.840088 97.586609 1681.660034 98.984642 30212.859375 101.096588 56739.191406 113.07972 1845.660034 116.070877 5253.450195 116.995087 3266.899902 123.117012 1581.119995 124.999863 10177.879883 125.338959 1386.689941 142.122879 4937.540039 143.010422 29279.439453 144.08078 46181.269531 161.107498 3346.120117 168.520691 1712.430054 176.550827 1590.540039 199.072952 159568.9375 225.08989 2330.25 243.098846 4596.419922 247.144226 2885.540039 278.341553 1734.130005 299.161499 42716.070312 381.319244 2622.780029 399.251099 3565.080078 399.42926 28697.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016285570 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_213.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285570 SCANS=7306 50.608471 1349.810059 53.921261 1591.079956 77.039551 5163.930176 79.054962 7137.390137 91.055061 7531.049805 92.554337 2968.719971 93.070518 13809.459961 95.049797 7469.799805 103.047653 3532.75 103.054688 85127.679688 107.049667 24131.160156 120.081093 1802934.625 126.644234 1862.030029 131.049149 53582.410156 149.05986 45474.460938 166.086319 925443.8125 177.504578 1699.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285572 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_213.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285572 SCANS=7307 84.828682 1238.52002 90.436882 1446.329956 100.700287 1412.890015 113.81192 1414.719971 121.502487 1600.550049 130.364258 1389.26001 138.757202 1402.849976 146.849594 1425.030029 157.997757 1754.119995 160.075577 15323.709961 188.030365 2934.189941 188.068207 86768.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016285574 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-11(9-22)13(19)17-10(14(20)21)6-4-5-8-15/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=PSMVQJGKSKIFFF-HFCJNZDQSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285574 SCANS=7308 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285576 PEPMASS=521.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h11-12,26-28H,4-10,13-25H2,1-3H3,(H,32,34)(H,36,37)/b12-11-/t27-,28-/m0/s1 INCHIAUX=AWKSGSJKXHQELF-IUSZUPKHSA-N PUBMED=AP_213.mzML:scan:3112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285576 SCANS=7309 55.055222 4742.310059 62.742229 2330.320068 67.054962 9744.610352 69.070541 6372.129883 72.045174 132838.265625 72.284019 2246.129883 78.522049 2644.090088 79.054863 15607.620117 79.713417 2241.389893 81.070549 33663.070312 83.086082 8518.769531 91.05455 18811.029297 92.553932 6859.299805 93.070488 40312.148438 95.060753 5549.819824 95.08609 46365.609375 100.076241 7535.549805 103.443108 2498.689941 105.070297 47954.5 107.085953 74806.523438 109.10157 46395.460938 114.091682 125198.3125 117.070396 6239.990234 119.085777 61370.429688 121.101379 68990.890625 123.116997 15541.700195 128.107193 31259.320312 131.085587 17317.029297 133.091202 4323.089844 133.101242 68467.796875 133.111099 4928.27002 135.080048 3159.310059 135.116806 63076.039062 137.132355 2979.040039 142.122681 367280.40625 144.080734 9659.700195 145.101349 37599.871094 147.116791 79685.648438 149.096252 11158.169922 149.132477 55072.539062 154.122757 8111.399902 156.138245 58654.710938 157.101288 6713.399902 159.116791 56205.339844 161.132431 62181.300781 161.14502 4319.700195 163.111847 9309.469727 163.148056 25100.810547 168.138199 30413.949219 169.100647 4551.600098 170.153931 29910.810547 171.117157 4780.939941 173.132553 33949.679688 175.148056 42778.519531 177.127457 8376.429688 177.163986 9195.320312 180.138611 6199.169922 182.154022 41097.988281 183.117188 3811.52002 184.16954 27835.070312 185.132812 6814.47998 187.112747 3427.25 187.148102 25032.289062 189.127792 8372.830078 189.163803 25917.349609 191.14267 14030.080078 194.15416 23133.910156 196.169632 41608.558594 198.185959 11176.230469 199.148361 8918.299805 201.163696 55617.710938 201.834213 2596.080078 203.144958 5522.089844 203.179825 24563.619141 205.158752 3427.340088 206.154816 2680.120117 208.169495 26789.869141 210.185303 22006.869141 211.148026 3017.639893 212.202255 2443.159912 213.163773 8403.589844 215.179306 111535.34375 217.158218 9192.650391 217.194901 10265.790039 219.174301 3011.389893 220.16954 5394.870117 222.185211 27005.189453 224.200485 11871.450195 225.1633 5262.470215 227.17926 5871.180176 229.16069 3622.080078 229.194901 63082.789062 234.18483 15707.05957 236.200745 47730.519531 238.216934 9770.299805 241.19606 2680.959961 243.173767 7074.689941 243.210648 54797.621094 245.189636 2722.439941 248.20076 21330.060547 250.216461 40278.871094 252.2323 7529.100098 255.211151 9868.700195 257.191772 4746.609863 257.226227 16354.929688 262.216217 38744.300781 264.232239 23158.109375 274.216644 6909.009766 276.231934 24994.480469 278.248108 13428.040039 288.231995 42721.878906 290.247406 27658.689453 292.263672 14527.780273 302.248413 24537.220703 304.262787 20376.650391 306.281403 3522.699951 311.273438 3300.790039 311.639832 2673.830078 316.263702 22461.589844 335.273163 10188.179688 342.278809 5155.040039 353.284485 19831.349609 356.293213 4384.0 377.338776 6000.169922 398.341553 1623609.25 408.542053 2722.550049 416.352142 246353.609375 463.32901 4372.640137 476.373444 10857.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016285578 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_213.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285578 SCANS=7310 55.055111 5376.759766 83.049858 29594.580078 84.080757 1818.180054 86.097 18778.919922 95.060944 15751.679688 108.081291 1625.949951 112.087341 9035.179688 120.995758 16047.55957 122.027359 3883.090088 135.117188 1648.469971 144.080597 3080.830078 152.070709 4215.879883 156.048141 3431.899902 170.080841 2612.350098 170.154449 1712.839966 177.998047 1572.219971 202.053268 76705.820312 204.068283 9119.830078 238.097382 47942.160156 306.218414 3227.219971 323.18634 21225.839844 323.243805 43904.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016285580 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_213.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285580 SCANS=7311 57.744209 1140.339966 59.712479 1229.920044 74.060867 1491.689941 84.081444 4211.240234 84.701942 1477.780029 91.05481 41464.898438 95.049683 18248.880859 98.956444 1734.380005 103.054527 3358.149902 107.049431 2328.050049 109.065437 1651.699951 109.661484 1380.48999 112.112663 1613.910034 115.090286 1433.869995 116.133217 1505.900024 116.966431 10215.05957 118.065483 3679.969971 119.049408 93927.546875 121.064941 3344.679932 123.034866 2911.110107 123.044258 151225.546875 136.075729 423722.625 137.060303 3640.120117 137.988434 1786.709961 139.982056 4073.98999 141.99791 5108.540039 144.065323 3483.449951 144.08046 2167.139893 147.043991 67357.757812 153.997864 5215.069824 165.054626 329654.03125 169.991684 2248.909912 170.492523 1495.640015 172.008286 163277.703125 173.987549 2207.649902 181.992554 3247.5 182.081177 245415.34375 186.99556 4320.879883 200.003296 141241.46875 223.019089 3289.439941 227.050323 2633.810059 237.123245 11523.879883 255.045074 6287.310059 255.131058 4827.109863 END IONS BEGIN IONS TITLE=CCMSLIB00016285582 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_213.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285582 SCANS=7312 54.158081 1231.800049 54.904652 1113.02002 56.0504 22328.529297 61.01152 12397.509766 65.156792 1593.839966 70.065628 1307.900024 72.081619 1641.819946 73.200104 1308.930054 74.060623 1882.170044 84.045227 1667.349976 86.097076 2520.27002 87.02697 5872.540039 88.227409 1411.170044 102.05542 16012.80957 104.053322 100233.023438 109.653511 1451.280029 112.086601 1501.02002 112.112518 2545.199951 121.065147 1482.790039 133.031921 112757.460938 133.678101 1421.969971 138.102707 3081.219971 139.038742 1753.98999 150.058441 239007.515625 152.101288 2954.209961 158.045273 4035.939941 168.046722 1565.290039 168.058838 6859.27002 186.070053 4228.620117 192.033005 1642.219971 238.038239 2790.280029 256.049072 5805.359863 266.033295 3022.48999 293.348267 1653.780029 307.164062 2162.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016285584 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_213.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285584 SCANS=7313 66.523911 1415.48999 71.049927 1810.01001 74.02449 1763.619995 80.419121 1296.02002 83.885567 1550.589966 84.081779 1832.719971 84.960518 2027.069946 91.054626 4115.589844 95.060966 1752.790039 98.060226 3343.949951 99.044594 15840.709961 112.087463 3446.580078 119.049797 12266.709961 120.011833 1880.099976 120.995758 7695.810059 121.065063 1569.48999 122.027344 2642.669922 123.044296 14499.650391 124.075958 5959.100098 136.07576 52185.921875 147.043991 11274.769531 151.983337 5896.720215 154.031845 4792.200195 165.054565 45218.621094 168.064941 2875.659912 168.531525 1399.939941 182.081085 40851.839844 192.03331 4696.830078 194.048599 2340.860107 200.037857 11311.660156 201.044373 2561.550049 202.053299 2053.040039 210.044418 3624.070068 212.058624 4278.279785 215.689499 1409.349976 218.04834 13049.980469 238.038055 7946.580078 241.031418 6610.060059 256.049286 17228.779297 265.379791 1519.959961 266.033569 5318.870117 284.042542 1510.75 285.702179 1393.859985 290.665436 1581.930054 297.233612 1469.560059 309.090607 1519.780029 321.057098 4364.419922 339.238739 1706.0 END IONS BEGIN IONS TITLE=CCMSLIB00016285587 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)17-11(9-22)13(19)16-8-5-4-6-10(15)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=LNAJJYRNLWIHLH-HFCJNZDQSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285587 SCANS=7314 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285589 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_213.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285589 SCANS=7315 50.608471 1349.810059 53.921261 1591.079956 77.039551 5163.930176 79.054962 7137.390137 91.055061 7531.049805 92.554337 2968.719971 93.070518 13809.459961 95.049797 7469.799805 103.047653 3532.75 103.054688 85127.679688 107.049667 24131.160156 120.081093 1802934.625 126.644234 1862.030029 131.049149 53582.410156 149.05986 45474.460938 166.086319 925443.8125 177.504578 1699.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285591 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_213.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285591 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285591 SCANS=7316 84.828682 1238.52002 90.436882 1446.329956 100.700287 1412.890015 113.81192 1414.719971 121.502487 1600.550049 130.364258 1389.26001 138.757202 1402.849976 146.849594 1425.030029 157.997757 1754.119995 160.075577 15323.709961 188.030365 2934.189941 188.068207 86768.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016285593 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_213.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285593 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285593 SCANS=7317 55.055111 5376.759766 83.049858 29594.580078 84.080757 1818.180054 86.097 18778.919922 95.060944 15751.679688 108.081291 1625.949951 112.087341 9035.179688 120.995758 16047.55957 122.027359 3883.090088 135.117188 1648.469971 144.080597 3080.830078 152.070709 4215.879883 156.048141 3431.899902 170.080841 2612.350098 170.154449 1712.839966 177.998047 1572.219971 202.053268 76705.820312 204.068283 9119.830078 238.097382 47942.160156 306.218414 3227.219971 323.18634 21225.839844 323.243805 43904.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016285595 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-11(9-22)13(19)17-10(14(20)21)6-4-5-8-15/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=JWNFCSZWUPJWFR-QWRGUYRKSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285595 SCANS=7318 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285597 PEPMASS=521.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h12-13,26-27,29H,4-11,14-25H2,1-3H3,(H,32,34)(H,36,37)/b13-12-/t26-,27-,29-/m0/s1 INCHIAUX=LNGAHOREOWOWSE-GEONEBJISA-N PUBMED=AP_213.mzML:scan:3112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285597 SCANS=7319 55.055222 4742.310059 62.742229 2330.320068 67.054962 9744.610352 69.070541 6372.129883 72.045174 132838.265625 72.284019 2246.129883 78.522049 2644.090088 79.054863 15607.620117 79.713417 2241.389893 81.070549 33663.070312 83.086082 8518.769531 91.05455 18811.029297 92.553932 6859.299805 93.070488 40312.148438 95.060753 5549.819824 95.08609 46365.609375 100.076241 7535.549805 103.443108 2498.689941 105.070297 47954.5 107.085953 74806.523438 109.10157 46395.460938 114.091682 125198.3125 117.070396 6239.990234 119.085777 61370.429688 121.101379 68990.890625 123.116997 15541.700195 128.107193 31259.320312 131.085587 17317.029297 133.091202 4323.089844 133.101242 68467.796875 133.111099 4928.27002 135.080048 3159.310059 135.116806 63076.039062 137.132355 2979.040039 142.122681 367280.40625 144.080734 9659.700195 145.101349 37599.871094 147.116791 79685.648438 149.096252 11158.169922 149.132477 55072.539062 154.122757 8111.399902 156.138245 58654.710938 157.101288 6713.399902 159.116791 56205.339844 161.132431 62181.300781 161.14502 4319.700195 163.111847 9309.469727 163.148056 25100.810547 168.138199 30413.949219 169.100647 4551.600098 170.153931 29910.810547 171.117157 4780.939941 173.132553 33949.679688 175.148056 42778.519531 177.127457 8376.429688 177.163986 9195.320312 180.138611 6199.169922 182.154022 41097.988281 183.117188 3811.52002 184.16954 27835.070312 185.132812 6814.47998 187.112747 3427.25 187.148102 25032.289062 189.127792 8372.830078 189.163803 25917.349609 191.14267 14030.080078 194.15416 23133.910156 196.169632 41608.558594 198.185959 11176.230469 199.148361 8918.299805 201.163696 55617.710938 201.834213 2596.080078 203.144958 5522.089844 203.179825 24563.619141 205.158752 3427.340088 206.154816 2680.120117 208.169495 26789.869141 210.185303 22006.869141 211.148026 3017.639893 212.202255 2443.159912 213.163773 8403.589844 215.179306 111535.34375 217.158218 9192.650391 217.194901 10265.790039 219.174301 3011.389893 220.16954 5394.870117 222.185211 27005.189453 224.200485 11871.450195 225.1633 5262.470215 227.17926 5871.180176 229.16069 3622.080078 229.194901 63082.789062 234.18483 15707.05957 236.200745 47730.519531 238.216934 9770.299805 241.19606 2680.959961 243.173767 7074.689941 243.210648 54797.621094 245.189636 2722.439941 248.20076 21330.060547 250.216461 40278.871094 252.2323 7529.100098 255.211151 9868.700195 257.191772 4746.609863 257.226227 16354.929688 262.216217 38744.300781 264.232239 23158.109375 274.216644 6909.009766 276.231934 24994.480469 278.248108 13428.040039 288.231995 42721.878906 290.247406 27658.689453 292.263672 14527.780273 302.248413 24537.220703 304.262787 20376.650391 306.281403 3522.699951 311.273438 3300.790039 311.639832 2673.830078 316.263702 22461.589844 335.273163 10188.179688 342.278809 5155.040039 353.284485 19831.349609 356.293213 4384.0 377.338776 6000.169922 398.341553 1623609.25 408.542053 2722.550049 416.352142 246353.609375 463.32901 4372.640137 476.373444 10857.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016285599 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_213.mzML:scan:3074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285599 SCANS=7320 51.010361 1433.73999 55.05518 16745.419922 57.070801 55869.800781 57.872181 1283.140015 59.050072 2580.22998 65.716026 1386.800049 70.066177 1816.719971 76.397301 1460.77002 83.081627 2649.429932 83.086197 27972.699219 87.43969 1578.959961 88.112427 2099.840088 97.586609 1681.660034 98.984642 30212.859375 101.096588 56739.191406 113.07972 1845.660034 116.070877 5253.450195 116.995087 3266.899902 123.117012 1581.119995 124.999863 10177.879883 125.338959 1386.689941 142.122879 4937.540039 143.010422 29279.439453 144.08078 46181.269531 161.107498 3346.120117 168.520691 1712.430054 176.550827 1590.540039 199.072952 159568.9375 225.08989 2330.25 243.098846 4596.419922 247.144226 2885.540039 278.341553 1734.130005 299.161499 42716.070312 381.319244 2622.780029 399.251099 3565.080078 399.42926 28697.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016285601 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_213.mzML:scan:3074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285601 SCANS=7321 51.010361 1433.73999 55.05518 16745.419922 57.070801 55869.800781 57.872181 1283.140015 59.050072 2580.22998 65.716026 1386.800049 70.066177 1816.719971 76.397301 1460.77002 83.081627 2649.429932 83.086197 27972.699219 87.43969 1578.959961 88.112427 2099.840088 97.586609 1681.660034 98.984642 30212.859375 101.096588 56739.191406 113.07972 1845.660034 116.070877 5253.450195 116.995087 3266.899902 123.117012 1581.119995 124.999863 10177.879883 125.338959 1386.689941 142.122879 4937.540039 143.010422 29279.439453 144.08078 46181.269531 161.107498 3346.120117 168.520691 1712.430054 176.550827 1590.540039 199.072952 159568.9375 225.08989 2330.25 243.098846 4596.419922 247.144226 2885.540039 278.341553 1734.130005 299.161499 42716.070312 381.319244 2622.780029 399.251099 3565.080078 399.42926 28697.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016285603 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_213.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285603 SCANS=7322 51.851761 1217.540039 53.893131 1278.329956 55.955479 1125.469971 59.996689 1175.339966 64.041977 1160.449951 67.977333 1380.189941 68.944962 1199.939941 86.096909 6627.390137 91.054733 2171.330078 95.327461 1255.76001 97.229553 1365.76001 101.485023 1225.640015 112.112083 1527.449951 114.128258 2976.25 119.049538 7514.609863 120.01181 2304.850098 123.044319 9493.780273 132.102432 6432.310059 136.075714 31695.470703 144.01326 3972.139893 147.043823 3917.52002 158.827209 1362.390015 160.694748 1370.449951 165.054672 25811.279297 172.006866 3104.280029 182.081085 30360.539062 192.031967 2657.600098 240.232452 5418.450195 268.262543 3047.22998 281.947479 1484.27002 285.125 1786.349976 313.157074 1968.839966 313.321991 1822.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016285605 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_213.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285605 SCANS=7323 72.855888 1841.780029 77.976143 1493.689941 84.081299 7977.720215 85.807922 1587.97998 86.097061 8824.709961 91.054779 23056.949219 95.049744 10065.990234 100.388603 1570.609985 103.054779 2097.73999 107.049187 2469.399902 119.049431 58309.621094 121.065399 2762.850098 123.044273 90198.789062 130.086609 1841.660034 136.075729 300936.28125 147.044083 50277.429688 147.112381 3021.969971 158.026535 1928.469971 165.054642 268415.21875 172.075424 4546.299805 176.036423 2082.360107 182.081161 274399.40625 188.036179 2614.73999 189.101974 2497.620117 192.622147 1591.319946 192.992203 1658.219971 200.070251 3033.27002 204.031418 3761.02002 216.984039 1974.050049 232.025146 2113.389893 247.044281 4389.22998 289.120422 4684.189941 299.104156 3027.149902 317.115479 20181.740234 331.690308 2146.469971 346.175995 5071.549805 363.202179 6060.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016285608 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-10(6-4-5-8-15)13(19)17-11(9-22)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BINZDTFSCANATO-QWRGUYRKSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285608 SCANS=7324 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285610 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_213.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285610 SCANS=7325 72.855888 1841.780029 77.976143 1493.689941 84.081299 7977.720215 85.807922 1587.97998 86.097061 8824.709961 91.054779 23056.949219 95.049744 10065.990234 100.388603 1570.609985 103.054779 2097.73999 107.049187 2469.399902 119.049431 58309.621094 121.065399 2762.850098 123.044273 90198.789062 130.086609 1841.660034 136.075729 300936.28125 147.044083 50277.429688 147.112381 3021.969971 158.026535 1928.469971 165.054642 268415.21875 172.075424 4546.299805 176.036423 2082.360107 182.081161 274399.40625 188.036179 2614.73999 189.101974 2497.620117 192.622147 1591.319946 192.992203 1658.219971 200.070251 3033.27002 204.031418 3761.02002 216.984039 1974.050049 232.025146 2113.389893 247.044281 4389.22998 289.120422 4684.189941 299.104156 3027.149902 317.115479 20181.740234 331.690308 2146.469971 346.175995 5071.549805 363.202179 6060.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016285612 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_213.mzML:scan:3074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285612 SCANS=7326 51.010361 1433.73999 55.05518 16745.419922 57.070801 55869.800781 57.872181 1283.140015 59.050072 2580.22998 65.716026 1386.800049 70.066177 1816.719971 76.397301 1460.77002 83.081627 2649.429932 83.086197 27972.699219 87.43969 1578.959961 88.112427 2099.840088 97.586609 1681.660034 98.984642 30212.859375 101.096588 56739.191406 113.07972 1845.660034 116.070877 5253.450195 116.995087 3266.899902 123.117012 1581.119995 124.999863 10177.879883 125.338959 1386.689941 142.122879 4937.540039 143.010422 29279.439453 144.08078 46181.269531 161.107498 3346.120117 168.520691 1712.430054 176.550827 1590.540039 199.072952 159568.9375 225.08989 2330.25 243.098846 4596.419922 247.144226 2885.540039 278.341553 1734.130005 299.161499 42716.070312 381.319244 2622.780029 399.251099 3565.080078 399.42926 28697.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016285614 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_213.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285614 SCANS=7327 51.851761 1217.540039 53.893131 1278.329956 55.955479 1125.469971 59.996689 1175.339966 64.041977 1160.449951 67.977333 1380.189941 68.944962 1199.939941 86.096909 6627.390137 91.054733 2171.330078 95.327461 1255.76001 97.229553 1365.76001 101.485023 1225.640015 112.112083 1527.449951 114.128258 2976.25 119.049538 7514.609863 120.01181 2304.850098 123.044319 9493.780273 132.102432 6432.310059 136.075714 31695.470703 144.01326 3972.139893 147.043823 3917.52002 158.827209 1362.390015 160.694748 1370.449951 165.054672 25811.279297 172.006866 3104.280029 182.081085 30360.539062 192.031967 2657.600098 240.232452 5418.450195 268.262543 3047.22998 281.947479 1484.27002 285.125 1786.349976 313.157074 1968.839966 313.321991 1822.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016285616 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_213.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285616 SCANS=7328 54.223949 1258.060059 55.018829 1580.140015 87.044594 12941.150391 90.976959 2080.129883 94.065842 1597.310059 106.06546 2920.919922 115.039207 7403.080078 115.075363 7404.970215 120.044632 18879.589844 121.065033 3924.219971 124.283447 1276.859985 130.065247 40398.46875 133.049225 1899.030029 138.091782 1683.650024 143.070358 48989.839844 144.044357 1974.369995 144.080917 19512.570312 146.060699 1825.51001 148.075623 77020.90625 151.243042 1322.25 154.064835 1635.01001 158.059998 48329.429688 162.091278 68005.460938 172.064041 955.710022 172.075592 37260.308594 190.086212 75633.703125 200.070511 43788.609375 216.9505 1820.23999 218.081039 124680.65625 234.962006 3453.73999 236.127975 5401.5 236.163712 2115.810059 240.232758 2718.469971 246.113098 4983.919922 257.286072 1658.0 260.446198 1557.099976 264.122772 1705.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016285618 PEPMASS=521.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h12-13,26-27,29H,4-11,14-25H2,1-3H3,(H,32,34)(H,36,37)/b13-12-/t26-,27+,29-/m1/s1 INCHIAUX=LNGAHOREOWOWSE-AFTDJBDKSA-N PUBMED=AP_213.mzML:scan:3112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285618 SCANS=7329 55.055222 4742.310059 62.742229 2330.320068 67.054962 9744.610352 69.070541 6372.129883 72.045174 132838.265625 72.284019 2246.129883 78.522049 2644.090088 79.054863 15607.620117 79.713417 2241.389893 81.070549 33663.070312 83.086082 8518.769531 91.05455 18811.029297 92.553932 6859.299805 93.070488 40312.148438 95.060753 5549.819824 95.08609 46365.609375 100.076241 7535.549805 103.443108 2498.689941 105.070297 47954.5 107.085953 74806.523438 109.10157 46395.460938 114.091682 125198.3125 117.070396 6239.990234 119.085777 61370.429688 121.101379 68990.890625 123.116997 15541.700195 128.107193 31259.320312 131.085587 17317.029297 133.091202 4323.089844 133.101242 68467.796875 133.111099 4928.27002 135.080048 3159.310059 135.116806 63076.039062 137.132355 2979.040039 142.122681 367280.40625 144.080734 9659.700195 145.101349 37599.871094 147.116791 79685.648438 149.096252 11158.169922 149.132477 55072.539062 154.122757 8111.399902 156.138245 58654.710938 157.101288 6713.399902 159.116791 56205.339844 161.132431 62181.300781 161.14502 4319.700195 163.111847 9309.469727 163.148056 25100.810547 168.138199 30413.949219 169.100647 4551.600098 170.153931 29910.810547 171.117157 4780.939941 173.132553 33949.679688 175.148056 42778.519531 177.127457 8376.429688 177.163986 9195.320312 180.138611 6199.169922 182.154022 41097.988281 183.117188 3811.52002 184.16954 27835.070312 185.132812 6814.47998 187.112747 3427.25 187.148102 25032.289062 189.127792 8372.830078 189.163803 25917.349609 191.14267 14030.080078 194.15416 23133.910156 196.169632 41608.558594 198.185959 11176.230469 199.148361 8918.299805 201.163696 55617.710938 201.834213 2596.080078 203.144958 5522.089844 203.179825 24563.619141 205.158752 3427.340088 206.154816 2680.120117 208.169495 26789.869141 210.185303 22006.869141 211.148026 3017.639893 212.202255 2443.159912 213.163773 8403.589844 215.179306 111535.34375 217.158218 9192.650391 217.194901 10265.790039 219.174301 3011.389893 220.16954 5394.870117 222.185211 27005.189453 224.200485 11871.450195 225.1633 5262.470215 227.17926 5871.180176 229.16069 3622.080078 229.194901 63082.789062 234.18483 15707.05957 236.200745 47730.519531 238.216934 9770.299805 241.19606 2680.959961 243.173767 7074.689941 243.210648 54797.621094 245.189636 2722.439941 248.20076 21330.060547 250.216461 40278.871094 252.2323 7529.100098 255.211151 9868.700195 257.191772 4746.609863 257.226227 16354.929688 262.216217 38744.300781 264.232239 23158.109375 274.216644 6909.009766 276.231934 24994.480469 278.248108 13428.040039 288.231995 42721.878906 290.247406 27658.689453 292.263672 14527.780273 302.248413 24537.220703 304.262787 20376.650391 306.281403 3522.699951 311.273438 3300.790039 311.639832 2673.830078 316.263702 22461.589844 335.273163 10188.179688 342.278809 5155.040039 353.284485 19831.349609 356.293213 4384.0 377.338776 6000.169922 398.341553 1623609.25 408.542053 2722.550049 416.352142 246353.609375 463.32901 4372.640137 476.373444 10857.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016285620 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_213.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285620 SCANS=7330 72.855888 1841.780029 77.976143 1493.689941 84.081299 7977.720215 85.807922 1587.97998 86.097061 8824.709961 91.054779 23056.949219 95.049744 10065.990234 100.388603 1570.609985 103.054779 2097.73999 107.049187 2469.399902 119.049431 58309.621094 121.065399 2762.850098 123.044273 90198.789062 130.086609 1841.660034 136.075729 300936.28125 147.044083 50277.429688 147.112381 3021.969971 158.026535 1928.469971 165.054642 268415.21875 172.075424 4546.299805 176.036423 2082.360107 182.081161 274399.40625 188.036179 2614.73999 189.101974 2497.620117 192.622147 1591.319946 192.992203 1658.219971 200.070251 3033.27002 204.031418 3761.02002 216.984039 1974.050049 232.025146 2113.389893 247.044281 4389.22998 289.120422 4684.189941 299.104156 3027.149902 317.115479 20181.740234 331.690308 2146.469971 346.175995 5071.549805 363.202179 6060.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016285622 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-8-5-4-6-10(15)13(19)17-11(9-22)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SMUMSFMBIDYADX-QWRGUYRKSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285622 SCANS=7331 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285624 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_213.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285624 SCANS=7332 50.608471 1349.810059 53.921261 1591.079956 77.039551 5163.930176 79.054962 7137.390137 91.055061 7531.049805 92.554337 2968.719971 93.070518 13809.459961 95.049797 7469.799805 103.047653 3532.75 103.054688 85127.679688 107.049667 24131.160156 120.081093 1802934.625 126.644234 1862.030029 131.049149 53582.410156 149.05986 45474.460938 166.086319 925443.8125 177.504578 1699.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285626 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_213.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285626 SCANS=7333 84.828682 1238.52002 90.436882 1446.329956 100.700287 1412.890015 113.81192 1414.719971 121.502487 1600.550049 130.364258 1389.26001 138.757202 1402.849976 146.849594 1425.030029 157.997757 1754.119995 160.075577 15323.709961 188.030365 2934.189941 188.068207 86768.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016285629 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_213.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285629 SCANS=7334 54.223949 1258.060059 55.018829 1580.140015 87.044594 12941.150391 90.976959 2080.129883 94.065842 1597.310059 106.06546 2920.919922 115.039207 7403.080078 115.075363 7404.970215 120.044632 18879.589844 121.065033 3924.219971 124.283447 1276.859985 130.065247 40398.46875 133.049225 1899.030029 138.091782 1683.650024 143.070358 48989.839844 144.044357 1974.369995 144.080917 19512.570312 146.060699 1825.51001 148.075623 77020.90625 151.243042 1322.25 154.064835 1635.01001 158.059998 48329.429688 162.091278 68005.460938 172.064041 955.710022 172.075592 37260.308594 190.086212 75633.703125 200.070511 43788.609375 216.9505 1820.23999 218.081039 124680.65625 234.962006 3453.73999 236.127975 5401.5 236.163712 2115.810059 240.232758 2718.469971 246.113098 4983.919922 257.286072 1658.0 260.446198 1557.099976 264.122772 1705.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016285631 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_213.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285631 SCANS=7335 55.055111 5376.759766 83.049858 29594.580078 84.080757 1818.180054 86.097 18778.919922 95.060944 15751.679688 108.081291 1625.949951 112.087341 9035.179688 120.995758 16047.55957 122.027359 3883.090088 135.117188 1648.469971 144.080597 3080.830078 152.070709 4215.879883 156.048141 3431.899902 170.080841 2612.350098 170.154449 1712.839966 177.998047 1572.219971 202.053268 76705.820312 204.068283 9119.830078 238.097382 47942.160156 306.218414 3227.219971 323.18634 21225.839844 323.243805 43904.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016285633 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_213.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285633 SCANS=7336 72.855888 1841.780029 77.976143 1493.689941 84.081299 7977.720215 85.807922 1587.97998 86.097061 8824.709961 91.054779 23056.949219 95.049744 10065.990234 100.388603 1570.609985 103.054779 2097.73999 107.049187 2469.399902 119.049431 58309.621094 121.065399 2762.850098 123.044273 90198.789062 130.086609 1841.660034 136.075729 300936.28125 147.044083 50277.429688 147.112381 3021.969971 158.026535 1928.469971 165.054642 268415.21875 172.075424 4546.299805 176.036423 2082.360107 182.081161 274399.40625 188.036179 2614.73999 189.101974 2497.620117 192.622147 1591.319946 192.992203 1658.219971 200.070251 3033.27002 204.031418 3761.02002 216.984039 1974.050049 232.025146 2113.389893 247.044281 4389.22998 289.120422 4684.189941 299.104156 3027.149902 317.115479 20181.740234 331.690308 2146.469971 346.175995 5071.549805 363.202179 6060.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016285635 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_213.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285635 SCANS=7337 57.707531 1136.310059 58.422161 1141.380005 68.827492 1205.810059 70.967323 1270.910034 86.09726 8013.959961 87.88871 1152.329956 92.839409 1195.619995 112.113113 1324.51001 132.102097 13892.519531 142.938583 2014.920044 154.451263 1175.0 169.094986 1242.709961 179.75499 1197.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016285637 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_213.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285637 SCANS=7338 66.523911 1415.48999 71.049927 1810.01001 74.02449 1763.619995 80.419121 1296.02002 83.885567 1550.589966 84.081779 1832.719971 84.960518 2027.069946 91.054626 4115.589844 95.060966 1752.790039 98.060226 3343.949951 99.044594 15840.709961 112.087463 3446.580078 119.049797 12266.709961 120.011833 1880.099976 120.995758 7695.810059 121.065063 1569.48999 122.027344 2642.669922 123.044296 14499.650391 124.075958 5959.100098 136.07576 52185.921875 147.043991 11274.769531 151.983337 5896.720215 154.031845 4792.200195 165.054565 45218.621094 168.064941 2875.659912 168.531525 1399.939941 182.081085 40851.839844 192.03331 4696.830078 194.048599 2340.860107 200.037857 11311.660156 201.044373 2561.550049 202.053299 2053.040039 210.044418 3624.070068 212.058624 4278.279785 215.689499 1409.349976 218.04834 13049.980469 238.038055 7946.580078 241.031418 6610.060059 256.049286 17228.779297 265.379791 1519.959961 266.033569 5318.870117 284.042542 1510.75 285.702179 1393.859985 290.665436 1581.930054 297.233612 1469.560059 309.090607 1519.780029 321.057098 4364.419922 339.238739 1706.0 END IONS BEGIN IONS TITLE=CCMSLIB00016285639 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_213.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285639 SCANS=7339 57.707531 1136.310059 58.422161 1141.380005 68.827492 1205.810059 70.967323 1270.910034 86.09726 8013.959961 87.88871 1152.329956 92.839409 1195.619995 112.113113 1324.51001 132.102097 13892.519531 142.938583 2014.920044 154.451263 1175.0 169.094986 1242.709961 179.75499 1197.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016285641 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)17-11(8-22)13(19)16-7-5-4-6-10(15)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=DEGDTIXBPGARQF-HJUGMNLHSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285641 SCANS=7340 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285643 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_213.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285643 SCANS=7341 72.855888 1841.780029 77.976143 1493.689941 84.081299 7977.720215 85.807922 1587.97998 86.097061 8824.709961 91.054779 23056.949219 95.049744 10065.990234 100.388603 1570.609985 103.054779 2097.73999 107.049187 2469.399902 119.049431 58309.621094 121.065399 2762.850098 123.044273 90198.789062 130.086609 1841.660034 136.075729 300936.28125 147.044083 50277.429688 147.112381 3021.969971 158.026535 1928.469971 165.054642 268415.21875 172.075424 4546.299805 176.036423 2082.360107 182.081161 274399.40625 188.036179 2614.73999 189.101974 2497.620117 192.622147 1591.319946 192.992203 1658.219971 200.070251 3033.27002 204.031418 3761.02002 216.984039 1974.050049 232.025146 2113.389893 247.044281 4389.22998 289.120422 4684.189941 299.104156 3027.149902 317.115479 20181.740234 331.690308 2146.469971 346.175995 5071.549805 363.202179 6060.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016285645 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_213.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285645 SCANS=7342 66.523911 1415.48999 71.049927 1810.01001 74.02449 1763.619995 80.419121 1296.02002 83.885567 1550.589966 84.081779 1832.719971 84.960518 2027.069946 91.054626 4115.589844 95.060966 1752.790039 98.060226 3343.949951 99.044594 15840.709961 112.087463 3446.580078 119.049797 12266.709961 120.011833 1880.099976 120.995758 7695.810059 121.065063 1569.48999 122.027344 2642.669922 123.044296 14499.650391 124.075958 5959.100098 136.07576 52185.921875 147.043991 11274.769531 151.983337 5896.720215 154.031845 4792.200195 165.054565 45218.621094 168.064941 2875.659912 168.531525 1399.939941 182.081085 40851.839844 192.03331 4696.830078 194.048599 2340.860107 200.037857 11311.660156 201.044373 2561.550049 202.053299 2053.040039 210.044418 3624.070068 212.058624 4278.279785 215.689499 1409.349976 218.04834 13049.980469 238.038055 7946.580078 241.031418 6610.060059 256.049286 17228.779297 265.379791 1519.959961 266.033569 5318.870117 284.042542 1510.75 285.702179 1393.859985 290.665436 1581.930054 297.233612 1469.560059 309.090607 1519.780029 321.057098 4364.419922 339.238739 1706.0 END IONS BEGIN IONS TITLE=CCMSLIB00016285648 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)17-11(9-22)13(19)16-8-5-4-6-10(15)14(20)21/h2,10-11,22H,1,3-9,15H2,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SSGSFJDQBHXOFZ-QWRGUYRKSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285648 SCANS=7343 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285650 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_213.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285650 SCANS=7344 54.223949 1258.060059 55.018829 1580.140015 87.044594 12941.150391 90.976959 2080.129883 94.065842 1597.310059 106.06546 2920.919922 115.039207 7403.080078 115.075363 7404.970215 120.044632 18879.589844 121.065033 3924.219971 124.283447 1276.859985 130.065247 40398.46875 133.049225 1899.030029 138.091782 1683.650024 143.070358 48989.839844 144.044357 1974.369995 144.080917 19512.570312 146.060699 1825.51001 148.075623 77020.90625 151.243042 1322.25 154.064835 1635.01001 158.059998 48329.429688 162.091278 68005.460938 172.064041 955.710022 172.075592 37260.308594 190.086212 75633.703125 200.070511 43788.609375 216.9505 1820.23999 218.081039 124680.65625 234.962006 3453.73999 236.127975 5401.5 236.163712 2115.810059 240.232758 2718.469971 246.113098 4983.919922 257.286072 1658.0 260.446198 1557.099976 264.122772 1705.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016285652 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_213.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285652 SCANS=7345 57.707531 1136.310059 58.422161 1141.380005 68.827492 1205.810059 70.967323 1270.910034 86.09726 8013.959961 87.88871 1152.329956 92.839409 1195.619995 112.113113 1324.51001 132.102097 13892.519531 142.938583 2014.920044 154.451263 1175.0 169.094986 1242.709961 179.75499 1197.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016285654 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_213.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285654 SCANS=7346 50.608471 1349.810059 53.921261 1591.079956 77.039551 5163.930176 79.054962 7137.390137 91.055061 7531.049805 92.554337 2968.719971 93.070518 13809.459961 95.049797 7469.799805 103.047653 3532.75 103.054688 85127.679688 107.049667 24131.160156 120.081093 1802934.625 126.644234 1862.030029 131.049149 53582.410156 149.05986 45474.460938 166.086319 925443.8125 177.504578 1699.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285656 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_213.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285656 SCANS=7347 84.828682 1238.52002 90.436882 1446.329956 100.700287 1412.890015 113.81192 1414.719971 121.502487 1600.550049 130.364258 1389.26001 138.757202 1402.849976 146.849594 1425.030029 157.997757 1754.119995 160.075577 15323.709961 188.030365 2934.189941 188.068207 86768.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016285658 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_213.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285658 SCANS=7348 50.515511 1374.26001 54.715542 1062.319946 70.065941 138515.03125 74.024429 4176.859863 86.097023 3751.560059 90.05545 4819.02002 91.059334 1454.459961 98.589951 1361.449951 111.415909 1168.709961 112.065948 1275.199951 112.112694 1426.02002 116.070953 608401.3125 122.026993 8595.839844 128.581512 1467.699951 144.943436 1457.560059 151.983704 6358.910156 174.115387 1400.400024 204.017944 2626.610107 215.627792 1613.699951 232.026886 1570.640015 236.232178 1526.25 END IONS BEGIN IONS TITLE=CCMSLIB00016285660 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-10(6-4-5-8-15)13(19)17-11(9-22)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=HTXHJGYFGKGZRY-HFCJNZDQSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285660 SCANS=7349 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285662 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_213.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285662 SCANS=7350 51.851761 1217.540039 53.893131 1278.329956 55.955479 1125.469971 59.996689 1175.339966 64.041977 1160.449951 67.977333 1380.189941 68.944962 1199.939941 86.096909 6627.390137 91.054733 2171.330078 95.327461 1255.76001 97.229553 1365.76001 101.485023 1225.640015 112.112083 1527.449951 114.128258 2976.25 119.049538 7514.609863 120.01181 2304.850098 123.044319 9493.780273 132.102432 6432.310059 136.075714 31695.470703 144.01326 3972.139893 147.043823 3917.52002 158.827209 1362.390015 160.694748 1370.449951 165.054672 25811.279297 172.006866 3104.280029 182.081085 30360.539062 192.031967 2657.600098 240.232452 5418.450195 268.262543 3047.22998 281.947479 1484.27002 285.125 1786.349976 313.157074 1968.839966 313.321991 1822.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016285665 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_213.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285665 SCANS=7351 54.158081 1231.800049 54.904652 1113.02002 56.0504 22328.529297 61.01152 12397.509766 65.156792 1593.839966 70.065628 1307.900024 72.081619 1641.819946 73.200104 1308.930054 74.060623 1882.170044 84.045227 1667.349976 86.097076 2520.27002 87.02697 5872.540039 88.227409 1411.170044 102.05542 16012.80957 104.053322 100233.023438 109.653511 1451.280029 112.086601 1501.02002 112.112518 2545.199951 121.065147 1482.790039 133.031921 112757.460938 133.678101 1421.969971 138.102707 3081.219971 139.038742 1753.98999 150.058441 239007.515625 152.101288 2954.209961 158.045273 4035.939941 168.046722 1565.290039 168.058838 6859.27002 186.070053 4228.620117 192.033005 1642.219971 238.038239 2790.280029 256.049072 5805.359863 266.033295 3022.48999 293.348267 1653.780029 307.164062 2162.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016285667 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_213.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285667 SCANS=7352 54.158081 1231.800049 54.904652 1113.02002 56.0504 22328.529297 61.01152 12397.509766 65.156792 1593.839966 70.065628 1307.900024 72.081619 1641.819946 73.200104 1308.930054 74.060623 1882.170044 84.045227 1667.349976 86.097076 2520.27002 87.02697 5872.540039 88.227409 1411.170044 102.05542 16012.80957 104.053322 100233.023438 109.653511 1451.280029 112.086601 1501.02002 112.112518 2545.199951 121.065147 1482.790039 133.031921 112757.460938 133.678101 1421.969971 138.102707 3081.219971 139.038742 1753.98999 150.058441 239007.515625 152.101288 2954.209961 158.045273 4035.939941 168.046722 1565.290039 168.058838 6859.27002 186.070053 4228.620117 192.033005 1642.219971 238.038239 2790.280029 256.049072 5805.359863 266.033295 3022.48999 293.348267 1653.780029 307.164062 2162.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016285669 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_213.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285669 SCANS=7353 54.158081 1231.800049 54.904652 1113.02002 56.0504 22328.529297 61.01152 12397.509766 65.156792 1593.839966 70.065628 1307.900024 72.081619 1641.819946 73.200104 1308.930054 74.060623 1882.170044 84.045227 1667.349976 86.097076 2520.27002 87.02697 5872.540039 88.227409 1411.170044 102.05542 16012.80957 104.053322 100233.023438 109.653511 1451.280029 112.086601 1501.02002 112.112518 2545.199951 121.065147 1482.790039 133.031921 112757.460938 133.678101 1421.969971 138.102707 3081.219971 139.038742 1753.98999 150.058441 239007.515625 152.101288 2954.209961 158.045273 4035.939941 168.046722 1565.290039 168.058838 6859.27002 186.070053 4228.620117 192.033005 1642.219971 238.038239 2790.280029 256.049072 5805.359863 266.033295 3022.48999 293.348267 1653.780029 307.164062 2162.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016285671 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_213.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285671 SCANS=7354 57.707531 1136.310059 58.422161 1141.380005 68.827492 1205.810059 70.967323 1270.910034 86.09726 8013.959961 87.88871 1152.329956 92.839409 1195.619995 112.113113 1324.51001 132.102097 13892.519531 142.938583 2014.920044 154.451263 1175.0 169.094986 1242.709961 179.75499 1197.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016285673 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_213.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285673 SCANS=7355 51.851761 1217.540039 53.893131 1278.329956 55.955479 1125.469971 59.996689 1175.339966 64.041977 1160.449951 67.977333 1380.189941 68.944962 1199.939941 86.096909 6627.390137 91.054733 2171.330078 95.327461 1255.76001 97.229553 1365.76001 101.485023 1225.640015 112.112083 1527.449951 114.128258 2976.25 119.049538 7514.609863 120.01181 2304.850098 123.044319 9493.780273 132.102432 6432.310059 136.075714 31695.470703 144.01326 3972.139893 147.043823 3917.52002 158.827209 1362.390015 160.694748 1370.449951 165.054672 25811.279297 172.006866 3104.280029 182.081085 30360.539062 192.031967 2657.600098 240.232452 5418.450195 268.262543 3047.22998 281.947479 1484.27002 285.125 1786.349976 313.157074 1968.839966 313.321991 1822.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016285675 PEPMASS=521.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h12-13,26-27,29H,4-11,14-25H2,1-3H3,(H,32,35)(H,36,37)/b13-12-/t26-,27-,29-/m0/s1 INCHIAUX=UONGOBZVTWXFBQ-GEONEBJISA-N PUBMED=AP_213.mzML:scan:3112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285675 SCANS=7356 55.055222 4742.310059 62.742229 2330.320068 67.054962 9744.610352 69.070541 6372.129883 72.045174 132838.265625 72.284019 2246.129883 78.522049 2644.090088 79.054863 15607.620117 79.713417 2241.389893 81.070549 33663.070312 83.086082 8518.769531 91.05455 18811.029297 92.553932 6859.299805 93.070488 40312.148438 95.060753 5549.819824 95.08609 46365.609375 100.076241 7535.549805 103.443108 2498.689941 105.070297 47954.5 107.085953 74806.523438 109.10157 46395.460938 114.091682 125198.3125 117.070396 6239.990234 119.085777 61370.429688 121.101379 68990.890625 123.116997 15541.700195 128.107193 31259.320312 131.085587 17317.029297 133.091202 4323.089844 133.101242 68467.796875 133.111099 4928.27002 135.080048 3159.310059 135.116806 63076.039062 137.132355 2979.040039 142.122681 367280.40625 144.080734 9659.700195 145.101349 37599.871094 147.116791 79685.648438 149.096252 11158.169922 149.132477 55072.539062 154.122757 8111.399902 156.138245 58654.710938 157.101288 6713.399902 159.116791 56205.339844 161.132431 62181.300781 161.14502 4319.700195 163.111847 9309.469727 163.148056 25100.810547 168.138199 30413.949219 169.100647 4551.600098 170.153931 29910.810547 171.117157 4780.939941 173.132553 33949.679688 175.148056 42778.519531 177.127457 8376.429688 177.163986 9195.320312 180.138611 6199.169922 182.154022 41097.988281 183.117188 3811.52002 184.16954 27835.070312 185.132812 6814.47998 187.112747 3427.25 187.148102 25032.289062 189.127792 8372.830078 189.163803 25917.349609 191.14267 14030.080078 194.15416 23133.910156 196.169632 41608.558594 198.185959 11176.230469 199.148361 8918.299805 201.163696 55617.710938 201.834213 2596.080078 203.144958 5522.089844 203.179825 24563.619141 205.158752 3427.340088 206.154816 2680.120117 208.169495 26789.869141 210.185303 22006.869141 211.148026 3017.639893 212.202255 2443.159912 213.163773 8403.589844 215.179306 111535.34375 217.158218 9192.650391 217.194901 10265.790039 219.174301 3011.389893 220.16954 5394.870117 222.185211 27005.189453 224.200485 11871.450195 225.1633 5262.470215 227.17926 5871.180176 229.16069 3622.080078 229.194901 63082.789062 234.18483 15707.05957 236.200745 47730.519531 238.216934 9770.299805 241.19606 2680.959961 243.173767 7074.689941 243.210648 54797.621094 245.189636 2722.439941 248.20076 21330.060547 250.216461 40278.871094 252.2323 7529.100098 255.211151 9868.700195 257.191772 4746.609863 257.226227 16354.929688 262.216217 38744.300781 264.232239 23158.109375 274.216644 6909.009766 276.231934 24994.480469 278.248108 13428.040039 288.231995 42721.878906 290.247406 27658.689453 292.263672 14527.780273 302.248413 24537.220703 304.262787 20376.650391 306.281403 3522.699951 311.273438 3300.790039 311.639832 2673.830078 316.263702 22461.589844 335.273163 10188.179688 342.278809 5155.040039 353.284485 19831.349609 356.293213 4384.0 377.338776 6000.169922 398.341553 1623609.25 408.542053 2722.550049 416.352142 246353.609375 463.32901 4372.640137 476.373444 10857.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016285677 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_L-lysine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)17-11(8-22)13(19)16-10(14(20)21)6-4-5-7-15/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=IKVJXINJKOHERQ-HJUGMNLHSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285677 SCANS=7357 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285680 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_213.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285680 SCANS=7358 54.158081 1231.800049 54.904652 1113.02002 56.0504 22328.529297 61.01152 12397.509766 65.156792 1593.839966 70.065628 1307.900024 72.081619 1641.819946 73.200104 1308.930054 74.060623 1882.170044 84.045227 1667.349976 86.097076 2520.27002 87.02697 5872.540039 88.227409 1411.170044 102.05542 16012.80957 104.053322 100233.023438 109.653511 1451.280029 112.086601 1501.02002 112.112518 2545.199951 121.065147 1482.790039 133.031921 112757.460938 133.678101 1421.969971 138.102707 3081.219971 139.038742 1753.98999 150.058441 239007.515625 152.101288 2954.209961 158.045273 4035.939941 168.046722 1565.290039 168.058838 6859.27002 186.070053 4228.620117 192.033005 1642.219971 238.038239 2790.280029 256.049072 5805.359863 266.033295 3022.48999 293.348267 1653.780029 307.164062 2162.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016285682 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_213.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285682 SCANS=7359 51.851761 1217.540039 53.893131 1278.329956 55.955479 1125.469971 59.996689 1175.339966 64.041977 1160.449951 67.977333 1380.189941 68.944962 1199.939941 86.096909 6627.390137 91.054733 2171.330078 95.327461 1255.76001 97.229553 1365.76001 101.485023 1225.640015 112.112083 1527.449951 114.128258 2976.25 119.049538 7514.609863 120.01181 2304.850098 123.044319 9493.780273 132.102432 6432.310059 136.075714 31695.470703 144.01326 3972.139893 147.043823 3917.52002 158.827209 1362.390015 160.694748 1370.449951 165.054672 25811.279297 172.006866 3104.280029 182.081085 30360.539062 192.031967 2657.600098 240.232452 5418.450195 268.262543 3047.22998 281.947479 1484.27002 285.125 1786.349976 313.157074 1968.839966 313.321991 1822.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016285684 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_213.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285684 SCANS=7360 55.055111 5376.759766 83.049858 29594.580078 84.080757 1818.180054 86.097 18778.919922 95.060944 15751.679688 108.081291 1625.949951 112.087341 9035.179688 120.995758 16047.55957 122.027359 3883.090088 135.117188 1648.469971 144.080597 3080.830078 152.070709 4215.879883 156.048141 3431.899902 170.080841 2612.350098 170.154449 1712.839966 177.998047 1572.219971 202.053268 76705.820312 204.068283 9119.830078 238.097382 47942.160156 306.218414 3227.219971 323.18634 21225.839844 323.243805 43904.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016285686 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_213.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285686 SCANS=7361 54.158081 1231.800049 54.904652 1113.02002 56.0504 22328.529297 61.01152 12397.509766 65.156792 1593.839966 70.065628 1307.900024 72.081619 1641.819946 73.200104 1308.930054 74.060623 1882.170044 84.045227 1667.349976 86.097076 2520.27002 87.02697 5872.540039 88.227409 1411.170044 102.05542 16012.80957 104.053322 100233.023438 109.653511 1451.280029 112.086601 1501.02002 112.112518 2545.199951 121.065147 1482.790039 133.031921 112757.460938 133.678101 1421.969971 138.102707 3081.219971 139.038742 1753.98999 150.058441 239007.515625 152.101288 2954.209961 158.045273 4035.939941 168.046722 1565.290039 168.058838 6859.27002 186.070053 4228.620117 192.033005 1642.219971 238.038239 2790.280029 256.049072 5805.359863 266.033295 3022.48999 293.348267 1653.780029 307.164062 2162.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016285688 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_213.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285688 SCANS=7362 50.608471 1349.810059 53.921261 1591.079956 77.039551 5163.930176 79.054962 7137.390137 91.055061 7531.049805 92.554337 2968.719971 93.070518 13809.459961 95.049797 7469.799805 103.047653 3532.75 103.054688 85127.679688 107.049667 24131.160156 120.081093 1802934.625 126.644234 1862.030029 131.049149 53582.410156 149.05986 45474.460938 166.086319 925443.8125 177.504578 1699.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285690 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_213.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285690 SCANS=7363 84.828682 1238.52002 90.436882 1446.329956 100.700287 1412.890015 113.81192 1414.719971 121.502487 1600.550049 130.364258 1389.26001 138.757202 1402.849976 146.849594 1425.030029 157.997757 1754.119995 160.075577 15323.709961 188.030365 2934.189941 188.068207 86768.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016285692 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_213.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285692 SCANS=7364 51.851761 1217.540039 53.893131 1278.329956 55.955479 1125.469971 59.996689 1175.339966 64.041977 1160.449951 67.977333 1380.189941 68.944962 1199.939941 86.096909 6627.390137 91.054733 2171.330078 95.327461 1255.76001 97.229553 1365.76001 101.485023 1225.640015 112.112083 1527.449951 114.128258 2976.25 119.049538 7514.609863 120.01181 2304.850098 123.044319 9493.780273 132.102432 6432.310059 136.075714 31695.470703 144.01326 3972.139893 147.043823 3917.52002 158.827209 1362.390015 160.694748 1370.449951 165.054672 25811.279297 172.006866 3104.280029 182.081085 30360.539062 192.031967 2657.600098 240.232452 5418.450195 268.262543 3047.22998 281.947479 1484.27002 285.125 1786.349976 313.157074 1968.839966 313.321991 1822.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016285695 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)16-7-5-4-6-10(15)13(19)17-11(8-22)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=IGRRNBSIDXGNHR-HJUGMNLHSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285695 SCANS=7365 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285696 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_213.mzML:scan:3074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285696 SCANS=7366 51.010361 1433.73999 55.05518 16745.419922 57.070801 55869.800781 57.872181 1283.140015 59.050072 2580.22998 65.716026 1386.800049 70.066177 1816.719971 76.397301 1460.77002 83.081627 2649.429932 83.086197 27972.699219 87.43969 1578.959961 88.112427 2099.840088 97.586609 1681.660034 98.984642 30212.859375 101.096588 56739.191406 113.07972 1845.660034 116.070877 5253.450195 116.995087 3266.899902 123.117012 1581.119995 124.999863 10177.879883 125.338959 1386.689941 142.122879 4937.540039 143.010422 29279.439453 144.08078 46181.269531 161.107498 3346.120117 168.520691 1712.430054 176.550827 1590.540039 199.072952 159568.9375 225.08989 2330.25 243.098846 4596.419922 247.144226 2885.540039 278.341553 1734.130005 299.161499 42716.070312 381.319244 2622.780029 399.251099 3565.080078 399.42926 28697.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016285698 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_213.mzML:scan:3074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285698 SCANS=7367 51.010361 1433.73999 55.05518 16745.419922 57.070801 55869.800781 57.872181 1283.140015 59.050072 2580.22998 65.716026 1386.800049 70.066177 1816.719971 76.397301 1460.77002 83.081627 2649.429932 83.086197 27972.699219 87.43969 1578.959961 88.112427 2099.840088 97.586609 1681.660034 98.984642 30212.859375 101.096588 56739.191406 113.07972 1845.660034 116.070877 5253.450195 116.995087 3266.899902 123.117012 1581.119995 124.999863 10177.879883 125.338959 1386.689941 142.122879 4937.540039 143.010422 29279.439453 144.08078 46181.269531 161.107498 3346.120117 168.520691 1712.430054 176.550827 1590.540039 199.072952 159568.9375 225.08989 2330.25 243.098846 4596.419922 247.144226 2885.540039 278.341553 1734.130005 299.161499 42716.070312 381.319244 2622.780029 399.251099 3565.080078 399.42926 28697.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016285700 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_213.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285700 SCANS=7368 50.608471 1349.810059 53.921261 1591.079956 77.039551 5163.930176 79.054962 7137.390137 91.055061 7531.049805 92.554337 2968.719971 93.070518 13809.459961 95.049797 7469.799805 103.047653 3532.75 103.054688 85127.679688 107.049667 24131.160156 120.081093 1802934.625 126.644234 1862.030029 131.049149 53582.410156 149.05986 45474.460938 166.086319 925443.8125 177.504578 1699.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285703 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_213.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285703 SCANS=7369 84.828682 1238.52002 90.436882 1446.329956 100.700287 1412.890015 113.81192 1414.719971 121.502487 1600.550049 130.364258 1389.26001 138.757202 1402.849976 146.849594 1425.030029 157.997757 1754.119995 160.075577 15323.709961 188.030365 2934.189941 188.068207 86768.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016285705 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-3-9(2)12(18)16-10(6-4-5-7-15)13(19)17-11(8-22)14(20)21/h3,10-11,22H,4-8,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b9-3+/t10-,11-/m0/s1 INCHIAUX=WUENITPRODFERQ-HJUGMNLHSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285705 SCANS=7370 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285707 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_213.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285707 SCANS=7371 57.707531 1136.310059 58.422161 1141.380005 68.827492 1205.810059 70.967323 1270.910034 86.09726 8013.959961 87.88871 1152.329956 92.839409 1195.619995 112.113113 1324.51001 132.102097 13892.519531 142.938583 2014.920044 154.451263 1175.0 169.094986 1242.709961 179.75499 1197.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016285709 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_213.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285709 SCANS=7372 54.223949 1258.060059 55.018829 1580.140015 87.044594 12941.150391 90.976959 2080.129883 94.065842 1597.310059 106.06546 2920.919922 115.039207 7403.080078 115.075363 7404.970215 120.044632 18879.589844 121.065033 3924.219971 124.283447 1276.859985 130.065247 40398.46875 133.049225 1899.030029 138.091782 1683.650024 143.070358 48989.839844 144.044357 1974.369995 144.080917 19512.570312 146.060699 1825.51001 148.075623 77020.90625 151.243042 1322.25 154.064835 1635.01001 158.059998 48329.429688 162.091278 68005.460938 172.064041 955.710022 172.075592 37260.308594 190.086212 75633.703125 200.070511 43788.609375 216.9505 1820.23999 218.081039 124680.65625 234.962006 3453.73999 236.127975 5401.5 236.163712 2115.810059 240.232758 2718.469971 246.113098 4983.919922 257.286072 1658.0 260.446198 1557.099976 264.122772 1705.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016285711 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_213.mzML:scan:3074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285711 SCANS=7373 51.010361 1433.73999 55.05518 16745.419922 57.070801 55869.800781 57.872181 1283.140015 59.050072 2580.22998 65.716026 1386.800049 70.066177 1816.719971 76.397301 1460.77002 83.081627 2649.429932 83.086197 27972.699219 87.43969 1578.959961 88.112427 2099.840088 97.586609 1681.660034 98.984642 30212.859375 101.096588 56739.191406 113.07972 1845.660034 116.070877 5253.450195 116.995087 3266.899902 123.117012 1581.119995 124.999863 10177.879883 125.338959 1386.689941 142.122879 4937.540039 143.010422 29279.439453 144.08078 46181.269531 161.107498 3346.120117 168.520691 1712.430054 176.550827 1590.540039 199.072952 159568.9375 225.08989 2330.25 243.098846 4596.419922 247.144226 2885.540039 278.341553 1734.130005 299.161499 42716.070312 381.319244 2622.780029 399.251099 3565.080078 399.42926 28697.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016285713 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_213.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285713 SCANS=7374 51.851761 1217.540039 53.893131 1278.329956 55.955479 1125.469971 59.996689 1175.339966 64.041977 1160.449951 67.977333 1380.189941 68.944962 1199.939941 86.096909 6627.390137 91.054733 2171.330078 95.327461 1255.76001 97.229553 1365.76001 101.485023 1225.640015 112.112083 1527.449951 114.128258 2976.25 119.049538 7514.609863 120.01181 2304.850098 123.044319 9493.780273 132.102432 6432.310059 136.075714 31695.470703 144.01326 3972.139893 147.043823 3917.52002 158.827209 1362.390015 160.694748 1370.449951 165.054672 25811.279297 172.006866 3104.280029 182.081085 30360.539062 192.031967 2657.600098 240.232452 5418.450195 268.262543 3047.22998 281.947479 1484.27002 285.125 1786.349976 313.157074 1968.839966 313.321991 1822.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016285715 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_213.mzML:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285715 SCANS=7375 58.32103 2024.209961 58.604858 2071.219971 63.721272 1753.829956 71.049919 8766.919922 89.03894 18158.039062 92.049873 5861.189941 92.554604 2851.060059 95.049889 3699.01001 95.061012 13609.540039 96.064758 4105.029785 98.060593 18767.210938 99.044571 78696.65625 105.233177 2329.669922 107.67952 2333.290039 112.087387 7533.419922 116.049767 23895.779297 116.070976 44667.238281 118.065331 25197.220703 132.044556 6316.359863 134.060013 14805.19043 138.388962 2290.800049 138.427277 2101.350098 141.377274 2281.169922 144.044434 331558.875 149.04715 8862.839844 151.097656 2942.27002 162.054855 56694.351562 188.034195 1448835.125 206.044769 5405.390137 216.065475 1020492.5 234.075958 244892.859375 349.244812 9287.129883 349.303741 16223.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016285718 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_213.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285718 SCANS=7376 57.744209 1140.339966 59.712479 1229.920044 74.060867 1491.689941 84.081444 4211.240234 84.701942 1477.780029 91.05481 41464.898438 95.049683 18248.880859 98.956444 1734.380005 103.054527 3358.149902 107.049431 2328.050049 109.065437 1651.699951 109.661484 1380.48999 112.112663 1613.910034 115.090286 1433.869995 116.133217 1505.900024 116.966431 10215.05957 118.065483 3679.969971 119.049408 93927.546875 121.064941 3344.679932 123.034866 2911.110107 123.044258 151225.546875 136.075729 423722.625 137.060303 3640.120117 137.988434 1786.709961 139.982056 4073.98999 141.99791 5108.540039 144.065323 3483.449951 144.08046 2167.139893 147.043991 67357.757812 153.997864 5215.069824 165.054626 329654.03125 169.991684 2248.909912 170.492523 1495.640015 172.008286 163277.703125 173.987549 2207.649902 181.992554 3247.5 182.081177 245415.34375 186.99556 4320.879883 200.003296 141241.46875 223.019089 3289.439941 227.050323 2633.810059 237.123245 11523.879883 255.045074 6287.310059 255.131058 4827.109863 END IONS BEGIN IONS TITLE=CCMSLIB00016285720 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_213.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285720 SCANS=7377 72.855888 1841.780029 77.976143 1493.689941 84.081299 7977.720215 85.807922 1587.97998 86.097061 8824.709961 91.054779 23056.949219 95.049744 10065.990234 100.388603 1570.609985 103.054779 2097.73999 107.049187 2469.399902 119.049431 58309.621094 121.065399 2762.850098 123.044273 90198.789062 130.086609 1841.660034 136.075729 300936.28125 147.044083 50277.429688 147.112381 3021.969971 158.026535 1928.469971 165.054642 268415.21875 172.075424 4546.299805 176.036423 2082.360107 182.081161 274399.40625 188.036179 2614.73999 189.101974 2497.620117 192.622147 1591.319946 192.992203 1658.219971 200.070251 3033.27002 204.031418 3761.02002 216.984039 1974.050049 232.025146 2113.389893 247.044281 4389.22998 289.120422 4684.189941 299.104156 3027.149902 317.115479 20181.740234 331.690308 2146.469971 346.175995 5071.549805 363.202179 6060.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016285722 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_213.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285722 SCANS=7378 54.223949 1258.060059 55.018829 1580.140015 87.044594 12941.150391 90.976959 2080.129883 94.065842 1597.310059 106.06546 2920.919922 115.039207 7403.080078 115.075363 7404.970215 120.044632 18879.589844 121.065033 3924.219971 124.283447 1276.859985 130.065247 40398.46875 133.049225 1899.030029 138.091782 1683.650024 143.070358 48989.839844 144.044357 1974.369995 144.080917 19512.570312 146.060699 1825.51001 148.075623 77020.90625 151.243042 1322.25 154.064835 1635.01001 158.059998 48329.429688 162.091278 68005.460938 172.064041 955.710022 172.075592 37260.308594 190.086212 75633.703125 200.070511 43788.609375 216.9505 1820.23999 218.081039 124680.65625 234.962006 3453.73999 236.127975 5401.5 236.163712 2115.810059 240.232758 2718.469971 246.113098 4983.919922 257.286072 1658.0 260.446198 1557.099976 264.122772 1705.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016285724 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-lysine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H25N3O4S/c1-2-3-7-12(18)16-8-5-4-6-10(15)13(19)17-11(9-22)14(20)21/h3,7,10-11,22H,2,4-6,8-9,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-3+/t10-,11-/m0/s1 INCHIAUX=DEJYANIDOCQXRC-HFCJNZDQSA-N PUBMED=AP_213.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285724 SCANS=7379 52.415821 1251.23999 55.05505 2957.199951 65.62075 1335.969971 80.732971 1326.880005 81.92469 1348.119995 84.192093 1511.23999 85.98983 1322.680054 88.783684 1578.27002 92.547478 1362.0 101.060188 3813.590088 230.681335 1498.449951 232.111969 57042.511719 242.611984 1460.900024 301.711182 1364.469971 332.164246 68216.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016285726 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_213.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285726 SCANS=7380 54.158081 1231.800049 54.904652 1113.02002 56.0504 22328.529297 61.01152 12397.509766 65.156792 1593.839966 70.065628 1307.900024 72.081619 1641.819946 73.200104 1308.930054 74.060623 1882.170044 84.045227 1667.349976 86.097076 2520.27002 87.02697 5872.540039 88.227409 1411.170044 102.05542 16012.80957 104.053322 100233.023438 109.653511 1451.280029 112.086601 1501.02002 112.112518 2545.199951 121.065147 1482.790039 133.031921 112757.460938 133.678101 1421.969971 138.102707 3081.219971 139.038742 1753.98999 150.058441 239007.515625 152.101288 2954.209961 158.045273 4035.939941 168.046722 1565.290039 168.058838 6859.27002 186.070053 4228.620117 192.033005 1642.219971 238.038239 2790.280029 256.049072 5805.359863 266.033295 3022.48999 293.348267 1653.780029 307.164062 2162.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016285728 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_213.mzML:scan:212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285728 SCANS=7381 57.707531 1136.310059 58.422161 1141.380005 68.827492 1205.810059 70.967323 1270.910034 86.09726 8013.959961 87.88871 1152.329956 92.839409 1195.619995 112.113113 1324.51001 132.102097 13892.519531 142.938583 2014.920044 154.451263 1175.0 169.094986 1242.709961 179.75499 1197.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016285730 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285730 SCANS=7382 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285732 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285732 SCANS=7383 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285734 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_222.mzML:scan:3567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285734 SCANS=7384 53.770081 1700.630005 56.22023 2025.530029 58.51302 1864.369995 60.86813 1882.52002 62.76421 2044.199951 72.045013 3693.73999 74.097038 8193.889648 75.316116 2128.889893 75.925507 2147.02002 86.924377 2141.419922 88.112762 3933.679932 92.554207 7979.709961 100.076332 12333.120117 135.896515 2278.22998 142.122543 4280.169922 156.138779 3662.310059 170.153763 4688.680176 202.610428 2378.449951 266.935272 2341.959961 275.414093 2106.919922 336.325745 102608.25 350.339417 11456.860352 620.719482 2529.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016285736 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_222.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285736 SCANS=7385 50.521351 1097.430054 50.861111 1049.890015 52.35096 1106.030029 58.473141 1170.680054 65.856506 1149.699951 70.062363 2230.02002 70.065948 31427.519531 72.14473 1154.550049 86.096786 1757.699951 90.055634 3761.129883 92.5541 1542.310059 109.808372 1377.680054 113.155121 1374.469971 116.070992 135264.140625 151.983704 1571.310059 153.580566 1360.540039 168.851212 1176.680054 184.210312 1476.140015 186.092224 2016.859985 186.204498 1240.459961 199.751328 1264.089966 232.027679 3295.419922 247.250748 1317.849976 252.675369 1501.719971 273.16394 1568.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016285738 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285738 SCANS=7386 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285740 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285740 SCANS=7387 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285742 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_222.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285742 SCANS=7388 64.748909 1260.810059 69.070633 2129.149902 76.053513 1207.73999 84.044998 3338.01001 84.960289 3345.929932 86.097076 115301.6875 105.613449 1284.069946 107.356033 1603.329956 118.514107 1259.290039 120.839157 1183.300049 124.830597 1226.819946 132.102036 127894.601562 136.948318 1603.859985 140.033951 6446.189941 143.175369 1189.170044 151.626678 1200.810059 158.044983 8120.609863 161.458527 1620.290039 178.075226 1290.98999 206.069489 2481.26001 234.064987 6256.040039 267.569214 1472.589966 292.404724 1469.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016285745 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H56N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)32-26(22-23-29(35)36)30(37)33-27(31(38)39)24-25(2)3/h11-12,25-27H,4-10,13-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/p-1/b12-11-/t26-,27-/m0/s1 INCHIAUX=DFBXZRSGGINLEA-UAGPDWHCSA-M PUBMED=AP_222.mzML:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285745 SCANS=7389 55.05492 15386.759766 59.931881 8419.80957 67.054932 14489.379883 73.065353 21409.619141 78.75264 10334.629883 78.886589 10079.929688 80.289177 9390.620117 81.070374 36237.300781 86.01432 10764.799805 87.882408 9650.330078 88.112617 90624.257812 91.054832 30001.369141 93.070267 27015.960938 95.08606 62569.820312 103.214218 10864.669922 105.070061 53121.011719 107.085968 92600.867188 109.101418 29968.179688 115.075661 82392.882812 117.070107 27709.220703 119.085678 82958.460938 121.101463 35866.621094 123.081177 25309.480469 123.117332 19421.330078 131.085449 88963.40625 132.101852 46714.679688 133.100998 90210.179688 135.080353 10610.959961 135.11734 33777.121094 143.085403 38040.300781 145.101028 94607.523438 147.116684 100519.59375 149.132584 13297.040039 155.106644 22084.439453 157.101364 89235.90625 159.116608 138912.328125 161.132492 75341.960938 167.106384 14182.139648 169.101379 33482.710938 171.116898 50453.449219 173.132523 44997.890625 175.1483 25648.410156 183.117126 51662.839844 185.096756 16901.820312 185.132401 73017.328125 187.147797 47867.859375 189.162811 14329.330078 195.117401 14590.230469 197.132431 24522.179688 199.148193 94692.671875 201.163986 37330.21875 207.135925 12330.450195 209.132599 119574.242188 209.151917 15858.75 211.148438 65203.640625 213.163437 168108.421875 215.179291 30287.130859 221.153717 19765.070312 223.148056 24491.519531 225.163528 20767.919922 227.142929 110762.367188 227.178024 74642.703125 229.158173 31142.359375 237.163376 27886.519531 239.179642 45250.558594 241.15741 19450.460938 241.194901 48755.378906 243.173111 13443.299805 254.202942 18799.470703 259.169312 51999.441406 261.185211 40422.378906 273.185333 27439.880859 275.200775 41611.070312 277.193542 15609.679688 287.200256 22438.720703 295.206726 12197.799805 295.240692 26803.599609 319.241913 137276.625 337.252197 223504.65625 361.993317 12078.169922 369.278534 1708468.5 387.288208 121572.117188 441.296143 25225.550781 551.821289 14533.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016285747 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-aspartic acid (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)32-28(24(3)5-2)29(36)31-25(30(37)38)23-27(34)35/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/b13-12-/t24-,25+,28-/m1/s1 INCHIAUX=PNJKJRMKEVQTBS-DKUCOZBUSA-N PUBMED=AP_222.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285747 SCANS=7390 50.37603 1407.47998 57.05788 1578.930054 61.44659 1664.47998 63.60009 1754.530029 86.097008 10052.799805 92.547897 3589.649902 132.102142 15138.780273 144.044418 2774.919922 157.101791 2651.370117 159.117569 2115.350098 161.132065 1937.300049 167.454926 2306.669922 188.03418 9311.709961 209.132217 6922.959961 211.147461 2831.379883 213.163467 4237.160156 214.144058 3112.550049 216.065567 7706.459961 227.14418 2526.050049 276.301086 2166.209961 315.278595 1881.650024 319.241943 11066.94043 337.251587 16660.589844 422.338287 2194.149902 454.16507 2279.389893 468.347076 39650.320312 486.356049 7854.279785 504.36792 3470.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285749 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285749 SCANS=7391 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016285751 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_222.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285751 SCANS=7392 50.521351 1097.430054 50.861111 1049.890015 52.35096 1106.030029 58.473141 1170.680054 65.856506 1149.699951 70.062363 2230.02002 70.065948 31427.519531 72.14473 1154.550049 86.096786 1757.699951 90.055634 3761.129883 92.5541 1542.310059 109.808372 1377.680054 113.155121 1374.469971 116.070992 135264.140625 151.983704 1571.310059 153.580566 1360.540039 168.851212 1176.680054 184.210312 1476.140015 186.092224 2016.859985 186.204498 1240.459961 199.751328 1264.089966 232.027679 3295.419922 247.250748 1317.849976 252.675369 1501.719971 273.16394 1568.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016285753 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285753 SCANS=7393 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285755 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285755 SCANS=7394 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285757 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_222.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285757 SCANS=7395 53.215359 1173.77002 63.753639 1298.790039 63.939201 1333.609985 76.002029 1450.579956 87.641747 1538.890015 95.060669 1727.939941 98.3992 1367.689941 99.044456 6987.700195 112.087486 2156.149902 116.050484 2094.530029 116.070908 3390.75 118.065407 2147.23999 121.065163 2543.629883 134.05983 2318.830078 144.034058 2574.73999 144.04451 26178.310547 155.773956 1546.869995 162.055206 3580.679932 188.034164 141033.0 192.842682 1435.890015 216.06546 97330.132812 234.075851 20739.380859 258.113251 2113.179932 296.228882 1886.25 349.238434 3800.800049 349.307556 4691.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016285759 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=ZLFGPDUQVVLHRX-WCABBAIRSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285759 SCANS=7396 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285761 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)32-26(23-24-28(35)36)30(37)33-29(31(38)39)25(3)5-2/h12-13,25-26,29H,4-11,14-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/p-1/b13-12-/t25-,26-,29-/m0/s1 INCHIAUX=NXBGPMZFSLSRTC-ALEOJHDASA-M PUBMED=AP_222.mzML:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285761 SCANS=7397 55.05492 15386.759766 59.931881 8419.80957 67.054932 14489.379883 73.065353 21409.619141 78.75264 10334.629883 78.886589 10079.929688 80.289177 9390.620117 81.070374 36237.300781 86.01432 10764.799805 87.882408 9650.330078 88.112617 90624.257812 91.054832 30001.369141 93.070267 27015.960938 95.08606 62569.820312 103.214218 10864.669922 105.070061 53121.011719 107.085968 92600.867188 109.101418 29968.179688 115.075661 82392.882812 117.070107 27709.220703 119.085678 82958.460938 121.101463 35866.621094 123.081177 25309.480469 123.117332 19421.330078 131.085449 88963.40625 132.101852 46714.679688 133.100998 90210.179688 135.080353 10610.959961 135.11734 33777.121094 143.085403 38040.300781 145.101028 94607.523438 147.116684 100519.59375 149.132584 13297.040039 155.106644 22084.439453 157.101364 89235.90625 159.116608 138912.328125 161.132492 75341.960938 167.106384 14182.139648 169.101379 33482.710938 171.116898 50453.449219 173.132523 44997.890625 175.1483 25648.410156 183.117126 51662.839844 185.096756 16901.820312 185.132401 73017.328125 187.147797 47867.859375 189.162811 14329.330078 195.117401 14590.230469 197.132431 24522.179688 199.148193 94692.671875 201.163986 37330.21875 207.135925 12330.450195 209.132599 119574.242188 209.151917 15858.75 211.148438 65203.640625 213.163437 168108.421875 215.179291 30287.130859 221.153717 19765.070312 223.148056 24491.519531 225.163528 20767.919922 227.142929 110762.367188 227.178024 74642.703125 229.158173 31142.359375 237.163376 27886.519531 239.179642 45250.558594 241.15741 19450.460938 241.194901 48755.378906 243.173111 13443.299805 254.202942 18799.470703 259.169312 51999.441406 261.185211 40422.378906 273.185333 27439.880859 275.200775 41611.070312 277.193542 15609.679688 287.200256 22438.720703 295.206726 12197.799805 295.240692 26803.599609 319.241913 137276.625 337.252197 223504.65625 361.993317 12078.169922 369.278534 1708468.5 387.288208 121572.117188 441.296143 25225.550781 551.821289 14533.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016285763 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_222.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285763 SCANS=7398 55.055141 4269.430176 57.070759 9751.469727 57.197521 1283.380005 61.676392 1442.97998 68.64666 1618.699951 69.273567 1349.969971 70.066063 3652.790039 70.872177 1469.670044 75.532707 1350.47998 83.086227 3579.669922 85.308517 1655.420044 86.097038 2155.98999 92.127937 1602.170044 97.101562 1504.579956 98.984749 3257.810059 101.096474 9419.019531 116.070992 12474.589844 120.08094 1967.23999 125.00042 2094.040039 143.010483 4137.200195 144.080902 27687.310547 161.10762 2211.399902 199.072815 30126.269531 214.216904 2268.139893 273.454712 1804.02002 296.294189 3578.73999 299.161835 7157.169922 328.350922 1860.709961 381.319519 5128.600098 399.234741 6177.390137 399.380798 2532.22998 399.429108 39925.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016285765 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_222.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285765 SCANS=7399 55.055141 4269.430176 57.070759 9751.469727 57.197521 1283.380005 61.676392 1442.97998 68.64666 1618.699951 69.273567 1349.969971 70.066063 3652.790039 70.872177 1469.670044 75.532707 1350.47998 83.086227 3579.669922 85.308517 1655.420044 86.097038 2155.98999 92.127937 1602.170044 97.101562 1504.579956 98.984749 3257.810059 101.096474 9419.019531 116.070992 12474.589844 120.08094 1967.23999 125.00042 2094.040039 143.010483 4137.200195 144.080902 27687.310547 161.10762 2211.399902 199.072815 30126.269531 214.216904 2268.139893 273.454712 1804.02002 296.294189 3578.73999 299.161835 7157.169922 328.350922 1860.709961 381.319519 5128.600098 399.234741 6177.390137 399.380798 2532.22998 399.429108 39925.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016285768 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_222.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285768 SCANS=7400 60.02705 1375.219971 76.989059 1766.76001 77.039307 3065.01001 79.05513 3034.850098 79.059799 1694.52002 91.055061 7878.5 93.070396 9514.209961 95.049698 4810.990234 103.047684 3070.899902 103.05468 74357.023438 107.049553 23958.470703 120.081078 1729303.875 121.064957 1635.859985 131.04921 53546.441406 148.075607 1885.339966 149.059769 51139.738281 165.9617 1815.329956 166.086288 1021429.5625 180.53714 1880.369995 288.076599 1983.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016285770 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_222.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285770 SCANS=7401 56.482632 1358.420044 59.080811 1337.339966 118.281502 1518.75 163.811111 1518.560059 188.068207 56175.628906 257.597382 1603.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016285772 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_222.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285772 SCANS=7402 50.521351 1097.430054 50.861111 1049.890015 52.35096 1106.030029 58.473141 1170.680054 65.856506 1149.699951 70.062363 2230.02002 70.065948 31427.519531 72.14473 1154.550049 86.096786 1757.699951 90.055634 3761.129883 92.5541 1542.310059 109.808372 1377.680054 113.155121 1374.469971 116.070992 135264.140625 151.983704 1571.310059 153.580566 1360.540039 168.851212 1176.680054 184.210312 1476.140015 186.092224 2016.859985 186.204498 1240.459961 199.751328 1264.089966 232.027679 3295.419922 247.250748 1317.849976 252.675369 1501.719971 273.16394 1568.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016285774 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285774 SCANS=7403 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285776 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285776 SCANS=7404 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285778 PEPMASS=341.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=VJQPZZBQMWGXBM-STQMWFEESA-N PUBMED=AP_222.mzML:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285778 SCANS=7405 53.43726 1124.619995 54.586121 1083.300049 55.096169 1149.109985 60.604038 1217.859985 61.011509 10903.299805 76.99762 1384.75 87.067139 1438.079956 90.977081 4206.169922 116.071404 1537.530029 121.065117 30173.169922 128.070709 20400.910156 132.474319 1462.75 138.091614 7182.140137 146.080719 1826.189941 152.920227 1731.359985 173.092194 6144.029785 176.07402 34294.761719 203.329132 1508.27002 204.959427 1714.680054 252.594345 1451.829956 293.150024 6624.540039 297.20108 1623.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016285780 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285780 SCANS=7406 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285782 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285782 SCANS=7407 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285785 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285785 SCANS=7408 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285787 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285787 SCANS=7409 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285788 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_222.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285788 SCANS=7410 56.04784 1499.030029 56.0504 25822.619141 61.01157 14695.209961 61.9669 1363.420044 62.606312 1254.880005 65.411423 1142.439941 68.709099 1182.689941 72.081177 1521.300049 74.024391 3210.870117 74.060783 1627.23999 74.810791 1306.540039 75.848717 1184.579956 87.026718 6922.720215 97.260643 1347.97998 102.055428 21675.949219 104.053307 118376.039062 104.777229 1537.310059 105.037361 1811.77002 133.031891 131826.59375 138.103149 1973.550049 140.033524 2120.5 150.058411 254270.765625 152.101395 2683.48999 158.044846 2237.72998 168.059189 2498.0 170.497314 1558.97998 176.163818 1605.150024 180.197342 1753.369995 298.100983 1436.890015 307.088165 1878.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016285791 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285791 SCANS=7411 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285793 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-isoleucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(29(35)36)23-27(34)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-1/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=NTRYJBXHJVFDQK-ZXFPNEFBSA-M PUBMED=AP_222.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285793 SCANS=7412 50.37603 1407.47998 57.05788 1578.930054 61.44659 1664.47998 63.60009 1754.530029 86.097008 10052.799805 92.547897 3589.649902 132.102142 15138.780273 144.044418 2774.919922 157.101791 2651.370117 159.117569 2115.350098 161.132065 1937.300049 167.454926 2306.669922 188.03418 9311.709961 209.132217 6922.959961 211.147461 2831.379883 213.163467 4237.160156 214.144058 3112.550049 216.065567 7706.459961 227.14418 2526.050049 276.301086 2166.209961 315.278595 1881.650024 319.241943 11066.94043 337.251587 16660.589844 422.338287 2194.149902 454.16507 2279.389893 468.347076 39650.320312 486.356049 7854.279785 504.36792 3470.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285795 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_222.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285795 SCANS=7413 50.45491 1167.640015 60.64838 1239.780029 69.402184 1389.530029 71.050247 1348.119995 83.260117 1367.48999 84.604301 1406.650024 86.096977 2667.280029 91.05481 3218.0 99.044456 3543.26001 104.92363 1535.819946 112.087128 5956.689941 119.049507 7102.919922 120.995399 2370.870117 123.044357 14887.330078 136.065628 3336.179932 136.075684 40883.589844 147.043884 7743.680176 151.983139 1525.23999 158.044556 2475.129883 160.33194 1448.189941 165.054733 36749.949219 182.08107 31580.689453 187.027573 1795.199951 192.034515 1635.589966 200.037964 2839.399902 210.04364 1560.949951 212.058929 2372.149902 218.04866 4383.5 231.996017 1447.73999 241.030838 2827.879883 256.049255 4160.97998 266.033173 2760.959961 328.754974 1583.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016285797 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_222.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285797 SCANS=7414 57.01627 1089.119995 61.543411 1054.890015 74.006607 14943.370117 74.024437 1507.77002 86.097107 15135.259766 91.054916 8142.100098 92.016876 6995.430176 92.547157 1729.25 95.049767 3951.439941 100.88546 1406.959961 104.097153 1368.180054 105.978493 1617.52002 112.112411 2028.02002 117.99588 1909.869995 119.049423 15074.040039 120.011711 24992.759766 122.02742 3848.830078 123.044243 21488.849609 131.993744 2357.5 132.102188 12873.549805 136.00618 2809.110107 136.075775 76098.140625 144.013565 8659.179688 144.997604 3348.629883 147.043991 10819.070312 148.042587 10527.599609 151.984146 2653.030029 159.952438 2641.389893 164.001282 20477.460938 164.037506 2401.679932 165.054672 65605.828125 177.963409 3483.889893 177.998779 12452.790039 182.081146 66338.523438 192.032562 49901.851562 194.048309 13540.200195 205.994339 4190.580078 212.07692 1938.72998 214.091782 2839.149902 224.001999 2187.850098 240.232147 3039.709961 267.011597 2627.969971 267.047607 6304.629883 268.263794 3864.870117 274.187073 1601.569946 313.052612 3824.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285799 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_222.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285799 SCANS=7415 60.02705 1375.219971 76.989059 1766.76001 77.039307 3065.01001 79.05513 3034.850098 79.059799 1694.52002 91.055061 7878.5 93.070396 9514.209961 95.049698 4810.990234 103.047684 3070.899902 103.05468 74357.023438 107.049553 23958.470703 120.081078 1729303.875 121.064957 1635.859985 131.04921 53546.441406 148.075607 1885.339966 149.059769 51139.738281 165.9617 1815.329956 166.086288 1021429.5625 180.53714 1880.369995 288.076599 1983.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016285801 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_222.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285801 SCANS=7416 56.482632 1358.420044 59.080811 1337.339966 118.281502 1518.75 163.811111 1518.560059 188.068207 56175.628906 257.597382 1603.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016285803 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-leucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(23-28(34)35)29(36)32-26(30(37)38)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/p-1/b12-11-/t25-,26-/m0/s1 INCHIAUX=QXIPFTKKWSHYIH-MRMKNCAQSA-M PUBMED=AP_222.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285803 SCANS=7417 50.37603 1407.47998 57.05788 1578.930054 61.44659 1664.47998 63.60009 1754.530029 86.097008 10052.799805 92.547897 3589.649902 132.102142 15138.780273 144.044418 2774.919922 157.101791 2651.370117 159.117569 2115.350098 161.132065 1937.300049 167.454926 2306.669922 188.03418 9311.709961 209.132217 6922.959961 211.147461 2831.379883 213.163467 4237.160156 214.144058 3112.550049 216.065567 7706.459961 227.14418 2526.050049 276.301086 2166.209961 315.278595 1881.650024 319.241943 11066.94043 337.251587 16660.589844 422.338287 2194.149902 454.16507 2279.389893 468.347076 39650.320312 486.356049 7854.279785 504.36792 3470.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285805 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285805 SCANS=7418 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285808 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285808 SCANS=7419 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285810 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285810 SCANS=7420 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285812 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285812 SCANS=7421 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285814 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285814 SCANS=7422 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285816 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=ZLFGPDUQVVLHRX-QXEWZRGKSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285816 SCANS=7423 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285818 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)21-16(14-15-9-6-4-7-10-15)19(24)22-13-8-11-17(22)20(25)26/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=AWAAJCHRQJIVRD-IRXDYDNUSA-N PUBMED=AP_222.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285818 SCANS=7424 79.483231 1435.829956 90.977371 18846.960938 91.054916 2464.459961 92.554367 3364.659912 93.070587 8931.139648 103.054657 16246.929688 105.07045 4007.929932 116.692863 2014.030029 119.073433 15888.740234 120.08107 186789.375 121.065048 138770.65625 125.106743 1850.339966 128.049271 1887.73999 131.085358 8998.730469 138.080872 2185.300049 138.09137 41970.761719 144.044266 1886.72998 146.060165 25824.589844 148.112183 67589.34375 158.964111 1714.420044 164.070602 9358.5 188.034195 3852.550049 192.101944 252729.484375 220.934326 18411.679688 256.392609 1810.369995 288.919983 2947.379883 311.139343 5142.529785 357.187408 2440.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016285820 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285820 SCANS=7425 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285823 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285823 SCANS=7426 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285825 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_222.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285825 SCANS=7427 55.055141 4269.430176 57.070759 9751.469727 57.197521 1283.380005 61.676392 1442.97998 68.64666 1618.699951 69.273567 1349.969971 70.066063 3652.790039 70.872177 1469.670044 75.532707 1350.47998 83.086227 3579.669922 85.308517 1655.420044 86.097038 2155.98999 92.127937 1602.170044 97.101562 1504.579956 98.984749 3257.810059 101.096474 9419.019531 116.070992 12474.589844 120.08094 1967.23999 125.00042 2094.040039 143.010483 4137.200195 144.080902 27687.310547 161.10762 2211.399902 199.072815 30126.269531 214.216904 2268.139893 273.454712 1804.02002 296.294189 3578.73999 299.161835 7157.169922 328.350922 1860.709961 381.319519 5128.600098 399.234741 6177.390137 399.380798 2532.22998 399.429108 39925.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016285827 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=HAJPXGRMBKMAOZ-IPILIZDMSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285827 SCANS=7428 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285829 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_222.mzML:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285829 SCANS=7429 51.722561 1055.219971 60.974129 1410.369995 61.772911 1097.280029 66.72802 1149.859985 71.086304 6784.850098 81.070831 2006.369995 91.054619 1811.76001 92.546593 1423.589966 93.070183 1515.869995 99.080902 2670.280029 106.796768 1480.719971 107.085876 1827.27002 117.06971 1708.97998 121.06498 39701.359375 144.08078 140375.109375 145.066406 1592.719971 147.116699 3296.530029 161.107117 7619.029785 164.070526 47493.808594 165.126785 1424.550049 165.768921 1348.72998 167.086227 1538.660034 195.165039 1792.98999 199.143173 2025.949951 262.143738 53967.851562 269.394135 1448.689941 283.316925 1543.02002 301.753174 1712.140015 305.940582 1533.219971 308.202759 1779.069946 325.152893 3314.719971 325.225616 7077.810059 325.326355 5108.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016285831 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285831 SCANS=7430 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285833 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285833 SCANS=7431 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285835 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285835 SCANS=7432 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285837 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285837 SCANS=7433 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285840 PEPMASS=626.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C36H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(40)38-31(24-25-34(41)42)35(43)39-32(36(44)45)26-28-27-37-30-22-20-19-21-29(28)30/h9-10,19-22,27,31-32,37H,2-8,11-18,23-26H2,1H3,(H,38,40)(H,39,43)(H,41,42)(H,44,45)/p-1/b10-9-/t31-,32-/m0/s1 INCHIAUX=OJOGYZHLQYYYRJ-YWUGPAMUSA-M PUBMED=AP_222.mzML:scan:3105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285840 SCANS=7434 52.94873 1588.800049 53.53973 1625.75 57.393909 1737.040039 61.252178 1751.819946 81.070457 2403.649902 94.903511 1843.849976 95.085938 3692.379883 97.101471 2288.790039 105.069817 3707.48999 107.085548 3507.929932 109.10199 2135.5 118.098717 1884.550049 121.101097 2963.199951 133.101288 3221.469971 134.011932 1919.880005 135.116943 2411.090088 141.386963 1831.380005 144.080887 85125.953125 145.100815 2627.929932 147.116867 2320.310059 153.128342 2204.709961 157.100708 3032.290039 159.11734 2421.310059 161.107208 24233.269531 161.132233 4480.620117 167.97731 2044.939941 172.075241 2482.340088 189.102234 3417.850098 205.097504 9801.080078 213.164597 3994.320068 223.964218 2227.110107 227.143036 2189.320068 241.194351 2878.209961 247.242035 3019.5 337.25296 5163.669922 369.279144 39278.289062 387.288788 2961.399902 393.619019 2080.51001 431.356903 2355.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016285842 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_222.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285842 SCANS=7435 55.055141 4269.430176 57.070759 9751.469727 57.197521 1283.380005 61.676392 1442.97998 68.64666 1618.699951 69.273567 1349.969971 70.066063 3652.790039 70.872177 1469.670044 75.532707 1350.47998 83.086227 3579.669922 85.308517 1655.420044 86.097038 2155.98999 92.127937 1602.170044 97.101562 1504.579956 98.984749 3257.810059 101.096474 9419.019531 116.070992 12474.589844 120.08094 1967.23999 125.00042 2094.040039 143.010483 4137.200195 144.080902 27687.310547 161.10762 2211.399902 199.072815 30126.269531 214.216904 2268.139893 273.454712 1804.02002 296.294189 3578.73999 299.161835 7157.169922 328.350922 1860.709961 381.319519 5128.600098 399.234741 6177.390137 399.380798 2532.22998 399.429108 39925.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016285844 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_222.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285844 SCANS=7436 57.01627 1089.119995 61.543411 1054.890015 74.006607 14943.370117 74.024437 1507.77002 86.097107 15135.259766 91.054916 8142.100098 92.016876 6995.430176 92.547157 1729.25 95.049767 3951.439941 100.88546 1406.959961 104.097153 1368.180054 105.978493 1617.52002 112.112411 2028.02002 117.99588 1909.869995 119.049423 15074.040039 120.011711 24992.759766 122.02742 3848.830078 123.044243 21488.849609 131.993744 2357.5 132.102188 12873.549805 136.00618 2809.110107 136.075775 76098.140625 144.013565 8659.179688 144.997604 3348.629883 147.043991 10819.070312 148.042587 10527.599609 151.984146 2653.030029 159.952438 2641.389893 164.001282 20477.460938 164.037506 2401.679932 165.054672 65605.828125 177.963409 3483.889893 177.998779 12452.790039 182.081146 66338.523438 192.032562 49901.851562 194.048309 13540.200195 205.994339 4190.580078 212.07692 1938.72998 214.091782 2839.149902 224.001999 2187.850098 240.232147 3039.709961 267.011597 2627.969971 267.047607 6304.629883 268.263794 3864.870117 274.187073 1601.569946 313.052612 3824.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285846 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_222.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285846 SCANS=7437 50.388229 1230.089966 52.67099 1306.910034 58.78854 1263.540039 61.156078 1298.030029 63.186531 1372.02002 64.690933 1338.77002 65.886879 1526.689941 77.516159 1517.650024 84.081627 5980.25 86.097168 9100.19043 91.054878 19099.400391 95.050056 6640.950195 103.054909 1944.369995 119.049461 35376.121094 119.057358 2411.280029 121.065331 3630.639893 123.044296 59863.570312 130.086655 2677.52002 130.328705 1529.030029 132.10289 2311.23999 136.075775 196579.15625 147.044037 29224.890625 160.076172 2300.620117 165.054703 176174.78125 172.076355 3783.409912 175.053085 1972.689941 176.03714 2338.070068 182.081207 174651.953125 186.021927 1873.650024 189.10112 1843.119995 200.071701 3000.560059 204.032227 3584.51001 232.02684 2875.959961 247.044525 3297.97998 289.120972 7937.689941 299.105316 2478.449951 317.116028 20762.740234 346.177216 3040.409912 363.20343 6238.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016285848 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285848 SCANS=7438 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285850 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-8(3)16/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KPGBFTSLWDTNOM-ABRBJEARSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285850 SCANS=7439 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285852 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285852 SCANS=7440 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285854 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-cysteine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C19H36N2O4S/c1-4-5-6-7-8-9-10-11-17(22)20-16(13-26)18(23)21-15(19(24)25)12-14(2)3/h14-16,26H,4-13H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=VQRLIAVQYRIKSN-HOTGVXAUSA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285854 SCANS=7441 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285856 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_222.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285856 SCANS=7442 50.388229 1230.089966 52.67099 1306.910034 58.78854 1263.540039 61.156078 1298.030029 63.186531 1372.02002 64.690933 1338.77002 65.886879 1526.689941 77.516159 1517.650024 84.081627 5980.25 86.097168 9100.19043 91.054878 19099.400391 95.050056 6640.950195 103.054909 1944.369995 119.049461 35376.121094 119.057358 2411.280029 121.065331 3630.639893 123.044296 59863.570312 130.086655 2677.52002 130.328705 1529.030029 132.10289 2311.23999 136.075775 196579.15625 147.044037 29224.890625 160.076172 2300.620117 165.054703 176174.78125 172.076355 3783.409912 175.053085 1972.689941 176.03714 2338.070068 182.081207 174651.953125 186.021927 1873.650024 189.10112 1843.119995 200.071701 3000.560059 204.032227 3584.51001 232.02684 2875.959961 247.044525 3297.97998 289.120972 7937.689941 299.105316 2478.449951 317.116028 20762.740234 346.177216 3040.409912 363.20343 6238.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016285859 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_222.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285859 SCANS=7443 50.557961 1110.26001 51.09045 1550.189941 53.194389 1170.439941 53.394428 1123.51001 54.302959 1461.26001 69.720871 1320.140015 80.948303 3331.639893 90.977081 3938.370117 93.070488 2935.919922 103.054764 1734.109985 103.208359 1317.180054 121.06498 45924.019531 138.091248 4775.009766 144.044083 1766.959961 149.096146 2139.169922 158.964066 1895.209961 188.034378 5325.120117 193.086258 10929.580078 210.112015 11321.360352 216.06636 1833.040039 216.921616 1698.420044 236.163589 2054.280029 245.080734 1730.109985 264.195709 6173.390137 280.15329 4113.529785 308.185394 40588.871094 348.675018 1484.430054 353.231537 13798.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016285861 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_222.mzML:scan:2233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285861 SCANS=7444 55.11771 1610.640015 64.709137 1753.150024 65.039658 1634.800049 77.039581 4850.660156 86.097054 20726.509766 91.054779 41588.070312 91.060066 3297.050049 92.546883 2066.030029 93.070457 106052.203125 95.049713 19461.949219 99.080803 2414.01001 103.054703 62503.398438 105.045151 6515.779785 105.069763 2024.77002 107.049438 3309.97998 115.518898 1712.630005 118.065277 3729.600098 119.049171 7490.77002 121.065063 1525100.0 126.828087 1612.609985 135.044037 4221.970215 146.059921 29764.939453 147.044067 5923.52002 149.096176 80448.976562 149.108246 3959.350098 157.587158 1600.930054 163.062561 2665.72998 164.070557 648745.25 165.05455 35114.429688 174.090652 3297.040039 184.169693 18689.550781 192.101807 60441.929688 193.085968 174821.578125 201.19606 50073.730469 208.060364 112387.15625 226.070953 6122.310059 236.091644 1056134.75 254.102386 7959.029785 273.001556 1936.23999 282.133789 20594.25 299.270111 10877.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016285863 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_222.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285863 SCANS=7445 55.055141 4269.430176 57.070759 9751.469727 57.197521 1283.380005 61.676392 1442.97998 68.64666 1618.699951 69.273567 1349.969971 70.066063 3652.790039 70.872177 1469.670044 75.532707 1350.47998 83.086227 3579.669922 85.308517 1655.420044 86.097038 2155.98999 92.127937 1602.170044 97.101562 1504.579956 98.984749 3257.810059 101.096474 9419.019531 116.070992 12474.589844 120.08094 1967.23999 125.00042 2094.040039 143.010483 4137.200195 144.080902 27687.310547 161.10762 2211.399902 199.072815 30126.269531 214.216904 2268.139893 273.454712 1804.02002 296.294189 3578.73999 299.161835 7157.169922 328.350922 1860.709961 381.319519 5128.600098 399.234741 6177.390137 399.380798 2532.22998 399.429108 39925.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016285865 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-glutamate (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C)CC INCHI=InChI=1S/C31H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)33-29(25(3)5-2)30(37)32-26(31(38)39)23-24-28(35)36/h12-13,25-26,29H,4-11,14-24H2,1-3H3,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/p-2/b13-12-/t25-,26-,29-/m0/s1 INCHIAUX=CMJMVWXQQZFTDJ-ALEOJHDASA-L PUBMED=AP_222.mzML:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285865 SCANS=7446 55.05492 15386.759766 59.931881 8419.80957 67.054932 14489.379883 73.065353 21409.619141 78.75264 10334.629883 78.886589 10079.929688 80.289177 9390.620117 81.070374 36237.300781 86.01432 10764.799805 87.882408 9650.330078 88.112617 90624.257812 91.054832 30001.369141 93.070267 27015.960938 95.08606 62569.820312 103.214218 10864.669922 105.070061 53121.011719 107.085968 92600.867188 109.101418 29968.179688 115.075661 82392.882812 117.070107 27709.220703 119.085678 82958.460938 121.101463 35866.621094 123.081177 25309.480469 123.117332 19421.330078 131.085449 88963.40625 132.101852 46714.679688 133.100998 90210.179688 135.080353 10610.959961 135.11734 33777.121094 143.085403 38040.300781 145.101028 94607.523438 147.116684 100519.59375 149.132584 13297.040039 155.106644 22084.439453 157.101364 89235.90625 159.116608 138912.328125 161.132492 75341.960938 167.106384 14182.139648 169.101379 33482.710938 171.116898 50453.449219 173.132523 44997.890625 175.1483 25648.410156 183.117126 51662.839844 185.096756 16901.820312 185.132401 73017.328125 187.147797 47867.859375 189.162811 14329.330078 195.117401 14590.230469 197.132431 24522.179688 199.148193 94692.671875 201.163986 37330.21875 207.135925 12330.450195 209.132599 119574.242188 209.151917 15858.75 211.148438 65203.640625 213.163437 168108.421875 215.179291 30287.130859 221.153717 19765.070312 223.148056 24491.519531 225.163528 20767.919922 227.142929 110762.367188 227.178024 74642.703125 229.158173 31142.359375 237.163376 27886.519531 239.179642 45250.558594 241.15741 19450.460938 241.194901 48755.378906 243.173111 13443.299805 254.202942 18799.470703 259.169312 51999.441406 261.185211 40422.378906 273.185333 27439.880859 275.200775 41611.070312 277.193542 15609.679688 287.200256 22438.720703 295.206726 12197.799805 295.240692 26803.599609 319.241913 137276.625 337.252197 223504.65625 361.993317 12078.169922 369.278534 1708468.5 387.288208 121572.117188 441.296143 25225.550781 551.821289 14533.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016285867 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_222.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285867 SCANS=7447 57.01627 1089.119995 61.543411 1054.890015 74.006607 14943.370117 74.024437 1507.77002 86.097107 15135.259766 91.054916 8142.100098 92.016876 6995.430176 92.547157 1729.25 95.049767 3951.439941 100.88546 1406.959961 104.097153 1368.180054 105.978493 1617.52002 112.112411 2028.02002 117.99588 1909.869995 119.049423 15074.040039 120.011711 24992.759766 122.02742 3848.830078 123.044243 21488.849609 131.993744 2357.5 132.102188 12873.549805 136.00618 2809.110107 136.075775 76098.140625 144.013565 8659.179688 144.997604 3348.629883 147.043991 10819.070312 148.042587 10527.599609 151.984146 2653.030029 159.952438 2641.389893 164.001282 20477.460938 164.037506 2401.679932 165.054672 65605.828125 177.963409 3483.889893 177.998779 12452.790039 182.081146 66338.523438 192.032562 49901.851562 194.048309 13540.200195 205.994339 4190.580078 212.07692 1938.72998 214.091782 2839.149902 224.001999 2187.850098 240.232147 3039.709961 267.011597 2627.969971 267.047607 6304.629883 268.263794 3864.870117 274.187073 1601.569946 313.052612 3824.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285869 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(13(19)20)15-12(18)9(4)14-11(17)6-8(3)16/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=XQWSGEUXTVWRCL-AGROOBSYSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285869 SCANS=7448 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285871 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285871 SCANS=7449 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285873 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285873 SCANS=7450 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285876 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285876 SCANS=7451 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285877 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285877 SCANS=7452 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285879 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-isoleucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/p-1/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=DWPKBDNBNDPSPW-ZXFPNEFBSA-M PUBMED=AP_222.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285879 SCANS=7453 50.37603 1407.47998 57.05788 1578.930054 61.44659 1664.47998 63.60009 1754.530029 86.097008 10052.799805 92.547897 3589.649902 132.102142 15138.780273 144.044418 2774.919922 157.101791 2651.370117 159.117569 2115.350098 161.132065 1937.300049 167.454926 2306.669922 188.03418 9311.709961 209.132217 6922.959961 211.147461 2831.379883 213.163467 4237.160156 214.144058 3112.550049 216.065567 7706.459961 227.14418 2526.050049 276.301086 2166.209961 315.278595 1881.650024 319.241943 11066.94043 337.251587 16660.589844 422.338287 2194.149902 454.16507 2279.389893 468.347076 39650.320312 486.356049 7854.279785 504.36792 3470.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285882 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_222.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285882 SCANS=7454 50.388229 1230.089966 52.67099 1306.910034 58.78854 1263.540039 61.156078 1298.030029 63.186531 1372.02002 64.690933 1338.77002 65.886879 1526.689941 77.516159 1517.650024 84.081627 5980.25 86.097168 9100.19043 91.054878 19099.400391 95.050056 6640.950195 103.054909 1944.369995 119.049461 35376.121094 119.057358 2411.280029 121.065331 3630.639893 123.044296 59863.570312 130.086655 2677.52002 130.328705 1529.030029 132.10289 2311.23999 136.075775 196579.15625 147.044037 29224.890625 160.076172 2300.620117 165.054703 176174.78125 172.076355 3783.409912 175.053085 1972.689941 176.03714 2338.070068 182.081207 174651.953125 186.021927 1873.650024 189.10112 1843.119995 200.071701 3000.560059 204.032227 3584.51001 232.02684 2875.959961 247.044525 3297.97998 289.120972 7937.689941 299.105316 2478.449951 317.116028 20762.740234 346.177216 3040.409912 363.20343 6238.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016285884 PEPMASS=341.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13+/m1/s1 INCHIAUX=VJQPZZBQMWGXBM-OLZOCXBDSA-N PUBMED=AP_222.mzML:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285884 SCANS=7455 53.43726 1124.619995 54.586121 1083.300049 55.096169 1149.109985 60.604038 1217.859985 61.011509 10903.299805 76.99762 1384.75 87.067139 1438.079956 90.977081 4206.169922 116.071404 1537.530029 121.065117 30173.169922 128.070709 20400.910156 132.474319 1462.75 138.091614 7182.140137 146.080719 1826.189941 152.920227 1731.359985 173.092194 6144.029785 176.07402 34294.761719 203.329132 1508.27002 204.959427 1714.680054 252.594345 1451.829956 293.150024 6624.540039 297.20108 1623.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016285886 PEPMASS=626.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tryptophan_L-glutamate (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C36H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(40)38-32(26-28-27-37-30-22-20-19-21-29(28)30)35(43)39-31(36(44)45)24-25-34(41)42/h9-10,19-22,27,31-32,37H,2-8,11-18,23-26H2,1H3,(H,38,40)(H,39,43)(H,41,42)(H,44,45)/p-2/b10-9-/t31-,32-/m0/s1 INCHIAUX=BUBDZOZEBGXYID-YWUGPAMUSA-L PUBMED=AP_222.mzML:scan:3105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285886 SCANS=7456 52.94873 1588.800049 53.53973 1625.75 57.393909 1737.040039 61.252178 1751.819946 81.070457 2403.649902 94.903511 1843.849976 95.085938 3692.379883 97.101471 2288.790039 105.069817 3707.48999 107.085548 3507.929932 109.10199 2135.5 118.098717 1884.550049 121.101097 2963.199951 133.101288 3221.469971 134.011932 1919.880005 135.116943 2411.090088 141.386963 1831.380005 144.080887 85125.953125 145.100815 2627.929932 147.116867 2320.310059 153.128342 2204.709961 157.100708 3032.290039 159.11734 2421.310059 161.107208 24233.269531 161.132233 4480.620117 167.97731 2044.939941 172.075241 2482.340088 189.102234 3417.850098 205.097504 9801.080078 213.164597 3994.320068 223.964218 2227.110107 227.143036 2189.320068 241.194351 2878.209961 247.242035 3019.5 337.25296 5163.669922 369.279144 39278.289062 387.288788 2961.399902 393.619019 2080.51001 431.356903 2355.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016285888 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285888 SCANS=7457 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016285890 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_222.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285890 SCANS=7458 50.521351 1097.430054 50.861111 1049.890015 52.35096 1106.030029 58.473141 1170.680054 65.856506 1149.699951 70.062363 2230.02002 70.065948 31427.519531 72.14473 1154.550049 86.096786 1757.699951 90.055634 3761.129883 92.5541 1542.310059 109.808372 1377.680054 113.155121 1374.469971 116.070992 135264.140625 151.983704 1571.310059 153.580566 1360.540039 168.851212 1176.680054 184.210312 1476.140015 186.092224 2016.859985 186.204498 1240.459961 199.751328 1264.089966 232.027679 3295.419922 247.250748 1317.849976 252.675369 1501.719971 273.16394 1568.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016285892 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_222.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285892 SCANS=7459 60.02705 1375.219971 76.989059 1766.76001 77.039307 3065.01001 79.05513 3034.850098 79.059799 1694.52002 91.055061 7878.5 93.070396 9514.209961 95.049698 4810.990234 103.047684 3070.899902 103.05468 74357.023438 107.049553 23958.470703 120.081078 1729303.875 121.064957 1635.859985 131.04921 53546.441406 148.075607 1885.339966 149.059769 51139.738281 165.9617 1815.329956 166.086288 1021429.5625 180.53714 1880.369995 288.076599 1983.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016285894 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_222.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285894 SCANS=7460 56.482632 1358.420044 59.080811 1337.339966 118.281502 1518.75 163.811111 1518.560059 188.068207 56175.628906 257.597382 1603.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016285896 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285896 SCANS=7461 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016285898 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-isoleucine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H36N2O4S/c1-4-6-7-8-9-10-11-12-16(22)21-17(14(3)5-2)18(23)20-15(13-26)19(24)25/h14-15,17,26H,4-13H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=GQNQELVWIISZTL-ZOBUZTSGSA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285898 SCANS=7462 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285900 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(13(18)19)15-12(17)9(3)14-11(16)5-6-20-4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MZTZZCDWPOZVSO-UWVGGRQHSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285900 SCANS=7463 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285902 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285902 SCANS=7464 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016285904 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285904 SCANS=7465 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285906 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285906 SCANS=7466 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285908 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-leucine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C19H36N2O4S/c1-4-5-6-7-8-9-10-11-17(22)20-15(12-14(2)3)18(23)21-16(13-26)19(24)25/h14-16,26H,4-13H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=DLXRRLBVNIUHBH-HOTGVXAUSA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285908 SCANS=7467 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285910 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(13(18)19)15-12(17)9(3)14-10(16)6-7-20-4/h8-9,11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=GYRKHUMCHSSAOK-QXEWZRGKSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285910 SCANS=7468 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285912 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285912 SCANS=7469 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285914 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285914 SCANS=7470 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285917 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285917 SCANS=7471 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285919 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285919 SCANS=7472 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285921 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_222.mzML:scan:3567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285921 SCANS=7473 53.770081 1700.630005 56.22023 2025.530029 58.51302 1864.369995 60.86813 1882.52002 62.76421 2044.199951 72.045013 3693.73999 74.097038 8193.889648 75.316116 2128.889893 75.925507 2147.02002 86.924377 2141.419922 88.112762 3933.679932 92.554207 7979.709961 100.076332 12333.120117 135.896515 2278.22998 142.122543 4280.169922 156.138779 3662.310059 170.153763 4688.680176 202.610428 2378.449951 266.935272 2341.959961 275.414093 2106.919922 336.325745 102608.25 350.339417 11456.860352 620.719482 2529.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016285923 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285923 SCANS=7474 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285925 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285925 SCANS=7475 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285927 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_222.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285927 SCANS=7476 57.01627 1089.119995 61.543411 1054.890015 74.006607 14943.370117 74.024437 1507.77002 86.097107 15135.259766 91.054916 8142.100098 92.016876 6995.430176 92.547157 1729.25 95.049767 3951.439941 100.88546 1406.959961 104.097153 1368.180054 105.978493 1617.52002 112.112411 2028.02002 117.99588 1909.869995 119.049423 15074.040039 120.011711 24992.759766 122.02742 3848.830078 123.044243 21488.849609 131.993744 2357.5 132.102188 12873.549805 136.00618 2809.110107 136.075775 76098.140625 144.013565 8659.179688 144.997604 3348.629883 147.043991 10819.070312 148.042587 10527.599609 151.984146 2653.030029 159.952438 2641.389893 164.001282 20477.460938 164.037506 2401.679932 165.054672 65605.828125 177.963409 3483.889893 177.998779 12452.790039 182.081146 66338.523438 192.032562 49901.851562 194.048309 13540.200195 205.994339 4190.580078 212.07692 1938.72998 214.091782 2839.149902 224.001999 2187.850098 240.232147 3039.709961 267.011597 2627.969971 267.047607 6304.629883 268.263794 3864.870117 274.187073 1601.569946 313.052612 3824.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285929 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_222.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285929 SCANS=7477 50.388229 1230.089966 52.67099 1306.910034 58.78854 1263.540039 61.156078 1298.030029 63.186531 1372.02002 64.690933 1338.77002 65.886879 1526.689941 77.516159 1517.650024 84.081627 5980.25 86.097168 9100.19043 91.054878 19099.400391 95.050056 6640.950195 103.054909 1944.369995 119.049461 35376.121094 119.057358 2411.280029 121.065331 3630.639893 123.044296 59863.570312 130.086655 2677.52002 130.328705 1529.030029 132.10289 2311.23999 136.075775 196579.15625 147.044037 29224.890625 160.076172 2300.620117 165.054703 176174.78125 172.076355 3783.409912 175.053085 1972.689941 176.03714 2338.070068 182.081207 174651.953125 186.021927 1873.650024 189.10112 1843.119995 200.071701 3000.560059 204.032227 3584.51001 232.02684 2875.959961 247.044525 3297.97998 289.120972 7937.689941 299.105316 2478.449951 317.116028 20762.740234 346.177216 3040.409912 363.20343 6238.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016285931 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_222.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285931 SCANS=7478 64.748909 1260.810059 69.070633 2129.149902 76.053513 1207.73999 84.044998 3338.01001 84.960289 3345.929932 86.097076 115301.6875 105.613449 1284.069946 107.356033 1603.329956 118.514107 1259.290039 120.839157 1183.300049 124.830597 1226.819946 132.102036 127894.601562 136.948318 1603.859985 140.033951 6446.189941 143.175369 1189.170044 151.626678 1200.810059 158.044983 8120.609863 161.458527 1620.290039 178.075226 1290.98999 206.069489 2481.26001 234.064987 6256.040039 267.569214 1472.589966 292.404724 1469.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016285934 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-leucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-26(30(37)38)23-28(34)32-25(29(35)36)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-1/b12-11-/t25-,26-/m0/s1 INCHIAUX=SEMAGAPQTGLOSZ-MRMKNCAQSA-M PUBMED=AP_222.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285934 SCANS=7479 50.37603 1407.47998 57.05788 1578.930054 61.44659 1664.47998 63.60009 1754.530029 86.097008 10052.799805 92.547897 3589.649902 132.102142 15138.780273 144.044418 2774.919922 157.101791 2651.370117 159.117569 2115.350098 161.132065 1937.300049 167.454926 2306.669922 188.03418 9311.709961 209.132217 6922.959961 211.147461 2831.379883 213.163467 4237.160156 214.144058 3112.550049 216.065567 7706.459961 227.14418 2526.050049 276.301086 2166.209961 315.278595 1881.650024 319.241943 11066.94043 337.251587 16660.589844 422.338287 2194.149902 454.16507 2279.389893 468.347076 39650.320312 486.356049 7854.279785 504.36792 3470.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285936 PEPMASS=626.417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C36H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33(40)38-31(35(42)43)24-25-34(41)39-32(36(44)45)26-28-27-37-30-22-20-19-21-29(28)30/h9-10,19-22,27,31-32,37H,2-8,11-18,23-26H2,1H3,(H,38,40)(H,39,41)(H,42,43)(H,44,45)/p-1/b10-9-/t31-,32-/m0/s1 INCHIAUX=YSRUYLLFLINFBM-YWUGPAMUSA-M PUBMED=AP_222.mzML:scan:3105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285936 SCANS=7480 52.94873 1588.800049 53.53973 1625.75 57.393909 1737.040039 61.252178 1751.819946 81.070457 2403.649902 94.903511 1843.849976 95.085938 3692.379883 97.101471 2288.790039 105.069817 3707.48999 107.085548 3507.929932 109.10199 2135.5 118.098717 1884.550049 121.101097 2963.199951 133.101288 3221.469971 134.011932 1919.880005 135.116943 2411.090088 141.386963 1831.380005 144.080887 85125.953125 145.100815 2627.929932 147.116867 2320.310059 153.128342 2204.709961 157.100708 3032.290039 159.11734 2421.310059 161.107208 24233.269531 161.132233 4480.620117 167.97731 2044.939941 172.075241 2482.340088 189.102234 3417.850098 205.097504 9801.080078 213.164597 3994.320068 223.964218 2227.110107 227.143036 2189.320068 241.194351 2878.209961 247.242035 3019.5 337.25296 5163.669922 369.279144 39278.289062 387.288788 2961.399902 393.619019 2080.51001 431.356903 2355.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016285938 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285938 SCANS=7481 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016285940 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_222.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285940 SCANS=7482 50.557961 1110.26001 51.09045 1550.189941 53.194389 1170.439941 53.394428 1123.51001 54.302959 1461.26001 69.720871 1320.140015 80.948303 3331.639893 90.977081 3938.370117 93.070488 2935.919922 103.054764 1734.109985 103.208359 1317.180054 121.06498 45924.019531 138.091248 4775.009766 144.044083 1766.959961 149.096146 2139.169922 158.964066 1895.209961 188.034378 5325.120117 193.086258 10929.580078 210.112015 11321.360352 216.06636 1833.040039 216.921616 1698.420044 236.163589 2054.280029 245.080734 1730.109985 264.195709 6173.390137 280.15329 4113.529785 308.185394 40588.871094 348.675018 1484.430054 353.231537 13798.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016285942 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_222.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285942 SCANS=7483 50.45491 1167.640015 60.64838 1239.780029 69.402184 1389.530029 71.050247 1348.119995 83.260117 1367.48999 84.604301 1406.650024 86.096977 2667.280029 91.05481 3218.0 99.044456 3543.26001 104.92363 1535.819946 112.087128 5956.689941 119.049507 7102.919922 120.995399 2370.870117 123.044357 14887.330078 136.065628 3336.179932 136.075684 40883.589844 147.043884 7743.680176 151.983139 1525.23999 158.044556 2475.129883 160.33194 1448.189941 165.054733 36749.949219 182.08107 31580.689453 187.027573 1795.199951 192.034515 1635.589966 200.037964 2839.399902 210.04364 1560.949951 212.058929 2372.149902 218.04866 4383.5 231.996017 1447.73999 241.030838 2827.879883 256.049255 4160.97998 266.033173 2760.959961 328.754974 1583.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016285944 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285944 SCANS=7484 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016285946 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-methionine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H36N2O4S/c1-5-7-8-9-10-11-16(22)20-15(12-13-26-4)18(23)21-17(19(24)25)14(3)6-2/h14-15,17H,5-13H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t14-,15+,17-/m0/s1 INCHIAUX=QLQAETARZPQYEA-UXLLHSPISA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285946 SCANS=7485 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285948 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-glutamate (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@H](C)CC INCHI=InChI=1S/C31H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)33-29(25(3)5-2)30(37)32-26(31(38)39)23-24-28(35)36/h12-13,25-26,29H,4-11,14-24H2,1-3H3,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/p-2/b13-12-/t25-,26+,29-/m1/s1 INCHIAUX=CMJMVWXQQZFTDJ-WVCXYSPRSA-L PUBMED=AP_222.mzML:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285948 SCANS=7486 55.05492 15386.759766 59.931881 8419.80957 67.054932 14489.379883 73.065353 21409.619141 78.75264 10334.629883 78.886589 10079.929688 80.289177 9390.620117 81.070374 36237.300781 86.01432 10764.799805 87.882408 9650.330078 88.112617 90624.257812 91.054832 30001.369141 93.070267 27015.960938 95.08606 62569.820312 103.214218 10864.669922 105.070061 53121.011719 107.085968 92600.867188 109.101418 29968.179688 115.075661 82392.882812 117.070107 27709.220703 119.085678 82958.460938 121.101463 35866.621094 123.081177 25309.480469 123.117332 19421.330078 131.085449 88963.40625 132.101852 46714.679688 133.100998 90210.179688 135.080353 10610.959961 135.11734 33777.121094 143.085403 38040.300781 145.101028 94607.523438 147.116684 100519.59375 149.132584 13297.040039 155.106644 22084.439453 157.101364 89235.90625 159.116608 138912.328125 161.132492 75341.960938 167.106384 14182.139648 169.101379 33482.710938 171.116898 50453.449219 173.132523 44997.890625 175.1483 25648.410156 183.117126 51662.839844 185.096756 16901.820312 185.132401 73017.328125 187.147797 47867.859375 189.162811 14329.330078 195.117401 14590.230469 197.132431 24522.179688 199.148193 94692.671875 201.163986 37330.21875 207.135925 12330.450195 209.132599 119574.242188 209.151917 15858.75 211.148438 65203.640625 213.163437 168108.421875 215.179291 30287.130859 221.153717 19765.070312 223.148056 24491.519531 225.163528 20767.919922 227.142929 110762.367188 227.178024 74642.703125 229.158173 31142.359375 237.163376 27886.519531 239.179642 45250.558594 241.15741 19450.460938 241.194901 48755.378906 243.173111 13443.299805 254.202942 18799.470703 259.169312 51999.441406 261.185211 40422.378906 273.185333 27439.880859 275.200775 41611.070312 277.193542 15609.679688 287.200256 22438.720703 295.206726 12197.799805 295.240692 26803.599609 319.241913 137276.625 337.252197 223504.65625 361.993317 12078.169922 369.278534 1708468.5 387.288208 121572.117188 441.296143 25225.550781 551.821289 14533.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016285950 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285950 SCANS=7487 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016285953 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C31H56N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)32-26(30(36)37)22-23-29(35)33-27(31(38)39)24-25(2)3/h11-12,25-27H,4-10,13-24H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/p-1/b12-11-/t26-,27-/m0/s1 INCHIAUX=VEWFOPCKBFXIRJ-UAGPDWHCSA-M PUBMED=AP_222.mzML:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285953 SCANS=7488 55.05492 15386.759766 59.931881 8419.80957 67.054932 14489.379883 73.065353 21409.619141 78.75264 10334.629883 78.886589 10079.929688 80.289177 9390.620117 81.070374 36237.300781 86.01432 10764.799805 87.882408 9650.330078 88.112617 90624.257812 91.054832 30001.369141 93.070267 27015.960938 95.08606 62569.820312 103.214218 10864.669922 105.070061 53121.011719 107.085968 92600.867188 109.101418 29968.179688 115.075661 82392.882812 117.070107 27709.220703 119.085678 82958.460938 121.101463 35866.621094 123.081177 25309.480469 123.117332 19421.330078 131.085449 88963.40625 132.101852 46714.679688 133.100998 90210.179688 135.080353 10610.959961 135.11734 33777.121094 143.085403 38040.300781 145.101028 94607.523438 147.116684 100519.59375 149.132584 13297.040039 155.106644 22084.439453 157.101364 89235.90625 159.116608 138912.328125 161.132492 75341.960938 167.106384 14182.139648 169.101379 33482.710938 171.116898 50453.449219 173.132523 44997.890625 175.1483 25648.410156 183.117126 51662.839844 185.096756 16901.820312 185.132401 73017.328125 187.147797 47867.859375 189.162811 14329.330078 195.117401 14590.230469 197.132431 24522.179688 199.148193 94692.671875 201.163986 37330.21875 207.135925 12330.450195 209.132599 119574.242188 209.151917 15858.75 211.148438 65203.640625 213.163437 168108.421875 215.179291 30287.130859 221.153717 19765.070312 223.148056 24491.519531 225.163528 20767.919922 227.142929 110762.367188 227.178024 74642.703125 229.158173 31142.359375 237.163376 27886.519531 239.179642 45250.558594 241.15741 19450.460938 241.194901 48755.378906 243.173111 13443.299805 254.202942 18799.470703 259.169312 51999.441406 261.185211 40422.378906 273.185333 27439.880859 275.200775 41611.070312 277.193542 15609.679688 287.200256 22438.720703 295.206726 12197.799805 295.240692 26803.599609 319.241913 137276.625 337.252197 223504.65625 361.993317 12078.169922 369.278534 1708468.5 387.288208 121572.117188 441.296143 25225.550781 551.821289 14533.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016285955 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-isoleucine_L-cysteine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CS)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C19H36N2O4S/c1-4-6-7-8-9-10-11-12-16(22)21-17(14(3)5-2)18(23)20-15(13-26)19(24)25/h14-15,17,26H,4-13H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15+,17-/m1/s1 INCHIAUX=GQNQELVWIISZTL-HLLBOEOZSA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285955 SCANS=7489 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285957 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_222.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285957 SCANS=7490 64.748909 1260.810059 69.070633 2129.149902 76.053513 1207.73999 84.044998 3338.01001 84.960289 3345.929932 86.097076 115301.6875 105.613449 1284.069946 107.356033 1603.329956 118.514107 1259.290039 120.839157 1183.300049 124.830597 1226.819946 132.102036 127894.601562 136.948318 1603.859985 140.033951 6446.189941 143.175369 1189.170044 151.626678 1200.810059 158.044983 8120.609863 161.458527 1620.290039 178.075226 1290.98999 206.069489 2481.26001 234.064987 6256.040039 267.569214 1472.589966 292.404724 1469.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016285959 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-methionine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C19H36N2O4S/c1-5-6-7-8-9-10-17(22)20-15(11-12-26-4)18(23)21-16(19(24)25)13-14(2)3/h14-16H,5-13H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=XCXWSRCYBZZDHO-HOTGVXAUSA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285959 SCANS=7491 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016285961 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285961 SCANS=7492 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285963 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285963 SCANS=7493 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285965 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_222.mzML:scan:3567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285965 SCANS=7494 53.770081 1700.630005 56.22023 2025.530029 58.51302 1864.369995 60.86813 1882.52002 62.76421 2044.199951 72.045013 3693.73999 74.097038 8193.889648 75.316116 2128.889893 75.925507 2147.02002 86.924377 2141.419922 88.112762 3933.679932 92.554207 7979.709961 100.076332 12333.120117 135.896515 2278.22998 142.122543 4280.169922 156.138779 3662.310059 170.153763 4688.680176 202.610428 2378.449951 266.935272 2341.959961 275.414093 2106.919922 336.325745 102608.25 350.339417 11456.860352 620.719482 2529.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016285968 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_222.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285968 SCANS=7495 50.388229 1230.089966 52.67099 1306.910034 58.78854 1263.540039 61.156078 1298.030029 63.186531 1372.02002 64.690933 1338.77002 65.886879 1526.689941 77.516159 1517.650024 84.081627 5980.25 86.097168 9100.19043 91.054878 19099.400391 95.050056 6640.950195 103.054909 1944.369995 119.049461 35376.121094 119.057358 2411.280029 121.065331 3630.639893 123.044296 59863.570312 130.086655 2677.52002 130.328705 1529.030029 132.10289 2311.23999 136.075775 196579.15625 147.044037 29224.890625 160.076172 2300.620117 165.054703 176174.78125 172.076355 3783.409912 175.053085 1972.689941 176.03714 2338.070068 182.081207 174651.953125 186.021927 1873.650024 189.10112 1843.119995 200.071701 3000.560059 204.032227 3584.51001 232.02684 2875.959961 247.044525 3297.97998 289.120972 7937.689941 299.105316 2478.449951 317.116028 20762.740234 346.177216 3040.409912 363.20343 6238.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016285970 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285970 SCANS=7496 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285972 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285972 SCANS=7497 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285974 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_222.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285974 SCANS=7498 50.45491 1167.640015 60.64838 1239.780029 69.402184 1389.530029 71.050247 1348.119995 83.260117 1367.48999 84.604301 1406.650024 86.096977 2667.280029 91.05481 3218.0 99.044456 3543.26001 104.92363 1535.819946 112.087128 5956.689941 119.049507 7102.919922 120.995399 2370.870117 123.044357 14887.330078 136.065628 3336.179932 136.075684 40883.589844 147.043884 7743.680176 151.983139 1525.23999 158.044556 2475.129883 160.33194 1448.189941 165.054733 36749.949219 182.08107 31580.689453 187.027573 1795.199951 192.034515 1635.589966 200.037964 2839.399902 210.04364 1560.949951 212.058929 2372.149902 218.04866 4383.5 231.996017 1447.73999 241.030838 2827.879883 256.049255 4160.97998 266.033173 2760.959961 328.754974 1583.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016285976 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-leucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-26(30(37)38)23-28(34)32-25(29(35)36)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SEMAGAPQTGLOSZ-MRMKNCAQSA-N PUBMED=AP_222.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285976 SCANS=7499 50.37603 1407.47998 57.05788 1578.930054 61.44659 1664.47998 63.60009 1754.530029 86.097008 10052.799805 92.547897 3589.649902 132.102142 15138.780273 144.044418 2774.919922 157.101791 2651.370117 159.117569 2115.350098 161.132065 1937.300049 167.454926 2306.669922 188.03418 9311.709961 209.132217 6922.959961 211.147461 2831.379883 213.163467 4237.160156 214.144058 3112.550049 216.065567 7706.459961 227.14418 2526.050049 276.301086 2166.209961 315.278595 1881.650024 319.241943 11066.94043 337.251587 16660.589844 422.338287 2194.149902 454.16507 2279.389893 468.347076 39650.320312 486.356049 7854.279785 504.36792 3470.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285978 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285978 SCANS=7500 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016285981 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285981 SCANS=7501 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016285983 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_222.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285983 SCANS=7502 64.748909 1260.810059 69.070633 2129.149902 76.053513 1207.73999 84.044998 3338.01001 84.960289 3345.929932 86.097076 115301.6875 105.613449 1284.069946 107.356033 1603.329956 118.514107 1259.290039 120.839157 1183.300049 124.830597 1226.819946 132.102036 127894.601562 136.948318 1603.859985 140.033951 6446.189941 143.175369 1189.170044 151.626678 1200.810059 158.044983 8120.609863 161.458527 1620.290039 178.075226 1290.98999 206.069489 2481.26001 234.064987 6256.040039 267.569214 1472.589966 292.404724 1469.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016285985 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)22-13-8-11-17(22)19(24)21-16(20(25)26)14-15-9-6-4-7-10-15/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=DQORURXXOAAQJN-IRXDYDNUSA-N PUBMED=AP_222.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285985 SCANS=7503 79.483231 1435.829956 90.977371 18846.960938 91.054916 2464.459961 92.554367 3364.659912 93.070587 8931.139648 103.054657 16246.929688 105.07045 4007.929932 116.692863 2014.030029 119.073433 15888.740234 120.08107 186789.375 121.065048 138770.65625 125.106743 1850.339966 128.049271 1887.73999 131.085358 8998.730469 138.080872 2185.300049 138.09137 41970.761719 144.044266 1886.72998 146.060165 25824.589844 148.112183 67589.34375 158.964111 1714.420044 164.070602 9358.5 188.034195 3852.550049 192.101944 252729.484375 220.934326 18411.679688 256.392609 1810.369995 288.919983 2947.379883 311.139343 5142.529785 357.187408 2440.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016285987 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285987 SCANS=7504 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016285989 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_222.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285989 SCANS=7505 60.02705 1375.219971 76.989059 1766.76001 77.039307 3065.01001 79.05513 3034.850098 79.059799 1694.52002 91.055061 7878.5 93.070396 9514.209961 95.049698 4810.990234 103.047684 3070.899902 103.05468 74357.023438 107.049553 23958.470703 120.081078 1729303.875 121.064957 1635.859985 131.04921 53546.441406 148.075607 1885.339966 149.059769 51139.738281 165.9617 1815.329956 166.086288 1021429.5625 180.53714 1880.369995 288.076599 1983.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016285991 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_222.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285991 SCANS=7506 56.482632 1358.420044 59.080811 1337.339966 118.281502 1518.75 163.811111 1518.560059 188.068207 56175.628906 257.597382 1603.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016285994 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-isoleucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(29(35)36)23-27(34)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=NTRYJBXHJVFDQK-ZXFPNEFBSA-N PUBMED=AP_222.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285994 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285994 SCANS=7507 50.37603 1407.47998 57.05788 1578.930054 61.44659 1664.47998 63.60009 1754.530029 86.097008 10052.799805 92.547897 3589.649902 132.102142 15138.780273 144.044418 2774.919922 157.101791 2651.370117 159.117569 2115.350098 161.132065 1937.300049 167.454926 2306.669922 188.03418 9311.709961 209.132217 6922.959961 211.147461 2831.379883 213.163467 4237.160156 214.144058 3112.550049 216.065567 7706.459961 227.14418 2526.050049 276.301086 2166.209961 315.278595 1881.650024 319.241943 11066.94043 337.251587 16660.589844 422.338287 2194.149902 454.16507 2279.389893 468.347076 39650.320312 486.356049 7854.279785 504.36792 3470.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016285996 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285996 SCANS=7508 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016285998 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_222.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016285998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016285998 SCANS=7509 50.521351 1097.430054 50.861111 1049.890015 52.35096 1106.030029 58.473141 1170.680054 65.856506 1149.699951 70.062363 2230.02002 70.065948 31427.519531 72.14473 1154.550049 86.096786 1757.699951 90.055634 3761.129883 92.5541 1542.310059 109.808372 1377.680054 113.155121 1374.469971 116.070992 135264.140625 151.983704 1571.310059 153.580566 1360.540039 168.851212 1176.680054 184.210312 1476.140015 186.092224 2016.859985 186.204498 1240.459961 199.751328 1264.089966 232.027679 3295.419922 247.250748 1317.849976 252.675369 1501.719971 273.16394 1568.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016286000 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286000 SCANS=7510 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286002 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_222.mzML:scan:3567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286002 SCANS=7511 53.770081 1700.630005 56.22023 2025.530029 58.51302 1864.369995 60.86813 1882.52002 62.76421 2044.199951 72.045013 3693.73999 74.097038 8193.889648 75.316116 2128.889893 75.925507 2147.02002 86.924377 2141.419922 88.112762 3933.679932 92.554207 7979.709961 100.076332 12333.120117 135.896515 2278.22998 142.122543 4280.169922 156.138779 3662.310059 170.153763 4688.680176 202.610428 2378.449951 266.935272 2341.959961 275.414093 2106.919922 336.325745 102608.25 350.339417 11456.860352 620.719482 2529.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016286004 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-isoleucine_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H36N2O4S/c1-5-7-8-9-10-11-16(22)21-17(14(3)6-2)18(23)20-15(19(24)25)12-13-26-4/h14-15,17H,5-13H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=TYCYBZOZCYFLAD-ZOBUZTSGSA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286004 SCANS=7512 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016286006 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286006 SCANS=7513 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286008 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286008 SCANS=7514 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286010 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286010 SCANS=7515 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286012 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286012 SCANS=7516 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286014 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-cysteine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H36N2O4S/c1-4-6-7-8-9-10-11-12-16(22)20-15(13-26)18(23)21-17(19(24)25)14(3)5-2/h14-15,17,26H,4-13H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=HOHBXZDILBFXJZ-ZOBUZTSGSA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286014 SCANS=7517 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016286016 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_222.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286016 SCANS=7518 57.01627 1089.119995 61.543411 1054.890015 74.006607 14943.370117 74.024437 1507.77002 86.097107 15135.259766 91.054916 8142.100098 92.016876 6995.430176 92.547157 1729.25 95.049767 3951.439941 100.88546 1406.959961 104.097153 1368.180054 105.978493 1617.52002 112.112411 2028.02002 117.99588 1909.869995 119.049423 15074.040039 120.011711 24992.759766 122.02742 3848.830078 123.044243 21488.849609 131.993744 2357.5 132.102188 12873.549805 136.00618 2809.110107 136.075775 76098.140625 144.013565 8659.179688 144.997604 3348.629883 147.043991 10819.070312 148.042587 10527.599609 151.984146 2653.030029 159.952438 2641.389893 164.001282 20477.460938 164.037506 2401.679932 165.054672 65605.828125 177.963409 3483.889893 177.998779 12452.790039 182.081146 66338.523438 192.032562 49901.851562 194.048309 13540.200195 205.994339 4190.580078 212.07692 1938.72998 214.091782 2839.149902 224.001999 2187.850098 240.232147 3039.709961 267.011597 2627.969971 267.047607 6304.629883 268.263794 3864.870117 274.187073 1601.569946 313.052612 3824.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286018 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_222.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286018 SCANS=7519 56.04784 1499.030029 56.0504 25822.619141 61.01157 14695.209961 61.9669 1363.420044 62.606312 1254.880005 65.411423 1142.439941 68.709099 1182.689941 72.081177 1521.300049 74.024391 3210.870117 74.060783 1627.23999 74.810791 1306.540039 75.848717 1184.579956 87.026718 6922.720215 97.260643 1347.97998 102.055428 21675.949219 104.053307 118376.039062 104.777229 1537.310059 105.037361 1811.77002 133.031891 131826.59375 138.103149 1973.550049 140.033524 2120.5 150.058411 254270.765625 152.101395 2683.48999 158.044846 2237.72998 168.059189 2498.0 170.497314 1558.97998 176.163818 1605.150024 180.197342 1753.369995 298.100983 1436.890015 307.088165 1878.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016286020 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_222.mzML:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286020 SCANS=7520 51.722561 1055.219971 60.974129 1410.369995 61.772911 1097.280029 66.72802 1149.859985 71.086304 6784.850098 81.070831 2006.369995 91.054619 1811.76001 92.546593 1423.589966 93.070183 1515.869995 99.080902 2670.280029 106.796768 1480.719971 107.085876 1827.27002 117.06971 1708.97998 121.06498 39701.359375 144.08078 140375.109375 145.066406 1592.719971 147.116699 3296.530029 161.107117 7619.029785 164.070526 47493.808594 165.126785 1424.550049 165.768921 1348.72998 167.086227 1538.660034 195.165039 1792.98999 199.143173 2025.949951 262.143738 53967.851562 269.394135 1448.689941 283.316925 1543.02002 301.753174 1712.140015 305.940582 1533.219971 308.202759 1779.069946 325.152893 3314.719971 325.225616 7077.810059 325.326355 5108.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016286022 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286022 SCANS=7521 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016286024 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_222.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286024 SCANS=7522 56.04784 1499.030029 56.0504 25822.619141 61.01157 14695.209961 61.9669 1363.420044 62.606312 1254.880005 65.411423 1142.439941 68.709099 1182.689941 72.081177 1521.300049 74.024391 3210.870117 74.060783 1627.23999 74.810791 1306.540039 75.848717 1184.579956 87.026718 6922.720215 97.260643 1347.97998 102.055428 21675.949219 104.053307 118376.039062 104.777229 1537.310059 105.037361 1811.77002 133.031891 131826.59375 138.103149 1973.550049 140.033524 2120.5 150.058411 254270.765625 152.101395 2683.48999 158.044846 2237.72998 168.059189 2498.0 170.497314 1558.97998 176.163818 1605.150024 180.197342 1753.369995 298.100983 1436.890015 307.088165 1878.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016286026 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_222.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286026 SCANS=7523 56.04784 1499.030029 56.0504 25822.619141 61.01157 14695.209961 61.9669 1363.420044 62.606312 1254.880005 65.411423 1142.439941 68.709099 1182.689941 72.081177 1521.300049 74.024391 3210.870117 74.060783 1627.23999 74.810791 1306.540039 75.848717 1184.579956 87.026718 6922.720215 97.260643 1347.97998 102.055428 21675.949219 104.053307 118376.039062 104.777229 1537.310059 105.037361 1811.77002 133.031891 131826.59375 138.103149 1973.550049 140.033524 2120.5 150.058411 254270.765625 152.101395 2683.48999 158.044846 2237.72998 168.059189 2498.0 170.497314 1558.97998 176.163818 1605.150024 180.197342 1753.369995 298.100983 1436.890015 307.088165 1878.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016286028 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_222.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286028 SCANS=7524 64.748909 1260.810059 69.070633 2129.149902 76.053513 1207.73999 84.044998 3338.01001 84.960289 3345.929932 86.097076 115301.6875 105.613449 1284.069946 107.356033 1603.329956 118.514107 1259.290039 120.839157 1183.300049 124.830597 1226.819946 132.102036 127894.601562 136.948318 1603.859985 140.033951 6446.189941 143.175369 1189.170044 151.626678 1200.810059 158.044983 8120.609863 161.458527 1620.290039 178.075226 1290.98999 206.069489 2481.26001 234.064987 6256.040039 267.569214 1472.589966 292.404724 1469.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016286030 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(15-11(16)5-6-20-4)12(17)14-9(3)13(18)19/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=ZYDANUUPVLIHDL-UWVGGRQHSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286030 SCANS=7525 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286032 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_222.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286032 SCANS=7526 57.01627 1089.119995 61.543411 1054.890015 74.006607 14943.370117 74.024437 1507.77002 86.097107 15135.259766 91.054916 8142.100098 92.016876 6995.430176 92.547157 1729.25 95.049767 3951.439941 100.88546 1406.959961 104.097153 1368.180054 105.978493 1617.52002 112.112411 2028.02002 117.99588 1909.869995 119.049423 15074.040039 120.011711 24992.759766 122.02742 3848.830078 123.044243 21488.849609 131.993744 2357.5 132.102188 12873.549805 136.00618 2809.110107 136.075775 76098.140625 144.013565 8659.179688 144.997604 3348.629883 147.043991 10819.070312 148.042587 10527.599609 151.984146 2653.030029 159.952438 2641.389893 164.001282 20477.460938 164.037506 2401.679932 165.054672 65605.828125 177.963409 3483.889893 177.998779 12452.790039 182.081146 66338.523438 192.032562 49901.851562 194.048309 13540.200195 205.994339 4190.580078 212.07692 1938.72998 214.091782 2839.149902 224.001999 2187.850098 240.232147 3039.709961 267.011597 2627.969971 267.047607 6304.629883 268.263794 3864.870117 274.187073 1601.569946 313.052612 3824.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286035 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-aspartic acid (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(22-24(2)3)29(36)32-26(30(37)38)23-28(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=KARSTBAGEKSQTQ-MRMKNCAQSA-N PUBMED=AP_222.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286035 SCANS=7527 50.37603 1407.47998 57.05788 1578.930054 61.44659 1664.47998 63.60009 1754.530029 86.097008 10052.799805 92.547897 3589.649902 132.102142 15138.780273 144.044418 2774.919922 157.101791 2651.370117 159.117569 2115.350098 161.132065 1937.300049 167.454926 2306.669922 188.03418 9311.709961 209.132217 6922.959961 211.147461 2831.379883 213.163467 4237.160156 214.144058 3112.550049 216.065567 7706.459961 227.14418 2526.050049 276.301086 2166.209961 315.278595 1881.650024 319.241943 11066.94043 337.251587 16660.589844 422.338287 2194.149902 454.16507 2279.389893 468.347076 39650.320312 486.356049 7854.279785 504.36792 3470.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016286037 PEPMASS=341.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-methionine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)18-10-6-7-13(18)15(20)17-12(16(21)22)9-11-23-2/h1,12-13H,4-11H2,2H3,(H,17,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=RHOGOAFUKYYEEH-STQMWFEESA-N PUBMED=AP_222.mzML:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286037 SCANS=7528 53.43726 1124.619995 54.586121 1083.300049 55.096169 1149.109985 60.604038 1217.859985 61.011509 10903.299805 76.99762 1384.75 87.067139 1438.079956 90.977081 4206.169922 116.071404 1537.530029 121.065117 30173.169922 128.070709 20400.910156 132.474319 1462.75 138.091614 7182.140137 146.080719 1826.189941 152.920227 1731.359985 173.092194 6144.029785 176.07402 34294.761719 203.329132 1508.27002 204.959427 1714.680054 252.594345 1451.829956 293.150024 6624.540039 297.20108 1623.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016286039 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286039 SCANS=7529 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286041 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-aspartic acid (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)32-28(24(3)5-2)29(36)31-25(30(37)38)23-27(34)35/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=PNJKJRMKEVQTBS-ZXFPNEFBSA-N PUBMED=AP_222.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286041 SCANS=7530 50.37603 1407.47998 57.05788 1578.930054 61.44659 1664.47998 63.60009 1754.530029 86.097008 10052.799805 92.547897 3589.649902 132.102142 15138.780273 144.044418 2774.919922 157.101791 2651.370117 159.117569 2115.350098 161.132065 1937.300049 167.454926 2306.669922 188.03418 9311.709961 209.132217 6922.959961 211.147461 2831.379883 213.163467 4237.160156 214.144058 3112.550049 216.065567 7706.459961 227.14418 2526.050049 276.301086 2166.209961 315.278595 1881.650024 319.241943 11066.94043 337.251587 16660.589844 422.338287 2194.149902 454.16507 2279.389893 468.347076 39650.320312 486.356049 7854.279785 504.36792 3470.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016286043 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-methionine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)16-12(9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=YVBANYYCHDRZKO-SCVCMEIPSA-N PUBMED=AP_222.mzML:scan:2533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286043 SCANS=7531 54.69416 1503.77002 58.995621 1510.329956 59.10659 1379.930054 61.108059 1332.800049 71.073532 2709.73999 71.086327 3328.600098 74.006691 16186.120117 75.138451 1438.97998 76.022293 6928.419922 85.611679 1309.329956 87.026779 2353.330078 88.112694 29976.810547 102.00135 17043.039062 102.037598 4159.370117 104.053429 3922.23999 114.055237 2167.360107 124.639252 1286.390015 142.12265 3949.23999 143.118195 5052.850098 146.02713 55964.148438 148.042542 23433.769531 151.426575 1480.030029 172.875916 1457.949951 174.022156 6716.740234 174.094345 1742.98999 176.074158 1799.880005 189.105621 20667.490234 215.085571 2482.810059 217.10054 8302.099609 220.063812 92836.476562 222.951126 1588.849976 234.444092 1541.959961 261.126953 5887.330078 289.122955 2015.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016286045 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_222.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286045 SCANS=7532 56.04784 1499.030029 56.0504 25822.619141 61.01157 14695.209961 61.9669 1363.420044 62.606312 1254.880005 65.411423 1142.439941 68.709099 1182.689941 72.081177 1521.300049 74.024391 3210.870117 74.060783 1627.23999 74.810791 1306.540039 75.848717 1184.579956 87.026718 6922.720215 97.260643 1347.97998 102.055428 21675.949219 104.053307 118376.039062 104.777229 1537.310059 105.037361 1811.77002 133.031891 131826.59375 138.103149 1973.550049 140.033524 2120.5 150.058411 254270.765625 152.101395 2683.48999 158.044846 2237.72998 168.059189 2498.0 170.497314 1558.97998 176.163818 1605.150024 180.197342 1753.369995 298.100983 1436.890015 307.088165 1878.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016286047 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_222.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286047 SCANS=7533 57.01627 1089.119995 61.543411 1054.890015 74.006607 14943.370117 74.024437 1507.77002 86.097107 15135.259766 91.054916 8142.100098 92.016876 6995.430176 92.547157 1729.25 95.049767 3951.439941 100.88546 1406.959961 104.097153 1368.180054 105.978493 1617.52002 112.112411 2028.02002 117.99588 1909.869995 119.049423 15074.040039 120.011711 24992.759766 122.02742 3848.830078 123.044243 21488.849609 131.993744 2357.5 132.102188 12873.549805 136.00618 2809.110107 136.075775 76098.140625 144.013565 8659.179688 144.997604 3348.629883 147.043991 10819.070312 148.042587 10527.599609 151.984146 2653.030029 159.952438 2641.389893 164.001282 20477.460938 164.037506 2401.679932 165.054672 65605.828125 177.963409 3483.889893 177.998779 12452.790039 182.081146 66338.523438 192.032562 49901.851562 194.048309 13540.200195 205.994339 4190.580078 212.07692 1938.72998 214.091782 2839.149902 224.001999 2187.850098 240.232147 3039.709961 267.011597 2627.969971 267.047607 6304.629883 268.263794 3864.870117 274.187073 1601.569946 313.052612 3824.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286049 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-threonine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-FOGDFJRCSA-N PUBMED=AP_222.mzML:scan:2533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286049 SCANS=7534 54.69416 1503.77002 58.995621 1510.329956 59.10659 1379.930054 61.108059 1332.800049 71.073532 2709.73999 71.086327 3328.600098 74.006691 16186.120117 75.138451 1438.97998 76.022293 6928.419922 85.611679 1309.329956 87.026779 2353.330078 88.112694 29976.810547 102.00135 17043.039062 102.037598 4159.370117 104.053429 3922.23999 114.055237 2167.360107 124.639252 1286.390015 142.12265 3949.23999 143.118195 5052.850098 146.02713 55964.148438 148.042542 23433.769531 151.426575 1480.030029 172.875916 1457.949951 174.022156 6716.740234 174.094345 1742.98999 176.074158 1799.880005 189.105621 20667.490234 215.085571 2482.810059 217.10054 8302.099609 220.063812 92836.476562 222.951126 1588.849976 234.444092 1541.959961 261.126953 5887.330078 289.122955 2015.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016286051 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-methionine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H36N2O4S/c1-5-7-8-9-10-11-16(22)20-15(12-13-26-4)18(23)21-17(19(24)25)14(3)6-2/h14-15,17H,5-13H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t14-,15-,17-/m0/s1 INCHIAUX=QLQAETARZPQYEA-ZOBUZTSGSA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286051 SCANS=7535 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016286053 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-methionine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C19H36N2O4S/c1-5-6-7-8-9-10-17(22)20-15(11-12-26-4)18(23)21-16(19(24)25)13-14(2)3/h14-16H,5-13H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16+/m1/s1 INCHIAUX=XCXWSRCYBZZDHO-CVEARBPZSA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286053 SCANS=7536 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016286056 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_222.mzML:scan:2233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286056 SCANS=7537 55.11771 1610.640015 64.709137 1753.150024 65.039658 1634.800049 77.039581 4850.660156 86.097054 20726.509766 91.054779 41588.070312 91.060066 3297.050049 92.546883 2066.030029 93.070457 106052.203125 95.049713 19461.949219 99.080803 2414.01001 103.054703 62503.398438 105.045151 6515.779785 105.069763 2024.77002 107.049438 3309.97998 115.518898 1712.630005 118.065277 3729.600098 119.049171 7490.77002 121.065063 1525100.0 126.828087 1612.609985 135.044037 4221.970215 146.059921 29764.939453 147.044067 5923.52002 149.096176 80448.976562 149.108246 3959.350098 157.587158 1600.930054 163.062561 2665.72998 164.070557 648745.25 165.05455 35114.429688 174.090652 3297.040039 184.169693 18689.550781 192.101807 60441.929688 193.085968 174821.578125 201.19606 50073.730469 208.060364 112387.15625 226.070953 6122.310059 236.091644 1056134.75 254.102386 7959.029785 273.001556 1936.23999 282.133789 20594.25 299.270111 10877.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016286058 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_222.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286058 SCANS=7538 56.04784 1499.030029 56.0504 25822.619141 61.01157 14695.209961 61.9669 1363.420044 62.606312 1254.880005 65.411423 1142.439941 68.709099 1182.689941 72.081177 1521.300049 74.024391 3210.870117 74.060783 1627.23999 74.810791 1306.540039 75.848717 1184.579956 87.026718 6922.720215 97.260643 1347.97998 102.055428 21675.949219 104.053307 118376.039062 104.777229 1537.310059 105.037361 1811.77002 133.031891 131826.59375 138.103149 1973.550049 140.033524 2120.5 150.058411 254270.765625 152.101395 2683.48999 158.044846 2237.72998 168.059189 2498.0 170.497314 1558.97998 176.163818 1605.150024 180.197342 1753.369995 298.100983 1436.890015 307.088165 1878.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016286060 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_222.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286060 SCANS=7539 60.02705 1375.219971 76.989059 1766.76001 77.039307 3065.01001 79.05513 3034.850098 79.059799 1694.52002 91.055061 7878.5 93.070396 9514.209961 95.049698 4810.990234 103.047684 3070.899902 103.05468 74357.023438 107.049553 23958.470703 120.081078 1729303.875 121.064957 1635.859985 131.04921 53546.441406 148.075607 1885.339966 149.059769 51139.738281 165.9617 1815.329956 166.086288 1021429.5625 180.53714 1880.369995 288.076599 1983.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016286062 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_222.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286062 SCANS=7540 56.482632 1358.420044 59.080811 1337.339966 118.281502 1518.75 163.811111 1518.560059 188.068207 56175.628906 257.597382 1603.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016286064 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286064 SCANS=7541 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286066 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286066 SCANS=7542 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286068 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-leucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(23-28(34)35)29(36)32-26(30(37)38)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=QXIPFTKKWSHYIH-MRMKNCAQSA-N PUBMED=AP_222.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286068 SCANS=7543 50.37603 1407.47998 57.05788 1578.930054 61.44659 1664.47998 63.60009 1754.530029 86.097008 10052.799805 92.547897 3589.649902 132.102142 15138.780273 144.044418 2774.919922 157.101791 2651.370117 159.117569 2115.350098 161.132065 1937.300049 167.454926 2306.669922 188.03418 9311.709961 209.132217 6922.959961 211.147461 2831.379883 213.163467 4237.160156 214.144058 3112.550049 216.065567 7706.459961 227.14418 2526.050049 276.301086 2166.209961 315.278595 1881.650024 319.241943 11066.94043 337.251587 16660.589844 422.338287 2194.149902 454.16507 2279.389893 468.347076 39650.320312 486.356049 7854.279785 504.36792 3470.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016286070 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286070 SCANS=7544 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016286072 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286072 SCANS=7545 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286075 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286075 SCANS=7546 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286077 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_222.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286077 SCANS=7547 57.01627 1089.119995 61.543411 1054.890015 74.006607 14943.370117 74.024437 1507.77002 86.097107 15135.259766 91.054916 8142.100098 92.016876 6995.430176 92.547157 1729.25 95.049767 3951.439941 100.88546 1406.959961 104.097153 1368.180054 105.978493 1617.52002 112.112411 2028.02002 117.99588 1909.869995 119.049423 15074.040039 120.011711 24992.759766 122.02742 3848.830078 123.044243 21488.849609 131.993744 2357.5 132.102188 12873.549805 136.00618 2809.110107 136.075775 76098.140625 144.013565 8659.179688 144.997604 3348.629883 147.043991 10819.070312 148.042587 10527.599609 151.984146 2653.030029 159.952438 2641.389893 164.001282 20477.460938 164.037506 2401.679932 165.054672 65605.828125 177.963409 3483.889893 177.998779 12452.790039 182.081146 66338.523438 192.032562 49901.851562 194.048309 13540.200195 205.994339 4190.580078 212.07692 1938.72998 214.091782 2839.149902 224.001999 2187.850098 240.232147 3039.709961 267.011597 2627.969971 267.047607 6304.629883 268.263794 3864.870117 274.187073 1601.569946 313.052612 3824.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286079 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286079 SCANS=7548 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286081 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286081 SCANS=7549 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286083 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286083 SCANS=7550 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286085 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286085 SCANS=7551 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286087 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286087 SCANS=7552 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286089 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286089 SCANS=7553 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016286091 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_222.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286091 SCANS=7554 50.521351 1097.430054 50.861111 1049.890015 52.35096 1106.030029 58.473141 1170.680054 65.856506 1149.699951 70.062363 2230.02002 70.065948 31427.519531 72.14473 1154.550049 86.096786 1757.699951 90.055634 3761.129883 92.5541 1542.310059 109.808372 1377.680054 113.155121 1374.469971 116.070992 135264.140625 151.983704 1571.310059 153.580566 1360.540039 168.851212 1176.680054 184.210312 1476.140015 186.092224 2016.859985 186.204498 1240.459961 199.751328 1264.089966 232.027679 3295.419922 247.250748 1317.849976 252.675369 1501.719971 273.16394 1568.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016286093 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=HAJPXGRMBKMAOZ-ABRBJEARSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286093 SCANS=7555 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286096 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286096 SCANS=7556 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286098 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286098 SCANS=7557 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286100 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_222.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286100 SCANS=7558 55.055141 4269.430176 57.070759 9751.469727 57.197521 1283.380005 61.676392 1442.97998 68.64666 1618.699951 69.273567 1349.969971 70.066063 3652.790039 70.872177 1469.670044 75.532707 1350.47998 83.086227 3579.669922 85.308517 1655.420044 86.097038 2155.98999 92.127937 1602.170044 97.101562 1504.579956 98.984749 3257.810059 101.096474 9419.019531 116.070992 12474.589844 120.08094 1967.23999 125.00042 2094.040039 143.010483 4137.200195 144.080902 27687.310547 161.10762 2211.399902 199.072815 30126.269531 214.216904 2268.139893 273.454712 1804.02002 296.294189 3578.73999 299.161835 7157.169922 328.350922 1860.709961 381.319519 5128.600098 399.234741 6177.390137 399.380798 2532.22998 399.429108 39925.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016286102 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_222.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286102 SCANS=7559 55.055141 4269.430176 57.070759 9751.469727 57.197521 1283.380005 61.676392 1442.97998 68.64666 1618.699951 69.273567 1349.969971 70.066063 3652.790039 70.872177 1469.670044 75.532707 1350.47998 83.086227 3579.669922 85.308517 1655.420044 86.097038 2155.98999 92.127937 1602.170044 97.101562 1504.579956 98.984749 3257.810059 101.096474 9419.019531 116.070992 12474.589844 120.08094 1967.23999 125.00042 2094.040039 143.010483 4137.200195 144.080902 27687.310547 161.10762 2211.399902 199.072815 30126.269531 214.216904 2268.139893 273.454712 1804.02002 296.294189 3578.73999 299.161835 7157.169922 328.350922 1860.709961 381.319519 5128.600098 399.234741 6177.390137 399.380798 2532.22998 399.429108 39925.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016286104 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286104 SCANS=7560 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286106 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286106 SCANS=7561 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286109 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_222.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286109 SCANS=7562 60.02705 1375.219971 76.989059 1766.76001 77.039307 3065.01001 79.05513 3034.850098 79.059799 1694.52002 91.055061 7878.5 93.070396 9514.209961 95.049698 4810.990234 103.047684 3070.899902 103.05468 74357.023438 107.049553 23958.470703 120.081078 1729303.875 121.064957 1635.859985 131.04921 53546.441406 148.075607 1885.339966 149.059769 51139.738281 165.9617 1815.329956 166.086288 1021429.5625 180.53714 1880.369995 288.076599 1983.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016286111 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_222.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286111 SCANS=7563 56.482632 1358.420044 59.080811 1337.339966 118.281502 1518.75 163.811111 1518.560059 188.068207 56175.628906 257.597382 1603.619995 END IONS BEGIN IONS TITLE=CCMSLIB00016286113 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-leucine_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C19H36N2O4S/c1-5-6-7-8-9-10-17(22)20-16(13-14(2)3)18(23)21-15(19(24)25)11-12-26-4/h14-16H,5-13H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLOBHNCWIACCSM-HOTGVXAUSA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286113 SCANS=7564 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016286115 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_222.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286115 SCANS=7565 64.748909 1260.810059 69.070633 2129.149902 76.053513 1207.73999 84.044998 3338.01001 84.960289 3345.929932 86.097076 115301.6875 105.613449 1284.069946 107.356033 1603.329956 118.514107 1259.290039 120.839157 1183.300049 124.830597 1226.819946 132.102036 127894.601562 136.948318 1603.859985 140.033951 6446.189941 143.175369 1189.170044 151.626678 1200.810059 158.044983 8120.609863 161.458527 1620.290039 178.075226 1290.98999 206.069489 2481.26001 234.064987 6256.040039 267.569214 1472.589966 292.404724 1469.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016286117 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_222.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286117 SCANS=7566 55.055141 4269.430176 57.070759 9751.469727 57.197521 1283.380005 61.676392 1442.97998 68.64666 1618.699951 69.273567 1349.969971 70.066063 3652.790039 70.872177 1469.670044 75.532707 1350.47998 83.086227 3579.669922 85.308517 1655.420044 86.097038 2155.98999 92.127937 1602.170044 97.101562 1504.579956 98.984749 3257.810059 101.096474 9419.019531 116.070992 12474.589844 120.08094 1967.23999 125.00042 2094.040039 143.010483 4137.200195 144.080902 27687.310547 161.10762 2211.399902 199.072815 30126.269531 214.216904 2268.139893 273.454712 1804.02002 296.294189 3578.73999 299.161835 7157.169922 328.350922 1860.709961 381.319519 5128.600098 399.234741 6177.390137 399.380798 2532.22998 399.429108 39925.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016286119 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_222.mzML:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286119 SCANS=7567 51.722561 1055.219971 60.974129 1410.369995 61.772911 1097.280029 66.72802 1149.859985 71.086304 6784.850098 81.070831 2006.369995 91.054619 1811.76001 92.546593 1423.589966 93.070183 1515.869995 99.080902 2670.280029 106.796768 1480.719971 107.085876 1827.27002 117.06971 1708.97998 121.06498 39701.359375 144.08078 140375.109375 145.066406 1592.719971 147.116699 3296.530029 161.107117 7619.029785 164.070526 47493.808594 165.126785 1424.550049 165.768921 1348.72998 167.086227 1538.660034 195.165039 1792.98999 199.143173 2025.949951 262.143738 53967.851562 269.394135 1448.689941 283.316925 1543.02002 301.753174 1712.140015 305.940582 1533.219971 308.202759 1779.069946 325.152893 3314.719971 325.225616 7077.810059 325.326355 5108.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016286121 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_222.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286121 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286121 SCANS=7568 57.01627 1089.119995 61.543411 1054.890015 74.006607 14943.370117 74.024437 1507.77002 86.097107 15135.259766 91.054916 8142.100098 92.016876 6995.430176 92.547157 1729.25 95.049767 3951.439941 100.88546 1406.959961 104.097153 1368.180054 105.978493 1617.52002 112.112411 2028.02002 117.99588 1909.869995 119.049423 15074.040039 120.011711 24992.759766 122.02742 3848.830078 123.044243 21488.849609 131.993744 2357.5 132.102188 12873.549805 136.00618 2809.110107 136.075775 76098.140625 144.013565 8659.179688 144.997604 3348.629883 147.043991 10819.070312 148.042587 10527.599609 151.984146 2653.030029 159.952438 2641.389893 164.001282 20477.460938 164.037506 2401.679932 165.054672 65605.828125 177.963409 3483.889893 177.998779 12452.790039 182.081146 66338.523438 192.032562 49901.851562 194.048309 13540.200195 205.994339 4190.580078 212.07692 1938.72998 214.091782 2839.149902 224.001999 2187.850098 240.232147 3039.709961 267.011597 2627.969971 267.047607 6304.629883 268.263794 3864.870117 274.187073 1601.569946 313.052612 3824.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286123 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-threonine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-SCVCMEIPSA-N PUBMED=AP_222.mzML:scan:2533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286123 SCANS=7569 54.69416 1503.77002 58.995621 1510.329956 59.10659 1379.930054 61.108059 1332.800049 71.073532 2709.73999 71.086327 3328.600098 74.006691 16186.120117 75.138451 1438.97998 76.022293 6928.419922 85.611679 1309.329956 87.026779 2353.330078 88.112694 29976.810547 102.00135 17043.039062 102.037598 4159.370117 104.053429 3922.23999 114.055237 2167.360107 124.639252 1286.390015 142.12265 3949.23999 143.118195 5052.850098 146.02713 55964.148438 148.042542 23433.769531 151.426575 1480.030029 172.875916 1457.949951 174.022156 6716.740234 174.094345 1742.98999 176.074158 1799.880005 189.105621 20667.490234 215.085571 2482.810059 217.10054 8302.099609 220.063812 92836.476562 222.951126 1588.849976 234.444092 1541.959961 261.126953 5887.330078 289.122955 2015.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016286125 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_222.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286125 SCANS=7570 53.215359 1173.77002 63.753639 1298.790039 63.939201 1333.609985 76.002029 1450.579956 87.641747 1538.890015 95.060669 1727.939941 98.3992 1367.689941 99.044456 6987.700195 112.087486 2156.149902 116.050484 2094.530029 116.070908 3390.75 118.065407 2147.23999 121.065163 2543.629883 134.05983 2318.830078 144.034058 2574.73999 144.04451 26178.310547 155.773956 1546.869995 162.055206 3580.679932 188.034164 141033.0 192.842682 1435.890015 216.06546 97330.132812 234.075851 20739.380859 258.113251 2113.179932 296.228882 1886.25 349.238434 3800.800049 349.307556 4691.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016286127 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_222.mzML:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286127 SCANS=7571 51.722561 1055.219971 60.974129 1410.369995 61.772911 1097.280029 66.72802 1149.859985 71.086304 6784.850098 81.070831 2006.369995 91.054619 1811.76001 92.546593 1423.589966 93.070183 1515.869995 99.080902 2670.280029 106.796768 1480.719971 107.085876 1827.27002 117.06971 1708.97998 121.06498 39701.359375 144.08078 140375.109375 145.066406 1592.719971 147.116699 3296.530029 161.107117 7619.029785 164.070526 47493.808594 165.126785 1424.550049 165.768921 1348.72998 167.086227 1538.660034 195.165039 1792.98999 199.143173 2025.949951 262.143738 53967.851562 269.394135 1448.689941 283.316925 1543.02002 301.753174 1712.140015 305.940582 1533.219971 308.202759 1779.069946 325.152893 3314.719971 325.225616 7077.810059 325.326355 5108.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016286129 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_222.mzML:scan:3567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286129 SCANS=7572 53.770081 1700.630005 56.22023 2025.530029 58.51302 1864.369995 60.86813 1882.52002 62.76421 2044.199951 72.045013 3693.73999 74.097038 8193.889648 75.316116 2128.889893 75.925507 2147.02002 86.924377 2141.419922 88.112762 3933.679932 92.554207 7979.709961 100.076332 12333.120117 135.896515 2278.22998 142.122543 4280.169922 156.138779 3662.310059 170.153763 4688.680176 202.610428 2378.449951 266.935272 2341.959961 275.414093 2106.919922 336.325745 102608.25 350.339417 11456.860352 620.719482 2529.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016286131 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286131 SCANS=7573 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286134 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286134 SCANS=7574 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286136 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286136 SCANS=7575 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016286138 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286138 SCANS=7576 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286140 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286140 SCANS=7577 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286142 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_222.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286142 SCANS=7578 50.521351 1097.430054 50.861111 1049.890015 52.35096 1106.030029 58.473141 1170.680054 65.856506 1149.699951 70.062363 2230.02002 70.065948 31427.519531 72.14473 1154.550049 86.096786 1757.699951 90.055634 3761.129883 92.5541 1542.310059 109.808372 1377.680054 113.155121 1374.469971 116.070992 135264.140625 151.983704 1571.310059 153.580566 1360.540039 168.851212 1176.680054 184.210312 1476.140015 186.092224 2016.859985 186.204498 1240.459961 199.751328 1264.089966 232.027679 3295.419922 247.250748 1317.849976 252.675369 1501.719971 273.16394 1568.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016286144 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286144 SCANS=7579 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286146 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286146 SCANS=7580 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286148 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286148 SCANS=7581 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286150 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286150 SCANS=7582 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286152 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_222.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286152 SCANS=7583 50.388229 1230.089966 52.67099 1306.910034 58.78854 1263.540039 61.156078 1298.030029 63.186531 1372.02002 64.690933 1338.77002 65.886879 1526.689941 77.516159 1517.650024 84.081627 5980.25 86.097168 9100.19043 91.054878 19099.400391 95.050056 6640.950195 103.054909 1944.369995 119.049461 35376.121094 119.057358 2411.280029 121.065331 3630.639893 123.044296 59863.570312 130.086655 2677.52002 130.328705 1529.030029 132.10289 2311.23999 136.075775 196579.15625 147.044037 29224.890625 160.076172 2300.620117 165.054703 176174.78125 172.076355 3783.409912 175.053085 1972.689941 176.03714 2338.070068 182.081207 174651.953125 186.021927 1873.650024 189.10112 1843.119995 200.071701 3000.560059 204.032227 3584.51001 232.02684 2875.959961 247.044525 3297.97998 289.120972 7937.689941 299.105316 2478.449951 317.116028 20762.740234 346.177216 3040.409912 363.20343 6238.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016286154 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_222.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286154 SCANS=7584 58.31015 1144.569946 66.680771 1250.930054 81.082703 1557.290039 115.055 2910.429932 132.080673 3094.23999 135.667114 1294.959961 146.243073 1496.880005 148.07576 2807.790039 159.067795 2990.02002 160.075745 38155.738281 175.086563 4363.109863 188.10672 3693.620117 203.081314 32530.210938 213.469116 1352.589966 223.009659 1562.209961 231.112823 5832.930176 232.096893 17472.650391 268.208923 1654.140015 275.102814 7303.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016286156 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-glutamate (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C31H56N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)32-27(24-25(2)3)30(37)33-26(31(38)39)22-23-29(35)36/h11-12,25-27H,4-10,13-24H2,1-3H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/p-2/b12-11-/t26-,27-/m0/s1 INCHIAUX=FFPIMJQSWIDMPY-UAGPDWHCSA-L PUBMED=AP_222.mzML:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286156 SCANS=7585 55.05492 15386.759766 59.931881 8419.80957 67.054932 14489.379883 73.065353 21409.619141 78.75264 10334.629883 78.886589 10079.929688 80.289177 9390.620117 81.070374 36237.300781 86.01432 10764.799805 87.882408 9650.330078 88.112617 90624.257812 91.054832 30001.369141 93.070267 27015.960938 95.08606 62569.820312 103.214218 10864.669922 105.070061 53121.011719 107.085968 92600.867188 109.101418 29968.179688 115.075661 82392.882812 117.070107 27709.220703 119.085678 82958.460938 121.101463 35866.621094 123.081177 25309.480469 123.117332 19421.330078 131.085449 88963.40625 132.101852 46714.679688 133.100998 90210.179688 135.080353 10610.959961 135.11734 33777.121094 143.085403 38040.300781 145.101028 94607.523438 147.116684 100519.59375 149.132584 13297.040039 155.106644 22084.439453 157.101364 89235.90625 159.116608 138912.328125 161.132492 75341.960938 167.106384 14182.139648 169.101379 33482.710938 171.116898 50453.449219 173.132523 44997.890625 175.1483 25648.410156 183.117126 51662.839844 185.096756 16901.820312 185.132401 73017.328125 187.147797 47867.859375 189.162811 14329.330078 195.117401 14590.230469 197.132431 24522.179688 199.148193 94692.671875 201.163986 37330.21875 207.135925 12330.450195 209.132599 119574.242188 209.151917 15858.75 211.148438 65203.640625 213.163437 168108.421875 215.179291 30287.130859 221.153717 19765.070312 223.148056 24491.519531 225.163528 20767.919922 227.142929 110762.367188 227.178024 74642.703125 229.158173 31142.359375 237.163376 27886.519531 239.179642 45250.558594 241.15741 19450.460938 241.194901 48755.378906 243.173111 13443.299805 254.202942 18799.470703 259.169312 51999.441406 261.185211 40422.378906 273.185333 27439.880859 275.200775 41611.070312 277.193542 15609.679688 287.200256 22438.720703 295.206726 12197.799805 295.240692 26803.599609 319.241913 137276.625 337.252197 223504.65625 361.993317 12078.169922 369.278534 1708468.5 387.288208 121572.117188 441.296143 25225.550781 551.821289 14533.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016286158 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_222.mzML:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286158 SCANS=7586 51.722561 1055.219971 60.974129 1410.369995 61.772911 1097.280029 66.72802 1149.859985 71.086304 6784.850098 81.070831 2006.369995 91.054619 1811.76001 92.546593 1423.589966 93.070183 1515.869995 99.080902 2670.280029 106.796768 1480.719971 107.085876 1827.27002 117.06971 1708.97998 121.06498 39701.359375 144.08078 140375.109375 145.066406 1592.719971 147.116699 3296.530029 161.107117 7619.029785 164.070526 47493.808594 165.126785 1424.550049 165.768921 1348.72998 167.086227 1538.660034 195.165039 1792.98999 199.143173 2025.949951 262.143738 53967.851562 269.394135 1448.689941 283.316925 1543.02002 301.753174 1712.140015 305.940582 1533.219971 308.202759 1779.069946 325.152893 3314.719971 325.225616 7077.810059 325.326355 5108.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016286160 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286160 SCANS=7587 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286163 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286163 SCANS=7588 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286165 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286165 SCANS=7589 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286167 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_222.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286167 SCANS=7590 55.055099 6531.839844 56.050339 15830.599609 58.066051 11585.450195 60.619419 2007.109985 60.73138 1828.680054 64.400833 2253.540039 67.055206 2605.540039 68.050301 7157.549805 69.034286 5456.879883 70.065933 103597.15625 72.081581 29076.509766 74.02446 54442.371094 80.564903 2025.349976 80.602058 2105.72998 81.07045 4246.419922 82.065857 3271.120117 82.345444 2156.0 84.044991 3945.629883 84.081467 28595.609375 85.065842 2514.149902 92.547493 5111.439941 95.072807 2230.360107 96.044899 10655.919922 96.081337 6218.660156 96.209549 2296.379883 98.060577 22518.800781 98.096939 53558.929688 99.233124 1977.26001 100.112343 15632.780273 102.055428 105165.710938 108.081047 9676.389648 110.096817 218389.3125 114.055473 34510.730469 116.070961 232639.796875 124.075974 7103.060059 126.092033 2985.070068 128.070663 47900.660156 129.065842 7250.379883 130.086517 18107.150391 136.075699 8000.669922 138.127777 6375.569824 140.070572 2895.790039 142.06282 3198.51001 142.086334 330359.53125 144.101974 405623.59375 146.044754 16567.119141 152.348282 2560.51001 153.102264 194682.890625 154.086304 37426.839844 156.102463 3238.669922 157.096588 3408.219971 168.10231 3052.649902 169.096878 3480.340088 170.154312 4119.680176 174.075928 27908.779297 179.081512 79576.640625 181.133636 25706.060547 182.11763 114460.921875 197.092285 23417.720703 199.144104 82479.617188 199.159119 1336.589966 202.107864 13857.110352 225.123276 314741.125 227.139221 4435.009766 227.174896 15000.889648 271.165131 628985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016286169 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_222.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286169 SCANS=7591 70.065979 7967.990234 72.081459 3402.310059 74.024452 1663.910034 84.081093 1650.530029 92.547333 1576.579956 98.008667 1343.02002 98.09668 2892.030029 102.055527 7066.919922 110.09684 14068.790039 110.284698 1249.449951 114.055519 2010.22998 116.070999 16007.160156 128.070847 3883.26001 128.107269 5520.069824 130.0867 1897.199951 135.645874 1349.97998 140.093536 1302.140015 142.08638 18040.419922 144.101944 25003.109375 145.133728 5567.189941 146.04483 1335.52002 153.102005 11174.290039 154.086853 2610.949951 170.155045 3970.149902 179.081711 5131.47998 179.098251 2025.77002 181.133331 1589.560059 182.117401 5401.100098 194.562729 1421.469971 197.092636 1419.849976 198.185379 2713.850098 199.144562 4801.850098 225.123291 16657.300781 240.232758 2640.26001 271.165192 40187.421875 271.23999 2247.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286171 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_222.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286171 SCANS=7592 50.521351 1097.430054 50.861111 1049.890015 52.35096 1106.030029 58.473141 1170.680054 65.856506 1149.699951 70.062363 2230.02002 70.065948 31427.519531 72.14473 1154.550049 86.096786 1757.699951 90.055634 3761.129883 92.5541 1542.310059 109.808372 1377.680054 113.155121 1374.469971 116.070992 135264.140625 151.983704 1571.310059 153.580566 1360.540039 168.851212 1176.680054 184.210312 1476.140015 186.092224 2016.859985 186.204498 1240.459961 199.751328 1264.089966 232.027679 3295.419922 247.250748 1317.849976 252.675369 1501.719971 273.16394 1568.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016286173 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(15-11(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=GFMDONDCJDOUJO-AGROOBSYSA-N PUBMED=AP_222.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286173 SCANS=7593 57.452919 1189.52002 65.3722 1121.310059 71.049957 26541.210938 74.02446 2915.959961 90.977272 12115.759766 92.737846 1271.369995 101.071533 6670.100098 102.055527 13494.330078 117.415611 1578.77002 128.071304 1968.589966 130.086441 8444.669922 136.343857 1465.469971 153.102448 30748.820312 171.11293 14383.650391 172.096527 2629.040039 173.092407 2124.340088 185.534363 1223.829956 197.092117 7428.5 200.128098 4725.759766 215.101471 7197.879883 220.934891 3656.370117 243.133942 25212.789062 243.157394 2500.780029 248.087158 2220.389893 271.165863 3021.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286175 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-isoleucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=DWPKBDNBNDPSPW-ZXFPNEFBSA-N PUBMED=AP_222.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286175 SCANS=7594 50.37603 1407.47998 57.05788 1578.930054 61.44659 1664.47998 63.60009 1754.530029 86.097008 10052.799805 92.547897 3589.649902 132.102142 15138.780273 144.044418 2774.919922 157.101791 2651.370117 159.117569 2115.350098 161.132065 1937.300049 167.454926 2306.669922 188.03418 9311.709961 209.132217 6922.959961 211.147461 2831.379883 213.163467 4237.160156 214.144058 3112.550049 216.065567 7706.459961 227.14418 2526.050049 276.301086 2166.209961 315.278595 1881.650024 319.241943 11066.94043 337.251587 16660.589844 422.338287 2194.149902 454.16507 2279.389893 468.347076 39650.320312 486.356049 7854.279785 504.36792 3470.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016286178 PEPMASS=389.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-isoleucine_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C19H36N2O4S/c1-5-7-8-9-10-11-16(22)21-17(14(3)6-2)18(23)20-15(19(24)25)12-13-26-4/h14-15,17H,5-13H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15+,17-/m1/s1 INCHIAUX=TYCYBZOZCYFLAD-HLLBOEOZSA-N PUBMED=AP_222.mzML:scan:3041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286178 SCANS=7595 54.47094 1327.030029 60.638699 1377.339966 64.203743 1407.73999 70.146103 1654.800049 71.121361 1340.0 74.006607 7277.419922 74.097054 6884.790039 88.112747 14839.080078 90.971184 1405.469971 121.065041 1699.23999 127.111923 1831.01001 129.745071 1495.98999 144.080444 9610.620117 145.083817 3355.360107 148.042725 55648.839844 158.037003 1429.180054 189.105408 3471.0 217.100983 1869.920044 274.145813 12037.910156 298.89325 1670.630005 302.141907 3357.379883 343.222076 2478.0 389.264679 4387.740234 389.312103 3586.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016286180 PEPMASS=553.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)[O-] INCHI=InChI=1S/C31H56N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)32-26(30(36)37)23-24-28(35)33-29(31(38)39)25(3)5-2/h12-13,25-26,29H,4-11,14-24H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)/p-1/b13-12-/t25-,26-,29-/m0/s1 INCHIAUX=WQFGHXYXNNTEQY-ALEOJHDASA-M PUBMED=AP_222.mzML:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286180 SCANS=7596 55.05492 15386.759766 59.931881 8419.80957 67.054932 14489.379883 73.065353 21409.619141 78.75264 10334.629883 78.886589 10079.929688 80.289177 9390.620117 81.070374 36237.300781 86.01432 10764.799805 87.882408 9650.330078 88.112617 90624.257812 91.054832 30001.369141 93.070267 27015.960938 95.08606 62569.820312 103.214218 10864.669922 105.070061 53121.011719 107.085968 92600.867188 109.101418 29968.179688 115.075661 82392.882812 117.070107 27709.220703 119.085678 82958.460938 121.101463 35866.621094 123.081177 25309.480469 123.117332 19421.330078 131.085449 88963.40625 132.101852 46714.679688 133.100998 90210.179688 135.080353 10610.959961 135.11734 33777.121094 143.085403 38040.300781 145.101028 94607.523438 147.116684 100519.59375 149.132584 13297.040039 155.106644 22084.439453 157.101364 89235.90625 159.116608 138912.328125 161.132492 75341.960938 167.106384 14182.139648 169.101379 33482.710938 171.116898 50453.449219 173.132523 44997.890625 175.1483 25648.410156 183.117126 51662.839844 185.096756 16901.820312 185.132401 73017.328125 187.147797 47867.859375 189.162811 14329.330078 195.117401 14590.230469 197.132431 24522.179688 199.148193 94692.671875 201.163986 37330.21875 207.135925 12330.450195 209.132599 119574.242188 209.151917 15858.75 211.148438 65203.640625 213.163437 168108.421875 215.179291 30287.130859 221.153717 19765.070312 223.148056 24491.519531 225.163528 20767.919922 227.142929 110762.367188 227.178024 74642.703125 229.158173 31142.359375 237.163376 27886.519531 239.179642 45250.558594 241.15741 19450.460938 241.194901 48755.378906 243.173111 13443.299805 254.202942 18799.470703 259.169312 51999.441406 261.185211 40422.378906 273.185333 27439.880859 275.200775 41611.070312 277.193542 15609.679688 287.200256 22438.720703 295.206726 12197.799805 295.240692 26803.599609 319.241913 137276.625 337.252197 223504.65625 361.993317 12078.169922 369.278534 1708468.5 387.288208 121572.117188 441.296143 25225.550781 551.821289 14533.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016286182 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_222.mzML:scan:2233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286182 SCANS=7597 55.11771 1610.640015 64.709137 1753.150024 65.039658 1634.800049 77.039581 4850.660156 86.097054 20726.509766 91.054779 41588.070312 91.060066 3297.050049 92.546883 2066.030029 93.070457 106052.203125 95.049713 19461.949219 99.080803 2414.01001 103.054703 62503.398438 105.045151 6515.779785 105.069763 2024.77002 107.049438 3309.97998 115.518898 1712.630005 118.065277 3729.600098 119.049171 7490.77002 121.065063 1525100.0 126.828087 1612.609985 135.044037 4221.970215 146.059921 29764.939453 147.044067 5923.52002 149.096176 80448.976562 149.108246 3959.350098 157.587158 1600.930054 163.062561 2665.72998 164.070557 648745.25 165.05455 35114.429688 174.090652 3297.040039 184.169693 18689.550781 192.101807 60441.929688 193.085968 174821.578125 201.19606 50073.730469 208.060364 112387.15625 226.070953 6122.310059 236.091644 1056134.75 254.102386 7959.029785 273.001556 1936.23999 282.133789 20594.25 299.270111 10877.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016286184 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_222.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286184 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286184 SCANS=7598 56.04784 1499.030029 56.0504 25822.619141 61.01157 14695.209961 61.9669 1363.420044 62.606312 1254.880005 65.411423 1142.439941 68.709099 1182.689941 72.081177 1521.300049 74.024391 3210.870117 74.060783 1627.23999 74.810791 1306.540039 75.848717 1184.579956 87.026718 6922.720215 97.260643 1347.97998 102.055428 21675.949219 104.053307 118376.039062 104.777229 1537.310059 105.037361 1811.77002 133.031891 131826.59375 138.103149 1973.550049 140.033524 2120.5 150.058411 254270.765625 152.101395 2683.48999 158.044846 2237.72998 168.059189 2498.0 170.497314 1558.97998 176.163818 1605.150024 180.197342 1753.369995 298.100983 1436.890015 307.088165 1878.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016286186 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_222.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286186 SCANS=7599 64.748909 1260.810059 69.070633 2129.149902 76.053513 1207.73999 84.044998 3338.01001 84.960289 3345.929932 86.097076 115301.6875 105.613449 1284.069946 107.356033 1603.329956 118.514107 1259.290039 120.839157 1183.300049 124.830597 1226.819946 132.102036 127894.601562 136.948318 1603.859985 140.033951 6446.189941 143.175369 1189.170044 151.626678 1200.810059 158.044983 8120.609863 161.458527 1620.290039 178.075226 1290.98999 206.069489 2481.26001 234.064987 6256.040039 267.569214 1472.589966 292.404724 1469.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016286188 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_226.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286188 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286188 SCANS=7600 55.72411 1707.219971 57.231339 1848.01001 58.066002 6401.839844 65.039352 2030.73999 72.081528 3062.149902 74.060822 2607.139893 74.431557 1482.47998 76.375031 1521.619995 77.039543 2690.040039 80.945763 2030.0 84.081429 7029.22998 85.076599 1886.130005 85.728554 1584.640015 86.097069 61959.78125 88.469009 1534.869995 91.054802 106417.882812 95.049698 49335.761719 95.059914 2167.669922 103.054604 6470.419922 107.049606 6546.259766 109.065224 6429.470215 111.09211 4361.390137 116.966637 11945.69043 118.065529 8495.219727 119.049423 232537.0625 121.065102 10317.080078 123.044273 344890.28125 131.953644 1606.089966 136.075745 1058755.375 137.059357 3472.469971 137.988739 3131.330078 139.982025 2421.550049 141.997604 4737.959961 144.065796 3363.040039 147.044067 160467.921875 153.997955 4163.399902 165.054657 813412.875 167.105469 3251.669922 168.112839 5333.120117 172.008255 163964.46875 173.987747 4120.859863 182.081192 616924.3125 182.165283 44214.078125 186.023773 4221.029785 186.995544 3594.0 200.003265 149625.859375 210.160004 202213.390625 223.018585 3489.149902 227.051605 3298.449951 237.122513 15602.75 255.045517 5585.5 255.134247 4243.319824 255.217728 77680.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016286190 PEPMASS=612.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H53N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(39)37-30(25-33(40)41)34(42)38-31(35(43)44)24-27-26-36-29-22-20-19-21-28(27)29/h9-10,19-22,26,30-31,36H,2-8,11-18,23-25H2,1H3,(H,37,39)(H,38,42)(H,40,41)(H,43,44)/b10-9-/t30-,31-/m0/s1 INCHIAUX=BIYUTUJPMIGUCP-GVOYRSELSA-N PUBMED=AP_226.mzML:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286190 SCANS=7601 71.423103 1891.890015 79.054878 2184.290039 81.070511 4575.47998 85.566757 2060.77002 92.554253 4158.410156 93.07019 6265.879883 95.086052 6331.359863 100.076286 5912.810059 105.070229 6154.25 107.085876 6608.310059 109.101807 4216.200195 117.070511 2812.97998 118.065063 6019.279785 119.085793 9345.169922 121.101646 4819.399902 123.080498 4174.910156 125.095863 2653.780029 130.064789 10982.570312 131.085846 7151.060059 132.0811 7586.419922 133.10144 7828.609863 135.116913 5184.009766 142.076874 2326.75 143.085434 6688.879883 144.08075 14329.780273 145.101288 9008.639648 146.060059 53264.179688 147.116776 4760.160156 155.086243 4144.779785 157.100174 14360.070312 157.814667 2227.98999 159.091629 46043.769531 159.117386 13439.629883 160.075455 2312.590088 169.101074 8218.009766 170.059982 5906.859863 171.116516 10387.299805 173.132568 4256.970215 177.127365 3143.090088 183.117004 6016.080078 185.131714 7798.72998 187.111984 3639.709961 187.1474 4545.330078 188.070587 187138.734375 189.127396 2842.27002 194.108109 2699.370117 195.116318 6114.859863 197.132629 4444.399902 199.148651 13158.419922 201.162689 3899.929932 205.097153 112566.40625 209.13237 38577.171875 211.147644 12070.150391 213.163406 14898.44043 223.148102 9703.379883 225.163452 10471.849609 227.142776 17469.210938 227.178589 10280.830078 229.158493 6638.100098 237.163406 7663.27002 239.17981 4215.52002 241.158478 5878.850098 241.195175 4598.740234 243.174255 4482.790039 249.164062 2864.459961 255.174347 5426.290039 263.178925 5315.759766 277.19342 3002.280029 281.188629 3023.51001 287.139709 6933.140137 293.22641 5024.910156 295.205658 14351.129883 295.242523 6111.75 309.257812 4727.25 317.128571 2676.189941 319.241852 47319.539062 337.252167 106448.046875 355.262085 5071.009766 495.335114 8575.820312 523.33313 3912.360107 541.342224 177396.890625 559.35321 27333.199219 577.360962 6827.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016286193 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)20-13(7-3-5-9-18)16(23)21-14(17(24)25)8-4-6-10-19/h12-14H,3-11,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=FJEMJNNLOCCPCM-KBPBESRZSA-N PUBMED=AP_226.mzML:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286193 SCANS=7602 55.077492 1636.890015 56.050331 1430.77002 57.223282 1591.089966 58.063549 1767.550049 58.06601 12854.94043 58.73243 1525.430054 65.296944 1707.410034 69.070648 17631.009766 72.081512 2517.600098 74.024384 17190.25 84.081322 2158.889893 86.060806 8811.75 86.097023 68979.617188 88.040176 2370.399902 102.055367 186326.921875 103.085861 1808.550049 103.123322 30721.439453 112.07579 16576.599609 113.107742 8037.22998 114.12809 21307.470703 116.070679 3176.070068 120.182167 1976.430054 128.538055 1747.0 129.102356 106864.351562 130.049347 1863.310059 130.086319 93120.453125 141.101974 7318.200195 158.117538 815643.4375 169.133087 5068.52002 171.149338 5258.779785 174.16008 26705.359375 186.234848 2288.870117 195.141663 2388.399902 197.128525 17722.130859 234.957642 2119.620117 242.185791 5183.850098 243.17012 555043.25 269.1492 3629.429932 270.21759 2619.139893 288.227844 1006441.9375 314.206635 12282.110352 359.264648 52319.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016286195 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)29-22-17-19-24(29)27(32)30-23-18-20-25(30)28(33)34/h24-25H,2-23H2,1H3,(H,33,34)/t24-,25-/m0/s1 INCHIAUX=KWDHWYGXEBNULQ-DQEYMECFSA-N PUBMED=AP_226.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286195 SCANS=7603 52.505959 1673.75 56.396252 1796.5 58.329639 1663.069946 62.89114 2354.060059 69.07048 2803.830078 70.995209 1677.430054 73.389633 1878.880005 79.054909 2126.919922 81.070557 4448.160156 83.603317 1739.97998 84.081367 6624.430176 86.097023 90925.382812 88.470467 1669.660034 89.157837 1613.589966 91.055 3094.530029 93.070343 4625.950195 95.086113 6567.169922 103.123352 27762.310547 105.070168 9093.629883 107.085861 10168.820312 109.101547 4295.640137 112.076347 2268.909912 119.085953 8232.830078 121.101486 4599.129883 129.069504 2692.459961 129.102676 3180.399902 131.085907 8028.75 133.101624 6624.350098 135.11702 3850.820068 143.085358 9850.480469 145.100922 9960.049805 147.116776 7656.629883 155.085754 3957.889893 157.101074 14085.870117 159.116608 17772.289062 161.132172 9252.959961 169.101135 16513.210938 171.116623 26534.189453 173.132523 15160.160156 175.148163 5038.189941 181.101715 2310.189941 183.117172 4948.990234 185.132217 17180.259766 187.148132 13297.830078 195.116638 12322.75 197.132706 14667.169922 199.147736 15152.429688 201.162979 3885.030029 209.132217 4174.910156 211.148224 8292.740234 213.127365 23882.289062 213.16246 15473.929688 215.142929 8068.720215 223.148361 6162.189941 225.163513 9730.629883 227.142807 4170.089844 227.179153 4510.0 229.15976 6514.100098 239.179138 2485.899902 241.158417 7267.089844 242.870865 2236.97998 249.163895 5391.430176 253.158951 2587.429932 253.195328 4345.459961 263.180725 2964.110107 265.197113 3363.409912 267.174164 3952.929932 279.210449 23705.609375 281.194672 4198.439941 281.225891 100243.226562 295.243103 5802.359863 299.237 7540.220215 305.22644 24016.710938 305.258942 3290.48999 309.324463 2250.300049 315.704102 2084.709961 323.236572 54981.640625 323.272644 3890.48999 407.340607 2876.949951 408.325348 10299.959961 425.35202 115266.828125 443.301422 4433.209961 443.363129 90289.171875 461.373444 67293.828125 479.384003 489868.65625 481.617096 2058.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286197 PEPMASS=479.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)29-22-17-19-24(29)27(32)30-23-18-20-25(30)28(33)34/h24-25H,2-23H2,1H3,(H,33,34)/t24-,25-/m0/s1 INCHIAUX=KWDHWYGXEBNULQ-DQEYMECFSA-N PUBMED=AP_226.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286197 SCANS=7604 52.90696 1425.900024 61.050941 1619.390015 64.748489 1668.189941 68.167023 1475.069946 72.081558 23980.380859 79.054893 2123.23999 89.107971 3053.129883 98.060364 2122.459961 99.755219 1666.959961 118.718063 1706.079956 119.085518 1960.369995 121.101143 2340.48999 126.091278 2312.719971 128.10672 4440.609863 131.8255 1669.790039 133.101334 2512.02002 145.10144 2661.139893 154.122772 5682.22998 157.100449 2207.77002 159.116776 4036.030029 171.116669 2099.879883 185.133377 2964.429932 199.148026 4057.199951 209.132782 6929.629883 211.148636 2854.820068 213.164185 5531.490234 227.143234 3409.98999 227.177872 2495.219971 239.18042 2401.169922 293.225769 4281.620117 295.240784 2468.439941 319.242554 4527.390137 337.252838 6429.069824 408.32663 22740.599609 425.352905 33737.039062 426.338593 2417.620117 443.364502 20774.019531 461.373688 17930.580078 479.38443 151464.5 482.217072 2278.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016286199 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-aspartate_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C25H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(28)26-20(24(30)31)19-23(29)27-18-15-16-21(27)25(32)33/h20-21H,2-19H2,1H3,(H,26,28)(H,30,31)(H,32,33)/p-1/t20-,21-/m0/s1 INCHIAUX=MCMVZXOECHWMFD-SFTDATJTSA-M PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286199 SCANS=7605 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286201 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=GHJAVEOAJPIQCK-ZHQVELSSSA-N PUBMED=AP_226.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286201 SCANS=7606 60.40543 1586.280029 62.339279 1637.540039 69.07058 3581.300049 71.489632 1561.189941 81.070633 1893.01001 84.081238 4548.100098 86.097107 66919.929688 86.102364 3571.570068 92.547371 2378.169922 95.086166 4511.709961 100.076424 2882.719971 101.689041 1721.48999 103.123413 12223.740234 105.070358 4913.259766 107.085876 4478.700195 112.076477 3772.959961 112.440964 1619.780029 119.085899 6498.069824 120.274094 2326.310059 121.101799 2160.25 121.90152 1884.829956 123.08078 2964.050049 124.835991 1694.26001 131.085983 5296.850098 133.101196 6126.700195 143.085159 2281.350098 145.101471 4638.890137 147.079651 1989.329956 147.117065 2790.050049 157.101273 7314.609863 159.11705 7708.169922 161.132446 2925.27002 168.138306 7755.560059 169.100708 2333.01001 171.116974 7110.549805 181.102295 1888.920044 183.116608 4386.839844 185.132568 4166.490234 185.165298 5577.950195 197.133621 2253.899902 199.14888 5339.990234 209.132538 8323.230469 211.147583 5481.410156 213.1633 9707.669922 223.147903 2344.110107 225.16362 3432.820068 227.143402 6538.850098 227.179367 5296.640137 237.163757 2070.209961 239.179962 2525.379883 241.194855 3736.790039 263.180298 2267.310059 276.648926 1822.920044 295.24353 2525.379883 319.242218 7258.509766 319.590973 2050.26001 337.251526 9627.679688 422.339783 5451.370117 439.368378 70819.84375 457.378387 33689.128906 475.38974 32364.220703 493.400085 216659.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016286203 PEPMASS=559.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C32H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(35)33-27(31(37)38)23-24-30(36)34-28(32(39)40)25-26-20-17-16-18-21-26/h9-10,16-18,20-21,27-28H,2-8,11-15,19,22-25H2,1H3,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/p-1/b10-9-/t27-,28-/m0/s1 INCHIAUX=MPKXQYUAZSEYSN-XODFVHPTSA-M PUBMED=AP_226.mzML:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286203 SCANS=7607 57.376301 1657.52002 69.631859 1988.699951 72.299782 2006.77002 80.757874 1840.969971 86.087471 1853.280029 93.070213 2260.540039 95.086014 2913.909912 105.070038 2735.070068 111.927544 2073.649902 119.085564 5247.890137 120.081001 29214.509766 121.101471 2538.350098 131.049805 1901.599976 131.57341 1967.209961 133.101196 3053.02002 133.744247 1850.26001 143.085434 3172.840088 145.100906 7274.700195 147.117203 4065.51001 148.17894 2133.26001 155.085327 2304.77002 157.101028 4669.350098 159.116852 8095.470215 161.13208 3190.330078 166.086044 35662.460938 167.416199 1977.119995 169.101135 9447.009766 171.116486 13239.009766 173.132401 5166.330078 178.816727 1778.719971 183.116806 2772.149902 185.132233 8431.879883 187.147995 3114.820068 189.416855 1982.26001 195.116425 4725.140137 197.13295 6102.25 199.148071 5396.549805 209.132599 3888.0 211.148911 4155.549805 213.126877 8506.410156 213.163681 11296.320312 215.143112 4302.459961 223.146637 2436.169922 225.163086 3642.77002 227.143311 2451.52002 229.160156 3894.26001 237.164886 2583.899902 239.179367 2802.01001 241.1586 4635.649902 263.178864 3292.560059 267.173981 2606.600098 279.211212 8841.549805 281.193237 2624.629883 281.226105 50390.289062 290.347107 2016.189941 295.242157 3879.810059 299.234589 2869.48999 305.22641 14238.009766 323.236755 70987.023438 341.247681 6613.970215 414.910553 2148.300049 434.434509 2179.0 469.417358 2476.159912 488.315277 60523.390625 506.327301 18122.660156 524.337891 13273.419922 542.346863 4061.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286205 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_226.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286205 SCANS=7608 51.03186 8771.769531 56.199039 8356.429688 59.01025 8165.25 63.52684 8072.040039 65.593987 10097.55957 71.086342 550700.8125 73.029053 40598.320312 74.006767 61947.441406 74.024406 127274.6875 76.022247 18241.960938 81.865547 8448.469727 88.039757 32230.980469 92.017082 26597.210938 92.554817 12822.0 96.033249 13165.959961 97.065521 19699.349609 99.080963 190951.875 102.98497 49037.300781 104.489777 8748.5 105.000961 22345.150391 105.858719 8715.629883 116.107529 11354.360352 120.011688 337585.96875 120.995644 503030.53125 122.027321 555519.0 124.112282 152460.4375 131.993896 39033.5 136.97229 45611.640625 145.019333 9770.259766 148.390717 8383.259766 151.983505 765355.5625 153.999115 215106.265625 168.101974 144794.796875 172.07901 143174.6875 177.99913 125043.640625 186.112534 86457.921875 191.187027 9647.889648 195.025848 132920.625 205.995667 10813.410156 218.084518 3860427.25 220.100021 401304.15625 223.020096 19507.410156 224.004684 20901.150391 241.031021 1230145.0 293.099396 59578.351562 314.070404 10964.320312 321.041321 10238.330078 339.104095 144485.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016286207 PEPMASS=361.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_226.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286207 SCANS=7609 58.748859 1152.219971 64.780548 1334.349976 79.524147 1469.579956 84.081223 1395.52002 110.021957 1795.829956 110.071938 1663.849976 115.718712 1542.51001 129.138336 1535.219971 137.395264 1483.959961 141.993668 4481.149902 144.080826 4673.22998 145.084244 3597.629883 160.075989 6861.399902 175.981552 6519.160156 199.981186 1733.339966 203.29306 1646.069946 208.094162 25153.359375 229.766632 1651.630005 240.027405 2013.599976 240.066376 23334.509766 242.083328 2181.560059 263.013 21624.740234 272.04126 1948.160034 274.05368 4821.109863 316.064697 12606.910156 344.214325 7633.299805 361.085999 74771.632812 361.198425 5594.459961 361.241882 13251.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016286209 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(22-26(33)34)28(35)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/p-1/b12-11-/t24-,27-/m0/s1 INCHIAUX=RQFHPRPESJBXAR-BPLKABRVSA-M PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286209 SCANS=7610 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286212 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(22-26(33)34)28(35)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/p-1/b12-11-/t24-,27-/m0/s1 INCHIAUX=RQFHPRPESJBXAR-BPLKABRVSA-M PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286212 SCANS=7611 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286214 PEPMASS=465.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(30)28-23-26(31)29-22-19-20-24(29)27(32)33/h9-10,24H,2-8,11-23H2,1H3,(H,28,30)(H,32,33)/b10-9-/t24-/m0/s1 INCHIAUX=IREOIISGGOHDDP-DHSLYTQISA-N PUBMED=AP_226.mzML:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286214 SCANS=7612 69.435638 1525.040039 70.065758 2142.280029 72.081543 49924.289062 76.133392 1602.829956 79.054779 2223.699951 81.070488 3580.77002 82.870773 1969.900024 89.107933 10098.830078 91.05455 1866.550049 92.547798 2765.27002 93.070213 5098.609863 95.086166 3971.100098 98.060204 2031.469971 103.189529 1756.72998 104.244034 1670.709961 105.070282 6848.720215 107.085861 8310.820312 109.101471 2081.169922 115.087013 2990.699951 119.085739 8213.219727 121.101303 5941.600098 131.085602 4212.939941 133.101181 7726.290039 135.116913 4429.470215 140.106812 3120.899902 143.085678 3952.709961 145.101257 9724.570312 147.117004 7639.859863 155.085846 4559.5 157.101395 6546.910156 159.116852 9569.900391 161.132202 4809.569824 169.101456 12756.620117 171.116913 18351.080078 173.132111 12693.099609 181.101288 2849.399902 183.116959 6120.600098 185.132462 12704.30957 187.147781 6690.540039 195.115891 10875.490234 197.132187 12264.280273 199.147614 10339.0 201.163025 4755.759766 209.132645 3921.060059 211.148361 5805.120117 211.180191 2204.47998 213.127594 16859.189453 213.162704 10477.459961 215.141571 3840.899902 223.148605 5357.580078 225.164093 5159.049805 227.14212 2935.949951 227.179977 4014.330078 229.158356 2365.370117 233.314545 2032.380005 235.147903 2150.909912 237.165359 3268.840088 239.17952 3066.98999 241.1586 4052.280029 249.164352 2541.550049 253.195084 2928.280029 263.179901 3893.800049 265.196716 3319.919922 279.210724 19035.369141 281.226074 78820.507812 297.220825 2731.219971 299.237213 7929.220215 305.226196 15444.379883 323.237122 31057.929688 394.310699 36177.410156 411.336792 59306.671875 412.32074 12419.080078 429.347504 74431.3125 430.332184 5594.339844 447.357819 62143.089844 465.368408 336922.125 END IONS BEGIN IONS TITLE=CCMSLIB00016286216 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-aspartic acid (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)32-28(24(3)5-2)29(36)31-25(30(37)38)23-27(34)35/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/b13-12-/t24-,25+,28-/m1/s1 INCHIAUX=PNJKJRMKEVQTBS-DKUCOZBUSA-N PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286216 SCANS=7613 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286218 PEPMASS=598.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C34H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(38)36-29(22-23-32(39)40)33(41)37-30(34(42)43)24-26-25-35-28-20-18-17-19-27(26)28/h9-10,17-20,25,29-30,35H,2-8,11-16,21-24H2,1H3,(H,36,38)(H,37,41)(H,39,40)(H,42,43)/p-1/b10-9-/t29-,30-/m0/s1 INCHIAUX=OYEAQBWTJAWSMK-PYTLONBYSA-M PUBMED=AP_226.mzML:scan:2615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286218 SCANS=7614 50.62114 1808.670044 51.075241 1758.670044 61.669659 2315.639893 65.127731 1792.040039 73.618057 1820.189941 93.070389 2394.320068 95.085983 2750.580078 100.159943 1744.109985 105.070572 2500.300049 107.086037 3090.22998 119.085983 2073.01001 124.859413 2312.439941 143.085938 2818.199951 145.101334 3971.709961 146.059784 9859.280273 147.117126 2896.860107 154.494415 1958.050049 157.101944 4707.450195 159.091629 8299.610352 161.131577 2797.659912 169.101059 6598.569824 171.116821 8382.709961 183.116989 2811.439941 185.132126 5687.790039 187.147034 2704.310059 188.070801 40641.578125 195.117355 4858.720215 197.132416 6461.390137 199.149292 4758.470215 201.162857 2465.050049 205.096985 24029.880859 209.131622 4954.560059 211.147812 4132.359863 213.126999 6922.899902 213.163773 6136.839844 215.143417 5203.759766 223.148102 4818.189941 225.163986 3497.050049 241.158646 4454.75 265.194977 5006.22998 267.173218 3560.850098 268.551788 2163.22998 279.210175 10037.889648 281.194183 3159.01001 281.226227 31765.449219 299.237152 2734.820068 305.226898 11265.070312 323.236694 51784.148438 340.259277 1977.959961 341.245789 5450.27002 351.770782 1947.72998 488.293182 2409.639893 527.327209 41329.539062 545.338745 19752.699219 563.347595 14932.799805 578.888611 2294.02002 581.356995 4027.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016286220 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,32)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=SVFFWULOSFRSLI-HEWLLZEPSA-N PUBMED=AP_226.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286220 SCANS=7615 52.505959 1673.75 56.396252 1796.5 58.329639 1663.069946 62.89114 2354.060059 69.07048 2803.830078 70.995209 1677.430054 73.389633 1878.880005 79.054909 2126.919922 81.070557 4448.160156 83.603317 1739.97998 84.081367 6624.430176 86.097023 90925.382812 88.470467 1669.660034 89.157837 1613.589966 91.055 3094.530029 93.070343 4625.950195 95.086113 6567.169922 103.123352 27762.310547 105.070168 9093.629883 107.085861 10168.820312 109.101547 4295.640137 112.076347 2268.909912 119.085953 8232.830078 121.101486 4599.129883 129.069504 2692.459961 129.102676 3180.399902 131.085907 8028.75 133.101624 6624.350098 135.11702 3850.820068 143.085358 9850.480469 145.100922 9960.049805 147.116776 7656.629883 155.085754 3957.889893 157.101074 14085.870117 159.116608 17772.289062 161.132172 9252.959961 169.101135 16513.210938 171.116623 26534.189453 173.132523 15160.160156 175.148163 5038.189941 181.101715 2310.189941 183.117172 4948.990234 185.132217 17180.259766 187.148132 13297.830078 195.116638 12322.75 197.132706 14667.169922 199.147736 15152.429688 201.162979 3885.030029 209.132217 4174.910156 211.148224 8292.740234 213.127365 23882.289062 213.16246 15473.929688 215.142929 8068.720215 223.148361 6162.189941 225.163513 9730.629883 227.142807 4170.089844 227.179153 4510.0 229.15976 6514.100098 239.179138 2485.899902 241.158417 7267.089844 242.870865 2236.97998 249.163895 5391.430176 253.158951 2587.429932 253.195328 4345.459961 263.180725 2964.110107 265.197113 3363.409912 267.174164 3952.929932 279.210449 23705.609375 281.194672 4198.439941 281.225891 100243.226562 295.243103 5802.359863 299.237 7540.220215 305.22644 24016.710938 305.258942 3290.48999 309.324463 2250.300049 315.704102 2084.709961 323.236572 54981.640625 323.272644 3890.48999 407.340607 2876.949951 408.325348 10299.959961 425.35202 115266.828125 443.301422 4433.209961 443.363129 90289.171875 461.373444 67293.828125 479.384003 489868.65625 481.617096 2058.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286223 PEPMASS=479.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,32)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=SVFFWULOSFRSLI-HEWLLZEPSA-N PUBMED=AP_226.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286223 SCANS=7616 52.90696 1425.900024 61.050941 1619.390015 64.748489 1668.189941 68.167023 1475.069946 72.081558 23980.380859 79.054893 2123.23999 89.107971 3053.129883 98.060364 2122.459961 99.755219 1666.959961 118.718063 1706.079956 119.085518 1960.369995 121.101143 2340.48999 126.091278 2312.719971 128.10672 4440.609863 131.8255 1669.790039 133.101334 2512.02002 145.10144 2661.139893 154.122772 5682.22998 157.100449 2207.77002 159.116776 4036.030029 171.116669 2099.879883 185.133377 2964.429932 199.148026 4057.199951 209.132782 6929.629883 211.148636 2854.820068 213.164185 5531.490234 227.143234 3409.98999 227.177872 2495.219971 239.18042 2401.169922 293.225769 4281.620117 295.240784 2468.439941 319.242554 4527.390137 337.252838 6429.069824 408.32663 22740.599609 425.352905 33737.039062 426.338593 2417.620117 443.364502 20774.019531 461.373688 17930.580078 479.38443 151464.5 482.217072 2278.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016286224 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_226.mzML:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286224 SCANS=7617 72.089432 1991.72998 86.096916 1568.599976 90.055458 8593.80957 91.058868 2051.620117 99.044441 5950.089844 116.070992 3466.76001 129.102402 7901.529785 130.105835 5209.77002 148.12944 1296.849976 156.138138 12650.990234 157.142029 21149.480469 200.127441 1517.880005 201.195389 7104.939941 202.199875 19297.990234 204.371933 1560.920044 209.128067 6396.149902 227.140015 3382.459961 273.157806 2649.97998 273.239136 3360.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016286226 PEPMASS=589.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H52N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)34-28(25-31(38)39)32(40)35-29(33(41)42)24-26-20-22-27(36)23-21-26/h9-10,20-23,28-29,36H,2-8,11-19,24-25H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,41,42)/b10-9-/t28-,29-/m0/s1 INCHIAUX=NAEASNLHWIMKHC-ZZMAAMMKSA-N PUBMED=AP_226.mzML:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286226 SCANS=7618 54.864498 1657.660034 62.565849 1696.219971 63.393501 1663.300049 63.52734 1803.47998 66.396027 1525.0 67.435173 1845.569946 98.231842 1909.390015 105.591309 1950.5 136.075653 6766.970215 157.102158 2314.01001 159.117447 2449.5 163.418777 2165.01001 165.054642 4512.910156 182.081314 9730.599609 183.115509 2037.47998 199.147614 2856.810059 209.13208 4427.060059 223.1474 2365.409912 227.142563 2359.26001 314.869354 1945.060059 319.243866 3075.300049 337.252136 12630.129883 518.32489 20124.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016286229 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_226.mzML:scan:2874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286229 SCANS=7619 51.882851 1362.280029 55.0186 2336.899902 63.939339 1322.680054 67.679718 1316.209961 71.050003 1430.300049 76.039902 3308.280029 81.069862 1437.089966 88.368408 1803.339966 92.636963 1427.569946 95.06089 31969.300781 96.063942 9605.679688 98.060768 2167.27002 99.044518 5347.549805 103.04052 1567.550049 104.071098 3948.820068 112.087311 24608.990234 113.083817 1707.97998 113.090591 6550.799805 116.049393 2980.280029 116.070747 8902.919922 118.064987 3180.280029 134.060394 1904.609985 144.033798 2729.909912 144.044388 35241.929688 151.095718 1787.77002 162.054672 5942.209961 166.122696 3405.050049 188.034134 149418.34375 202.091751 1595.900024 215.081024 2894.030029 216.065338 105032.84375 234.075912 26655.640625 238.216354 5372.22998 265.209412 2286.580078 285.160645 2313.100098 296.228638 2308.530029 317.184723 2197.290039 331.29129 2170.27002 349.244415 33899.25 349.304871 38557.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016286231 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_226.mzML:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286231 SCANS=7620 72.089432 1991.72998 86.096916 1568.599976 90.055458 8593.80957 91.058868 2051.620117 99.044441 5950.089844 116.070992 3466.76001 129.102402 7901.529785 130.105835 5209.77002 148.12944 1296.849976 156.138138 12650.990234 157.142029 21149.480469 200.127441 1517.880005 201.195389 7104.939941 202.199875 19297.990234 204.371933 1560.920044 209.128067 6396.149902 227.140015 3382.459961 273.157806 2649.97998 273.239136 3360.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016286233 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-glutamate (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)32-28(24(2)3)29(36)31-25(30(37)38)22-23-27(34)35/h11-12,24-25,28H,4-10,13-23H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/p-2/b12-11-/t25-,28-/m0/s1 INCHIAUX=AGTGGAYRODXJON-WNNSPIATSA-L PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286233 SCANS=7621 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286235 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-27(23(2)3)28(35)30-24(29(36)37)22-26(33)34/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/b12-11-/t24-,27-/m0/s1 INCHIAUX=QBTZODUXJJBGRA-BPLKABRVSA-N PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286235 SCANS=7622 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286237 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-27(23(2)3)28(35)30-24(29(36)37)22-26(33)34/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/b12-11-/t24-,27-/m0/s1 INCHIAUX=QBTZODUXJJBGRA-BPLKABRVSA-N PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286237 SCANS=7623 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286239 PEPMASS=379.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-cysteine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C18H22N2O5S/c1-2-3-4-5-16(22)19-14(10-12-6-8-13(21)9-7-12)17(23)20-15(11-26)18(24)25/h1,6-9,14-15,21,26H,3-5,10-11H2,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=MHBSVXJNUZMYJZ-GJZGRUSLSA-N PUBMED=AP_226.mzML:scan:1994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286239 SCANS=7624 50.089241 1116.25 59.931702 1325.069946 64.547882 1251.189941 71.086479 2706.550049 92.547813 1948.859985 93.111816 1523.109985 105.034126 6155.859863 117.057823 1512.77002 130.065323 17942.509766 130.249786 1499.97998 135.401596 1905.290039 143.073502 2824.120117 144.08078 14182.820312 148.042908 5361.939941 158.096359 10059.120117 167.073395 3002.879883 168.080688 21860.880859 168.093521 1620.48999 177.069458 1964.180054 177.19989 1498.430054 179.084808 1525.829956 186.091278 169993.8125 194.047928 8524.299805 203.073013 2333.840088 204.080872 9902.429688 222.091187 2202.209961 232.075562 45484.601562 238.261658 1760.390015 250.086075 39931.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016286241 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-glutamate (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C)CC INCHI=InChI=1S/C29H52N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)31-27(23(3)5-2)28(35)30-24(29(36)37)21-22-26(33)34/h12-13,23-24,27H,4-11,14-22H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/p-2/b13-12-/t23-,24-,27-/m0/s1 INCHIAUX=DDJINEXNNGLDGK-WVPCLFLESA-L PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286241 SCANS=7625 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286243 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-glutamate (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C)CC INCHI=InChI=1S/C29H52N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)31-27(23(3)5-2)28(35)30-24(29(36)37)21-22-26(33)34/h12-13,23-24,27H,4-11,14-22H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/p-2/b13-12-/t23-,24-,27-/m0/s1 INCHIAUX=DDJINEXNNGLDGK-WVPCLFLESA-L PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286243 SCANS=7626 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286246 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(28(34)35)22-26(33)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/b12-11-/t24-,27-/m0/s1 INCHIAUX=YXXHARFLJLUSCR-BPLKABRVSA-N PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286246 SCANS=7627 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286248 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(28(34)35)22-26(33)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/b12-11-/t24-,27-/m0/s1 INCHIAUX=YXXHARFLJLUSCR-BPLKABRVSA-N PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286248 SCANS=7628 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286250 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_226.mzML:scan:2985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286250 SCANS=7629 55.05518 10714.629883 55.707031 1499.76001 57.068199 1622.22998 57.070782 22696.519531 67.055023 2464.51001 69.070587 6672.330078 70.065933 158108.0625 71.06295 2370.149902 71.069252 33662.769531 71.086159 2381.969971 73.478813 1461.829956 81.070572 4128.560059 82.074013 2104.060059 83.086197 13641.360352 84.089333 2529.469971 88.112663 3659.310059 91.721077 1535.800049 92.553093 2518.72998 95.086014 6214.390137 96.089203 1875.829956 97.101807 2874.449951 97.494408 1544.849976 98.105026 1905.77002 98.984573 11153.110352 101.096573 22484.419922 108.131706 1766.640015 109.101669 4670.509766 114.066513 1546.26001 116.070923 385180.59375 117.067757 5717.589844 117.074364 103364.742188 117.51165 1605.709961 121.101631 3712.469971 124.999763 4137.959961 135.116638 2357.22998 143.010406 9356.400391 144.080826 45367.730469 149.023712 2950.179932 161.107025 3229.620117 199.073044 56810.121094 214.216461 3296.540039 222.857208 1625.23999 299.160889 12607.400391 323.572998 2215.030029 328.346191 3107.159912 329.349487 4229.0 335.312775 10609.959961 363.312256 2473.679932 381.319061 189916.671875 389.036255 1928.079956 399.429779 70623.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016286252 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_226.mzML:scan:2985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286252 SCANS=7630 55.05518 10714.629883 55.707031 1499.76001 57.068199 1622.22998 57.070782 22696.519531 67.055023 2464.51001 69.070587 6672.330078 70.065933 158108.0625 71.06295 2370.149902 71.069252 33662.769531 71.086159 2381.969971 73.478813 1461.829956 81.070572 4128.560059 82.074013 2104.060059 83.086197 13641.360352 84.089333 2529.469971 88.112663 3659.310059 91.721077 1535.800049 92.553093 2518.72998 95.086014 6214.390137 96.089203 1875.829956 97.101807 2874.449951 97.494408 1544.849976 98.105026 1905.77002 98.984573 11153.110352 101.096573 22484.419922 108.131706 1766.640015 109.101669 4670.509766 114.066513 1546.26001 116.070923 385180.59375 117.067757 5717.589844 117.074364 103364.742188 117.51165 1605.709961 121.101631 3712.469971 124.999763 4137.959961 135.116638 2357.22998 143.010406 9356.400391 144.080826 45367.730469 149.023712 2950.179932 161.107025 3229.620117 199.073044 56810.121094 214.216461 3296.540039 222.857208 1625.23999 299.160889 12607.400391 323.572998 2215.030029 328.346191 3107.159912 329.349487 4229.0 335.312775 10609.959961 363.312256 2473.679932 381.319061 189916.671875 389.036255 1928.079956 399.429779 70623.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016286254 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_226.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286254 SCANS=7631 51.024109 1999.73999 51.053108 1651.550049 59.92498 1719.959961 61.115471 1708.550049 65.039619 3418.949951 67.160316 1862.819946 67.915283 1998.52002 76.026756 1740.119995 77.039421 5225.040039 79.054932 14644.820312 91.054543 16908.310547 92.546341 3798.98999 93.070389 29274.380859 95.049591 11399.709961 100.53331 2247.449951 103.054642 170111.03125 105.045029 3986.350098 107.04953 59876.101562 110.071022 2438.659912 120.081032 3733486.5 121.065353 2698.110107 131.049179 114379.320312 142.070312 1745.22998 147.812881 2279.75 148.076385 2896.610107 149.059738 84824.359375 149.071655 4286.399902 166.086227 1752032.625 167.069717 3244.159912 196.271896 2119.909912 226.301193 1972.640015 299.923889 2057.060059 302.402985 2267.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016286256 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,31)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=IMCCSJVLDUKLAL-HEWLLZEPSA-N PUBMED=AP_226.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286256 SCANS=7632 52.505959 1673.75 56.396252 1796.5 58.329639 1663.069946 62.89114 2354.060059 69.07048 2803.830078 70.995209 1677.430054 73.389633 1878.880005 79.054909 2126.919922 81.070557 4448.160156 83.603317 1739.97998 84.081367 6624.430176 86.097023 90925.382812 88.470467 1669.660034 89.157837 1613.589966 91.055 3094.530029 93.070343 4625.950195 95.086113 6567.169922 103.123352 27762.310547 105.070168 9093.629883 107.085861 10168.820312 109.101547 4295.640137 112.076347 2268.909912 119.085953 8232.830078 121.101486 4599.129883 129.069504 2692.459961 129.102676 3180.399902 131.085907 8028.75 133.101624 6624.350098 135.11702 3850.820068 143.085358 9850.480469 145.100922 9960.049805 147.116776 7656.629883 155.085754 3957.889893 157.101074 14085.870117 159.116608 17772.289062 161.132172 9252.959961 169.101135 16513.210938 171.116623 26534.189453 173.132523 15160.160156 175.148163 5038.189941 181.101715 2310.189941 183.117172 4948.990234 185.132217 17180.259766 187.148132 13297.830078 195.116638 12322.75 197.132706 14667.169922 199.147736 15152.429688 201.162979 3885.030029 209.132217 4174.910156 211.148224 8292.740234 213.127365 23882.289062 213.16246 15473.929688 215.142929 8068.720215 223.148361 6162.189941 225.163513 9730.629883 227.142807 4170.089844 227.179153 4510.0 229.15976 6514.100098 239.179138 2485.899902 241.158417 7267.089844 242.870865 2236.97998 249.163895 5391.430176 253.158951 2587.429932 253.195328 4345.459961 263.180725 2964.110107 265.197113 3363.409912 267.174164 3952.929932 279.210449 23705.609375 281.194672 4198.439941 281.225891 100243.226562 295.243103 5802.359863 299.237 7540.220215 305.22644 24016.710938 305.258942 3290.48999 309.324463 2250.300049 315.704102 2084.709961 323.236572 54981.640625 323.272644 3890.48999 407.340607 2876.949951 408.325348 10299.959961 425.35202 115266.828125 443.301422 4433.209961 443.363129 90289.171875 461.373444 67293.828125 479.384003 489868.65625 481.617096 2058.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286258 PEPMASS=479.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,31)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=IMCCSJVLDUKLAL-HEWLLZEPSA-N PUBMED=AP_226.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286258 SCANS=7633 52.90696 1425.900024 61.050941 1619.390015 64.748489 1668.189941 68.167023 1475.069946 72.081558 23980.380859 79.054893 2123.23999 89.107971 3053.129883 98.060364 2122.459961 99.755219 1666.959961 118.718063 1706.079956 119.085518 1960.369995 121.101143 2340.48999 126.091278 2312.719971 128.10672 4440.609863 131.8255 1669.790039 133.101334 2512.02002 145.10144 2661.139893 154.122772 5682.22998 157.100449 2207.77002 159.116776 4036.030029 171.116669 2099.879883 185.133377 2964.429932 199.148026 4057.199951 209.132782 6929.629883 211.148636 2854.820068 213.164185 5531.490234 227.143234 3409.98999 227.177872 2495.219971 239.18042 2401.169922 293.225769 4281.620117 295.240784 2468.439941 319.242554 4527.390137 337.252838 6429.069824 408.32663 22740.599609 425.352905 33737.039062 426.338593 2417.620117 443.364502 20774.019531 461.373688 17930.580078 479.38443 151464.5 482.217072 2278.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016286260 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)31-23-20-21-25(31)28(33)30-27(29(34)35)24(3)5-2/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,33)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=AGFXZLIKMWXESV-ZHQVELSSSA-N PUBMED=AP_226.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286260 SCANS=7634 60.40543 1586.280029 62.339279 1637.540039 69.07058 3581.300049 71.489632 1561.189941 81.070633 1893.01001 84.081238 4548.100098 86.097107 66919.929688 86.102364 3571.570068 92.547371 2378.169922 95.086166 4511.709961 100.076424 2882.719971 101.689041 1721.48999 103.123413 12223.740234 105.070358 4913.259766 107.085876 4478.700195 112.076477 3772.959961 112.440964 1619.780029 119.085899 6498.069824 120.274094 2326.310059 121.101799 2160.25 121.90152 1884.829956 123.08078 2964.050049 124.835991 1694.26001 131.085983 5296.850098 133.101196 6126.700195 143.085159 2281.350098 145.101471 4638.890137 147.079651 1989.329956 147.117065 2790.050049 157.101273 7314.609863 159.11705 7708.169922 161.132446 2925.27002 168.138306 7755.560059 169.100708 2333.01001 171.116974 7110.549805 181.102295 1888.920044 183.116608 4386.839844 185.132568 4166.490234 185.165298 5577.950195 197.133621 2253.899902 199.14888 5339.990234 209.132538 8323.230469 211.147583 5481.410156 213.1633 9707.669922 223.147903 2344.110107 225.16362 3432.820068 227.143402 6538.850098 227.179367 5296.640137 237.163757 2070.209961 239.179962 2525.379883 241.194855 3736.790039 263.180298 2267.310059 276.648926 1822.920044 295.24353 2525.379883 319.242218 7258.509766 319.590973 2050.26001 337.251526 9627.679688 422.339783 5451.370117 439.368378 70819.84375 457.378387 33689.128906 475.38974 32364.220703 493.400085 216659.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016286262 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286262 SCANS=7635 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286264 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286264 SCANS=7636 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286266 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286266 SCANS=7637 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286268 PEPMASS=499.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C26H46N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)27-21(25(32)33)18-19-24(31)28-22(20-29)26(34)35/h9-10,21-22,29H,2-8,11-20H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H,34,35)/p-1/b10-9-/t21-,22-/m0/s1 INCHIAUX=DIVKYIKFSYEAHT-QXLPFXRRSA-M PUBMED=AP_226.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286268 SCANS=7638 51.229271 1264.209961 56.46104 1834.23999 71.589493 1510.72998 72.478928 1827.180054 73.645073 1623.339966 75.078217 1661.329956 77.098671 1863.359985 90.977028 1811.709961 92.547997 2128.060059 106.050392 5132.709961 119.085938 1509.97998 133.101028 2002.77002 159.11673 2268.120117 175.146515 1985.390015 187.147873 2452.709961 197.132751 2199.5 203.865265 2014.150024 213.162567 2130.48999 279.211517 3005.25 281.226685 11365.120117 294.520996 1816.839966 305.224457 3658.120117 323.237122 18505.089844 332.368286 2022.550049 341.244751 1982.660034 428.278992 15089.419922 446.289856 7935.240234 464.299927 5026.890137 482.310486 3379.939941 509.870117 1890.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016286270 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_226.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286270 SCANS=7639 50.573811 1085.02002 52.807079 1124.47998 55.018799 1678.060059 55.05513 13926.179688 55.912899 1200.949951 59.537849 1305.569946 63.09391 1429.949951 71.049744 1272.5 73.028976 3229.429932 74.006706 12146.469727 74.024338 9899.389648 76.022392 3009.600098 78.891724 1426.280029 81.070648 1689.150024 83.049767 8217.44043 84.272133 1401.650024 84.433884 1348.0 88.039886 3275.340088 92.017128 2496.310059 96.081192 4339.810059 100.076187 4726.680176 102.985619 3272.070068 102.997414 1448.040039 105.000793 2859.840088 108.081047 5307.75 112.076088 7392.52002 120.011726 29474.679688 120.081589 2102.070068 120.995712 30046.580078 122.02726 49292.511719 124.075981 4774.22998 128.070786 35836.878906 131.993927 4369.859863 136.972855 5285.600098 140.608292 1565.140015 145.018341 2023.400024 151.983566 36989.878906 152.070618 5588.759766 153.999161 17296.650391 156.047729 29259.089844 156.06543 12890.830078 158.063477 2911.620117 170.080978 13286.209961 174.058487 3596.139893 177.99939 12593.94043 195.025604 8796.540039 202.053177 306252.46875 204.068848 48345.730469 222.042831 2377.219971 240.053116 3971.360107 241.031189 44226.800781 250.252792 1363.619995 252.530411 1879.01001 274.39975 1534.099976 277.066803 7836.540039 302.357666 1712.849976 323.072632 14894.360352 END IONS BEGIN IONS TITLE=CCMSLIB00016286272 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_226.mzML:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286272 SCANS=7640 51.419281 1018.849976 55.055161 13847.360352 73.028931 1495.01001 74.006462 1418.709961 82.065903 2362.77002 83.049828 71859.859375 92.554153 3009.350098 102.98494 3141.659912 108.081177 4003.98999 120.995644 27698.580078 122.027351 15862.0 152.070801 7297.490234 153.999557 3062.820068 156.047775 6498.419922 170.081329 6320.939941 177.998978 3491.159912 195.026306 4462.120117 202.053238 183327.421875 204.069199 18986.849609 238.098694 1672.109985 241.030472 2621.159912 277.067535 1780.569946 323.074585 4869.700195 323.394958 1544.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016286274 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_226.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286274 SCANS=7641 55.72411 1707.219971 57.231339 1848.01001 58.066002 6401.839844 65.039352 2030.73999 72.081528 3062.149902 74.060822 2607.139893 74.431557 1482.47998 76.375031 1521.619995 77.039543 2690.040039 80.945763 2030.0 84.081429 7029.22998 85.076599 1886.130005 85.728554 1584.640015 86.097069 61959.78125 88.469009 1534.869995 91.054802 106417.882812 95.049698 49335.761719 95.059914 2167.669922 103.054604 6470.419922 107.049606 6546.259766 109.065224 6429.470215 111.09211 4361.390137 116.966637 11945.69043 118.065529 8495.219727 119.049423 232537.0625 121.065102 10317.080078 123.044273 344890.28125 131.953644 1606.089966 136.075745 1058755.375 137.059357 3472.469971 137.988739 3131.330078 139.982025 2421.550049 141.997604 4737.959961 144.065796 3363.040039 147.044067 160467.921875 153.997955 4163.399902 165.054657 813412.875 167.105469 3251.669922 168.112839 5333.120117 172.008255 163964.46875 173.987747 4120.859863 182.081192 616924.3125 182.165283 44214.078125 186.023773 4221.029785 186.995544 3594.0 200.003265 149625.859375 210.160004 202213.390625 223.018585 3489.149902 227.051605 3298.449951 237.122513 15602.75 255.045517 5585.5 255.134247 4243.319824 255.217728 77680.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016286276 PEPMASS=559.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-glutamate (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C32H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(35)33-28(25-26-20-17-16-18-21-26)31(38)34-27(32(39)40)23-24-30(36)37/h9-10,16-18,20-21,27-28H,2-8,11-15,19,22-25H2,1H3,(H,33,35)(H,34,38)(H,36,37)(H,39,40)/p-2/b10-9-/t27-,28-/m0/s1 INCHIAUX=HSHBWEKTAKFOSA-XODFVHPTSA-L PUBMED=AP_226.mzML:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286276 SCANS=7642 57.376301 1657.52002 69.631859 1988.699951 72.299782 2006.77002 80.757874 1840.969971 86.087471 1853.280029 93.070213 2260.540039 95.086014 2913.909912 105.070038 2735.070068 111.927544 2073.649902 119.085564 5247.890137 120.081001 29214.509766 121.101471 2538.350098 131.049805 1901.599976 131.57341 1967.209961 133.101196 3053.02002 133.744247 1850.26001 143.085434 3172.840088 145.100906 7274.700195 147.117203 4065.51001 148.17894 2133.26001 155.085327 2304.77002 157.101028 4669.350098 159.116852 8095.470215 161.13208 3190.330078 166.086044 35662.460938 167.416199 1977.119995 169.101135 9447.009766 171.116486 13239.009766 173.132401 5166.330078 178.816727 1778.719971 183.116806 2772.149902 185.132233 8431.879883 187.147995 3114.820068 189.416855 1982.26001 195.116425 4725.140137 197.13295 6102.25 199.148071 5396.549805 209.132599 3888.0 211.148911 4155.549805 213.126877 8506.410156 213.163681 11296.320312 215.143112 4302.459961 223.146637 2436.169922 225.163086 3642.77002 227.143311 2451.52002 229.160156 3894.26001 237.164886 2583.899902 239.179367 2802.01001 241.1586 4635.649902 263.178864 3292.560059 267.173981 2606.600098 279.211212 8841.549805 281.193237 2624.629883 281.226105 50390.289062 290.347107 2016.189941 295.242157 3879.810059 299.234589 2869.48999 305.22641 14238.009766 323.236755 70987.023438 341.247681 6613.970215 414.910553 2148.300049 434.434509 2179.0 469.417358 2476.159912 488.315277 60523.390625 506.327301 18122.660156 524.337891 13273.419922 542.346863 4061.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286278 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-isoleucine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(29(35)36)23-27(34)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-1/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=NTRYJBXHJVFDQK-ZXFPNEFBSA-M PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286278 SCANS=7643 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286281 PEPMASS=487.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)31-26(29(35)30-24-28(33)34)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26H,2-8,11-15,19,22-24H2,1H3,(H,30,35)(H,31,32)(H,33,34)/b10-9-/t26-/m0/s1 INCHIAUX=CYFNYKARGBEUKU-IMHHWWNFSA-N PUBMED=AP_226.mzML:scan:2994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286281 SCANS=7644 54.74894 1490.920044 55.37809 1823.150024 57.26738 1974.550049 65.458946 1431.689941 66.000763 1534.02002 67.01252 1445.130005 69.07058 1733.109985 79.054314 2206.719971 79.711639 1727.48999 81.070442 2269.030029 82.130257 1746.849976 92.546806 5250.120117 92.653961 1698.579956 93.070389 2364.899902 95.086143 3316.429932 105.033928 1767.310059 105.070877 1809.949951 107.085762 2951.830078 109.10144 2377.590088 113.097549 1760.390015 118.065224 11742.269531 119.085854 1844.390015 121.102013 2239.199951 130.065231 18079.560547 132.080872 23877.210938 142.064728 5371.069824 143.073227 2418.830078 144.080612 21888.580078 146.060028 91453.796875 159.091614 118722.90625 160.075119 3828.560059 170.060425 10612.959961 171.116333 2363.929932 185.474579 2266.179932 187.086334 5197.75 188.070572 276945.1875 205.097076 114976.5 215.581207 1956.23999 223.123474 2098.0 223.740204 1842.579956 238.860748 2026.26001 294.928864 1844.640015 356.629913 2273.199951 398.294891 3485.179932 423.336884 23269.779297 427.280365 4975.220215 441.348419 2064.189941 451.334991 3719.699951 469.342255 11858.0 487.30365 10060.599609 487.384918 3237.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016286283 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286283 SCANS=7645 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286285 PEPMASS=589.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C33H52N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)34-29(33(41)42)25-31(38)35-28(32(39)40)24-26-20-22-27(36)23-21-26/h9-10,20-23,28-29,36H,2-8,11-19,24-25H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)/p-1/b10-9-/t28-,29-/m0/s1 INCHIAUX=SJARGGYIEZHGAV-ZZMAAMMKSA-M PUBMED=AP_226.mzML:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286285 SCANS=7646 54.864498 1657.660034 62.565849 1696.219971 63.393501 1663.300049 63.52734 1803.47998 66.396027 1525.0 67.435173 1845.569946 98.231842 1909.390015 105.591309 1950.5 136.075653 6766.970215 157.102158 2314.01001 159.117447 2449.5 163.418777 2165.01001 165.054642 4512.910156 182.081314 9730.599609 183.115509 2037.47998 199.147614 2856.810059 209.13208 4427.060059 223.1474 2365.409912 227.142563 2359.26001 314.869354 1945.060059 319.243866 3075.300049 337.252136 12630.129883 518.32489 20124.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016286287 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-isoleucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-23-26(32)30-27(28(33)34)24(3)5-2/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,27-/m0/s1 INCHIAUX=SCQYAFKBRUTQRS-UFZATIKXSA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286287 SCANS=7647 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286289 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-isoleucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)[O-] INCHI=InChI=1S/C29H52N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)30-24(28(34)35)21-22-26(33)31-27(29(36)37)23(3)5-2/h12-13,23-24,27H,4-11,14-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/p-1/b13-12-/t23-,24-,27-/m0/s1 INCHIAUX=UPDRBJTWIZAEDP-WVPCLFLESA-M PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286289 SCANS=7648 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286291 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-isoleucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)[O-] INCHI=InChI=1S/C29H52N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)30-24(28(34)35)21-22-26(33)31-27(29(36)37)23(3)5-2/h12-13,23-24,27H,4-11,14-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/p-1/b13-12-/t23-,24-,27-/m0/s1 INCHIAUX=UPDRBJTWIZAEDP-WVPCLFLESA-M PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286291 SCANS=7649 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286293 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_226.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286293 SCANS=7650 51.024109 1999.73999 51.053108 1651.550049 59.92498 1719.959961 61.115471 1708.550049 65.039619 3418.949951 67.160316 1862.819946 67.915283 1998.52002 76.026756 1740.119995 77.039421 5225.040039 79.054932 14644.820312 91.054543 16908.310547 92.546341 3798.98999 93.070389 29274.380859 95.049591 11399.709961 100.53331 2247.449951 103.054642 170111.03125 105.045029 3986.350098 107.04953 59876.101562 110.071022 2438.659912 120.081032 3733486.5 121.065353 2698.110107 131.049179 114379.320312 142.070312 1745.22998 147.812881 2279.75 148.076385 2896.610107 149.059738 84824.359375 149.071655 4286.399902 166.086227 1752032.625 167.069717 3244.159912 196.271896 2119.909912 226.301193 1972.640015 299.923889 2057.060059 302.402985 2267.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016286295 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=KFZIFCIAINBGCG-TWGOSUNFSA-N PUBMED=AP_226.mzML:scan:2760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286295 SCANS=7651 56.95636 2215.23999 57.513851 1543.329956 59.162071 1578.880005 73.536667 1871.689941 80.01754 1879.719971 88.807617 1685.119995 112.087936 1856.050049 121.065071 21137.919922 122.014664 2476.110107 138.091614 7820.470215 145.101669 2117.5 148.054001 1903.579956 159.116821 3248.570068 164.070374 2586.320068 167.988785 1785.949951 209.132004 3008.050049 213.164536 3782.73999 220.13443 4029.27002 319.243164 3247.47998 337.254425 8424.450195 466.392914 2219.27002 474.336823 40816.378906 489.463989 2475.459961 492.347382 8245.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016286297 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)36-32(27(2)3)33(39)35-30(34(40)41)26-28-22-24-29(37)25-23-28/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,39)(H,36,38)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=QJSDRDAJUGWKLF-TWGOSUNFSA-N PUBMED=AP_226.mzML:scan:2760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286297 SCANS=7652 56.95636 2215.23999 57.513851 1543.329956 59.162071 1578.880005 73.536667 1871.689941 80.01754 1879.719971 88.807617 1685.119995 112.087936 1856.050049 121.065071 21137.919922 122.014664 2476.110107 138.091614 7820.470215 145.101669 2117.5 148.054001 1903.579956 159.116821 3248.570068 164.070374 2586.320068 167.988785 1785.949951 209.132004 3008.050049 213.164536 3782.73999 220.13443 4029.27002 319.243164 3247.47998 337.254425 8424.450195 466.392914 2219.27002 474.336823 40816.378906 489.463989 2475.459961 492.347382 8245.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016286299 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286299 SCANS=7653 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286301 PEPMASS=497.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C27H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)29-23(27(34)35)21-25(31)28-22(2)26(32)33/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)(H,34,35)/p-1/b11-10-/t22-,23-/m0/s1 INCHIAUX=HGMMHAFPJURGLG-NXDWNWMYSA-M PUBMED=AP_226.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286301 SCANS=7654 59.109241 1681.189941 71.741997 1525.089966 78.748238 1687.609985 90.055481 7075.790039 105.960098 1769.859985 107.086227 2240.02002 111.302353 1648.040039 119.08606 2242.780029 121.019386 1602.47998 125.45591 1666.22998 133.101181 2520.040039 133.39505 1973.819946 157.101059 1838.900024 171.11554 2832.459961 172.096649 3820.290039 183.118805 2158.929932 185.132568 2324.689941 199.148514 3061.75 201.163513 2537.429932 209.132401 7692.47998 211.148697 3453.949951 213.164124 1995.359985 227.142227 4648.75 319.24231 12457.349609 326.958435 1720.540039 327.177399 1961.890015 337.252411 20795.269531 426.299469 43797.761719 444.310608 12454.870117 447.935944 2141.060059 462.322021 3198.389893 480.330078 2103.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016286303 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_226.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286303 SCANS=7655 50.573811 1085.02002 52.807079 1124.47998 55.018799 1678.060059 55.05513 13926.179688 55.912899 1200.949951 59.537849 1305.569946 63.09391 1429.949951 71.049744 1272.5 73.028976 3229.429932 74.006706 12146.469727 74.024338 9899.389648 76.022392 3009.600098 78.891724 1426.280029 81.070648 1689.150024 83.049767 8217.44043 84.272133 1401.650024 84.433884 1348.0 88.039886 3275.340088 92.017128 2496.310059 96.081192 4339.810059 100.076187 4726.680176 102.985619 3272.070068 102.997414 1448.040039 105.000793 2859.840088 108.081047 5307.75 112.076088 7392.52002 120.011726 29474.679688 120.081589 2102.070068 120.995712 30046.580078 122.02726 49292.511719 124.075981 4774.22998 128.070786 35836.878906 131.993927 4369.859863 136.972855 5285.600098 140.608292 1565.140015 145.018341 2023.400024 151.983566 36989.878906 152.070618 5588.759766 153.999161 17296.650391 156.047729 29259.089844 156.06543 12890.830078 158.063477 2911.620117 170.080978 13286.209961 174.058487 3596.139893 177.99939 12593.94043 195.025604 8796.540039 202.053177 306252.46875 204.068848 48345.730469 222.042831 2377.219971 240.053116 3971.360107 241.031189 44226.800781 250.252792 1363.619995 252.530411 1879.01001 274.39975 1534.099976 277.066803 7836.540039 302.357666 1712.849976 323.072632 14894.360352 END IONS BEGIN IONS TITLE=CCMSLIB00016286305 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_226.mzML:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286305 SCANS=7656 51.419281 1018.849976 55.055161 13847.360352 73.028931 1495.01001 74.006462 1418.709961 82.065903 2362.77002 83.049828 71859.859375 92.554153 3009.350098 102.98494 3141.659912 108.081177 4003.98999 120.995644 27698.580078 122.027351 15862.0 152.070801 7297.490234 153.999557 3062.820068 156.047775 6498.419922 170.081329 6320.939941 177.998978 3491.159912 195.026306 4462.120117 202.053238 183327.421875 204.069199 18986.849609 238.098694 1672.109985 241.030472 2621.159912 277.067535 1780.569946 323.074585 4869.700195 323.394958 1544.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016286307 PEPMASS=333.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_226.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286307 SCANS=7657 56.654549 1073.050049 97.322273 1363.369995 109.489281 1407.150024 116.05024 2919.429932 118.06562 2873.030029 124.874268 1393.959961 128.953278 1603.920044 134.059952 2198.810059 144.044449 37733.160156 162.054916 5593.209961 165.723907 1356.52002 188.03421 110621.632812 212.231094 1579.859985 216.065399 44546.648438 254.793427 1406.780029 339.573059 1690.160034 END IONS BEGIN IONS TITLE=CCMSLIB00016286310 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(22-26(33)34)28(35)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/b12-11-/t24-,27-/m0/s1 INCHIAUX=RQFHPRPESJBXAR-BPLKABRVSA-N PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286310 SCANS=7658 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286312 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(22-26(33)34)28(35)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/b12-11-/t24-,27-/m0/s1 INCHIAUX=RQFHPRPESJBXAR-BPLKABRVSA-N PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286312 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286312 SCANS=7659 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286314 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-leucine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(23-28(34)35)29(36)32-26(30(37)38)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/p-1/b12-11-/t25-,26-/m0/s1 INCHIAUX=QXIPFTKKWSHYIH-MRMKNCAQSA-M PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286314 SCANS=7660 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286316 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)21-14(8-3-5-9-18)16(23)20-10-6-4-7-13(19)17(24)25/h12-14H,3-11,18-19H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JEZQRSCEEVFULL-KBPBESRZSA-N PUBMED=AP_226.mzML:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286316 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286316 SCANS=7661 55.077492 1636.890015 56.050331 1430.77002 57.223282 1591.089966 58.063549 1767.550049 58.06601 12854.94043 58.73243 1525.430054 65.296944 1707.410034 69.070648 17631.009766 72.081512 2517.600098 74.024384 17190.25 84.081322 2158.889893 86.060806 8811.75 86.097023 68979.617188 88.040176 2370.399902 102.055367 186326.921875 103.085861 1808.550049 103.123322 30721.439453 112.07579 16576.599609 113.107742 8037.22998 114.12809 21307.470703 116.070679 3176.070068 120.182167 1976.430054 128.538055 1747.0 129.102356 106864.351562 130.049347 1863.310059 130.086319 93120.453125 141.101974 7318.200195 158.117538 815643.4375 169.133087 5068.52002 171.149338 5258.779785 174.16008 26705.359375 186.234848 2288.870117 195.141663 2388.399902 197.128525 17722.130859 234.957642 2119.620117 242.185791 5183.850098 243.17012 555043.25 269.1492 3629.429932 270.21759 2619.139893 288.227844 1006441.9375 314.206635 12282.110352 359.264648 52319.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016286318 PEPMASS=321.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-histidine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H20N4O4/c1-4-5-12(20)18-11(6-10-7-16-8-17-10)14(21)19-13(9(2)3)15(22)23/h7-9,11,13H,6H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=JYYVRQDISKHRKW-AAEUAGOBSA-N PUBMED=AP_226.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286318 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286318 SCANS=7662 54.616451 1225.040039 55.12389 1174.810059 57.070671 4467.930176 58.074051 1226.800049 63.718781 1158.72998 74.006683 3323.050049 82.504204 1222.390015 85.093437 1384.290039 86.990593 5231.209961 92.654678 1212.430054 100.076523 1477.150024 105.001137 7703.830078 120.011612 2249.52002 128.115616 3693.76001 148.042709 28321.699219 149.046173 18184.349609 177.02182 2313.639893 188.098083 2273.48999 194.048294 39771.53125 195.051407 32394.240234 213.595505 1558.640015 238.044815 1524.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016286320 PEPMASS=612.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C35H53N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(39)37-31(35(43)44)25-33(40)38-30(34(41)42)24-27-26-36-29-22-20-19-21-28(27)29/h9-10,19-22,26,30-31,36H,2-8,11-18,23-25H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)/p-1/b10-9-/t30-,31-/m0/s1 INCHIAUX=KWLLIZLMHYKQIA-GVOYRSELSA-M PUBMED=AP_226.mzML:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286320 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286320 SCANS=7663 71.423103 1891.890015 79.054878 2184.290039 81.070511 4575.47998 85.566757 2060.77002 92.554253 4158.410156 93.07019 6265.879883 95.086052 6331.359863 100.076286 5912.810059 105.070229 6154.25 107.085876 6608.310059 109.101807 4216.200195 117.070511 2812.97998 118.065063 6019.279785 119.085793 9345.169922 121.101646 4819.399902 123.080498 4174.910156 125.095863 2653.780029 130.064789 10982.570312 131.085846 7151.060059 132.0811 7586.419922 133.10144 7828.609863 135.116913 5184.009766 142.076874 2326.75 143.085434 6688.879883 144.08075 14329.780273 145.101288 9008.639648 146.060059 53264.179688 147.116776 4760.160156 155.086243 4144.779785 157.100174 14360.070312 157.814667 2227.98999 159.091629 46043.769531 159.117386 13439.629883 160.075455 2312.590088 169.101074 8218.009766 170.059982 5906.859863 171.116516 10387.299805 173.132568 4256.970215 177.127365 3143.090088 183.117004 6016.080078 185.131714 7798.72998 187.111984 3639.709961 187.1474 4545.330078 188.070587 187138.734375 189.127396 2842.27002 194.108109 2699.370117 195.116318 6114.859863 197.132629 4444.399902 199.148651 13158.419922 201.162689 3899.929932 205.097153 112566.40625 209.13237 38577.171875 211.147644 12070.150391 213.163406 14898.44043 223.148102 9703.379883 225.163452 10471.849609 227.142776 17469.210938 227.178589 10280.830078 229.158493 6638.100098 237.163406 7663.27002 239.17981 4215.52002 241.158478 5878.850098 241.195175 4598.740234 243.174255 4482.790039 249.164062 2864.459961 255.174347 5426.290039 263.178925 5315.759766 277.19342 3002.280029 281.188629 3023.51001 287.139709 6933.140137 293.22641 5024.910156 295.205658 14351.129883 295.242523 6111.75 309.257812 4727.25 317.128571 2676.189941 319.241852 47319.539062 337.252167 106448.046875 355.262085 5071.009766 495.335114 8575.820312 523.33313 3912.360107 541.342224 177396.890625 559.35321 27333.199219 577.360962 6827.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016286322 PEPMASS=612.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C35H53N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(39)37-31(35(43)44)25-33(40)38-30(34(41)42)24-27-26-36-29-22-20-19-21-28(27)29/h9-10,19-22,26,30-31,36H,2-8,11-18,23-25H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)/b10-9-/t30-,31-/m0/s1 INCHIAUX=KWLLIZLMHYKQIA-GVOYRSELSA-N PUBMED=AP_226.mzML:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286322 SCANS=7664 71.423103 1891.890015 79.054878 2184.290039 81.070511 4575.47998 85.566757 2060.77002 92.554253 4158.410156 93.07019 6265.879883 95.086052 6331.359863 100.076286 5912.810059 105.070229 6154.25 107.085876 6608.310059 109.101807 4216.200195 117.070511 2812.97998 118.065063 6019.279785 119.085793 9345.169922 121.101646 4819.399902 123.080498 4174.910156 125.095863 2653.780029 130.064789 10982.570312 131.085846 7151.060059 132.0811 7586.419922 133.10144 7828.609863 135.116913 5184.009766 142.076874 2326.75 143.085434 6688.879883 144.08075 14329.780273 145.101288 9008.639648 146.060059 53264.179688 147.116776 4760.160156 155.086243 4144.779785 157.100174 14360.070312 157.814667 2227.98999 159.091629 46043.769531 159.117386 13439.629883 160.075455 2312.590088 169.101074 8218.009766 170.059982 5906.859863 171.116516 10387.299805 173.132568 4256.970215 177.127365 3143.090088 183.117004 6016.080078 185.131714 7798.72998 187.111984 3639.709961 187.1474 4545.330078 188.070587 187138.734375 189.127396 2842.27002 194.108109 2699.370117 195.116318 6114.859863 197.132629 4444.399902 199.148651 13158.419922 201.162689 3899.929932 205.097153 112566.40625 209.13237 38577.171875 211.147644 12070.150391 213.163406 14898.44043 223.148102 9703.379883 225.163452 10471.849609 227.142776 17469.210938 227.178589 10280.830078 229.158493 6638.100098 237.163406 7663.27002 239.17981 4215.52002 241.158478 5878.850098 241.195175 4598.740234 243.174255 4482.790039 249.164062 2864.459961 255.174347 5426.290039 263.178925 5315.759766 277.19342 3002.280029 281.188629 3023.51001 287.139709 6933.140137 293.22641 5024.910156 295.205658 14351.129883 295.242523 6111.75 309.257812 4727.25 317.128571 2676.189941 319.241852 47319.539062 337.252167 106448.046875 355.262085 5071.009766 495.335114 8575.820312 523.33313 3912.360107 541.342224 177396.890625 559.35321 27333.199219 577.360962 6827.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016286324 PEPMASS=612.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H53N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(39)37-30(25-33(40)41)34(42)38-31(35(43)44)24-27-26-36-29-22-20-19-21-28(27)29/h9-10,19-22,26,30-31,36H,2-8,11-18,23-25H2,1H3,(H,37,39)(H,38,42)(H,40,41)(H,43,44)/p-1/b10-9-/t30-,31-/m0/s1 INCHIAUX=BIYUTUJPMIGUCP-GVOYRSELSA-M PUBMED=AP_226.mzML:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286324 SCANS=7665 71.423103 1891.890015 79.054878 2184.290039 81.070511 4575.47998 85.566757 2060.77002 92.554253 4158.410156 93.07019 6265.879883 95.086052 6331.359863 100.076286 5912.810059 105.070229 6154.25 107.085876 6608.310059 109.101807 4216.200195 117.070511 2812.97998 118.065063 6019.279785 119.085793 9345.169922 121.101646 4819.399902 123.080498 4174.910156 125.095863 2653.780029 130.064789 10982.570312 131.085846 7151.060059 132.0811 7586.419922 133.10144 7828.609863 135.116913 5184.009766 142.076874 2326.75 143.085434 6688.879883 144.08075 14329.780273 145.101288 9008.639648 146.060059 53264.179688 147.116776 4760.160156 155.086243 4144.779785 157.100174 14360.070312 157.814667 2227.98999 159.091629 46043.769531 159.117386 13439.629883 160.075455 2312.590088 169.101074 8218.009766 170.059982 5906.859863 171.116516 10387.299805 173.132568 4256.970215 177.127365 3143.090088 183.117004 6016.080078 185.131714 7798.72998 187.111984 3639.709961 187.1474 4545.330078 188.070587 187138.734375 189.127396 2842.27002 194.108109 2699.370117 195.116318 6114.859863 197.132629 4444.399902 199.148651 13158.419922 201.162689 3899.929932 205.097153 112566.40625 209.13237 38577.171875 211.147644 12070.150391 213.163406 14898.44043 223.148102 9703.379883 225.163452 10471.849609 227.142776 17469.210938 227.178589 10280.830078 229.158493 6638.100098 237.163406 7663.27002 239.17981 4215.52002 241.158478 5878.850098 241.195175 4598.740234 243.174255 4482.790039 249.164062 2864.459961 255.174347 5426.290039 263.178925 5315.759766 277.19342 3002.280029 281.188629 3023.51001 287.139709 6933.140137 293.22641 5024.910156 295.205658 14351.129883 295.242523 6111.75 309.257812 4727.25 317.128571 2676.189941 319.241852 47319.539062 337.252167 106448.046875 355.262085 5071.009766 495.335114 8575.820312 523.33313 3912.360107 541.342224 177396.890625 559.35321 27333.199219 577.360962 6827.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016286326 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286326 SCANS=7666 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286328 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_226.mzML:scan:2985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286328 SCANS=7667 55.05518 10714.629883 55.707031 1499.76001 57.068199 1622.22998 57.070782 22696.519531 67.055023 2464.51001 69.070587 6672.330078 70.065933 158108.0625 71.06295 2370.149902 71.069252 33662.769531 71.086159 2381.969971 73.478813 1461.829956 81.070572 4128.560059 82.074013 2104.060059 83.086197 13641.360352 84.089333 2529.469971 88.112663 3659.310059 91.721077 1535.800049 92.553093 2518.72998 95.086014 6214.390137 96.089203 1875.829956 97.101807 2874.449951 97.494408 1544.849976 98.105026 1905.77002 98.984573 11153.110352 101.096573 22484.419922 108.131706 1766.640015 109.101669 4670.509766 114.066513 1546.26001 116.070923 385180.59375 117.067757 5717.589844 117.074364 103364.742188 117.51165 1605.709961 121.101631 3712.469971 124.999763 4137.959961 135.116638 2357.22998 143.010406 9356.400391 144.080826 45367.730469 149.023712 2950.179932 161.107025 3229.620117 199.073044 56810.121094 214.216461 3296.540039 222.857208 1625.23999 299.160889 12607.400391 323.572998 2215.030029 328.346191 3107.159912 329.349487 4229.0 335.312775 10609.959961 363.312256 2473.679932 381.319061 189916.671875 389.036255 1928.079956 399.429779 70623.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016286330 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_226.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286330 SCANS=7668 51.03186 8771.769531 56.199039 8356.429688 59.01025 8165.25 63.52684 8072.040039 65.593987 10097.55957 71.086342 550700.8125 73.029053 40598.320312 74.006767 61947.441406 74.024406 127274.6875 76.022247 18241.960938 81.865547 8448.469727 88.039757 32230.980469 92.017082 26597.210938 92.554817 12822.0 96.033249 13165.959961 97.065521 19699.349609 99.080963 190951.875 102.98497 49037.300781 104.489777 8748.5 105.000961 22345.150391 105.858719 8715.629883 116.107529 11354.360352 120.011688 337585.96875 120.995644 503030.53125 122.027321 555519.0 124.112282 152460.4375 131.993896 39033.5 136.97229 45611.640625 145.019333 9770.259766 148.390717 8383.259766 151.983505 765355.5625 153.999115 215106.265625 168.101974 144794.796875 172.07901 143174.6875 177.99913 125043.640625 186.112534 86457.921875 191.187027 9647.889648 195.025848 132920.625 205.995667 10813.410156 218.084518 3860427.25 220.100021 401304.15625 223.020096 19507.410156 224.004684 20901.150391 241.031021 1230145.0 293.099396 59578.351562 314.070404 10964.320312 321.041321 10238.330078 339.104095 144485.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016286332 PEPMASS=361.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_226.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286332 SCANS=7669 58.748859 1152.219971 64.780548 1334.349976 79.524147 1469.579956 84.081223 1395.52002 110.021957 1795.829956 110.071938 1663.849976 115.718712 1542.51001 129.138336 1535.219971 137.395264 1483.959961 141.993668 4481.149902 144.080826 4673.22998 145.084244 3597.629883 160.075989 6861.399902 175.981552 6519.160156 199.981186 1733.339966 203.29306 1646.069946 208.094162 25153.359375 229.766632 1651.630005 240.027405 2013.599976 240.066376 23334.509766 242.083328 2181.560059 263.013 21624.740234 272.04126 1948.160034 274.05368 4821.109863 316.064697 12606.910156 344.214325 7633.299805 361.085999 74771.632812 361.198425 5594.459961 361.241882 13251.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016286334 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartic acid_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C25H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(25(32)33)19-23(29)26-20(2)24(30)31/h10-11,20-21H,3-9,12-19H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/b11-10-/t20-,21-/m0/s1 INCHIAUX=ORUTUFUTAUVHCY-LDFOOHBJSA-N PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286334 SCANS=7670 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286336 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-25(23-24(2)3)28(33)31-22-19-20-26(31)29(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,32)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SFIIAWFBEYXQQA-MRMKNCAQSA-N PUBMED=AP_226.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286336 SCANS=7671 60.40543 1586.280029 62.339279 1637.540039 69.07058 3581.300049 71.489632 1561.189941 81.070633 1893.01001 84.081238 4548.100098 86.097107 66919.929688 86.102364 3571.570068 92.547371 2378.169922 95.086166 4511.709961 100.076424 2882.719971 101.689041 1721.48999 103.123413 12223.740234 105.070358 4913.259766 107.085876 4478.700195 112.076477 3772.959961 112.440964 1619.780029 119.085899 6498.069824 120.274094 2326.310059 121.101799 2160.25 121.90152 1884.829956 123.08078 2964.050049 124.835991 1694.26001 131.085983 5296.850098 133.101196 6126.700195 143.085159 2281.350098 145.101471 4638.890137 147.079651 1989.329956 147.117065 2790.050049 157.101273 7314.609863 159.11705 7708.169922 161.132446 2925.27002 168.138306 7755.560059 169.100708 2333.01001 171.116974 7110.549805 181.102295 1888.920044 183.116608 4386.839844 185.132568 4166.490234 185.165298 5577.950195 197.133621 2253.899902 199.14888 5339.990234 209.132538 8323.230469 211.147583 5481.410156 213.1633 9707.669922 223.147903 2344.110107 225.16362 3432.820068 227.143402 6538.850098 227.179367 5296.640137 237.163757 2070.209961 239.179962 2525.379883 241.194855 3736.790039 263.180298 2267.310059 276.648926 1822.920044 295.24353 2525.379883 319.242218 7258.509766 319.590973 2050.26001 337.251526 9627.679688 422.339783 5451.370117 439.368378 70819.84375 457.378387 33689.128906 475.38974 32364.220703 493.400085 216659.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016286338 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-glutamate_L-proline (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)31-25(22-23-28(34)35)29(36)32-24-19-20-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,34,35)(H,37,38)/p-1/t25-,26-/m0/s1 INCHIAUX=ITKBVWRHOPGIAB-UIOOFZCWSA-M PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286338 SCANS=7672 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286340 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-alanine (known isomers: 10; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C26H46N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(29)28-22(26(33)34)19-20-24(30)27-21(2)25(31)32/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34)/p-1/b11-10-/t21-,22-/m0/s1 INCHIAUX=NNHCAQZVZAZBQY-VJLWCUKXSA-M PUBMED=AP_226.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286340 SCANS=7673 51.493832 1606.430054 54.541691 1430.290039 55.055061 1865.040039 59.033279 1552.97998 67.055191 2367.709961 76.039978 24768.75 81.070374 6156.25 85.065369 4255.799805 91.054543 4030.699951 93.070282 5556.22998 95.086014 9588.379883 101.014664 1947.459961 105.070221 14787.370117 107.085892 12679.55957 109.101387 8819.280273 119.085907 15449.280273 121.101257 5934.75 123.080513 5219.060059 123.11734 4169.370117 129.070023 2100.01001 131.085526 10391.75 133.101181 14726.419922 135.116745 2521.810059 143.085144 9565.030273 145.10144 16121.0 147.116943 13690.049805 149.0961 4074.879883 149.13295 2675.530029 152.107758 2172.199951 155.08522 4411.600098 157.101105 19443.029297 158.081238 28926.210938 159.116791 21550.269531 160.658401 2302.5 161.132568 8458.519531 161.526077 1991.27002 169.101074 11342.219727 171.116379 15282.450195 173.132309 8292.900391 175.111832 4638.700195 175.147964 6626.589844 181.101822 3828.429932 183.11673 15656.0 185.096405 3250.600098 185.132507 16012.330078 187.111588 4365.640137 187.148209 6689.910156 189.127106 4426.97998 189.162994 2201.469971 197.132919 8837.599609 198.112762 4851.549805 199.148087 22803.990234 201.127258 2512.419922 201.163803 8580.980469 209.132278 57179.960938 211.148102 15625.530273 212.128403 2639.830078 213.163651 27075.189453 215.180191 3970.199951 223.147598 11349.230469 224.128967 3264.090088 225.164032 14245.80957 227.143356 34462.398438 227.178207 14904.410156 229.158752 7506.549805 237.16362 6107.759766 239.178894 5355.259766 241.159012 5286.549805 241.194305 7791.140137 243.173782 5849.370117 249.164337 3326.189941 251.178253 2166.350098 252.159851 2192.48999 253.19455 3269.040039 255.174957 5108.040039 255.210678 2817.110107 263.178772 4389.97998 265.194244 2405.439941 277.194183 5072.399902 279.21051 2997.709961 293.225983 6079.709961 295.20517 5809.25 295.241638 7632.080078 302.175629 2480.080078 309.221802 2446.110107 309.256287 4478.419922 318.205505 4357.459961 319.241638 64272.570312 337.252167 127835.15625 370.241089 2445.810059 394.273041 3536.620117 412.284302 317465.34375 430.294861 96771.453125 430.354858 3020.310059 448.305908 13432.0 466.31662 7355.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286342 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m1/s1 INCHIAUX=AUAVPDRQCCQGBZ-OELXBGIFSA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286342 SCANS=7674 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286345 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-glutamate (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)32-24-19-20-26(32)29(36)31-25(30(37)38)22-23-28(34)35/h25-26H,2-24H2,1H3,(H,31,36)(H,34,35)(H,37,38)/p-2/t25-,26-/m0/s1 INCHIAUX=YMLCQBXTWUQDFK-UIOOFZCWSA-L PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286345 SCANS=7675 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286347 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-23(27(33)34)20-21-25(32)30-26(22(2)3)28(35)36/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/p-1/b12-11-/t23-,26-/m0/s1 INCHIAUX=MLHOGWCHSPWZNL-DZLQFSGCSA-M PUBMED=AP_226.mzML:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286347 SCANS=7676 72.081444 3680.77002 92.22419 1773.719971 92.547203 3886.790039 118.086441 8951.349609 119.085762 3008.709961 133.101074 4448.410156 143.285645 1605.560059 145.101532 2502.280029 147.11731 1919.920044 157.100082 2127.439941 171.116608 4032.370117 173.132492 4096.189941 185.133057 3624.629883 195.116486 3092.379883 197.131821 2971.689941 199.148361 2789.560059 213.12735 4479.790039 213.163452 5739.419922 215.053925 1890.319946 215.144608 2661.159912 279.211731 4754.279785 279.476868 1976.050049 281.226501 21957.550781 299.236115 2046.170044 305.22641 8029.080078 323.236755 25184.830078 368.600098 1983.150024 387.348816 2012.910034 399.238647 1851.209961 417.333405 1978.22998 440.31543 38588.460938 456.982269 1949.219971 458.325684 16561.730469 476.338348 9811.400391 494.348907 3882.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016286349 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_226.mzML:scan:2985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286349 SCANS=7677 55.05518 10714.629883 55.707031 1499.76001 57.068199 1622.22998 57.070782 22696.519531 67.055023 2464.51001 69.070587 6672.330078 70.065933 158108.0625 71.06295 2370.149902 71.069252 33662.769531 71.086159 2381.969971 73.478813 1461.829956 81.070572 4128.560059 82.074013 2104.060059 83.086197 13641.360352 84.089333 2529.469971 88.112663 3659.310059 91.721077 1535.800049 92.553093 2518.72998 95.086014 6214.390137 96.089203 1875.829956 97.101807 2874.449951 97.494408 1544.849976 98.105026 1905.77002 98.984573 11153.110352 101.096573 22484.419922 108.131706 1766.640015 109.101669 4670.509766 114.066513 1546.26001 116.070923 385180.59375 117.067757 5717.589844 117.074364 103364.742188 117.51165 1605.709961 121.101631 3712.469971 124.999763 4137.959961 135.116638 2357.22998 143.010406 9356.400391 144.080826 45367.730469 149.023712 2950.179932 161.107025 3229.620117 199.073044 56810.121094 214.216461 3296.540039 222.857208 1625.23999 299.160889 12607.400391 323.572998 2215.030029 328.346191 3107.159912 329.349487 4229.0 335.312775 10609.959961 363.312256 2473.679932 381.319061 189916.671875 389.036255 1928.079956 399.429779 70623.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016286351 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_226.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286351 SCANS=7678 54.488701 1564.619995 65.039627 2995.459961 84.08139 8500.929688 86.097092 7943.560059 91.054779 90184.476562 93.070503 2153.050049 95.049652 38837.199219 103.054642 6069.75 107.049423 6959.919922 109.06498 5388.47998 112.982536 1999.579956 118.065132 4208.810059 119.049393 209375.875 121.065109 8966.0 123.044243 327563.125 130.086288 3499.959961 136.075729 1017023.5625 137.059662 5662.100098 147.044006 156726.828125 147.112381 3236.689941 149.193253 1945.400024 158.026138 3081.969971 160.075821 3227.060059 165.054626 894783.75 172.075485 5902.069824 182.081192 900848.25 188.036636 2430.350098 188.08844 1838.329956 189.103912 2516.97998 200.070923 3962.540039 204.031006 4564.870117 217.09697 2422.110107 232.025833 2175.530029 247.045517 4319.279785 271.110504 2656.290039 289.12146 3948.830078 299.104065 4198.910156 317.115692 21491.769531 346.175751 6040.430176 363.202301 7768.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016286353 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_226.mzML:scan:478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286353 SCANS=7679 56.050098 1559.290039 70.062347 1741.280029 70.06588 25568.929688 71.286011 1051.959961 74.024361 2208.399902 78.980919 1091.5 90.055344 1471.77002 96.044594 1776.219971 97.724182 1265.630005 98.096817 3864.639893 113.07119 20343.220703 114.055351 15124.94043 118.086548 2115.02002 131.128952 1831.599976 132.995346 1401.040039 138.091553 1703.560059 139.050049 4909.02002 141.066223 2582.909912 142.086319 73446.257812 166.053574 3345.600098 166.235046 1131.050049 184.096863 12239.200195 185.092438 3418.060059 187.106888 1610.939941 200.547318 1521.97998 208.375977 1481.130005 225.148987 1383.97998 231.097275 9567.099609 242.062759 1467.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016286355 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_226.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286355 SCANS=7680 54.488701 1564.619995 65.039627 2995.459961 84.08139 8500.929688 86.097092 7943.560059 91.054779 90184.476562 93.070503 2153.050049 95.049652 38837.199219 103.054642 6069.75 107.049423 6959.919922 109.06498 5388.47998 112.982536 1999.579956 118.065132 4208.810059 119.049393 209375.875 121.065109 8966.0 123.044243 327563.125 130.086288 3499.959961 136.075729 1017023.5625 137.059662 5662.100098 147.044006 156726.828125 147.112381 3236.689941 149.193253 1945.400024 158.026138 3081.969971 160.075821 3227.060059 165.054626 894783.75 172.075485 5902.069824 182.081192 900848.25 188.036636 2430.350098 188.08844 1838.329956 189.103912 2516.97998 200.070923 3962.540039 204.031006 4564.870117 217.09697 2422.110107 232.025833 2175.530029 247.045517 4319.279785 271.110504 2656.290039 289.12146 3948.830078 299.104065 4198.910156 317.115692 21491.769531 346.175751 6040.430176 363.202301 7768.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016286357 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_glycine (known isomers: 10; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)28-22(20-24(30)31)26(34)27-21-25(32)33/h9-10,22H,2-8,11-21H2,1H3,(H,27,34)(H,28,29)(H,30,31)(H,32,33)/p-1/b10-9-/t22-/m0/s1 INCHIAUX=BIZLBHLBJMFAOZ-DYYZXQNHSA-M PUBMED=AP_226.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286357 SCANS=7681 51.493832 1606.430054 54.541691 1430.290039 55.055061 1865.040039 59.033279 1552.97998 67.055191 2367.709961 76.039978 24768.75 81.070374 6156.25 85.065369 4255.799805 91.054543 4030.699951 93.070282 5556.22998 95.086014 9588.379883 101.014664 1947.459961 105.070221 14787.370117 107.085892 12679.55957 109.101387 8819.280273 119.085907 15449.280273 121.101257 5934.75 123.080513 5219.060059 123.11734 4169.370117 129.070023 2100.01001 131.085526 10391.75 133.101181 14726.419922 135.116745 2521.810059 143.085144 9565.030273 145.10144 16121.0 147.116943 13690.049805 149.0961 4074.879883 149.13295 2675.530029 152.107758 2172.199951 155.08522 4411.600098 157.101105 19443.029297 158.081238 28926.210938 159.116791 21550.269531 160.658401 2302.5 161.132568 8458.519531 161.526077 1991.27002 169.101074 11342.219727 171.116379 15282.450195 173.132309 8292.900391 175.111832 4638.700195 175.147964 6626.589844 181.101822 3828.429932 183.11673 15656.0 185.096405 3250.600098 185.132507 16012.330078 187.111588 4365.640137 187.148209 6689.910156 189.127106 4426.97998 189.162994 2201.469971 197.132919 8837.599609 198.112762 4851.549805 199.148087 22803.990234 201.127258 2512.419922 201.163803 8580.980469 209.132278 57179.960938 211.148102 15625.530273 212.128403 2639.830078 213.163651 27075.189453 215.180191 3970.199951 223.147598 11349.230469 224.128967 3264.090088 225.164032 14245.80957 227.143356 34462.398438 227.178207 14904.410156 229.158752 7506.549805 237.16362 6107.759766 239.178894 5355.259766 241.159012 5286.549805 241.194305 7791.140137 243.173782 5849.370117 249.164337 3326.189941 251.178253 2166.350098 252.159851 2192.48999 253.19455 3269.040039 255.174957 5108.040039 255.210678 2817.110107 263.178772 4389.97998 265.194244 2405.439941 277.194183 5072.399902 279.21051 2997.709961 293.225983 6079.709961 295.20517 5809.25 295.241638 7632.080078 302.175629 2480.080078 309.221802 2446.110107 309.256287 4478.419922 318.205505 4357.459961 319.241638 64272.570312 337.252167 127835.15625 370.241089 2445.810059 394.273041 3536.620117 412.284302 317465.34375 430.294861 96771.453125 430.354858 3020.310059 448.305908 13432.0 466.31662 7355.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286359 PEPMASS=497.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C27H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)29-23(27(34)35)21-25(31)28-22(2)26(32)33/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)(H,34,35)/b11-10-/t22-,23-/m0/s1 INCHIAUX=HGMMHAFPJURGLG-NXDWNWMYSA-N PUBMED=AP_226.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286359 SCANS=7682 59.109241 1681.189941 71.741997 1525.089966 78.748238 1687.609985 90.055481 7075.790039 105.960098 1769.859985 107.086227 2240.02002 111.302353 1648.040039 119.08606 2242.780029 121.019386 1602.47998 125.45591 1666.22998 133.101181 2520.040039 133.39505 1973.819946 157.101059 1838.900024 171.11554 2832.459961 172.096649 3820.290039 183.118805 2158.929932 185.132568 2324.689941 199.148514 3061.75 201.163513 2537.429932 209.132401 7692.47998 211.148697 3453.949951 213.164124 1995.359985 227.142227 4648.75 319.24231 12457.349609 326.958435 1720.540039 327.177399 1961.890015 337.252411 20795.269531 426.299469 43797.761719 444.310608 12454.870117 447.935944 2141.060059 462.322021 3198.389893 480.330078 2103.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016286361 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-proline_L-serine (known isomers: 10; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-11-15-21(30)16-12-9-7-5-6-8-10-13-18-24(31)28-19-14-17-23(28)25(32)27-22(20-29)26(33)34/h9,12,21-23,29-30H,2-8,10-11,13-20H2,1H3,(H,27,32)(H,33,34)/b12-9-/t21-,22+,23+/m1/s1 INCHIAUX=NFAOYQWQJVRJTL-UTYXWIEPSA-N PUBMED=AP_226.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286361 SCANS=7683 51.493832 1606.430054 54.541691 1430.290039 55.055061 1865.040039 59.033279 1552.97998 67.055191 2367.709961 76.039978 24768.75 81.070374 6156.25 85.065369 4255.799805 91.054543 4030.699951 93.070282 5556.22998 95.086014 9588.379883 101.014664 1947.459961 105.070221 14787.370117 107.085892 12679.55957 109.101387 8819.280273 119.085907 15449.280273 121.101257 5934.75 123.080513 5219.060059 123.11734 4169.370117 129.070023 2100.01001 131.085526 10391.75 133.101181 14726.419922 135.116745 2521.810059 143.085144 9565.030273 145.10144 16121.0 147.116943 13690.049805 149.0961 4074.879883 149.13295 2675.530029 152.107758 2172.199951 155.08522 4411.600098 157.101105 19443.029297 158.081238 28926.210938 159.116791 21550.269531 160.658401 2302.5 161.132568 8458.519531 161.526077 1991.27002 169.101074 11342.219727 171.116379 15282.450195 173.132309 8292.900391 175.111832 4638.700195 175.147964 6626.589844 181.101822 3828.429932 183.11673 15656.0 185.096405 3250.600098 185.132507 16012.330078 187.111588 4365.640137 187.148209 6689.910156 189.127106 4426.97998 189.162994 2201.469971 197.132919 8837.599609 198.112762 4851.549805 199.148087 22803.990234 201.127258 2512.419922 201.163803 8580.980469 209.132278 57179.960938 211.148102 15625.530273 212.128403 2639.830078 213.163651 27075.189453 215.180191 3970.199951 223.147598 11349.230469 224.128967 3264.090088 225.164032 14245.80957 227.143356 34462.398438 227.178207 14904.410156 229.158752 7506.549805 237.16362 6107.759766 239.178894 5355.259766 241.159012 5286.549805 241.194305 7791.140137 243.173782 5849.370117 249.164337 3326.189941 251.178253 2166.350098 252.159851 2192.48999 253.19455 3269.040039 255.174957 5108.040039 255.210678 2817.110107 263.178772 4389.97998 265.194244 2405.439941 277.194183 5072.399902 279.21051 2997.709961 293.225983 6079.709961 295.20517 5809.25 295.241638 7632.080078 302.175629 2480.080078 309.221802 2446.110107 309.256287 4478.419922 318.205505 4357.459961 319.241638 64272.570312 337.252167 127835.15625 370.241089 2445.810059 394.273041 3536.620117 412.284302 317465.34375 430.294861 96771.453125 430.354858 3020.310059 448.305908 13432.0 466.31662 7355.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286363 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-25-20-19-22-27(32)30(36)34-26-21-23-28(34)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,35)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=SSIYHIYITRHYIE-XODFVHPTSA-N PUBMED=AP_226.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286363 SCANS=7684 51.781841 1695.170044 58.065979 3762.330078 61.166389 1818.300049 61.467812 1639.48999 63.04792 1831.829956 65.440941 1797.390015 70.444794 1672.579956 72.081589 62319.601562 74.604042 1955.640015 77.890503 1725.920044 81.070396 2217.969971 84.045143 3869.610107 84.081512 3360.189941 92.547867 4042.310059 93.070396 3015.629883 95.086166 3204.22998 99.067749 2281.73999 105.070267 4493.209961 107.085854 4462.930176 107.148369 2159.27002 109.101639 2674.290039 112.076057 48988.78125 112.112297 10948.519531 114.091499 12807.450195 119.085823 4620.060059 121.101578 3949.290039 129.138489 3734.189941 131.085541 2185.449951 133.101562 4238.870117 135.116669 3560.570068 140.106827 5961.950195 143.086243 2156.889893 145.101562 4869.709961 147.116547 5407.370117 157.100677 2748.139893 157.133316 2297.469971 159.117111 8150.069824 161.132919 3774.600098 168.138016 2748.360107 169.101562 3746.149902 171.117432 3266.050049 173.13179 3110.850098 185.132782 9054.629883 187.148453 6135.160156 199.147781 5648.810059 201.164291 2451.060059 209.132919 8237.009766 211.14827 9330.650391 213.163742 6862.169922 225.16391 3212.070068 227.179733 5242.75 237.165024 2281.820068 239.179993 3366.550049 263.178284 2295.080078 277.194153 2634.97998 293.226257 9192.459961 295.242065 7670.700195 311.237061 8299.169922 319.241882 13024.980469 335.603302 2812.689941 337.253723 10874.879883 371.632172 2108.51001 394.259949 3614.840088 394.310638 62975.300781 394.359985 4169.529785 411.336487 9332.639648 412.321136 48751.691406 429.348267 10704.69043 430.331726 44831.289062 447.358612 11326.120117 448.341858 35751.5 465.368927 25807.130859 483.392151 12203.209961 501.405304 30177.720703 518.432922 7178.060059 519.415588 121585.828125 523.272766 2238.449951 536.442078 464648.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016286365 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_226.mzML:scan:2985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286365 SCANS=7685 55.05518 10714.629883 55.707031 1499.76001 57.068199 1622.22998 57.070782 22696.519531 67.055023 2464.51001 69.070587 6672.330078 70.065933 158108.0625 71.06295 2370.149902 71.069252 33662.769531 71.086159 2381.969971 73.478813 1461.829956 81.070572 4128.560059 82.074013 2104.060059 83.086197 13641.360352 84.089333 2529.469971 88.112663 3659.310059 91.721077 1535.800049 92.553093 2518.72998 95.086014 6214.390137 96.089203 1875.829956 97.101807 2874.449951 97.494408 1544.849976 98.105026 1905.77002 98.984573 11153.110352 101.096573 22484.419922 108.131706 1766.640015 109.101669 4670.509766 114.066513 1546.26001 116.070923 385180.59375 117.067757 5717.589844 117.074364 103364.742188 117.51165 1605.709961 121.101631 3712.469971 124.999763 4137.959961 135.116638 2357.22998 143.010406 9356.400391 144.080826 45367.730469 149.023712 2950.179932 161.107025 3229.620117 199.073044 56810.121094 214.216461 3296.540039 222.857208 1625.23999 299.160889 12607.400391 323.572998 2215.030029 328.346191 3107.159912 329.349487 4229.0 335.312775 10609.959961 363.312256 2473.679932 381.319061 189916.671875 389.036255 1928.079956 399.429779 70623.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016286367 PEPMASS=537.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-proline (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C30H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)31-25(29(35)36)22-23-28(34)32-24-19-20-26(32)30(37)38/h9-10,25-26H,2-8,11-24H2,1H3,(H,31,33)(H,35,36)(H,37,38)/p-1/b10-9-/t25-,26-/m0/s1 INCHIAUX=PPVURHIVTZOSBL-WMCXYWROSA-M PUBMED=AP_226.mzML:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286367 SCANS=7686 65.469421 1538.26001 66.922531 1506.380005 67.730377 1833.319946 76.884193 1665.069946 88.040237 1822.939941 105.070374 2028.130005 109.142113 2078.959961 119.086708 1972.380005 121.101959 2198.860107 129.102249 5339.350098 145.101242 2131.25 147.116379 2316.340088 147.697525 1877.099976 157.100403 1944.050049 159.116547 2534.800049 161.128677 8042.069824 171.116394 4573.970215 173.132645 4809.02002 173.699509 2301.379883 185.13356 3680.879883 186.747238 2040.790039 195.116608 3061.199951 197.132233 2405.550049 199.148071 2843.389893 211.148697 2086.75 213.127335 4814.089844 253.966293 2261.659912 279.147156 11523.25 279.211304 4011.780029 281.162109 13216.709961 281.197205 2897.169922 281.226044 20177.650391 305.224976 3956.629883 307.340759 2872.419922 323.237091 18859.009766 451.331512 20703.269531 469.342834 4382.839844 483.35968 14107.610352 501.370514 9468.599609 519.375732 5103.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016286370 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(31)30-22-17-18-24(30)27(34)29-23(28(35)36)20-21-26(32)33/h23-24H,2-22H2,1H3,(H,29,34)(H,32,33)(H,35,36)/p-2/t23-,24-/m0/s1 INCHIAUX=WYTWXIXPZCYIIN-ZEQRLZLVSA-L PUBMED=AP_226.mzML:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286370 SCANS=7687 72.081444 3680.77002 92.22419 1773.719971 92.547203 3886.790039 118.086441 8951.349609 119.085762 3008.709961 133.101074 4448.410156 143.285645 1605.560059 145.101532 2502.280029 147.11731 1919.920044 157.100082 2127.439941 171.116608 4032.370117 173.132492 4096.189941 185.133057 3624.629883 195.116486 3092.379883 197.131821 2971.689941 199.148361 2789.560059 213.12735 4479.790039 213.163452 5739.419922 215.053925 1890.319946 215.144608 2661.159912 279.211731 4754.279785 279.476868 1976.050049 281.226501 21957.550781 299.236115 2046.170044 305.22641 8029.080078 323.236755 25184.830078 368.600098 1983.150024 387.348816 2012.910034 399.238647 1851.209961 417.333405 1978.22998 440.31543 38588.460938 456.982269 1949.219971 458.325684 16561.730469 476.338348 9811.400391 494.348907 3882.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016286372 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-glutamate (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)30-25(22-23(2)3)28(35)31-24(29(36)37)20-21-27(33)34/h11-12,23-25H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/p-2/b12-11-/t24-,25-/m0/s1 INCHIAUX=GQFSPHSRBUKKDJ-OIHVYVJTSA-L PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286372 SCANS=7688 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286374 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-glutamate (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)30-25(22-23(2)3)28(35)31-24(29(36)37)20-21-27(33)34/h11-12,23-25H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/p-2/b12-11-/t24-,25-/m0/s1 INCHIAUX=GQFSPHSRBUKKDJ-OIHVYVJTSA-L PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286374 SCANS=7689 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286376 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-isoleucine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/p-1/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=DWPKBDNBNDPSPW-ZXFPNEFBSA-M PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286376 SCANS=7690 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286378 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-aspartic acid_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C25H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(28)26-20(19-23(29)30)24(31)27-18-15-16-21(27)25(32)33/h20-21H,2-19H2,1H3,(H,26,28)(H,29,30)(H,32,33)/t20-,21-/m0/s1 INCHIAUX=JERDZSWLKBXROM-SFTDATJTSA-N PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286378 SCANS=7691 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286380 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_glycine (known isomers: 10; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)28-22(20-24(30)31)26(34)27-21-25(32)33/h9-10,22H,2-8,11-21H2,1H3,(H,27,34)(H,28,29)(H,30,31)(H,32,33)/b10-9-/t22-/m0/s1 INCHIAUX=BIZLBHLBJMFAOZ-DYYZXQNHSA-N PUBMED=AP_226.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286380 SCANS=7692 51.493832 1606.430054 54.541691 1430.290039 55.055061 1865.040039 59.033279 1552.97998 67.055191 2367.709961 76.039978 24768.75 81.070374 6156.25 85.065369 4255.799805 91.054543 4030.699951 93.070282 5556.22998 95.086014 9588.379883 101.014664 1947.459961 105.070221 14787.370117 107.085892 12679.55957 109.101387 8819.280273 119.085907 15449.280273 121.101257 5934.75 123.080513 5219.060059 123.11734 4169.370117 129.070023 2100.01001 131.085526 10391.75 133.101181 14726.419922 135.116745 2521.810059 143.085144 9565.030273 145.10144 16121.0 147.116943 13690.049805 149.0961 4074.879883 149.13295 2675.530029 152.107758 2172.199951 155.08522 4411.600098 157.101105 19443.029297 158.081238 28926.210938 159.116791 21550.269531 160.658401 2302.5 161.132568 8458.519531 161.526077 1991.27002 169.101074 11342.219727 171.116379 15282.450195 173.132309 8292.900391 175.111832 4638.700195 175.147964 6626.589844 181.101822 3828.429932 183.11673 15656.0 185.096405 3250.600098 185.132507 16012.330078 187.111588 4365.640137 187.148209 6689.910156 189.127106 4426.97998 189.162994 2201.469971 197.132919 8837.599609 198.112762 4851.549805 199.148087 22803.990234 201.127258 2512.419922 201.163803 8580.980469 209.132278 57179.960938 211.148102 15625.530273 212.128403 2639.830078 213.163651 27075.189453 215.180191 3970.199951 223.147598 11349.230469 224.128967 3264.090088 225.164032 14245.80957 227.143356 34462.398438 227.178207 14904.410156 229.158752 7506.549805 237.16362 6107.759766 239.178894 5355.259766 241.159012 5286.549805 241.194305 7791.140137 243.173782 5849.370117 249.164337 3326.189941 251.178253 2166.350098 252.159851 2192.48999 253.19455 3269.040039 255.174957 5108.040039 255.210678 2817.110107 263.178772 4389.97998 265.194244 2405.439941 277.194183 5072.399902 279.21051 2997.709961 293.225983 6079.709961 295.20517 5809.25 295.241638 7632.080078 302.175629 2480.080078 309.221802 2446.110107 309.256287 4478.419922 318.205505 4357.459961 319.241638 64272.570312 337.252167 127835.15625 370.241089 2445.810059 394.273041 3536.620117 412.284302 317465.34375 430.294861 96771.453125 430.354858 3020.310059 448.305908 13432.0 466.31662 7355.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286382 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_226.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286382 SCANS=7693 54.488701 1564.619995 65.039627 2995.459961 84.08139 8500.929688 86.097092 7943.560059 91.054779 90184.476562 93.070503 2153.050049 95.049652 38837.199219 103.054642 6069.75 107.049423 6959.919922 109.06498 5388.47998 112.982536 1999.579956 118.065132 4208.810059 119.049393 209375.875 121.065109 8966.0 123.044243 327563.125 130.086288 3499.959961 136.075729 1017023.5625 137.059662 5662.100098 147.044006 156726.828125 147.112381 3236.689941 149.193253 1945.400024 158.026138 3081.969971 160.075821 3227.060059 165.054626 894783.75 172.075485 5902.069824 182.081192 900848.25 188.036636 2430.350098 188.08844 1838.329956 189.103912 2516.97998 200.070923 3962.540039 204.031006 4564.870117 217.09697 2422.110107 232.025833 2175.530029 247.045517 4319.279785 271.110504 2656.290039 289.12146 3948.830078 299.104065 4198.910156 317.115692 21491.769531 346.175751 6040.430176 363.202301 7768.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016286385 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286385 SCANS=7694 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286387 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_226.mzML:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286387 SCANS=7695 72.089432 1991.72998 86.096916 1568.599976 90.055458 8593.80957 91.058868 2051.620117 99.044441 5950.089844 116.070992 3466.76001 129.102402 7901.529785 130.105835 5209.77002 148.12944 1296.849976 156.138138 12650.990234 157.142029 21149.480469 200.127441 1517.880005 201.195389 7104.939941 202.199875 19297.990234 204.371933 1560.920044 209.128067 6396.149902 227.140015 3382.459961 273.157806 2649.97998 273.239136 3360.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016286389 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartate_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(19-23(29)30)24(31)26-20(2)25(32)33/h10-11,20-21H,3-9,12-19H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)/p-1/b11-10-/t20-,21-/m0/s1 INCHIAUX=GASFZOHXRCLXTJ-LDFOOHBJSA-M PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286389 SCANS=7696 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286391 PEPMASS=379.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-cysteine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O5S/c1-2-3-4-5-16(22)19-15(11-26)17(23)20-14(18(24)25)10-12-6-8-13(21)9-7-12/h1,6-9,14-15,21,26H,3-5,10-11H2,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=CWYRSDQMYBTOGI-GJZGRUSLSA-N PUBMED=AP_226.mzML:scan:1994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286391 SCANS=7697 50.089241 1116.25 59.931702 1325.069946 64.547882 1251.189941 71.086479 2706.550049 92.547813 1948.859985 93.111816 1523.109985 105.034126 6155.859863 117.057823 1512.77002 130.065323 17942.509766 130.249786 1499.97998 135.401596 1905.290039 143.073502 2824.120117 144.08078 14182.820312 148.042908 5361.939941 158.096359 10059.120117 167.073395 3002.879883 168.080688 21860.880859 168.093521 1620.48999 177.069458 1964.180054 177.19989 1498.430054 179.084808 1525.829956 186.091278 169993.8125 194.047928 8524.299805 203.073013 2333.840088 204.080872 9902.429688 222.091187 2202.209961 232.075562 45484.601562 238.261658 1760.390015 250.086075 39931.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016286393 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_D-serine_L-proline (known isomers: 10; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-11-15-21(30)16-12-9-7-5-6-8-10-13-18-24(31)27-22(20-29)25(32)28-19-14-17-23(28)26(33)34/h9,12,21-23,29-30H,2-8,10-11,13-20H2,1H3,(H,27,31)(H,33,34)/b12-9-/t21-,22-,23+/m1/s1 INCHIAUX=XUFQJPREOTYLON-WQRRBILSSA-N PUBMED=AP_226.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286393 SCANS=7698 51.493832 1606.430054 54.541691 1430.290039 55.055061 1865.040039 59.033279 1552.97998 67.055191 2367.709961 76.039978 24768.75 81.070374 6156.25 85.065369 4255.799805 91.054543 4030.699951 93.070282 5556.22998 95.086014 9588.379883 101.014664 1947.459961 105.070221 14787.370117 107.085892 12679.55957 109.101387 8819.280273 119.085907 15449.280273 121.101257 5934.75 123.080513 5219.060059 123.11734 4169.370117 129.070023 2100.01001 131.085526 10391.75 133.101181 14726.419922 135.116745 2521.810059 143.085144 9565.030273 145.10144 16121.0 147.116943 13690.049805 149.0961 4074.879883 149.13295 2675.530029 152.107758 2172.199951 155.08522 4411.600098 157.101105 19443.029297 158.081238 28926.210938 159.116791 21550.269531 160.658401 2302.5 161.132568 8458.519531 161.526077 1991.27002 169.101074 11342.219727 171.116379 15282.450195 173.132309 8292.900391 175.111832 4638.700195 175.147964 6626.589844 181.101822 3828.429932 183.11673 15656.0 185.096405 3250.600098 185.132507 16012.330078 187.111588 4365.640137 187.148209 6689.910156 189.127106 4426.97998 189.162994 2201.469971 197.132919 8837.599609 198.112762 4851.549805 199.148087 22803.990234 201.127258 2512.419922 201.163803 8580.980469 209.132278 57179.960938 211.148102 15625.530273 212.128403 2639.830078 213.163651 27075.189453 215.180191 3970.199951 223.147598 11349.230469 224.128967 3264.090088 225.164032 14245.80957 227.143356 34462.398438 227.178207 14904.410156 229.158752 7506.549805 237.16362 6107.759766 239.178894 5355.259766 241.159012 5286.549805 241.194305 7791.140137 243.173782 5849.370117 249.164337 3326.189941 251.178253 2166.350098 252.159851 2192.48999 253.19455 3269.040039 255.174957 5108.040039 255.210678 2817.110107 263.178772 4389.97998 265.194244 2405.439941 277.194183 5072.399902 279.21051 2997.709961 293.225983 6079.709961 295.20517 5809.25 295.241638 7632.080078 302.175629 2480.080078 309.221802 2446.110107 309.256287 4478.419922 318.205505 4357.459961 319.241638 64272.570312 337.252167 127835.15625 370.241089 2445.810059 394.273041 3536.620117 412.284302 317465.34375 430.294861 96771.453125 430.354858 3020.310059 448.305908 13432.0 466.31662 7355.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286395 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)19-9-5-3-7-12(17)15(22)20-10-6-4-8-13(18)16(23)24/h12-13H,1,3-10,17-18H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=OXAZKTCWQLAYDY-STQMWFEESA-N PUBMED=AP_226.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286395 SCANS=7699 53.24057 1313.589966 54.292782 1690.48999 56.014042 3744.820068 56.494339 1309.959961 58.066021 45749.128906 67.104637 1445.47998 70.065918 88282.007812 71.223557 2065.810059 84.044937 4663.839844 84.081367 36860.789062 86.097069 64473.539062 97.988533 1605.25 98.096817 24223.189453 114.055206 15805.450195 129.102341 1572394.0 141.102203 21864.640625 142.086304 452675.25 157.16745 1820.040039 169.097076 146571.125 170.081039 43409.621094 188.029953 1755.140015 199.086761 1918.790039 215.138962 243705.296875 227.140167 2140.320068 227.174591 3932.169922 238.590958 2760.76001 239.090179 2925.360107 239.593811 1820.26001 272.232178 2375.110107 298.175598 6937.140137 308.138214 2045.849976 343.155823 3817.449951 343.233765 50509.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016286397 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)20-13(8-3-5-9-17)15(22)19-10-6-4-7-12(18)16(23)24/h12-13H,1,3-10,17-18H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=ASLYAAGADOFRRP-STQMWFEESA-N PUBMED=AP_226.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286397 SCANS=7700 53.24057 1313.589966 54.292782 1690.48999 56.014042 3744.820068 56.494339 1309.959961 58.066021 45749.128906 67.104637 1445.47998 70.065918 88282.007812 71.223557 2065.810059 84.044937 4663.839844 84.081367 36860.789062 86.097069 64473.539062 97.988533 1605.25 98.096817 24223.189453 114.055206 15805.450195 129.102341 1572394.0 141.102203 21864.640625 142.086304 452675.25 157.16745 1820.040039 169.097076 146571.125 170.081039 43409.621094 188.029953 1755.140015 199.086761 1918.790039 215.138962 243705.296875 227.140167 2140.320068 227.174591 3932.169922 238.590958 2760.76001 239.090179 2925.360107 239.593811 1820.26001 272.232178 2375.110107 298.175598 6937.140137 308.138214 2045.849976 343.155823 3817.449951 343.233765 50509.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016286399 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-alanine (known isomers: 10; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(29)28-22(19-20-24(30)31)25(32)27-21(2)26(33)34/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)/p-1/b11-10-/t21-,22-/m0/s1 INCHIAUX=BBSOLOARYBGKHU-VJLWCUKXSA-M PUBMED=AP_226.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286399 SCANS=7701 51.493832 1606.430054 54.541691 1430.290039 55.055061 1865.040039 59.033279 1552.97998 67.055191 2367.709961 76.039978 24768.75 81.070374 6156.25 85.065369 4255.799805 91.054543 4030.699951 93.070282 5556.22998 95.086014 9588.379883 101.014664 1947.459961 105.070221 14787.370117 107.085892 12679.55957 109.101387 8819.280273 119.085907 15449.280273 121.101257 5934.75 123.080513 5219.060059 123.11734 4169.370117 129.070023 2100.01001 131.085526 10391.75 133.101181 14726.419922 135.116745 2521.810059 143.085144 9565.030273 145.10144 16121.0 147.116943 13690.049805 149.0961 4074.879883 149.13295 2675.530029 152.107758 2172.199951 155.08522 4411.600098 157.101105 19443.029297 158.081238 28926.210938 159.116791 21550.269531 160.658401 2302.5 161.132568 8458.519531 161.526077 1991.27002 169.101074 11342.219727 171.116379 15282.450195 173.132309 8292.900391 175.111832 4638.700195 175.147964 6626.589844 181.101822 3828.429932 183.11673 15656.0 185.096405 3250.600098 185.132507 16012.330078 187.111588 4365.640137 187.148209 6689.910156 189.127106 4426.97998 189.162994 2201.469971 197.132919 8837.599609 198.112762 4851.549805 199.148087 22803.990234 201.127258 2512.419922 201.163803 8580.980469 209.132278 57179.960938 211.148102 15625.530273 212.128403 2639.830078 213.163651 27075.189453 215.180191 3970.199951 223.147598 11349.230469 224.128967 3264.090088 225.164032 14245.80957 227.143356 34462.398438 227.178207 14904.410156 229.158752 7506.549805 237.16362 6107.759766 239.178894 5355.259766 241.159012 5286.549805 241.194305 7791.140137 243.173782 5849.370117 249.164337 3326.189941 251.178253 2166.350098 252.159851 2192.48999 253.19455 3269.040039 255.174957 5108.040039 255.210678 2817.110107 263.178772 4389.97998 265.194244 2405.439941 277.194183 5072.399902 279.21051 2997.709961 293.225983 6079.709961 295.20517 5809.25 295.241638 7632.080078 302.175629 2480.080078 309.221802 2446.110107 309.256287 4478.419922 318.205505 4357.459961 319.241638 64272.570312 337.252167 127835.15625 370.241089 2445.810059 394.273041 3536.620117 412.284302 317465.34375 430.294861 96771.453125 430.354858 3020.310059 448.305908 13432.0 466.31662 7355.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286402 PEPMASS=499.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C26H46N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)27-21(18-19-24(31)32)25(33)28-22(20-29)26(34)35/h9-10,21-22,29H,2-8,11-20H2,1H3,(H,27,30)(H,28,33)(H,31,32)(H,34,35)/p-1/b10-9-/t21-,22-/m0/s1 INCHIAUX=XDRSIJOHILOJKQ-QXLPFXRRSA-M PUBMED=AP_226.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286402 SCANS=7702 51.229271 1264.209961 56.46104 1834.23999 71.589493 1510.72998 72.478928 1827.180054 73.645073 1623.339966 75.078217 1661.329956 77.098671 1863.359985 90.977028 1811.709961 92.547997 2128.060059 106.050392 5132.709961 119.085938 1509.97998 133.101028 2002.77002 159.11673 2268.120117 175.146515 1985.390015 187.147873 2452.709961 197.132751 2199.5 203.865265 2014.150024 213.162567 2130.48999 279.211517 3005.25 281.226685 11365.120117 294.520996 1816.839966 305.224457 3658.120117 323.237122 18505.089844 332.368286 2022.550049 341.244751 1982.660034 428.278992 15089.419922 446.289856 7935.240234 464.299927 5026.890137 482.310486 3379.939941 509.870117 1890.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016286404 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h13-14,22-23,25-26H,6-12,15-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b14-13-/t25-,26-/m0/s1 INCHIAUX=PYGFNZTYGAXAMI-RQHREDJOSA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286404 SCANS=7703 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286407 PEPMASS=507.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_D-isoleucine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)32-26(22(3)5-2)27(34)31-24(28(35)36)19-23-20-29-21-30-23/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,34)(H,32,33)(H,35,36)/t22-,24+,26-/m1/s1 INCHIAUX=YDUHCBLKMGHVAF-KTIWRFAQSA-N PUBMED=AP_226.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286407 SCANS=7704 65.986458 1592.880005 66.243896 1873.030029 72.081543 26930.789062 75.200394 1878.099976 81.070389 5823.870117 83.086327 2482.100098 91.054901 2828.01001 93.070267 7810.160156 95.085831 8732.80957 97.076492 9017.429688 98.060669 2327.209961 101.1586 2028.699951 105.070213 11504.870117 107.085693 12063.269531 109.101532 4098.569824 111.768066 1926.699951 114.102913 68797.351562 115.087013 6894.22998 117.070053 2920.439941 119.08593 10592.570312 121.101387 8849.05957 123.080467 2293.820068 123.117172 3352.439941 131.085815 11374.540039 131.128891 6310.279785 133.101456 11490.110352 135.11673 6895.609863 140.08197 6114.259766 140.107666 3069.120117 141.850891 2181.139893 143.085648 12239.320312 145.101334 11689.030273 147.116699 10053.929688 149.133041 3236.25 155.085648 6163.839844 157.100525 13539.769531 159.116882 15794.040039 161.095657 4270.129883 161.132385 7971.450195 169.101318 14692.110352 171.116791 33494.941406 173.132217 20369.869141 175.148697 4819.870117 181.103348 2761.310059 182.110123 2490.139893 183.117218 7431.919922 185.132431 20863.679688 187.14827 17574.279297 189.128372 2416.560059 189.164383 2798.129883 195.117203 9077.620117 197.131989 18188.759766 199.147842 23760.849609 201.164413 2416.379883 209.132584 6979.100098 211.148773 11762.089844 213.127045 21887.890625 213.162613 18397.050781 215.143219 8056.899902 223.14801 8794.299805 225.163574 10102.330078 227.14325 6289.129883 227.178635 5365.390137 229.159058 7249.77002 235.148193 2672.139893 237.162903 2370.399902 239.17984 7663.649902 241.160385 5053.609863 243.175629 2891.149902 249.164795 5768.399902 251.17981 4264.939941 253.196213 3798.27002 263.180328 3044.840088 265.194366 3791.610107 267.175415 2698.399902 279.210785 29633.269531 281.226166 110647.328125 281.978851 2101.129883 295.241699 4708.709961 299.237885 2746.409912 305.2258 20433.720703 323.236572 47269.160156 393.32666 6599.620117 394.31073 19815.210938 411.33728 5731.919922 412.321625 3264.159912 419.307129 5044.180176 429.348206 3723.030029 436.332458 51472.121094 437.318115 3168.610107 454.344238 4954.870117 471.366699 4619.589844 489.378845 28722.939453 505.314423 2809.02002 507.390442 1240684.75 END IONS BEGIN IONS TITLE=CCMSLIB00016286409 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_226.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286409 SCANS=7705 51.024109 1999.73999 51.053108 1651.550049 59.92498 1719.959961 61.115471 1708.550049 65.039619 3418.949951 67.160316 1862.819946 67.915283 1998.52002 76.026756 1740.119995 77.039421 5225.040039 79.054932 14644.820312 91.054543 16908.310547 92.546341 3798.98999 93.070389 29274.380859 95.049591 11399.709961 100.53331 2247.449951 103.054642 170111.03125 105.045029 3986.350098 107.04953 59876.101562 110.071022 2438.659912 120.081032 3733486.5 121.065353 2698.110107 131.049179 114379.320312 142.070312 1745.22998 147.812881 2279.75 148.076385 2896.610107 149.059738 84824.359375 149.071655 4286.399902 166.086227 1752032.625 167.069717 3244.159912 196.271896 2119.909912 226.301193 1972.640015 299.923889 2057.060059 302.402985 2267.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016286411 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286411 SCANS=7706 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286413 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)30-26(22(2)3)27(34)29-23(28(35)36)20-21-25(32)33/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/p-2/b12-11-/t23-,26-/m0/s1 INCHIAUX=ACRCVHFQGKTOSI-DZLQFSGCSA-L PUBMED=AP_226.mzML:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286413 SCANS=7707 72.081444 3680.77002 92.22419 1773.719971 92.547203 3886.790039 118.086441 8951.349609 119.085762 3008.709961 133.101074 4448.410156 143.285645 1605.560059 145.101532 2502.280029 147.11731 1919.920044 157.100082 2127.439941 171.116608 4032.370117 173.132492 4096.189941 185.133057 3624.629883 195.116486 3092.379883 197.131821 2971.689941 199.148361 2789.560059 213.12735 4479.790039 213.163452 5739.419922 215.053925 1890.319946 215.144608 2661.159912 279.211731 4754.279785 279.476868 1976.050049 281.226501 21957.550781 299.236115 2046.170044 305.22641 8029.080078 323.236755 25184.830078 368.600098 1983.150024 387.348816 2012.910034 399.238647 1851.209961 417.333405 1978.22998 440.31543 38588.460938 456.982269 1949.219971 458.325684 16561.730469 476.338348 9811.400391 494.348907 3882.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016286415 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartic acid_L-proline (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)31-25(24-28(34)35)29(36)32-23-20-21-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=HCQZFZCHWYSYJV-UIOOFZCWSA-N PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286415 SCANS=7708 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286417 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286417 SCANS=7709 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286419 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,31)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=HGYZFKYJVONTAL-JYLPGNDYSA-N PUBMED=AP_226.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286419 SCANS=7710 52.505959 1673.75 56.396252 1796.5 58.329639 1663.069946 62.89114 2354.060059 69.07048 2803.830078 70.995209 1677.430054 73.389633 1878.880005 79.054909 2126.919922 81.070557 4448.160156 83.603317 1739.97998 84.081367 6624.430176 86.097023 90925.382812 88.470467 1669.660034 89.157837 1613.589966 91.055 3094.530029 93.070343 4625.950195 95.086113 6567.169922 103.123352 27762.310547 105.070168 9093.629883 107.085861 10168.820312 109.101547 4295.640137 112.076347 2268.909912 119.085953 8232.830078 121.101486 4599.129883 129.069504 2692.459961 129.102676 3180.399902 131.085907 8028.75 133.101624 6624.350098 135.11702 3850.820068 143.085358 9850.480469 145.100922 9960.049805 147.116776 7656.629883 155.085754 3957.889893 157.101074 14085.870117 159.116608 17772.289062 161.132172 9252.959961 169.101135 16513.210938 171.116623 26534.189453 173.132523 15160.160156 175.148163 5038.189941 181.101715 2310.189941 183.117172 4948.990234 185.132217 17180.259766 187.148132 13297.830078 195.116638 12322.75 197.132706 14667.169922 199.147736 15152.429688 201.162979 3885.030029 209.132217 4174.910156 211.148224 8292.740234 213.127365 23882.289062 213.16246 15473.929688 215.142929 8068.720215 223.148361 6162.189941 225.163513 9730.629883 227.142807 4170.089844 227.179153 4510.0 229.15976 6514.100098 239.179138 2485.899902 241.158417 7267.089844 242.870865 2236.97998 249.163895 5391.430176 253.158951 2587.429932 253.195328 4345.459961 263.180725 2964.110107 265.197113 3363.409912 267.174164 3952.929932 279.210449 23705.609375 281.194672 4198.439941 281.225891 100243.226562 295.243103 5802.359863 299.237 7540.220215 305.22644 24016.710938 305.258942 3290.48999 309.324463 2250.300049 315.704102 2084.709961 323.236572 54981.640625 323.272644 3890.48999 407.340607 2876.949951 408.325348 10299.959961 425.35202 115266.828125 443.301422 4433.209961 443.363129 90289.171875 461.373444 67293.828125 479.384003 489868.65625 481.617096 2058.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286422 PEPMASS=479.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,31)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=HGYZFKYJVONTAL-JYLPGNDYSA-N PUBMED=AP_226.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286422 SCANS=7711 52.90696 1425.900024 61.050941 1619.390015 64.748489 1668.189941 68.167023 1475.069946 72.081558 23980.380859 79.054893 2123.23999 89.107971 3053.129883 98.060364 2122.459961 99.755219 1666.959961 118.718063 1706.079956 119.085518 1960.369995 121.101143 2340.48999 126.091278 2312.719971 128.10672 4440.609863 131.8255 1669.790039 133.101334 2512.02002 145.10144 2661.139893 154.122772 5682.22998 157.100449 2207.77002 159.116776 4036.030029 171.116669 2099.879883 185.133377 2964.429932 199.148026 4057.199951 209.132782 6929.629883 211.148636 2854.820068 213.164185 5531.490234 227.143234 3409.98999 227.177872 2495.219971 239.18042 2401.169922 293.225769 4281.620117 295.240784 2468.439941 319.242554 4527.390137 337.252838 6429.069824 408.32663 22740.599609 425.352905 33737.039062 426.338593 2417.620117 443.364502 20774.019531 461.373688 17930.580078 479.38443 151464.5 482.217072 2278.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016286424 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286424 SCANS=7712 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286426 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286426 SCANS=7713 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286428 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=NNOQPSRRXPOFDD-JYLPGNDYSA-N PUBMED=AP_226.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286428 SCANS=7714 52.505959 1673.75 56.396252 1796.5 58.329639 1663.069946 62.89114 2354.060059 69.07048 2803.830078 70.995209 1677.430054 73.389633 1878.880005 79.054909 2126.919922 81.070557 4448.160156 83.603317 1739.97998 84.081367 6624.430176 86.097023 90925.382812 88.470467 1669.660034 89.157837 1613.589966 91.055 3094.530029 93.070343 4625.950195 95.086113 6567.169922 103.123352 27762.310547 105.070168 9093.629883 107.085861 10168.820312 109.101547 4295.640137 112.076347 2268.909912 119.085953 8232.830078 121.101486 4599.129883 129.069504 2692.459961 129.102676 3180.399902 131.085907 8028.75 133.101624 6624.350098 135.11702 3850.820068 143.085358 9850.480469 145.100922 9960.049805 147.116776 7656.629883 155.085754 3957.889893 157.101074 14085.870117 159.116608 17772.289062 161.132172 9252.959961 169.101135 16513.210938 171.116623 26534.189453 173.132523 15160.160156 175.148163 5038.189941 181.101715 2310.189941 183.117172 4948.990234 185.132217 17180.259766 187.148132 13297.830078 195.116638 12322.75 197.132706 14667.169922 199.147736 15152.429688 201.162979 3885.030029 209.132217 4174.910156 211.148224 8292.740234 213.127365 23882.289062 213.16246 15473.929688 215.142929 8068.720215 223.148361 6162.189941 225.163513 9730.629883 227.142807 4170.089844 227.179153 4510.0 229.15976 6514.100098 239.179138 2485.899902 241.158417 7267.089844 242.870865 2236.97998 249.163895 5391.430176 253.158951 2587.429932 253.195328 4345.459961 263.180725 2964.110107 265.197113 3363.409912 267.174164 3952.929932 279.210449 23705.609375 281.194672 4198.439941 281.225891 100243.226562 295.243103 5802.359863 299.237 7540.220215 305.22644 24016.710938 305.258942 3290.48999 309.324463 2250.300049 315.704102 2084.709961 323.236572 54981.640625 323.272644 3890.48999 407.340607 2876.949951 408.325348 10299.959961 425.35202 115266.828125 443.301422 4433.209961 443.363129 90289.171875 461.373444 67293.828125 479.384003 489868.65625 481.617096 2058.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016286430 PEPMASS=479.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=NNOQPSRRXPOFDD-JYLPGNDYSA-N PUBMED=AP_226.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286430 SCANS=7715 52.90696 1425.900024 61.050941 1619.390015 64.748489 1668.189941 68.167023 1475.069946 72.081558 23980.380859 79.054893 2123.23999 89.107971 3053.129883 98.060364 2122.459961 99.755219 1666.959961 118.718063 1706.079956 119.085518 1960.369995 121.101143 2340.48999 126.091278 2312.719971 128.10672 4440.609863 131.8255 1669.790039 133.101334 2512.02002 145.10144 2661.139893 154.122772 5682.22998 157.100449 2207.77002 159.116776 4036.030029 171.116669 2099.879883 185.133377 2964.429932 199.148026 4057.199951 209.132782 6929.629883 211.148636 2854.820068 213.164185 5531.490234 227.143234 3409.98999 227.177872 2495.219971 239.18042 2401.169922 293.225769 4281.620117 295.240784 2468.439941 319.242554 4527.390137 337.252838 6429.069824 408.32663 22740.599609 425.352905 33737.039062 426.338593 2417.620117 443.364502 20774.019531 461.373688 17930.580078 479.38443 151464.5 482.217072 2278.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016286432 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(2)14(20)16-8-13(19)17-12(15(21)22)7-10-3-5-11(18)6-4-10/h3-6,12,18H,1,7-8H2,2H3,(H,16,20)(H,17,19)(H,21,22)/t12-/m0/s1 INCHIAUX=YQZORPOLFKDXQK-LBPRGKRZSA-N PUBMED=AP_226.mzML:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286432 SCANS=7716 76.164124 1310.130005 84.324921 1286.48999 86.949127 1563.199951 115.05426 1520.560059 119.771004 1545.119995 129.070282 1504.119995 130.065323 11188.820312 132.045532 1348.540039 141.976181 1360.23999 144.080597 7004.120117 145.357834 1383.459961 147.357742 1573.51001 148.887527 1458.829956 154.065216 2099.540039 156.08075 2922.050049 158.059967 40826.519531 158.096634 2774.570068 162.054886 1827.949951 170.059845 15026.30957 172.075623 33604.359375 174.054886 34191.03125 186.090805 9372.570312 198.055176 5452.569824 200.070572 41096.910156 200.107208 3840.860107 216.065475 1323.319946 228.101715 4308.220215 230.08139 2670.429932 244.060516 3831.870117 262.071381 2625.360107 272.091248 31659.080078 290.100952 8260.860352 307.235077 4916.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016286435 PEPMASS=465.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C27H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(30)29-22-19-20-24(29)27(33)28-23-26(31)32/h9-10,24H,2-8,11-23H2,1H3,(H,28,33)(H,31,32)/b10-9-/t24-/m0/s1 INCHIAUX=FBIDATGMGUJTDL-DHSLYTQISA-N PUBMED=AP_226.mzML:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286435 SCANS=7717 69.435638 1525.040039 70.065758 2142.280029 72.081543 49924.289062 76.133392 1602.829956 79.054779 2223.699951 81.070488 3580.77002 82.870773 1969.900024 89.107933 10098.830078 91.05455 1866.550049 92.547798 2765.27002 93.070213 5098.609863 95.086166 3971.100098 98.060204 2031.469971 103.189529 1756.72998 104.244034 1670.709961 105.070282 6848.720215 107.085861 8310.820312 109.101471 2081.169922 115.087013 2990.699951 119.085739 8213.219727 121.101303 5941.600098 131.085602 4212.939941 133.101181 7726.290039 135.116913 4429.470215 140.106812 3120.899902 143.085678 3952.709961 145.101257 9724.570312 147.117004 7639.859863 155.085846 4559.5 157.101395 6546.910156 159.116852 9569.900391 161.132202 4809.569824 169.101456 12756.620117 171.116913 18351.080078 173.132111 12693.099609 181.101288 2849.399902 183.116959 6120.600098 185.132462 12704.30957 187.147781 6690.540039 195.115891 10875.490234 197.132187 12264.280273 199.147614 10339.0 201.163025 4755.759766 209.132645 3921.060059 211.148361 5805.120117 211.180191 2204.47998 213.127594 16859.189453 213.162704 10477.459961 215.141571 3840.899902 223.148605 5357.580078 225.164093 5159.049805 227.14212 2935.949951 227.179977 4014.330078 229.158356 2365.370117 233.314545 2032.380005 235.147903 2150.909912 237.165359 3268.840088 239.17952 3066.98999 241.1586 4052.280029 249.164352 2541.550049 253.195084 2928.280029 263.179901 3893.800049 265.196716 3319.919922 279.210724 19035.369141 281.226074 78820.507812 297.220825 2731.219971 299.237213 7929.220215 305.226196 15444.379883 323.237122 31057.929688 394.310699 36177.410156 411.336792 59306.671875 412.32074 12419.080078 429.347504 74431.3125 430.332184 5594.339844 447.357819 62143.089844 465.368408 336922.125 END IONS BEGIN IONS TITLE=CCMSLIB00016286437 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-glutamate_L-proline (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)31-25(29(35)36)22-23-28(34)32-24-19-20-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,35,36)(H,37,38)/p-1/t25-,26-/m0/s1 INCHIAUX=BQVGBGNINSJODU-UIOOFZCWSA-M PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286437 SCANS=7718 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286439 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartate_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C25H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(25(32)33)19-23(29)26-20(2)24(30)31/h10-11,20-21H,3-9,12-19H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)/p-1/b11-10-/t20-,21-/m0/s1 INCHIAUX=ORUTUFUTAUVHCY-LDFOOHBJSA-M PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286439 SCANS=7719 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286441 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-glutamate (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@H](C)CC INCHI=InChI=1S/C29H52N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)31-27(23(3)5-2)28(35)30-24(29(36)37)21-22-26(33)34/h12-13,23-24,27H,4-11,14-22H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/p-2/b13-12-/t23-,24+,27-/m1/s1 INCHIAUX=DDJINEXNNGLDGK-NPAOPHJFSA-L PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286441 SCANS=7720 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286443 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-glutamate (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@H](C)CC INCHI=InChI=1S/C29H52N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)31-27(23(3)5-2)28(35)30-24(29(36)37)21-22-26(33)34/h12-13,23-24,27H,4-11,14-22H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/p-2/b13-12-/t23-,24+,27-/m1/s1 INCHIAUX=DDJINEXNNGLDGK-NPAOPHJFSA-L PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286443 SCANS=7721 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286445 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)34-26-21-23-28(34)30(36)33-25-20-19-22-27(32)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,36)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=NKOVCOLMWNJEQE-XODFVHPTSA-N PUBMED=AP_226.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286445 SCANS=7722 51.781841 1695.170044 58.065979 3762.330078 61.166389 1818.300049 61.467812 1639.48999 63.04792 1831.829956 65.440941 1797.390015 70.444794 1672.579956 72.081589 62319.601562 74.604042 1955.640015 77.890503 1725.920044 81.070396 2217.969971 84.045143 3869.610107 84.081512 3360.189941 92.547867 4042.310059 93.070396 3015.629883 95.086166 3204.22998 99.067749 2281.73999 105.070267 4493.209961 107.085854 4462.930176 107.148369 2159.27002 109.101639 2674.290039 112.076057 48988.78125 112.112297 10948.519531 114.091499 12807.450195 119.085823 4620.060059 121.101578 3949.290039 129.138489 3734.189941 131.085541 2185.449951 133.101562 4238.870117 135.116669 3560.570068 140.106827 5961.950195 143.086243 2156.889893 145.101562 4869.709961 147.116547 5407.370117 157.100677 2748.139893 157.133316 2297.469971 159.117111 8150.069824 161.132919 3774.600098 168.138016 2748.360107 169.101562 3746.149902 171.117432 3266.050049 173.13179 3110.850098 185.132782 9054.629883 187.148453 6135.160156 199.147781 5648.810059 201.164291 2451.060059 209.132919 8237.009766 211.14827 9330.650391 213.163742 6862.169922 225.16391 3212.070068 227.179733 5242.75 237.165024 2281.820068 239.179993 3366.550049 263.178284 2295.080078 277.194153 2634.97998 293.226257 9192.459961 295.242065 7670.700195 311.237061 8299.169922 319.241882 13024.980469 335.603302 2812.689941 337.253723 10874.879883 371.632172 2108.51001 394.259949 3614.840088 394.310638 62975.300781 394.359985 4169.529785 411.336487 9332.639648 412.321136 48751.691406 429.348267 10704.69043 430.331726 44831.289062 447.358612 11326.120117 448.341858 35751.5 465.368927 25807.130859 483.392151 12203.209961 501.405304 30177.720703 518.432922 7178.060059 519.415588 121585.828125 523.272766 2238.449951 536.442078 464648.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016286447 PEPMASS=533.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-glutamate_L-cysteine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C26H48N2O7S/c1-2-3-4-11-14-20(29)15-12-9-7-5-6-8-10-13-16-23(30)27-21(17-18-24(31)32)25(33)28-22(19-36)26(34)35/h20-22,29,36H,2-19H2,1H3,(H,27,30)(H,28,33)(H,31,32)(H,34,35)/p-1/t20?,21-,22-/m0/s1 INCHIAUX=JCTIDZGZAFROGY-QIFDKBNDSA-M PUBMED=AP_226.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286447 SCANS=7723 55.24371 1400.969971 59.55645 1362.459961 65.084328 1461.380005 86.412567 1557.829956 92.553047 2634.060059 101.309952 1902.939941 105.069862 2968.860107 107.085953 4577.700195 109.102158 2012.98999 119.085968 2577.76001 126.022293 22000.839844 130.052597 1774.98999 131.085449 2086.409912 133.100906 2343.870117 145.100525 2226.570068 147.116989 2576.429932 157.100784 5175.970215 159.116776 6282.379883 161.134048 1907.300049 171.116364 3783.77002 183.11647 4601.080078 185.097702 2038.560059 185.132614 4305.790039 199.148178 5951.109863 208.062637 4806.319824 209.131882 9164.820312 213.163773 6132.180176 225.163666 2913.75 227.143204 10583.030273 227.17894 3655.570068 241.158295 2142.219971 241.194061 3221.72998 308.255402 2009.439941 319.242035 10549.080078 337.252106 26206.630859 447.792542 2128.370117 462.266876 59700.140625 472.225006 1859.27002 480.276978 9591.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016286449 PEPMASS=521.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-histidine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)32-25(20-24-21-30-22-31-24)28(35)33-27(23(2)3)29(36)37/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=NJCQVGLWOIQQSE-BDYUSTAISA-N PUBMED=AP_226.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286449 SCANS=7724 60.29829 1721.709961 69.596153 1676.640015 72.081543 25272.019531 75.482277 1853.290039 79.055054 2077.919922 81.070587 3482.820068 93.070511 4180.75 95.085823 5973.560059 97.076553 9111.950195 98.060432 4017.389893 100.075882 4830.379883 105.070457 8385.009766 107.085861 9800.169922 109.10154 3720.709961 110.94191 2003.97998 114.102943 60754.929688 115.086952 9051.799805 119.085922 10594.230469 121.101463 5063.060059 125.107597 2583.01001 126.091652 5070.220215 128.107071 6306.669922 131.085205 5002.009766 133.10144 6473.919922 135.11705 3806.48999 140.082092 2446.850098 143.085785 4460.97998 145.101486 11146.820312 147.117279 8876.879883 151.938049 2040.329956 153.138611 2384.560059 154.12291 8293.389648 155.084961 3114.070068 157.101181 8970.009766 159.116867 13118.790039 161.132614 5854.870117 163.1129 2029.400024 168.113983 3276.350098 169.101547 5034.540039 171.080475 2124.709961 171.117065 7030.649902 173.13298 3802.790039 175.112717 2882.629883 177.127625 4003.899902 178.979843 2040.390015 183.116531 5839.060059 185.132233 10733.339844 187.11264 2903.159912 187.147812 4228.089844 194.154831 2841.070068 195.117569 2106.699951 196.145157 8942.629883 197.132416 4713.850098 199.148712 11918.299805 201.16391 3288.340088 209.132904 18124.259766 211.148453 7329.069824 213.164093 12997.55957 215.180634 2811.590088 223.14772 3680.699951 225.164078 5059.669922 227.141739 9734.990234 227.180054 7130.609863 228.479767 2154.620117 237.163361 4962.129883 239.179688 2703.649902 265.132294 5804.100098 266.134216 3980.889893 278.133698 3087.100098 279.136963 2776.080078 279.242767 3534.540039 293.226746 5515.399902 295.239868 3071.449951 319.241302 11355.360352 337.252563 13679.349609 407.341766 11027.0 408.325287 21207.130859 425.353668 6177.310059 426.3367 2691.5 426.396271 2188.370117 433.326843 3155.5 450.348145 35084.710938 485.384033 4104.669922 503.394348 20418.650391 521.406189 849596.375 END IONS BEGIN IONS TITLE=CCMSLIB00016286451 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286451 SCANS=7725 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286453 PEPMASS=589.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H52N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)34-28(25-31(38)39)32(40)35-29(33(41)42)24-26-20-22-27(36)23-21-26/h9-10,20-23,28-29,36H,2-8,11-19,24-25H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,41,42)/p-1/b10-9-/t28-,29-/m0/s1 INCHIAUX=NAEASNLHWIMKHC-ZZMAAMMKSA-M PUBMED=AP_226.mzML:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286453 SCANS=7726 54.864498 1657.660034 62.565849 1696.219971 63.393501 1663.300049 63.52734 1803.47998 66.396027 1525.0 67.435173 1845.569946 98.231842 1909.390015 105.591309 1950.5 136.075653 6766.970215 157.102158 2314.01001 159.117447 2449.5 163.418777 2165.01001 165.054642 4512.910156 182.081314 9730.599609 183.115509 2037.47998 199.147614 2856.810059 209.13208 4427.060059 223.1474 2365.409912 227.142563 2359.26001 314.869354 1945.060059 319.243866 3075.300049 337.252136 12630.129883 518.32489 20124.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016286455 PEPMASS=497.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C27H48N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30)29-25(21(2)3)26(33)28-22(27(34)35)20-24(31)32/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)(H,34,35)/b12-11-/t22-,25-/m0/s1 INCHIAUX=MNTPGNHTHWCCCW-IXSIHNKSSA-N PUBMED=AP_226.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286455 SCANS=7727 59.109241 1681.189941 71.741997 1525.089966 78.748238 1687.609985 90.055481 7075.790039 105.960098 1769.859985 107.086227 2240.02002 111.302353 1648.040039 119.08606 2242.780029 121.019386 1602.47998 125.45591 1666.22998 133.101181 2520.040039 133.39505 1973.819946 157.101059 1838.900024 171.11554 2832.459961 172.096649 3820.290039 183.118805 2158.929932 185.132568 2324.689941 199.148514 3061.75 201.163513 2537.429932 209.132401 7692.47998 211.148697 3453.949951 213.164124 1995.359985 227.142227 4648.75 319.24231 12457.349609 326.958435 1720.540039 327.177399 1961.890015 337.252411 20795.269531 426.299469 43797.761719 444.310608 12454.870117 447.935944 2141.060059 462.322021 3198.389893 480.330078 2103.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016286457 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_226.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286457 SCANS=7728 50.573811 1085.02002 52.807079 1124.47998 55.018799 1678.060059 55.05513 13926.179688 55.912899 1200.949951 59.537849 1305.569946 63.09391 1429.949951 71.049744 1272.5 73.028976 3229.429932 74.006706 12146.469727 74.024338 9899.389648 76.022392 3009.600098 78.891724 1426.280029 81.070648 1689.150024 83.049767 8217.44043 84.272133 1401.650024 84.433884 1348.0 88.039886 3275.340088 92.017128 2496.310059 96.081192 4339.810059 100.076187 4726.680176 102.985619 3272.070068 102.997414 1448.040039 105.000793 2859.840088 108.081047 5307.75 112.076088 7392.52002 120.011726 29474.679688 120.081589 2102.070068 120.995712 30046.580078 122.02726 49292.511719 124.075981 4774.22998 128.070786 35836.878906 131.993927 4369.859863 136.972855 5285.600098 140.608292 1565.140015 145.018341 2023.400024 151.983566 36989.878906 152.070618 5588.759766 153.999161 17296.650391 156.047729 29259.089844 156.06543 12890.830078 158.063477 2911.620117 170.080978 13286.209961 174.058487 3596.139893 177.99939 12593.94043 195.025604 8796.540039 202.053177 306252.46875 204.068848 48345.730469 222.042831 2377.219971 240.053116 3971.360107 241.031189 44226.800781 250.252792 1363.619995 252.530411 1879.01001 274.39975 1534.099976 277.066803 7836.540039 302.357666 1712.849976 323.072632 14894.360352 END IONS BEGIN IONS TITLE=CCMSLIB00016286459 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_226.mzML:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286459 SCANS=7729 51.419281 1018.849976 55.055161 13847.360352 73.028931 1495.01001 74.006462 1418.709961 82.065903 2362.77002 83.049828 71859.859375 92.554153 3009.350098 102.98494 3141.659912 108.081177 4003.98999 120.995644 27698.580078 122.027351 15862.0 152.070801 7297.490234 153.999557 3062.820068 156.047775 6498.419922 170.081329 6320.939941 177.998978 3491.159912 195.026306 4462.120117 202.053238 183327.421875 204.069199 18986.849609 238.098694 1672.109985 241.030472 2621.159912 277.067535 1780.569946 323.074585 4869.700195 323.394958 1544.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016286462 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)20-9-5-3-7-13(18)16(23)21-10-6-4-8-14(19)17(24)25/h12-14H,3-11,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRCVAZOJQMZKNG-KBPBESRZSA-N PUBMED=AP_226.mzML:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286462 SCANS=7730 55.077492 1636.890015 56.050331 1430.77002 57.223282 1591.089966 58.063549 1767.550049 58.06601 12854.94043 58.73243 1525.430054 65.296944 1707.410034 69.070648 17631.009766 72.081512 2517.600098 74.024384 17190.25 84.081322 2158.889893 86.060806 8811.75 86.097023 68979.617188 88.040176 2370.399902 102.055367 186326.921875 103.085861 1808.550049 103.123322 30721.439453 112.07579 16576.599609 113.107742 8037.22998 114.12809 21307.470703 116.070679 3176.070068 120.182167 1976.430054 128.538055 1747.0 129.102356 106864.351562 130.049347 1863.310059 130.086319 93120.453125 141.101974 7318.200195 158.117538 815643.4375 169.133087 5068.52002 171.149338 5258.779785 174.16008 26705.359375 186.234848 2288.870117 195.141663 2388.399902 197.128525 17722.130859 234.957642 2119.620117 242.185791 5183.850098 243.17012 555043.25 269.1492 3629.429932 270.21759 2619.139893 288.227844 1006441.9375 314.206635 12282.110352 359.264648 52319.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016286464 PEPMASS=497.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C27H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)29-23(21-25(31)32)26(33)28-22(2)27(34)35/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)(H,34,35)/b11-10-/t22-,23-/m0/s1 INCHIAUX=PQNYAHYGBPJWGB-NXDWNWMYSA-N PUBMED=AP_226.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286464 SCANS=7731 59.109241 1681.189941 71.741997 1525.089966 78.748238 1687.609985 90.055481 7075.790039 105.960098 1769.859985 107.086227 2240.02002 111.302353 1648.040039 119.08606 2242.780029 121.019386 1602.47998 125.45591 1666.22998 133.101181 2520.040039 133.39505 1973.819946 157.101059 1838.900024 171.11554 2832.459961 172.096649 3820.290039 183.118805 2158.929932 185.132568 2324.689941 199.148514 3061.75 201.163513 2537.429932 209.132401 7692.47998 211.148697 3453.949951 213.164124 1995.359985 227.142227 4648.75 319.24231 12457.349609 326.958435 1720.540039 327.177399 1961.890015 337.252411 20795.269531 426.299469 43797.761719 444.310608 12454.870117 447.935944 2141.060059 462.322021 3198.389893 480.330078 2103.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016286466 PEPMASS=507.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-histidine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)31-24(19-23-20-29-21-30-23)27(34)32-26(28(35)36)22(3)5-2/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=OSKPKMGCSICJLU-GVUKDKGQSA-N PUBMED=AP_226.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286466 SCANS=7732 65.986458 1592.880005 66.243896 1873.030029 72.081543 26930.789062 75.200394 1878.099976 81.070389 5823.870117 83.086327 2482.100098 91.054901 2828.01001 93.070267 7810.160156 95.085831 8732.80957 97.076492 9017.429688 98.060669 2327.209961 101.1586 2028.699951 105.070213 11504.870117 107.085693 12063.269531 109.101532 4098.569824 111.768066 1926.699951 114.102913 68797.351562 115.087013 6894.22998 117.070053 2920.439941 119.08593 10592.570312 121.101387 8849.05957 123.080467 2293.820068 123.117172 3352.439941 131.085815 11374.540039 131.128891 6310.279785 133.101456 11490.110352 135.11673 6895.609863 140.08197 6114.259766 140.107666 3069.120117 141.850891 2181.139893 143.085648 12239.320312 145.101334 11689.030273 147.116699 10053.929688 149.133041 3236.25 155.085648 6163.839844 157.100525 13539.769531 159.116882 15794.040039 161.095657 4270.129883 161.132385 7971.450195 169.101318 14692.110352 171.116791 33494.941406 173.132217 20369.869141 175.148697 4819.870117 181.103348 2761.310059 182.110123 2490.139893 183.117218 7431.919922 185.132431 20863.679688 187.14827 17574.279297 189.128372 2416.560059 189.164383 2798.129883 195.117203 9077.620117 197.131989 18188.759766 199.147842 23760.849609 201.164413 2416.379883 209.132584 6979.100098 211.148773 11762.089844 213.127045 21887.890625 213.162613 18397.050781 215.143219 8056.899902 223.14801 8794.299805 225.163574 10102.330078 227.14325 6289.129883 227.178635 5365.390137 229.159058 7249.77002 235.148193 2672.139893 237.162903 2370.399902 239.17984 7663.649902 241.160385 5053.609863 243.175629 2891.149902 249.164795 5768.399902 251.17981 4264.939941 253.196213 3798.27002 263.180328 3044.840088 265.194366 3791.610107 267.175415 2698.399902 279.210785 29633.269531 281.226166 110647.328125 281.978851 2101.129883 295.241699 4708.709961 299.237885 2746.409912 305.2258 20433.720703 323.236572 47269.160156 393.32666 6599.620117 394.31073 19815.210938 411.33728 5731.919922 412.321625 3264.159912 419.307129 5044.180176 429.348206 3723.030029 436.332458 51472.121094 437.318115 3168.610107 454.344238 4954.870117 471.366699 4619.589844 489.378845 28722.939453 505.314423 2809.02002 507.390442 1240684.75 END IONS BEGIN IONS TITLE=CCMSLIB00016286468 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286468 SCANS=7733 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286470 PEPMASS=598.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-tryptophan_L-glutamate (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C34H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(38)36-30(24-26-25-35-28-20-18-17-19-27(26)28)33(41)37-29(34(42)43)22-23-32(39)40/h9-10,17-20,25,29-30,35H,2-8,11-16,21-24H2,1H3,(H,36,38)(H,37,41)(H,39,40)(H,42,43)/p-2/b10-9-/t29-,30-/m0/s1 INCHIAUX=VEJMXOAKUBPGKO-PYTLONBYSA-L PUBMED=AP_226.mzML:scan:2615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286470 SCANS=7734 50.62114 1808.670044 51.075241 1758.670044 61.669659 2315.639893 65.127731 1792.040039 73.618057 1820.189941 93.070389 2394.320068 95.085983 2750.580078 100.159943 1744.109985 105.070572 2500.300049 107.086037 3090.22998 119.085983 2073.01001 124.859413 2312.439941 143.085938 2818.199951 145.101334 3971.709961 146.059784 9859.280273 147.117126 2896.860107 154.494415 1958.050049 157.101944 4707.450195 159.091629 8299.610352 161.131577 2797.659912 169.101059 6598.569824 171.116821 8382.709961 183.116989 2811.439941 185.132126 5687.790039 187.147034 2704.310059 188.070801 40641.578125 195.117355 4858.720215 197.132416 6461.390137 199.149292 4758.470215 201.162857 2465.050049 205.096985 24029.880859 209.131622 4954.560059 211.147812 4132.359863 213.126999 6922.899902 213.163773 6136.839844 215.143417 5203.759766 223.148102 4818.189941 225.163986 3497.050049 241.158646 4454.75 265.194977 5006.22998 267.173218 3560.850098 268.551788 2163.22998 279.210175 10037.889648 281.194183 3159.01001 281.226227 31765.449219 299.237152 2734.820068 305.226898 11265.070312 323.236694 51784.148438 340.259277 1977.959961 341.245789 5450.27002 351.770782 1947.72998 488.293182 2409.639893 527.327209 41329.539062 545.338745 19752.699219 563.347595 14932.799805 578.888611 2294.02002 581.356995 4027.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016286472 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_226.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286472 SCANS=7735 54.488701 1564.619995 65.039627 2995.459961 84.08139 8500.929688 86.097092 7943.560059 91.054779 90184.476562 93.070503 2153.050049 95.049652 38837.199219 103.054642 6069.75 107.049423 6959.919922 109.06498 5388.47998 112.982536 1999.579956 118.065132 4208.810059 119.049393 209375.875 121.065109 8966.0 123.044243 327563.125 130.086288 3499.959961 136.075729 1017023.5625 137.059662 5662.100098 147.044006 156726.828125 147.112381 3236.689941 149.193253 1945.400024 158.026138 3081.969971 160.075821 3227.060059 165.054626 894783.75 172.075485 5902.069824 182.081192 900848.25 188.036636 2430.350098 188.08844 1838.329956 189.103912 2516.97998 200.070923 3962.540039 204.031006 4564.870117 217.09697 2422.110107 232.025833 2175.530029 247.045517 4319.279785 271.110504 2656.290039 289.12146 3948.830078 299.104065 4198.910156 317.115692 21491.769531 346.175751 6040.430176 363.202301 7768.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016286474 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-aspartate_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C25H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(28)26-20(19-23(29)30)24(31)27-18-15-16-21(27)25(32)33/h20-21H,2-19H2,1H3,(H,26,28)(H,29,30)(H,32,33)/p-1/t20-,21-/m0/s1 INCHIAUX=JERDZSWLKBXROM-SFTDATJTSA-M PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286474 SCANS=7736 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286476 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CCSC)C(=O)O)C(=O)O INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)31-25(29(36)37)23-27(33)30-24(28(34)35)21-22-38-2/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,33)(H,31,32)(H,34,35)(H,36,37)/b11-10-/t24-,25-/m0/s1 INCHIAUX=SAFJKAKLIRYTFC-HEWLLZEPSA-N PUBMED=AP_226.mzML:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286476 SCANS=7737 51.839439 1553.959961 56.317692 1932.569946 61.974209 1595.119995 92.547409 4660.709961 93.07016 2232.23999 104.053192 11742.110352 104.059334 1978.880005 105.071022 2833.620117 119.085289 4245.75 131.085464 3372.649902 133.031952 8042.720215 133.101837 3670.929932 143.0858 2991.620117 145.100967 3639.929932 147.11705 2663.929932 149.46524 1985.040039 150.058426 30237.630859 157.101089 3560.169922 159.116867 4187.0 169.101135 3158.620117 171.117065 2519.879883 173.13208 2134.5 183.116959 2280.350098 185.132767 2636.389893 187.11174 3217.469971 199.14743 5956.910156 209.131866 11262.820312 211.148041 5528.850098 213.163422 5457.200195 225.162308 3623.870117 227.14296 6089.790039 227.179703 3849.0 232.099701 4771.939941 241.158493 2101.100098 253.195175 1974.920044 277.409576 1966.349976 293.22699 3484.929932 295.203796 2535.899902 295.241699 3535.219971 319.241089 15667.320312 337.251465 31864.410156 413.471649 2117.820068 486.304199 54546.960938 504.313049 13494.719727 522.32373 2648.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016286479 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-leucine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-26(30(37)38)23-28(34)32-25(29(35)36)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-1/b12-11-/t25-,26-/m0/s1 INCHIAUX=SEMAGAPQTGLOSZ-MRMKNCAQSA-M PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286479 SCANS=7738 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286480 PEPMASS=497.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartic acid_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C27H48N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30)28-22(26(32)33)20-24(31)29-25(21(2)3)27(34)35/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b12-11-/t22-,25-/m0/s1 INCHIAUX=HSJBPIPYUTYYGJ-IXSIHNKSSA-N PUBMED=AP_226.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286480 SCANS=7739 59.109241 1681.189941 71.741997 1525.089966 78.748238 1687.609985 90.055481 7075.790039 105.960098 1769.859985 107.086227 2240.02002 111.302353 1648.040039 119.08606 2242.780029 121.019386 1602.47998 125.45591 1666.22998 133.101181 2520.040039 133.39505 1973.819946 157.101059 1838.900024 171.11554 2832.459961 172.096649 3820.290039 183.118805 2158.929932 185.132568 2324.689941 199.148514 3061.75 201.163513 2537.429932 209.132401 7692.47998 211.148697 3453.949951 213.164124 1995.359985 227.142227 4648.75 319.24231 12457.349609 326.958435 1720.540039 327.177399 1961.890015 337.252411 20795.269531 426.299469 43797.761719 444.310608 12454.870117 447.935944 2141.060059 462.322021 3198.389893 480.330078 2103.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016286482 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-isoleucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)30-24(21-22-26(33)34)28(35)31-27(29(36)37)23(3)5-2/h12-13,23-24,27H,4-11,14-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/p-1/b13-12-/t23-,24-,27-/m0/s1 INCHIAUX=IMBDULQLGCRQIB-WVPCLFLESA-M PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286482 SCANS=7740 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286484 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-isoleucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)30-24(21-22-26(33)34)28(35)31-27(29(36)37)23(3)5-2/h12-13,23-24,27H,4-11,14-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/p-1/b13-12-/t23-,24-,27-/m0/s1 INCHIAUX=IMBDULQLGCRQIB-WVPCLFLESA-M PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286484 SCANS=7741 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286487 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartic acid_L-proline (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)31-25(29(35)36)24-28(34)32-23-20-21-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,35,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=JZIMZOXDKFASLL-UIOOFZCWSA-N PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286487 SCANS=7742 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286489 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_226.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286489 SCANS=7743 51.03186 8771.769531 56.199039 8356.429688 59.01025 8165.25 63.52684 8072.040039 65.593987 10097.55957 71.086342 550700.8125 73.029053 40598.320312 74.006767 61947.441406 74.024406 127274.6875 76.022247 18241.960938 81.865547 8448.469727 88.039757 32230.980469 92.017082 26597.210938 92.554817 12822.0 96.033249 13165.959961 97.065521 19699.349609 99.080963 190951.875 102.98497 49037.300781 104.489777 8748.5 105.000961 22345.150391 105.858719 8715.629883 116.107529 11354.360352 120.011688 337585.96875 120.995644 503030.53125 122.027321 555519.0 124.112282 152460.4375 131.993896 39033.5 136.97229 45611.640625 145.019333 9770.259766 148.390717 8383.259766 151.983505 765355.5625 153.999115 215106.265625 168.101974 144794.796875 172.07901 143174.6875 177.99913 125043.640625 186.112534 86457.921875 191.187027 9647.889648 195.025848 132920.625 205.995667 10813.410156 218.084518 3860427.25 220.100021 401304.15625 223.020096 19507.410156 224.004684 20901.150391 241.031021 1230145.0 293.099396 59578.351562 314.070404 10964.320312 321.041321 10238.330078 339.104095 144485.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016286491 PEPMASS=361.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_226.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286491 SCANS=7744 58.748859 1152.219971 64.780548 1334.349976 79.524147 1469.579956 84.081223 1395.52002 110.021957 1795.829956 110.071938 1663.849976 115.718712 1542.51001 129.138336 1535.219971 137.395264 1483.959961 141.993668 4481.149902 144.080826 4673.22998 145.084244 3597.629883 160.075989 6861.399902 175.981552 6519.160156 199.981186 1733.339966 203.29306 1646.069946 208.094162 25153.359375 229.766632 1651.630005 240.027405 2013.599976 240.066376 23334.509766 242.083328 2181.560059 263.013 21624.740234 272.04126 1948.160034 274.05368 4821.109863 316.064697 12606.910156 344.214325 7633.299805 361.085999 74771.632812 361.198425 5594.459961 361.241882 13251.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016286493 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartic acid_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)27-21(19-23(29)30)24(31)26-20(2)25(32)33/h10-11,20-21H,3-9,12-19H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)/b11-10-/t20-,21-/m0/s1 INCHIAUX=GASFZOHXRCLXTJ-LDFOOHBJSA-N PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286493 SCANS=7745 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286495 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-25(23-27(33)34)28(35)31-24(29(36)37)21-22-38-2/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/p-1/b11-10-/t24-,25-/m0/s1 INCHIAUX=VOOZGBUBSHSSJI-HEWLLZEPSA-M PUBMED=AP_226.mzML:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286495 SCANS=7746 51.839439 1553.959961 56.317692 1932.569946 61.974209 1595.119995 92.547409 4660.709961 93.07016 2232.23999 104.053192 11742.110352 104.059334 1978.880005 105.071022 2833.620117 119.085289 4245.75 131.085464 3372.649902 133.031952 8042.720215 133.101837 3670.929932 143.0858 2991.620117 145.100967 3639.929932 147.11705 2663.929932 149.46524 1985.040039 150.058426 30237.630859 157.101089 3560.169922 159.116867 4187.0 169.101135 3158.620117 171.117065 2519.879883 173.13208 2134.5 183.116959 2280.350098 185.132767 2636.389893 187.11174 3217.469971 199.14743 5956.910156 209.131866 11262.820312 211.148041 5528.850098 213.163422 5457.200195 225.162308 3623.870117 227.14296 6089.790039 227.179703 3849.0 232.099701 4771.939941 241.158493 2101.100098 253.195175 1974.920044 277.409576 1966.349976 293.22699 3484.929932 295.203796 2535.899902 295.241699 3535.219971 319.241089 15667.320312 337.251465 31864.410156 413.471649 2117.820068 486.304199 54546.960938 504.313049 13494.719727 522.32373 2648.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016286497 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CCSC)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)31-25(29(36)37)23-27(33)30-24(28(34)35)21-22-38-2/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,33)(H,31,32)(H,34,35)(H,36,37)/p-1/b11-10-/t24-,25-/m0/s1 INCHIAUX=SAFJKAKLIRYTFC-HEWLLZEPSA-M PUBMED=AP_226.mzML:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286497 SCANS=7747 51.839439 1553.959961 56.317692 1932.569946 61.974209 1595.119995 92.547409 4660.709961 93.07016 2232.23999 104.053192 11742.110352 104.059334 1978.880005 105.071022 2833.620117 119.085289 4245.75 131.085464 3372.649902 133.031952 8042.720215 133.101837 3670.929932 143.0858 2991.620117 145.100967 3639.929932 147.11705 2663.929932 149.46524 1985.040039 150.058426 30237.630859 157.101089 3560.169922 159.116867 4187.0 169.101135 3158.620117 171.117065 2519.879883 173.13208 2134.5 183.116959 2280.350098 185.132767 2636.389893 187.11174 3217.469971 199.14743 5956.910156 209.131866 11262.820312 211.148041 5528.850098 213.163422 5457.200195 225.162308 3623.870117 227.14296 6089.790039 227.179703 3849.0 232.099701 4771.939941 241.158493 2101.100098 253.195175 1974.920044 277.409576 1966.349976 293.22699 3484.929932 295.203796 2535.899902 295.241699 3535.219971 319.241089 15667.320312 337.251465 31864.410156 413.471649 2117.820068 486.304199 54546.960938 504.313049 13494.719727 522.32373 2648.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016286499 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-aspartic acid (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)31-22-19-20-25(31)28(35)30-24(29(36)37)23-27(33)34/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,35)(H,33,34)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=XRNPCBFZBBNJQJ-PLKMIOEASA-N PUBMED=AP_226.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286499 SCANS=7748 81.070541 2468.350098 84.081512 14356.299805 95.086304 2817.050049 105.07003 2517.310059 107.085564 2899.530029 119.085869 4220.370117 129.102158 8400.280273 130.086578 13641.450195 131.086044 3007.52002 133.101425 3691.070068 143.085907 2113.290039 145.101151 3532.100098 147.112366 12430.879883 157.10141 3598.52002 159.116608 5550.990234 169.101273 7525.209961 171.11644 8210.80957 173.13237 4572.970215 183.116608 3108.899902 185.132523 6938.459961 187.147888 3696.699951 195.116653 2393.879883 197.131805 3333.570068 199.148117 5981.359863 209.132629 2401.280029 211.148453 2657.810059 213.127609 6429.529785 213.163971 3023.840088 215.142807 2291.5 223.148682 2574.669922 227.180679 2266.97998 237.163086 2313.439941 241.159714 3884.050049 279.212036 5221.149902 281.193909 3176.709961 281.225403 24553.080078 305.226379 7735.959961 323.237061 23433.130859 341.248016 2763.300049 451.335968 2871.600098 469.342621 14467.799805 487.352936 21347.300781 505.362732 17622.689453 518.400085 2275.389893 519.628662 2492.050049 523.373535 82577.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016286501 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-aspartic acid (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)31-22-19-20-25(31)28(35)30-24(29(36)37)23-27(33)34/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,35)(H,33,34)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=XRNPCBFZBBNJQJ-PLKMIOEASA-N PUBMED=AP_226.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286501 SCANS=7749 52.164181 1580.439941 60.310669 1426.52002 63.614861 1672.849976 68.018997 1568.150024 72.456787 1731.630005 84.081444 24327.339844 92.547531 1914.079956 99.411171 1691.97998 105.069382 2120.199951 107.086227 2005.089966 119.084976 2105.669922 130.086411 12918.740234 133.101364 2472.649902 143.085785 2464.72998 145.100739 2117.379883 147.112686 13770.299805 157.101288 5357.759766 159.116669 3239.02002 169.100555 4078.050049 171.117081 5705.290039 173.132614 3205.030029 179.667664 1800.150024 183.116989 3578.830078 185.132706 4331.22998 187.148117 4316.049805 195.117325 4291.310059 197.132477 5254.97998 199.148163 4440.060059 211.148682 2831.570068 213.127182 7125.509766 213.164932 3524.120117 215.143494 2177.25 223.148422 3422.090088 235.1465 2250.97998 241.159348 2180.169922 279.210693 6467.299805 281.226257 25779.369141 305.226715 6852.470215 323.236237 22055.730469 406.310638 4007.560059 469.342743 30096.550781 487.352631 28129.849609 505.363586 22350.480469 523.373657 43911.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016286503 PEPMASS=523.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-aspartic acid (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)31-22-19-20-25(31)28(35)30-24(29(36)37)23-27(33)34/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,35)(H,33,34)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=XRNPCBFZBBNJQJ-PLKMIOEASA-N PUBMED=AP_226.mzML:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286503 SCANS=7750 54.774632 1739.349976 57.014229 1898.079956 70.065826 6037.75 77.432808 1784.51001 95.085953 2087.149902 97.311493 1793.5 105.069901 2934.780029 116.070908 35989.300781 119.085663 2434.889893 121.826424 1708.77002 123.488029 1832.400024 130.553284 1623.359985 145.100632 2894.439941 152.843079 1970.380005 171.116165 2570.850098 198.112717 7785.410156 201.164215 2030.939941 209.132614 3127.379883 213.163559 3191.919922 225.164215 2884.340088 227.144241 2824.600098 227.177979 2411.580078 238.143616 1842.48999 241.159454 1829.76001 293.124725 2057.159912 319.24118 6004.200195 337.252075 12160.790039 357.365234 2182.550049 452.315552 63157.480469 470.326202 19365.039062 488.337891 10051.669922 506.343719 7430.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016286505 PEPMASS=521.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-histidine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)33-27(23(2)3)28(35)32-25(29(36)37)20-24-21-30-22-31-24/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=DLFCLZDYRDLXJS-BDYUSTAISA-N PUBMED=AP_226.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286505 SCANS=7751 60.29829 1721.709961 69.596153 1676.640015 72.081543 25272.019531 75.482277 1853.290039 79.055054 2077.919922 81.070587 3482.820068 93.070511 4180.75 95.085823 5973.560059 97.076553 9111.950195 98.060432 4017.389893 100.075882 4830.379883 105.070457 8385.009766 107.085861 9800.169922 109.10154 3720.709961 110.94191 2003.97998 114.102943 60754.929688 115.086952 9051.799805 119.085922 10594.230469 121.101463 5063.060059 125.107597 2583.01001 126.091652 5070.220215 128.107071 6306.669922 131.085205 5002.009766 133.10144 6473.919922 135.11705 3806.48999 140.082092 2446.850098 143.085785 4460.97998 145.101486 11146.820312 147.117279 8876.879883 151.938049 2040.329956 153.138611 2384.560059 154.12291 8293.389648 155.084961 3114.070068 157.101181 8970.009766 159.116867 13118.790039 161.132614 5854.870117 163.1129 2029.400024 168.113983 3276.350098 169.101547 5034.540039 171.080475 2124.709961 171.117065 7030.649902 173.13298 3802.790039 175.112717 2882.629883 177.127625 4003.899902 178.979843 2040.390015 183.116531 5839.060059 185.132233 10733.339844 187.11264 2903.159912 187.147812 4228.089844 194.154831 2841.070068 195.117569 2106.699951 196.145157 8942.629883 197.132416 4713.850098 199.148712 11918.299805 201.16391 3288.340088 209.132904 18124.259766 211.148453 7329.069824 213.164093 12997.55957 215.180634 2811.590088 223.14772 3680.699951 225.164078 5059.669922 227.141739 9734.990234 227.180054 7130.609863 228.479767 2154.620117 237.163361 4962.129883 239.179688 2703.649902 265.132294 5804.100098 266.134216 3980.889893 278.133698 3087.100098 279.136963 2776.080078 279.242767 3534.540039 293.226746 5515.399902 295.239868 3071.449951 319.241302 11355.360352 337.252563 13679.349609 407.341766 11027.0 408.325287 21207.130859 425.353668 6177.310059 426.3367 2691.5 426.396271 2188.370117 433.326843 3155.5 450.348145 35084.710938 485.384033 4104.669922 503.394348 20418.650391 521.406189 849596.375 END IONS BEGIN IONS TITLE=CCMSLIB00016286507 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_226.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286507 SCANS=7752 54.488701 1564.619995 65.039627 2995.459961 84.08139 8500.929688 86.097092 7943.560059 91.054779 90184.476562 93.070503 2153.050049 95.049652 38837.199219 103.054642 6069.75 107.049423 6959.919922 109.06498 5388.47998 112.982536 1999.579956 118.065132 4208.810059 119.049393 209375.875 121.065109 8966.0 123.044243 327563.125 130.086288 3499.959961 136.075729 1017023.5625 137.059662 5662.100098 147.044006 156726.828125 147.112381 3236.689941 149.193253 1945.400024 158.026138 3081.969971 160.075821 3227.060059 165.054626 894783.75 172.075485 5902.069824 182.081192 900848.25 188.036636 2430.350098 188.08844 1838.329956 189.103912 2516.97998 200.070923 3962.540039 204.031006 4564.870117 217.09697 2422.110107 232.025833 2175.530029 247.045517 4319.279785 271.110504 2656.290039 289.12146 3948.830078 299.104065 4198.910156 317.115692 21491.769531 346.175751 6040.430176 363.202301 7768.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016286509 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-leucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-23-27(32)30-25(28(33)34)22-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b12-11-/t25-/m0/s1 INCHIAUX=BQENGNQWNZSCJE-MQCQLYSJSA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286509 SCANS=7753 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286511 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-leucine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-26(30(37)38)23-28(34)32-25(29(35)36)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SEMAGAPQTGLOSZ-MRMKNCAQSA-N PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286511 SCANS=7754 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286513 PEPMASS=500.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-glutamine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H49N3O6/c1-3-4-5-12-15-21(30)16-13-10-8-6-7-9-11-14-17-23(31)29-24(32)19-18-22(27)25(33)28-20(2)26(34)35/h20-22,30H,3-19,27H2,1-2H3,(H,28,33)(H,34,35)(H,29,31,32)/t20-,21?,22-/m0/s1 INCHIAUX=UZXRZJIFIJHYDK-NHNZYLEHSA-N PUBMED=AP_226.mzML:scan:2916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286513 SCANS=7755 51.924141 1494.77002 54.721371 1379.140015 57.0709 2657.590088 68.736847 1665.969971 73.098633 1945.51001 75.489113 1703.170044 88.405113 1795.98999 92.547073 3677.350098 92.950546 1609.209961 117.070099 2328.530029 143.073288 3533.389893 144.080826 280146.125 144.138138 13201.530273 161.107391 29614.820312 183.35788 2233.100098 214.21637 54057.050781 214.236206 3265.98999 215.220139 21926.460938 270.185394 13391.709961 283.642609 1983.640015 287.211945 50827.0 287.241669 3784.850098 400.259369 2794.689941 475.650879 2142.27002 500.37085 194090.25 509.248077 1881.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016286515 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-proline_L-aspartic acid (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C25H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(28)27-18-15-16-21(27)24(31)26-20(25(32)33)19-23(29)30/h20-21H,2-19H2,1H3,(H,26,31)(H,29,30)(H,32,33)/t20-,21-/m0/s1 INCHIAUX=SXMPSSVVCXRAQJ-SFTDATJTSA-N PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286515 SCANS=7756 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286518 PEPMASS=537.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-proline (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)31-25(22-23-28(34)35)29(36)32-24-19-20-26(32)30(37)38/h9-10,25-26H,2-8,11-24H2,1H3,(H,31,33)(H,34,35)(H,37,38)/p-1/b10-9-/t25-,26-/m0/s1 INCHIAUX=PDIYGNNPDQULJT-WMCXYWROSA-M PUBMED=AP_226.mzML:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286518 SCANS=7757 65.469421 1538.26001 66.922531 1506.380005 67.730377 1833.319946 76.884193 1665.069946 88.040237 1822.939941 105.070374 2028.130005 109.142113 2078.959961 119.086708 1972.380005 121.101959 2198.860107 129.102249 5339.350098 145.101242 2131.25 147.116379 2316.340088 147.697525 1877.099976 157.100403 1944.050049 159.116547 2534.800049 161.128677 8042.069824 171.116394 4573.970215 173.132645 4809.02002 173.699509 2301.379883 185.13356 3680.879883 186.747238 2040.790039 195.116608 3061.199951 197.132233 2405.550049 199.148071 2843.389893 211.148697 2086.75 213.127335 4814.089844 253.966293 2261.659912 279.147156 11523.25 279.211304 4011.780029 281.162109 13216.709961 281.197205 2897.169922 281.226044 20177.650391 305.224976 3956.629883 307.340759 2872.419922 323.237091 18859.009766 451.331512 20703.269531 469.342834 4382.839844 483.35968 14107.610352 501.370514 9468.599609 519.375732 5103.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016286520 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286520 SCANS=7758 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286522 PEPMASS=533.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-glutamate_L-cysteine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C26H48N2O7S/c1-2-3-4-11-14-20(29)15-12-9-7-5-6-8-10-13-16-23(30)27-21(25(32)33)17-18-24(31)28-22(19-36)26(34)35/h20-22,29,36H,2-19H2,1H3,(H,27,30)(H,28,31)(H,32,33)(H,34,35)/p-1/t20?,21-,22-/m0/s1 INCHIAUX=AMSLOWSVYSFHBI-QIFDKBNDSA-M PUBMED=AP_226.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286522 SCANS=7759 55.24371 1400.969971 59.55645 1362.459961 65.084328 1461.380005 86.412567 1557.829956 92.553047 2634.060059 101.309952 1902.939941 105.069862 2968.860107 107.085953 4577.700195 109.102158 2012.98999 119.085968 2577.76001 126.022293 22000.839844 130.052597 1774.98999 131.085449 2086.409912 133.100906 2343.870117 145.100525 2226.570068 147.116989 2576.429932 157.100784 5175.970215 159.116776 6282.379883 161.134048 1907.300049 171.116364 3783.77002 183.11647 4601.080078 185.097702 2038.560059 185.132614 4305.790039 199.148178 5951.109863 208.062637 4806.319824 209.131882 9164.820312 213.163773 6132.180176 225.163666 2913.75 227.143204 10583.030273 227.17894 3655.570068 241.158295 2142.219971 241.194061 3221.72998 308.255402 2009.439941 319.242035 10549.080078 337.252106 26206.630859 447.792542 2128.370117 462.266876 59700.140625 472.225006 1859.27002 480.276978 9591.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016286524 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-methionine_L-aspartic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-24(21-22-38-2)28(35)31-25(29(36)37)23-27(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/b11-10-/t24-,25+/m1/s1 INCHIAUX=WXNZESFDMHZMLN-TUYDDBCBSA-N PUBMED=AP_226.mzML:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286524 SCANS=7760 51.839439 1553.959961 56.317692 1932.569946 61.974209 1595.119995 92.547409 4660.709961 93.07016 2232.23999 104.053192 11742.110352 104.059334 1978.880005 105.071022 2833.620117 119.085289 4245.75 131.085464 3372.649902 133.031952 8042.720215 133.101837 3670.929932 143.0858 2991.620117 145.100967 3639.929932 147.11705 2663.929932 149.46524 1985.040039 150.058426 30237.630859 157.101089 3560.169922 159.116867 4187.0 169.101135 3158.620117 171.117065 2519.879883 173.13208 2134.5 183.116959 2280.350098 185.132767 2636.389893 187.11174 3217.469971 199.14743 5956.910156 209.131866 11262.820312 211.148041 5528.850098 213.163422 5457.200195 225.162308 3623.870117 227.14296 6089.790039 227.179703 3849.0 232.099701 4771.939941 241.158493 2101.100098 253.195175 1974.920044 277.409576 1966.349976 293.22699 3484.929932 295.203796 2535.899902 295.241699 3535.219971 319.241089 15667.320312 337.251465 31864.410156 413.471649 2117.820068 486.304199 54546.960938 504.313049 13494.719727 522.32373 2648.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016286526 PEPMASS=321.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-histidine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H20N4O4/c1-4-5-12(20)19-13(9(2)3)14(21)18-11(15(22)23)6-10-7-16-8-17-10/h7-9,11,13H,6H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=PLBNDWMFRQZDIU-AAEUAGOBSA-N PUBMED=AP_226.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286526 SCANS=7761 54.616451 1225.040039 55.12389 1174.810059 57.070671 4467.930176 58.074051 1226.800049 63.718781 1158.72998 74.006683 3323.050049 82.504204 1222.390015 85.093437 1384.290039 86.990593 5231.209961 92.654678 1212.430054 100.076523 1477.150024 105.001137 7703.830078 120.011612 2249.52002 128.115616 3693.76001 148.042709 28321.699219 149.046173 18184.349609 177.02182 2313.639893 188.098083 2273.48999 194.048294 39771.53125 195.051407 32394.240234 213.595505 1558.640015 238.044815 1524.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016286528 PEPMASS=499.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-serine_L-glutamate (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C26H46N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)27-22(20-29)25(33)28-21(26(34)35)18-19-24(31)32/h9-10,21-22,29H,2-8,11-20H2,1H3,(H,27,30)(H,28,33)(H,31,32)(H,34,35)/p-2/b10-9-/t21-,22-/m0/s1 INCHIAUX=RDPNXGOUTAGINC-QXLPFXRRSA-L PUBMED=AP_226.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286528 SCANS=7762 51.229271 1264.209961 56.46104 1834.23999 71.589493 1510.72998 72.478928 1827.180054 73.645073 1623.339966 75.078217 1661.329956 77.098671 1863.359985 90.977028 1811.709961 92.547997 2128.060059 106.050392 5132.709961 119.085938 1509.97998 133.101028 2002.77002 159.11673 2268.120117 175.146515 1985.390015 187.147873 2452.709961 197.132751 2199.5 203.865265 2014.150024 213.162567 2130.48999 279.211517 3005.25 281.226685 11365.120117 294.520996 1816.839966 305.224457 3658.120117 323.237122 18505.089844 332.368286 2022.550049 341.244751 1982.660034 428.278992 15089.419922 446.289856 7935.240234 464.299927 5026.890137 482.310486 3379.939941 509.870117 1890.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016286530 PEPMASS=359.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H34N4O4/c1-12(2)11-15(22)20-10-6-4-7-13(19)16(23)21-14(17(24)25)8-3-5-9-18/h12-14H,3-11,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=QTSWMDJUTHFRCL-KBPBESRZSA-N PUBMED=AP_226.mzML:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286530 SCANS=7763 55.077492 1636.890015 56.050331 1430.77002 57.223282 1591.089966 58.063549 1767.550049 58.06601 12854.94043 58.73243 1525.430054 65.296944 1707.410034 69.070648 17631.009766 72.081512 2517.600098 74.024384 17190.25 84.081322 2158.889893 86.060806 8811.75 86.097023 68979.617188 88.040176 2370.399902 102.055367 186326.921875 103.085861 1808.550049 103.123322 30721.439453 112.07579 16576.599609 113.107742 8037.22998 114.12809 21307.470703 116.070679 3176.070068 120.182167 1976.430054 128.538055 1747.0 129.102356 106864.351562 130.049347 1863.310059 130.086319 93120.453125 141.101974 7318.200195 158.117538 815643.4375 169.133087 5068.52002 171.149338 5258.779785 174.16008 26705.359375 186.234848 2288.870117 195.141663 2388.399902 197.128525 17722.130859 234.957642 2119.620117 242.185791 5183.850098 243.17012 555043.25 269.1492 3629.429932 270.21759 2619.139893 288.227844 1006441.9375 314.206635 12282.110352 359.264648 52319.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016286532 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-valine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)31-25(22-23-27(34)35)29(36)32-28(24(2)3)30(37)38/h11-12,24-25,28H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/p-1/b12-11-/t25-,28-/m0/s1 INCHIAUX=RVTYEVQADCAYOO-WNNSPIATSA-M PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286532 SCANS=7764 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286534 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_226.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286534 SCANS=7765 51.024109 1999.73999 51.053108 1651.550049 59.92498 1719.959961 61.115471 1708.550049 65.039619 3418.949951 67.160316 1862.819946 67.915283 1998.52002 76.026756 1740.119995 77.039421 5225.040039 79.054932 14644.820312 91.054543 16908.310547 92.546341 3798.98999 93.070389 29274.380859 95.049591 11399.709961 100.53331 2247.449951 103.054642 170111.03125 105.045029 3986.350098 107.04953 59876.101562 110.071022 2438.659912 120.081032 3733486.5 121.065353 2698.110107 131.049179 114379.320312 142.070312 1745.22998 147.812881 2279.75 148.076385 2896.610107 149.059738 84824.359375 149.071655 4286.399902 166.086227 1752032.625 167.069717 3244.159912 196.271896 2119.909912 226.301193 1972.640015 299.923889 2057.060059 302.402985 2267.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016286536 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-aspartic acid_L-proline (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C25H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(28)26-20(24(30)31)19-23(29)27-18-15-16-21(27)25(32)33/h20-21H,2-19H2,1H3,(H,26,28)(H,30,31)(H,32,33)/t20-,21-/m0/s1 INCHIAUX=MCMVZXOECHWMFD-SFTDATJTSA-N PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286536 SCANS=7766 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286539 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-isoleucine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(29(35)36)23-27(34)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=NTRYJBXHJVFDQK-ZXFPNEFBSA-N PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286539 SCANS=7767 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286541 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(28(34)35)23-27(33)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,34,35)(H,36,37)/p-1/b10-9-/t24-,25-/m0/s1 INCHIAUX=HFLKDUIEQLKAIY-PLKMIOEASA-M PUBMED=AP_226.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286541 SCANS=7768 81.070541 2468.350098 84.081512 14356.299805 95.086304 2817.050049 105.07003 2517.310059 107.085564 2899.530029 119.085869 4220.370117 129.102158 8400.280273 130.086578 13641.450195 131.086044 3007.52002 133.101425 3691.070068 143.085907 2113.290039 145.101151 3532.100098 147.112366 12430.879883 157.10141 3598.52002 159.116608 5550.990234 169.101273 7525.209961 171.11644 8210.80957 173.13237 4572.970215 183.116608 3108.899902 185.132523 6938.459961 187.147888 3696.699951 195.116653 2393.879883 197.131805 3333.570068 199.148117 5981.359863 209.132629 2401.280029 211.148453 2657.810059 213.127609 6429.529785 213.163971 3023.840088 215.142807 2291.5 223.148682 2574.669922 227.180679 2266.97998 237.163086 2313.439941 241.159714 3884.050049 279.212036 5221.149902 281.193909 3176.709961 281.225403 24553.080078 305.226379 7735.959961 323.237061 23433.130859 341.248016 2763.300049 451.335968 2871.600098 469.342621 14467.799805 487.352936 21347.300781 505.362732 17622.689453 518.400085 2275.389893 519.628662 2492.050049 523.373535 82577.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016286543 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(28(34)35)23-27(33)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,34,35)(H,36,37)/p-1/b10-9-/t24-,25-/m0/s1 INCHIAUX=HFLKDUIEQLKAIY-PLKMIOEASA-M PUBMED=AP_226.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286543 SCANS=7769 52.164181 1580.439941 60.310669 1426.52002 63.614861 1672.849976 68.018997 1568.150024 72.456787 1731.630005 84.081444 24327.339844 92.547531 1914.079956 99.411171 1691.97998 105.069382 2120.199951 107.086227 2005.089966 119.084976 2105.669922 130.086411 12918.740234 133.101364 2472.649902 143.085785 2464.72998 145.100739 2117.379883 147.112686 13770.299805 157.101288 5357.759766 159.116669 3239.02002 169.100555 4078.050049 171.117081 5705.290039 173.132614 3205.030029 179.667664 1800.150024 183.116989 3578.830078 185.132706 4331.22998 187.148117 4316.049805 195.117325 4291.310059 197.132477 5254.97998 199.148163 4440.060059 211.148682 2831.570068 213.127182 7125.509766 213.164932 3524.120117 215.143494 2177.25 223.148422 3422.090088 235.1465 2250.97998 241.159348 2180.169922 279.210693 6467.299805 281.226257 25779.369141 305.226715 6852.470215 323.236237 22055.730469 406.310638 4007.560059 469.342743 30096.550781 487.352631 28129.849609 505.363586 22350.480469 523.373657 43911.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016286545 PEPMASS=523.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(28(34)35)23-27(33)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,34,35)(H,36,37)/p-1/b10-9-/t24-,25-/m0/s1 INCHIAUX=HFLKDUIEQLKAIY-PLKMIOEASA-M PUBMED=AP_226.mzML:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286545 SCANS=7770 54.774632 1739.349976 57.014229 1898.079956 70.065826 6037.75 77.432808 1784.51001 95.085953 2087.149902 97.311493 1793.5 105.069901 2934.780029 116.070908 35989.300781 119.085663 2434.889893 121.826424 1708.77002 123.488029 1832.400024 130.553284 1623.359985 145.100632 2894.439941 152.843079 1970.380005 171.116165 2570.850098 198.112717 7785.410156 201.164215 2030.939941 209.132614 3127.379883 213.163559 3191.919922 225.164215 2884.340088 227.144241 2824.600098 227.177979 2411.580078 238.143616 1842.48999 241.159454 1829.76001 293.124725 2057.159912 319.24118 6004.200195 337.252075 12160.790039 357.365234 2182.550049 452.315552 63157.480469 470.326202 19365.039062 488.337891 10051.669922 506.343719 7430.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016286547 PEPMASS=497.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartic acid_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H48N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30)28-22(20-24(31)32)26(33)29-25(21(2)3)27(34)35/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/b12-11-/t22-,25-/m0/s1 INCHIAUX=NHHPPVSUGNIZJI-IXSIHNKSSA-N PUBMED=AP_226.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286547 SCANS=7771 59.109241 1681.189941 71.741997 1525.089966 78.748238 1687.609985 90.055481 7075.790039 105.960098 1769.859985 107.086227 2240.02002 111.302353 1648.040039 119.08606 2242.780029 121.019386 1602.47998 125.45591 1666.22998 133.101181 2520.040039 133.39505 1973.819946 157.101059 1838.900024 171.11554 2832.459961 172.096649 3820.290039 183.118805 2158.929932 185.132568 2324.689941 199.148514 3061.75 201.163513 2537.429932 209.132401 7692.47998 211.148697 3453.949951 213.164124 1995.359985 227.142227 4648.75 319.24231 12457.349609 326.958435 1720.540039 327.177399 1961.890015 337.252411 20795.269531 426.299469 43797.761719 444.310608 12454.870117 447.935944 2141.060059 462.322021 3198.389893 480.330078 2103.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016286549 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_glycine_L-glutamate (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C25H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)26-20-23(29)27-21(25(32)33)18-19-24(30)31/h9-10,21H,2-8,11-20H2,1H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)/p-2/b10-9-/t21-/m0/s1 INCHIAUX=YDCOWAASMBOXRF-YUQDSPFASA-L PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286549 SCANS=7772 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286551 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartate_L-proline (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)31-25(24-28(34)35)29(36)32-23-20-21-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,34,35)(H,37,38)/p-1/t25-,26-/m0/s1 INCHIAUX=HCQZFZCHWYSYJV-UIOOFZCWSA-M PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286551 SCANS=7773 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286553 PEPMASS=497.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartate_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C27H48N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30)28-22(26(32)33)20-24(31)29-25(21(2)3)27(34)35/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/p-1/b12-11-/t22-,25-/m0/s1 INCHIAUX=HSJBPIPYUTYYGJ-IXSIHNKSSA-M PUBMED=AP_226.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286553 SCANS=7774 59.109241 1681.189941 71.741997 1525.089966 78.748238 1687.609985 90.055481 7075.790039 105.960098 1769.859985 107.086227 2240.02002 111.302353 1648.040039 119.08606 2242.780029 121.019386 1602.47998 125.45591 1666.22998 133.101181 2520.040039 133.39505 1973.819946 157.101059 1838.900024 171.11554 2832.459961 172.096649 3820.290039 183.118805 2158.929932 185.132568 2324.689941 199.148514 3061.75 201.163513 2537.429932 209.132401 7692.47998 211.148697 3453.949951 213.164124 1995.359985 227.142227 4648.75 319.24231 12457.349609 326.958435 1720.540039 327.177399 1961.890015 337.252411 20795.269531 426.299469 43797.761719 444.310608 12454.870117 447.935944 2141.060059 462.322021 3198.389893 480.330078 2103.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016286555 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(28(34)35)23-27(33)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,34,35)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=HFLKDUIEQLKAIY-PLKMIOEASA-N PUBMED=AP_226.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286555 SCANS=7775 81.070541 2468.350098 84.081512 14356.299805 95.086304 2817.050049 105.07003 2517.310059 107.085564 2899.530029 119.085869 4220.370117 129.102158 8400.280273 130.086578 13641.450195 131.086044 3007.52002 133.101425 3691.070068 143.085907 2113.290039 145.101151 3532.100098 147.112366 12430.879883 157.10141 3598.52002 159.116608 5550.990234 169.101273 7525.209961 171.11644 8210.80957 173.13237 4572.970215 183.116608 3108.899902 185.132523 6938.459961 187.147888 3696.699951 195.116653 2393.879883 197.131805 3333.570068 199.148117 5981.359863 209.132629 2401.280029 211.148453 2657.810059 213.127609 6429.529785 213.163971 3023.840088 215.142807 2291.5 223.148682 2574.669922 227.180679 2266.97998 237.163086 2313.439941 241.159714 3884.050049 279.212036 5221.149902 281.193909 3176.709961 281.225403 24553.080078 305.226379 7735.959961 323.237061 23433.130859 341.248016 2763.300049 451.335968 2871.600098 469.342621 14467.799805 487.352936 21347.300781 505.362732 17622.689453 518.400085 2275.389893 519.628662 2492.050049 523.373535 82577.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016286557 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(28(34)35)23-27(33)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,34,35)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=HFLKDUIEQLKAIY-PLKMIOEASA-N PUBMED=AP_226.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286557 SCANS=7776 52.164181 1580.439941 60.310669 1426.52002 63.614861 1672.849976 68.018997 1568.150024 72.456787 1731.630005 84.081444 24327.339844 92.547531 1914.079956 99.411171 1691.97998 105.069382 2120.199951 107.086227 2005.089966 119.084976 2105.669922 130.086411 12918.740234 133.101364 2472.649902 143.085785 2464.72998 145.100739 2117.379883 147.112686 13770.299805 157.101288 5357.759766 159.116669 3239.02002 169.100555 4078.050049 171.117081 5705.290039 173.132614 3205.030029 179.667664 1800.150024 183.116989 3578.830078 185.132706 4331.22998 187.148117 4316.049805 195.117325 4291.310059 197.132477 5254.97998 199.148163 4440.060059 211.148682 2831.570068 213.127182 7125.509766 213.164932 3524.120117 215.143494 2177.25 223.148422 3422.090088 235.1465 2250.97998 241.159348 2180.169922 279.210693 6467.299805 281.226257 25779.369141 305.226715 6852.470215 323.236237 22055.730469 406.310638 4007.560059 469.342743 30096.550781 487.352631 28129.849609 505.363586 22350.480469 523.373657 43911.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016286559 PEPMASS=523.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(28(34)35)23-27(33)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,34,35)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=HFLKDUIEQLKAIY-PLKMIOEASA-N PUBMED=AP_226.mzML:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286559 SCANS=7777 54.774632 1739.349976 57.014229 1898.079956 70.065826 6037.75 77.432808 1784.51001 95.085953 2087.149902 97.311493 1793.5 105.069901 2934.780029 116.070908 35989.300781 119.085663 2434.889893 121.826424 1708.77002 123.488029 1832.400024 130.553284 1623.359985 145.100632 2894.439941 152.843079 1970.380005 171.116165 2570.850098 198.112717 7785.410156 201.164215 2030.939941 209.132614 3127.379883 213.163559 3191.919922 225.164215 2884.340088 227.144241 2824.600098 227.177979 2411.580078 238.143616 1842.48999 241.159454 1829.76001 293.124725 2057.159912 319.24118 6004.200195 337.252075 12160.790039 357.365234 2182.550049 452.315552 63157.480469 470.326202 19365.039062 488.337891 10051.669922 506.343719 7430.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016286561 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-23(20-21-25(32)33)27(34)30-26(22(2)3)28(35)36/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/p-1/b12-11-/t23-,26-/m0/s1 INCHIAUX=ICZCIZPZWOXDNB-DZLQFSGCSA-M PUBMED=AP_226.mzML:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286561 SCANS=7778 72.081444 3680.77002 92.22419 1773.719971 92.547203 3886.790039 118.086441 8951.349609 119.085762 3008.709961 133.101074 4448.410156 143.285645 1605.560059 145.101532 2502.280029 147.11731 1919.920044 157.100082 2127.439941 171.116608 4032.370117 173.132492 4096.189941 185.133057 3624.629883 195.116486 3092.379883 197.131821 2971.689941 199.148361 2789.560059 213.12735 4479.790039 213.163452 5739.419922 215.053925 1890.319946 215.144608 2661.159912 279.211731 4754.279785 279.476868 1976.050049 281.226501 21957.550781 299.236115 2046.170044 305.22641 8029.080078 323.236755 25184.830078 368.600098 1983.150024 387.348816 2012.910034 399.238647 1851.209961 417.333405 1978.22998 440.31543 38588.460938 456.982269 1949.219971 458.325684 16561.730469 476.338348 9811.400391 494.348907 3882.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016286563 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-serine_L-proline (known isomers: 10; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-11-15-21(30)16-12-9-7-5-6-8-10-13-18-24(31)27-22(20-29)25(32)28-19-14-17-23(28)26(33)34/h9,12,21-23,29-30H,2-8,10-11,13-20H2,1H3,(H,27,31)(H,33,34)/b12-9-/t21-,22+,23+/m1/s1 INCHIAUX=XUFQJPREOTYLON-UTYXWIEPSA-N PUBMED=AP_226.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286563 SCANS=7779 51.493832 1606.430054 54.541691 1430.290039 55.055061 1865.040039 59.033279 1552.97998 67.055191 2367.709961 76.039978 24768.75 81.070374 6156.25 85.065369 4255.799805 91.054543 4030.699951 93.070282 5556.22998 95.086014 9588.379883 101.014664 1947.459961 105.070221 14787.370117 107.085892 12679.55957 109.101387 8819.280273 119.085907 15449.280273 121.101257 5934.75 123.080513 5219.060059 123.11734 4169.370117 129.070023 2100.01001 131.085526 10391.75 133.101181 14726.419922 135.116745 2521.810059 143.085144 9565.030273 145.10144 16121.0 147.116943 13690.049805 149.0961 4074.879883 149.13295 2675.530029 152.107758 2172.199951 155.08522 4411.600098 157.101105 19443.029297 158.081238 28926.210938 159.116791 21550.269531 160.658401 2302.5 161.132568 8458.519531 161.526077 1991.27002 169.101074 11342.219727 171.116379 15282.450195 173.132309 8292.900391 175.111832 4638.700195 175.147964 6626.589844 181.101822 3828.429932 183.11673 15656.0 185.096405 3250.600098 185.132507 16012.330078 187.111588 4365.640137 187.148209 6689.910156 189.127106 4426.97998 189.162994 2201.469971 197.132919 8837.599609 198.112762 4851.549805 199.148087 22803.990234 201.127258 2512.419922 201.163803 8580.980469 209.132278 57179.960938 211.148102 15625.530273 212.128403 2639.830078 213.163651 27075.189453 215.180191 3970.199951 223.147598 11349.230469 224.128967 3264.090088 225.164032 14245.80957 227.143356 34462.398438 227.178207 14904.410156 229.158752 7506.549805 237.16362 6107.759766 239.178894 5355.259766 241.159012 5286.549805 241.194305 7791.140137 243.173782 5849.370117 249.164337 3326.189941 251.178253 2166.350098 252.159851 2192.48999 253.19455 3269.040039 255.174957 5108.040039 255.210678 2817.110107 263.178772 4389.97998 265.194244 2405.439941 277.194183 5072.399902 279.21051 2997.709961 293.225983 6079.709961 295.20517 5809.25 295.241638 7632.080078 302.175629 2480.080078 309.221802 2446.110107 309.256287 4478.419922 318.205505 4357.459961 319.241638 64272.570312 337.252167 127835.15625 370.241089 2445.810059 394.273041 3536.620117 412.284302 317465.34375 430.294861 96771.453125 430.354858 3020.310059 448.305908 13432.0 466.31662 7355.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286565 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-alanine_L-glutamate (known isomers: 10; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C26H46N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(29)27-21(2)25(32)28-22(26(33)34)19-20-24(30)31/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)(H,33,34)/p-2/b11-10-/t21-,22-/m0/s1 INCHIAUX=ULZQLHOQNKUSTM-VJLWCUKXSA-L PUBMED=AP_226.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286565 SCANS=7780 51.493832 1606.430054 54.541691 1430.290039 55.055061 1865.040039 59.033279 1552.97998 67.055191 2367.709961 76.039978 24768.75 81.070374 6156.25 85.065369 4255.799805 91.054543 4030.699951 93.070282 5556.22998 95.086014 9588.379883 101.014664 1947.459961 105.070221 14787.370117 107.085892 12679.55957 109.101387 8819.280273 119.085907 15449.280273 121.101257 5934.75 123.080513 5219.060059 123.11734 4169.370117 129.070023 2100.01001 131.085526 10391.75 133.101181 14726.419922 135.116745 2521.810059 143.085144 9565.030273 145.10144 16121.0 147.116943 13690.049805 149.0961 4074.879883 149.13295 2675.530029 152.107758 2172.199951 155.08522 4411.600098 157.101105 19443.029297 158.081238 28926.210938 159.116791 21550.269531 160.658401 2302.5 161.132568 8458.519531 161.526077 1991.27002 169.101074 11342.219727 171.116379 15282.450195 173.132309 8292.900391 175.111832 4638.700195 175.147964 6626.589844 181.101822 3828.429932 183.11673 15656.0 185.096405 3250.600098 185.132507 16012.330078 187.111588 4365.640137 187.148209 6689.910156 189.127106 4426.97998 189.162994 2201.469971 197.132919 8837.599609 198.112762 4851.549805 199.148087 22803.990234 201.127258 2512.419922 201.163803 8580.980469 209.132278 57179.960938 211.148102 15625.530273 212.128403 2639.830078 213.163651 27075.189453 215.180191 3970.199951 223.147598 11349.230469 224.128967 3264.090088 225.164032 14245.80957 227.143356 34462.398438 227.178207 14904.410156 229.158752 7506.549805 237.16362 6107.759766 239.178894 5355.259766 241.159012 5286.549805 241.194305 7791.140137 243.173782 5849.370117 249.164337 3326.189941 251.178253 2166.350098 252.159851 2192.48999 253.19455 3269.040039 255.174957 5108.040039 255.210678 2817.110107 263.178772 4389.97998 265.194244 2405.439941 277.194183 5072.399902 279.21051 2997.709961 293.225983 6079.709961 295.20517 5809.25 295.241638 7632.080078 302.175629 2480.080078 309.221802 2446.110107 309.256287 4478.419922 318.205505 4357.459961 319.241638 64272.570312 337.252167 127835.15625 370.241089 2445.810059 394.273041 3536.620117 412.284302 317465.34375 430.294861 96771.453125 430.354858 3020.310059 448.305908 13432.0 466.31662 7355.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286567 PEPMASS=589.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C33H52N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)34-29(33(41)42)25-31(38)35-28(32(39)40)24-26-20-22-27(36)23-21-26/h9-10,20-23,28-29,36H,2-8,11-19,24-25H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)/b10-9-/t28-,29-/m0/s1 INCHIAUX=SJARGGYIEZHGAV-ZZMAAMMKSA-N PUBMED=AP_226.mzML:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286567 SCANS=7781 54.864498 1657.660034 62.565849 1696.219971 63.393501 1663.300049 63.52734 1803.47998 66.396027 1525.0 67.435173 1845.569946 98.231842 1909.390015 105.591309 1950.5 136.075653 6766.970215 157.102158 2314.01001 159.117447 2449.5 163.418777 2165.01001 165.054642 4512.910156 182.081314 9730.599609 183.115509 2037.47998 199.147614 2856.810059 209.13208 4427.060059 223.1474 2365.409912 227.142563 2359.26001 314.869354 1945.060059 319.243866 3075.300049 337.252136 12630.129883 518.32489 20124.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016286569 PEPMASS=499.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-serine_L-glutamate (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C26H46N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)27-22(20-29)25(33)28-21(26(34)35)18-19-24(31)32/h9-10,21-22,29H,2-8,11-20H2,1H3,(H,27,30)(H,28,33)(H,31,32)(H,34,35)/p-2/b10-9-/t21-,22+/m0/s1 INCHIAUX=RDPNXGOUTAGINC-AXTSOQQGSA-L PUBMED=AP_226.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286569 SCANS=7782 51.229271 1264.209961 56.46104 1834.23999 71.589493 1510.72998 72.478928 1827.180054 73.645073 1623.339966 75.078217 1661.329956 77.098671 1863.359985 90.977028 1811.709961 92.547997 2128.060059 106.050392 5132.709961 119.085938 1509.97998 133.101028 2002.77002 159.11673 2268.120117 175.146515 1985.390015 187.147873 2452.709961 197.132751 2199.5 203.865265 2014.150024 213.162567 2130.48999 279.211517 3005.25 281.226685 11365.120117 294.520996 1816.839966 305.224457 3658.120117 323.237122 18505.089844 332.368286 2022.550049 341.244751 1982.660034 428.278992 15089.419922 446.289856 7935.240234 464.299927 5026.890137 482.310486 3379.939941 509.870117 1890.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016286571 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_226.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286571 SCANS=7783 51.03186 8771.769531 56.199039 8356.429688 59.01025 8165.25 63.52684 8072.040039 65.593987 10097.55957 71.086342 550700.8125 73.029053 40598.320312 74.006767 61947.441406 74.024406 127274.6875 76.022247 18241.960938 81.865547 8448.469727 88.039757 32230.980469 92.017082 26597.210938 92.554817 12822.0 96.033249 13165.959961 97.065521 19699.349609 99.080963 190951.875 102.98497 49037.300781 104.489777 8748.5 105.000961 22345.150391 105.858719 8715.629883 116.107529 11354.360352 120.011688 337585.96875 120.995644 503030.53125 122.027321 555519.0 124.112282 152460.4375 131.993896 39033.5 136.97229 45611.640625 145.019333 9770.259766 148.390717 8383.259766 151.983505 765355.5625 153.999115 215106.265625 168.101974 144794.796875 172.07901 143174.6875 177.99913 125043.640625 186.112534 86457.921875 191.187027 9647.889648 195.025848 132920.625 205.995667 10813.410156 218.084518 3860427.25 220.100021 401304.15625 223.020096 19507.410156 224.004684 20901.150391 241.031021 1230145.0 293.099396 59578.351562 314.070404 10964.320312 321.041321 10238.330078 339.104095 144485.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016286573 PEPMASS=361.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_226.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286573 SCANS=7784 58.748859 1152.219971 64.780548 1334.349976 79.524147 1469.579956 84.081223 1395.52002 110.021957 1795.829956 110.071938 1663.849976 115.718712 1542.51001 129.138336 1535.219971 137.395264 1483.959961 141.993668 4481.149902 144.080826 4673.22998 145.084244 3597.629883 160.075989 6861.399902 175.981552 6519.160156 199.981186 1733.339966 203.29306 1646.069946 208.094162 25153.359375 229.766632 1651.630005 240.027405 2013.599976 240.066376 23334.509766 242.083328 2181.560059 263.013 21624.740234 272.04126 1948.160034 274.05368 4821.109863 316.064697 12606.910156 344.214325 7633.299805 361.085999 74771.632812 361.198425 5594.459961 361.241882 13251.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016286575 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-alanine_L-aspartic acid (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C25H44N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(28)26-20(2)24(31)27-21(25(32)33)19-23(29)30/h10-11,20-21H,3-9,12-19H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)(H,32,33)/b11-10-/t20-,21-/m0/s1 INCHIAUX=VQWVZYGNIQIQGM-LDFOOHBJSA-N PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286575 SCANS=7785 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286577 PEPMASS=393.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-histidine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C20H32N4O4/c1-3-4-5-6-7-8-9-10-11-18(25)23-15(2)19(26)24-17(20(27)28)12-16-13-21-14-22-16/h3,13-15,17H,1,4-12H2,2H3,(H,21,22)(H,23,25)(H,24,26)(H,27,28)/t15-,17-/m0/s1 INCHIAUX=ITRGDTVTSNYSMV-RDJZCZTQSA-N PUBMED=AP_226.mzML:scan:890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286577 SCANS=7786 50.68935 1805.670044 56.01405 1796.26001 58.06599 21204.550781 71.440987 1738.900024 83.778221 1740.890015 84.045067 3088.909912 84.081306 16147.150391 84.693336 2004.959961 86.060562 4359.740234 86.097099 43729.558594 91.054909 5425.990234 93.070374 4002.52002 101.61293 1618.689941 103.054688 13407.459961 103.123367 15747.099609 105.070221 12308.629883 107.402878 1877.119995 113.070923 3562.919922 113.107689 5971.069824 119.07325 20522.539062 120.081017 422069.5625 129.102356 541884.5 130.049713 3810.810059 130.629623 1953.930054 131.049164 4052.159912 131.085739 28059.970703 132.080322 2934.350098 144.081467 2186.120117 146.060013 65014.820312 148.112045 174145.203125 158.081207 4855.830078 164.070541 28621.669922 174.160126 21094.669922 175.086105 5178.390137 186.098724 4642.399902 188.106384 2470.52002 192.101822 817444.4375 203.116455 2579.280029 205.131638 2369.209961 219.111465 4345.02002 220.096832 24818.480469 231.112625 11555.009766 265.154541 70627.226562 276.169983 6138.97998 277.15451 422659.71875 303.132202 3652.459961 322.21225 708452.25 348.18988 14044.349609 393.249756 38487.480469 406.465332 2169.320068 END IONS BEGIN IONS TITLE=CCMSLIB00016286579 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-27(22-19-20-25-32)30(36)34-26-21-23-28(34)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,35)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=VKGROMFMLFXGEJ-XODFVHPTSA-N PUBMED=AP_226.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286579 SCANS=7787 51.781841 1695.170044 58.065979 3762.330078 61.166389 1818.300049 61.467812 1639.48999 63.04792 1831.829956 65.440941 1797.390015 70.444794 1672.579956 72.081589 62319.601562 74.604042 1955.640015 77.890503 1725.920044 81.070396 2217.969971 84.045143 3869.610107 84.081512 3360.189941 92.547867 4042.310059 93.070396 3015.629883 95.086166 3204.22998 99.067749 2281.73999 105.070267 4493.209961 107.085854 4462.930176 107.148369 2159.27002 109.101639 2674.290039 112.076057 48988.78125 112.112297 10948.519531 114.091499 12807.450195 119.085823 4620.060059 121.101578 3949.290039 129.138489 3734.189941 131.085541 2185.449951 133.101562 4238.870117 135.116669 3560.570068 140.106827 5961.950195 143.086243 2156.889893 145.101562 4869.709961 147.116547 5407.370117 157.100677 2748.139893 157.133316 2297.469971 159.117111 8150.069824 161.132919 3774.600098 168.138016 2748.360107 169.101562 3746.149902 171.117432 3266.050049 173.13179 3110.850098 185.132782 9054.629883 187.148453 6135.160156 199.147781 5648.810059 201.164291 2451.060059 209.132919 8237.009766 211.14827 9330.650391 213.163742 6862.169922 225.16391 3212.070068 227.179733 5242.75 237.165024 2281.820068 239.179993 3366.550049 263.178284 2295.080078 277.194153 2634.97998 293.226257 9192.459961 295.242065 7670.700195 311.237061 8299.169922 319.241882 13024.980469 335.603302 2812.689941 337.253723 10874.879883 371.632172 2108.51001 394.259949 3614.840088 394.310638 62975.300781 394.359985 4169.529785 411.336487 9332.639648 412.321136 48751.691406 429.348267 10704.69043 430.331726 44831.289062 447.358612 11326.120117 448.341858 35751.5 465.368927 25807.130859 483.392151 12203.209961 501.405304 30177.720703 518.432922 7178.060059 519.415588 121585.828125 523.272766 2238.449951 536.442078 464648.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016286582 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-aspartic acid (known isomers: 10; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)27-21-24(30)28-22(26(33)34)20-25(31)32/h9-10,22H,2-8,11-21H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/b10-9-/t22-/m0/s1 INCHIAUX=BPDNBWRIMSMAIJ-DYYZXQNHSA-N PUBMED=AP_226.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286582 SCANS=7788 51.493832 1606.430054 54.541691 1430.290039 55.055061 1865.040039 59.033279 1552.97998 67.055191 2367.709961 76.039978 24768.75 81.070374 6156.25 85.065369 4255.799805 91.054543 4030.699951 93.070282 5556.22998 95.086014 9588.379883 101.014664 1947.459961 105.070221 14787.370117 107.085892 12679.55957 109.101387 8819.280273 119.085907 15449.280273 121.101257 5934.75 123.080513 5219.060059 123.11734 4169.370117 129.070023 2100.01001 131.085526 10391.75 133.101181 14726.419922 135.116745 2521.810059 143.085144 9565.030273 145.10144 16121.0 147.116943 13690.049805 149.0961 4074.879883 149.13295 2675.530029 152.107758 2172.199951 155.08522 4411.600098 157.101105 19443.029297 158.081238 28926.210938 159.116791 21550.269531 160.658401 2302.5 161.132568 8458.519531 161.526077 1991.27002 169.101074 11342.219727 171.116379 15282.450195 173.132309 8292.900391 175.111832 4638.700195 175.147964 6626.589844 181.101822 3828.429932 183.11673 15656.0 185.096405 3250.600098 185.132507 16012.330078 187.111588 4365.640137 187.148209 6689.910156 189.127106 4426.97998 189.162994 2201.469971 197.132919 8837.599609 198.112762 4851.549805 199.148087 22803.990234 201.127258 2512.419922 201.163803 8580.980469 209.132278 57179.960938 211.148102 15625.530273 212.128403 2639.830078 213.163651 27075.189453 215.180191 3970.199951 223.147598 11349.230469 224.128967 3264.090088 225.164032 14245.80957 227.143356 34462.398438 227.178207 14904.410156 229.158752 7506.549805 237.16362 6107.759766 239.178894 5355.259766 241.159012 5286.549805 241.194305 7791.140137 243.173782 5849.370117 249.164337 3326.189941 251.178253 2166.350098 252.159851 2192.48999 253.19455 3269.040039 255.174957 5108.040039 255.210678 2817.110107 263.178772 4389.97998 265.194244 2405.439941 277.194183 5072.399902 279.21051 2997.709961 293.225983 6079.709961 295.20517 5809.25 295.241638 7632.080078 302.175629 2480.080078 309.221802 2446.110107 309.256287 4478.419922 318.205505 4357.459961 319.241638 64272.570312 337.252167 127835.15625 370.241089 2445.810059 394.273041 3536.620117 412.284302 317465.34375 430.294861 96771.453125 430.354858 3020.310059 448.305908 13432.0 466.31662 7355.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286584 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-aspartic acid (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(22-24(2)3)29(36)32-26(30(37)38)23-28(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=KARSTBAGEKSQTQ-MRMKNCAQSA-N PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286584 SCANS=7789 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286586 PEPMASS=497.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C27H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)28-22(2)26(33)29-23(27(34)35)21-25(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/b11-10-/t22-,23-/m0/s1 INCHIAUX=YDOUGOQHFZBOKK-NXDWNWMYSA-N PUBMED=AP_226.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286586 SCANS=7790 59.109241 1681.189941 71.741997 1525.089966 78.748238 1687.609985 90.055481 7075.790039 105.960098 1769.859985 107.086227 2240.02002 111.302353 1648.040039 119.08606 2242.780029 121.019386 1602.47998 125.45591 1666.22998 133.101181 2520.040039 133.39505 1973.819946 157.101059 1838.900024 171.11554 2832.459961 172.096649 3820.290039 183.118805 2158.929932 185.132568 2324.689941 199.148514 3061.75 201.163513 2537.429932 209.132401 7692.47998 211.148697 3453.949951 213.164124 1995.359985 227.142227 4648.75 319.24231 12457.349609 326.958435 1720.540039 327.177399 1961.890015 337.252411 20795.269531 426.299469 43797.761719 444.310608 12454.870117 447.935944 2141.060059 462.322021 3198.389893 480.330078 2103.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016286588 PEPMASS=333.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_226.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286588 SCANS=7791 56.654549 1073.050049 97.322273 1363.369995 109.489281 1407.150024 116.05024 2919.429932 118.06562 2873.030029 124.874268 1393.959961 128.953278 1603.920044 134.059952 2198.810059 144.044449 37733.160156 162.054916 5593.209961 165.723907 1356.52002 188.03421 110621.632812 212.231094 1579.859985 216.065399 44546.648438 254.793427 1406.780029 339.573059 1690.160034 END IONS BEGIN IONS TITLE=CCMSLIB00016286590 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25+,27-/m1/s1 INCHIAUX=GHJAVEOAJPIQCK-OWUIDRKTSA-N PUBMED=AP_226.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286590 SCANS=7792 60.40543 1586.280029 62.339279 1637.540039 69.07058 3581.300049 71.489632 1561.189941 81.070633 1893.01001 84.081238 4548.100098 86.097107 66919.929688 86.102364 3571.570068 92.547371 2378.169922 95.086166 4511.709961 100.076424 2882.719971 101.689041 1721.48999 103.123413 12223.740234 105.070358 4913.259766 107.085876 4478.700195 112.076477 3772.959961 112.440964 1619.780029 119.085899 6498.069824 120.274094 2326.310059 121.101799 2160.25 121.90152 1884.829956 123.08078 2964.050049 124.835991 1694.26001 131.085983 5296.850098 133.101196 6126.700195 143.085159 2281.350098 145.101471 4638.890137 147.079651 1989.329956 147.117065 2790.050049 157.101273 7314.609863 159.11705 7708.169922 161.132446 2925.27002 168.138306 7755.560059 169.100708 2333.01001 171.116974 7110.549805 181.102295 1888.920044 183.116608 4386.839844 185.132568 4166.490234 185.165298 5577.950195 197.133621 2253.899902 199.14888 5339.990234 209.132538 8323.230469 211.147583 5481.410156 213.1633 9707.669922 223.147903 2344.110107 225.16362 3432.820068 227.143402 6538.850098 227.179367 5296.640137 237.163757 2070.209961 239.179962 2525.379883 241.194855 3736.790039 263.180298 2267.310059 276.648926 1822.920044 295.24353 2525.379883 319.242218 7258.509766 319.590973 2050.26001 337.251526 9627.679688 422.339783 5451.370117 439.368378 70819.84375 457.378387 33689.128906 475.38974 32364.220703 493.400085 216659.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016286592 PEPMASS=589.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C33H52N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)34-28(24-26-20-22-27(36)23-21-26)32(40)35-29(33(41)42)25-31(38)39/h9-10,20-23,28-29,36H,2-8,11-19,24-25H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,41,42)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBGDMUBBHCKRKW-ZZMAAMMKSA-N PUBMED=AP_226.mzML:scan:2342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286592 SCANS=7793 54.864498 1657.660034 62.565849 1696.219971 63.393501 1663.300049 63.52734 1803.47998 66.396027 1525.0 67.435173 1845.569946 98.231842 1909.390015 105.591309 1950.5 136.075653 6766.970215 157.102158 2314.01001 159.117447 2449.5 163.418777 2165.01001 165.054642 4512.910156 182.081314 9730.599609 183.115509 2037.47998 199.147614 2856.810059 209.13208 4427.060059 223.1474 2365.409912 227.142563 2359.26001 314.869354 1945.060059 319.243866 3075.300049 337.252136 12630.129883 518.32489 20124.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016286594 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(15(21)22)16-14(20)12(17-13(19)10(2)18)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=RIHWQGBSWQKVNN-CABZTGNLSA-N PUBMED=AP_226.mzML:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286594 SCANS=7794 76.164124 1310.130005 84.324921 1286.48999 86.949127 1563.199951 115.05426 1520.560059 119.771004 1545.119995 129.070282 1504.119995 130.065323 11188.820312 132.045532 1348.540039 141.976181 1360.23999 144.080597 7004.120117 145.357834 1383.459961 147.357742 1573.51001 148.887527 1458.829956 154.065216 2099.540039 156.08075 2922.050049 158.059967 40826.519531 158.096634 2774.570068 162.054886 1827.949951 170.059845 15026.30957 172.075623 33604.359375 174.054886 34191.03125 186.090805 9372.570312 198.055176 5452.569824 200.070572 41096.910156 200.107208 3840.860107 216.065475 1323.319946 228.101715 4308.220215 230.08139 2670.429932 244.060516 3831.870117 262.071381 2625.360107 272.091248 31659.080078 290.100952 8260.860352 307.235077 4916.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016286596 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-aspartic acid (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)32-28(24(3)5-2)29(36)31-25(30(37)38)23-27(34)35/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=PNJKJRMKEVQTBS-ZXFPNEFBSA-N PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286596 SCANS=7795 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286598 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_glycine (known isomers: 10; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)28-22(26(33)34)20-24(30)27-21-25(31)32/h9-10,22H,2-8,11-21H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34)/b10-9-/t22-/m0/s1 INCHIAUX=XNSDGGAMFBRYIL-DYYZXQNHSA-N PUBMED=AP_226.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286598 SCANS=7796 51.493832 1606.430054 54.541691 1430.290039 55.055061 1865.040039 59.033279 1552.97998 67.055191 2367.709961 76.039978 24768.75 81.070374 6156.25 85.065369 4255.799805 91.054543 4030.699951 93.070282 5556.22998 95.086014 9588.379883 101.014664 1947.459961 105.070221 14787.370117 107.085892 12679.55957 109.101387 8819.280273 119.085907 15449.280273 121.101257 5934.75 123.080513 5219.060059 123.11734 4169.370117 129.070023 2100.01001 131.085526 10391.75 133.101181 14726.419922 135.116745 2521.810059 143.085144 9565.030273 145.10144 16121.0 147.116943 13690.049805 149.0961 4074.879883 149.13295 2675.530029 152.107758 2172.199951 155.08522 4411.600098 157.101105 19443.029297 158.081238 28926.210938 159.116791 21550.269531 160.658401 2302.5 161.132568 8458.519531 161.526077 1991.27002 169.101074 11342.219727 171.116379 15282.450195 173.132309 8292.900391 175.111832 4638.700195 175.147964 6626.589844 181.101822 3828.429932 183.11673 15656.0 185.096405 3250.600098 185.132507 16012.330078 187.111588 4365.640137 187.148209 6689.910156 189.127106 4426.97998 189.162994 2201.469971 197.132919 8837.599609 198.112762 4851.549805 199.148087 22803.990234 201.127258 2512.419922 201.163803 8580.980469 209.132278 57179.960938 211.148102 15625.530273 212.128403 2639.830078 213.163651 27075.189453 215.180191 3970.199951 223.147598 11349.230469 224.128967 3264.090088 225.164032 14245.80957 227.143356 34462.398438 227.178207 14904.410156 229.158752 7506.549805 237.16362 6107.759766 239.178894 5355.259766 241.159012 5286.549805 241.194305 7791.140137 243.173782 5849.370117 249.164337 3326.189941 251.178253 2166.350098 252.159851 2192.48999 253.19455 3269.040039 255.174957 5108.040039 255.210678 2817.110107 263.178772 4389.97998 265.194244 2405.439941 277.194183 5072.399902 279.21051 2997.709961 293.225983 6079.709961 295.20517 5809.25 295.241638 7632.080078 302.175629 2480.080078 309.221802 2446.110107 309.256287 4478.419922 318.205505 4357.459961 319.241638 64272.570312 337.252167 127835.15625 370.241089 2445.810059 394.273041 3536.620117 412.284302 317465.34375 430.294861 96771.453125 430.354858 3020.310059 448.305908 13432.0 466.31662 7355.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286600 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32(38)36-26-19-20-31(36)33(39)35-30(34(40)41)27-28-22-24-29(37)25-23-28/h22-25,30-31,37H,2-21,26-27H2,1H3,(H,35,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=JKGYIEBSDNKUEN-CONSDPRKSA-N PUBMED=AP_226.mzML:scan:2760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286600 SCANS=7797 56.95636 2215.23999 57.513851 1543.329956 59.162071 1578.880005 73.536667 1871.689941 80.01754 1879.719971 88.807617 1685.119995 112.087936 1856.050049 121.065071 21137.919922 122.014664 2476.110107 138.091614 7820.470215 145.101669 2117.5 148.054001 1903.579956 159.116821 3248.570068 164.070374 2586.320068 167.988785 1785.949951 209.132004 3008.050049 213.164536 3782.73999 220.13443 4029.27002 319.243164 3247.47998 337.254425 8424.450195 466.392914 2219.27002 474.336823 40816.378906 489.463989 2475.459961 492.347382 8245.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016286602 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartate_L-proline (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)31-25(29(35)36)24-28(34)32-23-20-21-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,35,36)(H,37,38)/p-1/t25-,26-/m0/s1 INCHIAUX=JZIMZOXDKFASLL-UIOOFZCWSA-M PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286602 SCANS=7798 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286604 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_226.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286604 SCANS=7799 50.573811 1085.02002 52.807079 1124.47998 55.018799 1678.060059 55.05513 13926.179688 55.912899 1200.949951 59.537849 1305.569946 63.09391 1429.949951 71.049744 1272.5 73.028976 3229.429932 74.006706 12146.469727 74.024338 9899.389648 76.022392 3009.600098 78.891724 1426.280029 81.070648 1689.150024 83.049767 8217.44043 84.272133 1401.650024 84.433884 1348.0 88.039886 3275.340088 92.017128 2496.310059 96.081192 4339.810059 100.076187 4726.680176 102.985619 3272.070068 102.997414 1448.040039 105.000793 2859.840088 108.081047 5307.75 112.076088 7392.52002 120.011726 29474.679688 120.081589 2102.070068 120.995712 30046.580078 122.02726 49292.511719 124.075981 4774.22998 128.070786 35836.878906 131.993927 4369.859863 136.972855 5285.600098 140.608292 1565.140015 145.018341 2023.400024 151.983566 36989.878906 152.070618 5588.759766 153.999161 17296.650391 156.047729 29259.089844 156.06543 12890.830078 158.063477 2911.620117 170.080978 13286.209961 174.058487 3596.139893 177.99939 12593.94043 195.025604 8796.540039 202.053177 306252.46875 204.068848 48345.730469 222.042831 2377.219971 240.053116 3971.360107 241.031189 44226.800781 250.252792 1363.619995 252.530411 1879.01001 274.39975 1534.099976 277.066803 7836.540039 302.357666 1712.849976 323.072632 14894.360352 END IONS BEGIN IONS TITLE=CCMSLIB00016286606 PEPMASS=323.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_226.mzML:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286606 SCANS=7800 51.419281 1018.849976 55.055161 13847.360352 73.028931 1495.01001 74.006462 1418.709961 82.065903 2362.77002 83.049828 71859.859375 92.554153 3009.350098 102.98494 3141.659912 108.081177 4003.98999 120.995644 27698.580078 122.027351 15862.0 152.070801 7297.490234 153.999557 3062.820068 156.047775 6498.419922 170.081329 6320.939941 177.998978 3491.159912 195.026306 4462.120117 202.053238 183327.421875 204.069199 18986.849609 238.098694 1672.109985 241.030472 2621.159912 277.067535 1780.569946 323.074585 4869.700195 323.394958 1544.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016286608 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/p-1/b10-9-/t24-,25-/m0/s1 INCHIAUX=YPVBQVOWVBRJEF-PLKMIOEASA-M PUBMED=AP_226.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286608 SCANS=7801 81.070541 2468.350098 84.081512 14356.299805 95.086304 2817.050049 105.07003 2517.310059 107.085564 2899.530029 119.085869 4220.370117 129.102158 8400.280273 130.086578 13641.450195 131.086044 3007.52002 133.101425 3691.070068 143.085907 2113.290039 145.101151 3532.100098 147.112366 12430.879883 157.10141 3598.52002 159.116608 5550.990234 169.101273 7525.209961 171.11644 8210.80957 173.13237 4572.970215 183.116608 3108.899902 185.132523 6938.459961 187.147888 3696.699951 195.116653 2393.879883 197.131805 3333.570068 199.148117 5981.359863 209.132629 2401.280029 211.148453 2657.810059 213.127609 6429.529785 213.163971 3023.840088 215.142807 2291.5 223.148682 2574.669922 227.180679 2266.97998 237.163086 2313.439941 241.159714 3884.050049 279.212036 5221.149902 281.193909 3176.709961 281.225403 24553.080078 305.226379 7735.959961 323.237061 23433.130859 341.248016 2763.300049 451.335968 2871.600098 469.342621 14467.799805 487.352936 21347.300781 505.362732 17622.689453 518.400085 2275.389893 519.628662 2492.050049 523.373535 82577.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016286610 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/p-1/b10-9-/t24-,25-/m0/s1 INCHIAUX=YPVBQVOWVBRJEF-PLKMIOEASA-M PUBMED=AP_226.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286610 SCANS=7802 52.164181 1580.439941 60.310669 1426.52002 63.614861 1672.849976 68.018997 1568.150024 72.456787 1731.630005 84.081444 24327.339844 92.547531 1914.079956 99.411171 1691.97998 105.069382 2120.199951 107.086227 2005.089966 119.084976 2105.669922 130.086411 12918.740234 133.101364 2472.649902 143.085785 2464.72998 145.100739 2117.379883 147.112686 13770.299805 157.101288 5357.759766 159.116669 3239.02002 169.100555 4078.050049 171.117081 5705.290039 173.132614 3205.030029 179.667664 1800.150024 183.116989 3578.830078 185.132706 4331.22998 187.148117 4316.049805 195.117325 4291.310059 197.132477 5254.97998 199.148163 4440.060059 211.148682 2831.570068 213.127182 7125.509766 213.164932 3524.120117 215.143494 2177.25 223.148422 3422.090088 235.1465 2250.97998 241.159348 2180.169922 279.210693 6467.299805 281.226257 25779.369141 305.226715 6852.470215 323.236237 22055.730469 406.310638 4007.560059 469.342743 30096.550781 487.352631 28129.849609 505.363586 22350.480469 523.373657 43911.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016286612 PEPMASS=523.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/p-1/b10-9-/t24-,25-/m0/s1 INCHIAUX=YPVBQVOWVBRJEF-PLKMIOEASA-M PUBMED=AP_226.mzML:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286612 SCANS=7803 54.774632 1739.349976 57.014229 1898.079956 70.065826 6037.75 77.432808 1784.51001 95.085953 2087.149902 97.311493 1793.5 105.069901 2934.780029 116.070908 35989.300781 119.085663 2434.889893 121.826424 1708.77002 123.488029 1832.400024 130.553284 1623.359985 145.100632 2894.439941 152.843079 1970.380005 171.116165 2570.850098 198.112717 7785.410156 201.164215 2030.939941 209.132614 3127.379883 213.163559 3191.919922 225.164215 2884.340088 227.144241 2824.600098 227.177979 2411.580078 238.143616 1842.48999 241.159454 1829.76001 293.124725 2057.159912 319.24118 6004.200195 337.252075 12160.790039 357.365234 2182.550049 452.315552 63157.480469 470.326202 19365.039062 488.337891 10051.669922 506.343719 7430.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016286614 PEPMASS=507.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-histidine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(33)31-24(19-23-20-29-21-30-23)27(34)32-25(28(35)36)18-22(2)3/h20-22,24-25H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t24-,25-/m0/s1 INCHIAUX=CTQSGVFIZVSETR-DQEYMECFSA-N PUBMED=AP_226.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286614 SCANS=7804 65.986458 1592.880005 66.243896 1873.030029 72.081543 26930.789062 75.200394 1878.099976 81.070389 5823.870117 83.086327 2482.100098 91.054901 2828.01001 93.070267 7810.160156 95.085831 8732.80957 97.076492 9017.429688 98.060669 2327.209961 101.1586 2028.699951 105.070213 11504.870117 107.085693 12063.269531 109.101532 4098.569824 111.768066 1926.699951 114.102913 68797.351562 115.087013 6894.22998 117.070053 2920.439941 119.08593 10592.570312 121.101387 8849.05957 123.080467 2293.820068 123.117172 3352.439941 131.085815 11374.540039 131.128891 6310.279785 133.101456 11490.110352 135.11673 6895.609863 140.08197 6114.259766 140.107666 3069.120117 141.850891 2181.139893 143.085648 12239.320312 145.101334 11689.030273 147.116699 10053.929688 149.133041 3236.25 155.085648 6163.839844 157.100525 13539.769531 159.116882 15794.040039 161.095657 4270.129883 161.132385 7971.450195 169.101318 14692.110352 171.116791 33494.941406 173.132217 20369.869141 175.148697 4819.870117 181.103348 2761.310059 182.110123 2490.139893 183.117218 7431.919922 185.132431 20863.679688 187.14827 17574.279297 189.128372 2416.560059 189.164383 2798.129883 195.117203 9077.620117 197.131989 18188.759766 199.147842 23760.849609 201.164413 2416.379883 209.132584 6979.100098 211.148773 11762.089844 213.127045 21887.890625 213.162613 18397.050781 215.143219 8056.899902 223.14801 8794.299805 225.163574 10102.330078 227.14325 6289.129883 227.178635 5365.390137 229.159058 7249.77002 235.148193 2672.139893 237.162903 2370.399902 239.17984 7663.649902 241.160385 5053.609863 243.175629 2891.149902 249.164795 5768.399902 251.17981 4264.939941 253.196213 3798.27002 263.180328 3044.840088 265.194366 3791.610107 267.175415 2698.399902 279.210785 29633.269531 281.226166 110647.328125 281.978851 2101.129883 295.241699 4708.709961 299.237885 2746.409912 305.2258 20433.720703 323.236572 47269.160156 393.32666 6599.620117 394.31073 19815.210938 411.33728 5731.919922 412.321625 3264.159912 419.307129 5044.180176 429.348206 3723.030029 436.332458 51472.121094 437.318115 3168.610107 454.344238 4954.870117 471.366699 4619.589844 489.378845 28722.939453 505.314423 2809.02002 507.390442 1240684.75 END IONS BEGIN IONS TITLE=CCMSLIB00016286616 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_226.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286616 SCANS=7805 51.024109 1999.73999 51.053108 1651.550049 59.92498 1719.959961 61.115471 1708.550049 65.039619 3418.949951 67.160316 1862.819946 67.915283 1998.52002 76.026756 1740.119995 77.039421 5225.040039 79.054932 14644.820312 91.054543 16908.310547 92.546341 3798.98999 93.070389 29274.380859 95.049591 11399.709961 100.53331 2247.449951 103.054642 170111.03125 105.045029 3986.350098 107.04953 59876.101562 110.071022 2438.659912 120.081032 3733486.5 121.065353 2698.110107 131.049179 114379.320312 142.070312 1745.22998 147.812881 2279.75 148.076385 2896.610107 149.059738 84824.359375 149.071655 4286.399902 166.086227 1752032.625 167.069717 3244.159912 196.271896 2119.909912 226.301193 1972.640015 299.923889 2057.060059 302.402985 2267.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016286618 PEPMASS=487.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)30-24-28(33)31-26(29(34)35)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26H,2-8,11-15,19,22-24H2,1H3,(H,30,32)(H,31,33)(H,34,35)/b10-9-/t26-/m0/s1 INCHIAUX=VLQBVXKJCBMHLJ-IMHHWWNFSA-N PUBMED=AP_226.mzML:scan:2994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286618 SCANS=7806 54.74894 1490.920044 55.37809 1823.150024 57.26738 1974.550049 65.458946 1431.689941 66.000763 1534.02002 67.01252 1445.130005 69.07058 1733.109985 79.054314 2206.719971 79.711639 1727.48999 81.070442 2269.030029 82.130257 1746.849976 92.546806 5250.120117 92.653961 1698.579956 93.070389 2364.899902 95.086143 3316.429932 105.033928 1767.310059 105.070877 1809.949951 107.085762 2951.830078 109.10144 2377.590088 113.097549 1760.390015 118.065224 11742.269531 119.085854 1844.390015 121.102013 2239.199951 130.065231 18079.560547 132.080872 23877.210938 142.064728 5371.069824 143.073227 2418.830078 144.080612 21888.580078 146.060028 91453.796875 159.091614 118722.90625 160.075119 3828.560059 170.060425 10612.959961 171.116333 2363.929932 185.474579 2266.179932 187.086334 5197.75 188.070572 276945.1875 205.097076 114976.5 215.581207 1956.23999 223.123474 2098.0 223.740204 1842.579956 238.860748 2026.26001 294.928864 1844.640015 356.629913 2273.199951 398.294891 3485.179932 423.336884 23269.779297 427.280365 4975.220215 441.348419 2064.189941 451.334991 3719.699951 469.342255 11858.0 487.30365 10060.599609 487.384918 3237.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016286620 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-leucine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(23-28(34)35)29(36)32-26(30(37)38)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=QXIPFTKKWSHYIH-MRMKNCAQSA-N PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286620 SCANS=7807 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286623 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)O INCHI=InChI=1S/C25H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)27-21(18-19-23(29)30)25(33)26-20-24(31)32/h9-10,21H,2-8,11-20H2,1H3,(H,26,33)(H,27,28)(H,29,30)(H,31,32)/p-1/b10-9-/t21-/m0/s1 INCHIAUX=LARCORPUIIPINJ-YUQDSPFASA-M PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286623 SCANS=7808 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286625 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m0/s1 INCHIAUX=AUAVPDRQCCQGBZ-UFZATIKXSA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286625 SCANS=7809 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286627 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-glutamate_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(31)29-23(20-21-26(32)33)27(34)30-22-17-18-24(30)28(35)36/h23-24H,2-22H2,1H3,(H,29,31)(H,32,33)(H,35,36)/p-1/t23-,24-/m0/s1 INCHIAUX=FNNAMJGDCQMVFL-ZEQRLZLVSA-M PUBMED=AP_226.mzML:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286627 SCANS=7810 72.081444 3680.77002 92.22419 1773.719971 92.547203 3886.790039 118.086441 8951.349609 119.085762 3008.709961 133.101074 4448.410156 143.285645 1605.560059 145.101532 2502.280029 147.11731 1919.920044 157.100082 2127.439941 171.116608 4032.370117 173.132492 4096.189941 185.133057 3624.629883 195.116486 3092.379883 197.131821 2971.689941 199.148361 2789.560059 213.12735 4479.790039 213.163452 5739.419922 215.053925 1890.319946 215.144608 2661.159912 279.211731 4754.279785 279.476868 1976.050049 281.226501 21957.550781 299.236115 2046.170044 305.22641 8029.080078 323.236755 25184.830078 368.600098 1983.150024 387.348816 2012.910034 399.238647 1851.209961 417.333405 1978.22998 440.31543 38588.460938 456.982269 1949.219971 458.325684 16561.730469 476.338348 9811.400391 494.348907 3882.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016286629 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286629 SCANS=7811 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286631 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)31-22-19-20-26(31)28(33)30-25(29(34)35)23-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,33)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=RBEWSPQDXPDFPR-MRMKNCAQSA-N PUBMED=AP_226.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286631 SCANS=7812 60.40543 1586.280029 62.339279 1637.540039 69.07058 3581.300049 71.489632 1561.189941 81.070633 1893.01001 84.081238 4548.100098 86.097107 66919.929688 86.102364 3571.570068 92.547371 2378.169922 95.086166 4511.709961 100.076424 2882.719971 101.689041 1721.48999 103.123413 12223.740234 105.070358 4913.259766 107.085876 4478.700195 112.076477 3772.959961 112.440964 1619.780029 119.085899 6498.069824 120.274094 2326.310059 121.101799 2160.25 121.90152 1884.829956 123.08078 2964.050049 124.835991 1694.26001 131.085983 5296.850098 133.101196 6126.700195 143.085159 2281.350098 145.101471 4638.890137 147.079651 1989.329956 147.117065 2790.050049 157.101273 7314.609863 159.11705 7708.169922 161.132446 2925.27002 168.138306 7755.560059 169.100708 2333.01001 171.116974 7110.549805 181.102295 1888.920044 183.116608 4386.839844 185.132568 4166.490234 185.165298 5577.950195 197.133621 2253.899902 199.14888 5339.990234 209.132538 8323.230469 211.147583 5481.410156 213.1633 9707.669922 223.147903 2344.110107 225.16362 3432.820068 227.143402 6538.850098 227.179367 5296.640137 237.163757 2070.209961 239.179962 2525.379883 241.194855 3736.790039 263.180298 2267.310059 276.648926 1822.920044 295.24353 2525.379883 319.242218 7258.509766 319.590973 2050.26001 337.251526 9627.679688 422.339783 5451.370117 439.368378 70819.84375 457.378387 33689.128906 475.38974 32364.220703 493.400085 216659.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016286633 PEPMASS=612.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tryptophan_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C35H53N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(39)37-30(34(42)38-31(35(43)44)25-33(40)41)24-27-26-36-29-22-20-19-21-28(27)29/h9-10,19-22,26,30-31,36H,2-8,11-18,23-25H2,1H3,(H,37,39)(H,38,42)(H,40,41)(H,43,44)/b10-9-/t30-,31-/m0/s1 INCHIAUX=BTHQWIMOGNTPCE-GVOYRSELSA-N PUBMED=AP_226.mzML:scan:2820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286633 SCANS=7813 71.423103 1891.890015 79.054878 2184.290039 81.070511 4575.47998 85.566757 2060.77002 92.554253 4158.410156 93.07019 6265.879883 95.086052 6331.359863 100.076286 5912.810059 105.070229 6154.25 107.085876 6608.310059 109.101807 4216.200195 117.070511 2812.97998 118.065063 6019.279785 119.085793 9345.169922 121.101646 4819.399902 123.080498 4174.910156 125.095863 2653.780029 130.064789 10982.570312 131.085846 7151.060059 132.0811 7586.419922 133.10144 7828.609863 135.116913 5184.009766 142.076874 2326.75 143.085434 6688.879883 144.08075 14329.780273 145.101288 9008.639648 146.060059 53264.179688 147.116776 4760.160156 155.086243 4144.779785 157.100174 14360.070312 157.814667 2227.98999 159.091629 46043.769531 159.117386 13439.629883 160.075455 2312.590088 169.101074 8218.009766 170.059982 5906.859863 171.116516 10387.299805 173.132568 4256.970215 177.127365 3143.090088 183.117004 6016.080078 185.131714 7798.72998 187.111984 3639.709961 187.1474 4545.330078 188.070587 187138.734375 189.127396 2842.27002 194.108109 2699.370117 195.116318 6114.859863 197.132629 4444.399902 199.148651 13158.419922 201.162689 3899.929932 205.097153 112566.40625 209.13237 38577.171875 211.147644 12070.150391 213.163406 14898.44043 223.148102 9703.379883 225.163452 10471.849609 227.142776 17469.210938 227.178589 10280.830078 229.158493 6638.100098 237.163406 7663.27002 239.17981 4215.52002 241.158478 5878.850098 241.195175 4598.740234 243.174255 4482.790039 249.164062 2864.459961 255.174347 5426.290039 263.178925 5315.759766 277.19342 3002.280029 281.188629 3023.51001 287.139709 6933.140137 293.22641 5024.910156 295.205658 14351.129883 295.242523 6111.75 309.257812 4727.25 317.128571 2676.189941 319.241852 47319.539062 337.252167 106448.046875 355.262085 5071.009766 495.335114 8575.820312 523.33313 3912.360107 541.342224 177396.890625 559.35321 27333.199219 577.360962 6827.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016286635 PEPMASS=497.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartate_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H48N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(30)28-22(20-24(31)32)26(33)29-25(21(2)3)27(34)35/h11-12,21-22,25H,4-10,13-20H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/p-1/b12-11-/t22-,25-/m0/s1 INCHIAUX=NHHPPVSUGNIZJI-IXSIHNKSSA-M PUBMED=AP_226.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286635 SCANS=7814 59.109241 1681.189941 71.741997 1525.089966 78.748238 1687.609985 90.055481 7075.790039 105.960098 1769.859985 107.086227 2240.02002 111.302353 1648.040039 119.08606 2242.780029 121.019386 1602.47998 125.45591 1666.22998 133.101181 2520.040039 133.39505 1973.819946 157.101059 1838.900024 171.11554 2832.459961 172.096649 3820.290039 183.118805 2158.929932 185.132568 2324.689941 199.148514 3061.75 201.163513 2537.429932 209.132401 7692.47998 211.148697 3453.949951 213.164124 1995.359985 227.142227 4648.75 319.24231 12457.349609 326.958435 1720.540039 327.177399 1961.890015 337.252411 20795.269531 426.299469 43797.761719 444.310608 12454.870117 447.935944 2141.060059 462.322021 3198.389893 480.330078 2103.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016286637 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_226.mzML:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286637 SCANS=7815 72.089432 1991.72998 86.096916 1568.599976 90.055458 8593.80957 91.058868 2051.620117 99.044441 5950.089844 116.070992 3466.76001 129.102402 7901.529785 130.105835 5209.77002 148.12944 1296.849976 156.138138 12650.990234 157.142029 21149.480469 200.127441 1517.880005 201.195389 7104.939941 202.199875 19297.990234 204.371933 1560.920044 209.128067 6396.149902 227.140015 3382.459961 273.157806 2649.97998 273.239136 3360.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016286639 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C34H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32(38)35-30(27-28-22-24-29(37)25-23-28)33(39)36-26-19-20-31(36)34(40)41/h22-25,30-31,37H,2-21,26-27H2,1H3,(H,35,38)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=OKCBLDSDHCAHTG-CONSDPRKSA-N PUBMED=AP_226.mzML:scan:2760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286639 SCANS=7816 56.95636 2215.23999 57.513851 1543.329956 59.162071 1578.880005 73.536667 1871.689941 80.01754 1879.719971 88.807617 1685.119995 112.087936 1856.050049 121.065071 21137.919922 122.014664 2476.110107 138.091614 7820.470215 145.101669 2117.5 148.054001 1903.579956 159.116821 3248.570068 164.070374 2586.320068 167.988785 1785.949951 209.132004 3008.050049 213.164536 3782.73999 220.13443 4029.27002 319.243164 3247.47998 337.254425 8424.450195 466.392914 2219.27002 474.336823 40816.378906 489.463989 2475.459961 492.347382 8245.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016286641 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_226.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286641 SCANS=7817 51.03186 8771.769531 56.199039 8356.429688 59.01025 8165.25 63.52684 8072.040039 65.593987 10097.55957 71.086342 550700.8125 73.029053 40598.320312 74.006767 61947.441406 74.024406 127274.6875 76.022247 18241.960938 81.865547 8448.469727 88.039757 32230.980469 92.017082 26597.210938 92.554817 12822.0 96.033249 13165.959961 97.065521 19699.349609 99.080963 190951.875 102.98497 49037.300781 104.489777 8748.5 105.000961 22345.150391 105.858719 8715.629883 116.107529 11354.360352 120.011688 337585.96875 120.995644 503030.53125 122.027321 555519.0 124.112282 152460.4375 131.993896 39033.5 136.97229 45611.640625 145.019333 9770.259766 148.390717 8383.259766 151.983505 765355.5625 153.999115 215106.265625 168.101974 144794.796875 172.07901 143174.6875 177.99913 125043.640625 186.112534 86457.921875 191.187027 9647.889648 195.025848 132920.625 205.995667 10813.410156 218.084518 3860427.25 220.100021 401304.15625 223.020096 19507.410156 224.004684 20901.150391 241.031021 1230145.0 293.099396 59578.351562 314.070404 10964.320312 321.041321 10238.330078 339.104095 144485.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016286643 PEPMASS=361.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_226.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286643 SCANS=7818 58.748859 1152.219971 64.780548 1334.349976 79.524147 1469.579956 84.081223 1395.52002 110.021957 1795.829956 110.071938 1663.849976 115.718712 1542.51001 129.138336 1535.219971 137.395264 1483.959961 141.993668 4481.149902 144.080826 4673.22998 145.084244 3597.629883 160.075989 6861.399902 175.981552 6519.160156 199.981186 1733.339966 203.29306 1646.069946 208.094162 25153.359375 229.766632 1651.630005 240.027405 2013.599976 240.066376 23334.509766 242.083328 2181.560059 263.013 21624.740234 272.04126 1948.160034 274.05368 4821.109863 316.064697 12606.910156 344.214325 7633.299805 361.085999 74771.632812 361.198425 5594.459961 361.241882 13251.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016286645 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,31)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=OMNYUZHMDZLMRL-AHWVRZQESA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286645 SCANS=7819 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286647 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)19-10-6-4-7-12(18)15(22)20-13(16(23)24)8-3-5-9-17/h12-13H,1,3-10,17-18H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=XXDQDFPYMJZCMZ-STQMWFEESA-N PUBMED=AP_226.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286647 SCANS=7820 53.24057 1313.589966 54.292782 1690.48999 56.014042 3744.820068 56.494339 1309.959961 58.066021 45749.128906 67.104637 1445.47998 70.065918 88282.007812 71.223557 2065.810059 84.044937 4663.839844 84.081367 36860.789062 86.097069 64473.539062 97.988533 1605.25 98.096817 24223.189453 114.055206 15805.450195 129.102341 1572394.0 141.102203 21864.640625 142.086304 452675.25 157.16745 1820.040039 169.097076 146571.125 170.081039 43409.621094 188.029953 1755.140015 199.086761 1918.790039 215.138962 243705.296875 227.140167 2140.320068 227.174591 3932.169922 238.590958 2760.76001 239.090179 2925.360107 239.593811 1820.26001 272.232178 2375.110107 298.175598 6937.140137 308.138214 2045.849976 343.155823 3817.449951 343.233765 50509.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016286650 PEPMASS=507.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-isoleucine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33)32-26(22(3)5-2)27(34)31-24(28(35)36)19-23-20-29-21-30-23/h20-22,24,26H,4-19H2,1-3H3,(H,29,30)(H,31,34)(H,32,33)(H,35,36)/t22-,24-,26-/m0/s1 INCHIAUX=YDUHCBLKMGHVAF-GVUKDKGQSA-N PUBMED=AP_226.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286650 SCANS=7821 65.986458 1592.880005 66.243896 1873.030029 72.081543 26930.789062 75.200394 1878.099976 81.070389 5823.870117 83.086327 2482.100098 91.054901 2828.01001 93.070267 7810.160156 95.085831 8732.80957 97.076492 9017.429688 98.060669 2327.209961 101.1586 2028.699951 105.070213 11504.870117 107.085693 12063.269531 109.101532 4098.569824 111.768066 1926.699951 114.102913 68797.351562 115.087013 6894.22998 117.070053 2920.439941 119.08593 10592.570312 121.101387 8849.05957 123.080467 2293.820068 123.117172 3352.439941 131.085815 11374.540039 131.128891 6310.279785 133.101456 11490.110352 135.11673 6895.609863 140.08197 6114.259766 140.107666 3069.120117 141.850891 2181.139893 143.085648 12239.320312 145.101334 11689.030273 147.116699 10053.929688 149.133041 3236.25 155.085648 6163.839844 157.100525 13539.769531 159.116882 15794.040039 161.095657 4270.129883 161.132385 7971.450195 169.101318 14692.110352 171.116791 33494.941406 173.132217 20369.869141 175.148697 4819.870117 181.103348 2761.310059 182.110123 2490.139893 183.117218 7431.919922 185.132431 20863.679688 187.14827 17574.279297 189.128372 2416.560059 189.164383 2798.129883 195.117203 9077.620117 197.131989 18188.759766 199.147842 23760.849609 201.164413 2416.379883 209.132584 6979.100098 211.148773 11762.089844 213.127045 21887.890625 213.162613 18397.050781 215.143219 8056.899902 223.14801 8794.299805 225.163574 10102.330078 227.14325 6289.129883 227.178635 5365.390137 229.159058 7249.77002 235.148193 2672.139893 237.162903 2370.399902 239.17984 7663.649902 241.160385 5053.609863 243.175629 2891.149902 249.164795 5768.399902 251.17981 4264.939941 253.196213 3798.27002 263.180328 3044.840088 265.194366 3791.610107 267.175415 2698.399902 279.210785 29633.269531 281.226166 110647.328125 281.978851 2101.129883 295.241699 4708.709961 299.237885 2746.409912 305.2258 20433.720703 323.236572 47269.160156 393.32666 6599.620117 394.31073 19815.210938 411.33728 5731.919922 412.321625 3264.159912 419.307129 5044.180176 429.348206 3723.030029 436.332458 51472.121094 437.318115 3168.610107 454.344238 4954.870117 471.366699 4619.589844 489.378845 28722.939453 505.314423 2809.02002 507.390442 1240684.75 END IONS BEGIN IONS TITLE=CCMSLIB00016286652 PEPMASS=497.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C27H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(30)29-23(21-25(31)32)26(33)28-22(2)27(34)35/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)(H,34,35)/p-1/b11-10-/t22-,23-/m0/s1 INCHIAUX=PQNYAHYGBPJWGB-NXDWNWMYSA-M PUBMED=AP_226.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286652 SCANS=7822 59.109241 1681.189941 71.741997 1525.089966 78.748238 1687.609985 90.055481 7075.790039 105.960098 1769.859985 107.086227 2240.02002 111.302353 1648.040039 119.08606 2242.780029 121.019386 1602.47998 125.45591 1666.22998 133.101181 2520.040039 133.39505 1973.819946 157.101059 1838.900024 171.11554 2832.459961 172.096649 3820.290039 183.118805 2158.929932 185.132568 2324.689941 199.148514 3061.75 201.163513 2537.429932 209.132401 7692.47998 211.148697 3453.949951 213.164124 1995.359985 227.142227 4648.75 319.24231 12457.349609 326.958435 1720.540039 327.177399 1961.890015 337.252411 20795.269531 426.299469 43797.761719 444.310608 12454.870117 447.935944 2141.060059 462.322021 3198.389893 480.330078 2103.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016286654 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_226.mzML:scan:2985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286654 SCANS=7823 55.05518 10714.629883 55.707031 1499.76001 57.068199 1622.22998 57.070782 22696.519531 67.055023 2464.51001 69.070587 6672.330078 70.065933 158108.0625 71.06295 2370.149902 71.069252 33662.769531 71.086159 2381.969971 73.478813 1461.829956 81.070572 4128.560059 82.074013 2104.060059 83.086197 13641.360352 84.089333 2529.469971 88.112663 3659.310059 91.721077 1535.800049 92.553093 2518.72998 95.086014 6214.390137 96.089203 1875.829956 97.101807 2874.449951 97.494408 1544.849976 98.105026 1905.77002 98.984573 11153.110352 101.096573 22484.419922 108.131706 1766.640015 109.101669 4670.509766 114.066513 1546.26001 116.070923 385180.59375 117.067757 5717.589844 117.074364 103364.742188 117.51165 1605.709961 121.101631 3712.469971 124.999763 4137.959961 135.116638 2357.22998 143.010406 9356.400391 144.080826 45367.730469 149.023712 2950.179932 161.107025 3229.620117 199.073044 56810.121094 214.216461 3296.540039 222.857208 1625.23999 299.160889 12607.400391 323.572998 2215.030029 328.346191 3107.159912 329.349487 4229.0 335.312775 10609.959961 363.312256 2473.679932 381.319061 189916.671875 389.036255 1928.079956 399.429779 70623.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016286656 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_226.mzML:scan:2985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286656 SCANS=7824 55.05518 10714.629883 55.707031 1499.76001 57.068199 1622.22998 57.070782 22696.519531 67.055023 2464.51001 69.070587 6672.330078 70.065933 158108.0625 71.06295 2370.149902 71.069252 33662.769531 71.086159 2381.969971 73.478813 1461.829956 81.070572 4128.560059 82.074013 2104.060059 83.086197 13641.360352 84.089333 2529.469971 88.112663 3659.310059 91.721077 1535.800049 92.553093 2518.72998 95.086014 6214.390137 96.089203 1875.829956 97.101807 2874.449951 97.494408 1544.849976 98.105026 1905.77002 98.984573 11153.110352 101.096573 22484.419922 108.131706 1766.640015 109.101669 4670.509766 114.066513 1546.26001 116.070923 385180.59375 117.067757 5717.589844 117.074364 103364.742188 117.51165 1605.709961 121.101631 3712.469971 124.999763 4137.959961 135.116638 2357.22998 143.010406 9356.400391 144.080826 45367.730469 149.023712 2950.179932 161.107025 3229.620117 199.073044 56810.121094 214.216461 3296.540039 222.857208 1625.23999 299.160889 12607.400391 323.572998 2215.030029 328.346191 3107.159912 329.349487 4229.0 335.312775 10609.959961 363.312256 2473.679932 381.319061 189916.671875 389.036255 1928.079956 399.429779 70623.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016286658 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_226.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286658 SCANS=7825 51.024109 1999.73999 51.053108 1651.550049 59.92498 1719.959961 61.115471 1708.550049 65.039619 3418.949951 67.160316 1862.819946 67.915283 1998.52002 76.026756 1740.119995 77.039421 5225.040039 79.054932 14644.820312 91.054543 16908.310547 92.546341 3798.98999 93.070389 29274.380859 95.049591 11399.709961 100.53331 2247.449951 103.054642 170111.03125 105.045029 3986.350098 107.04953 59876.101562 110.071022 2438.659912 120.081032 3733486.5 121.065353 2698.110107 131.049179 114379.320312 142.070312 1745.22998 147.812881 2279.75 148.076385 2896.610107 149.059738 84824.359375 149.071655 4286.399902 166.086227 1752032.625 167.069717 3244.159912 196.271896 2119.909912 226.301193 1972.640015 299.923889 2057.060059 302.402985 2267.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016286660 PEPMASS=507.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-leucine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C28H50N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(33)31-24(18-22(2)3)27(34)32-25(28(35)36)19-23-20-29-21-30-23/h20-22,24-25H,4-19H2,1-3H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t24-,25-/m0/s1 INCHIAUX=LVTGORNFBUGWSM-DQEYMECFSA-N PUBMED=AP_226.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286660 SCANS=7826 65.986458 1592.880005 66.243896 1873.030029 72.081543 26930.789062 75.200394 1878.099976 81.070389 5823.870117 83.086327 2482.100098 91.054901 2828.01001 93.070267 7810.160156 95.085831 8732.80957 97.076492 9017.429688 98.060669 2327.209961 101.1586 2028.699951 105.070213 11504.870117 107.085693 12063.269531 109.101532 4098.569824 111.768066 1926.699951 114.102913 68797.351562 115.087013 6894.22998 117.070053 2920.439941 119.08593 10592.570312 121.101387 8849.05957 123.080467 2293.820068 123.117172 3352.439941 131.085815 11374.540039 131.128891 6310.279785 133.101456 11490.110352 135.11673 6895.609863 140.08197 6114.259766 140.107666 3069.120117 141.850891 2181.139893 143.085648 12239.320312 145.101334 11689.030273 147.116699 10053.929688 149.133041 3236.25 155.085648 6163.839844 157.100525 13539.769531 159.116882 15794.040039 161.095657 4270.129883 161.132385 7971.450195 169.101318 14692.110352 171.116791 33494.941406 173.132217 20369.869141 175.148697 4819.870117 181.103348 2761.310059 182.110123 2490.139893 183.117218 7431.919922 185.132431 20863.679688 187.14827 17574.279297 189.128372 2416.560059 189.164383 2798.129883 195.117203 9077.620117 197.131989 18188.759766 199.147842 23760.849609 201.164413 2416.379883 209.132584 6979.100098 211.148773 11762.089844 213.127045 21887.890625 213.162613 18397.050781 215.143219 8056.899902 223.14801 8794.299805 225.163574 10102.330078 227.14325 6289.129883 227.178635 5365.390137 229.159058 7249.77002 235.148193 2672.139893 237.162903 2370.399902 239.17984 7663.649902 241.160385 5053.609863 243.175629 2891.149902 249.164795 5768.399902 251.17981 4264.939941 253.196213 3798.27002 263.180328 3044.840088 265.194366 3791.610107 267.175415 2698.399902 279.210785 29633.269531 281.226166 110647.328125 281.978851 2101.129883 295.241699 4708.709961 299.237885 2746.409912 305.2258 20433.720703 323.236572 47269.160156 393.32666 6599.620117 394.31073 19815.210938 411.33728 5731.919922 412.321625 3264.159912 419.307129 5044.180176 429.348206 3723.030029 436.332458 51472.121094 437.318115 3168.610107 454.344238 4954.870117 471.366699 4619.589844 489.378845 28722.939453 505.314423 2809.02002 507.390442 1240684.75 END IONS BEGIN IONS TITLE=CCMSLIB00016286662 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_226.mzML:scan:2985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286662 SCANS=7827 55.05518 10714.629883 55.707031 1499.76001 57.068199 1622.22998 57.070782 22696.519531 67.055023 2464.51001 69.070587 6672.330078 70.065933 158108.0625 71.06295 2370.149902 71.069252 33662.769531 71.086159 2381.969971 73.478813 1461.829956 81.070572 4128.560059 82.074013 2104.060059 83.086197 13641.360352 84.089333 2529.469971 88.112663 3659.310059 91.721077 1535.800049 92.553093 2518.72998 95.086014 6214.390137 96.089203 1875.829956 97.101807 2874.449951 97.494408 1544.849976 98.105026 1905.77002 98.984573 11153.110352 101.096573 22484.419922 108.131706 1766.640015 109.101669 4670.509766 114.066513 1546.26001 116.070923 385180.59375 117.067757 5717.589844 117.074364 103364.742188 117.51165 1605.709961 121.101631 3712.469971 124.999763 4137.959961 135.116638 2357.22998 143.010406 9356.400391 144.080826 45367.730469 149.023712 2950.179932 161.107025 3229.620117 199.073044 56810.121094 214.216461 3296.540039 222.857208 1625.23999 299.160889 12607.400391 323.572998 2215.030029 328.346191 3107.159912 329.349487 4229.0 335.312775 10609.959961 363.312256 2473.679932 381.319061 189916.671875 389.036255 1928.079956 399.429779 70623.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016286664 PEPMASS=343.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C16H30N4O4/c1-11(2)14(21)19-12(7-3-5-9-17)15(22)20-13(16(23)24)8-4-6-10-18/h12-13H,1,3-10,17-18H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-/m0/s1 INCHIAUX=HWZNNKVZSOUTMI-STQMWFEESA-N PUBMED=AP_226.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286664 SCANS=7828 53.24057 1313.589966 54.292782 1690.48999 56.014042 3744.820068 56.494339 1309.959961 58.066021 45749.128906 67.104637 1445.47998 70.065918 88282.007812 71.223557 2065.810059 84.044937 4663.839844 84.081367 36860.789062 86.097069 64473.539062 97.988533 1605.25 98.096817 24223.189453 114.055206 15805.450195 129.102341 1572394.0 141.102203 21864.640625 142.086304 452675.25 157.16745 1820.040039 169.097076 146571.125 170.081039 43409.621094 188.029953 1755.140015 199.086761 1918.790039 215.138962 243705.296875 227.140167 2140.320068 227.174591 3932.169922 238.590958 2760.76001 239.090179 2925.360107 239.593811 1820.26001 272.232178 2375.110107 298.175598 6937.140137 308.138214 2045.849976 343.155823 3817.449951 343.233765 50509.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016286666 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_226.mzML:scan:2874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286666 SCANS=7829 51.882851 1362.280029 55.0186 2336.899902 63.939339 1322.680054 67.679718 1316.209961 71.050003 1430.300049 76.039902 3308.280029 81.069862 1437.089966 88.368408 1803.339966 92.636963 1427.569946 95.06089 31969.300781 96.063942 9605.679688 98.060768 2167.27002 99.044518 5347.549805 103.04052 1567.550049 104.071098 3948.820068 112.087311 24608.990234 113.083817 1707.97998 113.090591 6550.799805 116.049393 2980.280029 116.070747 8902.919922 118.064987 3180.280029 134.060394 1904.609985 144.033798 2729.909912 144.044388 35241.929688 151.095718 1787.77002 162.054672 5942.209961 166.122696 3405.050049 188.034134 149418.34375 202.091751 1595.900024 215.081024 2894.030029 216.065338 105032.84375 234.075912 26655.640625 238.216354 5372.22998 265.209412 2286.580078 285.160645 2313.100098 296.228638 2308.530029 317.184723 2197.290039 331.29129 2170.27002 349.244415 33899.25 349.304871 38557.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016286668 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286668 SCANS=7830 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286670 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_226.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286670 SCANS=7831 55.72411 1707.219971 57.231339 1848.01001 58.066002 6401.839844 65.039352 2030.73999 72.081528 3062.149902 74.060822 2607.139893 74.431557 1482.47998 76.375031 1521.619995 77.039543 2690.040039 80.945763 2030.0 84.081429 7029.22998 85.076599 1886.130005 85.728554 1584.640015 86.097069 61959.78125 88.469009 1534.869995 91.054802 106417.882812 95.049698 49335.761719 95.059914 2167.669922 103.054604 6470.419922 107.049606 6546.259766 109.065224 6429.470215 111.09211 4361.390137 116.966637 11945.69043 118.065529 8495.219727 119.049423 232537.0625 121.065102 10317.080078 123.044273 344890.28125 131.953644 1606.089966 136.075745 1058755.375 137.059357 3472.469971 137.988739 3131.330078 139.982025 2421.550049 141.997604 4737.959961 144.065796 3363.040039 147.044067 160467.921875 153.997955 4163.399902 165.054657 813412.875 167.105469 3251.669922 168.112839 5333.120117 172.008255 163964.46875 173.987747 4120.859863 182.081192 616924.3125 182.165283 44214.078125 186.023773 4221.029785 186.995544 3594.0 200.003265 149625.859375 210.160004 202213.390625 223.018585 3489.149902 227.051605 3298.449951 237.122513 15602.75 255.045517 5585.5 255.134247 4243.319824 255.217728 77680.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016286672 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-25(22-24(2)3)28(34)29-23-27(32)33/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b12-11-/t25-/m0/s1 INCHIAUX=TXJPJQSUVJQPKD-MQCQLYSJSA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286672 SCANS=7832 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286675 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=ISQIMEBZHYMPHN-AHWVRZQESA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286675 SCANS=7833 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286677 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-leucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)30-24(20-21-27(33)34)28(35)31-25(29(36)37)22-23(2)3/h11-12,23-25H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/p-1/b12-11-/t24-,25-/m0/s1 INCHIAUX=KPBWFZWFUSBEFA-OIHVYVJTSA-M PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286677 SCANS=7834 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286679 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-leucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)30-24(20-21-27(33)34)28(35)31-25(29(36)37)22-23(2)3/h11-12,23-25H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/p-1/b12-11-/t24-,25-/m0/s1 INCHIAUX=KPBWFZWFUSBEFA-OIHVYVJTSA-M PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286679 SCANS=7835 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286681 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-methionine_L-aspartic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-24(21-22-38-2)28(35)31-25(29(36)37)23-27(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/b11-10-/t24-,25-/m0/s1 INCHIAUX=WXNZESFDMHZMLN-HEWLLZEPSA-N PUBMED=AP_226.mzML:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286681 SCANS=7836 51.839439 1553.959961 56.317692 1932.569946 61.974209 1595.119995 92.547409 4660.709961 93.07016 2232.23999 104.053192 11742.110352 104.059334 1978.880005 105.071022 2833.620117 119.085289 4245.75 131.085464 3372.649902 133.031952 8042.720215 133.101837 3670.929932 143.0858 2991.620117 145.100967 3639.929932 147.11705 2663.929932 149.46524 1985.040039 150.058426 30237.630859 157.101089 3560.169922 159.116867 4187.0 169.101135 3158.620117 171.117065 2519.879883 173.13208 2134.5 183.116959 2280.350098 185.132767 2636.389893 187.11174 3217.469971 199.14743 5956.910156 209.131866 11262.820312 211.148041 5528.850098 213.163422 5457.200195 225.162308 3623.870117 227.14296 6089.790039 227.179703 3849.0 232.099701 4771.939941 241.158493 2101.100098 253.195175 1974.920044 277.409576 1966.349976 293.22699 3484.929932 295.203796 2535.899902 295.241699 3535.219971 319.241089 15667.320312 337.251465 31864.410156 413.471649 2117.820068 486.304199 54546.960938 504.313049 13494.719727 522.32373 2648.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016286683 PEPMASS=559.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-proline_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H50N2O6/c1-2-3-4-11-15-26(35)16-12-9-7-5-6-8-10-13-18-30(37)34-23-14-17-29(34)31(38)33-28(32(39)40)24-25-19-21-27(36)22-20-25/h9,12,19-22,26,28-29,35-36H,2-8,10-11,13-18,23-24H2,1H3,(H,33,38)(H,39,40)/b12-9-/t26-,28+,29+/m1/s1 INCHIAUX=OOHFNSMQNOQZRG-DZWMXMDQSA-N PUBMED=AP_226.mzML:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286683 SCANS=7837 57.376301 1657.52002 69.631859 1988.699951 72.299782 2006.77002 80.757874 1840.969971 86.087471 1853.280029 93.070213 2260.540039 95.086014 2913.909912 105.070038 2735.070068 111.927544 2073.649902 119.085564 5247.890137 120.081001 29214.509766 121.101471 2538.350098 131.049805 1901.599976 131.57341 1967.209961 133.101196 3053.02002 133.744247 1850.26001 143.085434 3172.840088 145.100906 7274.700195 147.117203 4065.51001 148.17894 2133.26001 155.085327 2304.77002 157.101028 4669.350098 159.116852 8095.470215 161.13208 3190.330078 166.086044 35662.460938 167.416199 1977.119995 169.101135 9447.009766 171.116486 13239.009766 173.132401 5166.330078 178.816727 1778.719971 183.116806 2772.149902 185.132233 8431.879883 187.147995 3114.820068 189.416855 1982.26001 195.116425 4725.140137 197.13295 6102.25 199.148071 5396.549805 209.132599 3888.0 211.148911 4155.549805 213.126877 8506.410156 213.163681 11296.320312 215.143112 4302.459961 223.146637 2436.169922 225.163086 3642.77002 227.143311 2451.52002 229.160156 3894.26001 237.164886 2583.899902 239.179367 2802.01001 241.1586 4635.649902 263.178864 3292.560059 267.173981 2606.600098 279.211212 8841.549805 281.193237 2624.629883 281.226105 50390.289062 290.347107 2016.189941 295.242157 3879.810059 299.234589 2869.48999 305.22641 14238.009766 323.236755 70987.023438 341.247681 6613.970215 414.910553 2148.300049 434.434509 2179.0 469.417358 2476.159912 488.315277 60523.390625 506.327301 18122.660156 524.337891 13273.419922 542.346863 4061.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286685 PEPMASS=598.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C34H51N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(38)36-29(33(40)41)22-23-32(39)37-30(34(42)43)24-26-25-35-28-20-18-17-19-27(26)28/h9-10,17-20,25,29-30,35H,2-8,11-16,21-24H2,1H3,(H,36,38)(H,37,39)(H,40,41)(H,42,43)/p-1/b10-9-/t29-,30-/m0/s1 INCHIAUX=VNHIGYXDCUCTTA-PYTLONBYSA-M PUBMED=AP_226.mzML:scan:2615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286685 SCANS=7838 50.62114 1808.670044 51.075241 1758.670044 61.669659 2315.639893 65.127731 1792.040039 73.618057 1820.189941 93.070389 2394.320068 95.085983 2750.580078 100.159943 1744.109985 105.070572 2500.300049 107.086037 3090.22998 119.085983 2073.01001 124.859413 2312.439941 143.085938 2818.199951 145.101334 3971.709961 146.059784 9859.280273 147.117126 2896.860107 154.494415 1958.050049 157.101944 4707.450195 159.091629 8299.610352 161.131577 2797.659912 169.101059 6598.569824 171.116821 8382.709961 183.116989 2811.439941 185.132126 5687.790039 187.147034 2704.310059 188.070801 40641.578125 195.117355 4858.720215 197.132416 6461.390137 199.149292 4758.470215 201.162857 2465.050049 205.096985 24029.880859 209.131622 4954.560059 211.147812 4132.359863 213.126999 6922.899902 213.163773 6136.839844 215.143417 5203.759766 223.148102 4818.189941 225.163986 3497.050049 241.158646 4454.75 265.194977 5006.22998 267.173218 3560.850098 268.551788 2163.22998 279.210175 10037.889648 281.194183 3159.01001 281.226227 31765.449219 299.237152 2734.820068 305.226898 11265.070312 323.236694 51784.148438 340.259277 1977.959961 341.245789 5450.27002 351.770782 1947.72998 488.293182 2409.639893 527.327209 41329.539062 545.338745 19752.699219 563.347595 14932.799805 578.888611 2294.02002 581.356995 4027.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016286687 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(28(34)35)22-26(33)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/p-1/b12-11-/t24-,27-/m0/s1 INCHIAUX=YXXHARFLJLUSCR-BPLKABRVSA-M PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286687 SCANS=7839 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286689 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(28(34)35)22-26(33)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/p-1/b12-11-/t24-,27-/m0/s1 INCHIAUX=YXXHARFLJLUSCR-BPLKABRVSA-M PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286689 SCANS=7840 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286691 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=YPVBQVOWVBRJEF-PLKMIOEASA-N PUBMED=AP_226.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286691 SCANS=7841 81.070541 2468.350098 84.081512 14356.299805 95.086304 2817.050049 105.07003 2517.310059 107.085564 2899.530029 119.085869 4220.370117 129.102158 8400.280273 130.086578 13641.450195 131.086044 3007.52002 133.101425 3691.070068 143.085907 2113.290039 145.101151 3532.100098 147.112366 12430.879883 157.10141 3598.52002 159.116608 5550.990234 169.101273 7525.209961 171.11644 8210.80957 173.13237 4572.970215 183.116608 3108.899902 185.132523 6938.459961 187.147888 3696.699951 195.116653 2393.879883 197.131805 3333.570068 199.148117 5981.359863 209.132629 2401.280029 211.148453 2657.810059 213.127609 6429.529785 213.163971 3023.840088 215.142807 2291.5 223.148682 2574.669922 227.180679 2266.97998 237.163086 2313.439941 241.159714 3884.050049 279.212036 5221.149902 281.193909 3176.709961 281.225403 24553.080078 305.226379 7735.959961 323.237061 23433.130859 341.248016 2763.300049 451.335968 2871.600098 469.342621 14467.799805 487.352936 21347.300781 505.362732 17622.689453 518.400085 2275.389893 519.628662 2492.050049 523.373535 82577.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016286693 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=YPVBQVOWVBRJEF-PLKMIOEASA-N PUBMED=AP_226.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286693 SCANS=7842 52.164181 1580.439941 60.310669 1426.52002 63.614861 1672.849976 68.018997 1568.150024 72.456787 1731.630005 84.081444 24327.339844 92.547531 1914.079956 99.411171 1691.97998 105.069382 2120.199951 107.086227 2005.089966 119.084976 2105.669922 130.086411 12918.740234 133.101364 2472.649902 143.085785 2464.72998 145.100739 2117.379883 147.112686 13770.299805 157.101288 5357.759766 159.116669 3239.02002 169.100555 4078.050049 171.117081 5705.290039 173.132614 3205.030029 179.667664 1800.150024 183.116989 3578.830078 185.132706 4331.22998 187.148117 4316.049805 195.117325 4291.310059 197.132477 5254.97998 199.148163 4440.060059 211.148682 2831.570068 213.127182 7125.509766 213.164932 3524.120117 215.143494 2177.25 223.148422 3422.090088 235.1465 2250.97998 241.159348 2180.169922 279.210693 6467.299805 281.226257 25779.369141 305.226715 6852.470215 323.236237 22055.730469 406.310638 4007.560059 469.342743 30096.550781 487.352631 28129.849609 505.363586 22350.480469 523.373657 43911.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016286695 PEPMASS=523.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=YPVBQVOWVBRJEF-PLKMIOEASA-N PUBMED=AP_226.mzML:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286695 SCANS=7843 54.774632 1739.349976 57.014229 1898.079956 70.065826 6037.75 77.432808 1784.51001 95.085953 2087.149902 97.311493 1793.5 105.069901 2934.780029 116.070908 35989.300781 119.085663 2434.889893 121.826424 1708.77002 123.488029 1832.400024 130.553284 1623.359985 145.100632 2894.439941 152.843079 1970.380005 171.116165 2570.850098 198.112717 7785.410156 201.164215 2030.939941 209.132614 3127.379883 213.163559 3191.919922 225.164215 2884.340088 227.144241 2824.600098 227.177979 2411.580078 238.143616 1842.48999 241.159454 1829.76001 293.124725 2057.159912 319.24118 6004.200195 337.252075 12160.790039 357.365234 2182.550049 452.315552 63157.480469 470.326202 19365.039062 488.337891 10051.669922 506.343719 7430.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016286697 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_226.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286697 SCANS=7844 51.102631 1048.589966 54.598438 1267.380005 55.05505 2118.97998 55.158588 1061.280029 56.96587 1269.130005 58.06604 2505.179932 63.780769 1178.880005 68.445648 1323.050049 72.081551 28092.869141 74.024193 2806.73999 75.668716 1302.77002 76.469917 1369.27002 79.630562 1115.319946 84.045113 1437.030029 84.081573 8075.620117 89.060249 1457.699951 93.843353 1231.599976 100.076103 2168.659912 101.060181 5671.129883 101.824898 1497.390015 102.055367 19675.070312 112.11245 43976.269531 116.070793 1464.290039 118.086563 54420.28125 129.138748 38922.5 130.017487 2825.439941 130.086319 23464.039062 140.034058 1868.27002 146.165573 1599.76001 155.118073 1677.790039 158.044418 5075.040039 180.036072 1793.180054 201.159653 44857.410156 206.016022 5478.819824 224.026276 18735.949219 234.010361 1964.439941 246.593918 1602.780029 252.021576 2051.280029 275.244537 27712.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016286699 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)34-26-21-23-28(34)30(36)33-27(31(37)38)22-19-20-25-32/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,36)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=NQWPEAPTYSVJNH-XODFVHPTSA-N PUBMED=AP_226.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286699 SCANS=7845 51.781841 1695.170044 58.065979 3762.330078 61.166389 1818.300049 61.467812 1639.48999 63.04792 1831.829956 65.440941 1797.390015 70.444794 1672.579956 72.081589 62319.601562 74.604042 1955.640015 77.890503 1725.920044 81.070396 2217.969971 84.045143 3869.610107 84.081512 3360.189941 92.547867 4042.310059 93.070396 3015.629883 95.086166 3204.22998 99.067749 2281.73999 105.070267 4493.209961 107.085854 4462.930176 107.148369 2159.27002 109.101639 2674.290039 112.076057 48988.78125 112.112297 10948.519531 114.091499 12807.450195 119.085823 4620.060059 121.101578 3949.290039 129.138489 3734.189941 131.085541 2185.449951 133.101562 4238.870117 135.116669 3560.570068 140.106827 5961.950195 143.086243 2156.889893 145.101562 4869.709961 147.116547 5407.370117 157.100677 2748.139893 157.133316 2297.469971 159.117111 8150.069824 161.132919 3774.600098 168.138016 2748.360107 169.101562 3746.149902 171.117432 3266.050049 173.13179 3110.850098 185.132782 9054.629883 187.148453 6135.160156 199.147781 5648.810059 201.164291 2451.060059 209.132919 8237.009766 211.14827 9330.650391 213.163742 6862.169922 225.16391 3212.070068 227.179733 5242.75 237.165024 2281.820068 239.179993 3366.550049 263.178284 2295.080078 277.194153 2634.97998 293.226257 9192.459961 295.242065 7670.700195 311.237061 8299.169922 319.241882 13024.980469 335.603302 2812.689941 337.253723 10874.879883 371.632172 2108.51001 394.259949 3614.840088 394.310638 62975.300781 394.359985 4169.529785 411.336487 9332.639648 412.321136 48751.691406 429.348267 10704.69043 430.331726 44831.289062 447.358612 11326.120117 448.341858 35751.5 465.368927 25807.130859 483.392151 12203.209961 501.405304 30177.720703 518.432922 7178.060059 519.415588 121585.828125 523.272766 2238.449951 536.442078 464648.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016286701 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_226.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286701 SCANS=7846 54.488701 1564.619995 65.039627 2995.459961 84.08139 8500.929688 86.097092 7943.560059 91.054779 90184.476562 93.070503 2153.050049 95.049652 38837.199219 103.054642 6069.75 107.049423 6959.919922 109.06498 5388.47998 112.982536 1999.579956 118.065132 4208.810059 119.049393 209375.875 121.065109 8966.0 123.044243 327563.125 130.086288 3499.959961 136.075729 1017023.5625 137.059662 5662.100098 147.044006 156726.828125 147.112381 3236.689941 149.193253 1945.400024 158.026138 3081.969971 160.075821 3227.060059 165.054626 894783.75 172.075485 5902.069824 182.081192 900848.25 188.036636 2430.350098 188.08844 1838.329956 189.103912 2516.97998 200.070923 3962.540039 204.031006 4564.870117 217.09697 2422.110107 232.025833 2175.530029 247.045517 4319.279785 271.110504 2656.290039 289.12146 3948.830078 299.104065 4198.910156 317.115692 21491.769531 346.175751 6040.430176 363.202301 7768.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016286704 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-aspartic acid (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)32-23-20-21-26(32)29(36)31-25(30(37)38)24-28(34)35/h25-26H,2-24H2,1H3,(H,31,36)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=SDXUHMGAULCVLT-UIOOFZCWSA-N PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286704 SCANS=7847 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286706 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_226.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286706 SCANS=7848 51.03186 8771.769531 56.199039 8356.429688 59.01025 8165.25 63.52684 8072.040039 65.593987 10097.55957 71.086342 550700.8125 73.029053 40598.320312 74.006767 61947.441406 74.024406 127274.6875 76.022247 18241.960938 81.865547 8448.469727 88.039757 32230.980469 92.017082 26597.210938 92.554817 12822.0 96.033249 13165.959961 97.065521 19699.349609 99.080963 190951.875 102.98497 49037.300781 104.489777 8748.5 105.000961 22345.150391 105.858719 8715.629883 116.107529 11354.360352 120.011688 337585.96875 120.995644 503030.53125 122.027321 555519.0 124.112282 152460.4375 131.993896 39033.5 136.97229 45611.640625 145.019333 9770.259766 148.390717 8383.259766 151.983505 765355.5625 153.999115 215106.265625 168.101974 144794.796875 172.07901 143174.6875 177.99913 125043.640625 186.112534 86457.921875 191.187027 9647.889648 195.025848 132920.625 205.995667 10813.410156 218.084518 3860427.25 220.100021 401304.15625 223.020096 19507.410156 224.004684 20901.150391 241.031021 1230145.0 293.099396 59578.351562 314.070404 10964.320312 321.041321 10238.330078 339.104095 144485.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016286708 PEPMASS=361.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_226.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286708 SCANS=7849 58.748859 1152.219971 64.780548 1334.349976 79.524147 1469.579956 84.081223 1395.52002 110.021957 1795.829956 110.071938 1663.849976 115.718712 1542.51001 129.138336 1535.219971 137.395264 1483.959961 141.993668 4481.149902 144.080826 4673.22998 145.084244 3597.629883 160.075989 6861.399902 175.981552 6519.160156 199.981186 1733.339966 203.29306 1646.069946 208.094162 25153.359375 229.766632 1651.630005 240.027405 2013.599976 240.066376 23334.509766 242.083328 2181.560059 263.013 21624.740234 272.04126 1948.160034 274.05368 4821.109863 316.064697 12606.910156 344.214325 7633.299805 361.085999 74771.632812 361.198425 5594.459961 361.241882 13251.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016286710 PEPMASS=469.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)NCC(=O)O)C(=O)[O-] INCHI=InChI=1S/C25H44N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)27-21(25(32)33)18-19-22(28)26-20-24(30)31/h9-10,21H,2-8,11-20H2,1H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)/p-1/b10-9-/t21-/m0/s1 INCHIAUX=DSTKHIBXAYGCRN-YUQDSPFASA-M PUBMED=AP_226.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286710 SCANS=7850 51.16571 1295.959961 51.414791 1253.48999 60.148232 1699.189941 60.986729 1567.579956 76.040123 2914.879883 79.92263 1557.430054 81.070381 3309.139893 81.894478 1442.199951 86.109337 1608.890015 92.54789 2386.889893 93.070267 3666.310059 95.086113 2681.899902 105.070068 3803.209961 107.085747 4895.359863 119.086212 2873.26001 121.101181 3286.310059 129.580139 1828.819946 131.085571 2808.050049 133.101318 3807.540039 138.795441 1671.410034 143.08551 4404.899902 145.101257 3943.659912 147.11702 5705.859863 155.084549 1681.550049 157.100586 4867.950195 159.117065 5075.669922 161.131409 1938.98999 169.101074 6226.75 171.116516 10513.110352 173.132812 6001.990234 183.116714 2218.620117 185.132385 7235.419922 187.147919 4612.549805 195.116425 2899.429932 197.13205 3326.820068 199.148361 6416.120117 209.131668 1879.959961 211.149368 3472.459961 213.127884 8655.450195 213.162781 8874.730469 215.141449 2063.860107 225.164673 2198.780029 229.158157 2413.179932 235.147644 2263.52002 237.094284 1800.069946 239.179092 2490.959961 241.159897 3028.51001 255.174988 2087.25 279.211487 10588.990234 281.19458 2250.419922 281.226257 42666.421875 295.270569 1960.790039 305.22641 14649.540039 323.236755 49108.160156 341.245758 3546.870117 380.258575 2035.969971 398.268951 67466.9375 416.173584 1805.329956 416.280396 22794.740234 434.289215 8565.780273 452.298309 6385.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016286712 PEPMASS=537.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-glutamate (known isomers: 2; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C30H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)32-24-19-20-26(32)29(36)31-25(30(37)38)22-23-28(34)35/h9-10,25-26H,2-8,11-24H2,1H3,(H,31,36)(H,34,35)(H,37,38)/p-2/b10-9-/t25-,26-/m0/s1 INCHIAUX=VOARZMPWMSCBDP-WMCXYWROSA-L PUBMED=AP_226.mzML:scan:2205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286712 SCANS=7851 65.469421 1538.26001 66.922531 1506.380005 67.730377 1833.319946 76.884193 1665.069946 88.040237 1822.939941 105.070374 2028.130005 109.142113 2078.959961 119.086708 1972.380005 121.101959 2198.860107 129.102249 5339.350098 145.101242 2131.25 147.116379 2316.340088 147.697525 1877.099976 157.100403 1944.050049 159.116547 2534.800049 161.128677 8042.069824 171.116394 4573.970215 173.132645 4809.02002 173.699509 2301.379883 185.13356 3680.879883 186.747238 2040.790039 195.116608 3061.199951 197.132233 2405.550049 199.148071 2843.389893 211.148697 2086.75 213.127335 4814.089844 253.966293 2261.659912 279.147156 11523.25 279.211304 4011.780029 281.162109 13216.709961 281.197205 2897.169922 281.226044 20177.650391 305.224976 3956.629883 307.340759 2872.419922 323.237091 18859.009766 451.331512 20703.269531 469.342834 4382.839844 483.35968 14107.610352 501.370514 9468.599609 519.375732 5103.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016286714 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(16-14(20)10(2)18)13(19)17-12(15(21)22)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t9-,12-/m0/s1 INCHIAUX=LDTIEVRZKOJJSJ-CABZTGNLSA-N PUBMED=AP_226.mzML:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286714 SCANS=7852 76.164124 1310.130005 84.324921 1286.48999 86.949127 1563.199951 115.05426 1520.560059 119.771004 1545.119995 129.070282 1504.119995 130.065323 11188.820312 132.045532 1348.540039 141.976181 1360.23999 144.080597 7004.120117 145.357834 1383.459961 147.357742 1573.51001 148.887527 1458.829956 154.065216 2099.540039 156.08075 2922.050049 158.059967 40826.519531 158.096634 2774.570068 162.054886 1827.949951 170.059845 15026.30957 172.075623 33604.359375 174.054886 34191.03125 186.090805 9372.570312 198.055176 5452.569824 200.070572 41096.910156 200.107208 3840.860107 216.065475 1323.319946 228.101715 4308.220215 230.08139 2670.429932 244.060516 3831.870117 262.071381 2625.360107 272.091248 31659.080078 290.100952 8260.860352 307.235077 4916.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016286716 PEPMASS=500.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-alanine_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C26H49N3O6/c1-3-4-5-12-15-21(30)16-13-10-8-6-7-9-11-14-17-23(31)28-20(2)25(33)29-24(32)19-18-22(27)26(34)35/h20-22,30H,3-19,27H2,1-2H3,(H,28,31)(H,34,35)(H,29,32,33)/t20-,21?,22-/m0/s1 INCHIAUX=SVOQOEGRNNADGU-NHNZYLEHSA-N PUBMED=AP_226.mzML:scan:2916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286716 SCANS=7853 51.924141 1494.77002 54.721371 1379.140015 57.0709 2657.590088 68.736847 1665.969971 73.098633 1945.51001 75.489113 1703.170044 88.405113 1795.98999 92.547073 3677.350098 92.950546 1609.209961 117.070099 2328.530029 143.073288 3533.389893 144.080826 280146.125 144.138138 13201.530273 161.107391 29614.820312 183.35788 2233.100098 214.21637 54057.050781 214.236206 3265.98999 215.220139 21926.460938 270.185394 13391.709961 283.642609 1983.640015 287.211945 50827.0 287.241669 3784.850098 400.259369 2794.689941 475.650879 2142.27002 500.37085 194090.25 509.248077 1881.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016286718 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_226.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286718 SCANS=7854 50.097462 1739.109985 50.209068 1530.780029 51.53471 1572.01001 61.955299 1591.140015 63.575371 1415.859985 72.045151 18339.080078 74.770523 1879.599976 77.855522 2007.420044 79.054741 2415.719971 81.070511 3634.040039 91.054832 2486.780029 93.070396 3440.689941 95.085983 3357.850098 105.070602 10169.30957 107.085823 6753.060059 108.851151 2356.0 109.101387 4927.149902 114.091766 1984.699951 119.08593 9458.450195 121.101227 5124.140137 123.116814 2668.800049 127.874702 1815.73999 128.107178 73782.40625 128.811478 1903.829956 131.08551 7244.609863 133.101166 8180.97998 135.116684 3210.840088 142.122131 2744.969971 143.085327 5965.890137 144.65686 1772.329956 145.101059 13812.700195 147.11705 10662.990234 154.122421 6794.97998 156.137909 3814.780029 157.101257 12046.040039 159.11676 15928.639648 161.132767 5849.0 163.112152 2236.77002 168.138779 9969.469727 170.153534 2674.199951 171.117264 8673.480469 173.132523 6025.700195 180.138474 2912.51001 181.102036 1944.550049 182.154266 9006.280273 183.117035 5436.350098 185.095444 2430.409912 185.132675 12235.719727 187.147598 5160.339844 193.180115 1847.290039 194.153687 4169.970215 196.170273 2409.120117 199.148254 16632.890625 201.163666 5208.160156 209.132065 12401.660156 211.148483 5266.240234 213.163498 22228.410156 215.179688 2227.080078 223.148056 2601.070068 225.163971 3151.030029 227.143356 10700.120117 227.178909 18957.400391 229.158264 2621.129883 230.40155 1781.040039 234.184982 2311.439941 239.180099 2071.76001 241.195236 9701.759766 243.173492 2786.580078 272.201294 5720.259766 274.217438 4073.939941 288.231293 3500.169922 295.209534 2264.850098 295.241241 10634.679688 296.587219 1853.680054 309.259918 1975.640015 319.242371 13772.860352 328.263702 2620.780029 337.252197 29959.679688 373.773743 2124.580078 382.310242 260204.578125 397.445892 2143.870117 400.32074 87383.382812 418.331207 40809.449219 436.342255 74095.226562 481.255951 5621.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016286720 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-glutamate_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(31)29-23(27(33)34)20-21-26(32)30-22-17-18-24(30)28(35)36/h23-24H,2-22H2,1H3,(H,29,31)(H,33,34)(H,35,36)/p-1/t23-,24-/m0/s1 INCHIAUX=ICGHTXZQGPOPBS-ZEQRLZLVSA-M PUBMED=AP_226.mzML:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286720 SCANS=7855 72.081444 3680.77002 92.22419 1773.719971 92.547203 3886.790039 118.086441 8951.349609 119.085762 3008.709961 133.101074 4448.410156 143.285645 1605.560059 145.101532 2502.280029 147.11731 1919.920044 157.100082 2127.439941 171.116608 4032.370117 173.132492 4096.189941 185.133057 3624.629883 195.116486 3092.379883 197.131821 2971.689941 199.148361 2789.560059 213.12735 4479.790039 213.163452 5739.419922 215.053925 1890.319946 215.144608 2661.159912 279.211731 4754.279785 279.476868 1976.050049 281.226501 21957.550781 299.236115 2046.170044 305.22641 8029.080078 323.236755 25184.830078 368.600098 1983.150024 387.348816 2012.910034 399.238647 1851.209961 417.333405 1978.22998 440.31543 38588.460938 456.982269 1949.219971 458.325684 16561.730469 476.338348 9811.400391 494.348907 3882.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016286722 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-25(23-27(33)34)28(35)31-24(29(36)37)21-22-38-2/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/b11-10-/t24-,25-/m0/s1 INCHIAUX=VOOZGBUBSHSSJI-HEWLLZEPSA-N PUBMED=AP_226.mzML:scan:2644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286722 SCANS=7856 51.839439 1553.959961 56.317692 1932.569946 61.974209 1595.119995 92.547409 4660.709961 93.07016 2232.23999 104.053192 11742.110352 104.059334 1978.880005 105.071022 2833.620117 119.085289 4245.75 131.085464 3372.649902 133.031952 8042.720215 133.101837 3670.929932 143.0858 2991.620117 145.100967 3639.929932 147.11705 2663.929932 149.46524 1985.040039 150.058426 30237.630859 157.101089 3560.169922 159.116867 4187.0 169.101135 3158.620117 171.117065 2519.879883 173.13208 2134.5 183.116959 2280.350098 185.132767 2636.389893 187.11174 3217.469971 199.14743 5956.910156 209.131866 11262.820312 211.148041 5528.850098 213.163422 5457.200195 225.162308 3623.870117 227.14296 6089.790039 227.179703 3849.0 232.099701 4771.939941 241.158493 2101.100098 253.195175 1974.920044 277.409576 1966.349976 293.22699 3484.929932 295.203796 2535.899902 295.241699 3535.219971 319.241089 15667.320312 337.251465 31864.410156 413.471649 2117.820068 486.304199 54546.960938 504.313049 13494.719727 522.32373 2648.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016286725 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_glycine (known isomers: 10; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)NCC(=O)O)C(=O)[O-] INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)28-22(26(33)34)20-24(30)27-21-25(31)32/h9-10,22H,2-8,11-21H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34)/p-1/b10-9-/t22-/m0/s1 INCHIAUX=XNSDGGAMFBRYIL-DYYZXQNHSA-M PUBMED=AP_226.mzML:scan:1956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286725 SCANS=7857 51.493832 1606.430054 54.541691 1430.290039 55.055061 1865.040039 59.033279 1552.97998 67.055191 2367.709961 76.039978 24768.75 81.070374 6156.25 85.065369 4255.799805 91.054543 4030.699951 93.070282 5556.22998 95.086014 9588.379883 101.014664 1947.459961 105.070221 14787.370117 107.085892 12679.55957 109.101387 8819.280273 119.085907 15449.280273 121.101257 5934.75 123.080513 5219.060059 123.11734 4169.370117 129.070023 2100.01001 131.085526 10391.75 133.101181 14726.419922 135.116745 2521.810059 143.085144 9565.030273 145.10144 16121.0 147.116943 13690.049805 149.0961 4074.879883 149.13295 2675.530029 152.107758 2172.199951 155.08522 4411.600098 157.101105 19443.029297 158.081238 28926.210938 159.116791 21550.269531 160.658401 2302.5 161.132568 8458.519531 161.526077 1991.27002 169.101074 11342.219727 171.116379 15282.450195 173.132309 8292.900391 175.111832 4638.700195 175.147964 6626.589844 181.101822 3828.429932 183.11673 15656.0 185.096405 3250.600098 185.132507 16012.330078 187.111588 4365.640137 187.148209 6689.910156 189.127106 4426.97998 189.162994 2201.469971 197.132919 8837.599609 198.112762 4851.549805 199.148087 22803.990234 201.127258 2512.419922 201.163803 8580.980469 209.132278 57179.960938 211.148102 15625.530273 212.128403 2639.830078 213.163651 27075.189453 215.180191 3970.199951 223.147598 11349.230469 224.128967 3264.090088 225.164032 14245.80957 227.143356 34462.398438 227.178207 14904.410156 229.158752 7506.549805 237.16362 6107.759766 239.178894 5355.259766 241.159012 5286.549805 241.194305 7791.140137 243.173782 5849.370117 249.164337 3326.189941 251.178253 2166.350098 252.159851 2192.48999 253.19455 3269.040039 255.174957 5108.040039 255.210678 2817.110107 263.178772 4389.97998 265.194244 2405.439941 277.194183 5072.399902 279.21051 2997.709961 293.225983 6079.709961 295.20517 5809.25 295.241638 7632.080078 302.175629 2480.080078 309.221802 2446.110107 309.256287 4478.419922 318.205505 4357.459961 319.241638 64272.570312 337.252167 127835.15625 370.241089 2445.810059 394.273041 3536.620117 412.284302 317465.34375 430.294861 96771.453125 430.354858 3020.310059 448.305908 13432.0 466.31662 7355.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286727 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-leucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)30-24(28(34)35)20-21-27(33)31-25(29(36)37)22-23(2)3/h11-12,23-25H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/p-1/b12-11-/t24-,25-/m0/s1 INCHIAUX=BXPZPSWARDZLDB-OIHVYVJTSA-M PUBMED=AP_226.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286727 SCANS=7858 50.881889 2004.280029 54.16317 1342.969971 54.509739 1366.25 57.76326 1510.650024 58.976009 1729.73999 61.30368 1555.089966 67.433998 1638.670044 68.360847 1645.420044 84.601067 1571.780029 86.097038 6239.709961 86.798477 1880.48999 95.751099 1731.97998 96.326492 1591.969971 105.070587 2007.550049 107.086067 3368.350098 121.028198 1550.930054 121.101822 1729.22998 132.101578 8201.870117 133.101395 2107.199951 143.085938 2887.0 145.101242 2357.080078 147.437164 1825.77002 157.101517 2884.439941 159.116776 4198.5 169.10083 3177.169922 171.116592 3458.310059 173.132675 1978.25 175.082733 2017.410034 177.133713 2097.409912 183.117325 2230.189941 187.148117 1952.23999 197.132141 2358.800049 199.147537 4536.109863 211.148148 2485.939941 213.127518 4071.719971 213.163483 4155.850098 223.148941 2333.429932 241.158508 2579.340088 270.752777 1765.550049 272.711426 1850.040039 279.210358 4759.080078 281.226349 24913.589844 299.236328 2242.030029 305.226685 5523.5 323.236786 30159.619141 341.247253 2795.5 454.331238 38906.800781 472.341278 14463.030273 490.351807 7651.560059 508.359894 2459.01001 525.303406 3535.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016286729 PEPMASS=525.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-leucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(32)30-24(28(34)35)20-21-27(33)31-25(29(36)37)22-23(2)3/h11-12,23-25H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/p-1/b12-11-/t24-,25-/m0/s1 INCHIAUX=BXPZPSWARDZLDB-OIHVYVJTSA-M PUBMED=AP_226.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286729 SCANS=7859 72.081688 10770.259766 73.158333 2082.899902 81.070473 1888.380005 107.085732 3614.199951 109.101372 2442.320068 118.086533 24760.189453 119.085991 2577.610107 131.086365 2119.590088 133.101379 2470.850098 143.085556 3231.98999 145.100479 4275.899902 147.117264 2748.73999 157.101547 3269.110107 159.117325 4491.069824 163.858444 1854.709961 171.117691 2758.969971 173.131317 2143.709961 185.131653 3818.360107 187.1465 2611.629883 189.204285 1794.130005 197.133835 2340.929932 199.148026 4075.909912 200.128189 6210.430176 203.026382 1904.369995 209.132675 12378.25 211.149155 2691.830078 213.163513 7213.009766 221.298294 1993.48999 227.142822 7253.810059 227.178085 5033.859863 277.195251 2266.320068 295.206207 2110.550049 295.241302 2338.300049 319.242218 18807.599609 332.386597 1872.920044 337.25238 31430.109375 351.006927 2100.070068 454.330994 69037.921875 472.341888 19231.210938 490.349579 5472.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016286731 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-isoleucine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=DWPKBDNBNDPSPW-ZXFPNEFBSA-N PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286731 SCANS=7860 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286733 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O5/c1-9(2)14(21)17-12(15(22)16-8-13(19)20)7-10-3-5-11(18)6-4-10/h3-6,12,18H,1,7-8H2,2H3,(H,16,22)(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=JQKRUHZUTTYDBN-LBPRGKRZSA-N PUBMED=AP_226.mzML:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286733 SCANS=7861 76.164124 1310.130005 84.324921 1286.48999 86.949127 1563.199951 115.05426 1520.560059 119.771004 1545.119995 129.070282 1504.119995 130.065323 11188.820312 132.045532 1348.540039 141.976181 1360.23999 144.080597 7004.120117 145.357834 1383.459961 147.357742 1573.51001 148.887527 1458.829956 154.065216 2099.540039 156.08075 2922.050049 158.059967 40826.519531 158.096634 2774.570068 162.054886 1827.949951 170.059845 15026.30957 172.075623 33604.359375 174.054886 34191.03125 186.090805 9372.570312 198.055176 5452.569824 200.070572 41096.910156 200.107208 3840.860107 216.065475 1323.319946 228.101715 4308.220215 230.08139 2670.429932 244.060516 3831.870117 262.071381 2625.360107 272.091248 31659.080078 290.100952 8260.860352 307.235077 4916.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016286735 PEPMASS=500.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-glutamine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H49N3O6/c1-3-4-5-12-15-21(30)16-13-10-8-6-7-9-11-14-17-24(32)29-22(18-19-23(27)31)25(33)28-20(2)26(34)35/h20-22,30H,3-19H2,1-2H3,(H2,27,31)(H,28,33)(H,29,32)(H,34,35)/t20-,21?,22-/m0/s1 INCHIAUX=LAKJOKFQNODPJO-NHNZYLEHSA-N PUBMED=AP_226.mzML:scan:2916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286735 SCANS=7862 51.924141 1494.77002 54.721371 1379.140015 57.0709 2657.590088 68.736847 1665.969971 73.098633 1945.51001 75.489113 1703.170044 88.405113 1795.98999 92.547073 3677.350098 92.950546 1609.209961 117.070099 2328.530029 143.073288 3533.389893 144.080826 280146.125 144.138138 13201.530273 161.107391 29614.820312 183.35788 2233.100098 214.21637 54057.050781 214.236206 3265.98999 215.220139 21926.460938 270.185394 13391.709961 283.642609 1983.640015 287.211945 50827.0 287.241669 3784.850098 400.259369 2794.689941 475.650879 2142.27002 500.37085 194090.25 509.248077 1881.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016286737 PEPMASS=500.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-alanine_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C26H49N3O6/c1-3-4-5-12-15-21(30)16-13-10-8-6-7-9-11-14-17-24(32)28-20(2)25(33)29-22(26(34)35)18-19-23(27)31/h20-22,30H,3-19H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t20-,21?,22-/m0/s1 INCHIAUX=MLVBFZPJZORFLE-NHNZYLEHSA-N PUBMED=AP_226.mzML:scan:2916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286737 SCANS=7863 51.924141 1494.77002 54.721371 1379.140015 57.0709 2657.590088 68.736847 1665.969971 73.098633 1945.51001 75.489113 1703.170044 88.405113 1795.98999 92.547073 3677.350098 92.950546 1609.209961 117.070099 2328.530029 143.073288 3533.389893 144.080826 280146.125 144.138138 13201.530273 161.107391 29614.820312 183.35788 2233.100098 214.21637 54057.050781 214.236206 3265.98999 215.220139 21926.460938 270.185394 13391.709961 283.642609 1983.640015 287.211945 50827.0 287.241669 3784.850098 400.259369 2794.689941 475.650879 2142.27002 500.37085 194090.25 509.248077 1881.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016286739 PEPMASS=533.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-cysteine_L-glutamate (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C26H48N2O7S/c1-2-3-4-11-14-20(29)15-12-9-7-5-6-8-10-13-16-23(30)27-22(19-36)25(33)28-21(26(34)35)17-18-24(31)32/h20-22,29,36H,2-19H2,1H3,(H,27,30)(H,28,33)(H,31,32)(H,34,35)/p-2/t20?,21-,22-/m0/s1 INCHIAUX=YTMSZYYYNYFQCK-QIFDKBNDSA-L PUBMED=AP_226.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286739 SCANS=7864 55.24371 1400.969971 59.55645 1362.459961 65.084328 1461.380005 86.412567 1557.829956 92.553047 2634.060059 101.309952 1902.939941 105.069862 2968.860107 107.085953 4577.700195 109.102158 2012.98999 119.085968 2577.76001 126.022293 22000.839844 130.052597 1774.98999 131.085449 2086.409912 133.100906 2343.870117 145.100525 2226.570068 147.116989 2576.429932 157.100784 5175.970215 159.116776 6282.379883 161.134048 1907.300049 171.116364 3783.77002 183.11647 4601.080078 185.097702 2038.560059 185.132614 4305.790039 199.148178 5951.109863 208.062637 4806.319824 209.131882 9164.820312 213.163773 6132.180176 225.163666 2913.75 227.143204 10583.030273 227.17894 3655.570068 241.158295 2142.219971 241.194061 3221.72998 308.255402 2009.439941 319.242035 10549.080078 337.252106 26206.630859 447.792542 2128.370117 462.266876 59700.140625 472.225006 1859.27002 480.276978 9591.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016286741 PEPMASS=393.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-histidine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C20H32N4O4/c1-3-4-5-6-7-8-9-10-11-18(25)24-17(12-16-13-21-14-22-16)19(26)23-15(2)20(27)28/h3,13-15,17H,1,4-12H2,2H3,(H,21,22)(H,23,26)(H,24,25)(H,27,28)/t15-,17-/m0/s1 INCHIAUX=MUWNJQOXPNAEAY-RDJZCZTQSA-N PUBMED=AP_226.mzML:scan:890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286741 SCANS=7865 50.68935 1805.670044 56.01405 1796.26001 58.06599 21204.550781 71.440987 1738.900024 83.778221 1740.890015 84.045067 3088.909912 84.081306 16147.150391 84.693336 2004.959961 86.060562 4359.740234 86.097099 43729.558594 91.054909 5425.990234 93.070374 4002.52002 101.61293 1618.689941 103.054688 13407.459961 103.123367 15747.099609 105.070221 12308.629883 107.402878 1877.119995 113.070923 3562.919922 113.107689 5971.069824 119.07325 20522.539062 120.081017 422069.5625 129.102356 541884.5 130.049713 3810.810059 130.629623 1953.930054 131.049164 4052.159912 131.085739 28059.970703 132.080322 2934.350098 144.081467 2186.120117 146.060013 65014.820312 148.112045 174145.203125 158.081207 4855.830078 164.070541 28621.669922 174.160126 21094.669922 175.086105 5178.390137 186.098724 4642.399902 188.106384 2470.52002 192.101822 817444.4375 203.116455 2579.280029 205.131638 2369.209961 219.111465 4345.02002 220.096832 24818.480469 231.112625 11555.009766 265.154541 70627.226562 276.169983 6138.97998 277.15451 422659.71875 303.132202 3652.459961 322.21225 708452.25 348.18988 14044.349609 393.249756 38487.480469 406.465332 2169.320068 END IONS BEGIN IONS TITLE=CCMSLIB00016286743 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-valine (known isomers: 21; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)31-25(29(35)36)22-23-27(34)32-28(24(2)3)30(37)38/h11-12,24-25,28H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-1/b12-11-/t25-,28-/m0/s1 INCHIAUX=JOZLFYGDYSVCNS-WNNSPIATSA-M PUBMED=AP_226.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286743 SCANS=7866 55.055069 2851.350098 55.56493 1950.51001 56.363201 1884.400024 58.130219 1796.300049 67.054932 6008.450195 69.070633 6012.899902 79.054993 5656.529785 81.070747 12712.030273 82.151657 2091.080078 83.08622 5552.180176 85.065224 5991.97998 86.097038 148499.078125 87.142326 2016.140015 89.881592 1993.780029 91.054787 7487.629883 93.070351 14047.110352 95.086029 17771.140625 103.498383 1917.540039 105.070297 30160.109375 107.085838 24424.429688 109.10128 15529.230469 111.080704 3103.709961 111.109573 2249.030029 119.085854 24877.470703 121.101463 16887.679688 123.080513 8769.240234 123.117142 4439.049805 125.096321 6448.419922 129.069489 3183.469971 131.085587 23091.759766 132.101959 261567.53125 133.101318 24321.089844 135.116898 10781.959961 137.09549 3407.600098 143.08548 23565.730469 145.101196 31106.080078 147.116577 22278.890625 149.096191 6074.600098 149.132202 3332.159912 155.085052 12468.370117 157.100983 34531.699219 159.116638 37017.898438 161.132416 15744.540039 163.11171 3571.75 167.084854 2821.129883 168.13826 14676.530273 169.100784 22213.929688 170.118393 4179.779785 171.116577 31454.089844 173.132309 13688.360352 175.112167 6427.97998 175.14798 6984.160156 177.127304 4374.120117 181.100906 9322.040039 183.116867 29978.25 185.09642 3891.290039 185.132233 28310.699219 187.112091 7127.779785 187.147583 12080.549805 189.127197 4361.970215 189.163818 5897.399902 193.100693 2928.47998 194.108627 5306.109863 195.117188 9646.209961 196.125 6615.620117 197.13269 17307.179688 199.148178 40152.121094 201.163467 13077.549805 203.143753 4500.790039 209.132385 103915.96875 210.14032 3498.389893 211.147964 30514.439453 213.129227 3098.669922 213.163513 57354.988281 214.143494 52294.238281 215.143356 4837.22998 215.17984 9236.44043 221.13353 3649.139893 223.148224 25411.150391 225.163605 28171.240234 227.142914 63463.789062 227.178833 34775.910156 229.158981 14910.480469 231.174744 5683.259766 235.149063 5324.0 237.163605 18483.470703 239.179489 14167.0 241.158371 16404.210938 241.194092 16073.019531 243.173523 12358.900391 245.191055 2421.030029 249.16362 7724.149902 251.179794 7278.52002 253.194977 9062.820312 254.175797 6650.22998 255.173828 15733.69043 255.211502 3247.649902 261.871185 2677.929932 263.179199 7803.939941 265.195068 3942.72998 267.212128 2672.0 269.190216 3708.909912 277.195038 6146.689941 279.209686 3516.780029 281.189117 6165.709961 281.223999 3454.310059 282.207153 2958.969971 283.203369 2498.27002 293.225342 19339.900391 295.205566 21997.849609 295.241913 20998.769531 306.208862 2593.050049 309.223511 5076.899902 309.257599 13069.530273 319.241699 134111.65625 337.252167 282658.375 355.262878 9255.179688 358.237 4103.109863 360.252411 2875.76001 374.269379 4210.939941 422.340363 16553.480469 427.334167 2551.399902 450.337158 7674.169922 468.346954 589925.1875 486.3573 137274.0 504.368195 29428.960938 522.379333 8347.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286746 PEPMASS=559.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-tyrosine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O6/c1-2-3-4-11-15-26(35)16-12-9-7-5-6-8-10-13-18-30(37)33-28(24-25-19-21-27(36)22-20-25)31(38)34-23-14-17-29(34)32(39)40/h9,12,19-22,26,28-29,35-36H,2-8,10-11,13-18,23-24H2,1H3,(H,33,37)(H,39,40)/b12-9-/t26-,28+,29+/m1/s1 INCHIAUX=IOIMMBBLRVDQQK-DZWMXMDQSA-N PUBMED=AP_226.mzML:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286746 SCANS=7867 57.376301 1657.52002 69.631859 1988.699951 72.299782 2006.77002 80.757874 1840.969971 86.087471 1853.280029 93.070213 2260.540039 95.086014 2913.909912 105.070038 2735.070068 111.927544 2073.649902 119.085564 5247.890137 120.081001 29214.509766 121.101471 2538.350098 131.049805 1901.599976 131.57341 1967.209961 133.101196 3053.02002 133.744247 1850.26001 143.085434 3172.840088 145.100906 7274.700195 147.117203 4065.51001 148.17894 2133.26001 155.085327 2304.77002 157.101028 4669.350098 159.116852 8095.470215 161.13208 3190.330078 166.086044 35662.460938 167.416199 1977.119995 169.101135 9447.009766 171.116486 13239.009766 173.132401 5166.330078 178.816727 1778.719971 183.116806 2772.149902 185.132233 8431.879883 187.147995 3114.820068 189.416855 1982.26001 195.116425 4725.140137 197.13295 6102.25 199.148071 5396.549805 209.132599 3888.0 211.148911 4155.549805 213.126877 8506.410156 213.163681 11296.320312 215.143112 4302.459961 223.146637 2436.169922 225.163086 3642.77002 227.143311 2451.52002 229.160156 3894.26001 237.164886 2583.899902 239.179367 2802.01001 241.1586 4635.649902 263.178864 3292.560059 267.173981 2606.600098 279.211212 8841.549805 281.193237 2624.629883 281.226105 50390.289062 290.347107 2016.189941 295.242157 3879.810059 299.234589 2869.48999 305.22641 14238.009766 323.236755 70987.023438 341.247681 6613.970215 414.910553 2148.300049 434.434509 2179.0 469.417358 2476.159912 488.315277 60523.390625 506.327301 18122.660156 524.337891 13273.419922 542.346863 4061.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286748 PEPMASS=559.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(35)33-27(23-24-30(36)37)31(38)34-28(32(39)40)25-26-20-17-16-18-21-26/h9-10,16-18,20-21,27-28H,2-8,11-15,19,22-25H2,1H3,(H,33,35)(H,34,38)(H,36,37)(H,39,40)/p-1/b10-9-/t27-,28-/m0/s1 INCHIAUX=GEELSCVVSOHMNN-XODFVHPTSA-M PUBMED=AP_226.mzML:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286748 SCANS=7868 57.376301 1657.52002 69.631859 1988.699951 72.299782 2006.77002 80.757874 1840.969971 86.087471 1853.280029 93.070213 2260.540039 95.086014 2913.909912 105.070038 2735.070068 111.927544 2073.649902 119.085564 5247.890137 120.081001 29214.509766 121.101471 2538.350098 131.049805 1901.599976 131.57341 1967.209961 133.101196 3053.02002 133.744247 1850.26001 143.085434 3172.840088 145.100906 7274.700195 147.117203 4065.51001 148.17894 2133.26001 155.085327 2304.77002 157.101028 4669.350098 159.116852 8095.470215 161.13208 3190.330078 166.086044 35662.460938 167.416199 1977.119995 169.101135 9447.009766 171.116486 13239.009766 173.132401 5166.330078 178.816727 1778.719971 183.116806 2772.149902 185.132233 8431.879883 187.147995 3114.820068 189.416855 1982.26001 195.116425 4725.140137 197.13295 6102.25 199.148071 5396.549805 209.132599 3888.0 211.148911 4155.549805 213.126877 8506.410156 213.163681 11296.320312 215.143112 4302.459961 223.146637 2436.169922 225.163086 3642.77002 227.143311 2451.52002 229.160156 3894.26001 237.164886 2583.899902 239.179367 2802.01001 241.1586 4635.649902 263.178864 3292.560059 267.173981 2606.600098 279.211212 8841.549805 281.193237 2624.629883 281.226105 50390.289062 290.347107 2016.189941 295.242157 3879.810059 299.234589 2869.48999 305.22641 14238.009766 323.236755 70987.023438 341.247681 6613.970215 414.910553 2148.300049 434.434509 2179.0 469.417358 2476.159912 488.315277 60523.390625 506.327301 18122.660156 524.337891 13273.419922 542.346863 4061.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016286750 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286750 SCANS=7869 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286752 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286752 SCANS=7870 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286754 PEPMASS=521.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-leucine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h11-12,26-28H,4-10,13-25H2,1-3H3,(H,32,35)(H,36,37)/b12-11-/t27-,28-/m0/s1 INCHIAUX=WHSCJJVLOQINMP-IUSZUPKHSA-N PUBMED=AP_217.mzML:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286754 SCANS=7871 53.50877 1572.459961 71.086411 18684.660156 78.851379 1894.400024 81.070518 3989.080078 83.086067 2658.689941 85.065224 4044.090088 86.097099 23716.429688 88.112747 146372.40625 89.059883 1930.209961 92.54657 4867.959961 93.070457 8623.070312 95.085953 10108.030273 105.070236 8299.929688 107.0858 6892.180176 109.101677 4030.810059 119.085762 12309.120117 121.101578 9012.25 126.127853 7970.25 129.069565 2328.76001 131.085709 9091.0 133.101151 7800.209961 135.116852 3958.419922 137.095963 2107.179932 142.123077 6550.640137 143.085541 17685.730469 145.101151 19416.279297 146.441452 2368.209961 147.080978 2866.939941 147.11702 7924.330078 155.086197 9739.839844 156.138428 4779.890137 157.101257 27469.25 157.272705 1971.75 159.116943 9588.959961 161.097046 3400.090088 161.132187 3035.639893 163.111496 2861.27002 167.085953 2223.699951 168.092072 2350.370117 169.101135 18905.519531 170.153992 73734.382812 171.116745 14542.120117 173.13269 4941.459961 175.111588 8928.5 177.127914 2319.949951 181.101318 4976.680176 183.116821 25604.509766 184.170044 2996.5 185.09642 10995.160156 185.132507 22213.419922 187.111984 3934.320068 187.147095 2480.080078 189.127487 2402.219971 191.143173 2357.280029 193.102142 2751.129883 194.108749 2398.209961 195.117126 5817.22998 196.125626 4350.109863 197.13266 18480.240234 199.148315 24556.509766 201.350128 2073.439941 207.116272 3359.860107 209.132507 28696.810547 210.140366 2272.939941 210.185822 3465.72998 211.147903 14706.330078 213.16394 5504.350098 215.14299 3705.899902 216.996857 2089.02002 221.133453 4822.370117 223.14769 14141.959961 225.12796 7972.490234 225.163681 28240.599609 225.917221 2122.040039 227.142929 49251.328125 229.158997 5117.149902 233.131287 2735.580078 235.148148 24283.900391 236.199951 2386.889893 237.164413 9088.910156 239.143921 2953.969971 239.180206 7778.709961 241.158112 6277.589844 243.137604 3319.22998 249.164337 6524.330078 251.179688 5711.439941 253.158676 20076.599609 255.174332 4481.990234 261.164673 5321.819824 262.216431 3147.300049 263.180878 4131.0 265.196289 3437.060059 267.17453 6134.680176 275.179535 7378.5 275.906769 2397.120117 279.175018 6321.450195 291.211487 7341.72998 293.189545 8516.219727 293.226624 15428.610352 302.24707 4869.919922 307.243439 5170.290039 311.237213 4166.72998 314.247894 18963.580078 317.22641 47132.109375 328.264008 4209.439941 335.236816 115290.726562 340.263153 24688.660156 353.247131 31269.189453 354.277924 3938.909912 366.276093 3185.179932 414.591309 2425.129883 422.341797 175304.1875 440.352448 233127.09375 458.362793 364819.25 476.373444 59540.199219 521.357971 2371.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016286756 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-aspartate_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)O INCHI=InChI=1S/C11H16N2O6/c1-3-6(2)10(18)13-7(4-8(14)15)11(19)12-5-9(16)17/h3,7H,4-5H2,1-2H3,(H,12,19)(H,13,18)(H,14,15)(H,16,17)/p-1/b6-3+/t7-/m0/s1 INCHIAUX=CNLAQXYAVCKITD-ZAXDUSRUSA-M PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286756 SCANS=7872 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286758 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_217.mzML:scan:3553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286758 SCANS=7873 69.070763 3676.040039 72.045097 9272.5 73.733978 1877.449951 74.097267 17042.179688 81.070518 3692.939941 84.120033 2008.0 85.335747 2037.75 91.553543 2199.399902 95.086288 3137.350098 100.076233 31558.460938 109.10157 3008.080078 123.117287 2934.5 128.106918 2236.840088 142.122925 9513.69043 151.264816 2135.350098 156.138947 5784.149902 170.154465 4916.689941 212.201141 3907.699951 226.215851 3676.01001 242.247284 3023.070068 255.934662 2473.379883 280.181854 2233.040039 336.325958 192956.34375 350.341583 6279.669922 351.393005 2544.689941 410.535126 2330.01001 435.737122 2834.530029 501.053131 2480.350098 681.371948 2527.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016286761 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-aspartic acid_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-3-6(2)10(17)13-7(11(18)19)4-8(14)12-5-9(15)16/h3,7H,4-5H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/b6-3+/t7-/m0/s1 INCHIAUX=WKEWTNWFGQFEAF-ZAXDUSRUSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286761 SCANS=7874 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286763 PEPMASS=339.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_217.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286763 SCANS=7875 66.774841 1438.530029 70.131447 1645.040039 70.889267 1290.949951 71.086342 14690.360352 73.420937 1650.569946 74.024353 2131.51001 92.546623 3078.590088 95.060829 2002.319946 97.534019 1484.310059 99.080917 5043.620117 111.028923 1516.420044 120.011559 8493.969727 120.995773 14239.950195 122.027229 15451.599609 124.112373 4817.600098 136.086548 1637.849976 151.983353 24992.880859 153.999008 8807.570312 168.1017 4674.5 172.078735 3885.149902 177.99855 3907.340088 183.066727 1693.280029 185.077423 1587.290039 186.112717 3680.409912 195.026276 6712.319824 209.083435 9398.400391 210.072998 2647.120117 211.086716 2471.669922 211.532684 1664.410034 212.08963 4984.359863 218.084503 134613.796875 220.100143 13713.650391 222.075485 2790.300049 223.098358 20273.050781 224.084991 3278.149902 224.10582 40449.640625 225.09021 2653.040039 226.091644 14319.120117 236.090149 5746.660156 237.100266 9375.950195 238.106537 16333.44043 240.085693 3176.179932 241.007172 2992.659912 241.031097 40884.960938 248.089798 3652.689941 251.101105 3539.320068 253.116577 2481.659912 254.09938 3920.959961 255.094574 1630.130005 264.109955 3003.189941 265.092041 4459.359863 265.117157 6655.120117 266.101074 8755.209961 271.268524 1700.819946 275.101166 2055.27002 281.112061 2234.330078 282.119507 6219.77002 283.126923 7041.879883 293.110718 7811.649902 293.14093 3333.110107 295.126831 2676.590088 303.096497 3334.379883 310.118469 2108.060059 311.085144 6778.009766 311.121399 13371.129883 311.151306 3221.580078 321.106018 17635.539062 339.116638 564821.125 339.17749 81273.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016286765 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286765 SCANS=7876 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286767 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-glutamate (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-6(2)10(17)12-5-8(14)13-7(11(18)19)3-4-9(15)16/h7H,1,3-5H2,2H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-2/t7-/m0/s1 INCHIAUX=BPDMPKRZIZHQMG-ZETCQYMHSA-L PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286767 SCANS=7877 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286769 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286769 SCANS=7878 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286771 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286771 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286771 SCANS=7879 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286773 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_217.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286773 SCANS=7880 54.28299 1190.689941 64.006493 1189.209961 69.070618 7278.569824 84.044991 3230.139893 86.097076 213497.0 98.267838 1298.189941 109.833359 1596.98999 112.039261 2357.540039 132.102036 215602.53125 140.034286 6754.97998 152.101715 1593.47998 158.044617 14698.980469 212.807556 1564.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016286775 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-aspartic acid_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H16N2O6/c1-2-3-4-8(14)13-7(5-9(15)16)11(19)12-6-10(17)18/h3-4,7H,2,5-6H2,1H3,(H,12,19)(H,13,14)(H,15,16)(H,17,18)/b4-3+/t7-/m0/s1 INCHIAUX=CCRMKZRLKVIENL-SDLBARTOSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286775 SCANS=7881 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286777 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-alanine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,32)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=SVFFWULOSFRSLI-HEWLLZEPSA-N PUBMED=AP_217.mzML:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286777 SCANS=7882 51.2309 1444.650024 72.045158 5721.109863 95.086067 1778.359985 119.085327 1946.050049 121.101471 2430.409912 128.107285 16794.650391 133.101059 2962.830078 143.085602 2491.070068 145.101151 3878.629883 157.10231 4179.680176 163.111389 1922.790039 165.417496 1904.560059 166.49205 1740.189941 169.101364 4568.72998 175.111908 1995.589966 183.116669 5225.359863 185.096222 2171.26001 185.13298 5283.439941 197.133575 4229.819824 199.1483 5890.620117 209.132828 4104.689941 211.148117 4375.899902 225.163986 4704.919922 227.143127 8816.969727 235.148651 5131.779785 241.160156 2335.25 272.201172 5581.290039 272.887146 1817.939941 279.357544 1844.469971 298.214844 3109.030029 307.242126 2203.669922 317.226868 7956.549805 335.236206 16408.490234 353.245514 4660.419922 380.295441 31528.429688 398.305267 37743.761719 416.315857 105718.171875 434.326477 43751.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016286780 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286780 SCANS=7883 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286782 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286782 SCANS=7884 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286784 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286784 SCANS=7885 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286786 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286786 SCANS=7886 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286788 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-aspartic acid_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-2-3-4-8(14)13-7(11(18)19)5-9(15)12-6-10(16)17/h2,7H,1,3-6H2,(H,12,15)(H,13,14)(H,16,17)(H,18,19)/t7-/m0/s1 INCHIAUX=RLLHNARPYLTWIL-ZETCQYMHSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286788 SCANS=7887 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286790 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=ZLFGPDUQVVLHRX-WCABBAIRSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286790 SCANS=7888 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016286792 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_217.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286792 SCANS=7889 51.023949 1678.339966 51.521591 1332.869995 66.658234 1749.280029 73.096733 1723.829956 75.700394 1891.630005 75.80014 1825.219971 76.377182 1732.099976 77.039436 2912.189941 78.074387 1765.170044 79.054977 7902.169922 82.613823 1460.949951 82.818024 1543.719971 84.393448 1760.23999 90.844521 2162.449951 91.054802 9653.269531 91.511726 1729.140015 93.070549 13128.790039 95.049789 6891.109863 103.054703 88754.296875 107.049507 24198.919922 108.320847 1761.780029 109.418053 1784.890015 111.582047 1684.180054 120.081078 1896906.875 121.065407 2224.469971 131.049194 54457.480469 148.075867 2607.790039 149.059799 46977.71875 166.086304 1132190.375 176.847092 1835.219971 199.81752 1768.910034 233.338486 1994.939941 291.462067 1819.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016286794 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_217.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286794 SCANS=7890 52.803909 1090.01001 54.03204 1103.959961 70.605927 1349.630005 106.851219 1488.0 124.305817 1485.410034 126.921494 1583.640015 131.562317 1726.969971 188.068268 56499.210938 274.035217 1487.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016286797 PEPMASS=679.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C40H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-38(45)42-36(28-31-24-26-33(44)27-25-31)39(46)43-37(40(47)48)29-32-30-41-35-22-20-19-21-34(32)35/h19-22,24-27,30,36-37,41,44H,2-18,23,28-29H2,1H3,(H,42,45)(H,43,46)(H,47,48)/t36-,37-/m0/s1 INCHIAUX=WYMUAOZKBCSFCP-BCRBLDSWSA-N PUBMED=AP_217.mzML:scan:3047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286797 SCANS=7891 50.39904 1816.23999 66.096519 1927.75 71.086288 5058.899902 86.096832 8423.490234 88.112793 44380.019531 93.070267 3706.52002 94.476196 2221.5 95.08596 2491.75 103.513283 1977.76001 105.070236 5693.75 107.085732 2512.449951 109.001778 2444.560059 111.521896 2096.449951 119.085716 5620.680176 121.10144 2662.459961 131.085281 2258.560059 132.102005 3581.97998 133.101242 4094.370117 143.085938 2834.02002 144.080811 116821.960938 145.084259 8412.709961 145.101059 8830.610352 155.085892 2601.02002 157.101501 9058.490234 159.117401 6792.919922 160.106415 2225.949951 161.107544 13796.509766 169.101089 5844.569824 170.153885 19431.630859 171.116623 4793.72998 175.111755 2585.899902 181.100662 3068.949951 183.117279 9932.370117 185.096848 4498.930176 185.132523 6337.709961 197.132568 7201.899902 199.148087 11798.370117 205.101151 3321.169922 209.132492 15615.410156 211.149155 6106.930176 223.149185 4972.080078 225.126968 3746.379883 225.164688 7044.97998 227.142532 17111.330078 235.148163 8275.959961 241.159271 2963.070068 249.162231 2843.51001 251.179535 3727.090088 253.159561 4498.089844 255.009003 2309.639893 257.072937 2407.27002 267.175323 2974.820068 289.58902 2427.639893 291.20932 3722.72998 293.225769 4517.700195 314.248047 6349.22998 317.225586 21981.400391 319.06131 2515.550049 335.236847 51052.929688 336.240082 3575.290039 340.263611 5772.859863 353.247406 7564.390137 422.341309 70749.148438 439.280762 4992.169922 440.352264 210577.71875 441.885193 2728.669922 458.363342 39850.648438 495.336243 9355.459961 496.338409 5440.040039 513.346619 34680.621094 514.351624 10964.75 531.360229 4677.089844 543.328552 14480.580078 616.415955 10024.259766 644.444336 17888.630859 662.447754 3516.949951 679.496582 8003.169922 707.969727 2866.090088 END IONS BEGIN IONS TITLE=CCMSLIB00016286799 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,31)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=IMCCSJVLDUKLAL-HEWLLZEPSA-N PUBMED=AP_217.mzML:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286799 SCANS=7892 51.2309 1444.650024 72.045158 5721.109863 95.086067 1778.359985 119.085327 1946.050049 121.101471 2430.409912 128.107285 16794.650391 133.101059 2962.830078 143.085602 2491.070068 145.101151 3878.629883 157.10231 4179.680176 163.111389 1922.790039 165.417496 1904.560059 166.49205 1740.189941 169.101364 4568.72998 175.111908 1995.589966 183.116669 5225.359863 185.096222 2171.26001 185.13298 5283.439941 197.133575 4229.819824 199.1483 5890.620117 209.132828 4104.689941 211.148117 4375.899902 225.163986 4704.919922 227.143127 8816.969727 235.148651 5131.779785 241.160156 2335.25 272.201172 5581.290039 272.887146 1817.939941 279.357544 1844.469971 298.214844 3109.030029 307.242126 2203.669922 317.226868 7956.549805 335.236206 16408.490234 353.245514 4660.419922 380.295441 31528.429688 398.305267 37743.761719 416.315857 105718.171875 434.326477 43751.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016286801 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286801 SCANS=7893 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286803 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-aspartic acid (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-2-3-4-8(14)12-6-9(15)13-7(11(18)19)5-10(16)17/h2,7H,1,3-6H2,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t7-/m0/s1 INCHIAUX=ORNFUNYSYLZXHC-ZETCQYMHSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286803 SCANS=7894 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286805 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286805 SCANS=7895 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016286807 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286807 SCANS=7896 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286809 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286809 SCANS=7897 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286811 PEPMASS=521.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h11-12,26-28H,4-10,13-25H2,1-3H3,(H,32,34)(H,36,37)/b12-11-/t27-,28-/m0/s1 INCHIAUX=AWKSGSJKXHQELF-IUSZUPKHSA-N PUBMED=AP_217.mzML:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286811 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286811 SCANS=7898 53.50877 1572.459961 71.086411 18684.660156 78.851379 1894.400024 81.070518 3989.080078 83.086067 2658.689941 85.065224 4044.090088 86.097099 23716.429688 88.112747 146372.40625 89.059883 1930.209961 92.54657 4867.959961 93.070457 8623.070312 95.085953 10108.030273 105.070236 8299.929688 107.0858 6892.180176 109.101677 4030.810059 119.085762 12309.120117 121.101578 9012.25 126.127853 7970.25 129.069565 2328.76001 131.085709 9091.0 133.101151 7800.209961 135.116852 3958.419922 137.095963 2107.179932 142.123077 6550.640137 143.085541 17685.730469 145.101151 19416.279297 146.441452 2368.209961 147.080978 2866.939941 147.11702 7924.330078 155.086197 9739.839844 156.138428 4779.890137 157.101257 27469.25 157.272705 1971.75 159.116943 9588.959961 161.097046 3400.090088 161.132187 3035.639893 163.111496 2861.27002 167.085953 2223.699951 168.092072 2350.370117 169.101135 18905.519531 170.153992 73734.382812 171.116745 14542.120117 173.13269 4941.459961 175.111588 8928.5 177.127914 2319.949951 181.101318 4976.680176 183.116821 25604.509766 184.170044 2996.5 185.09642 10995.160156 185.132507 22213.419922 187.111984 3934.320068 187.147095 2480.080078 189.127487 2402.219971 191.143173 2357.280029 193.102142 2751.129883 194.108749 2398.209961 195.117126 5817.22998 196.125626 4350.109863 197.13266 18480.240234 199.148315 24556.509766 201.350128 2073.439941 207.116272 3359.860107 209.132507 28696.810547 210.140366 2272.939941 210.185822 3465.72998 211.147903 14706.330078 213.16394 5504.350098 215.14299 3705.899902 216.996857 2089.02002 221.133453 4822.370117 223.14769 14141.959961 225.12796 7972.490234 225.163681 28240.599609 225.917221 2122.040039 227.142929 49251.328125 229.158997 5117.149902 233.131287 2735.580078 235.148148 24283.900391 236.199951 2386.889893 237.164413 9088.910156 239.143921 2953.969971 239.180206 7778.709961 241.158112 6277.589844 243.137604 3319.22998 249.164337 6524.330078 251.179688 5711.439941 253.158676 20076.599609 255.174332 4481.990234 261.164673 5321.819824 262.216431 3147.300049 263.180878 4131.0 265.196289 3437.060059 267.17453 6134.680176 275.179535 7378.5 275.906769 2397.120117 279.175018 6321.450195 291.211487 7341.72998 293.189545 8516.219727 293.226624 15428.610352 302.24707 4869.919922 307.243439 5170.290039 311.237213 4166.72998 314.247894 18963.580078 317.22641 47132.109375 328.264008 4209.439941 335.236816 115290.726562 340.263153 24688.660156 353.247131 31269.189453 354.277924 3938.909912 366.276093 3185.179932 414.591309 2425.129883 422.341797 175304.1875 440.352448 233127.09375 458.362793 364819.25 476.373444 59540.199219 521.357971 2371.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016286813 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286813 SCANS=7899 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016286815 PEPMASS=519.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-histidine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H50N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)32-25(20-24-21-30-22-31-24)28(35)33-27(23(2)3)29(36)37/h11-12,21-23,25,27H,4-10,13-20H2,1-3H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/b12-11-/t25-,27-/m0/s1 INCHIAUX=XIIZGWJEPAOUCL-HNFSMERCSA-N PUBMED=AP_217.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286815 SCANS=7900 51.213299 1429.339966 55.448502 1474.119995 58.51852 1385.790039 59.191078 1647.790039 60.426022 1599.589966 63.430691 1867.869995 72.08139 8203.330078 87.081787 1847.599976 91.571617 1608.52002 92.54747 2152.610107 94.433548 1861.859985 94.528687 1762.0 97.076561 2528.159912 103.468468 1756.119995 104.291 1942.0 108.045807 1905.390015 114.102989 21688.789062 115.086906 3408.26001 130.620132 1884.619995 150.774902 1815.030029 157.100845 3396.73999 175.110168 2272.699951 178.373154 1818.420044 183.11731 3400.22998 185.132614 2288.75 199.147903 3223.909912 201.78273 1976.890015 206.059784 1854.459961 209.132614 4186.0 211.149002 2599.820068 227.142593 3073.52002 233.330444 2099.870117 235.148575 2463.879883 242.458466 1871.98999 317.227448 3039.47998 335.236206 5596.060059 356.861023 1940.030029 383.309357 1897.569946 423.337524 2199.370117 424.322205 3350.27002 441.345581 3165.070068 442.327881 2644.120117 448.333099 3236.02002 466.341461 5620.589844 484.355164 4435.330078 519.390442 251572.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016286818 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286818 SCANS=7901 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286820 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286820 SCANS=7902 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286822 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286822 SCANS=7903 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286824 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286824 SCANS=7904 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286826 PEPMASS=521.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H56N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29(34)32-25-20-22-27(32)30(35)33-26-21-23-28(33)31(36)37/h27-28H,2-26H2,1H3,(H,36,37)/t27-,28-/m0/s1 INCHIAUX=FQHGPDRRJVMURH-NSOVKSMOSA-N PUBMED=AP_217.mzML:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286826 SCANS=7905 53.50877 1572.459961 71.086411 18684.660156 78.851379 1894.400024 81.070518 3989.080078 83.086067 2658.689941 85.065224 4044.090088 86.097099 23716.429688 88.112747 146372.40625 89.059883 1930.209961 92.54657 4867.959961 93.070457 8623.070312 95.085953 10108.030273 105.070236 8299.929688 107.0858 6892.180176 109.101677 4030.810059 119.085762 12309.120117 121.101578 9012.25 126.127853 7970.25 129.069565 2328.76001 131.085709 9091.0 133.101151 7800.209961 135.116852 3958.419922 137.095963 2107.179932 142.123077 6550.640137 143.085541 17685.730469 145.101151 19416.279297 146.441452 2368.209961 147.080978 2866.939941 147.11702 7924.330078 155.086197 9739.839844 156.138428 4779.890137 157.101257 27469.25 157.272705 1971.75 159.116943 9588.959961 161.097046 3400.090088 161.132187 3035.639893 163.111496 2861.27002 167.085953 2223.699951 168.092072 2350.370117 169.101135 18905.519531 170.153992 73734.382812 171.116745 14542.120117 173.13269 4941.459961 175.111588 8928.5 177.127914 2319.949951 181.101318 4976.680176 183.116821 25604.509766 184.170044 2996.5 185.09642 10995.160156 185.132507 22213.419922 187.111984 3934.320068 187.147095 2480.080078 189.127487 2402.219971 191.143173 2357.280029 193.102142 2751.129883 194.108749 2398.209961 195.117126 5817.22998 196.125626 4350.109863 197.13266 18480.240234 199.148315 24556.509766 201.350128 2073.439941 207.116272 3359.860107 209.132507 28696.810547 210.140366 2272.939941 210.185822 3465.72998 211.147903 14706.330078 213.16394 5504.350098 215.14299 3705.899902 216.996857 2089.02002 221.133453 4822.370117 223.14769 14141.959961 225.12796 7972.490234 225.163681 28240.599609 225.917221 2122.040039 227.142929 49251.328125 229.158997 5117.149902 233.131287 2735.580078 235.148148 24283.900391 236.199951 2386.889893 237.164413 9088.910156 239.143921 2953.969971 239.180206 7778.709961 241.158112 6277.589844 243.137604 3319.22998 249.164337 6524.330078 251.179688 5711.439941 253.158676 20076.599609 255.174332 4481.990234 261.164673 5321.819824 262.216431 3147.300049 263.180878 4131.0 265.196289 3437.060059 267.17453 6134.680176 275.179535 7378.5 275.906769 2397.120117 279.175018 6321.450195 291.211487 7341.72998 293.189545 8516.219727 293.226624 15428.610352 302.24707 4869.919922 307.243439 5170.290039 311.237213 4166.72998 314.247894 18963.580078 317.22641 47132.109375 328.264008 4209.439941 335.236816 115290.726562 340.263153 24688.660156 353.247131 31269.189453 354.277924 3938.909912 366.276093 3185.179932 414.591309 2425.129883 422.341797 175304.1875 440.352448 233127.09375 458.362793 364819.25 476.373444 59540.199219 521.357971 2371.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016286828 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_217.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286828 SCANS=7906 53.06921 1334.670044 53.984039 1171.410034 54.402519 1097.410034 56.050331 3859.389893 61.011429 2647.469971 74.518311 1225.859985 79.34317 1331.949951 85.352867 1323.150024 86.097107 4642.399902 87.795609 1348.780029 101.061867 1404.619995 102.055313 3620.969971 104.053192 23361.429688 133.031876 25536.949219 134.818985 1429.689941 150.058411 62060.359375 152.101166 6334.009766 168.058578 2384.72998 185.764725 1477.449951 186.068649 2640.02002 238.038528 4536.430176 256.049316 7181.52002 266.033417 3205.459961 306.454224 1414.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016286830 PEPMASS=591.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-histidine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C34H62N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(39)37-30(25-29-26-35-27-36-29)33(40)38-32(34(41)42)28(3)5-2/h26-28,30,32H,4-25H2,1-3H3,(H,35,36)(H,37,39)(H,38,40)(H,41,42)/t28-,30-,32-/m0/s1 INCHIAUX=SMFIGIOEXXZTQV-LVCXIWIQSA-N PUBMED=AP_217.mzML:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286830 SCANS=7907 51.240051 1686.040039 58.066059 4763.060059 68.334312 2147.040039 71.849487 1865.75 72.081703 7021.220215 75.142807 1780.170044 84.045403 2756.810059 84.081497 23932.75 84.894447 2165.790039 92.554901 2196.969971 99.069107 2688.75 112.076286 26701.099609 112.112534 143937.171875 114.091904 4374.259766 129.138824 217628.4375 133.676849 2018.449951 150.780212 2091.570068 157.1026 2234.330078 169.100906 2755.199951 179.196884 2155.870117 185.133438 3093.919922 185.562866 2334.370117 194.774414 2151.370117 196.201843 2670.580078 197.92334 2061.48999 209.133286 2859.780029 223.148682 2342.449951 227.142975 2374.409912 249.659027 2398.909912 325.512177 2318.73999 410.309906 3107.689941 428.316315 50497.890625 446.32608 50271.199219 467.866516 2107.050049 499.389893 8798.379883 517.400208 156796.53125 573.472656 4106.620117 591.48468 304418.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016286832 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286832 SCANS=7908 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016286834 PEPMASS=575.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-alanine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(38)35-28(2)33(39)36-31(34(40)41)27-29-23-25-30(37)26-24-29/h23-26,28,31,37H,3-22,27H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t28-,31-/m0/s1 INCHIAUX=UNMLNGQXAMCZMX-IZEXYCQBSA-N PUBMED=AP_217.mzML:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286834 SCANS=7909 60.630001 1684.459961 70.145813 1699.160034 71.086327 4610.950195 74.097397 10896.80957 76.481773 1718.819946 77.746147 1764.900024 81.070473 2338.72998 85.065033 1625.599976 86.097031 2507.780029 86.980057 1810.310059 88.112694 31397.029297 96.781067 1822.650024 100.076363 3258.52002 105.070442 3442.72998 107.086327 2759.139893 119.085632 2330.060059 121.064293 2975.949951 121.101433 4359.629883 122.995483 1912.790039 132.101913 2116.889893 133.100876 2597.290039 137.096359 2411.060059 142.122787 3422.840088 143.084869 2994.840088 144.080414 10184.730469 145.101852 4510.649902 147.116455 2797.860107 149.096161 2333.840088 156.138672 6833.049805 157.100876 3952.97998 159.117126 4835.990234 161.106903 1965.619995 169.101532 2854.379883 170.153473 15352.540039 171.117081 3847.699951 173.133392 2913.679932 175.112 2551.320068 183.116516 6009.529785 184.075943 2211.790039 185.132172 3923.01001 192.834427 2068.860107 197.132492 4317.970215 197.876862 2011.98999 199.148727 9531.700195 201.771439 2027.72998 209.13269 5503.319824 211.148224 4777.540039 223.148514 4422.339844 225.163803 3431.600098 227.143234 7232.600098 228.232132 4084.659912 231.212936 2759.0 235.148972 6735.299805 239.177872 2917.459961 251.179382 2198.449951 253.156647 2503.72998 266.909882 2348.219971 267.413818 2551.76001 291.209991 3103.080078 291.671448 2118.97998 293.227051 5500.620117 314.248291 4974.129883 317.227844 10199.759766 335.236481 30603.880859 340.260834 4701.600098 353.24704 6657.470215 408.327301 11888.75 422.341919 45095.691406 426.337616 27897.140625 440.290375 4606.100098 440.352081 81145.65625 444.347168 3374.780029 458.363708 4566.350098 540.405396 30307.800781 557.426819 2491.73999 558.417908 3433.77002 561.610046 2222.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016286836 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_217.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286836 SCANS=7910 67.418068 1285.589966 74.006683 7574.890137 86.097099 31189.390625 91.054909 13950.049805 92.017197 2267.209961 92.547577 2029.359985 95.049637 7886.680176 97.908463 1441.530029 105.978447 1841.550049 107.049667 2443.02002 112.362556 1484.339966 119.049393 31603.0 120.011383 10563.480469 121.065514 2147.679932 122.027039 2624.76001 123.044296 47598.5 127.370079 1655.800049 132.102066 29619.839844 136.07576 162287.1875 144.013672 7498.439941 144.080917 1622.640015 144.997574 3264.830078 146.580475 1347.550049 147.043976 22184.539062 148.042892 4981.060059 164.001297 8379.299805 165.054657 142963.453125 177.999161 6365.529785 182.081177 127024.382812 188.193588 1374.089966 192.032516 21858.900391 194.047729 5876.220215 194.064407 1563.670044 205.99263 2311.100098 212.075058 3014.23999 214.091766 2737.389893 240.231094 2163.419922 267.00946 1728.910034 267.046356 2089.780029 268.263031 4572.419922 290.233734 1677.449951 317.835938 1559.560059 325.562317 1508.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016286838 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_217.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286838 SCANS=7911 51.023949 1678.339966 51.521591 1332.869995 66.658234 1749.280029 73.096733 1723.829956 75.700394 1891.630005 75.80014 1825.219971 76.377182 1732.099976 77.039436 2912.189941 78.074387 1765.170044 79.054977 7902.169922 82.613823 1460.949951 82.818024 1543.719971 84.393448 1760.23999 90.844521 2162.449951 91.054802 9653.269531 91.511726 1729.140015 93.070549 13128.790039 95.049789 6891.109863 103.054703 88754.296875 107.049507 24198.919922 108.320847 1761.780029 109.418053 1784.890015 111.582047 1684.180054 120.081078 1896906.875 121.065407 2224.469971 131.049194 54457.480469 148.075867 2607.790039 149.059799 46977.71875 166.086304 1132190.375 176.847092 1835.219971 199.81752 1768.910034 233.338486 1994.939941 291.462067 1819.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016286841 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_217.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286841 SCANS=7912 52.803909 1090.01001 54.03204 1103.959961 70.605927 1349.630005 106.851219 1488.0 124.305817 1485.410034 126.921494 1583.640015 131.562317 1726.969971 188.068268 56499.210938 274.035217 1487.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016286843 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286843 SCANS=7913 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016286845 PEPMASS=521.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h12-13,26-27,29H,4-11,14-25H2,1-3H3,(H,32,34)(H,36,37)/b13-12-/t26-,27-,29-/m0/s1 INCHIAUX=LNGAHOREOWOWSE-GEONEBJISA-N PUBMED=AP_217.mzML:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286845 SCANS=7914 53.50877 1572.459961 71.086411 18684.660156 78.851379 1894.400024 81.070518 3989.080078 83.086067 2658.689941 85.065224 4044.090088 86.097099 23716.429688 88.112747 146372.40625 89.059883 1930.209961 92.54657 4867.959961 93.070457 8623.070312 95.085953 10108.030273 105.070236 8299.929688 107.0858 6892.180176 109.101677 4030.810059 119.085762 12309.120117 121.101578 9012.25 126.127853 7970.25 129.069565 2328.76001 131.085709 9091.0 133.101151 7800.209961 135.116852 3958.419922 137.095963 2107.179932 142.123077 6550.640137 143.085541 17685.730469 145.101151 19416.279297 146.441452 2368.209961 147.080978 2866.939941 147.11702 7924.330078 155.086197 9739.839844 156.138428 4779.890137 157.101257 27469.25 157.272705 1971.75 159.116943 9588.959961 161.097046 3400.090088 161.132187 3035.639893 163.111496 2861.27002 167.085953 2223.699951 168.092072 2350.370117 169.101135 18905.519531 170.153992 73734.382812 171.116745 14542.120117 173.13269 4941.459961 175.111588 8928.5 177.127914 2319.949951 181.101318 4976.680176 183.116821 25604.509766 184.170044 2996.5 185.09642 10995.160156 185.132507 22213.419922 187.111984 3934.320068 187.147095 2480.080078 189.127487 2402.219971 191.143173 2357.280029 193.102142 2751.129883 194.108749 2398.209961 195.117126 5817.22998 196.125626 4350.109863 197.13266 18480.240234 199.148315 24556.509766 201.350128 2073.439941 207.116272 3359.860107 209.132507 28696.810547 210.140366 2272.939941 210.185822 3465.72998 211.147903 14706.330078 213.16394 5504.350098 215.14299 3705.899902 216.996857 2089.02002 221.133453 4822.370117 223.14769 14141.959961 225.12796 7972.490234 225.163681 28240.599609 225.917221 2122.040039 227.142929 49251.328125 229.158997 5117.149902 233.131287 2735.580078 235.148148 24283.900391 236.199951 2386.889893 237.164413 9088.910156 239.143921 2953.969971 239.180206 7778.709961 241.158112 6277.589844 243.137604 3319.22998 249.164337 6524.330078 251.179688 5711.439941 253.158676 20076.599609 255.174332 4481.990234 261.164673 5321.819824 262.216431 3147.300049 263.180878 4131.0 265.196289 3437.060059 267.17453 6134.680176 275.179535 7378.5 275.906769 2397.120117 279.175018 6321.450195 291.211487 7341.72998 293.189545 8516.219727 293.226624 15428.610352 302.24707 4869.919922 307.243439 5170.290039 311.237213 4166.72998 314.247894 18963.580078 317.22641 47132.109375 328.264008 4209.439941 335.236816 115290.726562 340.263153 24688.660156 353.247131 31269.189453 354.277924 3938.909912 366.276093 3185.179932 414.591309 2425.129883 422.341797 175304.1875 440.352448 233127.09375 458.362793 364819.25 476.373444 59540.199219 521.357971 2371.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016286847 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286847 SCANS=7915 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016286849 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286849 SCANS=7916 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286851 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286851 SCANS=7917 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286853 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286853 SCANS=7918 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286855 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286855 SCANS=7919 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286857 PEPMASS=613.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-histidine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C35H56N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)38-31(25-29-26-36-27-37-29)34(42)39-32(35(43)44)24-28-20-22-30(40)23-21-28/h20-23,26-27,31-32,40H,2-19,24-25H2,1H3,(H,36,37)(H,38,41)(H,39,42)(H,43,44)/t31-,32-/m0/s1 INCHIAUX=CIJSCJWHWKKNKH-ACHIHNKUSA-N PUBMED=AP_217.mzML:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286857 SCANS=7920 56.42609 1709.51001 69.84935 1943.119995 72.118797 1814.310059 81.896637 1907.209961 83.061058 2541.879883 83.133408 1761.160034 86.990578 1864.25 90.266327 2279.590088 95.060959 21307.039062 112.087341 58271.269531 156.07666 22836.560547 170.615875 2064.439941 190.140732 2259.429932 368.609283 2126.370117 550.886169 2294.820068 595.426331 3762.719971 613.338013 4054.389893 613.431946 49429.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016286859 PEPMASS=563.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-valine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)34-30(24(2)3)31(38)33-28(32(39)40)23-25-19-21-27(36)22-20-25/h19-22,24,26,28,30,35-36H,4-18,23H2,1-3H3,(H,33,38)(H,34,37)(H,39,40)/t26?,28-,30-/m0/s1 INCHIAUX=OJIOUSMANAVGRX-VXVPTFAUSA-N PUBMED=AP_217.mzML:scan:2601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286859 SCANS=7921 50.70219 1700.640015 58.691711 1496.22998 59.901459 1527.400024 64.092934 1862.430054 84.569382 1547.160034 95.086128 1992.619995 112.076134 4263.649902 129.102264 14507.469727 157.100784 4557.830078 157.254959 2302.25 169.100266 2830.679932 174.49321 1808.199951 175.143829 2980.030029 183.116455 2719.090088 185.132889 2713.649902 195.394211 2604.350098 199.148438 5134.77002 211.144836 4707.52002 213.515717 2133.850098 223.148621 2605.949951 225.164703 2435.929932 227.142563 4691.359863 249.164001 2469.97998 293.227142 2395.929932 317.226013 3220.389893 335.236145 12879.910156 353.246674 3699.949951 455.362976 8284.480469 463.329895 13759.700195 473.373413 6740.680176 481.343506 14972.410156 499.352936 12813.110352 545.393494 3304.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016286861 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=ZLFGPDUQVVLHRX-QXEWZRGKSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286861 SCANS=7922 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016286864 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286864 SCANS=7923 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016286866 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)21-16(14-15-9-6-4-7-10-15)19(24)22-13-8-11-17(22)20(25)26/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=AWAAJCHRQJIVRD-IRXDYDNUSA-N PUBMED=AP_217.mzML:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286866 SCANS=7924 50.440708 1247.430054 57.179428 1310.280029 60.940941 1417.560059 78.485573 1324.550049 90.977211 15359.660156 93.070267 2615.75 97.349503 1870.209961 103.054741 7328.209961 105.070908 1659.25 119.073158 5837.470215 120.081047 82816.882812 120.324806 1592.880005 121.065041 56533.328125 131.085907 4202.640137 138.091232 18038.009766 146.060211 11840.5 148.112198 27015.589844 148.391129 1765.930054 164.07103 4468.629883 192.101883 103312.3125 220.934418 17537.589844 222.227905 1509.199951 222.790741 1846.140015 287.11673 1646.599976 288.923615 3409.370117 311.140259 1883.359985 314.143341 1571.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016286868 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286868 SCANS=7925 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286870 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286870 SCANS=7926 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286872 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=HAJPXGRMBKMAOZ-IPILIZDMSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286872 SCANS=7927 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016286874 PEPMASS=339.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_217.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286874 SCANS=7928 66.774841 1438.530029 70.131447 1645.040039 70.889267 1290.949951 71.086342 14690.360352 73.420937 1650.569946 74.024353 2131.51001 92.546623 3078.590088 95.060829 2002.319946 97.534019 1484.310059 99.080917 5043.620117 111.028923 1516.420044 120.011559 8493.969727 120.995773 14239.950195 122.027229 15451.599609 124.112373 4817.600098 136.086548 1637.849976 151.983353 24992.880859 153.999008 8807.570312 168.1017 4674.5 172.078735 3885.149902 177.99855 3907.340088 183.066727 1693.280029 185.077423 1587.290039 186.112717 3680.409912 195.026276 6712.319824 209.083435 9398.400391 210.072998 2647.120117 211.086716 2471.669922 211.532684 1664.410034 212.08963 4984.359863 218.084503 134613.796875 220.100143 13713.650391 222.075485 2790.300049 223.098358 20273.050781 224.084991 3278.149902 224.10582 40449.640625 225.09021 2653.040039 226.091644 14319.120117 236.090149 5746.660156 237.100266 9375.950195 238.106537 16333.44043 240.085693 3176.179932 241.007172 2992.659912 241.031097 40884.960938 248.089798 3652.689941 251.101105 3539.320068 253.116577 2481.659912 254.09938 3920.959961 255.094574 1630.130005 264.109955 3003.189941 265.092041 4459.359863 265.117157 6655.120117 266.101074 8755.209961 271.268524 1700.819946 275.101166 2055.27002 281.112061 2234.330078 282.119507 6219.77002 283.126923 7041.879883 293.110718 7811.649902 293.14093 3333.110107 295.126831 2676.590088 303.096497 3334.379883 310.118469 2108.060059 311.085144 6778.009766 311.121399 13371.129883 311.151306 3221.580078 321.106018 17635.539062 339.116638 564821.125 339.17749 81273.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016286876 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-aspartic acid (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-2-3-4-8(14)12-6-9(15)13-7(11(18)19)5-10(16)17/h3-4,7H,2,5-6H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/b4-3+/t7-/m0/s1 INCHIAUX=SQFZKAZCIBMSPG-SDLBARTOSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286876 SCANS=7929 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286878 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286878 SCANS=7930 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286880 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286880 SCANS=7931 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286882 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-aspartic acid_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H16N2O6/c1-2-3-4-8(14)13-7(5-9(15)16)11(19)12-6-10(17)18/h2,7H,1,3-6H2,(H,12,19)(H,13,14)(H,15,16)(H,17,18)/t7-/m0/s1 INCHIAUX=JZRVYGRKYONGGO-ZETCQYMHSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286882 SCANS=7932 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286884 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286884 SCANS=7933 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286886 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286886 SCANS=7934 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286888 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_217.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286888 SCANS=7935 67.418068 1285.589966 74.006683 7574.890137 86.097099 31189.390625 91.054909 13950.049805 92.017197 2267.209961 92.547577 2029.359985 95.049637 7886.680176 97.908463 1441.530029 105.978447 1841.550049 107.049667 2443.02002 112.362556 1484.339966 119.049393 31603.0 120.011383 10563.480469 121.065514 2147.679932 122.027039 2624.76001 123.044296 47598.5 127.370079 1655.800049 132.102066 29619.839844 136.07576 162287.1875 144.013672 7498.439941 144.080917 1622.640015 144.997574 3264.830078 146.580475 1347.550049 147.043976 22184.539062 148.042892 4981.060059 164.001297 8379.299805 165.054657 142963.453125 177.999161 6365.529785 182.081177 127024.382812 188.193588 1374.089966 192.032516 21858.900391 194.047729 5876.220215 194.064407 1563.670044 205.99263 2311.100098 212.075058 3014.23999 214.091766 2737.389893 240.231094 2163.419922 267.00946 1728.910034 267.046356 2089.780029 268.263031 4572.419922 290.233734 1677.449951 317.835938 1559.560059 325.562317 1508.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016286891 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_217.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286891 SCANS=7936 51.274319 1407.650024 51.502151 1630.910034 55.01907 1795.26001 57.070679 1418.75 76.547447 1875.949951 84.081352 5304.109863 86.096817 10313.589844 91.054863 51317.378906 95.049713 22937.869141 107.049561 5658.52002 109.06501 2604.860107 118.065353 2714.679932 119.049431 127898.53125 120.946777 1876.780029 121.065079 6711.529785 123.044258 199572.375 130.086075 2387.719971 136.07576 634804.5625 137.060226 2443.060059 141.054428 1670.02002 142.086517 1686.959961 147.044037 99264.421875 158.026627 2277.290039 160.075516 2440.139893 165.054688 554451.25 172.075974 6361.379883 174.021576 2263.0 182.081192 557961.25 189.102921 2366.790039 200.07106 4299.330078 204.031601 3801.040039 217.095535 2219.310059 232.026764 3537.459961 247.043976 4399.009766 255.116776 1938.209961 289.119934 6265.049805 290.455719 2014.170044 299.104187 2037.079956 317.115753 21844.949219 346.174957 5188.049805 363.201202 7295.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016286893 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286893 SCANS=7937 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016286895 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-8(3)16/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KPGBFTSLWDTNOM-ABRBJEARSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286895 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286895 SCANS=7938 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016286897 PEPMASS=388.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-serine_L-arginine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H33N5O5/c1-2-3-4-5-6-9-14(24)21-13(11-23)15(25)22-12(16(26)27)8-7-10-20-17(18)19/h12-13,23H,2-11H2,1H3,(H,21,24)(H,22,25)(H,26,27)(H4,18,19,20)/t12-,13+/m0/s1 INCHIAUX=MKCFQSWFEFDJIF-QWHCGFSZSA-N PUBMED=AP_217.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286897 SCANS=7939 53.57394 1226.339966 57.063702 1153.98999 58.510109 1274.420044 64.004044 1239.420044 89.060387 16791.740234 92.547096 1575.599976 100.814774 1483.27002 131.276123 1787.25 133.086044 16798.820312 154.047333 1572.01001 177.112152 6410.490234 214.150238 1634.98999 223.600662 1566.290039 225.682281 1540.119995 276.269135 1679.390015 371.226776 4468.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016286899 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286899 SCANS=7940 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016286901 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_217.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286901 SCANS=7941 51.274319 1407.650024 51.502151 1630.910034 55.01907 1795.26001 57.070679 1418.75 76.547447 1875.949951 84.081352 5304.109863 86.096817 10313.589844 91.054863 51317.378906 95.049713 22937.869141 107.049561 5658.52002 109.06501 2604.860107 118.065353 2714.679932 119.049431 127898.53125 120.946777 1876.780029 121.065079 6711.529785 123.044258 199572.375 130.086075 2387.719971 136.07576 634804.5625 137.060226 2443.060059 141.054428 1670.02002 142.086517 1686.959961 147.044037 99264.421875 158.026627 2277.290039 160.075516 2440.139893 165.054688 554451.25 172.075974 6361.379883 174.021576 2263.0 182.081192 557961.25 189.102921 2366.790039 200.07106 4299.330078 204.031601 3801.040039 217.095535 2219.310059 232.026764 3537.459961 247.043976 4399.009766 255.116776 1938.209961 289.119934 6265.049805 290.455719 2014.170044 299.104187 2037.079956 317.115753 21844.949219 346.174957 5188.049805 363.201202 7295.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016286904 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_217.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286904 SCANS=7942 51.02393 1731.680054 53.03957 2369.959961 55.231571 1639.189941 57.05994 1758.51001 57.707218 1726.650024 62.734459 1571.47998 65.039597 2381.350098 67.797256 1621.290039 73.443329 1736.030029 77.039597 5405.339844 81.887459 1480.150024 86.604881 1730.310059 91.054863 51858.789062 93.070488 128652.390625 95.049751 21194.650391 103.054718 79849.4375 105.045357 6533.790039 105.069771 1797.72998 107.049637 3310.939941 111.3125 1766.180054 119.049217 9427.900391 121.065117 1891699.375 125.84198 1911.579956 126.572578 1924.359985 135.044189 8629.290039 136.076355 3422.310059 146.060196 33979.328125 147.044464 8989.94043 149.096252 95692.171875 163.062637 5133.189941 163.075745 1975.51001 164.070618 810761.0 165.054672 44609.070312 174.06488 1958.540039 174.091599 2378.969971 175.075912 1743.339966 187.52037 1835.540039 192.101913 75621.101562 193.086029 223021.84375 198.186172 2251.060059 208.060516 137887.734375 226.071533 8460.919922 236.091751 1336306.125 238.144135 2479.030029 254.101913 10572.669922 282.133362 34014.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016286906 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_217.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286906 SCANS=7943 67.418068 1285.589966 74.006683 7574.890137 86.097099 31189.390625 91.054909 13950.049805 92.017197 2267.209961 92.547577 2029.359985 95.049637 7886.680176 97.908463 1441.530029 105.978447 1841.550049 107.049667 2443.02002 112.362556 1484.339966 119.049393 31603.0 120.011383 10563.480469 121.065514 2147.679932 122.027039 2624.76001 123.044296 47598.5 127.370079 1655.800049 132.102066 29619.839844 136.07576 162287.1875 144.013672 7498.439941 144.080917 1622.640015 144.997574 3264.830078 146.580475 1347.550049 147.043976 22184.539062 148.042892 4981.060059 164.001297 8379.299805 165.054657 142963.453125 177.999161 6365.529785 182.081177 127024.382812 188.193588 1374.089966 192.032516 21858.900391 194.047729 5876.220215 194.064407 1563.670044 205.99263 2311.100098 212.075058 3014.23999 214.091766 2737.389893 240.231094 2163.419922 267.00946 1728.910034 267.046356 2089.780029 268.263031 4572.419922 290.233734 1677.449951 317.835938 1559.560059 325.562317 1508.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016286908 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_217.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286908 SCANS=7944 51.31781 1054.099976 52.456871 1274.849976 55.018871 2219.48999 66.739502 1305.790039 73.55043 1356.23999 87.044739 15632.860352 90.977249 1731.579956 92.639381 1572.949951 103.61721 1349.060059 106.065773 4348.509766 114.785889 1587.300049 115.039352 12759.30957 115.07576 9180.459961 118.065598 1977.26001 120.044708 24187.769531 121.065193 4564.359863 130.065338 50137.601562 133.049347 3150.389893 134.81604 1341.609985 138.091721 2399.340088 138.368713 1347.400024 143.070465 61953.878906 144.044907 2677.830078 144.080933 25731.919922 146.059372 1634.880005 148.07576 110824.09375 154.064941 4123.040039 155.058777 1745.400024 158.060089 70037.007812 162.09137 84892.109375 172.075714 48600.648438 176.070435 2815.800049 190.086365 100285.84375 200.051865 1749.109985 200.070648 58361.800781 218.081192 165110.40625 234.959976 3080.040039 236.127869 6043.549805 236.164993 2783.129883 246.112381 4747.410156 264.124268 1793.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016286910 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(13(19)20)15-12(18)9(4)14-11(17)6-8(3)16/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=XQWSGEUXTVWRCL-AGROOBSYSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286910 SCANS=7945 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016286912 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286912 SCANS=7946 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286914 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286914 SCANS=7947 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286916 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286916 SCANS=7948 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286918 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286918 SCANS=7949 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286920 PEPMASS=521.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h12-13,26-27,29H,4-11,14-25H2,1-3H3,(H,32,34)(H,36,37)/b13-12-/t26-,27+,29-/m1/s1 INCHIAUX=LNGAHOREOWOWSE-AFTDJBDKSA-N PUBMED=AP_217.mzML:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286920 SCANS=7950 53.50877 1572.459961 71.086411 18684.660156 78.851379 1894.400024 81.070518 3989.080078 83.086067 2658.689941 85.065224 4044.090088 86.097099 23716.429688 88.112747 146372.40625 89.059883 1930.209961 92.54657 4867.959961 93.070457 8623.070312 95.085953 10108.030273 105.070236 8299.929688 107.0858 6892.180176 109.101677 4030.810059 119.085762 12309.120117 121.101578 9012.25 126.127853 7970.25 129.069565 2328.76001 131.085709 9091.0 133.101151 7800.209961 135.116852 3958.419922 137.095963 2107.179932 142.123077 6550.640137 143.085541 17685.730469 145.101151 19416.279297 146.441452 2368.209961 147.080978 2866.939941 147.11702 7924.330078 155.086197 9739.839844 156.138428 4779.890137 157.101257 27469.25 157.272705 1971.75 159.116943 9588.959961 161.097046 3400.090088 161.132187 3035.639893 163.111496 2861.27002 167.085953 2223.699951 168.092072 2350.370117 169.101135 18905.519531 170.153992 73734.382812 171.116745 14542.120117 173.13269 4941.459961 175.111588 8928.5 177.127914 2319.949951 181.101318 4976.680176 183.116821 25604.509766 184.170044 2996.5 185.09642 10995.160156 185.132507 22213.419922 187.111984 3934.320068 187.147095 2480.080078 189.127487 2402.219971 191.143173 2357.280029 193.102142 2751.129883 194.108749 2398.209961 195.117126 5817.22998 196.125626 4350.109863 197.13266 18480.240234 199.148315 24556.509766 201.350128 2073.439941 207.116272 3359.860107 209.132507 28696.810547 210.140366 2272.939941 210.185822 3465.72998 211.147903 14706.330078 213.16394 5504.350098 215.14299 3705.899902 216.996857 2089.02002 221.133453 4822.370117 223.14769 14141.959961 225.12796 7972.490234 225.163681 28240.599609 225.917221 2122.040039 227.142929 49251.328125 229.158997 5117.149902 233.131287 2735.580078 235.148148 24283.900391 236.199951 2386.889893 237.164413 9088.910156 239.143921 2953.969971 239.180206 7778.709961 241.158112 6277.589844 243.137604 3319.22998 249.164337 6524.330078 251.179688 5711.439941 253.158676 20076.599609 255.174332 4481.990234 261.164673 5321.819824 262.216431 3147.300049 263.180878 4131.0 265.196289 3437.060059 267.17453 6134.680176 275.179535 7378.5 275.906769 2397.120117 279.175018 6321.450195 291.211487 7341.72998 293.189545 8516.219727 293.226624 15428.610352 302.24707 4869.919922 307.243439 5170.290039 311.237213 4166.72998 314.247894 18963.580078 317.22641 47132.109375 328.264008 4209.439941 335.236816 115290.726562 340.263153 24688.660156 353.247131 31269.189453 354.277924 3938.909912 366.276093 3185.179932 414.591309 2425.129883 422.341797 175304.1875 440.352448 233127.09375 458.362793 364819.25 476.373444 59540.199219 521.357971 2371.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016286922 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_217.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286922 SCANS=7951 51.274319 1407.650024 51.502151 1630.910034 55.01907 1795.26001 57.070679 1418.75 76.547447 1875.949951 84.081352 5304.109863 86.096817 10313.589844 91.054863 51317.378906 95.049713 22937.869141 107.049561 5658.52002 109.06501 2604.860107 118.065353 2714.679932 119.049431 127898.53125 120.946777 1876.780029 121.065079 6711.529785 123.044258 199572.375 130.086075 2387.719971 136.07576 634804.5625 137.060226 2443.060059 141.054428 1670.02002 142.086517 1686.959961 147.044037 99264.421875 158.026627 2277.290039 160.075516 2440.139893 165.054688 554451.25 172.075974 6361.379883 174.021576 2263.0 182.081192 557961.25 189.102921 2366.790039 200.07106 4299.330078 204.031601 3801.040039 217.095535 2219.310059 232.026764 3537.459961 247.043976 4399.009766 255.116776 1938.209961 289.119934 6265.049805 290.455719 2014.170044 299.104187 2037.079956 317.115753 21844.949219 346.174957 5188.049805 363.201202 7295.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016286925 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286925 SCANS=7952 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016286927 PEPMASS=379.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-histidine_L-glutamate (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C17H22N4O6/c1-2-3-4-5-14(22)20-13(8-11-9-18-10-19-11)16(25)21-12(17(26)27)6-7-15(23)24/h1,9-10,12-13H,3-8H2,(H,18,19)(H,20,22)(H,21,25)(H,23,24)(H,26,27)/p-2/t12-,13-/m0/s1 INCHIAUX=VGAUTZATXFTBDP-STQMWFEESA-L PUBMED=AP_217.mzML:scan:1615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286927 SCANS=7953 56.581539 1086.47998 57.480511 1218.599976 62.497089 1658.699951 69.576569 1337.140015 70.271942 1541.959961 92.554741 1219.900024 105.033928 4434.970215 106.470642 1481.23999 136.110275 1464.099976 203.074188 1720.75 204.081039 4203.339844 232.075699 26896.089844 250.086365 31125.279297 250.112183 1964.189941 259.461182 1547.329956 278.984772 1964.660034 322.167938 1774.97998 333.120239 2761.52002 351.228607 1560.22998 366.596802 1537.579956 373.743988 1591.650024 379.162476 37650.171875 382.835663 1920.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016286929 PEPMASS=388.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-arginine_L-serine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H33N5O5/c1-2-3-4-5-6-9-14(24)21-12(8-7-10-20-17(18)19)15(25)22-13(11-23)16(26)27/h12-13,23H,2-11H2,1H3,(H,21,24)(H,22,25)(H,26,27)(H4,18,19,20)/t12-,13-/m0/s1 INCHIAUX=WPOHPKVBYAMSJT-STQMWFEESA-N PUBMED=AP_217.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286929 SCANS=7954 53.57394 1226.339966 57.063702 1153.98999 58.510109 1274.420044 64.004044 1239.420044 89.060387 16791.740234 92.547096 1575.599976 100.814774 1483.27002 131.276123 1787.25 133.086044 16798.820312 154.047333 1572.01001 177.112152 6410.490234 214.150238 1634.98999 223.600662 1566.290039 225.682281 1540.119995 276.269135 1679.390015 371.226776 4468.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016286931 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-aspartic acid (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-3-6(2)10(17)12-5-8(14)13-7(11(18)19)4-9(15)16/h3,7H,4-5H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/b6-3+/t7-/m0/s1 INCHIAUX=YVSYKUBWTGMNTH-ZAXDUSRUSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286931 SCANS=7955 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286933 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-aspartic acid_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-2-3-4-8(14)13-7(11(18)19)5-9(15)12-6-10(16)17/h3-4,7H,2,5-6H2,1H3,(H,12,15)(H,13,14)(H,16,17)(H,18,19)/b4-3+/t7-/m0/s1 INCHIAUX=DSPJCDZUUOUXMP-SDLBARTOSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286933 SCANS=7956 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286935 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286935 SCANS=7957 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286937 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286937 SCANS=7958 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286940 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_217.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286940 SCANS=7959 51.023949 1678.339966 51.521591 1332.869995 66.658234 1749.280029 73.096733 1723.829956 75.700394 1891.630005 75.80014 1825.219971 76.377182 1732.099976 77.039436 2912.189941 78.074387 1765.170044 79.054977 7902.169922 82.613823 1460.949951 82.818024 1543.719971 84.393448 1760.23999 90.844521 2162.449951 91.054802 9653.269531 91.511726 1729.140015 93.070549 13128.790039 95.049789 6891.109863 103.054703 88754.296875 107.049507 24198.919922 108.320847 1761.780029 109.418053 1784.890015 111.582047 1684.180054 120.081078 1896906.875 121.065407 2224.469971 131.049194 54457.480469 148.075867 2607.790039 149.059799 46977.71875 166.086304 1132190.375 176.847092 1835.219971 199.81752 1768.910034 233.338486 1994.939941 291.462067 1819.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016286942 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_217.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286942 SCANS=7960 52.803909 1090.01001 54.03204 1103.959961 70.605927 1349.630005 106.851219 1488.0 124.305817 1485.410034 126.921494 1583.640015 131.562317 1726.969971 188.068268 56499.210938 274.035217 1487.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016286944 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286944 SCANS=7961 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286946 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286946 SCANS=7962 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016286948 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286948 SCANS=7963 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016286950 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,31)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=HGYZFKYJVONTAL-JYLPGNDYSA-N PUBMED=AP_217.mzML:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286950 SCANS=7964 51.2309 1444.650024 72.045158 5721.109863 95.086067 1778.359985 119.085327 1946.050049 121.101471 2430.409912 128.107285 16794.650391 133.101059 2962.830078 143.085602 2491.070068 145.101151 3878.629883 157.10231 4179.680176 163.111389 1922.790039 165.417496 1904.560059 166.49205 1740.189941 169.101364 4568.72998 175.111908 1995.589966 183.116669 5225.359863 185.096222 2171.26001 185.13298 5283.439941 197.133575 4229.819824 199.1483 5890.620117 209.132828 4104.689941 211.148117 4375.899902 225.163986 4704.919922 227.143127 8816.969727 235.148651 5131.779785 241.160156 2335.25 272.201172 5581.290039 272.887146 1817.939941 279.357544 1844.469971 298.214844 3109.030029 307.242126 2203.669922 317.226868 7956.549805 335.236206 16408.490234 353.245514 4660.419922 380.295441 31528.429688 398.305267 37743.761719 416.315857 105718.171875 434.326477 43751.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016286952 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286952 SCANS=7965 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016286954 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286954 SCANS=7966 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016286956 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(13(18)19)15-12(17)9(3)14-11(16)5-6-20-4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MZTZZCDWPOZVSO-UWVGGRQHSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286956 SCANS=7967 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016286958 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=NNOQPSRRXPOFDD-JYLPGNDYSA-N PUBMED=AP_217.mzML:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286958 SCANS=7968 51.2309 1444.650024 72.045158 5721.109863 95.086067 1778.359985 119.085327 1946.050049 121.101471 2430.409912 128.107285 16794.650391 133.101059 2962.830078 143.085602 2491.070068 145.101151 3878.629883 157.10231 4179.680176 163.111389 1922.790039 165.417496 1904.560059 166.49205 1740.189941 169.101364 4568.72998 175.111908 1995.589966 183.116669 5225.359863 185.096222 2171.26001 185.13298 5283.439941 197.133575 4229.819824 199.1483 5890.620117 209.132828 4104.689941 211.148117 4375.899902 225.163986 4704.919922 227.143127 8816.969727 235.148651 5131.779785 241.160156 2335.25 272.201172 5581.290039 272.887146 1817.939941 279.357544 1844.469971 298.214844 3109.030029 307.242126 2203.669922 317.226868 7956.549805 335.236206 16408.490234 353.245514 4660.419922 380.295441 31528.429688 398.305267 37743.761719 416.315857 105718.171875 434.326477 43751.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016286961 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286961 SCANS=7969 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016286963 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286963 SCANS=7970 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286965 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286965 SCANS=7971 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286967 PEPMASS=388.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-serine_L-arginine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N5O5/c1-2-3-4-5-6-9-14(24)21-13(11-23)15(25)22-17(19)20-10-7-8-12(18)16(26)27/h12-13,23H,2-11,18H2,1H3,(H,21,24)(H,26,27)(H3,19,20,22,25)/t12-,13-/m0/s1 INCHIAUX=QCTRIPKEEFOMMM-STQMWFEESA-N PUBMED=AP_217.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286967 SCANS=7972 53.57394 1226.339966 57.063702 1153.98999 58.510109 1274.420044 64.004044 1239.420044 89.060387 16791.740234 92.547096 1575.599976 100.814774 1483.27002 131.276123 1787.25 133.086044 16798.820312 154.047333 1572.01001 177.112152 6410.490234 214.150238 1634.98999 223.600662 1566.290039 225.682281 1540.119995 276.269135 1679.390015 371.226776 4468.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016286969 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_217.mzML:scan:2890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286969 SCANS=7973 58.038078 1391.689941 63.890282 1257.800049 69.070618 2825.169922 89.060364 7475.759766 95.191116 1647.640015 98.984703 3713.959961 110.395523 1284.329956 124.386276 1191.030029 128.049561 2343.820068 133.086166 11973.700195 143.060532 2399.939941 144.044525 75551.359375 146.059616 7654.330078 162.054749 2823.540039 169.496536 1436.23999 171.055603 5145.77002 174.055038 5527.080078 177.112534 1543.359985 187.050262 18005.980469 199.050308 154870.1875 217.060654 3511.209961 240.231537 4356.259766 241.235764 13386.599609 255.112778 20524.720703 266.113586 1683.5 272.138977 2596.77002 298.118622 36374.71875 298.152802 2245.850098 327.2005 2547.0 END IONS BEGIN IONS TITLE=CCMSLIB00016286971 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-aspartate_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(=O)NCC(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-2-3-4-8(14)13-7(11(18)19)5-9(15)12-6-10(16)17/h2,7H,1,3-6H2,(H,12,15)(H,13,14)(H,16,17)(H,18,19)/p-1/t7-/m0/s1 INCHIAUX=RLLHNARPYLTWIL-ZETCQYMHSA-M PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286971 SCANS=7974 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286973 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-aspartate_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(=O)NCC(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-3-6(2)10(17)13-7(11(18)19)4-8(14)12-5-9(15)16/h3,7H,4-5H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/p-1/b6-3+/t7-/m0/s1 INCHIAUX=WKEWTNWFGQFEAF-ZAXDUSRUSA-M PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286973 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286973 SCANS=7975 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016286975 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_217.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286975 SCANS=7976 51.31781 1054.099976 52.456871 1274.849976 55.018871 2219.48999 66.739502 1305.790039 73.55043 1356.23999 87.044739 15632.860352 90.977249 1731.579956 92.639381 1572.949951 103.61721 1349.060059 106.065773 4348.509766 114.785889 1587.300049 115.039352 12759.30957 115.07576 9180.459961 118.065598 1977.26001 120.044708 24187.769531 121.065193 4564.359863 130.065338 50137.601562 133.049347 3150.389893 134.81604 1341.609985 138.091721 2399.340088 138.368713 1347.400024 143.070465 61953.878906 144.044907 2677.830078 144.080933 25731.919922 146.059372 1634.880005 148.07576 110824.09375 154.064941 4123.040039 155.058777 1745.400024 158.060089 70037.007812 162.09137 84892.109375 172.075714 48600.648438 176.070435 2815.800049 190.086365 100285.84375 200.051865 1749.109985 200.070648 58361.800781 218.081192 165110.40625 234.959976 3080.040039 236.127869 6043.549805 236.164993 2783.129883 246.112381 4747.410156 264.124268 1793.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016286978 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(13(18)19)15-12(17)9(3)14-10(16)6-7-20-4/h8-9,11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=GYRKHUMCHSSAOK-QXEWZRGKSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286978 SCANS=7977 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016286980 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286980 SCANS=7978 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286982 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286982 SCANS=7979 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286984 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286984 SCANS=7980 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016286986 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286986 SCANS=7981 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286988 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286988 SCANS=7982 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286990 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_217.mzML:scan:3553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286990 SCANS=7983 69.070763 3676.040039 72.045097 9272.5 73.733978 1877.449951 74.097267 17042.179688 81.070518 3692.939941 84.120033 2008.0 85.335747 2037.75 91.553543 2199.399902 95.086288 3137.350098 100.076233 31558.460938 109.10157 3008.080078 123.117287 2934.5 128.106918 2236.840088 142.122925 9513.69043 151.264816 2135.350098 156.138947 5784.149902 170.154465 4916.689941 212.201141 3907.699951 226.215851 3676.01001 242.247284 3023.070068 255.934662 2473.379883 280.181854 2233.040039 336.325958 192956.34375 350.341583 6279.669922 351.393005 2544.689941 410.535126 2330.01001 435.737122 2834.530029 501.053131 2480.350098 681.371948 2527.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016286992 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286992 SCANS=7984 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016286995 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286995 SCANS=7985 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016286997 PEPMASS=388.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-arginine_L-serine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C17H33N5O5/c1-2-3-4-5-6-9-14(24)22(17(19)20)10-7-8-12(18)15(25)21-13(11-23)16(26)27/h12-13,23H,2-11,18H2,1H3,(H3,19,20)(H,21,25)(H,26,27)/t12-,13-/m0/s1 INCHIAUX=WCDGVBNMACHOLT-STQMWFEESA-N PUBMED=AP_217.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286997 SCANS=7986 53.57394 1226.339966 57.063702 1153.98999 58.510109 1274.420044 64.004044 1239.420044 89.060387 16791.740234 92.547096 1575.599976 100.814774 1483.27002 131.276123 1787.25 133.086044 16798.820312 154.047333 1572.01001 177.112152 6410.490234 214.150238 1634.98999 223.600662 1566.290039 225.682281 1540.119995 276.269135 1679.390015 371.226776 4468.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016286999 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_217.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016286999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016286999 SCANS=7987 67.418068 1285.589966 74.006683 7574.890137 86.097099 31189.390625 91.054909 13950.049805 92.017197 2267.209961 92.547577 2029.359985 95.049637 7886.680176 97.908463 1441.530029 105.978447 1841.550049 107.049667 2443.02002 112.362556 1484.339966 119.049393 31603.0 120.011383 10563.480469 121.065514 2147.679932 122.027039 2624.76001 123.044296 47598.5 127.370079 1655.800049 132.102066 29619.839844 136.07576 162287.1875 144.013672 7498.439941 144.080917 1622.640015 144.997574 3264.830078 146.580475 1347.550049 147.043976 22184.539062 148.042892 4981.060059 164.001297 8379.299805 165.054657 142963.453125 177.999161 6365.529785 182.081177 127024.382812 188.193588 1374.089966 192.032516 21858.900391 194.047729 5876.220215 194.064407 1563.670044 205.99263 2311.100098 212.075058 3014.23999 214.091766 2737.389893 240.231094 2163.419922 267.00946 1728.910034 267.046356 2089.780029 268.263031 4572.419922 290.233734 1677.449951 317.835938 1559.560059 325.562317 1508.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016287001 PEPMASS=575.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-tyrosine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(38)36-31(33(39)35-28(2)34(40)41)27-29-23-25-30(37)26-24-29/h23-26,28,31,37H,3-22,27H2,1-2H3,(H,35,39)(H,36,38)(H,40,41)/t28-,31-/m0/s1 INCHIAUX=WWZBQXVYTZUEEE-IZEXYCQBSA-N PUBMED=AP_217.mzML:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287001 SCANS=7988 60.630001 1684.459961 70.145813 1699.160034 71.086327 4610.950195 74.097397 10896.80957 76.481773 1718.819946 77.746147 1764.900024 81.070473 2338.72998 85.065033 1625.599976 86.097031 2507.780029 86.980057 1810.310059 88.112694 31397.029297 96.781067 1822.650024 100.076363 3258.52002 105.070442 3442.72998 107.086327 2759.139893 119.085632 2330.060059 121.064293 2975.949951 121.101433 4359.629883 122.995483 1912.790039 132.101913 2116.889893 133.100876 2597.290039 137.096359 2411.060059 142.122787 3422.840088 143.084869 2994.840088 144.080414 10184.730469 145.101852 4510.649902 147.116455 2797.860107 149.096161 2333.840088 156.138672 6833.049805 157.100876 3952.97998 159.117126 4835.990234 161.106903 1965.619995 169.101532 2854.379883 170.153473 15352.540039 171.117081 3847.699951 173.133392 2913.679932 175.112 2551.320068 183.116516 6009.529785 184.075943 2211.790039 185.132172 3923.01001 192.834427 2068.860107 197.132492 4317.970215 197.876862 2011.98999 199.148727 9531.700195 201.771439 2027.72998 209.13269 5503.319824 211.148224 4777.540039 223.148514 4422.339844 225.163803 3431.600098 227.143234 7232.600098 228.232132 4084.659912 231.212936 2759.0 235.148972 6735.299805 239.177872 2917.459961 251.179382 2198.449951 253.156647 2503.72998 266.909882 2348.219971 267.413818 2551.76001 291.209991 3103.080078 291.671448 2118.97998 293.227051 5500.620117 314.248291 4974.129883 317.227844 10199.759766 335.236481 30603.880859 340.260834 4701.600098 353.24704 6657.470215 408.327301 11888.75 422.341919 45095.691406 426.337616 27897.140625 440.290375 4606.100098 440.352081 81145.65625 444.347168 3374.780029 458.363708 4566.350098 540.405396 30307.800781 557.426819 2491.73999 558.417908 3433.77002 561.610046 2222.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016287003 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287003 SCANS=7989 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016287005 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_217.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287005 SCANS=7990 51.274319 1407.650024 51.502151 1630.910034 55.01907 1795.26001 57.070679 1418.75 76.547447 1875.949951 84.081352 5304.109863 86.096817 10313.589844 91.054863 51317.378906 95.049713 22937.869141 107.049561 5658.52002 109.06501 2604.860107 118.065353 2714.679932 119.049431 127898.53125 120.946777 1876.780029 121.065079 6711.529785 123.044258 199572.375 130.086075 2387.719971 136.07576 634804.5625 137.060226 2443.060059 141.054428 1670.02002 142.086517 1686.959961 147.044037 99264.421875 158.026627 2277.290039 160.075516 2440.139893 165.054688 554451.25 172.075974 6361.379883 174.021576 2263.0 182.081192 557961.25 189.102921 2366.790039 200.07106 4299.330078 204.031601 3801.040039 217.095535 2219.310059 232.026764 3537.459961 247.043976 4399.009766 255.116776 1938.209961 289.119934 6265.049805 290.455719 2014.170044 299.104187 2037.079956 317.115753 21844.949219 346.174957 5188.049805 363.201202 7295.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016287008 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_217.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287008 SCANS=7991 54.28299 1190.689941 64.006493 1189.209961 69.070618 7278.569824 84.044991 3230.139893 86.097076 213497.0 98.267838 1298.189941 109.833359 1596.98999 112.039261 2357.540039 132.102036 215602.53125 140.034286 6754.97998 152.101715 1593.47998 158.044617 14698.980469 212.807556 1564.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016287010 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287010 SCANS=7992 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016287012 PEPMASS=591.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-histidine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C34H62N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(39)37-30(25-29-26-35-27-36-29)33(40)38-31(34(41)42)24-28(2)3/h26-28,30-31H,4-25H2,1-3H3,(H,35,36)(H,37,39)(H,38,40)(H,41,42)/t30-,31-/m0/s1 INCHIAUX=QUJXDIRKLKETTI-CONSDPRKSA-N PUBMED=AP_217.mzML:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287012 SCANS=7993 51.240051 1686.040039 58.066059 4763.060059 68.334312 2147.040039 71.849487 1865.75 72.081703 7021.220215 75.142807 1780.170044 84.045403 2756.810059 84.081497 23932.75 84.894447 2165.790039 92.554901 2196.969971 99.069107 2688.75 112.076286 26701.099609 112.112534 143937.171875 114.091904 4374.259766 129.138824 217628.4375 133.676849 2018.449951 150.780212 2091.570068 157.1026 2234.330078 169.100906 2755.199951 179.196884 2155.870117 185.133438 3093.919922 185.562866 2334.370117 194.774414 2151.370117 196.201843 2670.580078 197.92334 2061.48999 209.133286 2859.780029 223.148682 2342.449951 227.142975 2374.409912 249.659027 2398.909912 325.512177 2318.73999 410.309906 3107.689941 428.316315 50497.890625 446.32608 50271.199219 467.866516 2107.050049 499.389893 8798.379883 517.400208 156796.53125 573.472656 4106.620117 591.48468 304418.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016287014 PEPMASS=339.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_217.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287014 SCANS=7994 66.774841 1438.530029 70.131447 1645.040039 70.889267 1290.949951 71.086342 14690.360352 73.420937 1650.569946 74.024353 2131.51001 92.546623 3078.590088 95.060829 2002.319946 97.534019 1484.310059 99.080917 5043.620117 111.028923 1516.420044 120.011559 8493.969727 120.995773 14239.950195 122.027229 15451.599609 124.112373 4817.600098 136.086548 1637.849976 151.983353 24992.880859 153.999008 8807.570312 168.1017 4674.5 172.078735 3885.149902 177.99855 3907.340088 183.066727 1693.280029 185.077423 1587.290039 186.112717 3680.409912 195.026276 6712.319824 209.083435 9398.400391 210.072998 2647.120117 211.086716 2471.669922 211.532684 1664.410034 212.08963 4984.359863 218.084503 134613.796875 220.100143 13713.650391 222.075485 2790.300049 223.098358 20273.050781 224.084991 3278.149902 224.10582 40449.640625 225.09021 2653.040039 226.091644 14319.120117 236.090149 5746.660156 237.100266 9375.950195 238.106537 16333.44043 240.085693 3176.179932 241.007172 2992.659912 241.031097 40884.960938 248.089798 3652.689941 251.101105 3539.320068 253.116577 2481.659912 254.09938 3920.959961 255.094574 1630.130005 264.109955 3003.189941 265.092041 4459.359863 265.117157 6655.120117 266.101074 8755.209961 271.268524 1700.819946 275.101166 2055.27002 281.112061 2234.330078 282.119507 6219.77002 283.126923 7041.879883 293.110718 7811.649902 293.14093 3333.110107 295.126831 2676.590088 303.096497 3334.379883 310.118469 2108.060059 311.085144 6778.009766 311.121399 13371.129883 311.151306 3221.580078 321.106018 17635.539062 339.116638 564821.125 339.17749 81273.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016287016 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287016 SCANS=7995 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016287018 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287018 SCANS=7996 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016287020 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)31-22-19-20-25(31)28(35)30-24(29(36)37)23-27(33)34/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,35)(H,33,34)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=XRNPCBFZBBNJQJ-PLKMIOEASA-N PUBMED=AP_217.mzML:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287020 SCANS=7997 63.16917 1940.530029 72.081558 17725.560547 74.276978 1930.199951 92.547729 2317.570068 95.08596 3000.22998 118.086739 23213.810547 121.964394 2011.119995 149.191757 1858.800049 157.100967 3751.100098 159.11763 2099.810059 163.483414 1873.420044 169.101303 2613.570068 171.116379 2550.389893 175.113556 2288.939941 183.115753 4400.410156 187.112793 2489.889893 192.796463 2471.290039 195.117859 2153.129883 199.148239 5802.410156 209.13208 15576.330078 211.148682 4196.779785 220.336594 1791.619995 221.132782 2164.72998 223.147675 2032.579956 225.128754 2343.199951 225.164032 3115.030029 227.143188 10412.919922 227.162201 2329.26001 235.148453 10231.709961 237.16301 2286.949951 239.142303 2267.969971 244.715179 1882.550049 253.158752 5693.970215 267.174469 2425.350098 275.178345 3712.959961 281.437836 1915.780029 293.187775 2812.310059 317.22644 20242.599609 335.23645 48497.789062 353.247559 13419.990234 371.258362 2072.290039 424.319519 7504.370117 442.33139 9678.200195 452.315399 17448.289062 466.601959 2045.430054 470.326599 37503.589844 488.337067 47140.820312 506.343506 8112.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287022 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_217.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287022 SCANS=7998 54.28299 1190.689941 64.006493 1189.209961 69.070618 7278.569824 84.044991 3230.139893 86.097076 213497.0 98.267838 1298.189941 109.833359 1596.98999 112.039261 2357.540039 132.102036 215602.53125 140.034286 6754.97998 152.101715 1593.47998 158.044617 14698.980469 212.807556 1564.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016287024 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287024 SCANS=7999 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287026 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287026 SCANS=8000 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287029 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_217.mzML:scan:3553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287029 SCANS=8001 69.070763 3676.040039 72.045097 9272.5 73.733978 1877.449951 74.097267 17042.179688 81.070518 3692.939941 84.120033 2008.0 85.335747 2037.75 91.553543 2199.399902 95.086288 3137.350098 100.076233 31558.460938 109.10157 3008.080078 123.117287 2934.5 128.106918 2236.840088 142.122925 9513.69043 151.264816 2135.350098 156.138947 5784.149902 170.154465 4916.689941 212.201141 3907.699951 226.215851 3676.01001 242.247284 3023.070068 255.934662 2473.379883 280.181854 2233.040039 336.325958 192956.34375 350.341583 6279.669922 351.393005 2544.689941 410.535126 2330.01001 435.737122 2834.530029 501.053131 2480.350098 681.371948 2527.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016287031 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_217.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287031 SCANS=8002 51.274319 1407.650024 51.502151 1630.910034 55.01907 1795.26001 57.070679 1418.75 76.547447 1875.949951 84.081352 5304.109863 86.096817 10313.589844 91.054863 51317.378906 95.049713 22937.869141 107.049561 5658.52002 109.06501 2604.860107 118.065353 2714.679932 119.049431 127898.53125 120.946777 1876.780029 121.065079 6711.529785 123.044258 199572.375 130.086075 2387.719971 136.07576 634804.5625 137.060226 2443.060059 141.054428 1670.02002 142.086517 1686.959961 147.044037 99264.421875 158.026627 2277.290039 160.075516 2440.139893 165.054688 554451.25 172.075974 6361.379883 174.021576 2263.0 182.081192 557961.25 189.102921 2366.790039 200.07106 4299.330078 204.031601 3801.040039 217.095535 2219.310059 232.026764 3537.459961 247.043976 4399.009766 255.116776 1938.209961 289.119934 6265.049805 290.455719 2014.170044 299.104187 2037.079956 317.115753 21844.949219 346.174957 5188.049805 363.201202 7295.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016287033 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287033 SCANS=8003 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287035 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287035 SCANS=8004 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287037 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287037 SCANS=8005 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287039 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287039 SCANS=8006 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287041 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_217.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287041 SCANS=8007 51.31781 1054.099976 52.456871 1274.849976 55.018871 2219.48999 66.739502 1305.790039 73.55043 1356.23999 87.044739 15632.860352 90.977249 1731.579956 92.639381 1572.949951 103.61721 1349.060059 106.065773 4348.509766 114.785889 1587.300049 115.039352 12759.30957 115.07576 9180.459961 118.065598 1977.26001 120.044708 24187.769531 121.065193 4564.359863 130.065338 50137.601562 133.049347 3150.389893 134.81604 1341.609985 138.091721 2399.340088 138.368713 1347.400024 143.070465 61953.878906 144.044907 2677.830078 144.080933 25731.919922 146.059372 1634.880005 148.07576 110824.09375 154.064941 4123.040039 155.058777 1745.400024 158.060089 70037.007812 162.09137 84892.109375 172.075714 48600.648438 176.070435 2815.800049 190.086365 100285.84375 200.051865 1749.109985 200.070648 58361.800781 218.081192 165110.40625 234.959976 3080.040039 236.127869 6043.549805 236.164993 2783.129883 246.112381 4747.410156 264.124268 1793.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016287043 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287043 SCANS=8008 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016287045 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-aspartate_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)O INCHI=InChI=1S/C11H16N2O6/c1-2-3-4-8(14)13-7(5-9(15)16)11(19)12-6-10(17)18/h3-4,7H,2,5-6H2,1H3,(H,12,19)(H,13,14)(H,15,16)(H,17,18)/p-1/b4-3+/t7-/m0/s1 INCHIAUX=CCRMKZRLKVIENL-SDLBARTOSA-M PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287045 SCANS=8009 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016287047 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_217.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287047 SCANS=8010 54.28299 1190.689941 64.006493 1189.209961 69.070618 7278.569824 84.044991 3230.139893 86.097076 213497.0 98.267838 1298.189941 109.833359 1596.98999 112.039261 2357.540039 132.102036 215602.53125 140.034286 6754.97998 152.101715 1593.47998 158.044617 14698.980469 212.807556 1564.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016287049 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(2)10(18)13-7(3-4-8(14)15)11(19)12-5-9(16)17/h7H,1,3-5H2,2H3,(H,12,19)(H,13,18)(H,14,15)(H,16,17)/p-1/t7-/m0/s1 INCHIAUX=BUEMCCPVVBSGJM-ZETCQYMHSA-M PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287049 SCANS=8011 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016287051 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)22-13-8-11-17(22)19(24)21-16(20(25)26)14-15-9-6-4-7-10-15/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=DQORURXXOAAQJN-IRXDYDNUSA-N PUBMED=AP_217.mzML:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287051 SCANS=8012 50.440708 1247.430054 57.179428 1310.280029 60.940941 1417.560059 78.485573 1324.550049 90.977211 15359.660156 93.070267 2615.75 97.349503 1870.209961 103.054741 7328.209961 105.070908 1659.25 119.073158 5837.470215 120.081047 82816.882812 120.324806 1592.880005 121.065041 56533.328125 131.085907 4202.640137 138.091232 18038.009766 146.060211 11840.5 148.112198 27015.589844 148.391129 1765.930054 164.07103 4468.629883 192.101883 103312.3125 220.934418 17537.589844 222.227905 1509.199951 222.790741 1846.140015 287.11673 1646.599976 288.923615 3409.370117 311.140259 1883.359985 314.143341 1571.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287054 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287054 SCANS=8013 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016287056 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_217.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287056 SCANS=8014 51.023949 1678.339966 51.521591 1332.869995 66.658234 1749.280029 73.096733 1723.829956 75.700394 1891.630005 75.80014 1825.219971 76.377182 1732.099976 77.039436 2912.189941 78.074387 1765.170044 79.054977 7902.169922 82.613823 1460.949951 82.818024 1543.719971 84.393448 1760.23999 90.844521 2162.449951 91.054802 9653.269531 91.511726 1729.140015 93.070549 13128.790039 95.049789 6891.109863 103.054703 88754.296875 107.049507 24198.919922 108.320847 1761.780029 109.418053 1784.890015 111.582047 1684.180054 120.081078 1896906.875 121.065407 2224.469971 131.049194 54457.480469 148.075867 2607.790039 149.059799 46977.71875 166.086304 1132190.375 176.847092 1835.219971 199.81752 1768.910034 233.338486 1994.939941 291.462067 1819.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016287058 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_217.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287058 SCANS=8015 52.803909 1090.01001 54.03204 1103.959961 70.605927 1349.630005 106.851219 1488.0 124.305817 1485.410034 126.921494 1583.640015 131.562317 1726.969971 188.068268 56499.210938 274.035217 1487.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016287060 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287060 SCANS=8016 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016287062 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287062 SCANS=8017 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016287064 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287064 SCANS=8018 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016287066 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_217.mzML:scan:3553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287066 SCANS=8019 69.070763 3676.040039 72.045097 9272.5 73.733978 1877.449951 74.097267 17042.179688 81.070518 3692.939941 84.120033 2008.0 85.335747 2037.75 91.553543 2199.399902 95.086288 3137.350098 100.076233 31558.460938 109.10157 3008.080078 123.117287 2934.5 128.106918 2236.840088 142.122925 9513.69043 151.264816 2135.350098 156.138947 5784.149902 170.154465 4916.689941 212.201141 3907.699951 226.215851 3676.01001 242.247284 3023.070068 255.934662 2473.379883 280.181854 2233.040039 336.325958 192956.34375 350.341583 6279.669922 351.393005 2544.689941 410.535126 2330.01001 435.737122 2834.530029 501.053131 2480.350098 681.371948 2527.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016287068 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287068 SCANS=8020 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287070 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287070 SCANS=8021 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287073 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(28(34)35)23-27(33)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,34,35)(H,36,37)/p-1/b10-9-/t24-,25-/m0/s1 INCHIAUX=HFLKDUIEQLKAIY-PLKMIOEASA-M PUBMED=AP_217.mzML:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287073 SCANS=8022 63.16917 1940.530029 72.081558 17725.560547 74.276978 1930.199951 92.547729 2317.570068 95.08596 3000.22998 118.086739 23213.810547 121.964394 2011.119995 149.191757 1858.800049 157.100967 3751.100098 159.11763 2099.810059 163.483414 1873.420044 169.101303 2613.570068 171.116379 2550.389893 175.113556 2288.939941 183.115753 4400.410156 187.112793 2489.889893 192.796463 2471.290039 195.117859 2153.129883 199.148239 5802.410156 209.13208 15576.330078 211.148682 4196.779785 220.336594 1791.619995 221.132782 2164.72998 223.147675 2032.579956 225.128754 2343.199951 225.164032 3115.030029 227.143188 10412.919922 227.162201 2329.26001 235.148453 10231.709961 237.16301 2286.949951 239.142303 2267.969971 244.715179 1882.550049 253.158752 5693.970215 267.174469 2425.350098 275.178345 3712.959961 281.437836 1915.780029 293.187775 2812.310059 317.22644 20242.599609 335.23645 48497.789062 353.247559 13419.990234 371.258362 2072.290039 424.319519 7504.370117 442.33139 9678.200195 452.315399 17448.289062 466.601959 2045.430054 470.326599 37503.589844 488.337067 47140.820312 506.343506 8112.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287075 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287075 SCANS=8023 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287077 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287077 SCANS=8024 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287079 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_217.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287079 SCANS=8025 67.418068 1285.589966 74.006683 7574.890137 86.097099 31189.390625 91.054909 13950.049805 92.017197 2267.209961 92.547577 2029.359985 95.049637 7886.680176 97.908463 1441.530029 105.978447 1841.550049 107.049667 2443.02002 112.362556 1484.339966 119.049393 31603.0 120.011383 10563.480469 121.065514 2147.679932 122.027039 2624.76001 123.044296 47598.5 127.370079 1655.800049 132.102066 29619.839844 136.07576 162287.1875 144.013672 7498.439941 144.080917 1622.640015 144.997574 3264.830078 146.580475 1347.550049 147.043976 22184.539062 148.042892 4981.060059 164.001297 8379.299805 165.054657 142963.453125 177.999161 6365.529785 182.081177 127024.382812 188.193588 1374.089966 192.032516 21858.900391 194.047729 5876.220215 194.064407 1563.670044 205.99263 2311.100098 212.075058 3014.23999 214.091766 2737.389893 240.231094 2163.419922 267.00946 1728.910034 267.046356 2089.780029 268.263031 4572.419922 290.233734 1677.449951 317.835938 1559.560059 325.562317 1508.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016287082 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_217.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287082 SCANS=8026 53.06921 1334.670044 53.984039 1171.410034 54.402519 1097.410034 56.050331 3859.389893 61.011429 2647.469971 74.518311 1225.859985 79.34317 1331.949951 85.352867 1323.150024 86.097107 4642.399902 87.795609 1348.780029 101.061867 1404.619995 102.055313 3620.969971 104.053192 23361.429688 133.031876 25536.949219 134.818985 1429.689941 150.058411 62060.359375 152.101166 6334.009766 168.058578 2384.72998 185.764725 1477.449951 186.068649 2640.02002 238.038528 4536.430176 256.049316 7181.52002 266.033417 3205.459961 306.454224 1414.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016287084 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(28(34)35)23-27(33)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,34,35)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=HFLKDUIEQLKAIY-PLKMIOEASA-N PUBMED=AP_217.mzML:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287084 SCANS=8027 63.16917 1940.530029 72.081558 17725.560547 74.276978 1930.199951 92.547729 2317.570068 95.08596 3000.22998 118.086739 23213.810547 121.964394 2011.119995 149.191757 1858.800049 157.100967 3751.100098 159.11763 2099.810059 163.483414 1873.420044 169.101303 2613.570068 171.116379 2550.389893 175.113556 2288.939941 183.115753 4400.410156 187.112793 2489.889893 192.796463 2471.290039 195.117859 2153.129883 199.148239 5802.410156 209.13208 15576.330078 211.148682 4196.779785 220.336594 1791.619995 221.132782 2164.72998 223.147675 2032.579956 225.128754 2343.199951 225.164032 3115.030029 227.143188 10412.919922 227.162201 2329.26001 235.148453 10231.709961 237.16301 2286.949951 239.142303 2267.969971 244.715179 1882.550049 253.158752 5693.970215 267.174469 2425.350098 275.178345 3712.959961 281.437836 1915.780029 293.187775 2812.310059 317.22644 20242.599609 335.23645 48497.789062 353.247559 13419.990234 371.258362 2072.290039 424.319519 7504.370117 442.33139 9678.200195 452.315399 17448.289062 466.601959 2045.430054 470.326599 37503.589844 488.337067 47140.820312 506.343506 8112.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287086 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287086 SCANS=8028 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016287088 PEPMASS=339.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_217.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287088 SCANS=8029 66.774841 1438.530029 70.131447 1645.040039 70.889267 1290.949951 71.086342 14690.360352 73.420937 1650.569946 74.024353 2131.51001 92.546623 3078.590088 95.060829 2002.319946 97.534019 1484.310059 99.080917 5043.620117 111.028923 1516.420044 120.011559 8493.969727 120.995773 14239.950195 122.027229 15451.599609 124.112373 4817.600098 136.086548 1637.849976 151.983353 24992.880859 153.999008 8807.570312 168.1017 4674.5 172.078735 3885.149902 177.99855 3907.340088 183.066727 1693.280029 185.077423 1587.290039 186.112717 3680.409912 195.026276 6712.319824 209.083435 9398.400391 210.072998 2647.120117 211.086716 2471.669922 211.532684 1664.410034 212.08963 4984.359863 218.084503 134613.796875 220.100143 13713.650391 222.075485 2790.300049 223.098358 20273.050781 224.084991 3278.149902 224.10582 40449.640625 225.09021 2653.040039 226.091644 14319.120117 236.090149 5746.660156 237.100266 9375.950195 238.106537 16333.44043 240.085693 3176.179932 241.007172 2992.659912 241.031097 40884.960938 248.089798 3652.689941 251.101105 3539.320068 253.116577 2481.659912 254.09938 3920.959961 255.094574 1630.130005 264.109955 3003.189941 265.092041 4459.359863 265.117157 6655.120117 266.101074 8755.209961 271.268524 1700.819946 275.101166 2055.27002 281.112061 2234.330078 282.119507 6219.77002 283.126923 7041.879883 293.110718 7811.649902 293.14093 3333.110107 295.126831 2676.590088 303.096497 3334.379883 310.118469 2108.060059 311.085144 6778.009766 311.121399 13371.129883 311.151306 3221.580078 321.106018 17635.539062 339.116638 564821.125 339.17749 81273.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016287090 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_217.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287090 SCANS=8030 53.06921 1334.670044 53.984039 1171.410034 54.402519 1097.410034 56.050331 3859.389893 61.011429 2647.469971 74.518311 1225.859985 79.34317 1331.949951 85.352867 1323.150024 86.097107 4642.399902 87.795609 1348.780029 101.061867 1404.619995 102.055313 3620.969971 104.053192 23361.429688 133.031876 25536.949219 134.818985 1429.689941 150.058411 62060.359375 152.101166 6334.009766 168.058578 2384.72998 185.764725 1477.449951 186.068649 2640.02002 238.038528 4536.430176 256.049316 7181.52002 266.033417 3205.459961 306.454224 1414.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016287092 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_217.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287092 SCANS=8031 53.06921 1334.670044 53.984039 1171.410034 54.402519 1097.410034 56.050331 3859.389893 61.011429 2647.469971 74.518311 1225.859985 79.34317 1331.949951 85.352867 1323.150024 86.097107 4642.399902 87.795609 1348.780029 101.061867 1404.619995 102.055313 3620.969971 104.053192 23361.429688 133.031876 25536.949219 134.818985 1429.689941 150.058411 62060.359375 152.101166 6334.009766 168.058578 2384.72998 185.764725 1477.449951 186.068649 2640.02002 238.038528 4536.430176 256.049316 7181.52002 266.033417 3205.459961 306.454224 1414.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016287095 PEPMASS=591.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-leucine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C34H62N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(39)37-30(24-28(2)3)33(40)38-31(34(41)42)25-29-26-35-27-36-29/h26-28,30-31H,4-25H2,1-3H3,(H,35,36)(H,37,39)(H,38,40)(H,41,42)/t30-,31-/m0/s1 INCHIAUX=ZCBFPPSYQUZVNS-CONSDPRKSA-N PUBMED=AP_217.mzML:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287095 SCANS=8032 51.240051 1686.040039 58.066059 4763.060059 68.334312 2147.040039 71.849487 1865.75 72.081703 7021.220215 75.142807 1780.170044 84.045403 2756.810059 84.081497 23932.75 84.894447 2165.790039 92.554901 2196.969971 99.069107 2688.75 112.076286 26701.099609 112.112534 143937.171875 114.091904 4374.259766 129.138824 217628.4375 133.676849 2018.449951 150.780212 2091.570068 157.1026 2234.330078 169.100906 2755.199951 179.196884 2155.870117 185.133438 3093.919922 185.562866 2334.370117 194.774414 2151.370117 196.201843 2670.580078 197.92334 2061.48999 209.133286 2859.780029 223.148682 2342.449951 227.142975 2374.409912 249.659027 2398.909912 325.512177 2318.73999 410.309906 3107.689941 428.316315 50497.890625 446.32608 50271.199219 467.866516 2107.050049 499.389893 8798.379883 517.400208 156796.53125 573.472656 4106.620117 591.48468 304418.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016287097 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_217.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287097 SCANS=8033 54.28299 1190.689941 64.006493 1189.209961 69.070618 7278.569824 84.044991 3230.139893 86.097076 213497.0 98.267838 1298.189941 109.833359 1596.98999 112.039261 2357.540039 132.102036 215602.53125 140.034286 6754.97998 152.101715 1593.47998 158.044617 14698.980469 212.807556 1564.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016287099 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(15-11(16)5-6-20-4)12(17)14-9(3)13(18)19/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=ZYDANUUPVLIHDL-UWVGGRQHSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287099 SCANS=8034 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016287101 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_217.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287101 SCANS=8035 67.418068 1285.589966 74.006683 7574.890137 86.097099 31189.390625 91.054909 13950.049805 92.017197 2267.209961 92.547577 2029.359985 95.049637 7886.680176 97.908463 1441.530029 105.978447 1841.550049 107.049667 2443.02002 112.362556 1484.339966 119.049393 31603.0 120.011383 10563.480469 121.065514 2147.679932 122.027039 2624.76001 123.044296 47598.5 127.370079 1655.800049 132.102066 29619.839844 136.07576 162287.1875 144.013672 7498.439941 144.080917 1622.640015 144.997574 3264.830078 146.580475 1347.550049 147.043976 22184.539062 148.042892 4981.060059 164.001297 8379.299805 165.054657 142963.453125 177.999161 6365.529785 182.081177 127024.382812 188.193588 1374.089966 192.032516 21858.900391 194.047729 5876.220215 194.064407 1563.670044 205.99263 2311.100098 212.075058 3014.23999 214.091766 2737.389893 240.231094 2163.419922 267.00946 1728.910034 267.046356 2089.780029 268.263031 4572.419922 290.233734 1677.449951 317.835938 1559.560059 325.562317 1508.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016287103 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-aspartate_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(=O)NCC(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-2-3-4-8(14)13-7(11(18)19)5-9(15)12-6-10(16)17/h3-4,7H,2,5-6H2,1H3,(H,12,15)(H,13,14)(H,16,17)(H,18,19)/p-1/b4-3+/t7-/m0/s1 INCHIAUX=DSPJCDZUUOUXMP-SDLBARTOSA-M PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287103 SCANS=8036 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016287105 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287105 SCANS=8037 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016287107 PEPMASS=521.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-isoleucine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H56N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h12-13,26-27,29H,4-11,14-25H2,1-3H3,(H,32,35)(H,36,37)/b13-12-/t26-,27-,29-/m0/s1 INCHIAUX=UONGOBZVTWXFBQ-GEONEBJISA-N PUBMED=AP_217.mzML:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287107 SCANS=8038 53.50877 1572.459961 71.086411 18684.660156 78.851379 1894.400024 81.070518 3989.080078 83.086067 2658.689941 85.065224 4044.090088 86.097099 23716.429688 88.112747 146372.40625 89.059883 1930.209961 92.54657 4867.959961 93.070457 8623.070312 95.085953 10108.030273 105.070236 8299.929688 107.0858 6892.180176 109.101677 4030.810059 119.085762 12309.120117 121.101578 9012.25 126.127853 7970.25 129.069565 2328.76001 131.085709 9091.0 133.101151 7800.209961 135.116852 3958.419922 137.095963 2107.179932 142.123077 6550.640137 143.085541 17685.730469 145.101151 19416.279297 146.441452 2368.209961 147.080978 2866.939941 147.11702 7924.330078 155.086197 9739.839844 156.138428 4779.890137 157.101257 27469.25 157.272705 1971.75 159.116943 9588.959961 161.097046 3400.090088 161.132187 3035.639893 163.111496 2861.27002 167.085953 2223.699951 168.092072 2350.370117 169.101135 18905.519531 170.153992 73734.382812 171.116745 14542.120117 173.13269 4941.459961 175.111588 8928.5 177.127914 2319.949951 181.101318 4976.680176 183.116821 25604.509766 184.170044 2996.5 185.09642 10995.160156 185.132507 22213.419922 187.111984 3934.320068 187.147095 2480.080078 189.127487 2402.219971 191.143173 2357.280029 193.102142 2751.129883 194.108749 2398.209961 195.117126 5817.22998 196.125626 4350.109863 197.13266 18480.240234 199.148315 24556.509766 201.350128 2073.439941 207.116272 3359.860107 209.132507 28696.810547 210.140366 2272.939941 210.185822 3465.72998 211.147903 14706.330078 213.16394 5504.350098 215.14299 3705.899902 216.996857 2089.02002 221.133453 4822.370117 223.14769 14141.959961 225.12796 7972.490234 225.163681 28240.599609 225.917221 2122.040039 227.142929 49251.328125 229.158997 5117.149902 233.131287 2735.580078 235.148148 24283.900391 236.199951 2386.889893 237.164413 9088.910156 239.143921 2953.969971 239.180206 7778.709961 241.158112 6277.589844 243.137604 3319.22998 249.164337 6524.330078 251.179688 5711.439941 253.158676 20076.599609 255.174332 4481.990234 261.164673 5321.819824 262.216431 3147.300049 263.180878 4131.0 265.196289 3437.060059 267.17453 6134.680176 275.179535 7378.5 275.906769 2397.120117 279.175018 6321.450195 291.211487 7341.72998 293.189545 8516.219727 293.226624 15428.610352 302.24707 4869.919922 307.243439 5170.290039 311.237213 4166.72998 314.247894 18963.580078 317.22641 47132.109375 328.264008 4209.439941 335.236816 115290.726562 340.263153 24688.660156 353.247131 31269.189453 354.277924 3938.909912 366.276093 3185.179932 414.591309 2425.129883 422.341797 175304.1875 440.352448 233127.09375 458.362793 364819.25 476.373444 59540.199219 521.357971 2371.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287109 PEPMASS=388.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-serine_L-arginine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H33N5O5/c1-2-3-4-5-6-9-14(24)21-13(11-23)15(25)22-12(16(26)27)8-7-10-20-17(18)19/h12-13,23H,2-11H2,1H3,(H,21,24)(H,22,25)(H,26,27)(H4,18,19,20)/t12-,13-/m0/s1 INCHIAUX=MKCFQSWFEFDJIF-STQMWFEESA-N PUBMED=AP_217.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287109 SCANS=8039 53.57394 1226.339966 57.063702 1153.98999 58.510109 1274.420044 64.004044 1239.420044 89.060387 16791.740234 92.547096 1575.599976 100.814774 1483.27002 131.276123 1787.25 133.086044 16798.820312 154.047333 1572.01001 177.112152 6410.490234 214.150238 1634.98999 223.600662 1566.290039 225.682281 1540.119995 276.269135 1679.390015 371.226776 4468.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016287111 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_217.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287111 SCANS=8040 53.06921 1334.670044 53.984039 1171.410034 54.402519 1097.410034 56.050331 3859.389893 61.011429 2647.469971 74.518311 1225.859985 79.34317 1331.949951 85.352867 1323.150024 86.097107 4642.399902 87.795609 1348.780029 101.061867 1404.619995 102.055313 3620.969971 104.053192 23361.429688 133.031876 25536.949219 134.818985 1429.689941 150.058411 62060.359375 152.101166 6334.009766 168.058578 2384.72998 185.764725 1477.449951 186.068649 2640.02002 238.038528 4536.430176 256.049316 7181.52002 266.033417 3205.459961 306.454224 1414.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016287114 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_217.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287114 SCANS=8041 67.418068 1285.589966 74.006683 7574.890137 86.097099 31189.390625 91.054909 13950.049805 92.017197 2267.209961 92.547577 2029.359985 95.049637 7886.680176 97.908463 1441.530029 105.978447 1841.550049 107.049667 2443.02002 112.362556 1484.339966 119.049393 31603.0 120.011383 10563.480469 121.065514 2147.679932 122.027039 2624.76001 123.044296 47598.5 127.370079 1655.800049 132.102066 29619.839844 136.07576 162287.1875 144.013672 7498.439941 144.080917 1622.640015 144.997574 3264.830078 146.580475 1347.550049 147.043976 22184.539062 148.042892 4981.060059 164.001297 8379.299805 165.054657 142963.453125 177.999161 6365.529785 182.081177 127024.382812 188.193588 1374.089966 192.032516 21858.900391 194.047729 5876.220215 194.064407 1563.670044 205.99263 2311.100098 212.075058 3014.23999 214.091766 2737.389893 240.231094 2163.419922 267.00946 1728.910034 267.046356 2089.780029 268.263031 4572.419922 290.233734 1677.449951 317.835938 1559.560059 325.562317 1508.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016287115 PEPMASS=679.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tryptophan_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C40H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-38(45)42-36(29-32-30-41-35-22-20-19-21-34(32)35)39(46)43-37(40(47)48)28-31-24-26-33(44)27-25-31/h19-22,24-27,30,36-37,41,44H,2-18,23,28-29H2,1H3,(H,42,45)(H,43,46)(H,47,48)/t36-,37-/m0/s1 INCHIAUX=MJBLLEZGYFLEPM-BCRBLDSWSA-N PUBMED=AP_217.mzML:scan:3047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287115 SCANS=8042 50.39904 1816.23999 66.096519 1927.75 71.086288 5058.899902 86.096832 8423.490234 88.112793 44380.019531 93.070267 3706.52002 94.476196 2221.5 95.08596 2491.75 103.513283 1977.76001 105.070236 5693.75 107.085732 2512.449951 109.001778 2444.560059 111.521896 2096.449951 119.085716 5620.680176 121.10144 2662.459961 131.085281 2258.560059 132.102005 3581.97998 133.101242 4094.370117 143.085938 2834.02002 144.080811 116821.960938 145.084259 8412.709961 145.101059 8830.610352 155.085892 2601.02002 157.101501 9058.490234 159.117401 6792.919922 160.106415 2225.949951 161.107544 13796.509766 169.101089 5844.569824 170.153885 19431.630859 171.116623 4793.72998 175.111755 2585.899902 181.100662 3068.949951 183.117279 9932.370117 185.096848 4498.930176 185.132523 6337.709961 197.132568 7201.899902 199.148087 11798.370117 205.101151 3321.169922 209.132492 15615.410156 211.149155 6106.930176 223.149185 4972.080078 225.126968 3746.379883 225.164688 7044.97998 227.142532 17111.330078 235.148163 8275.959961 241.159271 2963.070068 249.162231 2843.51001 251.179535 3727.090088 253.159561 4498.089844 255.009003 2309.639893 257.072937 2407.27002 267.175323 2974.820068 289.58902 2427.639893 291.20932 3722.72998 293.225769 4517.700195 314.248047 6349.22998 317.225586 21981.400391 319.06131 2515.550049 335.236847 51052.929688 336.240082 3575.290039 340.263611 5772.859863 353.247406 7564.390137 422.341309 70749.148438 439.280762 4992.169922 440.352264 210577.71875 441.885193 2728.669922 458.363342 39850.648438 495.336243 9355.459961 496.338409 5440.040039 513.346619 34680.621094 514.351624 10964.75 531.360229 4677.089844 543.328552 14480.580078 616.415955 10024.259766 644.444336 17888.630859 662.447754 3516.949951 679.496582 8003.169922 707.969727 2866.090088 END IONS BEGIN IONS TITLE=CCMSLIB00016287117 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_217.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287117 SCANS=8043 51.02393 1731.680054 53.03957 2369.959961 55.231571 1639.189941 57.05994 1758.51001 57.707218 1726.650024 62.734459 1571.47998 65.039597 2381.350098 67.797256 1621.290039 73.443329 1736.030029 77.039597 5405.339844 81.887459 1480.150024 86.604881 1730.310059 91.054863 51858.789062 93.070488 128652.390625 95.049751 21194.650391 103.054718 79849.4375 105.045357 6533.790039 105.069771 1797.72998 107.049637 3310.939941 111.3125 1766.180054 119.049217 9427.900391 121.065117 1891699.375 125.84198 1911.579956 126.572578 1924.359985 135.044189 8629.290039 136.076355 3422.310059 146.060196 33979.328125 147.044464 8989.94043 149.096252 95692.171875 163.062637 5133.189941 163.075745 1975.51001 164.070618 810761.0 165.054672 44609.070312 174.06488 1958.540039 174.091599 2378.969971 175.075912 1743.339966 187.52037 1835.540039 192.101913 75621.101562 193.086029 223021.84375 198.186172 2251.060059 208.060516 137887.734375 226.071533 8460.919922 236.091751 1336306.125 238.144135 2479.030029 254.101913 10572.669922 282.133362 34014.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016287120 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_217.mzML:scan:2890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287120 SCANS=8044 58.038078 1391.689941 63.890282 1257.800049 69.070618 2825.169922 89.060364 7475.759766 95.191116 1647.640015 98.984703 3713.959961 110.395523 1284.329956 124.386276 1191.030029 128.049561 2343.820068 133.086166 11973.700195 143.060532 2399.939941 144.044525 75551.359375 146.059616 7654.330078 162.054749 2823.540039 169.496536 1436.23999 171.055603 5145.77002 174.055038 5527.080078 177.112534 1543.359985 187.050262 18005.980469 199.050308 154870.1875 217.060654 3511.209961 240.231537 4356.259766 241.235764 13386.599609 255.112778 20524.720703 266.113586 1683.5 272.138977 2596.77002 298.118622 36374.71875 298.152802 2245.850098 327.2005 2547.0 END IONS BEGIN IONS TITLE=CCMSLIB00016287122 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/p-1/b10-9-/t24-,25-/m0/s1 INCHIAUX=YPVBQVOWVBRJEF-PLKMIOEASA-M PUBMED=AP_217.mzML:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287122 SCANS=8045 63.16917 1940.530029 72.081558 17725.560547 74.276978 1930.199951 92.547729 2317.570068 95.08596 3000.22998 118.086739 23213.810547 121.964394 2011.119995 149.191757 1858.800049 157.100967 3751.100098 159.11763 2099.810059 163.483414 1873.420044 169.101303 2613.570068 171.116379 2550.389893 175.113556 2288.939941 183.115753 4400.410156 187.112793 2489.889893 192.796463 2471.290039 195.117859 2153.129883 199.148239 5802.410156 209.13208 15576.330078 211.148682 4196.779785 220.336594 1791.619995 221.132782 2164.72998 223.147675 2032.579956 225.128754 2343.199951 225.164032 3115.030029 227.143188 10412.919922 227.162201 2329.26001 235.148453 10231.709961 237.16301 2286.949951 239.142303 2267.969971 244.715179 1882.550049 253.158752 5693.970215 267.174469 2425.350098 275.178345 3712.959961 281.437836 1915.780029 293.187775 2812.310059 317.22644 20242.599609 335.23645 48497.789062 353.247559 13419.990234 371.258362 2072.290039 424.319519 7504.370117 442.33139 9678.200195 452.315399 17448.289062 466.601959 2045.430054 470.326599 37503.589844 488.337067 47140.820312 506.343506 8112.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287124 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_217.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287124 SCANS=8046 53.06921 1334.670044 53.984039 1171.410034 54.402519 1097.410034 56.050331 3859.389893 61.011429 2647.469971 74.518311 1225.859985 79.34317 1331.949951 85.352867 1323.150024 86.097107 4642.399902 87.795609 1348.780029 101.061867 1404.619995 102.055313 3620.969971 104.053192 23361.429688 133.031876 25536.949219 134.818985 1429.689941 150.058411 62060.359375 152.101166 6334.009766 168.058578 2384.72998 185.764725 1477.449951 186.068649 2640.02002 238.038528 4536.430176 256.049316 7181.52002 266.033417 3205.459961 306.454224 1414.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016287126 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_217.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287126 SCANS=8047 51.023949 1678.339966 51.521591 1332.869995 66.658234 1749.280029 73.096733 1723.829956 75.700394 1891.630005 75.80014 1825.219971 76.377182 1732.099976 77.039436 2912.189941 78.074387 1765.170044 79.054977 7902.169922 82.613823 1460.949951 82.818024 1543.719971 84.393448 1760.23999 90.844521 2162.449951 91.054802 9653.269531 91.511726 1729.140015 93.070549 13128.790039 95.049789 6891.109863 103.054703 88754.296875 107.049507 24198.919922 108.320847 1761.780029 109.418053 1784.890015 111.582047 1684.180054 120.081078 1896906.875 121.065407 2224.469971 131.049194 54457.480469 148.075867 2607.790039 149.059799 46977.71875 166.086304 1132190.375 176.847092 1835.219971 199.81752 1768.910034 233.338486 1994.939941 291.462067 1819.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016287128 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_217.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287128 SCANS=8048 52.803909 1090.01001 54.03204 1103.959961 70.605927 1349.630005 106.851219 1488.0 124.305817 1485.410034 126.921494 1583.640015 131.562317 1726.969971 188.068268 56499.210938 274.035217 1487.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016287130 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287130 SCANS=8049 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287132 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287132 SCANS=8050 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287134 PEPMASS=563.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O6/c1-4-5-6-13-16-26(35)17-14-11-9-7-8-10-12-15-18-29(37)33-28(23-25-19-21-27(36)22-20-25)31(38)34-30(24(2)3)32(39)40/h19-22,24,26,28,30,35-36H,4-18,23H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t26?,28-,30-/m0/s1 INCHIAUX=WIZFNNAPKWYSQM-VXVPTFAUSA-N PUBMED=AP_217.mzML:scan:2601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287134 SCANS=8051 50.70219 1700.640015 58.691711 1496.22998 59.901459 1527.400024 64.092934 1862.430054 84.569382 1547.160034 95.086128 1992.619995 112.076134 4263.649902 129.102264 14507.469727 157.100784 4557.830078 157.254959 2302.25 169.100266 2830.679932 174.49321 1808.199951 175.143829 2980.030029 183.116455 2719.090088 185.132889 2713.649902 195.394211 2604.350098 199.148438 5134.77002 211.144836 4707.52002 213.515717 2133.850098 223.148621 2605.949951 225.164703 2435.929932 227.142563 4691.359863 249.164001 2469.97998 293.227142 2395.929932 317.226013 3220.389893 335.236145 12879.910156 353.246674 3699.949951 455.362976 8284.480469 463.329895 13759.700195 473.373413 6740.680176 481.343506 14972.410156 499.352936 12813.110352 545.393494 3304.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016287136 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287136 SCANS=8052 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016287138 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287138 SCANS=8053 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287140 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287140 SCANS=8054 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287142 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_217.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287142 SCANS=8055 67.418068 1285.589966 74.006683 7574.890137 86.097099 31189.390625 91.054909 13950.049805 92.017197 2267.209961 92.547577 2029.359985 95.049637 7886.680176 97.908463 1441.530029 105.978447 1841.550049 107.049667 2443.02002 112.362556 1484.339966 119.049393 31603.0 120.011383 10563.480469 121.065514 2147.679932 122.027039 2624.76001 123.044296 47598.5 127.370079 1655.800049 132.102066 29619.839844 136.07576 162287.1875 144.013672 7498.439941 144.080917 1622.640015 144.997574 3264.830078 146.580475 1347.550049 147.043976 22184.539062 148.042892 4981.060059 164.001297 8379.299805 165.054657 142963.453125 177.999161 6365.529785 182.081177 127024.382812 188.193588 1374.089966 192.032516 21858.900391 194.047729 5876.220215 194.064407 1563.670044 205.99263 2311.100098 212.075058 3014.23999 214.091766 2737.389893 240.231094 2163.419922 267.00946 1728.910034 267.046356 2089.780029 268.263031 4572.419922 290.233734 1677.449951 317.835938 1559.560059 325.562317 1508.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016287145 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287145 SCANS=8056 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016287147 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287147 SCANS=8057 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287149 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287149 SCANS=8058 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287151 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287151 SCANS=8059 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016287153 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287153 SCANS=8060 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287155 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287155 SCANS=8061 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287157 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287157 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287157 SCANS=8062 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016287159 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287159 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287159 SCANS=8063 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016287161 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=HAJPXGRMBKMAOZ-ABRBJEARSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287161 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287161 SCANS=8064 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016287163 PEPMASS=339.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_217.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287163 SCANS=8065 66.774841 1438.530029 70.131447 1645.040039 70.889267 1290.949951 71.086342 14690.360352 73.420937 1650.569946 74.024353 2131.51001 92.546623 3078.590088 95.060829 2002.319946 97.534019 1484.310059 99.080917 5043.620117 111.028923 1516.420044 120.011559 8493.969727 120.995773 14239.950195 122.027229 15451.599609 124.112373 4817.600098 136.086548 1637.849976 151.983353 24992.880859 153.999008 8807.570312 168.1017 4674.5 172.078735 3885.149902 177.99855 3907.340088 183.066727 1693.280029 185.077423 1587.290039 186.112717 3680.409912 195.026276 6712.319824 209.083435 9398.400391 210.072998 2647.120117 211.086716 2471.669922 211.532684 1664.410034 212.08963 4984.359863 218.084503 134613.796875 220.100143 13713.650391 222.075485 2790.300049 223.098358 20273.050781 224.084991 3278.149902 224.10582 40449.640625 225.09021 2653.040039 226.091644 14319.120117 236.090149 5746.660156 237.100266 9375.950195 238.106537 16333.44043 240.085693 3176.179932 241.007172 2992.659912 241.031097 40884.960938 248.089798 3652.689941 251.101105 3539.320068 253.116577 2481.659912 254.09938 3920.959961 255.094574 1630.130005 264.109955 3003.189941 265.092041 4459.359863 265.117157 6655.120117 266.101074 8755.209961 271.268524 1700.819946 275.101166 2055.27002 281.112061 2234.330078 282.119507 6219.77002 283.126923 7041.879883 293.110718 7811.649902 293.14093 3333.110107 295.126831 2676.590088 303.096497 3334.379883 310.118469 2108.060059 311.085144 6778.009766 311.121399 13371.129883 311.151306 3221.580078 321.106018 17635.539062 339.116638 564821.125 339.17749 81273.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016287165 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287165 SCANS=8066 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287167 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287167 SCANS=8067 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287169 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)NCC(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-6(2)10(17)13-7(11(18)19)3-4-8(14)12-5-9(15)16/h7H,1,3-5H2,2H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/p-1/t7-/m0/s1 INCHIAUX=IVFIIIWLEJUJFI-ZETCQYMHSA-M PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287169 SCANS=8068 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016287171 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287171 SCANS=8069 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287173 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287173 SCANS=8070 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287175 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_217.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287175 SCANS=8071 51.023949 1678.339966 51.521591 1332.869995 66.658234 1749.280029 73.096733 1723.829956 75.700394 1891.630005 75.80014 1825.219971 76.377182 1732.099976 77.039436 2912.189941 78.074387 1765.170044 79.054977 7902.169922 82.613823 1460.949951 82.818024 1543.719971 84.393448 1760.23999 90.844521 2162.449951 91.054802 9653.269531 91.511726 1729.140015 93.070549 13128.790039 95.049789 6891.109863 103.054703 88754.296875 107.049507 24198.919922 108.320847 1761.780029 109.418053 1784.890015 111.582047 1684.180054 120.081078 1896906.875 121.065407 2224.469971 131.049194 54457.480469 148.075867 2607.790039 149.059799 46977.71875 166.086304 1132190.375 176.847092 1835.219971 199.81752 1768.910034 233.338486 1994.939941 291.462067 1819.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016287177 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_217.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287177 SCANS=8072 52.803909 1090.01001 54.03204 1103.959961 70.605927 1349.630005 106.851219 1488.0 124.305817 1485.410034 126.921494 1583.640015 131.562317 1726.969971 188.068268 56499.210938 274.035217 1487.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016287179 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_217.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287179 SCANS=8073 54.28299 1190.689941 64.006493 1189.209961 69.070618 7278.569824 84.044991 3230.139893 86.097076 213497.0 98.267838 1298.189941 109.833359 1596.98999 112.039261 2357.540039 132.102036 215602.53125 140.034286 6754.97998 152.101715 1593.47998 158.044617 14698.980469 212.807556 1564.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016287182 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_217.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287182 SCANS=8074 51.31781 1054.099976 52.456871 1274.849976 55.018871 2219.48999 66.739502 1305.790039 73.55043 1356.23999 87.044739 15632.860352 90.977249 1731.579956 92.639381 1572.949951 103.61721 1349.060059 106.065773 4348.509766 114.785889 1587.300049 115.039352 12759.30957 115.07576 9180.459961 118.065598 1977.26001 120.044708 24187.769531 121.065193 4564.359863 130.065338 50137.601562 133.049347 3150.389893 134.81604 1341.609985 138.091721 2399.340088 138.368713 1347.400024 143.070465 61953.878906 144.044907 2677.830078 144.080933 25731.919922 146.059372 1634.880005 148.07576 110824.09375 154.064941 4123.040039 155.058777 1745.400024 158.060089 70037.007812 162.09137 84892.109375 172.075714 48600.648438 176.070435 2815.800049 190.086365 100285.84375 200.051865 1749.109985 200.070648 58361.800781 218.081192 165110.40625 234.959976 3080.040039 236.127869 6043.549805 236.164993 2783.129883 246.112381 4747.410156 264.124268 1793.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016287184 PEPMASS=575.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-valine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)36-32(27(2)3)33(39)35-30(34(40)41)26-28-22-24-29(37)25-23-28/h22-25,27,30,32,37H,4-21,26H2,1-3H3,(H,35,39)(H,36,38)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=QSSISMXSPQJXEX-CDZUIXILSA-N PUBMED=AP_217.mzML:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287184 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287184 SCANS=8075 60.630001 1684.459961 70.145813 1699.160034 71.086327 4610.950195 74.097397 10896.80957 76.481773 1718.819946 77.746147 1764.900024 81.070473 2338.72998 85.065033 1625.599976 86.097031 2507.780029 86.980057 1810.310059 88.112694 31397.029297 96.781067 1822.650024 100.076363 3258.52002 105.070442 3442.72998 107.086327 2759.139893 119.085632 2330.060059 121.064293 2975.949951 121.101433 4359.629883 122.995483 1912.790039 132.101913 2116.889893 133.100876 2597.290039 137.096359 2411.060059 142.122787 3422.840088 143.084869 2994.840088 144.080414 10184.730469 145.101852 4510.649902 147.116455 2797.860107 149.096161 2333.840088 156.138672 6833.049805 157.100876 3952.97998 159.117126 4835.990234 161.106903 1965.619995 169.101532 2854.379883 170.153473 15352.540039 171.117081 3847.699951 173.133392 2913.679932 175.112 2551.320068 183.116516 6009.529785 184.075943 2211.790039 185.132172 3923.01001 192.834427 2068.860107 197.132492 4317.970215 197.876862 2011.98999 199.148727 9531.700195 201.771439 2027.72998 209.13269 5503.319824 211.148224 4777.540039 223.148514 4422.339844 225.163803 3431.600098 227.143234 7232.600098 228.232132 4084.659912 231.212936 2759.0 235.148972 6735.299805 239.177872 2917.459961 251.179382 2198.449951 253.156647 2503.72998 266.909882 2348.219971 267.413818 2551.76001 291.209991 3103.080078 291.671448 2118.97998 293.227051 5500.620117 314.248291 4974.129883 317.227844 10199.759766 335.236481 30603.880859 340.260834 4701.600098 353.24704 6657.470215 408.327301 11888.75 422.341919 45095.691406 426.337616 27897.140625 440.290375 4606.100098 440.352081 81145.65625 444.347168 3374.780029 458.363708 4566.350098 540.405396 30307.800781 557.426819 2491.73999 558.417908 3433.77002 561.610046 2222.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016287186 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-aspartic acid_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H16N2O6/c1-3-6(2)10(18)13-7(4-8(14)15)11(19)12-5-9(16)17/h3,7H,4-5H2,1-2H3,(H,12,19)(H,13,18)(H,14,15)(H,16,17)/b6-3+/t7-/m0/s1 INCHIAUX=CNLAQXYAVCKITD-ZAXDUSRUSA-N PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287186 SCANS=8076 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016287188 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_217.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287188 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287188 SCANS=8077 67.418068 1285.589966 74.006683 7574.890137 86.097099 31189.390625 91.054909 13950.049805 92.017197 2267.209961 92.547577 2029.359985 95.049637 7886.680176 97.908463 1441.530029 105.978447 1841.550049 107.049667 2443.02002 112.362556 1484.339966 119.049393 31603.0 120.011383 10563.480469 121.065514 2147.679932 122.027039 2624.76001 123.044296 47598.5 127.370079 1655.800049 132.102066 29619.839844 136.07576 162287.1875 144.013672 7498.439941 144.080917 1622.640015 144.997574 3264.830078 146.580475 1347.550049 147.043976 22184.539062 148.042892 4981.060059 164.001297 8379.299805 165.054657 142963.453125 177.999161 6365.529785 182.081177 127024.382812 188.193588 1374.089966 192.032516 21858.900391 194.047729 5876.220215 194.064407 1563.670044 205.99263 2311.100098 212.075058 3014.23999 214.091766 2737.389893 240.231094 2163.419922 267.00946 1728.910034 267.046356 2089.780029 268.263031 4572.419922 290.233734 1677.449951 317.835938 1559.560059 325.562317 1508.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016287190 PEPMASS=575.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h22-25,27,30,32,37H,4-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/t30-,32-/m0/s1 INCHIAUX=LGDMDMZXEYKIDE-CDZUIXILSA-N PUBMED=AP_217.mzML:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287190 SCANS=8078 60.630001 1684.459961 70.145813 1699.160034 71.086327 4610.950195 74.097397 10896.80957 76.481773 1718.819946 77.746147 1764.900024 81.070473 2338.72998 85.065033 1625.599976 86.097031 2507.780029 86.980057 1810.310059 88.112694 31397.029297 96.781067 1822.650024 100.076363 3258.52002 105.070442 3442.72998 107.086327 2759.139893 119.085632 2330.060059 121.064293 2975.949951 121.101433 4359.629883 122.995483 1912.790039 132.101913 2116.889893 133.100876 2597.290039 137.096359 2411.060059 142.122787 3422.840088 143.084869 2994.840088 144.080414 10184.730469 145.101852 4510.649902 147.116455 2797.860107 149.096161 2333.840088 156.138672 6833.049805 157.100876 3952.97998 159.117126 4835.990234 161.106903 1965.619995 169.101532 2854.379883 170.153473 15352.540039 171.117081 3847.699951 173.133392 2913.679932 175.112 2551.320068 183.116516 6009.529785 184.075943 2211.790039 185.132172 3923.01001 192.834427 2068.860107 197.132492 4317.970215 197.876862 2011.98999 199.148727 9531.700195 201.771439 2027.72998 209.13269 5503.319824 211.148224 4777.540039 223.148514 4422.339844 225.163803 3431.600098 227.143234 7232.600098 228.232132 4084.659912 231.212936 2759.0 235.148972 6735.299805 239.177872 2917.459961 251.179382 2198.449951 253.156647 2503.72998 266.909882 2348.219971 267.413818 2551.76001 291.209991 3103.080078 291.671448 2118.97998 293.227051 5500.620117 314.248291 4974.129883 317.227844 10199.759766 335.236481 30603.880859 340.260834 4701.600098 353.24704 6657.470215 408.327301 11888.75 422.341919 45095.691406 426.337616 27897.140625 440.290375 4606.100098 440.352081 81145.65625 444.347168 3374.780029 458.363708 4566.350098 540.405396 30307.800781 557.426819 2491.73999 558.417908 3433.77002 561.610046 2222.659912 END IONS BEGIN IONS TITLE=CCMSLIB00016287192 PEPMASS=591.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-isoleucine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C34H62N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(39)38-32(28(3)5-2)33(40)37-30(34(41)42)25-29-26-35-27-36-29/h26-28,30,32H,4-25H2,1-3H3,(H,35,36)(H,37,40)(H,38,39)(H,41,42)/t28-,30+,32-/m1/s1 INCHIAUX=WMLYTMJNWXZHMF-DQQHMPIDSA-N PUBMED=AP_217.mzML:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287192 SCANS=8079 51.240051 1686.040039 58.066059 4763.060059 68.334312 2147.040039 71.849487 1865.75 72.081703 7021.220215 75.142807 1780.170044 84.045403 2756.810059 84.081497 23932.75 84.894447 2165.790039 92.554901 2196.969971 99.069107 2688.75 112.076286 26701.099609 112.112534 143937.171875 114.091904 4374.259766 129.138824 217628.4375 133.676849 2018.449951 150.780212 2091.570068 157.1026 2234.330078 169.100906 2755.199951 179.196884 2155.870117 185.133438 3093.919922 185.562866 2334.370117 194.774414 2151.370117 196.201843 2670.580078 197.92334 2061.48999 209.133286 2859.780029 223.148682 2342.449951 227.142975 2374.409912 249.659027 2398.909912 325.512177 2318.73999 410.309906 3107.689941 428.316315 50497.890625 446.32608 50271.199219 467.866516 2107.050049 499.389893 8798.379883 517.400208 156796.53125 573.472656 4106.620117 591.48468 304418.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016287194 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-aspartate_glycine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)O INCHI=InChI=1S/C11H16N2O6/c1-2-3-4-8(14)13-7(5-9(15)16)11(19)12-6-10(17)18/h2,7H,1,3-6H2,(H,12,19)(H,13,14)(H,15,16)(H,17,18)/p-1/t7-/m0/s1 INCHIAUX=JZRVYGRKYONGGO-ZETCQYMHSA-M PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287194 SCANS=8080 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016287196 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_217.mzML:scan:3553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287196 SCANS=8081 69.070763 3676.040039 72.045097 9272.5 73.733978 1877.449951 74.097267 17042.179688 81.070518 3692.939941 84.120033 2008.0 85.335747 2037.75 91.553543 2199.399902 95.086288 3137.350098 100.076233 31558.460938 109.10157 3008.080078 123.117287 2934.5 128.106918 2236.840088 142.122925 9513.69043 151.264816 2135.350098 156.138947 5784.149902 170.154465 4916.689941 212.201141 3907.699951 226.215851 3676.01001 242.247284 3023.070068 255.934662 2473.379883 280.181854 2233.040039 336.325958 192956.34375 350.341583 6279.669922 351.393005 2544.689941 410.535126 2330.01001 435.737122 2834.530029 501.053131 2480.350098 681.371948 2527.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016287198 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287198 SCANS=8082 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287200 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287200 SCANS=8083 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287202 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287202 SCANS=8084 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016287204 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287204 SCANS=8085 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287206 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287206 SCANS=8086 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287208 PEPMASS=591.487 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-isoleucine_L-histidine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C34H62N4O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(39)38-32(28(3)5-2)33(40)37-30(34(41)42)25-29-26-35-27-36-29/h26-28,30,32H,4-25H2,1-3H3,(H,35,36)(H,37,40)(H,38,39)(H,41,42)/t28-,30-,32-/m0/s1 INCHIAUX=WMLYTMJNWXZHMF-LVCXIWIQSA-N PUBMED=AP_217.mzML:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287208 SCANS=8087 51.240051 1686.040039 58.066059 4763.060059 68.334312 2147.040039 71.849487 1865.75 72.081703 7021.220215 75.142807 1780.170044 84.045403 2756.810059 84.081497 23932.75 84.894447 2165.790039 92.554901 2196.969971 99.069107 2688.75 112.076286 26701.099609 112.112534 143937.171875 114.091904 4374.259766 129.138824 217628.4375 133.676849 2018.449951 150.780212 2091.570068 157.1026 2234.330078 169.100906 2755.199951 179.196884 2155.870117 185.133438 3093.919922 185.562866 2334.370117 194.774414 2151.370117 196.201843 2670.580078 197.92334 2061.48999 209.133286 2859.780029 223.148682 2342.449951 227.142975 2374.409912 249.659027 2398.909912 325.512177 2318.73999 410.309906 3107.689941 428.316315 50497.890625 446.32608 50271.199219 467.866516 2107.050049 499.389893 8798.379883 517.400208 156796.53125 573.472656 4106.620117 591.48468 304418.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016287210 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=YPVBQVOWVBRJEF-PLKMIOEASA-N PUBMED=AP_217.mzML:scan:2262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287210 SCANS=8088 63.16917 1940.530029 72.081558 17725.560547 74.276978 1930.199951 92.547729 2317.570068 95.08596 3000.22998 118.086739 23213.810547 121.964394 2011.119995 149.191757 1858.800049 157.100967 3751.100098 159.11763 2099.810059 163.483414 1873.420044 169.101303 2613.570068 171.116379 2550.389893 175.113556 2288.939941 183.115753 4400.410156 187.112793 2489.889893 192.796463 2471.290039 195.117859 2153.129883 199.148239 5802.410156 209.13208 15576.330078 211.148682 4196.779785 220.336594 1791.619995 221.132782 2164.72998 223.147675 2032.579956 225.128754 2343.199951 225.164032 3115.030029 227.143188 10412.919922 227.162201 2329.26001 235.148453 10231.709961 237.16301 2286.949951 239.142303 2267.969971 244.715179 1882.550049 253.158752 5693.970215 267.174469 2425.350098 275.178345 3712.959961 281.437836 1915.780029 293.187775 2812.310059 317.22644 20242.599609 335.23645 48497.789062 353.247559 13419.990234 371.258362 2072.290039 424.319519 7504.370117 442.33139 9678.200195 452.315399 17448.289062 466.601959 2045.430054 470.326599 37503.589844 488.337067 47140.820312 506.343506 8112.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287212 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287212 SCANS=8089 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016287214 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_217.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287214 SCANS=8090 55.05508 1169.959961 56.965561 1429.160034 57.071041 1124.22998 64.363319 1162.22998 66.107674 1255.550049 72.08152 29668.300781 74.024429 2389.169922 84.081413 7012.930176 93.633698 1248.469971 96.670937 1209.339966 100.07618 2061.639893 101.06012 7412.069824 102.055496 15230.089844 107.070213 1320.199951 112.112419 33071.359375 116.070999 2481.01001 118.086533 58624.640625 129.138733 28976.929688 130.01799 2097.629883 130.086349 17108.160156 140.033905 1530.170044 153.019455 1412.859985 158.044754 5358.850098 177.610214 1400.819946 201.15976 34073.378906 206.015671 2400.0 224.026047 10108.929688 252.022156 2634.290039 275.24411 18429.089844 289.084137 1503.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016287216 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287216 SCANS=8091 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287218 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287218 SCANS=8092 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287220 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287220 SCANS=8093 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287222 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287222 SCANS=8094 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287224 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_217.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287224 SCANS=8095 51.274319 1407.650024 51.502151 1630.910034 55.01907 1795.26001 57.070679 1418.75 76.547447 1875.949951 84.081352 5304.109863 86.096817 10313.589844 91.054863 51317.378906 95.049713 22937.869141 107.049561 5658.52002 109.06501 2604.860107 118.065353 2714.679932 119.049431 127898.53125 120.946777 1876.780029 121.065079 6711.529785 123.044258 199572.375 130.086075 2387.719971 136.07576 634804.5625 137.060226 2443.060059 141.054428 1670.02002 142.086517 1686.959961 147.044037 99264.421875 158.026627 2277.290039 160.075516 2440.139893 165.054688 554451.25 172.075974 6361.379883 174.021576 2263.0 182.081192 557961.25 189.102921 2366.790039 200.07106 4299.330078 204.031601 3801.040039 217.095535 2219.310059 232.026764 3537.459961 247.043976 4399.009766 255.116776 1938.209961 289.119934 6265.049805 290.455719 2014.170044 299.104187 2037.079956 317.115753 21844.949219 346.174957 5188.049805 363.201202 7295.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016287226 PEPMASS=321.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_217.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287226 SCANS=8096 54.28339 1078.630005 54.726879 1064.859985 57.22551 1019.950012 60.426922 1240.209961 76.336571 1200.930054 77.901123 1141.060059 78.783852 1298.859985 89.231667 1295.160034 91.429749 1462.069946 115.054642 1830.430054 132.081131 4939.439941 148.076324 2422.449951 159.068176 3245.969971 160.075684 45153.941406 175.086853 2448.120117 181.307953 1461.189941 188.107697 5172.220215 202.074936 2401.889893 203.081375 30455.980469 224.191772 1396.849976 231.113663 5208.620117 232.096848 15871.900391 249.491623 1457.51001 275.10376 4528.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016287228 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287228 SCANS=8097 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016287230 PEPMASS=339.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_217.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287230 SCANS=8098 66.774841 1438.530029 70.131447 1645.040039 70.889267 1290.949951 71.086342 14690.360352 73.420937 1650.569946 74.024353 2131.51001 92.546623 3078.590088 95.060829 2002.319946 97.534019 1484.310059 99.080917 5043.620117 111.028923 1516.420044 120.011559 8493.969727 120.995773 14239.950195 122.027229 15451.599609 124.112373 4817.600098 136.086548 1637.849976 151.983353 24992.880859 153.999008 8807.570312 168.1017 4674.5 172.078735 3885.149902 177.99855 3907.340088 183.066727 1693.280029 185.077423 1587.290039 186.112717 3680.409912 195.026276 6712.319824 209.083435 9398.400391 210.072998 2647.120117 211.086716 2471.669922 211.532684 1664.410034 212.08963 4984.359863 218.084503 134613.796875 220.100143 13713.650391 222.075485 2790.300049 223.098358 20273.050781 224.084991 3278.149902 224.10582 40449.640625 225.09021 2653.040039 226.091644 14319.120117 236.090149 5746.660156 237.100266 9375.950195 238.106537 16333.44043 240.085693 3176.179932 241.007172 2992.659912 241.031097 40884.960938 248.089798 3652.689941 251.101105 3539.320068 253.116577 2481.659912 254.09938 3920.959961 255.094574 1630.130005 264.109955 3003.189941 265.092041 4459.359863 265.117157 6655.120117 266.101074 8755.209961 271.268524 1700.819946 275.101166 2055.27002 281.112061 2234.330078 282.119507 6219.77002 283.126923 7041.879883 293.110718 7811.649902 293.14093 3333.110107 295.126831 2676.590088 303.096497 3334.379883 310.118469 2108.060059 311.085144 6778.009766 311.121399 13371.129883 311.151306 3221.580078 321.106018 17635.539062 339.116638 564821.125 339.17749 81273.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016287232 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287232 SCANS=8099 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287235 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287235 SCANS=8100 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287237 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_217.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287237 SCANS=8101 52.115559 1300.349976 52.43401 1346.300049 55.05513 5523.359863 56.05051 10661.429688 57.034401 2402.300049 58.065941 6558.77002 68.050377 5175.97998 69.034248 5026.410156 70.065971 91607.390625 70.069809 4391.740234 72.078018 2472.820068 72.081596 21787.320312 74.024483 42222.960938 80.050377 1515.400024 81.070412 3802.280029 81.788803 1761.609985 82.065712 2921.409912 84.044891 2640.26001 84.081413 28079.880859 92.554047 1821.630005 93.070396 5543.689941 96.045143 9384.879883 96.081444 7611.660156 98.060547 18621.919922 98.091019 2541.810059 98.097038 41648.609375 99.081093 1803.76001 100.112587 14518.360352 102.055443 82249.34375 108.081146 4772.689941 110.061417 2617.050049 110.088814 2454.709961 110.096863 175646.4375 114.055351 25669.109375 116.070992 181626.515625 124.076073 2890.139893 125.107643 2067.01001 128.070755 41679.199219 129.065842 4438.310059 130.086563 14380.290039 136.075851 7604.319824 138.127777 6676.100098 142.08638 273071.4375 144.102005 329492.5 146.04454 14074.070312 150.910294 1505.670044 153.102295 152303.046875 154.086227 31284.560547 170.154053 2595.919922 174.076157 17568.480469 179.065353 1995.959961 179.081421 56056.589844 181.133682 24423.439453 182.117691 79014.226562 183.077103 2089.909912 184.543121 1750.790039 197.092056 16318.700195 199.14415 60925.519531 202.108047 11451.349609 224.080124 1673.119995 225.123352 242922.140625 227.13887 2849.649902 227.174805 11686.75 256.496735 2163.419922 271.165192 493561.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016287239 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_217.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287239 SCANS=8102 56.050331 1593.5 62.904091 1233.209961 70.065964 11866.009766 72.081352 2816.090088 73.120972 1221.699951 74.024452 6867.350098 78.929688 1192.310059 81.744904 1188.099976 81.885078 1303.290039 84.012993 1328.599976 84.081322 3830.22998 86.097214 1664.150024 98.060699 2462.929932 98.096779 4280.109863 100.112427 2466.840088 102.055473 13870.860352 108.080841 1322.959961 110.09687 23849.660156 114.055092 3587.73999 116.070961 22635.480469 128.07048 6231.029785 130.085953 2428.77002 131.457489 1318.219971 142.08638 37149.589844 144.102005 39865.261719 146.045105 1417.810059 153.102325 19956.740234 154.086029 4253.680176 159.989182 1410.959961 170.154358 3771.360107 174.076675 2571.550049 179.081985 8494.089844 181.133255 3058.570068 182.117416 11186.589844 197.092514 1653.790039 199.143524 8641.599609 202.10675 1970.77002 205.886536 1189.459961 225.123322 30143.730469 227.174942 2313.719971 240.231522 2049.679932 271.165253 57655.21875 278.80127 1625.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016287241 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 25; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_217.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287241 SCANS=8103 52.93256 1035.719971 61.544121 1253.709961 66.373077 1068.859985 66.407944 1206.209961 70.065887 15432.650391 76.042824 1178.97998 76.984261 1385.77002 89.080833 1239.949951 90.055557 4827.149902 91.058762 2188.090088 91.426437 1056.5 108.271683 1359.439941 116.070953 69119.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016287243 PEPMASS=388.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-arginine_L-serine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H33N5O5/c1-2-3-4-5-6-9-14(24)22-17(19)20-10-7-8-12(18)15(25)21-13(11-23)16(26)27/h12-13,23H,2-11,18H2,1H3,(H,21,25)(H,26,27)(H3,19,20,22,24)/t12-,13-/m0/s1 INCHIAUX=RSVMAGXAXKKRFV-STQMWFEESA-N PUBMED=AP_217.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287243 SCANS=8104 53.57394 1226.339966 57.063702 1153.98999 58.510109 1274.420044 64.004044 1239.420044 89.060387 16791.740234 92.547096 1575.599976 100.814774 1483.27002 131.276123 1787.25 133.086044 16798.820312 154.047333 1572.01001 177.112152 6410.490234 214.150238 1634.98999 223.600662 1566.290039 225.682281 1540.119995 276.269135 1679.390015 371.226776 4468.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016287245 PEPMASS=379.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-glutamate_L-histidine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H22N4O6/c1-2-3-4-5-14(22)20-12(6-7-15(23)24)16(25)21-13(17(26)27)8-11-9-18-10-19-11/h1,9-10,12-13H,3-8H2,(H,18,19)(H,20,22)(H,21,25)(H,23,24)(H,26,27)/p-1/t12-,13-/m0/s1 INCHIAUX=QUMVGPUIYDEYGV-STQMWFEESA-M PUBMED=AP_217.mzML:scan:1615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287245 SCANS=8105 56.581539 1086.47998 57.480511 1218.599976 62.497089 1658.699951 69.576569 1337.140015 70.271942 1541.959961 92.554741 1219.900024 105.033928 4434.970215 106.470642 1481.23999 136.110275 1464.099976 203.074188 1720.75 204.081039 4203.339844 232.075699 26896.089844 250.086365 31125.279297 250.112183 1964.189941 259.461182 1547.329956 278.984772 1964.660034 322.167938 1774.97998 333.120239 2761.52002 351.228607 1560.22998 366.596802 1537.579956 373.743988 1591.650024 379.162476 37650.171875 382.835663 1920.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016287247 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(15-11(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=GFMDONDCJDOUJO-AGROOBSYSA-N PUBMED=AP_217.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287247 SCANS=8106 51.26408 1374.060059 58.755749 1294.650024 58.89365 1196.410034 71.046448 2349.889893 71.04995 26596.880859 71.864883 1181.420044 74.024239 2657.610107 90.977333 10922.980469 100.075607 1361.52002 101.071342 5056.160156 102.055458 12181.870117 114.623642 1386.27002 128.070953 1625.22998 130.086731 7248.589844 132.130569 1363.359985 139.588943 1473.040039 152.589325 1296.390015 153.102341 25583.289062 154.086807 1963.829956 171.11261 12205.19043 172.096512 2879.52002 197.092285 7126.339844 200.126984 2072.969971 211.595642 1476.619995 215.103714 4038.870117 220.934387 3780.429932 234.938461 1344.130005 243.133911 19882.060547 248.08725 2918.340088 271.165131 4134.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016287249 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_217.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287249 SCANS=8107 51.31781 1054.099976 52.456871 1274.849976 55.018871 2219.48999 66.739502 1305.790039 73.55043 1356.23999 87.044739 15632.860352 90.977249 1731.579956 92.639381 1572.949951 103.61721 1349.060059 106.065773 4348.509766 114.785889 1587.300049 115.039352 12759.30957 115.07576 9180.459961 118.065598 1977.26001 120.044708 24187.769531 121.065193 4564.359863 130.065338 50137.601562 133.049347 3150.389893 134.81604 1341.609985 138.091721 2399.340088 138.368713 1347.400024 143.070465 61953.878906 144.044907 2677.830078 144.080933 25731.919922 146.059372 1634.880005 148.07576 110824.09375 154.064941 4123.040039 155.058777 1745.400024 158.060089 70037.007812 162.09137 84892.109375 172.075714 48600.648438 176.070435 2815.800049 190.086365 100285.84375 200.051865 1749.109985 200.070648 58361.800781 218.081192 165110.40625 234.959976 3080.040039 236.127869 6043.549805 236.164993 2783.129883 246.112381 4747.410156 264.124268 1793.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016287251 PEPMASS=388.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-serine_L-arginine (known isomers: 6; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H33N5O5/c1-2-3-4-5-6-9-14(24)21-13(11-23)15(25)22-17(19)20-10-7-8-12(18)16(26)27/h12-13,23H,2-11,18H2,1H3,(H,21,24)(H,26,27)(H3,19,20,22,25)/t12-,13+/m0/s1 INCHIAUX=QCTRIPKEEFOMMM-QWHCGFSZSA-N PUBMED=AP_217.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287251 SCANS=8108 53.57394 1226.339966 57.063702 1153.98999 58.510109 1274.420044 64.004044 1239.420044 89.060387 16791.740234 92.547096 1575.599976 100.814774 1483.27002 131.276123 1787.25 133.086044 16798.820312 154.047333 1572.01001 177.112152 6410.490234 214.150238 1634.98999 223.600662 1566.290039 225.682281 1540.119995 276.269135 1679.390015 371.226776 4468.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016287253 PEPMASS=379.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-glutamate_L-histidine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C17H22N4O6/c1-2-3-4-5-14(22)20-12(16(24)25)6-7-15(23)21-13(17(26)27)8-11-9-18-10-19-11/h1,9-10,12-13H,3-8H2,(H,18,19)(H,20,22)(H,21,23)(H,24,25)(H,26,27)/p-1/t12-,13-/m0/s1 INCHIAUX=RJKCBMSFANYUOQ-STQMWFEESA-M PUBMED=AP_217.mzML:scan:1615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287253 SCANS=8109 56.581539 1086.47998 57.480511 1218.599976 62.497089 1658.699951 69.576569 1337.140015 70.271942 1541.959961 92.554741 1219.900024 105.033928 4434.970215 106.470642 1481.23999 136.110275 1464.099976 203.074188 1720.75 204.081039 4203.339844 232.075699 26896.089844 250.086365 31125.279297 250.112183 1964.189941 259.461182 1547.329956 278.984772 1964.660034 322.167938 1774.97998 333.120239 2761.52002 351.228607 1560.22998 366.596802 1537.579956 373.743988 1591.650024 379.162476 37650.171875 382.835663 1920.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016287255 PEPMASS=519.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-histidine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C29H50N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)33-27(23(2)3)28(35)32-25(29(36)37)20-24-21-30-22-31-24/h11-12,21-23,25,27H,4-10,13-20H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)(H,36,37)/b12-11-/t25-,27-/m0/s1 INCHIAUX=AYHPLEHXIGXALR-HNFSMERCSA-N PUBMED=AP_217.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287255 SCANS=8110 51.213299 1429.339966 55.448502 1474.119995 58.51852 1385.790039 59.191078 1647.790039 60.426022 1599.589966 63.430691 1867.869995 72.08139 8203.330078 87.081787 1847.599976 91.571617 1608.52002 92.54747 2152.610107 94.433548 1861.859985 94.528687 1762.0 97.076561 2528.159912 103.468468 1756.119995 104.291 1942.0 108.045807 1905.390015 114.102989 21688.789062 115.086906 3408.26001 130.620132 1884.619995 150.774902 1815.030029 157.100845 3396.73999 175.110168 2272.699951 178.373154 1818.420044 183.11731 3400.22998 185.132614 2288.75 199.147903 3223.909912 201.78273 1976.890015 206.059784 1854.459961 209.132614 4186.0 211.149002 2599.820068 227.142593 3073.52002 233.330444 2099.870117 235.148575 2463.879883 242.458466 1871.98999 317.227448 3039.47998 335.236206 5596.060059 356.861023 1940.030029 383.309357 1897.569946 423.337524 2199.370117 424.322205 3350.27002 441.345581 3165.070068 442.327881 2644.120117 448.333099 3236.02002 466.341461 5620.589844 484.355164 4435.330078 519.390442 251572.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016287257 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_217.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287257 SCANS=8111 51.02393 1731.680054 53.03957 2369.959961 55.231571 1639.189941 57.05994 1758.51001 57.707218 1726.650024 62.734459 1571.47998 65.039597 2381.350098 67.797256 1621.290039 73.443329 1736.030029 77.039597 5405.339844 81.887459 1480.150024 86.604881 1730.310059 91.054863 51858.789062 93.070488 128652.390625 95.049751 21194.650391 103.054718 79849.4375 105.045357 6533.790039 105.069771 1797.72998 107.049637 3310.939941 111.3125 1766.180054 119.049217 9427.900391 121.065117 1891699.375 125.84198 1911.579956 126.572578 1924.359985 135.044189 8629.290039 136.076355 3422.310059 146.060196 33979.328125 147.044464 8989.94043 149.096252 95692.171875 163.062637 5133.189941 163.075745 1975.51001 164.070618 810761.0 165.054672 44609.070312 174.06488 1958.540039 174.091599 2378.969971 175.075912 1743.339966 187.52037 1835.540039 192.101913 75621.101562 193.086029 223021.84375 198.186172 2251.060059 208.060516 137887.734375 226.071533 8460.919922 236.091751 1336306.125 238.144135 2479.030029 254.101913 10572.669922 282.133362 34014.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016287259 PEPMASS=613.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-histidine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C35H56N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)38-31(24-28-20-22-30(40)23-21-28)34(42)39-32(35(43)44)25-29-26-36-27-37-29/h20-23,26-27,31-32,40H,2-19,24-25H2,1H3,(H,36,37)(H,38,41)(H,39,42)(H,43,44)/t31-,32-/m0/s1 INCHIAUX=VWEBDYGYMOWYHJ-ACHIHNKUSA-N PUBMED=AP_217.mzML:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287259 SCANS=8112 56.42609 1709.51001 69.84935 1943.119995 72.118797 1814.310059 81.896637 1907.209961 83.061058 2541.879883 83.133408 1761.160034 86.990578 1864.25 90.266327 2279.590088 95.060959 21307.039062 112.087341 58271.269531 156.07666 22836.560547 170.615875 2064.439941 190.140732 2259.429932 368.609283 2126.370117 550.886169 2294.820068 595.426331 3762.719971 613.338013 4054.389893 613.431946 49429.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287262 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_217.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287262 SCANS=8113 53.06921 1334.670044 53.984039 1171.410034 54.402519 1097.410034 56.050331 3859.389893 61.011429 2647.469971 74.518311 1225.859985 79.34317 1331.949951 85.352867 1323.150024 86.097107 4642.399902 87.795609 1348.780029 101.061867 1404.619995 102.055313 3620.969971 104.053192 23361.429688 133.031876 25536.949219 134.818985 1429.689941 150.058411 62060.359375 152.101166 6334.009766 168.058578 2384.72998 185.764725 1477.449951 186.068649 2640.02002 238.038528 4536.430176 256.049316 7181.52002 266.033417 3205.459961 306.454224 1414.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016287264 PEPMASS=289.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_217.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287264 SCANS=8114 54.28299 1190.689941 64.006493 1189.209961 69.070618 7278.569824 84.044991 3230.139893 86.097076 213497.0 98.267838 1298.189941 109.833359 1596.98999 112.039261 2357.540039 132.102036 215602.53125 140.034286 6754.97998 152.101715 1593.47998 158.044617 14698.980469 212.807556 1564.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016287266 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(6-4-5-9-18)19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LMVNBPXNSSWKRI-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287266 SCANS=8115 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287268 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(6-4-5-9-18)19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LMVNBPXNSSWKRI-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287268 SCANS=8116 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287270 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_203.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287270 SCANS=8117 56.86816 1385.660034 61.542049 1519.280029 65.694206 1447.26001 74.060913 2212.540039 77.039574 3268.090088 84.081482 6418.419922 91.054817 87168.28125 92.547493 2043.76001 95.049667 42254.441406 95.061111 1940.910034 103.054741 5201.720215 107.049767 4740.799805 109.065193 4934.450195 112.112991 1570.22998 116.96653 12909.950195 118.065643 5973.959961 119.049408 199355.359375 121.064919 8176.080078 123.044258 296042.0625 125.772537 2096.850098 136.07576 884336.8125 137.060013 3607.379883 137.98912 2657.76001 139.982407 3857.780029 141.997711 3819.280029 144.065704 7388.959961 147.044067 133792.265625 151.981552 1762.47998 153.854584 1903.069946 153.997818 5062.089844 165.054657 713163.9375 172.008316 167494.5 173.988159 4694.009766 181.992462 3155.929932 182.081192 510251.875 186.995712 6766.779785 200.003265 145870.265625 223.019867 3170.669922 227.0504 2089.77002 237.123215 21382.169922 255.045273 4812.910156 255.131439 6961.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016287272 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287272 SCANS=8118 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287274 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287274 SCANS=8119 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287276 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12-,15-/m0/s1 INCHIAUX=AUYUMQJCRDMSRU-IMBDAFASSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287276 SCANS=8120 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287278 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12-,15-/m0/s1 INCHIAUX=AUYUMQJCRDMSRU-IMBDAFASSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287278 SCANS=8121 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287280 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_203.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287280 SCANS=8122 50.87233 1153.170044 51.353531 1369.75 51.8433 1032.390015 53.929371 1352.800049 57.048729 1167.349976 70.06591 134196.65625 74.024323 2428.889893 74.097397 1389.339966 84.152657 1330.280029 86.097076 4469.810059 86.101967 1202.449951 90.05542 6521.890137 91.059158 1199.119995 93.142227 1488.599976 112.11264 3766.649902 116.070923 608528.9375 118.086746 2412.899902 122.027107 5645.399902 130.065567 2332.790039 138.101593 2203.219971 151.983536 5625.5 152.053116 1539.280029 172.043274 1571.599976 222.029999 1776.579956 232.026337 1697.579956 248.397186 1451.410034 273.161285 2391.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016287282 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287282 SCANS=8123 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287285 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287285 SCANS=8124 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287287 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_203.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287287 SCANS=8125 50.462582 1057.880005 54.723949 1157.319946 54.907688 1105.469971 57.026859 1072.839966 62.145229 1056.47998 65.14016 1102.77002 66.103081 1350.959961 67.76635 1240.420044 68.798157 1233.77002 69.034622 1368.26001 69.070732 11985.209961 84.045029 4431.169922 86.097076 314365.84375 112.039703 4074.840088 129.10994 1487.469971 129.138962 1696.089966 132.10202 337329.1875 140.024872 2128.030029 140.034134 10834.879883 156.756271 1641.030029 158.044785 23800.779297 185.61293 1352.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016287289 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)19-12(9-10-13(18)21)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=MXDYMVKZHXHHJH-HUBLWGQQSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287289 SCANS=8126 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287291 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)19-12(9-10-13(18)21)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=MXDYMVKZHXHHJH-HUBLWGQQSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287291 SCANS=8127 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287293 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-20(17-27)22(29)26-19(23(30)31)14-11-12-16-24/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=ISYKYJDZMBWBOA-PMACEKPBSA-N PUBMED=AP_203.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287293 SCANS=8128 63.493221 1577.119995 64.004829 1430.569946 71.08625 4123.819824 81.07045 3550.73999 84.24511 1685.73999 86.097023 4690.720215 88.112717 47874.640625 93.070419 5177.459961 95.086113 4911.790039 97.065392 4281.640137 105.070152 5497.850098 107.085602 5805.959961 109.101967 2720.360107 117.070732 1862.77002 119.086037 8578.030273 121.10125 4338.100098 126.722527 1792.060059 129.070175 2015.23999 131.085632 4911.22998 133.10141 7199.100098 135.080154 4486.299805 135.116516 7014.25 142.900742 1752.949951 143.085876 3646.060059 144.080872 5138.75 145.100922 5517.700195 147.116608 3888.959961 149.096664 1771.069946 155.085526 2841.560059 155.117737 6288.910156 156.121765 3156.860107 156.138611 2961.669922 157.101669 8410.599609 159.116486 8627.320312 161.096085 5162.589844 161.132538 4455.339844 166.15834 9611.200195 169.101395 7629.259766 171.11676 18032.869141 173.095963 2440.129883 173.131989 2631.01001 175.111618 3201.120117 181.101212 3222.320068 183.116623 4818.25 185.132065 14498.370117 186.09166 5039.040039 187.147629 4491.620117 195.117111 5430.350098 197.132675 7827.310059 198.123413 4159.620117 199.127625 3212.320068 199.147446 2369.110107 200.128403 2043.650024 209.132416 4098.850098 211.147919 4997.459961 213.127319 4435.100098 213.163025 4165.600098 215.143082 2409.379883 215.179291 2457.360107 221.133286 2052.060059 223.148026 5135.140137 225.163025 10485.80957 227.142365 2396.780029 235.146225 2314.959961 237.1642 3439.02002 239.142746 4402.080078 243.173935 3678.100098 247.149414 2108.27002 248.200409 3008.179932 251.179749 4205.200195 257.15274 3549.889893 269.224487 1933.349976 277.195038 26464.259766 279.210449 66886.273438 293.22583 4305.540039 297.220398 16882.119141 303.210266 7146.350098 310.817963 1902.420044 315.231567 7511.790039 321.220673 23818.789062 326.246735 2127.219971 339.231506 55241.261719 357.241852 21115.839844 382.350311 2117.040039 388.473511 1934.380005 403.196594 2238.419922 408.325958 103166.796875 426.33606 41279.058594 444.285034 3948.060059 444.34787 57020.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016287295 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-alanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,32)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=SVFFWULOSFRSLI-HEWLLZEPSA-N PUBMED=AP_203.mzML:scan:3171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287295 SCANS=8129 51.740871 1474.300049 56.080101 1745.910034 57.070869 3924.01001 62.407612 1562.300049 65.991417 1671.189941 67.055054 3204.610107 71.086143 6312.129883 83.086014 2228.139893 85.101784 4841.049805 91.05481 6405.950195 93.070511 20009.089844 95.049713 4125.319824 95.085953 5246.589844 100.123177 1706.050049 103.054741 9476.889648 109.10144 3873.48999 109.577843 2225.51001 121.065002 350245.40625 121.84687 1608.26001 122.069344 1926.719971 123.116989 1789.209961 138.0914 36825.890625 149.096161 18835.429688 169.048904 1949.73999 179.260376 2304.649902 182.081345 7622.399902 193.085922 78411.882812 210.112122 86777.226562 242.248474 3922.719971 268.263153 2562.649902 270.280731 2055.48999 271.039734 1934.27002 362.305817 19293.080078 390.335938 42696.148438 406.295166 32983.878906 434.326263 439649.34375 438.465302 9727.049805 479.330902 5345.72998 479.492889 6403.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016287297 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287297 SCANS=8130 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287299 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287299 SCANS=8131 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016287301 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_203.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287301 SCANS=8132 50.87233 1153.170044 51.353531 1369.75 51.8433 1032.390015 53.929371 1352.800049 57.048729 1167.349976 70.06591 134196.65625 74.024323 2428.889893 74.097397 1389.339966 84.152657 1330.280029 86.097076 4469.810059 86.101967 1202.449951 90.05542 6521.890137 91.059158 1199.119995 93.142227 1488.599976 112.11264 3766.649902 116.070923 608528.9375 118.086746 2412.899902 122.027107 5645.399902 130.065567 2332.790039 138.101593 2203.219971 151.983536 5625.5 152.053116 1539.280029 172.043274 1571.599976 222.029999 1776.579956 232.026337 1697.579956 248.397186 1451.410034 273.161285 2391.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016287303 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287303 SCANS=8133 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287305 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287305 SCANS=8134 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287307 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_203.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287307 SCANS=8135 55.055191 1588.069946 56.014229 2509.530029 56.026402 1604.170044 67.055267 1747.640015 69.070702 34448.609375 70.065948 2990.590088 71.049927 82812.859375 74.024437 4364.899902 78.61557 1592.349976 81.034126 5136.399902 82.065842 17730.259766 84.081306 9797.299805 86.097076 18818.640625 87.583633 1705.569946 90.055489 6198.259766 90.977409 2288.23999 92.547752 2828.25 98.06057 49713.199219 99.044563 797150.6875 102.055367 24597.0 108.357063 1944.72998 110.06044 106769.351562 112.076057 101801.820312 116.494888 1759.410034 129.102371 395146.875 130.078033 1588.079956 130.086609 12290.120117 137.91272 1523.890015 138.127548 6539.810059 158.117477 17503.109375 166.12265 32412.419922 175.144073 57194.210938 176.070374 1999.540039 181.133362 87162.0 209.128387 1099249.5 223.283722 1739.699951 227.138824 474267.84375 228.160614 2490.139893 255.170074 67554.96875 273.122864 3146.219971 273.179321 9721.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016287309 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:2906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287309 SCANS=8136 63.467899 1438.800049 64.4869 1394.420044 65.0392 2057.409912 65.609818 1332.02002 67.244141 1815.550049 68.527267 1596.77002 69.070488 2614.550049 69.924294 1649.5 70.099457 1615.719971 70.635941 1811.390015 71.049721 4771.359863 72.08123 5100.970215 86.096802 1989.25 89.039146 8825.69043 92.05014 2605.169922 92.131897 1887.800049 92.547173 4039.649902 95.060867 11757.820312 96.064034 4529.740234 98.060478 11015.450195 99.044479 36823.96875 112.087227 8579.139648 113.090858 2289.0 116.049728 14090.990234 116.070923 23019.980469 118.065163 11084.620117 132.045303 2094.620117 134.060272 11432.709961 144.044373 159846.734375 149.04715 2716.870117 151.09584 2275.899902 162.055099 27008.570312 166.122665 13394.839844 183.14917 11639.080078 188.034119 747412.5625 189.036728 1949.609985 206.044037 2087.469971 216.065399 552933.1875 227.006424 1937.380005 229.059265 3265.0 234.075897 130323.21875 238.215958 12215.580078 255.243073 4825.359863 349.245728 414054.84375 349.283508 104816.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016287311 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_203.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287311 SCANS=8137 55.055191 1588.069946 56.014229 2509.530029 56.026402 1604.170044 67.055267 1747.640015 69.070702 34448.609375 70.065948 2990.590088 71.049927 82812.859375 74.024437 4364.899902 78.61557 1592.349976 81.034126 5136.399902 82.065842 17730.259766 84.081306 9797.299805 86.097076 18818.640625 87.583633 1705.569946 90.055489 6198.259766 90.977409 2288.23999 92.547752 2828.25 98.06057 49713.199219 99.044563 797150.6875 102.055367 24597.0 108.357063 1944.72998 110.06044 106769.351562 112.076057 101801.820312 116.494888 1759.410034 129.102371 395146.875 130.078033 1588.079956 130.086609 12290.120117 137.91272 1523.890015 138.127548 6539.810059 158.117477 17503.109375 166.12265 32412.419922 175.144073 57194.210938 176.070374 1999.540039 181.133362 87162.0 209.128387 1099249.5 223.283722 1739.699951 227.138824 474267.84375 228.160614 2490.139893 255.170074 67554.96875 273.122864 3146.219971 273.179321 9721.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016287313 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)18-12(8-6-7-10-16)14(20)17-11(2)15(21)22/h11-12H,3-10,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=AOTRPDZUEFKQLS-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287313 SCANS=8138 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287315 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-valine_L-asparagine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C23H43N3O5/c1-16(2)13-11-9-7-5-6-8-10-12-14-19(27)25-21(17(3)4)22(29)26-20(28)15-18(24)23(30)31/h16-18,21H,5-15,24H2,1-4H3,(H,25,27)(H,30,31)(H,26,28,29)/t18-,21-/m0/s1 INCHIAUX=SBMPERGUSSNAMM-RXVVDRJESA-N PUBMED=AP_203.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287315 SCANS=8139 55.05526 4157.439941 57.070671 3935.320068 58.0658 3047.040039 67.054878 6338.200195 69.070572 7247.799805 71.086021 3080.969971 72.081573 11122.269531 74.024368 11516.389648 77.958763 1817.02002 78.124397 1845.0 79.054733 6636.25 81.070503 3391.169922 82.514954 1648.650024 83.086128 4202.129883 84.08136 5048.640137 84.74559 1824.27002 84.928749 1767.640015 84.986961 1787.26001 86.468307 2160.530029 90.977074 2586.699951 93.070389 18428.759766 94.608673 1813.339966 95.04892 1973.910034 97.065277 2470.659912 98.060593 19538.539062 101.071159 4597.350098 102.055367 72615.242188 107.086098 13751.379883 109.101608 2238.169922 111.079842 2704.01001 112.112541 2905.469971 113.071274 71979.601562 114.054993 2176.300049 116.070869 12400.730469 127.086853 13301.5 127.111603 3885.159912 130.08638 77380.492188 135.116821 33030.808594 137.963303 1989.790039 144.08049 6692.970215 144.102432 9451.879883 145.060242 4655.109863 146.023941 3086.98999 153.12767 2633.0 154.134689 2696.120117 155.117813 220707.53125 156.101822 4434.100098 156.138229 37178.210938 170.153351 7047.850098 172.144257 27508.669922 173.092178 9223.990234 173.128418 5123.209961 184.169357 30193.460938 198.123642 498510.03125 198.185349 6477.350098 199.107254 14344.69043 201.159698 48344.410156 201.178497 2749.47998 210.165604 4171.279785 210.18512 68660.15625 214.884171 1846.329956 224.200928 8701.839844 227.138916 41750.109375 244.165359 108024.210938 252.205582 2566.820068 253.191071 3196.300049 270.21759 44014.410156 273.18161 2509.409912 280.237579 3984.22998 281.222687 5310.609863 290.207489 35403.160156 294.64975 1965.650024 298.248474 49675.601562 299.231781 3316.469971 307.238708 9187.820312 316.259735 17178.990234 326.281342 9635.759766 327.263214 2989.360107 344.2901 15746.889648 350.2435 174377.875 352.403717 2116.449951 396.281647 66216.390625 396.323456 13535.129883 442.316833 2424.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016287317 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_203.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287317 SCANS=8140 51.250832 1416.599976 52.400558 1583.829956 55.05275 2008.609985 55.05513 29388.630859 57.070782 104441.359375 59.049801 5161.399902 61.849579 1522.810059 67.320061 1559.839966 80.367073 1807.180054 83.086189 49353.539062 88.112823 2728.350098 89.05999 1731.569946 92.547417 3786.47998 98.984627 50154.699219 101.09655 102878.296875 107.085953 1802.689941 116.070969 3274.719971 116.994957 4231.25 125.000221 18224.449219 142.122665 7271.629883 143.010422 56398.339844 144.080841 42131.171875 187.086868 2204.610107 199.072937 290318.40625 200.054138 2217.25 225.088867 5827.310059 243.098907 7670.370117 247.144485 4555.660156 273.142761 2344.149902 299.161346 64785.160156 399.24826 5969.819824 399.428223 8625.339844 404.103241 1693.800049 413.127502 1769.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016287319 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_203.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287319 SCANS=8141 51.250832 1416.599976 52.400558 1583.829956 55.05275 2008.609985 55.05513 29388.630859 57.070782 104441.359375 59.049801 5161.399902 61.849579 1522.810059 67.320061 1559.839966 80.367073 1807.180054 83.086189 49353.539062 88.112823 2728.350098 89.05999 1731.569946 92.547417 3786.47998 98.984627 50154.699219 101.09655 102878.296875 107.085953 1802.689941 116.070969 3274.719971 116.994957 4231.25 125.000221 18224.449219 142.122665 7271.629883 143.010422 56398.339844 144.080841 42131.171875 187.086868 2204.610107 199.072937 290318.40625 200.054138 2217.25 225.088867 5827.310059 243.098907 7670.370117 247.144485 4555.660156 273.142761 2344.149902 299.161346 64785.160156 399.24826 5969.819824 399.428223 8625.339844 404.103241 1693.800049 413.127502 1769.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016287322 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_203.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287322 SCANS=8142 51.024071 3791.25 77.039726 7269.459961 79.054779 12254.0 91.054649 19661.630859 92.547546 3846.02002 93.070488 26452.470703 95.049606 7369.200195 100.841454 2313.439941 103.054657 166472.453125 107.049561 49435.890625 107.635681 2201.530029 120.081047 3703070.25 121.064949 3057.02002 131.049194 104338.6875 148.075439 3990.72998 149.059738 105182.796875 164.920868 4242.160156 166.086258 1957951.125 167.070053 2163.0 211.532288 2128.070068 292.958832 1925.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016287324 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_203.mzML:scan:2003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287324 SCANS=8143 57.510712 1183.209961 64.194237 1193.189941 68.314507 1543.920044 74.934776 1443.77002 99.686333 1431.180054 100.076279 15629.790039 115.054733 2897.75 131.073196 1930.839966 132.080795 10413.969727 159.067841 7417.430176 160.075684 81554.890625 174.810104 1451.51001 188.107254 5246.140137 193.292923 1526.199951 204.065857 2910.550049 220.095856 2390.830078 232.096725 84065.242188 249.123138 6866.100098 314.139038 2176.570068 331.165771 10580.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016287326 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_203.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287326 SCANS=8144 52.017311 1389.51001 81.95826 1284.199951 108.115883 1307.189941 120.081306 2310.310059 160.075958 4171.910156 188.068176 169212.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016287327 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-20(17-27)22(29)26-19(23(30)31)14-11-12-16-24/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20+/m0/s1 INCHIAUX=ISYKYJDZMBWBOA-VQTJNVASSA-N PUBMED=AP_203.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287327 SCANS=8145 63.493221 1577.119995 64.004829 1430.569946 71.08625 4123.819824 81.07045 3550.73999 84.24511 1685.73999 86.097023 4690.720215 88.112717 47874.640625 93.070419 5177.459961 95.086113 4911.790039 97.065392 4281.640137 105.070152 5497.850098 107.085602 5805.959961 109.101967 2720.360107 117.070732 1862.77002 119.086037 8578.030273 121.10125 4338.100098 126.722527 1792.060059 129.070175 2015.23999 131.085632 4911.22998 133.10141 7199.100098 135.080154 4486.299805 135.116516 7014.25 142.900742 1752.949951 143.085876 3646.060059 144.080872 5138.75 145.100922 5517.700195 147.116608 3888.959961 149.096664 1771.069946 155.085526 2841.560059 155.117737 6288.910156 156.121765 3156.860107 156.138611 2961.669922 157.101669 8410.599609 159.116486 8627.320312 161.096085 5162.589844 161.132538 4455.339844 166.15834 9611.200195 169.101395 7629.259766 171.11676 18032.869141 173.095963 2440.129883 173.131989 2631.01001 175.111618 3201.120117 181.101212 3222.320068 183.116623 4818.25 185.132065 14498.370117 186.09166 5039.040039 187.147629 4491.620117 195.117111 5430.350098 197.132675 7827.310059 198.123413 4159.620117 199.127625 3212.320068 199.147446 2369.110107 200.128403 2043.650024 209.132416 4098.850098 211.147919 4997.459961 213.127319 4435.100098 213.163025 4165.600098 215.143082 2409.379883 215.179291 2457.360107 221.133286 2052.060059 223.148026 5135.140137 225.163025 10485.80957 227.142365 2396.780029 235.146225 2314.959961 237.1642 3439.02002 239.142746 4402.080078 243.173935 3678.100098 247.149414 2108.27002 248.200409 3008.179932 251.179749 4205.200195 257.15274 3549.889893 269.224487 1933.349976 277.195038 26464.259766 279.210449 66886.273438 293.22583 4305.540039 297.220398 16882.119141 303.210266 7146.350098 310.817963 1902.420044 315.231567 7511.790039 321.220673 23818.789062 326.246735 2127.219971 339.231506 55241.261719 357.241852 21115.839844 382.350311 2117.040039 388.473511 1934.380005 403.196594 2238.419922 408.325958 103166.796875 426.33606 41279.058594 444.285034 3948.060059 444.34787 57020.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016287330 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)27-22(2)25(30)28-21-18-19-23(28)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,29)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=UUWLNTINIIODEW-NXDWNWMYSA-N PUBMED=AP_203.mzML:scan:3176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287330 SCANS=8146 52.62019 1280.819946 57.070721 2106.320068 66.062088 1720.099976 66.44902 1290.540039 71.08609 2392.780029 85.101837 2453.280029 91.054932 3301.179932 92.546898 3755.149902 93.070389 6549.450195 95.049667 1826.98999 95.086037 1799.369995 103.054741 3593.169922 121.064987 99073.117188 127.465874 1727.890015 138.091476 10181.269531 142.004379 1502.300049 149.096588 6289.629883 158.790359 1779.040039 165.053177 2503.75 193.086182 23179.210938 200.002701 1828.060059 210.112289 22554.539062 210.130264 2504.689941 222.636948 1629.099976 242.247299 2172.570068 283.262268 13480.889648 284.266022 36656.308594 362.306213 3715.310059 380.387817 2346.23999 390.335968 12984.410156 406.293976 10120.94043 410.434265 7151.419922 434.326477 96274.0625 451.462738 3118.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016287332 PEPMASS=323.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)19-11-8-9-13(19)16(21)18-15(17(22)23)12(3)5-2/h1,12-13,15H,5-11H2,2-3H3,(H,18,21)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=NNRCNFGDRSNUSU-YDHLFZDLSA-N PUBMED=AP_203.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287332 SCANS=8147 50.607029 1243.459961 50.768089 1427.98999 54.757839 1095.589966 67.263351 1280.910034 67.711746 1298.859985 69.929024 1196.900024 74.925423 1323.189941 91.054832 2584.969971 93.070152 4289.259766 100.076218 1864.180054 101.439201 1442.910034 102.463768 1496.839966 103.054443 3660.889893 114.962448 1444.619995 116.18203 1257.449951 121.064957 90552.789062 131.603638 1258.300049 138.09079 3832.850098 149.096832 2409.919922 164.070374 6208.25 165.053818 1582.599976 186.091003 6126.169922 193.086288 11134.330078 210.11171 5647.220215 220.132431 7173.370117 248.163971 5003.410156 264.123627 3139.169922 285.317932 1379.0 292.1539 78815.21875 338.221924 1694.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016287334 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-3-13(2)11-18(25)22-16(12-14-7-5-4-6-8-14)19(26)23-17(24)10-9-15(21)20(27)28/h4-8,13,15-16H,3,9-12,21H2,1-2H3,(H,22,25)(H,27,28)(H,23,24,26)/t13?,15-,16-/m0/s1 INCHIAUX=GVEUVDNAMKLJSM-FMYDAXTQSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287334 SCANS=8148 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016287336 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JJNLWUWCAVJZCR-ZZMAAMMKSA-N PUBMED=AP_203.mzML:scan:3120 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287336 SCANS=8149 50.772251 1515.339966 54.889931 1576.050049 57.070499 3042.209961 71.086151 2208.300049 73.06546 2046.890015 87.04464 4580.290039 89.060333 141879.28125 90.063766 21136.0 91.180649 1801.329956 92.547432 3873.51001 103.038986 2260.0 107.070587 11095.040039 108.073639 1905.920044 117.069633 2716.659912 130.086426 10143.030273 133.085983 143961.1875 134.089279 40761.320312 144.080826 161597.75 151.096207 2434.300049 161.1073 17388.099609 163.332397 1989.540039 164.606613 1904.819946 177.111938 37345.421875 178.115555 13815.570312 212.050507 1888.98999 221.137833 4021.25 222.141754 2641.47998 232.024948 2003.099976 239.148788 6178.109863 240.152176 3896.120117 283.174316 4861.790039 284.178772 3532.050049 327.201721 29504.380859 328.20459 39794.769531 362.229218 2418.290039 366.369293 2423.409912 367.375 9628.419922 406.314026 2151.080078 423.337067 10044.55957 425.351654 13362.740234 445.004639 1948.069946 527.497253 15156.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016287338 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=KKMRUGMZQROGKY-WUFINQPMSA-N PUBMED=AP_203.mzML:scan:3313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287338 SCANS=8150 62.741268 1769.140015 64.48307 1544.180054 92.546928 2439.550049 95.087799 1665.77002 98.060638 3346.360107 102.055077 2498.76001 104.872772 1710.390015 106.121902 2209.090088 113.071251 19438.759766 135.639587 2120.409912 141.839539 1922.849976 144.080429 4201.830078 155.11792 26382.240234 156.101944 1998.48999 198.123657 171211.96875 199.107681 7780.600098 227.138855 12347.709961 244.165375 19341.929688 273.181702 3812.689941 292.825073 1998.449951 324.325897 39574.671875 464.383942 5545.450195 510.427582 24907.140625 511.50354 2328.550049 556.44281 7779.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016287340 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,31)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=IMCCSJVLDUKLAL-HEWLLZEPSA-N PUBMED=AP_203.mzML:scan:3171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287340 SCANS=8151 51.740871 1474.300049 56.080101 1745.910034 57.070869 3924.01001 62.407612 1562.300049 65.991417 1671.189941 67.055054 3204.610107 71.086143 6312.129883 83.086014 2228.139893 85.101784 4841.049805 91.05481 6405.950195 93.070511 20009.089844 95.049713 4125.319824 95.085953 5246.589844 100.123177 1706.050049 103.054741 9476.889648 109.10144 3873.48999 109.577843 2225.51001 121.065002 350245.40625 121.84687 1608.26001 122.069344 1926.719971 123.116989 1789.209961 138.0914 36825.890625 149.096161 18835.429688 169.048904 1949.73999 179.260376 2304.649902 182.081345 7622.399902 193.085922 78411.882812 210.112122 86777.226562 242.248474 3922.719971 268.263153 2562.649902 270.280731 2055.48999 271.039734 1934.27002 362.305817 19293.080078 390.335938 42696.148438 406.295166 32983.878906 434.326263 439649.34375 438.465302 9727.049805 479.330902 5345.72998 479.492889 6403.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016287342 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_203.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287342 SCANS=8152 50.87233 1153.170044 51.353531 1369.75 51.8433 1032.390015 53.929371 1352.800049 57.048729 1167.349976 70.06591 134196.65625 74.024323 2428.889893 74.097397 1389.339966 84.152657 1330.280029 86.097076 4469.810059 86.101967 1202.449951 90.05542 6521.890137 91.059158 1199.119995 93.142227 1488.599976 112.11264 3766.649902 116.070923 608528.9375 118.086746 2412.899902 122.027107 5645.399902 130.065567 2332.790039 138.101593 2203.219971 151.983536 5625.5 152.053116 1539.280029 172.043274 1571.599976 222.029999 1776.579956 232.026337 1697.579956 248.397186 1451.410034 273.161285 2391.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016287344 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_203.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287344 SCANS=8153 57.070728 2254.409912 62.423679 1220.619995 70.065514 1516.060059 71.605118 1121.839966 72.081429 6491.669922 74.024757 6616.910156 82.407784 1212.569946 84.081497 3018.340088 85.065521 3863.080078 89.105171 1259.400024 95.06076 5690.100098 96.064217 1703.530029 97.627808 1560.670044 102.055412 31755.070312 113.071457 2717.320068 114.055321 1837.400024 114.092018 2041.670044 116.070869 2960.26001 130.065002 2080.320068 130.086426 28841.529297 142.086411 4334.529785 144.101929 1735.640015 148.07576 1960.619995 149.078949 2338.199951 150.511703 1382.339966 155.117935 31125.900391 156.138214 22281.720703 160.075165 2740.22998 162.091675 2011.369995 163.094482 2130.0 170.059967 2296.959961 172.144379 13979.700195 185.070892 1973.420044 187.086639 12202.69043 187.143982 8492.669922 190.086929 2141.389893 191.089737 3533.590088 201.160583 3596.120117 209.110977 3372.469971 213.102081 2347.290039 256.201416 11527.330078 284.158417 2364.379883 302.113678 3239.050049 302.148315 23921.509766 302.243652 93614.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016287346 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287346 SCANS=8154 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287348 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_203.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287348 SCANS=8155 55.055191 1588.069946 56.014229 2509.530029 56.026402 1604.170044 67.055267 1747.640015 69.070702 34448.609375 70.065948 2990.590088 71.049927 82812.859375 74.024437 4364.899902 78.61557 1592.349976 81.034126 5136.399902 82.065842 17730.259766 84.081306 9797.299805 86.097076 18818.640625 87.583633 1705.569946 90.055489 6198.259766 90.977409 2288.23999 92.547752 2828.25 98.06057 49713.199219 99.044563 797150.6875 102.055367 24597.0 108.357063 1944.72998 110.06044 106769.351562 112.076057 101801.820312 116.494888 1759.410034 129.102371 395146.875 130.078033 1588.079956 130.086609 12290.120117 137.91272 1523.890015 138.127548 6539.810059 158.117477 17503.109375 166.12265 32412.419922 175.144073 57194.210938 176.070374 1999.540039 181.133362 87162.0 209.128387 1099249.5 223.283722 1739.699951 227.138824 474267.84375 228.160614 2490.139893 255.170074 67554.96875 273.122864 3146.219971 273.179321 9721.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016287350 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-15-12-11-13-17(22)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=UGGLJOOTHZVUQT-AOIWGVFYSA-N PUBMED=AP_203.mzML:scan:2903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287350 SCANS=8156 50.301708 1408.550049 54.953259 1279.069946 56.014111 1308.52002 57.06855 1351.079956 57.07074 15406.580078 57.77911 1377.920044 72.081306 2310.300049 74.024231 6772.700195 75.164124 1529.050049 77.926064 1471.839966 84.080688 1807.550049 92.553726 2337.47998 98.060791 8588.950195 101.071159 1711.290039 102.04882 3239.550049 102.055298 39371.601562 102.991119 1754.339966 109.101227 5598.950195 113.071213 18025.480469 116.070808 8026.490234 118.531067 1678.959961 119.085648 10387.139648 120.088921 7232.049805 121.064346 2226.060059 127.086678 5344.810059 127.111862 17953.189453 130.086365 39729.0 144.080658 3285.600098 144.10228 4810.339844 155.117844 34471.5 155.494949 1900.439941 160.07576 2437.169922 184.169662 19129.580078 198.123566 223157.921875 199.107727 3982.330078 201.160553 1810.349976 227.13884 12148.429688 244.165237 58404.171875 273.179932 2138.76001 281.222076 15362.299805 290.20694 28783.369141 324.227661 168059.5625 327.265106 2881.939941 348.155212 3572.699951 370.270111 31402.109375 416.314301 3056.459961 416.362946 7342.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016287352 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287352 SCANS=8157 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287354 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287354 SCANS=8158 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287356 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12+,14-/m1/s1 INCHIAUX=LDJNPRVZSFUVRG-VFJKSUPXSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287356 SCANS=8159 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287358 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12+,14-/m1/s1 INCHIAUX=LDJNPRVZSFUVRG-VFJKSUPXSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287358 SCANS=8160 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287360 PEPMASS=667.541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-proline_L-cysteine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C39H74N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-37(42)41-33-30-31-36(41)38(43)40-35(34-46)39(44)45/h35-36,46H,2-34H2,1H3,(H,40,43)(H,44,45)/t35-,36-/m0/s1 INCHIAUX=YTXXABPNIJWSMV-ZPGRZCPFSA-N PUBMED=AP_203.mzML:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287360 SCANS=8161 81.070267 2237.75 82.092247 2093.080078 92.546707 5215.899902 97.697281 2281.01001 106.63031 2424.959961 107.374847 2031.339966 117.069794 3065.439941 144.08078 187180.125 161.107269 19022.589844 170.940689 2381.870117 217.195374 3023.540039 378.278168 3116.560059 395.305206 31812.199219 413.316223 8000.75 570.482239 2511.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016287362 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=KNCRWSJEUJUKEB-DRZSPHRISA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287362 SCANS=8162 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287364 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287364 SCANS=8163 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287367 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(22-20-21-25-32)30(36)34-28(31(37)38)24-26-39-2/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/b11-10-/t27-,28-/m0/s1 INCHIAUX=OCASFZIQZZNCQK-FOJSFJRRSA-N PUBMED=AP_203.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287367 SCANS=8164 52.447189 1551.319946 52.679329 1536.030029 64.643127 1952.410034 66.775269 2094.159912 68.05043 3039.929932 75.031448 1767.880005 82.866989 1930.160034 83.060867 5775.97998 90.976639 2697.340088 92.546944 4482.609863 95.060928 134003.765625 100.999138 1852.459961 107.732094 1817.030029 112.087318 188146.046875 119.086143 2384.889893 133.101822 2731.320068 145.10112 3836.22998 147.116943 3348.100098 149.133469 2713.350098 159.092621 3101.800049 171.399902 1919.589966 173.132477 2612.419922 184.446243 2292.800049 187.148575 3559.209961 199.148987 1952.680054 201.16449 3147.25 247.058731 2520.330078 281.16275 3570.129883 388.906525 2137.570068 415.212891 2483.629883 418.322723 3642.399902 436.332581 31020.0 454.342712 58668.179688 465.104462 2087.110107 529.337646 5396.700195 552.413391 5761.169922 570.426331 284585.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016287369 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287369 SCANS=8165 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287371 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287371 SCANS=8166 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287373 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287373 SCANS=8167 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287375 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287375 SCANS=8168 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287377 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-15(23)11-10-13(19)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,21,24)(H,25,26)(H,20,22,23)/t13-,16-/m0/s1 INCHIAUX=TVNZNEMSAKHMRO-BBRMVZONSA-N PUBMED=AP_203.mzML:scan:1594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287377 SCANS=8169 55.054989 4340.75 61.70615 1316.680054 74.024498 2435.449951 74.417648 1486.130005 83.049797 62398.449219 102.055237 7311.799805 113.071114 2025.920044 120.979271 1366.209961 130.086411 4924.399902 155.117691 3624.600098 198.123489 32953.410156 208.547867 1546.969971 237.159424 9352.669922 244.164719 6355.290039 280.165344 99691.429688 290.207001 4046.139893 299.122742 1629.849976 326.206482 11667.799805 386.972809 1567.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016287379 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)20-14(21)7-6-12(18)16(23)19-13(17(24)25)8-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZRXOXLRJUMUZQS-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287379 SCANS=8170 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287381 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)20-14(21)7-6-12(18)16(23)19-13(17(24)25)8-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZRXOXLRJUMUZQS-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287381 SCANS=8171 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287383 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-threonine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H61N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(36)34-29(26(2)35)30(37)33-25-22-21-23-27(32)31(38)39/h26-27,29,35H,3-25,32H2,1-2H3,(H,33,37)(H,34,36)(H,38,39)/t26-,27+,29+/m1/s1 INCHIAUX=ILSOSLLYLFPDEY-XQFUHLNNSA-N PUBMED=AP_203.mzML:scan:3313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287383 SCANS=8172 62.741268 1769.140015 64.48307 1544.180054 92.546928 2439.550049 95.087799 1665.77002 98.060638 3346.360107 102.055077 2498.76001 104.872772 1710.390015 106.121902 2209.090088 113.071251 19438.759766 135.639587 2120.409912 141.839539 1922.849976 144.080429 4201.830078 155.11792 26382.240234 156.101944 1998.48999 198.123657 171211.96875 199.107681 7780.600098 227.138855 12347.709961 244.165375 19341.929688 273.181702 3812.689941 292.825073 1998.449951 324.325897 39574.671875 464.383942 5545.450195 510.427582 24907.140625 511.50354 2328.550049 556.44281 7779.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016287385 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-10(7-24)12(21)19-9(13(22)23)4-3-5-17-14(15)16/h8-10,24H,3-7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=CTLKESIZZOXPMX-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287385 SCANS=8173 51.007118 1347.130005 54.117859 1421.839966 55.05518 22122.439453 56.014221 2998.530029 56.050308 1535.170044 61.6651 1636.550049 65.870117 1844.209961 67.38131 1434.300049 69.034317 8149.310059 70.06591 9091.379883 71.284767 1556.939941 72.081497 3796.73999 74.024323 17315.240234 77.008507 1864.76001 80.935806 1757.5 84.081444 11763.759766 86.778374 2041.800049 88.874313 1555.349976 92.547333 4361.850098 96.842247 1725.300049 98.060539 372090.03125 101.071373 7541.129883 102.055367 63802.089844 110.096947 2475.840088 110.145691 1941.599976 112.112556 2470.22998 113.071274 57108.671875 114.055138 6477.029785 116.070992 11690.549805 127.086693 11301.900391 128.070923 10612.570312 130.06543 17315.300781 130.086319 48708.878906 132.080856 6770.870117 141.223358 1734.48999 144.081131 9820.530273 144.101898 17832.369141 145.060867 2420.870117 153.101868 5070.720215 154.134003 5405.209961 155.070053 2403.77002 155.104935 3143.209961 155.117783 73350.382812 156.102219 8294.209961 158.096481 6878.410156 160.075623 156078.234375 167.073135 2276.030029 168.067261 2721.060059 168.08049 16202.660156 177.101898 11310.610352 180.113022 5660.72998 181.096893 2332.639893 186.091263 143640.90625 198.104385 2154.149902 198.123642 208993.59375 199.107834 26738.599609 224.102829 216945.640625 226.154785 20275.349609 227.117554 3317.97998 227.138687 37776.800781 232.076569 2509.850098 242.113251 80536.890625 252.136536 1925.77002 270.144592 716071.1875 316.186829 26243.539062 362.183929 2156.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016287387 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-16(23)13-14(20)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,25)/t14-,15-/m0/s1 INCHIAUX=MCKYCLIWKRKXAU-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287387 SCANS=8174 62.612358 1376.290039 67.054916 2129.449951 72.081299 5407.060059 74.024094 1843.949951 75.026001 1407.030029 75.368896 1839.859985 82.02684 1885.329956 94.167183 1518.680054 97.817841 1574.51001 98.060593 4373.160156 101.070953 2359.620117 102.055519 8669.450195 110.097092 1970.97998 113.071213 25371.449219 116.070396 1780.300049 124.075409 1922.880005 127.086563 6118.419922 130.086136 4582.939941 145.060257 3761.98999 153.22438 1572.780029 154.133362 1868.23999 155.117828 68265.007812 156.101562 2650.810059 166.12265 18163.880859 172.144104 3199.199951 173.091614 3820.280029 182.494339 1591.170044 185.09285 3721.040039 198.123596 94669.546875 199.107758 3858.929932 207.58548 1495.829956 208.144867 1702.359985 227.138748 35594.621094 244.164886 20798.890625 248.177002 1884.969971 266.187134 2438.47998 338.206757 48008.429688 369.699768 1803.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016287389 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_203.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287389 SCANS=8175 56.86816 1385.660034 61.542049 1519.280029 65.694206 1447.26001 74.060913 2212.540039 77.039574 3268.090088 84.081482 6418.419922 91.054817 87168.28125 92.547493 2043.76001 95.049667 42254.441406 95.061111 1940.910034 103.054741 5201.720215 107.049767 4740.799805 109.065193 4934.450195 112.112991 1570.22998 116.96653 12909.950195 118.065643 5973.959961 119.049408 199355.359375 121.064919 8176.080078 123.044258 296042.0625 125.772537 2096.850098 136.07576 884336.8125 137.060013 3607.379883 137.98912 2657.76001 139.982407 3857.780029 141.997711 3819.280029 144.065704 7388.959961 147.044067 133792.265625 151.981552 1762.47998 153.854584 1903.069946 153.997818 5062.089844 165.054657 713163.9375 172.008316 167494.5 173.988159 4694.009766 181.992462 3155.929932 182.081192 510251.875 186.995712 6766.779785 200.003265 145870.265625 223.019867 3170.669922 227.0504 2089.77002 237.123215 21382.169922 255.045273 4812.910156 255.131439 6961.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016287391 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_203.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287391 SCANS=8176 52.279091 1288.869995 53.226799 1402.180054 56.050419 84110.148438 61.00843 2108.129883 61.011551 42236.429688 61.557419 1374.099976 66.342201 1336.02002 72.081642 2348.320068 73.656487 1395.609985 74.024368 8363.379883 74.060867 9292.25 82.527222 1558.880005 84.044991 6237.620117 84.081543 3880.129883 85.028999 4695.459961 87.026993 20955.779297 102.05542 69546.023438 104.053307 379100.9375 105.001129 1982.310059 105.037682 2429.899902 112.11245 3236.449951 129.138901 3230.939941 133.031891 438019.6875 138.102768 1921.829956 139.038696 2071.669922 140.03418 6345.759766 150.058411 824846.75 152.101395 3662.129883 158.044708 11726.019531 168.058777 6508.200195 173.682602 1424.410034 177.365616 1706.369995 186.070068 4522.089844 218.220612 1644.319946 220.473419 1808.030029 273.149658 2167.97998 307.089874 1943.319946 307.162354 2643.790039 307.2677 3456.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016287393 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-13(9-10(2)3)16(23)20-14(21)8-7-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=LZQYDUBKMOSUBM-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287393 SCANS=8177 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287395 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-13(9-10(2)3)16(23)20-14(21)8-7-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=LZQYDUBKMOSUBM-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287395 SCANS=8178 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287397 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-14(24)10-11-18(25)22-17(13-15-7-3-2-4-8-15)19(26)23-16(20(27)28)9-5-6-12-21/h2-4,7-8,16-17H,5-6,9-13,21H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=JIDGONCYOVTTAP-IRXDYDNUSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287397 SCANS=8179 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016287399 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-12(7-8-14(18)21)16(23)20-13(17(24)25)9-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=FZQXEAISKSISNI-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287399 SCANS=8180 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287402 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)19-12(7-8-14(18)21)16(23)20-13(17(24)25)9-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=FZQXEAISKSISNI-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287402 SCANS=8181 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287404 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(18)6-4-5-9-19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRBGCQLTYHHSFI-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287404 SCANS=8182 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287406 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(17(24)25)20-16(23)13(18)6-4-5-9-19-15(22)8-7-12(3)21/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=SRBGCQLTYHHSFI-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287406 SCANS=8183 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287408 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287408 SCANS=8184 53.475609 1384.280029 55.132401 1246.160034 57.08572 1206.569946 58.723881 1208.790039 61.597401 1431.930054 84.081146 1959.900024 86.097023 1523.48999 87.202606 1695.099976 91.054733 5994.970215 92.47821 1588.23999 95.04969 4676.640137 99.044388 4586.450195 112.087097 2726.22998 118.064919 1452.040039 119.0494 21475.230469 120.995331 2236.399902 123.044273 29355.779297 124.07618 1808.310059 131.874451 1435.319946 136.075745 91899.382812 147.044189 14689.080078 150.043381 1410.380005 151.983521 1545.910034 154.032516 2004.209961 158.046295 1855.430054 165.054581 79635.109375 182.081131 75234.226562 184.003845 1714.640015 187.668259 1521.390015 192.033234 3884.439941 194.049118 3494.030029 200.038147 2994.530029 201.044678 1509.23999 210.04335 3297.899902 212.05925 4511.990234 218.048096 4436.049805 224.662674 1717.97998 238.038513 8301.679688 256.048645 16702.189453 266.033478 5300.72998 321.057098 1885.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016287410 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287410 SCANS=8185 51.087349 1260.689941 53.39473 1303.329956 63.56052 1303.579956 63.715099 1561.22998 67.404587 1565.380005 71.086281 2526.810059 72.081558 9054.94043 74.024353 1611.76001 75.562607 1344.369995 83.983803 1339.430054 89.060387 3623.209961 98.060539 2857.699951 102.055267 7874.879883 113.071243 15755.410156 116.070847 1990.930054 127.086693 6368.080078 130.086349 6925.290039 132.307983 1544.0 133.085892 4562.120117 141.841202 1722.640015 145.06102 6297.080078 155.104996 3064.939941 155.117813 63057.011719 170.153839 13740.040039 172.143875 4345.180176 173.092224 9139.160156 177.111755 1996.130005 189.101654 3062.47998 198.123657 121345.390625 227.138748 31924.449219 244.165421 40658.859375 252.205887 1685.930054 342.23877 44511.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016287412 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287412 SCANS=8186 50.520691 1222.699951 58.238762 1234.26001 61.38414 1382.5 62.67308 1254.26001 65.230972 1287.030029 65.79393 1451.959961 71.086258 2148.929932 76.911552 1425.579956 88.965042 1371.27002 89.060181 6229.939941 91.780884 1487.339966 99.080856 4201.350098 102.055344 6405.779785 112.822182 1616.910034 113.072067 1639.869995 116.825104 1363.530029 130.086304 5367.680176 133.085968 5109.290039 138.137115 1458.410034 138.670151 1481.959961 139.670746 1580.040039 144.10231 2225.909912 155.117813 5657.810059 156.138458 2916.719971 159.656113 1437.51001 168.559189 1578.969971 177.112411 1763.609985 198.123795 33451.519531 216.449417 1664.25 238.375061 2066.030029 244.165161 7366.709961 253.191513 3020.080078 256.481781 1604.050049 290.20578 4847.669922 296.196411 26494.630859 308.91394 1728.069946 318.858582 1655.180054 342.237244 3264.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016287414 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287414 SCANS=8187 53.253601 1300.339966 71.086227 13719.919922 74.024437 2883.790039 75.287239 1549.459961 88.119728 1807.73999 89.060249 5903.049805 96.837196 1621.459961 98.060539 7045.629883 99.080856 11059.469727 100.112633 2262.22998 102.055367 19001.789062 112.11216 1884.209961 113.071213 31062.789062 114.05526 2054.350098 116.070686 4052.830078 127.08712 2847.169922 130.086319 19725.050781 133.085831 3296.98999 136.283768 1549.920044 136.527191 1529.109985 155.11792 39158.730469 156.102066 2697.919922 156.13826 64432.128906 177.111862 1805.160034 198.123566 303579.6875 199.107178 10935.459961 223.07782 1672.199951 227.138687 14961.269531 244.165176 46385.089844 245.266144 1868.910034 253.190872 2884.73999 273.18042 4931.259766 290.207306 18199.470703 296.196564 50487.078125 342.198334 2527.159912 342.238617 38220.039062 388.140167 6280.700195 388.273407 2118.860107 408.853271 1936.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016287416 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-lysine_L-threonine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H61N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(36)33-25-22-21-23-27(32)30(37)34-29(26(2)35)31(38)39/h26-27,29,35H,3-25,32H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,27+,29+/m1/s1 INCHIAUX=FOCDMJOLCFAWBM-XQFUHLNNSA-N PUBMED=AP_203.mzML:scan:3313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287416 SCANS=8188 62.741268 1769.140015 64.48307 1544.180054 92.546928 2439.550049 95.087799 1665.77002 98.060638 3346.360107 102.055077 2498.76001 104.872772 1710.390015 106.121902 2209.090088 113.071251 19438.759766 135.639587 2120.409912 141.839539 1922.849976 144.080429 4201.830078 155.11792 26382.240234 156.101944 1998.48999 198.123657 171211.96875 199.107681 7780.600098 227.138855 12347.709961 244.165375 19341.929688 273.181702 3812.689941 292.825073 1998.449951 324.325897 39574.671875 464.383942 5545.450195 510.427582 24907.140625 511.50354 2328.550049 556.44281 7779.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016287418 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_203.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287418 SCANS=8189 57.070728 2254.409912 62.423679 1220.619995 70.065514 1516.060059 71.605118 1121.839966 72.081429 6491.669922 74.024757 6616.910156 82.407784 1212.569946 84.081497 3018.340088 85.065521 3863.080078 89.105171 1259.400024 95.06076 5690.100098 96.064217 1703.530029 97.627808 1560.670044 102.055412 31755.070312 113.071457 2717.320068 114.055321 1837.400024 114.092018 2041.670044 116.070869 2960.26001 130.065002 2080.320068 130.086426 28841.529297 142.086411 4334.529785 144.101929 1735.640015 148.07576 1960.619995 149.078949 2338.199951 150.511703 1382.339966 155.117935 31125.900391 156.138214 22281.720703 160.075165 2740.22998 162.091675 2011.369995 163.094482 2130.0 170.059967 2296.959961 172.144379 13979.700195 185.070892 1973.420044 187.086639 12202.69043 187.143982 8492.669922 190.086929 2141.389893 191.089737 3533.590088 201.160583 3596.120117 209.110977 3372.469971 213.102081 2347.290039 256.201416 11527.330078 284.158417 2364.379883 302.113678 3239.050049 302.148315 23921.509766 302.243652 93614.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016287420 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)26-20(17-27)22(29)25-16-12-11-14-19(24)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)/t19-,20+/m0/s1 INCHIAUX=QSOXDFYZRMMYSZ-VQTJNVASSA-N PUBMED=AP_203.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287420 SCANS=8190 63.493221 1577.119995 64.004829 1430.569946 71.08625 4123.819824 81.07045 3550.73999 84.24511 1685.73999 86.097023 4690.720215 88.112717 47874.640625 93.070419 5177.459961 95.086113 4911.790039 97.065392 4281.640137 105.070152 5497.850098 107.085602 5805.959961 109.101967 2720.360107 117.070732 1862.77002 119.086037 8578.030273 121.10125 4338.100098 126.722527 1792.060059 129.070175 2015.23999 131.085632 4911.22998 133.10141 7199.100098 135.080154 4486.299805 135.116516 7014.25 142.900742 1752.949951 143.085876 3646.060059 144.080872 5138.75 145.100922 5517.700195 147.116608 3888.959961 149.096664 1771.069946 155.085526 2841.560059 155.117737 6288.910156 156.121765 3156.860107 156.138611 2961.669922 157.101669 8410.599609 159.116486 8627.320312 161.096085 5162.589844 161.132538 4455.339844 166.15834 9611.200195 169.101395 7629.259766 171.11676 18032.869141 173.095963 2440.129883 173.131989 2631.01001 175.111618 3201.120117 181.101212 3222.320068 183.116623 4818.25 185.132065 14498.370117 186.09166 5039.040039 187.147629 4491.620117 195.117111 5430.350098 197.132675 7827.310059 198.123413 4159.620117 199.127625 3212.320068 199.147446 2369.110107 200.128403 2043.650024 209.132416 4098.850098 211.147919 4997.459961 213.127319 4435.100098 213.163025 4165.600098 215.143082 2409.379883 215.179291 2457.360107 221.133286 2052.060059 223.148026 5135.140137 225.163025 10485.80957 227.142365 2396.780029 235.146225 2314.959961 237.1642 3439.02002 239.142746 4402.080078 243.173935 3678.100098 247.149414 2108.27002 248.200409 3008.179932 251.179749 4205.200195 257.15274 3549.889893 269.224487 1933.349976 277.195038 26464.259766 279.210449 66886.273438 293.22583 4305.540039 297.220398 16882.119141 303.210266 7146.350098 310.817963 1902.420044 315.231567 7511.790039 321.220673 23818.789062 326.246735 2127.219971 339.231506 55241.261719 357.241852 21115.839844 382.350311 2117.040039 388.473511 1934.380005 403.196594 2238.419922 408.325958 103166.796875 426.33606 41279.058594 444.285034 3948.060059 444.34787 57020.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016287422 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_203.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287422 SCANS=8191 50.556839 1063.98999 60.1786 1192.040039 60.190022 1160.109985 69.071083 1314.540039 84.08152 2229.01001 86.097054 11576.860352 91.054527 5110.22998 95.04966 2015.660034 95.859154 1410.290039 106.623489 1668.699951 112.112694 2110.969971 119.0495 12363.209961 121.065277 1481.349976 123.044167 15881.230469 129.138687 2569.439941 132.102005 10267.929688 136.075821 56631.820312 136.472794 1332.060059 144.013519 5766.430176 147.043839 8713.549805 165.040817 2991.449951 165.054611 50508.78125 165.277573 1427.119995 182.081161 52457.039062 182.097183 3089.25 192.03241 2387.669922 199.06543 1337.199951 212.0755 2402.449951 214.092529 1631.410034 223.325317 1243.170044 240.232605 3831.850098 268.26358 5999.850098 330.547394 1562.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016287424 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_203.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287424 SCANS=8192 51.024071 3791.25 77.039726 7269.459961 79.054779 12254.0 91.054649 19661.630859 92.547546 3846.02002 93.070488 26452.470703 95.049606 7369.200195 100.841454 2313.439941 103.054657 166472.453125 107.049561 49435.890625 107.635681 2201.530029 120.081047 3703070.25 121.064949 3057.02002 131.049194 104338.6875 148.075439 3990.72998 149.059738 105182.796875 164.920868 4242.160156 166.086258 1957951.125 167.070053 2163.0 211.532288 2128.070068 292.958832 1925.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016287426 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_203.mzML:scan:2003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287426 SCANS=8193 57.510712 1183.209961 64.194237 1193.189941 68.314507 1543.920044 74.934776 1443.77002 99.686333 1431.180054 100.076279 15629.790039 115.054733 2897.75 131.073196 1930.839966 132.080795 10413.969727 159.067841 7417.430176 160.075684 81554.890625 174.810104 1451.51001 188.107254 5246.140137 193.292923 1526.199951 204.065857 2910.550049 220.095856 2390.830078 232.096725 84065.242188 249.123138 6866.100098 314.139038 2176.570068 331.165771 10580.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016287428 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_203.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287428 SCANS=8194 52.017311 1389.51001 81.95826 1284.199951 108.115883 1307.189941 120.081306 2310.310059 160.075958 4171.910156 188.068176 169212.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016287430 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_203.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287430 SCANS=8195 55.055191 1588.069946 56.014229 2509.530029 56.026402 1604.170044 67.055267 1747.640015 69.070702 34448.609375 70.065948 2990.590088 71.049927 82812.859375 74.024437 4364.899902 78.61557 1592.349976 81.034126 5136.399902 82.065842 17730.259766 84.081306 9797.299805 86.097076 18818.640625 87.583633 1705.569946 90.055489 6198.259766 90.977409 2288.23999 92.547752 2828.25 98.06057 49713.199219 99.044563 797150.6875 102.055367 24597.0 108.357063 1944.72998 110.06044 106769.351562 112.076057 101801.820312 116.494888 1759.410034 129.102371 395146.875 130.078033 1588.079956 130.086609 12290.120117 137.91272 1523.890015 138.127548 6539.810059 158.117477 17503.109375 166.12265 32412.419922 175.144073 57194.210938 176.070374 1999.540039 181.133362 87162.0 209.128387 1099249.5 223.283722 1739.699951 227.138824 474267.84375 228.160614 2490.139893 255.170074 67554.96875 273.122864 3146.219971 273.179321 9721.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016287432 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_glycine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)26-21-24(29)27-22(2)25(30)31/h22H,3-21H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/t22-/m0/s1 INCHIAUX=RMEOFORAYCKNCX-QFIPXVFZSA-N PUBMED=AP_203.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287432 SCANS=8196 51.66885 1256.26001 55.05513 1683.670044 64.175827 1519.439941 67.055107 3617.540039 69.070663 3248.889893 69.607147 1777.310059 72.08139 6857.009766 73.894287 1631.800049 79.054817 1714.390015 81.070686 9602.80957 83.086037 2575.439941 86.097153 5431.850098 88.11264 2185.560059 90.977074 4774.330078 91.054688 2247.679932 93.070168 2084.48999 95.085808 11114.200195 98.060593 25601.789062 107.085938 2252.5 109.101463 5990.910156 115.078682 3307.149902 115.086861 65919.703125 116.040909 1778.030029 119.085411 2599.02002 121.101257 4620.569824 123.117241 4330.950195 129.10228 2128.280029 132.081207 2314.530029 133.101303 4672.080078 137.095718 1724.089966 137.646057 1703.189941 144.08078 25157.039062 144.102173 2414.300049 145.083694 11761.80957 147.116852 3092.139893 149.02298 2192.090088 149.132446 2052.040039 158.964157 3800.449951 160.062607 3768.830078 160.075562 49988.421875 161.10762 2273.469971 161.130142 2383.709961 172.169754 2530.409912 173.619278 1638.790039 177.102692 2839.860107 211.143112 2067.120117 211.82756 1728.319946 228.231934 3638.27002 238.217316 1720.060059 245.226166 5203.459961 263.236359 4924.339844 274.871002 1802.540039 292.250946 1700.52002 334.309967 2066.879883 349.321594 3505.139893 351.336731 4139.890137 359.305054 5727.700195 377.315796 106207.421875 396.419373 28540.009766 424.321106 2329.840088 441.316284 43704.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016287434 PEPMASS=388.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-threonine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H33N3O6/c1-3-4-5-6-7-8-9-10-15(24)21-16(12(2)22)17(25)20-13(18(26)27)11-14(19)23/h12-13,16,22H,3-11H2,1-2H3,(H2,19,23)(H,20,25)(H,21,24)(H,26,27)/t12-,13+,16+/m1/s1 INCHIAUX=BFWDGRRIZOMYEH-WWGRRREGSA-N PUBMED=AP_203.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287434 SCANS=8197 54.027039 1290.300049 60.468632 1351.829956 62.092312 1292.329956 75.787338 1418.359985 85.46962 1445.930054 89.060211 3766.030029 99.044571 12566.570312 102.05542 1692.959961 116.206192 1470.869995 123.036751 1392.910034 130.085968 2315.050049 133.086227 3647.919922 135.905869 1455.329956 152.107025 4383.319824 155.117996 4142.129883 198.123291 7283.910156 234.159607 2360.790039 290.207306 2845.149902 296.159454 11947.790039 324.191589 4566.290039 371.22403 1715.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016287436 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287436 SCANS=8198 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287439 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)16-11(4)14(19)17-13(15(20)21)10(3)6-2/h1,10-11,13H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=BPLBTPMUWRBXCS-GVXVVHGQSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287439 SCANS=8199 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287441 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-13(21)8-7-12(18)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10?,11-,12-,15-/m0/s1 INCHIAUX=LTBGJFAVAINYNE-IMBDAFASSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287441 SCANS=8200 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287443 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-13(21)8-7-12(18)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10?,11-,12-,15-/m0/s1 INCHIAUX=LTBGJFAVAINYNE-IMBDAFASSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287443 SCANS=8201 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287445 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)26-21(4)24(29)27-23(25(30)31)20(3)6-2/h20-21,23H,5-19H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=MBZGFEPDACTIMI-FUDKSRODSA-N PUBMED=AP_203.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287445 SCANS=8202 51.66885 1256.26001 55.05513 1683.670044 64.175827 1519.439941 67.055107 3617.540039 69.070663 3248.889893 69.607147 1777.310059 72.08139 6857.009766 73.894287 1631.800049 79.054817 1714.390015 81.070686 9602.80957 83.086037 2575.439941 86.097153 5431.850098 88.11264 2185.560059 90.977074 4774.330078 91.054688 2247.679932 93.070168 2084.48999 95.085808 11114.200195 98.060593 25601.789062 107.085938 2252.5 109.101463 5990.910156 115.078682 3307.149902 115.086861 65919.703125 116.040909 1778.030029 119.085411 2599.02002 121.101257 4620.569824 123.117241 4330.950195 129.10228 2128.280029 132.081207 2314.530029 133.101303 4672.080078 137.095718 1724.089966 137.646057 1703.189941 144.08078 25157.039062 144.102173 2414.300049 145.083694 11761.80957 147.116852 3092.139893 149.02298 2192.090088 149.132446 2052.040039 158.964157 3800.449951 160.062607 3768.830078 160.075562 49988.421875 161.10762 2273.469971 161.130142 2383.709961 172.169754 2530.409912 173.619278 1638.790039 177.102692 2839.860107 211.143112 2067.120117 211.82756 1728.319946 228.231934 3638.27002 238.217316 1720.060059 245.226166 5203.459961 263.236359 4924.339844 274.871002 1802.540039 292.250946 1700.52002 334.309967 2066.879883 349.321594 3505.139893 351.336731 4139.890137 359.305054 5727.700195 377.315796 106207.421875 396.419373 28540.009766 424.321106 2329.840088 441.316284 43704.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016287447 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287447 SCANS=8203 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287449 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287449 SCANS=8204 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287451 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12-,15-/m0/s1 INCHIAUX=RPOUVTNYHXCBFC-HUBLWGQQSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287451 SCANS=8205 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287453 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12-,15-/m0/s1 INCHIAUX=RPOUVTNYHXCBFC-HUBLWGQQSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287453 SCANS=8206 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287455 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287455 SCANS=8207 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287457 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287457 SCANS=8208 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287459 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-3-13(2)11-18(25)22-15(9-10-17(21)24)19(26)23-16(20(27)28)12-14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t13?,15-,16-/m0/s1 INCHIAUX=NEFKIFWGATWRFN-FMYDAXTQSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287459 SCANS=8209 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016287461 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287461 SCANS=8210 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287463 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287463 SCANS=8211 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287466 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287466 SCANS=8212 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287468 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287468 SCANS=8213 51.250832 1416.599976 52.400558 1583.829956 55.05275 2008.609985 55.05513 29388.630859 57.070782 104441.359375 59.049801 5161.399902 61.849579 1522.810059 67.320061 1559.839966 80.367073 1807.180054 83.086189 49353.539062 88.112823 2728.350098 89.05999 1731.569946 92.547417 3786.47998 98.984627 50154.699219 101.09655 102878.296875 107.085953 1802.689941 116.070969 3274.719971 116.994957 4231.25 125.000221 18224.449219 142.122665 7271.629883 143.010422 56398.339844 144.080841 42131.171875 187.086868 2204.610107 199.072937 290318.40625 200.054138 2217.25 225.088867 5827.310059 243.098907 7670.370117 247.144485 4555.660156 273.142761 2344.149902 299.161346 64785.160156 399.24826 5969.819824 399.428223 8625.339844 404.103241 1693.800049 413.127502 1769.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016287470 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)26-20(17-27)22(29)25-16-12-11-14-19(24)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=QSOXDFYZRMMYSZ-PMACEKPBSA-N PUBMED=AP_203.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287470 SCANS=8214 63.493221 1577.119995 64.004829 1430.569946 71.08625 4123.819824 81.07045 3550.73999 84.24511 1685.73999 86.097023 4690.720215 88.112717 47874.640625 93.070419 5177.459961 95.086113 4911.790039 97.065392 4281.640137 105.070152 5497.850098 107.085602 5805.959961 109.101967 2720.360107 117.070732 1862.77002 119.086037 8578.030273 121.10125 4338.100098 126.722527 1792.060059 129.070175 2015.23999 131.085632 4911.22998 133.10141 7199.100098 135.080154 4486.299805 135.116516 7014.25 142.900742 1752.949951 143.085876 3646.060059 144.080872 5138.75 145.100922 5517.700195 147.116608 3888.959961 149.096664 1771.069946 155.085526 2841.560059 155.117737 6288.910156 156.121765 3156.860107 156.138611 2961.669922 157.101669 8410.599609 159.116486 8627.320312 161.096085 5162.589844 161.132538 4455.339844 166.15834 9611.200195 169.101395 7629.259766 171.11676 18032.869141 173.095963 2440.129883 173.131989 2631.01001 175.111618 3201.120117 181.101212 3222.320068 183.116623 4818.25 185.132065 14498.370117 186.09166 5039.040039 187.147629 4491.620117 195.117111 5430.350098 197.132675 7827.310059 198.123413 4159.620117 199.127625 3212.320068 199.147446 2369.110107 200.128403 2043.650024 209.132416 4098.850098 211.147919 4997.459961 213.127319 4435.100098 213.163025 4165.600098 215.143082 2409.379883 215.179291 2457.360107 221.133286 2052.060059 223.148026 5135.140137 225.163025 10485.80957 227.142365 2396.780029 235.146225 2314.959961 237.1642 3439.02002 239.142746 4402.080078 243.173935 3678.100098 247.149414 2108.27002 248.200409 3008.179932 251.179749 4205.200195 257.15274 3549.889893 269.224487 1933.349976 277.195038 26464.259766 279.210449 66886.273438 293.22583 4305.540039 297.220398 16882.119141 303.210266 7146.350098 310.817963 1902.420044 315.231567 7511.790039 321.220673 23818.789062 326.246735 2127.219971 339.231506 55241.261719 357.241852 21115.839844 382.350311 2117.040039 388.473511 1934.380005 403.196594 2238.419922 408.325958 103166.796875 426.33606 41279.058594 444.285034 3948.060059 444.34787 57020.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016287472 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_203.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287472 SCANS=8215 51.44902 1270.27002 52.13768 1240.930054 54.966042 1307.290039 70.711288 1290.579956 71.086281 17856.269531 91.054703 10667.240234 93.064827 2834.459961 93.070427 34281.058594 95.049606 5792.660156 99.080917 14406.549805 103.034576 1440.900024 103.054718 18602.580078 105.07045 2480.439941 110.156487 1633.449951 116.107567 3857.439941 121.065018 524964.4375 138.091324 50455.878906 142.122223 2213.679932 144.138397 2294.51001 144.9991 1526.430054 149.096085 27086.279297 165.054886 4444.589844 182.081314 13074.259766 190.586411 1624.02002 193.085953 109117.203125 202.112289 1777.540039 210.112396 106231.59375 228.123093 1716.130005 236.164154 26226.990234 264.195679 51314.050781 280.154419 44974.621094 308.185333 316817.875 325.246338 4286.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016287474 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_203.mzML:scan:2668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287474 SCANS=8216 53.716419 1848.109985 53.719131 1378.709961 71.082771 3056.129883 71.086327 39382.839844 82.666687 1447.27002 91.054901 8569.80957 92.678421 1289.680054 93.070473 23017.160156 95.049828 4764.819824 99.081383 10100.320312 103.054733 15608.610352 105.045624 1813.02002 108.437157 1942.800049 116.107628 1828.650024 121.065063 367064.84375 138.091446 37082.351562 149.096146 18663.460938 149.207016 1612.109985 157.029449 1385.969971 173.178116 1564.73999 179.537125 1729.140015 182.081299 7682.319824 193.085907 85322.507812 210.112396 95191.148438 236.164307 20237.460938 264.195862 41474.089844 280.154297 34774.601562 308.185455 336789.25 325.272705 1846.890015 334.988098 1506.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016287477 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=WZSCAQRLNGDNHH-AAEUAGOBSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287477 SCANS=8217 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287479 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-13(10-11(2)3)16(23)20-12(17(24)25)8-9-14(18)21/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=GAEDXSZITYXEIF-STQMWFEESA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287479 SCANS=8218 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287481 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-13(10-11(2)3)16(23)20-12(17(24)25)8-9-14(18)21/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=GAEDXSZITYXEIF-STQMWFEESA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287481 SCANS=8219 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287483 PEPMASS=259.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h8-9H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=NIPGDTHNQKDOBW-IUCAKERBSA-N PUBMED=AP_203.mzML:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287483 SCANS=8220 51.005489 1063.069946 55.055099 1519.22998 59.14106 1255.699951 63.153061 1068.030029 63.20578 1110.670044 70.392754 1278.339966 71.04995 8124.799805 72.081329 2424.399902 82.065826 1851.349976 83.159782 1186.27002 86.676064 1205.22998 98.060623 33279.910156 99.044579 60069.011719 102.055359 2675.820068 110.060493 16638.779297 115.087044 16899.730469 116.070618 4455.720215 144.081131 10345.480469 144.101883 5754.310059 152.107025 16550.240234 161.128464 2871.590088 167.118088 13572.719727 171.11261 3272.879883 195.112915 213480.4375 213.123444 42820.238281 241.102921 17188.75 241.124878 1865.969971 241.133118 1810.619995 241.154541 15848.169922 241.177139 2233.310059 259.086121 1913.5 259.113708 39135.648438 259.141815 1412.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016287485 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)13(18)16-12(9(2)3)14(19)17-8-6-7-11(17)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=WVGCQKDWLJNOGG-AMYKANGRSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287485 SCANS=8221 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287487 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287487 SCANS=8222 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287489 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287489 SCANS=8223 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287491 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-asparagine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H43N3O5/c1-16(2)13-11-9-7-5-6-8-10-12-14-19(27)25-20(28)15-18(24)22(29)26-21(17(3)4)23(30)31/h16-18,21H,5-15,24H2,1-4H3,(H,26,29)(H,30,31)(H,25,27,28)/t18-,21-/m0/s1 INCHIAUX=RCRVLMBUZYGXNB-RXVVDRJESA-N PUBMED=AP_203.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287491 SCANS=8224 55.05526 4157.439941 57.070671 3935.320068 58.0658 3047.040039 67.054878 6338.200195 69.070572 7247.799805 71.086021 3080.969971 72.081573 11122.269531 74.024368 11516.389648 77.958763 1817.02002 78.124397 1845.0 79.054733 6636.25 81.070503 3391.169922 82.514954 1648.650024 83.086128 4202.129883 84.08136 5048.640137 84.74559 1824.27002 84.928749 1767.640015 84.986961 1787.26001 86.468307 2160.530029 90.977074 2586.699951 93.070389 18428.759766 94.608673 1813.339966 95.04892 1973.910034 97.065277 2470.659912 98.060593 19538.539062 101.071159 4597.350098 102.055367 72615.242188 107.086098 13751.379883 109.101608 2238.169922 111.079842 2704.01001 112.112541 2905.469971 113.071274 71979.601562 114.054993 2176.300049 116.070869 12400.730469 127.086853 13301.5 127.111603 3885.159912 130.08638 77380.492188 135.116821 33030.808594 137.963303 1989.790039 144.08049 6692.970215 144.102432 9451.879883 145.060242 4655.109863 146.023941 3086.98999 153.12767 2633.0 154.134689 2696.120117 155.117813 220707.53125 156.101822 4434.100098 156.138229 37178.210938 170.153351 7047.850098 172.144257 27508.669922 173.092178 9223.990234 173.128418 5123.209961 184.169357 30193.460938 198.123642 498510.03125 198.185349 6477.350098 199.107254 14344.69043 201.159698 48344.410156 201.178497 2749.47998 210.165604 4171.279785 210.18512 68660.15625 214.884171 1846.329956 224.200928 8701.839844 227.138916 41750.109375 244.165359 108024.210938 252.205582 2566.820068 253.191071 3196.300049 270.21759 44014.410156 273.18161 2509.409912 280.237579 3984.22998 281.222687 5310.609863 290.207489 35403.160156 294.64975 1965.650024 298.248474 49675.601562 299.231781 3316.469971 307.238708 9187.820312 316.259735 17178.990234 326.281342 9635.759766 327.263214 2989.360107 344.2901 15746.889648 350.2435 174377.875 352.403717 2116.449951 396.281647 66216.390625 396.323456 13535.129883 442.316833 2424.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016287493 PEPMASS=388.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H33N3O6/c1-3-4-5-6-7-8-9-10-14(23)20-15(24)11-13(19)17(25)21-16(12(2)22)18(26)27/h12-13,16,22H,3-11,19H2,1-2H3,(H,21,25)(H,26,27)(H,20,23,24)/t12-,13+,16+/m1/s1 INCHIAUX=IUQHCMKDXJFEHC-WWGRRREGSA-N PUBMED=AP_203.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287493 SCANS=8225 54.027039 1290.300049 60.468632 1351.829956 62.092312 1292.329956 75.787338 1418.359985 85.46962 1445.930054 89.060211 3766.030029 99.044571 12566.570312 102.05542 1692.959961 116.206192 1470.869995 123.036751 1392.910034 130.085968 2315.050049 133.086227 3647.919922 135.905869 1455.329956 152.107025 4383.319824 155.117996 4142.129883 198.123291 7283.910156 234.159607 2360.790039 290.207306 2845.149902 296.159454 11947.790039 324.191589 4566.290039 371.22403 1715.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016287495 PEPMASS=323.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)18-15(12(3)5-2)16(21)19-11-8-9-13(19)17(22)23/h1,12-13,15H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t12-,13+,15-/m1/s1 INCHIAUX=RUFFPFREQXAFFG-VNHYZAJKSA-N PUBMED=AP_203.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287495 SCANS=8226 50.607029 1243.459961 50.768089 1427.98999 54.757839 1095.589966 67.263351 1280.910034 67.711746 1298.859985 69.929024 1196.900024 74.925423 1323.189941 91.054832 2584.969971 93.070152 4289.259766 100.076218 1864.180054 101.439201 1442.910034 102.463768 1496.839966 103.054443 3660.889893 114.962448 1444.619995 116.18203 1257.449951 121.064957 90552.789062 131.603638 1258.300049 138.09079 3832.850098 149.096832 2409.919922 164.070374 6208.25 165.053818 1582.599976 186.091003 6126.169922 193.086288 11134.330078 210.11171 5647.220215 220.132431 7173.370117 248.163971 5003.410156 264.123627 3139.169922 285.317932 1379.0 292.1539 78815.21875 338.221924 1694.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016287497 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,18)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=MIAAKEAHUGKROO-OBGXAZDVSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287497 SCANS=8227 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287499 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287499 SCANS=8228 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287501 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287501 SCANS=8229 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287503 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287503 SCANS=8230 51.250832 1416.599976 52.400558 1583.829956 55.05275 2008.609985 55.05513 29388.630859 57.070782 104441.359375 59.049801 5161.399902 61.849579 1522.810059 67.320061 1559.839966 80.367073 1807.180054 83.086189 49353.539062 88.112823 2728.350098 89.05999 1731.569946 92.547417 3786.47998 98.984627 50154.699219 101.09655 102878.296875 107.085953 1802.689941 116.070969 3274.719971 116.994957 4231.25 125.000221 18224.449219 142.122665 7271.629883 143.010422 56398.339844 144.080841 42131.171875 187.086868 2204.610107 199.072937 290318.40625 200.054138 2217.25 225.088867 5827.310059 243.098907 7670.370117 247.144485 4555.660156 273.142761 2344.149902 299.161346 64785.160156 399.24826 5969.819824 399.428223 8625.339844 404.103241 1693.800049 413.127502 1769.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016287505 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-isoleucine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)27-23(20(3)6-2)24(29)26-21(4)25(30)31/h20-21,23H,5-19H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t20-,21-,23-/m0/s1 INCHIAUX=JBHYPBMDCUVJPU-FUDKSRODSA-N PUBMED=AP_203.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287505 SCANS=8231 51.66885 1256.26001 55.05513 1683.670044 64.175827 1519.439941 67.055107 3617.540039 69.070663 3248.889893 69.607147 1777.310059 72.08139 6857.009766 73.894287 1631.800049 79.054817 1714.390015 81.070686 9602.80957 83.086037 2575.439941 86.097153 5431.850098 88.11264 2185.560059 90.977074 4774.330078 91.054688 2247.679932 93.070168 2084.48999 95.085808 11114.200195 98.060593 25601.789062 107.085938 2252.5 109.101463 5990.910156 115.078682 3307.149902 115.086861 65919.703125 116.040909 1778.030029 119.085411 2599.02002 121.101257 4620.569824 123.117241 4330.950195 129.10228 2128.280029 132.081207 2314.530029 133.101303 4672.080078 137.095718 1724.089966 137.646057 1703.189941 144.08078 25157.039062 144.102173 2414.300049 145.083694 11761.80957 147.116852 3092.139893 149.02298 2192.090088 149.132446 2052.040039 158.964157 3800.449951 160.062607 3768.830078 160.075562 49988.421875 161.10762 2273.469971 161.130142 2383.709961 172.169754 2530.409912 173.619278 1638.790039 177.102692 2839.860107 211.143112 2067.120117 211.82756 1728.319946 228.231934 3638.27002 238.217316 1720.060059 245.226166 5203.459961 263.236359 4924.339844 274.871002 1802.540039 292.250946 1700.52002 334.309967 2066.879883 349.321594 3505.139893 351.336731 4139.890137 359.305054 5727.700195 377.315796 106207.421875 396.419373 28540.009766 424.321106 2329.840088 441.316284 43704.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016287508 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_203.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287508 SCANS=8232 57.9412 1193.569946 60.27161 1116.599976 65.37249 1322.170044 67.785477 1152.51001 70.546638 1218.819946 77.748787 1128.359985 90.055283 2970.22998 91.054573 2073.310059 93.070389 2190.850098 103.054543 2564.76001 111.540916 1313.099976 121.065071 56608.980469 144.081009 3474.899902 149.096024 1898.030029 164.070541 28289.630859 192.101791 2617.199951 193.007507 1282.800049 193.085449 8391.490234 208.060455 4419.410156 236.091522 56962.0 242.166901 1619.310059 260.734131 1645.199951 268.263275 5371.910156 282.134491 1737.089966 313.320923 5380.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016287510 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_203.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287510 SCANS=8233 50.556839 1063.98999 60.1786 1192.040039 60.190022 1160.109985 69.071083 1314.540039 84.08152 2229.01001 86.097054 11576.860352 91.054527 5110.22998 95.04966 2015.660034 95.859154 1410.290039 106.623489 1668.699951 112.112694 2110.969971 119.0495 12363.209961 121.065277 1481.349976 123.044167 15881.230469 129.138687 2569.439941 132.102005 10267.929688 136.075821 56631.820312 136.472794 1332.060059 144.013519 5766.430176 147.043839 8713.549805 165.040817 2991.449951 165.054611 50508.78125 165.277573 1427.119995 182.081161 52457.039062 182.097183 3089.25 192.03241 2387.669922 199.06543 1337.199951 212.0755 2402.449951 214.092529 1631.410034 223.325317 1243.170044 240.232605 3831.850098 268.26358 5999.850098 330.547394 1562.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016287512 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_203.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287512 SCANS=8234 53.646198 1372.380005 64.19046 1347.530029 84.081497 9393.530273 86.097107 7410.220215 91.054802 21249.960938 91.06012 2426.050049 92.553497 2327.830078 95.049591 11549.200195 96.357147 1508.859985 98.371109 1595.599976 103.05423 1468.869995 119.049377 47201.480469 121.064919 3040.540039 123.044281 78648.257812 130.086685 2301.969971 136.075729 256448.015625 139.270233 1556.089966 144.519836 1798.880005 147.044067 43197.71875 147.112762 2458.179932 160.075195 2978.310059 162.092285 1888.079956 165.054611 227316.890625 172.07576 7076.060059 182.081116 225498.796875 190.704468 1749.910034 200.070389 4055.179932 204.031006 2753.830078 217.096893 2070.76001 247.044052 4428.509766 264.264191 1777.030029 289.120392 5524.490234 299.10495 2523.389893 309.120361 1759.119995 317.11557 18285.550781 346.175232 8271.879883 363.200317 6033.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016287514 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C25H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28)27-22(2)25(31)26-21-24(29)30/h22H,3-21H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t22-/m0/s1 INCHIAUX=MZXXXIPLGUFKOK-QFIPXVFZSA-N PUBMED=AP_203.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287514 SCANS=8235 51.66885 1256.26001 55.05513 1683.670044 64.175827 1519.439941 67.055107 3617.540039 69.070663 3248.889893 69.607147 1777.310059 72.08139 6857.009766 73.894287 1631.800049 79.054817 1714.390015 81.070686 9602.80957 83.086037 2575.439941 86.097153 5431.850098 88.11264 2185.560059 90.977074 4774.330078 91.054688 2247.679932 93.070168 2084.48999 95.085808 11114.200195 98.060593 25601.789062 107.085938 2252.5 109.101463 5990.910156 115.078682 3307.149902 115.086861 65919.703125 116.040909 1778.030029 119.085411 2599.02002 121.101257 4620.569824 123.117241 4330.950195 129.10228 2128.280029 132.081207 2314.530029 133.101303 4672.080078 137.095718 1724.089966 137.646057 1703.189941 144.08078 25157.039062 144.102173 2414.300049 145.083694 11761.80957 147.116852 3092.139893 149.02298 2192.090088 149.132446 2052.040039 158.964157 3800.449951 160.062607 3768.830078 160.075562 49988.421875 161.10762 2273.469971 161.130142 2383.709961 172.169754 2530.409912 173.619278 1638.790039 177.102692 2839.860107 211.143112 2067.120117 211.82756 1728.319946 228.231934 3638.27002 238.217316 1720.060059 245.226166 5203.459961 263.236359 4924.339844 274.871002 1802.540039 292.250946 1700.52002 334.309967 2066.879883 349.321594 3505.139893 351.336731 4139.890137 359.305054 5727.700195 377.315796 106207.421875 396.419373 28540.009766 424.321106 2329.840088 441.316284 43704.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016287516 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_203.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287516 SCANS=8236 57.070728 2254.409912 62.423679 1220.619995 70.065514 1516.060059 71.605118 1121.839966 72.081429 6491.669922 74.024757 6616.910156 82.407784 1212.569946 84.081497 3018.340088 85.065521 3863.080078 89.105171 1259.400024 95.06076 5690.100098 96.064217 1703.530029 97.627808 1560.670044 102.055412 31755.070312 113.071457 2717.320068 114.055321 1837.400024 114.092018 2041.670044 116.070869 2960.26001 130.065002 2080.320068 130.086426 28841.529297 142.086411 4334.529785 144.101929 1735.640015 148.07576 1960.619995 149.078949 2338.199951 150.511703 1382.339966 155.117935 31125.900391 156.138214 22281.720703 160.075165 2740.22998 162.091675 2011.369995 163.094482 2130.0 170.059967 2296.959961 172.144379 13979.700195 185.070892 1973.420044 187.086639 12202.69043 187.143982 8492.669922 190.086929 2141.389893 191.089737 3533.590088 201.160583 3596.120117 209.110977 3372.469971 213.102081 2347.290039 256.201416 11527.330078 284.158417 2364.379883 302.113678 3239.050049 302.148315 23921.509766 302.243652 93614.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016287518 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=YXDKJVKTKKYNEP-HUBLWGQQSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287518 SCANS=8237 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287520 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12-,15-/m0/s1 INCHIAUX=YXDKJVKTKKYNEP-HUBLWGQQSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287520 SCANS=8238 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287522 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_203.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287522 SCANS=8239 53.646198 1372.380005 64.19046 1347.530029 84.081497 9393.530273 86.097107 7410.220215 91.054802 21249.960938 91.06012 2426.050049 92.553497 2327.830078 95.049591 11549.200195 96.357147 1508.859985 98.371109 1595.599976 103.05423 1468.869995 119.049377 47201.480469 121.064919 3040.540039 123.044281 78648.257812 130.086685 2301.969971 136.075729 256448.015625 139.270233 1556.089966 144.519836 1798.880005 147.044067 43197.71875 147.112762 2458.179932 160.075195 2978.310059 162.092285 1888.079956 165.054611 227316.890625 172.07576 7076.060059 182.081116 225498.796875 190.704468 1749.910034 200.070389 4055.179932 204.031006 2753.830078 217.096893 2070.76001 247.044052 4428.509766 264.264191 1777.030029 289.120392 5524.490234 299.10495 2523.389893 309.120361 1759.119995 317.11557 18285.550781 346.175232 8271.879883 363.200317 6033.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016287524 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287524 SCANS=8240 54.724388 1414.400024 65.093323 1629.079956 71.086319 24658.429688 72.238426 1855.880005 80.948433 3704.22998 90.977417 4895.120117 91.054848 16274.870117 92.554008 4537.339844 93.070427 43004.109375 95.049622 7358.660156 98.233177 1798.25 99.080902 19364.380859 103.054604 24072.289062 105.045059 1922.560059 105.070007 1986.089966 116.107567 3144.149902 117.781837 1680.390015 120.080887 3277.530029 121.065033 735896.75 138.091339 78740.0625 142.12294 2137.469971 149.096115 37146.859375 165.054626 6314.970215 166.122269 2225.98999 181.388901 1805.949951 182.080902 16381.599609 188.03508 2472.649902 193.085922 184361.578125 210.11232 206192.46875 228.123703 2893.699951 236.164124 45846.121094 238.08728 2738.300049 264.195618 102202.75 266.08139 5389.310059 280.154053 79207.34375 280.184753 4235.75 308.185364 721004.5625 310.192444 2565.909912 326.075195 1779.040039 342.718445 1893.459961 353.230713 13879.389648 357.500092 2091.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016287526 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287526 SCANS=8241 51.552719 1285.890015 55.46944 1422.030029 71.086357 9574.280273 90.977478 3293.860107 91.055107 2600.629883 92.54792 2914.439941 93.070381 7125.72998 99.081093 2895.899902 103.054863 2921.77002 104.291733 1376.540039 109.653763 1548.219971 121.065041 89791.429688 136.947174 1597.5 138.091385 10491.089844 142.122955 1582.77002 144.19313 1480.869995 149.096298 3892.530029 188.034683 2608.709961 193.085938 22708.509766 210.11264 26850.210938 236.164978 6948.620117 264.195312 11851.110352 280.154785 9541.44043 308.185303 105764.890625 353.228333 9872.379883 364.60791 1634.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287528 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_203.mzML:scan:2208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287528 SCANS=8242 51.023972 10626.549805 51.20676 13566.730469 51.302029 12339.740234 53.039539 23495.359375 55.01881 19831.589844 56.24715 11340.589844 61.46236 11169.179688 63.023731 12977.259766 64.129189 15976.240234 68.745613 12280.55957 77.039619 62150.0 79.054779 24568.449219 88.15641 13741.799805 91.054787 656804.1875 93.070442 1558548.875 95.049629 217284.140625 103.054649 956758.25 105.044899 69553.382812 105.070297 29132.679688 107.049393 31527.570312 118.065063 39252.390625 119.049454 118730.039062 121.065048 21898626.0 135.044022 105069.34375 136.076462 32061.789062 146.060104 448983.125 147.04425 88602.648438 149.096146 1081694.125 163.063126 64305.890625 164.070526 9420350.0 165.054611 465924.6875 174.065842 21444.240234 174.090988 37475.179688 192.101791 858315.875 193.085922 2536891.5 208.06044 1631623.875 226.071533 84278.476562 236.091614 15174841.0 238.143936 22339.609375 254.101746 73931.039062 282.133331 315161.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016287530 PEPMASS=550.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-26(24-33)28(35)32-25(29(36)37)21-19-20-23-30/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26+/m0/s1 INCHIAUX=NKRMTMPXTZETME-IZZNHLLZSA-N PUBMED=AP_203.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287530 SCANS=8243 55.055222 2921.23999 62.783401 1579.920044 62.83493 1575.160034 63.318371 1904.75 68.426392 1806.670044 69.070457 2028.380005 70.065727 2402.379883 72.045052 5642.52002 72.081497 9538.209961 73.469223 1723.380005 74.024178 2126.949951 79.055199 2877.26001 81.070389 3261.709961 84.081291 3615.370117 88.442558 2070.26001 89.060173 3404.899902 93.070427 4094.23999 95.086166 3444.469971 98.060539 10027.790039 101.071503 2529.050049 102.055321 8378.990234 107.085701 1991.060059 109.101822 3130.830078 112.076393 3424.52002 113.071274 35507.160156 114.05468 3133.370117 114.808449 2132.879883 119.085297 3578.02002 120.080849 2798.120117 127.086647 8961.769531 129.102356 8078.240234 130.086563 11013.730469 135.116745 2867.689941 145.060928 5688.180176 155.117859 83092.382812 156.101669 3059.439941 172.143906 5539.379883 173.092072 7745.959961 198.123672 328852.25 199.107941 9660.370117 201.159073 4798.660156 224.200806 3261.76001 227.138794 34723.46875 230.168976 2223.580078 244.165329 53261.910156 273.180695 5184.5 273.795227 1863.849976 290.206299 2245.100098 308.2948 20104.089844 318.279114 41872.160156 332.293549 5209.700195 338.279266 2359.929932 392.334656 8356.389648 446.318909 2789.129883 448.336487 8954.530273 458.336182 5294.759766 504.377563 25228.259766 550.357971 10032.040039 550.626221 8482.370117 564.840942 2255.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016287532 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287532 SCANS=8244 51.250832 1416.599976 52.400558 1583.829956 55.05275 2008.609985 55.05513 29388.630859 57.070782 104441.359375 59.049801 5161.399902 61.849579 1522.810059 67.320061 1559.839966 80.367073 1807.180054 83.086189 49353.539062 88.112823 2728.350098 89.05999 1731.569946 92.547417 3786.47998 98.984627 50154.699219 101.09655 102878.296875 107.085953 1802.689941 116.070969 3274.719971 116.994957 4231.25 125.000221 18224.449219 142.122665 7271.629883 143.010422 56398.339844 144.080841 42131.171875 187.086868 2204.610107 199.072937 290318.40625 200.054138 2217.25 225.088867 5827.310059 243.098907 7670.370117 247.144485 4555.660156 273.142761 2344.149902 299.161346 64785.160156 399.24826 5969.819824 399.428223 8625.339844 404.103241 1693.800049 413.127502 1769.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016287534 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_203.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287534 SCANS=8245 55.055191 1588.069946 56.014229 2509.530029 56.026402 1604.170044 67.055267 1747.640015 69.070702 34448.609375 70.065948 2990.590088 71.049927 82812.859375 74.024437 4364.899902 78.61557 1592.349976 81.034126 5136.399902 82.065842 17730.259766 84.081306 9797.299805 86.097076 18818.640625 87.583633 1705.569946 90.055489 6198.259766 90.977409 2288.23999 92.547752 2828.25 98.06057 49713.199219 99.044563 797150.6875 102.055367 24597.0 108.357063 1944.72998 110.06044 106769.351562 112.076057 101801.820312 116.494888 1759.410034 129.102371 395146.875 130.078033 1588.079956 130.086609 12290.120117 137.91272 1523.890015 138.127548 6539.810059 158.117477 17503.109375 166.12265 32412.419922 175.144073 57194.210938 176.070374 1999.540039 181.133362 87162.0 209.128387 1099249.5 223.283722 1739.699951 227.138824 474267.84375 228.160614 2490.139893 255.170074 67554.96875 273.122864 3146.219971 273.179321 9721.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016287536 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-16-20(27)22(29)25-17-14-13-15-19(24)21(28)26-18(2)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=XDDCIWAVLGIFLD-NFBCFJMWSA-N PUBMED=AP_203.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287536 SCANS=8246 63.493221 1577.119995 64.004829 1430.569946 71.08625 4123.819824 81.07045 3550.73999 84.24511 1685.73999 86.097023 4690.720215 88.112717 47874.640625 93.070419 5177.459961 95.086113 4911.790039 97.065392 4281.640137 105.070152 5497.850098 107.085602 5805.959961 109.101967 2720.360107 117.070732 1862.77002 119.086037 8578.030273 121.10125 4338.100098 126.722527 1792.060059 129.070175 2015.23999 131.085632 4911.22998 133.10141 7199.100098 135.080154 4486.299805 135.116516 7014.25 142.900742 1752.949951 143.085876 3646.060059 144.080872 5138.75 145.100922 5517.700195 147.116608 3888.959961 149.096664 1771.069946 155.085526 2841.560059 155.117737 6288.910156 156.121765 3156.860107 156.138611 2961.669922 157.101669 8410.599609 159.116486 8627.320312 161.096085 5162.589844 161.132538 4455.339844 166.15834 9611.200195 169.101395 7629.259766 171.11676 18032.869141 173.095963 2440.129883 173.131989 2631.01001 175.111618 3201.120117 181.101212 3222.320068 183.116623 4818.25 185.132065 14498.370117 186.09166 5039.040039 187.147629 4491.620117 195.117111 5430.350098 197.132675 7827.310059 198.123413 4159.620117 199.127625 3212.320068 199.147446 2369.110107 200.128403 2043.650024 209.132416 4098.850098 211.147919 4997.459961 213.127319 4435.100098 213.163025 4165.600098 215.143082 2409.379883 215.179291 2457.360107 221.133286 2052.060059 223.148026 5135.140137 225.163025 10485.80957 227.142365 2396.780029 235.146225 2314.959961 237.1642 3439.02002 239.142746 4402.080078 243.173935 3678.100098 247.149414 2108.27002 248.200409 3008.179932 251.179749 4205.200195 257.15274 3549.889893 269.224487 1933.349976 277.195038 26464.259766 279.210449 66886.273438 293.22583 4305.540039 297.220398 16882.119141 303.210266 7146.350098 310.817963 1902.420044 315.231567 7511.790039 321.220673 23818.789062 326.246735 2127.219971 339.231506 55241.261719 357.241852 21115.839844 382.350311 2117.040039 388.473511 1934.380005 403.196594 2238.419922 408.325958 103166.796875 426.33606 41279.058594 444.285034 3948.060059 444.34787 57020.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016287538 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_D-isoleucine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C25H48N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)27-23(20(3)6-2)24(29)26-21(4)25(30)31/h20-21,23H,5-19H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t20-,21+,23-/m1/s1 INCHIAUX=JBHYPBMDCUVJPU-FUPPJEDESA-N PUBMED=AP_203.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287538 SCANS=8247 51.66885 1256.26001 55.05513 1683.670044 64.175827 1519.439941 67.055107 3617.540039 69.070663 3248.889893 69.607147 1777.310059 72.08139 6857.009766 73.894287 1631.800049 79.054817 1714.390015 81.070686 9602.80957 83.086037 2575.439941 86.097153 5431.850098 88.11264 2185.560059 90.977074 4774.330078 91.054688 2247.679932 93.070168 2084.48999 95.085808 11114.200195 98.060593 25601.789062 107.085938 2252.5 109.101463 5990.910156 115.078682 3307.149902 115.086861 65919.703125 116.040909 1778.030029 119.085411 2599.02002 121.101257 4620.569824 123.117241 4330.950195 129.10228 2128.280029 132.081207 2314.530029 133.101303 4672.080078 137.095718 1724.089966 137.646057 1703.189941 144.08078 25157.039062 144.102173 2414.300049 145.083694 11761.80957 147.116852 3092.139893 149.02298 2192.090088 149.132446 2052.040039 158.964157 3800.449951 160.062607 3768.830078 160.075562 49988.421875 161.10762 2273.469971 161.130142 2383.709961 172.169754 2530.409912 173.619278 1638.790039 177.102692 2839.860107 211.143112 2067.120117 211.82756 1728.319946 228.231934 3638.27002 238.217316 1720.060059 245.226166 5203.459961 263.236359 4924.339844 274.871002 1802.540039 292.250946 1700.52002 334.309967 2066.879883 349.321594 3505.139893 351.336731 4139.890137 359.305054 5727.700195 377.315796 106207.421875 396.419373 28540.009766 424.321106 2329.840088 441.316284 43704.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016287540 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-7-8-9-10-11-16(24)21-14(12-15(20)23)18(25)22-17(13(2)3)19(26)27/h13-14,17H,4-12H2,1-3H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-,17-/m0/s1 INCHIAUX=UOJLKPZFJWOJLX-YOEHRIQHSA-N PUBMED=AP_203.mzML:scan:2050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287540 SCANS=8248 55.01862 6395.870117 60.271191 1126.469971 60.96759 1350.77002 83.956711 1337.599976 97.065239 23906.839844 102.055382 2628.030029 107.407066 1348.619995 110.831238 1464.72998 130.086136 3246.330078 144.10202 1938.390015 179.125839 1738.119995 198.123932 12535.950195 240.167435 1743.97998 244.165863 3629.850098 251.175812 2181.659912 294.181152 50275.320312 340.223114 4922.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016287542 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-alanine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-16-20(27)22(29)25-18(2)21(28)26-19(23(30)31)15-13-14-17-24/h18-20,27H,3-17,24H2,1-2H3,(H,25,29)(H,26,28)(H,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=ZMTSLUPYPWPZAZ-NFBCFJMWSA-N PUBMED=AP_203.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287542 SCANS=8249 63.493221 1577.119995 64.004829 1430.569946 71.08625 4123.819824 81.07045 3550.73999 84.24511 1685.73999 86.097023 4690.720215 88.112717 47874.640625 93.070419 5177.459961 95.086113 4911.790039 97.065392 4281.640137 105.070152 5497.850098 107.085602 5805.959961 109.101967 2720.360107 117.070732 1862.77002 119.086037 8578.030273 121.10125 4338.100098 126.722527 1792.060059 129.070175 2015.23999 131.085632 4911.22998 133.10141 7199.100098 135.080154 4486.299805 135.116516 7014.25 142.900742 1752.949951 143.085876 3646.060059 144.080872 5138.75 145.100922 5517.700195 147.116608 3888.959961 149.096664 1771.069946 155.085526 2841.560059 155.117737 6288.910156 156.121765 3156.860107 156.138611 2961.669922 157.101669 8410.599609 159.116486 8627.320312 161.096085 5162.589844 161.132538 4455.339844 166.15834 9611.200195 169.101395 7629.259766 171.11676 18032.869141 173.095963 2440.129883 173.131989 2631.01001 175.111618 3201.120117 181.101212 3222.320068 183.116623 4818.25 185.132065 14498.370117 186.09166 5039.040039 187.147629 4491.620117 195.117111 5430.350098 197.132675 7827.310059 198.123413 4159.620117 199.127625 3212.320068 199.147446 2369.110107 200.128403 2043.650024 209.132416 4098.850098 211.147919 4997.459961 213.127319 4435.100098 213.163025 4165.600098 215.143082 2409.379883 215.179291 2457.360107 221.133286 2052.060059 223.148026 5135.140137 225.163025 10485.80957 227.142365 2396.780029 235.146225 2314.959961 237.1642 3439.02002 239.142746 4402.080078 243.173935 3678.100098 247.149414 2108.27002 248.200409 3008.179932 251.179749 4205.200195 257.15274 3549.889893 269.224487 1933.349976 277.195038 26464.259766 279.210449 66886.273438 293.22583 4305.540039 297.220398 16882.119141 303.210266 7146.350098 310.817963 1902.420044 315.231567 7511.790039 321.220673 23818.789062 326.246735 2127.219971 339.231506 55241.261719 357.241852 21115.839844 382.350311 2117.040039 388.473511 1934.380005 403.196594 2238.419922 408.325958 103166.796875 426.33606 41279.058594 444.285034 3948.060059 444.34787 57020.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016287544 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11+,13-/m1/s1 INCHIAUX=VUYWGCKJUNIHEM-NTZNESFSSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287544 SCANS=8250 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287546 PEPMASS=533.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-phenylalanine_L-threonine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H52N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(35)32-27(24-26-21-18-17-19-22-26)30(36)33-29(25(2)34)31(37)38/h17-19,21-22,25,27,29,34H,3-16,20,23-24H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)/t25-,27+,29+/m1/s1 INCHIAUX=DAHHOAQAAWCOID-WBJKNQCFSA-N PUBMED=AP_203.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287546 SCANS=8251 50.475262 1640.920044 64.386963 1573.640015 69.070549 7908.649902 77.692123 1831.23999 81.070297 3234.76001 83.086327 2663.350098 86.096893 4450.490234 93.070129 3082.540039 95.086113 5150.290039 102.05529 3896.860107 105.07032 3589.610107 107.085541 3946.110107 107.85083 2084.790039 109.101349 4342.069824 112.076073 15929.320312 114.544121 1763.859985 119.085426 3626.72998 121.101212 2867.149902 129.070816 2108.800049 129.102386 77598.046875 131.085236 4566.629883 133.101212 3548.179932 135.116928 3162.580078 143.085617 4060.070068 144.080093 2422.530029 145.101151 6664.919922 147.117416 3881.840088 155.085388 6214.540039 157.100311 3094.870117 158.116745 3872.320068 159.117004 6155.810059 161.132019 3908.790039 166.895523 1773.119995 169.101028 3807.51001 171.117126 4151.319824 173.132629 4123.700195 175.144135 21639.740234 181.100937 5319.060059 183.116531 2945.610107 185.13179 5020.919922 195.116898 3590.48999 197.132065 5393.52002 199.147629 7558.819824 209.133072 2625.360107 211.147491 6064.959961 213.127014 2996.439941 213.162994 3900.909912 215.141586 4217.509766 221.13324 2627.550049 225.162781 3615.580078 227.179108 3018.540039 237.162888 3741.709961 247.448639 2037.219971 263.179169 7080.810059 281.225677 11225.639648 295.24054 2743.27002 297.221649 2628.320068 299.236206 7798.649902 305.226318 6405.899902 323.236786 14931.339844 341.247864 7246.649902 443.359802 4432.25 451.330505 10053.139648 469.342041 67077.976562 487.353455 88946.296875 533.307861 2923.810059 533.393616 6458.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016287548 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_203.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287548 SCANS=8252 57.9412 1193.569946 60.27161 1116.599976 65.37249 1322.170044 67.785477 1152.51001 70.546638 1218.819946 77.748787 1128.359985 90.055283 2970.22998 91.054573 2073.310059 93.070389 2190.850098 103.054543 2564.76001 111.540916 1313.099976 121.065071 56608.980469 144.081009 3474.899902 149.096024 1898.030029 164.070541 28289.630859 192.101791 2617.199951 193.007507 1282.800049 193.085449 8391.490234 208.060455 4419.410156 236.091522 56962.0 242.166901 1619.310059 260.734131 1645.199951 268.263275 5371.910156 282.134491 1737.089966 313.320923 5380.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016287550 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_203.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287550 SCANS=8253 50.556839 1063.98999 60.1786 1192.040039 60.190022 1160.109985 69.071083 1314.540039 84.08152 2229.01001 86.097054 11576.860352 91.054527 5110.22998 95.04966 2015.660034 95.859154 1410.290039 106.623489 1668.699951 112.112694 2110.969971 119.0495 12363.209961 121.065277 1481.349976 123.044167 15881.230469 129.138687 2569.439941 132.102005 10267.929688 136.075821 56631.820312 136.472794 1332.060059 144.013519 5766.430176 147.043839 8713.549805 165.040817 2991.449951 165.054611 50508.78125 165.277573 1427.119995 182.081161 52457.039062 182.097183 3089.25 192.03241 2387.669922 199.06543 1337.199951 212.0755 2402.449951 214.092529 1631.410034 223.325317 1243.170044 240.232605 3831.850098 268.26358 5999.850098 330.547394 1562.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016287552 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287552 SCANS=8254 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287554 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287554 SCANS=8255 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287557 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287557 SCANS=8256 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287559 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287559 SCANS=8257 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287561 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-alanine_L-lysine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-16-20(27)22(29)26-18(2)21(28)25-17-14-13-15-19(24)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=QYEZBKXFGZRFSG-NFBCFJMWSA-N PUBMED=AP_203.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287561 SCANS=8258 63.493221 1577.119995 64.004829 1430.569946 71.08625 4123.819824 81.07045 3550.73999 84.24511 1685.73999 86.097023 4690.720215 88.112717 47874.640625 93.070419 5177.459961 95.086113 4911.790039 97.065392 4281.640137 105.070152 5497.850098 107.085602 5805.959961 109.101967 2720.360107 117.070732 1862.77002 119.086037 8578.030273 121.10125 4338.100098 126.722527 1792.060059 129.070175 2015.23999 131.085632 4911.22998 133.10141 7199.100098 135.080154 4486.299805 135.116516 7014.25 142.900742 1752.949951 143.085876 3646.060059 144.080872 5138.75 145.100922 5517.700195 147.116608 3888.959961 149.096664 1771.069946 155.085526 2841.560059 155.117737 6288.910156 156.121765 3156.860107 156.138611 2961.669922 157.101669 8410.599609 159.116486 8627.320312 161.096085 5162.589844 161.132538 4455.339844 166.15834 9611.200195 169.101395 7629.259766 171.11676 18032.869141 173.095963 2440.129883 173.131989 2631.01001 175.111618 3201.120117 181.101212 3222.320068 183.116623 4818.25 185.132065 14498.370117 186.09166 5039.040039 187.147629 4491.620117 195.117111 5430.350098 197.132675 7827.310059 198.123413 4159.620117 199.127625 3212.320068 199.147446 2369.110107 200.128403 2043.650024 209.132416 4098.850098 211.147919 4997.459961 213.127319 4435.100098 213.163025 4165.600098 215.143082 2409.379883 215.179291 2457.360107 221.133286 2052.060059 223.148026 5135.140137 225.163025 10485.80957 227.142365 2396.780029 235.146225 2314.959961 237.1642 3439.02002 239.142746 4402.080078 243.173935 3678.100098 247.149414 2108.27002 248.200409 3008.179932 251.179749 4205.200195 257.15274 3549.889893 269.224487 1933.349976 277.195038 26464.259766 279.210449 66886.273438 293.22583 4305.540039 297.220398 16882.119141 303.210266 7146.350098 310.817963 1902.420044 315.231567 7511.790039 321.220673 23818.789062 326.246735 2127.219971 339.231506 55241.261719 357.241852 21115.839844 382.350311 2117.040039 388.473511 1934.380005 403.196594 2238.419922 408.325958 103166.796875 426.33606 41279.058594 444.285034 3948.060059 444.34787 57020.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016287563 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287563 SCANS=8259 53.646198 1372.380005 64.19046 1347.530029 84.081497 9393.530273 86.097107 7410.220215 91.054802 21249.960938 91.06012 2426.050049 92.553497 2327.830078 95.049591 11549.200195 96.357147 1508.859985 98.371109 1595.599976 103.05423 1468.869995 119.049377 47201.480469 121.064919 3040.540039 123.044281 78648.257812 130.086685 2301.969971 136.075729 256448.015625 139.270233 1556.089966 144.519836 1798.880005 147.044067 43197.71875 147.112762 2458.179932 160.075195 2978.310059 162.092285 1888.079956 165.054611 227316.890625 172.07576 7076.060059 182.081116 225498.796875 190.704468 1749.910034 200.070389 4055.179932 204.031006 2753.830078 217.096893 2070.76001 247.044052 4428.509766 264.264191 1777.030029 289.120392 5524.490234 299.10495 2523.389893 309.120361 1759.119995 317.11557 18285.550781 346.175232 8271.879883 363.200317 6033.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016287565 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287565 SCANS=8260 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287567 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_203.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287567 SCANS=8261 55.055191 1588.069946 56.014229 2509.530029 56.026402 1604.170044 67.055267 1747.640015 69.070702 34448.609375 70.065948 2990.590088 71.049927 82812.859375 74.024437 4364.899902 78.61557 1592.349976 81.034126 5136.399902 82.065842 17730.259766 84.081306 9797.299805 86.097076 18818.640625 87.583633 1705.569946 90.055489 6198.259766 90.977409 2288.23999 92.547752 2828.25 98.06057 49713.199219 99.044563 797150.6875 102.055367 24597.0 108.357063 1944.72998 110.06044 106769.351562 112.076057 101801.820312 116.494888 1759.410034 129.102371 395146.875 130.078033 1588.079956 130.086609 12290.120117 137.91272 1523.890015 138.127548 6539.810059 158.117477 17503.109375 166.12265 32412.419922 175.144073 57194.210938 176.070374 1999.540039 181.133362 87162.0 209.128387 1099249.5 223.283722 1739.699951 227.138824 474267.84375 228.160614 2490.139893 255.170074 67554.96875 273.122864 3146.219971 273.179321 9721.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016287569 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_203.mzML:scan:1981 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287569 SCANS=8262 53.32951 1212.849976 53.33884 1286.790039 56.228168 1306.280029 56.487801 1157.329956 63.46302 1296.459961 85.121819 1760.52002 91.054733 15323.459961 93.070427 35034.910156 95.04953 8119.839844 103.04837 3057.219971 103.054657 28774.320312 112.013397 1676.790039 112.076134 15150.639648 115.076286 1422.349976 121.065033 376749.0625 149.096283 9541.25 164.070663 2031.160034 188.078156 1709.23999 193.086121 25254.140625 200.359375 1556.949951 210.112732 3931.949951 213.637833 2015.22998 232.13295 18993.580078 260.16217 1699.969971 276.122864 6057.549805 299.70871 1728.469971 304.154083 361815.21875 349.149109 2164.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016287571 PEPMASS=550.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-valine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C29H57N3O5/c1-4-5-6-13-18-24(33)19-14-11-9-7-8-10-12-15-21-26(34)32-27(23(2)3)28(35)31-22-17-16-20-25(30)29(36)37/h23-25,27,33H,4-22,30H2,1-3H3,(H,31,35)(H,32,34)(H,36,37)/t24?,25-,27-/m0/s1 INCHIAUX=RUFDUHYPQYHAGB-XICMLOBYSA-N PUBMED=AP_203.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287571 SCANS=8263 55.055222 2921.23999 62.783401 1579.920044 62.83493 1575.160034 63.318371 1904.75 68.426392 1806.670044 69.070457 2028.380005 70.065727 2402.379883 72.045052 5642.52002 72.081497 9538.209961 73.469223 1723.380005 74.024178 2126.949951 79.055199 2877.26001 81.070389 3261.709961 84.081291 3615.370117 88.442558 2070.26001 89.060173 3404.899902 93.070427 4094.23999 95.086166 3444.469971 98.060539 10027.790039 101.071503 2529.050049 102.055321 8378.990234 107.085701 1991.060059 109.101822 3130.830078 112.076393 3424.52002 113.071274 35507.160156 114.05468 3133.370117 114.808449 2132.879883 119.085297 3578.02002 120.080849 2798.120117 127.086647 8961.769531 129.102356 8078.240234 130.086563 11013.730469 135.116745 2867.689941 145.060928 5688.180176 155.117859 83092.382812 156.101669 3059.439941 172.143906 5539.379883 173.092072 7745.959961 198.123672 328852.25 199.107941 9660.370117 201.159073 4798.660156 224.200806 3261.76001 227.138794 34723.46875 230.168976 2223.580078 244.165329 53261.910156 273.180695 5184.5 273.795227 1863.849976 290.206299 2245.100098 308.2948 20104.089844 318.279114 41872.160156 332.293549 5209.700195 338.279266 2359.929932 392.334656 8356.389648 446.318909 2789.129883 448.336487 8954.530273 458.336182 5294.759766 504.377563 25228.259766 550.357971 10032.040039 550.626221 8482.370117 564.840942 2255.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016287573 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-14(22)10-9-12(18)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t11-,12-,15-/m0/s1 INCHIAUX=QYWGBDIZUKWGND-HUBLWGQQSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287573 SCANS=8264 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287575 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-14(22)10-9-12(18)16(23)20-15(17(24)25)11(3)5-2/h11-12,15H,4-10,18H2,1-3H3,(H,20,23)(H,24,25)(H,19,21,22)/t11-,12-,15-/m0/s1 INCHIAUX=QYWGBDIZUKWGND-HUBLWGQQSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287575 SCANS=8265 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287577 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287577 SCANS=8266 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287579 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287579 SCANS=8267 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016287581 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_203.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287581 SCANS=8268 50.87233 1153.170044 51.353531 1369.75 51.8433 1032.390015 53.929371 1352.800049 57.048729 1167.349976 70.06591 134196.65625 74.024323 2428.889893 74.097397 1389.339966 84.152657 1330.280029 86.097076 4469.810059 86.101967 1202.449951 90.05542 6521.890137 91.059158 1199.119995 93.142227 1488.599976 112.11264 3766.649902 116.070923 608528.9375 118.086746 2412.899902 122.027107 5645.399902 130.065567 2332.790039 138.101593 2203.219971 151.983536 5625.5 152.053116 1539.280029 172.043274 1571.599976 222.029999 1776.579956 232.026337 1697.579956 248.397186 1451.410034 273.161285 2391.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016287583 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_203.mzML:scan:1981 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287583 SCANS=8269 53.32951 1212.849976 53.33884 1286.790039 56.228168 1306.280029 56.487801 1157.329956 63.46302 1296.459961 85.121819 1760.52002 91.054733 15323.459961 93.070427 35034.910156 95.04953 8119.839844 103.04837 3057.219971 103.054657 28774.320312 112.013397 1676.790039 112.076134 15150.639648 115.076286 1422.349976 121.065033 376749.0625 149.096283 9541.25 164.070663 2031.160034 188.078156 1709.23999 193.086121 25254.140625 200.359375 1556.949951 210.112732 3931.949951 213.637833 2015.22998 232.13295 18993.580078 260.16217 1699.969971 276.122864 6057.549805 299.70871 1728.469971 304.154083 361815.21875 349.149109 2164.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016287585 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_203.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287585 SCANS=8270 55.055191 1588.069946 56.014229 2509.530029 56.026402 1604.170044 67.055267 1747.640015 69.070702 34448.609375 70.065948 2990.590088 71.049927 82812.859375 74.024437 4364.899902 78.61557 1592.349976 81.034126 5136.399902 82.065842 17730.259766 84.081306 9797.299805 86.097076 18818.640625 87.583633 1705.569946 90.055489 6198.259766 90.977409 2288.23999 92.547752 2828.25 98.06057 49713.199219 99.044563 797150.6875 102.055367 24597.0 108.357063 1944.72998 110.06044 106769.351562 112.076057 101801.820312 116.494888 1759.410034 129.102371 395146.875 130.078033 1588.079956 130.086609 12290.120117 137.91272 1523.890015 138.127548 6539.810059 158.117477 17503.109375 166.12265 32412.419922 175.144073 57194.210938 176.070374 1999.540039 181.133362 87162.0 209.128387 1099249.5 223.283722 1739.699951 227.138824 474267.84375 228.160614 2490.139893 255.170074 67554.96875 273.122864 3146.219971 273.179321 9721.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016287587 PEPMASS=566.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-proline_L-glutamine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C32H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(37)35-26-21-22-28(35)31(38)34-29(36)25-24-27(33)32(39)40/h27-28H,2-26,33H2,1H3,(H,39,40)(H,34,36,38)/t27-,28-/m0/s1 INCHIAUX=QHHXTQJOBBDVCK-NSOVKSMOSA-N PUBMED=AP_203.mzML:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287587 SCANS=8271 61.249088 1665.51001 61.51527 1946.410034 65.596222 1454.680054 72.081589 1890.719971 75.172501 1912.51001 83.412117 1805.060059 87.840286 1795.719971 90.977509 1855.540039 98.0606 5825.830078 105.069946 1907.900024 107.085991 5763.22998 109.101303 2191.909912 115.087021 20713.830078 116.070549 2499.840088 119.085663 3007.419922 133.101624 4713.740234 135.116608 3360.98999 136.149109 2157.189941 144.102066 7013.419922 145.101364 4018.800049 147.116577 2806.669922 158.962494 2653.959961 159.11705 2706.139893 160.92778 2010.880005 161.12944 8108.830078 171.11734 2581.030029 173.13208 3901.51001 175.148224 4330.790039 183.447937 1846.550049 187.147949 2932.159912 192.117722 1907.449951 197.13237 3373.330078 199.147583 4363.609863 201.163986 5312.02002 253.161209 2081.969971 265.196136 2519.689941 283.241547 10188.230469 307.242126 7512.359863 325.252014 10406.900391 413.352173 6166.240234 439.331268 42620.210938 457.344482 12068.700195 475.353088 29635.390625 485.371918 9927.070312 503.383545 10556.769531 521.393921 6212.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016287589 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_203.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287589 SCANS=8272 51.024071 3791.25 77.039726 7269.459961 79.054779 12254.0 91.054649 19661.630859 92.547546 3846.02002 93.070488 26452.470703 95.049606 7369.200195 100.841454 2313.439941 103.054657 166472.453125 107.049561 49435.890625 107.635681 2201.530029 120.081047 3703070.25 121.064949 3057.02002 131.049194 104338.6875 148.075439 3990.72998 149.059738 105182.796875 164.920868 4242.160156 166.086258 1957951.125 167.070053 2163.0 211.532288 2128.070068 292.958832 1925.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016287591 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_203.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287591 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287591 SCANS=8273 52.017311 1389.51001 81.95826 1284.199951 108.115883 1307.189941 120.081306 2310.310059 160.075958 4171.910156 188.068176 169212.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016287593 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287593 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287593 SCANS=8274 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287595 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287595 SCANS=8275 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016287597 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-glutamine_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)20-13(10-11-14(19)22)17(24)21-16(12(2)3)18(25)26/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=DTUCGROCERYITO-BBRMVZONSA-N PUBMED=AP_203.mzML:scan:1594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287597 SCANS=8276 55.054989 4340.75 61.70615 1316.680054 74.024498 2435.449951 74.417648 1486.130005 83.049797 62398.449219 102.055237 7311.799805 113.071114 2025.920044 120.979271 1366.209961 130.086411 4924.399902 155.117691 3624.600098 198.123489 32953.410156 208.547867 1546.969971 237.159424 9352.669922 244.164719 6355.290039 280.165344 99691.429688 290.207001 4046.139893 299.122742 1629.849976 326.206482 11667.799805 386.972809 1567.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016287599 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-25-21-20-22-27(32)30(36)34-28(31(37)38)24-26-39-2/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/b11-10-/t27-,28-/m0/s1 INCHIAUX=VKKZFEUAFIOBFW-FOJSFJRRSA-N PUBMED=AP_203.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287599 SCANS=8277 52.447189 1551.319946 52.679329 1536.030029 64.643127 1952.410034 66.775269 2094.159912 68.05043 3039.929932 75.031448 1767.880005 82.866989 1930.160034 83.060867 5775.97998 90.976639 2697.340088 92.546944 4482.609863 95.060928 134003.765625 100.999138 1852.459961 107.732094 1817.030029 112.087318 188146.046875 119.086143 2384.889893 133.101822 2731.320068 145.10112 3836.22998 147.116943 3348.100098 149.133469 2713.350098 159.092621 3101.800049 171.399902 1919.589966 173.132477 2612.419922 184.446243 2292.800049 187.148575 3559.209961 199.148987 1952.680054 201.16449 3147.25 247.058731 2520.330078 281.16275 3570.129883 388.906525 2137.570068 415.212891 2483.629883 418.322723 3642.399902 436.332581 31020.0 454.342712 58668.179688 465.104462 2087.110107 529.337646 5396.700195 552.413391 5761.169922 570.426331 284585.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016287601 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287601 SCANS=8278 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287604 PEPMASS=259.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O4/c1-5-7(2)6-10(15)13-8(3)11(16)14-9(4)12(17)18/h7-9H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t7?,8-,9-/m0/s1 INCHIAUX=ZXGGSTRCIGRCDF-NPPUSCPJSA-N PUBMED=AP_203.mzML:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287604 SCANS=8279 51.005489 1063.069946 55.055099 1519.22998 59.14106 1255.699951 63.153061 1068.030029 63.20578 1110.670044 70.392754 1278.339966 71.04995 8124.799805 72.081329 2424.399902 82.065826 1851.349976 83.159782 1186.27002 86.676064 1205.22998 98.060623 33279.910156 99.044579 60069.011719 102.055359 2675.820068 110.060493 16638.779297 115.087044 16899.730469 116.070618 4455.720215 144.081131 10345.480469 144.101883 5754.310059 152.107025 16550.240234 161.128464 2871.590088 167.118088 13572.719727 171.11261 3272.879883 195.112915 213480.4375 213.123444 42820.238281 241.102921 17188.75 241.124878 1865.969971 241.133118 1810.619995 241.154541 15848.169922 241.177139 2233.310059 259.086121 1913.5 259.113708 39135.648438 259.141815 1412.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016287606 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)14(19)17-8-6-7-11(17)13(18)16-12(9(2)3)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=ZPZFHIQCAUZPHP-AMYKANGRSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287606 SCANS=8280 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287608 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28+/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-WUFINQPMSA-N PUBMED=AP_203.mzML:scan:3313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287608 SCANS=8281 62.741268 1769.140015 64.48307 1544.180054 92.546928 2439.550049 95.087799 1665.77002 98.060638 3346.360107 102.055077 2498.76001 104.872772 1710.390015 106.121902 2209.090088 113.071251 19438.759766 135.639587 2120.409912 141.839539 1922.849976 144.080429 4201.830078 155.11792 26382.240234 156.101944 1998.48999 198.123657 171211.96875 199.107681 7780.600098 227.138855 12347.709961 244.165375 19341.929688 273.181702 3812.689941 292.825073 1998.449951 324.325897 39574.671875 464.383942 5545.450195 510.427582 24907.140625 511.50354 2328.550049 556.44281 7779.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016287610 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-15-12-11-13-17(22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=VMHBLVHCYMJWSF-AOIWGVFYSA-N PUBMED=AP_203.mzML:scan:2903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287610 SCANS=8282 50.301708 1408.550049 54.953259 1279.069946 56.014111 1308.52002 57.06855 1351.079956 57.07074 15406.580078 57.77911 1377.920044 72.081306 2310.300049 74.024231 6772.700195 75.164124 1529.050049 77.926064 1471.839966 84.080688 1807.550049 92.553726 2337.47998 98.060791 8588.950195 101.071159 1711.290039 102.04882 3239.550049 102.055298 39371.601562 102.991119 1754.339966 109.101227 5598.950195 113.071213 18025.480469 116.070808 8026.490234 118.531067 1678.959961 119.085648 10387.139648 120.088921 7232.049805 121.064346 2226.060059 127.086678 5344.810059 127.111862 17953.189453 130.086365 39729.0 144.080658 3285.600098 144.10228 4810.339844 155.117844 34471.5 155.494949 1900.439941 160.07576 2437.169922 184.169662 19129.580078 198.123566 223157.921875 199.107727 3982.330078 201.160553 1810.349976 227.13884 12148.429688 244.165237 58404.171875 273.179932 2138.76001 281.222076 15362.299805 290.20694 28783.369141 324.227661 168059.5625 327.265106 2881.939941 348.155212 3572.699951 370.270111 31402.109375 416.314301 3056.459961 416.362946 7342.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016287612 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287612 SCANS=8283 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287614 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-14(22)20-16(12(2)3)17(24)21-15(23)11-10-13(19)18(25)26/h12-13,16H,4-11,19H2,1-3H3,(H,20,22)(H,25,26)(H,21,23,24)/t13-,16-/m0/s1 INCHIAUX=HZXINXJLKORQAQ-BBRMVZONSA-N PUBMED=AP_203.mzML:scan:1594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287614 SCANS=8284 55.054989 4340.75 61.70615 1316.680054 74.024498 2435.449951 74.417648 1486.130005 83.049797 62398.449219 102.055237 7311.799805 113.071114 2025.920044 120.979271 1366.209961 130.086411 4924.399902 155.117691 3624.600098 198.123489 32953.410156 208.547867 1546.969971 237.159424 9352.669922 244.164719 6355.290039 280.165344 99691.429688 290.207001 4046.139893 299.122742 1629.849976 326.206482 11667.799805 386.972809 1567.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016287616 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,31)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=HGYZFKYJVONTAL-JYLPGNDYSA-N PUBMED=AP_203.mzML:scan:3171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287616 SCANS=8285 51.740871 1474.300049 56.080101 1745.910034 57.070869 3924.01001 62.407612 1562.300049 65.991417 1671.189941 67.055054 3204.610107 71.086143 6312.129883 83.086014 2228.139893 85.101784 4841.049805 91.05481 6405.950195 93.070511 20009.089844 95.049713 4125.319824 95.085953 5246.589844 100.123177 1706.050049 103.054741 9476.889648 109.10144 3873.48999 109.577843 2225.51001 121.065002 350245.40625 121.84687 1608.26001 122.069344 1926.719971 123.116989 1789.209961 138.0914 36825.890625 149.096161 18835.429688 169.048904 1949.73999 179.260376 2304.649902 182.081345 7622.399902 193.085922 78411.882812 210.112122 86777.226562 242.248474 3922.719971 268.263153 2562.649902 270.280731 2055.48999 271.039734 1934.27002 362.305817 19293.080078 390.335938 42696.148438 406.295166 32983.878906 434.326263 439649.34375 438.465302 9727.049805 479.330902 5345.72998 479.492889 6403.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016287618 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287618 SCANS=8286 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287620 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(7-5-6-10-18)19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=VOELNUROGOJMGQ-WHOFXGATSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287620 SCANS=8287 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287622 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(7-5-6-10-18)19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=VOELNUROGOJMGQ-WHOFXGATSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287622 SCANS=8288 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287624 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287624 SCANS=8289 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287626 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=NNOQPSRRXPOFDD-JYLPGNDYSA-N PUBMED=AP_203.mzML:scan:3171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287626 SCANS=8290 51.740871 1474.300049 56.080101 1745.910034 57.070869 3924.01001 62.407612 1562.300049 65.991417 1671.189941 67.055054 3204.610107 71.086143 6312.129883 83.086014 2228.139893 85.101784 4841.049805 91.05481 6405.950195 93.070511 20009.089844 95.049713 4125.319824 95.085953 5246.589844 100.123177 1706.050049 103.054741 9476.889648 109.10144 3873.48999 109.577843 2225.51001 121.065002 350245.40625 121.84687 1608.26001 122.069344 1926.719971 123.116989 1789.209961 138.0914 36825.890625 149.096161 18835.429688 169.048904 1949.73999 179.260376 2304.649902 182.081345 7622.399902 193.085922 78411.882812 210.112122 86777.226562 242.248474 3922.719971 268.263153 2562.649902 270.280731 2055.48999 271.039734 1934.27002 362.305817 19293.080078 390.335938 42696.148438 406.295166 32983.878906 434.326263 439649.34375 438.465302 9727.049805 479.330902 5345.72998 479.492889 6403.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016287628 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2000 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287628 SCANS=8291 57.061409 1545.800049 73.394127 1449.27002 88.112579 14663.240234 89.039253 3916.689941 92.049812 2620.919922 98.459572 1533.47998 100.076027 1658.420044 116.049606 5750.939941 118.06562 9518.969727 134.060028 3910.409912 141.283432 1344.640015 144.044388 83961.78125 144.081024 3578.719971 144.102173 1705.459961 149.046997 2070.840088 159.067902 2260.080078 160.075424 9601.639648 162.054886 12272.669922 162.091309 2110.169922 172.075378 13322.459961 179.39827 1702.449951 187.086746 3515.649902 188.034164 268462.84375 189.101959 4781.649902 200.071259 19831.460938 215.081604 33652.28125 216.065399 141067.875 232.096878 12650.030273 243.076202 12149.849609 258.124634 1908.819946 261.122986 6380.399902 287.175659 5131.299805 330.144196 33732.039062 330.18103 29872.740234 331.165619 7842.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016287631 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)36-30(28-37)32(39)35-27-24-23-25-29(34)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30+/m0/s1 INCHIAUX=YSTIVFNZQVPURF-XZWHSSHBSA-N PUBMED=AP_203.mzML:scan:3447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287631 SCANS=8292 57.574379 1617.109985 75.935173 1648.72998 102.128304 16331.679688 113.071632 5203.870117 125.09967 1931.290039 144.663254 2255.73999 155.118225 8586.980469 198.123703 46100.328125 199.108841 2536.610107 227.138733 2287.76001 244.165558 4955.580078 245.733856 2244.810059 256.689728 2055.929932 352.356781 12430.860352 492.423309 2675.040039 538.457581 3208.399902 614.160156 2574.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016287633 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-28(26-35)30(37)34-27(31(38)39)23-21-22-25-32/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=IMXHBBWIZGPHGI-NSOVKSMOSA-N PUBMED=AP_203.mzML:scan:3313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287633 SCANS=8293 62.741268 1769.140015 64.48307 1544.180054 92.546928 2439.550049 95.087799 1665.77002 98.060638 3346.360107 102.055077 2498.76001 104.872772 1710.390015 106.121902 2209.090088 113.071251 19438.759766 135.639587 2120.409912 141.839539 1922.849976 144.080429 4201.830078 155.11792 26382.240234 156.101944 1998.48999 198.123657 171211.96875 199.107681 7780.600098 227.138855 12347.709961 244.165375 19341.929688 273.181702 3812.689941 292.825073 1998.449951 324.325897 39574.671875 464.383942 5545.450195 510.427582 24907.140625 511.50354 2328.550049 556.44281 7779.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016287635 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)34-28(26-35)30(37)33-25-22-21-23-27(32)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,37)(H,34,36)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=KKMRUGMZQROGKY-NSOVKSMOSA-N PUBMED=AP_203.mzML:scan:3313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287635 SCANS=8294 62.741268 1769.140015 64.48307 1544.180054 92.546928 2439.550049 95.087799 1665.77002 98.060638 3346.360107 102.055077 2498.76001 104.872772 1710.390015 106.121902 2209.090088 113.071251 19438.759766 135.639587 2120.409912 141.839539 1922.849976 144.080429 4201.830078 155.11792 26382.240234 156.101944 1998.48999 198.123657 171211.96875 199.107681 7780.600098 227.138855 12347.709961 244.165375 19341.929688 273.181702 3812.689941 292.825073 1998.449951 324.325897 39574.671875 464.383942 5545.450195 510.427582 24907.140625 511.50354 2328.550049 556.44281 7779.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016287637 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12+,14-/m1/s1 INCHIAUX=HLKUDVPMCGKFHO-VFJKSUPXSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287637 SCANS=8295 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287639 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12+,14-/m1/s1 INCHIAUX=HLKUDVPMCGKFHO-VFJKSUPXSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287639 SCANS=8296 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287641 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287641 SCANS=8297 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287643 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287643 SCANS=8298 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016287645 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287645 SCANS=8299 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287647 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287647 SCANS=8300 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287649 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-14(10-8-9-12-19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=SIPMWGLAYMTEHZ-YCPHGPKFSA-N PUBMED=AP_203.mzML:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287649 SCANS=8301 58.287411 1141.050049 60.28352 1562.680054 60.927101 1235.449951 66.22612 1430.25 72.081551 2800.649902 77.924507 1310.349976 85.065514 1454.880005 102.055649 3354.070068 113.071091 6715.339844 127.087303 1805.77002 130.086548 2002.869995 141.690506 1528.930054 142.123337 2000.219971 145.060867 2814.919922 154.911835 1598.050049 155.117828 26406.039062 156.138123 4477.120117 169.912918 1572.180054 172.144455 2476.73999 198.123779 55674.539062 214.331543 1666.160034 227.138809 14969.360352 244.165787 20542.740234 272.918701 1841.530029 328.222351 21163.910156 338.716187 1627.050049 388.793152 1873.719971 393.309448 1660.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016287651 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_203.mzML:scan:2858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287651 SCANS=8302 51.417671 1254.329956 69.070686 5700.560059 69.846977 1578.22998 89.060188 9224.080078 92.554314 3146.669922 94.514954 1761.52002 98.984901 3378.550049 104.764252 1500.329956 116.049873 4607.379883 118.065262 3214.469971 128.049347 10060.669922 133.085938 7555.879883 134.059677 3141.98999 143.060471 10573.030273 144.044388 317978.84375 146.060043 27625.630859 156.536057 1617.089966 162.054565 12449.55957 171.055191 20118.140625 174.054947 21803.679688 174.992371 1872.579956 177.111984 2530.370117 182.170624 1759.27002 187.050156 65501.921875 197.777664 1961.23999 199.050095 614823.625 210.552597 1700.329956 217.060257 20418.039062 223.857254 1589.640015 240.231995 4702.509766 241.235504 19980.720703 255.112427 74691.578125 272.138367 11948.169922 298.118286 163800.34375 316.128052 7224.709961 336.6922 1675.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016287653 PEPMASS=533.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-leucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C31H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)32-27(22-24(2)3)30(36)33-28(31(37)38)23-25-18-20-26(34)21-19-25/h18-21,24,27-28,34H,4-17,22-23H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=BZIHRIBDHRPMSG-NSOVKSMOSA-N PUBMED=AP_203.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287653 SCANS=8303 50.475262 1640.920044 64.386963 1573.640015 69.070549 7908.649902 77.692123 1831.23999 81.070297 3234.76001 83.086327 2663.350098 86.096893 4450.490234 93.070129 3082.540039 95.086113 5150.290039 102.05529 3896.860107 105.07032 3589.610107 107.085541 3946.110107 107.85083 2084.790039 109.101349 4342.069824 112.076073 15929.320312 114.544121 1763.859985 119.085426 3626.72998 121.101212 2867.149902 129.070816 2108.800049 129.102386 77598.046875 131.085236 4566.629883 133.101212 3548.179932 135.116928 3162.580078 143.085617 4060.070068 144.080093 2422.530029 145.101151 6664.919922 147.117416 3881.840088 155.085388 6214.540039 157.100311 3094.870117 158.116745 3872.320068 159.117004 6155.810059 161.132019 3908.790039 166.895523 1773.119995 169.101028 3807.51001 171.117126 4151.319824 173.132629 4123.700195 175.144135 21639.740234 181.100937 5319.060059 183.116531 2945.610107 185.13179 5020.919922 195.116898 3590.48999 197.132065 5393.52002 199.147629 7558.819824 209.133072 2625.360107 211.147491 6064.959961 213.127014 2996.439941 213.162994 3900.909912 215.141586 4217.509766 221.13324 2627.550049 225.162781 3615.580078 227.179108 3018.540039 237.162888 3741.709961 247.448639 2037.219971 263.179169 7080.810059 281.225677 11225.639648 295.24054 2743.27002 297.221649 2628.320068 299.236206 7798.649902 305.226318 6405.899902 323.236786 14931.339844 341.247864 7246.649902 443.359802 4432.25 451.330505 10053.139648 469.342041 67077.976562 487.353455 88946.296875 533.307861 2923.810059 533.393616 6458.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016287655 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=JOWHBSKHXAFPEI-OSAQELSMSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287655 SCANS=8304 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287657 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=JOWHBSKHXAFPEI-OSAQELSMSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287657 SCANS=8305 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287660 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=KNCRWSJEUJUKEB-KGYLQXTDSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287660 SCANS=8306 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287662 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12-,14-/m0/s1 INCHIAUX=LDJNPRVZSFUVRG-XVXXKJFYSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287662 SCANS=8307 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287664 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-13(21)9-8-12(18)17(24)25/h10-12,14H,5-9,18H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)/t10-,11?,12-,14-/m0/s1 INCHIAUX=LDJNPRVZSFUVRG-XVXXKJFYSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287664 SCANS=8308 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287666 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=RQAOFIAJZSZKTK-AAEUAGOBSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287666 SCANS=8309 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287668 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)36-30(28-37)32(39)35-27-24-23-25-29(34)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=YSTIVFNZQVPURF-KYJUHHDHSA-N PUBMED=AP_203.mzML:scan:3447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287668 SCANS=8310 57.574379 1617.109985 75.935173 1648.72998 102.128304 16331.679688 113.071632 5203.870117 125.09967 1931.290039 144.663254 2255.73999 155.118225 8586.980469 198.123703 46100.328125 199.108841 2536.610107 227.138733 2287.76001 244.165558 4955.580078 245.733856 2244.810059 256.689728 2055.929932 352.356781 12430.860352 492.423309 2675.040039 538.457581 3208.399902 614.160156 2574.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016287670 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-9(4-3-5-17-14(15)16)12(21)19-10(7-24)13(22)23/h8-10,24H,3-7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=KOYFHEKZEUJBFU-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287670 SCANS=8311 51.007118 1347.130005 54.117859 1421.839966 55.05518 22122.439453 56.014221 2998.530029 56.050308 1535.170044 61.6651 1636.550049 65.870117 1844.209961 67.38131 1434.300049 69.034317 8149.310059 70.06591 9091.379883 71.284767 1556.939941 72.081497 3796.73999 74.024323 17315.240234 77.008507 1864.76001 80.935806 1757.5 84.081444 11763.759766 86.778374 2041.800049 88.874313 1555.349976 92.547333 4361.850098 96.842247 1725.300049 98.060539 372090.03125 101.071373 7541.129883 102.055367 63802.089844 110.096947 2475.840088 110.145691 1941.599976 112.112556 2470.22998 113.071274 57108.671875 114.055138 6477.029785 116.070992 11690.549805 127.086693 11301.900391 128.070923 10612.570312 130.06543 17315.300781 130.086319 48708.878906 132.080856 6770.870117 141.223358 1734.48999 144.081131 9820.530273 144.101898 17832.369141 145.060867 2420.870117 153.101868 5070.720215 154.134003 5405.209961 155.070053 2403.77002 155.104935 3143.209961 155.117783 73350.382812 156.102219 8294.209961 158.096481 6878.410156 160.075623 156078.234375 167.073135 2276.030029 168.067261 2721.060059 168.08049 16202.660156 177.101898 11310.610352 180.113022 5660.72998 181.096893 2332.639893 186.091263 143640.90625 198.104385 2154.149902 198.123642 208993.59375 199.107834 26738.599609 224.102829 216945.640625 226.154785 20275.349609 227.117554 3317.97998 227.138687 37776.800781 232.076569 2509.850098 242.113251 80536.890625 252.136536 1925.77002 270.144592 716071.1875 316.186829 26243.539062 362.183929 2156.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016287672 PEPMASS=533.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-threonine_L-phenylalanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H52N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28(35)33-29(25(2)34)30(36)32-27(31(37)38)24-26-21-18-17-19-22-26/h17-19,21-22,25,27,29,34H,3-16,20,23-24H2,1-2H3,(H,32,36)(H,33,35)(H,37,38)/t25-,27+,29+/m1/s1 INCHIAUX=BQCGRFUDERHSPC-WBJKNQCFSA-N PUBMED=AP_203.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287672 SCANS=8312 50.475262 1640.920044 64.386963 1573.640015 69.070549 7908.649902 77.692123 1831.23999 81.070297 3234.76001 83.086327 2663.350098 86.096893 4450.490234 93.070129 3082.540039 95.086113 5150.290039 102.05529 3896.860107 105.07032 3589.610107 107.085541 3946.110107 107.85083 2084.790039 109.101349 4342.069824 112.076073 15929.320312 114.544121 1763.859985 119.085426 3626.72998 121.101212 2867.149902 129.070816 2108.800049 129.102386 77598.046875 131.085236 4566.629883 133.101212 3548.179932 135.116928 3162.580078 143.085617 4060.070068 144.080093 2422.530029 145.101151 6664.919922 147.117416 3881.840088 155.085388 6214.540039 157.100311 3094.870117 158.116745 3872.320068 159.117004 6155.810059 161.132019 3908.790039 166.895523 1773.119995 169.101028 3807.51001 171.117126 4151.319824 173.132629 4123.700195 175.144135 21639.740234 181.100937 5319.060059 183.116531 2945.610107 185.13179 5020.919922 195.116898 3590.48999 197.132065 5393.52002 199.147629 7558.819824 209.133072 2625.360107 211.147491 6064.959961 213.127014 2996.439941 213.162994 3900.909912 215.141586 4217.509766 221.13324 2627.550049 225.162781 3615.580078 227.179108 3018.540039 237.162888 3741.709961 247.448639 2037.219971 263.179169 7080.810059 281.225677 11225.639648 295.24054 2743.27002 297.221649 2628.320068 299.236206 7798.649902 305.226318 6405.899902 323.236786 14931.339844 341.247864 7246.649902 443.359802 4432.25 451.330505 10053.139648 469.342041 67077.976562 487.353455 88946.296875 533.307861 2923.810059 533.393616 6458.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016287674 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=HLKUDVPMCGKFHO-XVXXKJFYSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287674 SCANS=8313 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287676 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)20-14(10(3)6-2)16(23)19-12(17(24)25)8-9-13(18)21/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=HLKUDVPMCGKFHO-XVXXKJFYSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287676 SCANS=8314 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287678 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287678 SCANS=8315 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287680 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287680 SCANS=8316 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287682 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287682 SCANS=8317 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287684 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287684 SCANS=8318 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287686 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287686 SCANS=8319 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287688 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-lysine_L-threonine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H61N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(36)33-27(23-21-22-25-32)30(37)34-29(26(2)35)31(38)39/h26-27,29,35H,3-25,32H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,27+,29+/m1/s1 INCHIAUX=QJNFCRRDLOGJJE-XQFUHLNNSA-N PUBMED=AP_203.mzML:scan:3313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287688 SCANS=8320 62.741268 1769.140015 64.48307 1544.180054 92.546928 2439.550049 95.087799 1665.77002 98.060638 3346.360107 102.055077 2498.76001 104.872772 1710.390015 106.121902 2209.090088 113.071251 19438.759766 135.639587 2120.409912 141.839539 1922.849976 144.080429 4201.830078 155.11792 26382.240234 156.101944 1998.48999 198.123657 171211.96875 199.107681 7780.600098 227.138855 12347.709961 244.165375 19341.929688 273.181702 3812.689941 292.825073 1998.449951 324.325897 39574.671875 464.383942 5545.450195 510.427582 24907.140625 511.50354 2328.550049 556.44281 7779.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016287690 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-asparagine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H43N3O5/c1-16(2)13-11-9-7-5-6-8-10-12-14-20(28)25-18(15-19(24)27)22(29)26-21(17(3)4)23(30)31/h16-18,21H,5-15H2,1-4H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,21-/m0/s1 INCHIAUX=OEGFIBXMCMDAOK-RXVVDRJESA-N PUBMED=AP_203.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287690 SCANS=8321 55.05526 4157.439941 57.070671 3935.320068 58.0658 3047.040039 67.054878 6338.200195 69.070572 7247.799805 71.086021 3080.969971 72.081573 11122.269531 74.024368 11516.389648 77.958763 1817.02002 78.124397 1845.0 79.054733 6636.25 81.070503 3391.169922 82.514954 1648.650024 83.086128 4202.129883 84.08136 5048.640137 84.74559 1824.27002 84.928749 1767.640015 84.986961 1787.26001 86.468307 2160.530029 90.977074 2586.699951 93.070389 18428.759766 94.608673 1813.339966 95.04892 1973.910034 97.065277 2470.659912 98.060593 19538.539062 101.071159 4597.350098 102.055367 72615.242188 107.086098 13751.379883 109.101608 2238.169922 111.079842 2704.01001 112.112541 2905.469971 113.071274 71979.601562 114.054993 2176.300049 116.070869 12400.730469 127.086853 13301.5 127.111603 3885.159912 130.08638 77380.492188 135.116821 33030.808594 137.963303 1989.790039 144.08049 6692.970215 144.102432 9451.879883 145.060242 4655.109863 146.023941 3086.98999 153.12767 2633.0 154.134689 2696.120117 155.117813 220707.53125 156.101822 4434.100098 156.138229 37178.210938 170.153351 7047.850098 172.144257 27508.669922 173.092178 9223.990234 173.128418 5123.209961 184.169357 30193.460938 198.123642 498510.03125 198.185349 6477.350098 199.107254 14344.69043 201.159698 48344.410156 201.178497 2749.47998 210.165604 4171.279785 210.18512 68660.15625 214.884171 1846.329956 224.200928 8701.839844 227.138916 41750.109375 244.165359 108024.210938 252.205582 2566.820068 253.191071 3196.300049 270.21759 44014.410156 273.18161 2509.409912 280.237579 3984.22998 281.222687 5310.609863 290.207489 35403.160156 294.64975 1965.650024 298.248474 49675.601562 299.231781 3316.469971 307.238708 9187.820312 316.259735 17178.990234 326.281342 9635.759766 327.263214 2989.360107 344.2901 15746.889648 350.2435 174377.875 352.403717 2116.449951 396.281647 66216.390625 396.323456 13535.129883 442.316833 2424.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016287692 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287692 SCANS=8322 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287694 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287694 SCANS=8323 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287696 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_203.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287696 SCANS=8324 50.556839 1063.98999 60.1786 1192.040039 60.190022 1160.109985 69.071083 1314.540039 84.08152 2229.01001 86.097054 11576.860352 91.054527 5110.22998 95.04966 2015.660034 95.859154 1410.290039 106.623489 1668.699951 112.112694 2110.969971 119.0495 12363.209961 121.065277 1481.349976 123.044167 15881.230469 129.138687 2569.439941 132.102005 10267.929688 136.075821 56631.820312 136.472794 1332.060059 144.013519 5766.430176 147.043839 8713.549805 165.040817 2991.449951 165.054611 50508.78125 165.277573 1427.119995 182.081161 52457.039062 182.097183 3089.25 192.03241 2387.669922 199.06543 1337.199951 212.0755 2402.449951 214.092529 1631.410034 223.325317 1243.170044 240.232605 3831.850098 268.26358 5999.850098 330.547394 1562.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016287698 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_203.mzML:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287698 SCANS=8325 51.087349 1260.689941 53.39473 1303.329956 63.56052 1303.579956 63.715099 1561.22998 67.404587 1565.380005 71.086281 2526.810059 72.081558 9054.94043 74.024353 1611.76001 75.562607 1344.369995 83.983803 1339.430054 89.060387 3623.209961 98.060539 2857.699951 102.055267 7874.879883 113.071243 15755.410156 116.070847 1990.930054 127.086693 6368.080078 130.086349 6925.290039 132.307983 1544.0 133.085892 4562.120117 141.841202 1722.640015 145.06102 6297.080078 155.104996 3064.939941 155.117813 63057.011719 170.153839 13740.040039 172.143875 4345.180176 173.092224 9139.160156 177.111755 1996.130005 189.101654 3062.47998 198.123657 121345.390625 227.138748 31924.449219 244.165421 40658.859375 252.205887 1685.930054 342.23877 44511.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016287700 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_203.mzML:scan:2284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287700 SCANS=8326 50.520691 1222.699951 58.238762 1234.26001 61.38414 1382.5 62.67308 1254.26001 65.230972 1287.030029 65.79393 1451.959961 71.086258 2148.929932 76.911552 1425.579956 88.965042 1371.27002 89.060181 6229.939941 91.780884 1487.339966 99.080856 4201.350098 102.055344 6405.779785 112.822182 1616.910034 113.072067 1639.869995 116.825104 1363.530029 130.086304 5367.680176 133.085968 5109.290039 138.137115 1458.410034 138.670151 1481.959961 139.670746 1580.040039 144.10231 2225.909912 155.117813 5657.810059 156.138458 2916.719971 159.656113 1437.51001 168.559189 1578.969971 177.112411 1763.609985 198.123795 33451.519531 216.449417 1664.25 238.375061 2066.030029 244.165161 7366.709961 253.191513 3020.080078 256.481781 1604.050049 290.20578 4847.669922 296.196411 26494.630859 308.91394 1728.069946 318.858582 1655.180054 342.237244 3264.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016287703 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_203.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287703 SCANS=8327 53.253601 1300.339966 71.086227 13719.919922 74.024437 2883.790039 75.287239 1549.459961 88.119728 1807.73999 89.060249 5903.049805 96.837196 1621.459961 98.060539 7045.629883 99.080856 11059.469727 100.112633 2262.22998 102.055367 19001.789062 112.11216 1884.209961 113.071213 31062.789062 114.05526 2054.350098 116.070686 4052.830078 127.08712 2847.169922 130.086319 19725.050781 133.085831 3296.98999 136.283768 1549.920044 136.527191 1529.109985 155.11792 39158.730469 156.102066 2697.919922 156.13826 64432.128906 177.111862 1805.160034 198.123566 303579.6875 199.107178 10935.459961 223.07782 1672.199951 227.138687 14961.269531 244.165176 46385.089844 245.266144 1868.910034 253.190872 2884.73999 273.18042 4931.259766 290.207306 18199.470703 296.196564 50487.078125 342.198334 2527.159912 342.238617 38220.039062 388.140167 6280.700195 388.273407 2118.860107 408.853271 1936.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016287705 PEPMASS=533.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-tyrosine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(35)32-27(23-25-19-21-26(34)22-20-25)30(36)33-29(31(37)38)24(3)5-2/h19-22,24,27,29,34H,4-18,23H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t24-,27-,29-/m0/s1 INCHIAUX=UCEMRJAAXFSJIV-KMDNEMHUSA-N PUBMED=AP_203.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287705 SCANS=8328 50.475262 1640.920044 64.386963 1573.640015 69.070549 7908.649902 77.692123 1831.23999 81.070297 3234.76001 83.086327 2663.350098 86.096893 4450.490234 93.070129 3082.540039 95.086113 5150.290039 102.05529 3896.860107 105.07032 3589.610107 107.085541 3946.110107 107.85083 2084.790039 109.101349 4342.069824 112.076073 15929.320312 114.544121 1763.859985 119.085426 3626.72998 121.101212 2867.149902 129.070816 2108.800049 129.102386 77598.046875 131.085236 4566.629883 133.101212 3548.179932 135.116928 3162.580078 143.085617 4060.070068 144.080093 2422.530029 145.101151 6664.919922 147.117416 3881.840088 155.085388 6214.540039 157.100311 3094.870117 158.116745 3872.320068 159.117004 6155.810059 161.132019 3908.790039 166.895523 1773.119995 169.101028 3807.51001 171.117126 4151.319824 173.132629 4123.700195 175.144135 21639.740234 181.100937 5319.060059 183.116531 2945.610107 185.13179 5020.919922 195.116898 3590.48999 197.132065 5393.52002 199.147629 7558.819824 209.133072 2625.360107 211.147491 6064.959961 213.127014 2996.439941 213.162994 3900.909912 215.141586 4217.509766 221.13324 2627.550049 225.162781 3615.580078 227.179108 3018.540039 237.162888 3741.709961 247.448639 2037.219971 263.179169 7080.810059 281.225677 11225.639648 295.24054 2743.27002 297.221649 2628.320068 299.236206 7798.649902 305.226318 6405.899902 323.236786 14931.339844 341.247864 7246.649902 443.359802 4432.25 451.330505 10053.139648 469.342041 67077.976562 487.353455 88946.296875 533.307861 2923.810059 533.393616 6458.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016287707 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-27-24-23-25-29(34)32(39)36-30(28-37)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=LPVJTIPEQKSQOF-KYJUHHDHSA-N PUBMED=AP_203.mzML:scan:3447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287707 SCANS=8329 57.574379 1617.109985 75.935173 1648.72998 102.128304 16331.679688 113.071632 5203.870117 125.09967 1931.290039 144.663254 2255.73999 155.118225 8586.980469 198.123703 46100.328125 199.108841 2536.610107 227.138733 2287.76001 244.165558 4955.580078 245.733856 2244.810059 256.689728 2055.929932 352.356781 12430.860352 492.423309 2675.040039 538.457581 3208.399902 614.160156 2574.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016287709 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287709 SCANS=8330 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287711 PEPMASS=388.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-threonine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H33N3O6/c1-3-4-5-6-7-8-9-10-14(23)20-16(12(2)22)17(25)21-15(24)11-13(19)18(26)27/h12-13,16,22H,3-11,19H2,1-2H3,(H,20,23)(H,26,27)(H,21,24,25)/t12-,13+,16+/m1/s1 INCHIAUX=DUGWKMHHUITTMI-WWGRRREGSA-N PUBMED=AP_203.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287711 SCANS=8331 54.027039 1290.300049 60.468632 1351.829956 62.092312 1292.329956 75.787338 1418.359985 85.46962 1445.930054 89.060211 3766.030029 99.044571 12566.570312 102.05542 1692.959961 116.206192 1470.869995 123.036751 1392.910034 130.085968 2315.050049 133.086227 3647.919922 135.905869 1455.329956 152.107025 4383.319824 155.117996 4142.129883 198.123291 7283.910156 234.159607 2360.790039 290.207306 2845.149902 296.159454 11947.790039 324.191589 4566.290039 371.22403 1715.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016287713 PEPMASS=388.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H33N3O6/c1-3-4-5-6-7-8-9-10-15(24)20-13(11-14(19)23)17(25)21-16(12(2)22)18(26)27/h12-13,16,22H,3-11H2,1-2H3,(H2,19,23)(H,20,24)(H,21,25)(H,26,27)/t12-,13+,16+/m1/s1 INCHIAUX=DJSZGSVUSAONDW-WWGRRREGSA-N PUBMED=AP_203.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287713 SCANS=8332 54.027039 1290.300049 60.468632 1351.829956 62.092312 1292.329956 75.787338 1418.359985 85.46962 1445.930054 89.060211 3766.030029 99.044571 12566.570312 102.05542 1692.959961 116.206192 1470.869995 123.036751 1392.910034 130.085968 2315.050049 133.086227 3647.919922 135.905869 1455.329956 152.107025 4383.319824 155.117996 4142.129883 198.123291 7283.910156 234.159607 2360.790039 290.207306 2845.149902 296.159454 11947.790039 324.191589 4566.290039 371.22403 1715.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016287715 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-12(8-9-13(18)21)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=FVNLMMUHFKHSME-XVXXKJFYSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287715 SCANS=8333 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287717 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-12(8-9-13(18)21)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11?,12-,14-/m0/s1 INCHIAUX=FVNLMMUHFKHSME-XVXXKJFYSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287717 SCANS=8334 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287719 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_203.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287719 SCANS=8335 53.646198 1372.380005 64.19046 1347.530029 84.081497 9393.530273 86.097107 7410.220215 91.054802 21249.960938 91.06012 2426.050049 92.553497 2327.830078 95.049591 11549.200195 96.357147 1508.859985 98.371109 1595.599976 103.05423 1468.869995 119.049377 47201.480469 121.064919 3040.540039 123.044281 78648.257812 130.086685 2301.969971 136.075729 256448.015625 139.270233 1556.089966 144.519836 1798.880005 147.044067 43197.71875 147.112762 2458.179932 160.075195 2978.310059 162.092285 1888.079956 165.054611 227316.890625 172.07576 7076.060059 182.081116 225498.796875 190.704468 1749.910034 200.070389 4055.179932 204.031006 2753.830078 217.096893 2070.76001 247.044052 4428.509766 264.264191 1777.030029 289.120392 5524.490234 299.10495 2523.389893 309.120361 1759.119995 317.11557 18285.550781 346.175232 8271.879883 363.200317 6033.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016287721 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_203.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287721 SCANS=8336 50.462582 1057.880005 54.723949 1157.319946 54.907688 1105.469971 57.026859 1072.839966 62.145229 1056.47998 65.14016 1102.77002 66.103081 1350.959961 67.76635 1240.420044 68.798157 1233.77002 69.034622 1368.26001 69.070732 11985.209961 84.045029 4431.169922 86.097076 314365.84375 112.039703 4074.840088 129.10994 1487.469971 129.138962 1696.089966 132.10202 337329.1875 140.024872 2128.030029 140.034134 10834.879883 156.756271 1641.030029 158.044785 23800.779297 185.61293 1352.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016287723 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)18-12(8-5-6-9-16)14(20)17-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=PDKQWFOGKVACBC-RAMGSTBQSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287723 SCANS=8337 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287725 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-16(23)21-17(24)13-14(20)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13,20H2,1H3,(H,26,27)(H,21,23,24)/t14-,15-/m0/s1 INCHIAUX=XDPPVAFSHHHSGV-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287725 SCANS=8338 62.612358 1376.290039 67.054916 2129.449951 72.081299 5407.060059 74.024094 1843.949951 75.026001 1407.030029 75.368896 1839.859985 82.02684 1885.329956 94.167183 1518.680054 97.817841 1574.51001 98.060593 4373.160156 101.070953 2359.620117 102.055519 8669.450195 110.097092 1970.97998 113.071213 25371.449219 116.070396 1780.300049 124.075409 1922.880005 127.086563 6118.419922 130.086136 4582.939941 145.060257 3761.98999 153.22438 1572.780029 154.133362 1868.23999 155.117828 68265.007812 156.101562 2650.810059 166.12265 18163.880859 172.144104 3199.199951 173.091614 3820.280029 182.494339 1591.170044 185.09285 3721.040039 198.123596 94669.546875 199.107758 3858.929932 207.58548 1495.829956 208.144867 1702.359985 227.138748 35594.621094 244.164886 20798.890625 248.177002 1884.969971 266.187134 2438.47998 338.206757 48008.429688 369.699768 1803.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016287727 PEPMASS=372.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-glutamine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C18H33N3O5/c1-4-5-6-7-8-9-15(23)21-16(12(2)3)17(24)20-13(18(25)26)10-11-14(19)22/h12-13,16H,4-11H2,1-3H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/t13-,16-/m0/s1 INCHIAUX=CIFQROCIKWRHMZ-BBRMVZONSA-N PUBMED=AP_203.mzML:scan:1594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287727 SCANS=8339 55.054989 4340.75 61.70615 1316.680054 74.024498 2435.449951 74.417648 1486.130005 83.049797 62398.449219 102.055237 7311.799805 113.071114 2025.920044 120.979271 1366.209961 130.086411 4924.399902 155.117691 3624.600098 198.123489 32953.410156 208.547867 1546.969971 237.159424 9352.669922 244.164719 6355.290039 280.165344 99691.429688 290.207001 4046.139893 299.122742 1629.849976 326.206482 11667.799805 386.972809 1567.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016287729 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=KISDJTHYZGZXMG-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2000 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287729 SCANS=8340 57.061409 1545.800049 73.394127 1449.27002 88.112579 14663.240234 89.039253 3916.689941 92.049812 2620.919922 98.459572 1533.47998 100.076027 1658.420044 116.049606 5750.939941 118.06562 9518.969727 134.060028 3910.409912 141.283432 1344.640015 144.044388 83961.78125 144.081024 3578.719971 144.102173 1705.459961 149.046997 2070.840088 159.067902 2260.080078 160.075424 9601.639648 162.054886 12272.669922 162.091309 2110.169922 172.075378 13322.459961 179.39827 1702.449951 187.086746 3515.649902 188.034164 268462.84375 189.101959 4781.649902 200.071259 19831.460938 215.081604 33652.28125 216.065399 141067.875 232.096878 12650.030273 243.076202 12149.849609 258.124634 1908.819946 261.122986 6380.399902 287.175659 5131.299805 330.144196 33732.039062 330.18103 29872.740234 331.165619 7842.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016287731 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)17-8-6-5-7-12(16)14(20)18-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NRXVJBQFQGYRSQ-RAMGSTBQSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287731 SCANS=8341 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287733 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_203.mzML:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287733 SCANS=8342 51.023991 1333.160034 53.03952 4154.609863 55.01878 1861.23999 55.055149 14694.629883 58.963169 1625.26001 62.560799 1476.670044 71.592361 1576.140015 77.039307 3144.51001 80.544792 1560.719971 90.072922 1844.98999 91.054787 47936.859375 92.546806 3518.169922 93.07045 114890.523438 95.049698 19900.189453 100.076233 54240.019531 103.054703 76278.65625 103.138733 1666.839966 105.045258 7782.419922 105.070312 3648.320068 107.049263 2107.75 117.739166 1885.839966 120.081047 2277.22998 121.065048 1429403.25 122.403267 1758.160034 126.09201 1892.119995 128.10733 5561.47998 134.955231 1575.630005 138.091309 45341.410156 146.060623 2377.030029 149.096085 55863.789062 164.070496 81406.320312 165.054321 11111.889648 182.081589 6059.629883 192.101578 5594.109863 193.085907 201898.625 208.059814 9132.55957 210.112381 125528.453125 220.133072 135892.84375 236.091339 23377.0 248.164352 83431.59375 264.122955 49190.960938 264.399506 2148.01001 292.154083 1104301.625 END IONS BEGIN IONS TITLE=CCMSLIB00016287735 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-29(25-23-24-27-34)32(39)36-30(28-37)33(40)41/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=ZIBKDAKKIHOUQY-KYJUHHDHSA-N PUBMED=AP_203.mzML:scan:3447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287735 SCANS=8343 57.574379 1617.109985 75.935173 1648.72998 102.128304 16331.679688 113.071632 5203.870117 125.09967 1931.290039 144.663254 2255.73999 155.118225 8586.980469 198.123703 46100.328125 199.108841 2536.610107 227.138733 2287.76001 244.165558 4955.580078 245.733856 2244.810059 256.689728 2055.929932 352.356781 12430.860352 492.423309 2675.040039 538.457581 3208.399902 614.160156 2574.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016287737 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287737 SCANS=8344 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287739 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287739 SCANS=8345 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016287742 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287742 SCANS=8346 54.724388 1414.400024 65.093323 1629.079956 71.086319 24658.429688 72.238426 1855.880005 80.948433 3704.22998 90.977417 4895.120117 91.054848 16274.870117 92.554008 4537.339844 93.070427 43004.109375 95.049622 7358.660156 98.233177 1798.25 99.080902 19364.380859 103.054604 24072.289062 105.045059 1922.560059 105.070007 1986.089966 116.107567 3144.149902 117.781837 1680.390015 120.080887 3277.530029 121.065033 735896.75 138.091339 78740.0625 142.12294 2137.469971 149.096115 37146.859375 165.054626 6314.970215 166.122269 2225.98999 181.388901 1805.949951 182.080902 16381.599609 188.03508 2472.649902 193.085922 184361.578125 210.11232 206192.46875 228.123703 2893.699951 236.164124 45846.121094 238.08728 2738.300049 264.195618 102202.75 266.08139 5389.310059 280.154053 79207.34375 280.184753 4235.75 308.185364 721004.5625 310.192444 2565.909912 326.075195 1779.040039 342.718445 1893.459961 353.230713 13879.389648 357.500092 2091.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016287744 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287744 SCANS=8347 51.552719 1285.890015 55.46944 1422.030029 71.086357 9574.280273 90.977478 3293.860107 91.055107 2600.629883 92.54792 2914.439941 93.070381 7125.72998 99.081093 2895.899902 103.054863 2921.77002 104.291733 1376.540039 109.653763 1548.219971 121.065041 89791.429688 136.947174 1597.5 138.091385 10491.089844 142.122955 1582.77002 144.19313 1480.869995 149.096298 3892.530029 188.034683 2608.709961 193.085938 22708.509766 210.11264 26850.210938 236.164978 6948.620117 264.195312 11851.110352 280.154785 9541.44043 308.185303 105764.890625 353.228333 9872.379883 364.60791 1634.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287746 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)17-13(10(4)5)14(19)16-11(15(20)21)8-9(2)3/h9-11,13H,8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=MNXIAIANTIBMHA-AAEUAGOBSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287746 SCANS=8348 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287748 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-13(9-10(2)3)16(23)19-12(17(24)25)7-8-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CMJGSVJDCQCDDV-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287748 SCANS=8349 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287750 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-13(9-10(2)3)16(23)19-12(17(24)25)7-8-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CMJGSVJDCQCDDV-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287750 SCANS=8350 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287752 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-14(21)8-7-12(18)16(23)19-13(17(24)25)9-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZHTRCXMJBKPHQA-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287752 SCANS=8351 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287754 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-6-11(4)15(22)20-14(21)8-7-12(18)16(23)19-13(17(24)25)9-10(2)3/h10-13H,5-9,18H2,1-4H3,(H,19,23)(H,24,25)(H,20,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=ZHTRCXMJBKPHQA-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287754 SCANS=8352 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287756 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287756 SCANS=8353 53.475609 1384.280029 55.132401 1246.160034 57.08572 1206.569946 58.723881 1208.790039 61.597401 1431.930054 84.081146 1959.900024 86.097023 1523.48999 87.202606 1695.099976 91.054733 5994.970215 92.47821 1588.23999 95.04969 4676.640137 99.044388 4586.450195 112.087097 2726.22998 118.064919 1452.040039 119.0494 21475.230469 120.995331 2236.399902 123.044273 29355.779297 124.07618 1808.310059 131.874451 1435.319946 136.075745 91899.382812 147.044189 14689.080078 150.043381 1410.380005 151.983521 1545.910034 154.032516 2004.209961 158.046295 1855.430054 165.054581 79635.109375 182.081131 75234.226562 184.003845 1714.640015 187.668259 1521.390015 192.033234 3884.439941 194.049118 3494.030029 200.038147 2994.530029 201.044678 1509.23999 210.04335 3297.899902 212.05925 4511.990234 218.048096 4436.049805 224.662674 1717.97998 238.038513 8301.679688 256.048645 16702.189453 266.033478 5300.72998 321.057098 1885.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016287758 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287758 SCANS=8354 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287760 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287760 SCANS=8355 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016287762 PEPMASS=550.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-23-20-19-21-25(30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=NVSKYGZGYPWGGH-UIOOFZCWSA-N PUBMED=AP_203.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287762 SCANS=8356 55.055222 2921.23999 62.783401 1579.920044 62.83493 1575.160034 63.318371 1904.75 68.426392 1806.670044 69.070457 2028.380005 70.065727 2402.379883 72.045052 5642.52002 72.081497 9538.209961 73.469223 1723.380005 74.024178 2126.949951 79.055199 2877.26001 81.070389 3261.709961 84.081291 3615.370117 88.442558 2070.26001 89.060173 3404.899902 93.070427 4094.23999 95.086166 3444.469971 98.060539 10027.790039 101.071503 2529.050049 102.055321 8378.990234 107.085701 1991.060059 109.101822 3130.830078 112.076393 3424.52002 113.071274 35507.160156 114.05468 3133.370117 114.808449 2132.879883 119.085297 3578.02002 120.080849 2798.120117 127.086647 8961.769531 129.102356 8078.240234 130.086563 11013.730469 135.116745 2867.689941 145.060928 5688.180176 155.117859 83092.382812 156.101669 3059.439941 172.143906 5539.379883 173.092072 7745.959961 198.123672 328852.25 199.107941 9660.370117 201.159073 4798.660156 224.200806 3261.76001 227.138794 34723.46875 230.168976 2223.580078 244.165329 53261.910156 273.180695 5184.5 273.795227 1863.849976 290.206299 2245.100098 308.2948 20104.089844 318.279114 41872.160156 332.293549 5209.700195 338.279266 2359.929932 392.334656 8356.389648 446.318909 2789.129883 448.336487 8954.530273 458.336182 5294.759766 504.377563 25228.259766 550.357971 10032.040039 550.626221 8482.370117 564.840942 2255.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016287764 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_203.mzML:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287764 SCANS=8357 51.023991 1333.160034 53.03952 4154.609863 55.01878 1861.23999 55.055149 14694.629883 58.963169 1625.26001 62.560799 1476.670044 71.592361 1576.140015 77.039307 3144.51001 80.544792 1560.719971 90.072922 1844.98999 91.054787 47936.859375 92.546806 3518.169922 93.07045 114890.523438 95.049698 19900.189453 100.076233 54240.019531 103.054703 76278.65625 103.138733 1666.839966 105.045258 7782.419922 105.070312 3648.320068 107.049263 2107.75 117.739166 1885.839966 120.081047 2277.22998 121.065048 1429403.25 122.403267 1758.160034 126.09201 1892.119995 128.10733 5561.47998 134.955231 1575.630005 138.091309 45341.410156 146.060623 2377.030029 149.096085 55863.789062 164.070496 81406.320312 165.054321 11111.889648 182.081589 6059.629883 192.101578 5594.109863 193.085907 201898.625 208.059814 9132.55957 210.112381 125528.453125 220.133072 135892.84375 236.091339 23377.0 248.164352 83431.59375 264.122955 49190.960938 264.399506 2148.01001 292.154083 1104301.625 END IONS BEGIN IONS TITLE=CCMSLIB00016287766 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)17-11(2)14(20)18-12(15(21)22)8-6-7-10-16/h11-12H,3-10,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=WSDBWJHUZLTJQX-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287766 SCANS=8358 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287768 PEPMASS=667.541 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-cysteine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C39H74N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-37(42)40-35(34-46)38(43)41-33-30-31-36(41)39(44)45/h35-36,46H,2-34H2,1H3,(H,40,42)(H,44,45)/t35-,36-/m0/s1 INCHIAUX=ZETUKCDPBRHSDO-ZPGRZCPFSA-N PUBMED=AP_203.mzML:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287768 SCANS=8359 81.070267 2237.75 82.092247 2093.080078 92.546707 5215.899902 97.697281 2281.01001 106.63031 2424.959961 107.374847 2031.339966 117.069794 3065.439941 144.08078 187180.125 161.107269 19022.589844 170.940689 2381.870117 217.195374 3023.540039 378.278168 3116.560059 395.305206 31812.199219 413.316223 8000.75 570.482239 2511.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016287770 PEPMASS=533.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-tyrosine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H52N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)32-27(23-25-18-20-26(34)21-19-25)30(36)33-28(31(37)38)22-24(2)3/h18-21,24,27-28,34H,4-17,22-23H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t27-,28-/m0/s1 INCHIAUX=AJIVTEHQQFTTKK-NSOVKSMOSA-N PUBMED=AP_203.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287770 SCANS=8360 50.475262 1640.920044 64.386963 1573.640015 69.070549 7908.649902 77.692123 1831.23999 81.070297 3234.76001 83.086327 2663.350098 86.096893 4450.490234 93.070129 3082.540039 95.086113 5150.290039 102.05529 3896.860107 105.07032 3589.610107 107.085541 3946.110107 107.85083 2084.790039 109.101349 4342.069824 112.076073 15929.320312 114.544121 1763.859985 119.085426 3626.72998 121.101212 2867.149902 129.070816 2108.800049 129.102386 77598.046875 131.085236 4566.629883 133.101212 3548.179932 135.116928 3162.580078 143.085617 4060.070068 144.080093 2422.530029 145.101151 6664.919922 147.117416 3881.840088 155.085388 6214.540039 157.100311 3094.870117 158.116745 3872.320068 159.117004 6155.810059 161.132019 3908.790039 166.895523 1773.119995 169.101028 3807.51001 171.117126 4151.319824 173.132629 4123.700195 175.144135 21639.740234 181.100937 5319.060059 183.116531 2945.610107 185.13179 5020.919922 195.116898 3590.48999 197.132065 5393.52002 199.147629 7558.819824 209.133072 2625.360107 211.147491 6064.959961 213.127014 2996.439941 213.162994 3900.909912 215.141586 4217.509766 221.13324 2627.550049 225.162781 3615.580078 227.179108 3018.540039 237.162888 3741.709961 247.448639 2037.219971 263.179169 7080.810059 281.225677 11225.639648 295.24054 2743.27002 297.221649 2628.320068 299.236206 7798.649902 305.226318 6405.899902 323.236786 14931.339844 341.247864 7246.649902 443.359802 4432.25 451.330505 10053.139648 469.342041 67077.976562 487.353455 88946.296875 533.307861 2923.810059 533.393616 6458.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016287772 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12+,15-/m1/s1 INCHIAUX=QMIJNHTWAFXILN-UKAJUAJCSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287772 SCANS=8361 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287774 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12+,15-/m1/s1 INCHIAUX=QMIJNHTWAFXILN-UKAJUAJCSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287774 SCANS=8362 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287776 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-3-7-13(2)18(25)22-16(12-14-8-5-4-6-9-14)19(26)23-17(24)11-10-15(21)20(27)28/h4-6,8-9,13,15-16H,3,7,10-12,21H2,1-2H3,(H,22,25)(H,27,28)(H,23,24,26)/t13?,15-,16-/m0/s1 INCHIAUX=FPEBZZUOMNITFP-FMYDAXTQSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287776 SCANS=8363 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016287778 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287778 SCANS=8364 51.087349 1260.689941 53.39473 1303.329956 63.56052 1303.579956 63.715099 1561.22998 67.404587 1565.380005 71.086281 2526.810059 72.081558 9054.94043 74.024353 1611.76001 75.562607 1344.369995 83.983803 1339.430054 89.060387 3623.209961 98.060539 2857.699951 102.055267 7874.879883 113.071243 15755.410156 116.070847 1990.930054 127.086693 6368.080078 130.086349 6925.290039 132.307983 1544.0 133.085892 4562.120117 141.841202 1722.640015 145.06102 6297.080078 155.104996 3064.939941 155.117813 63057.011719 170.153839 13740.040039 172.143875 4345.180176 173.092224 9139.160156 177.111755 1996.130005 189.101654 3062.47998 198.123657 121345.390625 227.138748 31924.449219 244.165421 40658.859375 252.205887 1685.930054 342.23877 44511.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016287780 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287780 SCANS=8365 50.520691 1222.699951 58.238762 1234.26001 61.38414 1382.5 62.67308 1254.26001 65.230972 1287.030029 65.79393 1451.959961 71.086258 2148.929932 76.911552 1425.579956 88.965042 1371.27002 89.060181 6229.939941 91.780884 1487.339966 99.080856 4201.350098 102.055344 6405.779785 112.822182 1616.910034 113.072067 1639.869995 116.825104 1363.530029 130.086304 5367.680176 133.085968 5109.290039 138.137115 1458.410034 138.670151 1481.959961 139.670746 1580.040039 144.10231 2225.909912 155.117813 5657.810059 156.138458 2916.719971 159.656113 1437.51001 168.559189 1578.969971 177.112411 1763.609985 198.123795 33451.519531 216.449417 1664.25 238.375061 2066.030029 244.165161 7366.709961 253.191513 3020.080078 256.481781 1604.050049 290.20578 4847.669922 296.196411 26494.630859 308.91394 1728.069946 318.858582 1655.180054 342.237244 3264.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016287782 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287782 SCANS=8366 53.253601 1300.339966 71.086227 13719.919922 74.024437 2883.790039 75.287239 1549.459961 88.119728 1807.73999 89.060249 5903.049805 96.837196 1621.459961 98.060539 7045.629883 99.080856 11059.469727 100.112633 2262.22998 102.055367 19001.789062 112.11216 1884.209961 113.071213 31062.789062 114.05526 2054.350098 116.070686 4052.830078 127.08712 2847.169922 130.086319 19725.050781 133.085831 3296.98999 136.283768 1549.920044 136.527191 1529.109985 155.11792 39158.730469 156.102066 2697.919922 156.13826 64432.128906 177.111862 1805.160034 198.123566 303579.6875 199.107178 10935.459961 223.07782 1672.199951 227.138687 14961.269531 244.165176 46385.089844 245.266144 1868.910034 253.190872 2884.73999 273.18042 4931.259766 290.207306 18199.470703 296.196564 50487.078125 342.198334 2527.159912 342.238617 38220.039062 388.140167 6280.700195 388.273407 2118.860107 408.853271 1936.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016287784 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_203.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287784 SCANS=8367 50.462582 1057.880005 54.723949 1157.319946 54.907688 1105.469971 57.026859 1072.839966 62.145229 1056.47998 65.14016 1102.77002 66.103081 1350.959961 67.76635 1240.420044 68.798157 1233.77002 69.034622 1368.26001 69.070732 11985.209961 84.045029 4431.169922 86.097076 314365.84375 112.039703 4074.840088 129.10994 1487.469971 129.138962 1696.089966 132.10202 337329.1875 140.024872 2128.030029 140.034134 10834.879883 156.756271 1641.030029 158.044785 23800.779297 185.61293 1352.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016287787 PEPMASS=399.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H26N2O5/c1-15(25)12-20(26)23-18(13-16-8-4-2-5-9-16)21(27)24-19(22(28)29)14-17-10-6-3-7-11-17/h2-11,15,18-19,25H,12-14H2,1H3,(H,23,26)(H,24,27)(H,28,29)/t15?,18-,19-/m0/s1 INCHIAUX=LDOAIZQNMOZDKB-IROOXBOJSA-N PUBMED=AP_203.mzML:scan:2537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287787 SCANS=8368 58.323929 1366.050049 80.9487 1778.140015 90.671623 1436.959961 93.070267 3117.189941 103.054657 1740.959961 110.264603 1579.22998 114.05513 1974.869995 116.946228 1408.569946 120.044434 3853.449951 121.056343 2778.790039 121.065063 43804.878906 126.130852 1904.459961 130.065125 5526.450195 140.06987 3732.790039 148.0755 12614.049805 149.09613 2807.149902 151.488373 1629.650024 162.091232 9431.530273 190.086166 17211.160156 193.08519 2932.310059 234.112701 3678.02002 244.10675 1802.349976 278.102325 13375.370117 278.135773 2945.51001 306.133606 19112.730469 314.260956 1913.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016287789 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287789 SCANS=8369 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287791 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287791 SCANS=8370 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287793 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-12(9(3)4)14(19)17-13(15(20)21)10(5)7-2/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=NWRGXXZBBIHOHH-DRZSPHRISA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287793 SCANS=8371 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287795 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)20-12-9-8-10-14(19)17(24)21-16(13(2)22)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=ODVOOZUINFLXCU-YCPHGPKFSA-N PUBMED=AP_203.mzML:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287795 SCANS=8372 58.287411 1141.050049 60.28352 1562.680054 60.927101 1235.449951 66.22612 1430.25 72.081551 2800.649902 77.924507 1310.349976 85.065514 1454.880005 102.055649 3354.070068 113.071091 6715.339844 127.087303 1805.77002 130.086548 2002.869995 141.690506 1528.930054 142.123337 2000.219971 145.060867 2814.919922 154.911835 1598.050049 155.117828 26406.039062 156.138123 4477.120117 169.912918 1572.180054 172.144455 2476.73999 198.123779 55674.539062 214.331543 1666.160034 227.138809 14969.360352 244.165787 20542.740234 272.918701 1841.530029 328.222351 21163.910156 338.716187 1627.050049 388.793152 1873.719971 393.309448 1660.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016287797 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287797 SCANS=8373 53.646198 1372.380005 64.19046 1347.530029 84.081497 9393.530273 86.097107 7410.220215 91.054802 21249.960938 91.06012 2426.050049 92.553497 2327.830078 95.049591 11549.200195 96.357147 1508.859985 98.371109 1595.599976 103.05423 1468.869995 119.049377 47201.480469 121.064919 3040.540039 123.044281 78648.257812 130.086685 2301.969971 136.075729 256448.015625 139.270233 1556.089966 144.519836 1798.880005 147.044067 43197.71875 147.112762 2458.179932 160.075195 2978.310059 162.092285 1888.079956 165.054611 227316.890625 172.07576 7076.060059 182.081116 225498.796875 190.704468 1749.910034 200.070389 4055.179932 204.031006 2753.830078 217.096893 2070.76001 247.044052 4428.509766 264.264191 1777.030029 289.120392 5524.490234 299.10495 2523.389893 309.120361 1759.119995 317.11557 18285.550781 346.175232 8271.879883 363.200317 6033.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016287799 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-30(28-37)32(39)36-29(33(40)41)25-23-24-27-34/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30+/m0/s1 INCHIAUX=ZUGZYYWVFDGAGD-XZWHSSHBSA-N PUBMED=AP_203.mzML:scan:3447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287799 SCANS=8374 57.574379 1617.109985 75.935173 1648.72998 102.128304 16331.679688 113.071632 5203.870117 125.09967 1931.290039 144.663254 2255.73999 155.118225 8586.980469 198.123703 46100.328125 199.108841 2536.610107 227.138733 2287.76001 244.165558 4955.580078 245.733856 2244.810059 256.689728 2055.929932 352.356781 12430.860352 492.423309 2675.040039 538.457581 3208.399902 614.160156 2574.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016287801 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287801 SCANS=8375 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287802 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287802 SCANS=8376 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287805 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-14(24)10-11-18(25)22-12-6-5-9-16(21)19(26)23-17(20(27)28)13-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-13,21H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=MTGCDTGDFSEVHL-IRXDYDNUSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287805 SCANS=8377 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016287807 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_203.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287807 SCANS=8378 53.475609 1384.280029 55.132401 1246.160034 57.08572 1206.569946 58.723881 1208.790039 61.597401 1431.930054 84.081146 1959.900024 86.097023 1523.48999 87.202606 1695.099976 91.054733 5994.970215 92.47821 1588.23999 95.04969 4676.640137 99.044388 4586.450195 112.087097 2726.22998 118.064919 1452.040039 119.0494 21475.230469 120.995331 2236.399902 123.044273 29355.779297 124.07618 1808.310059 131.874451 1435.319946 136.075745 91899.382812 147.044189 14689.080078 150.043381 1410.380005 151.983521 1545.910034 154.032516 2004.209961 158.046295 1855.430054 165.054581 79635.109375 182.081131 75234.226562 184.003845 1714.640015 187.668259 1521.390015 192.033234 3884.439941 194.049118 3494.030029 200.038147 2994.530029 201.044678 1509.23999 210.04335 3297.899902 212.05925 4511.990234 218.048096 4436.049805 224.662674 1717.97998 238.038513 8301.679688 256.048645 16702.189453 266.033478 5300.72998 321.057098 1885.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016287809 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=XKYWZENSJJUPFY-WHOFXGATSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287809 SCANS=8379 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287811 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=XKYWZENSJJUPFY-WHOFXGATSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287811 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287811 SCANS=8380 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287813 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-threonine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C31H61N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28(36)34-29(26(2)35)30(37)33-27(31(38)39)23-21-22-25-32/h26-27,29,35H,3-25,32H2,1-2H3,(H,33,37)(H,34,36)(H,38,39)/t26-,27+,29+/m1/s1 INCHIAUX=VWHVOIWVEYBUQM-XQFUHLNNSA-N PUBMED=AP_203.mzML:scan:3313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287813 SCANS=8381 62.741268 1769.140015 64.48307 1544.180054 92.546928 2439.550049 95.087799 1665.77002 98.060638 3346.360107 102.055077 2498.76001 104.872772 1710.390015 106.121902 2209.090088 113.071251 19438.759766 135.639587 2120.409912 141.839539 1922.849976 144.080429 4201.830078 155.11792 26382.240234 156.101944 1998.48999 198.123657 171211.96875 199.107681 7780.600098 227.138855 12347.709961 244.165375 19341.929688 273.181702 3812.689941 292.825073 1998.449951 324.325897 39574.671875 464.383942 5545.450195 510.427582 24907.140625 511.50354 2328.550049 556.44281 7779.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016287815 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287815 SCANS=8382 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287817 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287817 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287817 SCANS=8383 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287819 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-25-22-21-23-27(32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=FFTZUSAMEPOMPA-NSOVKSMOSA-N PUBMED=AP_203.mzML:scan:3313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287819 SCANS=8384 62.741268 1769.140015 64.48307 1544.180054 92.546928 2439.550049 95.087799 1665.77002 98.060638 3346.360107 102.055077 2498.76001 104.872772 1710.390015 106.121902 2209.090088 113.071251 19438.759766 135.639587 2120.409912 141.839539 1922.849976 144.080429 4201.830078 155.11792 26382.240234 156.101944 1998.48999 198.123657 171211.96875 199.107681 7780.600098 227.138855 12347.709961 244.165375 19341.929688 273.181702 3812.689941 292.825073 1998.449951 324.325897 39574.671875 464.383942 5545.450195 510.427582 24907.140625 511.50354 2328.550049 556.44281 7779.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016287821 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287821 SCANS=8385 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016287823 PEPMASS=347.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)20-15(12-14-7-4-3-5-8-14)18(23)21-10-6-9-16(21)19(24)25/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=PWFSLPPBARNPEB-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:1997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287823 SCANS=8386 54.476971 1277.27002 55.25898 1208.569946 64.408897 1310.47998 79.379044 1333.5 80.948334 3272.73999 91.054741 3714.5 93.070419 8105.310059 95.049477 1586.859985 103.054619 5026.330078 112.076134 2572.629883 114.323578 1409.290039 121.065033 91164.296875 149.095734 3119.179932 193.086243 6811.149902 210.110672 1635.839966 232.133652 2996.72998 304.154083 79441.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016287825 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H24N2O4/c1-11(2)15(18(23)24)20-17(22)14(19-16(21)12(3)4)10-13-8-6-5-7-9-13/h5-9,11,14-15H,3,10H2,1-2,4H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=MGOXPRVXHXSBLA-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287825 SCANS=8387 52.89233 1151.959961 57.070808 1428.540039 65.167511 1558.780029 70.557037 1288.130005 74.097092 5245.910156 97.773193 1866.859985 101.434479 1419.410034 101.441383 1316.040039 113.186813 1605.369995 132.081055 2301.580078 144.080719 5871.0 145.083557 2206.939941 159.068192 1746.400024 160.075546 27910.619141 188.106964 2390.0 220.096573 2200.300049 232.096863 52063.289062 249.123932 11736.099609 251.187225 1484.310059 262.475159 1418.349976 270.368073 1844.780029 327.460144 1558.089966 333.180603 2217.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016287827 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-17(13-11-12-15-22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=LSVONOWWCLTFLV-AOIWGVFYSA-N PUBMED=AP_203.mzML:scan:2903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287827 SCANS=8388 50.301708 1408.550049 54.953259 1279.069946 56.014111 1308.52002 57.06855 1351.079956 57.07074 15406.580078 57.77911 1377.920044 72.081306 2310.300049 74.024231 6772.700195 75.164124 1529.050049 77.926064 1471.839966 84.080688 1807.550049 92.553726 2337.47998 98.060791 8588.950195 101.071159 1711.290039 102.04882 3239.550049 102.055298 39371.601562 102.991119 1754.339966 109.101227 5598.950195 113.071213 18025.480469 116.070808 8026.490234 118.531067 1678.959961 119.085648 10387.139648 120.088921 7232.049805 121.064346 2226.060059 127.086678 5344.810059 127.111862 17953.189453 130.086365 39729.0 144.080658 3285.600098 144.10228 4810.339844 155.117844 34471.5 155.494949 1900.439941 160.07576 2437.169922 184.169662 19129.580078 198.123566 223157.921875 199.107727 3982.330078 201.160553 1810.349976 227.13884 12148.429688 244.165237 58404.171875 273.179932 2138.76001 281.222076 15362.299805 290.20694 28783.369141 324.227661 168059.5625 327.265106 2881.939941 348.155212 3572.699951 370.270111 31402.109375 416.314301 3056.459961 416.362946 7342.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016287829 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-2-3-5-10-18(25)22-16(13-14-8-6-4-7-9-14)19(26)23-15(20(27)28)11-12-17(21)24/h4,6-9,15-16H,2-3,5,10-13H2,1H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DDJWLXUGBGIGFE-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287829 SCANS=8389 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016287831 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)19-13(10-11(2)3)16(23)20-15(22)9-8-12(18)17(24)25/h11-13H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=LRGYDVJXIRPDPH-STQMWFEESA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287831 SCANS=8390 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287833 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)19-13(10-11(2)3)16(23)20-15(22)9-8-12(18)17(24)25/h11-13H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=LRGYDVJXIRPDPH-STQMWFEESA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287833 SCANS=8391 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287835 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)17-10-7-6-8-12(16)14(20)18-11(2)15(21)22/h11-12H,3-10,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=OHVPYNIMFHYVEH-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287835 SCANS=8392 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287837 PEPMASS=442.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-valine_L-asparagine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C23H43N3O5/c1-16(2)13-11-9-7-5-6-8-10-12-14-20(28)26-21(17(3)4)22(29)25-18(23(30)31)15-19(24)27/h16-18,21H,5-15H2,1-4H3,(H2,24,27)(H,25,29)(H,26,28)(H,30,31)/t18-,21-/m0/s1 INCHIAUX=VQMRNVNJOGRXGK-RXVVDRJESA-N PUBMED=AP_203.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287837 SCANS=8393 55.05526 4157.439941 57.070671 3935.320068 58.0658 3047.040039 67.054878 6338.200195 69.070572 7247.799805 71.086021 3080.969971 72.081573 11122.269531 74.024368 11516.389648 77.958763 1817.02002 78.124397 1845.0 79.054733 6636.25 81.070503 3391.169922 82.514954 1648.650024 83.086128 4202.129883 84.08136 5048.640137 84.74559 1824.27002 84.928749 1767.640015 84.986961 1787.26001 86.468307 2160.530029 90.977074 2586.699951 93.070389 18428.759766 94.608673 1813.339966 95.04892 1973.910034 97.065277 2470.659912 98.060593 19538.539062 101.071159 4597.350098 102.055367 72615.242188 107.086098 13751.379883 109.101608 2238.169922 111.079842 2704.01001 112.112541 2905.469971 113.071274 71979.601562 114.054993 2176.300049 116.070869 12400.730469 127.086853 13301.5 127.111603 3885.159912 130.08638 77380.492188 135.116821 33030.808594 137.963303 1989.790039 144.08049 6692.970215 144.102432 9451.879883 145.060242 4655.109863 146.023941 3086.98999 153.12767 2633.0 154.134689 2696.120117 155.117813 220707.53125 156.101822 4434.100098 156.138229 37178.210938 170.153351 7047.850098 172.144257 27508.669922 173.092178 9223.990234 173.128418 5123.209961 184.169357 30193.460938 198.123642 498510.03125 198.185349 6477.350098 199.107254 14344.69043 201.159698 48344.410156 201.178497 2749.47998 210.165604 4171.279785 210.18512 68660.15625 214.884171 1846.329956 224.200928 8701.839844 227.138916 41750.109375 244.165359 108024.210938 252.205582 2566.820068 253.191071 3196.300049 270.21759 44014.410156 273.18161 2509.409912 280.237579 3984.22998 281.222687 5310.609863 290.207489 35403.160156 294.64975 1965.650024 298.248474 49675.601562 299.231781 3316.469971 307.238708 9187.820312 316.259735 17178.990234 326.281342 9635.759766 327.263214 2989.360107 344.2901 15746.889648 350.2435 174377.875 352.403717 2116.449951 396.281647 66216.390625 396.323456 13535.129883 442.316833 2424.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016287839 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-16-12-11-14-19(24)22(29)26-20(17-27)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=AFKWVICQLJQRSH-PMACEKPBSA-N PUBMED=AP_203.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287839 SCANS=8394 63.493221 1577.119995 64.004829 1430.569946 71.08625 4123.819824 81.07045 3550.73999 84.24511 1685.73999 86.097023 4690.720215 88.112717 47874.640625 93.070419 5177.459961 95.086113 4911.790039 97.065392 4281.640137 105.070152 5497.850098 107.085602 5805.959961 109.101967 2720.360107 117.070732 1862.77002 119.086037 8578.030273 121.10125 4338.100098 126.722527 1792.060059 129.070175 2015.23999 131.085632 4911.22998 133.10141 7199.100098 135.080154 4486.299805 135.116516 7014.25 142.900742 1752.949951 143.085876 3646.060059 144.080872 5138.75 145.100922 5517.700195 147.116608 3888.959961 149.096664 1771.069946 155.085526 2841.560059 155.117737 6288.910156 156.121765 3156.860107 156.138611 2961.669922 157.101669 8410.599609 159.116486 8627.320312 161.096085 5162.589844 161.132538 4455.339844 166.15834 9611.200195 169.101395 7629.259766 171.11676 18032.869141 173.095963 2440.129883 173.131989 2631.01001 175.111618 3201.120117 181.101212 3222.320068 183.116623 4818.25 185.132065 14498.370117 186.09166 5039.040039 187.147629 4491.620117 195.117111 5430.350098 197.132675 7827.310059 198.123413 4159.620117 199.127625 3212.320068 199.147446 2369.110107 200.128403 2043.650024 209.132416 4098.850098 211.147919 4997.459961 213.127319 4435.100098 213.163025 4165.600098 215.143082 2409.379883 215.179291 2457.360107 221.133286 2052.060059 223.148026 5135.140137 225.163025 10485.80957 227.142365 2396.780029 235.146225 2314.959961 237.1642 3439.02002 239.142746 4402.080078 243.173935 3678.100098 247.149414 2108.27002 248.200409 3008.179932 251.179749 4205.200195 257.15274 3549.889893 269.224487 1933.349976 277.195038 26464.259766 279.210449 66886.273438 293.22583 4305.540039 297.220398 16882.119141 303.210266 7146.350098 310.817963 1902.420044 315.231567 7511.790039 321.220673 23818.789062 326.246735 2127.219971 339.231506 55241.261719 357.241852 21115.839844 382.350311 2117.040039 388.473511 1934.380005 403.196594 2238.419922 408.325958 103166.796875 426.33606 41279.058594 444.285034 3948.060059 444.34787 57020.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016287842 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_203.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287842 SCANS=8395 50.462582 1057.880005 54.723949 1157.319946 54.907688 1105.469971 57.026859 1072.839966 62.145229 1056.47998 65.14016 1102.77002 66.103081 1350.959961 67.76635 1240.420044 68.798157 1233.77002 69.034622 1368.26001 69.070732 11985.209961 84.045029 4431.169922 86.097076 314365.84375 112.039703 4074.840088 129.10994 1487.469971 129.138962 1696.089966 132.10202 337329.1875 140.024872 2128.030029 140.034134 10834.879883 156.756271 1641.030029 158.044785 23800.779297 185.61293 1352.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016287844 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287844 SCANS=8396 51.087349 1260.689941 53.39473 1303.329956 63.56052 1303.579956 63.715099 1561.22998 67.404587 1565.380005 71.086281 2526.810059 72.081558 9054.94043 74.024353 1611.76001 75.562607 1344.369995 83.983803 1339.430054 89.060387 3623.209961 98.060539 2857.699951 102.055267 7874.879883 113.071243 15755.410156 116.070847 1990.930054 127.086693 6368.080078 130.086349 6925.290039 132.307983 1544.0 133.085892 4562.120117 141.841202 1722.640015 145.06102 6297.080078 155.104996 3064.939941 155.117813 63057.011719 170.153839 13740.040039 172.143875 4345.180176 173.092224 9139.160156 177.111755 1996.130005 189.101654 3062.47998 198.123657 121345.390625 227.138748 31924.449219 244.165421 40658.859375 252.205887 1685.930054 342.23877 44511.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016287846 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287846 SCANS=8397 50.520691 1222.699951 58.238762 1234.26001 61.38414 1382.5 62.67308 1254.26001 65.230972 1287.030029 65.79393 1451.959961 71.086258 2148.929932 76.911552 1425.579956 88.965042 1371.27002 89.060181 6229.939941 91.780884 1487.339966 99.080856 4201.350098 102.055344 6405.779785 112.822182 1616.910034 113.072067 1639.869995 116.825104 1363.530029 130.086304 5367.680176 133.085968 5109.290039 138.137115 1458.410034 138.670151 1481.959961 139.670746 1580.040039 144.10231 2225.909912 155.117813 5657.810059 156.138458 2916.719971 159.656113 1437.51001 168.559189 1578.969971 177.112411 1763.609985 198.123795 33451.519531 216.449417 1664.25 238.375061 2066.030029 244.165161 7366.709961 253.191513 3020.080078 256.481781 1604.050049 290.20578 4847.669922 296.196411 26494.630859 308.91394 1728.069946 318.858582 1655.180054 342.237244 3264.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016287848 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287848 SCANS=8398 53.253601 1300.339966 71.086227 13719.919922 74.024437 2883.790039 75.287239 1549.459961 88.119728 1807.73999 89.060249 5903.049805 96.837196 1621.459961 98.060539 7045.629883 99.080856 11059.469727 100.112633 2262.22998 102.055367 19001.789062 112.11216 1884.209961 113.071213 31062.789062 114.05526 2054.350098 116.070686 4052.830078 127.08712 2847.169922 130.086319 19725.050781 133.085831 3296.98999 136.283768 1549.920044 136.527191 1529.109985 155.11792 39158.730469 156.102066 2697.919922 156.13826 64432.128906 177.111862 1805.160034 198.123566 303579.6875 199.107178 10935.459961 223.07782 1672.199951 227.138687 14961.269531 244.165176 46385.089844 245.266144 1868.910034 253.190872 2884.73999 273.18042 4931.259766 290.207306 18199.470703 296.196564 50487.078125 342.198334 2527.159912 342.238617 38220.039062 388.140167 6280.700195 388.273407 2118.860107 408.853271 1936.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016287850 PEPMASS=550.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)32-26(24-33)28(35)31-23-20-19-21-25(30)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,35)(H,32,34)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=BXSYIUYZTITDMF-UIOOFZCWSA-N PUBMED=AP_203.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287850 SCANS=8399 55.055222 2921.23999 62.783401 1579.920044 62.83493 1575.160034 63.318371 1904.75 68.426392 1806.670044 69.070457 2028.380005 70.065727 2402.379883 72.045052 5642.52002 72.081497 9538.209961 73.469223 1723.380005 74.024178 2126.949951 79.055199 2877.26001 81.070389 3261.709961 84.081291 3615.370117 88.442558 2070.26001 89.060173 3404.899902 93.070427 4094.23999 95.086166 3444.469971 98.060539 10027.790039 101.071503 2529.050049 102.055321 8378.990234 107.085701 1991.060059 109.101822 3130.830078 112.076393 3424.52002 113.071274 35507.160156 114.05468 3133.370117 114.808449 2132.879883 119.085297 3578.02002 120.080849 2798.120117 127.086647 8961.769531 129.102356 8078.240234 130.086563 11013.730469 135.116745 2867.689941 145.060928 5688.180176 155.117859 83092.382812 156.101669 3059.439941 172.143906 5539.379883 173.092072 7745.959961 198.123672 328852.25 199.107941 9660.370117 201.159073 4798.660156 224.200806 3261.76001 227.138794 34723.46875 230.168976 2223.580078 244.165329 53261.910156 273.180695 5184.5 273.795227 1863.849976 290.206299 2245.100098 308.2948 20104.089844 318.279114 41872.160156 332.293549 5209.700195 338.279266 2359.929932 392.334656 8356.389648 446.318909 2789.129883 448.336487 8954.530273 458.336182 5294.759766 504.377563 25228.259766 550.357971 10032.040039 550.626221 8482.370117 564.840942 2255.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016287852 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-12(7-8-13(18)21)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=XMJNUKKTJSUDIT-IMBDAFASSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287852 SCANS=8400 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287854 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-12(7-8-13(18)21)16(23)20-15(17(24)25)11(4)6-2/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=XMJNUKKTJSUDIT-IMBDAFASSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287854 SCANS=8401 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287856 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287856 SCANS=8402 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287858 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287858 SCANS=8403 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016287860 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=QMIJNHTWAFXILN-IMBDAFASSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287860 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287860 SCANS=8404 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287862 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)20-15(11(4)6-2)16(23)19-12(17(24)25)7-8-13(18)21/h10-12,15H,5-9H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t10?,11-,12-,15-/m0/s1 INCHIAUX=QMIJNHTWAFXILN-IMBDAFASSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287862 SCANS=8405 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287864 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)19-14(16)17-5-3-4-9(15)12(21)18-10(7-24)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H,18,21)(H,22,23)(H3,16,17,19,20)/t9-,10-/m0/s1 INCHIAUX=NFKAZMAYJVBEDS-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287864 SCANS=8406 51.007118 1347.130005 54.117859 1421.839966 55.05518 22122.439453 56.014221 2998.530029 56.050308 1535.170044 61.6651 1636.550049 65.870117 1844.209961 67.38131 1434.300049 69.034317 8149.310059 70.06591 9091.379883 71.284767 1556.939941 72.081497 3796.73999 74.024323 17315.240234 77.008507 1864.76001 80.935806 1757.5 84.081444 11763.759766 86.778374 2041.800049 88.874313 1555.349976 92.547333 4361.850098 96.842247 1725.300049 98.060539 372090.03125 101.071373 7541.129883 102.055367 63802.089844 110.096947 2475.840088 110.145691 1941.599976 112.112556 2470.22998 113.071274 57108.671875 114.055138 6477.029785 116.070992 11690.549805 127.086693 11301.900391 128.070923 10612.570312 130.06543 17315.300781 130.086319 48708.878906 132.080856 6770.870117 141.223358 1734.48999 144.081131 9820.530273 144.101898 17832.369141 145.060867 2420.870117 153.101868 5070.720215 154.134003 5405.209961 155.070053 2403.77002 155.104935 3143.209961 155.117783 73350.382812 156.102219 8294.209961 158.096481 6878.410156 160.075623 156078.234375 167.073135 2276.030029 168.067261 2721.060059 168.08049 16202.660156 177.101898 11310.610352 180.113022 5660.72998 181.096893 2332.639893 186.091263 143640.90625 198.104385 2154.149902 198.123642 208993.59375 199.107834 26738.599609 224.102829 216945.640625 226.154785 20275.349609 227.117554 3317.97998 227.138687 37776.800781 232.076569 2509.850098 242.113251 80536.890625 252.136536 1925.77002 270.144592 716071.1875 316.186829 26243.539062 362.183929 2156.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016287866 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_203.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287866 SCANS=8407 51.024071 3791.25 77.039726 7269.459961 79.054779 12254.0 91.054649 19661.630859 92.547546 3846.02002 93.070488 26452.470703 95.049606 7369.200195 100.841454 2313.439941 103.054657 166472.453125 107.049561 49435.890625 107.635681 2201.530029 120.081047 3703070.25 121.064949 3057.02002 131.049194 104338.6875 148.075439 3990.72998 149.059738 105182.796875 164.920868 4242.160156 166.086258 1957951.125 167.070053 2163.0 211.532288 2128.070068 292.958832 1925.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016287868 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_203.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287868 SCANS=8408 52.017311 1389.51001 81.95826 1284.199951 108.115883 1307.189941 120.081306 2310.310059 160.075958 4171.910156 188.068176 169212.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016287871 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)17-12(9-10(2)3)14(19)16-11(4)15(20)21/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=XFYHXFHBYXFZJY-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287871 SCANS=8409 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287873 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=XKYWZENSJJUPFY-OSAQELSMSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287873 SCANS=8410 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287875 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-10-6-5-7-13(18)17(24)25/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13+,15-/m1/s1 INCHIAUX=XKYWZENSJJUPFY-OSAQELSMSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287875 SCANS=8411 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287877 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287877 SCANS=8412 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287879 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287879 SCANS=8413 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016287881 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)18-11(3)14(20)17-8-6-5-7-12(16)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=CCFKDGSEZWCKSQ-RAMGSTBQSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287881 SCANS=8414 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287883 PEPMASS=323.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H26N2O4/c1-4-5-6-9-15(20)19-10-7-8-14(19)16(21)18-13(17(22)23)11-12(2)3/h1,12-14H,5-11H2,2-3H3,(H,18,21)(H,22,23)/t13-,14-/m0/s1 INCHIAUX=RWRZPKBYVDXBRB-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287883 SCANS=8415 50.607029 1243.459961 50.768089 1427.98999 54.757839 1095.589966 67.263351 1280.910034 67.711746 1298.859985 69.929024 1196.900024 74.925423 1323.189941 91.054832 2584.969971 93.070152 4289.259766 100.076218 1864.180054 101.439201 1442.910034 102.463768 1496.839966 103.054443 3660.889893 114.962448 1444.619995 116.18203 1257.449951 121.064957 90552.789062 131.603638 1258.300049 138.09079 3832.850098 149.096832 2409.919922 164.070374 6208.25 165.053818 1582.599976 186.091003 6126.169922 193.086288 11134.330078 210.11171 5647.220215 220.132431 7173.370117 248.163971 5003.410156 264.123627 3139.169922 285.317932 1379.0 292.1539 78815.21875 338.221924 1694.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016287885 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_203.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287885 SCANS=8416 50.87233 1153.170044 51.353531 1369.75 51.8433 1032.390015 53.929371 1352.800049 57.048729 1167.349976 70.06591 134196.65625 74.024323 2428.889893 74.097397 1389.339966 84.152657 1330.280029 86.097076 4469.810059 86.101967 1202.449951 90.05542 6521.890137 91.059158 1199.119995 93.142227 1488.599976 112.11264 3766.649902 116.070923 608528.9375 118.086746 2412.899902 122.027107 5645.399902 130.065567 2332.790039 138.101593 2203.219971 151.983536 5625.5 152.053116 1539.280029 172.043274 1571.599976 222.029999 1776.579956 232.026337 1697.579956 248.397186 1451.410034 273.161285 2391.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016287887 PEPMASS=550.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)32-26(24-33)28(35)31-23-20-19-21-25(30)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,35)(H,32,34)(H,36,37)/t25-,26+/m0/s1 INCHIAUX=BXSYIUYZTITDMF-IZZNHLLZSA-N PUBMED=AP_203.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287887 SCANS=8417 55.055222 2921.23999 62.783401 1579.920044 62.83493 1575.160034 63.318371 1904.75 68.426392 1806.670044 69.070457 2028.380005 70.065727 2402.379883 72.045052 5642.52002 72.081497 9538.209961 73.469223 1723.380005 74.024178 2126.949951 79.055199 2877.26001 81.070389 3261.709961 84.081291 3615.370117 88.442558 2070.26001 89.060173 3404.899902 93.070427 4094.23999 95.086166 3444.469971 98.060539 10027.790039 101.071503 2529.050049 102.055321 8378.990234 107.085701 1991.060059 109.101822 3130.830078 112.076393 3424.52002 113.071274 35507.160156 114.05468 3133.370117 114.808449 2132.879883 119.085297 3578.02002 120.080849 2798.120117 127.086647 8961.769531 129.102356 8078.240234 130.086563 11013.730469 135.116745 2867.689941 145.060928 5688.180176 155.117859 83092.382812 156.101669 3059.439941 172.143906 5539.379883 173.092072 7745.959961 198.123672 328852.25 199.107941 9660.370117 201.159073 4798.660156 224.200806 3261.76001 227.138794 34723.46875 230.168976 2223.580078 244.165329 53261.910156 273.180695 5184.5 273.795227 1863.849976 290.206299 2245.100098 308.2948 20104.089844 318.279114 41872.160156 332.293549 5209.700195 338.279266 2359.929932 392.334656 8356.389648 446.318909 2789.129883 448.336487 8954.530273 458.336182 5294.759766 504.377563 25228.259766 550.357971 10032.040039 550.626221 8482.370117 564.840942 2255.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016287890 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-2-3-5-10-18(25)22-15(11-12-17(21)24)19(26)23-16(20(27)28)13-14-8-6-4-7-9-14/h4,6-9,15-16H,2-3,5,10-13H2,1H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=ZIUPQZKGMSEORU-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287890 SCANS=8418 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016287892 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287892 SCANS=8419 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287894 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287894 SCANS=8420 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287896 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-3-7-13(2)18(25)23-17(24)11-10-15(21)19(26)22-16(20(27)28)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,3,7,10-12,21H2,1-2H3,(H,22,26)(H,27,28)(H,23,24,25)/t13?,15-,16-/m0/s1 INCHIAUX=OVNHZUZSLIUTCB-FMYDAXTQSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287896 SCANS=8421 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016287898 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287898 SCANS=8422 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016287900 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287900 SCANS=8423 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016287902 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287902 SCANS=8424 57.9412 1193.569946 60.27161 1116.599976 65.37249 1322.170044 67.785477 1152.51001 70.546638 1218.819946 77.748787 1128.359985 90.055283 2970.22998 91.054573 2073.310059 93.070389 2190.850098 103.054543 2564.76001 111.540916 1313.099976 121.065071 56608.980469 144.081009 3474.899902 149.096024 1898.030029 164.070541 28289.630859 192.101791 2617.199951 193.007507 1282.800049 193.085449 8391.490234 208.060455 4419.410156 236.091522 56962.0 242.166901 1619.310059 260.734131 1645.199951 268.263275 5371.910156 282.134491 1737.089966 313.320923 5380.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016287904 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287904 SCANS=8425 50.556839 1063.98999 60.1786 1192.040039 60.190022 1160.109985 69.071083 1314.540039 84.08152 2229.01001 86.097054 11576.860352 91.054527 5110.22998 95.04966 2015.660034 95.859154 1410.290039 106.623489 1668.699951 112.112694 2110.969971 119.0495 12363.209961 121.065277 1481.349976 123.044167 15881.230469 129.138687 2569.439941 132.102005 10267.929688 136.075821 56631.820312 136.472794 1332.060059 144.013519 5766.430176 147.043839 8713.549805 165.040817 2991.449951 165.054611 50508.78125 165.277573 1427.119995 182.081161 52457.039062 182.097183 3089.25 192.03241 2387.669922 199.06543 1337.199951 212.0755 2402.449951 214.092529 1631.410034 223.325317 1243.170044 240.232605 3831.850098 268.26358 5999.850098 330.547394 1562.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016287906 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_203.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287906 SCANS=8426 52.279091 1288.869995 53.226799 1402.180054 56.050419 84110.148438 61.00843 2108.129883 61.011551 42236.429688 61.557419 1374.099976 66.342201 1336.02002 72.081642 2348.320068 73.656487 1395.609985 74.024368 8363.379883 74.060867 9292.25 82.527222 1558.880005 84.044991 6237.620117 84.081543 3880.129883 85.028999 4695.459961 87.026993 20955.779297 102.05542 69546.023438 104.053307 379100.9375 105.001129 1982.310059 105.037682 2429.899902 112.11245 3236.449951 129.138901 3230.939941 133.031891 438019.6875 138.102768 1921.829956 139.038696 2071.669922 140.03418 6345.759766 150.058411 824846.75 152.101395 3662.129883 158.044708 11726.019531 168.058777 6508.200195 173.682602 1424.410034 177.365616 1706.369995 186.070068 4522.089844 218.220612 1644.319946 220.473419 1808.030029 273.149658 2167.97998 307.089874 1943.319946 307.162354 2643.790039 307.2677 3456.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016287908 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_203.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287908 SCANS=8427 51.44902 1270.27002 52.13768 1240.930054 54.966042 1307.290039 70.711288 1290.579956 71.086281 17856.269531 91.054703 10667.240234 93.064827 2834.459961 93.070427 34281.058594 95.049606 5792.660156 99.080917 14406.549805 103.034576 1440.900024 103.054718 18602.580078 105.07045 2480.439941 110.156487 1633.449951 116.107567 3857.439941 121.065018 524964.4375 138.091324 50455.878906 142.122223 2213.679932 144.138397 2294.51001 144.9991 1526.430054 149.096085 27086.279297 165.054886 4444.589844 182.081314 13074.259766 190.586411 1624.02002 193.085953 109117.203125 202.112289 1777.540039 210.112396 106231.59375 228.123093 1716.130005 236.164154 26226.990234 264.195679 51314.050781 280.154419 44974.621094 308.185333 316817.875 325.246338 4286.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016287910 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_203.mzML:scan:2668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287910 SCANS=8428 53.716419 1848.109985 53.719131 1378.709961 71.082771 3056.129883 71.086327 39382.839844 82.666687 1447.27002 91.054901 8569.80957 92.678421 1289.680054 93.070473 23017.160156 95.049828 4764.819824 99.081383 10100.320312 103.054733 15608.610352 105.045624 1813.02002 108.437157 1942.800049 116.107628 1828.650024 121.065063 367064.84375 138.091446 37082.351562 149.096146 18663.460938 149.207016 1612.109985 157.029449 1385.969971 173.178116 1564.73999 179.537125 1729.140015 182.081299 7682.319824 193.085907 85322.507812 210.112396 95191.148438 236.164307 20237.460938 264.195862 41474.089844 280.154297 34774.601562 308.185455 336789.25 325.272705 1846.890015 334.988098 1506.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016287912 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287912 SCANS=8429 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287914 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287914 SCANS=8430 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016287916 PEPMASS=550.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H57N3O5/c1-4-5-6-13-18-24(33)19-14-11-9-7-8-10-12-15-21-26(34)31-22-17-16-20-25(30)28(35)32-27(23(2)3)29(36)37/h23-25,27,33H,4-22,30H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t24?,25-,27-/m0/s1 INCHIAUX=PQTKVBFRTPRJCL-XICMLOBYSA-N PUBMED=AP_203.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287916 SCANS=8431 55.055222 2921.23999 62.783401 1579.920044 62.83493 1575.160034 63.318371 1904.75 68.426392 1806.670044 69.070457 2028.380005 70.065727 2402.379883 72.045052 5642.52002 72.081497 9538.209961 73.469223 1723.380005 74.024178 2126.949951 79.055199 2877.26001 81.070389 3261.709961 84.081291 3615.370117 88.442558 2070.26001 89.060173 3404.899902 93.070427 4094.23999 95.086166 3444.469971 98.060539 10027.790039 101.071503 2529.050049 102.055321 8378.990234 107.085701 1991.060059 109.101822 3130.830078 112.076393 3424.52002 113.071274 35507.160156 114.05468 3133.370117 114.808449 2132.879883 119.085297 3578.02002 120.080849 2798.120117 127.086647 8961.769531 129.102356 8078.240234 130.086563 11013.730469 135.116745 2867.689941 145.060928 5688.180176 155.117859 83092.382812 156.101669 3059.439941 172.143906 5539.379883 173.092072 7745.959961 198.123672 328852.25 199.107941 9660.370117 201.159073 4798.660156 224.200806 3261.76001 227.138794 34723.46875 230.168976 2223.580078 244.165329 53261.910156 273.180695 5184.5 273.795227 1863.849976 290.206299 2245.100098 308.2948 20104.089844 318.279114 41872.160156 332.293549 5209.700195 338.279266 2359.929932 392.334656 8356.389648 446.318909 2789.129883 448.336487 8954.530273 458.336182 5294.759766 504.377563 25228.259766 550.357971 10032.040039 550.626221 8482.370117 564.840942 2255.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016287918 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-methionine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)34-28(24-26-39-2)30(36)33-25-21-20-22-27(32)31(37)38/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)/b11-10-/t27-,28-/m0/s1 INCHIAUX=NMMZRUXCGRSKEH-FOJSFJRRSA-N PUBMED=AP_203.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287918 SCANS=8432 52.447189 1551.319946 52.679329 1536.030029 64.643127 1952.410034 66.775269 2094.159912 68.05043 3039.929932 75.031448 1767.880005 82.866989 1930.160034 83.060867 5775.97998 90.976639 2697.340088 92.546944 4482.609863 95.060928 134003.765625 100.999138 1852.459961 107.732094 1817.030029 112.087318 188146.046875 119.086143 2384.889893 133.101822 2731.320068 145.10112 3836.22998 147.116943 3348.100098 149.133469 2713.350098 159.092621 3101.800049 171.399902 1919.589966 173.132477 2612.419922 184.446243 2292.800049 187.148575 3559.209961 199.148987 1952.680054 201.16449 3147.25 247.058731 2520.330078 281.16275 3570.129883 388.906525 2137.570068 415.212891 2483.629883 418.322723 3642.399902 436.332581 31020.0 454.342712 58668.179688 465.104462 2087.110107 529.337646 5396.700195 552.413391 5761.169922 570.426331 284585.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016287920 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_203.mzML:scan:1982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287920 SCANS=8433 51.0341 1586.52002 51.576691 1253.900024 53.039471 4654.919922 55.018768 1820.540039 55.42057 1643.819946 55.787449 1475.25 67.055077 3008.340088 69.070587 5850.319824 74.929337 1631.650024 77.039169 3857.870117 91.054817 69078.34375 92.554527 3460.899902 93.070442 152248.1875 95.04969 36457.070312 103.054657 104583.757812 105.044983 10028.969727 105.070221 3040.300049 112.076057 56163.539062 115.829323 1704.579956 118.039284 1532.25 119.049294 2311.969971 121.065041 1285025.75 141.642242 2069.850098 149.096191 34787.710938 164.070038 10516.360352 193.085968 74830.617188 201.551941 1964.599976 210.112442 12069.629883 223.737457 1832.790039 232.133148 55484.71875 242.018631 1938.319946 260.16452 7479.279785 276.12323 16869.189453 304.154083 849046.875 END IONS BEGIN IONS TITLE=CCMSLIB00016287922 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)17-11(3)14(20)18-12(15(21)22)8-5-6-9-16/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=OCBUAJHHGBPQSZ-RAMGSTBQSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287922 SCANS=8434 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287925 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_203.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287925 SCANS=8435 52.279091 1288.869995 53.226799 1402.180054 56.050419 84110.148438 61.00843 2108.129883 61.011551 42236.429688 61.557419 1374.099976 66.342201 1336.02002 72.081642 2348.320068 73.656487 1395.609985 74.024368 8363.379883 74.060867 9292.25 82.527222 1558.880005 84.044991 6237.620117 84.081543 3880.129883 85.028999 4695.459961 87.026993 20955.779297 102.05542 69546.023438 104.053307 379100.9375 105.001129 1982.310059 105.037682 2429.899902 112.11245 3236.449951 129.138901 3230.939941 133.031891 438019.6875 138.102768 1921.829956 139.038696 2071.669922 140.03418 6345.759766 150.058411 824846.75 152.101395 3662.129883 158.044708 11726.019531 168.058777 6508.200195 173.682602 1424.410034 177.365616 1706.369995 186.070068 4522.089844 218.220612 1644.319946 220.473419 1808.030029 273.149658 2167.97998 307.089874 1943.319946 307.162354 2643.790039 307.2677 3456.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016287927 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBENHHHUKSESFB-ZZMAAMMKSA-N PUBMED=AP_203.mzML:scan:3120 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287927 SCANS=8436 50.772251 1515.339966 54.889931 1576.050049 57.070499 3042.209961 71.086151 2208.300049 73.06546 2046.890015 87.04464 4580.290039 89.060333 141879.28125 90.063766 21136.0 91.180649 1801.329956 92.547432 3873.51001 103.038986 2260.0 107.070587 11095.040039 108.073639 1905.920044 117.069633 2716.659912 130.086426 10143.030273 133.085983 143961.1875 134.089279 40761.320312 144.080826 161597.75 151.096207 2434.300049 161.1073 17388.099609 163.332397 1989.540039 164.606613 1904.819946 177.111938 37345.421875 178.115555 13815.570312 212.050507 1888.98999 221.137833 4021.25 222.141754 2641.47998 232.024948 2003.099976 239.148788 6178.109863 240.152176 3896.120117 283.174316 4861.790039 284.178772 3532.050049 327.201721 29504.380859 328.20459 39794.769531 362.229218 2418.290039 366.369293 2423.409912 367.375 9628.419922 406.314026 2151.080078 423.337067 10044.55957 425.351654 13362.740234 445.004639 1948.069946 527.497253 15156.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016287929 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)17-11(3)14(20)18-12(15(21)22)7-5-6-8-16/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=KWVGYHAEJBBNHL-RAMGSTBQSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287929 SCANS=8437 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287931 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_203.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287931 SCANS=8438 55.055191 1588.069946 56.014229 2509.530029 56.026402 1604.170044 67.055267 1747.640015 69.070702 34448.609375 70.065948 2990.590088 71.049927 82812.859375 74.024437 4364.899902 78.61557 1592.349976 81.034126 5136.399902 82.065842 17730.259766 84.081306 9797.299805 86.097076 18818.640625 87.583633 1705.569946 90.055489 6198.259766 90.977409 2288.23999 92.547752 2828.25 98.06057 49713.199219 99.044563 797150.6875 102.055367 24597.0 108.357063 1944.72998 110.06044 106769.351562 112.076057 101801.820312 116.494888 1759.410034 129.102371 395146.875 130.078033 1588.079956 130.086609 12290.120117 137.91272 1523.890015 138.127548 6539.810059 158.117477 17503.109375 166.12265 32412.419922 175.144073 57194.210938 176.070374 1999.540039 181.133362 87162.0 209.128387 1099249.5 223.283722 1739.699951 227.138824 474267.84375 228.160614 2490.139893 255.170074 67554.96875 273.122864 3146.219971 273.179321 9721.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016287933 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-12(6-7-14(18)21)16(23)20-13(17(24)25)8-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=YXZHMUGTAJNSTO-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287933 SCANS=8439 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287935 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-12(6-7-14(18)21)16(23)20-13(17(24)25)8-10(2)3/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=YXZHMUGTAJNSTO-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287935 SCANS=8440 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287937 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_203.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287937 SCANS=8441 52.279091 1288.869995 53.226799 1402.180054 56.050419 84110.148438 61.00843 2108.129883 61.011551 42236.429688 61.557419 1374.099976 66.342201 1336.02002 72.081642 2348.320068 73.656487 1395.609985 74.024368 8363.379883 74.060867 9292.25 82.527222 1558.880005 84.044991 6237.620117 84.081543 3880.129883 85.028999 4695.459961 87.026993 20955.779297 102.05542 69546.023438 104.053307 379100.9375 105.001129 1982.310059 105.037682 2429.899902 112.11245 3236.449951 129.138901 3230.939941 133.031891 438019.6875 138.102768 1921.829956 139.038696 2071.669922 140.03418 6345.759766 150.058411 824846.75 152.101395 3662.129883 158.044708 11726.019531 168.058777 6508.200195 173.682602 1424.410034 177.365616 1706.369995 186.070068 4522.089844 218.220612 1644.319946 220.473419 1808.030029 273.149658 2167.97998 307.089874 1943.319946 307.162354 2643.790039 307.2677 3456.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016287939 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-tryptophan (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-JKSUJKDBSA-N PUBMED=AP_203.mzML:scan:2000 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287939 SCANS=8442 57.061409 1545.800049 73.394127 1449.27002 88.112579 14663.240234 89.039253 3916.689941 92.049812 2620.919922 98.459572 1533.47998 100.076027 1658.420044 116.049606 5750.939941 118.06562 9518.969727 134.060028 3910.409912 141.283432 1344.640015 144.044388 83961.78125 144.081024 3578.719971 144.102173 1705.459961 149.046997 2070.840088 159.067902 2260.080078 160.075424 9601.639648 162.054886 12272.669922 162.091309 2110.169922 172.075378 13322.459961 179.39827 1702.449951 187.086746 3515.649902 188.034164 268462.84375 189.101959 4781.649902 200.071259 19831.460938 215.081604 33652.28125 216.065399 141067.875 232.096878 12650.030273 243.076202 12149.849609 258.124634 1908.819946 261.122986 6380.399902 287.175659 5131.299805 330.144196 33732.039062 330.18103 29872.740234 331.165619 7842.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016287941 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(19-15(22)8-7-12(3)21)16(23)20-13(17(24)25)6-4-5-9-18/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=YXLDYMPTMRMRLH-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287941 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287941 SCANS=8443 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287943 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(19-15(22)8-7-12(3)21)16(23)20-13(17(24)25)6-4-5-9-18/h11,13-14H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=YXLDYMPTMRMRLH-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287943 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287943 SCANS=8444 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287945 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_203.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287945 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287945 SCANS=8445 50.462582 1057.880005 54.723949 1157.319946 54.907688 1105.469971 57.026859 1072.839966 62.145229 1056.47998 65.14016 1102.77002 66.103081 1350.959961 67.76635 1240.420044 68.798157 1233.77002 69.034622 1368.26001 69.070732 11985.209961 84.045029 4431.169922 86.097076 314365.84375 112.039703 4074.840088 129.10994 1487.469971 129.138962 1696.089966 132.10202 337329.1875 140.024872 2128.030029 140.034134 10834.879883 156.756271 1641.030029 158.044785 23800.779297 185.61293 1352.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016287947 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=VUYWGCKJUNIHEM-GVXVVHGQSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287947 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287947 SCANS=8446 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016287950 PEPMASS=566.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-proline_L-glutamine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C32H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(37)35-26-21-22-28(35)31(38)34-27(32(39)40)24-25-29(33)36/h27-28H,2-26H2,1H3,(H2,33,36)(H,34,38)(H,39,40)/t27-,28-/m0/s1 INCHIAUX=NZPXOTIWACJNKE-NSOVKSMOSA-N PUBMED=AP_203.mzML:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287950 SCANS=8447 61.249088 1665.51001 61.51527 1946.410034 65.596222 1454.680054 72.081589 1890.719971 75.172501 1912.51001 83.412117 1805.060059 87.840286 1795.719971 90.977509 1855.540039 98.0606 5825.830078 105.069946 1907.900024 107.085991 5763.22998 109.101303 2191.909912 115.087021 20713.830078 116.070549 2499.840088 119.085663 3007.419922 133.101624 4713.740234 135.116608 3360.98999 136.149109 2157.189941 144.102066 7013.419922 145.101364 4018.800049 147.116577 2806.669922 158.962494 2653.959961 159.11705 2706.139893 160.92778 2010.880005 161.12944 8108.830078 171.11734 2581.030029 173.13208 3901.51001 175.148224 4330.790039 183.447937 1846.550049 187.147949 2932.159912 192.117722 1907.449951 197.13237 3373.330078 199.147583 4363.609863 201.163986 5312.02002 253.161209 2081.969971 265.196136 2519.689941 283.241547 10188.230469 307.242126 7512.359863 325.252014 10406.900391 413.352173 6166.240234 439.331268 42620.210938 457.344482 12068.700195 475.353088 29635.390625 485.371918 9927.070312 503.383545 10556.769531 521.393921 6212.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016287951 PEPMASS=323.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H26N2O4/c1-4-6-7-10-14(20)18-15(12(3)5-2)16(21)19-11-8-9-13(19)17(22)23/h1,12-13,15H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=RUFFPFREQXAFFG-YDHLFZDLSA-N PUBMED=AP_203.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287951 SCANS=8448 50.607029 1243.459961 50.768089 1427.98999 54.757839 1095.589966 67.263351 1280.910034 67.711746 1298.859985 69.929024 1196.900024 74.925423 1323.189941 91.054832 2584.969971 93.070152 4289.259766 100.076218 1864.180054 101.439201 1442.910034 102.463768 1496.839966 103.054443 3660.889893 114.962448 1444.619995 116.18203 1257.449951 121.064957 90552.789062 131.603638 1258.300049 138.09079 3832.850098 149.096832 2409.919922 164.070374 6208.25 165.053818 1582.599976 186.091003 6126.169922 193.086288 11134.330078 210.11171 5647.220215 220.132431 7173.370117 248.163971 5003.410156 264.123627 3139.169922 285.317932 1379.0 292.1539 78815.21875 338.221924 1694.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016287954 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_203.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287954 SCANS=8449 57.9412 1193.569946 60.27161 1116.599976 65.37249 1322.170044 67.785477 1152.51001 70.546638 1218.819946 77.748787 1128.359985 90.055283 2970.22998 91.054573 2073.310059 93.070389 2190.850098 103.054543 2564.76001 111.540916 1313.099976 121.065071 56608.980469 144.081009 3474.899902 149.096024 1898.030029 164.070541 28289.630859 192.101791 2617.199951 193.007507 1282.800049 193.085449 8391.490234 208.060455 4419.410156 236.091522 56962.0 242.166901 1619.310059 260.734131 1645.199951 268.263275 5371.910156 282.134491 1737.089966 313.320923 5380.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016287956 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_203.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287956 SCANS=8450 50.556839 1063.98999 60.1786 1192.040039 60.190022 1160.109985 69.071083 1314.540039 84.08152 2229.01001 86.097054 11576.860352 91.054527 5110.22998 95.04966 2015.660034 95.859154 1410.290039 106.623489 1668.699951 112.112694 2110.969971 119.0495 12363.209961 121.065277 1481.349976 123.044167 15881.230469 129.138687 2569.439941 132.102005 10267.929688 136.075821 56631.820312 136.472794 1332.060059 144.013519 5766.430176 147.043839 8713.549805 165.040817 2991.449951 165.054611 50508.78125 165.277573 1427.119995 182.081161 52457.039062 182.097183 3089.25 192.03241 2387.669922 199.06543 1337.199951 212.0755 2402.449951 214.092529 1631.410034 223.325317 1243.170044 240.232605 3831.850098 268.26358 5999.850098 330.547394 1562.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016287958 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-methionine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(24-26-39-2)30(36)34-28(31(37)38)22-20-21-25-32/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/b11-10-/t27-,28+/m1/s1 INCHIAUX=BYKDHKJFYPOPJR-OMFJZGPTSA-N PUBMED=AP_203.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287958 SCANS=8451 52.447189 1551.319946 52.679329 1536.030029 64.643127 1952.410034 66.775269 2094.159912 68.05043 3039.929932 75.031448 1767.880005 82.866989 1930.160034 83.060867 5775.97998 90.976639 2697.340088 92.546944 4482.609863 95.060928 134003.765625 100.999138 1852.459961 107.732094 1817.030029 112.087318 188146.046875 119.086143 2384.889893 133.101822 2731.320068 145.10112 3836.22998 147.116943 3348.100098 149.133469 2713.350098 159.092621 3101.800049 171.399902 1919.589966 173.132477 2612.419922 184.446243 2292.800049 187.148575 3559.209961 199.148987 1952.680054 201.16449 3147.25 247.058731 2520.330078 281.16275 3570.129883 388.906525 2137.570068 415.212891 2483.629883 418.322723 3642.399902 436.332581 31020.0 454.342712 58668.179688 465.104462 2087.110107 529.337646 5396.700195 552.413391 5761.169922 570.426331 284585.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016287960 PEPMASS=550.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H57N3O5/c1-4-5-6-13-18-24(33)19-14-11-9-7-8-10-12-15-21-26(34)31-25(20-16-17-22-30)28(35)32-27(23(2)3)29(36)37/h23-25,27,33H,4-22,30H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t24?,25-,27-/m0/s1 INCHIAUX=NVJNEPNGXOESEC-XICMLOBYSA-N PUBMED=AP_203.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287960 SCANS=8452 55.055222 2921.23999 62.783401 1579.920044 62.83493 1575.160034 63.318371 1904.75 68.426392 1806.670044 69.070457 2028.380005 70.065727 2402.379883 72.045052 5642.52002 72.081497 9538.209961 73.469223 1723.380005 74.024178 2126.949951 79.055199 2877.26001 81.070389 3261.709961 84.081291 3615.370117 88.442558 2070.26001 89.060173 3404.899902 93.070427 4094.23999 95.086166 3444.469971 98.060539 10027.790039 101.071503 2529.050049 102.055321 8378.990234 107.085701 1991.060059 109.101822 3130.830078 112.076393 3424.52002 113.071274 35507.160156 114.05468 3133.370117 114.808449 2132.879883 119.085297 3578.02002 120.080849 2798.120117 127.086647 8961.769531 129.102356 8078.240234 130.086563 11013.730469 135.116745 2867.689941 145.060928 5688.180176 155.117859 83092.382812 156.101669 3059.439941 172.143906 5539.379883 173.092072 7745.959961 198.123672 328852.25 199.107941 9660.370117 201.159073 4798.660156 224.200806 3261.76001 227.138794 34723.46875 230.168976 2223.580078 244.165329 53261.910156 273.180695 5184.5 273.795227 1863.849976 290.206299 2245.100098 308.2948 20104.089844 318.279114 41872.160156 332.293549 5209.700195 338.279266 2359.929932 392.334656 8356.389648 446.318909 2789.129883 448.336487 8954.530273 458.336182 5294.759766 504.377563 25228.259766 550.357971 10032.040039 550.626221 8482.370117 564.840942 2255.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016287962 PEPMASS=566.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-glutamine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(36)34-30(37)25-24-27(33)31(38)35-26-21-22-28(35)32(39)40/h27-28H,2-26,33H2,1H3,(H,39,40)(H,34,36,37)/t27-,28-/m0/s1 INCHIAUX=PRVVMWYDVSIIPH-NSOVKSMOSA-N PUBMED=AP_203.mzML:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287962 SCANS=8453 61.249088 1665.51001 61.51527 1946.410034 65.596222 1454.680054 72.081589 1890.719971 75.172501 1912.51001 83.412117 1805.060059 87.840286 1795.719971 90.977509 1855.540039 98.0606 5825.830078 105.069946 1907.900024 107.085991 5763.22998 109.101303 2191.909912 115.087021 20713.830078 116.070549 2499.840088 119.085663 3007.419922 133.101624 4713.740234 135.116608 3360.98999 136.149109 2157.189941 144.102066 7013.419922 145.101364 4018.800049 147.116577 2806.669922 158.962494 2653.959961 159.11705 2706.139893 160.92778 2010.880005 161.12944 8108.830078 171.11734 2581.030029 173.13208 3901.51001 175.148224 4330.790039 183.447937 1846.550049 187.147949 2932.159912 192.117722 1907.449951 197.13237 3373.330078 199.147583 4363.609863 201.163986 5312.02002 253.161209 2081.969971 265.196136 2519.689941 283.241547 10188.230469 307.242126 7512.359863 325.252014 10406.900391 413.352173 6166.240234 439.331268 42620.210938 457.344482 12068.700195 475.353088 29635.390625 485.371918 9927.070312 503.383545 10556.769531 521.393921 6212.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016287964 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_203.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287964 SCANS=8454 55.055191 1588.069946 56.014229 2509.530029 56.026402 1604.170044 67.055267 1747.640015 69.070702 34448.609375 70.065948 2990.590088 71.049927 82812.859375 74.024437 4364.899902 78.61557 1592.349976 81.034126 5136.399902 82.065842 17730.259766 84.081306 9797.299805 86.097076 18818.640625 87.583633 1705.569946 90.055489 6198.259766 90.977409 2288.23999 92.547752 2828.25 98.06057 49713.199219 99.044563 797150.6875 102.055367 24597.0 108.357063 1944.72998 110.06044 106769.351562 112.076057 101801.820312 116.494888 1759.410034 129.102371 395146.875 130.078033 1588.079956 130.086609 12290.120117 137.91272 1523.890015 138.127548 6539.810059 158.117477 17503.109375 166.12265 32412.419922 175.144073 57194.210938 176.070374 1999.540039 181.133362 87162.0 209.128387 1099249.5 223.283722 1739.699951 227.138824 474267.84375 228.160614 2490.139893 255.170074 67554.96875 273.122864 3146.219971 273.179321 9721.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016287966 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H24N2O4/c1-11(2)15(20-16(21)12(3)4)17(22)19-14(18(23)24)10-13-8-6-5-7-9-13/h5-9,11,14-15H,3,10H2,1-2,4H3,(H,19,22)(H,20,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=KRYREABJHMRUEJ-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:2171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287966 SCANS=8455 52.89233 1151.959961 57.070808 1428.540039 65.167511 1558.780029 70.557037 1288.130005 74.097092 5245.910156 97.773193 1866.859985 101.434479 1419.410034 101.441383 1316.040039 113.186813 1605.369995 132.081055 2301.580078 144.080719 5871.0 145.083557 2206.939941 159.068192 1746.400024 160.075546 27910.619141 188.106964 2390.0 220.096573 2200.300049 232.096863 52063.289062 249.123932 11736.099609 251.187225 1484.310059 262.475159 1418.349976 270.368073 1844.780029 327.460144 1558.089966 333.180603 2217.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016287968 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_203.mzML:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287968 SCANS=8456 51.087349 1260.689941 53.39473 1303.329956 63.56052 1303.579956 63.715099 1561.22998 67.404587 1565.380005 71.086281 2526.810059 72.081558 9054.94043 74.024353 1611.76001 75.562607 1344.369995 83.983803 1339.430054 89.060387 3623.209961 98.060539 2857.699951 102.055267 7874.879883 113.071243 15755.410156 116.070847 1990.930054 127.086693 6368.080078 130.086349 6925.290039 132.307983 1544.0 133.085892 4562.120117 141.841202 1722.640015 145.06102 6297.080078 155.104996 3064.939941 155.117813 63057.011719 170.153839 13740.040039 172.143875 4345.180176 173.092224 9139.160156 177.111755 1996.130005 189.101654 3062.47998 198.123657 121345.390625 227.138748 31924.449219 244.165421 40658.859375 252.205887 1685.930054 342.23877 44511.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016287970 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_203.mzML:scan:2284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287970 SCANS=8457 50.520691 1222.699951 58.238762 1234.26001 61.38414 1382.5 62.67308 1254.26001 65.230972 1287.030029 65.79393 1451.959961 71.086258 2148.929932 76.911552 1425.579956 88.965042 1371.27002 89.060181 6229.939941 91.780884 1487.339966 99.080856 4201.350098 102.055344 6405.779785 112.822182 1616.910034 113.072067 1639.869995 116.825104 1363.530029 130.086304 5367.680176 133.085968 5109.290039 138.137115 1458.410034 138.670151 1481.959961 139.670746 1580.040039 144.10231 2225.909912 155.117813 5657.810059 156.138458 2916.719971 159.656113 1437.51001 168.559189 1578.969971 177.112411 1763.609985 198.123795 33451.519531 216.449417 1664.25 238.375061 2066.030029 244.165161 7366.709961 253.191513 3020.080078 256.481781 1604.050049 290.20578 4847.669922 296.196411 26494.630859 308.91394 1728.069946 318.858582 1655.180054 342.237244 3264.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016287972 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_203.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287972 SCANS=8458 53.253601 1300.339966 71.086227 13719.919922 74.024437 2883.790039 75.287239 1549.459961 88.119728 1807.73999 89.060249 5903.049805 96.837196 1621.459961 98.060539 7045.629883 99.080856 11059.469727 100.112633 2262.22998 102.055367 19001.789062 112.11216 1884.209961 113.071213 31062.789062 114.05526 2054.350098 116.070686 4052.830078 127.08712 2847.169922 130.086319 19725.050781 133.085831 3296.98999 136.283768 1549.920044 136.527191 1529.109985 155.11792 39158.730469 156.102066 2697.919922 156.13826 64432.128906 177.111862 1805.160034 198.123566 303579.6875 199.107178 10935.459961 223.07782 1672.199951 227.138687 14961.269531 244.165176 46385.089844 245.266144 1868.910034 253.190872 2884.73999 273.18042 4931.259766 290.207306 18199.470703 296.196564 50487.078125 342.198334 2527.159912 342.238617 38220.039062 388.140167 6280.700195 388.273407 2118.860107 408.853271 1936.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016287974 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_203.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287974 SCANS=8459 52.279091 1288.869995 53.226799 1402.180054 56.050419 84110.148438 61.00843 2108.129883 61.011551 42236.429688 61.557419 1374.099976 66.342201 1336.02002 72.081642 2348.320068 73.656487 1395.609985 74.024368 8363.379883 74.060867 9292.25 82.527222 1558.880005 84.044991 6237.620117 84.081543 3880.129883 85.028999 4695.459961 87.026993 20955.779297 102.05542 69546.023438 104.053307 379100.9375 105.001129 1982.310059 105.037682 2429.899902 112.11245 3236.449951 129.138901 3230.939941 133.031891 438019.6875 138.102768 1921.829956 139.038696 2071.669922 140.03418 6345.759766 150.058411 824846.75 152.101395 3662.129883 158.044708 11726.019531 168.058777 6508.200195 173.682602 1424.410034 177.365616 1706.369995 186.070068 4522.089844 218.220612 1644.319946 220.473419 1808.030029 273.149658 2167.97998 307.089874 1943.319946 307.162354 2643.790039 307.2677 3456.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016287976 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_203.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287976 SCANS=8460 57.9412 1193.569946 60.27161 1116.599976 65.37249 1322.170044 67.785477 1152.51001 70.546638 1218.819946 77.748787 1128.359985 90.055283 2970.22998 91.054573 2073.310059 93.070389 2190.850098 103.054543 2564.76001 111.540916 1313.099976 121.065071 56608.980469 144.081009 3474.899902 149.096024 1898.030029 164.070541 28289.630859 192.101791 2617.199951 193.007507 1282.800049 193.085449 8391.490234 208.060455 4419.410156 236.091522 56962.0 242.166901 1619.310059 260.734131 1645.199951 268.263275 5371.910156 282.134491 1737.089966 313.320923 5380.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016287978 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_203.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287978 SCANS=8461 50.556839 1063.98999 60.1786 1192.040039 60.190022 1160.109985 69.071083 1314.540039 84.08152 2229.01001 86.097054 11576.860352 91.054527 5110.22998 95.04966 2015.660034 95.859154 1410.290039 106.623489 1668.699951 112.112694 2110.969971 119.0495 12363.209961 121.065277 1481.349976 123.044167 15881.230469 129.138687 2569.439941 132.102005 10267.929688 136.075821 56631.820312 136.472794 1332.060059 144.013519 5766.430176 147.043839 8713.549805 165.040817 2991.449951 165.054611 50508.78125 165.277573 1427.119995 182.081161 52457.039062 182.097183 3089.25 192.03241 2387.669922 199.06543 1337.199951 212.0755 2402.449951 214.092529 1631.410034 223.325317 1243.170044 240.232605 3831.850098 268.26358 5999.850098 330.547394 1562.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016287980 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-2-3-5-10-17(24)23-18(25)12-11-15(21)19(26)22-16(20(27)28)13-14-8-6-4-7-9-14/h4,6-9,15-16H,2-3,5,10-13,21H2,1H3,(H,22,26)(H,27,28)(H,23,24,25)/t15-,16-/m0/s1 INCHIAUX=MFSSWFGJWQSRQZ-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287980 SCANS=8462 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016287982 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)17-9-6-5-8-12(16)14(20)18-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=WAAVYRYUYXVWGQ-RAMGSTBQSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287982 SCANS=8463 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287985 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)18-12(7-5-6-8-16)14(20)17-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=PXFKBVPYSFTTON-RAMGSTBQSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287985 SCANS=8464 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016287987 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-17(21(28)29)13-11-12-15-22/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=CLPWTEAZYQMYJF-AOIWGVFYSA-N PUBMED=AP_203.mzML:scan:2903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287987 SCANS=8465 50.301708 1408.550049 54.953259 1279.069946 56.014111 1308.52002 57.06855 1351.079956 57.07074 15406.580078 57.77911 1377.920044 72.081306 2310.300049 74.024231 6772.700195 75.164124 1529.050049 77.926064 1471.839966 84.080688 1807.550049 92.553726 2337.47998 98.060791 8588.950195 101.071159 1711.290039 102.04882 3239.550049 102.055298 39371.601562 102.991119 1754.339966 109.101227 5598.950195 113.071213 18025.480469 116.070808 8026.490234 118.531067 1678.959961 119.085648 10387.139648 120.088921 7232.049805 121.064346 2226.060059 127.086678 5344.810059 127.111862 17953.189453 130.086365 39729.0 144.080658 3285.600098 144.10228 4810.339844 155.117844 34471.5 155.494949 1900.439941 160.07576 2437.169922 184.169662 19129.580078 198.123566 223157.921875 199.107727 3982.330078 201.160553 1810.349976 227.13884 12148.429688 244.165237 58404.171875 273.179932 2138.76001 281.222076 15362.299805 290.20694 28783.369141 324.227661 168059.5625 327.265106 2881.939941 348.155212 3572.699951 370.270111 31402.109375 416.314301 3056.459961 416.362946 7342.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016287989 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(18)7-5-6-10-19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=MHMBVOHEXMODBO-WHOFXGATSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287989 SCANS=8466 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287991 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(17(24)25)20-16(23)13(18)7-5-6-10-19-14(22)9-8-12(3)21/h11,13,15H,4-10,18H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=MHMBVOHEXMODBO-WHOFXGATSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287991 SCANS=8467 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287992 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=JOWHBSKHXAFPEI-WHOFXGATSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287992 SCANS=8468 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016287995 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-11(2)15(20-14(22)9-8-12(3)21)16(23)19-13(17(24)25)7-5-6-10-18/h11,13,15H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11-,13-,15-/m0/s1 INCHIAUX=JOWHBSKHXAFPEI-WHOFXGATSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287995 SCANS=8469 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016287997 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_203.mzML:scan:2208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287997 SCANS=8470 51.023972 10626.549805 51.20676 13566.730469 51.302029 12339.740234 53.039539 23495.359375 55.01881 19831.589844 56.24715 11340.589844 61.46236 11169.179688 63.023731 12977.259766 64.129189 15976.240234 68.745613 12280.55957 77.039619 62150.0 79.054779 24568.449219 88.15641 13741.799805 91.054787 656804.1875 93.070442 1558548.875 95.049629 217284.140625 103.054649 956758.25 105.044899 69553.382812 105.070297 29132.679688 107.049393 31527.570312 118.065063 39252.390625 119.049454 118730.039062 121.065048 21898626.0 135.044022 105069.34375 136.076462 32061.789062 146.060104 448983.125 147.04425 88602.648438 149.096146 1081694.125 163.063126 64305.890625 164.070526 9420350.0 165.054611 465924.6875 174.065842 21444.240234 174.090988 37475.179688 192.101791 858315.875 193.085922 2536891.5 208.06044 1631623.875 226.071533 84278.476562 236.091614 15174841.0 238.143936 22339.609375 254.101746 73931.039062 282.133331 315161.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016287999 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-lysine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-14(24)10-11-18(25)22-16(9-5-6-12-21)19(26)23-17(20(27)28)13-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-13,21H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=NHHGOZIDMMGTQX-IRXDYDNUSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016287999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016287999 SCANS=8471 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016288001 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_203.mzML:scan:2858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288001 SCANS=8472 51.417671 1254.329956 69.070686 5700.560059 69.846977 1578.22998 89.060188 9224.080078 92.554314 3146.669922 94.514954 1761.52002 98.984901 3378.550049 104.764252 1500.329956 116.049873 4607.379883 118.065262 3214.469971 128.049347 10060.669922 133.085938 7555.879883 134.059677 3141.98999 143.060471 10573.030273 144.044388 317978.84375 146.060043 27625.630859 156.536057 1617.089966 162.054565 12449.55957 171.055191 20118.140625 174.054947 21803.679688 174.992371 1872.579956 177.111984 2530.370117 182.170624 1759.27002 187.050156 65501.921875 197.777664 1961.23999 199.050095 614823.625 210.552597 1700.329956 217.060257 20418.039062 223.857254 1589.640015 240.231995 4702.509766 241.235504 19980.720703 255.112427 74691.578125 272.138367 11948.169922 298.118286 163800.34375 316.128052 7224.709961 336.6922 1675.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016288003 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_203.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288003 SCANS=8473 52.279091 1288.869995 53.226799 1402.180054 56.050419 84110.148438 61.00843 2108.129883 61.011551 42236.429688 61.557419 1374.099976 66.342201 1336.02002 72.081642 2348.320068 73.656487 1395.609985 74.024368 8363.379883 74.060867 9292.25 82.527222 1558.880005 84.044991 6237.620117 84.081543 3880.129883 85.028999 4695.459961 87.026993 20955.779297 102.05542 69546.023438 104.053307 379100.9375 105.001129 1982.310059 105.037682 2429.899902 112.11245 3236.449951 129.138901 3230.939941 133.031891 438019.6875 138.102768 1921.829956 139.038696 2071.669922 140.03418 6345.759766 150.058411 824846.75 152.101395 3662.129883 158.044708 11726.019531 168.058777 6508.200195 173.682602 1424.410034 177.365616 1706.369995 186.070068 4522.089844 218.220612 1644.319946 220.473419 1808.030029 273.149658 2167.97998 307.089874 1943.319946 307.162354 2643.790039 307.2677 3456.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016288005 PEPMASS=259.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O4/c1-5-6-7(2)10(15)13-8(3)11(16)14-9(4)12(17)18/h7-9H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t7?,8-,9-/m0/s1 INCHIAUX=FLWMKKKSRXGCEL-NPPUSCPJSA-N PUBMED=AP_203.mzML:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288005 SCANS=8474 51.005489 1063.069946 55.055099 1519.22998 59.14106 1255.699951 63.153061 1068.030029 63.20578 1110.670044 70.392754 1278.339966 71.04995 8124.799805 72.081329 2424.399902 82.065826 1851.349976 83.159782 1186.27002 86.676064 1205.22998 98.060623 33279.910156 99.044579 60069.011719 102.055359 2675.820068 110.060493 16638.779297 115.087044 16899.730469 116.070618 4455.720215 144.081131 10345.480469 144.101883 5754.310059 152.107025 16550.240234 161.128464 2871.590088 167.118088 13572.719727 171.11261 3272.879883 195.112915 213480.4375 213.123444 42820.238281 241.102921 17188.75 241.124878 1865.969971 241.133118 1810.619995 241.154541 15848.169922 241.177139 2233.310059 259.086121 1913.5 259.113708 39135.648438 259.141815 1412.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016288007 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288007 SCANS=8475 51.024071 3791.25 77.039726 7269.459961 79.054779 12254.0 91.054649 19661.630859 92.547546 3846.02002 93.070488 26452.470703 95.049606 7369.200195 100.841454 2313.439941 103.054657 166472.453125 107.049561 49435.890625 107.635681 2201.530029 120.081047 3703070.25 121.064949 3057.02002 131.049194 104338.6875 148.075439 3990.72998 149.059738 105182.796875 164.920868 4242.160156 166.086258 1957951.125 167.070053 2163.0 211.532288 2128.070068 292.958832 1925.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016288009 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288009 SCANS=8476 52.017311 1389.51001 81.95826 1284.199951 108.115883 1307.189941 120.081306 2310.310059 160.075958 4171.910156 188.068176 169212.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016288011 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,19)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=RUELIHTUNQLDPG-OBGXAZDVSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288011 SCANS=8477 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016288013 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_203.mzML:scan:1982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288013 SCANS=8478 51.0341 1586.52002 51.576691 1253.900024 53.039471 4654.919922 55.018768 1820.540039 55.42057 1643.819946 55.787449 1475.25 67.055077 3008.340088 69.070587 5850.319824 74.929337 1631.650024 77.039169 3857.870117 91.054817 69078.34375 92.554527 3460.899902 93.070442 152248.1875 95.04969 36457.070312 103.054657 104583.757812 105.044983 10028.969727 105.070221 3040.300049 112.076057 56163.539062 115.829323 1704.579956 118.039284 1532.25 119.049294 2311.969971 121.065041 1285025.75 141.642242 2069.850098 149.096191 34787.710938 164.070038 10516.360352 193.085968 74830.617188 201.551941 1964.599976 210.112442 12069.629883 223.737457 1832.790039 232.133148 55484.71875 242.018631 1938.319946 260.16452 7479.279785 276.12323 16869.189453 304.154083 849046.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288015 PEPMASS=347.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)21-10-6-9-16(21)18(23)20-15(19(24)25)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=VUGKJOFIKFBRKZ-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:1997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288015 SCANS=8479 54.476971 1277.27002 55.25898 1208.569946 64.408897 1310.47998 79.379044 1333.5 80.948334 3272.73999 91.054741 3714.5 93.070419 8105.310059 95.049477 1586.859985 103.054619 5026.330078 112.076134 2572.629883 114.323578 1409.290039 121.065033 91164.296875 149.095734 3119.179932 193.086243 6811.149902 210.110672 1635.839966 232.133652 2996.72998 304.154083 79441.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016288017 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288017 SCANS=8480 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288019 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288019 SCANS=8481 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288021 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288021 SCANS=8482 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016288024 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288024 SCANS=8483 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016288026 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288026 SCANS=8484 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288028 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288028 SCANS=8485 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288030 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288030 SCANS=8486 57.9412 1193.569946 60.27161 1116.599976 65.37249 1322.170044 67.785477 1152.51001 70.546638 1218.819946 77.748787 1128.359985 90.055283 2970.22998 91.054573 2073.310059 93.070389 2190.850098 103.054543 2564.76001 111.540916 1313.099976 121.065071 56608.980469 144.081009 3474.899902 149.096024 1898.030029 164.070541 28289.630859 192.101791 2617.199951 193.007507 1282.800049 193.085449 8391.490234 208.060455 4419.410156 236.091522 56962.0 242.166901 1619.310059 260.734131 1645.199951 268.263275 5371.910156 282.134491 1737.089966 313.320923 5380.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016288032 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288032 SCANS=8487 50.556839 1063.98999 60.1786 1192.040039 60.190022 1160.109985 69.071083 1314.540039 84.08152 2229.01001 86.097054 11576.860352 91.054527 5110.22998 95.04966 2015.660034 95.859154 1410.290039 106.623489 1668.699951 112.112694 2110.969971 119.0495 12363.209961 121.065277 1481.349976 123.044167 15881.230469 129.138687 2569.439941 132.102005 10267.929688 136.075821 56631.820312 136.472794 1332.060059 144.013519 5766.430176 147.043839 8713.549805 165.040817 2991.449951 165.054611 50508.78125 165.277573 1427.119995 182.081161 52457.039062 182.097183 3089.25 192.03241 2387.669922 199.06543 1337.199951 212.0755 2402.449951 214.092529 1631.410034 223.325317 1243.170044 240.232605 3831.850098 268.26358 5999.850098 330.547394 1562.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016288034 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288034 SCANS=8488 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016288036 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288036 SCANS=8489 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288038 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288038 SCANS=8490 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288040 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-14(21)7-6-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=GUYRCXGIGXWBIM-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288040 SCANS=8491 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016288042 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-14(21)7-6-12(18)17(24)25/h10-13H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t11?,12-,13-/m0/s1 INCHIAUX=GUYRCXGIGXWBIM-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288042 SCANS=8492 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016288044 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288044 SCANS=8493 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288046 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288046 SCANS=8494 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288049 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12+,15-/m1/s1 INCHIAUX=YXDKJVKTKKYNEP-TYNCELHUSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288049 SCANS=8495 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016288051 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-14(22)20-15(11(3)5-2)16(23)19-12(17(24)25)9-10-13(18)21/h11-12,15H,4-10H2,1-3H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t11-,12+,15-/m1/s1 INCHIAUX=YXDKJVKTKKYNEP-TYNCELHUSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288051 SCANS=8496 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016288053 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288053 SCANS=8497 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016288055 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288055 SCANS=8498 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016288057 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_203.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288057 SCANS=8499 57.070728 2254.409912 62.423679 1220.619995 70.065514 1516.060059 71.605118 1121.839966 72.081429 6491.669922 74.024757 6616.910156 82.407784 1212.569946 84.081497 3018.340088 85.065521 3863.080078 89.105171 1259.400024 95.06076 5690.100098 96.064217 1703.530029 97.627808 1560.670044 102.055412 31755.070312 113.071457 2717.320068 114.055321 1837.400024 114.092018 2041.670044 116.070869 2960.26001 130.065002 2080.320068 130.086426 28841.529297 142.086411 4334.529785 144.101929 1735.640015 148.07576 1960.619995 149.078949 2338.199951 150.511703 1382.339966 155.117935 31125.900391 156.138214 22281.720703 160.075165 2740.22998 162.091675 2011.369995 163.094482 2130.0 170.059967 2296.959961 172.144379 13979.700195 185.070892 1973.420044 187.086639 12202.69043 187.143982 8492.669922 190.086929 2141.389893 191.089737 3533.590088 201.160583 3596.120117 209.110977 3372.469971 213.102081 2347.290039 256.201416 11527.330078 284.158417 2364.379883 302.113678 3239.050049 302.148315 23921.509766 302.243652 93614.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016288059 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-14(18(25)26)10-8-9-12-19/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=GJFYLIYFJWNTEO-YCPHGPKFSA-N PUBMED=AP_203.mzML:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288059 SCANS=8500 58.287411 1141.050049 60.28352 1562.680054 60.927101 1235.449951 66.22612 1430.25 72.081551 2800.649902 77.924507 1310.349976 85.065514 1454.880005 102.055649 3354.070068 113.071091 6715.339844 127.087303 1805.77002 130.086548 2002.869995 141.690506 1528.930054 142.123337 2000.219971 145.060867 2814.919922 154.911835 1598.050049 155.117828 26406.039062 156.138123 4477.120117 169.912918 1572.180054 172.144455 2476.73999 198.123779 55674.539062 214.331543 1666.160034 227.138809 14969.360352 244.165787 20542.740234 272.918701 1841.530029 328.222351 21163.910156 338.716187 1627.050049 388.793152 1873.719971 393.309448 1660.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016288061 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_203.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288061 SCANS=8501 50.87233 1153.170044 51.353531 1369.75 51.8433 1032.390015 53.929371 1352.800049 57.048729 1167.349976 70.06591 134196.65625 74.024323 2428.889893 74.097397 1389.339966 84.152657 1330.280029 86.097076 4469.810059 86.101967 1202.449951 90.05542 6521.890137 91.059158 1199.119995 93.142227 1488.599976 112.11264 3766.649902 116.070923 608528.9375 118.086746 2412.899902 122.027107 5645.399902 130.065567 2332.790039 138.101593 2203.219971 151.983536 5625.5 152.053116 1539.280029 172.043274 1571.599976 222.029999 1776.579956 232.026337 1697.579956 248.397186 1451.410034 273.161285 2391.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016288063 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-3-4-5-6-7-8-9-10-11-12-16-20(27)22(29)26-19(15-13-14-17-24)21(28)25-18(2)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=RTVTXFPCQBYMFH-NFBCFJMWSA-N PUBMED=AP_203.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288063 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288063 SCANS=8502 63.493221 1577.119995 64.004829 1430.569946 71.08625 4123.819824 81.07045 3550.73999 84.24511 1685.73999 86.097023 4690.720215 88.112717 47874.640625 93.070419 5177.459961 95.086113 4911.790039 97.065392 4281.640137 105.070152 5497.850098 107.085602 5805.959961 109.101967 2720.360107 117.070732 1862.77002 119.086037 8578.030273 121.10125 4338.100098 126.722527 1792.060059 129.070175 2015.23999 131.085632 4911.22998 133.10141 7199.100098 135.080154 4486.299805 135.116516 7014.25 142.900742 1752.949951 143.085876 3646.060059 144.080872 5138.75 145.100922 5517.700195 147.116608 3888.959961 149.096664 1771.069946 155.085526 2841.560059 155.117737 6288.910156 156.121765 3156.860107 156.138611 2961.669922 157.101669 8410.599609 159.116486 8627.320312 161.096085 5162.589844 161.132538 4455.339844 166.15834 9611.200195 169.101395 7629.259766 171.11676 18032.869141 173.095963 2440.129883 173.131989 2631.01001 175.111618 3201.120117 181.101212 3222.320068 183.116623 4818.25 185.132065 14498.370117 186.09166 5039.040039 187.147629 4491.620117 195.117111 5430.350098 197.132675 7827.310059 198.123413 4159.620117 199.127625 3212.320068 199.147446 2369.110107 200.128403 2043.650024 209.132416 4098.850098 211.147919 4997.459961 213.127319 4435.100098 213.163025 4165.600098 215.143082 2409.379883 215.179291 2457.360107 221.133286 2052.060059 223.148026 5135.140137 225.163025 10485.80957 227.142365 2396.780029 235.146225 2314.959961 237.1642 3439.02002 239.142746 4402.080078 243.173935 3678.100098 247.149414 2108.27002 248.200409 3008.179932 251.179749 4205.200195 257.15274 3549.889893 269.224487 1933.349976 277.195038 26464.259766 279.210449 66886.273438 293.22583 4305.540039 297.220398 16882.119141 303.210266 7146.350098 310.817963 1902.420044 315.231567 7511.790039 321.220673 23818.789062 326.246735 2127.219971 339.231506 55241.261719 357.241852 21115.839844 382.350311 2117.040039 388.473511 1934.380005 403.196594 2238.419922 408.325958 103166.796875 426.33606 41279.058594 444.285034 3948.060059 444.34787 57020.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016288065 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C25H48N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(28)26-21(4)24(29)27-22(25(30)31)19-20(2)3/h20-22H,5-19H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t21-,22-/m0/s1 INCHIAUX=FPTAMEZQKQEHNJ-VXKWHMMOSA-N PUBMED=AP_203.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288065 SCANS=8503 51.66885 1256.26001 55.05513 1683.670044 64.175827 1519.439941 67.055107 3617.540039 69.070663 3248.889893 69.607147 1777.310059 72.08139 6857.009766 73.894287 1631.800049 79.054817 1714.390015 81.070686 9602.80957 83.086037 2575.439941 86.097153 5431.850098 88.11264 2185.560059 90.977074 4774.330078 91.054688 2247.679932 93.070168 2084.48999 95.085808 11114.200195 98.060593 25601.789062 107.085938 2252.5 109.101463 5990.910156 115.078682 3307.149902 115.086861 65919.703125 116.040909 1778.030029 119.085411 2599.02002 121.101257 4620.569824 123.117241 4330.950195 129.10228 2128.280029 132.081207 2314.530029 133.101303 4672.080078 137.095718 1724.089966 137.646057 1703.189941 144.08078 25157.039062 144.102173 2414.300049 145.083694 11761.80957 147.116852 3092.139893 149.02298 2192.090088 149.132446 2052.040039 158.964157 3800.449951 160.062607 3768.830078 160.075562 49988.421875 161.10762 2273.469971 161.130142 2383.709961 172.169754 2530.409912 173.619278 1638.790039 177.102692 2839.860107 211.143112 2067.120117 211.82756 1728.319946 228.231934 3638.27002 238.217316 1720.060059 245.226166 5203.459961 263.236359 4924.339844 274.871002 1802.540039 292.250946 1700.52002 334.309967 2066.879883 349.321594 3505.139893 351.336731 4139.890137 359.305054 5727.700195 377.315796 106207.421875 396.419373 28540.009766 424.321106 2329.840088 441.316284 43704.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016288067 PEPMASS=566.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-glutamine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H59N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(37)34-27(24-25-29(33)36)31(38)35-26-21-22-28(35)32(39)40/h27-28H,2-26H2,1H3,(H2,33,36)(H,34,37)(H,39,40)/t27-,28-/m0/s1 INCHIAUX=JVZMGMJHHYBLCL-NSOVKSMOSA-N PUBMED=AP_203.mzML:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288067 SCANS=8504 61.249088 1665.51001 61.51527 1946.410034 65.596222 1454.680054 72.081589 1890.719971 75.172501 1912.51001 83.412117 1805.060059 87.840286 1795.719971 90.977509 1855.540039 98.0606 5825.830078 105.069946 1907.900024 107.085991 5763.22998 109.101303 2191.909912 115.087021 20713.830078 116.070549 2499.840088 119.085663 3007.419922 133.101624 4713.740234 135.116608 3360.98999 136.149109 2157.189941 144.102066 7013.419922 145.101364 4018.800049 147.116577 2806.669922 158.962494 2653.959961 159.11705 2706.139893 160.92778 2010.880005 161.12944 8108.830078 171.11734 2581.030029 173.13208 3901.51001 175.148224 4330.790039 183.447937 1846.550049 187.147949 2932.159912 192.117722 1907.449951 197.13237 3373.330078 199.147583 4363.609863 201.163986 5312.02002 253.161209 2081.969971 265.196136 2519.689941 283.241547 10188.230469 307.242126 7512.359863 325.252014 10406.900391 413.352173 6166.240234 439.331268 42620.210938 457.344482 12068.700195 475.353088 29635.390625 485.371918 9927.070312 503.383545 10556.769531 521.393921 6212.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016288069 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288069 SCANS=8505 51.087349 1260.689941 53.39473 1303.329956 63.56052 1303.579956 63.715099 1561.22998 67.404587 1565.380005 71.086281 2526.810059 72.081558 9054.94043 74.024353 1611.76001 75.562607 1344.369995 83.983803 1339.430054 89.060387 3623.209961 98.060539 2857.699951 102.055267 7874.879883 113.071243 15755.410156 116.070847 1990.930054 127.086693 6368.080078 130.086349 6925.290039 132.307983 1544.0 133.085892 4562.120117 141.841202 1722.640015 145.06102 6297.080078 155.104996 3064.939941 155.117813 63057.011719 170.153839 13740.040039 172.143875 4345.180176 173.092224 9139.160156 177.111755 1996.130005 189.101654 3062.47998 198.123657 121345.390625 227.138748 31924.449219 244.165421 40658.859375 252.205887 1685.930054 342.23877 44511.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016288071 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288071 SCANS=8506 50.520691 1222.699951 58.238762 1234.26001 61.38414 1382.5 62.67308 1254.26001 65.230972 1287.030029 65.79393 1451.959961 71.086258 2148.929932 76.911552 1425.579956 88.965042 1371.27002 89.060181 6229.939941 91.780884 1487.339966 99.080856 4201.350098 102.055344 6405.779785 112.822182 1616.910034 113.072067 1639.869995 116.825104 1363.530029 130.086304 5367.680176 133.085968 5109.290039 138.137115 1458.410034 138.670151 1481.959961 139.670746 1580.040039 144.10231 2225.909912 155.117813 5657.810059 156.138458 2916.719971 159.656113 1437.51001 168.559189 1578.969971 177.112411 1763.609985 198.123795 33451.519531 216.449417 1664.25 238.375061 2066.030029 244.165161 7366.709961 253.191513 3020.080078 256.481781 1604.050049 290.20578 4847.669922 296.196411 26494.630859 308.91394 1728.069946 318.858582 1655.180054 342.237244 3264.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016288073 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288073 SCANS=8507 53.253601 1300.339966 71.086227 13719.919922 74.024437 2883.790039 75.287239 1549.459961 88.119728 1807.73999 89.060249 5903.049805 96.837196 1621.459961 98.060539 7045.629883 99.080856 11059.469727 100.112633 2262.22998 102.055367 19001.789062 112.11216 1884.209961 113.071213 31062.789062 114.05526 2054.350098 116.070686 4052.830078 127.08712 2847.169922 130.086319 19725.050781 133.085831 3296.98999 136.283768 1549.920044 136.527191 1529.109985 155.11792 39158.730469 156.102066 2697.919922 156.13826 64432.128906 177.111862 1805.160034 198.123566 303579.6875 199.107178 10935.459961 223.07782 1672.199951 227.138687 14961.269531 244.165176 46385.089844 245.266144 1868.910034 253.190872 2884.73999 273.18042 4931.259766 290.207306 18199.470703 296.196564 50487.078125 342.198334 2527.159912 342.238617 38220.039062 388.140167 6280.700195 388.273407 2118.860107 408.853271 1936.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016288076 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_203.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288076 SCANS=8508 55.055191 1588.069946 56.014229 2509.530029 56.026402 1604.170044 67.055267 1747.640015 69.070702 34448.609375 70.065948 2990.590088 71.049927 82812.859375 74.024437 4364.899902 78.61557 1592.349976 81.034126 5136.399902 82.065842 17730.259766 84.081306 9797.299805 86.097076 18818.640625 87.583633 1705.569946 90.055489 6198.259766 90.977409 2288.23999 92.547752 2828.25 98.06057 49713.199219 99.044563 797150.6875 102.055367 24597.0 108.357063 1944.72998 110.06044 106769.351562 112.076057 101801.820312 116.494888 1759.410034 129.102371 395146.875 130.078033 1588.079956 130.086609 12290.120117 137.91272 1523.890015 138.127548 6539.810059 158.117477 17503.109375 166.12265 32412.419922 175.144073 57194.210938 176.070374 1999.540039 181.133362 87162.0 209.128387 1099249.5 223.283722 1739.699951 227.138824 474267.84375 228.160614 2490.139893 255.170074 67554.96875 273.122864 3146.219971 273.179321 9721.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016288078 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288078 SCANS=8509 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288080 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288080 SCANS=8510 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288082 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-7-8-9-10-11-15(23)21-16(24)12-14(20)18(25)22-17(13(2)3)19(26)27/h13-14,17H,4-12,20H2,1-3H3,(H,22,25)(H,26,27)(H,21,23,24)/t14-,17-/m0/s1 INCHIAUX=JBMLXZOOUWMHIT-YOEHRIQHSA-N PUBMED=AP_203.mzML:scan:2050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288082 SCANS=8511 55.01862 6395.870117 60.271191 1126.469971 60.96759 1350.77002 83.956711 1337.599976 97.065239 23906.839844 102.055382 2628.030029 107.407066 1348.619995 110.831238 1464.72998 130.086136 3246.330078 144.10202 1938.390015 179.125839 1738.119995 198.123932 12535.950195 240.167435 1743.97998 244.165863 3629.850098 251.175812 2181.659912 294.181152 50275.320312 340.223114 4922.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016288084 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)18-11(2)14(20)17-10-7-6-8-12(16)15(21)22/h11-12H,3-10,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JRONJILSRWGHBL-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288084 SCANS=8512 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016288086 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)16-11(8-9(2)3)14(19)17-13(10(4)5)15(20)21/h9-11,13H,8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=SBBZBRWEJKMVIX-AAEUAGOBSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288086 SCANS=8513 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016288088 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)16-11(4)14(19)17-12(15(20)21)9-10(2)3/h1,10-12H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=RYHFYDKXPVWJNR-RYUDHWBXSA-N PUBMED=AP_203.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288088 SCANS=8514 64.490517 1256.670044 74.680702 1343.73999 108.813316 1230.800049 111.318893 1196.650024 121.065033 35789.519531 138.091034 3424.110107 148.963791 1417.160034 149.095963 2781.830078 176.937943 1564.280029 180.102463 3111.310059 182.081146 2162.5 193.085953 7352.720215 204.932922 2148.5 208.133713 6450.52002 210.11264 8601.459961 224.092789 7066.839844 232.926834 3313.110107 250.938019 5177.27002 252.12294 37815.960938 256.262878 1696.150024 263.114655 10588.389648 297.124847 2218.719971 297.158356 9373.900391 297.241028 2111.090088 300.223938 1444.310059 317.149109 1434.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016288090 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)20-15(22)9-8-12(18)16(23)19-13(17(24)25)10-11(2)3/h11-13H,4-10,18H2,1-3H3,(H,19,23)(H,24,25)(H,20,21,22)/t12-,13-/m0/s1 INCHIAUX=HZESAVNVORXZKW-STQMWFEESA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288090 SCANS=8515 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016288092 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-14(21)20-15(22)9-8-12(18)16(23)19-13(17(24)25)10-11(2)3/h11-13H,4-10,18H2,1-3H3,(H,19,23)(H,24,25)(H,20,21,22)/t12-,13-/m0/s1 INCHIAUX=HZESAVNVORXZKW-STQMWFEESA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288092 SCANS=8516 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016288094 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-arginine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)18-10(7-24)12(21)19-14(16)17-5-3-4-9(15)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H,18,20)(H,22,23)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=JYFKROQHHGVVTR-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288094 SCANS=8517 51.007118 1347.130005 54.117859 1421.839966 55.05518 22122.439453 56.014221 2998.530029 56.050308 1535.170044 61.6651 1636.550049 65.870117 1844.209961 67.38131 1434.300049 69.034317 8149.310059 70.06591 9091.379883 71.284767 1556.939941 72.081497 3796.73999 74.024323 17315.240234 77.008507 1864.76001 80.935806 1757.5 84.081444 11763.759766 86.778374 2041.800049 88.874313 1555.349976 92.547333 4361.850098 96.842247 1725.300049 98.060539 372090.03125 101.071373 7541.129883 102.055367 63802.089844 110.096947 2475.840088 110.145691 1941.599976 112.112556 2470.22998 113.071274 57108.671875 114.055138 6477.029785 116.070992 11690.549805 127.086693 11301.900391 128.070923 10612.570312 130.06543 17315.300781 130.086319 48708.878906 132.080856 6770.870117 141.223358 1734.48999 144.081131 9820.530273 144.101898 17832.369141 145.060867 2420.870117 153.101868 5070.720215 154.134003 5405.209961 155.070053 2403.77002 155.104935 3143.209961 155.117783 73350.382812 156.102219 8294.209961 158.096481 6878.410156 160.075623 156078.234375 167.073135 2276.030029 168.067261 2721.060059 168.08049 16202.660156 177.101898 11310.610352 180.113022 5660.72998 181.096893 2332.639893 186.091263 143640.90625 198.104385 2154.149902 198.123642 208993.59375 199.107834 26738.599609 224.102829 216945.640625 226.154785 20275.349609 227.117554 3317.97998 227.138687 37776.800781 232.076569 2509.850098 242.113251 80536.890625 252.136536 1925.77002 270.144592 716071.1875 316.186829 26243.539062 362.183929 2156.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016288097 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_203.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288097 SCANS=8518 51.250832 1416.599976 52.400558 1583.829956 55.05275 2008.609985 55.05513 29388.630859 57.070782 104441.359375 59.049801 5161.399902 61.849579 1522.810059 67.320061 1559.839966 80.367073 1807.180054 83.086189 49353.539062 88.112823 2728.350098 89.05999 1731.569946 92.547417 3786.47998 98.984627 50154.699219 101.09655 102878.296875 107.085953 1802.689941 116.070969 3274.719971 116.994957 4231.25 125.000221 18224.449219 142.122665 7271.629883 143.010422 56398.339844 144.080841 42131.171875 187.086868 2204.610107 199.072937 290318.40625 200.054138 2217.25 225.088867 5827.310059 243.098907 7670.370117 247.144485 4555.660156 273.142761 2344.149902 299.161346 64785.160156 399.24826 5969.819824 399.428223 8625.339844 404.103241 1693.800049 413.127502 1769.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016288099 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_203.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288099 SCANS=8519 51.250832 1416.599976 52.400558 1583.829956 55.05275 2008.609985 55.05513 29388.630859 57.070782 104441.359375 59.049801 5161.399902 61.849579 1522.810059 67.320061 1559.839966 80.367073 1807.180054 83.086189 49353.539062 88.112823 2728.350098 89.05999 1731.569946 92.547417 3786.47998 98.984627 50154.699219 101.09655 102878.296875 107.085953 1802.689941 116.070969 3274.719971 116.994957 4231.25 125.000221 18224.449219 142.122665 7271.629883 143.010422 56398.339844 144.080841 42131.171875 187.086868 2204.610107 199.072937 290318.40625 200.054138 2217.25 225.088867 5827.310059 243.098907 7670.370117 247.144485 4555.660156 273.142761 2344.149902 299.161346 64785.160156 399.24826 5969.819824 399.428223 8625.339844 404.103241 1693.800049 413.127502 1769.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016288101 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-valine_L-asparagine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)NC(=O)C[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-7-8-9-10-11-15(23)21-17(13(2)3)18(25)22-16(24)12-14(20)19(26)27/h13-14,17H,4-12,20H2,1-3H3,(H,21,23)(H,26,27)(H,22,24,25)/t14-,17-/m0/s1 INCHIAUX=JJRUUOFABJPMFN-YOEHRIQHSA-N PUBMED=AP_203.mzML:scan:2050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288101 SCANS=8520 55.01862 6395.870117 60.271191 1126.469971 60.96759 1350.77002 83.956711 1337.599976 97.065239 23906.839844 102.055382 2628.030029 107.407066 1348.619995 110.831238 1464.72998 130.086136 3246.330078 144.10202 1938.390015 179.125839 1738.119995 198.123932 12535.950195 240.167435 1743.97998 244.165863 3629.850098 251.175812 2181.659912 294.181152 50275.320312 340.223114 4922.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016288103 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288103 SCANS=8521 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288105 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288105 SCANS=8522 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288107 PEPMASS=533.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-isoleucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H52N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(35)33-29(24(3)5-2)30(36)32-27(31(37)38)23-25-19-21-26(34)22-20-25/h19-22,24,27,29,34H,4-18,23H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,27-,29-/m0/s1 INCHIAUX=ZOCRVVNAQOWCOH-KMDNEMHUSA-N PUBMED=AP_203.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288107 SCANS=8523 50.475262 1640.920044 64.386963 1573.640015 69.070549 7908.649902 77.692123 1831.23999 81.070297 3234.76001 83.086327 2663.350098 86.096893 4450.490234 93.070129 3082.540039 95.086113 5150.290039 102.05529 3896.860107 105.07032 3589.610107 107.085541 3946.110107 107.85083 2084.790039 109.101349 4342.069824 112.076073 15929.320312 114.544121 1763.859985 119.085426 3626.72998 121.101212 2867.149902 129.070816 2108.800049 129.102386 77598.046875 131.085236 4566.629883 133.101212 3548.179932 135.116928 3162.580078 143.085617 4060.070068 144.080093 2422.530029 145.101151 6664.919922 147.117416 3881.840088 155.085388 6214.540039 157.100311 3094.870117 158.116745 3872.320068 159.117004 6155.810059 161.132019 3908.790039 166.895523 1773.119995 169.101028 3807.51001 171.117126 4151.319824 173.132629 4123.700195 175.144135 21639.740234 181.100937 5319.060059 183.116531 2945.610107 185.13179 5020.919922 195.116898 3590.48999 197.132065 5393.52002 199.147629 7558.819824 209.133072 2625.360107 211.147491 6064.959961 213.127014 2996.439941 213.162994 3900.909912 215.141586 4217.509766 221.13324 2627.550049 225.162781 3615.580078 227.179108 3018.540039 237.162888 3741.709961 247.448639 2037.219971 263.179169 7080.810059 281.225677 11225.639648 295.24054 2743.27002 297.221649 2628.320068 299.236206 7798.649902 305.226318 6405.899902 323.236786 14931.339844 341.247864 7246.649902 443.359802 4432.25 451.330505 10053.139648 469.342041 67077.976562 487.353455 88946.296875 533.307861 2923.810059 533.393616 6458.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016288109 PEPMASS=374.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H35N3O5/c1-3-4-5-6-7-11-15(23)21-16(13(2)22)17(24)20-12-9-8-10-14(19)18(25)26/h13-14,16,22H,3-12,19H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t13-,14+,16+/m1/s1 INCHIAUX=RSLKJEIKICVMPI-YCPHGPKFSA-N PUBMED=AP_203.mzML:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288109 SCANS=8524 58.287411 1141.050049 60.28352 1562.680054 60.927101 1235.449951 66.22612 1430.25 72.081551 2800.649902 77.924507 1310.349976 85.065514 1454.880005 102.055649 3354.070068 113.071091 6715.339844 127.087303 1805.77002 130.086548 2002.869995 141.690506 1528.930054 142.123337 2000.219971 145.060867 2814.919922 154.911835 1598.050049 155.117828 26406.039062 156.138123 4477.120117 169.912918 1572.180054 172.144455 2476.73999 198.123779 55674.539062 214.331543 1666.160034 227.138809 14969.360352 244.165787 20542.740234 272.918701 1841.530029 328.222351 21163.910156 338.716187 1627.050049 388.793152 1873.719971 393.309448 1660.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016288111 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-methionine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)34-28(24-26-39-2)30(36)33-25-21-20-22-27(32)31(37)38/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)/b11-10-/t27-,28+/m0/s1 INCHIAUX=NMMZRUXCGRSKEH-PZDPUZGCSA-N PUBMED=AP_203.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288111 SCANS=8525 52.447189 1551.319946 52.679329 1536.030029 64.643127 1952.410034 66.775269 2094.159912 68.05043 3039.929932 75.031448 1767.880005 82.866989 1930.160034 83.060867 5775.97998 90.976639 2697.340088 92.546944 4482.609863 95.060928 134003.765625 100.999138 1852.459961 107.732094 1817.030029 112.087318 188146.046875 119.086143 2384.889893 133.101822 2731.320068 145.10112 3836.22998 147.116943 3348.100098 149.133469 2713.350098 159.092621 3101.800049 171.399902 1919.589966 173.132477 2612.419922 184.446243 2292.800049 187.148575 3559.209961 199.148987 1952.680054 201.16449 3147.25 247.058731 2520.330078 281.16275 3570.129883 388.906525 2137.570068 415.212891 2483.629883 418.322723 3642.399902 436.332581 31020.0 454.342712 58668.179688 465.104462 2087.110107 529.337646 5396.700195 552.413391 5761.169922 570.426331 284585.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016288113 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288113 SCANS=8526 51.024071 3791.25 77.039726 7269.459961 79.054779 12254.0 91.054649 19661.630859 92.547546 3846.02002 93.070488 26452.470703 95.049606 7369.200195 100.841454 2313.439941 103.054657 166472.453125 107.049561 49435.890625 107.635681 2201.530029 120.081047 3703070.25 121.064949 3057.02002 131.049194 104338.6875 148.075439 3990.72998 149.059738 105182.796875 164.920868 4242.160156 166.086258 1957951.125 167.070053 2163.0 211.532288 2128.070068 292.958832 1925.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016288115 PEPMASS=353.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288115 SCANS=8527 52.017311 1389.51001 81.95826 1284.199951 108.115883 1307.189941 120.081306 2310.310059 160.075958 4171.910156 188.068176 169212.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016288117 PEPMASS=550.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-valine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C INCHI=InChI=1S/C29H57N3O5/c1-4-5-6-13-18-24(33)19-14-11-9-7-8-10-12-15-21-26(34)32-27(23(2)3)28(35)31-25(29(36)37)20-16-17-22-30/h23-25,27,33H,4-22,30H2,1-3H3,(H,31,35)(H,32,34)(H,36,37)/t24?,25-,27-/m0/s1 INCHIAUX=OXMXCHRWPABQIU-XICMLOBYSA-N PUBMED=AP_203.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288117 SCANS=8528 55.055222 2921.23999 62.783401 1579.920044 62.83493 1575.160034 63.318371 1904.75 68.426392 1806.670044 69.070457 2028.380005 70.065727 2402.379883 72.045052 5642.52002 72.081497 9538.209961 73.469223 1723.380005 74.024178 2126.949951 79.055199 2877.26001 81.070389 3261.709961 84.081291 3615.370117 88.442558 2070.26001 89.060173 3404.899902 93.070427 4094.23999 95.086166 3444.469971 98.060539 10027.790039 101.071503 2529.050049 102.055321 8378.990234 107.085701 1991.060059 109.101822 3130.830078 112.076393 3424.52002 113.071274 35507.160156 114.05468 3133.370117 114.808449 2132.879883 119.085297 3578.02002 120.080849 2798.120117 127.086647 8961.769531 129.102356 8078.240234 130.086563 11013.730469 135.116745 2867.689941 145.060928 5688.180176 155.117859 83092.382812 156.101669 3059.439941 172.143906 5539.379883 173.092072 7745.959961 198.123672 328852.25 199.107941 9660.370117 201.159073 4798.660156 224.200806 3261.76001 227.138794 34723.46875 230.168976 2223.580078 244.165329 53261.910156 273.180695 5184.5 273.795227 1863.849976 290.206299 2245.100098 308.2948 20104.089844 318.279114 41872.160156 332.293549 5209.700195 338.279266 2359.929932 392.334656 8356.389648 446.318909 2789.129883 448.336487 8954.530273 458.336182 5294.759766 504.377563 25228.259766 550.357971 10032.040039 550.626221 8482.370117 564.840942 2255.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016288119 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_203.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288119 SCANS=8529 50.462582 1057.880005 54.723949 1157.319946 54.907688 1105.469971 57.026859 1072.839966 62.145229 1056.47998 65.14016 1102.77002 66.103081 1350.959961 67.76635 1240.420044 68.798157 1233.77002 69.034622 1368.26001 69.070732 11985.209961 84.045029 4431.169922 86.097076 314365.84375 112.039703 4074.840088 129.10994 1487.469971 129.138962 1696.089966 132.10202 337329.1875 140.024872 2128.030029 140.034134 10834.879883 156.756271 1641.030029 158.044785 23800.779297 185.61293 1352.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016288121 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-3-7-13(2)18(25)22-15(10-11-17(21)24)19(26)23-16(20(27)28)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t13?,15-,16-/m0/s1 INCHIAUX=BFJNWQYCMOHOFE-FMYDAXTQSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288121 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288121 SCANS=8530 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016288123 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_203.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288123 SCANS=8531 51.250832 1416.599976 52.400558 1583.829956 55.05275 2008.609985 55.05513 29388.630859 57.070782 104441.359375 59.049801 5161.399902 61.849579 1522.810059 67.320061 1559.839966 80.367073 1807.180054 83.086189 49353.539062 88.112823 2728.350098 89.05999 1731.569946 92.547417 3786.47998 98.984627 50154.699219 101.09655 102878.296875 107.085953 1802.689941 116.070969 3274.719971 116.994957 4231.25 125.000221 18224.449219 142.122665 7271.629883 143.010422 56398.339844 144.080841 42131.171875 187.086868 2204.610107 199.072937 290318.40625 200.054138 2217.25 225.088867 5827.310059 243.098907 7670.370117 247.144485 4555.660156 273.142761 2344.149902 299.161346 64785.160156 399.24826 5969.819824 399.428223 8625.339844 404.103241 1693.800049 413.127502 1769.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016288125 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_203.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288125 SCANS=8532 51.44902 1270.27002 52.13768 1240.930054 54.966042 1307.290039 70.711288 1290.579956 71.086281 17856.269531 91.054703 10667.240234 93.064827 2834.459961 93.070427 34281.058594 95.049606 5792.660156 99.080917 14406.549805 103.034576 1440.900024 103.054718 18602.580078 105.07045 2480.439941 110.156487 1633.449951 116.107567 3857.439941 121.065018 524964.4375 138.091324 50455.878906 142.122223 2213.679932 144.138397 2294.51001 144.9991 1526.430054 149.096085 27086.279297 165.054886 4444.589844 182.081314 13074.259766 190.586411 1624.02002 193.085953 109117.203125 202.112289 1777.540039 210.112396 106231.59375 228.123093 1716.130005 236.164154 26226.990234 264.195679 51314.050781 280.154419 44974.621094 308.185333 316817.875 325.246338 4286.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016288127 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_203.mzML:scan:2668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288127 SCANS=8533 53.716419 1848.109985 53.719131 1378.709961 71.082771 3056.129883 71.086327 39382.839844 82.666687 1447.27002 91.054901 8569.80957 92.678421 1289.680054 93.070473 23017.160156 95.049828 4764.819824 99.081383 10100.320312 103.054733 15608.610352 105.045624 1813.02002 108.437157 1942.800049 116.107628 1828.650024 121.065063 367064.84375 138.091446 37082.351562 149.096146 18663.460938 149.207016 1612.109985 157.029449 1385.969971 173.178116 1564.73999 179.537125 1729.140015 182.081299 7682.319824 193.085907 85322.507812 210.112396 95191.148438 236.164307 20237.460938 264.195862 41474.089844 280.154297 34774.601562 308.185455 336789.25 325.272705 1846.890015 334.988098 1506.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016288130 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)22-12-9-10-15(22)18(25)21-14(19(26)27)13-16(20)23/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=ZQXZYINCLWDLMI-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288130 SCANS=8534 62.612358 1376.290039 67.054916 2129.449951 72.081299 5407.060059 74.024094 1843.949951 75.026001 1407.030029 75.368896 1839.859985 82.02684 1885.329956 94.167183 1518.680054 97.817841 1574.51001 98.060593 4373.160156 101.070953 2359.620117 102.055519 8669.450195 110.097092 1970.97998 113.071213 25371.449219 116.070396 1780.300049 124.075409 1922.880005 127.086563 6118.419922 130.086136 4582.939941 145.060257 3761.98999 153.22438 1572.780029 154.133362 1868.23999 155.117828 68265.007812 156.101562 2650.810059 166.12265 18163.880859 172.144104 3199.199951 173.091614 3820.280029 182.494339 1591.170044 185.09285 3721.040039 198.123596 94669.546875 199.107758 3858.929932 207.58548 1495.829956 208.144867 1702.359985 227.138748 35594.621094 244.164886 20798.890625 248.177002 1884.969971 266.187134 2438.47998 338.206757 48008.429688 369.699768 1803.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016288132 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-12(8-9-14(18)21)16(23)20-13(17(24)25)10-11(2)3/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=YMNZDEWRKJEVHE-STQMWFEESA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288132 SCANS=8535 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016288134 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-leucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-4-5-6-7-15(22)19-12(8-9-14(18)21)16(23)20-13(17(24)25)10-11(2)3/h11-13H,4-10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=YMNZDEWRKJEVHE-STQMWFEESA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288134 SCANS=8536 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016288136 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12+,15-/m1/s1 INCHIAUX=AUYUMQJCRDMSRU-UKAJUAJCSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288136 SCANS=8537 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016288138 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-10(3)9-14(22)19-15(11(4)6-2)16(23)20-13(21)8-7-12(18)17(24)25/h10-12,15H,5-9,18H2,1-4H3,(H,19,22)(H,24,25)(H,20,21,23)/t10?,11-,12+,15-/m1/s1 INCHIAUX=AUYUMQJCRDMSRU-UKAJUAJCSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288138 SCANS=8538 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016288140 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_203.mzML:scan:2213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288140 SCANS=8539 57.9412 1193.569946 60.27161 1116.599976 65.37249 1322.170044 67.785477 1152.51001 70.546638 1218.819946 77.748787 1128.359985 90.055283 2970.22998 91.054573 2073.310059 93.070389 2190.850098 103.054543 2564.76001 111.540916 1313.099976 121.065071 56608.980469 144.081009 3474.899902 149.096024 1898.030029 164.070541 28289.630859 192.101791 2617.199951 193.007507 1282.800049 193.085449 8391.490234 208.060455 4419.410156 236.091522 56962.0 242.166901 1619.310059 260.734131 1645.199951 268.263275 5371.910156 282.134491 1737.089966 313.320923 5380.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016288142 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_203.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288142 SCANS=8540 50.556839 1063.98999 60.1786 1192.040039 60.190022 1160.109985 69.071083 1314.540039 84.08152 2229.01001 86.097054 11576.860352 91.054527 5110.22998 95.04966 2015.660034 95.859154 1410.290039 106.623489 1668.699951 112.112694 2110.969971 119.0495 12363.209961 121.065277 1481.349976 123.044167 15881.230469 129.138687 2569.439941 132.102005 10267.929688 136.075821 56631.820312 136.472794 1332.060059 144.013519 5766.430176 147.043839 8713.549805 165.040817 2991.449951 165.054611 50508.78125 165.277573 1427.119995 182.081161 52457.039062 182.097183 3089.25 192.03241 2387.669922 199.06543 1337.199951 212.0755 2402.449951 214.092529 1631.410034 223.325317 1243.170044 240.232605 3831.850098 268.26358 5999.850098 330.547394 1562.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016288144 PEPMASS=349.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:2906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288144 SCANS=8541 63.467899 1438.800049 64.4869 1394.420044 65.0392 2057.409912 65.609818 1332.02002 67.244141 1815.550049 68.527267 1596.77002 69.070488 2614.550049 69.924294 1649.5 70.099457 1615.719971 70.635941 1811.390015 71.049721 4771.359863 72.08123 5100.970215 86.096802 1989.25 89.039146 8825.69043 92.05014 2605.169922 92.131897 1887.800049 92.547173 4039.649902 95.060867 11757.820312 96.064034 4529.740234 98.060478 11015.450195 99.044479 36823.96875 112.087227 8579.139648 113.090858 2289.0 116.049728 14090.990234 116.070923 23019.980469 118.065163 11084.620117 132.045303 2094.620117 134.060272 11432.709961 144.044373 159846.734375 149.04715 2716.870117 151.09584 2275.899902 162.055099 27008.570312 166.122665 13394.839844 183.14917 11639.080078 188.034119 747412.5625 189.036728 1949.609985 206.044037 2087.469971 216.065399 552933.1875 227.006424 1937.380005 229.059265 3265.0 234.075897 130323.21875 238.215958 12215.580078 255.243073 4825.359863 349.245728 414054.84375 349.283508 104816.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016288146 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_203.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288146 SCANS=8542 56.86816 1385.660034 61.542049 1519.280029 65.694206 1447.26001 74.060913 2212.540039 77.039574 3268.090088 84.081482 6418.419922 91.054817 87168.28125 92.547493 2043.76001 95.049667 42254.441406 95.061111 1940.910034 103.054741 5201.720215 107.049767 4740.799805 109.065193 4934.450195 112.112991 1570.22998 116.96653 12909.950195 118.065643 5973.959961 119.049408 199355.359375 121.064919 8176.080078 123.044258 296042.0625 125.772537 2096.850098 136.07576 884336.8125 137.060013 3607.379883 137.98912 2657.76001 139.982407 3857.780029 141.997711 3819.280029 144.065704 7388.959961 147.044067 133792.265625 151.981552 1762.47998 153.854584 1903.069946 153.997818 5062.089844 165.054657 713163.9375 172.008316 167494.5 173.988159 4694.009766 181.992462 3155.929932 182.081192 510251.875 186.995712 6766.779785 200.003265 145870.265625 223.019867 3170.669922 227.0504 2089.77002 237.123215 21382.169922 255.045273 4812.910156 255.131439 6961.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016288148 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_203.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288148 SCANS=8543 51.44902 1270.27002 52.13768 1240.930054 54.966042 1307.290039 70.711288 1290.579956 71.086281 17856.269531 91.054703 10667.240234 93.064827 2834.459961 93.070427 34281.058594 95.049606 5792.660156 99.080917 14406.549805 103.034576 1440.900024 103.054718 18602.580078 105.07045 2480.439941 110.156487 1633.449951 116.107567 3857.439941 121.065018 524964.4375 138.091324 50455.878906 142.122223 2213.679932 144.138397 2294.51001 144.9991 1526.430054 149.096085 27086.279297 165.054886 4444.589844 182.081314 13074.259766 190.586411 1624.02002 193.085953 109117.203125 202.112289 1777.540039 210.112396 106231.59375 228.123093 1716.130005 236.164154 26226.990234 264.195679 51314.050781 280.154419 44974.621094 308.185333 316817.875 325.246338 4286.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016288150 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_203.mzML:scan:2668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288150 SCANS=8544 53.716419 1848.109985 53.719131 1378.709961 71.082771 3056.129883 71.086327 39382.839844 82.666687 1447.27002 91.054901 8569.80957 92.678421 1289.680054 93.070473 23017.160156 95.049828 4764.819824 99.081383 10100.320312 103.054733 15608.610352 105.045624 1813.02002 108.437157 1942.800049 116.107628 1828.650024 121.065063 367064.84375 138.091446 37082.351562 149.096146 18663.460938 149.207016 1612.109985 157.029449 1385.969971 173.178116 1564.73999 179.537125 1729.140015 182.081299 7682.319824 193.085907 85322.507812 210.112396 95191.148438 236.164307 20237.460938 264.195862 41474.089844 280.154297 34774.601562 308.185455 336789.25 325.272705 1846.890015 334.988098 1506.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016288152 PEPMASS=550.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-25(21-19-20-23-30)28(35)32-26(24-33)29(36)37/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=QXDRKQMXFWXDPC-UIOOFZCWSA-N PUBMED=AP_203.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288152 SCANS=8545 55.055222 2921.23999 62.783401 1579.920044 62.83493 1575.160034 63.318371 1904.75 68.426392 1806.670044 69.070457 2028.380005 70.065727 2402.379883 72.045052 5642.52002 72.081497 9538.209961 73.469223 1723.380005 74.024178 2126.949951 79.055199 2877.26001 81.070389 3261.709961 84.081291 3615.370117 88.442558 2070.26001 89.060173 3404.899902 93.070427 4094.23999 95.086166 3444.469971 98.060539 10027.790039 101.071503 2529.050049 102.055321 8378.990234 107.085701 1991.060059 109.101822 3130.830078 112.076393 3424.52002 113.071274 35507.160156 114.05468 3133.370117 114.808449 2132.879883 119.085297 3578.02002 120.080849 2798.120117 127.086647 8961.769531 129.102356 8078.240234 130.086563 11013.730469 135.116745 2867.689941 145.060928 5688.180176 155.117859 83092.382812 156.101669 3059.439941 172.143906 5539.379883 173.092072 7745.959961 198.123672 328852.25 199.107941 9660.370117 201.159073 4798.660156 224.200806 3261.76001 227.138794 34723.46875 230.168976 2223.580078 244.165329 53261.910156 273.180695 5184.5 273.795227 1863.849976 290.206299 2245.100098 308.2948 20104.089844 318.279114 41872.160156 332.293549 5209.700195 338.279266 2359.929932 392.334656 8356.389648 446.318909 2789.129883 448.336487 8954.530273 458.336182 5294.759766 504.377563 25228.259766 550.357971 10032.040039 550.626221 8482.370117 564.840942 2255.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016288154 PEPMASS=550.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-serine_L-lysine (known isomers: 9; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C29H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(34)31-26(24-33)28(35)32-25(29(36)37)21-19-20-23-30/h25-26,33H,2-24,30H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-/m0/s1 INCHIAUX=NKRMTMPXTZETME-UIOOFZCWSA-N PUBMED=AP_203.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288154 SCANS=8546 55.055222 2921.23999 62.783401 1579.920044 62.83493 1575.160034 63.318371 1904.75 68.426392 1806.670044 69.070457 2028.380005 70.065727 2402.379883 72.045052 5642.52002 72.081497 9538.209961 73.469223 1723.380005 74.024178 2126.949951 79.055199 2877.26001 81.070389 3261.709961 84.081291 3615.370117 88.442558 2070.26001 89.060173 3404.899902 93.070427 4094.23999 95.086166 3444.469971 98.060539 10027.790039 101.071503 2529.050049 102.055321 8378.990234 107.085701 1991.060059 109.101822 3130.830078 112.076393 3424.52002 113.071274 35507.160156 114.05468 3133.370117 114.808449 2132.879883 119.085297 3578.02002 120.080849 2798.120117 127.086647 8961.769531 129.102356 8078.240234 130.086563 11013.730469 135.116745 2867.689941 145.060928 5688.180176 155.117859 83092.382812 156.101669 3059.439941 172.143906 5539.379883 173.092072 7745.959961 198.123672 328852.25 199.107941 9660.370117 201.159073 4798.660156 224.200806 3261.76001 227.138794 34723.46875 230.168976 2223.580078 244.165329 53261.910156 273.180695 5184.5 273.795227 1863.849976 290.206299 2245.100098 308.2948 20104.089844 318.279114 41872.160156 332.293549 5209.700195 338.279266 2359.929932 392.334656 8356.389648 446.318909 2789.129883 448.336487 8954.530273 458.336182 5294.759766 504.377563 25228.259766 550.357971 10032.040039 550.626221 8482.370117 564.840942 2255.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016288156 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-3-13(2)11-18(25)23-17(24)10-9-15(21)19(26)22-16(20(27)28)12-14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12,21H2,1-2H3,(H,22,26)(H,27,28)(H,23,24,25)/t13?,15-,16-/m0/s1 INCHIAUX=HGDIRYSDVKFFHX-FMYDAXTQSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288156 SCANS=8547 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016288158 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RPOUVTNYHXCBFC-TYNCELHUSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288158 SCANS=8548 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016288161 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-4-6-7-8-13(21)19-15(11(3)5-2)16(23)20-14(22)10-9-12(18)17(24)25/h11-12,15H,4-10,18H2,1-3H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-,12+,15-/m1/s1 INCHIAUX=RPOUVTNYHXCBFC-TYNCELHUSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288161 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288161 SCANS=8549 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016288163 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-3-13(2)11-18(25)22-16(12-14-7-5-4-6-8-14)19(26)23-15(20(27)28)9-10-17(21)24/h4-8,13,15-16H,3,9-12H2,1-2H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t13?,15-,16-/m0/s1 INCHIAUX=IDUCGHZVMVVMOX-FMYDAXTQSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288163 SCANS=8550 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016288165 PEPMASS=570.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-methionine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H59N3O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29(35)33-27(24-26-39-2)30(36)34-28(31(37)38)22-20-21-25-32/h10-11,27-28H,3-9,12-26,32H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/b11-10-/t27-,28-/m0/s1 INCHIAUX=BYKDHKJFYPOPJR-FOJSFJRRSA-N PUBMED=AP_203.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288165 SCANS=8551 52.447189 1551.319946 52.679329 1536.030029 64.643127 1952.410034 66.775269 2094.159912 68.05043 3039.929932 75.031448 1767.880005 82.866989 1930.160034 83.060867 5775.97998 90.976639 2697.340088 92.546944 4482.609863 95.060928 134003.765625 100.999138 1852.459961 107.732094 1817.030029 112.087318 188146.046875 119.086143 2384.889893 133.101822 2731.320068 145.10112 3836.22998 147.116943 3348.100098 149.133469 2713.350098 159.092621 3101.800049 171.399902 1919.589966 173.132477 2612.419922 184.446243 2292.800049 187.148575 3559.209961 199.148987 1952.680054 201.16449 3147.25 247.058731 2520.330078 281.16275 3570.129883 388.906525 2137.570068 415.212891 2483.629883 418.322723 3642.399902 436.332581 31020.0 454.342712 58668.179688 465.104462 2087.110107 529.337646 5396.700195 552.413391 5761.169922 570.426331 284585.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016288167 PEPMASS=399.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H26N2O5/c1-29-13-12-20(25)23-18(14-16-8-4-2-5-9-16)21(26)24-19(22(27)28)15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m0/s1 INCHIAUX=LOQGFBDPRQJOCL-OALUTQOASA-N PUBMED=AP_203.mzML:scan:2537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288167 SCANS=8552 58.323929 1366.050049 80.9487 1778.140015 90.671623 1436.959961 93.070267 3117.189941 103.054657 1740.959961 110.264603 1579.22998 114.05513 1974.869995 116.946228 1408.569946 120.044434 3853.449951 121.056343 2778.790039 121.065063 43804.878906 126.130852 1904.459961 130.065125 5526.450195 140.06987 3732.790039 148.0755 12614.049805 149.09613 2807.149902 151.488373 1629.650024 162.091232 9431.530273 190.086166 17211.160156 193.08519 2932.310059 234.112701 3678.02002 244.10675 1802.349976 278.102325 13375.370117 278.135773 2945.51001 306.133606 19112.730469 314.260956 1913.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016288169 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288169 SCANS=8553 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288171 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288171 SCANS=8554 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288173 PEPMASS=384.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H33N3O5/c1-2-3-4-5-6-7-8-11-17(24)21-14(13-16(20)23)18(25)22-12-9-10-15(22)19(26)27/h14-15H,2-13H2,1H3,(H2,20,23)(H,21,24)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=GHAGZMNQPDGDPZ-GJZGRUSLSA-N PUBMED=AP_203.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288173 SCANS=8555 62.612358 1376.290039 67.054916 2129.449951 72.081299 5407.060059 74.024094 1843.949951 75.026001 1407.030029 75.368896 1839.859985 82.02684 1885.329956 94.167183 1518.680054 97.817841 1574.51001 98.060593 4373.160156 101.070953 2359.620117 102.055519 8669.450195 110.097092 1970.97998 113.071213 25371.449219 116.070396 1780.300049 124.075409 1922.880005 127.086563 6118.419922 130.086136 4582.939941 145.060257 3761.98999 153.22438 1572.780029 154.133362 1868.23999 155.117828 68265.007812 156.101562 2650.810059 166.12265 18163.880859 172.144104 3199.199951 173.091614 3820.280029 182.494339 1591.170044 185.09285 3721.040039 198.123596 94669.546875 199.107758 3858.929932 207.58548 1495.829956 208.144867 1702.359985 227.138748 35594.621094 244.164886 20798.890625 248.177002 1884.969971 266.187134 2438.47998 338.206757 48008.429688 369.699768 1803.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016288175 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288175 SCANS=8556 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016288177 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288177 SCANS=8557 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016288179 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)28-21-18-19-23(28)25(30)27-22(2)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,30)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=QYHMVZIKFZIXLR-NXDWNWMYSA-N PUBMED=AP_203.mzML:scan:3176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288179 SCANS=8558 52.62019 1280.819946 57.070721 2106.320068 66.062088 1720.099976 66.44902 1290.540039 71.08609 2392.780029 85.101837 2453.280029 91.054932 3301.179932 92.546898 3755.149902 93.070389 6549.450195 95.049667 1826.98999 95.086037 1799.369995 103.054741 3593.169922 121.064987 99073.117188 127.465874 1727.890015 138.091476 10181.269531 142.004379 1502.300049 149.096588 6289.629883 158.790359 1779.040039 165.053177 2503.75 193.086182 23179.210938 200.002701 1828.060059 210.112289 22554.539062 210.130264 2504.689941 222.636948 1629.099976 242.247299 2172.570068 283.262268 13480.889648 284.266022 36656.308594 362.306213 3715.310059 380.387817 2346.23999 390.335968 12984.410156 406.293976 10120.94043 410.434265 7151.419922 434.326477 96274.0625 451.462738 3118.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016288181 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288181 SCANS=8559 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288183 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288183 SCANS=8560 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288185 PEPMASS=316.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)18-11(3)14(20)17-9-6-5-8-12(16)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=XYYGNTJFGUMAPK-RAMGSTBQSA-N PUBMED=AP_203.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288185 SCANS=8561 56.050308 1310.72998 63.50415 1280.890015 68.760033 1390.359985 70.066048 7563.669922 72.081551 2086.48999 74.024422 1978.430054 84.081284 1867.849976 87.044273 1698.819946 88.176773 1368.599976 92.54744 1312.150024 98.060631 2191.73999 98.096947 4252.430176 99.044388 6479.379883 102.055382 6559.5 109.7117 1388.369995 110.060432 12002.070312 110.096817 6028.109863 110.458191 1428.140015 112.076103 2851.110107 112.112343 2163.01001 114.055351 1869.819946 115.178383 1560.189941 116.070618 3925.01001 117.023643 1427.920044 130.086365 6103.240234 137.801941 1399.829956 138.09137 29801.630859 140.106964 14342.509766 142.086288 59250.378906 144.102081 5904.439941 146.449326 1509.790039 152.106979 2830.620117 153.102615 8555.889648 155.117798 3982.949951 156.101654 15614.780273 157.133713 10434.910156 173.361389 1487.579956 199.144211 32804.261719 201.159927 4252.640137 205.042542 4154.450195 209.165756 1509.51001 252.170593 6419.890137 280.20105 3355.27002 298.212372 73961.226562 299.094849 2354.72998 316.122864 4067.76001 316.156952 2642.620117 316.225372 6978.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016288188 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_203.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288188 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288188 SCANS=8562 50.87233 1153.170044 51.353531 1369.75 51.8433 1032.390015 53.929371 1352.800049 57.048729 1167.349976 70.06591 134196.65625 74.024323 2428.889893 74.097397 1389.339966 84.152657 1330.280029 86.097076 4469.810059 86.101967 1202.449951 90.05542 6521.890137 91.059158 1199.119995 93.142227 1488.599976 112.11264 3766.649902 116.070923 608528.9375 118.086746 2412.899902 122.027107 5645.399902 130.065567 2332.790039 138.101593 2203.219971 151.983536 5625.5 152.053116 1539.280029 172.043274 1571.599976 222.029999 1776.579956 232.026337 1697.579956 248.397186 1451.410034 273.161285 2391.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016288190 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-14(24)10-11-18(25)23-17(13-15-7-3-2-4-8-15)19(26)22-12-6-5-9-16(21)20(27)28/h2-4,7-8,16-17H,5-6,9-13,21H2,1H3,(H,22,26)(H,23,25)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=GUAZIZRODSBGFO-IRXDYDNUSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288190 SCANS=8563 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016288192 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_203.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288192 SCANS=8564 53.20787 1040.23999 55.055111 3263.320068 56.965649 2483.030029 57.33252 1498.810059 58.066021 10281.040039 65.142563 1374.26001 72.081558 53633.820312 74.024406 18692.810547 76.74157 1453.630005 83.049896 1683.76001 84.081398 50781.191406 92.547836 2083.320068 100.076134 4321.689941 101.060204 15015.910156 102.055397 129872.890625 104.073029 1392.300049 110.509758 1527.719971 112.112411 248661.40625 116.071053 3625.040039 118.08654 86641.84375 128.745911 1686.780029 129.138733 231968.421875 130.017365 2564.780029 130.08638 148996.515625 140.03421 2868.159912 148.255371 1519.650024 155.117859 7361.439941 158.045029 5036.129883 173.128601 3422.120117 186.038696 1492.040039 201.159653 292794.90625 201.277008 1359.719971 206.015671 2539.459961 221.906677 1940.380005 224.026184 14405.200195 234.010956 3062.600098 242.035461 1501.420044 258.217621 1724.410034 275.243988 111670.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016288194 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288194 SCANS=8565 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288196 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288196 SCANS=8566 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288198 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288198 SCANS=8567 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288200 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288200 SCANS=8568 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288202 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-3-7-13(2)18(25)23-16(12-14-8-5-4-6-9-14)19(26)22-15(20(27)28)10-11-17(21)24/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3,(H2,21,24)(H,22,26)(H,23,25)(H,27,28)/t13?,15-,16-/m0/s1 INCHIAUX=ASDVKIZLNUWYSV-FMYDAXTQSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288202 SCANS=8569 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016288204 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_203.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288204 SCANS=8570 53.646198 1372.380005 64.19046 1347.530029 84.081497 9393.530273 86.097107 7410.220215 91.054802 21249.960938 91.06012 2426.050049 92.553497 2327.830078 95.049591 11549.200195 96.357147 1508.859985 98.371109 1595.599976 103.05423 1468.869995 119.049377 47201.480469 121.064919 3040.540039 123.044281 78648.257812 130.086685 2301.969971 136.075729 256448.015625 139.270233 1556.089966 144.519836 1798.880005 147.044067 43197.71875 147.112762 2458.179932 160.075195 2978.310059 162.092285 1888.079956 165.054611 227316.890625 172.07576 7076.060059 182.081116 225498.796875 190.704468 1749.910034 200.070389 4055.179932 204.031006 2753.830078 217.096893 2070.76001 247.044052 4428.509766 264.264191 1777.030029 289.120392 5524.490234 299.10495 2523.389893 309.120361 1759.119995 317.11557 18285.550781 346.175232 8271.879883 363.200317 6033.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016288206 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_203.mzML:scan:2131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288206 SCANS=8571 54.639839 1442.449951 58.57011 1269.199951 63.315651 1032.839966 63.369339 1292.170044 65.65274 1138.060059 77.562943 1382.25 104.739731 1320.280029 115.054573 4897.120117 117.058144 2402.77002 121.064827 6534.299805 130.064911 2990.550049 131.072784 2106.01001 132.081039 9999.75 133.064468 2600.449951 146.059769 2420.370117 148.075531 4636.160156 158.059906 2321.929932 158.411972 1404.420044 159.068268 8448.19043 160.075653 102508.40625 175.086197 7732.129883 177.383102 1443.079956 188.10733 14889.849609 190.936417 1411.099976 202.074127 5637.490234 203.081543 72435.328125 204.065628 3020.120117 204.372726 1509.869995 231.112778 13081.950195 232.073624 2224.77002 232.096909 40007.851562 267.27121 1333.160034 275.101776 11179.610352 280.101929 1662.75 302.003723 1469.439941 304.153992 5743.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016288208 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_203.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288208 SCANS=8572 52.541771 1098.26001 54.516529 1110.719971 54.903351 1191.77002 56.79504 1351.859985 59.666061 1183.109985 67.28656 1228.26001 90.764473 1472.099976 95.88076 1445.47998 98.153549 1712.540039 109.168488 1383.910034 109.581467 1370.380005 114.278519 1463.25 115.054878 2840.030029 131.073868 1579.01001 132.080902 7256.97998 140.206253 1416.849976 148.075699 2168.01001 159.068451 8298.280273 160.075684 94528.90625 175.087357 6667.439941 185.071609 2633.879883 188.106903 13286.610352 202.074448 3402.179932 203.081406 93573.382812 208.168198 1639.640015 231.112518 20741.630859 232.096725 48021.859375 239.987869 1585.640015 275.102356 43241.839844 275.130127 2641.929932 293.15799 3421.350098 321.14624 1570.52002 338.266632 4332.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016288210 PEPMASS=323.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H26N2O4/c1-4-5-6-9-15(20)18-13(11-12(2)3)16(21)19-10-7-8-14(19)17(22)23/h1,12-14H,5-11H2,2-3H3,(H,18,20)(H,22,23)/t13-,14-/m0/s1 INCHIAUX=YYVJZKDELJTFHE-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288210 SCANS=8573 50.607029 1243.459961 50.768089 1427.98999 54.757839 1095.589966 67.263351 1280.910034 67.711746 1298.859985 69.929024 1196.900024 74.925423 1323.189941 91.054832 2584.969971 93.070152 4289.259766 100.076218 1864.180054 101.439201 1442.910034 102.463768 1496.839966 103.054443 3660.889893 114.962448 1444.619995 116.18203 1257.449951 121.064957 90552.789062 131.603638 1258.300049 138.09079 3832.850098 149.096832 2409.919922 164.070374 6208.25 165.053818 1582.599976 186.091003 6126.169922 193.086288 11134.330078 210.11171 5647.220215 220.132431 7173.370117 248.163971 5003.410156 264.123627 3139.169922 285.317932 1379.0 292.1539 78815.21875 338.221924 1694.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016288212 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-12(17(24)25)6-7-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CPWICNQKRQJXCG-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288212 SCANS=8574 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016288214 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-glutamine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-5-11(4)9-15(22)19-13(8-10(2)3)16(23)20-12(17(24)25)6-7-14(18)21/h10-13H,5-9H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t11?,12-,13-/m0/s1 INCHIAUX=CPWICNQKRQJXCG-SPOOISQMSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288214 SCANS=8575 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016288216 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_203.mzML:scan:2798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288216 SCANS=8576 51.44902 1270.27002 52.13768 1240.930054 54.966042 1307.290039 70.711288 1290.579956 71.086281 17856.269531 91.054703 10667.240234 93.064827 2834.459961 93.070427 34281.058594 95.049606 5792.660156 99.080917 14406.549805 103.034576 1440.900024 103.054718 18602.580078 105.07045 2480.439941 110.156487 1633.449951 116.107567 3857.439941 121.065018 524964.4375 138.091324 50455.878906 142.122223 2213.679932 144.138397 2294.51001 144.9991 1526.430054 149.096085 27086.279297 165.054886 4444.589844 182.081314 13074.259766 190.586411 1624.02002 193.085953 109117.203125 202.112289 1777.540039 210.112396 106231.59375 228.123093 1716.130005 236.164154 26226.990234 264.195679 51314.050781 280.154419 44974.621094 308.185333 316817.875 325.246338 4286.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016288218 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_203.mzML:scan:2668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288218 SCANS=8577 53.716419 1848.109985 53.719131 1378.709961 71.082771 3056.129883 71.086327 39382.839844 82.666687 1447.27002 91.054901 8569.80957 92.678421 1289.680054 93.070473 23017.160156 95.049828 4764.819824 99.081383 10100.320312 103.054733 15608.610352 105.045624 1813.02002 108.437157 1942.800049 116.107628 1828.650024 121.065063 367064.84375 138.091446 37082.351562 149.096146 18663.460938 149.207016 1612.109985 157.029449 1385.969971 173.178116 1564.73999 179.537125 1729.140015 182.081299 7682.319824 193.085907 85322.507812 210.112396 95191.148438 236.164307 20237.460938 264.195862 41474.089844 280.154297 34774.601562 308.185455 336789.25 325.272705 1846.890015 334.988098 1506.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016288221 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288221 SCANS=8578 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288223 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288223 SCANS=8579 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288225 PEPMASS=598.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-valine_L-tryptophan (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C36H59N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)39-34(28(2)3)35(41)38-32(36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h21-24,27-28,32,34,37H,4-20,25-26H2,1-3H3,(H,38,41)(H,39,40)(H,42,43)/t32-,34-/m0/s1 INCHIAUX=XPFVOIGRDSOLMU-TWJUONSBSA-N PUBMED=AP_203.mzML:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288225 SCANS=8580 51.963161 2349.840088 56.88612 1815.5 68.050262 5332.830078 81.070396 5177.850098 83.061081 16986.220703 91.054619 2955.939941 93.070374 3353.429932 95.06089 345955.84375 101.671516 1980.380005 105.070343 4798.859863 107.085762 6714.120117 112.087257 469328.03125 119.0858 3249.0 121.101532 5367.049805 123.080322 2929.919922 123.11689 2331.449951 124.325607 2096.929932 131.085968 4724.310059 133.101395 6734.009766 135.116913 2375.090088 138.066193 6982.47998 143.085495 2524.52002 147.116287 6226.459961 149.132263 2840.129883 157.101074 4069.080078 159.116928 6331.589844 160.07605 8353.540039 161.132217 6660.169922 171.116928 4927.450195 173.132553 5238.589844 175.147705 5764.990234 187.148209 4949.509766 197.133057 3226.429932 199.148621 7121.589844 201.163773 5534.209961 213.164108 3120.810059 215.178665 3701.629883 225.163437 2796.840088 234.160004 7648.379883 239.178543 3493.790039 254.202637 4302.830078 270.048706 2341.110107 281.227783 3281.5 283.241394 9619.820312 307.242035 5552.27002 325.253204 3587.870117 418.321899 17992.949219 426.167328 3502.439941 436.332001 258679.578125 454.342194 170789.203125 483.519501 2517.830078 580.446777 95506.789062 598.457458 524707.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016288227 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_203.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288227 SCANS=8581 53.00301 1429.73999 54.90189 1266.180054 67.055038 2068.25 69.070763 8944.929688 70.066048 11122.110352 70.073914 5295.379883 72.081573 3479.699951 74.024452 7008.5 81.712639 1278.359985 84.081291 4161.379883 86.096626 2174.909912 97.331909 1387.609985 98.060242 1262.030029 98.096779 5795.939941 100.112556 1528.709961 102.055443 14665.55957 104.059982 1457.72998 110.096832 22278.310547 112.076103 6923.629883 113.079407 4964.350098 114.055222 2975.27002 114.081581 2339.300049 114.568359 1276.77002 116.070961 20670.660156 116.114159 1358.76001 128.070648 5911.47998 129.10257 9045.480469 130.086151 3288.620117 130.105927 6831.140137 131.10704 2492.75 142.086288 35797.878906 144.102036 38930.519531 146.044952 2837.199951 153.102188 16893.390625 154.086411 3401.550049 160.075653 3685.669922 160.123077 1619.359985 170.154007 4141.339844 174.076355 1677.890015 179.081451 8222.169922 181.133957 4063.120117 182.117447 13607.349609 183.218369 1608.640015 197.092438 1592.709961 199.14357 10106.679688 202.106476 2094.280029 212.170776 1481.869995 216.267319 1396.0 223.144226 17898.330078 224.147491 20521.179688 225.123444 34793.941406 225.149704 87555.296875 240.231735 3661.209961 242.425476 1430.469971 271.165131 64117.738281 271.190826 2347.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016288229 PEPMASS=271.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_203.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288229 SCANS=8582 50.0056 1065.040039 50.96822 1116.280029 56.05032 1327.160034 57.070709 3627.050049 61.605301 1324.890015 70.065826 5521.180176 72.045174 2130.959961 72.081413 2328.100098 74.024323 4115.459961 86.060516 1675.22998 86.097092 19211.25 92.547707 1743.280029 97.065277 3198.469971 98.096962 2696.110107 102.055397 7388.359863 110.096802 13003.870117 114.055412 1483.939941 116.070961 15292.200195 125.085548 1495.0 127.111771 1682.72998 128.070694 2942.790039 128.107132 28104.609375 142.086472 24304.119141 144.10199 23654.939453 145.133575 58368.378906 153.102097 11845.790039 154.08606 1679.119995 156.138504 4926.240234 170.153748 4583.149902 179.08139 6829.490234 181.133072 1498.540039 182.117508 5319.589844 199.143845 3773.050049 212.200089 3939.149902 225.123215 20368.230469 225.160019 3884.689941 229.2276 4423.060059 240.232056 2298.870117 271.165283 36878.429688 271.23764 16783.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016288231 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_203.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288231 SCANS=8583 50.87233 1153.170044 51.353531 1369.75 51.8433 1032.390015 53.929371 1352.800049 57.048729 1167.349976 70.06591 134196.65625 74.024323 2428.889893 74.097397 1389.339966 84.152657 1330.280029 86.097076 4469.810059 86.101967 1202.449951 90.05542 6521.890137 91.059158 1199.119995 93.142227 1488.599976 112.11264 3766.649902 116.070923 608528.9375 118.086746 2412.899902 122.027107 5645.399902 130.065567 2332.790039 138.101593 2203.219971 151.983536 5625.5 152.053116 1539.280029 172.043274 1571.599976 222.029999 1776.579956 232.026337 1697.579956 248.397186 1451.410034 273.161285 2391.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016288233 PEPMASS=533.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_D-isoleucine_L-tyrosine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H52N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-28(35)33-29(24(3)5-2)30(36)32-27(31(37)38)23-25-19-21-26(34)22-20-25/h19-22,24,27,29,34H,4-18,23H2,1-3H3,(H,32,36)(H,33,35)(H,37,38)/t24-,27+,29-/m1/s1 INCHIAUX=ZOCRVVNAQOWCOH-PZFKOMAXSA-N PUBMED=AP_203.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288233 SCANS=8584 50.475262 1640.920044 64.386963 1573.640015 69.070549 7908.649902 77.692123 1831.23999 81.070297 3234.76001 83.086327 2663.350098 86.096893 4450.490234 93.070129 3082.540039 95.086113 5150.290039 102.05529 3896.860107 105.07032 3589.610107 107.085541 3946.110107 107.85083 2084.790039 109.101349 4342.069824 112.076073 15929.320312 114.544121 1763.859985 119.085426 3626.72998 121.101212 2867.149902 129.070816 2108.800049 129.102386 77598.046875 131.085236 4566.629883 133.101212 3548.179932 135.116928 3162.580078 143.085617 4060.070068 144.080093 2422.530029 145.101151 6664.919922 147.117416 3881.840088 155.085388 6214.540039 157.100311 3094.870117 158.116745 3872.320068 159.117004 6155.810059 161.132019 3908.790039 166.895523 1773.119995 169.101028 3807.51001 171.117126 4151.319824 173.132629 4123.700195 175.144135 21639.740234 181.100937 5319.060059 183.116531 2945.610107 185.13179 5020.919922 195.116898 3590.48999 197.132065 5393.52002 199.147629 7558.819824 209.133072 2625.360107 211.147491 6064.959961 213.127014 2996.439941 213.162994 3900.909912 215.141586 4217.509766 221.13324 2627.550049 225.162781 3615.580078 227.179108 3018.540039 237.162888 3741.709961 247.448639 2037.219971 263.179169 7080.810059 281.225677 11225.639648 295.24054 2743.27002 297.221649 2628.320068 299.236206 7798.649902 305.226318 6405.899902 323.236786 14931.339844 341.247864 7246.649902 443.359802 4432.25 451.330505 10053.139648 469.342041 67077.976562 487.353455 88946.296875 533.307861 2923.810059 533.393616 6458.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016288235 PEPMASS=584.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H65N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(38)35-30(28-37)32(39)36-29(33(40)41)25-23-24-27-34/h29-30,37H,2-28,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=ZUGZYYWVFDGAGD-KYJUHHDHSA-N PUBMED=AP_203.mzML:scan:3447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288235 SCANS=8585 57.574379 1617.109985 75.935173 1648.72998 102.128304 16331.679688 113.071632 5203.870117 125.09967 1931.290039 144.663254 2255.73999 155.118225 8586.980469 198.123703 46100.328125 199.108841 2536.610107 227.138733 2287.76001 244.165558 4955.580078 245.733856 2244.810059 256.689728 2055.929932 352.356781 12430.860352 492.423309 2675.040039 538.457581 3208.399902 614.160156 2574.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016288237 PEPMASS=386.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-valine_L-asparagine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C INCHI=InChI=1S/C19H35N3O5/c1-4-5-6-7-8-9-10-11-16(24)22-17(13(2)3)18(25)21-14(19(26)27)12-15(20)23/h13-14,17H,4-12H2,1-3H3,(H2,20,23)(H,21,25)(H,22,24)(H,26,27)/t14-,17-/m0/s1 INCHIAUX=DKVWBUKMBNCBFH-YOEHRIQHSA-N PUBMED=AP_203.mzML:scan:2050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288237 SCANS=8586 55.01862 6395.870117 60.271191 1126.469971 60.96759 1350.77002 83.956711 1337.599976 97.065239 23906.839844 102.055382 2628.030029 107.407066 1348.619995 110.831238 1464.72998 130.086136 3246.330078 144.10202 1938.390015 179.125839 1738.119995 198.123932 12535.950195 240.167435 1743.97998 244.165863 3629.850098 251.175812 2181.659912 294.181152 50275.320312 340.223114 4922.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016288239 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-13(21)9-8-12(18)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-,11?,12-,14-/m0/s1 INCHIAUX=ALKVKDSZTGSIJA-XVXXKJFYSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288239 SCANS=8587 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016288241 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-isoleucine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H31N3O5/c1-5-7-11(4)15(22)19-13(21)9-8-12(18)16(23)20-14(17(24)25)10(3)6-2/h10-12,14H,5-9,18H2,1-4H3,(H,20,23)(H,24,25)(H,19,21,22)/t10-,11?,12-,14-/m0/s1 INCHIAUX=ALKVKDSZTGSIJA-XVXXKJFYSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288241 SCANS=8588 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016288243 PEPMASS=556.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=docosanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C31H61N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-29(36)33-27(23-21-22-25-32)30(37)34-28(26-35)31(38)39/h27-28,35H,2-26,32H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t27-,28-/m0/s1 INCHIAUX=XBCBPHBXHFVERD-NSOVKSMOSA-N PUBMED=AP_203.mzML:scan:3313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288243 SCANS=8589 62.741268 1769.140015 64.48307 1544.180054 92.546928 2439.550049 95.087799 1665.77002 98.060638 3346.360107 102.055077 2498.76001 104.872772 1710.390015 106.121902 2209.090088 113.071251 19438.759766 135.639587 2120.409912 141.839539 1922.849976 144.080429 4201.830078 155.11792 26382.240234 156.101944 1998.48999 198.123657 171211.96875 199.107681 7780.600098 227.138855 12347.709961 244.165375 19341.929688 273.181702 3812.689941 292.825073 1998.449951 324.325897 39574.671875 464.383942 5545.450195 510.427582 24907.140625 511.50354 2328.550049 556.44281 7779.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016288245 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-leucine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C25H48N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(28)27-22(19-20(2)3)24(29)26-21(4)25(30)31/h20-22H,5-19H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t21-,22-/m0/s1 INCHIAUX=MICGNVNILJSXDP-VXKWHMMOSA-N PUBMED=AP_203.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288245 SCANS=8590 51.66885 1256.26001 55.05513 1683.670044 64.175827 1519.439941 67.055107 3617.540039 69.070663 3248.889893 69.607147 1777.310059 72.08139 6857.009766 73.894287 1631.800049 79.054817 1714.390015 81.070686 9602.80957 83.086037 2575.439941 86.097153 5431.850098 88.11264 2185.560059 90.977074 4774.330078 91.054688 2247.679932 93.070168 2084.48999 95.085808 11114.200195 98.060593 25601.789062 107.085938 2252.5 109.101463 5990.910156 115.078682 3307.149902 115.086861 65919.703125 116.040909 1778.030029 119.085411 2599.02002 121.101257 4620.569824 123.117241 4330.950195 129.10228 2128.280029 132.081207 2314.530029 133.101303 4672.080078 137.095718 1724.089966 137.646057 1703.189941 144.08078 25157.039062 144.102173 2414.300049 145.083694 11761.80957 147.116852 3092.139893 149.02298 2192.090088 149.132446 2052.040039 158.964157 3800.449951 160.062607 3768.830078 160.075562 49988.421875 161.10762 2273.469971 161.130142 2383.709961 172.169754 2530.409912 173.619278 1638.790039 177.102692 2839.860107 211.143112 2067.120117 211.82756 1728.319946 228.231934 3638.27002 238.217316 1720.060059 245.226166 5203.459961 263.236359 4924.339844 274.871002 1802.540039 292.250946 1700.52002 334.309967 2066.879883 349.321594 3505.139893 351.336731 4139.890137 359.305054 5727.700195 377.315796 106207.421875 396.419373 28540.009766 424.321106 2329.840088 441.316284 43704.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016288247 PEPMASS=358.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(20-15(22)8-7-12(3)21)16(23)19-9-5-4-6-13(18)17(24)25/h11,13-14H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=ZKIZPIBHYJZJCL-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288247 SCANS=8591 53.377609 1158.280029 69.034317 35126.609375 70.065826 1490.329956 75.950394 1429.790039 78.452454 1277.180054 80.603661 1343.469971 87.995697 1367.0 98.060448 6891.100098 113.071007 3921.830078 126.091583 38561.148438 155.117981 8347.530273 169.097122 2937.5 185.496002 1476.52002 198.123413 11545.339844 199.108154 2945.159912 210.124023 3655.090088 227.139069 3666.389893 266.149841 79384.15625 312.191437 32970.488281 347.602234 1594.859985 383.878906 1976.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016288249 PEPMASS=358.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-lysine (known isomers: 39; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H31N3O5/c1-11(2)10-14(20-15(22)8-7-12(3)21)16(23)19-9-5-4-6-13(18)17(24)25/h11,13-14H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=ZKIZPIBHYJZJCL-KBPBESRZSA-N PUBMED=AP_203.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288249 SCANS=8592 53.89341 1294.47998 58.74366 1228.050049 69.034309 19292.640625 74.024361 1924.219971 84.244087 1386.709961 89.913094 1439.439941 90.976952 1302.310059 92.547409 3813.26001 98.060333 4352.450195 98.564888 1428.439941 102.055389 8212.019531 113.071159 10824.25 122.698318 1631.359985 126.091026 1697.060059 130.086365 5984.080078 131.834152 1654.369995 135.794525 1383.359985 140.106949 16953.980469 143.330475 1850.050049 155.117844 34648.378906 156.102173 1683.160034 167.234299 1599.25 174.399261 1402.98999 180.11348 9358.330078 211.095139 1609.709961 214.154083 1688.27002 222.16011 8959.75 227.138916 17759.849609 233.011276 1720.76001 240.17128 2127.310059 266.149963 24169.029297 312.191376 35181.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016288251 PEPMASS=598.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tryptophan_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C36H59N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)38-32(35(41)39-34(28(2)3)36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h21-24,27-28,32,34,37H,4-20,25-26H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/t32-,34-/m0/s1 INCHIAUX=NKOZJWIWZIPWJX-TWJUONSBSA-N PUBMED=AP_203.mzML:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288251 SCANS=8593 51.963161 2349.840088 56.88612 1815.5 68.050262 5332.830078 81.070396 5177.850098 83.061081 16986.220703 91.054619 2955.939941 93.070374 3353.429932 95.06089 345955.84375 101.671516 1980.380005 105.070343 4798.859863 107.085762 6714.120117 112.087257 469328.03125 119.0858 3249.0 121.101532 5367.049805 123.080322 2929.919922 123.11689 2331.449951 124.325607 2096.929932 131.085968 4724.310059 133.101395 6734.009766 135.116913 2375.090088 138.066193 6982.47998 143.085495 2524.52002 147.116287 6226.459961 149.132263 2840.129883 157.101074 4069.080078 159.116928 6331.589844 160.07605 8353.540039 161.132217 6660.169922 171.116928 4927.450195 173.132553 5238.589844 175.147705 5764.990234 187.148209 4949.509766 197.133057 3226.429932 199.148621 7121.589844 201.163773 5534.209961 213.164108 3120.810059 215.178665 3701.629883 225.163437 2796.840088 234.160004 7648.379883 239.178543 3493.790039 254.202637 4302.830078 270.048706 2341.110107 281.227783 3281.5 283.241394 9619.820312 307.242035 5552.27002 325.253204 3587.870117 418.321899 17992.949219 426.167328 3502.439941 436.332001 258679.578125 454.342194 170789.203125 483.519501 2517.830078 580.446777 95506.789062 598.457458 524707.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016288253 PEPMASS=392.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C20H29N3O5/c1-2-3-5-10-17(24)22-16(13-14-8-6-4-7-9-14)19(26)23-18(25)12-11-15(21)20(27)28/h4,6-9,15-16H,2-3,5,10-13,21H2,1H3,(H,22,24)(H,27,28)(H,23,25,26)/t15-,16-/m0/s1 INCHIAUX=YABUOUJQRUZOTP-HOTGVXAUSA-N PUBMED=AP_203.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288253 SCANS=8594 54.44635 1153.560059 59.452351 1299.109985 67.368767 1271.060059 84.766548 1311.530029 86.060989 1492.699951 90.977654 1339.97998 92.154404 1493.22998 102.055328 4448.600098 112.076111 2774.48999 114.055298 4095.72998 120.044548 2773.560059 121.835358 1450.329956 123.345123 1485.72998 129.126053 1496.939941 130.065231 6421.810059 144.08139 2087.199951 148.075928 13766.400391 149.023468 5512.629883 158.059952 12955.5 158.117493 4849.97998 162.090973 8038.759766 172.075668 7093.390137 177.087662 3295.73999 178.091492 4546.47998 179.526138 1729.98999 182.116974 4511.490234 190.086288 11391.94043 197.128235 5490.560059 199.087326 3378.139893 200.070236 11308.400391 218.081421 3575.310059 225.123383 28462.189453 259.008484 1692.060059 271.164795 3352.72998 299.029327 2147.709961 300.170013 2566.719971 307.361542 1703.969971 318.179565 4989.149902 328.165497 29080.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016288255 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-cysteine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O)C(=N)N INCHI=InChI=1S/C14H27N5O4S/c1-8(2)6-11(20)19(14(16)17)5-3-4-9(15)12(21)18-10(7-24)13(22)23/h8-10,24H,3-7,15H2,1-2H3,(H3,16,17)(H,18,21)(H,22,23)/t9-,10-/m0/s1 INCHIAUX=MYLAZJTZORNNLQ-UWVGGRQHSA-N PUBMED=AP_203.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288255 SCANS=8595 51.007118 1347.130005 54.117859 1421.839966 55.05518 22122.439453 56.014221 2998.530029 56.050308 1535.170044 61.6651 1636.550049 65.870117 1844.209961 67.38131 1434.300049 69.034317 8149.310059 70.06591 9091.379883 71.284767 1556.939941 72.081497 3796.73999 74.024323 17315.240234 77.008507 1864.76001 80.935806 1757.5 84.081444 11763.759766 86.778374 2041.800049 88.874313 1555.349976 92.547333 4361.850098 96.842247 1725.300049 98.060539 372090.03125 101.071373 7541.129883 102.055367 63802.089844 110.096947 2475.840088 110.145691 1941.599976 112.112556 2470.22998 113.071274 57108.671875 114.055138 6477.029785 116.070992 11690.549805 127.086693 11301.900391 128.070923 10612.570312 130.06543 17315.300781 130.086319 48708.878906 132.080856 6770.870117 141.223358 1734.48999 144.081131 9820.530273 144.101898 17832.369141 145.060867 2420.870117 153.101868 5070.720215 154.134003 5405.209961 155.070053 2403.77002 155.104935 3143.209961 155.117783 73350.382812 156.102219 8294.209961 158.096481 6878.410156 160.075623 156078.234375 167.073135 2276.030029 168.067261 2721.060059 168.08049 16202.660156 177.101898 11310.610352 180.113022 5660.72998 181.096893 2332.639893 186.091263 143640.90625 198.104385 2154.149902 198.123642 208993.59375 199.107834 26738.599609 224.102829 216945.640625 226.154785 20275.349609 227.117554 3317.97998 227.138687 37776.800781 232.076569 2509.850098 242.113251 80536.890625 252.136536 1925.77002 270.144592 716071.1875 316.186829 26243.539062 362.183929 2156.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016288257 PEPMASS=444.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-lysine_L-serine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C23H45N3O5/c1-18(2)13-9-7-5-3-4-6-8-10-15-21(28)25-19(14-11-12-16-24)22(29)26-20(17-27)23(30)31/h18-20,27H,3-17,24H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=FCEGBSOYUGTGOF-PMACEKPBSA-N PUBMED=AP_203.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288257 SCANS=8596 63.493221 1577.119995 64.004829 1430.569946 71.08625 4123.819824 81.07045 3550.73999 84.24511 1685.73999 86.097023 4690.720215 88.112717 47874.640625 93.070419 5177.459961 95.086113 4911.790039 97.065392 4281.640137 105.070152 5497.850098 107.085602 5805.959961 109.101967 2720.360107 117.070732 1862.77002 119.086037 8578.030273 121.10125 4338.100098 126.722527 1792.060059 129.070175 2015.23999 131.085632 4911.22998 133.10141 7199.100098 135.080154 4486.299805 135.116516 7014.25 142.900742 1752.949951 143.085876 3646.060059 144.080872 5138.75 145.100922 5517.700195 147.116608 3888.959961 149.096664 1771.069946 155.085526 2841.560059 155.117737 6288.910156 156.121765 3156.860107 156.138611 2961.669922 157.101669 8410.599609 159.116486 8627.320312 161.096085 5162.589844 161.132538 4455.339844 166.15834 9611.200195 169.101395 7629.259766 171.11676 18032.869141 173.095963 2440.129883 173.131989 2631.01001 175.111618 3201.120117 181.101212 3222.320068 183.116623 4818.25 185.132065 14498.370117 186.09166 5039.040039 187.147629 4491.620117 195.117111 5430.350098 197.132675 7827.310059 198.123413 4159.620117 199.127625 3212.320068 199.147446 2369.110107 200.128403 2043.650024 209.132416 4098.850098 211.147919 4997.459961 213.127319 4435.100098 213.163025 4165.600098 215.143082 2409.379883 215.179291 2457.360107 221.133286 2052.060059 223.148026 5135.140137 225.163025 10485.80957 227.142365 2396.780029 235.146225 2314.959961 237.1642 3439.02002 239.142746 4402.080078 243.173935 3678.100098 247.149414 2108.27002 248.200409 3008.179932 251.179749 4205.200195 257.15274 3549.889893 269.224487 1933.349976 277.195038 26464.259766 279.210449 66886.273438 293.22583 4305.540039 297.220398 16882.119141 303.210266 7146.350098 310.817963 1902.420044 315.231567 7511.790039 321.220673 23818.789062 326.246735 2127.219971 339.231506 55241.261719 357.241852 21115.839844 382.350311 2117.040039 388.473511 1934.380005 403.196594 2238.419922 408.325958 103166.796875 426.33606 41279.058594 444.285034 3948.060059 444.34787 57020.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016288259 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_203.mzML:scan:2208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288259 SCANS=8597 51.023972 10626.549805 51.20676 13566.730469 51.302029 12339.740234 53.039539 23495.359375 55.01881 19831.589844 56.24715 11340.589844 61.46236 11169.179688 63.023731 12977.259766 64.129189 15976.240234 68.745613 12280.55957 77.039619 62150.0 79.054779 24568.449219 88.15641 13741.799805 91.054787 656804.1875 93.070442 1558548.875 95.049629 217284.140625 103.054649 956758.25 105.044899 69553.382812 105.070297 29132.679688 107.049393 31527.570312 118.065063 39252.390625 119.049454 118730.039062 121.065048 21898626.0 135.044022 105069.34375 136.076462 32061.789062 146.060104 448983.125 147.04425 88602.648438 149.096146 1081694.125 163.063126 64305.890625 164.070526 9420350.0 165.054611 465924.6875 174.065842 21444.240234 174.090988 37475.179688 192.101791 858315.875 193.085922 2536891.5 208.06044 1631623.875 226.071533 84278.476562 236.091614 15174841.0 238.143936 22339.609375 254.101746 73931.039062 282.133331 315161.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016288261 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_203.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288261 SCANS=8598 52.279091 1288.869995 53.226799 1402.180054 56.050419 84110.148438 61.00843 2108.129883 61.011551 42236.429688 61.557419 1374.099976 66.342201 1336.02002 72.081642 2348.320068 73.656487 1395.609985 74.024368 8363.379883 74.060867 9292.25 82.527222 1558.880005 84.044991 6237.620117 84.081543 3880.129883 85.028999 4695.459961 87.026993 20955.779297 102.05542 69546.023438 104.053307 379100.9375 105.001129 1982.310059 105.037682 2429.899902 112.11245 3236.449951 129.138901 3230.939941 133.031891 438019.6875 138.102768 1921.829956 139.038696 2071.669922 140.03418 6345.759766 150.058411 824846.75 152.101395 3662.129883 158.044708 11726.019531 168.058777 6508.200195 173.682602 1424.410034 177.365616 1706.369995 186.070068 4522.089844 218.220612 1644.319946 220.473419 1808.030029 273.149658 2167.97998 307.089874 1943.319946 307.162354 2643.790039 307.2677 3456.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016288263 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_203.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288263 SCANS=8599 50.462582 1057.880005 54.723949 1157.319946 54.907688 1105.469971 57.026859 1072.839966 62.145229 1056.47998 65.14016 1102.77002 66.103081 1350.959961 67.76635 1240.420044 68.798157 1233.77002 69.034622 1368.26001 69.070732 11985.209961 84.045029 4431.169922 86.097076 314365.84375 112.039703 4074.840088 129.10994 1487.469971 129.138962 1696.089966 132.10202 337329.1875 140.024872 2128.030029 140.034134 10834.879883 156.756271 1641.030029 158.044785 23800.779297 185.61293 1352.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016288265 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_L-alanine (known isomers: 21; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O4/c1-4-9(2)8-12(17)16-7-5-6-11(16)13(18)15-10(3)14(19)20/h9-11H,4-8H2,1-3H3,(H,15,18)(H,19,20)/t9?,10-,11-/m0/s1 INCHIAUX=AMEWHZJZFMCCAD-DVRYWGNFSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288265 SCANS=8600 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288267 PEPMASS=532.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-tryptophan_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-17-25(34)28(36)31-24(27(35)32-26(20(2)33)29(37)38)18-21-19-30-23-16-14-13-15-22(21)23/h13-16,19-20,24-26,30,33-34H,3-12,17-18H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/t20-,24+,25?,26+/m1/s1 INCHIAUX=FBKRACGKMGFCIK-RYCUWDEASA-N PUBMED=AP_207.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288267 SCANS=8601 55.058979 1605.959961 57.837601 1646.160034 59.471069 1596.959961 60.557949 1496.349976 84.081413 15917.530273 112.112511 73980.46875 129.138824 86814.796875 130.065125 4793.629883 144.044525 25647.269531 144.080902 46724.160156 155.117966 5618.990234 169.407944 1928.689941 199.050552 10156.469727 200.119034 3884.26001 201.102325 32286.599609 227.081589 20588.169922 231.390244 1814.73999 234.540894 1987.280029 244.107254 3200.540039 249.397522 2579.52002 252.11171 2281.840088 272.176544 7627.459961 319.734833 2257.320068 346.257843 2889.360107 380.163025 2016.089966 387.181854 6588.959961 404.779968 2624.399902 458.254883 47721.25 506.66333 1912.51001 532.341248 22991.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016288269 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)17-9-12(18)16-8-5-4-7-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=PUZGDSUUQOGHHM-DTIOYNMSSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288269 SCANS=8602 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288271 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_207.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288271 SCANS=8603 50.645618 1118.300049 51.08078 1056.780029 56.27066 1122.689941 70.065918 185786.0625 71.977142 1163.119995 75.540817 1283.339966 86.097153 1910.790039 90.055397 6394.950195 91.059013 1953.189941 92.552994 2983.939941 93.927071 1520.219971 95.245453 1374.459961 112.112228 2853.02002 116.070923 835879.25 122.027527 2766.209961 127.252579 1401.839966 130.06488 1698.959961 132.535965 1570.780029 151.983673 1557.079956 208.011642 1532.930054 232.026459 1876.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016288273 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(36)33-28(24-26-20-22-27(35)23-21-26)31(37)34-30(25(2)3)32(38)39/h20-23,25,28,30,35H,4-19,24H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t28-,30-/m0/s1 INCHIAUX=AEHODBBIURMESX-JDXGNMNLSA-N PUBMED=AP_207.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288273 SCANS=8604 50.225342 5109.799805 52.832191 4712.27002 57.070709 16784.369141 57.939091 4824.549805 67.055107 49945.019531 69.034126 5687.609863 69.070717 220262.53125 74.024384 5729.859863 75.836647 5860.540039 79.054863 24797.570312 79.716972 5418.77002 81.070572 54800.929688 83.086143 11210.820312 84.081413 26070.589844 85.065483 115317.5 86.097076 105386.101562 91.05471 38170.648438 93.070457 61696.039062 95.049927 9030.849609 95.086197 86826.59375 100.217056 5161.97998 102.05542 45870.949219 105.070442 49339.640625 107.049522 11243.990234 107.085876 87595.34375 107.378143 6456.649902 109.065399 13209.0 109.101692 41469.371094 111.080856 9811.790039 112.076118 694113.4375 117.070236 9854.179688 119.08564 51396.609375 121.064957 65869.898438 121.101334 47610.109375 121.108597 6980.169922 123.08049 35568.429688 123.117111 15092.209961 128.483139 5483.029785 129.102432 2973191.5 130.086349 39176.511719 131.085541 40118.941406 133.101196 43458.46875 135.080292 40241.628906 135.116684 48767.210938 137.0961 37718.910156 143.085663 31686.939453 143.787628 6605.660156 145.101227 56596.941406 147.080551 22838.880859 147.11647 43410.160156 149.096359 27249.740234 149.132828 19405.300781 155.085815 17932.160156 157.101349 53721.371094 158.117844 44896.941406 159.081039 15034.679688 159.116806 86143.851562 161.0961 67316.320312 161.131836 47481.269531 163.111664 25402.009766 163.148361 9191.19043 169.1017 11217.419922 171.116638 28958.869141 173.096161 51373.320312 173.132629 47206.800781 175.111877 144329.953125 175.144302 185880.5625 177.127853 13460.889648 181.101166 9179.620117 183.117233 24721.689453 185.132812 28760.949219 187.111877 22968.330078 187.148529 19454.730469 189.16362 15003.240234 195.116516 8585.679688 197.132523 20060.439453 199.148727 32744.279297 201.127228 40725.890625 201.164383 29717.539062 203.142715 14282.120117 209.132629 18082.289062 211.146561 36462.070312 213.128433 11004.099609 213.164215 19036.429688 215.142868 34437.140625 215.179443 35186.109375 215.206696 5594.299805 223.149155 15037.990234 225.162674 16126.009766 227.1436 37474.570312 227.178726 14243.860352 229.158371 63658.429688 231.17485 16672.060547 237.163467 15676.370117 239.179016 11633.179688 241.159027 17003.150391 243.174973 26246.220703 249.164597 8631.589844 251.178711 14437.679688 253.194916 15316.759766 255.174484 20700.929688 257.189575 13954.69043 263.177124 10997.599609 269.189209 10916.480469 271.20636 29397.099609 281.190277 8176.399902 291.208191 7603.560059 304.474335 7093.319824 309.257324 10099.589844 319.241486 48703.191406 337.252472 132432.234375 337.294891 8042.830078 355.263245 200048.796875 355.593018 6216.930176 373.274902 17501.199219 421.703094 6780.72998 458.878693 7331.109863 465.346863 29760.650391 483.301483 8288.660156 483.358246 458988.8125 501.368683 2791448.25 529.399719 17867.830078 547.41217 44027.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016288276 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_207.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288276 SCANS=8605 50.645618 1118.300049 51.08078 1056.780029 56.27066 1122.689941 70.065918 185786.0625 71.977142 1163.119995 75.540817 1283.339966 86.097153 1910.790039 90.055397 6394.950195 91.059013 1953.189941 92.552994 2983.939941 93.927071 1520.219971 95.245453 1374.459961 112.112228 2853.02002 116.070923 835879.25 122.027527 2766.209961 127.252579 1401.839966 130.06488 1698.959961 132.535965 1570.780029 151.983673 1557.079956 208.011642 1532.930054 232.026459 1876.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016288278 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)17-11(18)7-6-10(15)13(20)16-9(3)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,20)(H,21,22)(H,17,18,19)/t8?,9-,10-/m0/s1 INCHIAUX=UZDNDWZPBQZCMV-AGROOBSYSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288278 SCANS=8606 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288280 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_207.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288280 SCANS=8607 51.052841 1096.530029 54.400341 1112.449951 69.07058 3901.5 71.04982 8482.870117 74.76812 1478.650024 82.065582 1992.76001 84.081169 1834.98999 84.92672 1299.099976 86.097107 1528.420044 89.377991 1207.880005 90.055557 5264.310059 90.977318 3086.300049 98.060493 5351.560059 99.044563 80905.796875 102.055206 1895.540039 110.060463 11196.959961 111.187157 1643.199951 112.07608 8507.200195 124.404312 1469.27002 125.386429 1364.869995 129.102325 43823.121094 133.333054 1259.25 158.117615 1611.22998 166.122971 4115.819824 175.144501 6778.399902 181.133698 7928.569824 185.174606 1779.869995 186.091522 1531.98999 199.879272 1284.540039 200.903763 1241.25 201.077393 1407.140015 202.440994 1458.040039 209.128387 117858.703125 227.138687 41503.53125 228.159546 2013.079956 255.169144 7143.779785 288.261292 1336.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016288282 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_207.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288282 SCANS=8608 51.052841 1096.530029 54.400341 1112.449951 69.07058 3901.5 71.04982 8482.870117 74.76812 1478.650024 82.065582 1992.76001 84.081169 1834.98999 84.92672 1299.099976 86.097107 1528.420044 89.377991 1207.880005 90.055557 5264.310059 90.977318 3086.300049 98.060493 5351.560059 99.044563 80905.796875 102.055206 1895.540039 110.060463 11196.959961 111.187157 1643.199951 112.07608 8507.200195 124.404312 1469.27002 125.386429 1364.869995 129.102325 43823.121094 133.333054 1259.25 158.117615 1611.22998 166.122971 4115.819824 175.144501 6778.399902 181.133698 7928.569824 185.174606 1779.869995 186.091522 1531.98999 199.879272 1284.540039 200.903763 1241.25 201.077393 1407.140015 202.440994 1458.040039 209.128387 117858.703125 227.138687 41503.53125 228.159546 2013.079956 255.169144 7143.779785 288.261292 1336.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016288284 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-10-13(19)16-9-6-5-7-11(15)14(20)21/h11H,2-10,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t11-/m0/s1 INCHIAUX=JMWPJJANXOWDEL-NSHDSACASA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288284 SCANS=8609 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288286 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)18-12(8-6-7-10-16)14(20)17-11(2)15(21)22/h11-12H,3-10,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=AOTRPDZUEFKQLS-RYUDHWBXSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288286 SCANS=8610 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288288 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-9-6-5-7-11(15)14(21)17-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m0/s1 INCHIAUX=MCXVFSKTAOLDCB-NSHDSACASA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288288 SCANS=8611 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288290 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-7-11(6)14(17-12(19)8-9(2)3)15(20)18-13(10(4)5)16(21)22/h9-11,13-14H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13+,14-/m1/s1 INCHIAUX=RKUVMKZJSHYPRE-KWCYVHTRSA-N PUBMED=AP_207.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288290 SCANS=8612 52.608299 1235.900024 57.210758 1203.630005 63.809109 1384.619995 71.085838 1398.47998 80.856552 1335.280029 92.55368 1430.569946 100.076172 35946.320312 101.060028 3639.899902 102.166199 1214.569946 103.788162 1534.689941 118.08622 2170.280029 121.064911 6374.290039 129.158646 1395.47998 144.080856 53731.179688 156.543503 1408.900024 172.075775 7247.689941 195.092056 5434.839844 198.149185 1749.910034 199.143997 7149.149902 200.128387 20392.099609 217.154678 4064.879883 268.698029 1442.160034 315.14975 9777.269531 315.2276 8791.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016288292 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_207.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288292 SCANS=8613 54.298561 1421.560059 56.32468 1311.630005 79.055038 3061.73999 91.054947 6095.919922 92.547493 1808.709961 93.055588 1737.339966 93.070427 7912.439941 95.049683 2287.969971 103.054733 37040.539062 107.049438 11542.709961 120.081078 996285.875 131.049332 26572.240234 132.267883 1793.790039 146.397018 1565.030029 149.059875 29757.539062 152.571487 1435.22998 158.597275 1714.01001 164.920441 2247.659912 166.086304 531169.4375 256.758087 1857.23999 333.244995 1671.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016288294 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288294 SCANS=8614 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288296 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288296 SCANS=8615 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288298 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_207.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288298 SCANS=8616 51.052841 1096.530029 54.400341 1112.449951 69.07058 3901.5 71.04982 8482.870117 74.76812 1478.650024 82.065582 1992.76001 84.081169 1834.98999 84.92672 1299.099976 86.097107 1528.420044 89.377991 1207.880005 90.055557 5264.310059 90.977318 3086.300049 98.060493 5351.560059 99.044563 80905.796875 102.055206 1895.540039 110.060463 11196.959961 111.187157 1643.199951 112.07608 8507.200195 124.404312 1469.27002 125.386429 1364.869995 129.102325 43823.121094 133.333054 1259.25 158.117615 1611.22998 166.122971 4115.819824 175.144501 6778.399902 181.133698 7928.569824 185.174606 1779.869995 186.091522 1531.98999 199.879272 1284.540039 200.903763 1241.25 201.077393 1407.140015 202.440994 1458.040039 209.128387 117858.703125 227.138687 41503.53125 228.159546 2013.079956 255.169144 7143.779785 288.261292 1336.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016288300 PEPMASS=274.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_glycine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C12H20N2O4/c1-8(2)6-10(15)14-5-3-4-9(14)12(18)13-7-11(16)17/h8-9H,3-7H2,1-2H3,(H,13,18)(H,16,17)/t9-/m0/s1 INCHIAUX=ZUAZUJHVVRPDFY-VIFPVBQESA-N PUBMED=AP_207.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288300 SCANS=8617 50.445919 1091.420044 57.070869 2377.060059 58.065899 3685.97998 58.074089 2230.550049 59.06937 1540.410034 70.062859 1560.140015 70.065964 17494.720703 71.086327 36667.621094 72.081482 5726.100098 73.084839 5582.069824 84.081383 5612.5 85.084702 5898.5 92.54702 3327.540039 95.037033 1366.280029 99.08094 25791.939453 110.520447 1351.430054 112.112427 11967.269531 112.390266 1265.98999 113.071358 38009.019531 113.109131 1696.880005 113.115913 14105.179688 114.055298 11413.209961 114.119057 5827.359863 115.087097 13544.05957 116.071022 1750.079956 116.107033 3164.77002 117.070641 1525.569946 127.111656 2883.290039 128.11554 6754.379883 129.117706 5287.209961 129.138916 2112.98999 130.14183 2932.560059 131.081589 6699.669922 131.090729 1386.890015 131.145416 1915.560059 133.942551 1262.640015 141.3582 1392.52002 144.080902 23972.869141 159.076477 157869.640625 176.103271 3303.209961 183.112106 2326.75 185.173019 2754.719971 186.175781 2895.949951 198.185547 2011.099976 199.188583 24760.769531 200.13855 2641.51001 200.19162 36419.808594 208.856476 1455.939941 209.574615 1368.109985 216.215286 1735.839966 217.218704 3844.709961 239.138794 4066.659912 256.245636 3123.060059 257.149414 43943.660156 257.249237 60901.949219 274.154419 9085.820312 274.275604 212615.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016288303 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-15-12-11-13-17(22)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=UGGLJOOTHZVUQT-AOIWGVFYSA-N PUBMED=AP_207.mzML:scan:2929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288303 SCANS=8618 51.99437 1440.319946 52.956951 1629.150024 57.07066 6557.919922 65.348953 1702.369995 72.081467 6343.790039 73.041161 1643.189941 74.024544 2101.040039 76.274559 1702.310059 77.127563 1848.550049 90.97213 1652.25 90.97747 2390.620117 98.060387 6185.02002 102.055542 9005.219727 111.94622 1923.420044 113.071327 35353.0 119.085899 14498.790039 120.089119 10922.30957 127.086609 6327.859863 127.111717 6232.439941 128.107635 1838.699951 130.086304 8490.75 132.290527 1641.130005 135.080353 1753.790039 136.083923 1890.109985 144.1017 1883.73999 145.060837 2029.23999 147.716415 1654.26001 149.003265 1560.219971 154.985611 1505.869995 155.117889 69295.117188 172.144211 2047.839966 173.092072 3886.98999 184.169632 46349.621094 198.123795 312432.3125 199.107086 6961.740234 219.998398 1582.459961 227.13884 27010.949219 244.165527 47040.679688 273.180878 2123.209961 290.20752 5418.450195 324.228149 24446.390625 370.270081 54831.21875 386.757263 1970.680054 398.305542 5493.77002 416.318604 17375.929688 421.085022 1631.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016288305 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h4-10,12,14H,3,11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=ZUNTTZVJIPFOOD-USZOJTKQSA-N PUBMED=AP_207.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288305 SCANS=8619 64.891533 1307.040039 70.066063 1388.650024 84.081444 13343.790039 86.097054 17686.599609 91.054993 3442.580078 93.070312 7304.129883 95.049812 1897.76001 96.296173 1357.170044 98.096931 17366.519531 103.054527 3842.560059 103.123299 13821.75 110.549721 1421.280029 115.122971 2359.899902 119.049789 1874.609985 121.065063 239439.8125 123.044319 2074.350098 136.075714 8695.269531 138.091461 58386.96875 145.065002 1765.800049 147.044678 1805.26001 160.075546 8723.400391 160.224289 1535.849976 162.091736 3131.590088 165.054153 7239.819824 172.075378 15453.019531 172.298965 1364.959961 174.091064 4069.350098 182.081253 7151.430176 189.102631 6597.339844 200.07077 10730.230469 204.498123 1478.52002 217.097 4222.129883 224.079147 2001.780029 248.139633 2628.340088 284.175598 1804.599976 285.159149 4649.240234 302.18631 24077.400391 319.15332 4432.700195 319.212585 22281.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016288307 PEPMASS=503.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(33)31-26(23-25-20-17-16-18-21-25)29(34)32-28(24(2)3)30(35)36/h16-18,20-21,24,26,28H,4-15,19,22-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)/t26-,28-/m0/s1 INCHIAUX=VHUUBPVAFAZHGE-XCZPVHLTSA-N PUBMED=AP_207.mzML:scan:2688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288307 SCANS=8620 63.962799 1505.650024 69.070801 1902.939941 72.59845 1827.890015 80.228996 1639.709961 86.097107 12013.620117 88.282654 2002.630005 114.091743 17065.150391 114.777931 1787.469971 131.118042 47396.328125 143.351196 1808.27002 159.11795 2425.790039 199.147659 2349.189941 457.376709 6662.0 475.390778 6380.529785 485.37439 36593.96875 503.385254 8721.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016288309 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)18-12(3)16(21)19-14(17(22)23)10-13-8-6-5-7-9-13/h4-9,12,14H,10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=HNBHWENQHMZTSZ-LMXVOCTKSA-N PUBMED=AP_207.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288309 SCANS=8621 64.891533 1307.040039 70.066063 1388.650024 84.081444 13343.790039 86.097054 17686.599609 91.054993 3442.580078 93.070312 7304.129883 95.049812 1897.76001 96.296173 1357.170044 98.096931 17366.519531 103.054527 3842.560059 103.123299 13821.75 110.549721 1421.280029 115.122971 2359.899902 119.049789 1874.609985 121.065063 239439.8125 123.044319 2074.350098 136.075714 8695.269531 138.091461 58386.96875 145.065002 1765.800049 147.044678 1805.26001 160.075546 8723.400391 160.224289 1535.849976 162.091736 3131.590088 165.054153 7239.819824 172.075378 15453.019531 172.298965 1364.959961 174.091064 4069.350098 182.081253 7151.430176 189.102631 6597.339844 200.07077 10730.230469 204.498123 1478.52002 217.097 4222.129883 224.079147 2001.780029 248.139633 2628.340088 284.175598 1804.599976 285.159149 4649.240234 302.18631 24077.400391 319.15332 4432.700195 319.212585 22281.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016288311 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_207.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288311 SCANS=8622 51.417259 1062.51001 58.737782 1064.530029 79.434174 1440.27002 84.081596 2555.129883 86.096916 3730.919922 90.052544 1223.199951 102.055733 1802.699951 104.053307 4945.560059 112.112846 1948.969971 129.101578 1715.560059 129.138428 1535.099976 132.101913 1738.23999 133.031738 5905.310059 139.038849 2158.26001 146.619232 1322.199951 150.058395 13565.110352 152.184006 1332.319946 163.427277 1337.170044 169.01796 1852.339966 187.02861 1497.089966 192.033646 1883.73999 194.049011 3280.76001 198.031586 1368.079956 212.058563 1443.670044 238.039261 5217.279785 256.049561 9418.919922 266.033478 3580.48999 307.1651 2956.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016288314 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288314 SCANS=8623 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288316 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)17-11(18)6-5-10(15)13(20)16-9(3)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,20)(H,21,22)(H,17,18,19)/t8?,9-,10-/m0/s1 INCHIAUX=VHIFACDBQFIAEL-AGROOBSYSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288316 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288316 SCANS=8624 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288318 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_207.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288318 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288318 SCANS=8625 54.298561 1421.560059 56.32468 1311.630005 79.055038 3061.73999 91.054947 6095.919922 92.547493 1808.709961 93.055588 1737.339966 93.070427 7912.439941 95.049683 2287.969971 103.054733 37040.539062 107.049438 11542.709961 120.081078 996285.875 131.049332 26572.240234 132.267883 1793.790039 146.397018 1565.030029 149.059875 29757.539062 152.571487 1435.22998 158.597275 1714.01001 164.920441 2247.659912 166.086304 531169.4375 256.758087 1857.23999 333.244995 1671.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016288320 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_207.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288320 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288320 SCANS=8626 51.052841 1096.530029 54.400341 1112.449951 69.07058 3901.5 71.04982 8482.870117 74.76812 1478.650024 82.065582 1992.76001 84.081169 1834.98999 84.92672 1299.099976 86.097107 1528.420044 89.377991 1207.880005 90.055557 5264.310059 90.977318 3086.300049 98.060493 5351.560059 99.044563 80905.796875 102.055206 1895.540039 110.060463 11196.959961 111.187157 1643.199951 112.07608 8507.200195 124.404312 1469.27002 125.386429 1364.869995 129.102325 43823.121094 133.333054 1259.25 158.117615 1611.22998 166.122971 4115.819824 175.144501 6778.399902 181.133698 7928.569824 185.174606 1779.869995 186.091522 1531.98999 199.879272 1284.540039 200.903763 1241.25 201.077393 1407.140015 202.440994 1458.040039 209.128387 117858.703125 227.138687 41503.53125 228.159546 2013.079956 255.169144 7143.779785 288.261292 1336.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016288322 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-9(2)7-12(17-13(19)8-10(3)4)15(20)18-14(11(5)6)16(21)22/h9-12,14H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=HFSKOTRBCQQNIS-JSGCOSHPSA-N PUBMED=AP_207.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288322 SCANS=8627 52.608299 1235.900024 57.210758 1203.630005 63.809109 1384.619995 71.085838 1398.47998 80.856552 1335.280029 92.55368 1430.569946 100.076172 35946.320312 101.060028 3639.899902 102.166199 1214.569946 103.788162 1534.689941 118.08622 2170.280029 121.064911 6374.290039 129.158646 1395.47998 144.080856 53731.179688 156.543503 1408.900024 172.075775 7247.689941 195.092056 5434.839844 198.149185 1749.910034 199.143997 7149.149902 200.128387 20392.099609 217.154678 4064.879883 268.698029 1442.160034 315.14975 9777.269531 315.2276 8791.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016288324 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-9-13(19)17-11(14(20)21)6-4-5-7-15/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=QGWPBINYJBBEGP-DTIOYNMSSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288324 SCANS=8628 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288326 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-11(6-4-5-7-15)14(21)16-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=QHCZFHCOWUKHGU-DTIOYNMSSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288326 SCANS=8629 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288328 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_D-isoleucine_L-lysine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)31-26(23(3)5-2)27(33)30-24(28(34)35)20-18-19-22-29/h23-24,26H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t23-,24+,26-/m1/s1 INCHIAUX=SRNUZQZPIJOKEK-RMTZWNOUSA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288328 SCANS=8630 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288330 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-isoleucine_L-lysine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)31-26(23(3)5-2)27(33)30-22-19-18-20-24(29)28(34)35/h23-24,26H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t23-,24-,26-/m0/s1 INCHIAUX=VHCZXPDTLUEKDN-GNKBHMEESA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288330 SCANS=8631 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288332 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)16-9(3)13(20)17-11(18)6-5-10(15)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,19)(H,21,22)(H,17,18,20)/t8?,9-,10-/m0/s1 INCHIAUX=PTORRRPLAVCANT-AGROOBSYSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288332 SCANS=8632 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288334 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-7-8-11(6)14(19)17-12(9(2)3)15(20)18-13(10(4)5)16(21)22/h9-13H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=KLRXGSJNEQVURK-SPOOISQMSA-N PUBMED=AP_207.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288334 SCANS=8633 52.608299 1235.900024 57.210758 1203.630005 63.809109 1384.619995 71.085838 1398.47998 80.856552 1335.280029 92.55368 1430.569946 100.076172 35946.320312 101.060028 3639.899902 102.166199 1214.569946 103.788162 1534.689941 118.08622 2170.280029 121.064911 6374.290039 129.158646 1395.47998 144.080856 53731.179688 156.543503 1408.900024 172.075775 7247.689941 195.092056 5434.839844 198.149185 1749.910034 199.143997 7149.149902 200.128387 20392.099609 217.154678 4064.879883 268.698029 1442.160034 315.14975 9777.269531 315.2276 8791.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016288336 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)18-12(2)16(21)19-14(17(22)23)11-13-8-6-5-7-9-13/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=HKHPAOIGKMRMDN-JSGCOSHPSA-N PUBMED=AP_207.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288336 SCANS=8634 64.891533 1307.040039 70.066063 1388.650024 84.081444 13343.790039 86.097054 17686.599609 91.054993 3442.580078 93.070312 7304.129883 95.049812 1897.76001 96.296173 1357.170044 98.096931 17366.519531 103.054527 3842.560059 103.123299 13821.75 110.549721 1421.280029 115.122971 2359.899902 119.049789 1874.609985 121.065063 239439.8125 123.044319 2074.350098 136.075714 8695.269531 138.091461 58386.96875 145.065002 1765.800049 147.044678 1805.26001 160.075546 8723.400391 160.224289 1535.849976 162.091736 3131.590088 165.054153 7239.819824 172.075378 15453.019531 172.298965 1364.959961 174.091064 4069.350098 182.081253 7151.430176 189.102631 6597.339844 200.07077 10730.230469 204.498123 1478.52002 217.097 4222.129883 224.079147 2001.780029 248.139633 2628.340088 284.175598 1804.599976 285.159149 4649.240234 302.18631 24077.400391 319.15332 4432.700195 319.212585 22281.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016288338 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-serine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-12(18)15-10(2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=HYHBQYJFKRNMJN-QWRGUYRKSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288338 SCANS=8635 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288340 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_207.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288340 SCANS=8636 50.267361 1271.859985 51.79134 1109.839966 53.168228 1103.339966 61.49852 1251.560059 73.397476 1681.839966 75.449333 1349.369995 84.081398 6574.180176 86.09713 8770.620117 91.055 7714.279785 94.131363 1307.359985 95.049797 2705.080078 107.5625 1341.040039 112.112068 1644.900024 119.049362 16885.359375 123.044357 29945.609375 136.075714 91777.25 147.044327 14161.530273 165.054642 78821.726562 172.075775 5978.759766 176.03688 2199.879883 182.081192 75551.601562 186.021805 2190.52002 188.036606 2407.159912 188.21521 1849.810059 200.070953 3155.080078 204.032578 2037.280029 232.026978 3678.709961 289.121246 5318.399902 299.105194 2542.689941 317.115387 20431.929688 346.175385 5789.089844 363.20224 3023.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016288343 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288343 SCANS=8637 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288345 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288345 SCANS=8638 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288347 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_207.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288347 SCANS=8639 50.267361 1271.859985 51.79134 1109.839966 53.168228 1103.339966 61.49852 1251.560059 73.397476 1681.839966 75.449333 1349.369995 84.081398 6574.180176 86.09713 8770.620117 91.055 7714.279785 94.131363 1307.359985 95.049797 2705.080078 107.5625 1341.040039 112.112068 1644.900024 119.049362 16885.359375 123.044357 29945.609375 136.075714 91777.25 147.044327 14161.530273 165.054642 78821.726562 172.075775 5978.759766 176.03688 2199.879883 182.081192 75551.601562 186.021805 2190.52002 188.036606 2407.159912 188.21521 1849.810059 200.070953 3155.080078 204.032578 2037.280029 232.026978 3678.709961 289.121246 5318.399902 299.105194 2542.689941 317.115387 20431.929688 346.175385 5789.089844 363.20224 3023.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016288349 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_207.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288349 SCANS=8640 51.052841 1096.530029 54.400341 1112.449951 69.07058 3901.5 71.04982 8482.870117 74.76812 1478.650024 82.065582 1992.76001 84.081169 1834.98999 84.92672 1299.099976 86.097107 1528.420044 89.377991 1207.880005 90.055557 5264.310059 90.977318 3086.300049 98.060493 5351.560059 99.044563 80905.796875 102.055206 1895.540039 110.060463 11196.959961 111.187157 1643.199951 112.07608 8507.200195 124.404312 1469.27002 125.386429 1364.869995 129.102325 43823.121094 133.333054 1259.25 158.117615 1611.22998 166.122971 4115.819824 175.144501 6778.399902 181.133698 7928.569824 185.174606 1779.869995 186.091522 1531.98999 199.879272 1284.540039 200.903763 1241.25 201.077393 1407.140015 202.440994 1458.040039 209.128387 117858.703125 227.138687 41503.53125 228.159546 2013.079956 255.169144 7143.779785 288.261292 1336.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016288351 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)16-9(3)13(20)17-10(14(21)22)6-7-11(15)18/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=GUCRRRQOAYAIAX-AGROOBSYSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288351 SCANS=8641 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288353 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_207.mzML:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288353 SCANS=8642 62.17791 1283.130005 62.521721 1250.650024 64.416786 1184.199951 66.294182 1172.290039 73.296677 1274.359985 74.772369 1376.680054 87.044777 11882.389648 90.97728 2299.969971 94.06562 1750.680054 99.748817 1516.300049 100.442017 1337.949951 106.065376 2655.689941 115.03936 9413.179688 115.075813 8281.070312 120.044571 21597.050781 130.065247 34594.160156 143.070404 41192.789062 144.04422 3248.169922 144.080963 20585.740234 148.075699 78363.976562 152.916382 1518.640015 154.065338 2256.419922 158.046844 2368.360107 158.060028 45869.679688 162.091354 57182.5 172.075592 36372.171875 176.070557 1818.829956 190.072266 1264.189941 190.086258 73927.90625 200.070541 45276.851562 218.081085 122808.1875 234.960739 5046.709961 236.128036 6207.370117 246.112228 4752.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016288356 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-alanine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C27H53N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(33)31-22(2)25(34)32-23(26(35)36)19-18-21-30-27(28)29/h22-23H,3-21H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H4,28,29,30)/t22-,23-/m0/s1 INCHIAUX=OVCJJPVKSWQOOO-GOTSBHOMSA-N PUBMED=AP_207.mzML:scan:3098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288356 SCANS=8643 55.05505 2494.689941 55.978569 2007.97998 56.74987 1807.119995 57.070591 8857.519531 65.418793 2022.699951 67.054871 3700.590088 69.070457 3976.340088 71.081444 2151.659912 71.086082 5372.259766 71.272247 2111.5 72.045273 13116.339844 74.060898 4878.580078 79.054863 2560.929932 81.070328 8676.089844 84.541283 2031.880005 85.065147 2193.23999 85.101639 5075.75 86.060699 2350.649902 88.072128 2546.969971 88.076347 27802.570312 88.112457 7486.02002 89.060364 137241.046875 89.079582 3156.969971 91.054459 4592.259766 93.070236 5985.680176 93.328629 2219.959961 95.086197 11296.379883 97.101547 2571.590088 102.09198 19528.300781 103.094788 4412.850098 105.070259 10611.709961 107.048927 3492.209961 107.070503 10131.519531 107.085892 12791.820312 109.101532 8260.219727 114.09137 3171.090088 116.10717 7710.240234 119.08551 6366.22998 121.065193 22080.669922 121.101273 9111.009766 123.080658 2874.219971 128.107147 27142.009766 129.070251 2095.320068 130.086365 7868.970215 130.122513 6171.299805 131.070419 2839.949951 131.085632 5497.629883 133.08606 160921.796875 133.101608 5829.029785 135.080276 3582.159912 135.116852 6797.319824 138.09082 7072.189941 142.122711 7113.870117 143.085205 2906.110107 144.081116 10679.5 144.137726 4584.430176 145.083862 3513.590088 145.101212 7874.209961 145.140335 2914.090088 147.116867 9188.040039 149.096512 2218.330078 149.132141 5092.509766 156.138184 4127.209961 157.10083 4988.200195 158.15358 7051.290039 159.116791 21339.609375 159.157486 3945.75 161.132477 8350.080078 170.117096 6598.430176 171.11615 4076.189941 172.169922 3784.75 173.132507 5772.709961 175.110809 5585.799805 175.14769 3203.219971 177.112305 48386.410156 177.127197 6892.700195 182.301361 2767.149902 183.100784 2850.280029 185.005844 2301.0 185.132965 5398.089844 186.185333 105900.773438 187.147751 2876.459961 187.188812 54399.199219 195.123703 3073.449951 199.148132 5425.200195 200.198395 2500.300049 208.170639 2702.72998 209.133514 3322.649902 213.162994 3772.810059 220.169876 2706.699951 221.139053 5300.359863 222.185059 3358.290039 231.172729 2350.959961 239.149048 12155.669922 256.263397 934460.25 257.266724 892041.0 283.174927 9342.580078 319.241058 3885.649902 327.200714 62759.050781 337.251923 6511.200195 352.356781 4543.02002 356.769196 2897.110107 382.310883 17544.740234 400.321136 123597.492188 512.373352 162621.78125 512.484924 4965.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016288358 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-lysine_glycine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(32)30-23-20-19-21-25(29)28(35)31-24-27(33)34/h25H,2-24,29H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t25-/m0/s1 INCHIAUX=HMUITEOSGOAJSQ-VWLOTQADSA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288358 SCANS=8644 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288360 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_207.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288360 SCANS=8645 50.267361 1271.859985 51.79134 1109.839966 53.168228 1103.339966 61.49852 1251.560059 73.397476 1681.839966 75.449333 1349.369995 84.081398 6574.180176 86.09713 8770.620117 91.055 7714.279785 94.131363 1307.359985 95.049797 2705.080078 107.5625 1341.040039 112.112068 1644.900024 119.049362 16885.359375 123.044357 29945.609375 136.075714 91777.25 147.044327 14161.530273 165.054642 78821.726562 172.075775 5978.759766 176.03688 2199.879883 182.081192 75551.601562 186.021805 2190.52002 188.036606 2407.159912 188.21521 1849.810059 200.070953 3155.080078 204.032578 2037.280029 232.026978 3678.709961 289.121246 5318.399902 299.105194 2542.689941 317.115387 20431.929688 346.175385 5789.089844 363.20224 3023.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016288362 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_207.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288362 SCANS=8646 51.052841 1096.530029 54.400341 1112.449951 69.07058 3901.5 71.04982 8482.870117 74.76812 1478.650024 82.065582 1992.76001 84.081169 1834.98999 84.92672 1299.099976 86.097107 1528.420044 89.377991 1207.880005 90.055557 5264.310059 90.977318 3086.300049 98.060493 5351.560059 99.044563 80905.796875 102.055206 1895.540039 110.060463 11196.959961 111.187157 1643.199951 112.07608 8507.200195 124.404312 1469.27002 125.386429 1364.869995 129.102325 43823.121094 133.333054 1259.25 158.117615 1611.22998 166.122971 4115.819824 175.144501 6778.399902 181.133698 7928.569824 185.174606 1779.869995 186.091522 1531.98999 199.879272 1284.540039 200.903763 1241.25 201.077393 1407.140015 202.440994 1458.040039 209.128387 117858.703125 227.138687 41503.53125 228.159546 2013.079956 255.169144 7143.779785 288.261292 1336.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016288364 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)16-9-12(18)17-11(14(20)21)7-4-5-8-15/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=YQNDFZWIVCPYIG-DTIOYNMSSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288364 SCANS=8647 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288366 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-alanine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C27H53N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(33)31-22(2)25(34)32-27(29)30-21-18-19-23(28)26(35)36/h22-23H,3-21,28H2,1-2H3,(H,31,33)(H,35,36)(H3,29,30,32,34)/t22-,23-/m0/s1 INCHIAUX=ALHJETGZOKSKIL-GOTSBHOMSA-N PUBMED=AP_207.mzML:scan:3098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288366 SCANS=8648 55.05505 2494.689941 55.978569 2007.97998 56.74987 1807.119995 57.070591 8857.519531 65.418793 2022.699951 67.054871 3700.590088 69.070457 3976.340088 71.081444 2151.659912 71.086082 5372.259766 71.272247 2111.5 72.045273 13116.339844 74.060898 4878.580078 79.054863 2560.929932 81.070328 8676.089844 84.541283 2031.880005 85.065147 2193.23999 85.101639 5075.75 86.060699 2350.649902 88.072128 2546.969971 88.076347 27802.570312 88.112457 7486.02002 89.060364 137241.046875 89.079582 3156.969971 91.054459 4592.259766 93.070236 5985.680176 93.328629 2219.959961 95.086197 11296.379883 97.101547 2571.590088 102.09198 19528.300781 103.094788 4412.850098 105.070259 10611.709961 107.048927 3492.209961 107.070503 10131.519531 107.085892 12791.820312 109.101532 8260.219727 114.09137 3171.090088 116.10717 7710.240234 119.08551 6366.22998 121.065193 22080.669922 121.101273 9111.009766 123.080658 2874.219971 128.107147 27142.009766 129.070251 2095.320068 130.086365 7868.970215 130.122513 6171.299805 131.070419 2839.949951 131.085632 5497.629883 133.08606 160921.796875 133.101608 5829.029785 135.080276 3582.159912 135.116852 6797.319824 138.09082 7072.189941 142.122711 7113.870117 143.085205 2906.110107 144.081116 10679.5 144.137726 4584.430176 145.083862 3513.590088 145.101212 7874.209961 145.140335 2914.090088 147.116867 9188.040039 149.096512 2218.330078 149.132141 5092.509766 156.138184 4127.209961 157.10083 4988.200195 158.15358 7051.290039 159.116791 21339.609375 159.157486 3945.75 161.132477 8350.080078 170.117096 6598.430176 171.11615 4076.189941 172.169922 3784.75 173.132507 5772.709961 175.110809 5585.799805 175.14769 3203.219971 177.112305 48386.410156 177.127197 6892.700195 182.301361 2767.149902 183.100784 2850.280029 185.005844 2301.0 185.132965 5398.089844 186.185333 105900.773438 187.147751 2876.459961 187.188812 54399.199219 195.123703 3073.449951 199.148132 5425.200195 200.198395 2500.300049 208.170639 2702.72998 209.133514 3322.649902 213.162994 3772.810059 220.169876 2706.699951 221.139053 5300.359863 222.185059 3358.290039 231.172729 2350.959961 239.149048 12155.669922 256.263397 934460.25 257.266724 892041.0 283.174927 9342.580078 319.241058 3885.649902 327.200714 62759.050781 337.251923 6511.200195 352.356781 4543.02002 356.769196 2897.110107 382.310883 17544.740234 400.321136 123597.492188 512.373352 162621.78125 512.484924 4965.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016288368 PEPMASS=529.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h16-18,21-22,28-29H,2-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/t28-,29-/m0/s1 INCHIAUX=UQRJCTWGDQIPGY-VMPREFPWSA-N PUBMED=AP_207.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288368 SCANS=8649 52.793018 1636.680054 58.192471 1488.160034 63.149651 1543.939941 67.054947 1980.0 69.034317 30706.259766 72.081596 23667.619141 85.065536 3007.129883 87.746719 1752.050049 92.546303 2083.300049 93.070473 3392.030029 94.54081 2086.01001 95.086243 2402.620117 98.060608 24804.710938 104.557991 1720.150024 105.070129 2150.48999 112.112518 4716.049805 116.071136 2869.340088 123.080757 2211.379883 139.12352 2641.679932 140.107025 257528.625 145.101746 2894.72998 147.116837 2299.5 148.217789 1956.199951 155.117767 2320.26001 157.133606 226723.90625 159.116501 4011.139893 161.096329 4004.370117 173.097351 2077.570068 175.112488 3283.959961 175.12709 2307.330078 337.252747 4228.5 426.335297 10818.910156 443.36026 5204.509766 444.346558 19167.330078 493.37915 3029.879883 511.389221 115286.851562 529.399353 73556.492188 529.47699 3819.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016288370 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-11(7-5-6-9-15)14(21)16-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1 INCHIAUX=SWIMRAZNMLGDTL-NSHDSACASA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288370 SCANS=8650 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288372 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_207.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288372 SCANS=8651 51.052841 1096.530029 54.400341 1112.449951 69.07058 3901.5 71.04982 8482.870117 74.76812 1478.650024 82.065582 1992.76001 84.081169 1834.98999 84.92672 1299.099976 86.097107 1528.420044 89.377991 1207.880005 90.055557 5264.310059 90.977318 3086.300049 98.060493 5351.560059 99.044563 80905.796875 102.055206 1895.540039 110.060463 11196.959961 111.187157 1643.199951 112.07608 8507.200195 124.404312 1469.27002 125.386429 1364.869995 129.102325 43823.121094 133.333054 1259.25 158.117615 1611.22998 166.122971 4115.819824 175.144501 6778.399902 181.133698 7928.569824 185.174606 1779.869995 186.091522 1531.98999 199.879272 1284.540039 200.903763 1241.25 201.077393 1407.140015 202.440994 1458.040039 209.128387 117858.703125 227.138687 41503.53125 228.159546 2013.079956 255.169144 7143.779785 288.261292 1336.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016288374 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_207.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288374 SCANS=8652 54.298561 1421.560059 56.32468 1311.630005 79.055038 3061.73999 91.054947 6095.919922 92.547493 1808.709961 93.055588 1737.339966 93.070427 7912.439941 95.049683 2287.969971 103.054733 37040.539062 107.049438 11542.709961 120.081078 996285.875 131.049332 26572.240234 132.267883 1793.790039 146.397018 1565.030029 149.059875 29757.539062 152.571487 1435.22998 158.597275 1714.01001 164.920441 2247.659912 166.086304 531169.4375 256.758087 1857.23999 333.244995 1671.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016288376 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-15-12-11-13-17(22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=VMHBLVHCYMJWSF-AOIWGVFYSA-N PUBMED=AP_207.mzML:scan:2929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288376 SCANS=8653 51.99437 1440.319946 52.956951 1629.150024 57.07066 6557.919922 65.348953 1702.369995 72.081467 6343.790039 73.041161 1643.189941 74.024544 2101.040039 76.274559 1702.310059 77.127563 1848.550049 90.97213 1652.25 90.97747 2390.620117 98.060387 6185.02002 102.055542 9005.219727 111.94622 1923.420044 113.071327 35353.0 119.085899 14498.790039 120.089119 10922.30957 127.086609 6327.859863 127.111717 6232.439941 128.107635 1838.699951 130.086304 8490.75 132.290527 1641.130005 135.080353 1753.790039 136.083923 1890.109985 144.1017 1883.73999 145.060837 2029.23999 147.716415 1654.26001 149.003265 1560.219971 154.985611 1505.869995 155.117889 69295.117188 172.144211 2047.839966 173.092072 3886.98999 184.169632 46349.621094 198.123795 312432.3125 199.107086 6961.740234 219.998398 1582.459961 227.13884 27010.949219 244.165527 47040.679688 273.180878 2123.209961 290.20752 5418.450195 324.228149 24446.390625 370.270081 54831.21875 386.757263 1970.680054 398.305542 5493.77002 416.318604 17375.929688 421.085022 1631.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016288378 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-5-6-7-8-9-10-13(19)18-14(11(2)3)15(20)17-12(4)16(21)22/h11-12,14H,5-10H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=BZUJHKIKRPYNTO-JSGCOSHPSA-N PUBMED=AP_207.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288378 SCANS=8654 52.608299 1235.900024 57.210758 1203.630005 63.809109 1384.619995 71.085838 1398.47998 80.856552 1335.280029 92.55368 1430.569946 100.076172 35946.320312 101.060028 3639.899902 102.166199 1214.569946 103.788162 1534.689941 118.08622 2170.280029 121.064911 6374.290039 129.158646 1395.47998 144.080856 53731.179688 156.543503 1408.900024 172.075775 7247.689941 195.092056 5434.839844 198.149185 1749.910034 199.143997 7149.149902 200.128387 20392.099609 217.154678 4064.879883 268.698029 1442.160034 315.14975 9777.269531 315.2276 8791.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016288380 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_207.mzML:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288380 SCANS=8655 62.17791 1283.130005 62.521721 1250.650024 64.416786 1184.199951 66.294182 1172.290039 73.296677 1274.359985 74.772369 1376.680054 87.044777 11882.389648 90.97728 2299.969971 94.06562 1750.680054 99.748817 1516.300049 100.442017 1337.949951 106.065376 2655.689941 115.03936 9413.179688 115.075813 8281.070312 120.044571 21597.050781 130.065247 34594.160156 143.070404 41192.789062 144.04422 3248.169922 144.080963 20585.740234 148.075699 78363.976562 152.916382 1518.640015 154.065338 2256.419922 158.046844 2368.360107 158.060028 45869.679688 162.091354 57182.5 172.075592 36372.171875 176.070557 1818.829956 190.072266 1264.189941 190.086258 73927.90625 200.070541 45276.851562 218.081085 122808.1875 234.960739 5046.709961 236.128036 6207.370117 246.112228 4752.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016288383 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-leucine_L-lysine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C28H55N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(32)31-25(22-23(2)3)27(33)30-21-18-17-19-24(29)28(34)35/h23-25H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=UDXAZDKZXIXJQM-DQEYMECFSA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288383 SCANS=8656 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288385 PEPMASS=529.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h16-18,21-22,28-29H,2-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/t28-,29-/m0/s1 INCHIAUX=YFPQPXUECDHREZ-VMPREFPWSA-N PUBMED=AP_207.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288385 SCANS=8657 52.793018 1636.680054 58.192471 1488.160034 63.149651 1543.939941 67.054947 1980.0 69.034317 30706.259766 72.081596 23667.619141 85.065536 3007.129883 87.746719 1752.050049 92.546303 2083.300049 93.070473 3392.030029 94.54081 2086.01001 95.086243 2402.620117 98.060608 24804.710938 104.557991 1720.150024 105.070129 2150.48999 112.112518 4716.049805 116.071136 2869.340088 123.080757 2211.379883 139.12352 2641.679932 140.107025 257528.625 145.101746 2894.72998 147.116837 2299.5 148.217789 1956.199951 155.117767 2320.26001 157.133606 226723.90625 159.116501 4011.139893 161.096329 4004.370117 173.097351 2077.570068 175.112488 3283.959961 175.12709 2307.330078 337.252747 4228.5 426.335297 10818.910156 443.36026 5204.509766 444.346558 19167.330078 493.37915 3029.879883 511.389221 115286.851562 529.399353 73556.492188 529.47699 3819.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016288387 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(36)34-30(25(2)3)31(37)33-28(32(38)39)24-26-20-22-27(35)23-21-26/h20-23,25,28,30,35H,4-19,24H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t28-,30-/m0/s1 INCHIAUX=LVFIPVQUVIKBBZ-JDXGNMNLSA-N PUBMED=AP_207.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288387 SCANS=8658 50.225342 5109.799805 52.832191 4712.27002 57.070709 16784.369141 57.939091 4824.549805 67.055107 49945.019531 69.034126 5687.609863 69.070717 220262.53125 74.024384 5729.859863 75.836647 5860.540039 79.054863 24797.570312 79.716972 5418.77002 81.070572 54800.929688 83.086143 11210.820312 84.081413 26070.589844 85.065483 115317.5 86.097076 105386.101562 91.05471 38170.648438 93.070457 61696.039062 95.049927 9030.849609 95.086197 86826.59375 100.217056 5161.97998 102.05542 45870.949219 105.070442 49339.640625 107.049522 11243.990234 107.085876 87595.34375 107.378143 6456.649902 109.065399 13209.0 109.101692 41469.371094 111.080856 9811.790039 112.076118 694113.4375 117.070236 9854.179688 119.08564 51396.609375 121.064957 65869.898438 121.101334 47610.109375 121.108597 6980.169922 123.08049 35568.429688 123.117111 15092.209961 128.483139 5483.029785 129.102432 2973191.5 130.086349 39176.511719 131.085541 40118.941406 133.101196 43458.46875 135.080292 40241.628906 135.116684 48767.210938 137.0961 37718.910156 143.085663 31686.939453 143.787628 6605.660156 145.101227 56596.941406 147.080551 22838.880859 147.11647 43410.160156 149.096359 27249.740234 149.132828 19405.300781 155.085815 17932.160156 157.101349 53721.371094 158.117844 44896.941406 159.081039 15034.679688 159.116806 86143.851562 161.0961 67316.320312 161.131836 47481.269531 163.111664 25402.009766 163.148361 9191.19043 169.1017 11217.419922 171.116638 28958.869141 173.096161 51373.320312 173.132629 47206.800781 175.111877 144329.953125 175.144302 185880.5625 177.127853 13460.889648 181.101166 9179.620117 183.117233 24721.689453 185.132812 28760.949219 187.111877 22968.330078 187.148529 19454.730469 189.16362 15003.240234 195.116516 8585.679688 197.132523 20060.439453 199.148727 32744.279297 201.127228 40725.890625 201.164383 29717.539062 203.142715 14282.120117 209.132629 18082.289062 211.146561 36462.070312 213.128433 11004.099609 213.164215 19036.429688 215.142868 34437.140625 215.179443 35186.109375 215.206696 5594.299805 223.149155 15037.990234 225.162674 16126.009766 227.1436 37474.570312 227.178726 14243.860352 229.158371 63658.429688 231.17485 16672.060547 237.163467 15676.370117 239.179016 11633.179688 241.159027 17003.150391 243.174973 26246.220703 249.164597 8631.589844 251.178711 14437.679688 253.194916 15316.759766 255.174484 20700.929688 257.189575 13954.69043 263.177124 10997.599609 269.189209 10916.480469 271.20636 29397.099609 281.190277 8176.399902 291.208191 7603.560059 304.474335 7093.319824 309.257324 10099.589844 319.241486 48703.191406 337.252472 132432.234375 337.294891 8042.830078 355.263245 200048.796875 355.593018 6216.930176 373.274902 17501.199219 421.703094 6780.72998 458.878693 7331.109863 465.346863 29760.650391 483.301483 8288.660156 483.358246 458988.8125 501.368683 2791448.25 529.399719 17867.830078 547.41217 44027.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016288389 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-7-11(6)14(17-12(19)8-9(2)3)15(20)18-13(10(4)5)16(21)22/h9-11,13-14H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-,14-/m0/s1 INCHIAUX=RKUVMKZJSHYPRE-UBHSHLNASA-N PUBMED=AP_207.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288389 SCANS=8659 52.608299 1235.900024 57.210758 1203.630005 63.809109 1384.619995 71.085838 1398.47998 80.856552 1335.280029 92.55368 1430.569946 100.076172 35946.320312 101.060028 3639.899902 102.166199 1214.569946 103.788162 1534.689941 118.08622 2170.280029 121.064911 6374.290039 129.158646 1395.47998 144.080856 53731.179688 156.543503 1408.900024 172.075775 7247.689941 195.092056 5434.839844 198.149185 1749.910034 199.143997 7149.149902 200.128387 20392.099609 217.154678 4064.879883 268.698029 1442.160034 315.14975 9777.269531 315.2276 8791.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016288391 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288391 SCANS=8660 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288393 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-7-11(6)8-12(19)17-13(9(2)3)15(20)18-14(10(4)5)16(21)22/h9-11,13-14H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t11?,13-,14-/m0/s1 INCHIAUX=BKMHVXPIDUUGAK-VNXPTHQBSA-N PUBMED=AP_207.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288393 SCANS=8661 52.608299 1235.900024 57.210758 1203.630005 63.809109 1384.619995 71.085838 1398.47998 80.856552 1335.280029 92.55368 1430.569946 100.076172 35946.320312 101.060028 3639.899902 102.166199 1214.569946 103.788162 1534.689941 118.08622 2170.280029 121.064911 6374.290039 129.158646 1395.47998 144.080856 53731.179688 156.543503 1408.900024 172.075775 7247.689941 195.092056 5434.839844 198.149185 1749.910034 199.143997 7149.149902 200.128387 20392.099609 217.154678 4064.879883 268.698029 1442.160034 315.14975 9777.269531 315.2276 8791.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016288395 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h4-10,12,14H,3,11H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/b10-4+/t12-,14-/m0/s1 INCHIAUX=RCACYUAJNWDHGJ-USZOJTKQSA-N PUBMED=AP_207.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288395 SCANS=8662 64.891533 1307.040039 70.066063 1388.650024 84.081444 13343.790039 86.097054 17686.599609 91.054993 3442.580078 93.070312 7304.129883 95.049812 1897.76001 96.296173 1357.170044 98.096931 17366.519531 103.054527 3842.560059 103.123299 13821.75 110.549721 1421.280029 115.122971 2359.899902 119.049789 1874.609985 121.065063 239439.8125 123.044319 2074.350098 136.075714 8695.269531 138.091461 58386.96875 145.065002 1765.800049 147.044678 1805.26001 160.075546 8723.400391 160.224289 1535.849976 162.091736 3131.590088 165.054153 7239.819824 172.075378 15453.019531 172.298965 1364.959961 174.091064 4069.350098 182.081253 7151.430176 189.102631 6597.339844 200.07077 10730.230469 204.498123 1478.52002 217.097 4222.129883 224.079147 2001.780029 248.139633 2628.340088 284.175598 1804.599976 285.159149 4649.240234 302.18631 24077.400391 319.15332 4432.700195 319.212585 22281.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016288397 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_207.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288397 SCANS=8663 50.267361 1271.859985 51.79134 1109.839966 53.168228 1103.339966 61.49852 1251.560059 73.397476 1681.839966 75.449333 1349.369995 84.081398 6574.180176 86.09713 8770.620117 91.055 7714.279785 94.131363 1307.359985 95.049797 2705.080078 107.5625 1341.040039 112.112068 1644.900024 119.049362 16885.359375 123.044357 29945.609375 136.075714 91777.25 147.044327 14161.530273 165.054642 78821.726562 172.075775 5978.759766 176.03688 2199.879883 182.081192 75551.601562 186.021805 2190.52002 188.036606 2407.159912 188.21521 1849.810059 200.070953 3155.080078 204.032578 2037.280029 232.026978 3678.709961 289.121246 5318.399902 299.105194 2542.689941 317.115387 20431.929688 346.175385 5789.089844 363.20224 3023.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016288399 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-lysine_L-isoleucine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)30-24(20-18-19-22-29)27(33)31-26(28(34)35)23(3)5-2/h23-24,26H,4-22,29H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t23-,24-,26-/m0/s1 INCHIAUX=PQQUCBUVSCTQKJ-GNKBHMEESA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288399 SCANS=8664 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288401 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)18-12(8-5-6-9-16)14(20)17-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=PDKQWFOGKVACBC-RAMGSTBQSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288401 SCANS=8665 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288403 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288403 SCANS=8666 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288405 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)17-11(9(3)18)13(20)16-7-5-4-6-10(15)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=NVMPYGOQIXDQJY-VWYCJHECSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288405 SCANS=8667 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288407 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)17-8-6-5-7-12(16)14(20)18-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NRXVJBQFQGYRSQ-RAMGSTBQSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288407 SCANS=8668 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288409 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-proline (known isomers: 21; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O4/c1-4-9(2)8-12(17)15-10(3)13(18)16-7-5-6-11(16)14(19)20/h9-11H,4-8H2,1-3H3,(H,15,17)(H,19,20)/t9?,10-,11-/m0/s1 INCHIAUX=KINNSKNDCDZTPU-DVRYWGNFSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288409 SCANS=8669 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288411 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)17-11(2)14(20)18-12(15(21)22)8-6-7-10-16/h11-12H,3-10,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=WSDBWJHUZLTJQX-RYUDHWBXSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288411 SCANS=8670 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288413 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288413 SCANS=8671 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288415 PEPMASS=557.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)35-30(27-29-24-21-20-22-25-29)33(38)36-32(28(2)3)34(39)40/h11-12,20-22,24-25,28,30,32H,4-10,13-19,23,26-27H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/b12-11-/t30-,32-/m0/s1 INCHIAUX=UONLFOKMTFWLTK-TWGOSUNFSA-N PUBMED=AP_207.mzML:scan:2940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288415 SCANS=8672 50.039909 1892.050049 53.840889 1950.300049 55.055031 4324.839844 56.273548 1917.180054 57.0704 2097.0 64.495323 1819.079956 67.05481 3948.919922 69.070808 13650.469727 76.256493 1981.48999 83.049583 5883.149902 83.293869 1922.079956 84.081169 3547.540039 85.065231 4924.009766 86.097076 196204.25 91.054863 2290.060059 93.069939 5003.240234 95.049217 2486.840088 95.086067 4050.149902 100.076134 21224.570312 102.704201 2019.76001 103.123421 14661.230469 105.070541 4556.939941 107.085953 3013.570068 109.101624 3311.879883 112.076134 21729.580078 116.732674 2208.379883 119.085419 4292.649902 121.065079 4013.189941 121.10141 3750.800049 129.102005 2453.620117 131.085663 3317.300049 135.116089 2407.22998 145.101151 5233.25 150.349228 1850.599976 157.101212 3778.929932 159.117172 6331.569824 161.096161 4454.75 166.882233 2362.050049 168.138321 171102.296875 173.131927 3240.01001 175.11113 6852.649902 180.415543 2058.300049 185.164841 365740.1875 201.127319 2914.659912 201.162918 2572.709961 209.134445 2993.22998 211.148483 2125.919922 215.143356 2848.820068 272.030396 2434.909912 319.24353 2801.570068 337.251129 4762.879883 355.263763 8744.679688 439.37085 2766.139893 440.352539 20950.099609 457.379181 33968.089844 458.362976 28231.019531 475.389893 33358.25 496.972809 2398.679932 521.409058 5011.259766 539.420715 275017.5 557.431458 184940.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016288418 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-lysine_glycine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C28H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(32)31-25(21-19-20-23-29)28(35)30-24-27(33)34/h25H,2-24,29H2,1H3,(H,30,35)(H,31,32)(H,33,34)/t25-/m0/s1 INCHIAUX=QLJGFPAJYPDEBV-VWLOTQADSA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288418 SCANS=8673 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288420 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-5-6-7-8-9-10-13(19)17-12(4)15(20)18-14(11(2)3)16(21)22/h11-12,14H,5-10H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=BUMKVLFZJYITRT-JSGCOSHPSA-N PUBMED=AP_207.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288420 SCANS=8674 52.608299 1235.900024 57.210758 1203.630005 63.809109 1384.619995 71.085838 1398.47998 80.856552 1335.280029 92.55368 1430.569946 100.076172 35946.320312 101.060028 3639.899902 102.166199 1214.569946 103.788162 1534.689941 118.08622 2170.280029 121.064911 6374.290039 129.158646 1395.47998 144.080856 53731.179688 156.543503 1408.900024 172.075775 7247.689941 195.092056 5434.839844 198.149185 1749.910034 199.143997 7149.149902 200.128387 20392.099609 217.154678 4064.879883 268.698029 1442.160034 315.14975 9777.269531 315.2276 8791.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016288422 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-11(18)17-12(19)8-7-10(15)13(20)16-9(2)14(21)22/h9-10H,3-8,15H2,1-2H3,(H,16,20)(H,21,22)(H,17,18,19)/t9-,10-/m0/s1 INCHIAUX=QFTVQNCWSARHTB-UWVGGRQHSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288422 SCANS=8675 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288424 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)17-10(5-6-11(15)18)13(20)16-9(3)14(21)22/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=BQQSNNQLMHAWFD-AGROOBSYSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288424 SCANS=8676 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288426 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_207.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288426 SCANS=8677 50.267361 1271.859985 51.79134 1109.839966 53.168228 1103.339966 61.49852 1251.560059 73.397476 1681.839966 75.449333 1349.369995 84.081398 6574.180176 86.09713 8770.620117 91.055 7714.279785 94.131363 1307.359985 95.049797 2705.080078 107.5625 1341.040039 112.112068 1644.900024 119.049362 16885.359375 123.044357 29945.609375 136.075714 91777.25 147.044327 14161.530273 165.054642 78821.726562 172.075775 5978.759766 176.03688 2199.879883 182.081192 75551.601562 186.021805 2190.52002 188.036606 2407.159912 188.21521 1849.810059 200.070953 3155.080078 204.032578 2037.280029 232.026978 3678.709961 289.121246 5318.399902 299.105194 2542.689941 317.115387 20431.929688 346.175385 5789.089844 363.20224 3023.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016288428 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-4-11(2)15(20)19-14(10-13-8-6-5-7-9-13)16(21)18-12(3)17(22)23/h4-9,12,14H,10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/b11-4+/t12-,14-/m0/s1 INCHIAUX=BWCIXNQCDRFZPB-LMXVOCTKSA-N PUBMED=AP_207.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288428 SCANS=8678 64.891533 1307.040039 70.066063 1388.650024 84.081444 13343.790039 86.097054 17686.599609 91.054993 3442.580078 93.070312 7304.129883 95.049812 1897.76001 96.296173 1357.170044 98.096931 17366.519531 103.054527 3842.560059 103.123299 13821.75 110.549721 1421.280029 115.122971 2359.899902 119.049789 1874.609985 121.065063 239439.8125 123.044319 2074.350098 136.075714 8695.269531 138.091461 58386.96875 145.065002 1765.800049 147.044678 1805.26001 160.075546 8723.400391 160.224289 1535.849976 162.091736 3131.590088 165.054153 7239.819824 172.075378 15453.019531 172.298965 1364.959961 174.091064 4069.350098 182.081253 7151.430176 189.102631 6597.339844 200.07077 10730.230469 204.498123 1478.52002 217.097 4222.129883 224.079147 2001.780029 248.139633 2628.340088 284.175598 1804.599976 285.159149 4649.240234 302.18631 24077.400391 319.15332 4432.700195 319.212585 22281.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016288430 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-9-13(19)16-7-5-4-6-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=SRXUMIQOENPWJH-DTIOYNMSSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288430 SCANS=8679 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288432 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)17-11(7-4-5-8-15)14(21)16-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=BNVYKNCKIHOAOW-DTIOYNMSSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288432 SCANS=8680 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288434 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_207.mzML:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288434 SCANS=8681 62.17791 1283.130005 62.521721 1250.650024 64.416786 1184.199951 66.294182 1172.290039 73.296677 1274.359985 74.772369 1376.680054 87.044777 11882.389648 90.97728 2299.969971 94.06562 1750.680054 99.748817 1516.300049 100.442017 1337.949951 106.065376 2655.689941 115.03936 9413.179688 115.075813 8281.070312 120.044571 21597.050781 130.065247 34594.160156 143.070404 41192.789062 144.04422 3248.169922 144.080963 20585.740234 148.075699 78363.976562 152.916382 1518.640015 154.065338 2256.419922 158.046844 2368.360107 158.060028 45869.679688 162.091354 57182.5 172.075592 36372.171875 176.070557 1818.829956 190.072266 1264.189941 190.086258 73927.90625 200.070541 45276.851562 218.081085 122808.1875 234.960739 5046.709961 236.128036 6207.370117 246.112228 4752.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016288436 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-17(13-11-12-15-22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=LSVONOWWCLTFLV-AOIWGVFYSA-N PUBMED=AP_207.mzML:scan:2929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288436 SCANS=8682 51.99437 1440.319946 52.956951 1629.150024 57.07066 6557.919922 65.348953 1702.369995 72.081467 6343.790039 73.041161 1643.189941 74.024544 2101.040039 76.274559 1702.310059 77.127563 1848.550049 90.97213 1652.25 90.97747 2390.620117 98.060387 6185.02002 102.055542 9005.219727 111.94622 1923.420044 113.071327 35353.0 119.085899 14498.790039 120.089119 10922.30957 127.086609 6327.859863 127.111717 6232.439941 128.107635 1838.699951 130.086304 8490.75 132.290527 1641.130005 135.080353 1753.790039 136.083923 1890.109985 144.1017 1883.73999 145.060837 2029.23999 147.716415 1654.26001 149.003265 1560.219971 154.985611 1505.869995 155.117889 69295.117188 172.144211 2047.839966 173.092072 3886.98999 184.169632 46349.621094 198.123795 312432.3125 199.107086 6961.740234 219.998398 1582.459961 227.13884 27010.949219 244.165527 47040.679688 273.180878 2123.209961 290.20752 5418.450195 324.228149 24446.390625 370.270081 54831.21875 386.757263 1970.680054 398.305542 5493.77002 416.318604 17375.929688 421.085022 1631.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016288438 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)17-10-7-6-8-12(16)14(20)18-11(2)15(21)22/h11-12H,3-10,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=OHVPYNIMFHYVEH-RYUDHWBXSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288438 SCANS=8683 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288440 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-proline (known isomers: 21; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h10-11H,3-9H2,1-2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YDAPWGFYRHGFFA-QWRGUYRKSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288440 SCANS=8684 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288442 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_D-isoleucine_L-lysine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)31-26(23(3)5-2)27(33)30-22-19-18-20-24(29)28(34)35/h23-24,26H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t23-,24+,26-/m1/s1 INCHIAUX=VHCZXPDTLUEKDN-RMTZWNOUSA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288442 SCANS=8685 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288444 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-threonine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)16-7-5-4-6-10(15)13(20)17-11(9(3)18)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=DRUIDWICARTUQL-VWYCJHECSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288444 SCANS=8686 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288446 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-lysine_L-leucine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H55N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(32)30-24(19-17-18-21-29)27(33)31-25(28(34)35)22-23(2)3/h23-25H,4-22,29H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=HQQZJEPPBISDJV-DQEYMECFSA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288446 SCANS=8687 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288448 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-leucine_L-lysine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H55N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(32)30-25(22-23(2)3)27(33)31-24(28(34)35)19-17-18-21-29/h23-25H,4-22,29H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=IAKSIFOGKHECEL-DQEYMECFSA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288448 SCANS=8688 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288450 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288450 SCANS=8689 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288452 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-arginine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](C)C(=O)O)C(=N)N INCHI=InChI=1S/C27H53N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(33)32(27(29)30)21-18-19-23(28)25(34)31-22(2)26(35)36/h22-23H,3-21,28H2,1-2H3,(H3,29,30)(H,31,34)(H,35,36)/t22-,23-/m0/s1 INCHIAUX=WPEAZEMKGSMCSA-GOTSBHOMSA-N PUBMED=AP_207.mzML:scan:3098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288452 SCANS=8690 55.05505 2494.689941 55.978569 2007.97998 56.74987 1807.119995 57.070591 8857.519531 65.418793 2022.699951 67.054871 3700.590088 69.070457 3976.340088 71.081444 2151.659912 71.086082 5372.259766 71.272247 2111.5 72.045273 13116.339844 74.060898 4878.580078 79.054863 2560.929932 81.070328 8676.089844 84.541283 2031.880005 85.065147 2193.23999 85.101639 5075.75 86.060699 2350.649902 88.072128 2546.969971 88.076347 27802.570312 88.112457 7486.02002 89.060364 137241.046875 89.079582 3156.969971 91.054459 4592.259766 93.070236 5985.680176 93.328629 2219.959961 95.086197 11296.379883 97.101547 2571.590088 102.09198 19528.300781 103.094788 4412.850098 105.070259 10611.709961 107.048927 3492.209961 107.070503 10131.519531 107.085892 12791.820312 109.101532 8260.219727 114.09137 3171.090088 116.10717 7710.240234 119.08551 6366.22998 121.065193 22080.669922 121.101273 9111.009766 123.080658 2874.219971 128.107147 27142.009766 129.070251 2095.320068 130.086365 7868.970215 130.122513 6171.299805 131.070419 2839.949951 131.085632 5497.629883 133.08606 160921.796875 133.101608 5829.029785 135.080276 3582.159912 135.116852 6797.319824 138.09082 7072.189941 142.122711 7113.870117 143.085205 2906.110107 144.081116 10679.5 144.137726 4584.430176 145.083862 3513.590088 145.101212 7874.209961 145.140335 2914.090088 147.116867 9188.040039 149.096512 2218.330078 149.132141 5092.509766 156.138184 4127.209961 157.10083 4988.200195 158.15358 7051.290039 159.116791 21339.609375 159.157486 3945.75 161.132477 8350.080078 170.117096 6598.430176 171.11615 4076.189941 172.169922 3784.75 173.132507 5772.709961 175.110809 5585.799805 175.14769 3203.219971 177.112305 48386.410156 177.127197 6892.700195 182.301361 2767.149902 183.100784 2850.280029 185.005844 2301.0 185.132965 5398.089844 186.185333 105900.773438 187.147751 2876.459961 187.188812 54399.199219 195.123703 3073.449951 199.148132 5425.200195 200.198395 2500.300049 208.170639 2702.72998 209.133514 3322.649902 213.162994 3772.810059 220.169876 2706.699951 221.139053 5300.359863 222.185059 3358.290039 231.172729 2350.959961 239.149048 12155.669922 256.263397 934460.25 257.266724 892041.0 283.174927 9342.580078 319.241058 3885.649902 327.200714 62759.050781 337.251923 6511.200195 352.356781 4543.02002 356.769196 2897.110107 382.310883 17544.740234 400.321136 123597.492188 512.373352 162621.78125 512.484924 4965.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016288454 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_207.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288454 SCANS=8691 54.298561 1421.560059 56.32468 1311.630005 79.055038 3061.73999 91.054947 6095.919922 92.547493 1808.709961 93.055588 1737.339966 93.070427 7912.439941 95.049683 2287.969971 103.054733 37040.539062 107.049438 11542.709961 120.081078 996285.875 131.049332 26572.240234 132.267883 1793.790039 146.397018 1565.030029 149.059875 29757.539062 152.571487 1435.22998 158.597275 1714.01001 164.920441 2247.659912 166.086304 531169.4375 256.758087 1857.23999 333.244995 1671.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016288456 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)18-11(3)14(20)17-8-6-5-7-12(16)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=CCFKDGSEZWCKSQ-RAMGSTBQSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288456 SCANS=8692 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288458 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-lysine_L-isoleucine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)30-22-19-18-20-24(29)27(33)31-26(28(34)35)23(3)5-2/h23-24,26H,4-22,29H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t23-,24-,26-/m0/s1 INCHIAUX=IJXIDTOCWDVBFU-GNKBHMEESA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288458 SCANS=8693 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288460 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_207.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288460 SCANS=8694 50.645618 1118.300049 51.08078 1056.780029 56.27066 1122.689941 70.065918 185786.0625 71.977142 1163.119995 75.540817 1283.339966 86.097153 1910.790039 90.055397 6394.950195 91.059013 1953.189941 92.552994 2983.939941 93.927071 1520.219971 95.245453 1374.459961 112.112228 2853.02002 116.070923 835879.25 122.027527 2766.209961 127.252579 1401.839966 130.06488 1698.959961 132.535965 1570.780029 151.983673 1557.079956 208.011642 1532.930054 232.026459 1876.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016288462 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_glycine_L-lysine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C28H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(32)30-24-27(33)31-25(28(34)35)21-19-20-23-29/h25H,2-24,29H2,1H3,(H,30,32)(H,31,33)(H,34,35)/t25-/m0/s1 INCHIAUX=NVSBJRVZFZPOOL-VWLOTQADSA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288462 SCANS=8695 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288464 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-serine_L-alanine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-12(18)16-11(9-17)13(19)15-10(2)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=XOKKWZAEYHXHQN-WDEREUQCSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288464 SCANS=8696 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288466 PEPMASS=503.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(33)32-28(24(2)3)29(34)31-26(30(35)36)23-25-20-17-16-18-21-25/h16-18,20-21,24,26,28H,4-15,19,22-23H2,1-3H3,(H,31,34)(H,32,33)(H,35,36)/t26-,28-/m0/s1 INCHIAUX=GIWVPRKULPFJAV-XCZPVHLTSA-N PUBMED=AP_207.mzML:scan:2688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288466 SCANS=8697 63.962799 1505.650024 69.070801 1902.939941 72.59845 1827.890015 80.228996 1639.709961 86.097107 12013.620117 88.282654 2002.630005 114.091743 17065.150391 114.777931 1787.469971 131.118042 47396.328125 143.351196 1808.27002 159.11795 2425.790039 199.147659 2349.189941 457.376709 6662.0 475.390778 6380.529785 485.37439 36593.96875 503.385254 8721.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016288468 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-serine_L-alanine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-12(18)16-11(9-17)13(19)15-10(2)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XOKKWZAEYHXHQN-QWRGUYRKSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288468 SCANS=8698 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288470 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_207.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288470 SCANS=8699 51.417259 1062.51001 58.737782 1064.530029 79.434174 1440.27002 84.081596 2555.129883 86.096916 3730.919922 90.052544 1223.199951 102.055733 1802.699951 104.053307 4945.560059 112.112846 1948.969971 129.101578 1715.560059 129.138428 1535.099976 132.101913 1738.23999 133.031738 5905.310059 139.038849 2158.26001 146.619232 1322.199951 150.058395 13565.110352 152.184006 1332.319946 163.427277 1337.170044 169.01796 1852.339966 187.02861 1497.089966 192.033646 1883.73999 194.049011 3280.76001 198.031586 1368.079956 212.058563 1443.670044 238.039261 5217.279785 256.049561 9418.919922 266.033478 3580.48999 307.1651 2956.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016288472 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)16-8-5-4-7-11(15)14(21)17-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=RSUGCSBJPXURJD-DTIOYNMSSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288472 SCANS=8700 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288474 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)17-11(3)14(20)18-12(15(21)22)8-5-6-9-16/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=OCBUAJHHGBPQSZ-RAMGSTBQSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288474 SCANS=8701 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288476 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_207.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288476 SCANS=8702 51.417259 1062.51001 58.737782 1064.530029 79.434174 1440.27002 84.081596 2555.129883 86.096916 3730.919922 90.052544 1223.199951 102.055733 1802.699951 104.053307 4945.560059 112.112846 1948.969971 129.101578 1715.560059 129.138428 1535.099976 132.101913 1738.23999 133.031738 5905.310059 139.038849 2158.26001 146.619232 1322.199951 150.058395 13565.110352 152.184006 1332.319946 163.427277 1337.170044 169.01796 1852.339966 187.02861 1497.089966 192.033646 1883.73999 194.049011 3280.76001 198.031586 1368.079956 212.058563 1443.670044 238.039261 5217.279785 256.049561 9418.919922 266.033478 3580.48999 307.1651 2956.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016288479 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)17-11(3)14(20)18-12(15(21)22)7-5-6-8-16/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=KWVGYHAEJBBNHL-RAMGSTBQSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288479 SCANS=8703 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288481 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_207.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288481 SCANS=8704 51.052841 1096.530029 54.400341 1112.449951 69.07058 3901.5 71.04982 8482.870117 74.76812 1478.650024 82.065582 1992.76001 84.081169 1834.98999 84.92672 1299.099976 86.097107 1528.420044 89.377991 1207.880005 90.055557 5264.310059 90.977318 3086.300049 98.060493 5351.560059 99.044563 80905.796875 102.055206 1895.540039 110.060463 11196.959961 111.187157 1643.199951 112.07608 8507.200195 124.404312 1469.27002 125.386429 1364.869995 129.102325 43823.121094 133.333054 1259.25 158.117615 1611.22998 166.122971 4115.819824 175.144501 6778.399902 181.133698 7928.569824 185.174606 1779.869995 186.091522 1531.98999 199.879272 1284.540039 200.903763 1241.25 201.077393 1407.140015 202.440994 1458.040039 209.128387 117858.703125 227.138687 41503.53125 228.159546 2013.079956 255.169144 7143.779785 288.261292 1336.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016288483 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_207.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288483 SCANS=8705 51.417259 1062.51001 58.737782 1064.530029 79.434174 1440.27002 84.081596 2555.129883 86.096916 3730.919922 90.052544 1223.199951 102.055733 1802.699951 104.053307 4945.560059 112.112846 1948.969971 129.101578 1715.560059 129.138428 1535.099976 132.101913 1738.23999 133.031738 5905.310059 139.038849 2158.26001 146.619232 1322.199951 150.058395 13565.110352 152.184006 1332.319946 163.427277 1337.170044 169.01796 1852.339966 187.02861 1497.089966 192.033646 1883.73999 194.049011 3280.76001 198.031586 1368.079956 212.058563 1443.670044 238.039261 5217.279785 256.049561 9418.919922 266.033478 3580.48999 307.1651 2956.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016288485 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288485 SCANS=8706 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288487 PEPMASS=274.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H20N2O4/c1-8(2)6-10(15)13-7-11(16)14-5-3-4-9(14)12(17)18/h8-9H,3-7H2,1-2H3,(H,13,15)(H,17,18)/t9-/m0/s1 INCHIAUX=GIKIAZCRVKHXEC-VIFPVBQESA-N PUBMED=AP_207.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288487 SCANS=8707 50.445919 1091.420044 57.070869 2377.060059 58.065899 3685.97998 58.074089 2230.550049 59.06937 1540.410034 70.062859 1560.140015 70.065964 17494.720703 71.086327 36667.621094 72.081482 5726.100098 73.084839 5582.069824 84.081383 5612.5 85.084702 5898.5 92.54702 3327.540039 95.037033 1366.280029 99.08094 25791.939453 110.520447 1351.430054 112.112427 11967.269531 112.390266 1265.98999 113.071358 38009.019531 113.109131 1696.880005 113.115913 14105.179688 114.055298 11413.209961 114.119057 5827.359863 115.087097 13544.05957 116.071022 1750.079956 116.107033 3164.77002 117.070641 1525.569946 127.111656 2883.290039 128.11554 6754.379883 129.117706 5287.209961 129.138916 2112.98999 130.14183 2932.560059 131.081589 6699.669922 131.090729 1386.890015 131.145416 1915.560059 133.942551 1262.640015 141.3582 1392.52002 144.080902 23972.869141 159.076477 157869.640625 176.103271 3303.209961 183.112106 2326.75 185.173019 2754.719971 186.175781 2895.949951 198.185547 2011.099976 199.188583 24760.769531 200.13855 2641.51001 200.19162 36419.808594 208.856476 1455.939941 209.574615 1368.109985 216.215286 1735.839966 217.218704 3844.709961 239.138794 4066.659912 256.245636 3123.060059 257.149414 43943.660156 257.249237 60901.949219 274.154419 9085.820312 274.275604 212615.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016288489 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-lysine_L-leucine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H55N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26(32)30-21-18-17-19-24(29)27(33)31-25(28(34)35)22-23(2)3/h23-25H,4-22,29H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t24-,25-/m0/s1 INCHIAUX=RCZGJQYDZFMGCH-DQEYMECFSA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288489 SCANS=8708 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288491 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_207.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288491 SCANS=8709 51.052841 1096.530029 54.400341 1112.449951 69.07058 3901.5 71.04982 8482.870117 74.76812 1478.650024 82.065582 1992.76001 84.081169 1834.98999 84.92672 1299.099976 86.097107 1528.420044 89.377991 1207.880005 90.055557 5264.310059 90.977318 3086.300049 98.060493 5351.560059 99.044563 80905.796875 102.055206 1895.540039 110.060463 11196.959961 111.187157 1643.199951 112.07608 8507.200195 124.404312 1469.27002 125.386429 1364.869995 129.102325 43823.121094 133.333054 1259.25 158.117615 1611.22998 166.122971 4115.819824 175.144501 6778.399902 181.133698 7928.569824 185.174606 1779.869995 186.091522 1531.98999 199.879272 1284.540039 200.903763 1241.25 201.077393 1407.140015 202.440994 1458.040039 209.128387 117858.703125 227.138687 41503.53125 228.159546 2013.079956 255.169144 7143.779785 288.261292 1336.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016288493 PEPMASS=557.432 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)36-32(28(2)3)33(38)35-30(34(39)40)27-29-24-21-20-22-25-29/h11-12,20-22,24-25,28,30,32H,4-10,13-19,23,26-27H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)/b12-11-/t30-,32-/m0/s1 INCHIAUX=OHLDUZPZNXNMPN-TWGOSUNFSA-N PUBMED=AP_207.mzML:scan:2940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288493 SCANS=8710 50.039909 1892.050049 53.840889 1950.300049 55.055031 4324.839844 56.273548 1917.180054 57.0704 2097.0 64.495323 1819.079956 67.05481 3948.919922 69.070808 13650.469727 76.256493 1981.48999 83.049583 5883.149902 83.293869 1922.079956 84.081169 3547.540039 85.065231 4924.009766 86.097076 196204.25 91.054863 2290.060059 93.069939 5003.240234 95.049217 2486.840088 95.086067 4050.149902 100.076134 21224.570312 102.704201 2019.76001 103.123421 14661.230469 105.070541 4556.939941 107.085953 3013.570068 109.101624 3311.879883 112.076134 21729.580078 116.732674 2208.379883 119.085419 4292.649902 121.065079 4013.189941 121.10141 3750.800049 129.102005 2453.620117 131.085663 3317.300049 135.116089 2407.22998 145.101151 5233.25 150.349228 1850.599976 157.101212 3778.929932 159.117172 6331.569824 161.096161 4454.75 166.882233 2362.050049 168.138321 171102.296875 173.131927 3240.01001 175.11113 6852.649902 180.415543 2058.300049 185.164841 365740.1875 201.127319 2914.659912 201.162918 2572.709961 209.134445 2993.22998 211.148483 2125.919922 215.143356 2848.820068 272.030396 2434.909912 319.24353 2801.570068 337.251129 4762.879883 355.263763 8744.679688 439.37085 2766.139893 440.352539 20950.099609 457.379181 33968.089844 458.362976 28231.019531 475.389893 33358.25 496.972809 2398.679932 521.409058 5011.259766 539.420715 275017.5 557.431458 184940.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016288495 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O5/c1-4-5-6-16-21-27(35)22-17-11-9-7-8-10-12-18-23-29(36)34-30(25(2)3)31(37)33-28(32(38)39)24-26-19-14-13-15-20-26/h13-15,19-20,25,27-28,30,35H,4-12,16-18,21-24H2,1-3H3,(H,33,37)(H,34,36)(H,38,39)/t27?,28-,30-/m0/s1 INCHIAUX=OBWGOLZDBGYIDN-BIPIZLCXSA-N PUBMED=AP_207.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288495 SCANS=8711 50.225342 5109.799805 52.832191 4712.27002 57.070709 16784.369141 57.939091 4824.549805 67.055107 49945.019531 69.034126 5687.609863 69.070717 220262.53125 74.024384 5729.859863 75.836647 5860.540039 79.054863 24797.570312 79.716972 5418.77002 81.070572 54800.929688 83.086143 11210.820312 84.081413 26070.589844 85.065483 115317.5 86.097076 105386.101562 91.05471 38170.648438 93.070457 61696.039062 95.049927 9030.849609 95.086197 86826.59375 100.217056 5161.97998 102.05542 45870.949219 105.070442 49339.640625 107.049522 11243.990234 107.085876 87595.34375 107.378143 6456.649902 109.065399 13209.0 109.101692 41469.371094 111.080856 9811.790039 112.076118 694113.4375 117.070236 9854.179688 119.08564 51396.609375 121.064957 65869.898438 121.101334 47610.109375 121.108597 6980.169922 123.08049 35568.429688 123.117111 15092.209961 128.483139 5483.029785 129.102432 2973191.5 130.086349 39176.511719 131.085541 40118.941406 133.101196 43458.46875 135.080292 40241.628906 135.116684 48767.210938 137.0961 37718.910156 143.085663 31686.939453 143.787628 6605.660156 145.101227 56596.941406 147.080551 22838.880859 147.11647 43410.160156 149.096359 27249.740234 149.132828 19405.300781 155.085815 17932.160156 157.101349 53721.371094 158.117844 44896.941406 159.081039 15034.679688 159.116806 86143.851562 161.0961 67316.320312 161.131836 47481.269531 163.111664 25402.009766 163.148361 9191.19043 169.1017 11217.419922 171.116638 28958.869141 173.096161 51373.320312 173.132629 47206.800781 175.111877 144329.953125 175.144302 185880.5625 177.127853 13460.889648 181.101166 9179.620117 183.117233 24721.689453 185.132812 28760.949219 187.111877 22968.330078 187.148529 19454.730469 189.16362 15003.240234 195.116516 8585.679688 197.132523 20060.439453 199.148727 32744.279297 201.127228 40725.890625 201.164383 29717.539062 203.142715 14282.120117 209.132629 18082.289062 211.146561 36462.070312 213.128433 11004.099609 213.164215 19036.429688 215.142868 34437.140625 215.179443 35186.109375 215.206696 5594.299805 223.149155 15037.990234 225.162674 16126.009766 227.1436 37474.570312 227.178726 14243.860352 229.158371 63658.429688 231.17485 16672.060547 237.163467 15676.370117 239.179016 11633.179688 241.159027 17003.150391 243.174973 26246.220703 249.164597 8631.589844 251.178711 14437.679688 253.194916 15316.759766 255.174484 20700.929688 257.189575 13954.69043 263.177124 10997.599609 269.189209 10916.480469 271.20636 29397.099609 281.190277 8176.399902 291.208191 7603.560059 304.474335 7093.319824 309.257324 10099.589844 319.241486 48703.191406 337.252472 132432.234375 337.294891 8042.830078 355.263245 200048.796875 355.593018 6216.930176 373.274902 17501.199219 421.703094 6780.72998 458.878693 7331.109863 465.346863 29760.650391 483.301483 8288.660156 483.358246 458988.8125 501.368683 2791448.25 529.399719 17867.830078 547.41217 44027.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016288497 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_207.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288497 SCANS=8712 51.417259 1062.51001 58.737782 1064.530029 79.434174 1440.27002 84.081596 2555.129883 86.096916 3730.919922 90.052544 1223.199951 102.055733 1802.699951 104.053307 4945.560059 112.112846 1948.969971 129.101578 1715.560059 129.138428 1535.099976 132.101913 1738.23999 133.031738 5905.310059 139.038849 2158.26001 146.619232 1322.199951 150.058395 13565.110352 152.184006 1332.319946 163.427277 1337.170044 169.01796 1852.339966 187.02861 1497.089966 192.033646 1883.73999 194.049011 3280.76001 198.031586 1368.079956 212.058563 1443.670044 238.039261 5217.279785 256.049561 9418.919922 266.033478 3580.48999 307.1651 2956.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016288499 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-8(2)7-12(19)16-9(3)13(20)17-10(14(21)22)5-6-11(15)18/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=KBEIEJIPTPHNAQ-AGROOBSYSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288499 SCANS=8713 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288501 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)17-9-6-5-8-12(16)14(20)18-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=WAAVYRYUYXVWGQ-RAMGSTBQSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288501 SCANS=8714 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288503 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_glycine_L-lysine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C28H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(32)31-24-27(33)30-23-20-19-21-25(29)28(34)35/h25H,2-24,29H2,1H3,(H,30,33)(H,31,32)(H,34,35)/t25-/m0/s1 INCHIAUX=DIIGKQSWSMQDIY-VWLOTQADSA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288503 SCANS=8715 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288505 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-10(2)9-13(19)18-12(7-5-6-8-16)14(20)17-11(3)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=PXFKBVPYSFTTON-RAMGSTBQSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288505 SCANS=8716 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288507 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-17(21(28)29)13-11-12-15-22/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=CLPWTEAZYQMYJF-AOIWGVFYSA-N PUBMED=AP_207.mzML:scan:2929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288507 SCANS=8717 51.99437 1440.319946 52.956951 1629.150024 57.07066 6557.919922 65.348953 1702.369995 72.081467 6343.790039 73.041161 1643.189941 74.024544 2101.040039 76.274559 1702.310059 77.127563 1848.550049 90.97213 1652.25 90.97747 2390.620117 98.060387 6185.02002 102.055542 9005.219727 111.94622 1923.420044 113.071327 35353.0 119.085899 14498.790039 120.089119 10922.30957 127.086609 6327.859863 127.111717 6232.439941 128.107635 1838.699951 130.086304 8490.75 132.290527 1641.130005 135.080353 1753.790039 136.083923 1890.109985 144.1017 1883.73999 145.060837 2029.23999 147.716415 1654.26001 149.003265 1560.219971 154.985611 1505.869995 155.117889 69295.117188 172.144211 2047.839966 173.092072 3886.98999 184.169632 46349.621094 198.123795 312432.3125 199.107086 6961.740234 219.998398 1582.459961 227.13884 27010.949219 244.165527 47040.679688 273.180878 2123.209961 290.20752 5418.450195 324.228149 24446.390625 370.270081 54831.21875 386.757263 1970.680054 398.305542 5493.77002 416.318604 17375.929688 421.085022 1631.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016288509 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)34-29(31(37)33-26(2)32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,37)(H,34,36)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QZYSNVMPHRMIPD-WNJJXGMVSA-N PUBMED=AP_207.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288509 SCANS=8718 50.225342 5109.799805 52.832191 4712.27002 57.070709 16784.369141 57.939091 4824.549805 67.055107 49945.019531 69.034126 5687.609863 69.070717 220262.53125 74.024384 5729.859863 75.836647 5860.540039 79.054863 24797.570312 79.716972 5418.77002 81.070572 54800.929688 83.086143 11210.820312 84.081413 26070.589844 85.065483 115317.5 86.097076 105386.101562 91.05471 38170.648438 93.070457 61696.039062 95.049927 9030.849609 95.086197 86826.59375 100.217056 5161.97998 102.05542 45870.949219 105.070442 49339.640625 107.049522 11243.990234 107.085876 87595.34375 107.378143 6456.649902 109.065399 13209.0 109.101692 41469.371094 111.080856 9811.790039 112.076118 694113.4375 117.070236 9854.179688 119.08564 51396.609375 121.064957 65869.898438 121.101334 47610.109375 121.108597 6980.169922 123.08049 35568.429688 123.117111 15092.209961 128.483139 5483.029785 129.102432 2973191.5 130.086349 39176.511719 131.085541 40118.941406 133.101196 43458.46875 135.080292 40241.628906 135.116684 48767.210938 137.0961 37718.910156 143.085663 31686.939453 143.787628 6605.660156 145.101227 56596.941406 147.080551 22838.880859 147.11647 43410.160156 149.096359 27249.740234 149.132828 19405.300781 155.085815 17932.160156 157.101349 53721.371094 158.117844 44896.941406 159.081039 15034.679688 159.116806 86143.851562 161.0961 67316.320312 161.131836 47481.269531 163.111664 25402.009766 163.148361 9191.19043 169.1017 11217.419922 171.116638 28958.869141 173.096161 51373.320312 173.132629 47206.800781 175.111877 144329.953125 175.144302 185880.5625 177.127853 13460.889648 181.101166 9179.620117 183.117233 24721.689453 185.132812 28760.949219 187.111877 22968.330078 187.148529 19454.730469 189.16362 15003.240234 195.116516 8585.679688 197.132523 20060.439453 199.148727 32744.279297 201.127228 40725.890625 201.164383 29717.539062 203.142715 14282.120117 209.132629 18082.289062 211.146561 36462.070312 213.128433 11004.099609 213.164215 19036.429688 215.142868 34437.140625 215.179443 35186.109375 215.206696 5594.299805 223.149155 15037.990234 225.162674 16126.009766 227.1436 37474.570312 227.178726 14243.860352 229.158371 63658.429688 231.17485 16672.060547 237.163467 15676.370117 239.179016 11633.179688 241.159027 17003.150391 243.174973 26246.220703 249.164597 8631.589844 251.178711 14437.679688 253.194916 15316.759766 255.174484 20700.929688 257.189575 13954.69043 263.177124 10997.599609 269.189209 10916.480469 271.20636 29397.099609 281.190277 8176.399902 291.208191 7603.560059 304.474335 7093.319824 309.257324 10099.589844 319.241486 48703.191406 337.252472 132432.234375 337.294891 8042.830078 355.263245 200048.796875 355.593018 6216.930176 373.274902 17501.199219 421.703094 6780.72998 458.878693 7331.109863 465.346863 29760.650391 483.301483 8288.660156 483.358246 458988.8125 501.368683 2791448.25 529.399719 17867.830078 547.41217 44027.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016288511 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_207.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288511 SCANS=8719 51.417259 1062.51001 58.737782 1064.530029 79.434174 1440.27002 84.081596 2555.129883 86.096916 3730.919922 90.052544 1223.199951 102.055733 1802.699951 104.053307 4945.560059 112.112846 1948.969971 129.101578 1715.560059 129.138428 1535.099976 132.101913 1738.23999 133.031738 5905.310059 139.038849 2158.26001 146.619232 1322.199951 150.058395 13565.110352 152.184006 1332.319946 163.427277 1337.170044 169.01796 1852.339966 187.02861 1497.089966 192.033646 1883.73999 194.049011 3280.76001 198.031586 1368.079956 212.058563 1443.670044 238.039261 5217.279785 256.049561 9418.919922 266.033478 3580.48999 307.1651 2956.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016288513 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288513 SCANS=8720 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288516 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_207.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288516 SCANS=8721 54.298561 1421.560059 56.32468 1311.630005 79.055038 3061.73999 91.054947 6095.919922 92.547493 1808.709961 93.055588 1737.339966 93.070427 7912.439941 95.049683 2287.969971 103.054733 37040.539062 107.049438 11542.709961 120.081078 996285.875 131.049332 26572.240234 132.267883 1793.790039 146.397018 1565.030029 149.059875 29757.539062 152.571487 1435.22998 158.597275 1714.01001 164.920441 2247.659912 166.086304 531169.4375 256.758087 1857.23999 333.244995 1671.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016288518 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O5/c1-4-5-6-16-21-27(35)22-17-11-9-7-8-10-12-18-23-29(36)33-28(24-26-19-14-13-15-20-26)31(37)34-30(25(2)3)32(38)39/h13-15,19-20,25,27-28,30,35H,4-12,16-18,21-24H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t27?,28-,30-/m0/s1 INCHIAUX=HXXNOQANKNULMS-BIPIZLCXSA-N PUBMED=AP_207.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288518 SCANS=8722 50.225342 5109.799805 52.832191 4712.27002 57.070709 16784.369141 57.939091 4824.549805 67.055107 49945.019531 69.034126 5687.609863 69.070717 220262.53125 74.024384 5729.859863 75.836647 5860.540039 79.054863 24797.570312 79.716972 5418.77002 81.070572 54800.929688 83.086143 11210.820312 84.081413 26070.589844 85.065483 115317.5 86.097076 105386.101562 91.05471 38170.648438 93.070457 61696.039062 95.049927 9030.849609 95.086197 86826.59375 100.217056 5161.97998 102.05542 45870.949219 105.070442 49339.640625 107.049522 11243.990234 107.085876 87595.34375 107.378143 6456.649902 109.065399 13209.0 109.101692 41469.371094 111.080856 9811.790039 112.076118 694113.4375 117.070236 9854.179688 119.08564 51396.609375 121.064957 65869.898438 121.101334 47610.109375 121.108597 6980.169922 123.08049 35568.429688 123.117111 15092.209961 128.483139 5483.029785 129.102432 2973191.5 130.086349 39176.511719 131.085541 40118.941406 133.101196 43458.46875 135.080292 40241.628906 135.116684 48767.210938 137.0961 37718.910156 143.085663 31686.939453 143.787628 6605.660156 145.101227 56596.941406 147.080551 22838.880859 147.11647 43410.160156 149.096359 27249.740234 149.132828 19405.300781 155.085815 17932.160156 157.101349 53721.371094 158.117844 44896.941406 159.081039 15034.679688 159.116806 86143.851562 161.0961 67316.320312 161.131836 47481.269531 163.111664 25402.009766 163.148361 9191.19043 169.1017 11217.419922 171.116638 28958.869141 173.096161 51373.320312 173.132629 47206.800781 175.111877 144329.953125 175.144302 185880.5625 177.127853 13460.889648 181.101166 9179.620117 183.117233 24721.689453 185.132812 28760.949219 187.111877 22968.330078 187.148529 19454.730469 189.16362 15003.240234 195.116516 8585.679688 197.132523 20060.439453 199.148727 32744.279297 201.127228 40725.890625 201.164383 29717.539062 203.142715 14282.120117 209.132629 18082.289062 211.146561 36462.070312 213.128433 11004.099609 213.164215 19036.429688 215.142868 34437.140625 215.179443 35186.109375 215.206696 5594.299805 223.149155 15037.990234 225.162674 16126.009766 227.1436 37474.570312 227.178726 14243.860352 229.158371 63658.429688 231.17485 16672.060547 237.163467 15676.370117 239.179016 11633.179688 241.159027 17003.150391 243.174973 26246.220703 249.164597 8631.589844 251.178711 14437.679688 253.194916 15316.759766 255.174484 20700.929688 257.189575 13954.69043 263.177124 10997.599609 269.189209 10916.480469 271.20636 29397.099609 281.190277 8176.399902 291.208191 7603.560059 304.474335 7093.319824 309.257324 10099.589844 319.241486 48703.191406 337.252472 132432.234375 337.294891 8042.830078 355.263245 200048.796875 355.593018 6216.930176 373.274902 17501.199219 421.703094 6780.72998 458.878693 7331.109863 465.346863 29760.650391 483.301483 8288.660156 483.358246 458988.8125 501.368683 2791448.25 529.399719 17867.830078 547.41217 44027.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016288520 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)16-9(3)13(20)17-11(18)7-6-10(15)14(21)22/h8-10H,4-7,15H2,1-3H3,(H,16,19)(H,21,22)(H,17,18,20)/t8?,9-,10-/m0/s1 INCHIAUX=CJKSIFKDCXUNSJ-AGROOBSYSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288520 SCANS=8723 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288522 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_L-alanine (known isomers: 21; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h10-11H,3-9H2,1-2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NIBNJGNSJGXFCS-QWRGUYRKSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288522 SCANS=8724 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288524 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288524 SCANS=8725 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288526 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-12(19)16-9(2)13(20)17-10(14(21)22)7-8-11(15)18/h9-10H,3-8H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=ZMESWVGEDUYXHB-UWVGGRQHSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288526 SCANS=8726 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288528 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-arginine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C27H53N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(33)32-27(29)30-21-18-19-23(28)25(34)31-22(2)26(35)36/h22-23H,3-21,28H2,1-2H3,(H,31,34)(H,35,36)(H3,29,30,32,33)/t22-,23-/m0/s1 INCHIAUX=VWFPKXAPYQAZSQ-GOTSBHOMSA-N PUBMED=AP_207.mzML:scan:3098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288528 SCANS=8727 55.05505 2494.689941 55.978569 2007.97998 56.74987 1807.119995 57.070591 8857.519531 65.418793 2022.699951 67.054871 3700.590088 69.070457 3976.340088 71.081444 2151.659912 71.086082 5372.259766 71.272247 2111.5 72.045273 13116.339844 74.060898 4878.580078 79.054863 2560.929932 81.070328 8676.089844 84.541283 2031.880005 85.065147 2193.23999 85.101639 5075.75 86.060699 2350.649902 88.072128 2546.969971 88.076347 27802.570312 88.112457 7486.02002 89.060364 137241.046875 89.079582 3156.969971 91.054459 4592.259766 93.070236 5985.680176 93.328629 2219.959961 95.086197 11296.379883 97.101547 2571.590088 102.09198 19528.300781 103.094788 4412.850098 105.070259 10611.709961 107.048927 3492.209961 107.070503 10131.519531 107.085892 12791.820312 109.101532 8260.219727 114.09137 3171.090088 116.10717 7710.240234 119.08551 6366.22998 121.065193 22080.669922 121.101273 9111.009766 123.080658 2874.219971 128.107147 27142.009766 129.070251 2095.320068 130.086365 7868.970215 130.122513 6171.299805 131.070419 2839.949951 131.085632 5497.629883 133.08606 160921.796875 133.101608 5829.029785 135.080276 3582.159912 135.116852 6797.319824 138.09082 7072.189941 142.122711 7113.870117 143.085205 2906.110107 144.081116 10679.5 144.137726 4584.430176 145.083862 3513.590088 145.101212 7874.209961 145.140335 2914.090088 147.116867 9188.040039 149.096512 2218.330078 149.132141 5092.509766 156.138184 4127.209961 157.10083 4988.200195 158.15358 7051.290039 159.116791 21339.609375 159.157486 3945.75 161.132477 8350.080078 170.117096 6598.430176 171.11615 4076.189941 172.169922 3784.75 173.132507 5772.709961 175.110809 5585.799805 175.14769 3203.219971 177.112305 48386.410156 177.127197 6892.700195 182.301361 2767.149902 183.100784 2850.280029 185.005844 2301.0 185.132965 5398.089844 186.185333 105900.773438 187.147751 2876.459961 187.188812 54399.199219 195.123703 3073.449951 199.148132 5425.200195 200.198395 2500.300049 208.170639 2702.72998 209.133514 3322.649902 213.162994 3772.810059 220.169876 2706.699951 221.139053 5300.359863 222.185059 3358.290039 231.172729 2350.959961 239.149048 12155.669922 256.263397 934460.25 257.266724 892041.0 283.174927 9342.580078 319.241058 3885.649902 327.200714 62759.050781 337.251923 6511.200195 352.356781 4543.02002 356.769196 2897.110107 382.310883 17544.740234 400.321136 123597.492188 512.373352 162621.78125 512.484924 4965.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016288530 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288530 SCANS=8728 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288532 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_207.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288532 SCANS=8729 51.052841 1096.530029 54.400341 1112.449951 69.07058 3901.5 71.04982 8482.870117 74.76812 1478.650024 82.065582 1992.76001 84.081169 1834.98999 84.92672 1299.099976 86.097107 1528.420044 89.377991 1207.880005 90.055557 5264.310059 90.977318 3086.300049 98.060493 5351.560059 99.044563 80905.796875 102.055206 1895.540039 110.060463 11196.959961 111.187157 1643.199951 112.07608 8507.200195 124.404312 1469.27002 125.386429 1364.869995 129.102325 43823.121094 133.333054 1259.25 158.117615 1611.22998 166.122971 4115.819824 175.144501 6778.399902 181.133698 7928.569824 185.174606 1779.869995 186.091522 1531.98999 199.879272 1284.540039 200.903763 1241.25 201.077393 1407.140015 202.440994 1458.040039 209.128387 117858.703125 227.138687 41503.53125 228.159546 2013.079956 255.169144 7143.779785 288.261292 1336.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016288534 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-4-10-15(20)19-14(11-13-8-6-5-7-9-13)16(21)18-12(2)17(22)23/h3,5-9,12,14H,1,4,10-11H2,2H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=KVCJAWKJKITKFL-JSGCOSHPSA-N PUBMED=AP_207.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288534 SCANS=8730 64.891533 1307.040039 70.066063 1388.650024 84.081444 13343.790039 86.097054 17686.599609 91.054993 3442.580078 93.070312 7304.129883 95.049812 1897.76001 96.296173 1357.170044 98.096931 17366.519531 103.054527 3842.560059 103.123299 13821.75 110.549721 1421.280029 115.122971 2359.899902 119.049789 1874.609985 121.065063 239439.8125 123.044319 2074.350098 136.075714 8695.269531 138.091461 58386.96875 145.065002 1765.800049 147.044678 1805.26001 160.075546 8723.400391 160.224289 1535.849976 162.091736 3131.590088 165.054153 7239.819824 172.075378 15453.019531 172.298965 1364.959961 174.091064 4069.350098 182.081253 7151.430176 189.102631 6597.339844 200.07077 10730.230469 204.498123 1478.52002 217.097 4222.129883 224.079147 2001.780029 248.139633 2628.340088 284.175598 1804.599976 285.159149 4649.240234 302.18631 24077.400391 319.15332 4432.700195 319.212585 22281.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016288536 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-threonine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)16-10(6-4-5-7-15)13(20)17-11(9(3)18)14(21)22/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=AYUAOOBATBSAPQ-VWYCJHECSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288536 SCANS=8731 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288538 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-leucine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-9(2)7-12(16(21)22)17-15(20)14(11(5)6)18-13(19)8-10(3)4/h9-12,14H,7-8H2,1-6H3,(H,17,20)(H,18,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=VMYVGRUIWRXXBT-JSGCOSHPSA-N PUBMED=AP_207.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288538 SCANS=8732 52.608299 1235.900024 57.210758 1203.630005 63.809109 1384.619995 71.085838 1398.47998 80.856552 1335.280029 92.55368 1430.569946 100.076172 35946.320312 101.060028 3639.899902 102.166199 1214.569946 103.788162 1534.689941 118.08622 2170.280029 121.064911 6374.290039 129.158646 1395.47998 144.080856 53731.179688 156.543503 1408.900024 172.075775 7247.689941 195.092056 5434.839844 198.149185 1749.910034 199.143997 7149.149902 200.128387 20392.099609 217.154678 4064.879883 268.698029 1442.160034 315.14975 9777.269531 315.2276 8791.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016288540 PEPMASS=547.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)33-26(2)31(37)34-29(32(38)39)25-27-21-23-28(35)24-22-27/h21-24,26,29,35H,3-20,25H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)/t26-,29-/m0/s1 INCHIAUX=QHEONPSGECDECK-WNJJXGMVSA-N PUBMED=AP_207.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288540 SCANS=8733 50.225342 5109.799805 52.832191 4712.27002 57.070709 16784.369141 57.939091 4824.549805 67.055107 49945.019531 69.034126 5687.609863 69.070717 220262.53125 74.024384 5729.859863 75.836647 5860.540039 79.054863 24797.570312 79.716972 5418.77002 81.070572 54800.929688 83.086143 11210.820312 84.081413 26070.589844 85.065483 115317.5 86.097076 105386.101562 91.05471 38170.648438 93.070457 61696.039062 95.049927 9030.849609 95.086197 86826.59375 100.217056 5161.97998 102.05542 45870.949219 105.070442 49339.640625 107.049522 11243.990234 107.085876 87595.34375 107.378143 6456.649902 109.065399 13209.0 109.101692 41469.371094 111.080856 9811.790039 112.076118 694113.4375 117.070236 9854.179688 119.08564 51396.609375 121.064957 65869.898438 121.101334 47610.109375 121.108597 6980.169922 123.08049 35568.429688 123.117111 15092.209961 128.483139 5483.029785 129.102432 2973191.5 130.086349 39176.511719 131.085541 40118.941406 133.101196 43458.46875 135.080292 40241.628906 135.116684 48767.210938 137.0961 37718.910156 143.085663 31686.939453 143.787628 6605.660156 145.101227 56596.941406 147.080551 22838.880859 147.11647 43410.160156 149.096359 27249.740234 149.132828 19405.300781 155.085815 17932.160156 157.101349 53721.371094 158.117844 44896.941406 159.081039 15034.679688 159.116806 86143.851562 161.0961 67316.320312 161.131836 47481.269531 163.111664 25402.009766 163.148361 9191.19043 169.1017 11217.419922 171.116638 28958.869141 173.096161 51373.320312 173.132629 47206.800781 175.111877 144329.953125 175.144302 185880.5625 177.127853 13460.889648 181.101166 9179.620117 183.117233 24721.689453 185.132812 28760.949219 187.111877 22968.330078 187.148529 19454.730469 189.16362 15003.240234 195.116516 8585.679688 197.132523 20060.439453 199.148727 32744.279297 201.127228 40725.890625 201.164383 29717.539062 203.142715 14282.120117 209.132629 18082.289062 211.146561 36462.070312 213.128433 11004.099609 213.164215 19036.429688 215.142868 34437.140625 215.179443 35186.109375 215.206696 5594.299805 223.149155 15037.990234 225.162674 16126.009766 227.1436 37474.570312 227.178726 14243.860352 229.158371 63658.429688 231.17485 16672.060547 237.163467 15676.370117 239.179016 11633.179688 241.159027 17003.150391 243.174973 26246.220703 249.164597 8631.589844 251.178711 14437.679688 253.194916 15316.759766 255.174484 20700.929688 257.189575 13954.69043 263.177124 10997.599609 269.189209 10916.480469 271.20636 29397.099609 281.190277 8176.399902 291.208191 7603.560059 304.474335 7093.319824 309.257324 10099.589844 319.241486 48703.191406 337.252472 132432.234375 337.294891 8042.830078 355.263245 200048.796875 355.593018 6216.930176 373.274902 17501.199219 421.703094 6780.72998 458.878693 7331.109863 465.346863 29760.650391 483.301483 8288.660156 483.358246 458988.8125 501.368683 2791448.25 529.399719 17867.830078 547.41217 44027.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016288542 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_L-alanine (known isomers: 21; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O4/c1-4-6-9(2)13(18)16-8-5-7-11(16)12(17)15-10(3)14(19)20/h9-11H,4-8H2,1-3H3,(H,15,17)(H,19,20)/t9?,10-,11-/m0/s1 INCHIAUX=QHNMJDTZPZTFRS-DVRYWGNFSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288542 SCANS=8734 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288544 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-3-4-5-9-13(19)18-11(2)14(20)17-10-7-6-8-12(16)15(21)22/h11-12H,3-10,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JRONJILSRWGHBL-RYUDHWBXSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288544 SCANS=8735 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288546 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-isoleucine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)O INCHI=InChI=1S/C16H30N2O4/c1-7-11(6)14(16(21)22)18-15(20)13(10(4)5)17-12(19)8-9(2)3/h9-11,13-14H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-,14-/m0/s1 INCHIAUX=KUWCSSCORPNCJT-UBHSHLNASA-N PUBMED=AP_207.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288546 SCANS=8736 52.608299 1235.900024 57.210758 1203.630005 63.809109 1384.619995 71.085838 1398.47998 80.856552 1335.280029 92.55368 1430.569946 100.076172 35946.320312 101.060028 3639.899902 102.166199 1214.569946 103.788162 1534.689941 118.08622 2170.280029 121.064911 6374.290039 129.158646 1395.47998 144.080856 53731.179688 156.543503 1408.900024 172.075775 7247.689941 195.092056 5434.839844 198.149185 1749.910034 199.143997 7149.149902 200.128387 20392.099609 217.154678 4064.879883 268.698029 1442.160034 315.14975 9777.269531 315.2276 8791.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016288548 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288548 SCANS=8737 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288550 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-12(19)17-10(7-8-11(15)18)13(20)16-9(2)14(21)22/h9-10H,3-8H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=RBKKPXLCFDBGHJ-UWVGGRQHSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288550 SCANS=8738 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288553 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_207.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288553 SCANS=8739 52.787102 1246.660034 64.671494 1226.680054 70.065933 21763.589844 71.086441 7921.189941 85.129028 1481.089966 94.08976 1457.089966 99.081131 1947.01001 100.566673 1610.790039 115.086922 2816.149902 141.065704 6947.589844 142.086746 2275.330078 159.076721 10344.44043 168.138458 9839.69043 187.108307 2681.120117 205.118896 3974.159912 257.149841 10230.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288555 PEPMASS=331.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_207.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288555 SCANS=8740 54.298561 1421.560059 56.32468 1311.630005 79.055038 3061.73999 91.054947 6095.919922 92.547493 1808.709961 93.055588 1737.339966 93.070427 7912.439941 95.049683 2287.969971 103.054733 37040.539062 107.049438 11542.709961 120.081078 996285.875 131.049332 26572.240234 132.267883 1793.790039 146.397018 1565.030029 149.059875 29757.539062 152.571487 1435.22998 158.597275 1714.01001 164.920441 2247.659912 166.086304 531169.4375 256.758087 1857.23999 333.244995 1671.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016288557 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_207.mzML:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288557 SCANS=8741 62.17791 1283.130005 62.521721 1250.650024 64.416786 1184.199951 66.294182 1172.290039 73.296677 1274.359985 74.772369 1376.680054 87.044777 11882.389648 90.97728 2299.969971 94.06562 1750.680054 99.748817 1516.300049 100.442017 1337.949951 106.065376 2655.689941 115.03936 9413.179688 115.075813 8281.070312 120.044571 21597.050781 130.065247 34594.160156 143.070404 41192.789062 144.04422 3248.169922 144.080963 20585.740234 148.075699 78363.976562 152.916382 1518.640015 154.065338 2256.419922 158.046844 2368.360107 158.060028 45869.679688 162.091354 57182.5 172.075592 36372.171875 176.070557 1818.829956 190.072266 1264.189941 190.086258 73927.90625 200.070541 45276.851562 218.081085 122808.1875 234.960739 5046.709961 236.128036 6207.370117 246.112228 4752.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016288559 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-3-4-5-6-11(18)16-9(2)13(20)17-12(19)8-7-10(15)14(21)22/h9-10H,3-8,15H2,1-2H3,(H,16,18)(H,21,22)(H,17,19,20)/t9-,10-/m0/s1 INCHIAUX=QNDFLUOWGHHEAG-UWVGGRQHSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288559 SCANS=8742 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288561 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-arginine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C27H53N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(33)32-23(19-18-21-30-27(28)29)25(34)31-22(2)26(35)36/h22-23H,3-21H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)(H4,28,29,30)/t22-,23-/m0/s1 INCHIAUX=CFLPUXBKSQSQBV-GOTSBHOMSA-N PUBMED=AP_207.mzML:scan:3098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288561 SCANS=8743 55.05505 2494.689941 55.978569 2007.97998 56.74987 1807.119995 57.070591 8857.519531 65.418793 2022.699951 67.054871 3700.590088 69.070457 3976.340088 71.081444 2151.659912 71.086082 5372.259766 71.272247 2111.5 72.045273 13116.339844 74.060898 4878.580078 79.054863 2560.929932 81.070328 8676.089844 84.541283 2031.880005 85.065147 2193.23999 85.101639 5075.75 86.060699 2350.649902 88.072128 2546.969971 88.076347 27802.570312 88.112457 7486.02002 89.060364 137241.046875 89.079582 3156.969971 91.054459 4592.259766 93.070236 5985.680176 93.328629 2219.959961 95.086197 11296.379883 97.101547 2571.590088 102.09198 19528.300781 103.094788 4412.850098 105.070259 10611.709961 107.048927 3492.209961 107.070503 10131.519531 107.085892 12791.820312 109.101532 8260.219727 114.09137 3171.090088 116.10717 7710.240234 119.08551 6366.22998 121.065193 22080.669922 121.101273 9111.009766 123.080658 2874.219971 128.107147 27142.009766 129.070251 2095.320068 130.086365 7868.970215 130.122513 6171.299805 131.070419 2839.949951 131.085632 5497.629883 133.08606 160921.796875 133.101608 5829.029785 135.080276 3582.159912 135.116852 6797.319824 138.09082 7072.189941 142.122711 7113.870117 143.085205 2906.110107 144.081116 10679.5 144.137726 4584.430176 145.083862 3513.590088 145.101212 7874.209961 145.140335 2914.090088 147.116867 9188.040039 149.096512 2218.330078 149.132141 5092.509766 156.138184 4127.209961 157.10083 4988.200195 158.15358 7051.290039 159.116791 21339.609375 159.157486 3945.75 161.132477 8350.080078 170.117096 6598.430176 171.11615 4076.189941 172.169922 3784.75 173.132507 5772.709961 175.110809 5585.799805 175.14769 3203.219971 177.112305 48386.410156 177.127197 6892.700195 182.301361 2767.149902 183.100784 2850.280029 185.005844 2301.0 185.132965 5398.089844 186.185333 105900.773438 187.147751 2876.459961 187.188812 54399.199219 195.123703 3073.449951 199.148132 5425.200195 200.198395 2500.300049 208.170639 2702.72998 209.133514 3322.649902 213.162994 3772.810059 220.169876 2706.699951 221.139053 5300.359863 222.185059 3358.290039 231.172729 2350.959961 239.149048 12155.669922 256.263397 934460.25 257.266724 892041.0 283.174927 9342.580078 319.241058 3885.649902 327.200714 62759.050781 337.251923 6511.200195 352.356781 4543.02002 356.769196 2897.110107 382.310883 17544.740234 400.321136 123597.492188 512.373352 162621.78125 512.484924 4965.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016288563 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-proline (known isomers: 21; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O4/c1-4-6-9(2)12(17)15-10(3)13(18)16-8-5-7-11(16)14(19)20/h9-11H,4-8H2,1-3H3,(H,15,17)(H,19,20)/t9?,10-,11-/m0/s1 INCHIAUX=LQEPOXWTFIRFIU-DVRYWGNFSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288563 SCANS=8744 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288565 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-7-5-4-6-11(15)14(21)17-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=BLQCHTURDHFMTD-DTIOYNMSSA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288565 SCANS=8745 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288567 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N3O5/c1-4-5-8(2)12(19)17-10(6-7-11(15)18)13(20)16-9(3)14(21)22/h8-10H,4-7H2,1-3H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t8?,9-,10-/m0/s1 INCHIAUX=PXXCJUOVDFTJAB-AGROOBSYSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288567 SCANS=8746 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288569 PEPMASS=316.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-lysine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N3O4/c1-4-7-10(2)13(19)18-11(3)14(20)17-9-6-5-8-12(16)15(21)22/h10-12H,4-9,16H2,1-3H3,(H,17,20)(H,18,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=XYYGNTJFGUMAPK-RAMGSTBQSA-N PUBMED=AP_207.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288569 SCANS=8747 70.065903 11512.410156 70.197563 1204.180054 70.652122 1187.420044 72.08136 2797.800049 74.024361 3320.709961 80.698547 1271.5 82.065521 1965.26001 84.08152 3078.0 98.097008 5560.220215 99.044739 8670.040039 102.05545 17881.279297 110.06044 17182.800781 110.096786 11801.370117 112.076111 4734.5 112.11203 3207.429932 114.055367 4558.660156 116.07074 5546.560059 124.112244 4197.180176 130.086594 17842.130859 138.09137 45854.691406 138.101624 3281.699951 140.107147 18353.519531 142.086319 79398.023438 144.080826 3257.27002 144.101868 6430.310059 152.107132 9299.030273 153.10231 12777.740234 155.117722 9937.969727 156.102005 15869.419922 157.13353 11579.900391 183.113647 2736.149902 199.144119 47665.679688 201.159729 7939.669922 209.165085 2125.5 234.160385 4487.029785 252.170029 15846.990234 280.202698 7111.410156 285.486755 1405.869995 298.212433 131197.109375 316.222046 12225.599609 316.256989 3328.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288571 PEPMASS=316.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N3O5/c1-8(2)12(19)17-11(9(3)18)13(20)16-10(14(21)22)6-4-5-7-15/h9-11,18H,1,4-7,15H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10+,11+/m1/s1 INCHIAUX=OYFUIIJPXNFNEW-VWYCJHECSA-N PUBMED=AP_207.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288571 SCANS=8748 50.615829 1643.459961 52.421909 1553.530029 58.066002 10957.169922 71.086342 202050.78125 72.081589 17621.380859 74.024437 14708.629883 84.081284 7736.359863 98.060593 6089.629883 99.080963 223092.484375 100.112617 48501.988281 102.05545 77808.898438 102.062172 4363.419922 112.112534 12557.019531 113.064667 2126.26001 113.071289 11473.860352 116.070831 32360.279297 127.086517 5300.25 128.1073 26499.630859 130.08638 49864.089844 144.044937 2542.929932 144.101959 45510.089844 145.048309 2981.75 146.11792 2240.47998 154.645844 2013.709961 155.105118 4982.810059 155.11792 105343.34375 156.138382 2450512.25 160.075165 3453.629883 161.128006 4706.109863 170.153992 42221.941406 172.144287 38766.640625 173.12851 6570.470215 173.148727 2556.439941 173.165009 6934.089844 187.145035 3483.590088 198.123917 4790.319824 199.126892 4305.990234 201.159851 48329.570312 202.108337 2173.669922 218.1866 15934.320312 227.211487 3746.76001 253.190857 12197.910156 253.214401 2401.5 270.21759 237075.78125 298.249237 10282.740234 299.232391 29461.119141 316.25943 1446535.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288573 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_207.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288573 SCANS=8749 50.267361 1271.859985 51.79134 1109.839966 53.168228 1103.339966 61.49852 1251.560059 73.397476 1681.839966 75.449333 1349.369995 84.081398 6574.180176 86.09713 8770.620117 91.055 7714.279785 94.131363 1307.359985 95.049797 2705.080078 107.5625 1341.040039 112.112068 1644.900024 119.049362 16885.359375 123.044357 29945.609375 136.075714 91777.25 147.044327 14161.530273 165.054642 78821.726562 172.075775 5978.759766 176.03688 2199.879883 182.081192 75551.601562 186.021805 2190.52002 188.036606 2407.159912 188.21521 1849.810059 200.070953 3155.080078 204.032578 2037.280029 232.026978 3678.709961 289.121246 5318.399902 299.105194 2542.689941 317.115387 20431.929688 346.175385 5789.089844 363.20224 3023.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016288575 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-10-13(19)17-11(14(20)21)7-5-6-9-15/h11H,2-10,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1 INCHIAUX=CRSVRTLYFDXJSJ-NSHDSACASA-N PUBMED=AP_207.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288575 SCANS=8750 57.06823 1648.150024 57.070789 25229.029297 67.055237 2029.72998 70.062363 2580.840088 70.065903 33093.039062 70.572777 1114.329956 96.996353 1250.349976 109.10154 5132.169922 113.071289 54136.261719 113.079224 2999.780029 114.055229 15977.05957 115.086929 20296.849609 126.128014 2875.790039 127.111893 30144.939453 129.102646 2010.680054 136.204117 1308.660034 144.138214 6468.22998 159.07637 160403.15625 176.103165 3271.040039 207.226913 1582.150024 211.143341 6542.310059 241.190445 2755.320068 242.350128 1424.569946 267.170013 3673.040039 285.180786 35830.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016288577 PEPMASS=498.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-isoleucine_L-lysine (known isomers: 13; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H55N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25(32)31-26(23(3)5-2)27(33)30-24(28(34)35)20-18-19-22-29/h23-24,26H,4-22,29H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t23-,24-,26-/m0/s1 INCHIAUX=SRNUZQZPIJOKEK-GNKBHMEESA-N PUBMED=AP_207.mzML:scan:2876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288577 SCANS=8751 52.87484 1503.599976 56.087021 1418.069946 64.63205 1539.959961 66.215271 1805.390015 67.055054 2107.080078 69.070747 1767.359985 72.081573 6631.950195 74.02433 4385.899902 76.07621 3023.709961 81.070473 4980.120117 83.086342 2586.800049 84.081497 3841.090088 90.977303 6499.169922 93.070641 1728.699951 95.086189 6749.049805 97.769081 1835.329956 98.060837 2360.459961 102.05545 19993.730469 109.101486 2512.620117 112.112358 2185.439941 113.071404 7084.279785 113.339577 1803.069946 116.070686 2979.300049 123.117447 1929.75 130.086456 23467.5 135.116318 1935.810059 144.101898 3209.23999 144.837402 1990.319946 155.117935 43266.179688 156.101974 2107.830078 158.964447 5054.810059 172.144577 12853.25 191.385086 1931.01001 201.160141 7474.930176 224.200623 3131.590088 226.951416 5923.72998 260.899414 2099.540039 320.2948 61741.289062 334.31076 5863.5 338.305786 33680.320312 339.889099 2144.0 340.214417 2294.590088 434.373138 15011.030273 452.385132 13983.889648 463.390594 2952.189941 480.415833 33665.800781 498.426788 174147.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288579 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-valine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-6-7-8-9-12(19)17-13(10(2)3)15(20)18-14(11(4)5)16(21)22/h10-11,13-14H,6-9H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m0/s1 INCHIAUX=KMXHFFVAHMVRMY-KBPBESRZSA-N PUBMED=AP_207.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288579 SCANS=8752 52.608299 1235.900024 57.210758 1203.630005 63.809109 1384.619995 71.085838 1398.47998 80.856552 1335.280029 92.55368 1430.569946 100.076172 35946.320312 101.060028 3639.899902 102.166199 1214.569946 103.788162 1534.689941 118.08622 2170.280029 121.064911 6374.290039 129.158646 1395.47998 144.080856 53731.179688 156.543503 1408.900024 172.075775 7247.689941 195.092056 5434.839844 198.149185 1749.910034 199.143997 7149.149902 200.128387 20392.099609 217.154678 4064.879883 268.698029 1442.160034 315.14975 9777.269531 315.2276 8791.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016288581 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_207.mzML:scan:1827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288581 SCANS=8753 62.17791 1283.130005 62.521721 1250.650024 64.416786 1184.199951 66.294182 1172.290039 73.296677 1274.359985 74.772369 1376.680054 87.044777 11882.389648 90.97728 2299.969971 94.06562 1750.680054 99.748817 1516.300049 100.442017 1337.949951 106.065376 2655.689941 115.03936 9413.179688 115.075813 8281.070312 120.044571 21597.050781 130.065247 34594.160156 143.070404 41192.789062 144.04422 3248.169922 144.080963 20585.740234 148.075699 78363.976562 152.916382 1518.640015 154.065338 2256.419922 158.046844 2368.360107 158.060028 45869.679688 162.091354 57182.5 172.075592 36372.171875 176.070557 1818.829956 190.072266 1264.189941 190.086258 73927.90625 200.070541 45276.851562 218.081085 122808.1875 234.960739 5046.709961 236.128036 6207.370117 246.112228 4752.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016288583 PEPMASS=532.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-threonine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H45N3O6/c1-3-4-5-6-7-8-9-10-11-12-17-25(34)27(35)32-26(20(2)33)28(36)31-24(29(37)38)18-21-19-30-23-16-14-13-15-22(21)23/h13-16,19-20,24-26,30,33-34H,3-12,17-18H2,1-2H3,(H,31,36)(H,32,35)(H,37,38)/t20-,24+,25?,26+/m1/s1 INCHIAUX=VOTMYFJGEAXFOE-RYCUWDEASA-N PUBMED=AP_207.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288583 SCANS=8754 55.058979 1605.959961 57.837601 1646.160034 59.471069 1596.959961 60.557949 1496.349976 84.081413 15917.530273 112.112511 73980.46875 129.138824 86814.796875 130.065125 4793.629883 144.044525 25647.269531 144.080902 46724.160156 155.117966 5618.990234 169.407944 1928.689941 199.050552 10156.469727 200.119034 3884.26001 201.102325 32286.599609 227.081589 20588.169922 231.390244 1814.73999 234.540894 1987.280029 244.107254 3200.540039 249.397522 2579.52002 252.11171 2281.840088 272.176544 7627.459961 319.734833 2257.320068 346.257843 2889.360107 380.163025 2016.089966 387.181854 6588.959961 404.779968 2624.399902 458.254883 47721.25 506.66333 1912.51001 532.341248 22991.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016288585 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_207.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288585 SCANS=8755 51.417259 1062.51001 58.737782 1064.530029 79.434174 1440.27002 84.081596 2555.129883 86.096916 3730.919922 90.052544 1223.199951 102.055733 1802.699951 104.053307 4945.560059 112.112846 1948.969971 129.101578 1715.560059 129.138428 1535.099976 132.101913 1738.23999 133.031738 5905.310059 139.038849 2158.26001 146.619232 1322.199951 150.058395 13565.110352 152.184006 1332.319946 163.427277 1337.170044 169.01796 1852.339966 187.02861 1497.089966 192.033646 1883.73999 194.049011 3280.76001 198.031586 1368.079956 212.058563 1443.670044 238.039261 5217.279785 256.049561 9418.919922 266.033478 3580.48999 307.1651 2956.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016288588 PEPMASS=251.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carboxyibuprofen (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC1=CC=C(C(C(O)=O)C)C=C1)(C(O)=O)C INCHI=InChI=1S/C14H18O4/c1-9(12(15)16)11-6-4-10(5-7-11)8-14(2,3)13(17)18/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=BNRPCMRJWGGPRT-UHFFFAOYSA-N PUBMED=Carboxyibuprofen_carnitine.mzML:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288588 SCANS=8756 50.682331 1234.76001 50.684952 1238.670044 53.89539 1127.640015 59.815731 1261.969971 70.86454 1181.640015 82.698921 1131.560059 91.054764 7813.120117 92.552788 1613.310059 105.070374 8790.759766 115.054527 3066.379883 117.06179 3249.360107 117.070229 79980.15625 118.077972 6241.120117 119.08593 4196.77002 121.065033 32083.980469 130.078156 3781.149902 131.085739 1687.699951 143.086075 3420.76001 145.064667 8387.839844 145.101257 204974.1875 153.069382 1560.040039 155.085449 16957.050781 173.096176 187863.734375 177.090973 136248.671875 191.089386 2907.199951 191.10675 57655.28125 194.041931 1645.22998 205.12233 91460.789062 233.117203 90531.828125 233.140976 3070.300049 233.152191 1807.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016288590 PEPMASS=268.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carboxyibuprofen (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC1=CC=C(C(C(O)=O)C)C=C1)(C(O)=O)C INCHI=InChI=1S/C14H18O4/c1-9(12(15)16)11-6-4-10(5-7-11)8-14(2,3)13(17)18/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=BNRPCMRJWGGPRT-UHFFFAOYSA-N PUBMED=Carboxyibuprofen_carnitine.mzML:scan:1870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288590 SCANS=8757 68.502258 1070.089966 90.977051 2965.02002 92.550293 1952.469971 94.054451 1283.859985 96.72641 1700.199951 99.552109 1332.869995 117.069794 4520.140137 121.065086 1566.829956 130.852264 1192.5 136.061707 42621.691406 145.064911 2391.810059 145.101135 22810.5 146.068832 1496.660034 153.281906 1428.130005 155.086014 1960.349976 173.0961 28645.949219 177.09111 12245.889648 184.018372 1699.810059 191.106079 10862.379883 205.122345 14135.290039 223.106979 3658.97998 233.116959 40456.679688 251.126694 1870.890015 268.104034 2376.73999 268.173187 8504.700195 276.158752 2359.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016288592 PEPMASS=268.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carboxyibuprofen (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC1=CC=C(C(C(O)=O)C)C=C1)(C(O)=O)C INCHI=InChI=1S/C14H18O4/c1-9(12(15)16)11-6-4-10(5-7-11)8-14(2,3)13(17)18/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=BNRPCMRJWGGPRT-UHFFFAOYSA-N PUBMED=Carboxyibuprofen_carnitine.mzML:scan:1926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288592 SCANS=8758 51.2799 31181.550781 56.605831 16192.679688 69.970802 17178.810547 76.148613 19979.080078 78.106682 19159.630859 87.545403 19696.710938 91.054817 137259.25 92.550308 53476.148438 105.070267 67989.96875 107.04953 236097.78125 117.057961 25731.449219 117.070137 1078434.375 118.077919 38265.539062 119.085953 125457.382812 121.06469 112991.953125 128.063095 22593.910156 129.070618 27038.570312 130.077789 86033.820312 136.06163 42693.601562 143.085724 78807.8125 145.064301 39024.410156 145.101196 8553922.0 155.085678 251023.015625 163.075287 1924477.25 163.112595 25405.210938 173.096054 1940114.625 177.075211 22227.070312 177.090973 766272.75 181.880478 21383.720703 191.106628 2593271.75 205.122238 15741459.0 205.162277 112046.382812 219.101486 2963143.5 233.092575 44277.75 233.11705 2784938.25 251.127777 158588.4375 252.725937 22220.890625 268.154175 164460.6875 269.138123 71938.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016288594 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=l-carnitine-hydrochloride (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Carboxyibuprofen_carnitine.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288594 SCANS=8759 56.486069 70170.476562 57.03434 526797.0625 58.066319 598520.875 59.074032 343256.375 60.081661 10854060.0 60.08424 116580.90625 60.084881 143030.765625 83.555763 72378.34375 85.02903 10365249.0 92.551666 235978.671875 100.044243 84112.710938 101.029289 77254.992188 102.091782 10484015.0 103.039391 33849752.0 103.057533 103205.09375 121.049591 268224.21875 134.059967 209167.8125 140.57428 96102.492188 146.514374 87579.539062 152.672729 88585.773438 162.08432 926627.1875 162.089828 767594.375 162.112411 135628224.0 162.134018 716995.125 162.140793 1006811.875 162.148605 446415.78125 162.164902 112350.90625 179.906281 86199.890625 180.201385 88294.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016288596 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=l-carnitine-hydrochloride (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Carboxyibuprofen_carnitine.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288596 SCANS=8760 51.26572 23434.560547 52.721142 24937.019531 57.034401 182551.65625 57.49432 18586.080078 58.066441 174515.515625 59.074009 64721.179688 60.081699 2911224.0 60.08419 41682.128906 60.084919 58167.921875 62.028622 22802.560547 68.566208 20817.970703 70.806763 21718.609375 85.029083 2926854.25 92.55056 103892.289062 102.091843 3038038.25 103.039459 9654069.0 103.053482 62433.429688 106.065613 31696.449219 121.049896 59223.429688 134.060181 219097.671875 162.053741 68615.078125 162.068512 44805.550781 162.076447 89256.132812 162.084412 275975.375 162.090073 245827.640625 162.112503 38586876.0 162.13501 180536.765625 162.140717 278843.5 162.148682 94253.570312 162.164917 45829.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016288598 PEPMASS=184.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=l-carnitine-hydrochloride (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Carboxyibuprofen_carnitine.mzML:scan:187 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288598 SCANS=8761 58.066101 2636.01001 58.584251 1156.420044 71.061234 10619.660156 86.071861 1799.400024 90.947853 1333.869995 92.551064 6702.240234 94.425293 1520.969971 95.705566 1539.810059 96.056137 2049.580078 102.091667 8333.719727 104.082802 1796.26001 113.082642 10282.070312 113.964157 3288.22998 114.066643 10333.290039 114.966049 1807.050049 125.001938 7184.700195 125.006248 4674.529785 125.021133 1053995.375 125.039963 8260.679688 131.974258 4375.290039 132.976486 4236.27002 137.998627 1857.290039 138.091248 1734.829956 139.05011 2224.320068 139.060211 1582.959961 139.086624 3864.689941 140.093002 4501.72998 142.050583 1945.949951 143.031509 38380.339844 146.611008 1528.27002 156.087769 2300.820068 160.928879 2703.73999 160.97197 1830.099976 166.047592 18242.410156 166.087448 2300.810059 166.10881 61339.371094 166.122742 3367.179932 184.017166 1854.290039 184.094528 403095.96875 184.118668 51414.011719 184.138092 1727.150024 184.143967 2494.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016288600 PEPMASS=394.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carboxyibuprofen_carnitine (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(OC(CC(O)=O)C[N+](C)(C)C)=O)(C)CC1=CC=C(C=C1)C(C)C(O)=O INCHI=InChI=1S/C21H31NO6/c1-14(19(25)26)16-9-7-15(8-10-16)12-21(2,3)20(27)28-17(11-18(23)24)13-22(4,5)6/h7-10,14,17H,11-13H2,1-6H3,(H-,23,24,25,26)/p+1 INCHIAUX=AIHHQLIVDKSSJH-UHFFFAOYSA-O PUBMED=Carboxyibuprofen_carnitine.mzML:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288600 SCANS=8762 50.274639 4033.189941 58.065929 21955.0 58.099411 4599.009766 58.50518 4388.649902 60.081718 50583.160156 65.436111 4250.220215 69.034203 6809.279785 71.049919 166533.625 76.552994 5186.890137 79.731369 4506.819824 82.497581 5004.290039 82.713638 5159.580078 84.081482 19641.210938 85.029068 655271.5 86.097092 27399.300781 87.100487 13199.929688 91.054657 11641.429688 92.121132 4649.850098 92.549896 11342.919922 99.027344 9980.19043 99.031227 29895.75 99.033791 25783.109375 99.044571 4270801.5 99.055237 24243.529297 99.058006 32407.160156 103.123589 11784.519531 105.07 10836.94043 107.049507 39765.820312 111.209518 5854.529785 113.674042 4830.509766 117.055794 6054.220215 117.061867 7166.069824 117.070099 186796.65625 119.08593 22206.449219 120.089508 4753.939941 121.064934 23039.75 129.094666 5597.930176 129.102386 222341.390625 129.112106 12740.990234 130.098083 9999.089844 130.106049 127199.351562 131.10849 28218.179688 137.805206 5171.810059 143.094742 7537.799805 144.102188 56850.191406 145.089111 7553.740234 145.101242 461914.28125 146.104507 65523.269531 147.107346 27210.740234 156.149673 7626.950195 158.117538 101962.8125 163.075348 152181.109375 164.078842 37836.398438 165.081284 25739.619141 173.096146 136917.203125 173.110321 10758.230469 174.099411 6692.319824 174.160355 17935.849609 175.162949 19485.609375 177.091019 36790.238281 191.092377 8554.80957 191.106613 415796.78125 192.109955 227826.5625 192.127304 11308.450195 193.112717 163936.734375 204.39212 6592.459961 205.122467 15985.889648 219.101791 48955.539062 220.105347 31696.189453 221.107162 29157.429688 227.083832 5451.319824 232.160889 8669.709961 233.117493 19913.259766 247.151535 8975.769531 248.1539 9910.910156 250.133835 6160.52002 265.163574 6570.669922 266.164185 9396.480469 275.127625 794631.625 276.159119 96586.90625 277.162689 317906.75 278.165344 576949.375 278.197937 12258.349609 318.476074 5353.560059 321.21701 44425.25 322.220215 129098.171875 323.223145 462350.0625 335.117279 4109.649902 335.148682 186326.75 335.186096 5735.089844 349.200928 11687.580078 394.221924 1982984.375 END IONS BEGIN IONS TITLE=CCMSLIB00016288602 PEPMASS=394.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carboxyibuprofen_carnitine (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(OC(CC(O)=O)C[N+](C)(C)C)=O)(C)CC1=CC=C(C=C1)C(C)C(O)=O INCHI=InChI=1S/C21H31NO6/c1-14(19(25)26)16-9-7-15(8-10-16)12-21(2,3)20(27)28-17(11-18(23)24)13-22(4,5)6/h7-10,14,17H,11-13H2,1-6H3,(H-,23,24,25,26)/p+1 INCHIAUX=AIHHQLIVDKSSJH-UHFFFAOYSA-O PUBMED=Carboxyibuprofen_carnitine.mzML:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288602 SCANS=8763 51.582321 8662.219727 52.43021 6969.220215 53.890598 8239.650391 57.034439 30427.199219 58.066181 17315.580078 60.081699 179727.1875 62.939159 7695.970215 63.181198 8417.099609 71.049667 10142.75 71.324654 8894.400391 84.081497 22286.300781 85.029121 3096819.5 85.039597 17717.990234 86.097183 31445.019531 91.055153 27095.349609 92.549423 9311.69043 99.044632 145146.0 102.760651 9697.889648 103.039703 11688.400391 105.07029 13379.450195 107.049583 35406.601562 117.070213 227823.796875 118.077942 23135.220703 119.085838 11700.360352 124.481079 8600.44043 129.078873 31502.650391 129.102448 174992.125 130.078293 21312.339844 130.106293 85864.59375 131.107803 20467.570312 143.085144 14428.620117 144.102066 255361.734375 145.092758 34707.609375 145.101303 1867251.375 146.10437 44770.269531 147.108185 22077.710938 155.085831 60754.449219 156.150772 11065.620117 163.075455 307623.59375 164.079193 29175.300781 165.081726 26070.539062 173.081024 19298.390625 173.096222 486399.09375 174.101547 12073.849609 174.161026 9514.070312 191.106827 379332.9375 192.110306 184942.3125 193.112762 131388.734375 205.122192 199504.671875 219.085587 33562.171875 219.101639 1642577.75 220.105423 22367.310547 221.108521 21243.960938 229.76651 10247.30957 247.098007 15400.900391 265.106232 14288.769531 266.166656 11817.480469 275.127838 476888.96875 276.159637 79137.203125 277.16272 196135.046875 278.165436 430740.84375 303.122711 1338261.875 321.215607 23947.109375 322.220581 109322.09375 323.223297 349744.625 335.149628 27460.029297 349.202118 14349.969727 394.22229 3283125.75 394.329163 22806.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016288604 PEPMASS=394.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carboxyibuprofen_carnitine (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(O)=O)(C)CC1=CC=C(C=C1)C(C)C(OC(CC(O)=O)C[N+](C)(C)C)=O INCHI=InChI=1S/C21H31NO6/c1-14(19(25)28-17(11-18(23)24)13-22(4,5)6)16-9-7-15(8-10-16)12-21(2,3)20(26)27/h7-10,14,17H,11-13H2,1-6H3,(H-,23,24,26,27)/p+1 INCHIAUX=CZYLAPPBRTVNPO-UHFFFAOYSA-O PUBMED=Carboxyibuprofen_carnitine.mzML:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288604 SCANS=8764 50.274639 4033.189941 58.065929 21955.0 58.099411 4599.009766 58.50518 4388.649902 60.081718 50583.160156 65.436111 4250.220215 69.034203 6809.279785 71.049919 166533.625 76.552994 5186.890137 79.731369 4506.819824 82.497581 5004.290039 82.713638 5159.580078 84.081482 19641.210938 85.029068 655271.5 86.097092 27399.300781 87.100487 13199.929688 91.054657 11641.429688 92.121132 4649.850098 92.549896 11342.919922 99.027344 9980.19043 99.031227 29895.75 99.033791 25783.109375 99.044571 4270801.5 99.055237 24243.529297 99.058006 32407.160156 103.123589 11784.519531 105.07 10836.94043 107.049507 39765.820312 111.209518 5854.529785 113.674042 4830.509766 117.055794 6054.220215 117.061867 7166.069824 117.070099 186796.65625 119.08593 22206.449219 120.089508 4753.939941 121.064934 23039.75 129.094666 5597.930176 129.102386 222341.390625 129.112106 12740.990234 130.098083 9999.089844 130.106049 127199.351562 131.10849 28218.179688 137.805206 5171.810059 143.094742 7537.799805 144.102188 56850.191406 145.089111 7553.740234 145.101242 461914.28125 146.104507 65523.269531 147.107346 27210.740234 156.149673 7626.950195 158.117538 101962.8125 163.075348 152181.109375 164.078842 37836.398438 165.081284 25739.619141 173.096146 136917.203125 173.110321 10758.230469 174.099411 6692.319824 174.160355 17935.849609 175.162949 19485.609375 177.091019 36790.238281 191.092377 8554.80957 191.106613 415796.78125 192.109955 227826.5625 192.127304 11308.450195 193.112717 163936.734375 204.39212 6592.459961 205.122467 15985.889648 219.101791 48955.539062 220.105347 31696.189453 221.107162 29157.429688 227.083832 5451.319824 232.160889 8669.709961 233.117493 19913.259766 247.151535 8975.769531 248.1539 9910.910156 250.133835 6160.52002 265.163574 6570.669922 266.164185 9396.480469 275.127625 794631.625 276.159119 96586.90625 277.162689 317906.75 278.165344 576949.375 278.197937 12258.349609 318.476074 5353.560059 321.21701 44425.25 322.220215 129098.171875 323.223145 462350.0625 335.117279 4109.649902 335.148682 186326.75 335.186096 5735.089844 349.200928 11687.580078 394.221924 1982984.375 END IONS BEGIN IONS TITLE=CCMSLIB00016288606 PEPMASS=394.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carboxyibuprofen_carnitine (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(O)=O)(C)CC1=CC=C(C=C1)C(C)C(OC(CC(O)=O)C[N+](C)(C)C)=O INCHI=InChI=1S/C21H31NO6/c1-14(19(25)28-17(11-18(23)24)13-22(4,5)6)16-9-7-15(8-10-16)12-21(2,3)20(26)27/h7-10,14,17H,11-13H2,1-6H3,(H-,23,24,26,27)/p+1 INCHIAUX=CZYLAPPBRTVNPO-UHFFFAOYSA-O PUBMED=Carboxyibuprofen_carnitine.mzML:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288606 SCANS=8765 51.582321 8662.219727 52.43021 6969.220215 53.890598 8239.650391 57.034439 30427.199219 58.066181 17315.580078 60.081699 179727.1875 62.939159 7695.970215 63.181198 8417.099609 71.049667 10142.75 71.324654 8894.400391 84.081497 22286.300781 85.029121 3096819.5 85.039597 17717.990234 86.097183 31445.019531 91.055153 27095.349609 92.549423 9311.69043 99.044632 145146.0 102.760651 9697.889648 103.039703 11688.400391 105.07029 13379.450195 107.049583 35406.601562 117.070213 227823.796875 118.077942 23135.220703 119.085838 11700.360352 124.481079 8600.44043 129.078873 31502.650391 129.102448 174992.125 130.078293 21312.339844 130.106293 85864.59375 131.107803 20467.570312 143.085144 14428.620117 144.102066 255361.734375 145.092758 34707.609375 145.101303 1867251.375 146.10437 44770.269531 147.108185 22077.710938 155.085831 60754.449219 156.150772 11065.620117 163.075455 307623.59375 164.079193 29175.300781 165.081726 26070.539062 173.081024 19298.390625 173.096222 486399.09375 174.101547 12073.849609 174.161026 9514.070312 191.106827 379332.9375 192.110306 184942.3125 193.112762 131388.734375 205.122192 199504.671875 219.085587 33562.171875 219.101639 1642577.75 220.105423 22367.310547 221.108521 21243.960938 229.76651 10247.30957 247.098007 15400.900391 265.106232 14288.769531 266.166656 11817.480469 275.127838 476888.96875 276.159637 79137.203125 277.16272 196135.046875 278.165436 430740.84375 303.122711 1338261.875 321.215607 23947.109375 322.220581 109322.09375 323.223297 349744.625 335.149628 27460.029297 349.202118 14349.969727 394.22229 3283125.75 394.329163 22806.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016288608 PEPMASS=312.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCc2cccc(O)c2)cc1 INCHI=InChI=1S/C20H25NO2/c1-14(2)11-16-7-9-18(10-8-16)15(3)20(23)21-13-17-5-4-6-19(22)12-17/h4-10,12,14-15,22H,11,13H2,1-3H3,(H,21,23)/t15-/m1/s1 INCHIAUX=SGHGLLOLDQODKL-OAHLLOKOSA-N PUBMED=AP_2017.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288608 SCANS=8766 51.537769 93784.453125 53.039509 56380.101562 57.070702 728789.375 57.972912 55366.820312 77.039307 154434.703125 79.050667 87534.59375 79.05484 1029405.25 80.137192 58644.449219 88.679413 56428.128906 91.05442 530908.375 92.553497 158842.578125 95.049683 466676.03125 105.045067 185355.703125 105.070183 3921851.5 105.075928 51377.839844 107.0494 24905140.0 107.064308 218230.828125 117.069489 304006.78125 118.078049 177201.625 119.076897 130853.226562 119.085663 4090160.25 119.092148 76926.179688 119.094452 94280.65625 124.075684 748531.5 131.085266 98498.898438 132.080612 204009.78125 133.064789 227537.09375 133.101395 124486.296875 134.096329 147691.578125 139.755417 66270.367188 149.309097 65181.050781 150.091232 3226629.25 161.078201 79348.171875 161.104034 387796.0 161.110504 341073.3125 161.132248 70515784.0 161.16008 497363.0625 162.090851 123645.328125 190.158737 17339690.0 190.194016 94933.882812 206.11322 259830.140625 206.153702 47485452.0 206.184723 234239.90625 206.194153 342791.4375 218.153946 668573.3125 267.173828 215057.890625 312.195038 6232783.0 312.363159 131341.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016288610 PEPMASS=456.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@H](C)c1ccc(CC(C)C)cc1 INCHI=InChI=1S/C31H53NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32-31(33)28(4)30-23-21-29(22-24-30)26-27(2)3/h12-13,21-24,27-28H,5-11,14-20,25-26H2,1-4H3,(H,32,33)/b13-12-/t28-/m1/s1 INCHIAUX=CCEJIXNSCBSQQR-FQGSIFQHSA-N PUBMED=AP_2017.mzML:scan:3436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288610 SCANS=8767 50.71056 16558.929688 50.7131 203341.6875 52.364712 5529.990234 55.05513 54470.339844 57.070721 113606.40625 58.30323 7499.109863 65.870247 8036.609863 69.070641 94087.726562 71.086151 20137.089844 72.690468 6155.5 79.054733 14128.450195 83.086143 105582.5 85.101982 10130.290039 91.054558 85194.023438 92.548393 53246.730469 92.554916 30649.25 97.101593 82803.632812 103.054497 9982.879883 105.070183 553964.875 105.075996 8285.150391 107.085663 10619.490234 111.116982 30114.779297 117.069962 35248.960938 118.077843 26191.050781 119.085648 697094.1875 119.092072 10217.070312 119.094833 10063.19043 128.14238 8936.55957 132.08046 11258.580078 133.1008 16028.290039 142.158768 9173.94043 150.091309 47295.140625 156.175125 12958.280273 161.104248 34452.050781 161.132278 5401077.0 161.160294 33697.050781 161.167679 12446.110352 170.190292 15255.730469 184.205704 15506.280273 190.158859 182031.921875 198.221558 12403.929688 206.153778 82828.328125 266.285156 19409.240234 268.299377 1459647.0 284.729126 8437.179688 344.295441 13673.269531 358.308075 9430.580078 365.310303 7712.709961 374.649872 8212.089844 386.341095 8067.160156 400.358246 35517.671875 456.419067 3928152.75 456.550781 22900.419922 456.5896 12296.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016288612 PEPMASS=473.445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_oleylamine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@H](C)c1ccc(CC(C)C)cc1 INCHI=InChI=1S/C31H53NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32-31(33)28(4)30-23-21-29(22-24-30)26-27(2)3/h12-13,21-24,27-28H,5-11,14-20,25-26H2,1-4H3,(H,32,33)/b13-12-/t28-/m1/s1 INCHIAUX=CCEJIXNSCBSQQR-FQGSIFQHSA-N PUBMED=AP_2017.mzML:scan:3394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288612 SCANS=8768 50.220589 1373.27002 50.713112 14905.169922 55.054989 3741.26001 57.070572 5434.569824 69.070457 7730.97998 72.673882 1606.660034 82.479843 1626.869995 83.085953 3318.139893 91.054497 4977.529785 92.552544 3356.449951 97.101646 2481.919922 101.109756 2247.110107 105.070152 34060.539062 117.704643 1866.0 118.077408 1944.540039 119.085678 43188.460938 120.020882 1852.959961 150.091034 4260.899902 161.132278 363927.375 162.135941 3154.800049 190.159058 9948.200195 206.153015 4554.839844 256.612152 1917.170044 268.270752 3903.179932 268.299469 85628.210938 356.634583 2024.040039 430.401062 5163.259766 432.411011 8592.980469 452.130249 2190.550049 456.419006 295502.625 END IONS BEGIN IONS TITLE=CCMSLIB00016288615 PEPMASS=338.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1 INCHI=InChI=1S/C22H27NO2/c1-14(2)12-16-8-10-17(11-9-16)15(3)22(25)23-21-19-7-5-4-6-18(19)13-20(21)24/h4-11,14-15,20-21,24H,12-13H2,1-3H3,(H,23,25)/t15-,20+,21-/m1/s1 INCHIAUX=DUYUTACEOITPKN-GQWLDOHISA-N PUBMED=AP_2017.mzML:scan:2943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288615 SCANS=8769 51.537701 85751.242188 53.93441 64243.328125 55.018681 140175.375 57.070728 511668.625 62.005421 60296.699219 65.901543 69860.710938 69.799637 74807.65625 77.039558 106432.90625 79.054771 230013.75 91.05471 1005659.375 92.548126 192896.84375 92.55397 160611.578125 95.049454 97831.929688 103.054558 279110.15625 105.07019 5220304.5 115.054466 886954.625 117.070053 112229.90625 118.078041 146999.734375 119.076973 106442.46875 119.085663 3118593.75 132.080688 703856.625 133.064728 19617370.0 149.337509 81952.789062 149.896271 102538.898438 150.091217 2015694.75 151.075272 213789.953125 161.132278 35436856.0 161.15979 203564.59375 164.78981 95577.046875 166.568298 75272.921875 174.090942 95667.007812 206.153748 26187126.0 291.859436 88824.398438 292.234161 73535.703125 321.182922 129016.429688 338.210999 235053.203125 338.351044 116532.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016288617 PEPMASS=416.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_1-aminopentadecane (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCNC(=O)[C@H](C)c1ccc(CC(C)C)cc1 INCHI=InChI=1S/C28H49NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-28(30)25(4)27-20-18-26(19-21-27)23-24(2)3/h18-21,24-25H,5-17,22-23H2,1-4H3,(H,29,30)/t25-/m1/s1 INCHIAUX=CPMRBIQVIDPMQC-RUZDIDTESA-N PUBMED=AP_2017.mzML:scan:3328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288617 SCANS=8770 50.555431 3898.47998 51.023869 9227.089844 53.002991 13901.580078 53.039551 5706.950195 53.998249 3233.629883 55.018688 10025.900391 55.055061 20488.130859 57.070728 821315.375 57.073002 7367.75 58.065979 25573.710938 61.238541 5758.209961 61.241749 14065.969727 62.57085 3388.399902 63.02388 4494.609863 65.039459 5411.970215 67.054993 3770.540039 69.070633 30464.210938 71.086227 315584.625 72.044922 31609.429688 74.060783 10638.589844 74.096832 5844.580078 77.035507 3922.949951 77.038803 20854.240234 79.051262 2640.149902 79.05481 148814.0625 81.070183 4960.129883 83.086281 21476.380859 85.101723 257942.296875 85.107246 5655.939941 86.060493 4974.490234 86.360924 4288.529785 91.054657 606948.25 92.548683 5649.890137 93.07045 26032.080078 95.049728 12237.019531 97.101387 15579.009766 103.054153 51777.449219 104.062309 19560.230469 104.094719 34701.910156 105.055458 33186.371094 105.07016 4666988.5 105.081627 20987.480469 105.084953 31051.949219 105.098167 4915.75 107.085701 170599.59375 109.064362 6603.100098 111.11763 4831.899902 115.054604 7726.22998 117.057693 20804.640625 117.069977 261504.953125 118.077667 130743.789062 119.062302 15002.599609 119.067879 32498.650391 119.07164 22959.720703 119.085617 4358665.5 119.099854 24655.919922 119.10321 30645.720703 119.119614 6291.959961 120.093613 8236.080078 121.101677 8208.650391 131.049255 51866.28125 131.085861 16522.740234 132.080795 177296.03125 133.064728 100464.289062 133.10112 140459.65625 144.080307 30924.570312 145.08812 7790.129883 145.100281 5508.970215 146.095947 22132.609375 146.106827 5985.02002 147.116943 13302.019531 150.081375 10290.120117 150.091202 566537.625 159.11647 5538.180176 161.065979 6594.620117 161.071289 11993.110352 161.081833 7621.22998 161.088074 27456.849609 161.096039 51155.828125 161.104355 133373.21875 161.110275 128823.476562 161.132233 20650912.0 161.154007 90948.617188 161.160339 129954.546875 161.168396 45796.449219 161.185165 23140.910156 163.147858 7919.370117 188.143311 14839.839844 189.128693 6901.600098 202.159531 20458.759766 206.133652 10501.070312 206.153702 311281.53125 206.173721 6198.049805 226.252563 66198.4375 228.222015 12314.049805 228.268173 2445226.0 228.31546 16507.300781 234.221893 7220.370117 248.201202 5746.890137 254.255402 6251.939941 254.261795 4131.569824 254.283615 216612.375 254.310562 8905.419922 269.981598 4728.870117 282.279602 32369.619141 342.316101 26657.970703 358.311829 4982.100098 360.325134 830997.875 398.377808 26774.529297 416.204468 15383.099609 416.237427 31861.019531 416.27005 93798.523438 416.387726 17163274.0 416.477997 154581.78125 416.501953 150144.21875 416.536072 46884.851562 416.568817 22564.810547 416.604523 18455.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016288619 PEPMASS=310.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-ethylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccccc1NC(=O)[C@H](C)c1ccc(CC(C)C)cc1 INCHI=InChI=1S/C21H27NO/c1-5-18-8-6-7-9-20(18)22-21(23)16(4)19-12-10-17(11-13-19)14-15(2)3/h6-13,15-16H,5,14H2,1-4H3,(H,22,23)/t16-/m1/s1 INCHIAUX=ALQBIVCVIVBKSZ-MRXNPFEDSA-N PUBMED=AP_2017.mzML:scan:3034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288619 SCANS=8771 51.023972 3552.52002 55.05505 4536.950195 57.068039 6885.52002 57.070709 115660.203125 77.039322 8859.740234 77.552483 13473.780273 79.054871 10119.349609 82.557983 2929.860107 85.858017 3611.659912 88.886497 3048.159912 91.054626 136747.828125 91.06031 6146.339844 92.547928 3650.540039 93.057663 100070.523438 93.070213 4043.850098 94.065529 954277.8125 95.049583 20178.800781 103.05452 10813.040039 104.049507 4634.560059 104.061981 3612.540039 105.070129 608904.6875 106.065491 7075.649902 107.085617 13516.780273 107.680847 3701.439941 117.069908 63536.75 118.077629 41636.378906 119.068069 5952.240234 119.071907 17467.759766 119.075523 7472.930176 119.085602 1110954.375 120.080757 65745.203125 122.060883 6068.490234 122.077843 13657.389648 122.096443 2198779.0 122.114983 13092.990234 123.080223 10115.540039 130.065247 18027.949219 131.085587 8474.269531 132.081177 4370.819824 133.064316 17490.300781 133.101059 26176.669922 147.068008 6814.609863 148.075684 71509.703125 148.11171 112261.648438 150.092514 3691.780029 158.095947 4492.459961 160.142365 3910.659912 161.075027 8001.660156 161.096237 17683.099609 161.104172 43623.101562 161.11058 43878.679688 161.121613 84185.929688 161.132187 6716281.0 161.160568 39996.941406 161.183701 7422.169922 161.194748 4392.279785 162.132355 3041.409912 176.107071 25581.640625 206.095551 4960.899902 206.155075 3461.98999 207.102814 3878.810059 220.111526 19233.919922 226.122086 5992.140137 234.126846 4632.0 235.135513 4156.390137 236.142685 47346.929688 254.153351 227820.890625 267.164459 4003.919922 282.184326 35821.550781 292.202148 23914.529297 310.062408 5798.370117 310.071991 4345.919922 310.098999 7040.27002 310.120331 16109.75 310.140686 48626.699219 310.157593 30609.929688 310.215759 6466725.5 310.275513 34469.640625 310.290253 45576.769531 310.312744 15229.69043 310.331482 7036.959961 310.352783 6333.350098 312.888763 4246.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016288621 PEPMASS=274.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCCC2CC2)cc1 INCHI=InChI=1S/C18H27NO/c1-13(2)12-16-6-8-17(9-7-16)14(3)18(20)19-11-10-15-4-5-15/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,19,20)/t14-/m1/s1 INCHIAUX=QWUGJDJCYPJVTE-CQSZACIVSA-N PUBMED=AP_2017.mzML:scan:2984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288621 SCANS=8772 50.234138 121084.226562 53.577419 134107.421875 56.721668 128336.671875 57.070709 1015912.6875 68.045807 152970.03125 68.55265 144696.265625 69.070602 1379967.125 76.574097 161850.0625 86.096893 2872694.25 91.054527 859684.8125 92.550537 583665.3125 94.3992 135347.75 105.070137 7616657.5 105.076012 128779.84375 117.069992 355403.9375 119.085648 6595047.5 132.080566 240365.484375 133.064606 333557.4375 150.091171 4967886.0 161.132202 96737880.0 161.159561 650255.25 167.665817 144874.53125 190.142059 324126.65625 190.158722 4698896.0 190.175812 258065.34375 206.153671 15563182.0 218.153839 210267.609375 261.854187 207258.53125 274.215912 62425332.0 274.277588 524581.625 END IONS BEGIN IONS TITLE=CCMSLIB00016288623 PEPMASS=274.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCCC2CC2)cc1 INCHI=InChI=1S/C18H27NO/c1-13(2)12-16-6-8-17(9-7-16)14(3)18(20)19-11-10-15-4-5-15/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,19,20)/t14-/m1/s1 INCHIAUX=QWUGJDJCYPJVTE-CQSZACIVSA-N PUBMED=AP_2017.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288623 SCANS=8773 51.212551 6518.870117 53.94421 7400.609863 54.804291 6533.5 57.07077 84868.976562 57.932201 7791.080078 64.948479 6724.240234 65.323402 8748.459961 68.552933 19335.279297 69.070587 76393.203125 71.805069 7401.160156 80.431458 7353.279785 84.081329 96294.070312 86.060722 8850.19043 86.096947 1407814.625 91.054619 74447.203125 92.547653 31193.310547 92.554268 28005.080078 97.344162 9149.339844 97.728889 9130.099609 105.070137 391514.3125 111.577148 7681.669922 112.075813 98394.21875 112.112282 129160.65625 114.091637 19288.289062 117.070267 29165.919922 118.077728 22241.539062 119.085632 590668.75 121.345322 8087.410156 122.284538 7961.790039 130.486191 8113.640137 131.049072 22538.619141 133.064484 15604.910156 133.10112 16732.189453 140.106339 12682.099609 150.091034 88138.59375 159.11734 12593.889648 161.10437 30802.380859 161.110657 32690.720703 161.121658 71072.953125 161.132233 5240566.0 172.899765 8225.280273 175.532532 8029.540039 185.492615 8843.679688 190.158737 79995.65625 204.173767 14176.540039 206.15358 216067.0625 216.137833 28213.25 218.153534 132597.109375 231.162003 22620.320312 274.101135 13187.610352 274.154236 69319.671875 274.166779 53959.960938 274.215942 9778438.0 274.265808 57335.28125 274.277588 75965.273438 274.295685 19540.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016288625 PEPMASS=274.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCCC2CC2)cc1 INCHI=InChI=1S/C18H27NO/c1-13(2)12-16-6-8-17(9-7-16)14(3)18(20)19-11-10-15-4-5-15/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,19,20)/t14-/m1/s1 INCHIAUX=QWUGJDJCYPJVTE-CQSZACIVSA-N PUBMED=AP_2017.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288625 SCANS=8774 57.070629 5902.5 58.063919 1075.130005 58.066002 14332.490234 67.01178 1160.77002 69.070686 9613.490234 72.081253 1604.73999 78.61721 1312.819946 78.845581 1431.569946 84.081177 2736.040039 85.040024 1446.619995 86.096931 57922.621094 86.413818 1530.660034 87.092216 26995.689453 91.054741 6613.060059 92.551758 3357.790039 105.070198 27114.849609 111.091873 1787.689941 113.071114 24055.910156 116.081123 1890.130005 117.070419 3675.139893 118.077797 3427.370117 119.085617 47946.800781 119.093681 3308.560059 129.093536 3459.060059 129.102173 102239.773438 130.106171 2283.909912 143.106079 2717.820068 143.117966 5480.279785 144.1129 22706.0 150.091171 2735.77002 154.955627 1470.839966 161.132217 673336.0625 161.159668 3786.47998 162.135666 3265.419922 172.144165 222629.0625 173.147339 5721.560059 175.047623 1958.359985 176.142868 6577.560059 190.158752 56830.011719 200.139267 3990.570068 204.125397 1664.219971 206.153534 6277.080078 213.207458 2438.040039 216.174774 5798.890137 231.217941 10946.150391 233.089493 2746.629883 274.215881 207848.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016288627 PEPMASS=291.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCCC2CC2)cc1 INCHI=InChI=1S/C18H27NO/c1-13(2)12-16-6-8-17(9-7-16)14(3)18(20)19-11-10-15-4-5-15/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,19,20)/t14-/m1/s1 INCHIAUX=QWUGJDJCYPJVTE-CQSZACIVSA-N PUBMED=AP_2017.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288627 SCANS=8775 57.07074 40358.410156 58.065922 4751.390137 68.553009 5948.879883 69.066757 2790.570068 69.070618 93804.070312 77.039253 3514.889893 84.081093 5221.839844 86.09697 758039.3125 91.054604 39652.578125 92.552277 21165.660156 103.123306 13911.679688 105.064423 2821.540039 105.070137 203207.1875 117.069801 22092.880859 118.07811 12779.900391 119.085648 379258.625 129.10231 6958.180176 131.085571 6037.439941 133.065201 3571.0 133.101318 8457.75 134.096481 3749.919922 144.112625 4035.429932 150.091064 16772.880859 161.071899 5994.609863 161.096161 15131.900391 161.10437 29575.130859 161.110611 33710.71875 161.132248 5125829.5 161.16066 31056.269531 161.184647 7553.209961 164.920593 4305.140137 172.144012 11399.879883 190.111435 3430.149902 190.145157 5725.27002 190.158752 452599.71875 206.153778 65414.621094 218.154404 16737.630859 220.154984 5042.220215 246.184753 671314.75 274.153931 18471.640625 274.167297 12258.400391 274.215973 2592428.25 274.265625 14373.679688 274.277954 19304.050781 291.242584 1260976.5 END IONS BEGIN IONS TITLE=CCMSLIB00016288629 PEPMASS=356.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_1-(4-chlorophenyl)cyclopropanamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NC2(c3ccc(Cl)cc3)CC2)cc1 INCHI=InChI=1S/C22H26ClNO/c1-15(2)14-17-4-6-18(7-5-17)16(3)21(25)24-22(12-13-22)19-8-10-20(23)11-9-19/h4-11,15-16H,12-14H2,1-3H3,(H,24,25)/t16-/m1/s1 INCHIAUX=XNFYYKVITUULDR-MRXNPFEDSA-N PUBMED=AP_2017.mzML:scan:3038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288629 SCANS=8776 56.050289 34996.199219 57.070671 51926.441406 65.207802 8393.25 67.889648 8339.599609 79.854027 9876.490234 80.073692 7797.609863 84.522614 8110.410156 91.054619 81629.53125 92.549477 17667.539062 97.7164 7866.870117 103.054512 9467.839844 105.07019 241513.90625 114.988968 8791.980469 115.054466 77155.703125 116.062363 97681.570312 117.070053 44681.101562 118.077873 30973.630859 119.07682 16577.179688 119.085648 593489.0625 132.080368 16822.039062 133.064819 14215.44043 133.088211 51800.070312 133.099884 8027.089844 138.010315 14612.860352 150.177231 8992.44043 151.030563 101129.84375 153.033264 20024.0 161.132202 3429652.0 162.135315 11333.870117 168.027649 33011.730469 168.033585 28355.689453 168.057175 5249393.5 168.086761 39194.488281 173.637192 11041.419922 198.549316 10652.889648 311.219604 43449.878906 367.880829 10646.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016288631 PEPMASS=304.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_heptylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)[C@H](C)c1ccc(CC(C)C)cc1 INCHI=InChI=1S/C20H33NO/c1-5-6-7-8-9-14-21-20(22)17(4)19-12-10-18(11-13-19)15-16(2)3/h10-13,16-17H,5-9,14-15H2,1-4H3,(H,21,22)/t17-/m1/s1 INCHIAUX=OSAOJFROSZAOQN-QGZVFWFLSA-N PUBMED=AP_2017.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288631 SCANS=8777 57.068119 368953.0625 57.07074 4449745.5 59.509708 163817.640625 71.028931 190298.8125 71.309723 186763.9375 76.064301 249658.84375 79.054947 344302.5625 91.054581 1497689.375 92.547173 268674.71875 92.552406 841420.625 105.070168 12327750.0 107.085709 494041.84375 116.143539 16149857.0 117.070053 561139.75 119.076897 454341.8125 119.085709 12524016.0 119.093277 338214.96875 131.049622 241099.5 132.080582 538775.0 133.064697 426374.84375 133.101028 465970.75 142.159134 2389301.0 150.091095 1706587.25 161.132248 94022152.0 161.159729 547485.875 161.190948 202189.796875 170.154007 209331.59375 190.984436 224927.953125 197.933777 298645.25 206.153854 1333693.5 206.664261 252621.265625 246.187988 252089.625 248.200272 6761531.0 248.226074 315769.75 286.254456 316888.5 304.262817 138725376.0 304.336151 868849.0 309.396332 234800.40625 315.877289 262997.375 END IONS BEGIN IONS TITLE=CCMSLIB00016288634 PEPMASS=402.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NC(c2ccccc2)C(O)c2ccccc2)cc1 INCHI=InChI=1S/C27H31NO2/c1-19(2)18-21-14-16-22(17-15-21)20(3)27(30)28-25(23-10-6-4-7-11-23)26(29)24-12-8-5-9-13-24/h4-17,19-20,25-26,29H,18H2,1-3H3,(H,28,30)/t20-,25?,26?/m1/s1 INCHIAUX=JITJIUDWDIPCFC-LSCLNCKRSA-N PUBMED=AP_2017.mzML:scan:2995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288634 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288634 SCANS=8778 53.48814 170798.265625 54.507969 175389.8125 57.070721 1020903.875 65.849808 161258.78125 74.144371 160454.734375 79.054459 175804.046875 83.760132 203943.5625 91.054672 4457858.5 92.553658 487779.75 93.070297 308716.75 104.049507 1046868.4375 105.033691 593564.4375 105.06324 325584.28125 105.070137 4672466.5 117.063217 197524.3125 117.070259 728203.4375 118.065277 4052587.25 118.074303 197886.96875 118.077713 356394.71875 119.076874 409347.0625 119.085602 10638198.0 123.677849 184924.28125 133.100006 180834.703125 148.618408 168932.859375 161.132187 67506616.0 161.159531 442551.0 167.523529 218125.4375 178.077301 4191072.25 179.085175 10266588.0 179.100998 441439.5 196.074188 1048309.9375 196.082794 625356.8125 196.111771 166898032.0 196.149078 1066065.125 196.159607 423240.25 197.095566 269906.0625 206.152924 649811.5625 230.672806 170336.703125 243.846436 174256.125 261.893036 171866.90625 350.693359 175554.671875 384.182648 359620.15625 384.231506 7189828.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288636 PEPMASS=338.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1 INCHI=InChI=1S/C23H31NO/c1-16(2)15-18-7-9-19(10-8-18)17(3)22(25)24-21-13-11-20(12-14-21)23(4,5)6/h7-14,16-17H,15H2,1-6H3,(H,24,25)/t17-/m1/s1 INCHIAUX=JPBOXONAUJJFKY-QGZVFWFLSA-N PUBMED=AP_2017.mzML:scan:3086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288636 SCANS=8779 55.52182 101600.648438 57.070759 2188155.25 61.091549 114608.6875 70.544724 138711.34375 79.467537 119020.390625 91.054619 502934.1875 92.550758 1108612.625 94.065598 7595191.5 94.070686 188248.953125 94.071617 321029.6875 97.694969 135236.328125 105.063232 191140.234375 105.070107 2363740.25 115.266151 127699.851562 117.070374 187960.203125 118.077797 253333.8125 119.08564 4856331.0 120.080727 574890.25 124.58152 141743.953125 133.131989 125408.96875 144.849442 128643.65625 145.836533 122848.65625 146.61084 131715.15625 148.075623 344951.28125 150.127655 2974206.5 161.132263 42000072.0 161.159851 203793.3125 172.990768 125828.1875 176.143082 295343.28125 208.111755 248511.40625 226.122177 1261572.5 264.174286 174917.125 282.184753 46084544.0 282.249451 284016.75 338.247131 42898584.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288638 PEPMASS=289.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-aminothiazole (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C16H20N2OS/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(19)18-16-17-8-9-20-16/h4-9,11-12H,10H2,1-3H3,(H,17,18,19)/t12-/m1/s1 INCHIAUX=XXHYVCJVOSWFIG-GFCCVEGCSA-N PUBMED=AP_2017.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288638 SCANS=8780 57.070641 388863.125 58.995831 89723.203125 59.882389 63730.320312 74.492973 68215.203125 83.927391 65462.988281 87.266586 68003.03125 91.054611 484221.15625 92.548859 307725.40625 101.003403 256278.203125 101.017143 42624812.0 101.027763 203903.265625 101.03096 290965.625 105.070107 1819503.125 107.924881 64898.039062 117.069847 188214.359375 118.077751 129907.976562 119.07692 180806.703125 119.085648 4828986.0 119.092041 102429.320312 149.62706 88926.101562 159.629761 73678.15625 160.5271 70853.273438 161.132202 30154706.0 161.15976 171536.15625 165.640274 71983.679688 201.689819 77131.5 289.13623 14459568.0 304.819519 102709.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016288640 PEPMASS=375.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-Bromo-1,2-benzenediamine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)Nc2cc(Br)ccc2N)cc1 INCHI=InChI=1S/C19H23BrN2O/c1-12(2)10-14-4-6-15(7-5-14)13(3)19(23)22-18-11-16(20)8-9-17(18)21/h4-9,11-13H,10,21H2,1-3H3,(H,22,23)/t13-/m1/s1 INCHIAUX=XOUGDNAYYFNRPN-CYBMUJFWSA-N PUBMED=AP_2017.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288640 SCANS=8781 57.070721 47351.800781 61.925461 5300.339844 62.496349 5828.120117 89.787216 7017.689941 91.05468 67354.140625 92.549713 12639.509766 94.065514 7469.240234 103.054626 8493.230469 105.063362 11874.040039 105.070183 238627.765625 108.068443 21078.029297 112.075737 20257.230469 116.019814 6424.589844 117.070053 47685.308594 118.077942 40072.011719 119.085648 579940.5 119.092796 6521.740234 119.09478 8782.320312 123.091454 10101.849609 125.107262 17812.189453 126.091217 7831.660156 133.101196 12225.519531 138.037216 8955.610352 139.042786 6243.399902 151.859436 6223.120117 156.047256 26470.830078 159.116638 67079.929688 160.120209 13464.889648 161.132217 4837047.5 161.160278 35033.960938 162.136032 9043.580078 169.13327 7912.069824 171.96344 6854.620117 184.69809 6594.720215 186.986282 378509.65625 191.141647 13471.30957 222.985641 11446.410156 290.237213 8167.819824 334.189636 11642.509766 357.09491 34081.058594 375.106415 52368.730469 375.37265 248914.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016288642 PEPMASS=318.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_octylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCNC(=O)[C@H](C)c1ccc(CC(C)C)cc1 INCHI=InChI=1S/C21H35NO/c1-5-6-7-8-9-10-15-22-21(23)18(4)20-13-11-19(12-14-20)16-17(2)3/h11-14,17-18H,5-10,15-16H2,1-4H3,(H,22,23)/t18-/m1/s1 INCHIAUX=LNJRJYWJDMCQIN-GOSISDBHSA-N PUBMED=AP_2017.mzML:scan:3108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288642 SCANS=8782 51.651821 99538.601562 52.655121 88666.34375 53.80611 122817.476562 56.0089 110843.171875 57.07074 143826.75 69.276047 106265.023438 92.547546 457712.6875 92.554176 581543.75 105.070107 1183034.75 108.211243 127240.789062 119.085548 948194.0625 120.598129 110120.78125 130.15918 1335647.125 146.389053 126830.140625 161.132248 7787472.0 163.131546 147440.53125 176.853821 128075.296875 201.742462 125367.117188 247.228165 135420.703125 262.215973 519063.125 318.278503 14855285.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288644 PEPMASS=264.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_3-amino-1-propanol (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCCCO)cc1 INCHI=InChI=1S/C16H25NO2/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(19)17-9-4-10-18/h5-8,12-13,18H,4,9-11H2,1-3H3,(H,17,19)/t13-/m1/s1 INCHIAUX=IMKQMOISJMNQHL-CYBMUJFWSA-N PUBMED=AP_2017.mzML:scan:2183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288644 SCANS=8783 51.005249 33981.109375 57.070671 549030.1875 58.063019 46060.710938 58.065979 1562263.75 66.933189 39996.039062 76.076347 9114278.0 91.054657 584132.1875 92.549141 148628.828125 105.06459 38324.648438 105.070168 2594383.5 117.070053 418917.15625 118.077621 252602.78125 119.085663 5872982.5 131.085876 52249.398438 133.100937 75516.476562 161.088074 82013.679688 161.104065 360693.96875 161.132248 50736940.0 161.160172 273630.78125 190.15947 95732.789062 233.028793 39611.300781 246.184784 2304156.0 246.205429 37558.191406 247.168823 1989520.5 247.194733 96222.546875 261.198486 44210.628906 264.195312 8452492.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288646 PEPMASS=264.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_3-amino-1-propanol (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCCCO)cc1 INCHI=InChI=1S/C16H25NO2/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(19)17-9-4-10-18/h5-8,12-13,18H,4,9-11H2,1-3H3,(H,17,19)/t13-/m1/s1 INCHIAUX=IMKQMOISJMNQHL-CYBMUJFWSA-N PUBMED=AP_2017.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288646 SCANS=8784 54.01947 1239.959961 56.139179 1211.719971 58.06596 309234.75 68.119476 1271.459961 76.321259 1588.640015 77.388237 1248.050049 86.096909 2853.370117 91.054878 4113.529785 92.549393 5283.669922 93.361717 1500.060059 95.105019 1342.97998 105.033974 2626.540039 105.070488 8593.910156 117.069962 7953.580078 119.049698 1443.530029 119.08577 4737.100098 121.064613 1463.52002 131.049057 1338.530029 131.085541 2247.159912 134.072083 8714.469727 135.080414 5429.850098 144.093796 1631.150024 145.064651 6699.149902 147.106949 2628.840088 147.116623 114305.4375 147.128769 2739.540039 155.356247 1498.880005 159.116562 41131.011719 160.086685 1859.079956 161.132141 24971.449219 162.136063 4502.040039 164.92099 2982.139893 169.101089 2471.090088 177.127151 199914.328125 187.111359 39037.601562 191.143021 5524.470215 204.17424 9122.480469 207.138 17584.300781 219.137665 19142.640625 245.175293 18693.210938 246.178528 4001.120117 247.187531 5647.609863 264.195251 398065.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016288648 PEPMASS=264.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_3-amino-1-propanol (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCCCO)cc1 INCHI=InChI=1S/C16H25NO2/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(19)17-9-4-10-18/h5-8,12-13,18H,4,9-11H2,1-3H3,(H,17,19)/t13-/m1/s1 INCHIAUX=IMKQMOISJMNQHL-CYBMUJFWSA-N PUBMED=AP_2017.mzML:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288648 SCANS=8785 57.070751 9117.370117 58.062988 2860.600098 58.065971 80123.21875 58.069 1441.040039 63.456532 1305.579956 76.076347 155515.828125 76.080147 1779.069946 76.082657 2838.090088 86.097061 2329.409912 91.054573 10970.410156 92.552406 7315.169922 105.063293 3097.189941 105.070168 50014.550781 105.077118 2769.570068 117.069939 8313.709961 118.077881 4539.399902 119.085678 120396.210938 119.092216 2131.290039 133.100861 2123.73999 161.104294 6246.290039 161.110489 5035.359863 161.132248 1093413.625 161.160065 6724.080078 161.18483 2224.25 164.920364 3657.149902 228.369812 1727.369995 236.125229 1871.47998 246.184875 19639.019531 247.168732 151032.5 264.195343 169639.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016288650 PEPMASS=298.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-aminomethylpyrazine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCc2cnccn2)cc1 INCHI=InChI=1S/C18H23N3O/c1-13(2)10-15-4-6-16(7-5-15)14(3)18(22)21-12-17-11-19-8-9-20-17/h4-9,11,13-14H,10,12H2,1-3H3,(H,21,22)/t14-/m1/s1 INCHIAUX=QHDMRGVSQPJMQL-CQSZACIVSA-N PUBMED=AP_2017.mzML:scan:2605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288650 SCANS=8786 51.715969 2546.120117 54.054241 2915.949951 54.714981 2684.300049 55.4464 3011.840088 57.07069 28936.869141 57.686489 3090.969971 66.034363 4051.919922 67.245583 2855.459961 69.045387 4074.830078 72.763924 2633.27002 73.682449 2644.929932 79.055038 3071.0 81.045288 6326.169922 83.060883 14303.429688 88.291512 3169.840088 91.05471 42414.351562 92.549263 15507.740234 93.04525 13643.139648 103.054443 3329.409912 105.070168 171041.5625 108.055489 3381.199951 109.063683 101882.921875 110.055977 9049.009766 110.071518 1233819.0 110.087479 8457.589844 110.100571 3710.310059 111.055557 132794.953125 111.063377 5841.680176 117.069939 28145.300781 118.077919 16111.839844 119.085663 371196.0625 119.094513 7232.060059 129.437424 3353.120117 133.101318 8952.459961 138.066071 7477.180176 161.096008 7892.310059 161.104416 20697.910156 161.110672 19327.560547 161.132233 3265852.25 222.102463 6883.970215 248.305969 3864.840088 280.180176 61100.429688 298.190857 375625.90625 298.226959 4914.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016288652 PEPMASS=278.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-amino-2-methyl-1-propanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NC(C)(C)CO)cc1 INCHI=InChI=1S/C17H27NO2/c1-12(2)10-14-6-8-15(9-7-14)13(3)16(20)18-17(4,5)11-19/h6-9,12-13,19H,10-11H2,1-5H3,(H,18,20)/t13-/m1/s1 INCHIAUX=SXOUNZFXKVXGFT-CYBMUJFWSA-N PUBMED=AP_2017.mzML:scan:2846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288652 SCANS=8787 51.46508 10866.019531 55.054989 57470.058594 57.070728 109027.820312 72.081482 567067.4375 73.065529 64615.980469 90.055397 29796.789062 90.091858 855076.4375 91.054688 92736.15625 92.548393 100126.070312 92.554878 46887.171875 105.063316 28525.720703 105.07016 482777.09375 117.069641 48328.390625 118.07769 27103.009766 119.076889 25710.150391 119.08567 772457.4375 119.092247 13086.009766 127.745293 13671.200195 132.081085 17688.029297 133.101334 18801.509766 146.815002 13524.099609 150.091232 170711.515625 159.11673 77439.078125 161.132263 8291097.0 161.160034 68576.34375 162.134659 14406.200195 203.142822 27619.910156 205.121658 43230.171875 206.153748 1892832.25 215.179123 221281.78125 235.187317 21661.119141 260.200226 40251.949219 261.184509 193898.953125 278.211029 1005771.375 END IONS BEGIN IONS TITLE=CCMSLIB00016288655 PEPMASS=290.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_(1R,2R)-2-Aminocyclopentanol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)N[C@@H]2CCC[C@H]2O)cc1 INCHI=InChI=1S/C18H27NO2/c1-12(2)11-14-7-9-15(10-8-14)13(3)18(21)19-16-5-4-6-17(16)20/h7-10,12-13,16-17,20H,4-6,11H2,1-3H3,(H,19,21)/t13-,16-,17-/m1/s1 INCHIAUX=UBFIBBYXXHPOIB-KBRIMQKVSA-N PUBMED=AP_2017.mzML:scan:2774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288655 SCANS=8788 51.537842 4511.22998 51.900459 4374.490234 53.03978 4533.600098 57.070709 147587.96875 58.438839 4699.149902 60.246059 4618.669922 65.039261 16310.660156 67.054993 346696.84375 67.057793 3526.98999 68.0495 8285.209961 72.551483 7932.439941 77.039558 6405.660156 83.70816 6462.72998 84.061256 7746.560059 84.070686 38082.820312 84.072968 32410.960938 84.081337 6457277.0 84.089546 37403.390625 84.091904 41961.96875 84.097572 7922.419922 84.100883 5917.0 85.064857 5046.810059 91.054649 158624.671875 91.060349 10095.599609 92.552254 24852.679688 102.084518 10084.389648 102.091667 439906.09375 102.098671 9581.769531 103.054337 11323.730469 104.061974 5770.339844 105.070168 788988.125 117.070007 78813.476562 118.077782 66674.796875 119.08564 1502769.75 131.08606 8537.459961 132.080444 7008.759766 133.064621 12719.889648 133.101166 27051.419922 144.690643 5889.22998 150.081467 3534.070068 150.091232 212891.34375 161.079697 9788.129883 161.104233 60088.171875 161.132263 10044353.0 161.154327 40768.851562 161.160583 58767.589844 202.096954 14286.040039 206.113724 11256.389648 206.153687 1873915.5 258.16095 6593.470215 272.200348 2789436.75 273.183929 21852.890625 290.210815 2559994.75 290.277161 17721.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016288657 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_3-picolylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCc2cccnc2)cc1 INCHI=InChI=1S/C19H24N2O/c1-14(2)11-16-6-8-18(9-7-16)15(3)19(22)21-13-17-5-4-10-20-12-17/h4-10,12,14-15H,11,13H2,1-3H3,(H,21,22)/t15-/m1/s1 INCHIAUX=PGGSHPXYXCGYPZ-OAHLLOKOSA-N PUBMED=AP_2017.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288657 SCANS=8789 52.77919 6690.759766 54.872742 6634.649902 57.07069 41644.460938 65.039337 21212.699219 74.297592 17768.769531 80.050163 13209.820312 85.004219 7450.390137 91.054573 42077.660156 92.049942 840787.0625 92.551567 22806.730469 93.057632 59722.558594 105.07019 281692.25 107.060692 152971.703125 108.044647 11530.730469 108.068611 11438.919922 109.076263 1295339.5 110.060272 95085.617188 117.070251 32731.939453 118.07769 13446.929688 119.060867 17058.730469 119.085663 568516.6875 120.093559 24770.199219 124.536659 7030.490234 133.101288 9210.929688 135.054916 56860.910156 135.091599 10985.099609 136.063217 61340.941406 137.046997 12528.620117 145.075699 88436.351562 161.132233 2102253.75 161.159943 11859.269531 162.711395 7472.580078 194.096313 27036.630859 196.112183 23988.279297 208.111832 8478.360352 209.121536 10211.129883 221.106857 17320.789062 237.150711 26189.419922 241.132889 120514.460938 252.174393 158112.390625 252.739273 7204.0 263.154114 17711.080078 264.162109 8121.990234 279.185425 145894.109375 285.464478 8327.200195 297.084991 22137.220703 297.124878 56966.070312 297.195526 9257382.0 297.266205 53095.078125 297.326202 11730.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016288660 PEPMASS=352.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-Pentylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCc1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 INCHI=InChI=1S/C24H33NO/c1-5-6-7-8-20-11-15-23(16-12-20)25-24(26)19(4)22-13-9-21(10-14-22)17-18(2)3/h9-16,18-19H,5-8,17H2,1-4H3,(H,25,26)/t19-/m1/s1 INCHIAUX=XMHPSKOMZYDHMS-LJQANCHMSA-N PUBMED=AP_2017.mzML:scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288660 SCANS=8790 51.93964 21592.900391 56.957779 18609.710938 57.070549 83355.101562 60.039539 18346.919922 63.003799 21293.400391 63.12561 19991.650391 65.876167 19101.710938 74.284561 25776.910156 84.103706 21965.769531 87.687859 20455.189453 91.054657 47184.550781 91.242081 18711.789062 92.552521 42722.800781 94.05999 40689.261719 94.065536 459983.15625 105.070198 330963.625 119.077072 27873.980469 119.085663 615435.6875 137.065002 22427.429688 148.075607 61101.460938 161.132233 3356412.75 164.143234 827065.25 164.157211 38180.300781 190.159317 66920.546875 282.185486 90173.859375 296.2005 99559.953125 330.620575 23646.849609 352.262756 3592300.5 END IONS BEGIN IONS TITLE=CCMSLIB00016288662 PEPMASS=286.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_5-Amino-1-methyl-1H-pyrazole (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccnn2C)cc1 INCHI=InChI=1S/C17H23N3O/c1-12(2)11-14-5-7-15(8-6-14)13(3)17(21)19-16-9-10-18-20(16)4/h5-10,12-13H,11H2,1-4H3,(H,19,21)/t13-/m1/s1 INCHIAUX=CJJFINLGHZFXEL-CYBMUJFWSA-N PUBMED=AP_2017.mzML:scan:2836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288662 SCANS=8791 53.879261 1155.869995 54.313469 1115.329956 54.6357 1292.650024 56.234089 1628.660034 57.070831 1209.119995 58.039532 1230.449951 61.084061 1164.089966 61.14851 1147.380005 64.413254 1238.089966 71.061089 2128.76001 73.070374 1190.26001 81.045273 4181.350098 81.481628 1199.530029 83.04834 1362.599976 91.054802 3734.860107 92.551743 2581.23999 98.071648 297552.84375 99.055481 3122.090088 104.070992 3263.709961 105.070236 6151.160156 119.0858 19916.349609 124.050758 5160.890137 141.67804 1546.199951 161.121536 1177.359985 161.132202 98838.273438 163.841293 1457.920044 190.111023 1747.969971 217.414886 1664.75 268.227142 3131.040039 286.144806 25135.470703 286.190765 339308.375 286.311523 2231.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016288664 PEPMASS=288.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_3,5-Diamino-1,2,4-triazole (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)Nc2nc(N)n[nH]2)cc1 INCHI=InChI=1S/C15H21N5O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(21)17-15-18-14(16)19-20-15/h4-7,9-10H,8H2,1-3H3,(H4,16,17,18,19,20,21)/t10-/m1/s1 INCHIAUX=NPJRVQPBFNEBOZ-SNVBAGLBSA-N PUBMED=AP_2017.mzML:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288664 SCANS=8792 52.894192 1153.400024 57.07061 3342.23999 58.04071 8759.860352 60.777531 1214.060059 78.050987 1345.189941 85.745934 1481.709961 90.631844 1324.27002 91.054718 3215.600098 92.549042 5693.709961 100.048576 2553.679932 100.062103 502302.21875 105.070267 13612.620117 117.069801 1841.02002 119.085663 30406.919922 140.296829 1466.790039 144.080566 2730.51001 146.059296 1509.810059 161.132156 190541.375 165.638443 1625.47998 171.006012 1871.72998 194.067978 4327.410156 228.14978 2632.179932 253.144562 3271.370117 270.171173 5338.850098 288.115173 18221.730469 288.181152 357306.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016288666 PEPMASS=312.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_o-Anisidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)[C@H](C)c1ccc(CC(C)C)cc1 INCHI=InChI=1S/C20H25NO2/c1-14(2)13-16-9-11-17(12-10-16)15(3)20(22)21-18-7-5-6-8-19(18)23-4/h5-12,14-15H,13H2,1-4H3,(H,21,22)/t15-/m1/s1 INCHIAUX=NKTFPGBZHFKELB-OAHLLOKOSA-N PUBMED=AP_2017.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288666 SCANS=8793 51.537769 93784.453125 53.039509 56380.101562 57.070702 728789.375 57.972912 55366.820312 77.039307 154434.703125 79.050667 87534.59375 79.05484 1029405.25 80.137192 58644.449219 88.679413 56428.128906 91.05442 530908.375 92.553497 158842.578125 95.049683 466676.03125 105.045067 185355.703125 105.070183 3921851.5 105.075928 51377.839844 107.0494 24905140.0 107.064308 218230.828125 117.069489 304006.78125 118.078049 177201.625 119.076897 130853.226562 119.085663 4090160.25 119.092148 76926.179688 119.094452 94280.65625 124.075684 748531.5 131.085266 98498.898438 132.080612 204009.78125 133.064789 227537.09375 133.101395 124486.296875 134.096329 147691.578125 139.755417 66270.367188 149.309097 65181.050781 150.091232 3226629.25 161.078201 79348.171875 161.104034 387796.0 161.110504 341073.3125 161.132248 70515784.0 161.16008 497363.0625 162.090851 123645.328125 190.158737 17339690.0 190.194016 94933.882812 206.11322 259830.140625 206.153702 47485452.0 206.184723 234239.90625 206.194153 342791.4375 218.153946 668573.3125 267.173828 215057.890625 312.195038 6232783.0 312.363159 131341.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016288669 PEPMASS=332.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_3,4-difluorobenzylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCc2ccc(F)c(F)c2)cc1 INCHI=InChI=1S/C20H23F2NO/c1-13(2)10-15-4-7-17(8-5-15)14(3)20(24)23-12-16-6-9-18(21)19(22)11-16/h4-9,11,13-14H,10,12H2,1-3H3,(H,23,24)/t14-/m1/s1 INCHIAUX=YWMOEZPTWAQKRY-CQSZACIVSA-N PUBMED=AP_2017.mzML:scan:3006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288669 SCANS=8794 50.24086 3473.659912 57.07061 9018.469727 59.061131 10080.530273 70.03701 4649.950195 70.60009 3996.820068 84.081352 8840.349609 92.547523 8547.400391 92.55275 14722.660156 105.070107 35807.960938 117.070412 5569.689941 119.085663 51269.820312 124.05571 86880.117188 126.091171 8024.700195 127.035378 1266399.25 144.061874 18348.160156 144.101212 5092.129883 159.116562 7686.100098 161.132202 701991.5 178.86792 5182.509766 190.158737 21716.179688 195.426392 6357.379883 231.097885 5408.129883 261.223602 4694.310059 272.200073 13398.759766 276.119629 36183.039062 287.160217 19486.619141 332.181244 710443.0625 352.642517 5430.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016288671 PEPMASS=347.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_Methyl 2-aminothiazole-5-carboxylate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)c1cnc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)s1 INCHI=InChI=1S/C18H22N2O3S/c1-11(2)9-13-5-7-14(8-6-13)12(3)16(21)20-18-19-10-15(24-18)17(22)23-4/h5-8,10-12H,9H2,1-4H3,(H,19,20,21)/t12-/m1/s1 INCHIAUX=RPIXSVKNXOWDSF-GFCCVEGCSA-N PUBMED=AP_2017.mzML:scan:2991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288671 SCANS=8795 53.054161 9687.320312 55.89336 7712.240234 56.228561 8708.94043 57.07069 55068.390625 59.013592 10892.620117 68.01371 30213.470703 71.158653 9407.990234 73.481506 9217.349609 91.05481 69770.390625 92.552254 48231.53125 100.0093 37831.058594 105.070053 264326.6875 113.341797 10469.169922 117.069977 57047.230469 118.077744 30927.740234 119.077019 23502.849609 119.085617 623606.5625 119.092072 10981.370117 126.995483 12220.639648 133.101166 16043.929688 136.567108 9834.679688 158.82193 10737.549805 158.987106 17402.330078 158.995102 44648.21875 159.022049 6691585.0 161.132172 4239841.5 304.043365 12127.459961 347.141541 471503.625 365.030487 12140.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288673 PEPMASS=312.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-aminomethylphenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NCc2ccccc2O)cc1 INCHI=InChI=1S/C20H25NO2/c1-14(2)12-16-8-10-17(11-9-16)15(3)20(23)21-13-18-6-4-5-7-19(18)22/h4-11,14-15,22H,12-13H2,1-3H3,(H,21,23)/t15-/m1/s1 INCHIAUX=KJIYWVWWDFNJQG-OAHLLOKOSA-N PUBMED=AP_2017.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288673 SCANS=8796 51.537769 93784.453125 53.039509 56380.101562 57.070702 728789.375 57.972912 55366.820312 77.039307 154434.703125 79.050667 87534.59375 79.05484 1029405.25 80.137192 58644.449219 88.679413 56428.128906 91.05442 530908.375 92.553497 158842.578125 95.049683 466676.03125 105.045067 185355.703125 105.070183 3921851.5 105.075928 51377.839844 107.0494 24905140.0 107.064308 218230.828125 117.069489 304006.78125 118.078049 177201.625 119.076897 130853.226562 119.085663 4090160.25 119.092148 76926.179688 119.094452 94280.65625 124.075684 748531.5 131.085266 98498.898438 132.080612 204009.78125 133.064789 227537.09375 133.101395 124486.296875 134.096329 147691.578125 139.755417 66270.367188 149.309097 65181.050781 150.091232 3226629.25 161.078201 79348.171875 161.104034 387796.0 161.110504 341073.3125 161.132248 70515784.0 161.16008 497363.0625 162.090851 123645.328125 190.158737 17339690.0 190.194016 94933.882812 206.11322 259830.140625 206.153702 47485452.0 206.184723 234239.90625 206.194153 342791.4375 218.153946 668573.3125 267.173828 215057.890625 312.195038 6232783.0 312.363159 131341.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016288675 PEPMASS=296.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_p-toluidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 INCHI=InChI=1S/C20H25NO/c1-14(2)13-17-7-9-18(10-8-17)16(4)20(22)21-19-11-5-15(3)6-12-19/h5-12,14,16H,13H2,1-4H3,(H,21,22)/t16-/m1/s1 INCHIAUX=BDOGKBVGSCZCRA-MRXNPFEDSA-N PUBMED=AP_2017.mzML:scan:3020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288675 SCANS=8797 51.02396 60590.570312 55.05492 73597.828125 57.070721 2185398.75 59.423531 42781.441406 65.039391 66848.976562 69.471672 43895.488281 74.048759 169190.25 75.942589 46141.179688 77.039207 61027.871094 78.047112 62629.730469 79.054779 148145.59375 88.082893 56811.621094 91.054657 2659203.75 92.550598 168472.953125 93.057716 3297197.5 93.063919 89738.617188 93.070328 100961.179688 95.049873 58353.820312 103.054398 131414.125 104.061523 64919.488281 105.07019 11087221.0 106.065468 266719.125 107.073311 186386.4375 107.085617 269489.8125 108.081017 32869430.0 108.096039 217227.359375 109.065041 184481.203125 112.142632 57974.289062 115.054787 121312.046875 117.069992 1544781.625 118.077637 754336.6875 119.06218 91159.609375 119.068039 85509.507812 119.071999 303048.0 119.07473 182083.546875 119.085648 20016282.0 119.108177 90622.289062 131.049637 102859.34375 133.064804 364894.875 133.101089 477797.71875 134.060974 87649.523438 134.096359 5070745.5 134.107285 75681.867188 136.111877 213607.546875 137.11525 194658.375 138.453918 52827.050781 144.080444 79055.976562 147.067947 120594.59375 161.07341 155550.15625 161.103958 713764.3125 161.132263 107569152.0 161.160294 626759.6875 161.184021 162848.703125 161.193329 66186.273438 161.198273 55346.761719 162.090973 1056772.5 189.127472 63984.621094 207.104019 230122.8125 220.111511 189933.671875 221.119431 368883.5625 222.127243 1267740.5 222.148605 61426.261719 240.137833 4578221.5 278.189636 540286.6875 281.176422 64017.21875 296.13028 559970.1875 296.14447 268007.25 296.200317 80451080.0 296.255127 643602.125 296.269287 609521.8125 296.289185 186551.796875 296.3284 93745.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016288677 PEPMASS=338.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccccc2C(C)(C)C)cc1 INCHI=InChI=1S/C23H31NO/c1-16(2)15-18-11-13-19(14-12-18)17(3)22(25)24-21-10-8-7-9-20(21)23(4,5)6/h7-14,16-17H,15H2,1-6H3,(H,24,25)/t17-/m1/s1 INCHIAUX=ZHKXAMGJWRRIQC-QGZVFWFLSA-N PUBMED=AP_2017.mzML:scan:3086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288677 SCANS=8798 55.52182 101600.648438 57.070759 2188155.25 61.091549 114608.6875 70.544724 138711.34375 79.467537 119020.390625 91.054619 502934.1875 92.550758 1108612.625 94.065598 7595191.5 94.070686 188248.953125 94.071617 321029.6875 97.694969 135236.328125 105.063232 191140.234375 105.070107 2363740.25 115.266151 127699.851562 117.070374 187960.203125 118.077797 253333.8125 119.08564 4856331.0 120.080727 574890.25 124.58152 141743.953125 133.131989 125408.96875 144.849442 128643.65625 145.836533 122848.65625 146.61084 131715.15625 148.075623 344951.28125 150.127655 2974206.5 161.132263 42000072.0 161.159851 203793.3125 172.990768 125828.1875 176.143082 295343.28125 208.111755 248511.40625 226.122177 1261572.5 264.174286 174917.125 282.184753 46084544.0 282.249451 284016.75 338.247131 42898584.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288679 PEPMASS=290.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_pivalamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NC(=O)C(C)(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-12(2)11-14-7-9-15(10-8-14)13(3)16(20)19-17(21)18(4,5)6/h7-10,12-13H,11H2,1-6H3,(H,19,20,21)/t13-/m1/s1 INCHIAUX=VKEUEWZCOZHKEE-CYBMUJFWSA-N PUBMED=AP_2017.mzML:scan:2774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288679 SCANS=8799 51.537842 4511.22998 51.900459 4374.490234 53.03978 4533.600098 57.070709 147587.96875 58.438839 4699.149902 60.246059 4618.669922 65.039261 16310.660156 67.054993 346696.84375 67.057793 3526.98999 68.0495 8285.209961 72.551483 7932.439941 77.039558 6405.660156 83.70816 6462.72998 84.061256 7746.560059 84.070686 38082.820312 84.072968 32410.960938 84.081337 6457277.0 84.089546 37403.390625 84.091904 41961.96875 84.097572 7922.419922 84.100883 5917.0 85.064857 5046.810059 91.054649 158624.671875 91.060349 10095.599609 92.552254 24852.679688 102.084518 10084.389648 102.091667 439906.09375 102.098671 9581.769531 103.054337 11323.730469 104.061974 5770.339844 105.070168 788988.125 117.070007 78813.476562 118.077782 66674.796875 119.08564 1502769.75 131.08606 8537.459961 132.080444 7008.759766 133.064621 12719.889648 133.101166 27051.419922 144.690643 5889.22998 150.081467 3534.070068 150.091232 212891.34375 161.079697 9788.129883 161.104233 60088.171875 161.132263 10044353.0 161.154327 40768.851562 161.160583 58767.589844 202.096954 14286.040039 206.113724 11256.389648 206.153687 1873915.5 258.16095 6593.470215 272.200348 2789436.75 273.183929 21852.890625 290.210815 2559994.75 290.277161 17721.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016288681 PEPMASS=303.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-amino-1-methylpiperidine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NC2CCN(C)CC2)cc1 INCHI=InChI=1S/C19H30N2O/c1-14(2)13-16-5-7-17(8-6-16)15(3)19(22)20-18-9-11-21(4)12-10-18/h5-8,14-15,18H,9-13H2,1-4H3,(H,20,22)/t15-/m1/s1 INCHIAUX=XUDHIDJVLOVGOW-OAHLLOKOSA-N PUBMED=AP_2017.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288681 SCANS=8800 52.960861 21923.490234 55.05508 328895.34375 56.050331 446145.625 57.070728 217056.375 58.187149 18259.789062 59.741119 15473.129883 67.054939 69424.15625 68.865379 18802.970703 69.070488 81857.390625 70.065857 1131832.75 73.603394 17868.349609 75.809082 96204.21875 78.047401 27798.820312 80.215752 18433.199219 83.073647 58687.03125 91.054657 295238.71875 92.552231 95463.953125 96.081207 695921.4375 98.083504 106506.898438 98.096809 18248964.0 98.11013 130107.960938 98.125 28939.279297 105.07016 1386827.125 113.107391 68419.546875 115.123123 2216358.25 116.106781 34098.21875 117.069839 173329.5 118.07782 122503.53125 119.08564 3103366.5 133.101059 69487.59375 161.104202 154874.1875 161.110489 143302.4375 161.132217 25122840.0 161.160446 140219.40625 206.153534 80649.382812 246.184937 74382.492188 272.200317 6022587.5 285.23172 119268.726562 286.216522 162381.796875 303.107666 54858.28125 303.149109 127663.296875 303.169739 324448.0 303.185242 168355.421875 303.242432 51300232.0 303.299225 359857.875 303.314056 377472.5 303.335205 119547.640625 303.356598 78647.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016288684 PEPMASS=375.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-Bromo-1,2-benzenediamine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc(Br)cc2N)cc1 INCHI=InChI=1S/C19H23BrN2O/c1-12(2)10-14-4-6-15(7-5-14)13(3)19(23)22-18-9-8-16(20)11-17(18)21/h4-9,11-13H,10,21H2,1-3H3,(H,22,23)/t13-/m1/s1 INCHIAUX=LNWIGVNSSBVZKN-CYBMUJFWSA-N PUBMED=AP_2017.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288684 SCANS=8801 57.070721 47351.800781 61.925461 5300.339844 62.496349 5828.120117 89.787216 7017.689941 91.05468 67354.140625 92.549713 12639.509766 94.065514 7469.240234 103.054626 8493.230469 105.063362 11874.040039 105.070183 238627.765625 108.068443 21078.029297 112.075737 20257.230469 116.019814 6424.589844 117.070053 47685.308594 118.077942 40072.011719 119.085648 579940.5 119.092796 6521.740234 119.09478 8782.320312 123.091454 10101.849609 125.107262 17812.189453 126.091217 7831.660156 133.101196 12225.519531 138.037216 8955.610352 139.042786 6243.399902 151.859436 6223.120117 156.047256 26470.830078 159.116638 67079.929688 160.120209 13464.889648 161.132217 4837047.5 161.160278 35033.960938 162.136032 9043.580078 169.13327 7912.069824 171.96344 6854.620117 184.69809 6594.720215 186.986282 378509.65625 191.141647 13471.30957 222.985641 11446.410156 290.237213 8167.819824 334.189636 11642.509766 357.09491 34081.058594 375.106415 52368.730469 375.37265 248914.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016288685 PEPMASS=417.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_3-bromo-4-aminothieno[3,2-C]pyridine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)Nc2nccc3scc(Br)c23)cc1 INCHI=InChI=1S/C20H21BrN2OS/c1-12(2)10-14-4-6-15(7-5-14)13(3)20(24)23-19-18-16(21)11-25-17(18)8-9-22-19/h4-9,11-13H,10H2,1-3H3,(H,22,23,24)/t13-/m1/s1 INCHIAUX=KYDPTJXCEHYTCO-CYBMUJFWSA-N PUBMED=AP_2017.mzML:scan:2950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288685 SCANS=8802 57.070591 10219.330078 63.932529 3714.780029 69.300873 3998.25 75.539543 6085.240234 83.999413 4168.75 84.080994 5033.430176 91.054497 17342.769531 105.07019 58515.769531 105.076424 8291.929688 108.726707 4509.75 115.086777 5349.259766 117.06974 11469.019531 118.077469 7741.160156 119.08567 131463.015625 150.024536 46951.878906 150.766693 4440.890137 159.116196 6842.040039 161.132187 670780.9375 204.122681 4690.240234 204.173843 5985.919922 211.062973 10813.709961 228.942581 1789072.125 228.989624 12696.099609 229.926758 57473.109375 236.590622 6076.790039 262.12738 4806.049805 284.830078 4639.160156 395.114685 5641.569824 399.052063 8633.269531 410.413208 5417.040039 417.062225 902928.375 417.342407 7493.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016288688 PEPMASS=274.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_piperidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)N2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)19-11-5-4-6-12-19/h7-10,14-15H,4-6,11-13H2,1-3H3/t15-/m1/s1 INCHIAUX=MRFLGSLMCCEKKL-OAHLLOKOSA-N PUBMED=AP_2017.mzML:scan:2984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288688 SCANS=8803 50.234138 121084.226562 53.577419 134107.421875 56.721668 128336.671875 57.070709 1015912.6875 68.045807 152970.03125 68.55265 144696.265625 69.070602 1379967.125 76.574097 161850.0625 86.096893 2872694.25 91.054527 859684.8125 92.550537 583665.3125 94.3992 135347.75 105.070137 7616657.5 105.076012 128779.84375 117.069992 355403.9375 119.085648 6595047.5 132.080566 240365.484375 133.064606 333557.4375 150.091171 4967886.0 161.132202 96737880.0 161.159561 650255.25 167.665817 144874.53125 190.142059 324126.65625 190.158722 4698896.0 190.175812 258065.34375 206.153671 15563182.0 218.153839 210267.609375 261.854187 207258.53125 274.215912 62425332.0 274.277588 524581.625 END IONS BEGIN IONS TITLE=CCMSLIB00016288690 PEPMASS=274.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_piperidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)N2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)19-11-5-4-6-12-19/h7-10,14-15H,4-6,11-13H2,1-3H3/t15-/m1/s1 INCHIAUX=MRFLGSLMCCEKKL-OAHLLOKOSA-N PUBMED=AP_2017.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288690 SCANS=8804 51.212551 6518.870117 53.94421 7400.609863 54.804291 6533.5 57.07077 84868.976562 57.932201 7791.080078 64.948479 6724.240234 65.323402 8748.459961 68.552933 19335.279297 69.070587 76393.203125 71.805069 7401.160156 80.431458 7353.279785 84.081329 96294.070312 86.060722 8850.19043 86.096947 1407814.625 91.054619 74447.203125 92.547653 31193.310547 92.554268 28005.080078 97.344162 9149.339844 97.728889 9130.099609 105.070137 391514.3125 111.577148 7681.669922 112.075813 98394.21875 112.112282 129160.65625 114.091637 19288.289062 117.070267 29165.919922 118.077728 22241.539062 119.085632 590668.75 121.345322 8087.410156 122.284538 7961.790039 130.486191 8113.640137 131.049072 22538.619141 133.064484 15604.910156 133.10112 16732.189453 140.106339 12682.099609 150.091034 88138.59375 159.11734 12593.889648 161.10437 30802.380859 161.110657 32690.720703 161.121658 71072.953125 161.132233 5240566.0 172.899765 8225.280273 175.532532 8029.540039 185.492615 8843.679688 190.158737 79995.65625 204.173767 14176.540039 206.15358 216067.0625 216.137833 28213.25 218.153534 132597.109375 231.162003 22620.320312 274.101135 13187.610352 274.154236 69319.671875 274.166779 53959.960938 274.215942 9778438.0 274.265808 57335.28125 274.277588 75965.273438 274.295685 19540.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016288692 PEPMASS=274.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_piperidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)N2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)19-11-5-4-6-12-19/h7-10,14-15H,4-6,11-13H2,1-3H3/t15-/m1/s1 INCHIAUX=MRFLGSLMCCEKKL-OAHLLOKOSA-N PUBMED=AP_2017.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288692 SCANS=8805 57.070629 5902.5 58.063919 1075.130005 58.066002 14332.490234 67.01178 1160.77002 69.070686 9613.490234 72.081253 1604.73999 78.61721 1312.819946 78.845581 1431.569946 84.081177 2736.040039 85.040024 1446.619995 86.096931 57922.621094 86.413818 1530.660034 87.092216 26995.689453 91.054741 6613.060059 92.551758 3357.790039 105.070198 27114.849609 111.091873 1787.689941 113.071114 24055.910156 116.081123 1890.130005 117.070419 3675.139893 118.077797 3427.370117 119.085617 47946.800781 119.093681 3308.560059 129.093536 3459.060059 129.102173 102239.773438 130.106171 2283.909912 143.106079 2717.820068 143.117966 5480.279785 144.1129 22706.0 150.091171 2735.77002 154.955627 1470.839966 161.132217 673336.0625 161.159668 3786.47998 162.135666 3265.419922 172.144165 222629.0625 173.147339 5721.560059 175.047623 1958.359985 176.142868 6577.560059 190.158752 56830.011719 200.139267 3990.570068 204.125397 1664.219971 206.153534 6277.080078 213.207458 2438.040039 216.174774 5798.890137 231.217941 10946.150391 233.089493 2746.629883 274.215881 207848.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016288694 PEPMASS=291.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_piperidine (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)N2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)19-11-5-4-6-12-19/h7-10,14-15H,4-6,11-13H2,1-3H3/t15-/m1/s1 INCHIAUX=MRFLGSLMCCEKKL-OAHLLOKOSA-N PUBMED=AP_2017.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288694 SCANS=8806 57.07074 40358.410156 58.065922 4751.390137 68.553009 5948.879883 69.066757 2790.570068 69.070618 93804.070312 77.039253 3514.889893 84.081093 5221.839844 86.09697 758039.3125 91.054604 39652.578125 92.552277 21165.660156 103.123306 13911.679688 105.064423 2821.540039 105.070137 203207.1875 117.069801 22092.880859 118.07811 12779.900391 119.085648 379258.625 129.10231 6958.180176 131.085571 6037.439941 133.065201 3571.0 133.101318 8457.75 134.096481 3749.919922 144.112625 4035.429932 150.091064 16772.880859 161.071899 5994.609863 161.096161 15131.900391 161.10437 29575.130859 161.110611 33710.71875 161.132248 5125829.5 161.16066 31056.269531 161.184647 7553.209961 164.920593 4305.140137 172.144012 11399.879883 190.111435 3430.149902 190.145157 5725.27002 190.158752 452599.71875 206.153778 65414.621094 218.154404 16737.630859 220.154984 5042.220215 246.184753 671314.75 274.153931 18471.640625 274.167297 12258.400391 274.215973 2592428.25 274.265625 14373.679688 274.277954 19304.050781 291.242584 1260976.5 END IONS BEGIN IONS TITLE=CCMSLIB00016288696 PEPMASS=274.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_cyclopentylamine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NC2CCCC2)cc1 INCHI=InChI=1S/C18H27NO/c1-13(2)12-15-8-10-16(11-9-15)14(3)18(20)19-17-6-4-5-7-17/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,19,20)/t14-/m1/s1 INCHIAUX=LUTAPXIXQNTBQR-CQSZACIVSA-N PUBMED=AP_2017.mzML:scan:2984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288696 SCANS=8807 50.234138 121084.226562 53.577419 134107.421875 56.721668 128336.671875 57.070709 1015912.6875 68.045807 152970.03125 68.55265 144696.265625 69.070602 1379967.125 76.574097 161850.0625 86.096893 2872694.25 91.054527 859684.8125 92.550537 583665.3125 94.3992 135347.75 105.070137 7616657.5 105.076012 128779.84375 117.069992 355403.9375 119.085648 6595047.5 132.080566 240365.484375 133.064606 333557.4375 150.091171 4967886.0 161.132202 96737880.0 161.159561 650255.25 167.665817 144874.53125 190.142059 324126.65625 190.158722 4698896.0 190.175812 258065.34375 206.153671 15563182.0 218.153839 210267.609375 261.854187 207258.53125 274.215912 62425332.0 274.277588 524581.625 END IONS BEGIN IONS TITLE=CCMSLIB00016288699 PEPMASS=274.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_cyclopentylamine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NC2CCCC2)cc1 INCHI=InChI=1S/C18H27NO/c1-13(2)12-15-8-10-16(11-9-15)14(3)18(20)19-17-6-4-5-7-17/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,19,20)/t14-/m1/s1 INCHIAUX=LUTAPXIXQNTBQR-CQSZACIVSA-N PUBMED=AP_2017.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288699 SCANS=8808 51.212551 6518.870117 53.94421 7400.609863 54.804291 6533.5 57.07077 84868.976562 57.932201 7791.080078 64.948479 6724.240234 65.323402 8748.459961 68.552933 19335.279297 69.070587 76393.203125 71.805069 7401.160156 80.431458 7353.279785 84.081329 96294.070312 86.060722 8850.19043 86.096947 1407814.625 91.054619 74447.203125 92.547653 31193.310547 92.554268 28005.080078 97.344162 9149.339844 97.728889 9130.099609 105.070137 391514.3125 111.577148 7681.669922 112.075813 98394.21875 112.112282 129160.65625 114.091637 19288.289062 117.070267 29165.919922 118.077728 22241.539062 119.085632 590668.75 121.345322 8087.410156 122.284538 7961.790039 130.486191 8113.640137 131.049072 22538.619141 133.064484 15604.910156 133.10112 16732.189453 140.106339 12682.099609 150.091034 88138.59375 159.11734 12593.889648 161.10437 30802.380859 161.110657 32690.720703 161.121658 71072.953125 161.132233 5240566.0 172.899765 8225.280273 175.532532 8029.540039 185.492615 8843.679688 190.158737 79995.65625 204.173767 14176.540039 206.15358 216067.0625 216.137833 28213.25 218.153534 132597.109375 231.162003 22620.320312 274.101135 13187.610352 274.154236 69319.671875 274.166779 53959.960938 274.215942 9778438.0 274.265808 57335.28125 274.277588 75965.273438 274.295685 19540.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016288701 PEPMASS=274.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_cyclopentylamine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NC2CCCC2)cc1 INCHI=InChI=1S/C18H27NO/c1-13(2)12-15-8-10-16(11-9-15)14(3)18(20)19-17-6-4-5-7-17/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,19,20)/t14-/m1/s1 INCHIAUX=LUTAPXIXQNTBQR-CQSZACIVSA-N PUBMED=AP_2017.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288701 SCANS=8809 57.070629 5902.5 58.063919 1075.130005 58.066002 14332.490234 67.01178 1160.77002 69.070686 9613.490234 72.081253 1604.73999 78.61721 1312.819946 78.845581 1431.569946 84.081177 2736.040039 85.040024 1446.619995 86.096931 57922.621094 86.413818 1530.660034 87.092216 26995.689453 91.054741 6613.060059 92.551758 3357.790039 105.070198 27114.849609 111.091873 1787.689941 113.071114 24055.910156 116.081123 1890.130005 117.070419 3675.139893 118.077797 3427.370117 119.085617 47946.800781 119.093681 3308.560059 129.093536 3459.060059 129.102173 102239.773438 130.106171 2283.909912 143.106079 2717.820068 143.117966 5480.279785 144.1129 22706.0 150.091171 2735.77002 154.955627 1470.839966 161.132217 673336.0625 161.159668 3786.47998 162.135666 3265.419922 172.144165 222629.0625 173.147339 5721.560059 175.047623 1958.359985 176.142868 6577.560059 190.158752 56830.011719 200.139267 3990.570068 204.125397 1664.219971 206.153534 6277.080078 213.207458 2438.040039 216.174774 5798.890137 231.217941 10946.150391 233.089493 2746.629883 274.215881 207848.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016288703 PEPMASS=291.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_cyclopentylamine (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NC2CCCC2)cc1 INCHI=InChI=1S/C18H27NO/c1-13(2)12-15-8-10-16(11-9-15)14(3)18(20)19-17-6-4-5-7-17/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,19,20)/t14-/m1/s1 INCHIAUX=LUTAPXIXQNTBQR-CQSZACIVSA-N PUBMED=AP_2017.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288703 SCANS=8810 57.07074 40358.410156 58.065922 4751.390137 68.553009 5948.879883 69.066757 2790.570068 69.070618 93804.070312 77.039253 3514.889893 84.081093 5221.839844 86.09697 758039.3125 91.054604 39652.578125 92.552277 21165.660156 103.123306 13911.679688 105.064423 2821.540039 105.070137 203207.1875 117.069801 22092.880859 118.07811 12779.900391 119.085648 379258.625 129.10231 6958.180176 131.085571 6037.439941 133.065201 3571.0 133.101318 8457.75 134.096481 3749.919922 144.112625 4035.429932 150.091064 16772.880859 161.071899 5994.609863 161.096161 15131.900391 161.10437 29575.130859 161.110611 33710.71875 161.132248 5125829.5 161.16066 31056.269531 161.184647 7553.209961 164.920593 4305.140137 172.144012 11399.879883 190.111435 3430.149902 190.145157 5725.27002 190.158752 452599.71875 206.153778 65414.621094 218.154404 16737.630859 220.154984 5042.220215 246.184753 671314.75 274.153931 18471.640625 274.167297 12258.400391 274.215973 2592428.25 274.265625 14373.679688 274.277954 19304.050781 291.242584 1260976.5 END IONS BEGIN IONS TITLE=CCMSLIB00016288705 PEPMASS=246.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_Cyclopropylamine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NC2CC2)cc1 INCHI=InChI=1S/C16H23NO/c1-11(2)10-13-4-6-14(7-5-13)12(3)16(18)17-15-8-9-15/h4-7,11-12,15H,8-10H2,1-3H3,(H,17,18)/t12-/m1/s1 INCHIAUX=PFOKWLCDFPTYGY-GFCCVEGCSA-N PUBMED=AP_2017.mzML:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288705 SCANS=8811 55.867619 1094.439941 57.01162 1000.299988 57.070709 2090.48999 58.066002 6034.330078 60.045181 1830.969971 67.378937 1188.25 67.723808 1215.949951 69.791351 1381.449951 72.045097 4470.629883 72.081642 1730.5 84.08149 3377.320068 86.060707 2388.01001 86.097023 5662.470215 91.05484 3288.360107 92.548508 1828.349976 92.553383 2902.199951 100.076073 3709.889893 101.060043 2001.869995 102.091637 13070.589844 105.070343 12960.280273 111.091881 5131.189941 116.034637 1681.98999 118.078522 2196.310059 118.08638 13827.269531 119.085663 20225.169922 123.092133 1988.969971 129.065887 2878.919922 129.102432 3257.300049 130.064346 1642.459961 130.086411 2755.870117 140.11792 1512.890015 147.11705 1527.199951 148.075821 5747.149902 157.133606 2344.469971 161.132263 419080.21875 161.159882 2076.27002 168.150787 1780.140015 175.108109 1506.109985 175.143997 28073.730469 190.158691 17698.240234 199.63382 2114.080078 203.138977 2179.429932 204.125122 2604.610107 246.075989 2094.370117 246.106277 1493.0 246.11554 1710.23999 246.130188 5572.810059 246.160599 38170.859375 246.184525 515528.875 246.236313 3651.110107 257.112305 1727.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016288708 PEPMASS=246.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_Cyclopropylamine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc([C@@H](C)C(=O)NC2CC2)cc1 INCHI=InChI=1S/C16H23NO/c1-11(2)10-13-4-6-14(7-5-13)12(3)16(18)17-15-8-9-15/h4-7,11-12,15H,8-10H2,1-3H3,(H,17,18)/t12-/m1/s1 INCHIAUX=PFOKWLCDFPTYGY-GFCCVEGCSA-N PUBMED=AP_2017.mzML:scan:2858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288708 SCANS=8812 52.80434 23098.630859 52.875 24382.009766 55.054909 24507.279297 57.07074 888677.6875 58.05994 43370.101562 58.065971 9253435.0 58.06815 161074.9375 61.391842 24455.089844 65.099586 24178.570312 73.890862 29620.529297 76.29705 24217.310547 77.039261 54980.679688 79.055023 36016.878906 79.60331 27053.720703 82.60881 31700.75 91.054657 1133616.125 92.547562 88652.992188 92.554192 121210.34375 103.054619 68755.757812 105.070152 4453744.5 115.055008 40123.539062 117.069908 710611.125 118.077812 535700.0 119.068176 45348.390625 119.085632 10374510.0 121.713516 29688.390625 131.085602 38901.96875 133.10112 159279.203125 160.147171 30220.5 161.078949 73062.296875 161.103851 365791.9375 161.132233 57679344.0 161.159943 394178.78125 161.168365 167432.21875 161.176575 106073.703125 161.192642 53417.398438 162.124405 33906.328125 190.158997 61500.140625 246.184662 1230569.625 END IONS BEGIN IONS TITLE=CCMSLIB00016288710 PEPMASS=324.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-propylaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCc1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1 INCHI=InChI=1S/C22H29NO/c1-5-6-18-9-13-21(14-10-18)23-22(24)17(4)20-11-7-19(8-12-20)15-16(2)3/h7-14,16-17H,5-6,15H2,1-4H3,(H,23,24)/t17-/m1/s1 INCHIAUX=VMQKMSOJNBSXND-QGZVFWFLSA-N PUBMED=AP_2017.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288710 SCANS=8813 52.805222 44954.640625 57.070541 254879.78125 91.054573 409278.8125 92.547493 152480.90625 92.553673 219935.015625 93.057617 86489.351562 94.06559 3112881.0 94.070557 59597.730469 94.071671 104979.203125 105.07016 2200505.25 105.077202 111720.546875 117.069923 209761.984375 118.077843 140345.421875 119.077026 111901.5 119.085701 3564055.25 119.092216 52702.519531 120.080818 182617.46875 133.064728 78556.882812 133.101273 133788.921875 134.096985 67943.273438 136.111969 6228815.5 148.075851 481661.0625 161.132278 25228700.0 161.159546 160594.84375 162.127548 632964.8125 174.064209 70040.476562 190.121643 85099.367188 220.112946 82337.976562 250.15889 234257.28125 268.168976 1003082.4375 282.184235 144586.265625 306.22052 148033.40625 324.231628 26600574.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288712 PEPMASS=168.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-(4-chlorophenyl)cyclopropanamine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1(CC1)c2ccc(Cl)cc2 INCHI=InChI=1S/C9H10ClN/c10-8-3-1-7(2-4-8)9(11)5-6-9/h1-4H,5-6,11H2 INCHIAUX=MUJWLBCYTZYEQA-UHFFFAOYSA-N PUBMED=AP_2017.mzML:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288712 SCANS=8814 50.4874 1082.160034 56.050331 7418.799805 56.938278 946.880005 59.817379 1135.550049 84.960289 8206.110352 85.963387 1736.52002 89.060188 1194.910034 92.54882 5571.160156 92.555313 2592.179932 102.97081 2633.830078 111.091553 1228.410034 115.054337 9610.209961 116.062279 14076.889648 120.980797 4526.129883 124.419487 1075.5 124.527542 1190.040039 127.086067 1253.98999 132.080734 2963.709961 133.08876 6442.649902 140.118057 3905.22998 143.05986 2622.0 151.030823 9950.700195 153.033508 5085.390137 160.88269 1148.449951 168.05719 220013.34375 168.074097 1506.0 168.07901 1692.160034 168.101639 2313.0 168.113525 2443.360107 168.149246 121201.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016288714 PEPMASS=228.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-bromo-4-aminothieno[3,2-C]pyridine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1nccc2scc(Br)c12 INCHI=InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) INCHIAUX=NRVPVUKWJYSNTO-UHFFFAOYSA-N PUBMED=AP_2017.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288714 SCANS=8815 54.09354 38355.601562 56.624889 37255.730469 57.234631 238186.140625 57.237358 80046.726562 87.85791 42382.96875 92.551369 162879.90625 103.235649 47459.121094 105.045311 50492.960938 110.613136 37632.421875 122.006149 49361.011719 123.013702 706301.0 126.024719 211882.15625 132.997742 598112.625 150.024429 8646880.0 155.223068 56859.25 165.011047 101739.382812 175.426483 44363.398438 211.915909 3135493.5 228.868332 110778.898438 228.881714 205353.09375 228.895035 692429.4375 228.904663 404780.4375 228.942551 95752304.0 228.980087 681510.25 228.989624 719159.8125 229.003433 254739.03125 229.015869 108401.679688 229.031403 125697.34375 229.926529 7301159.5 END IONS BEGIN IONS TITLE=CCMSLIB00016288716 PEPMASS=163.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-amino-2-(trifluoromethyl)pyridine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(nc1)C(F)(F)F INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2 INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N PUBMED=AP_2017.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288716 SCANS=8816 52.019428 2283.570068 57.799271 2386.52002 66.035149 16513.519531 68.648216 2602.909912 75.005173 4965.52002 83.061096 3117.840088 92.139221 3090.620117 92.549583 6156.790039 93.044861 28977.419922 94.053284 3853.810059 103.029907 3007.639893 111.055527 132275.140625 111.092056 4601.100098 116.030617 23129.529297 123.035278 40090.890625 123.09166 11781.419922 142.213486 4729.700195 142.991043 10295.339844 143.011292 23036.660156 143.01799 62081.921875 143.022797 53427.648438 143.041443 9920522.0 143.059479 56556.378906 143.064697 69091.710938 143.071503 25644.449219 143.085098 17753.570312 143.876923 3493.439941 162.040085 7167.5 162.986313 10738.900391 163.00296 9515.969727 163.010849 23227.460938 163.018936 62062.621094 163.024902 41753.359375 163.047546 9135389.0 163.070206 62671.179688 163.075714 73018.296875 163.084351 23795.560547 163.091599 10257.410156 163.100693 15249.150391 164.064514 5403.819824 184.068069 8670.860352 END IONS BEGIN IONS TITLE=CCMSLIB00016288719 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=AP_2017.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288719 SCANS=8817 58.77359 1008.440002 91.054703 34314.191406 92.552383 4017.909912 93.057823 4459.169922 94.065643 3434.709961 104.070648 1208.650024 105.033882 6456.589844 105.070267 4227.560059 106.058098 1993.579956 106.065392 50421.269531 117.069977 2094.939941 119.07299 2058.409912 122.082863 1700.75 123.381027 1054.27002 132.065506 5193.810059 134.096313 219494.390625 135.099091 1261.98999 150.066391 1472.630005 150.078995 2483.340088 150.091568 7889.709961 150.10321 2350.26001 150.127548 548915.9375 150.152374 3360.47998 150.1595 1537.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016288721 PEPMASS=150.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@H]1[C@@H](O)Cc2ccccc12 INCHI=InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1 INCHIAUX=LOPKSXMQWBYUOI-DTWKUNHWSA-N PUBMED=AP_2017.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288721 SCANS=8818 66.87719 956.23999 72.045181 948.890015 91.055054 1757.329956 92.548439 1386.72998 92.553467 1473.390015 93.052483 1982.849976 93.057823 22876.039062 104.070892 1691.459961 105.03376 7214.25 107.060753 1228.280029 107.107697 1660.530029 108.081017 197910.734375 109.064827 2707.22998 114.115417 4082.469971 120.035461 1938.97998 120.044487 131707.3125 121.07634 3067.040039 122.083679 2806.610107 129.091629 2673.52002 132.065598 8825.719727 132.080582 1919.619995 135.067764 96316.617188 136.099411 3572.23999 141.101349 1207.349976 146.380569 1118.359985 150.06575 4599.359863 150.091171 377229.40625 150.127777 3551.090088 156.704681 1259.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016288723 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methoxy-4-nitroaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(ccc1N)[N+]([O-])=O INCHI=InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3 INCHIAUX=GVBHRNIWBGTNQA-UHFFFAOYSA-N PUBMED=AP_2017.mzML:scan:1134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288723 SCANS=8819 51.58054 1151.140015 51.78331 1190.359985 67.054932 2169.449951 67.151512 1041.329956 70.065811 1186.650024 71.049744 1496.400024 80.050163 1596.550049 83.037071 1958.5 85.621391 1426.449951 91.042053 16268.969727 92.049881 3729.419922 92.549057 4274.609863 93.057648 2953.370117 94.029243 1644.75 94.065491 5655.879883 95.013168 1566.449951 95.049568 4427.350098 96.044724 2180.23999 98.06002 1144.72998 99.044487 1669.550049 100.024818 1557.430054 105.003601 1679.76001 105.045021 1728.51001 105.743607 1155.670044 107.036797 6232.560059 108.04464 8000.100098 110.023666 1485.01001 111.031754 28591.060547 111.043617 1390.910034 118.03508 3313.699951 122.023987 1969.609985 122.060158 37732.539062 123.013786 1486.670044 123.058563 1581.540039 123.06794 57542.53125 123.077042 2086.719971 124.039436 16603.210938 125.047127 3677.22998 126.054329 1456.01001 128.019241 10960.839844 136.045349 1775.01001 138.053726 1420.0 138.11264 1426.050049 139.026306 1894.199951 139.062332 1383.030029 140.070465 16091.910156 146.029633 8544.610352 152.032211 4461.319824 152.038406 2976.659912 152.057861 631750.9375 152.083282 5178.129883 153.02916 2426.610107 154.037018 80866.757812 155.05748 174931.734375 164.041061 2128.320068 168.599792 3000.860107 169.060577 436852.6875 169.098511 2255.580078 169.133255 2441.280029 169.153076 12671.879883 178.094406 1248.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016288725 PEPMASS=268.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC\C=C/CCCCCCCCN INCHI=InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9- INCHIAUX=QGLWBTPVKHMVHM-KTKRTIGZSA-N PUBMED=AP_2017.mzML:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288725 SCANS=8820 53.541611 1161.23999 53.575569 1146.310059 54.673889 1207.949951 55.05267 1549.790039 55.055111 19470.259766 57.070709 8227.139648 66.753357 1284.699951 67.055107 1225.209961 69.067261 1910.189941 69.070663 28479.679688 71.086197 6194.189941 73.289978 1149.52002 81.563004 1677.469971 83.081467 2196.699951 83.086143 32238.439453 85.10157 3775.909912 90.962357 1277.73999 90.976982 4146.939941 92.552147 2478.969971 97.101639 23367.490234 98.839851 1200.5 109.667419 1358.969971 111.11689 7819.77002 161.13237 1327.209961 184.111847 6456.830078 189.707367 1294.02002 212.106384 4974.810059 268.096252 10387.089844 268.299438 255357.5625 286.107086 11403.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016288727 PEPMASS=159.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Methyl 2-aminothiazole-5-carboxylate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C1=CN=C(N)S1)OC INCHI=InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7) INCHIAUX=UJNNCGWBDJHCEM-UHFFFAOYSA-N PUBMED=AP_2017.mzML:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288727 SCANS=8821 56.050251 57150.449219 57.045448 19657.259766 57.98801 11957.639648 58.9958 17033.820312 59.01133 9918.839844 59.014 27463.019531 59.988129 11583.30957 59.99099 140226.03125 60.081402 23614.810547 61.011429 11550.160156 68.013802 921108.0 68.017311 15206.769531 71.060966 36856.480469 71.990494 10579.959961 72.044937 26959.580078 72.999046 28614.859375 73.011307 168771.65625 74.006569 127038.101562 84.974281 13343.599609 88.021927 58723.640625 88.039757 32500.5 89.006104 12317.379883 90.055077 23761.720703 92.276756 8776.75 92.551529 30636.439453 93.136581 8600.269531 97.177094 7549.950195 98.006157 14572.25 99.001442 58429.289062 99.055473 9328.80957 100.009239 667261.625 100.039543 187559.78125 101.01709 25023.640625 115.032944 76870.742188 115.050613 15478.599609 117.000572 53573.199219 117.102371 10656.540039 118.050194 11492.179688 126.996017 316375.125 132.010712 21935.630859 143.997467 11895.240234 145.006332 320696.59375 148.48381 11724.240234 158.810059 12264.69043 158.971863 17135.039062 158.979385 22371.480469 158.986511 63930.261719 158.994797 176093.40625 159.000275 161126.171875 159.022034 24592778.0 159.043121 105797.289062 159.049652 176055.125 159.064972 33775.121094 159.074158 25063.039062 159.112381 28064.429688 159.149506 16726.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016288730 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=AP_2017.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288730 SCANS=8822 58.77359 1008.440002 91.054703 34314.191406 92.552383 4017.909912 93.057823 4459.169922 94.065643 3434.709961 104.070648 1208.650024 105.033882 6456.589844 105.070267 4227.560059 106.058098 1993.579956 106.065392 50421.269531 117.069977 2094.939941 119.07299 2058.409912 122.082863 1700.75 123.381027 1054.27002 132.065506 5193.810059 134.096313 219494.390625 135.099091 1261.98999 150.066391 1472.630005 150.078995 2483.340088 150.091568 7889.709961 150.10321 2350.26001 150.127548 548915.9375 150.152374 3360.47998 150.1595 1537.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016288732 PEPMASS=354.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C22H27NO3/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(24)23-20(22(25)26)14-17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t16?,20-/m0/s1 INCHIAUX=DLGZLSXGUQFDHQ-FZCLLLDFSA-N PUBMED=Ibuprofen_AA.mzML:scan:2994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288732 SCANS=8823 52.064919 517061.78125 57.070629 6864812.5 67.975349 461665.0625 77.03923 859229.3125 91.054558 9251090.0 92.550659 4804620.0 93.070137 1108385.875 103.054367 5758057.0 105.070061 30940418.0 105.900963 471516.0 107.049438 1201018.75 115.054787 565887.8125 117.069893 4726677.5 118.077477 3738592.0 119.085533 76309720.0 120.080757 198293200.0 131.048767 2761618.75 133.101135 1633498.875 149.059784 2961298.5 161.104248 3233737.5 161.132111 498180096.0 161.153778 2517191.0 161.16011 2879691.75 166.085876 105161552.0 200.141418 697629.5 207.347595 514605.1875 229.588638 530641.875 308.199493 4098145.5 354.20636 1043448.75 END IONS BEGIN IONS TITLE=CCMSLIB00016288734 PEPMASS=354.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C22H27NO3/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(24)23-20(22(25)26)14-17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t16?,20-/m0/s1 INCHIAUX=DLGZLSXGUQFDHQ-FZCLLLDFSA-N PUBMED=Ibuprofen_AA.mzML:scan:3694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288734 SCANS=8824 51.665359 1308.199951 53.692799 1173.359985 57.070518 1762.209961 57.96244 1304.76001 63.39172 1117.579956 78.208641 1178.040039 85.433868 1366.76001 90.469711 1302.670044 92.547577 2873.919922 92.55349 3120.560059 105.069763 5648.790039 107.654587 1386.01001 119.085541 10723.629883 120.080772 31606.550781 127.545563 1581.209961 159.790085 1522.75 161.132095 79769.976562 166.085724 18161.269531 228.000351 1542.089966 271.387604 1663.630005 294.514465 1773.109985 344.327362 1709.650024 366.781982 1627.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016288736 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C22H27NO3/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(24)23-20(22(25)26)14-17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t16?,20-/m0/s1 INCHIAUX=DLGZLSXGUQFDHQ-FZCLLLDFSA-N PUBMED=Ibuprofen_AA.mzML:scan:2986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288736 SCANS=8825 55.231731 19417.480469 58.75304 23181.970703 92.55027 228328.203125 94.045303 63305.0 111.185509 24489.019531 142.062408 387043.90625 161.131424 32893.640625 188.067841 937182.5625 200.659164 24386.130859 229.119339 1706871.375 229.142685 57301.441406 272.806122 26601.140625 330.181183 93006.023438 358.177429 59151.179688 376.187225 12281911.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288738 PEPMASS=336.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 INCHI=InChI=1S/C18H25NO5/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)19-15(18(23)24)8-9-16(20)21/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/p-2/t12?,15-/m0/s1 INCHIAUX=APQHEQBOKOQREZ-CVRLYYSRSA-L PUBMED=Ibuprofen_AA.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288738 SCANS=8826 50.81773 60657.601562 55.05508 74581.25 56.05035 104992.4375 56.18642 65054.539062 57.07066 955870.375 58.902081 60213.460938 79.055054 71232.023438 84.039688 155610.796875 84.044853 5114371.0 84.050003 146144.546875 85.028877 107491.203125 88.182213 93393.296875 91.05455 1421391.375 92.550323 391192.46875 102.048149 105744.25 102.055183 3798716.5 102.062233 87278.328125 103.353996 72724.40625 105.062866 162706.25 105.070084 4511638.5 117.069923 645018.625 118.077667 480772.15625 119.08551 9949204.0 130.049683 10063277.0 133.101593 204047.171875 136.337082 80111.039062 148.060059 12690049.0 161.096649 205922.578125 161.104385 526457.125 161.132095 81872648.0 162.135406 97347.453125 190.220306 92917.523438 290.1745 165456.671875 314.990631 75212.40625 336.178314 406749.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288740 PEPMASS=358.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 INCHI=InChI=1S/C18H25NO5/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)19-15(18(23)24)8-9-16(20)21/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/p-2/t12?,15-/m0/s1 INCHIAUX=APQHEQBOKOQREZ-CVRLYYSRSA-L PUBMED=Ibuprofen_AA.mzML:scan:2012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288740 SCANS=8827 56.5532 8720.950195 80.547623 10216.629883 85.335037 9779.009766 89.538757 12597.639648 92.551071 35791.171875 92.85817 11057.900391 97.044228 10700.80957 112.220413 11703.740234 124.036797 59454.160156 152.031403 159489.15625 170.042038 282034.8125 220.522537 11100.910156 229.119446 192942.765625 261.864166 11085.230469 312.157135 35988.339844 340.150116 63393.390625 358.161285 3597747.75 END IONS BEGIN IONS TITLE=CCMSLIB00016288742 PEPMASS=294.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-serine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CO)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO4/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)17-14(9-18)16(20)21/h4-7,10-11,14,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t11?,14-/m0/s1 INCHIAUX=RBTRXHZABDEREG-IAXJKZSUSA-N PUBMED=Ibuprofen_AA.mzML:scan:1847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288742 SCANS=8828 57.07066 1653720.625 60.045151 3000793.0 61.804359 81677.34375 65.010834 75809.789062 71.058884 94463.226562 79.05452 92874.03125 88.034309 214613.84375 88.039711 3461313.0 88.087318 84523.960938 91.054588 2012955.875 92.54776 701622.125 92.554466 477083.4375 103.054077 123568.679688 105.070061 7057247.5 106.050034 14255970.0 117.069748 1097744.75 118.07756 1067198.875 119.085503 17513994.0 126.005638 96418.898438 133.100616 267002.9375 161.079926 188903.671875 161.103775 813134.9375 161.132095 133893336.0 161.153702 760703.3125 161.160141 873476.5625 161.17569 245933.890625 161.191452 154742.046875 248.164612 509676.53125 276.158783 948776.5625 294.169189 557810.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016288744 PEPMASS=316.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-serine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CO)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO4/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)17-14(9-18)16(20)21/h4-7,10-11,14,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t11?,14-/m0/s1 INCHIAUX=RBTRXHZABDEREG-IAXJKZSUSA-N PUBMED=Ibuprofen_AA.mzML:scan:1853 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288744 SCANS=8829 50.05307 8896.5 54.21946 9553.240234 73.187592 9894.389648 92.549217 22917.009766 92.554283 11292.299805 110.021263 25402.759766 113.546463 11004.900391 123.514503 11101.959961 128.022263 11687.410156 128.031647 408193.96875 137.45932 11643.580078 140.920563 11212.389648 227.218353 13736.040039 229.11969 92128.476562 298.140717 352971.28125 316.15094 2618636.5 END IONS BEGIN IONS TITLE=CCMSLIB00016288746 PEPMASS=321.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)C[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C17H24N2O4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)19-15(20)9-14(18)17(22)23/h4-7,10-11,14H,8-9,18H2,1-3H3,(H,22,23)(H,19,20,21)/t11?,14-/m0/s1 INCHIAUX=KESKWWJKFNBKMZ-IAXJKZSUSA-N PUBMED=Ibuprofen_AA.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288746 SCANS=8830 51.023781 33133.789062 51.237431 32009.509766 51.820641 31577.5 55.689919 30517.220703 57.070671 396651.6875 61.358582 39939.878906 61.823521 40026.199219 69.208069 31953.810547 69.433456 37610.339844 70.029404 123301.273438 74.024269 389561.9375 87.050247 55219.171875 87.055771 2088717.0 88.034332 83332.679688 88.039726 1316741.375 91.054588 507576.0625 92.546631 75092.03125 92.55275 137018.359375 98.023842 66292.609375 99.008041 97854.429688 101.159477 43138.671875 105.070084 2099632.0 116.034286 485305.53125 117.070007 268285.40625 118.077477 189993.46875 119.08551 4512995.0 121.777153 35858.53125 124.61171 39929.078125 131.08609 50859.0 133.060577 5340081.0 133.100708 64889.089844 150.091171 91963.257812 150.575485 42526.839844 161.104004 295786.875 161.132126 48053184.0 161.153763 249829.0 161.160004 282836.0 161.1754 62194.378906 161.190903 52225.351562 188.142975 84471.3125 206.153564 851074.0625 216.137711 444992.9375 262.143188 290282.71875 276.159027 495005.34375 293.00119 45735.648438 304.153442 3517084.0 304.180756 54526.25 304.189575 75798.40625 321.181641 75208.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016288748 PEPMASS=343.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)C[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C17H24N2O4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)19-15(20)9-14(18)17(22)23/h4-7,10-11,14H,8-9,18H2,1-3H3,(H,22,23)(H,19,20,21)/t11?,14-/m0/s1 INCHIAUX=KESKWWJKFNBKMZ-IAXJKZSUSA-N PUBMED=Ibuprofen_AA.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288748 SCANS=8831 63.53936 1514.410034 66.566162 1507.349976 68.480507 1489.959961 78.025459 1782.130005 85.788986 2338.199951 87.856911 1645.349976 91.05439 5210.540039 92.548103 2033.130005 92.552811 1711.27002 99.425858 1903.939941 109.0373 11307.799805 110.02137 5530.459961 111.005623 1821.560059 119.048927 1712.819946 120.989807 2627.199951 121.883636 1835.150024 136.075424 4133.589844 137.032013 6272.580078 138.015991 51071.570312 155.042328 501760.59375 161.132401 8648.519531 162.054611 2628.439941 162.135818 1791.650024 164.106445 1973.790039 208.097046 12562.950195 210.125595 5098.140137 220.177246 5406.870117 228.1353 10688.889648 229.119308 61878.679688 236.127518 2696.26001 254.123917 4138.350098 254.150818 113831.53125 280.116516 8419.530273 297.156433 5351.97998 299.1716 2432.48999 325.151123 2389.870117 326.054871 4873.100098 326.135254 501729.78125 343.075439 6741.600098 343.161865 980403.0625 343.228455 3392.820068 343.249084 7928.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016288750 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1 INCHI=InChI=1S/C17H25NO4/c1-10(2)9-13-5-7-14(8-6-13)11(3)16(20)18-15(12(4)19)17(21)22/h5-8,10-12,15,19H,9H2,1-4H3,(H,18,20)(H,21,22)/t11?,12-,15+/m1/s1 INCHIAUX=JJTDLBXGOKDMFN-ZCADOIRISA-N PUBMED=Ibuprofen_AA.mzML:scan:2059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288750 SCANS=8832 56.05027 567012.5625 57.034119 30891.949219 57.070702 480751.71875 59.289921 30867.869141 66.810516 29016.25 72.508324 29835.269531 74.054314 39482.210938 74.056389 59575.070312 74.060654 1838824.5 74.06385 40129.621094 74.067162 31610.710938 79.054787 53084.359375 84.044907 149728.4375 91.054626 606718.4375 92.54908 186863.875 102.055183 3990099.5 103.065964 34678.070312 105.070061 2200591.25 117.069862 357927.03125 118.077553 236042.90625 119.085503 5124210.5 120.065468 6151860.5 133.100754 74216.921875 136.456177 30501.039062 148.546844 36300.730469 156.005798 32928.160156 161.103912 254162.921875 161.13208 39402956.0 161.153839 184186.359375 161.16008 227768.296875 161.168182 107373.757812 166.860916 36979.859375 216.175247 56129.910156 262.178955 264283.625 290.173981 474920.3125 291.090393 34059.511719 308.184784 220291.359375 308.214111 42715.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016288752 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1 INCHI=InChI=1S/C17H25NO4/c1-10(2)9-13-5-7-14(8-6-13)11(3)16(20)18-15(12(4)19)17(21)22/h5-8,10-12,15,19H,9H2,1-4H3,(H,18,20)(H,21,22)/t11?,12-,15+/m1/s1 INCHIAUX=JJTDLBXGOKDMFN-ZCADOIRISA-N PUBMED=Ibuprofen_AA.mzML:scan:2118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288752 SCANS=8833 56.050259 697501.3125 57.034191 35713.148438 57.070648 385412.84375 57.820011 39819.800781 65.028107 37126.300781 67.029083 38799.839844 74.056381 70894.476562 74.060661 2003993.625 74.064003 25563.310547 79.054482 40595.980469 84.044937 169407.09375 91.054527 661787.9375 92.547119 87456.179688 92.553131 126166.882812 102.055183 4494138.0 102.062157 97519.78125 105.070053 2226311.75 105.075653 41047.550781 110.914711 37653.710938 117.069817 391790.65625 118.07737 237333.0 119.085487 5316421.5 120.06546 7249199.5 129.752197 36402.339844 133.100922 78650.867188 138.676102 40232.761719 161.104141 241594.328125 161.132095 44098080.0 161.153763 215702.8125 161.160095 269913.125 177.390274 45124.238281 177.488876 37975.269531 180.020645 39280.210938 216.174118 85688.617188 244.167191 54049.199219 262.179443 382262.21875 273.889923 42715.550781 290.174194 500326.15625 308.122375 43940.761719 308.184235 267263.25 END IONS BEGIN IONS TITLE=CCMSLIB00016288754 PEPMASS=330.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1 INCHI=InChI=1S/C17H25NO4/c1-10(2)9-13-5-7-14(8-6-13)11(3)16(20)18-15(12(4)19)17(21)22/h5-8,10-12,15,19H,9H2,1-4H3,(H,18,20)(H,21,22)/t11?,12-,15+/m1/s1 INCHIAUX=JJTDLBXGOKDMFN-ZCADOIRISA-N PUBMED=Ibuprofen_AA.mzML:scan:2027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288754 SCANS=8834 52.675629 5761.040039 57.307259 5948.759766 74.123238 5918.640137 74.591454 5951.279785 75.786179 6516.259766 76.308502 6987.939941 82.540817 9791.150391 89.195717 5689.410156 92.405312 8034.629883 92.552567 9982.360352 96.042389 16240.169922 107.085243 8031.129883 120.136047 6236.220215 121.101097 7560.299805 124.037109 15136.740234 142.047241 351681.34375 142.055542 5598.580078 142.058838 9142.230469 143.67572 5953.120117 161.131699 11742.129883 183.569809 6624.910156 195.389542 6815.910156 229.119263 131585.765625 230.837723 6736.540039 232.731079 6560.359863 268.16687 55780.71875 277.21579 16359.120117 284.15921 11367.040039 286.141815 20156.880859 312.156067 258166.859375 312.193115 10414.570312 330.084229 17485.429688 330.166504 2238651.5 330.248138 15842.44043 330.476685 6603.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016288756 PEPMASS=330.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1 INCHI=InChI=1S/C17H25NO4/c1-10(2)9-13-5-7-14(8-6-13)11(3)16(20)18-15(12(4)19)17(21)22/h5-8,10-12,15,19H,9H2,1-4H3,(H,18,20)(H,21,22)/t11?,12-,15+/m1/s1 INCHIAUX=JJTDLBXGOKDMFN-ZCADOIRISA-N PUBMED=Ibuprofen_AA.mzML:scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288756 SCANS=8835 50.675388 8169.779785 52.02129 9099.669922 65.489357 10320.299805 85.343277 10766.700195 88.073624 12019.730469 91.042809 10491.509766 92.547546 47782.339844 92.554123 38525.519531 96.042053 36635.230469 116.253593 9353.540039 124.036713 35638.800781 142.047195 636561.5625 142.055618 14420.799805 144.446548 11535.629883 161.132553 11371.339844 229.119446 192962.921875 268.166168 107615.976562 284.161652 22585.800781 286.140625 34616.300781 312.155853 390199.71875 328.672668 11284.639648 330.166473 3554014.75 END IONS BEGIN IONS TITLE=CCMSLIB00016288758 PEPMASS=363.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(CCC[C@H](N)C(=O)O)C(=N)N)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23(19(21)22)10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H3,21,22)(H,25,26)/t13?,16-/m0/s1 INCHIAUX=WCSMHDGPFZUCFZ-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288758 SCANS=8836 50.30582 1821.819946 55.029812 2534.570068 55.055069 4431.259766 57.070679 71395.773438 60.05637 109828.117188 60.059528 2962.889893 68.420761 2313.120117 68.565964 2434.129883 69.070831 3028.899902 70.057831 3757.659912 70.065773 686328.875 71.049767 28217.669922 72.078247 2296.719971 72.081383 101025.023438 72.085426 5180.220215 74.024048 3840.820068 74.910713 2116.790039 79.054871 2801.530029 80.843948 2434.080078 85.076286 7662.879883 86.071777 3951.300049 87.584137 2529.719971 88.076134 8823.290039 90.807922 6801.02002 91.054543 81243.296875 91.059982 5532.560059 92.5467 5487.0 92.552834 12459.330078 95.060753 23964.810547 97.076317 72376.507812 97.082047 2322.199951 98.060349 8575.089844 103.05455 6369.100098 105.07003 371292.28125 112.087013 398195.34375 113.070953 93730.546875 114.1026 133546.234375 115.086609 304004.40625 116.070587 447802.71875 117.069923 38371.5 118.077629 31588.029297 119.085457 766724.1875 128.748581 2408.320068 129.113754 5714.410156 130.089676 2399.820068 130.097229 213609.125 130.111435 3422.199951 133.096542 13171.169922 140.081802 12671.679688 141.065369 20628.599609 150.091614 5201.990234 157.108047 49475.820312 158.092056 1097588.5 158.119232 7266.049805 159.076035 40786.679688 161.07338 4932.209961 161.08046 3521.209961 161.096207 14038.269531 161.104401 41664.339844 161.132065 5776471.0 161.160339 36948.359375 161.168228 13160.269531 162.136139 4412.490234 168.998993 2836.090088 170.118317 3448.449951 175.1185 744551.6875 187.422409 2768.320068 188.1427 5294.660156 190.159103 16618.480469 206.153488 103284.453125 248.175156 3302.629883 258.18454 21731.960938 259.216278 18364.060547 260.199982 55624.898438 276.195465 3834.379883 285.195099 35987.039062 300.207062 29310.230469 301.191132 3588.800049 302.221924 7337.549805 303.168671 3127.209961 303.20575 241204.75 304.189667 463782.0 317.232361 4954.279785 319.249207 6353.930176 321.215637 8529.919922 328.200592 8022.140137 329.185608 7937.799805 345.227753 71367.101562 346.211334 598791.8125 363.237823 3057998.25 363.332611 17972.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016288760 PEPMASS=363.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(CCC[C@H](N)C(=O)O)C(=N)N)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23(19(21)22)10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H3,21,22)(H,25,26)/t13?,16-/m0/s1 INCHIAUX=WCSMHDGPFZUCFZ-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288760 SCANS=8837 52.771141 64776.328125 54.125172 67918.21875 56.45174 63442.011719 57.07074 434864.8125 60.056412 741640.6875 61.190071 63921.109375 69.711639 83291.773438 70.061852 171102.640625 70.065781 4415157.0 71.049568 284574.96875 72.081467 661844.25 89.570129 82724.84375 91.054718 471228.03125 92.546867 113804.320312 92.552063 289684.8125 95.060806 96272.726562 97.076233 526350.75 105.070107 2503275.0 109.428581 79260.703125 112.07943 174526.65625 112.087044 3272303.5 113.070892 825363.875 114.10273 1086067.0 115.086632 2338148.0 115.670647 86493.53125 116.070671 3158905.25 117.069969 294131.21875 118.077919 245161.640625 119.085533 5051860.0 119.091919 126530.617188 122.533524 89540.53125 130.097305 1648240.5 133.100067 116014.796875 141.065201 128033.382812 157.107971 581654.25 158.092087 9218657.0 158.105545 225451.75 159.076324 331002.875 161.104553 244856.421875 161.132095 45013988.0 166.505829 92546.820312 175.095795 108351.742188 175.118546 6881973.0 175.134491 102028.890625 190.159195 188526.265625 194.831985 100173.328125 206.15358 909284.6875 241.972931 81643.523438 258.184601 284320.65625 259.215118 132714.0625 260.200897 569635.1875 285.195435 360983.21875 293.731689 92448.773438 300.206329 274099.9375 303.205688 2631840.75 304.189758 5123572.0 304.225464 163532.3125 329.183624 143788.984375 345.227264 862907.0 346.211426 7233989.5 351.603546 99975.703125 363.237854 38148416.0 374.848877 99773.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016288762 PEPMASS=385.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(CCC[C@H](N)C(=O)O)C(=N)N)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23(19(21)22)10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H3,21,22)(H,25,26)/t13?,16-/m0/s1 INCHIAUX=WCSMHDGPFZUCFZ-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288762 SCANS=8838 50.6731 1373.800049 58.748459 1252.369995 70.065643 2929.889893 92.552017 8060.419922 117.354713 1719.369995 128.142456 1747.660034 134.068619 8856.820312 135.051926 1834.939941 137.068161 35194.960938 138.051743 3025.530029 142.083572 1831.630005 151.094879 18464.669922 161.132263 2404.139893 162.063385 6736.720215 179.08992 80986.742188 180.073837 12471.320312 183.734467 1768.859985 197.100449 6422.319824 221.123505 1809.75 229.11911 4842.629883 245.406494 2072.620117 256.60022 1811.689941 324.204132 4060.080078 325.187592 383592.40625 326.171417 41450.539062 341.229919 4189.120117 343.198059 9570.25 367.20929 202979.265625 368.193268 67286.453125 385.219788 283089.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016288764 PEPMASS=310.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-cysteine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CS)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3S/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(18)17-14(9-21)16(19)20/h4-7,10-11,14,21H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t11?,14-/m0/s1 INCHIAUX=JGRNBPODGJAOOB-IAXJKZSUSA-N PUBMED=Ibuprofen_AA.mzML:scan:3058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288764 SCANS=8839 50.688099 1348.819946 52.728039 1234.189941 55.68771 1488.77002 57.070629 14789.410156 69.683998 1366.380005 76.022049 17454.960938 79.054527 2622.669922 81.070137 2305.48999 86.184677 1622.26001 91.05455 19208.330078 92.54599 2920.840088 92.55217 20162.019531 95.085602 2731.639893 100.207916 1611.410034 105.000847 6190.180176 105.070068 79623.492188 107.085899 2295.639893 108.089073 1880.400024 109.101532 1828.459961 115.765244 1688.050049 117.070038 9852.549805 118.077507 7675.819824 119.076691 3696.600098 119.08551 156725.59375 122.026932 89135.882812 122.096024 6391.919922 133.100952 3335.409912 137.682098 1830.660034 161.10437 8063.540039 161.132095 1379150.0 161.160355 9323.099609 161.183792 2779.75 176.439697 1480.77002 195.137665 3175.219971 198.160614 1669.089966 245.73671 1714.0 253.046661 1733.439941 264.14032 2228.860107 275.199249 5142.310059 293.210175 4165.160156 310.145264 3552.209961 310.21463 9362.730469 310.272156 3114.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016288766 PEPMASS=310.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-cysteine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CS)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3S/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(18)17-14(9-21)16(19)20/h4-7,10-11,14,21H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t11?,14-/m0/s1 INCHIAUX=JGRNBPODGJAOOB-IAXJKZSUSA-N PUBMED=Ibuprofen_AA.mzML:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288766 SCANS=8840 50.81197 1689.569946 52.102829 2037.959961 52.71579 2104.409912 53.757259 1801.949951 57.070671 19369.960938 58.99572 2278.610107 60.866329 1840.800049 62.31461 2336.699951 64.401138 1740.400024 66.326721 2160.600098 72.650513 1902.709961 73.226562 2125.169922 76.022118 21672.839844 91.054611 23612.439453 92.547981 8213.360352 92.554138 5429.870117 93.07032 2595.129883 105.000633 5829.5 105.062981 5057.549805 105.070084 95172.46875 109.020042 2719.199951 117.06958 13332.889648 118.077759 11304.919922 119.076653 5527.109863 119.085487 221428.5625 119.094467 5239.870117 122.026917 120541.84375 152.648254 2146.939941 161.104294 9998.629883 161.13208 1805673.875 161.160278 11523.19043 185.371826 2487.02002 221.42244 2633.080078 264.139832 4980.529785 310.145721 6548.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016288769 PEPMASS=321.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C17H24N2O4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)19-14(17(22)23)9-15(18)20/h4-7,10-11,14H,8-9H2,1-3H3,(H2,18,20)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AHNHUIODQVRBOM-IAXJKZSUSA-N PUBMED=Ibuprofen_AA.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288769 SCANS=8841 51.023781 33133.789062 51.237431 32009.509766 51.820641 31577.5 55.689919 30517.220703 57.070671 396651.6875 61.358582 39939.878906 61.823521 40026.199219 69.208069 31953.810547 69.433456 37610.339844 70.029404 123301.273438 74.024269 389561.9375 87.050247 55219.171875 87.055771 2088717.0 88.034332 83332.679688 88.039726 1316741.375 91.054588 507576.0625 92.546631 75092.03125 92.55275 137018.359375 98.023842 66292.609375 99.008041 97854.429688 101.159477 43138.671875 105.070084 2099632.0 116.034286 485305.53125 117.070007 268285.40625 118.077477 189993.46875 119.08551 4512995.0 121.777153 35858.53125 124.61171 39929.078125 131.08609 50859.0 133.060577 5340081.0 133.100708 64889.089844 150.091171 91963.257812 150.575485 42526.839844 161.104004 295786.875 161.132126 48053184.0 161.153763 249829.0 161.160004 282836.0 161.1754 62194.378906 161.190903 52225.351562 188.142975 84471.3125 206.153564 851074.0625 216.137711 444992.9375 262.143188 290282.71875 276.159027 495005.34375 293.00119 45735.648438 304.153442 3517084.0 304.180756 54526.25 304.189575 75798.40625 321.181641 75208.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016288771 PEPMASS=343.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C17H24N2O4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)19-14(17(22)23)9-15(18)20/h4-7,10-11,14H,8-9H2,1-3H3,(H2,18,20)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AHNHUIODQVRBOM-IAXJKZSUSA-N PUBMED=Ibuprofen_AA.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288771 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288771 SCANS=8842 63.53936 1514.410034 66.566162 1507.349976 68.480507 1489.959961 78.025459 1782.130005 85.788986 2338.199951 87.856911 1645.349976 91.05439 5210.540039 92.548103 2033.130005 92.552811 1711.27002 99.425858 1903.939941 109.0373 11307.799805 110.02137 5530.459961 111.005623 1821.560059 119.048927 1712.819946 120.989807 2627.199951 121.883636 1835.150024 136.075424 4133.589844 137.032013 6272.580078 138.015991 51071.570312 155.042328 501760.59375 161.132401 8648.519531 162.054611 2628.439941 162.135818 1791.650024 164.106445 1973.790039 208.097046 12562.950195 210.125595 5098.140137 220.177246 5406.870117 228.1353 10688.889648 229.119308 61878.679688 236.127518 2696.26001 254.123917 4138.350098 254.150818 113831.53125 280.116516 8419.530273 297.156433 5351.97998 299.1716 2432.48999 325.151123 2389.870117 326.054871 4873.100098 326.135254 501729.78125 343.075439 6741.600098 343.161865 980403.0625 343.228455 3392.820068 343.249084 7928.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016288773 PEPMASS=304.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-proline (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N2CCC[C@H]2C(=O)O)cc1 INCHI=InChI=1S/C18H25NO3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(20)19-10-4-5-16(19)18(21)22/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,21,22)/t13?,16-/m0/s1 INCHIAUX=ZIULIYAPFWDQFO-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288773 SCANS=8843 57.070629 2434423.0 63.13208 169542.921875 70.065773 27324200.0 91.054558 3299761.5 92.548508 1924400.0 92.554932 556028.625 105.070068 10561658.0 105.0755 238496.640625 114.055023 235127.234375 116.053963 501000.78125 116.057381 623140.5625 116.070641 104265904.0 116.087509 611218.6875 117.069794 1547215.125 118.077721 1287962.375 119.08551 24434210.0 124.849678 199940.109375 133.101044 490130.3125 147.247543 197687.921875 161.104263 1318829.125 161.132111 198436992.0 161.160294 1275304.875 190.928452 202447.640625 202.938034 236207.90625 258.184631 2220488.25 286.178802 244477.515625 304.189697 12138244.0 304.225311 463317.03125 309.425079 209224.546875 324.063171 232154.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016288775 PEPMASS=326.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-proline (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N2CCC[C@H]2C(=O)O)cc1 INCHI=InChI=1S/C18H25NO3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(20)19-10-4-5-16(19)18(21)22/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,21,22)/t13?,16-/m0/s1 INCHIAUX=ZIULIYAPFWDQFO-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288775 SCANS=8844 57.604591 8599.599609 58.392071 8567.620117 60.529449 7659.870117 81.541878 17737.869141 92.046913 10694.549805 92.550949 60776.800781 138.052109 47534.199219 140.536011 10385.799805 150.910858 9582.639648 204.706268 9141.580078 210.241562 10514.030273 229.095795 10062.620117 229.119247 376658.46875 326.1716 3462306.75 326.250488 22087.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016288777 PEPMASS=363.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-16(18(25)26)5-4-10-22-19(20)21/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,23,24)(H,25,26)(H4,20,21,22)/t13?,16-/m0/s1 INCHIAUX=GJQUACODSDPFEP-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288777 SCANS=8845 50.30582 1821.819946 55.029812 2534.570068 55.055069 4431.259766 57.070679 71395.773438 60.05637 109828.117188 60.059528 2962.889893 68.420761 2313.120117 68.565964 2434.129883 69.070831 3028.899902 70.057831 3757.659912 70.065773 686328.875 71.049767 28217.669922 72.078247 2296.719971 72.081383 101025.023438 72.085426 5180.220215 74.024048 3840.820068 74.910713 2116.790039 79.054871 2801.530029 80.843948 2434.080078 85.076286 7662.879883 86.071777 3951.300049 87.584137 2529.719971 88.076134 8823.290039 90.807922 6801.02002 91.054543 81243.296875 91.059982 5532.560059 92.5467 5487.0 92.552834 12459.330078 95.060753 23964.810547 97.076317 72376.507812 97.082047 2322.199951 98.060349 8575.089844 103.05455 6369.100098 105.07003 371292.28125 112.087013 398195.34375 113.070953 93730.546875 114.1026 133546.234375 115.086609 304004.40625 116.070587 447802.71875 117.069923 38371.5 118.077629 31588.029297 119.085457 766724.1875 128.748581 2408.320068 129.113754 5714.410156 130.089676 2399.820068 130.097229 213609.125 130.111435 3422.199951 133.096542 13171.169922 140.081802 12671.679688 141.065369 20628.599609 150.091614 5201.990234 157.108047 49475.820312 158.092056 1097588.5 158.119232 7266.049805 159.076035 40786.679688 161.07338 4932.209961 161.08046 3521.209961 161.096207 14038.269531 161.104401 41664.339844 161.132065 5776471.0 161.160339 36948.359375 161.168228 13160.269531 162.136139 4412.490234 168.998993 2836.090088 170.118317 3448.449951 175.1185 744551.6875 187.422409 2768.320068 188.1427 5294.660156 190.159103 16618.480469 206.153488 103284.453125 248.175156 3302.629883 258.18454 21731.960938 259.216278 18364.060547 260.199982 55624.898438 276.195465 3834.379883 285.195099 35987.039062 300.207062 29310.230469 301.191132 3588.800049 302.221924 7337.549805 303.168671 3127.209961 303.20575 241204.75 304.189667 463782.0 317.232361 4954.279785 319.249207 6353.930176 321.215637 8529.919922 328.200592 8022.140137 329.185608 7937.799805 345.227753 71367.101562 346.211334 598791.8125 363.237823 3057998.25 363.332611 17972.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016288779 PEPMASS=363.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-16(18(25)26)5-4-10-22-19(20)21/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,23,24)(H,25,26)(H4,20,21,22)/t13?,16-/m0/s1 INCHIAUX=GJQUACODSDPFEP-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288779 SCANS=8846 52.771141 64776.328125 54.125172 67918.21875 56.45174 63442.011719 57.07074 434864.8125 60.056412 741640.6875 61.190071 63921.109375 69.711639 83291.773438 70.061852 171102.640625 70.065781 4415157.0 71.049568 284574.96875 72.081467 661844.25 89.570129 82724.84375 91.054718 471228.03125 92.546867 113804.320312 92.552063 289684.8125 95.060806 96272.726562 97.076233 526350.75 105.070107 2503275.0 109.428581 79260.703125 112.07943 174526.65625 112.087044 3272303.5 113.070892 825363.875 114.10273 1086067.0 115.086632 2338148.0 115.670647 86493.53125 116.070671 3158905.25 117.069969 294131.21875 118.077919 245161.640625 119.085533 5051860.0 119.091919 126530.617188 122.533524 89540.53125 130.097305 1648240.5 133.100067 116014.796875 141.065201 128033.382812 157.107971 581654.25 158.092087 9218657.0 158.105545 225451.75 159.076324 331002.875 161.104553 244856.421875 161.132095 45013988.0 166.505829 92546.820312 175.095795 108351.742188 175.118546 6881973.0 175.134491 102028.890625 190.159195 188526.265625 194.831985 100173.328125 206.15358 909284.6875 241.972931 81643.523438 258.184601 284320.65625 259.215118 132714.0625 260.200897 569635.1875 285.195435 360983.21875 293.731689 92448.773438 300.206329 274099.9375 303.205688 2631840.75 304.189758 5123572.0 304.225464 163532.3125 329.183624 143788.984375 345.227264 862907.0 346.211426 7233989.5 351.603546 99975.703125 363.237854 38148416.0 374.848877 99773.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016288781 PEPMASS=385.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-16(18(25)26)5-4-10-22-19(20)21/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,23,24)(H,25,26)(H4,20,21,22)/t13?,16-/m0/s1 INCHIAUX=GJQUACODSDPFEP-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288781 SCANS=8847 50.6731 1373.800049 58.748459 1252.369995 70.065643 2929.889893 92.552017 8060.419922 117.354713 1719.369995 128.142456 1747.660034 134.068619 8856.820312 135.051926 1834.939941 137.068161 35194.960938 138.051743 3025.530029 142.083572 1831.630005 151.094879 18464.669922 161.132263 2404.139893 162.063385 6736.720215 179.08992 80986.742188 180.073837 12471.320312 183.734467 1768.859985 197.100449 6422.319824 221.123505 1809.75 229.11911 4842.629883 245.406494 2072.620117 256.60022 1811.689941 324.204132 4060.080078 325.187592 383592.40625 326.171417 41450.539062 341.229919 4189.120117 343.198059 9570.25 367.20929 202979.265625 368.193268 67286.453125 385.219788 283089.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016288783 PEPMASS=335.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)CC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-16(21)9-8-15(19)18(23)24/h4-7,11-12,15H,8-10,19H2,1-3H3,(H,23,24)(H,20,21,22)/t12?,15-/m0/s1 INCHIAUX=IPTNRDRUNZTCEZ-CVRLYYSRSA-N PUBMED=Ibuprofen_AA.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288783 SCANS=8848 56.050308 220269.34375 57.070591 931124.25 77.746063 108770.171875 83.060837 3033744.5 84.039688 256784.59375 84.044853 7202963.0 84.050049 217313.359375 89.986847 97025.476562 91.05452 1134048.75 92.547562 268326.1875 92.553543 265535.28125 101.064888 160350.359375 101.071129 2100093.25 102.055267 489721.40625 103.054199 120673.28125 105.062927 194012.53125 105.070068 4481671.0 107.164169 143030.34375 117.069809 620862.5625 118.077568 470905.71875 119.085518 10658065.0 129.065689 11634938.0 129.075699 241945.859375 130.049683 22712866.0 133.100815 180370.0625 147.07608 11501802.0 150.091446 186168.875 161.103973 619232.1875 161.132095 89955872.0 161.153793 479823.6875 161.160233 536420.0625 161.167419 186133.625 162.135788 124048.132812 178.238022 115606.859375 206.153519 8333332.5 206.168076 187380.703125 235.479462 111056.34375 237.02327 131853.703125 272.165009 132653.78125 290.17215 111974.460938 317.185455 264718.5 335.195099 382517.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016288785 PEPMASS=335.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)CC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-16(21)9-8-15(19)18(23)24/h4-7,11-12,15H,8-10,19H2,1-3H3,(H,23,24)(H,20,21,22)/t12?,15-/m0/s1 INCHIAUX=IPTNRDRUNZTCEZ-CVRLYYSRSA-N PUBMED=Ibuprofen_AA.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288785 SCANS=8849 55.055019 2681.820068 56.050301 18044.5 57.07066 117418.929688 83.060852 407595.4375 84.044853 864936.125 84.055237 4453.830078 84.081161 27242.580078 85.028679 14755.099609 91.048828 6118.939941 91.054573 150366.171875 92.548492 20807.830078 92.554771 8363.580078 93.070312 4420.189941 101.071136 248592.796875 102.055161 51615.171875 102.061127 3588.050049 103.054527 8569.379883 104.061989 3227.98999 105.070061 594417.4375 115.054749 4961.25 117.069893 96319.203125 117.077713 6510.779785 118.077507 71854.546875 119.067657 9730.740234 119.08551 1297516.5 119.102707 5511.879883 129.045685 9206.240234 129.065689 1294963.375 130.02919 17878.830078 130.049683 2526745.0 130.087509 6292.930176 131.085587 5493.390137 133.101196 24953.410156 147.07605 1299390.375 150.091476 28890.970703 161.072159 10624.129883 161.087936 12367.240234 161.096329 24560.759766 161.104095 68600.890625 161.10994 59683.449219 161.132111 9635504.0 161.153961 43113.289062 161.160141 58448.230469 161.168274 19698.890625 161.184464 10027.990234 161.198822 5716.950195 162.136536 7278.040039 206.114075 6243.75 206.153458 895188.5625 212.464508 3924.719971 227.142715 5500.720215 272.163513 12260.469727 272.198822 9224.269531 289.190674 5937.060059 290.173157 6950.120117 317.184662 26800.580078 318.16983 7815.169922 335.194702 41078.328125 335.232239 11560.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016288787 PEPMASS=357.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)CC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-16(21)9-8-15(19)18(23)24/h4-7,11-12,15H,8-10,19H2,1-3H3,(H,23,24)(H,20,21,22)/t12?,15-/m0/s1 INCHIAUX=IPTNRDRUNZTCEZ-CVRLYYSRSA-N PUBMED=Ibuprofen_AA.mzML:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288787 SCANS=8850 50.682869 5718.319824 65.202179 5734.02002 75.159538 6237.859863 81.96032 7156.72998 89.293297 12520.339844 92.551193 32491.710938 119.086021 7099.439941 121.12719 7401.290039 123.043709 15228.519531 123.052773 280279.625 124.036827 38889.171875 124.044609 6847.370117 151.047501 257552.71875 152.031525 294977.59375 153.015945 11479.160156 161.131607 10288.219727 169.057907 302408.1875 189.59053 8234.990234 196.545456 8388.160156 210.125 12453.580078 214.394455 6789.740234 229.119247 78296.90625 265.014648 7297.52002 266.350983 8339.870117 288.814697 8000.890137 296.163391 10291.209961 311.171539 40860.351562 312.156097 168536.265625 314.045349 7495.850098 339.167511 22428.429688 340.107544 8676.549805 340.150787 432253.1875 357.086395 18776.460938 357.177307 3031241.5 370.069489 8033.399902 371.240906 8531.860352 END IONS BEGIN IONS TITLE=CCMSLIB00016288789 PEPMASS=357.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)CC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-16(21)9-8-15(19)18(23)24/h4-7,11-12,15H,8-10,19H2,1-3H3,(H,23,24)(H,20,21,22)/t12?,15-/m0/s1 INCHIAUX=IPTNRDRUNZTCEZ-CVRLYYSRSA-N PUBMED=Ibuprofen_AA.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288789 SCANS=8851 52.675701 9304.139648 56.714931 7232.0 61.103901 7747.350098 75.316628 7552.040039 84.342979 9418.129883 89.293152 11118.0 92.426262 8921.759766 92.549454 22139.990234 92.554489 8711.980469 100.922272 7872.350098 101.903717 9220.730469 105.446228 9360.330078 109.026199 9412.629883 111.275398 10070.679688 112.528412 8916.980469 114.965233 9590.730469 121.43885 10055.019531 123.052811 283986.125 124.037071 45433.75 125.020844 10804.69043 151.035614 20425.119141 151.047394 309767.375 152.031509 381784.53125 153.015411 24287.25 161.132156 14415.209961 169.057877 351778.4375 192.15152 9494.269531 210.208801 8637.780273 229.119583 89360.273438 242.493378 9132.820312 311.172424 41032.121094 312.127716 7962.439941 312.155823 225611.0 339.166473 35002.789062 340.150818 543459.6875 340.193604 13836.580078 357.086365 23867.890625 357.177307 3815154.75 END IONS BEGIN IONS TITLE=CCMSLIB00016288791 PEPMASS=338.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO3S/c1-12(2)11-14-5-7-15(8-6-14)13(3)17(20)19-16(18(21)22)9-10-23-4/h5-8,12-13,16H,9-11H2,1-4H3,(H,19,20)(H,21,22)/t13?,16-/m0/s1 INCHIAUX=SBSFESYTXKEXDU-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2904 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288791 SCANS=8852 51.200748 512776.4375 56.05027 15468502.0 57.070641 8276184.0 57.28756 535763.3125 61.01136 5899465.0 66.292671 589801.625 87.026512 1386672.875 91.054588 10671072.0 92.551727 5190809.0 94.829681 565012.8125 102.055077 6341087.0 104.053017 82407688.0 105.07003 39655580.0 112.478493 645647.125 117.069717 6121117.0 118.077744 5346239.5 119.085503 94149616.0 127.042122 631834.375 133.031494 45710872.0 133.101151 1492857.75 149.240189 587342.0625 150.057999 125274296.0 161.096817 1697802.125 161.104004 5080925.5 161.13205 704290880.0 161.184204 677193.4375 199.147827 910842.5625 214.157104 654322.875 227.142059 1329557.75 244.169189 7245578.0 290.174072 40121776.0 292.171631 6563202.0 313.180817 623769.375 338.177246 1433499.5 338.267303 859970.125 END IONS BEGIN IONS TITLE=CCMSLIB00016288793 PEPMASS=360.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO3S/c1-12(2)11-14-5-7-15(8-6-14)13(3)17(20)19-16(18(21)22)9-10-23-4/h5-8,12-13,16H,9-11H2,1-4H3,(H,19,20)(H,21,22)/t13?,16-/m0/s1 INCHIAUX=SBSFESYTXKEXDU-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288793 SCANS=8853 56.54644 46878.691406 65.485283 54007.039062 67.977707 52133.71875 78.914337 53239.441406 92.551804 195915.078125 126.034317 228817.8125 126.592484 60629.960938 130.492401 61253.378906 172.039688 795552.25 229.119171 2047138.5 306.055786 61438.820312 312.156769 163256.265625 360.15918 14586204.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288795 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)12-16-4-8-18(9-5-16)15(3)21(25)23-20(22(26)27)13-17-6-10-19(24)11-7-17/h4-11,14-15,20,24H,12-13H2,1-3H3,(H,23,25)(H,26,27)/t15?,20-/m0/s1 INCHIAUX=VCKPRNGZNCIXND-MBABXSBOSA-N PUBMED=Ibuprofen_AA.mzML:scan:2612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288795 SCANS=8854 51.024132 16867.449219 52.03186 14666.780273 53.885712 13992.660156 55.05484 23911.169922 57.07066 481717.125 65.401749 17387.070312 77.039253 40479.320312 79.055382 22167.929688 91.049751 32435.310547 91.054573 1250883.625 92.547958 30896.269531 92.552856 34365.5 93.070122 40808.429688 95.049423 118463.953125 96.269386 17406.490234 96.539391 18349.330078 103.05455 58123.980469 105.070053 2328452.5 107.049629 53049.800781 109.064453 34617.46875 117.06987 409908.5 118.064957 38820.25 118.077522 291056.09375 119.036583 26351.810547 119.049133 1323086.0 119.085487 5518293.0 121.064659 40211.339844 122.059937 61072.671875 123.034637 29236.400391 123.043892 1279250.875 123.053284 19952.009766 125.254044 23565.689453 131.085526 32688.359375 133.101044 104072.210938 136.05368 79182.15625 136.058792 56474.871094 136.075394 11452243.0 136.096832 71674.140625 136.10321 32102.189453 136.121307 22426.820312 147.043671 694400.0625 161.080887 35266.839844 161.104279 240545.359375 161.132095 36219608.0 161.153732 139155.703125 161.160385 243469.078125 162.135956 21244.640625 165.054199 4719939.5 165.08287 27454.080078 182.080734 6841071.5 182.114044 42554.480469 279.172821 73604.78125 324.19458 456989.53125 370.199188 69744.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016288797 PEPMASS=370.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)12-16-4-8-18(9-5-16)15(3)21(25)23-20(22(26)27)13-17-6-10-19(24)11-7-17/h4-11,14-15,20,24H,12-13H2,1-3H3,(H,23,25)(H,26,27)/t15?,20-/m0/s1 INCHIAUX=VCKPRNGZNCIXND-MBABXSBOSA-N PUBMED=Ibuprofen_AA.mzML:scan:2671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288797 SCANS=8855 57.070679 2039010.25 65.039612 106487.507812 70.922653 97807.726562 77.03933 171685.9375 79.054588 165733.234375 91.046249 126421.6875 91.054573 5054753.0 92.550789 671393.0625 94.159103 106690.820312 95.044121 122573.65625 95.049477 535620.25 103.054123 222294.796875 105.070007 8606955.0 107.049026 146896.09375 117.069839 1717117.75 118.077454 957850.4375 119.049026 4810332.0 119.085472 19922260.0 121.064743 155438.203125 122.060143 155669.359375 123.043892 4800855.5 127.577507 122417.960938 133.10083 463502.0625 136.075363 44293348.0 136.096817 310153.0625 140.693207 135024.609375 147.043625 2605778.0 158.622528 123115.757812 161.103912 784075.0625 161.132065 136729424.0 161.15387 556034.875 161.160217 929786.1875 165.054169 18581446.0 170.704254 124753.367188 182.080719 25514184.0 197.134216 126455.21875 228.045471 118281.6875 274.75531 128792.703125 279.173187 296133.46875 286.473267 139105.625 324.19516 1587041.375 370.200562 325850.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288799 PEPMASS=392.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)12-16-4-8-18(9-5-16)15(3)21(25)23-20(22(26)27)13-17-6-10-19(24)11-7-17/h4-11,14-15,20,24H,12-13H2,1-3H3,(H,23,25)(H,26,27)/t15?,20-/m0/s1 INCHIAUX=VCKPRNGZNCIXND-MBABXSBOSA-N PUBMED=Ibuprofen_AA.mzML:scan:2661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288799 SCANS=8856 54.581902 6753.689941 92.549004 37330.648438 99.758163 7143.529785 113.922707 7856.790039 158.057327 94754.703125 168.876526 8029.620117 174.117645 8434.049805 204.062714 157980.734375 229.119232 338523.5625 239.336609 9328.610352 268.829956 9794.360352 269.603027 8229.160156 346.174652 15950.459961 358.348663 9583.620117 362.707458 8832.929688 374.172119 14337.44043 392.182037 2454043.25 413.950195 9213.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016288801 PEPMASS=335.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-lysine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCCN)C(=O)O)cc1 INCHI=InChI=1S/C19H30N2O3/c1-13(2)12-15-7-9-16(10-8-15)14(3)18(22)21-17(19(23)24)6-4-5-11-20/h7-10,13-14,17H,4-6,11-12,20H2,1-3H3,(H,21,22)(H,23,24)/t14?,17-/m0/s1 INCHIAUX=VYWPNSYYHPJOOF-JRZJBTRGSA-N PUBMED=Ibuprofen_AA.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288801 SCANS=8857 56.050251 153896.015625 57.070621 483349.0625 57.52145 88695.0625 84.070808 279940.625 84.081238 41691204.0 84.091797 352711.625 84.693893 98236.023438 91.054482 682013.375 92.549812 532055.0 93.040787 100839.34375 97.815018 92099.039062 101.10762 170661.65625 103.687218 108884.46875 105.070061 2593229.0 112.075768 227498.234375 117.070084 319826.21875 118.078033 252499.734375 119.076637 107759.226562 119.08548 5638634.0 129.10199 1837278.25 130.086044 7031381.5 147.112427 3909427.5 147.130524 108720.453125 158.551727 106672.710938 161.13205 45451152.0 161.159348 239745.15625 206.153595 172109.921875 243.751877 102966.023438 272.200073 15762971.0 272.25946 126187.289062 285.246277 114907.46875 289.226379 1586495.875 299.210968 139405.8125 317.220886 222838.390625 335.23175 17141252.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288803 PEPMASS=357.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-lysine (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCCN)C(=O)O)cc1 INCHI=InChI=1S/C19H30N2O3/c1-13(2)12-15-7-9-16(10-8-15)14(3)18(22)21-17(19(23)24)6-4-5-11-20/h7-10,13-14,17H,4-6,11-12,20H2,1-3H3,(H,21,22)(H,23,24)/t14?,17-/m0/s1 INCHIAUX=VYWPNSYYHPJOOF-JRZJBTRGSA-N PUBMED=Ibuprofen_AA.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288803 SCANS=8858 50.973381 4422.669922 51.77676 5211.049805 52.01189 5547.100098 53.603142 5914.040039 64.066811 5772.72998 65.519997 5066.560059 92.546761 10647.280273 92.553017 19585.330078 126.926849 5893.589844 139.227936 6157.660156 168.378647 7759.740234 182.515457 6198.629883 229.119843 54143.429688 269.022949 7278.169922 296.163544 10833.80957 296.197601 275100.5 312.117462 25178.289062 312.192352 3347260.0 312.250854 15337.480469 312.267761 23951.470703 339.202576 32126.910156 340.186584 85995.132812 357.121338 20708.279297 357.142395 17556.580078 357.213623 3570420.75 357.304749 21220.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016288805 PEPMASS=363.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-19(21)22-10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H,25,26)(H3,21,22,23,24)/t13?,16-/m0/s1 INCHIAUX=IUGAYVKLTWRINL-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288805 SCANS=8859 50.30582 1821.819946 55.029812 2534.570068 55.055069 4431.259766 57.070679 71395.773438 60.05637 109828.117188 60.059528 2962.889893 68.420761 2313.120117 68.565964 2434.129883 69.070831 3028.899902 70.057831 3757.659912 70.065773 686328.875 71.049767 28217.669922 72.078247 2296.719971 72.081383 101025.023438 72.085426 5180.220215 74.024048 3840.820068 74.910713 2116.790039 79.054871 2801.530029 80.843948 2434.080078 85.076286 7662.879883 86.071777 3951.300049 87.584137 2529.719971 88.076134 8823.290039 90.807922 6801.02002 91.054543 81243.296875 91.059982 5532.560059 92.5467 5487.0 92.552834 12459.330078 95.060753 23964.810547 97.076317 72376.507812 97.082047 2322.199951 98.060349 8575.089844 103.05455 6369.100098 105.07003 371292.28125 112.087013 398195.34375 113.070953 93730.546875 114.1026 133546.234375 115.086609 304004.40625 116.070587 447802.71875 117.069923 38371.5 118.077629 31588.029297 119.085457 766724.1875 128.748581 2408.320068 129.113754 5714.410156 130.089676 2399.820068 130.097229 213609.125 130.111435 3422.199951 133.096542 13171.169922 140.081802 12671.679688 141.065369 20628.599609 150.091614 5201.990234 157.108047 49475.820312 158.092056 1097588.5 158.119232 7266.049805 159.076035 40786.679688 161.07338 4932.209961 161.08046 3521.209961 161.096207 14038.269531 161.104401 41664.339844 161.132065 5776471.0 161.160339 36948.359375 161.168228 13160.269531 162.136139 4412.490234 168.998993 2836.090088 170.118317 3448.449951 175.1185 744551.6875 187.422409 2768.320068 188.1427 5294.660156 190.159103 16618.480469 206.153488 103284.453125 248.175156 3302.629883 258.18454 21731.960938 259.216278 18364.060547 260.199982 55624.898438 276.195465 3834.379883 285.195099 35987.039062 300.207062 29310.230469 301.191132 3588.800049 302.221924 7337.549805 303.168671 3127.209961 303.20575 241204.75 304.189667 463782.0 317.232361 4954.279785 319.249207 6353.930176 321.215637 8529.919922 328.200592 8022.140137 329.185608 7937.799805 345.227753 71367.101562 346.211334 598791.8125 363.237823 3057998.25 363.332611 17972.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016288807 PEPMASS=363.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-19(21)22-10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H,25,26)(H3,21,22,23,24)/t13?,16-/m0/s1 INCHIAUX=IUGAYVKLTWRINL-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288807 SCANS=8860 52.771141 64776.328125 54.125172 67918.21875 56.45174 63442.011719 57.07074 434864.8125 60.056412 741640.6875 61.190071 63921.109375 69.711639 83291.773438 70.061852 171102.640625 70.065781 4415157.0 71.049568 284574.96875 72.081467 661844.25 89.570129 82724.84375 91.054718 471228.03125 92.546867 113804.320312 92.552063 289684.8125 95.060806 96272.726562 97.076233 526350.75 105.070107 2503275.0 109.428581 79260.703125 112.07943 174526.65625 112.087044 3272303.5 113.070892 825363.875 114.10273 1086067.0 115.086632 2338148.0 115.670647 86493.53125 116.070671 3158905.25 117.069969 294131.21875 118.077919 245161.640625 119.085533 5051860.0 119.091919 126530.617188 122.533524 89540.53125 130.097305 1648240.5 133.100067 116014.796875 141.065201 128033.382812 157.107971 581654.25 158.092087 9218657.0 158.105545 225451.75 159.076324 331002.875 161.104553 244856.421875 161.132095 45013988.0 166.505829 92546.820312 175.095795 108351.742188 175.118546 6881973.0 175.134491 102028.890625 190.159195 188526.265625 194.831985 100173.328125 206.15358 909284.6875 241.972931 81643.523438 258.184601 284320.65625 259.215118 132714.0625 260.200897 569635.1875 285.195435 360983.21875 293.731689 92448.773438 300.206329 274099.9375 303.205688 2631840.75 304.189758 5123572.0 304.225464 163532.3125 329.183624 143788.984375 345.227264 862907.0 346.211426 7233989.5 351.603546 99975.703125 363.237854 38148416.0 374.848877 99773.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016288809 PEPMASS=385.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-19(21)22-10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H,25,26)(H3,21,22,23,24)/t13?,16-/m0/s1 INCHIAUX=IUGAYVKLTWRINL-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288809 SCANS=8861 50.6731 1373.800049 58.748459 1252.369995 70.065643 2929.889893 92.552017 8060.419922 117.354713 1719.369995 128.142456 1747.660034 134.068619 8856.820312 135.051926 1834.939941 137.068161 35194.960938 138.051743 3025.530029 142.083572 1831.630005 151.094879 18464.669922 161.132263 2404.139893 162.063385 6736.720215 179.08992 80986.742188 180.073837 12471.320312 183.734467 1768.859985 197.100449 6422.319824 221.123505 1809.75 229.11911 4842.629883 245.406494 2072.620117 256.60022 1811.689941 324.204132 4060.080078 325.187592 383592.40625 326.171417 41450.539062 341.229919 4189.120117 343.198059 9570.25 367.20929 202979.265625 368.193268 67286.453125 385.219788 283089.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016288811 PEPMASS=344.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-histidine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1 INCHI=InChI=1S/C19H25N3O3/c1-12(2)8-14-4-6-15(7-5-14)13(3)18(23)22-17(19(24)25)9-16-10-20-11-21-16/h4-7,10-13,17H,8-9H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/t13?,17-/m0/s1 INCHIAUX=KJYUEOGTCIPJQI-RUINGEJQSA-N PUBMED=Ibuprofen_AA.mzML:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288811 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288811 SCANS=8862 57.07069 1112752.875 61.786671 125552.296875 74.111481 145929.375 81.045349 325689.90625 82.053093 368045.1875 83.060867 2821353.75 91.054512 1534069.0 92.550842 1354185.0 93.045036 2733714.5 95.060707 3282316.0 105.062897 280039.03125 105.070053 6076391.5 105.075684 101200.546875 110.055687 714031.5 110.05867 468846.84375 110.071381 101751416.0 110.076973 2314168.0 110.083679 571496.1875 110.08709 780783.5625 110.091331 284061.1875 110.10437 166226.296875 111.055351 152818.859375 112.086861 605584.25 117.069862 1152992.625 118.077492 696795.8125 119.076637 339474.53125 119.085487 14316182.0 119.094223 362551.03125 123.805733 163565.453125 133.100937 220003.3125 138.066055 775024.0625 139.04953 225257.375 156.076401 69273848.0 156.102524 463637.28125 161.104523 412931.90625 161.132065 73692408.0 170.348648 151759.828125 200.143448 186223.5625 209.119415 172007.90625 216.137405 947288.125 253.168228 1090674.125 280.180481 164039.8125 281.16333 328766.65625 298.190491 20077642.0 300.20459 187748.953125 314.186584 155292.421875 326.185669 2032450.125 344.19577 24956024.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288813 PEPMASS=344.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-histidine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1 INCHI=InChI=1S/C19H25N3O3/c1-12(2)8-14-4-6-15(7-5-14)13(3)18(23)22-17(19(24)25)9-16-10-20-11-21-16/h4-7,10-13,17H,8-9H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/t13?,17-/m0/s1 INCHIAUX=KJYUEOGTCIPJQI-RUINGEJQSA-N PUBMED=Ibuprofen_AA.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288813 SCANS=8863 53.817902 23828.720703 56.050541 39630.449219 56.57383 24359.849609 57.070629 164675.453125 59.60371 25653.240234 60.119751 24076.109375 65.980278 29864.589844 72.43158 26259.169922 82.052689 43565.0 83.060799 473478.28125 91.054604 204844.421875 92.232651 26546.400391 92.381706 33618.988281 92.546448 54698.628906 92.552788 199975.546875 93.045052 334084.09375 95.060623 445594.25 105.070023 851448.625 110.055672 90362.296875 110.071381 13852616.0 112.087257 76107.6875 117.070007 158276.765625 118.077682 118924.90625 119.076576 66684.640625 119.085472 1987268.25 119.094276 67358.351562 124.525864 29653.699219 138.065628 85903.703125 156.066406 155706.015625 156.076401 9540379.0 161.104538 67312.359375 161.13205 9880110.0 195.6828 28880.570312 216.137894 89791.976562 253.169754 150194.9375 281.163177 42322.050781 298.19043 2954845.0 298.225281 65038.359375 326.185699 286116.03125 344.195831 3799521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016288815 PEPMASS=366.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-histidine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1 INCHI=InChI=1S/C19H25N3O3/c1-12(2)8-14-4-6-15(7-5-14)13(3)18(23)22-17(19(24)25)9-16-10-20-11-21-16/h4-7,10-13,17H,8-9H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/t13?,17-/m0/s1 INCHIAUX=KJYUEOGTCIPJQI-RUINGEJQSA-N PUBMED=Ibuprofen_AA.mzML:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288815 SCANS=8864 65.494133 3905.620117 72.40097 5629.450195 83.142151 3767.98999 92.551163 11623.919922 97.194839 4009.100098 108.439507 4426.939941 110.071457 69932.742188 112.649651 4201.25 117.94812 4157.890137 119.085617 6011.859863 132.052979 215368.328125 133.037048 63539.699219 160.034378 8898.860352 160.047699 179271.640625 161.131989 6877.049805 162.135361 5106.899902 163.219681 4568.209961 168.288467 4789.27002 178.058228 402413.5 223.74408 4060.070068 229.119232 1137712.75 229.166275 7051.350098 304.177582 10965.209961 320.172852 70012.992188 322.183868 5402.109863 322.381226 4620.859863 336.507202 5054.5 348.166168 10192.30957 366.177612 1463979.5 366.22937 6190.850098 370.358063 5491.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016288818 PEPMASS=335.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-lysine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N2O3/c1-13(2)12-15-7-9-16(10-8-15)14(3)18(22)21-11-5-4-6-17(20)19(23)24/h7-10,13-14,17H,4-6,11-12,20H2,1-3H3,(H,21,22)(H,23,24)/t14?,17-/m0/s1 INCHIAUX=OBMYJSMZIYGGDI-JRZJBTRGSA-N PUBMED=Ibuprofen_AA.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288818 SCANS=8865 56.050251 153896.015625 57.070621 483349.0625 57.52145 88695.0625 84.070808 279940.625 84.081238 41691204.0 84.091797 352711.625 84.693893 98236.023438 91.054482 682013.375 92.549812 532055.0 93.040787 100839.34375 97.815018 92099.039062 101.10762 170661.65625 103.687218 108884.46875 105.070061 2593229.0 112.075768 227498.234375 117.070084 319826.21875 118.078033 252499.734375 119.076637 107759.226562 119.08548 5638634.0 129.10199 1837278.25 130.086044 7031381.5 147.112427 3909427.5 147.130524 108720.453125 158.551727 106672.710938 161.13205 45451152.0 161.159348 239745.15625 206.153595 172109.921875 243.751877 102966.023438 272.200073 15762971.0 272.25946 126187.289062 285.246277 114907.46875 289.226379 1586495.875 299.210968 139405.8125 317.220886 222838.390625 335.23175 17141252.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288820 PEPMASS=357.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-lysine (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N2O3/c1-13(2)12-15-7-9-16(10-8-15)14(3)18(22)21-11-5-4-6-17(20)19(23)24/h7-10,13-14,17H,4-6,11-12,20H2,1-3H3,(H,21,22)(H,23,24)/t14?,17-/m0/s1 INCHIAUX=OBMYJSMZIYGGDI-JRZJBTRGSA-N PUBMED=Ibuprofen_AA.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288820 SCANS=8866 50.973381 4422.669922 51.77676 5211.049805 52.01189 5547.100098 53.603142 5914.040039 64.066811 5772.72998 65.519997 5066.560059 92.546761 10647.280273 92.553017 19585.330078 126.926849 5893.589844 139.227936 6157.660156 168.378647 7759.740234 182.515457 6198.629883 229.119843 54143.429688 269.022949 7278.169922 296.163544 10833.80957 296.197601 275100.5 312.117462 25178.289062 312.192352 3347260.0 312.250854 15337.480469 312.267761 23951.470703 339.202576 32126.910156 340.186584 85995.132812 357.121338 20708.279297 357.142395 17556.580078 357.213623 3570420.75 357.304749 21220.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016288822 PEPMASS=278.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](C)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3/c1-10(2)9-13-5-7-14(8-6-13)11(3)15(18)17-12(4)16(19)20/h5-8,10-12H,9H2,1-4H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1 INCHIAUX=PHTJCAIHAGIVHT-KIYNQFGBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288822 SCANS=8867 57.07061 1145810.5 79.055077 54196.371094 82.256317 58417.808594 90.055344 7126724.5 91.054497 1479856.0 92.548317 57419.941406 92.552933 135637.34375 93.070343 84815.578125 103.054176 76969.40625 105.070007 5581889.5 117.069687 897266.5 117.076752 79362.039062 118.077599 654730.4375 119.085472 11847884.0 119.885872 54203.21875 133.100937 207962.1875 161.104111 628256.0625 161.13205 105355648.0 161.160324 739891.8125 161.176224 150596.4375 161.183701 125376.273438 161.19281 51924.898438 161.198364 68714.0625 163.215561 65454.648438 187.8349 62991.890625 209.465378 70491.789062 232.169052 268845.1875 260.164337 99900.382812 278.173889 604400.125 END IONS BEGIN IONS TITLE=CCMSLIB00016288824 PEPMASS=278.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](C)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3/c1-10(2)9-13-5-7-14(8-6-13)11(3)15(18)17-12(4)16(19)20/h5-8,10-12H,9H2,1-4H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1 INCHIAUX=PHTJCAIHAGIVHT-KIYNQFGBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288824 SCANS=8868 57.068138 160546.4375 57.070679 1520124.375 63.797661 77944.382812 64.497971 94423.382812 69.715797 112896.507812 79.054893 94590.03125 89.229858 83552.523438 90.055382 10488147.0 90.061218 217320.453125 91.054649 1809481.75 92.548439 276392.9375 103.053612 112103.6875 105.059708 138447.625 105.070084 7112178.0 113.787292 105445.3125 117.069794 1204538.75 118.077904 769368.3125 118.911377 88319.171875 119.085533 16983260.0 133.100937 209499.625 161.066025 111728.117188 161.080734 186135.234375 161.095947 404314.5 161.104355 1039749.375 161.132141 156043312.0 161.153854 585347.625 161.16037 985088.5 161.191635 210540.71875 162.134995 152687.078125 232.169235 344839.90625 260.167023 116360.5625 278.173981 1000524.0 291.276764 123247.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016288826 PEPMASS=300.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](C)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3/c1-10(2)9-13-5-7-14(8-6-13)11(3)15(18)17-12(4)16(19)20/h5-8,10-12H,9H2,1-4H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1 INCHIAUX=PHTJCAIHAGIVHT-KIYNQFGBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288826 SCANS=8869 65.913521 6311.129883 71.019722 5262.220215 92.547821 30313.0 92.554161 17627.570312 97.036438 6192.720215 112.036926 40988.300781 139.312317 7198.240234 149.613693 8738.820312 150.232468 6094.140137 228.182846 6715.330078 229.119247 159084.421875 252.220016 7057.779785 254.150848 7966.620117 294.890167 6889.779785 300.156036 1784914.0 310.573517 7441.790039 316.854919 6979.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016288828 PEPMASS=300.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](C)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3/c1-10(2)9-13-5-7-14(8-6-13)11(3)15(18)17-12(4)16(19)20/h5-8,10-12H,9H2,1-4H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1 INCHIAUX=PHTJCAIHAGIVHT-KIYNQFGBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288828 SCANS=8870 56.939152 5344.810059 62.023548 5487.399902 78.450943 5880.970215 91.407539 6872.790039 92.550858 16873.509766 93.855507 5980.100098 96.361656 5227.959961 112.036987 34500.371094 143.838318 6893.180176 162.646194 7348.370117 162.660141 6309.919922 173.104782 6091.549805 187.490936 5894.629883 229.119141 107004.21875 269.588837 7349.009766 273.95755 6512.100098 300.156006 1264298.625 END IONS BEGIN IONS TITLE=CCMSLIB00016288830 PEPMASS=320.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C19H29NO3/c1-12(2)10-15-6-8-16(9-7-15)14(5)18(21)20-17(19(22)23)11-13(3)4/h6-9,12-14,17H,10-11H2,1-5H3,(H,20,21)(H,22,23)/t14?,17-/m0/s1 INCHIAUX=VRHDBMPUKYFNDK-JRZJBTRGSA-N PUBMED=Ibuprofen_AA.mzML:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288830 SCANS=8871 54.376991 481242.09375 57.070641 5704133.0 60.412601 401834.4375 69.07058 4088155.75 79.054962 681666.875 86.096878 125764888.0 91.054558 9155085.0 92.5504 5052776.0 93.07003 579765.375 100.487183 517946.5625 103.054543 626009.8125 105.070084 32455932.0 117.069946 5465616.0 118.077682 4657144.0 119.076729 1382021.75 119.085541 78641704.0 132.101685 80230080.0 133.10144 1054252.875 136.75264 532225.375 159.217072 528934.5 160.26828 509727.6875 161.088486 564378.5 161.104111 4147348.0 161.132126 605266432.0 161.153854 2434518.75 161.160294 3924307.75 161.190994 802701.375 205.14827 579370.5 274.215668 17259406.0 302.210876 783645.75 302.408203 552647.0625 320.219604 2711448.5 END IONS BEGIN IONS TITLE=CCMSLIB00016288832 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C19H29NO3/c1-12(2)10-15-6-8-16(9-7-15)14(5)18(21)20-17(19(22)23)11-13(3)4/h6-9,12-14,17H,10-11H2,1-5H3,(H,20,21)(H,22,23)/t14?,17-/m0/s1 INCHIAUX=VRHDBMPUKYFNDK-JRZJBTRGSA-N PUBMED=Ibuprofen_AA.mzML:scan:3677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288832 SCANS=8872 57.07053 1574.98999 60.662109 1313.550049 66.684952 1143.579956 76.606873 1058.949951 79.540451 1113.130005 86.09687 40658.679688 89.959572 1249.119995 91.054527 4109.490234 92.551941 4587.689941 103.280052 1269.199951 105.07019 13096.990234 118.077202 2137.780029 119.085403 26281.25 119.093292 2173.540039 132.101715 27159.009766 141.396667 1341.819946 161.132111 220263.609375 274.21701 7004.279785 284.205933 1636.719971 304.196533 1828.930054 307.990356 1425.97998 320.221649 1943.880005 320.253265 7224.700195 338.062927 1568.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016288834 PEPMASS=342.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C19H29NO3/c1-12(2)10-15-6-8-16(9-7-15)14(5)18(21)20-17(19(22)23)11-13(3)4/h6-9,12-14,17H,10-11H2,1-5H3,(H,20,21)(H,22,23)/t14?,17-/m0/s1 INCHIAUX=VRHDBMPUKYFNDK-JRZJBTRGSA-N PUBMED=Ibuprofen_AA.mzML:scan:2974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288834 SCANS=8873 52.97319 21358.169922 59.786942 21825.130859 60.055 21137.519531 62.204288 20959.330078 85.549408 41195.140625 86.984596 21765.630859 92.547867 129912.507812 92.554314 70565.34375 108.078621 82864.851562 123.577026 22426.730469 154.083359 178914.828125 218.419113 27822.949219 229.11937 2347356.25 296.197632 67741.28125 342.203003 10094452.0 357.540985 25044.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016288836 PEPMASS=264.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_glycine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C15H21NO3/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)16-9-14(17)18/h4-7,10-11H,8-9H2,1-3H3,(H,16,19)(H,17,18) INCHIAUX=LTAWAYHSIMQTJI-UHFFFAOYSA-N PUBMED=Ibuprofen_AA.mzML:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288836 SCANS=8874 51.56863 75767.078125 55.09137 80318.203125 57.07069 2079558.625 57.24073 78843.101562 62.00005 69423.039062 74.968132 82806.390625 76.035408 121927.367188 76.039902 5246736.0 76.044357 114447.726562 91.054588 2856251.5 92.548973 649682.6875 92.555122 186223.265625 103.054298 147102.421875 104.061447 132078.5 105.070084 9834572.0 107.722504 101035.796875 117.069901 1784983.5 118.077637 1379625.375 119.085533 24145058.0 119.103256 130019.0625 131.085327 149979.265625 133.101242 402501.03125 161.073227 193556.515625 161.104324 1327410.5 161.132141 206969184.0 161.153809 762493.75 161.160522 1429874.875 161.16806 529076.4375 161.17601 319080.34375 190.159027 983504.1875 235.733612 100680.679688 246.148178 124732.296875 264.158752 1160247.75 END IONS BEGIN IONS TITLE=CCMSLIB00016288838 PEPMASS=281.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_glycine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C15H21NO3/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)16-9-14(17)18/h4-7,10-11H,8-9H2,1-3H3,(H,16,19)(H,17,18) INCHIAUX=LTAWAYHSIMQTJI-UHFFFAOYSA-N PUBMED=Ibuprofen_AA.mzML:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288838 SCANS=8875 53.156502 989.429993 54.953991 1145.97998 57.070671 1267.180054 58.190899 1005.070007 59.429642 1081.069946 59.724991 1272.98999 60.548969 1297.869995 62.06599 1121.369995 76.039848 7230.419922 78.644096 1457.790039 91.054489 2418.030029 92.549149 6536.490234 105.069946 5725.720215 119.085442 16680.929688 161.13208 201887.84375 233.19725 1366.51001 241.014099 1346.939941 264.158386 13402.919922 271.369873 1480.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016288840 PEPMASS=322.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C17H23NO5/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)18-14(17(22)23)9-15(19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=JVVIRHUMGDELPC-IAXJKZSUSA-N PUBMED=Ibuprofen_AA.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288840 SCANS=8876 50.46698 35385.851562 50.688412 31401.300781 53.09063 34855.390625 55.054951 46669.058594 55.058929 39710.890625 55.291771 35340.140625 57.070648 638277.6875 74.024353 648568.8125 78.047081 43134.46875 88.039711 1852860.125 91.054558 866194.5625 91.060013 56183.539062 92.54731 87003.773438 92.553307 151640.921875 105.070084 3068877.5 116.034279 1187240.375 117.069817 557055.4375 118.077507 409281.5625 119.067429 52675.558594 119.085503 7320964.0 127.685493 47891.609375 133.100952 102971.46875 134.044525 7721645.5 161.10405 396396.625 161.13208 62669092.0 161.153732 336599.90625 161.160187 383674.78125 161.183975 84095.046875 190.549362 46252.589844 216.137711 109750.03125 219.079453 48167.910156 276.157898 132228.25 304.153656 206674.4375 322.163513 143927.75 337.432434 49363.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016288842 PEPMASS=344.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C17H23NO5/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)18-14(17(22)23)9-15(19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=JVVIRHUMGDELPC-IAXJKZSUSA-N PUBMED=Ibuprofen_AA.mzML:scan:1975 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288842 SCANS=8877 50.096699 1289.839966 57.704689 1405.119995 58.13028 1345.400024 64.124184 1258.27002 67.431923 1379.640015 70.302048 1300.76001 74.904266 1253.25 79.51429 1307.25 80.088982 1285.709961 91.740646 1452.5 92.549133 4440.27002 105.069382 1897.540039 105.622482 1474.709961 110.071312 13797.55957 119.085083 3285.830078 120.479652 1403.859985 141.37706 2002.859985 156.026306 120365.4375 156.076279 10633.929688 161.13205 15114.139648 229.119537 19134.830078 254.151138 3185.090088 298.19043 2917.070068 326.136078 5708.049805 344.145782 329326.59375 344.178375 8042.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016288844 PEPMASS=320.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-6-13(4)17(19(22)23)20-18(21)14(5)16-9-7-15(8-10-16)11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3,(H,20,21)(H,22,23)/t13-,14?,17-/m0/s1 INCHIAUX=MUUJTZOPRIRGHO-PYCCJBKGSA-N PUBMED=Ibuprofen_AA.mzML:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288844 SCANS=8878 54.376991 481242.09375 57.070641 5704133.0 60.412601 401834.4375 69.07058 4088155.75 79.054962 681666.875 86.096878 125764888.0 91.054558 9155085.0 92.5504 5052776.0 93.07003 579765.375 100.487183 517946.5625 103.054543 626009.8125 105.070084 32455932.0 117.069946 5465616.0 118.077682 4657144.0 119.076729 1382021.75 119.085541 78641704.0 132.101685 80230080.0 133.10144 1054252.875 136.75264 532225.375 159.217072 528934.5 160.26828 509727.6875 161.088486 564378.5 161.104111 4147348.0 161.132126 605266432.0 161.153854 2434518.75 161.160294 3924307.75 161.190994 802701.375 205.14827 579370.5 274.215668 17259406.0 302.210876 783645.75 302.408203 552647.0625 320.219604 2711448.5 END IONS BEGIN IONS TITLE=CCMSLIB00016288846 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-6-13(4)17(19(22)23)20-18(21)14(5)16-9-7-15(8-10-16)11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3,(H,20,21)(H,22,23)/t13-,14?,17-/m0/s1 INCHIAUX=MUUJTZOPRIRGHO-PYCCJBKGSA-N PUBMED=Ibuprofen_AA.mzML:scan:3677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288846 SCANS=8879 57.07053 1574.98999 60.662109 1313.550049 66.684952 1143.579956 76.606873 1058.949951 79.540451 1113.130005 86.09687 40658.679688 89.959572 1249.119995 91.054527 4109.490234 92.551941 4587.689941 103.280052 1269.199951 105.07019 13096.990234 118.077202 2137.780029 119.085403 26281.25 119.093292 2173.540039 132.101715 27159.009766 141.396667 1341.819946 161.132111 220263.609375 274.21701 7004.279785 284.205933 1636.719971 304.196533 1828.930054 307.990356 1425.97998 320.221649 1943.880005 320.253265 7224.700195 338.062927 1568.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016288848 PEPMASS=342.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-6-13(4)17(19(22)23)20-18(21)14(5)16-9-7-15(8-10-16)11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3,(H,20,21)(H,22,23)/t13-,14?,17-/m0/s1 INCHIAUX=MUUJTZOPRIRGHO-PYCCJBKGSA-N PUBMED=Ibuprofen_AA.mzML:scan:2974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288848 SCANS=8880 52.97319 21358.169922 59.786942 21825.130859 60.055 21137.519531 62.204288 20959.330078 85.549408 41195.140625 86.984596 21765.630859 92.547867 129912.507812 92.554314 70565.34375 108.078621 82864.851562 123.577026 22426.730469 154.083359 178914.828125 218.419113 27822.949219 229.11937 2347356.25 296.197632 67741.28125 342.203003 10094452.0 357.540985 25044.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016288850 PEPMASS=393.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C24H28N2O3/c1-15(2)12-17-8-10-18(11-9-17)16(3)23(27)26-22(24(28)29)13-19-14-25-21-7-5-4-6-20(19)21/h4-11,14-16,22,25H,12-13H2,1-3H3,(H,26,27)(H,28,29)/t16?,22-/m0/s1 INCHIAUX=WZCPSIQOIRQJES-XLDIYJRPSA-N PUBMED=Ibuprofen_AA.mzML:scan:2964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288850 SCANS=8881 53.954121 400961.8125 56.819592 477632.875 57.070549 5271579.0 64.706123 464566.84375 66.842796 484164.78125 72.596832 484436.9375 91.054527 6859873.5 92.548622 4617205.5 92.55497 1370101.625 103.054131 852375.4375 105.070084 28299680.0 105.0755 521219.09375 115.054482 2286862.75 117.057327 1204792.625 117.069862 5246819.0 118.06517 12339686.0 118.077362 3265343.0 119.085518 67715032.0 119.103523 637139.5625 130.057129 454442.09375 130.064911 22885290.0 132.080658 20297494.0 132.088425 355579.125 133.100922 997528.4375 142.064941 5578955.0 143.072617 1876696.625 144.080505 13525447.0 146.059723 70705760.0 155.061172 606013.6875 159.091324 118649096.0 160.074829 3041969.75 161.104187 2471433.0 161.132111 423642272.0 161.160309 2996158.0 169.075119 996522.875 170.059662 11090793.0 181.118011 584788.875 187.086197 3925131.5 188.07019 217710096.0 205.096725 55941524.0 205.116592 1423751.0 206.153778 2183582.0 216.137802 4215281.0 222.072372 654440.8125 246.147919 983821.4375 256.385925 645634.8125 303.659088 551805.8125 347.210876 26601738.0 375.205109 2351967.25 376.1875 1378364.875 393.216003 1050717.25 END IONS BEGIN IONS TITLE=CCMSLIB00016288852 PEPMASS=415.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C24H28N2O3/c1-15(2)12-17-8-10-18(11-9-17)16(3)23(27)26-22(24(28)29)13-19-14-25-21-7-5-4-6-20(19)21/h4-11,14-16,22,25H,12-13H2,1-3H3,(H,26,27)(H,28,29)/t16?,22-/m0/s1 INCHIAUX=WZCPSIQOIRQJES-XLDIYJRPSA-N PUBMED=Ibuprofen_AA.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288852 SCANS=8882 54.120331 17173.400391 71.534431 17414.630859 74.413307 18013.619141 77.961098 19081.859375 85.131241 19441.150391 87.479912 18161.519531 92.55294 77117.976562 96.00563 48134.148438 99.142372 17354.480469 102.346542 18339.490234 103.797997 45632.898438 119.085541 381158.34375 128.263641 17485.070312 128.597717 17951.939453 133.06459 29454.230469 159.091324 54116.46875 181.05658 37100.449219 181.073166 1305027.5 182.057541 128329.398438 191.61615 19092.140625 210.051941 163048.6875 227.078354 672899.375 227.100739 39769.140625 229.100845 27412.310547 229.119247 1238209.75 229.142242 41692.449219 292.526276 23089.289062 344.518311 21163.929688 369.192139 46879.898438 397.187225 41888.519531 415.197906 9783918.0 415.312103 63290.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016288854 PEPMASS=335.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-15(18(23)24)8-9-16(19)21/h4-7,11-12,15H,8-10H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t12?,15-/m0/s1 INCHIAUX=VMUQNJFSAHZWCH-CVRLYYSRSA-N PUBMED=Ibuprofen_AA.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288854 SCANS=8883 56.050308 220269.34375 57.070591 931124.25 77.746063 108770.171875 83.060837 3033744.5 84.039688 256784.59375 84.044853 7202963.0 84.050049 217313.359375 89.986847 97025.476562 91.05452 1134048.75 92.547562 268326.1875 92.553543 265535.28125 101.064888 160350.359375 101.071129 2100093.25 102.055267 489721.40625 103.054199 120673.28125 105.062927 194012.53125 105.070068 4481671.0 107.164169 143030.34375 117.069809 620862.5625 118.077568 470905.71875 119.085518 10658065.0 129.065689 11634938.0 129.075699 241945.859375 130.049683 22712866.0 133.100815 180370.0625 147.07608 11501802.0 150.091446 186168.875 161.103973 619232.1875 161.132095 89955872.0 161.153793 479823.6875 161.160233 536420.0625 161.167419 186133.625 162.135788 124048.132812 178.238022 115606.859375 206.153519 8333332.5 206.168076 187380.703125 235.479462 111056.34375 237.02327 131853.703125 272.165009 132653.78125 290.17215 111974.460938 317.185455 264718.5 335.195099 382517.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016288856 PEPMASS=335.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-15(18(23)24)8-9-16(19)21/h4-7,11-12,15H,8-10H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t12?,15-/m0/s1 INCHIAUX=VMUQNJFSAHZWCH-CVRLYYSRSA-N PUBMED=Ibuprofen_AA.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288856 SCANS=8884 55.055019 2681.820068 56.050301 18044.5 57.07066 117418.929688 83.060852 407595.4375 84.044853 864936.125 84.055237 4453.830078 84.081161 27242.580078 85.028679 14755.099609 91.048828 6118.939941 91.054573 150366.171875 92.548492 20807.830078 92.554771 8363.580078 93.070312 4420.189941 101.071136 248592.796875 102.055161 51615.171875 102.061127 3588.050049 103.054527 8569.379883 104.061989 3227.98999 105.070061 594417.4375 115.054749 4961.25 117.069893 96319.203125 117.077713 6510.779785 118.077507 71854.546875 119.067657 9730.740234 119.08551 1297516.5 119.102707 5511.879883 129.045685 9206.240234 129.065689 1294963.375 130.02919 17878.830078 130.049683 2526745.0 130.087509 6292.930176 131.085587 5493.390137 133.101196 24953.410156 147.07605 1299390.375 150.091476 28890.970703 161.072159 10624.129883 161.087936 12367.240234 161.096329 24560.759766 161.104095 68600.890625 161.10994 59683.449219 161.132111 9635504.0 161.153961 43113.289062 161.160141 58448.230469 161.168274 19698.890625 161.184464 10027.990234 161.198822 5716.950195 162.136536 7278.040039 206.114075 6243.75 206.153458 895188.5625 212.464508 3924.719971 227.142715 5500.720215 272.163513 12260.469727 272.198822 9224.269531 289.190674 5937.060059 290.173157 6950.120117 317.184662 26800.580078 318.16983 7815.169922 335.194702 41078.328125 335.232239 11560.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016288858 PEPMASS=357.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-15(18(23)24)8-9-16(19)21/h4-7,11-12,15H,8-10H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t12?,15-/m0/s1 INCHIAUX=VMUQNJFSAHZWCH-CVRLYYSRSA-N PUBMED=Ibuprofen_AA.mzML:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288858 SCANS=8885 50.682869 5718.319824 65.202179 5734.02002 75.159538 6237.859863 81.96032 7156.72998 89.293297 12520.339844 92.551193 32491.710938 119.086021 7099.439941 121.12719 7401.290039 123.043709 15228.519531 123.052773 280279.625 124.036827 38889.171875 124.044609 6847.370117 151.047501 257552.71875 152.031525 294977.59375 153.015945 11479.160156 161.131607 10288.219727 169.057907 302408.1875 189.59053 8234.990234 196.545456 8388.160156 210.125 12453.580078 214.394455 6789.740234 229.119247 78296.90625 265.014648 7297.52002 266.350983 8339.870117 288.814697 8000.890137 296.163391 10291.209961 311.171539 40860.351562 312.156097 168536.265625 314.045349 7495.850098 339.167511 22428.429688 340.107544 8676.549805 340.150787 432253.1875 357.086395 18776.460938 357.177307 3031241.5 370.069489 8033.399902 371.240906 8531.860352 END IONS BEGIN IONS TITLE=CCMSLIB00016288861 PEPMASS=357.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-15(18(23)24)8-9-16(19)21/h4-7,11-12,15H,8-10H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t12?,15-/m0/s1 INCHIAUX=VMUQNJFSAHZWCH-CVRLYYSRSA-N PUBMED=Ibuprofen_AA.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288861 SCANS=8886 52.675701 9304.139648 56.714931 7232.0 61.103901 7747.350098 75.316628 7552.040039 84.342979 9418.129883 89.293152 11118.0 92.426262 8921.759766 92.549454 22139.990234 92.554489 8711.980469 100.922272 7872.350098 101.903717 9220.730469 105.446228 9360.330078 109.026199 9412.629883 111.275398 10070.679688 112.528412 8916.980469 114.965233 9590.730469 121.43885 10055.019531 123.052811 283986.125 124.037071 45433.75 125.020844 10804.69043 151.035614 20425.119141 151.047394 309767.375 152.031509 381784.53125 153.015411 24287.25 161.132156 14415.209961 169.057877 351778.4375 192.15152 9494.269531 210.208801 8637.780273 229.119583 89360.273438 242.493378 9132.820312 311.172424 41032.121094 312.127716 7962.439941 312.155823 225611.0 339.166473 35002.789062 340.150818 543459.6875 340.193604 13836.580078 357.086365 23867.890625 357.177307 3815154.75 END IONS BEGIN IONS TITLE=CCMSLIB00016288863 PEPMASS=306.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-11(2)10-14-6-8-15(9-7-14)13(5)17(20)19-16(12(3)4)18(21)22/h6-9,11-13,16H,10H2,1-5H3,(H,19,20)(H,21,22)/t13?,16-/m0/s1 INCHIAUX=WXHZLGIHWCLJDC-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288863 SCANS=8887 55.055099 3014959.75 55.057251 372361.59375 57.07066 6986962.5 59.213661 369847.53125 67.945587 454686.625 69.33757 380302.84375 72.081413 71798320.0 79.054863 557367.125 82.441277 411324.9375 91.054527 7211363.0 92.548492 3178977.5 92.554909 1259793.875 105.062927 1195528.5 105.070084 29426988.0 117.070091 5121154.0 118.078163 3513637.0 118.086227 58296380.0 119.079163 1373057.75 119.085533 68924728.0 133.101334 1531938.375 161.095932 1641620.5 161.104553 3924129.0 161.132126 591531264.0 161.153946 1681876.75 161.16037 3831903.5 161.168442 1305006.5 161.184174 1082890.0 193.17337 543231.3125 200.375778 476559.65625 257.75882 540403.5 260.173279 931554.3125 260.200104 14992878.0 281.142456 656320.5625 288.194916 770252.4375 306.205292 3232384.75 323.981415 552845.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288864 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-11(2)10-14-6-8-15(9-7-14)13(5)17(20)19-16(12(3)4)18(21)22/h6-9,11-13,16H,10H2,1-5H3,(H,19,20)(H,21,22)/t13?,16-/m0/s1 INCHIAUX=WXHZLGIHWCLJDC-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288864 SCANS=8888 55.055031 6756.72998 56.050228 14752.709961 57.07061 33968.410156 82.065514 5777.779785 83.049606 6966.939941 91.054543 36215.429688 91.357491 2655.669922 92.547241 3811.409912 92.553307 7232.72998 100.062233 13639.450195 100.065033 8795.990234 100.075974 1781831.0 100.0868 9846.0 100.089577 11350.589844 101.059883 75572.507812 104.062302 3705.659912 105.070091 155072.640625 117.07003 17578.759766 118.077881 16841.050781 118.086166 186570.96875 118.094902 5486.27002 119.085533 371288.28125 133.100967 5557.600098 161.103882 16008.169922 161.132111 2380465.75 161.153778 11881.0 161.160187 13620.959961 172.69278 3019.439941 175.639954 2633.850098 306.205353 61968.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016288867 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-11(2)10-14-6-8-15(9-7-14)13(5)17(20)19-16(12(3)4)18(21)22/h6-9,11-13,16H,10H2,1-5H3,(H,19,20)(H,21,22)/t13?,16-/m0/s1 INCHIAUX=WXHZLGIHWCLJDC-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:3760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288867 SCANS=8889 54.482571 1208.670044 72.08149 12394.879883 91.054863 2113.149902 92.549896 3745.570068 105.069939 5174.990234 118.086121 10582.290039 119.085503 12907.259766 161.132141 110019.890625 236.835861 1497.310059 239.954102 1553.22998 259.600525 1332.670044 260.199249 3447.040039 306.28833 2920.379883 320.72226 1354.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016288869 PEPMASS=328.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-valine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-11(2)10-14-6-8-15(9-7-14)13(5)17(20)19-16(12(3)4)18(21)22/h6-9,11-13,16H,10H2,1-5H3,(H,19,20)(H,21,22)/t13?,16-/m0/s1 INCHIAUX=WXHZLGIHWCLJDC-VYIIXAMBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288869 SCANS=8890 50.71748 15892.820312 51.549389 15542.280273 58.685299 16257.070312 69.702293 19844.380859 71.373993 18612.609375 79.127029 19073.589844 82.045753 49114.621094 85.10067 17790.339844 92.551018 70590.953125 94.062752 36292.558594 124.73262 23325.550781 140.06778 161940.90625 229.119293 2110753.25 282.181702 87114.929688 292.034088 20660.910156 319.780396 21226.550781 328.107422 60096.480469 328.187256 9348888.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288871 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-histidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1c[nH]cn1)C(O)=O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=Ibuprofen_AA.mzML:scan:206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288871 SCANS=8891 50.385849 1644.51001 54.032551 2268.110107 54.034859 9393.169922 55.042648 2474.310059 56.05022 27099.390625 58.065708 2787.159912 60.651482 1970.920044 67.04245 2510.850098 68.037918 3071.719971 68.050179 32003.490234 74.024307 2097.889893 78.290627 2077.590088 81.045143 49882.96875 82.052994 207294.71875 83.060852 714557.5625 83.064697 11828.660156 84.908089 2342.25 86.096703 7847.169922 92.549728 3059.889893 93.04509 588997.9375 95.060677 732887.375 95.065422 12376.769531 105.073158 8163.370117 110.041817 16471.230469 110.046768 13781.900391 110.050812 21979.669922 110.055618 80700.570312 110.058792 68633.148438 110.071373 11792072.0 110.083908 73384.46875 110.087128 90856.5 110.09153 35646.269531 110.096283 14737.889648 110.100761 2854.050049 110.10527 14135.049805 111.055313 76156.007812 112.087334 14889.349609 121.040283 3042.209961 138.065506 30126.560547 139.049316 21285.650391 156.026184 17371.480469 156.049118 17087.779297 156.076431 2414905.75 156.103226 16460.849609 156.1492 9124.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016288873 PEPMASS=178.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-histidine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1c[nH]cn1)C(O)=O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=Ibuprofen_AA.mzML:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288873 SCANS=8892 62.982449 66389.65625 62.98727 1288.280029 63.660679 954.76001 71.263672 1054.219971 76.313957 1037.790039 76.53463 1180.060059 88.997673 7526.580078 92.547867 1806.709961 92.552933 2782.899902 93.149948 1072.459961 96.005463 2394.719971 105.042023 2708.669922 116.008614 1422.959961 116.992287 9934.990234 117.987541 20278.429688 118.97184 1995.359985 120.002831 3991.879883 132.002853 2835.550049 132.052963 1186.859985 132.986877 13354.139648 133.036942 68817.84375 134.068237 3681.310059 141.98909 1261.920044 142.990356 2240.780029 159.997421 4880.669922 160.0177 7398.810059 160.047684 4701.209961 160.967789 2861.850098 160.981689 94719.453125 161.001541 16715.099609 161.031662 2266.320068 178.00824 157454.46875 178.026627 29288.710938 178.058228 439264.9375 178.125366 1213.530029 178.992172 5186.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016288875 PEPMASS=150.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-methionine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](N)C(O)=O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=Ibuprofen_AA.mzML:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288875 SCANS=8893 53.039459 1897.430054 56.04454 7138.580078 56.045849 3990.429932 56.050289 1122614.875 56.055931 7937.240234 56.057579 2817.409912 57.034309 4036.429932 58.9958 5773.459961 61.011398 747792.0 61.017841 4894.810059 62.982449 75595.992188 62.985741 4091.790039 64.032639 1781.469971 68.631317 1734.560059 74.024261 126463.117188 74.060654 153694.515625 74.096786 4789.970215 74.990463 10776.219727 75.026848 16293.629883 76.009247 1761.699951 77.006248 8361.929688 84.039597 2061.899902 84.04483 57265.320312 85.010933 11695.410156 85.028839 67387.296875 86.049057 5978.569824 86.096893 12490.019531 87.026718 297322.75 87.84729 2037.589966 89.042419 8958.230469 91.021561 7819.0 92.551483 4030.320068 96.509682 1742.959961 100.874901 2012.310059 102.055206 747142.4375 103.039146 2230.340088 104.02639 2818.97998 104.034248 7741.910156 104.038643 18340.800781 104.041527 16155.459961 104.053062 2602032.0 104.064598 9234.94043 104.067657 19127.130859 105.00074 28991.070312 105.037033 52067.890625 115.021393 8574.629883 120.003166 190144.515625 132.053925 4525.350098 133.010818 15032.200195 133.03157 2136329.0 133.047699 8511.969727 133.052689 15863.389648 150.013504 154702.546875 150.057983 406218.09375 150.10408 44321.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016288877 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccc(O)cc1)C(O)=O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2628 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288877 SCANS=8894 62.102638 1063.880005 69.457809 960.109985 74.871468 1115.329956 78.75853 1003.440002 79.056419 1228.839966 80.506149 1032.189941 82.323517 1032.140015 91.054611 18841.339844 92.549637 11140.160156 95.049294 8669.120117 103.054352 1310.77002 107.0495 1383.900024 109.064537 1245.969971 109.148087 1148.22998 118.065178 1605.719971 119.040749 2076.52002 119.049088 35739.101562 123.034683 1743.77002 123.043968 51547.75 136.075394 134272.421875 136.083878 2344.439941 147.04361 21227.669922 165.054184 48414.878906 165.068115 1790.130005 178.603683 1161.0 182.080276 6185.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016288879 PEPMASS=182.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccc(O)cc1)C(O)=O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=Ibuprofen_AA.mzML:scan:2689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288879 SCANS=8895 88.793663 1353.150024 91.054611 12550.849609 92.549667 2518.909912 95.049629 6989.419922 117.897346 1080.079956 119.049141 26066.539062 123.044006 35908.800781 136.075424 89793.59375 136.086151 2449.540039 147.043732 15701.719727 156.750305 1236.75 165.041 2308.469971 165.054321 36250.28125 182.080017 6392.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016288881 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccc(O)cc1)C(O)=O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=Ibuprofen_AA.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288881 SCANS=8896 51.024078 8256.490234 60.265949 6055.069824 65.039436 15605.80957 77.039291 19648.269531 78.186127 5793.540039 80.994331 5572.540039 83.060852 10101.120117 90.227203 6718.100098 91.042847 8654.55957 91.054588 1499209.375 92.551666 16392.800781 93.044884 7391.540039 93.070534 30812.640625 95.049461 693627.125 95.055977 7433.830078 103.054451 82057.828125 105.044998 8700.919922 107.049004 72205.132812 108.080803 12014.5 109.064697 87542.523438 110.07135 50685.140625 116.480843 5621.379883 118.064987 86348.492188 118.262337 6044.189941 119.031639 15527.120117 119.049118 2807797.75 121.064781 102899.726562 123.025398 26838.970703 123.043968 3897415.75 123.058777 24849.380859 123.062477 31346.640625 136.052795 94633.078125 136.058655 20483.759766 136.075409 9031108.0 136.092575 65117.410156 136.096893 69341.460938 136.102951 22109.410156 136.109116 13451.280273 137.059265 56921.910156 147.043671 1677595.5 165.05423 3924174.75 165.082626 29880.820312 182.080444 433117.40625 182.137222 11708.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016288883 PEPMASS=175.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-arginine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCNC(N)=N)C(O)=O INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=Ibuprofen_AA.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288883 SCANS=8897 50.379749 9260.830078 51.948898 9105.5 56.83374 10003.700195 60.056381 1930233.625 60.06274 13061.75 63.217331 9448.400391 66.674263 11161.320312 70.055527 15661.30957 70.057861 41282.5 70.065773 5888677.5 70.071892 25909.179688 70.073792 44682.199219 71.04982 90572.296875 72.081413 298133.40625 74.024261 12963.980469 79.932167 9108.919922 84.081291 15327.200195 84.458527 11104.330078 85.862259 9708.759766 88.075943 40607.851562 92.550583 27621.130859 95.060692 13902.339844 97.076202 87348.476562 98.060303 61905.710938 112.075859 97181.570312 112.087021 592619.1875 112.786568 12217.549805 113.071114 58258.800781 114.102608 144879.765625 115.086639 135798.484375 116.05394 20395.650391 116.070602 4198285.5 129.101974 49518.910156 130.09726 2055292.625 133.096558 34726.820312 140.081161 44083.589844 141.065109 54276.011719 150.316422 11954.019531 157.108093 311834.5 158.092026 1716220.375 159.075653 26448.570312 171.691742 11063.620117 175.087158 45761.910156 175.118546 7565364.0 175.12999 149023.75 175.142838 49855.691406 175.149826 48574.960938 175.159821 24353.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016288885 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-phenylalanine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccccc1)C(O)=O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=Ibuprofen_AA.mzML:scan:3002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288885 SCANS=8898 58.84177 1173.819946 79.054802 4065.100098 83.496964 980.309998 91.054642 3683.889893 92.551727 2052.25 93.070358 9091.469727 103.054413 50560.519531 107.04921 13002.169922 120.062737 4804.439941 120.080757 788558.6875 120.10347 1928.949951 124.087242 1942.790039 131.048828 22417.609375 149.059692 7226.580078 166.064728 1715.589966 166.085846 31802.640625 166.098663 2192.560059 166.12117 1589.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016288887 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-phenylalanine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccccc1)C(O)=O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=Ibuprofen_AA.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288887 SCANS=8899 51.023991 10358.080078 55.967159 6936.470215 77.038979 45860.910156 79.054733 148159.328125 91.054459 146741.984375 92.55027 17047.830078 93.070251 393330.53125 93.076408 10747.820312 95.049217 64574.460938 102.046631 11493.05957 103.054451 2040346.0 103.061913 11882.429688 105.069847 21698.039062 107.049294 575275.9375 118.064827 39337.878906 119.073341 31980.230469 120.042664 37331.070312 120.062889 169572.625 120.08078 30073726.0 120.094643 136700.46875 120.098938 220379.171875 120.103973 75794.757812 120.10894 40906.769531 120.114143 33266.378906 120.123352 13985.080078 120.220482 10622.509766 121.06488 25719.029297 131.04892 935720.75 148.074249 11361.360352 149.059525 349724.0 166.085922 1051246.25 END IONS BEGIN IONS TITLE=CCMSLIB00016288889 PEPMASS=188.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-phenylalanine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccccc1)C(O)=O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=Ibuprofen_AA.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288889 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288889 SCANS=8900 50.711479 1094.339966 52.788929 863.809998 52.893162 1110.72998 53.07317 950.02002 55.003262 875.0 55.34988 914.789978 56.05011 3578.409912 59.28368 1056.040039 62.024288 2542.129883 64.523323 1070.22998 70.029312 1442.27002 70.065559 1891.790039 71.013237 4579.97998 72.008453 1322.180054 74.024246 12804.019531 74.06044 4362.189941 79.231209 1266.369995 88.034477 2376.610107 88.039726 39101.980469 89.023613 2045.599976 90.055328 2092.310059 92.547569 2675.139893 92.553497 2712.169922 96.008163 2564.429932 98.06044 2743.929932 99.007957 12040.679688 100.039436 2395.530029 102.055206 1959.550049 111.080292 1575.910034 114.018387 4771.910156 116.062767 1997.47998 116.070648 29962.439453 129.102036 14986.150391 132.028763 4930.740234 142.049179 3395.330078 142.085617 2097.600098 144.102066 2259.590088 146.043533 2659.25 160.059982 22487.259766 160.662659 1168.839966 186.275436 1421.5 188.050934 2123.820068 188.067841 70980.742188 188.086121 1506.040039 188.128357 2889.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016288891 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=Ibuprofen_AA.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288891 SCANS=8901 58.39666 6214.209961 66.463493 6209.02002 74.024277 64639.039062 86.370209 6908.870117 88.299553 5626.52002 89.039093 9435.860352 91.054382 46399.199219 92.547783 7972.25 92.552582 9669.05957 103.054466 6584.870117 115.054153 150846.203125 116.062157 9346.110352 117.057266 80189.523438 117.069946 133128.609375 118.047783 16121.110352 118.065109 2318914.25 119.822006 6580.620117 127.05407 9474.870117 128.063004 8294.259766 130.064865 223577.046875 132.080566 751342.3125 142.064865 319074.375 142.076294 13080.679688 143.072647 386762.53125 143.084061 15234.870117 144.044174 63518.261719 144.056427 9088.969727 144.08049 1571331.375 145.064575 24967.859375 146.013901 8733.400391 146.035492 47565.0 146.041 36024.550781 146.059692 7381899.0 146.083893 47056.261719 155.059967 29755.810547 159.091248 898188.5 160.07518 149567.625 170.059586 654757.1875 170.074493 14245.400391 188.025391 18527.380859 188.03511 66027.90625 188.042023 54401.371094 188.070175 9027100.0 188.097992 42592.480469 188.105453 67570.25 188.115463 23033.730469 202.404953 7780.299805 205.096634 149539.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016288893 PEPMASS=227.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tryptophan (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=Ibuprofen_AA.mzML:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288893 SCANS=8902 57.52972 980.450012 60.881981 1121.689941 92.551773 3613.530029 96.005913 45608.640625 154.061447 1481.02002 182.057266 57173.890625 182.07373 2708.639893 187.861984 1213.72998 210.051895 64085.589844 227.078384 220337.34375 227.201157 5261.640137 END IONS BEGIN IONS TITLE=CCMSLIB00016288895 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=Carnitine_Ibuprfen.mzML:scan:241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288895 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288895 SCANS=8903 53.91312 115239.0 57.03426 1105081.25 57.474388 124752.71875 57.679859 124138.023438 58.066341 995599.875 59.074051 582019.75 60.081539 19946786.0 60.384979 126134.898438 76.37159 134016.46875 82.773758 131764.453125 85.028862 19627496.0 91.303741 123574.210938 92.551224 726047.0 102.086472 380751.5625 102.091568 20625660.0 103.024963 547517.25 103.028397 351074.125 103.039177 68133232.0 121.049538 360835.25 128.884659 145089.625 162.058731 287263.5 162.083893 1800358.875 162.112076 293869312.0 162.140747 1852285.625 162.14859 817521.5625 162.163757 345518.28125 162.175385 203131.75 162.178955 197165.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016288897 PEPMASS=184.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-N PUBMED=Carnitine_Ibuprfen.mzML:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288897 SCANS=8904 57.477959 3919.909912 58.0662 4777.77002 71.283043 4440.629883 92.550682 61774.050781 102.091591 47046.070312 121.49102 5343.640137 124.073578 4644.97998 125.001663 41387.558594 125.005577 25947.820312 125.020859 5447851.5 125.036041 37569.671875 125.039726 35881.21875 125.045433 14753.139648 125.061348 5787.129883 130.20993 5065.649902 143.031189 149385.109375 147.915527 4883.709961 166.047424 18962.960938 184.059921 15112.650391 184.09407 2038409.125 184.127777 14691.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016288899 PEPMASS=207.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(Cc1ccc(C(C(O)=O)C)cc1)C INCHI=InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) INCHIAUX=HEFNNWSXXWATRW-UHFFFAOYSA-N PUBMED=Carnitine_Ibuprfen.mzML:scan:3318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288899 SCANS=8905 51.661678 1180.699951 55.05481 3983.810059 55.835331 946.710022 57.070629 9981.509766 67.599586 1358.439941 69.644974 1191.699951 75.255203 1060.839966 79.055054 1164.27002 83.086014 20902.199219 91.054733 5770.160156 92.552971 4254.700195 105.070061 41222.039062 115.097527 1358.099976 117.069847 5093.290039 118.077538 3961.300049 119.08551 54706.539062 119.091797 1136.72998 119.094231 1871.099976 125.107246 40123.050781 125.120903 1480.140015 131.143616 1122.109985 133.101196 2503.98999 133.975006 1200.680054 161.132095 423063.59375 161.159409 2159.47998 161.825455 1363.069946 192.150116 2751.679932 203.791229 1437.48999 207.138962 2349.860107 207.173248 25069.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016288901 PEPMASS=207.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(Cc1ccc(C(C(O)=O)C)cc1)C INCHI=InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) INCHIAUX=HEFNNWSXXWATRW-UHFFFAOYSA-N PUBMED=Carnitine_Ibuprfen.mzML:scan:3177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288901 SCANS=8906 50.843288 1933.060059 51.758869 1553.47998 55.054939 4136.459961 57.07066 183487.34375 57.073071 1944.099976 69.070702 4870.009766 77.039291 5237.22998 79.054863 9841.490234 91.054588 168982.390625 91.059021 4464.459961 92.551193 3887.97998 93.070221 5771.709961 103.054352 14356.980469 104.061752 5477.220215 105.055496 6781.689941 105.070053 947934.3125 107.085732 2973.459961 109.064507 2697.179932 115.054802 3270.23999 117.062752 1771.290039 117.069847 104014.203125 118.077637 76853.976562 119.067757 9333.650391 119.07135 7250.470215 119.085503 1348477.375 119.099716 6769.359863 119.103104 9793.040039 131.085678 6471.459961 133.101059 34918.378906 151.075104 23949.990234 161.079681 9378.200195 161.104111 45781.300781 161.109985 40403.171875 161.132111 7641980.0 161.153625 38287.390625 161.160278 52349.570312 161.16806 21812.330078 161.176102 10428.450195 161.192139 8931.509766 173.43364 2531.649902 207.136337 6634.930176 207.173599 34003.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016288903 PEPMASS=224.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(Cc1ccc(C(C(O)=O)C)cc1)C INCHI=InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) INCHIAUX=HEFNNWSXXWATRW-UHFFFAOYSA-N PUBMED=Carnitine_Ibuprfen.mzML:scan:3103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288903 SCANS=8907 51.824348 958.590027 57.070518 1556.439941 81.748589 1257.52002 91.054359 2714.100098 92.190887 1216.209961 92.55072 9565.290039 96.937592 1302.25 105.070183 7831.240234 112.870117 1105.650024 113.963463 6345.97998 114.947937 1567.959961 116.309631 1676.569946 119.085609 9905.509766 130.270828 1244.109985 131.973892 6193.660156 132.958649 6463.609863 141.958054 3808.51001 153.959045 1226.540039 155.974106 14561.480469 156.981735 4609.609863 159.968552 7173.189941 161.132065 148079.390625 174.992645 2118.399902 177.894287 1322.699951 177.955948 11965.980469 193.003082 1267.449951 194.155716 1307.619995 200.82811 1275.109985 200.971664 11403.820312 207.137054 5422.040039 224.131348 1224.75 224.210907 2258.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016288905 PEPMASS=350.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(CC(OC(C(C)c1ccc(CC(C)C)cc1)=O)CC([O-])=O)C INCHI=InChI=1S/C20H31NO4/c1-14(2)11-16-7-9-17(10-8-16)15(3)20(24)25-18(12-19(22)23)13-21(4,5)6/h7-10,14-15,18H,11-13H2,1-6H3 INCHIAUX=MPGVGVONWHJWJT-UHFFFAOYSA-N PUBMED=Carnitine_Ibuprfen.mzML:scan:1652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288905 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288905 SCANS=8908 54.234509 3505.899902 57.034191 17956.980469 57.070709 14027.75 60.081551 100141.773438 73.203346 4083.27002 80.927467 4222.740234 81.683403 4051.929932 84.081322 9219.889648 85.018272 14649.919922 85.028893 2033582.625 85.039597 15948.320312 85.051613 4333.109863 87.556053 5405.379883 91.054649 7468.970215 92.547661 6963.399902 92.552551 5982.52002 105.069977 82116.53125 109.045326 4637.240234 117.070068 10019.080078 119.085388 93390.257812 119.09317 6310.790039 129.078415 13023.730469 144.101685 118654.132812 161.10495 13011.730469 161.121201 26016.259766 161.132126 1666758.875 192.371384 5009.930176 199.634674 5426.830078 207.137833 28112.0 212.459549 5684.209961 287.592316 4993.290039 291.158173 430657.59375 291.191772 9307.599609 350.143829 11520.230469 350.231598 1719250.375 END IONS BEGIN IONS TITLE=CCMSLIB00016288907 PEPMASS=177.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=serotonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCC1=CNC2=CC=C(C=C12)O INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N PUBMED=Hu_860.mzML:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288907 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288907 SCANS=8909 50.887051 17878.359375 60.252289 20549.929688 61.318451 17118.939453 70.317253 18355.839844 72.579887 20750.960938 115.054352 98528.953125 117.057716 36981.039062 118.065048 160222.484375 120.080917 24609.550781 132.044586 425221.03125 132.080887 655500.5 132.090622 16511.539062 142.065262 217247.03125 149.018829 23860.609375 160.075882 3587097.25 177.102432 535932.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288909 PEPMASS=177.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=serotonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCC1=CNC2=CC=C(C=C12)O INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N PUBMED=Hu_860.mzML:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288909 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288909 SCANS=8910 54.897308 13520.799805 69.925056 15031.299805 115.054207 95054.34375 117.057587 34531.078125 118.065163 162322.203125 132.044479 392480.78125 132.070908 38363.171875 132.080902 682770.9375 140.049606 21775.699219 142.065292 223113.65625 160.075836 3647552.25 177.102325 533387.25 END IONS BEGIN IONS TITLE=CCMSLIB00016288911 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=Hu_860.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288911 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288911 SCANS=8911 54.482811 12757.25 57.033909 18297.759766 65.703247 12056.0 67.644913 12749.730469 69.033867 15172.839844 71.531433 14749.549805 73.221291 16708.730469 77.248428 11764.370117 89.597321 15684.950195 109.232643 14437.179688 110.034637 35689.121094 128.045822 18662.900391 135.030472 139817.390625 152.031052 19450.089844 152.056854 2964149.75 153.040955 182529.34375 193.950287 17314.029297 263.249359 15063.160156 269.079315 15441.240234 291.119873 13431.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016288913 PEPMASS=152.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(N1)=NC(NC=N2)=C2C1=O INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=Hu_860.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288913 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288913 SCANS=8912 51.019421 15851.709961 55.02956 31108.570312 60.60619 18218.759766 61.424259 16984.960938 66.010063 17938.140625 66.564667 18385.390625 82.040268 25155.230469 106.887207 22284.710938 106.991997 50758.878906 107.049156 52626.789062 109.051071 106493.578125 110.027802 42039.300781 110.034981 683338.0 125.002609 33877.800781 128.045502 244358.015625 134.045883 87629.171875 135.030212 738567.3125 138.033066 25704.960938 147.054077 21554.310547 152.056839 6341070.0 152.08165 38165.03125 153.040802 1540217.375 154.024826 77048.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016288915 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tyrosine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccc(O)cc1)C(O)=O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=Hu_860.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288915 SCANS=8913 60.990471 78094.710938 62.38596 78350.820312 70.49649 78575.203125 71.04953 423127.0625 77.038986 86607.976562 91.04847 109331.117188 91.054352 4522681.5 92.255669 89813.140625 93.070107 119743.953125 95.049278 1744591.0 103.054192 284037.9375 107.049316 201067.25 109.064957 172762.03125 112.050537 899279.875 118.065361 197754.046875 119.040604 209158.96875 119.049301 5177233.5 121.065041 122718.429688 123.044159 6389668.0 123.05336 201344.828125 136.075851 12829227.0 141.163483 84271.671875 147.04425 2261384.75 165.054855 4041664.25 175.556229 84568.226562 182.081192 294679.71875 200.944717 105223.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016288917 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-phenylalanine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccccc1)C(O)=O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=Hu_860.mzML:scan:430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288917 SCANS=8914 61.374519 125275.992188 64.972488 127519.382812 79.054581 880854.375 85.365784 128117.382812 87.176514 161852.328125 91.054443 479154.09375 93.070038 1377546.625 95.049347 268718.625 103.05426 7012191.0 107.049294 1275022.0 120.063133 530887.5625 120.080887 71103328.0 120.094559 288478.8125 120.098907 504468.09375 123.627197 161514.578125 131.049255 1910230.125 132.077942 147610.546875 149.059692 268922.65625 158.306244 124889.59375 166.086548 1415642.375 169.4729 165464.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016288919 PEPMASS=334.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_spermidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCCNCCCN)cc1 INCHI=InChI=1S/C20H35N3O/c1-16(2)15-18-7-9-19(10-8-18)17(3)20(24)23-14-5-4-12-22-13-6-11-21/h7-10,16-17,22H,4-6,11-15,21H2,1-3H3,(H,23,24) INCHIAUX=DTLDMMUNFRHMLK-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288919 SCANS=8915 51.745861 10522.879883 53.12748 9708.200195 55.055141 11053.080078 57.070499 35731.21875 58.063629 11556.570312 58.065922 119322.28125 64.321892 9307.030273 69.625641 11427.990234 70.065559 22552.800781 72.077599 19350.669922 72.08139 338297.53125 75.0923 11896.269531 83.569878 11722.860352 84.081207 320547.4375 91.054398 43315.25 92.548653 38283.660156 103.665527 11335.0 105.070084 142758.078125 112.112167 904091.6875 117.069794 21389.449219 119.08548 325078.625 123.649193 12607.379883 129.138367 184985.828125 130.122498 32097.490234 136.510422 11621.570312 146.164627 60162.300781 161.132065 3831261.5 190.158432 178760.609375 206.153381 18702.269531 225.349518 11531.150391 245.200607 19488.730469 246.18457 220162.5625 253.08551 11964.219727 260.200134 1690388.0 263.210999 14515.610352 277.226715 197880.078125 285.135773 11994.450195 289.225983 25230.660156 317.257751 1580902.875 334.200928 43923.601562 334.220398 22577.089844 334.284149 5856325.0 334.366913 35683.308594 334.390869 15785.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016288922 PEPMASS=277.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_putrescine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCCN)cc1 INCHI=InChI=1S/C17H28N2O/c1-13(2)12-15-6-8-16(9-7-15)14(3)17(20)19-11-5-4-10-18/h6-9,13-14H,4-5,10-12,18H2,1-3H3,(H,19,20) INCHIAUX=UMOUXLCSVXFRAC-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288922 SCANS=8916 55.055191 9580.339844 57.070702 73231.320312 65.049042 9451.080078 69.30571 5100.279785 72.070763 5026.859863 72.081429 1347720.75 72.089607 8842.290039 74.096603 2617.439941 74.695732 2725.629883 77.039742 5225.600098 77.316902 2445.080078 89.107742 89239.4375 91.054581 82607.0 92.548233 13127.700195 93.070198 4368.509766 98.096687 3300.800049 103.054611 6610.040039 105.070099 362636.65625 117.069763 47703.71875 118.077606 34237.921875 119.085533 747898.0625 131.085846 3568.100098 133.101318 14416.400391 150.091293 23661.730469 161.071838 5052.720215 161.088135 9049.950195 161.096085 21100.949219 161.104324 46880.390625 161.110077 45620.03125 161.132156 7089972.5 161.153931 29183.519531 161.160263 46985.050781 161.184158 6758.799805 161.199936 3957.810059 190.158676 316599.09375 204.13884 4183.629883 206.153549 94772.34375 217.145828 3308.52002 218.154251 4412.540039 245.176636 3943.580078 246.184708 199025.8125 260.142609 22526.050781 260.200317 4127505.75 260.257812 24782.419922 270.910736 3291.629883 277.164734 11267.320312 277.226776 2034216.375 277.274963 10206.530273 277.289673 14309.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016288923 PEPMASS=365.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_serotonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1 INCHI=InChI=1S/C23H28N2O2/c1-15(2)12-17-4-6-18(7-5-17)16(3)23(27)24-11-10-19-14-25-22-9-8-20(26)13-21(19)22/h4-9,13-16,25-26H,10-12H2,1-3H3,(H,24,27) INCHIAUX=UJCVXWLSXCRHLZ-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:3126 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288923 SCANS=8917 51.114841 8173.450195 57.06834 6915.720215 57.07066 97107.796875 71.480507 8047.040039 77.039383 10979.490234 89.091026 8034.100098 91.054619 136206.65625 92.549988 62399.988281 94.541679 8089.140137 105.059486 10672.419922 105.070053 501569.03125 105.075882 6615.22998 115.054169 24369.25 117.05706 12437.839844 117.069992 68969.296875 118.065079 71207.382812 118.077568 53739.460938 119.08548 1085531.25 130.064728 119414.867188 131.060074 11987.870117 132.044037 240647.984375 132.080521 400827.15625 133.101151 12464.5 142.064911 80383.617188 159.091278 2294168.25 159.118439 13096.169922 160.047653 36501.53125 160.053223 26082.550781 160.075287 5071852.5 160.10257 34182.601562 161.104095 41476.878906 161.132034 7033754.0 161.160172 44821.800781 162.135559 11913.459961 177.070068 19581.699219 177.101776 3482783.75 179.151321 8360.219727 224.795166 8791.459961 296.879822 8612.360352 347.210846 133741.46875 355.116486 9986.330078 365.221161 786395.75 END IONS BEGIN IONS TITLE=CCMSLIB00016288926 PEPMASS=365.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_serotonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1 INCHI=InChI=1S/C23H28N2O2/c1-15(2)12-17-4-6-18(7-5-17)16(3)23(27)24-11-10-19-14-25-22-9-8-20(26)13-21(19)22/h4-9,13-16,25-26H,10-12H2,1-3H3,(H,24,27) INCHIAUX=UJCVXWLSXCRHLZ-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:2861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288926 SCANS=8918 56.02533 26408.419922 57.07061 384726.0625 57.172001 34431.109375 59.76067 28841.390625 65.469208 29061.210938 67.042038 46698.859375 69.695213 37664.839844 69.819702 33717.699219 77.039391 53515.460938 83.031952 35438.679688 84.486771 29393.119141 91.05452 699565.875 92.55088 278220.84375 100.144951 31311.140625 103.03727 36179.820312 103.054077 59388.550781 105.070038 2454236.5 115.054237 1445580.0 116.049667 54529.070312 117.057419 713113.0 117.069893 442644.40625 118.064842 87101.953125 118.077858 225405.875 119.085457 5166451.5 130.064743 107189.328125 131.048508 113273.273438 131.072571 58432.5 131.085999 51331.628906 132.080521 3049861.75 133.053574 77155.289062 133.064392 554430.5625 133.100998 73685.523438 134.059723 134397.65625 142.065048 597724.5625 143.07283 237913.3125 146.060211 93099.523438 148.075409 283595.53125 150.091141 74834.15625 159.067108 361438.28125 160.024597 68736.59375 160.032104 94542.28125 160.039795 195368.890625 160.047668 511444.78125 160.054016 492313.53125 160.065369 1540906.25 160.075272 73500112.0 160.097565 309738.3125 160.103073 518799.125 160.110657 147721.296875 161.063766 44431.039062 161.096619 436153.71875 161.103317 150473.203125 161.132004 27661514.0 174.091324 35559.820312 175.086151 89947.96875 177.101746 3017441.75 186.091125 63811.980469 188.906052 41178.429688 206.134872 37783.320312 206.153336 1307749.5 214.08519 44020.410156 232.16922 366407.90625 248.105484 69303.648438 290.115601 55891.101562 304.170013 66934.4375 305.176086 56064.488281 320.164978 46700.820312 320.200134 454211.90625 330.184906 63502.121094 336.193542 72017.328125 347.211456 50540.46875 348.194702 2502354.25 365.221039 2124670.75 END IONS BEGIN IONS TITLE=CCMSLIB00016288928 PEPMASS=349.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_tryptamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26) INCHIAUX=RQALFBAYWUEKQO-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:2993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288928 SCANS=8919 51.02383 554723.375 57.070648 4828421.0 66.253227 560716.5 91.054611 7161444.0 92.550667 3008373.5 96.68203 608137.4375 103.054497 1257438.75 105.070023 20649804.0 115.054123 2109306.75 117.057487 1086448.75 117.061043 889020.625 117.069893 21293312.0 118.065323 982780.9375 118.077477 1923076.25 119.07666 928085.1875 119.085487 51682196.0 119.09198 947068.25 127.054047 758601.875 128.049347 801300.0 132.080627 3769121.25 133.101456 762874.875 143.072678 11445373.0 144.050079 1503864.625 144.056793 5054013.5 144.061493 3428884.0 144.080475 769732480.0 144.099045 4371883.0 144.10408 5930134.5 144.110641 2250199.75 144.124252 975925.875 145.064255 4494273.0 150.091125 1491370.0 155.059387 2824421.0 161.095428 4459812.0 161.107056 37372456.0 161.13205 299902784.0 190.158768 786769.625 206.153442 21824072.0 232.111267 1088675.375 232.169312 2970865.0 289.179565 939555.0 290.190948 957224.9375 304.173004 703607.625 304.203583 2954129.25 317.177429 860524.1875 320.200012 1153685.125 332.159668 1319797.125 332.199677 27092912.0 349.226593 24659288.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288929 PEPMASS=334.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_spermidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(CCCN)CCCCN)cc1 INCHI=InChI=1S/C20H35N3O/c1-16(2)15-18-7-9-19(10-8-18)17(3)20(24)23(14-6-12-22)13-5-4-11-21/h7-10,16-17H,4-6,11-15,21-22H2,1-3H3 INCHIAUX=VWUDVUINRJFQHB-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288929 SCANS=8920 51.745861 10522.879883 53.12748 9708.200195 55.055141 11053.080078 57.070499 35731.21875 58.063629 11556.570312 58.065922 119322.28125 64.321892 9307.030273 69.625641 11427.990234 70.065559 22552.800781 72.077599 19350.669922 72.08139 338297.53125 75.0923 11896.269531 83.569878 11722.860352 84.081207 320547.4375 91.054398 43315.25 92.548653 38283.660156 103.665527 11335.0 105.070084 142758.078125 112.112167 904091.6875 117.069794 21389.449219 119.08548 325078.625 123.649193 12607.379883 129.138367 184985.828125 130.122498 32097.490234 136.510422 11621.570312 146.164627 60162.300781 161.132065 3831261.5 190.158432 178760.609375 206.153381 18702.269531 225.349518 11531.150391 245.200607 19488.730469 246.18457 220162.5625 253.08551 11964.219727 260.200134 1690388.0 263.210999 14515.610352 277.226715 197880.078125 285.135773 11994.450195 289.225983 25230.660156 317.257751 1580902.875 334.200928 43923.601562 334.220398 22577.089844 334.284149 5856325.0 334.366913 35683.308594 334.390869 15785.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016288931 PEPMASS=294.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_3-methylthio-1-propylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCCCNC(=O)C(C)c1ccc(CC(C)C)cc1 INCHI=InChI=1S/C17H27NOS/c1-13(2)12-15-6-8-16(9-7-15)14(3)17(19)18-10-5-11-20-4/h6-9,13-14H,5,10-12H2,1-4H3,(H,18,19) INCHIAUX=HVOYTUHIPBYRTR-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:2964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288931 SCANS=8921 55.05505 4332.47998 57.07066 35014.71875 61.011429 14099.700195 64.860909 1967.77002 67.054863 4699.370117 71.08593 2949.550049 77.039284 2574.97998 79.054573 5424.799805 81.070419 7818.120117 82.980682 2395.449951 89.042351 419488.0 91.054527 48940.101562 92.55191 11031.009766 93.070259 8043.509766 94.156723 2171.120117 95.08593 7663.02002 96.702682 2238.47998 99.080673 7308.990234 103.960167 2162.73999 105.070068 160417.796875 105.075493 3385.629883 106.068626 436861.5625 107.085449 5845.72998 109.101631 2808.97998 117.069633 19326.279297 118.077492 16676.240234 119.085487 357201.53125 120.080643 9549.110352 120.116219 2466.620117 121.101357 4938.049805 121.50573 2449.27002 125.095917 2634.929932 133.100983 13657.139648 135.11647 5298.439941 145.100784 4032.459961 147.116272 5351.220215 149.132584 2635.209961 151.111313 10137.919922 161.096786 5496.810059 161.103973 20532.419922 161.13208 2907085.0 161.15387 11561.25 161.160156 17746.439453 170.116394 3137.800049 175.147446 3681.929932 179.142868 11350.070312 190.159149 18031.849609 196.169113 2754.639893 246.184555 824813.5625 259.206207 3869.810059 266.189667 4693.569824 277.214905 16065.94043 294.187592 154896.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016288933 PEPMASS=340.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_guanine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)Nc2nc3[nH]cnc3c(=O)[nH]2)cc1 INCHI=InChI=1S/C18H21N5O2/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(24)22-18-21-15-14(17(25)23-18)19-9-20-15/h4-7,9-11H,8H2,1-3H3,(H3,19,20,21,22,23,24,25) INCHIAUX=WRRBMRZXDSBQKO-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:2589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288933 SCANS=8922 51.95108 1482.140015 53.95142 1271.109985 64.135468 1459.030029 64.44194 1747.209961 66.199638 1359.459961 70.285187 1518.26001 72.511261 1416.130005 84.081177 1634.920044 86.096649 5450.75 91.421471 1337.839966 92.549347 2978.919922 98.917557 1647.410034 102.270218 1618.790039 105.069977 5765.660156 110.034927 13465.360352 119.085403 8397.519531 128.045227 18032.990234 134.045731 1856.079956 135.029755 9271.040039 152.030273 6448.419922 152.056274 950482.375 153.040237 100188.882812 156.148972 3208.870117 161.131973 47174.980469 161.145081 2968.340088 162.135498 5729.419922 166.052032 1484.109985 199.934967 1505.949951 219.173523 2943.73999 233.082245 1665.25 246.183853 7832.77002 247.187714 3630.98999 340.179199 2060.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016288936 PEPMASS=291.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCC(N)=O)cc1 INCHI=InChI=1S/C17H26N2O2/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)19-10-4-5-16(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,18,20)(H,19,21) INCHIAUX=SLDOUZRMZRYVGK-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:1874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288936 SCANS=8923 50.433369 6776.359863 51.02396 7678.47998 54.66917 6518.450195 57.07066 155792.046875 62.313332 6130.700195 69.034103 23051.150391 69.070267 7003.180176 85.071136 20157.0 85.076477 771086.1875 85.081772 19018.740234 86.046547 20260.880859 86.049782 41959.238281 86.060493 6137122.5 86.069191 25552.080078 86.071472 42938.820312 86.096817 14026.240234 91.054604 185482.1875 92.552132 70169.179688 103.054123 10906.709961 103.086777 240025.9375 103.093742 12952.490234 104.062263 9481.839844 105.070084 828425.6875 117.070068 106238.289062 118.077507 78799.179688 119.079117 35600.660156 119.085503 1825119.25 131.085602 9558.860352 133.101044 34650.78125 157.732269 8845.860352 161.095917 39641.179688 161.104462 99480.828125 161.132111 14834327.0 161.153961 53108.390625 161.160507 102462.59375 161.176376 20472.640625 190.1586 25854.640625 206.152573 13123.509766 246.184555 937283.25 264.622864 7876.569824 274.179504 106834.117188 291.205719 291283.5625 291.241974 372275.25 291.266968 8719.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016288938 PEPMASS=291.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCC(N)=O)cc1 INCHI=InChI=1S/C17H26N2O2/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)19-10-4-5-16(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,18,20)(H,19,21) INCHIAUX=SLDOUZRMZRYVGK-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288938 SCANS=8924 52.813961 1276.660034 57.070599 3679.080078 58.029629 1378.22998 63.416401 1385.23999 68.900017 1226.869995 69.581573 1377.400024 70.87677 1286.109985 84.081146 1453.310059 85.076477 51080.910156 86.060493 44968.019531 86.091583 2134.209961 86.096863 52128.261719 91.054657 5160.540039 92.547813 4163.060059 92.553917 2278.02002 103.08683 26698.689453 103.122902 8838.730469 104.751793 1376.48999 105.069977 25015.929688 114.384918 1619.52002 117.069878 1955.790039 118.078056 1564.72998 119.085426 50186.351562 144.080887 2213.919922 161.132034 414069.78125 170.164886 2355.22998 181.523605 1587.540039 190.15863 6794.669922 200.348862 1544.560059 245.200256 5276.850098 246.184479 127311.296875 258.938232 1623.040039 263.211853 3092.070068 273.194611 14731.769531 274.215698 23855.439453 283.147003 1667.930054 291.206848 9413.540039 291.241852 127184.398438 291.26828 2054.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016288940 PEPMASS=536.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_adenosine 5'-monophosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C23H30N5O8P/c1-12(2)8-14-4-6-15(7-5-14)13(3)22(31)27-20-17-21(25-10-24-20)28(11-26-17)23-19(30)18(29)16(36-23)9-35-37(32,33)34/h4-7,10-13,16,18-19,23,29-30H,8-9H2,1-3H3,(H2,32,33,34)(H,24,25,27,31)/t13?,16-,18-,19-,23-/m1/s1 INCHIAUX=ZFZDMFBIEQLFJR-YTHBHVGVSA-N PUBMED=Ibuprofen_PA.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288940 SCANS=8925 53.898621 14781.900391 56.646439 13434.959961 57.070572 28567.730469 58.827179 13365.969727 64.6903 13743.650391 66.255203 14591.959961 72.859917 15618.280273 87.015984 19398.240234 92.550888 85160.882812 97.023804 15172.580078 97.028664 635321.6875 98.475403 15557.120117 101.131203 18287.910156 105.070068 111303.023438 117.069992 26386.369141 119.035278 73262.617188 119.085564 265409.46875 136.016037 27671.990234 136.027664 33708.210938 136.033676 57343.699219 136.039993 171026.984375 136.044235 151676.5 136.061493 22941140.0 136.078827 105229.460938 136.083344 169172.375 136.101547 26544.990234 137.045334 94264.273438 157.970764 16217.05957 161.132034 994464.0625 178.072464 25328.179688 184.041031 16402.5 250.093216 74291.203125 324.179718 30981.970703 348.069244 3972781.75 END IONS BEGIN IONS TITLE=CCMSLIB00016288942 PEPMASS=558.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_adenosine 5'-monophosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C23H30N5O8P/c1-12(2)8-14-4-6-15(7-5-14)13(3)22(31)27-20-17-21(25-10-24-20)28(11-26-17)23-19(30)18(29)16(36-23)9-35-37(32,33)34/h4-7,10-13,16,18-19,23,29-30H,8-9H2,1-3H3,(H2,32,33,34)(H,24,25,27,31)/t13?,16-,18-,19-,23-/m1/s1 INCHIAUX=ZFZDMFBIEQLFJR-YTHBHVGVSA-N PUBMED=Ibuprofen_PA.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288942 SCANS=8926 56.38089 1893.180054 56.844891 1863.469971 76.917397 2057.939941 92.553253 2721.620117 97.028664 27236.660156 119.010307 97520.898438 119.763237 1853.579956 120.952942 2403.040039 120.957062 3376.399902 120.966026 150206.78125 120.972366 2952.090088 120.974937 3692.01001 120.97908 3149.330078 136.061417 51034.640625 138.97612 3241.860107 158.043335 377266.46875 160.493439 2279.330078 161.131836 5653.490234 175.984207 5946.660156 176.054062 2503.120117 186.776855 2224.23999 216.986343 2926.310059 232.082169 4120.029785 234.997086 99107.296875 238.008789 2603.26001 246.280319 2064.540039 250.066147 4183.069824 250.092728 101484.96875 250.112198 2373.379883 253.007645 2586.439941 268.101959 5449.310059 272.075073 24888.689453 274.018921 2678.389893 277.264069 2524.219971 278.3078 2222.75 290.084686 4030.949951 309.084381 7354.97998 342.418091 2230.840088 370.051147 396504.0 388.048523 5862.049805 406.023926 2162.570068 END IONS BEGIN IONS TITLE=CCMSLIB00016288944 PEPMASS=292.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-aminobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCC(=O)O)cc1 INCHI=InChI=1S/C17H25NO3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)18-10-4-5-16(19)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,20) INCHIAUX=DZMKTRYENSXUMY-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288944 SCANS=8927 51.398411 8970.030273 57.07066 168176.84375 68.192741 11005.160156 69.034119 48561.53125 71.458214 9831.0 74.459763 10664.219727 86.049606 15066.69043 86.060493 3347507.25 87.044487 471078.4375 91.054543 188473.0 92.547974 15755.980469 92.552383 20051.419922 103.054329 11390.900391 104.062271 13041.139648 104.070793 1381487.25 105.070084 906533.9375 117.069878 122245.96875 118.077751 98763.34375 119.085503 2115603.0 124.379356 13154.540039 131.085632 12626.549805 133.100937 39877.789062 137.024506 11773.030273 148.047775 12959.860352 152.62175 12738.509766 161.088882 18737.230469 161.096695 32504.859375 161.104187 108621.101562 161.132111 15988420.0 161.15387 54198.261719 161.160263 102657.03125 162.135437 43689.441406 247.187943 46648.738281 267.582428 12345.349609 292.189758 523398.9375 292.222717 21896.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016288946 PEPMASS=310.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_phenylethylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccc2)cc1 INCHI=InChI=1S/C21H27NO/c1-16(2)15-19-9-11-20(12-10-19)17(3)21(23)22-14-13-18-7-5-4-6-8-18/h4-12,16-17H,13-15H2,1-3H3,(H,22,23) INCHIAUX=JEPJJTWGZBNJPF-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:3011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288946 SCANS=8928 51.023762 268132.125 53.039421 278735.4375 54.358181 246082.1875 56.555721 248052.40625 57.07069 5648721.0 63.02393 340391.5 65.020348 285228.03125 71.336311 247190.9375 77.039368 942363.0 77.552696 292201.5625 79.054764 7426220.0 79.301361 290235.4375 91.054573 6394996.0 92.550484 2732069.75 94.468513 369527.0 95.049637 1901518.375 103.054367 7196284.0 103.061012 335841.3125 105.046356 588889.125 105.05542 1836576.5 105.070068 233966816.0 105.088951 665856.9375 107.085617 494751.3125 115.054337 466125.375 117.069817 3173607.25 118.077393 2125669.0 119.08551 54636444.0 120.081032 491971.375 122.096359 109589056.0 131.085434 746010.4375 133.101135 1135851.875 148.111404 830982.6875 150.09137 711969.1875 161.080368 551576.1875 161.096832 1049258.125 161.10437 3531501.25 161.110168 3188600.75 161.132095 449093984.0 174.01123 323514.34375 190.1577 361053.3125 206.153427 1871964.25 254.153793 1348378.375 284.937408 347315.84375 310.140961 1040762.0 310.158447 958210.5 310.215515 170047328.0 310.28949 959243.5 END IONS BEGIN IONS TITLE=CCMSLIB00016288948 PEPMASS=291.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)CCCN)cc1 INCHI=InChI=1S/C17H26N2O2/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)19-16(20)5-4-10-18/h6-9,12-13H,4-5,10-11,18H2,1-3H3,(H,19,20,21) INCHIAUX=NCLDMJXKMYTNGS-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:1874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288948 SCANS=8929 50.433369 6776.359863 51.02396 7678.47998 54.66917 6518.450195 57.07066 155792.046875 62.313332 6130.700195 69.034103 23051.150391 69.070267 7003.180176 85.071136 20157.0 85.076477 771086.1875 85.081772 19018.740234 86.046547 20260.880859 86.049782 41959.238281 86.060493 6137122.5 86.069191 25552.080078 86.071472 42938.820312 86.096817 14026.240234 91.054604 185482.1875 92.552132 70169.179688 103.054123 10906.709961 103.086777 240025.9375 103.093742 12952.490234 104.062263 9481.839844 105.070084 828425.6875 117.070068 106238.289062 118.077507 78799.179688 119.079117 35600.660156 119.085503 1825119.25 131.085602 9558.860352 133.101044 34650.78125 157.732269 8845.860352 161.095917 39641.179688 161.104462 99480.828125 161.132111 14834327.0 161.153961 53108.390625 161.160507 102462.59375 161.176376 20472.640625 190.1586 25854.640625 206.152573 13123.509766 246.184555 937283.25 264.622864 7876.569824 274.179504 106834.117188 291.205719 291283.5625 291.241974 372275.25 291.266968 8719.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016288950 PEPMASS=291.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)CCCN)cc1 INCHI=InChI=1S/C17H26N2O2/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)19-16(20)5-4-10-18/h6-9,12-13H,4-5,10-11,18H2,1-3H3,(H,19,20,21) INCHIAUX=NCLDMJXKMYTNGS-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288950 SCANS=8930 52.813961 1276.660034 57.070599 3679.080078 58.029629 1378.22998 63.416401 1385.23999 68.900017 1226.869995 69.581573 1377.400024 70.87677 1286.109985 84.081146 1453.310059 85.076477 51080.910156 86.060493 44968.019531 86.091583 2134.209961 86.096863 52128.261719 91.054657 5160.540039 92.547813 4163.060059 92.553917 2278.02002 103.08683 26698.689453 103.122902 8838.730469 104.751793 1376.48999 105.069977 25015.929688 114.384918 1619.52002 117.069878 1955.790039 118.078056 1564.72998 119.085426 50186.351562 144.080887 2213.919922 161.132034 414069.78125 170.164886 2355.22998 181.523605 1587.540039 190.15863 6794.669922 200.348862 1544.560059 245.200256 5276.850098 246.184479 127311.296875 258.938232 1623.040039 263.211853 3092.070068 273.194611 14731.769531 274.215698 23855.439453 283.147003 1667.930054 291.206848 9413.540039 291.241852 127184.398438 291.26828 2054.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016288952 PEPMASS=334.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_spermidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCNCCCCN)cc1 INCHI=InChI=1S/C20H35N3O/c1-16(2)15-18-7-9-19(10-8-18)17(3)20(24)23-14-6-13-22-12-5-4-11-21/h7-10,16-17,22H,4-6,11-15,21H2,1-3H3,(H,23,24) INCHIAUX=OMLTVDUPIVMNJQ-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288952 SCANS=8931 51.745861 10522.879883 53.12748 9708.200195 55.055141 11053.080078 57.070499 35731.21875 58.063629 11556.570312 58.065922 119322.28125 64.321892 9307.030273 69.625641 11427.990234 70.065559 22552.800781 72.077599 19350.669922 72.08139 338297.53125 75.0923 11896.269531 83.569878 11722.860352 84.081207 320547.4375 91.054398 43315.25 92.548653 38283.660156 103.665527 11335.0 105.070084 142758.078125 112.112167 904091.6875 117.069794 21389.449219 119.08548 325078.625 123.649193 12607.379883 129.138367 184985.828125 130.122498 32097.490234 136.510422 11621.570312 146.164627 60162.300781 161.132065 3831261.5 190.158432 178760.609375 206.153381 18702.269531 225.349518 11531.150391 245.200607 19488.730469 246.18457 220162.5625 253.08551 11964.219727 260.200134 1690388.0 263.210999 14515.610352 277.226715 197880.078125 285.135773 11994.450195 289.225983 25230.660156 317.257751 1580902.875 334.200928 43923.601562 334.220398 22577.089844 334.284149 5856325.0 334.366913 35683.308594 334.390869 15785.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016288954 PEPMASS=276.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-methylbutylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)C(C)c1ccc(CC(C)C)cc1 INCHI=InChI=1S/C18H29NO/c1-6-14(4)12-19-18(20)15(5)17-9-7-16(8-10-17)11-13(2)3/h7-10,13-15H,6,11-12H2,1-5H3,(H,19,20) INCHIAUX=JFYMPEQKAALETH-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288954 SCANS=8932 55.055019 192355.921875 57.07066 3924565.25 60.500019 155190.34375 64.293037 188031.859375 67.132446 192400.53125 69.056549 622980.6875 71.086151 3656866.5 72.045013 245237.734375 81.933258 201885.296875 88.112503 16071409.0 88.116943 182859.671875 90.792389 187912.359375 91.054604 2645574.5 92.549469 1665881.5 105.070061 24745642.0 105.075523 361045.90625 107.08551 399400.375 113.579643 253212.671875 114.127983 2182408.75 117.070297 908371.5625 118.077637 711946.1875 119.076439 430147.71875 119.085487 20521066.0 119.094292 542698.875 132.080841 1226223.875 133.064713 992965.4375 133.101059 896280.3125 150.091049 12841218.0 161.103775 1309417.75 161.132095 225558576.0 161.15387 1316509.5 161.159958 1415277.375 188.142792 520915.6875 206.153473 21309210.0 206.174088 214153.296875 220.169067 8703539.0 256.315155 218403.3125 276.115143 438173.96875 276.15152 595426.25 276.168549 1719645.75 276.181549 1526130.5 276.231476 272637920.0 276.280304 1533206.5 276.293945 1796900.875 276.312592 656801.125 276.366333 315995.625 END IONS BEGIN IONS TITLE=CCMSLIB00016288956 PEPMASS=291.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_cadaverine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCCCN)cc1 INCHI=InChI=1S/C18H30N2O/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(21)20-12-6-4-5-11-19/h7-10,14-15H,4-6,11-13,19H2,1-3H3,(H,20,21) INCHIAUX=BQCCMBCLGNFLOS-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288956 SCANS=8933 50.769669 25900.429688 55.201439 26316.939453 57.070629 176613.4375 64.830162 26631.269531 69.070633 200878.109375 69.073662 35294.640625 69.140846 27401.269531 76.952011 32650.939453 79.383972 31202.679688 86.096832 6462692.5 91.054443 162965.59375 92.546013 53761.878906 92.552429 149453.28125 95.037712 37442.539062 103.123131 855598.8125 105.070023 907777.125 117.070267 86064.5625 118.077332 68961.796875 119.076599 58451.878906 119.085457 1992302.75 119.094162 51517.5 133.101135 58340.789062 161.071915 35895.871094 161.104141 139136.65625 161.132019 18618714.0 190.1586 579453.6875 194.087631 28961.919922 206.153595 138827.65625 246.184387 758598.0625 274.215515 3451978.0 291.242035 13337365.0 END IONS BEGIN IONS TITLE=CCMSLIB00016288958 PEPMASS=300.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_cytosine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)Nc2cc[nH]c(=O)n2)cc1 INCHI=InChI=1S/C17H21N3O2/c1-11(2)10-13-4-6-14(7-5-13)12(3)16(21)19-15-8-9-18-17(22)20-15/h4-9,11-12H,10H2,1-3H3,(H2,18,19,20,21,22) INCHIAUX=MUNALXPHHHGKLG-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:2402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288958 SCANS=8934 50.15736 10555.179688 56.277161 10415.530273 57.070629 196847.625 69.045303 23464.380859 70.765373 13924.259766 74.260384 12257.049805 75.521011 12133.870117 89.535187 12499.280273 91.054527 226193.125 92.548218 61370.101562 92.554314 32435.449219 95.024178 152217.859375 105.070023 890011.75 108.650917 13897.19043 112.020607 16282.540039 112.034462 71621.976562 112.037773 77873.140625 112.050613 12634666.0 112.06356 74731.390625 112.066803 109483.460938 113.034653 24001.519531 117.06974 147397.046875 118.077538 104409.257812 119.085457 2128628.75 133.101013 49556.921875 161.104141 73579.632812 161.132034 13613728.0 161.153839 59601.808594 161.160248 91343.15625 161.167145 26428.539062 250.992981 14255.389648 300.169586 622320.875 END IONS BEGIN IONS TITLE=CCMSLIB00016288960 PEPMASS=322.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_cytosine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)Nc2cc[nH]c(=O)n2)cc1 INCHI=InChI=1S/C17H21N3O2/c1-11(2)10-13-4-6-14(7-5-13)12(3)16(21)19-15-8-9-18-17(22)20-15/h4-9,11-12H,10H2,1-3H3,(H2,18,19,20,21,22) INCHIAUX=MUNALXPHHHGKLG-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:2362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288960 SCANS=8935 64.449242 4364.0 66.83477 5016.970215 80.536827 13578.769531 92.548729 17709.509766 110.833923 5131.410156 126.605766 4813.720215 134.032181 400464.90625 134.040497 4765.830078 146.585846 5283.549805 161.132523 5918.549805 162.135941 5985.990234 266.853912 5443.040039 322.072174 21731.869141 322.091064 16040.509766 322.151459 3319909.75 322.229248 23316.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016288962 PEPMASS=161.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tryptamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288962 SCANS=8936 51.023842 1767.040039 53.403149 1314.180054 63.023651 2160.709961 65.039192 1556.900024 77.039146 2382.27002 77.571404 2273.879883 79.054573 3669.76001 81.070602 1817.130005 83.061157 3400.199951 86.097008 2953.97998 89.039093 3718.820068 91.054558 12588.480469 91.586937 2079.659912 92.550049 6723.120117 94.199158 2140.899902 95.049042 2884.459961 103.054604 15696.849609 104.049789 3295.040039 105.069946 8644.070312 106.073242 5163.049805 107.086647 2560.719971 111.091942 5738.72998 115.054131 53718.78125 116.049767 5617.379883 116.061508 2620.100098 117.058029 22659.970703 117.069893 358307.375 117.076447 5248.330078 118.064934 14301.320312 119.085587 10650.269531 125.0951 3677.620117 127.054169 10296.219727 128.049667 14155.259766 128.061584 7951.609863 129.056564 5573.649902 132.080368 29434.089844 132.11348 2720.179932 134.059189 4119.410156 138.033203 4065.280029 142.06604 4271.180176 142.133133 4394.129883 143.072754 223962.5625 144.030106 8176.560059 144.035965 1816.560059 144.04332 9628.669922 144.05011 23290.970703 144.056793 68106.609375 144.061646 47168.191406 144.080475 9093524.0 144.099274 59377.429688 144.103958 64494.53125 144.111099 20157.970703 144.117783 12726.589844 144.124252 11829.669922 144.143616 2863.820068 145.064331 79920.726562 145.082245 3305.939941 146.060287 13595.629883 155.05986 81640.460938 155.072617 2610.780029 160.075745 4297.149902 161.106964 8097.779785 161.132553 11621.549805 170.165466 9492.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016288965 PEPMASS=284.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=Ibuprofen_PA.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288965 SCANS=8937 51.27319 1116.52002 70.453262 1340.630005 72.081146 1481.050049 79.426559 1443.569946 83.060532 2103.290039 84.081161 1533.199951 86.09655 4678.879883 92.548393 2501.530029 97.472099 1723.660034 109.05127 1891.939941 110.034927 12062.650391 111.091873 9671.910156 115.086693 1836.280029 121.064827 1896.77002 128.045395 14134.519531 129.102142 2335.800049 133.049438 2612.23999 134.045853 2987.850098 134.125092 1955.319946 135.029892 14464.820312 140.08139 1869.050049 140.105621 1634.060059 142.133636 3425.939941 152.030869 6659.490234 152.056351 1025522.0 152.076233 5197.640137 152.082047 6143.790039 153.040344 88515.34375 154.097229 2026.910034 154.134048 2338.209961 156.1492 2448.27002 168.1129 9899.740234 169.071136 1923.560059 170.165176 1812.73999 197.103851 2724.620117 213.207504 3787.409912 225.134445 5504.319824 225.17009 34995.53125 241.201385 6572.5 284.210571 1978.52002 284.244293 5348.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016288966 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=Ibuprofen_PA.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288966 SCANS=8938 55.018501 1591.900024 55.029919 1856.660034 57.034149 3557.72998 58.06583 2221.810059 64.927803 1394.27002 66.7603 1502.319946 69.033813 3018.080078 73.029099 3104.090088 78.578056 1575.800049 79.258743 1467.48999 80.231697 1484.790039 81.438751 1514.069946 84.081177 2482.77002 85.0289 4895.549805 86.096733 6942.339844 87.044502 1776.030029 92.551109 3325.300049 92.923607 1706.560059 97.039658 2577.429932 101.81826 1672.310059 109.051033 10556.339844 110.035027 43221.019531 111.091843 8484.150391 115.038887 4159.02002 115.086487 4306.470215 117.192757 1874.72998 128.04541 45492.460938 129.102493 2318.01001 133.049255 6636.649902 134.045807 7313.560059 134.307709 2047.939941 135.029953 60652.589844 136.013474 3656.129883 142.133636 4401.049805 143.117432 2475.52002 152.008469 3634.949951 152.023178 9996.830078 152.030914 22901.720703 152.056412 3776509.75 152.076309 15739.94043 152.082199 26077.080078 153.040359 336647.34375 154.024277 7597.959961 154.097107 6134.279785 154.133148 4274.459961 156.149094 8996.790039 168.11322 11254.19043 169.070526 1891.180054 169.096817 2885.679932 171.051682 2131.959961 197.102966 5396.529785 213.207199 4315.240234 225.134445 24287.279297 225.17009 62876.730469 239.185104 2096.77002 241.201141 9991.80957 284.208191 5176.009766 284.244019 11937.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016288968 PEPMASS=306.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=Ibuprofen_PA.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288968 SCANS=8939 54.578899 1189.329956 62.706501 1398.810059 66.298279 1174.069946 72.081146 3234.100098 74.500832 1419.900024 86.096748 1903.380005 92.547623 1250.109985 92.552498 3590.949951 105.070091 1744.449951 106.348824 1431.01001 111.091988 1624.939941 118.086227 3167.919922 119.085457 3838.320068 127.495453 1619.52002 129.100998 1548.390015 142.133331 3531.77002 161.131927 21674.679688 174.038269 479783.3125 204.797653 1541.52002 263.316956 1584.369995 306.080017 66001.34375 306.11557 3158.110107 306.289734 1896.880005 319.212891 1467.72998 319.503326 1528.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016288970 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosine 5'-monophosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=Ibuprofen_PA.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288970 SCANS=8940 50.461632 1324.810059 55.859459 1540.819946 56.310089 1194.920044 57.094002 1269.48999 58.784 1563.890015 63.198761 1278.339966 69.034073 3642.949951 71.508743 1455.410034 86.096588 1552.900024 92.549637 4409.180176 97.028717 65915.640625 97.035027 2209.800049 98.984291 2542.72998 119.035156 5537.569824 123.091423 4032.469971 136.033752 2860.800049 136.040009 9248.160156 136.04422 6871.779785 136.061539 1258017.0 136.078705 7205.910156 136.083176 9615.990234 137.045593 11269.55957 156.149704 2291.439941 170.164536 2058.23999 213.383392 1714.48999 236.837173 1854.709961 250.093491 5619.160156 277.668457 1635.949951 348.069458 22516.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016288972 PEPMASS=152.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(N1)=NC(NC=N2)=C2C1=O INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=Ibuprofen_PA.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288972 SCANS=8941 50.182899 989.0 61.85733 947.109985 64.001633 901.0 72.951591 1240.589966 82.040581 1753.02002 92.54718 1885.02002 92.553177 3968.600098 94.114853 1071.430054 99.512161 1970.439941 101.025223 2375.929932 106.004051 2421.870117 109.051079 10967.75 110.027397 2854.919922 110.035004 53266.328125 110.515167 1292.380005 119.036324 1482.189941 124.015213 1392.400024 128.045288 51468.371094 128.052628 910.460022 129.020172 3779.800049 134.045746 8440.879883 135.029831 31997.289062 144.847061 1149.160034 147.032623 1212.22998 147.852905 1127.780029 151.826447 1216.130005 152.03093 5996.779785 152.056335 949530.0 152.082092 5873.259766 152.089752 2401.909912 153.040298 299548.25 154.024536 7903.97998 171.051041 2280.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016288975 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-valine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-11(2)10-14-6-8-15(9-7-14)13(5)17(20)19-16(12(3)4)18(21)22/h6-9,11-13,16H,10H2,1-5H3,(H,19,20)(H,21,22)/t13?,16-/m0/s1 INCHIAUX=WXHZLGIHWCLJDC-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:2941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288975 SCANS=8942 55.055119 8969.219727 57.0681 2198.189941 57.070789 35054.601562 60.924252 1568.199951 65.257874 1572.880005 69.070877 11450.080078 72.077393 2797.530029 72.081573 151000.421875 72.084953 2827.340088 72.085678 5033.950195 73.065536 4700.75 73.207497 1518.300049 74.060623 3230.030029 74.686363 1839.73999 77.039757 1943.540039 79.055443 2529.429932 86.097099 24430.410156 87.13369 1867.849976 91.054787 47014.460938 92.548126 4023.25 92.553947 3949.629883 98.09668 5879.589844 99.100121 3362.810059 100.076118 3549.800049 100.11277 2128.719971 101.096642 29484.009766 103.055367 2789.709961 104.0625 2225.879883 105.07032 170967.484375 105.080467 2695.580078 106.073479 2543.26001 117.069962 30007.289062 118.0784 32778.171875 118.086487 482586.1875 118.122917 70974.953125 118.129341 1332.390015 119.085869 405810.21875 119.092331 6693.899902 120.083763 4526.27002 121.093117 2328.52002 129.070114 2283.469971 131.085907 4208.52002 133.101517 6128.620117 143.085724 2738.419922 143.849594 2252.51001 145.092117 3018.669922 159.117035 2488.959961 161.080536 3590.719971 161.104309 18184.230469 161.110596 14289.629883 161.132446 3237124.5 161.160522 21032.009766 161.192795 3782.72998 162.135803 29841.910156 163.13913 23837.039062 190.158905 8605.80957 201.09964 1993.209961 201.147263 2023.170044 202.151306 2281.219971 203.143127 3247.23999 215.166748 13908.740234 216.169617 18968.130859 217.173386 27545.669922 228.174255 2116.330078 232.169586 68029.96875 258.221405 138603.125 259.224884 81910.398438 260.165283 30809.160156 260.202393 34621.378906 260.228027 678750.5625 260.284912 4577.540039 261.093048 2424.110107 274.2164 41279.929688 288.194427 5758.660156 288.223999 4226.100098 306.205933 25888.050781 306.242096 55610.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016288977 PEPMASS=294.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_3-methylthio-1-propylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCCCNC(=O)C(C)c1ccc(CC(C)C)cc1 INCHI=InChI=1S/C17H27NOS/c1-13(2)12-15-6-8-16(9-7-15)14(3)17(19)18-10-5-11-20-4/h6-9,13-14H,5,10-12H2,1-4H3,(H,18,19) INCHIAUX=HVOYTUHIPBYRTR-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288977 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288977 SCANS=8943 57.07077 203578.0 61.011471 70489.90625 68.61055 21424.849609 87.450882 23789.429688 89.042557 2260893.5 89.047272 34568.878906 91.05484 226575.453125 92.549606 130375.390625 105.063347 46882.078125 105.07032 849720.4375 106.068901 2744689.5 106.074226 45880.628906 117.069923 104117.21875 118.07795 100559.671875 119.085823 2190700.5 119.092789 38743.679688 133.101395 52587.539062 138.036438 24164.710938 161.132431 18649168.0 161.160248 131415.421875 174.166504 23828.560547 190.158691 91528.992188 246.185059 4763399.5 264.187225 29091.509766 294.188568 1086963.75 END IONS BEGIN IONS TITLE=CCMSLIB00016288979 PEPMASS=354.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C22H27NO3/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(24)23-20(22(25)26)14-17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t16?,20-/m0/s1 INCHIAUX=DLGZLSXGUQFDHQ-FZCLLLDFSA-N PUBMED=Hu_699.mzML:scan:2943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288979 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288979 SCANS=8944 50.178829 70507.40625 53.176579 76505.539062 57.070808 687231.6875 91.054703 1066433.25 92.548523 543997.25 92.555092 307685.65625 93.070763 125390.46875 103.054619 565858.625 105.070312 3737044.5 107.049477 150666.28125 117.069839 495566.125 118.078087 525381.0625 119.085823 7940206.0 120.081047 23343274.0 121.242531 101343.09375 131.049133 390574.59375 133.101059 258655.484375 140.783463 104956.703125 149.059753 416589.34375 161.132462 62851180.0 161.160431 405615.875 166.086273 12847767.0 308.201141 546128.875 354.206848 189817.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016288981 PEPMASS=365.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_serotonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1 INCHI=InChI=1S/C23H28N2O2/c1-15(2)12-17-4-6-18(7-5-17)16(3)23(27)24-11-10-19-14-25-22-9-8-20(26)13-21(19)22/h4-9,13-16,25-26H,10-12H2,1-3H3,(H,24,27) INCHIAUX=UJCVXWLSXCRHLZ-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:2936 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288981 SCANS=8945 53.67168 6998.629883 55.583069 8172.310059 56.014179 6680.02002 57.068489 8960.160156 57.070839 95601.28125 58.074001 11626.55957 58.599091 9537.230469 68.056992 9457.019531 69.070641 76643.367188 70.07399 26698.109375 72.081291 14675.589844 86.060654 15157.009766 86.097137 59865.109375 87.100403 13702.780273 91.05481 111786.453125 92.058113 30082.310547 92.548897 31938.119141 102.055481 28241.359375 102.709282 9119.919922 105.07029 434106.53125 106.073624 184346.6875 107.077209 35500.128906 112.076027 162681.203125 113.079292 92508.15625 114.081413 15669.259766 115.054367 20694.640625 115.086983 21269.650391 116.090553 10952.429688 117.057747 17168.169922 117.070084 67190.15625 118.065308 36196.609375 118.078278 15438.740234 119.077003 21782.449219 119.085854 792992.375 119.094803 11091.709961 120.089157 289531.84375 120.095596 4857.069824 121.092293 100279.796875 129.102402 1078346.0 130.065338 184089.8125 130.085739 14595.910156 130.089066 14795.950195 130.106018 613198.625 131.089203 8343.379883 131.108322 157901.34375 132.044342 78128.726562 132.080887 262989.0625 132.09079 18469.130859 132.101944 32656.599609 133.101303 19121.679688 134.060349 12253.05957 142.065216 71554.007812 144.080841 124452.1875 148.075577 38884.949219 156.969254 10161.75 158.117783 17550.480469 159.091705 1339048.75 159.117142 50171.398438 160.075729 1657426.25 161.104324 37792.179688 161.132462 6191695.5 162.135803 3367010.25 162.163742 15173.519531 163.124512 18272.160156 163.139145 2045071.875 175.144516 57270.859375 176.146652 48141.46875 177.102234 712162.9375 177.149841 27119.189453 191.00972 9007.730469 206.154205 19350.029297 207.538452 10409.0 260.199738 12242.120117 261.203735 18588.789062 262.208191 23710.619141 272.164459 36082.351562 274.216248 25521.390625 276.176025 18701.910156 278.227478 10609.080078 279.232666 20760.240234 302.190002 50539.300781 304.210175 25042.359375 305.213867 80310.296875 317.221985 235557.1875 317.257782 16633.679688 318.225372 533574.875 319.152802 17590.130859 319.22821 2821921.5 320.222687 20839.449219 347.211243 329368.03125 365.222443 141753.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016288983 PEPMASS=365.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_serotonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1 INCHI=InChI=1S/C23H28N2O2/c1-15(2)12-17-4-6-18(7-5-17)16(3)23(27)24-11-10-19-14-25-22-9-8-20(26)13-21(19)22/h4-9,13-16,25-26H,10-12H2,1-3H3,(H,24,27) INCHIAUX=UJCVXWLSXCRHLZ-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288983 SCANS=8946 50.360851 16438.140625 52.254559 16163.049805 54.311241 16448.230469 57.070911 126173.21875 57.21059 14957.099609 57.22086 14364.919922 62.241589 19089.070312 91.05471 182596.21875 92.547073 43445.070312 92.553261 99674.4375 105.063492 32668.849609 105.070374 660822.8125 113.456268 18591.039062 115.054672 435722.6875 117.057678 170099.625 117.069817 117142.132812 118.077942 72821.09375 119.085777 1469632.75 119.092293 21332.509766 119.094879 21541.960938 130.066086 21522.890625 131.049026 25875.720703 132.080826 846828.125 133.064758 205199.671875 134.059921 39580.21875 141.771439 21657.410156 142.065231 196860.78125 143.072479 66144.117188 146.060654 28532.039062 147.116989 24482.240234 148.075623 84962.726562 159.067368 114912.40625 159.116714 35301.480469 160.016678 30003.210938 160.04007 58766.269531 160.048019 164522.4375 160.053513 117722.476562 160.075668 24478984.0 160.09761 153353.03125 160.103287 185133.78125 160.11879 36559.121094 161.097031 145366.34375 161.103439 44921.089844 161.132385 9487165.0 161.159821 61959.140625 162.13562 125768.523438 171.058731 20991.25 175.086777 36323.519531 176.091614 33635.960938 177.102173 1019013.875 186.091446 36381.410156 187.062912 27997.830078 206.153839 479584.625 232.169586 86815.203125 248.105576 40147.390625 253.171204 24026.630859 320.201508 185091.890625 324.192963 55206.78125 330.186188 25779.919922 347.211578 45631.488281 348.195618 816404.6875 365.221954 948293.8125 368.597412 21340.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016288985 PEPMASS=335.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-lysine (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N2O3/c1-13(2)12-15-7-9-16(10-8-15)14(3)18(22)21-11-5-4-6-17(20)19(23)24/h7-10,13-14,17H,4-6,11-12,20H2,1-3H3,(H,21,22)(H,23,24)/t14?,17-/m0/s1 INCHIAUX=OBMYJSMZIYGGDI-JRZJBTRGSA-N PUBMED=Hu_699.mzML:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288985 SCANS=8947 57.07085 164668.078125 58.065769 44661.0 65.518669 25789.339844 74.024277 91360.8125 76.227898 30439.900391 81.047447 26552.460938 91.054626 191609.21875 92.553543 93286.703125 101.071411 3018107.5 101.078377 72307.75 102.05545 660460.375 105.07032 907720.4375 117.070137 129184.578125 118.077927 116515.84375 119.077118 66995.710938 119.0858 2020297.25 119.092216 29540.960938 130.086365 1065941.875 145.693329 28803.150391 147.112885 415334.78125 161.104263 140689.578125 161.132431 22021774.0 161.16037 132771.84375 161.16774 39488.808594 162.136414 79015.570312 178.317551 29126.710938 193.541473 36797.839844 245.200638 99501.382812 246.18515 779328.5 251.014267 31361.619141 289.190765 6746891.0 291.955017 35735.75 335.2323 125013.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016288987 PEPMASS=338.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-methionine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO3S/c1-12(2)11-14-5-7-15(8-6-14)13(3)17(20)19-16(18(21)22)9-10-23-4/h5-8,12-13,16H,9-11H2,1-4H3,(H,19,20)(H,21,22)/t13?,16-/m0/s1 INCHIAUX=SBSFESYTXKEXDU-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:2864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288987 SCANS=8948 53.684761 46147.980469 56.047939 95882.828125 56.05043 1013618.75 57.070831 630571.875 58.742279 47912.148438 58.908772 51470.480469 61.011539 482581.8125 87.026871 98803.179688 91.054832 682313.0 92.547371 154431.84375 92.553833 268253.75 101.071388 75121.390625 102.055618 333756.96875 103.05407 62019.320312 104.053291 6629688.5 105.064308 41899.980469 105.070297 2942918.5 117.069817 524304.375 118.078033 316466.0625 119.085808 6316734.0 119.094749 110553.90625 120.089027 67912.921875 120.510674 63902.070312 122.221031 58972.25 133.031815 2963995.0 133.101959 95971.453125 134.340866 72185.976562 150.058365 10635497.0 161.104233 362708.71875 161.132431 55960960.0 161.160538 335664.21875 162.135941 510412.28125 163.138718 296950.4375 164.142868 72369.398438 200.770798 70349.84375 244.170151 708799.125 290.1745 3380744.5 291.19632 90205.703125 292.17157 688896.8125 292.200073 223382.9375 338.177094 274486.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016288989 PEPMASS=360.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-methionine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO3S/c1-12(2)11-14-5-7-15(8-6-14)13(3)17(20)19-16(18(21)22)9-10-23-4/h5-8,12-13,16H,9-11H2,1-4H3,(H,19,20)(H,21,22)/t13?,16-/m0/s1 INCHIAUX=SBSFESYTXKEXDU-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:2868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288989 SCANS=8949 51.92984 1188.75 53.814758 1217.75 56.48822 1274.0 61.345959 1237.619995 67.054611 1297.75 81.463547 1303.599976 84.049492 1501.420044 84.638542 1498.76001 92.324173 1603.290039 92.54882 3076.050049 92.554283 3353.350098 99.481697 1589.98999 119.028763 1283.650024 131.974442 2239.399902 155.117783 2314.52002 159.116241 1984.280029 161.09613 2265.879883 161.132416 5742.870117 172.040085 12070.950195 229.119843 30873.810547 229.140778 2415.199951 244.095154 1774.160034 246.186951 1944.030029 251.102402 16518.390625 256.573669 1522.290039 312.157776 2678.080078 360.159882 229171.90625 360.222626 58619.679688 360.256317 1766.089966 360.267792 2690.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016288991 PEPMASS=335.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-15(18(23)24)8-9-16(19)21/h4-7,11-12,15H,8-10H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t12?,15-/m0/s1 INCHIAUX=VMUQNJFSAHZWCH-CVRLYYSRSA-N PUBMED=Hu_699.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288991 SCANS=8950 57.070751 9619.19043 60.74461 1504.959961 64.014183 1549.25 66.638893 1392.25 82.669006 1759.780029 83.06102 31054.240234 84.045052 64714.261719 84.049072 1443.420044 86.039482 1436.560059 91.054787 10582.969727 92.370064 1396.189941 92.551498 3600.810059 101.071297 20597.519531 102.055428 4164.790039 105.070297 44136.238281 106.169662 1565.849976 117.069939 7688.700195 117.555923 1513.219971 118.078163 3741.320068 119.076981 3050.830078 119.085831 94413.9375 124.382683 1538.52002 125.386032 1595.380005 129.065994 111027.882812 129.073776 2317.219971 130.039719 3595.810059 130.049957 219118.375 147.064316 1991.319946 147.076401 105938.273438 147.088333 4083.76001 148.634399 1769.569946 150.09137 2828.23999 159.116486 2045.339966 161.080307 1758.77002 161.132401 875697.9375 161.15976 5451.689941 166.992798 1559.550049 183.828033 1661.560059 184.267059 1658.050049 206.153946 82772.546875 206.169342 1153.02002 206.236984 1755.76001 207.939178 1696.630005 258.684937 1764.920044 285.836914 1957.839966 335.195984 5078.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016288993 PEPMASS=335.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-15(18(23)24)8-9-16(19)21/h4-7,11-12,15H,8-10H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t12?,15-/m0/s1 INCHIAUX=VMUQNJFSAHZWCH-CVRLYYSRSA-N PUBMED=Hu_699.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288993 SCANS=8951 52.924049 19197.380859 56.050499 55425.980469 57.070789 295004.15625 83.057198 22098.980469 83.061043 1124706.375 83.066093 47824.378906 84.045036 2262002.0 85.028862 33928.261719 91.054764 385978.21875 92.549133 47407.75 92.954659 23552.179688 101.071358 813844.4375 102.055397 124498.046875 105.070267 1372282.75 117.069962 202008.640625 118.07795 130144.476562 119.08577 3352422.5 129.065964 4042385.0 130.049957 7977720.5 130.070145 44553.378906 133.101318 43226.859375 147.076385 4299931.5 150.091232 61656.148438 159.117279 34710.269531 161.104324 186913.78125 161.132401 30686374.0 161.160599 196611.1875 161.184631 41187.109375 186.837646 27358.800781 206.15387 3113263.25 206.17482 28055.160156 225.718628 29214.039062 272.164948 42964.421875 289.189301 53781.980469 290.176208 61244.621094 317.185455 90089.796875 318.169617 67530.703125 335.196716 249805.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016288995 PEPMASS=357.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-15(18(23)24)8-9-16(19)21/h4-7,11-12,15H,8-10H2,1-3H3,(H2,19,21)(H,20,22)(H,23,24)/t12?,15-/m0/s1 INCHIAUX=VMUQNJFSAHZWCH-CVRLYYSRSA-N PUBMED=Hu_699.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288995 SCANS=8952 66.408836 2324.820068 83.295792 2672.120117 85.461456 3122.47998 89.293388 7317.930176 90.976593 2760.280029 92.548409 10020.589844 92.554733 5537.640137 119.515221 2644.919922 123.053108 105022.882812 124.036957 15029.980469 151.03833 2100.340088 151.047836 121818.703125 152.031754 123370.109375 152.044144 6283.310059 153.015854 7661.669922 161.132446 4877.47998 164.106598 3358.189941 169.058319 128274.03125 228.219894 2783.97998 229.120026 28543.720703 260.331421 3767.209961 311.173004 15403.950195 312.156555 77317.421875 312.190094 5432.129883 313.187897 3157.22998 339.16806 11849.410156 340.109955 4667.759766 340.151733 204093.765625 340.193573 7008.859863 357.087646 7853.709961 357.178131 1512667.125 END IONS BEGIN IONS TITLE=CCMSLIB00016288997 PEPMASS=408.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_spermine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(CCCN)CCCCNCCCN)cc1 INCHI=InChI=1S/C23H42N4O/c1-19(2)18-21-8-10-22(11-9-21)20(3)23(28)27(17-7-13-25)16-5-4-14-26-15-6-12-24/h8-11,19-20,26H,4-7,12-18,24-25H2,1-3H3 INCHIAUX=JCFQOPJGRASZAP-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:3154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288997 SCANS=8953 52.086689 1487.27002 55.58287 1524.189941 57.070862 15220.780273 69.03437 14699.370117 69.194237 1380.459961 69.67823 1393.26001 71.086342 17334.080078 73.065514 2782.389893 78.544594 1688.73999 79.568062 1660.72998 83.086021 2405.219971 85.10183 11977.120117 89.060364 205338.734375 89.065117 2536.639893 91.054543 2126.570068 92.551804 4291.839844 96.550957 1604.829956 97.10141 2411.620117 105.070129 6077.109863 107.070686 31813.210938 119.049057 2671.02002 119.085648 7589.129883 128.191711 1869.849976 129.070129 1896.699951 129.102203 6875.5 130.086411 17257.189453 133.086044 151370.8125 133.093887 2065.320068 143.085861 1896.130005 147.080292 7108.120117 150.091934 2245.310059 151.096542 32565.310547 161.096115 6591.75 161.132431 101915.976562 164.658737 1835.359985 177.112244 38628.78125 177.127304 1177.579956 183.212555 1772.540039 195.122757 276093.9375 203.143127 84306.859375 203.162491 3871.669922 206.134399 3057.77002 206.153824 57277.878906 232.032654 2034.089966 232.169876 5160.470215 244.51062 1935.109985 285.277313 1866.319946 317.222137 22750.789062 336.536713 1722.97998 366.028992 1986.890015 391.341339 10837.150391 408.282379 1970.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016288999 PEPMASS=291.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_cadaverine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCCCN)cc1 INCHI=InChI=1S/C18H30N2O/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(21)20-12-6-4-5-11-19/h7-10,14-15H,4-6,11-13,19H2,1-3H3,(H,20,21) INCHIAUX=BQCCMBCLGNFLOS-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016288999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016288999 SCANS=8954 57.07074 1547.430054 59.821991 1233.380005 69.0709 1627.02002 70.454193 1206.959961 70.519371 1305.839966 78.558502 1353.77002 86.091919 2747.580078 86.097099 52087.558594 91.054718 1512.900024 92.551064 3272.409912 103.12355 7321.759766 105.070198 8378.219727 119.085793 20428.619141 161.132431 191717.734375 175.496948 1572.699951 190.158768 5651.410156 215.991104 1601.709961 221.590225 1501.119995 242.688843 1860.469971 246.185165 39131.539062 263.748108 1358.709961 274.216431 27686.349609 291.242798 126787.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016289001 PEPMASS=363.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-19(21)22-10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H,25,26)(H3,21,22,23,24)/t13?,16-/m0/s1 INCHIAUX=IUGAYVKLTWRINL-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289001 SCANS=8955 50.923538 2117.159912 55.029819 4423.069824 57.07082 37001.539062 60.056541 71021.398438 61.758579 2838.090088 70.065971 398978.71875 70.06897 5646.160156 71.050018 15613.009766 72.081573 55280.71875 74.024643 3738.689941 85.076714 3137.75 85.614723 2591.790039 86.071922 2578.449951 88.076241 6436.660156 90.808037 6844.790039 91.054817 47814.53125 92.549942 6264.589844 93.532448 3654.379883 93.538712 2626.590088 95.060928 14797.110352 97.076553 47543.738281 98.060791 6456.939941 101.314133 2508.600098 105.070343 210759.71875 112.075996 4402.759766 112.087303 251255.015625 113.071312 68729.25 114.047592 2564.26001 114.055351 4971.790039 114.102913 92481.617188 115.086967 198198.671875 115.098824 4159.310059 116.07093 282858.25 117.069733 24200.509766 118.070801 4342.700195 118.077744 21799.429688 119.085831 460302.65625 129.114166 3276.26001 130.090332 3155.030029 130.097641 136841.5 130.10762 4800.899902 133.098022 9215.669922 140.082016 8750.969727 141.065842 10738.429688 150.091461 3028.169922 157.108429 35849.609375 158.092468 757365.1875 159.076721 27931.279297 161.067413 2661.75 161.071274 2775.679932 161.104309 25493.230469 161.132477 3902097.25 161.160721 22060.050781 175.118973 533273.3125 190.159393 10374.929688 206.153915 78068.203125 255.795639 3484.409912 258.185699 13478.849609 259.215942 15848.169922 260.200256 38396.128906 260.384613 2820.830078 285.195618 26328.710938 300.207428 22548.349609 302.221527 10175.950195 303.171112 4226.149902 303.206421 183069.0 303.242035 4649.990234 304.190491 365660.46875 319.248932 7452.160156 321.218384 6796.850098 328.20108 6297.410156 329.186218 5550.399902 345.228729 55382.160156 346.21228 487690.1875 363.238708 2729892.25 363.332428 20102.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016289003 PEPMASS=363.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-19(21)22-10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H,25,26)(H3,21,22,23,24)/t13?,16-/m0/s1 INCHIAUX=IUGAYVKLTWRINL-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289003 SCANS=8956 52.506981 1463.640015 54.139389 1403.569946 57.07061 8291.110352 58.05217 1984.130005 60.056511 14295.799805 60.77177 1591.699951 64.031418 1570.150024 70.062187 2763.709961 70.065933 68637.976562 71.04985 2770.669922 72.081612 10948.980469 84.081291 2158.780029 90.807953 2005.949951 90.977203 8922.129883 91.054878 10043.740234 92.548973 2409.070068 92.553841 2705.679932 95.061096 2340.129883 97.076721 10147.900391 98.851257 1899.76001 103.053902 1911.050049 105.07019 42893.710938 107.086014 2040.099976 112.087257 51525.199219 113.071167 10450.629883 114.102768 16403.580078 115.079361 2390.969971 115.086906 40041.871094 116.070892 56720.488281 117.069923 3037.469971 118.077843 2299.949951 119.077103 4058.469971 119.085777 82876.429688 119.092598 1528.859985 125.824699 1949.380005 128.070892 3620.850098 130.097519 24661.949219 132.052094 1814.939941 133.097153 1673.119995 141.065903 3147.669922 144.081039 6721.410156 156.10202 9328.080078 157.108566 6205.509766 157.133606 2546.919922 158.092422 158235.859375 158.964218 7644.540039 159.076584 6164.660156 161.132401 784010.9375 174.702332 1818.670044 175.118881 115678.703125 175.290649 1907.810059 190.158646 2415.399902 206.154205 16412.800781 222.86174 1887.579956 226.531952 1904.51001 258.184631 2775.280029 260.200378 8918.410156 285.195038 5928.049805 300.207367 4724.859863 303.206055 45158.339844 304.190277 86978.0 321.214111 2039.5 345.229004 13590.730469 346.211975 122980.390625 346.255585 3667.76001 363.238495 728415.375 END IONS BEGIN IONS TITLE=CCMSLIB00016289005 PEPMASS=385.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-19(21)22-10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H,25,26)(H3,21,22,23,24)/t13?,16-/m0/s1 INCHIAUX=IUGAYVKLTWRINL-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289005 SCANS=8957 52.569149 1161.869995 55.059971 1299.01001 63.10146 1326.079956 63.83382 1369.25 69.485992 1789.47998 72.300011 1441.23999 73.134583 1621.26001 74.10743 1533.130005 92.047089 1852.5 92.547028 2878.419922 92.553307 8844.120117 109.073738 2033.719971 120.296066 1462.550049 127.141701 1740.01001 134.068466 5206.430176 137.068497 26546.970703 151.095352 18131.300781 162.063828 6501.129883 173.677032 1590.400024 179.074966 3621.689941 179.090149 55850.460938 180.073639 10129.19043 197.100601 4134.379883 229.120071 4018.399902 245.863068 2041.52002 324.204163 2748.050049 325.188232 277781.15625 326.171448 29166.910156 341.230225 4114.02002 343.198334 6850.910156 367.210052 141725.3125 368.193665 48929.96875 385.22052 240360.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016289007 PEPMASS=385.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-19(21)22-10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H,25,26)(H3,21,22,23,24)/t13?,16-/m0/s1 INCHIAUX=IUGAYVKLTWRINL-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289007 SCANS=8958 51.072449 1198.709961 68.91523 1416.209961 88.846237 1398.369995 92.549828 2427.97998 96.951607 1374.380005 104.757637 1437.26001 107.97847 1547.26001 137.068192 3158.070068 151.09549 2081.469971 179.090302 9895.94043 325.0578 1534.349976 325.188324 39430.789062 326.171417 4220.72998 367.210754 18945.109375 368.195068 5786.25 385.221039 29833.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016289009 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N2CCC[C@H]2C(=O)O)cc1 INCHI=InChI=1S/C18H25NO3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(20)19-10-4-5-16(19)18(21)22/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,21,22)/t13?,16-/m0/s1 INCHIAUX=ZIULIYAPFWDQFO-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:2788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289009 SCANS=8959 51.02393 1705.439941 54.653412 1582.48999 57.070808 32397.470703 65.714233 1640.930054 70.065964 396955.34375 72.081619 13536.509766 77.039452 1865.439941 91.054802 44046.949219 91.060432 2621.040039 92.551147 4822.990234 105.070343 158502.03125 114.055321 1991.930054 116.053932 9876.349609 116.057907 8000.140137 116.070953 1418938.625 116.087898 8300.80957 116.10289 2474.51001 116.932457 1885.880005 117.069977 24666.730469 118.078178 17671.339844 118.08609 2813.27002 119.085823 399503.3125 133.101379 9878.179688 159.116577 4694.959961 161.072525 3864.290039 161.088562 1735.030029 161.096268 20619.480469 161.104767 14933.080078 161.110794 16614.810547 161.132492 2748431.75 161.184891 3678.399902 162.13623 1878.290039 205.121704 2645.459961 226.59436 2173.090088 258.184998 34678.519531 286.179596 5673.950195 299.017273 2018.0 304.190369 194668.984375 304.215668 7998.040039 306.082947 1890.050049 310.10434 1844.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289011 PEPMASS=326.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N2CCC[C@H]2C(=O)O)cc1 INCHI=InChI=1S/C18H25NO3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(20)19-10-4-5-16(19)18(21)22/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,21,22)/t13?,16-/m0/s1 INCHIAUX=ZIULIYAPFWDQFO-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:2814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289011 SCANS=8960 63.54892 1109.26001 75.651192 1334.040039 92.552467 5991.189941 123.042542 1388.140015 161.132721 4447.5 203.742615 1573.27002 207.101379 1600.180054 209.4263 1424.579956 210.067642 2702.26001 229.120224 10039.879883 255.12558 1702.77002 326.172241 92711.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016289013 PEPMASS=291.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)CCCN)cc1 INCHI=InChI=1S/C17H26N2O2/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)19-16(20)5-4-10-18/h6-9,12-13H,4-5,10-11,18H2,1-3H3,(H,19,20,21) INCHIAUX=NCLDMJXKMYTNGS-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:1924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289013 SCANS=8961 52.988369 51654.078125 57.070728 340952.8125 61.276409 62275.898438 62.962521 56260.261719 63.4576 51518.289062 83.937439 57350.648438 85.076736 2114417.75 86.060707 17280884.0 91.054672 427479.90625 92.552467 206082.359375 94.859222 55799.378906 103.086998 714698.3125 105.070297 1812127.75 105.077362 108240.84375 117.070267 151173.46875 118.078247 279296.46875 119.077148 152899.296875 119.085808 3840295.5 131.503632 69962.679688 161.10434 253094.421875 161.110809 237147.984375 161.132462 43118348.0 161.160706 294704.5625 163.50145 66863.773438 185.003937 64084.03125 274.179871 519154.3125 278.336792 75454.09375 291.206421 1300104.25 293.747009 66567.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016289015 PEPMASS=386.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-citrulline (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(CCC[C@H](N)C(=O)O)C(N)=O)cc1 INCHI=InChI=1S/C19H29N3O4/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(23)22(19(21)26)10-4-5-16(20)18(24)25/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H2,21,26)(H,24,25)/t13?,16-/m0/s1 INCHIAUX=OTTBRNYZNKQWOY-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289015 SCANS=8962 55.356979 5567.259766 55.635948 5100.450195 92.046509 28129.339844 92.551247 63394.609375 96.548973 12646.790039 100.259323 6667.810059 109.073914 74755.726562 120.677773 6831.470215 135.05188 12530.410156 137.068573 98655.421875 138.052475 98623.976562 152.079453 787174.5 152.091537 22241.570312 152.097519 20288.240234 153.06337 163551.0 155.078064 23498.759766 161.1315 9391.530273 181.058212 85653.09375 198.084839 302939.3125 198.123062 7404.290039 228.13533 14575.879883 229.119675 97699.0 230.662399 6280.220215 325.188049 66610.023438 326.171051 9535.269531 334.747437 7157.879883 340.199554 22393.679688 343.199066 130593.640625 368.194397 17396.619141 369.17807 1282707.875 386.102448 18849.669922 386.204681 3312334.25 END IONS BEGIN IONS TITLE=CCMSLIB00016289017 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-leucine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C19H29NO3/c1-12(2)10-15-6-8-16(9-7-15)14(5)18(21)20-17(19(22)23)11-13(3)4/h6-9,12-14,17H,10-11H2,1-5H3,(H,20,21)(H,22,23)/t14?,17-/m0/s1 INCHIAUX=VRHDBMPUKYFNDK-JRZJBTRGSA-N PUBMED=Hu_699.mzML:scan:2918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289017 SCANS=8963 57.070808 1038027.0 66.081017 34327.71875 69.070686 537185.4375 69.429993 31032.609375 77.039787 53486.640625 79.054832 74462.023438 86.086342 132027.25 86.097099 19963212.0 91.054779 1340589.625 91.060478 82821.117188 92.547974 69415.078125 92.554024 74747.90625 95.969627 34422.449219 103.054382 63977.480469 104.062447 75611.65625 105.070343 5236261.0 117.070137 791042.0 118.077858 655413.375 118.085693 48761.351562 119.085823 12512348.0 119.108673 40427.230469 131.086502 77724.796875 132.10202 12802007.0 133.101532 234278.0625 161.080231 129579.609375 161.104309 621524.6875 161.110626 448701.0625 161.132492 95953992.0 161.160721 538484.0 161.168686 284506.4375 161.176666 126570.65625 161.192261 93917.007812 163.139206 43193.828125 248.591248 42270.390625 274.2164 2900103.0 274.247406 83477.921875 302.210999 123785.171875 313.65451 42556.710938 320.222229 492919.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016289019 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-leucine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C19H29NO3/c1-12(2)10-15-6-8-16(9-7-15)14(5)18(21)20-17(19(22)23)11-13(3)4/h6-9,12-14,17H,10-11H2,1-5H3,(H,20,21)(H,22,23)/t14?,17-/m0/s1 INCHIAUX=VRHDBMPUKYFNDK-JRZJBTRGSA-N PUBMED=Hu_699.mzML:scan:3349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289019 SCANS=8964 54.30027 1098.069946 71.57132 1459.280029 72.08152 17166.080078 83.570374 1318.650024 86.097107 3052.330078 92.551491 3457.5 100.112488 9782.0 116.070953 22050.740234 119.08596 1725.48999 121.350304 1255.689941 132.101318 1736.920044 144.101929 108009.570312 161.096222 11975.129883 161.132263 16387.0 162.136108 2368.709961 173.10524 1364.76001 195.494873 1416.22998 207.533813 1452.170044 239.746841 1526.300049 239.878647 1582.579956 276.460602 1511.680054 320.251495 3087.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016289022 PEPMASS=342.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-leucine (known isomers: 2; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C19H29NO3/c1-12(2)10-15-6-8-16(9-7-15)14(5)18(21)20-17(19(22)23)11-13(3)4/h6-9,12-14,17H,10-11H2,1-5H3,(H,20,21)(H,22,23)/t14?,17-/m0/s1 INCHIAUX=VRHDBMPUKYFNDK-JRZJBTRGSA-N PUBMED=Hu_699.mzML:scan:2937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289022 SCANS=8965 50.27993 1776.939941 50.984959 1450.670044 61.317131 1687.339966 62.923351 1995.680054 79.044693 1761.530029 80.750076 1748.540039 85.085083 2248.120117 92.550323 15057.219727 117.449341 2018.390015 121.065453 2790.909912 130.150558 1986.47998 133.063614 2023.420044 154.083496 3685.590088 161.095001 3601.179932 161.132355 8901.790039 162.137009 2251.330078 177.127319 3176.429932 198.429398 2332.949951 229.119751 61256.808594 252.136536 2410.669922 255.38205 2283.320068 256.1698 2556.699951 296.198242 2868.050049 342.203583 438461.53125 342.314484 4053.949951 342.372162 6026.02002 360.439758 2236.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016289023 PEPMASS=363.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-16(18(25)26)5-4-10-22-19(20)21/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,23,24)(H,25,26)(H4,20,21,22)/t13?,16-/m0/s1 INCHIAUX=GJQUACODSDPFEP-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289023 SCANS=8966 50.923538 2117.159912 55.029819 4423.069824 57.07082 37001.539062 60.056541 71021.398438 61.758579 2838.090088 70.065971 398978.71875 70.06897 5646.160156 71.050018 15613.009766 72.081573 55280.71875 74.024643 3738.689941 85.076714 3137.75 85.614723 2591.790039 86.071922 2578.449951 88.076241 6436.660156 90.808037 6844.790039 91.054817 47814.53125 92.549942 6264.589844 93.532448 3654.379883 93.538712 2626.590088 95.060928 14797.110352 97.076553 47543.738281 98.060791 6456.939941 101.314133 2508.600098 105.070343 210759.71875 112.075996 4402.759766 112.087303 251255.015625 113.071312 68729.25 114.047592 2564.26001 114.055351 4971.790039 114.102913 92481.617188 115.086967 198198.671875 115.098824 4159.310059 116.07093 282858.25 117.069733 24200.509766 118.070801 4342.700195 118.077744 21799.429688 119.085831 460302.65625 129.114166 3276.26001 130.090332 3155.030029 130.097641 136841.5 130.10762 4800.899902 133.098022 9215.669922 140.082016 8750.969727 141.065842 10738.429688 150.091461 3028.169922 157.108429 35849.609375 158.092468 757365.1875 159.076721 27931.279297 161.067413 2661.75 161.071274 2775.679932 161.104309 25493.230469 161.132477 3902097.25 161.160721 22060.050781 175.118973 533273.3125 190.159393 10374.929688 206.153915 78068.203125 255.795639 3484.409912 258.185699 13478.849609 259.215942 15848.169922 260.200256 38396.128906 260.384613 2820.830078 285.195618 26328.710938 300.207428 22548.349609 302.221527 10175.950195 303.171112 4226.149902 303.206421 183069.0 303.242035 4649.990234 304.190491 365660.46875 319.248932 7452.160156 321.218384 6796.850098 328.20108 6297.410156 329.186218 5550.399902 345.228729 55382.160156 346.21228 487690.1875 363.238708 2729892.25 363.332428 20102.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016289026 PEPMASS=363.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-16(18(25)26)5-4-10-22-19(20)21/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,23,24)(H,25,26)(H4,20,21,22)/t13?,16-/m0/s1 INCHIAUX=GJQUACODSDPFEP-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289026 SCANS=8967 52.506981 1463.640015 54.139389 1403.569946 57.07061 8291.110352 58.05217 1984.130005 60.056511 14295.799805 60.77177 1591.699951 64.031418 1570.150024 70.062187 2763.709961 70.065933 68637.976562 71.04985 2770.669922 72.081612 10948.980469 84.081291 2158.780029 90.807953 2005.949951 90.977203 8922.129883 91.054878 10043.740234 92.548973 2409.070068 92.553841 2705.679932 95.061096 2340.129883 97.076721 10147.900391 98.851257 1899.76001 103.053902 1911.050049 105.07019 42893.710938 107.086014 2040.099976 112.087257 51525.199219 113.071167 10450.629883 114.102768 16403.580078 115.079361 2390.969971 115.086906 40041.871094 116.070892 56720.488281 117.069923 3037.469971 118.077843 2299.949951 119.077103 4058.469971 119.085777 82876.429688 119.092598 1528.859985 125.824699 1949.380005 128.070892 3620.850098 130.097519 24661.949219 132.052094 1814.939941 133.097153 1673.119995 141.065903 3147.669922 144.081039 6721.410156 156.10202 9328.080078 157.108566 6205.509766 157.133606 2546.919922 158.092422 158235.859375 158.964218 7644.540039 159.076584 6164.660156 161.132401 784010.9375 174.702332 1818.670044 175.118881 115678.703125 175.290649 1907.810059 190.158646 2415.399902 206.154205 16412.800781 222.86174 1887.579956 226.531952 1904.51001 258.184631 2775.280029 260.200378 8918.410156 285.195038 5928.049805 300.207367 4724.859863 303.206055 45158.339844 304.190277 86978.0 321.214111 2039.5 345.229004 13590.730469 346.211975 122980.390625 346.255585 3667.76001 363.238495 728415.375 END IONS BEGIN IONS TITLE=CCMSLIB00016289028 PEPMASS=385.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-16(18(25)26)5-4-10-22-19(20)21/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,23,24)(H,25,26)(H4,20,21,22)/t13?,16-/m0/s1 INCHIAUX=GJQUACODSDPFEP-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289028 SCANS=8968 52.569149 1161.869995 55.059971 1299.01001 63.10146 1326.079956 63.83382 1369.25 69.485992 1789.47998 72.300011 1441.23999 73.134583 1621.26001 74.10743 1533.130005 92.047089 1852.5 92.547028 2878.419922 92.553307 8844.120117 109.073738 2033.719971 120.296066 1462.550049 127.141701 1740.01001 134.068466 5206.430176 137.068497 26546.970703 151.095352 18131.300781 162.063828 6501.129883 173.677032 1590.400024 179.074966 3621.689941 179.090149 55850.460938 180.073639 10129.19043 197.100601 4134.379883 229.120071 4018.399902 245.863068 2041.52002 324.204163 2748.050049 325.188232 277781.15625 326.171448 29166.910156 341.230225 4114.02002 343.198334 6850.910156 367.210052 141725.3125 368.193665 48929.96875 385.22052 240360.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016289030 PEPMASS=385.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23-16(18(25)26)5-4-10-22-19(20)21/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,23,24)(H,25,26)(H4,20,21,22)/t13?,16-/m0/s1 INCHIAUX=GJQUACODSDPFEP-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289030 SCANS=8969 51.072449 1198.709961 68.91523 1416.209961 88.846237 1398.369995 92.549828 2427.97998 96.951607 1374.380005 104.757637 1437.26001 107.97847 1547.26001 137.068192 3158.070068 151.09549 2081.469971 179.090302 9895.94043 325.0578 1534.349976 325.188324 39430.789062 326.171417 4220.72998 367.210754 18945.109375 368.195068 5786.25 385.221039 29833.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016289032 PEPMASS=344.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-histidine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1 INCHI=InChI=1S/C19H25N3O3/c1-12(2)8-14-4-6-15(7-5-14)13(3)18(23)22-17(19(24)25)9-16-10-20-11-21-16/h4-7,10-13,17H,8-9H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/t13?,17-/m0/s1 INCHIAUX=KJYUEOGTCIPJQI-RUINGEJQSA-N PUBMED=Hu_699.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289032 SCANS=8970 52.373631 1442.01001 52.47847 1208.5 55.817181 1608.0 57.070671 4641.149902 64.050499 1361.869995 67.234711 1730.109985 74.509583 1647.02002 77.247124 1438.949951 83.061142 9223.589844 91.05484 6636.129883 92.548798 1671.52002 93.045448 8332.589844 95.060989 8584.040039 103.493683 1627.849976 105.070236 16787.779297 110.071693 359376.8125 112.982193 1663.939941 113.445953 1626.060059 117.070663 3385.280029 119.077103 2244.75 119.085793 44662.25 119.093849 3173.189941 129.451538 1599.01001 138.066238 2044.530029 156.076813 285179.8125 160.939499 1543.540039 161.121948 3169.370117 161.132446 272601.40625 197.829605 1648.680054 216.13858 3874.080078 253.170334 5020.069824 296.511536 1744.890015 298.191223 87210.757812 326.186035 8635.389648 344.196625 134344.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016289034 PEPMASS=344.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-histidine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1 INCHI=InChI=1S/C19H25N3O3/c1-12(2)8-14-4-6-15(7-5-14)13(3)18(23)22-17(19(24)25)9-16-10-20-11-21-16/h4-7,10-13,17H,8-9H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/t13?,17-/m0/s1 INCHIAUX=KJYUEOGTCIPJQI-RUINGEJQSA-N PUBMED=Hu_699.mzML:scan:1151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289034 SCANS=8971 50.905319 1264.780029 57.070648 4997.22998 59.56353 1549.630005 83.06105 11371.019531 89.060608 1683.47998 91.054741 5325.870117 92.549088 2574.159912 93.045151 7053.069824 93.642754 1639.949951 95.060883 12120.639648 105.070236 19055.160156 110.071587 381119.21875 110.077438 4882.339844 110.079643 1917.390015 110.105377 1555.849976 112.087341 2782.719971 117.070259 2780.840088 118.077812 2357.23999 119.085747 47453.390625 138.066238 3416.719971 150.102051 1509.209961 156.076675 285574.875 161.132324 299760.5 171.268646 1542.619995 199.030045 1610.339966 203.088409 1633.089966 216.137695 2730.939941 224.997955 1590.680054 253.170853 2907.280029 297.999084 1709.660034 298.190948 85838.148438 326.186615 8215.400391 344.037842 1711.589966 344.196411 121054.070312 344.228394 2342.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016289036 PEPMASS=366.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-histidine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1 INCHI=InChI=1S/C19H25N3O3/c1-12(2)8-14-4-6-15(7-5-14)13(3)18(23)22-17(19(24)25)9-16-10-20-11-21-16/h4-7,10-13,17H,8-9H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/t13?,17-/m0/s1 INCHIAUX=KJYUEOGTCIPJQI-RUINGEJQSA-N PUBMED=Hu_699.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289036 SCANS=8972 62.34454 1703.339966 71.427017 1842.949951 78.904167 1706.77002 83.060631 1778.060059 86.346367 1850.810059 89.023788 5345.089844 92.550797 9897.580078 110.071648 33860.429688 117.041939 2250.189941 117.054993 2917.98999 119.086052 2526.360107 132.053268 104483.59375 133.037186 23583.380859 160.048004 81887.648438 161.132217 3153.469971 161.190979 1549.949951 161.969833 1792.829956 178.058624 183313.046875 229.119751 504259.53125 247.130249 2369.550049 270.14621 6532.640137 276.143219 4373.27002 292.822693 1933.280029 304.178253 6772.52002 320.173187 29734.970703 322.187195 2424.139893 348.16803 7113.430176 366.178375 694530.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016289038 PEPMASS=366.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-histidine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1 INCHI=InChI=1S/C19H25N3O3/c1-12(2)8-14-4-6-15(7-5-14)13(3)18(23)22-17(19(24)25)9-16-10-20-11-21-16/h4-7,10-13,17H,8-9H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/t13?,17-/m0/s1 INCHIAUX=KJYUEOGTCIPJQI-RUINGEJQSA-N PUBMED=Hu_699.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289038 SCANS=8973 59.181061 1281.609985 70.06588 6458.709961 92.551041 3293.330078 96.134003 1407.52002 98.096771 2296.75 104.301514 1484.329956 110.071541 2757.820068 110.416077 1372.380005 114.055252 2659.719971 127.621849 1592.699951 128.910095 1373.22998 131.594772 1552.619995 132.053406 5380.47998 142.086304 30461.550781 152.502533 1465.829956 155.536774 1410.810059 159.63205 1527.579956 160.047974 4264.709961 178.058868 13038.450195 229.119827 37464.648438 320.171844 1722.48999 366.178314 48070.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016289040 PEPMASS=292.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-aminobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCC(=O)O)cc1 INCHI=InChI=1S/C17H25NO3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)18-10-4-5-16(19)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,20) INCHIAUX=DZMKTRYENSXUMY-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:2377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289040 SCANS=8974 57.068451 225177.96875 57.070808 2572766.0 61.813251 151650.53125 69.034142 816942.875 75.350502 144919.515625 86.060677 53722340.0 87.044662 7302035.5 87.050133 270645.5625 91.054733 3224693.0 91.060364 222578.15625 92.549583 1182953.625 103.054604 222726.71875 104.07103 23240354.0 104.404198 195315.921875 105.070297 12227112.0 117.070129 1672867.875 118.077911 1474275.625 119.085793 30584974.0 133.101486 906916.0625 161.104309 1849097.625 161.110733 1369981.375 161.132431 273660032.0 161.160736 1635141.625 161.184326 332466.40625 180.179169 163501.265625 203.143402 310553.15625 292.190216 9389008.0 292.239197 216077.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016289042 PEPMASS=386.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-citrulline (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)NCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C19H29N3O4/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(23)22-19(26)21-10-4-5-16(20)18(24)25/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H,24,25)(H2,21,22,23,26)/t13?,16-/m0/s1 INCHIAUX=KRJSPAGBLSVSIT-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289042 SCANS=8975 55.356979 5567.259766 55.635948 5100.450195 92.046509 28129.339844 92.551247 63394.609375 96.548973 12646.790039 100.259323 6667.810059 109.073914 74755.726562 120.677773 6831.470215 135.05188 12530.410156 137.068573 98655.421875 138.052475 98623.976562 152.079453 787174.5 152.091537 22241.570312 152.097519 20288.240234 153.06337 163551.0 155.078064 23498.759766 161.1315 9391.530273 181.058212 85653.09375 198.084839 302939.3125 198.123062 7404.290039 228.13533 14575.879883 229.119675 97699.0 230.662399 6280.220215 325.188049 66610.023438 326.171051 9535.269531 334.747437 7157.879883 340.199554 22393.679688 343.199066 130593.640625 368.194397 17396.619141 369.17807 1282707.875 386.102448 18849.669922 386.204681 3312334.25 END IONS BEGIN IONS TITLE=CCMSLIB00016289044 PEPMASS=294.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-serine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CO)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO4/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)17-14(9-18)16(20)21/h4-7,10-11,14,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t11?,14-/m0/s1 INCHIAUX=RBTRXHZABDEREG-IAXJKZSUSA-N PUBMED=Hu_699.mzML:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289044 SCANS=8976 55.05529 16186.30957 57.070801 206759.9375 58.8606 17471.589844 58.933201 12921.280273 60.04528 525347.5625 65.920853 13548.530273 78.034576 16869.0 84.571114 15663.05957 86.060463 21765.689453 88.039917 611246.125 88.045403 26109.619141 89.067284 15729.759766 91.054703 323546.21875 92.550652 39437.789062 93.070953 16614.189453 103.054733 17562.970703 105.070328 1115511.25 106.050293 2673127.5 117.070061 186566.53125 118.077766 152438.609375 119.0858 2734214.75 133.101379 60872.300781 161.073914 25449.699219 161.079269 13490.080078 161.104355 152957.015625 161.110687 100891.40625 161.132446 23143542.0 161.160538 136528.3125 161.168671 65909.65625 162.135818 48470.75 163.138718 30006.699219 164.144592 16687.609375 174.661682 18350.609375 175.147705 23965.570312 200.591446 19752.599609 248.164871 94726.140625 276.159149 225551.03125 277.143188 38919.25 294.169067 161425.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016289046 PEPMASS=294.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-serine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CO)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO4/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)17-14(9-18)16(20)21/h4-7,10-11,14,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t11?,14-/m0/s1 INCHIAUX=RBTRXHZABDEREG-IAXJKZSUSA-N PUBMED=Hu_699.mzML:scan:1840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289046 SCANS=8977 56.131371 1405.709961 57.070808 7281.259766 58.821999 1252.650024 60.0453 11941.509766 75.747147 1359.76001 88.040024 17525.849609 91.054947 9486.870117 92.552689 5275.939941 105.063431 2421.780029 105.070396 36064.199219 106.050293 72232.679688 106.057617 2516.699951 114.008469 1503.459961 117.070068 7139.459961 118.077812 4236.680176 119.072792 2101.189941 119.077179 2111.550049 119.085854 84996.921875 119.092194 1346.719971 133.101227 2031.26001 153.069061 1659.660034 159.11705 14861.610352 161.132477 694748.125 161.159897 3731.429932 184.32785 1390.709961 205.801987 1544.719971 236.370605 1496.280029 248.163696 4223.919922 276.158997 5339.419922 294.169312 6108.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016289048 PEPMASS=291.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCC(N)=O)cc1 INCHI=InChI=1S/C17H26N2O2/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)19-10-4-5-16(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,18,20)(H,19,21) INCHIAUX=SLDOUZRMZRYVGK-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:1924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289048 SCANS=8978 52.988369 51654.078125 57.070728 340952.8125 61.276409 62275.898438 62.962521 56260.261719 63.4576 51518.289062 83.937439 57350.648438 85.076736 2114417.75 86.060707 17280884.0 91.054672 427479.90625 92.552467 206082.359375 94.859222 55799.378906 103.086998 714698.3125 105.070297 1812127.75 105.077362 108240.84375 117.070267 151173.46875 118.078247 279296.46875 119.077148 152899.296875 119.085808 3840295.5 131.503632 69962.679688 161.10434 253094.421875 161.110809 237147.984375 161.132462 43118348.0 161.160706 294704.5625 163.50145 66863.773438 185.003937 64084.03125 274.179871 519154.3125 278.336792 75454.09375 291.206421 1300104.25 293.747009 66567.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016289050 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-isoleucine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-6-13(4)17(19(22)23)20-18(21)14(5)16-9-7-15(8-10-16)11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3,(H,20,21)(H,22,23)/t13-,14?,17-/m0/s1 INCHIAUX=MUUJTZOPRIRGHO-PYCCJBKGSA-N PUBMED=Hu_699.mzML:scan:2918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289050 SCANS=8979 57.070808 1038027.0 66.081017 34327.71875 69.070686 537185.4375 69.429993 31032.609375 77.039787 53486.640625 79.054832 74462.023438 86.086342 132027.25 86.097099 19963212.0 91.054779 1340589.625 91.060478 82821.117188 92.547974 69415.078125 92.554024 74747.90625 95.969627 34422.449219 103.054382 63977.480469 104.062447 75611.65625 105.070343 5236261.0 117.070137 791042.0 118.077858 655413.375 118.085693 48761.351562 119.085823 12512348.0 119.108673 40427.230469 131.086502 77724.796875 132.10202 12802007.0 133.101532 234278.0625 161.080231 129579.609375 161.104309 621524.6875 161.110626 448701.0625 161.132492 95953992.0 161.160721 538484.0 161.168686 284506.4375 161.176666 126570.65625 161.192261 93917.007812 163.139206 43193.828125 248.591248 42270.390625 274.2164 2900103.0 274.247406 83477.921875 302.210999 123785.171875 313.65451 42556.710938 320.222229 492919.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016289052 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-isoleucine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-6-13(4)17(19(22)23)20-18(21)14(5)16-9-7-15(8-10-16)11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3,(H,20,21)(H,22,23)/t13-,14?,17-/m0/s1 INCHIAUX=MUUJTZOPRIRGHO-PYCCJBKGSA-N PUBMED=Hu_699.mzML:scan:3349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289052 SCANS=8980 54.30027 1098.069946 71.57132 1459.280029 72.08152 17166.080078 83.570374 1318.650024 86.097107 3052.330078 92.551491 3457.5 100.112488 9782.0 116.070953 22050.740234 119.08596 1725.48999 121.350304 1255.689941 132.101318 1736.920044 144.101929 108009.570312 161.096222 11975.129883 161.132263 16387.0 162.136108 2368.709961 173.10524 1364.76001 195.494873 1416.22998 207.533813 1452.170044 239.746841 1526.300049 239.878647 1582.579956 276.460602 1511.680054 320.251495 3087.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016289054 PEPMASS=342.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-isoleucine (known isomers: 2; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-6-13(4)17(19(22)23)20-18(21)14(5)16-9-7-15(8-10-16)11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3,(H,20,21)(H,22,23)/t13-,14?,17-/m0/s1 INCHIAUX=MUUJTZOPRIRGHO-PYCCJBKGSA-N PUBMED=Hu_699.mzML:scan:2937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289054 SCANS=8981 50.27993 1776.939941 50.984959 1450.670044 61.317131 1687.339966 62.923351 1995.680054 79.044693 1761.530029 80.750076 1748.540039 85.085083 2248.120117 92.550323 15057.219727 117.449341 2018.390015 121.065453 2790.909912 130.150558 1986.47998 133.063614 2023.420044 154.083496 3685.590088 161.095001 3601.179932 161.132355 8901.790039 162.137009 2251.330078 177.127319 3176.429932 198.429398 2332.949951 229.119751 61256.808594 252.136536 2410.669922 255.38205 2283.320068 256.1698 2556.699951 296.198242 2868.050049 342.203583 438461.53125 342.314484 4053.949951 342.372162 6026.02002 360.439758 2236.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016289056 PEPMASS=264.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_glycine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C15H21NO3/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)16-9-14(17)18/h4-7,10-11H,8-9H2,1-3H3,(H,16,19)(H,17,18) INCHIAUX=LTAWAYHSIMQTJI-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:2173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289056 SCANS=8982 55.447521 1139.400024 55.62133 1084.75 57.068501 1646.75 57.07077 16149.05957 58.065731 1641.359985 76.035713 2465.310059 76.040031 39456.230469 76.076393 8137.72998 82.543083 1632.22998 90.977074 1780.51001 91.054771 19343.990234 92.550163 7150.27002 105.070236 81194.5625 105.08065 1807.069946 105.552521 1674.869995 117.069946 14065.830078 117.076157 1378.310059 118.077766 10575.969727 119.085777 189168.015625 119.092194 3486.060059 119.094627 3085.189941 133.101517 2587.51001 138.042023 1674.199951 148.978195 1716.209961 160.890732 1576.150024 161.104309 10303.650391 161.110748 7865.850098 161.132401 1728941.25 161.160522 11585.5 161.175568 2449.97998 161.185226 1849.5 190.159119 6398.540039 246.185242 2364.469971 247.168762 2619.98999 264.159241 10912.650391 264.194519 12757.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016289058 PEPMASS=281.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_glycine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C15H21NO3/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)16-9-14(17)18/h4-7,10-11H,8-9H2,1-3H3,(H,16,19)(H,17,18) INCHIAUX=LTAWAYHSIMQTJI-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:2202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289058 SCANS=8983 53.121891 1410.359985 57.070789 13941.589844 76.035721 2472.340088 76.040062 66133.617188 84.693863 1375.319946 84.960114 5163.419922 91.054749 14908.019531 92.551292 6373.77002 105.070267 69022.179688 117.069809 9376.040039 118.077942 5758.810059 119.085777 148206.0 119.092323 2900.340088 127.439148 1654.619995 133.101349 2984.360107 161.080856 2666.47998 161.104401 11601.549805 161.110764 9538.769531 161.132401 1948540.125 161.160385 12578.089844 161.167877 4348.459961 178.972717 1759.48999 190.158585 7663.290039 216.951065 4621.75 234.960968 7873.25 246.148178 3993.73999 264.045441 1823.969971 264.159088 152704.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016289060 PEPMASS=322.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-aspartic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C17H23NO5/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)18-14(17(22)23)9-15(19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=JVVIRHUMGDELPC-IAXJKZSUSA-N PUBMED=Hu_699.mzML:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289060 SCANS=8984 57.070789 72763.046875 71.120758 7956.75 74.024437 64248.730469 74.157547 6424.029785 77.040031 6768.439941 85.261307 8151.839844 88.039948 245143.984375 91.054764 84249.320312 92.5485 23296.679688 92.55471 15664.339844 104.062248 7504.910156 105.070343 393119.4375 116.034592 130470.59375 117.070358 46713.539062 118.077873 51286.0 119.085823 890132.5625 133.101166 9406.679688 134.044876 994311.9375 161.104324 51862.941406 161.110733 39925.640625 161.132462 8692486.0 161.160431 54762.71875 206.153305 12358.080078 216.137894 18816.900391 242.541779 7468.080078 244.697296 8250.679688 276.159363 22337.410156 304.153992 48201.628906 322.163422 14393.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016289062 PEPMASS=339.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-aspartic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C17H23NO5/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)18-14(17(22)23)9-15(19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=JVVIRHUMGDELPC-IAXJKZSUSA-N PUBMED=Hu_699.mzML:scan:1988 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289062 SCANS=8985 57.070721 3289.22998 57.088982 1200.719971 71.325142 1469.26001 73.467163 1280.170044 74.02449 2456.669922 79.984596 1486.609985 88.039932 10943.650391 91.054817 4335.080078 92.55352 5053.339844 105.070427 16075.400391 115.326637 1579.469971 116.03447 6171.72998 117.070107 2261.199951 118.078056 2611.879883 119.0858 34708.539062 134.044846 63030.371094 140.783356 1747.640015 159.262131 1571.719971 161.132462 420301.84375 203.33429 1730.219971 215.708435 1530.589966 218.02034 1584.420044 268.230103 1656.180054 276.160492 3157.389893 304.154419 6901.22998 322.164703 15919.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016289065 PEPMASS=310.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_phenylethylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccc2)cc1 INCHI=InChI=1S/C21H27NO/c1-16(2)15-19-9-11-20(12-10-19)17(3)21(23)22-14-13-18-7-5-4-6-8-18/h4-12,16-17H,13-15H2,1-3H3,(H,22,23) INCHIAUX=JEPJJTWGZBNJPF-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289065 SCANS=8986 52.867741 122712.03125 57.07082 833224.25 68.501678 106539.726562 79.054893 714654.1875 91.054947 713584.9375 92.546753 180949.78125 92.551971 678004.4375 95.049812 276236.53125 96.865334 120448.09375 103.054764 1223098.25 105.046028 135683.53125 105.070343 30635238.0 117.070282 481645.625 118.078049 221918.28125 119.077019 229635.359375 119.085854 6439205.5 122.09668 16314021.0 133.100739 136174.859375 148.111679 158343.796875 159.11647 224605.25 161.132477 65227228.0 161.159973 332101.6875 206.154541 201756.828125 231.275452 141583.703125 310.216248 31266376.0 323.366852 155754.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016289067 PEPMASS=300.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_cytosine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)Nc2cc[nH]c(=O)n2)cc1 INCHI=InChI=1S/C17H21N3O2/c1-11(2)10-13-4-6-14(7-5-13)12(3)16(21)19-15-8-9-18-17(22)20-15/h4-9,11-12H,10H2,1-3H3,(H2,18,19,20,21,22) INCHIAUX=MUNALXPHHHGKLG-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289067 SCANS=8987 50.133289 1124.709961 57.070808 6528.419922 69.863907 1328.540039 75.91172 1270.660034 91.054939 6167.589844 92.552597 11501.150391 95.024673 5001.049805 102.414497 1685.459961 102.738083 1304.150024 105.070381 27782.470703 106.969673 1643.410034 112.050941 457281.375 117.070107 3752.48999 118.078056 2455.030029 119.085823 63835.320312 121.065132 3696.129883 122.068527 5465.709961 143.977142 1350.859985 161.132477 506631.625 164.070175 1506.310059 183.008804 1438.079956 194.407364 1486.920044 227.17038 1507.449951 237.09494 4648.410156 251.257233 1653.310059 265.215332 2440.159912 300.170349 25196.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016289069 PEPMASS=278.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](C)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3/c1-10(2)9-13-5-7-14(8-6-13)11(3)15(18)17-12(4)16(19)20/h5-8,10-12H,9H2,1-4H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1 INCHIAUX=PHTJCAIHAGIVHT-KIYNQFGBSA-N PUBMED=Hu_699.mzML:scan:2539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289069 SCANS=8988 51.98521 2666.189941 57.07082 37620.929688 57.437321 2462.72998 90.055557 243272.6875 91.054802 48366.769531 92.547043 4309.069824 92.553253 13775.179688 92.679939 2805.179932 95.573891 2556.5 105.070267 173887.765625 117.070183 25453.050781 118.077881 19416.349609 119.085793 408552.03125 133.100769 4746.75 161.104294 20100.789062 161.11058 20004.019531 161.132431 3715350.5 161.154648 20060.869141 161.160416 26772.289062 161.168579 9507.929688 204.174194 5567.419922 213.923401 3544.780029 232.168869 11917.379883 260.164307 5061.47998 278.173126 30129.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016289071 PEPMASS=278.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](C)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3/c1-10(2)9-13-5-7-14(8-6-13)11(3)15(18)17-12(4)16(19)20/h5-8,10-12H,9H2,1-4H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1 INCHIAUX=PHTJCAIHAGIVHT-KIYNQFGBSA-N PUBMED=Hu_699.mzML:scan:2422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289071 SCANS=8989 51.889778 1196.880005 54.143951 1120.459961 57.07082 10929.19043 62.070461 1240.859985 63.242401 1197.410034 70.091469 1204.609985 84.551468 1356.27002 90.055588 45529.121094 91.05471 13569.330078 92.548424 4196.589844 92.554779 2312.590088 98.353897 1638.640015 105.0634 2702.840088 105.070297 42628.359375 110.299202 1545.189941 112.174248 1366.969971 117.070374 7322.410156 118.078163 4671.02002 119.085808 102430.679688 119.092567 2120.22998 161.132416 853351.8125 161.160461 5285.339844 213.92186 2108.48999 222.44838 1544.599976 232.169617 2614.159912 278.175903 4980.819824 278.202515 1837.160034 END IONS BEGIN IONS TITLE=CCMSLIB00016289073 PEPMASS=278.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](C)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3/c1-10(2)9-13-5-7-14(8-6-13)11(3)15(18)17-12(4)16(19)20/h5-8,10-12H,9H2,1-4H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1 INCHIAUX=PHTJCAIHAGIVHT-KIYNQFGBSA-N PUBMED=Hu_699.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289073 SCANS=8990 57.070721 3145.110107 62.234921 1242.189941 69.606483 1090.140015 70.327057 1239.550049 72.045219 2785.72998 77.541656 1231.219971 90.055603 34803.96875 91.054703 5493.5 92.548691 2768.25 92.55426 2480.48999 105.070267 17098.529297 117.070091 3447.850098 118.077881 1648.579956 119.077057 1880.949951 119.085777 37533.988281 120.125572 1701.630005 144.080734 3466.139893 161.132401 343963.03125 177.054398 2804.73999 190.159149 23926.720703 205.085587 6336.580078 213.921982 2711.050049 218.153976 1918.189941 260.164215 21266.349609 278.173401 13709.169922 286.423584 1384.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016289075 PEPMASS=300.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](C)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3/c1-10(2)9-13-5-7-14(8-6-13)11(3)15(18)17-12(4)16(19)20/h5-8,10-12H,9H2,1-4H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1 INCHIAUX=PHTJCAIHAGIVHT-KIYNQFGBSA-N PUBMED=Hu_699.mzML:scan:2448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289075 SCANS=8991 78.867691 1169.810059 79.4655 1414.780029 84.248352 1409.290039 89.061096 1655.060059 92.549454 4357.459961 97.101471 1461.47998 98.036758 1251.300049 98.570587 1329.890015 112.050827 4041.610107 117.238647 1421.859985 121.064796 2037.689941 161.132538 5581.720215 178.211731 1310.300049 189.09169 1340.02002 189.375427 1408.51001 229.120331 9280.19043 231.263641 1458.0 237.095093 1551.25 300.156799 133527.296875 300.184967 2910.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016289077 PEPMASS=295.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](C)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3/c1-10(2)9-13-5-7-14(8-6-13)11(3)15(18)17-12(4)16(19)20/h5-8,10-12H,9H2,1-4H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1 INCHIAUX=PHTJCAIHAGIVHT-KIYNQFGBSA-N PUBMED=Hu_699.mzML:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289077 SCANS=8992 53.500191 1079.369995 53.57103 1216.709961 56.999081 1137.540039 58.125439 1260.5 72.1922 1220.73999 79.357628 1204.26001 83.412262 1286.900024 86.752762 1426.47998 90.055588 15361.469727 90.977249 6227.649902 92.553436 2292.830078 105.070267 5054.330078 109.101822 1339.77002 119.085831 12014.129883 127.999977 1252.25 128.311371 1179.069946 128.79364 1312.02002 149.022263 1722.849976 158.964249 5703.069824 161.132431 193186.828125 172.177872 1402.660034 176.151138 2286.070068 187.615616 1818.920044 232.168869 3588.76001 237.311111 1323.670044 278.175049 19061.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016289079 PEPMASS=295.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](C)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO3/c1-10(2)9-13-5-7-14(8-6-13)11(3)15(18)17-12(4)16(19)20/h5-8,10-12H,9H2,1-4H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1 INCHIAUX=PHTJCAIHAGIVHT-KIYNQFGBSA-N PUBMED=Hu_699.mzML:scan:2442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289079 SCANS=8993 57.070721 3496.090088 62.308472 1095.209961 71.702713 1217.910034 75.071007 1226.48999 86.060883 1339.25 90.055557 21417.460938 90.977272 6945.870117 92.549477 2024.5 92.554604 1296.339966 105.07029 7762.939941 119.085777 17770.130859 126.369507 1460.930054 144.088913 1508.180054 144.203781 1332.310059 145.995621 1261.599976 158.964172 3419.840088 161.132431 246255.640625 162.136047 6287.830078 166.049927 3333.070068 170.816589 1425.859985 176.152084 1914.869995 186.135162 3262.27002 222.111649 1958.170044 261.468903 1412.339966 278.174805 20919.730469 295.22403 4313.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016289081 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1 INCHI=InChI=1S/C17H25NO4/c1-10(2)9-13-5-7-14(8-6-13)11(3)16(20)18-15(12(4)19)17(21)22/h5-8,10-12,15,19H,9H2,1-4H3,(H,18,20)(H,21,22)/t11?,12-,15+/m1/s1 INCHIAUX=JJTDLBXGOKDMFN-ZCADOIRISA-N PUBMED=Hu_699.mzML:scan:2132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289081 SCANS=8994 56.0504 17960.859375 56.572109 1294.790039 57.070831 13014.169922 58.588531 1407.550049 70.192871 1416.380005 74.056763 2910.689941 74.060806 51420.460938 79.101471 1630.98999 84.045013 2303.199951 90.706451 1599.27002 91.054779 17966.210938 92.551826 3760.439941 100.075912 3195.560059 101.079674 2604.870117 102.05542 116185.289062 102.060806 1564.640015 103.054703 1826.209961 105.07032 58482.398438 117.069862 7790.109863 118.078087 4653.290039 119.085823 136229.65625 119.092422 2335.149902 120.065758 172119.65625 159.117722 2000.569946 161.104065 8037.290039 161.132416 1165618.375 161.160172 7125.379883 161.167816 2165.959961 162.136154 4317.180176 163.13855 2874.399902 206.015854 1492.51001 216.175079 1746.530029 249.194763 1719.209961 260.473999 1840.410034 262.179688 10518.849609 267.095764 2971.100098 278.183319 1583.800049 290.174469 14720.230469 308.185638 8786.679688 308.22934 3424.879883 322.976868 2302.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016289083 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1 INCHI=InChI=1S/C17H25NO4/c1-10(2)9-13-5-7-14(8-6-13)11(3)16(20)18-15(12(4)19)17(21)22/h5-8,10-12,15,19H,9H2,1-4H3,(H,18,20)(H,21,22)/t11?,12-,15+/m1/s1 INCHIAUX=JJTDLBXGOKDMFN-ZCADOIRISA-N PUBMED=Hu_699.mzML:scan:2077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289083 SCANS=8995 51.03363 1158.859985 51.499741 1140.619995 54.232201 1294.140015 55.729679 1201.380005 56.050381 14214.929688 57.070759 10546.730469 59.925129 1218.800049 74.056793 2455.330078 74.060837 43764.738281 83.477707 1448.800049 86.060707 1338.699951 90.864288 1389.800049 91.054878 10121.049805 92.550751 7779.72998 92.604568 1531.430054 93.732986 1344.569946 94.468643 1599.0 95.633347 1515.5 102.048599 3852.47998 102.055443 95153.820312 102.061157 1160.73999 102.06263 1484.949951 105.07029 54779.21875 105.503937 1534.02002 117.070213 6399.850098 118.077942 6034.410156 119.085793 121267.023438 120.065773 140178.328125 128.770386 1563.069946 133.101425 3101.929932 159.116653 2771.959961 161.096939 2821.699951 161.132416 921852.6875 161.159958 5218.0 256.667511 1868.380005 262.179626 7761.299805 267.095978 13784.540039 286.851837 1887.660034 288.629181 1619.609985 290.174225 10649.169922 291.591278 1777.780029 308.185394 6549.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016289085 PEPMASS=330.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1 INCHI=InChI=1S/C17H25NO4/c1-10(2)9-13-5-7-14(8-6-13)11(3)16(20)18-15(12(4)19)17(21)22/h5-8,10-12,15,19H,9H2,1-4H3,(H,18,20)(H,21,22)/t11?,12-,15+/m1/s1 INCHIAUX=JJTDLBXGOKDMFN-ZCADOIRISA-N PUBMED=Hu_699.mzML:scan:2152 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289085 SCANS=8996 55.061409 1192.469971 81.504738 1393.439941 90.977203 1543.829956 92.548698 3200.429932 112.050949 3169.620117 124.204536 1466.819946 142.047409 11322.950195 220.933762 1419.400024 229.120178 3584.810059 312.156036 6295.870117 330.127258 1747.400024 330.167236 58011.699219 330.208618 2031.25 END IONS BEGIN IONS TITLE=CCMSLIB00016289087 PEPMASS=330.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1 INCHI=InChI=1S/C17H25NO4/c1-10(2)9-13-5-7-14(8-6-13)11(3)16(20)18-15(12(4)19)17(21)22/h5-8,10-12,15,19H,9H2,1-4H3,(H,18,20)(H,21,22)/t11?,12-,15+/m1/s1 INCHIAUX=JJTDLBXGOKDMFN-ZCADOIRISA-N PUBMED=Hu_699.mzML:scan:2094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289087 SCANS=8997 63.090691 1182.719971 64.622414 1429.449951 72.698036 1462.930054 74.136299 1548.430054 92.550598 6341.140137 110.769257 1430.160034 142.04747 29279.679688 198.123764 2166.419922 200.224197 1593.780029 200.8125 1547.77002 229.12001 8868.679688 268.166656 4780.959961 284.164062 2078.409912 286.142151 2188.840088 289.07486 1889.660034 297.100922 3619.870117 307.083618 1727.800049 312.156281 23858.560547 330.167236 177818.765625 330.208405 3543.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016289089 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)C[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C17H24N2O4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)19-15(20)9-14(18)17(22)23/h4-7,10-11,14H,8-9,18H2,1-3H3,(H,22,23)(H,19,20,21)/t11?,14-/m0/s1 INCHIAUX=KESKWWJKFNBKMZ-IAXJKZSUSA-N PUBMED=Hu_699.mzML:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289089 SCANS=8998 57.06852 1565.98999 57.070759 17081.009766 58.989441 1411.280029 68.206078 1682.5 70.02932 5923.040039 70.065742 2992.030029 73.033951 1600.930054 74.024513 12414.30957 79.691208 1696.880005 87.055931 79733.0625 88.034828 3419.929932 88.039917 53227.988281 91.054771 20188.609375 92.548866 7115.330078 96.779182 1832.560059 98.023849 1912.849976 99.00843 4369.680176 104.973228 1655.430054 105.070312 86477.398438 105.076057 1584.209961 106.291451 1967.800049 109.975327 1536.540039 115.086891 12088.959961 116.034508 16102.099609 117.070107 13187.25 118.077919 7599.830078 118.783791 1661.839966 119.0858 173670.484375 119.092323 2997.649902 119.094727 3095.189941 133.060822 209853.578125 133.100723 4667.660156 142.82106 1736.189941 150.091705 2455.530029 161.104202 12370.5 161.110748 8613.200195 161.132431 1913764.625 161.160477 11307.5 161.168747 5867.52002 161.184891 3272.100098 188.144104 3330.689941 206.154129 38689.800781 216.138367 20205.0 262.143402 8992.889648 276.159851 18986.490234 303.172333 1964.939941 303.207458 2893.419922 304.154083 157306.875 321.181335 5113.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016289091 PEPMASS=343.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)C[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C17H24N2O4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)19-15(20)9-14(18)17(22)23/h4-7,10-11,14H,8-9,18H2,1-3H3,(H,22,23)(H,19,20,21)/t11?,14-/m0/s1 INCHIAUX=KESKWWJKFNBKMZ-IAXJKZSUSA-N PUBMED=Hu_699.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289091 SCANS=8999 70.759598 1301.550049 79.301277 1426.829956 80.075951 1391.930054 85.789513 2108.169922 91.054817 2963.77002 91.493362 1921.469971 92.552231 6732.939941 109.037369 3849.48999 110.022003 3797.709961 115.891029 1563.709961 117.391273 1977.400024 118.11039 1566.819946 119.049294 5667.549805 135.067825 1662.890015 136.075912 6092.97998 137.032196 3582.060059 138.016098 23429.75 155.042664 236968.5625 161.132492 3856.389893 162.055069 6416.890137 164.107391 4823.950195 181.554657 1545.579956 193.383774 1910.599976 208.096558 20192.390625 210.126862 1958.160034 228.135864 9104.589844 229.119553 25218.939453 231.755447 1748.01001 234.076019 3468.48999 236.128647 3250.530029 252.086243 2895.159912 254.151215 47811.5 270.185089 2622.639893 280.117004 15190.450195 297.155884 4353.060059 299.172943 2202.580078 325.149994 2135.639893 326.135956 259826.859375 343.077393 4112.799805 343.162537 577546.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016289094 PEPMASS=408.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_spermine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCNCCCCNCCCN)cc1 INCHI=InChI=1S/C23H42N4O/c1-19(2)18-21-8-10-22(11-9-21)20(3)23(28)27-17-7-16-26-14-5-4-13-25-15-6-12-24/h8-11,19-20,25-26H,4-7,12-18,24H2,1-3H3,(H,27,28) INCHIAUX=SMTMMDKGYFFBEU-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:3154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289094 SCANS=9000 52.086689 1487.27002 55.58287 1524.189941 57.070862 15220.780273 69.03437 14699.370117 69.194237 1380.459961 69.67823 1393.26001 71.086342 17334.080078 73.065514 2782.389893 78.544594 1688.73999 79.568062 1660.72998 83.086021 2405.219971 85.10183 11977.120117 89.060364 205338.734375 89.065117 2536.639893 91.054543 2126.570068 92.551804 4291.839844 96.550957 1604.829956 97.10141 2411.620117 105.070129 6077.109863 107.070686 31813.210938 119.049057 2671.02002 119.085648 7589.129883 128.191711 1869.849976 129.070129 1896.699951 129.102203 6875.5 130.086411 17257.189453 133.086044 151370.8125 133.093887 2065.320068 143.085861 1896.130005 147.080292 7108.120117 150.091934 2245.310059 151.096542 32565.310547 161.096115 6591.75 161.132431 101915.976562 164.658737 1835.359985 177.112244 38628.78125 177.127304 1177.579956 183.212555 1772.540039 195.122757 276093.9375 203.143127 84306.859375 203.162491 3871.669922 206.134399 3057.77002 206.153824 57277.878906 232.032654 2034.089966 232.169876 5160.470215 244.51062 1935.109985 285.277313 1866.319946 317.222137 22750.789062 336.536713 1722.97998 366.028992 1986.890015 391.341339 10837.150391 408.282379 1970.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016289096 PEPMASS=370.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)12-16-4-8-18(9-5-16)15(3)21(25)23-20(22(26)27)13-17-6-10-19(24)11-7-17/h4-11,14-15,20,24H,12-13H2,1-3H3,(H,23,25)(H,26,27)/t15?,20-/m0/s1 INCHIAUX=VCKPRNGZNCIXND-MBABXSBOSA-N PUBMED=Hu_699.mzML:scan:2779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289096 SCANS=9001 57.070721 3431.98999 58.106129 1370.719971 61.268398 1377.579956 78.727074 1284.089966 79.036797 1354.030029 91.054832 13127.519531 92.549973 6476.810059 104.559662 1934.849976 105.070343 16823.279297 117.069969 3509.040039 119.049294 14129.129883 119.085899 38664.941406 123.044189 9000.849609 136.064941 3040.100098 136.075729 95911.351562 136.084244 2233.179932 137.059692 9640.230469 147.044113 3099.360107 152.015564 1563.640015 152.969513 1506.73999 161.132416 296028.28125 164.07106 1887.98999 165.054565 37137.460938 165.090485 3651.179932 180.06572 9815.849609 182.081207 59541.578125 208.096741 3783.719971 252.086166 2763.72998 324.194641 4829.640137 370.200043 1883.099976 END IONS BEGIN IONS TITLE=CCMSLIB00016289098 PEPMASS=370.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)12-16-4-8-18(9-5-16)15(3)21(25)23-20(22(26)27)13-17-6-10-19(24)11-7-17/h4-11,14-15,20,24H,12-13H2,1-3H3,(H,23,25)(H,26,27)/t15?,20-/m0/s1 INCHIAUX=VCKPRNGZNCIXND-MBABXSBOSA-N PUBMED=Hu_699.mzML:scan:2721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289098 SCANS=9002 50.0228 1424.109985 54.243328 1631.48999 57.07082 9761.009766 57.47488 1892.339966 66.300972 1557.170044 67.062897 1331.589966 86.929398 1599.01001 90.504509 1764.199951 91.05484 36094.46875 92.549713 6971.819824 95.049789 2746.219971 103.035439 1806.359985 104.063026 1566.699951 104.118469 1696.189941 105.070396 59544.5 105.077347 3687.469971 116.416023 1676.150024 117.070099 11322.110352 118.065231 1990.089966 118.078148 7369.430176 119.049362 35966.960938 119.057739 1722.599976 119.085854 150701.296875 123.04425 37295.261719 133.101181 3850.179932 136.075775 338755.125 147.044174 20241.300781 161.104462 7434.759766 161.132492 1090608.625 161.160568 6360.890137 162.136475 1919.040039 164.070465 6903.819824 165.040115 3086.080078 165.054657 143088.46875 182.081223 221458.40625 279.172974 1970.290039 293.279999 1889.530029 295.007111 1654.01001 324.19519 17706.390625 327.204132 1938.810059 370.201294 6976.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016289100 PEPMASS=392.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)12-16-4-8-18(9-5-16)15(3)21(25)23-20(22(26)27)13-17-6-10-19(24)11-7-17/h4-11,14-15,20,24H,12-13H2,1-3H3,(H,23,25)(H,26,27)/t15?,20-/m0/s1 INCHIAUX=VCKPRNGZNCIXND-MBABXSBOSA-N PUBMED=Hu_699.mzML:scan:2744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289100 SCANS=9003 51.890999 1312.319946 57.26125 1506.699951 70.062653 1860.959961 70.065964 20018.410156 75.243073 1555.160034 77.316757 1714.290039 92.42659 1302.599976 92.550217 5121.419922 94.992607 1433.369995 105.070236 5495.52002 114.091614 15275.089844 115.086937 2410.860107 119.086082 9509.490234 119.85054 1513.359985 141.065842 5335.870117 159.076675 10469.089844 159.117172 6760.370117 160.120758 7374.27002 161.132431 90278.3125 204.063614 3447.459961 205.119797 2237.070068 229.119186 6074.0 231.537857 1560.72998 258.184845 6359.459961 347.197052 13715.139648 392.136505 3501.290039 392.182556 79993.953125 392.222717 1705.969971 395.284515 1754.170044 418.778625 1763.589966 END IONS BEGIN IONS TITLE=CCMSLIB00016289102 PEPMASS=294.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_D-serine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](CO)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO4/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)17-14(9-18)16(20)21/h4-7,10-11,14,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t11?,14-/m1/s1 INCHIAUX=RBTRXHZABDEREG-SBXXRYSUSA-N PUBMED=Hu_699.mzML:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289102 SCANS=9004 55.05529 16186.30957 57.070801 206759.9375 58.8606 17471.589844 58.933201 12921.280273 60.04528 525347.5625 65.920853 13548.530273 78.034576 16869.0 84.571114 15663.05957 86.060463 21765.689453 88.039917 611246.125 88.045403 26109.619141 89.067284 15729.759766 91.054703 323546.21875 92.550652 39437.789062 93.070953 16614.189453 103.054733 17562.970703 105.070328 1115511.25 106.050293 2673127.5 117.070061 186566.53125 118.077766 152438.609375 119.0858 2734214.75 133.101379 60872.300781 161.073914 25449.699219 161.079269 13490.080078 161.104355 152957.015625 161.110687 100891.40625 161.132446 23143542.0 161.160538 136528.3125 161.168671 65909.65625 162.135818 48470.75 163.138718 30006.699219 164.144592 16687.609375 174.661682 18350.609375 175.147705 23965.570312 200.591446 19752.599609 248.164871 94726.140625 276.159149 225551.03125 277.143188 38919.25 294.169067 161425.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016289104 PEPMASS=294.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_D-serine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@H](CO)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO4/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)17-14(9-18)16(20)21/h4-7,10-11,14,18H,8-9H2,1-3H3,(H,17,19)(H,20,21)/t11?,14-/m1/s1 INCHIAUX=RBTRXHZABDEREG-SBXXRYSUSA-N PUBMED=Hu_699.mzML:scan:1840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289104 SCANS=9005 56.131371 1405.709961 57.070808 7281.259766 58.821999 1252.650024 60.0453 11941.509766 75.747147 1359.76001 88.040024 17525.849609 91.054947 9486.870117 92.552689 5275.939941 105.063431 2421.780029 105.070396 36064.199219 106.050293 72232.679688 106.057617 2516.699951 114.008469 1503.459961 117.070068 7139.459961 118.077812 4236.680176 119.072792 2101.189941 119.077179 2111.550049 119.085854 84996.921875 119.092194 1346.719971 133.101227 2031.26001 153.069061 1659.660034 159.11705 14861.610352 161.132477 694748.125 161.159897 3731.429932 184.32785 1390.709961 205.801987 1544.719971 236.370605 1496.280029 248.163696 4223.919922 276.158997 5339.419922 294.169312 6108.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016289106 PEPMASS=386.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-citrulline (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C19H29N3O4/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(23)22-16(18(24)25)5-4-10-21-19(20)26/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,22,23)(H,24,25)(H3,20,21,26)/t13?,16-/m0/s1 INCHIAUX=WQAWEAMISAXWAQ-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289106 SCANS=9006 55.356979 5567.259766 55.635948 5100.450195 92.046509 28129.339844 92.551247 63394.609375 96.548973 12646.790039 100.259323 6667.810059 109.073914 74755.726562 120.677773 6831.470215 135.05188 12530.410156 137.068573 98655.421875 138.052475 98623.976562 152.079453 787174.5 152.091537 22241.570312 152.097519 20288.240234 153.06337 163551.0 155.078064 23498.759766 161.1315 9391.530273 181.058212 85653.09375 198.084839 302939.3125 198.123062 7404.290039 228.13533 14575.879883 229.119675 97699.0 230.662399 6280.220215 325.188049 66610.023438 326.171051 9535.269531 334.747437 7157.879883 340.199554 22393.679688 343.199066 130593.640625 368.194397 17396.619141 369.17807 1282707.875 386.102448 18849.669922 386.204681 3312334.25 END IONS BEGIN IONS TITLE=CCMSLIB00016289108 PEPMASS=335.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-lysine (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCCN)C(=O)O)cc1 INCHI=InChI=1S/C19H30N2O3/c1-13(2)12-15-7-9-16(10-8-15)14(3)18(22)21-17(19(23)24)6-4-5-11-20/h7-10,13-14,17H,4-6,11-12,20H2,1-3H3,(H,21,22)(H,23,24)/t14?,17-/m0/s1 INCHIAUX=VYWPNSYYHPJOOF-JRZJBTRGSA-N PUBMED=Hu_699.mzML:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289108 SCANS=9007 57.07085 164668.078125 58.065769 44661.0 65.518669 25789.339844 74.024277 91360.8125 76.227898 30439.900391 81.047447 26552.460938 91.054626 191609.21875 92.553543 93286.703125 101.071411 3018107.5 101.078377 72307.75 102.05545 660460.375 105.07032 907720.4375 117.070137 129184.578125 118.077927 116515.84375 119.077118 66995.710938 119.0858 2020297.25 119.092216 29540.960938 130.086365 1065941.875 145.693329 28803.150391 147.112885 415334.78125 161.104263 140689.578125 161.132431 22021774.0 161.16037 132771.84375 161.16774 39488.808594 162.136414 79015.570312 178.317551 29126.710938 193.541473 36797.839844 245.200638 99501.382812 246.18515 779328.5 251.014267 31361.619141 289.190765 6746891.0 291.955017 35735.75 335.2323 125013.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016289110 PEPMASS=321.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_ornithine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCN)C(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)20-16(18(22)23)5-4-10-19/h6-9,12-13,16H,4-5,10-11,19H2,1-3H3,(H,20,21)(H,22,23)/t13?,16-/m0/s1 INCHIAUX=PTUSCBUIVYBTKE-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:2764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289110 SCANS=9008 51.19965 1191.51001 57.07077 2750.199951 70.065826 6016.919922 71.404053 1302.5 72.081619 2693.97998 73.084747 1795.910034 88.039902 5096.310059 88.616508 1281.689941 91.054764 4249.220215 92.550667 6216.640137 101.071472 38150.96875 105.070358 12500.799805 108.200577 1418.25 116.070923 29915.269531 117.070763 1599.930054 119.085899 32757.460938 133.097412 12521.889648 159.116867 5546.970215 160.120392 3649.280029 161.132477 322908.6875 205.177994 2405.139893 246.184952 9698.290039 247.480637 1473.130005 257.873566 1526.920044 258.184692 4681.120117 276.194824 3091.419922 289.157745 2416.610107 289.190887 92413.992188 289.224213 2877.040039 303.214539 6051.509766 321.225342 21627.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016289112 PEPMASS=321.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_ornithine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCN)C(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)20-16(18(22)23)5-4-10-19/h6-9,12-13,16H,4-5,10-11,19H2,1-3H3,(H,20,21)(H,22,23)/t13?,16-/m0/s1 INCHIAUX=PTUSCBUIVYBTKE-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289112 SCANS=9009 57.699471 1355.420044 59.135269 1355.73999 68.755257 1258.170044 70.065964 15525.040039 72.327377 1131.97998 76.138313 1356.050049 78.782913 1272.47998 80.627113 1169.829956 91.055237 2543.310059 92.548286 1887.390015 92.553139 2459.550049 100.67794 1350.319946 105.070396 6749.810059 115.086906 52235.089844 116.070961 6654.839844 119.085716 14474.540039 127.597633 1351.280029 133.097 2210.669922 158.060547 2079.800049 161.121765 1248.589966 161.132401 112229.382812 161.152496 1992.22998 285.194885 7071.339844 303.206573 12300.120117 304.190857 6156.200195 321.124268 2045.439941 321.21463 2907.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016289114 PEPMASS=335.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)CC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-16(21)9-8-15(19)18(23)24/h4-7,11-12,15H,8-10,19H2,1-3H3,(H,23,24)(H,20,21,22)/t12?,15-/m0/s1 INCHIAUX=IPTNRDRUNZTCEZ-CVRLYYSRSA-N PUBMED=Hu_699.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289114 SCANS=9010 57.070751 9619.19043 60.74461 1504.959961 64.014183 1549.25 66.638893 1392.25 82.669006 1759.780029 83.06102 31054.240234 84.045052 64714.261719 84.049072 1443.420044 86.039482 1436.560059 91.054787 10582.969727 92.370064 1396.189941 92.551498 3600.810059 101.071297 20597.519531 102.055428 4164.790039 105.070297 44136.238281 106.169662 1565.849976 117.069939 7688.700195 117.555923 1513.219971 118.078163 3741.320068 119.076981 3050.830078 119.085831 94413.9375 124.382683 1538.52002 125.386032 1595.380005 129.065994 111027.882812 129.073776 2317.219971 130.039719 3595.810059 130.049957 219118.375 147.064316 1991.319946 147.076401 105938.273438 147.088333 4083.76001 148.634399 1769.569946 150.09137 2828.23999 159.116486 2045.339966 161.080307 1758.77002 161.132401 875697.9375 161.15976 5451.689941 166.992798 1559.550049 183.828033 1661.560059 184.267059 1658.050049 206.153946 82772.546875 206.169342 1153.02002 206.236984 1755.76001 207.939178 1696.630005 258.684937 1764.920044 285.836914 1957.839966 335.195984 5078.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016289116 PEPMASS=335.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)CC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-16(21)9-8-15(19)18(23)24/h4-7,11-12,15H,8-10,19H2,1-3H3,(H,23,24)(H,20,21,22)/t12?,15-/m0/s1 INCHIAUX=IPTNRDRUNZTCEZ-CVRLYYSRSA-N PUBMED=Hu_699.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289116 SCANS=9011 52.924049 19197.380859 56.050499 55425.980469 57.070789 295004.15625 83.057198 22098.980469 83.061043 1124706.375 83.066093 47824.378906 84.045036 2262002.0 85.028862 33928.261719 91.054764 385978.21875 92.549133 47407.75 92.954659 23552.179688 101.071358 813844.4375 102.055397 124498.046875 105.070267 1372282.75 117.069962 202008.640625 118.07795 130144.476562 119.08577 3352422.5 129.065964 4042385.0 130.049957 7977720.5 130.070145 44553.378906 133.101318 43226.859375 147.076385 4299931.5 150.091232 61656.148438 159.117279 34710.269531 161.104324 186913.78125 161.132401 30686374.0 161.160599 196611.1875 161.184631 41187.109375 186.837646 27358.800781 206.15387 3113263.25 206.17482 28055.160156 225.718628 29214.039062 272.164948 42964.421875 289.189301 53781.980469 290.176208 61244.621094 317.185455 90089.796875 318.169617 67530.703125 335.196716 249805.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016289118 PEPMASS=357.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NC(=O)CC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)20-16(21)9-8-15(19)18(23)24/h4-7,11-12,15H,8-10,19H2,1-3H3,(H,23,24)(H,20,21,22)/t12?,15-/m0/s1 INCHIAUX=IPTNRDRUNZTCEZ-CVRLYYSRSA-N PUBMED=Hu_699.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289118 SCANS=9012 66.408836 2324.820068 83.295792 2672.120117 85.461456 3122.47998 89.293388 7317.930176 90.976593 2760.280029 92.548409 10020.589844 92.554733 5537.640137 119.515221 2644.919922 123.053108 105022.882812 124.036957 15029.980469 151.03833 2100.340088 151.047836 121818.703125 152.031754 123370.109375 152.044144 6283.310059 153.015854 7661.669922 161.132446 4877.47998 164.106598 3358.189941 169.058319 128274.03125 228.219894 2783.97998 229.120026 28543.720703 260.331421 3767.209961 311.173004 15403.950195 312.156555 77317.421875 312.190094 5432.129883 313.187897 3157.22998 339.16806 11849.410156 340.109955 4667.759766 340.151733 204093.765625 340.193573 7008.859863 357.087646 7853.709961 357.178131 1512667.125 END IONS BEGIN IONS TITLE=CCMSLIB00016289120 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_D-isoleucine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-6-13(4)17(19(22)23)20-18(21)14(5)16-9-7-15(8-10-16)11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3,(H,20,21)(H,22,23)/t13-,14?,17-/m1/s1 INCHIAUX=MUUJTZOPRIRGHO-SNVMCYLTSA-N PUBMED=Hu_699.mzML:scan:2918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289120 SCANS=9013 57.070808 1038027.0 66.081017 34327.71875 69.070686 537185.4375 69.429993 31032.609375 77.039787 53486.640625 79.054832 74462.023438 86.086342 132027.25 86.097099 19963212.0 91.054779 1340589.625 91.060478 82821.117188 92.547974 69415.078125 92.554024 74747.90625 95.969627 34422.449219 103.054382 63977.480469 104.062447 75611.65625 105.070343 5236261.0 117.070137 791042.0 118.077858 655413.375 118.085693 48761.351562 119.085823 12512348.0 119.108673 40427.230469 131.086502 77724.796875 132.10202 12802007.0 133.101532 234278.0625 161.080231 129579.609375 161.104309 621524.6875 161.110626 448701.0625 161.132492 95953992.0 161.160721 538484.0 161.168686 284506.4375 161.176666 126570.65625 161.192261 93917.007812 163.139206 43193.828125 248.591248 42270.390625 274.2164 2900103.0 274.247406 83477.921875 302.210999 123785.171875 313.65451 42556.710938 320.222229 492919.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016289122 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_D-isoleucine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-6-13(4)17(19(22)23)20-18(21)14(5)16-9-7-15(8-10-16)11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3,(H,20,21)(H,22,23)/t13-,14?,17-/m1/s1 INCHIAUX=MUUJTZOPRIRGHO-SNVMCYLTSA-N PUBMED=Hu_699.mzML:scan:3349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289122 SCANS=9014 54.30027 1098.069946 71.57132 1459.280029 72.08152 17166.080078 83.570374 1318.650024 86.097107 3052.330078 92.551491 3457.5 100.112488 9782.0 116.070953 22050.740234 119.08596 1725.48999 121.350304 1255.689941 132.101318 1736.920044 144.101929 108009.570312 161.096222 11975.129883 161.132263 16387.0 162.136108 2368.709961 173.10524 1364.76001 195.494873 1416.22998 207.533813 1452.170044 239.746841 1526.300049 239.878647 1582.579956 276.460602 1511.680054 320.251495 3087.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016289124 PEPMASS=342.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_D-isoleucine (known isomers: 2; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-6-13(4)17(19(22)23)20-18(21)14(5)16-9-7-15(8-10-16)11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3,(H,20,21)(H,22,23)/t13-,14?,17-/m1/s1 INCHIAUX=MUUJTZOPRIRGHO-SNVMCYLTSA-N PUBMED=Hu_699.mzML:scan:2937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289124 SCANS=9015 50.27993 1776.939941 50.984959 1450.670044 61.317131 1687.339966 62.923351 1995.680054 79.044693 1761.530029 80.750076 1748.540039 85.085083 2248.120117 92.550323 15057.219727 117.449341 2018.390015 121.065453 2790.909912 130.150558 1986.47998 133.063614 2023.420044 154.083496 3685.590088 161.095001 3601.179932 161.132355 8901.790039 162.137009 2251.330078 177.127319 3176.429932 198.429398 2332.949951 229.119751 61256.808594 252.136536 2410.669922 255.38205 2283.320068 256.1698 2556.699951 296.198242 2868.050049 342.203583 438461.53125 342.314484 4053.949951 342.372162 6026.02002 360.439758 2236.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016289126 PEPMASS=363.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(CCC[C@H](N)C(=O)O)C(=N)N)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23(19(21)22)10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H3,21,22)(H,25,26)/t13?,16-/m0/s1 INCHIAUX=WCSMHDGPFZUCFZ-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289126 SCANS=9016 50.923538 2117.159912 55.029819 4423.069824 57.07082 37001.539062 60.056541 71021.398438 61.758579 2838.090088 70.065971 398978.71875 70.06897 5646.160156 71.050018 15613.009766 72.081573 55280.71875 74.024643 3738.689941 85.076714 3137.75 85.614723 2591.790039 86.071922 2578.449951 88.076241 6436.660156 90.808037 6844.790039 91.054817 47814.53125 92.549942 6264.589844 93.532448 3654.379883 93.538712 2626.590088 95.060928 14797.110352 97.076553 47543.738281 98.060791 6456.939941 101.314133 2508.600098 105.070343 210759.71875 112.075996 4402.759766 112.087303 251255.015625 113.071312 68729.25 114.047592 2564.26001 114.055351 4971.790039 114.102913 92481.617188 115.086967 198198.671875 115.098824 4159.310059 116.07093 282858.25 117.069733 24200.509766 118.070801 4342.700195 118.077744 21799.429688 119.085831 460302.65625 129.114166 3276.26001 130.090332 3155.030029 130.097641 136841.5 130.10762 4800.899902 133.098022 9215.669922 140.082016 8750.969727 141.065842 10738.429688 150.091461 3028.169922 157.108429 35849.609375 158.092468 757365.1875 159.076721 27931.279297 161.067413 2661.75 161.071274 2775.679932 161.104309 25493.230469 161.132477 3902097.25 161.160721 22060.050781 175.118973 533273.3125 190.159393 10374.929688 206.153915 78068.203125 255.795639 3484.409912 258.185699 13478.849609 259.215942 15848.169922 260.200256 38396.128906 260.384613 2820.830078 285.195618 26328.710938 300.207428 22548.349609 302.221527 10175.950195 303.171112 4226.149902 303.206421 183069.0 303.242035 4649.990234 304.190491 365660.46875 319.248932 7452.160156 321.218384 6796.850098 328.20108 6297.410156 329.186218 5550.399902 345.228729 55382.160156 346.21228 487690.1875 363.238708 2729892.25 363.332428 20102.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016289128 PEPMASS=363.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(CCC[C@H](N)C(=O)O)C(=N)N)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23(19(21)22)10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H3,21,22)(H,25,26)/t13?,16-/m0/s1 INCHIAUX=WCSMHDGPFZUCFZ-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289128 SCANS=9017 52.506981 1463.640015 54.139389 1403.569946 57.07061 8291.110352 58.05217 1984.130005 60.056511 14295.799805 60.77177 1591.699951 64.031418 1570.150024 70.062187 2763.709961 70.065933 68637.976562 71.04985 2770.669922 72.081612 10948.980469 84.081291 2158.780029 90.807953 2005.949951 90.977203 8922.129883 91.054878 10043.740234 92.548973 2409.070068 92.553841 2705.679932 95.061096 2340.129883 97.076721 10147.900391 98.851257 1899.76001 103.053902 1911.050049 105.07019 42893.710938 107.086014 2040.099976 112.087257 51525.199219 113.071167 10450.629883 114.102768 16403.580078 115.079361 2390.969971 115.086906 40041.871094 116.070892 56720.488281 117.069923 3037.469971 118.077843 2299.949951 119.077103 4058.469971 119.085777 82876.429688 119.092598 1528.859985 125.824699 1949.380005 128.070892 3620.850098 130.097519 24661.949219 132.052094 1814.939941 133.097153 1673.119995 141.065903 3147.669922 144.081039 6721.410156 156.10202 9328.080078 157.108566 6205.509766 157.133606 2546.919922 158.092422 158235.859375 158.964218 7644.540039 159.076584 6164.660156 161.132401 784010.9375 174.702332 1818.670044 175.118881 115678.703125 175.290649 1907.810059 190.158646 2415.399902 206.154205 16412.800781 222.86174 1887.579956 226.531952 1904.51001 258.184631 2775.280029 260.200378 8918.410156 285.195038 5928.049805 300.207367 4724.859863 303.206055 45158.339844 304.190277 86978.0 321.214111 2039.5 345.229004 13590.730469 346.211975 122980.390625 346.255585 3667.76001 363.238495 728415.375 END IONS BEGIN IONS TITLE=CCMSLIB00016289130 PEPMASS=385.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(CCC[C@H](N)C(=O)O)C(=N)N)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23(19(21)22)10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H3,21,22)(H,25,26)/t13?,16-/m0/s1 INCHIAUX=WCSMHDGPFZUCFZ-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289130 SCANS=9018 52.569149 1161.869995 55.059971 1299.01001 63.10146 1326.079956 63.83382 1369.25 69.485992 1789.47998 72.300011 1441.23999 73.134583 1621.26001 74.10743 1533.130005 92.047089 1852.5 92.547028 2878.419922 92.553307 8844.120117 109.073738 2033.719971 120.296066 1462.550049 127.141701 1740.01001 134.068466 5206.430176 137.068497 26546.970703 151.095352 18131.300781 162.063828 6501.129883 173.677032 1590.400024 179.074966 3621.689941 179.090149 55850.460938 180.073639 10129.19043 197.100601 4134.379883 229.120071 4018.399902 245.863068 2041.52002 324.204163 2748.050049 325.188232 277781.15625 326.171448 29166.910156 341.230225 4114.02002 343.198334 6850.910156 367.210052 141725.3125 368.193665 48929.96875 385.22052 240360.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016289132 PEPMASS=385.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N(CCC[C@H](N)C(=O)O)C(=N)N)cc1 INCHI=InChI=1S/C19H30N4O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(24)23(19(21)22)10-4-5-16(20)18(25)26/h6-9,12-13,16H,4-5,10-11,20H2,1-3H3,(H3,21,22)(H,25,26)/t13?,16-/m0/s1 INCHIAUX=WCSMHDGPFZUCFZ-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289132 SCANS=9019 51.072449 1198.709961 68.91523 1416.209961 88.846237 1398.369995 92.549828 2427.97998 96.951607 1374.380005 104.757637 1437.26001 107.97847 1547.26001 137.068192 3158.070068 151.09549 2081.469971 179.090302 9895.94043 325.0578 1534.349976 325.188324 39430.789062 326.171417 4220.72998 367.210754 18945.109375 368.195068 5786.25 385.221039 29833.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016289134 PEPMASS=321.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_ornithine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)20-10-4-5-16(19)18(22)23/h6-9,12-13,16H,4-5,10-11,19H2,1-3H3,(H,20,21)(H,22,23)/t13?,16-/m0/s1 INCHIAUX=KEBUEKGPGWZRHL-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:2764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289134 SCANS=9020 51.19965 1191.51001 57.07077 2750.199951 70.065826 6016.919922 71.404053 1302.5 72.081619 2693.97998 73.084747 1795.910034 88.039902 5096.310059 88.616508 1281.689941 91.054764 4249.220215 92.550667 6216.640137 101.071472 38150.96875 105.070358 12500.799805 108.200577 1418.25 116.070923 29915.269531 117.070763 1599.930054 119.085899 32757.460938 133.097412 12521.889648 159.116867 5546.970215 160.120392 3649.280029 161.132477 322908.6875 205.177994 2405.139893 246.184952 9698.290039 247.480637 1473.130005 257.873566 1526.920044 258.184692 4681.120117 276.194824 3091.419922 289.157745 2416.610107 289.190887 92413.992188 289.224213 2877.040039 303.214539 6051.509766 321.225342 21627.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016289136 PEPMASS=321.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_ornithine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-12(2)11-14-6-8-15(9-7-14)13(3)17(21)20-10-4-5-16(19)18(22)23/h6-9,12-13,16H,4-5,10-11,19H2,1-3H3,(H,20,21)(H,22,23)/t13?,16-/m0/s1 INCHIAUX=KEBUEKGPGWZRHL-VYIIXAMBSA-N PUBMED=Hu_699.mzML:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289136 SCANS=9021 57.699471 1355.420044 59.135269 1355.73999 68.755257 1258.170044 70.065964 15525.040039 72.327377 1131.97998 76.138313 1356.050049 78.782913 1272.47998 80.627113 1169.829956 91.055237 2543.310059 92.548286 1887.390015 92.553139 2459.550049 100.67794 1350.319946 105.070396 6749.810059 115.086906 52235.089844 116.070961 6654.839844 119.085716 14474.540039 127.597633 1351.280029 133.097 2210.669922 158.060547 2079.800049 161.121765 1248.589966 161.132401 112229.382812 161.152496 1992.22998 285.194885 7071.339844 303.206573 12300.120117 304.190857 6156.200195 321.124268 2045.439941 321.21463 2907.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016289138 PEPMASS=338.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_D-methionine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO3S/c1-12(2)11-14-5-7-15(8-6-14)13(3)17(20)19-16(18(21)22)9-10-23-4/h5-8,12-13,16H,9-11H2,1-4H3,(H,19,20)(H,21,22)/t13?,16-/m1/s1 INCHIAUX=SBSFESYTXKEXDU-FQNRMIAFSA-N PUBMED=Hu_699.mzML:scan:2864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289138 SCANS=9022 53.684761 46147.980469 56.047939 95882.828125 56.05043 1013618.75 57.070831 630571.875 58.742279 47912.148438 58.908772 51470.480469 61.011539 482581.8125 87.026871 98803.179688 91.054832 682313.0 92.547371 154431.84375 92.553833 268253.75 101.071388 75121.390625 102.055618 333756.96875 103.05407 62019.320312 104.053291 6629688.5 105.064308 41899.980469 105.070297 2942918.5 117.069817 524304.375 118.078033 316466.0625 119.085808 6316734.0 119.094749 110553.90625 120.089027 67912.921875 120.510674 63902.070312 122.221031 58972.25 133.031815 2963995.0 133.101959 95971.453125 134.340866 72185.976562 150.058365 10635497.0 161.104233 362708.71875 161.132431 55960960.0 161.160538 335664.21875 162.135941 510412.28125 163.138718 296950.4375 164.142868 72369.398438 200.770798 70349.84375 244.170151 708799.125 290.1745 3380744.5 291.19632 90205.703125 292.17157 688896.8125 292.200073 223382.9375 338.177094 274486.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016289140 PEPMASS=360.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_D-methionine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO3S/c1-12(2)11-14-5-7-15(8-6-14)13(3)17(20)19-16(18(21)22)9-10-23-4/h5-8,12-13,16H,9-11H2,1-4H3,(H,19,20)(H,21,22)/t13?,16-/m1/s1 INCHIAUX=SBSFESYTXKEXDU-FQNRMIAFSA-N PUBMED=Hu_699.mzML:scan:2868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289140 SCANS=9023 51.92984 1188.75 53.814758 1217.75 56.48822 1274.0 61.345959 1237.619995 67.054611 1297.75 81.463547 1303.599976 84.049492 1501.420044 84.638542 1498.76001 92.324173 1603.290039 92.54882 3076.050049 92.554283 3353.350098 99.481697 1589.98999 119.028763 1283.650024 131.974442 2239.399902 155.117783 2314.52002 159.116241 1984.280029 161.09613 2265.879883 161.132416 5742.870117 172.040085 12070.950195 229.119843 30873.810547 229.140778 2415.199951 244.095154 1774.160034 246.186951 1944.030029 251.102402 16518.390625 256.573669 1522.290039 312.157776 2678.080078 360.159882 229171.90625 360.222626 58619.679688 360.256317 1766.089966 360.267792 2690.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016289142 PEPMASS=276.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_2-methylbutylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)C(C)c1ccc(CC(C)C)cc1 INCHI=InChI=1S/C18H29NO/c1-6-14(4)12-19-18(20)15(5)17-9-7-16(8-10-17)11-13(2)3/h7-10,13-15H,6,11-12H2,1-5H3,(H,19,20) INCHIAUX=JFYMPEQKAALETH-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:3020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289142 SCANS=9024 56.118599 124144.9375 56.548611 106164.140625 57.070831 911342.125 65.580437 118177.703125 69.056908 151385.515625 71.086273 948729.3125 88.112694 4250251.5 91.054977 692515.3125 92.549629 831615.8125 105.070343 6840624.0 107.086113 226297.3125 114.128113 482365.03125 117.07029 341507.3125 119.077232 226591.765625 119.085777 5602185.5 128.432983 157810.328125 132.08075 532827.9375 133.064987 296873.0625 133.101135 242685.578125 150.091553 3613934.25 153.333069 140742.8125 161.132462 64856588.0 161.159897 354310.5 206.1539 5952810.0 220.169678 2274524.25 240.734985 157726.375 276.17038 457571.8125 276.232086 84554664.0 276.295654 611964.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016289144 PEPMASS=322.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-aspartate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1 INCHI=InChI=1S/C17H23NO5/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)18-14(17(22)23)9-15(19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/p-2/t11?,14-/m0/s1 INCHIAUX=JVVIRHUMGDELPC-IAXJKZSUSA-L PUBMED=Hu_699.mzML:scan:2015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289144 SCANS=9025 57.070789 72763.046875 71.120758 7956.75 74.024437 64248.730469 74.157547 6424.029785 77.040031 6768.439941 85.261307 8151.839844 88.039948 245143.984375 91.054764 84249.320312 92.5485 23296.679688 92.55471 15664.339844 104.062248 7504.910156 105.070343 393119.4375 116.034592 130470.59375 117.070358 46713.539062 118.077873 51286.0 119.085823 890132.5625 133.101166 9406.679688 134.044876 994311.9375 161.104324 51862.941406 161.110733 39925.640625 161.132462 8692486.0 161.160431 54762.71875 206.153305 12358.080078 216.137894 18816.900391 242.541779 7468.080078 244.697296 8250.679688 276.159363 22337.410156 304.153992 48201.628906 322.163422 14393.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016289147 PEPMASS=339.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-aspartate (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1 INCHI=InChI=1S/C17H23NO5/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)18-14(17(22)23)9-15(19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/p-2/t11?,14-/m0/s1 INCHIAUX=JVVIRHUMGDELPC-IAXJKZSUSA-L PUBMED=Hu_699.mzML:scan:1988 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289147 SCANS=9026 57.070721 3289.22998 57.088982 1200.719971 71.325142 1469.26001 73.467163 1280.170044 74.02449 2456.669922 79.984596 1486.609985 88.039932 10943.650391 91.054817 4335.080078 92.55352 5053.339844 105.070427 16075.400391 115.326637 1579.469971 116.03447 6171.72998 117.070107 2261.199951 118.078056 2611.879883 119.0858 34708.539062 134.044846 63030.371094 140.783356 1747.640015 159.262131 1571.719971 161.132462 420301.84375 203.33429 1730.219971 215.708435 1530.589966 218.02034 1584.420044 268.230103 1656.180054 276.160492 3157.389893 304.154419 6901.22998 322.164703 15919.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016289149 PEPMASS=342.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_dopamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCc2ccc(O)c(O)c2)cc1 INCHI=InChI=1S/C21H27NO3/c1-14(2)12-16-4-7-18(8-5-16)15(3)21(25)22-11-10-17-6-9-19(23)20(24)13-17/h4-9,13-15,23-24H,10-12H2,1-3H3,(H,22,25) INCHIAUX=MGONXGZEXQGSCZ-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:2805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289149 SCANS=9027 57.068539 2067.379883 57.07082 26785.339844 65.039413 4096.709961 65.448341 1576.869995 81.070297 2680.76001 91.05481 170511.328125 91.059402 2125.310059 91.063217 2665.129883 92.549797 6428.209961 103.054909 1791.52002 105.070297 130637.757812 109.065109 12236.669922 117.070152 19669.449219 118.07769 11788.040039 119.049454 121569.851562 119.056557 1698.959961 119.085831 286135.40625 133.101456 6480.549805 137.037766 9543.769531 137.059769 1371985.625 137.081345 9905.040039 150.091827 2352.409912 152.070557 2180.189941 154.086243 626079.25 161.104294 15168.030273 161.132477 2401273.75 161.160324 13892.459961 161.193329 2535.340088 203.105957 3794.929932 206.154099 15216.700195 323.694885 1933.920044 325.177582 3121.01001 342.206085 239258.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016289151 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C17H24N2O4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)19-14(17(22)23)9-15(18)20/h4-7,10-11,14H,8-9H2,1-3H3,(H2,18,20)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AHNHUIODQVRBOM-IAXJKZSUSA-N PUBMED=Hu_699.mzML:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289151 SCANS=9028 57.06852 1565.98999 57.070759 17081.009766 58.989441 1411.280029 68.206078 1682.5 70.02932 5923.040039 70.065742 2992.030029 73.033951 1600.930054 74.024513 12414.30957 79.691208 1696.880005 87.055931 79733.0625 88.034828 3419.929932 88.039917 53227.988281 91.054771 20188.609375 92.548866 7115.330078 96.779182 1832.560059 98.023849 1912.849976 99.00843 4369.680176 104.973228 1655.430054 105.070312 86477.398438 105.076057 1584.209961 106.291451 1967.800049 109.975327 1536.540039 115.086891 12088.959961 116.034508 16102.099609 117.070107 13187.25 118.077919 7599.830078 118.783791 1661.839966 119.0858 173670.484375 119.092323 2997.649902 119.094727 3095.189941 133.060822 209853.578125 133.100723 4667.660156 142.82106 1736.189941 150.091705 2455.530029 161.104202 12370.5 161.110748 8613.200195 161.132431 1913764.625 161.160477 11307.5 161.168747 5867.52002 161.184891 3272.100098 188.144104 3330.689941 206.154129 38689.800781 216.138367 20205.0 262.143402 8992.889648 276.159851 18986.490234 303.172333 1964.939941 303.207458 2893.419922 304.154083 157306.875 321.181335 5113.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016289153 PEPMASS=343.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C17H24N2O4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)19-14(17(22)23)9-15(18)20/h4-7,10-11,14H,8-9H2,1-3H3,(H2,18,20)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AHNHUIODQVRBOM-IAXJKZSUSA-N PUBMED=Hu_699.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289153 SCANS=9029 70.759598 1301.550049 79.301277 1426.829956 80.075951 1391.930054 85.789513 2108.169922 91.054817 2963.77002 91.493362 1921.469971 92.552231 6732.939941 109.037369 3849.48999 110.022003 3797.709961 115.891029 1563.709961 117.391273 1977.400024 118.11039 1566.819946 119.049294 5667.549805 135.067825 1662.890015 136.075912 6092.97998 137.032196 3582.060059 138.016098 23429.75 155.042664 236968.5625 161.132492 3856.389893 162.055069 6416.890137 164.107391 4823.950195 181.554657 1545.579956 193.383774 1910.599976 208.096558 20192.390625 210.126862 1958.160034 228.135864 9104.589844 229.119553 25218.939453 231.755447 1748.01001 234.076019 3468.48999 236.128647 3250.530029 252.086243 2895.159912 254.151215 47811.5 270.185089 2622.639893 280.117004 15190.450195 297.155884 4353.060059 299.172943 2202.580078 325.149994 2135.639893 326.135956 259826.859375 343.077393 4112.799805 343.162537 577546.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016289155 PEPMASS=340.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_guanine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)Nc2nc3[nH]cnc3c(=O)[nH]2)cc1 INCHI=InChI=1S/C18H21N5O2/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(24)22-18-21-15-14(17(25)23-18)19-9-20-15/h4-7,9-11H,8H2,1-3H3,(H3,19,20,21,22,23,24,25) INCHIAUX=WRRBMRZXDSBQKO-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:2330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289155 SCANS=9030 79.452049 1396.849976 82.878593 1671.209961 92.550308 2613.47998 105.070396 4743.720215 110.035263 3329.100098 118.013008 1369.540039 119.085876 10743.419922 128.045715 2791.040039 135.029892 1767.300049 152.047058 1493.189941 152.056671 143340.953125 153.040787 14935.469727 160.501663 1604.209961 161.132492 52528.859375 228.135345 13367.049805 268.266144 1472.699951 322.165222 1910.349976 340.17337 87459.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016289157 PEPMASS=362.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_guanine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)Nc2nc3[nH]cnc3c(=O)[nH]2)cc1 INCHI=InChI=1S/C18H21N5O2/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(24)22-18-21-15-14(17(25)23-18)19-9-20-15/h4-7,9-11H,8H2,1-3H3,(H3,19,20,21,22,23,24,25) INCHIAUX=WRRBMRZXDSBQKO-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:2347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289157 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289157 SCANS=9031 51.888031 1421.839966 59.90398 1208.209961 64.461838 1322.640015 79.197647 1347.599976 82.891991 1320.959961 90.653847 1574.859985 92.547974 1443.410034 92.55323 3349.149902 98.060417 8861.089844 118.817337 1359.030029 139.424835 1427.699951 159.479538 1477.829956 174.038177 5863.839844 174.938889 1654.680054 198.123337 5673.160156 203.332397 1584.650024 224.103012 3343.320068 226.157944 1837.900024 270.144196 15788.339844 347.126801 1506.060059 362.15802 137094.96875 364.435211 1782.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016289159 PEPMASS=349.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_tryptamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26) INCHIAUX=RQALFBAYWUEKQO-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289159 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289159 SCANS=9032 57.07095 269625.625 58.11916 87786.859375 58.590988 84374.976562 65.939087 88611.226562 67.073914 100862.796875 79.516022 92792.296875 91.054871 417863.75 92.549393 555591.8125 99.106812 128094.65625 99.162727 115720.226562 105.070312 1423070.75 115.054298 158194.53125 117.07016 1122007.5 119.085838 2544481.25 132.080734 252524.59375 138.908188 112133.789062 143.072784 603442.0 144.050766 157793.09375 144.057419 268435.625 144.080811 53769976.0 144.099045 210182.96875 144.103745 276066.28125 145.064163 149858.15625 155.060211 206441.234375 161.095779 364992.3125 161.107361 2896914.75 161.132401 22507110.0 206.153961 1612343.625 232.168961 256544.984375 303.205444 423721.65625 304.204681 245179.859375 308.487915 127463.226562 332.2005 2259520.75 349.226898 2412049.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289161 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 INCHI=InChI=1S/C18H25NO5/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)19-15(18(23)24)8-9-16(20)21/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/p-2/t12?,15-/m0/s1 INCHIAUX=APQHEQBOKOQREZ-CVRLYYSRSA-L PUBMED=Hu_699.mzML:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289161 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289161 SCANS=9033 52.011379 16807.470703 56.050499 22283.820312 56.4114 15652.25 57.068081 25451.029297 57.07082 295342.9375 59.122459 17173.359375 76.389572 19386.060547 77.039627 20366.970703 84.045067 1754847.875 91.05481 337549.0 92.550613 99553.5625 97.554817 21713.189453 102.055458 1255345.125 103.054703 32627.220703 105.064453 24121.789062 105.070343 1405075.375 115.054283 27451.570312 117.070084 269989.5 118.07785 207108.453125 119.085838 3332134.25 130.050018 3356632.5 133.10141 46970.738281 138.093018 18613.800781 148.060455 4656195.0 149.062866 24047.550781 161.080078 35420.320312 161.104218 189585.90625 161.132477 27386418.0 161.154526 131401.46875 161.160477 144134.203125 208.986847 25381.449219 247.582886 21534.429688 290.17453 107143.046875 296.347809 20979.560547 318.169739 39756.730469 336.181549 175535.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016289163 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 INCHI=InChI=1S/C18H25NO5/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)19-15(18(23)24)8-9-16(20)21/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/p-2/t12?,15-/m0/s1 INCHIAUX=APQHEQBOKOQREZ-CVRLYYSRSA-L PUBMED=Hu_699.mzML:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289163 SCANS=9034 51.176991 1505.390015 52.22271 1566.349976 56.050541 4533.149902 57.070801 38576.929688 57.073582 2041.180054 79.055199 3146.73999 84.045052 212776.96875 85.029259 3942.27002 85.076736 8049.709961 86.042084 2216.280029 86.05545 4144.470215 86.060677 74247.117188 86.82663 1685.560059 91.054749 48885.289062 92.55101 4423.0 95.004883 1802.72998 95.554337 1861.660034 102.055412 156206.5625 102.686707 2000.76001 103.054802 4311.129883 103.086807 2847.840088 104.062363 2808.449951 105.060028 2729.030029 105.070297 204426.828125 107.19931 1874.189941 117.070099 31690.230469 118.077904 21384.009766 119.068008 2452.360107 119.085793 454054.21875 130.049973 420392.09375 131.033981 3200.899902 131.085541 2367.449951 133.101379 6895.109863 148.06041 560283.375 161.072266 3597.590088 161.096359 10738.429688 161.104263 23713.769531 161.132431 3655208.0 161.160446 20623.279297 161.175537 3584.439941 161.184479 5319.450195 274.178711 5445.02002 290.175323 14377.480469 291.206451 33133.738281 294.934265 2371.98999 331.080444 2205.840088 336.179657 21229.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016289165 PEPMASS=358.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 INCHI=InChI=1S/C18H25NO5/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)19-15(18(23)24)8-9-16(20)21/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/p-2/t12?,15-/m0/s1 INCHIAUX=APQHEQBOKOQREZ-CVRLYYSRSA-L PUBMED=Hu_699.mzML:scan:2086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289165 SCANS=9035 80.713783 1364.25 92.551483 6433.259766 100.75174 1352.75 124.03717 3779.389893 143.428879 1682.75 152.031891 8275.360352 170.042297 15307.320312 181.387985 1769.869995 229.119781 11520.259766 340.151062 3348.280029 358.162079 204529.875 END IONS BEGIN IONS TITLE=CCMSLIB00016289167 PEPMASS=358.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 INCHI=InChI=1S/C18H25NO5/c1-11(2)10-13-4-6-14(7-5-13)12(3)17(22)19-15(18(23)24)8-9-16(20)21/h4-7,11-12,15H,8-10H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/p-2/t12?,15-/m0/s1 INCHIAUX=APQHEQBOKOQREZ-CVRLYYSRSA-L PUBMED=Hu_699.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289167 SCANS=9036 54.500061 1192.689941 56.78569 1387.619995 73.745178 1323.5 91.054741 1728.400024 92.55085 7302.149902 119.039886 1431.449951 119.048813 1572.219971 120.052757 1546.369995 124.037132 5135.049805 136.075531 5804.609863 137.079361 5764.220215 141.240845 1683.650024 152.031586 12226.610352 162.055695 1700.930054 165.110443 2564.219971 170.042404 13716.459961 180.065506 3701.530029 181.068558 4576.319824 225.05809 1487.0 229.119675 14432.480469 252.086487 2729.0 253.089203 13363.700195 263.996002 1651.540039 299.094757 1838.439941 340.151917 4741.549805 358.162109 281718.125 END IONS BEGIN IONS TITLE=CCMSLIB00016289169 PEPMASS=393.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C24H28N2O3/c1-15(2)12-17-8-10-18(11-9-17)16(3)23(27)26-22(24(28)29)13-19-14-25-21-7-5-4-6-20(19)21/h4-11,14-16,22,25H,12-13H2,1-3H3,(H,26,27)(H,28,29)/t16?,22-/m0/s1 INCHIAUX=WZCPSIQOIRQJES-XLDIYJRPSA-N PUBMED=Hu_699.mzML:scan:2912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289169 SCANS=9037 57.070782 407867.125 57.20784 62166.710938 70.600693 67637.757812 75.109032 62235.351562 80.181252 57843.929688 85.631538 63043.089844 89.692711 75702.023438 91.054642 714667.125 92.552406 549414.1875 102.823219 66468.75 105.070374 2511552.5 115.054817 184887.703125 117.057793 98471.632812 117.070236 553581.125 118.065407 1076273.875 118.077507 377548.6875 119.077202 168234.078125 119.085854 5965562.5 119.094833 118525.960938 130.065308 2071746.875 132.080963 1691106.75 133.100952 104353.148438 142.065125 454802.6875 143.073029 147907.359375 144.080841 1222923.875 146.060074 6684668.0 159.091705 10688384.0 160.075378 286324.625 161.132477 39686568.0 161.159927 200751.1875 169.076584 90203.796875 170.060333 913340.9375 187.086334 290674.71875 188.070602 19806534.0 205.097137 5501595.5 206.15387 268757.125 208.688324 72076.570312 216.138687 474142.90625 216.703781 72211.929688 219.151672 75352.851562 232.170578 78696.992188 246.14946 141858.9375 330.183228 119237.953125 347.211334 2649431.0 375.206207 216152.53125 376.190399 106574.929688 393.214996 207512.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016289171 PEPMASS=415.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Ibuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C24H28N2O3/c1-15(2)12-17-8-10-18(11-9-17)16(3)23(27)26-22(24(28)29)13-19-14-25-21-7-5-4-6-20(19)21/h4-11,14-16,22,25H,12-13H2,1-3H3,(H,26,27)(H,28,29)/t16?,22-/m0/s1 INCHIAUX=WZCPSIQOIRQJES-XLDIYJRPSA-N PUBMED=Hu_699.mzML:scan:2917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289171 SCANS=9038 58.05534 1580.060059 65.287842 1783.819946 69.237251 1915.550049 82.626404 2080.399902 88.420464 1847.719971 92.548943 4373.950195 92.554909 3634.75 100.618217 2152.800049 119.085693 3787.629883 134.50322 1909.76001 136.491165 2006.890015 161.13179 2635.600098 180.592911 1930.030029 181.07338 24678.679688 182.057831 3647.209961 210.052933 3245.550049 227.078415 15551.75 229.119995 29148.109375 369.19223 2527.27002 415.198792 273505.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016289173 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=Hu_699.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289173 SCANS=9039 52.031422 2481.699951 55.030048 4300.089844 56.514462 2343.330078 57.034351 4853.970215 61.098751 3128.26001 69.034187 4216.859863 69.421288 2606.159912 69.566208 3154.320068 76.467644 2692.300049 77.321228 2581.050049 85.028976 6448.660156 91.429176 3287.26001 92.550758 7258.790039 109.05117 15796.230469 110.035217 63020.789062 115.03907 5642.0 128.045731 45977.949219 130.15921 21454.509766 131.162476 24525.619141 133.049515 11760.490234 134.04631 9666.139648 135.021927 1944.699951 135.03009 137947.828125 136.014008 7038.040039 147.904022 3275.860107 152.009171 6644.169922 152.030823 34520.371094 152.036728 24610.169922 152.056671 5711777.0 152.082275 36813.890625 152.105469 4418.290039 152.110321 5951.009766 153.040649 423692.75 154.024368 8894.610352 174.039078 4426.390137 202.5625 3151.27002 255.997589 3216.48999 280.861176 3143.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016289175 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=Hu_699.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289175 SCANS=9040 55.018661 13540.179688 55.030182 11125.19043 57.034248 22918.75 61.02903 7462.600098 68.311417 6716.72998 69.034157 25778.689453 71.01339 11146.200195 73.029083 18600.199219 73.623352 5695.680176 82.119232 6752.399902 85.028976 27927.119141 92.552002 14090.509766 97.028763 11734.349609 100.838074 6417.950195 103.039436 6770.25 107.035553 8179.100098 109.051224 53807.648438 110.035217 268443.5625 115.039459 22950.759766 128.036133 12248.05957 128.045639 191942.40625 133.049561 32684.849609 134.046356 42884.191406 135.015198 10664.709961 135.030167 726910.875 135.045166 9449.299805 136.014359 26685.990234 152.007828 24147.679688 152.030899 146107.125 152.036652 99557.679688 152.056686 21514840.0 152.076828 110521.78125 152.082657 124069.507812 152.089859 60401.449219 152.097092 26990.890625 152.103226 12157.19043 153.040634 1425402.25 154.02507 32612.669922 162.554276 6986.0 170.092941 8043.109863 284.097382 11625.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016289177 PEPMASS=306.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=Hu_699.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289177 SCANS=9041 50.322701 1093.689941 59.668968 1307.880005 62.65554 1269.400024 71.987793 1286.459961 80.948318 4658.160156 84.974083 1323.72998 92.55011 4014.209961 107.605713 1308.290039 119.494598 1491.060059 121.053017 1650.459961 127.920753 1281.380005 128.506912 1489.609985 133.064804 1845.939941 152.725769 1333.650024 168.75235 1609.910034 174.038589 226113.703125 189.789703 1523.920044 190.122559 1655.800049 306.080597 39528.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016289180 PEPMASS=306.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=Hu_699.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289180 SCANS=9042 56.74036 1778.150024 60.083351 2236.139893 66.603172 2098.909912 67.790756 2338.320068 82.584351 1994.959961 92.551277 12672.179688 133.064331 2951.73999 173.972015 4165.22998 173.9897 4145.939941 173.998566 6695.180176 174.007278 22634.25 174.013611 18779.550781 174.038605 3115145.25 174.063461 15792.009766 174.069855 20420.689453 174.07901 8260.950195 174.096771 4751.390137 174.114166 2882.830078 192.04921 8824.830078 201.808411 2319.620117 260.568237 2297.840088 303.730133 2391.280029 306.080505 567883.625 END IONS BEGIN IONS TITLE=CCMSLIB00016289182 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosine 5'-monophosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=Hu_699.mzML:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289182 SCANS=9043 50.974979 2935.669922 53.592411 3352.629883 57.101879 2856.830078 69.034241 15075.099609 69.584358 3064.72998 80.948303 5064.779785 85.518707 3397.449951 87.940117 3303.01001 92.551277 14189.709961 97.022408 7881.709961 97.028908 277397.90625 97.035294 7403.700195 98.98484 12617.639648 119.035156 23483.429688 123.899773 3826.080078 128.720139 3962.830078 135.053802 4763.77002 136.010071 4129.959961 136.028061 8085.899902 136.034241 11689.570312 136.040085 38379.640625 136.044556 33189.039062 136.061813 5799718.0 136.078613 30014.5 136.083588 39438.828125 136.095718 8018.799805 136.107681 7582.580078 137.045624 43082.730469 174.039154 28772.5 175.041626 3224.600098 178.072693 8292.389648 196.020996 5591.040039 203.487488 3744.379883 250.094528 22424.210938 307.082977 6889.120117 348.069977 136582.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016289184 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosine 5'-monophosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=Hu_699.mzML:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289184 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289184 SCANS=9044 55.210678 1435.630005 62.201931 1599.449951 69.034073 2878.320068 97.022491 2614.5 97.028923 95294.773438 97.033813 2002.560059 97.035294 3230.800049 97.919006 1896.910034 119.035172 9141.339844 119.1091 1749.939941 136.010376 2049.330078 136.034195 5207.080078 136.0401 13750.089844 136.044632 14239.459961 136.061829 2230684.0 136.07872 9671.780273 136.083603 15903.80957 136.102859 2473.909912 136.106339 2242.360107 137.045944 16560.539062 146.455933 1819.0 174.038681 19815.039062 175.042679 11830.959961 250.092789 8639.25 268.75882 1911.069946 306.08075 3024.409912 307.083191 12567.950195 348.069458 44078.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016289186 PEPMASS=370.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosine 5'-monophosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=Hu_699.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289186 SCANS=9045 51.192219 1513.410034 64.703499 1355.02002 80.94838 3287.48999 92.550209 3934.899902 97.028816 38060.640625 119.010536 141273.078125 119.017563 2488.080078 120.966293 219028.921875 120.973312 3103.659912 136.046478 2421.620117 136.061768 122586.382812 136.070023 1426.339966 137.021194 2732.570068 138.976379 4922.819824 158.043625 489512.59375 175.984589 7826.660156 198.576065 1786.76001 204.393097 1781.310059 216.987686 5775.790039 234.997528 100018.171875 238.009201 2954.350098 250.093155 118748.523438 268.10379 4920.839844 272.07489 29271.140625 284.545044 1762.380005 290.085297 6497.850098 343.929871 1830.02002 370.051941 75672.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016289188 PEPMASS=370.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosine 5'-monophosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=Hu_699.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289188 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289188 SCANS=9046 54.99826 1323.849976 61.965221 1203.359985 76.916847 1661.290039 77.564827 1460.459961 92.550926 3881.830078 95.392441 1537.119995 97.028877 1841.920044 100.935959 1400.98999 109.350372 1663.390015 110.085777 1459.640015 119.010597 10500.200195 119.603157 1734.459961 120.966118 15413.849609 127.290321 1490.959961 134.574341 1629.310059 136.061859 11905.5 158.030548 1807.859985 158.043716 43547.300781 192.03714 3209.149902 197.023438 1795.030029 198.704498 1530.209961 210.046951 13860.700195 220.03183 5200.47998 228.056793 1708.469971 234.997345 8546.320312 238.041824 16060.94043 250.070953 1902.0 250.093018 9608.459961 272.075989 1950.469971 370.051575 5563.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016289190 PEPMASS=152.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(N1)=NC(NC=N2)=C2C1=O INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289190 SCANS=9047 51.956059 2044.390015 53.01466 3449.939941 55.02998 6077.029785 57.001709 2470.459961 76.710793 2969.139893 80.02491 2678.149902 82.040627 9260.299805 90.861557 2796.110107 92.551064 12674.230469 97.009804 3768.290039 99.512497 5639.040039 101.025703 2895.51001 107.035583 8299.219727 109.05127 79627.59375 110.035217 390703.0625 119.036003 4591.870117 124.039948 3887.01001 128.019577 3566.72998 128.045563 324010.53125 129.020264 8293.919922 134.046188 66981.65625 135.03009 268741.90625 136.014282 11238.410156 147.031097 6507.640137 152.008301 5338.140137 152.02359 15574.830078 152.030746 38744.878906 152.036636 23651.160156 152.056641 6119348.5 152.076813 34022.671875 152.08226 40075.910156 152.097122 9415.30957 152.112534 3864.350098 152.117798 4679.509766 152.248352 3199.409912 153.014801 11514.799805 153.019867 7483.189941 153.040588 1501131.0 153.066208 10928.80957 154.024628 49239.25 167.056183 3019.409912 171.05188 3119.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016289192 PEPMASS=152.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(N1)=NC(NC=N2)=C2C1=O INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=Hu_699.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289192 SCANS=9048 54.56958 1068.640015 55.03006 2513.070068 74.415207 1152.01001 74.818527 1138.069946 82.040901 2060.199951 85.396042 1325.790039 88.004807 1405.119995 88.023529 1770.969971 92.550232 9933.259766 99.512543 2160.679932 101.025642 5074.620117 105.00386 3233.159912 106.00444 6141.790039 107.035683 2859.939941 109.01886 1642.079956 109.051224 17100.359375 110.03524 82726.273438 111.010696 1523.079956 115.161102 1320.76001 119.035957 5171.0 124.014557 1906.099976 124.075699 1814.890015 128.019531 1635.51001 128.045624 74062.09375 128.053253 902.710022 128.986115 1968.849976 129.020218 18679.560547 134.046158 14680.379883 135.03009 90448.757812 135.045029 1737.819946 135.151215 1436.430054 136.014267 4317.290039 144.528244 1734.849976 146.030716 1744.310059 147.031342 7801.740234 152.031006 9594.019531 152.036789 8984.099609 152.056656 1703866.875 152.077087 9267.179688 152.082184 12597.129883 152.096313 1447.73999 152.105087 2681.300049 153.040634 530700.25 153.065384 2395.360107 154.024582 11062.790039 171.051392 2764.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016289194 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-aminosalicylic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Minions SMILES=OC1=CC=C(C=C1C(O)=O)N INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) INCHIAUX=KBOPZPXVLCULAV-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289194 SCANS=9049 51.31052 2449.27002 52.019169 4857.720215 53.00106 2953.449951 53.003189 5103.240234 53.039341 17779.240234 54.034801 4662.439941 63.024021 10153.790039 64.475693 3000.909912 65.039436 9946.799805 65.689827 3363.909912 67.401863 2804.389893 68.188568 2968.51001 75.061241 4015.25 80.050087 565003.5625 81.034248 10476.400391 82.6605 4603.370117 92.050003 102845.023438 92.546967 3958.02002 92.552353 11130.669922 108.044693 3530722.5 108.060066 23821.429688 109.052338 7316.709961 135.99913 5202.660156 136.011368 10126.669922 136.017548 32212.849609 136.022034 27573.900391 136.03923 4595668.0 136.056625 22771.75 136.060974 37187.019531 136.066772 10463.299805 136.073105 6669.390137 153.125412 6073.580078 154.001053 15061.349609 154.023651 80039.9375 154.029175 82715.523438 154.049744 13586724.0 154.06987 55079.011719 154.076096 97768.0 154.08342 34942.671875 154.090744 22466.25 154.10556 10544.650391 154.113129 5637.700195 154.133865 42592.429688 154.98172 5024.589844 155.054489 7419.870117 156.054581 23101.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016289196 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-aminosalicylic acid_phenylpropionic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Minions SMILES=OC1=CC=C(C=C1C(O)=O)NC(CCC2=CC=CC=C2)=O INCHI=InChI=1S/C16H15NO4/c18-14-8-7-12(10-13(14)16(20)21)17-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,18H,6,9H2,(H,17,19)(H,20,21) INCHIAUX=GXNJXIGSJHSCOC-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:2145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289196 SCANS=9050 57.070499 1532.540039 60.737831 1178.650024 60.933411 1474.900024 67.491219 1074.969971 79.055077 1458.900024 83.439957 1197.880005 85.06485 1455.670044 92.549187 5656.299805 101.048523 1272.51001 105.070053 5652.790039 107.086197 1545.699951 112.075996 2301.030029 112.6726 1192.25 115.086922 8431.839844 123.080643 8150.890137 123.115761 1332.949951 123.696274 1313.109985 125.551323 1324.319946 129.102325 6232.839844 133.064728 120917.617188 133.073502 2423.189941 136.039246 2039.800049 152.034256 4968.75 170.11702 9634.299805 181.72052 1469.369995 184.170135 2221.0 198.18486 2738.590088 215.175354 3788.98999 215.210022 1626.640015 221.670563 1378.400024 230.485413 1267.329956 241.189728 6959.939941 268.096039 13742.69043 286.106812 53059.789062 305.616211 1443.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016289198 PEPMASS=331.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-hydroxy-butyric-acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C17H24O5/c1-10(2)16(22-15(19)9-11(3)18)14-7-5-13(6-8-14)12(4)17(20)21/h5-8,10-12,16,18H,9H2,1-4H3,(H,20,21) INCHIAUX=CWJZCCXWDDQPGI-UHFFFAOYSA-N PUBMED=OH_IBU_C11.mzML:scan:2520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289198 SCANS=9051 51.279671 1706.560059 55.05518 1712.900024 58.066029 1407.98999 61.261662 1475.599976 61.519039 1629.410034 81.070229 1902.589966 82.786797 2104.719971 84.081543 2630.5 90.241547 1881.819946 91.054916 13418.620117 92.553413 7064.140137 93.070442 1849.589966 105.070137 9651.339844 107.049583 70485.34375 117.070259 52950.089844 119.085732 26291.849609 119.093651 2870.25 121.10125 2656.040039 123.091766 9419.839844 127.036743 503080.59375 127.055687 2929.679932 127.086678 6654.169922 129.102661 11527.799805 130.105743 13417.519531 131.085632 13590.19043 131.107498 5096.52002 132.109604 2487.540039 135.080444 4543.819824 145.047775 2107.01001 145.064743 6027.930176 147.080704 3202.129883 159.116867 208647.71875 162.600266 1762.339966 163.075302 256537.15625 177.091003 26543.539062 177.127777 3360.830078 179.118713 2784.409912 183.114273 2414.889893 187.111649 16200.070312 205.122284 203298.328125 213.204102 2048.23999 215.210052 1955.900024 227.104111 128891.921875 232.169846 12989.639648 277.21701 2110.889893 295.226776 3391.040039 331.151367 650094.875 331.234955 7073.25 END IONS BEGIN IONS TITLE=CCMSLIB00016289200 PEPMASS=326.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-hydroxy-butyric-acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C17H24O5/c1-10(2)16(22-15(19)9-11(3)18)14-7-5-13(6-8-14)12(4)17(20)21/h5-8,10-12,16,18H,9H2,1-4H3,(H,20,21) INCHIAUX=CWJZCCXWDDQPGI-UHFFFAOYSA-N PUBMED=OH_IBU_C11.mzML:scan:2517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289200 SCANS=9052 50.885731 11244.169922 51.279911 31790.710938 54.974289 12761.849609 55.055241 55144.460938 58.06617 15645.669922 63.806469 15037.94043 82.797661 11246.429688 87.039223 36902.941406 87.044708 1727846.25 91.049171 27338.660156 91.05481 395848.34375 92.549271 22953.080078 103.054642 22247.279297 104.062202 18407.869141 105.055092 2888313.25 105.060593 36013.578125 105.062691 40071.820312 105.069862 234860.5 107.049568 2549101.5 115.054703 53352.589844 117.07019 1670354.25 118.078346 62729.210938 119.07711 33366.648438 119.0858 999891.25 119.094643 21678.210938 121.064796 49586.25 129.069901 68212.117188 129.102325 218630.703125 130.077805 29030.160156 131.085678 470659.15625 132.093506 19730.339844 135.08049 80523.703125 143.084885 17016.580078 144.093323 33478.789062 145.064529 67271.226562 145.101501 20286.980469 147.080429 175670.265625 151.075302 21911.669922 157.100906 23082.849609 159.081955 23101.910156 159.089752 36472.730469 159.116882 7200656.5 159.137711 38434.519531 159.144257 48333.761719 163.046829 54436.878906 163.053192 33110.230469 163.075317 9245002.0 163.103226 62046.878906 163.111618 28134.660156 177.091019 949045.0 177.103073 16342.860352 183.112183 25586.570312 187.112091 74450.742188 198.183792 17520.369141 205.047607 22279.980469 205.082016 83822.476562 205.090012 42937.820312 205.12233 12385317.0 205.161804 99368.710938 205.173462 29835.119141 210.185074 107994.4375 255.243378 67455.398438 302.18222 15363.929688 326.208832 23526.740234 326.278534 30419.279297 END IONS BEGIN IONS TITLE=CCMSLIB00016289202 PEPMASS=331.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methoxypropanoic-acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C17H24O5/c1-11(2)16(22-15(18)9-10-21-4)14-7-5-13(6-8-14)12(3)17(19)20/h5-8,11-12,16H,9-10H2,1-4H3,(H,19,20) INCHIAUX=CUYIDAWKKRUHGZ-UHFFFAOYSA-N PUBMED=OH_IBU_C11.mzML:scan:2520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289202 SCANS=9053 51.279671 1706.560059 55.05518 1712.900024 58.066029 1407.98999 61.261662 1475.599976 61.519039 1629.410034 81.070229 1902.589966 82.786797 2104.719971 84.081543 2630.5 90.241547 1881.819946 91.054916 13418.620117 92.553413 7064.140137 93.070442 1849.589966 105.070137 9651.339844 107.049583 70485.34375 117.070259 52950.089844 119.085732 26291.849609 119.093651 2870.25 121.10125 2656.040039 123.091766 9419.839844 127.036743 503080.59375 127.055687 2929.679932 127.086678 6654.169922 129.102661 11527.799805 130.105743 13417.519531 131.085632 13590.19043 131.107498 5096.52002 132.109604 2487.540039 135.080444 4543.819824 145.047775 2107.01001 145.064743 6027.930176 147.080704 3202.129883 159.116867 208647.71875 162.600266 1762.339966 163.075302 256537.15625 177.091003 26543.539062 177.127777 3360.830078 179.118713 2784.409912 183.114273 2414.889893 187.111649 16200.070312 205.122284 203298.328125 213.204102 2048.23999 215.210052 1955.900024 227.104111 128891.921875 232.169846 12989.639648 277.21701 2110.889893 295.226776 3391.040039 331.151367 650094.875 331.234955 7073.25 END IONS BEGIN IONS TITLE=CCMSLIB00016289204 PEPMASS=326.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methoxypropanoic-acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C17H24O5/c1-11(2)16(22-15(18)9-10-21-4)14-7-5-13(6-8-14)12(3)17(19)20/h5-8,11-12,16H,9-10H2,1-4H3,(H,19,20) INCHIAUX=CUYIDAWKKRUHGZ-UHFFFAOYSA-N PUBMED=OH_IBU_C11.mzML:scan:2517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289204 SCANS=9054 50.885731 11244.169922 51.279911 31790.710938 54.974289 12761.849609 55.055241 55144.460938 58.06617 15645.669922 63.806469 15037.94043 82.797661 11246.429688 87.039223 36902.941406 87.044708 1727846.25 91.049171 27338.660156 91.05481 395848.34375 92.549271 22953.080078 103.054642 22247.279297 104.062202 18407.869141 105.055092 2888313.25 105.060593 36013.578125 105.062691 40071.820312 105.069862 234860.5 107.049568 2549101.5 115.054703 53352.589844 117.07019 1670354.25 118.078346 62729.210938 119.07711 33366.648438 119.0858 999891.25 119.094643 21678.210938 121.064796 49586.25 129.069901 68212.117188 129.102325 218630.703125 130.077805 29030.160156 131.085678 470659.15625 132.093506 19730.339844 135.08049 80523.703125 143.084885 17016.580078 144.093323 33478.789062 145.064529 67271.226562 145.101501 20286.980469 147.080429 175670.265625 151.075302 21911.669922 157.100906 23082.849609 159.081955 23101.910156 159.089752 36472.730469 159.116882 7200656.5 159.137711 38434.519531 159.144257 48333.761719 163.046829 54436.878906 163.053192 33110.230469 163.075317 9245002.0 163.103226 62046.878906 163.111618 28134.660156 177.091019 949045.0 177.103073 16342.860352 183.112183 25586.570312 187.112091 74450.742188 198.183792 17520.369141 205.047607 22279.980469 205.082016 83822.476562 205.090012 42937.820312 205.12233 12385317.0 205.161804 99368.710938 205.173462 29835.119141 210.185074 107994.4375 255.243378 67455.398438 302.18222 15363.929688 326.208832 23526.740234 326.278534 30419.279297 END IONS BEGIN IONS TITLE=CCMSLIB00016289206 PEPMASS=373.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)18(25-17(22)10-12(3)9-16(20)21)15-7-5-14(6-8-15)13(4)19(23)24/h5-8,11-13,18H,9-10H2,1-4H3,(H,20,21)(H,23,24) INCHIAUX=WHYYWVIVRNCLHZ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289206 SCANS=9055 50.540161 1356.25 53.747169 1471.640015 56.028419 1759.410034 64.182938 1495.170044 69.10936 1600.420044 71.845207 1470.829956 88.72348 1422.0 91.054901 8019.709961 91.440804 1854.51001 92.54995 8535.219727 93.070343 1679.150024 105.070198 4627.870117 107.04258 2909.949951 107.049522 40314.269531 115.086548 2564.709961 117.070084 28924.119141 119.085953 14845.080078 124.039413 7786.319824 129.102341 2290.969971 131.08551 7119.799805 147.080658 2118.449951 152.847824 1813.829956 159.116837 95741.546875 163.075256 154790.828125 169.047073 381005.65625 169.096222 8343.349609 177.091095 16896.589844 205.122345 100145.5 212.875153 1653.359985 216.425125 1843.369995 227.104324 28270.720703 242.434647 1963.650024 245.115189 3136.139893 328.267334 4111.149902 373.161957 306296.5 388.259796 1998.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016289208 PEPMASS=373.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)18(25-17(22)10-12(3)9-16(20)21)15-7-5-14(6-8-15)13(4)19(23)24/h5-8,11-13,18H,9-10H2,1-4H3,(H,20,21)(H,23,24) INCHIAUX=WHYYWVIVRNCLHZ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289208 SCANS=9056 52.217819 1264.660034 53.78764 1127.150024 67.058693 1648.319946 69.499359 1372.939941 90.977142 4444.819824 91.054703 1833.869995 92.553673 9346.879883 93.287659 1500.949951 107.049637 13934.519531 109.611588 1430.040039 117.070053 9684.849609 119.085983 3417.419922 129.102219 4908.22998 159.116837 32680.25 163.064697 892.789978 163.075287 47921.460938 169.047089 114888.351562 177.091309 4129.620117 187.111557 1471.859985 205.12233 35340.039062 220.814926 1890.140015 227.104858 7974.149902 255.216248 2544.76001 274.04834 1596.550049 373.161987 84522.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016289210 PEPMASS=368.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)18(25-17(22)10-12(3)9-16(20)21)15-7-5-14(6-8-15)13(4)19(23)24/h5-8,11-13,18H,9-10H2,1-4H3,(H,20,21)(H,23,24) INCHIAUX=WHYYWVIVRNCLHZ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289210 SCANS=9057 51.28001 1694.199951 51.50034 1482.280029 54.02824 1522.069946 54.458931 1443.939941 55.018909 1477.949951 55.055161 12789.080078 59.05003 3837.310059 67.675423 1383.459961 70.770477 1712.900024 72.463493 1680.869995 79.05529 2434.409912 81.327621 1975.01001 83.049896 7095.959961 84.629379 1725.48999 86.097313 2915.040039 91.054764 23227.380859 92.549393 6483.350098 101.054832 1561.699951 101.060158 82022.3125 102.699753 1848.930054 105.070198 16076.089844 107.049553 167214.390625 110.221687 1797.780029 111.044212 11033.30957 112.824768 1808.23999 115.054443 2975.97998 117.07016 100776.0625 118.077927 4180.959961 119.085777 63109.089844 121.065247 2089.919922 123.091949 30682.990234 129.054764 230379.265625 129.102509 2791.379883 131.085602 30066.439453 135.080368 6778.580078 138.557571 1778.359985 144.094254 2262.320068 145.064682 4312.240234 147.065186 193669.921875 147.079575 7650.279785 151.076294 2562.290039 159.116852 449264.875 162.127853 4132.259766 163.075287 710938.5 163.111725 2640.060059 164.143417 3760.120117 174.779434 2054.97998 177.090897 71186.617188 187.112411 3404.679932 205.08252 6864.370117 205.09166 5321.959961 205.122284 1014189.5 205.161972 6659.509766 205.173553 2739.399902 220.583771 2337.340088 236.818787 1907.040039 240.456451 2075.620117 246.149124 6212.189941 303.336487 1867.699951 353.565826 1813.609985 368.233063 16359.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016289213 PEPMASS=368.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CC(=O)O)CC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)18(25-17(22)10-12(3)9-16(20)21)15-7-5-14(6-8-15)13(4)19(23)24/h5-8,11-13,18H,9-10H2,1-4H3,(H,20,21)(H,23,24) INCHIAUX=WHYYWVIVRNCLHZ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289213 SCANS=9058 51.065201 1891.939941 51.27985 6944.890137 53.039589 2410.050049 55.0527 2922.969971 55.055149 35520.769531 59.049911 7008.490234 60.953209 2034.469971 64.571533 2086.530029 69.183144 2476.350098 77.039322 3609.669922 79.055183 4703.910156 83.049789 30406.810547 84.081528 2678.25 86.09713 2552.449951 91.054787 94791.117188 92.553223 9784.780273 93.069931 3175.689941 101.060158 225703.296875 101.069923 3440.01001 103.054817 5247.950195 104.062424 3001.389893 105.070251 57039.460938 107.049507 655696.8125 107.064491 3997.610107 108.767227 2375.090088 111.044418 84739.90625 114.754044 2594.290039 115.053787 11254.099609 117.070129 385693.78125 118.078003 13596.679688 119.085747 230522.015625 119.094566 5367.109863 121.065132 11859.19043 123.091888 17157.910156 129.054733 392669.4375 129.07019 12344.030273 129.102097 5100.75 130.077774 5252.629883 131.085541 112738.273438 133.100616 4761.430176 135.080582 22912.960938 143.085739 2708.290039 144.093567 6549.439941 145.06456 12530.799805 145.101044 3651.610107 147.06517 801386.0625 147.078491 21779.369141 147.082565 11838.459961 147.08992 5362.370117 149.069244 3287.969971 151.074936 8006.490234 157.101105 3217.449951 159.089737 8719.94043 159.116806 1468540.0 159.137756 6832.279785 159.144165 9371.969727 162.127563 2347.77002 163.046753 14339.709961 163.053314 11173.839844 163.075241 2358988.5 163.0979 12533.25 163.103851 16319.509766 163.111206 5913.439941 164.14386 3505.669922 177.090881 242413.453125 187.111374 5557.149902 205.082108 20797.269531 205.090363 14133.540039 205.122238 3159439.0 205.15416 21126.769531 205.162201 24044.189453 205.173431 7209.640137 205.196259 3713.409912 241.297333 2383.98999 246.148071 5009.899902 368.231323 6778.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016289215 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,11-undecanedicarboxylic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C24H36O6/c1-17(2)23(20-15-13-19(14-16-20)18(3)24(28)29)30-22(27)12-10-8-6-4-5-7-9-11-21(25)26/h13-18,23H,4-12H2,1-3H3,(H,25,26)(H,28,29) INCHIAUX=AADHFYFUFADEOU-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289215 SCANS=9059 53.843719 10535.080078 55.054878 12023.549805 58.016109 9945.709961 62.47044 11691.860352 82.152802 11417.450195 86.466423 11081.769531 87.622459 10605.80957 89.584137 12844.219727 91.054733 57735.011719 92.552048 59835.109375 102.484627 12412.950195 105.070099 57089.621094 105.076492 14014.860352 107.042709 21446.75 107.049561 357768.125 117.061981 19664.470703 117.070137 248392.546875 119.085747 103665.679688 123.091621 19184.050781 126.005989 12620.269531 129.102432 24806.759766 131.085419 61493.53125 135.080475 15763.629883 147.080719 15836.540039 157.101303 23421.279297 158.105408 21185.960938 159.116882 1057798.25 159.127075 16244.349609 161.059555 46401.800781 162.063416 31688.539062 163.075333 1529864.25 177.091064 191424.625 178.132019 14034.589844 187.111679 17581.490234 191.037308 14338.519531 203.107208 21275.490234 204.111496 60998.480469 205.101654 23979.560547 205.122345 1313651.75 212.164871 56684.691406 227.104034 165780.4375 239.125259 4632719.0 239.174789 22087.660156 268.319733 15255.530273 268.523346 12719.05957 327.271606 15917.570312 327.580841 15310.360352 372.330017 17514.679688 414.721191 15192.900391 425.28714 13643.969727 443.240417 4001080.75 444.406433 12872.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016289217 PEPMASS=438.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,11-undecanedicarboxylic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C24H36O6/c1-17(2)23(20-15-13-19(14-16-20)18(3)24(28)29)30-22(27)12-10-8-6-4-5-7-9-11-21(25)26/h13-18,23H,4-12H2,1-3H3,(H,25,26)(H,28,29) INCHIAUX=AADHFYFUFADEOU-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289217 SCANS=9060 51.27972 2873.73999 53.39727 2254.620117 53.723991 2305.580078 54.783661 3454.120117 55.055141 10965.660156 57.071011 2260.840088 58.065861 5987.02002 69.070663 15973.929688 72.045143 2608.939941 79.05497 4948.819824 81.070381 8829.25 83.08606 5066.810059 84.081284 7702.569824 86.096939 11668.379883 89.060432 4703.310059 91.054657 45733.191406 92.551468 20725.230469 93.07032 9147.910156 95.085983 5402.180176 97.065247 10675.450195 105.070267 65696.921875 107.049507 197154.796875 107.085953 7895.319824 109.101646 5072.100098 111.080902 5358.120117 111.117088 3457.889893 115.054619 8420.599609 115.076447 2597.02002 117.070137 351665.6875 118.078087 18835.890625 119.08577 82375.953125 121.065033 186971.34375 121.10128 10684.169922 124.039581 9610.110352 125.096313 3203.879883 127.111931 5963.390137 129.070206 8379.580078 129.092392 4237.890137 129.102295 122350.5 130.078094 4911.759766 131.085632 89294.453125 132.093918 3086.590088 133.085388 2842.459961 133.10083 5790.060059 135.080017 16031.400391 135.116776 35283.550781 139.111969 13220.509766 143.085556 4474.47998 144.093445 9131.280273 145.064529 35333.320312 145.101181 6340.089844 146.096619 3253.830078 147.08017 9729.759766 149.095978 6092.25 151.075256 3592.580078 153.127167 31963.300781 156.149582 4093.47998 157.101898 3650.120117 159.081757 6420.080078 159.089874 10103.660156 159.116806 1556504.0 159.137772 6821.629883 159.144363 10886.580078 160.124634 3216.399902 161.132507 4049.169922 162.066269 4416.919922 163.075226 884836.875 163.103806 3038.459961 163.111633 7883.27002 163.330444 2513.139893 169.097229 6893.100098 177.059387 4451.160156 177.090958 813115.375 181.122314 5750.430176 185.116776 3697.040039 187.112122 6253.149902 189.105713 2497.800049 191.106689 74703.726562 199.132965 15160.780273 203.12735 64126.699219 203.144989 4822.279785 204.114944 12532.450195 205.082062 9279.269531 205.091476 4646.839844 205.122238 1251289.75 205.161896 8064.279785 217.143372 251355.296875 217.165131 6602.660156 219.094177 8193.469727 219.137848 1259609.0 233.15274 7106.870117 310.308655 9260.389648 322.309662 43060.128906 327.3125 2743.060059 331.227295 3703.189941 367.368073 33874.070312 382.227722 3105.02002 404.297668 3220.129883 438.277588 3813.379883 438.404877 17265.279297 END IONS BEGIN IONS TITLE=CCMSLIB00016289219 PEPMASS=449.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:3016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289219 SCANS=9061 55.055061 3969.550049 59.015251 1592.030029 67.055153 3340.120117 69.070663 3224.5 70.574387 1640.25 72.045189 3675.679932 78.518143 1562.369995 81.070473 5569.680176 83.086014 6601.299805 85.065407 1826.98999 91.054817 14529.0 92.548431 3453.090088 92.553787 6944.299805 93.070518 4836.0 95.086143 5113.47998 95.702438 1773.900024 97.065247 2547.350098 97.101753 4038.080078 103.055107 2020.0 105.07048 9314.530273 107.049561 91092.320312 107.085777 8238.389648 111.080727 3925.959961 115.054543 2844.169922 117.062073 2760.850098 117.070229 58830.609375 118.077972 3022.570068 119.077797 3338.909912 119.085854 34143.648438 121.101387 6634.209961 123.09166 3699.959961 125.096222 2777.360107 129.069809 3051.629883 129.101746 2039.449951 131.085831 18509.630859 135.117004 3099.889893 142.870468 1881.77002 145.75061 1964.98999 149.793365 1752.209961 154.122437 2597.550049 159.042007 4588.830078 159.116898 187784.125 159.130737 2439.590088 159.428833 1924.550049 160.120544 4020.459961 163.075333 293685.15625 163.1483 22125.460938 164.078598 7024.120117 173.132584 10131.410156 177.091003 31838.320312 181.158844 12953.0 191.14238 2738.23999 195.138031 2256.080078 198.185364 3144.530029 199.188171 3563.090088 205.12233 222771.34375 206.125259 6404.509766 226.179947 21758.630859 227.104279 33764.101562 227.164886 2894.870117 227.183624 21183.140625 232.168182 2772.629883 244.190872 5977.25 245.114807 335584.21875 245.174103 95315.242188 245.193375 4342.129883 334.200317 3647.120117 403.223297 3224.23999 417.273193 9458.620117 449.228699 284876.84375 449.294159 92416.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016289221 PEPMASS=471.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289221 SCANS=9062 52.363281 212403.046875 54.321171 10514.580078 72.045303 13787.419922 86.944344 13899.080078 91.054604 55734.730469 91.393677 11577.30957 92.551804 25630.589844 105.070068 51680.28125 107.042801 16749.970703 107.049553 323791.03125 117.070236 242635.90625 118.073097 21894.310547 119.085899 164402.25 120.089111 24640.900391 131.085678 71490.421875 135.080429 20466.720703 137.517639 13353.429688 147.079758 19129.990234 151.747665 12118.120117 159.116852 954013.3125 159.127731 12427.910156 159.130737 15891.820312 160.120239 30546.929688 161.131897 23133.289062 162.135086 15373.740234 163.075302 1388103.0 174.324966 11917.080078 177.090988 139630.203125 184.455078 13946.75 205.122345 992918.8125 212.200882 16584.349609 216.706161 12564.700195 227.103973 163314.890625 232.168579 59216.21875 240.196198 83762.15625 267.096375 72960.640625 267.156586 4609913.5 301.925049 14017.790039 342.606079 14284.990234 471.271729 4003810.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289223 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_tridecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:3058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289223 SCANS=9063 52.550701 1740.459961 55.055191 5174.959961 57.07077 3860.159912 60.790951 1817.439941 67.054832 2608.820068 69.070877 3123.379883 72.905434 1893.660034 81.070503 6413.430176 83.013222 2244.419922 83.086327 5135.75 91.054489 24026.240234 92.554207 7313.390137 93.07019 5980.919922 95.086128 6772.490234 97.065224 3264.889893 97.101631 5635.680176 98.060677 17707.880859 103.133179 1979.98999 105.070236 20940.140625 107.049538 168858.6875 107.085838 9346.450195 111.081123 3711.860107 115.054588 2226.77002 115.076286 2948.469971 117.07016 138775.28125 118.07782 5260.540039 119.085747 60888.398438 121.065033 25482.759766 121.101349 3828.550049 125.096046 6115.149902 126.045349 2480.419922 126.055153 187487.734375 129.070251 4691.240234 131.085541 31436.679688 133.086472 2266.280029 135.0802 11377.55957 135.116577 4939.319824 136.997711 2024.390015 139.111053 2186.030029 144.09227 3100.040039 145.06459 6477.529785 147.080627 10639.459961 149.132416 11475.969727 159.089966 3362.649902 159.116852 596081.4375 163.075302 774722.875 163.113022 4864.910156 163.148117 21788.980469 167.055115 3219.830078 167.143143 5692.77002 173.132446 10513.269531 174.128082 2256.149902 177.091049 141929.609375 177.127228 7759.410156 179.645401 1997.530029 181.158798 12532.889648 189.111694 2637.120117 191.106705 9672.459961 195.451202 2566.149902 199.169266 4499.02002 205.122299 1049301.5 205.162003 7455.160156 209.153625 4666.459961 219.120377 2209.52002 219.137848 117209.210938 224.063705 3468.639893 225.042572 4271.77002 226.042099 6077.790039 226.062119 2573.820068 227.041229 6410.240234 227.164215 3828.419922 228.042206 5426.629883 231.158691 10479.349609 245.174652 204334.34375 300.061981 4976.870117 301.058777 5354.240234 302.059723 6226.169922 306.278534 5970.959961 361.217621 3488.73999 466.323792 5197.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016289225 PEPMASS=429.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_sebacic-acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C23H34O6/c1-16(2)22(19-14-12-18(13-15-19)17(3)23(27)28)29-21(26)11-9-7-5-4-6-8-10-20(24)25/h12-17,22H,4-11H2,1-3H3,(H,24,25)(H,27,28) INCHIAUX=NTJCUAHCWMDCSF-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289225 SCANS=9064 52.340481 53376.769531 54.291729 56154.25 59.116879 57566.351562 67.859123 76368.40625 69.782707 68058.21875 71.118874 67460.578125 77.192627 68700.28125 91.05471 220176.140625 92.550247 627765.375 92.556549 112895.109375 102.639519 80536.023438 105.070122 318704.8125 107.042686 133658.328125 107.049583 2155670.75 112.039169 62112.621094 117.070267 1419412.875 119.085876 703946.375 131.085815 487696.0625 147.080353 106947.21875 159.116913 5415510.5 159.127563 70835.640625 163.075333 8009844.0 177.091385 802679.8125 205.12236 5599218.0 225.063583 162590.578125 225.109665 27381666.0 225.155853 223851.6875 227.104263 1071734.375 230.247345 99659.203125 238.224075 76617.96875 354.956665 74196.578125 400.392792 78235.546875 405.718048 81703.25 429.104431 163451.0625 429.224945 24586530.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289227 PEPMASS=424.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_sebacic-acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C23H34O6/c1-16(2)22(19-14-12-18(13-15-19)17(3)23(27)28)29-21(26)11-9-7-5-4-6-8-10-20(24)25/h12-17,22H,4-11H2,1-3H3,(H,24,25)(H,27,28) INCHIAUX=NTJCUAHCWMDCSF-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2975 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289227 SCANS=9065 51.27998 4706.680176 55.055119 14654.070312 58.065849 2845.080078 60.88541 1877.290039 64.030937 2121.949951 69.070717 5883.939941 71.049843 5869.600098 71.593597 2183.800049 72.526657 1885.339966 77.039352 2657.070068 79.055031 6284.359863 81.070534 7334.169922 81.706703 1916.77002 83.086227 9692.980469 83.947906 2017.030029 84.078056 1694.449951 84.08149 20778.779297 85.076698 2834.459961 86.097054 34677.910156 89.060219 4422.970215 91.054764 56065.75 92.552567 17590.689453 93.070282 12182.969727 93.892014 2597.689941 95.086014 7054.959961 97.065887 2453.040039 97.101593 23439.439453 103.055283 2642.389893 105.070267 69943.382812 107.049522 273761.40625 107.085983 13358.620117 109.101486 2788.73999 111.233871 2512.02002 115.05455 9491.259766 117.070152 321503.03125 118.077904 11804.30957 119.085777 107118.289062 120.875931 2318.01001 121.064972 52807.878906 121.101372 13556.240234 123.091904 3857.179932 125.096291 36988.289062 128.061798 2794.5 129.070145 10597.639648 129.102249 16299.400391 130.077911 6053.529785 131.085541 74182.4375 132.09285 2586.449951 133.101227 6866.919922 134.072662 23946.140625 135.080399 32570.75 139.111633 20583.550781 143.085602 3112.139893 144.093216 4827.600098 145.06517 13753.509766 145.101395 4796.330078 147.080276 19390.300781 149.02301 7071.240234 149.095978 4270.790039 149.133011 11765.320312 151.0755 3862.620117 153.090622 13158.080078 156.149323 17225.779297 157.101501 3566.570068 157.122498 4045.0 159.089874 12279.200195 159.116821 1675413.875 159.138443 7821.100098 159.144257 10238.240234 163.046844 7590.549805 163.053497 5821.319824 163.075241 1153152.875 167.142807 10758.259766 171.101791 3840.959961 177.090988 305329.71875 177.127136 114783.6875 181.101273 6844.569824 182.109451 2168.23999 185.10228 2886.820068 185.116379 15077.139648 185.153793 7964.609863 187.112259 10496.830078 189.111908 17363.339844 191.1064 20734.859375 203.127716 285420.09375 205.059189 4077.389893 205.082199 11331.219727 205.091721 8198.110352 205.122238 1664901.125 205.161926 9596.269531 205.19725 3193.439941 219.137833 334801.46875 227.105682 22266.310547 227.121979 2182.0 231.158783 8565.830078 249.600449 2497.379883 307.241791 8220.570312 308.293488 5664.540039 325.251556 15416.099609 343.262482 17708.220703 353.246307 4431.27002 353.315125 3662.26001 360.156433 2660.850098 371.25885 18400.439453 390.757812 2517.820068 424.217529 3468.879883 424.274139 53486.359375 424.396515 2849.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289229 PEPMASS=415.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_azelic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C22H32O6/c1-15(2)21(18-13-11-17(12-14-18)16(3)22(26)27)28-20(25)10-8-6-4-5-7-9-19(23)24/h11-16,21H,4-10H2,1-3H3,(H,23,24)(H,26,27) INCHIAUX=DBLYTJGSAACZGQ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289229 SCANS=9066 50.33057 10912.290039 51.18338 12481.820312 61.024078 12995.429688 63.694271 12055.709961 68.539787 17513.150391 71.936836 16069.730469 72.044899 18213.75 91.054848 104996.632812 92.549492 83470.273438 92.55587 22615.539062 105.07016 62012.539062 107.049538 632543.3125 107.056747 34085.308594 112.500542 17164.630859 117.061943 30884.990234 117.070129 458364.0625 119.085823 344526.6875 131.085526 120538.539062 135.080399 34946.921875 143.086182 15577.849609 147.079773 22376.949219 159.116837 1522524.625 163.075256 2452522.25 177.091019 243793.6875 184.131821 27973.519531 185.681122 15745.679688 205.107803 30766.380859 205.122269 1550380.25 211.052628 53416.359375 211.093979 7508831.5 227.10405 414025.625 329.554871 20105.380859 415.093536 50221.980469 415.208923 7332771.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289231 PEPMASS=410.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_azelic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C22H32O6/c1-15(2)21(18-13-11-17(12-14-18)16(3)22(26)27)28-20(25)10-8-6-4-5-7-9-19(23)24/h11-16,21H,4-10H2,1-3H3,(H,23,24)(H,26,27) INCHIAUX=DBLYTJGSAACZGQ-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289231 SCANS=9067 51.27985 147888.546875 55.055119 393718.0 59.050018 49259.480469 65.039726 49052.300781 67.054947 62576.089844 69.034264 59452.871094 79.054932 156285.09375 81.070747 68838.648438 83.086052 301421.46875 83.62825 38335.171875 91.054802 1473611.25 91.060463 99621.75 92.55143 257360.0625 93.070572 125270.84375 97.101723 1058185.25 103.055069 142013.453125 104.062973 76478.132812 105.070297 947369.375 107.049553 10291156.0 107.085999 264873.625 112.943314 44854.140625 115.054588 229771.5625 117.07019 6282067.0 118.077667 255985.9375 119.0858 3887711.0 121.064987 295351.09375 125.087044 95166.476562 125.096283 1920909.5 128.062088 83655.09375 129.070145 192495.1875 130.078033 109452.429688 131.085602 1724148.375 133.101288 99048.953125 135.080444 544922.5625 136.56073 42975.839844 143.086319 42814.238281 143.106827 174884.3125 144.093292 158556.28125 145.064331 227053.5625 145.101761 56999.21875 147.080475 593511.875 151.075562 132495.421875 153.090942 204949.6875 159.081009 138424.21875 159.089752 149710.078125 159.116867 27279032.0 159.138275 134450.71875 159.143936 185779.546875 163.046646 261727.859375 163.053329 187483.296875 163.075302 42639316.0 163.103378 306240.34375 171.101517 1222534.875 177.090988 4380744.5 177.107681 48270.078125 187.111572 147662.1875 189.112137 10825049.0 205.070679 177481.0625 205.081863 429204.75 205.09053 201921.84375 205.122299 65040688.0 205.154022 476318.03125 205.162018 520847.84375 205.173309 121405.882812 397.181519 47003.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016289233 PEPMASS=457.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C25H38O6/c1-18(2)24(21-16-14-20(15-17-21)19(3)25(29)30)31-23(28)13-11-9-7-5-4-6-8-10-12-22(26)27/h14-19,24H,4-13H2,1-3H3,(H,26,27)(H,29,30) INCHIAUX=ARPQZKSNWNJXPL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289233 SCANS=9068 50.805962 297381.0 60.23317 16043.929688 60.83596 16256.610352 72.04483 18197.560547 75.846207 15278.459961 91.054543 61776.949219 91.081177 15001.849609 92.54808 38243.910156 92.554283 67883.203125 98.781326 16363.830078 105.069969 49220.898438 107.042793 35339.839844 107.049522 524818.5 108.317329 15837.889648 108.591797 18275.710938 117.070084 382959.6875 118.078377 16756.839844 119.085831 179868.453125 129.07016 21675.480469 131.085739 81628.476562 131.7211 18123.400391 135.080536 21567.939453 135.711319 16781.990234 145.063934 22535.039062 147.080826 25539.550781 159.097275 21303.400391 159.116837 1264013.625 159.127625 21564.259766 163.075272 2080528.5 177.091034 211057.21875 198.186127 21427.869141 200.826004 16825.039062 205.122284 1422442.125 226.179901 110434.242188 227.104141 227980.046875 233.142807 17915.330078 253.140823 6310226.5 253.195343 38162.421875 292.137238 17774.619141 364.65921 20181.929688 370.324524 18632.779297 378.156372 21239.410156 379.89917 19207.900391 382.625732 20271.189453 457.255798 5454600.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289235 PEPMASS=452.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_dodecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C25H38O6/c1-18(2)24(21-16-14-20(15-17-21)19(3)25(29)30)31-23(28)13-11-9-7-5-4-6-8-10-12-22(26)27/h14-19,24H,4-13H2,1-3H3,(H,26,27)(H,29,30) INCHIAUX=ARPQZKSNWNJXPL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289235 SCANS=9069 51.279861 219748.609375 51.4025 64152.410156 53.039761 72458.976562 55.055092 695810.0625 57.070808 71067.71875 57.17297 60200.441406 67.055069 323778.125 69.070702 595424.0 71.08625 102955.617188 77.039291 135028.5 79.054871 305486.59375 81.070663 598729.6875 83.049751 125688.5625 83.086151 837058.8125 85.065369 156605.09375 91.054733 3130634.25 91.060417 144161.03125 92.551628 378660.125 93.070396 696683.5625 95.049507 72569.03125 95.086029 378126.875 97.065437 548520.125 97.101624 198536.0 101.06012 97945.453125 103.054749 203525.265625 104.062447 153445.875 105.070297 2075261.625 107.049507 22200472.0 107.086098 583396.75 109.101624 317334.65625 111.080757 438048.25 115.054604 369759.34375 115.075462 140390.390625 117.070137 13333463.0 118.078049 549321.8125 119.07692 170704.984375 119.085777 8040075.0 119.094566 174269.90625 121.064941 407760.46875 121.101318 527754.0625 123.116768 239955.703125 125.096092 216538.296875 125.132423 217066.78125 128.062332 103953.90625 129.069809 384010.3125 130.077652 101823.882812 131.085617 3989202.75 133.101242 311173.03125 135.080307 831489.4375 135.117203 399863.8125 143.085526 132262.953125 144.09343 316701.9375 145.064667 552788.0625 145.10202 193351.75 147.080368 1065809.25 149.132507 4136119.75 149.144608 153440.46875 151.075943 193129.28125 157.100662 116836.992188 159.089844 330597.53125 159.116837 54146388.0 159.138275 254885.03125 159.144165 359036.65625 163.046707 553430.5625 163.05336 388905.53125 163.075256 85521320.0 163.103516 556031.125 167.142944 2599179.5 167.157394 112065.890625 177.090927 9188015.0 177.125366 624671.4375 185.153122 270475.125 187.112 295562.21875 195.138107 526613.6875 205.047836 140781.921875 205.070618 280613.375 205.08194 742451.625 205.091232 476383.15625 205.122253 105271200.0 205.154221 654394.375 205.162277 737538.5625 205.184845 150378.796875 213.148148 808344.3125 217.183838 113328.890625 231.158951 22735038.0 231.20607 127078.976562 233.163162 118520.296875 285.655151 97719.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016289237 PEPMASS=373.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_adipic acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C19H26O6/c1-12(2)18(25-17(22)7-5-4-6-16(20)21)15-10-8-14(9-11-15)13(3)19(23)24/h8-13,18H,4-7H2,1-3H3,(H,20,21)(H,23,24) INCHIAUX=HXRZJZZULCDUTK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289237 SCANS=9070 50.540161 1356.25 53.747169 1471.640015 56.028419 1759.410034 64.182938 1495.170044 69.10936 1600.420044 71.845207 1470.829956 88.72348 1422.0 91.054901 8019.709961 91.440804 1854.51001 92.54995 8535.219727 93.070343 1679.150024 105.070198 4627.870117 107.04258 2909.949951 107.049522 40314.269531 115.086548 2564.709961 117.070084 28924.119141 119.085953 14845.080078 124.039413 7786.319824 129.102341 2290.969971 131.08551 7119.799805 147.080658 2118.449951 152.847824 1813.829956 159.116837 95741.546875 163.075256 154790.828125 169.047073 381005.65625 169.096222 8343.349609 177.091095 16896.589844 205.122345 100145.5 212.875153 1653.359985 216.425125 1843.369995 227.104324 28270.720703 242.434647 1963.650024 245.115189 3136.139893 328.267334 4111.149902 373.161957 306296.5 388.259796 1998.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016289239 PEPMASS=373.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_adipic acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C19H26O6/c1-12(2)18(25-17(22)7-5-4-6-16(20)21)15-10-8-14(9-11-15)13(3)19(23)24/h8-13,18H,4-7H2,1-3H3,(H,20,21)(H,23,24) INCHIAUX=HXRZJZZULCDUTK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289239 SCANS=9071 52.217819 1264.660034 53.78764 1127.150024 67.058693 1648.319946 69.499359 1372.939941 90.977142 4444.819824 91.054703 1833.869995 92.553673 9346.879883 93.287659 1500.949951 107.049637 13934.519531 109.611588 1430.040039 117.070053 9684.849609 119.085983 3417.419922 129.102219 4908.22998 159.116837 32680.25 163.064697 892.789978 163.075287 47921.460938 169.047089 114888.351562 177.091309 4129.620117 187.111557 1471.859985 205.12233 35340.039062 220.814926 1890.140015 227.104858 7974.149902 255.216248 2544.76001 274.04834 1596.550049 373.161987 84522.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016289241 PEPMASS=368.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_adipic acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C19H26O6/c1-12(2)18(25-17(22)7-5-4-6-16(20)21)15-10-8-14(9-11-15)13(3)19(23)24/h8-13,18H,4-7H2,1-3H3,(H,20,21)(H,23,24) INCHIAUX=HXRZJZZULCDUTK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289241 SCANS=9072 51.28001 1694.199951 51.50034 1482.280029 54.02824 1522.069946 54.458931 1443.939941 55.018909 1477.949951 55.055161 12789.080078 59.05003 3837.310059 67.675423 1383.459961 70.770477 1712.900024 72.463493 1680.869995 79.05529 2434.409912 81.327621 1975.01001 83.049896 7095.959961 84.629379 1725.48999 86.097313 2915.040039 91.054764 23227.380859 92.549393 6483.350098 101.054832 1561.699951 101.060158 82022.3125 102.699753 1848.930054 105.070198 16076.089844 107.049553 167214.390625 110.221687 1797.780029 111.044212 11033.30957 112.824768 1808.23999 115.054443 2975.97998 117.07016 100776.0625 118.077927 4180.959961 119.085777 63109.089844 121.065247 2089.919922 123.091949 30682.990234 129.054764 230379.265625 129.102509 2791.379883 131.085602 30066.439453 135.080368 6778.580078 138.557571 1778.359985 144.094254 2262.320068 145.064682 4312.240234 147.065186 193669.921875 147.079575 7650.279785 151.076294 2562.290039 159.116852 449264.875 162.127853 4132.259766 163.075287 710938.5 163.111725 2640.060059 164.143417 3760.120117 174.779434 2054.97998 177.090897 71186.617188 187.112411 3404.679932 205.08252 6864.370117 205.09166 5321.959961 205.122284 1014189.5 205.161972 6659.509766 205.173553 2739.399902 220.583771 2337.340088 236.818787 1907.040039 240.456451 2075.620117 246.149124 6212.189941 303.336487 1867.699951 353.565826 1813.609985 368.233063 16359.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016289243 PEPMASS=368.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_adipic acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C19H26O6/c1-12(2)18(25-17(22)7-5-4-6-16(20)21)15-10-8-14(9-11-15)13(3)19(23)24/h8-13,18H,4-7H2,1-3H3,(H,20,21)(H,23,24) INCHIAUX=HXRZJZZULCDUTK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289243 SCANS=9073 51.065201 1891.939941 51.27985 6944.890137 53.039589 2410.050049 55.0527 2922.969971 55.055149 35520.769531 59.049911 7008.490234 60.953209 2034.469971 64.571533 2086.530029 69.183144 2476.350098 77.039322 3609.669922 79.055183 4703.910156 83.049789 30406.810547 84.081528 2678.25 86.09713 2552.449951 91.054787 94791.117188 92.553223 9784.780273 93.069931 3175.689941 101.060158 225703.296875 101.069923 3440.01001 103.054817 5247.950195 104.062424 3001.389893 105.070251 57039.460938 107.049507 655696.8125 107.064491 3997.610107 108.767227 2375.090088 111.044418 84739.90625 114.754044 2594.290039 115.053787 11254.099609 117.070129 385693.78125 118.078003 13596.679688 119.085747 230522.015625 119.094566 5367.109863 121.065132 11859.19043 123.091888 17157.910156 129.054733 392669.4375 129.07019 12344.030273 129.102097 5100.75 130.077774 5252.629883 131.085541 112738.273438 133.100616 4761.430176 135.080582 22912.960938 143.085739 2708.290039 144.093567 6549.439941 145.06456 12530.799805 145.101044 3651.610107 147.06517 801386.0625 147.078491 21779.369141 147.082565 11838.459961 147.08992 5362.370117 149.069244 3287.969971 151.074936 8006.490234 157.101105 3217.449951 159.089737 8719.94043 159.116806 1468540.0 159.137756 6832.279785 159.144165 9371.969727 162.127563 2347.77002 163.046753 14339.709961 163.053314 11173.839844 163.075241 2358988.5 163.0979 12533.25 163.103851 16319.509766 163.111206 5913.439941 164.14386 3505.669922 177.090881 242413.453125 187.111374 5557.149902 205.082108 20797.269531 205.090363 14133.540039 205.122238 3159439.0 205.15416 21126.769531 205.162201 24044.189453 205.173431 7209.640137 205.196259 3713.409912 241.297333 2383.98999 246.148071 5009.899902 368.231323 6778.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016289245 PEPMASS=387.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_pimelic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C20H28O6/c1-13(2)19(26-18(23)8-6-4-5-7-17(21)22)16-11-9-15(10-12-16)14(3)20(24)25/h9-14,19H,4-8H2,1-3H3,(H,21,22)(H,24,25) INCHIAUX=KFWUSPHEEYJMOR-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289245 SCANS=9074 51.067261 3325.27002 64.929176 3721.909912 65.452217 3410.600098 66.788887 3279.23999 72.044899 5337.279785 76.352203 3368.139893 91.054657 33365.238281 92.553207 19457.630859 96.792213 5615.589844 97.992813 3729.439941 103.054947 3580.959961 105.070267 22083.089844 107.049507 233995.5625 107.056847 9580.240234 113.923912 3595.22998 115.054359 5606.080078 117.070107 150174.640625 119.085747 73143.546875 121.064972 4842.240234 126.661697 4425.399902 128.107315 29164.689453 129.069565 4598.470215 131.085526 42454.550781 135.080933 6652.299805 137.154099 3934.360107 144.093582 4193.970215 147.080551 10565.580078 156.101669 25094.490234 159.116806 556918.5 162.750198 3976.540039 163.075226 855279.0 163.103622 5493.97998 177.07576 4136.459961 177.090973 91786.1875 183.029266 18557.009766 183.062744 2501498.75 183.089325 9143.94043 183.096725 19282.570312 198.479202 3505.050049 205.101913 9369.669922 205.122208 542407.0 219.072296 6857.149902 227.103958 140514.03125 250.546829 4227.069824 387.177429 2232395.0 387.28067 16283.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016289247 PEPMASS=382.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_pimelic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C20H28O6/c1-13(2)19(26-18(23)8-6-4-5-7-17(21)22)16-11-9-15(10-12-16)14(3)20(24)25/h9-14,19H,4-8H2,1-3H3,(H,21,22)(H,24,25) INCHIAUX=KFWUSPHEEYJMOR-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289247 SCANS=9075 51.024109 3943.550049 51.2798 14853.540039 52.006882 2442.790039 53.039619 4006.419922 55.01429 2572.709961 55.05513 32003.349609 58.376518 2566.72998 59.049931 4096.720215 60.553501 3176.340088 64.020317 2490.870117 69.070663 93190.171875 73.065514 13533.330078 77.039207 4482.620117 79.054993 22169.320312 86.097191 4078.97998 89.952393 2814.050049 91.049889 2918.02002 91.054764 190079.34375 92.550453 28994.289062 93.070717 3750.310059 97.065201 49565.640625 98.719727 2982.48999 101.145782 2755.969971 103.054764 13196.650391 104.062683 4828.629883 105.063293 6924.149902 105.070312 116029.710938 107.049522 1179064.625 107.064392 7636.620117 110.752113 3306.120117 115.053932 23948.609375 115.075653 45558.859375 116.062897 3245.469971 117.070152 712964.5 117.122787 3138.929932 118.077873 28537.769531 119.085747 412766.8125 121.065117 27021.519531 125.059647 18149.320312 128.061737 5464.970215 129.069611 22657.869141 130.077637 10803.610352 131.077682 3804.100098 131.085556 199113.453125 133.101227 9200.410156 135.080261 37116.050781 143.070297 574561.75 143.082748 6934.189941 143.087723 6007.930176 144.093445 19807.480469 145.064713 25377.910156 145.101746 10673.849609 147.080292 56971.871094 149.059265 3441.350098 151.075592 15205.860352 157.101273 9304.580078 159.081223 10981.070312 159.089767 17883.060547 159.095001 16794.099609 159.116821 2857112.0 159.138443 12383.120117 159.14418 21274.949219 160.124741 7083.040039 161.08078 1129890.75 163.022522 7004.810059 163.0466 29135.630859 163.053207 24163.970703 163.075241 4444968.5 163.103592 29753.710938 163.112198 11280.320312 167.158096 3443.790039 177.090942 466317.65625 177.10733 7782.220215 187.111603 11984.480469 204.101395 4794.620117 205.04808 6798.580078 205.08194 45198.230469 205.09079 25370.060547 205.122238 6676906.5 205.154205 43074.308594 205.16217 50594.371094 205.1745 16506.490234 205.184143 6996.689941 212.199295 3716.77002 362.744781 3453.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016289249 PEPMASS=373.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C)C(=O)O INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-16(20)10-5-12(3)18(21)22)15-8-6-14(7-9-15)13(4)19(23)24/h6-9,11-13,17H,5,10H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=QUHATKVNOKQRRD-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289249 SCANS=9076 50.540161 1356.25 53.747169 1471.640015 56.028419 1759.410034 64.182938 1495.170044 69.10936 1600.420044 71.845207 1470.829956 88.72348 1422.0 91.054901 8019.709961 91.440804 1854.51001 92.54995 8535.219727 93.070343 1679.150024 105.070198 4627.870117 107.04258 2909.949951 107.049522 40314.269531 115.086548 2564.709961 117.070084 28924.119141 119.085953 14845.080078 124.039413 7786.319824 129.102341 2290.969971 131.08551 7119.799805 147.080658 2118.449951 152.847824 1813.829956 159.116837 95741.546875 163.075256 154790.828125 169.047073 381005.65625 169.096222 8343.349609 177.091095 16896.589844 205.122345 100145.5 212.875153 1653.359985 216.425125 1843.369995 227.104324 28270.720703 242.434647 1963.650024 245.115189 3136.139893 328.267334 4111.149902 373.161957 306296.5 388.259796 1998.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016289252 PEPMASS=373.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C)C(=O)O INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-16(20)10-5-12(3)18(21)22)15-8-6-14(7-9-15)13(4)19(23)24/h6-9,11-13,17H,5,10H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=QUHATKVNOKQRRD-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289252 SCANS=9077 52.217819 1264.660034 53.78764 1127.150024 67.058693 1648.319946 69.499359 1372.939941 90.977142 4444.819824 91.054703 1833.869995 92.553673 9346.879883 93.287659 1500.949951 107.049637 13934.519531 109.611588 1430.040039 117.070053 9684.849609 119.085983 3417.419922 129.102219 4908.22998 159.116837 32680.25 163.064697 892.789978 163.075287 47921.460938 169.047089 114888.351562 177.091309 4129.620117 187.111557 1471.859985 205.12233 35340.039062 220.814926 1890.140015 227.104858 7974.149902 255.216248 2544.76001 274.04834 1596.550049 373.161987 84522.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016289254 PEPMASS=368.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C)C(=O)O INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-16(20)10-5-12(3)18(21)22)15-8-6-14(7-9-15)13(4)19(23)24/h6-9,11-13,17H,5,10H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=QUHATKVNOKQRRD-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289254 SCANS=9078 51.28001 1694.199951 51.50034 1482.280029 54.02824 1522.069946 54.458931 1443.939941 55.018909 1477.949951 55.055161 12789.080078 59.05003 3837.310059 67.675423 1383.459961 70.770477 1712.900024 72.463493 1680.869995 79.05529 2434.409912 81.327621 1975.01001 83.049896 7095.959961 84.629379 1725.48999 86.097313 2915.040039 91.054764 23227.380859 92.549393 6483.350098 101.054832 1561.699951 101.060158 82022.3125 102.699753 1848.930054 105.070198 16076.089844 107.049553 167214.390625 110.221687 1797.780029 111.044212 11033.30957 112.824768 1808.23999 115.054443 2975.97998 117.07016 100776.0625 118.077927 4180.959961 119.085777 63109.089844 121.065247 2089.919922 123.091949 30682.990234 129.054764 230379.265625 129.102509 2791.379883 131.085602 30066.439453 135.080368 6778.580078 138.557571 1778.359985 144.094254 2262.320068 145.064682 4312.240234 147.065186 193669.921875 147.079575 7650.279785 151.076294 2562.290039 159.116852 449264.875 162.127853 4132.259766 163.075287 710938.5 163.111725 2640.060059 164.143417 3760.120117 174.779434 2054.97998 177.090897 71186.617188 187.112411 3404.679932 205.08252 6864.370117 205.09166 5321.959961 205.122284 1014189.5 205.161972 6659.509766 205.173553 2739.399902 220.583771 2337.340088 236.818787 1907.040039 240.456451 2075.620117 246.149124 6212.189941 303.336487 1867.699951 353.565826 1813.609985 368.233063 16359.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016289256 PEPMASS=368.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C)C(=O)O INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-16(20)10-5-12(3)18(21)22)15-8-6-14(7-9-15)13(4)19(23)24/h6-9,11-13,17H,5,10H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=QUHATKVNOKQRRD-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289256 SCANS=9079 51.065201 1891.939941 51.27985 6944.890137 53.039589 2410.050049 55.0527 2922.969971 55.055149 35520.769531 59.049911 7008.490234 60.953209 2034.469971 64.571533 2086.530029 69.183144 2476.350098 77.039322 3609.669922 79.055183 4703.910156 83.049789 30406.810547 84.081528 2678.25 86.09713 2552.449951 91.054787 94791.117188 92.553223 9784.780273 93.069931 3175.689941 101.060158 225703.296875 101.069923 3440.01001 103.054817 5247.950195 104.062424 3001.389893 105.070251 57039.460938 107.049507 655696.8125 107.064491 3997.610107 108.767227 2375.090088 111.044418 84739.90625 114.754044 2594.290039 115.053787 11254.099609 117.070129 385693.78125 118.078003 13596.679688 119.085747 230522.015625 119.094566 5367.109863 121.065132 11859.19043 123.091888 17157.910156 129.054733 392669.4375 129.07019 12344.030273 129.102097 5100.75 130.077774 5252.629883 131.085541 112738.273438 133.100616 4761.430176 135.080582 22912.960938 143.085739 2708.290039 144.093567 6549.439941 145.06456 12530.799805 145.101044 3651.610107 147.06517 801386.0625 147.078491 21779.369141 147.082565 11838.459961 147.08992 5362.370117 149.069244 3287.969971 151.074936 8006.490234 157.101105 3217.449951 159.089737 8719.94043 159.116806 1468540.0 159.137756 6832.279785 159.144165 9371.969727 162.127563 2347.77002 163.046753 14339.709961 163.053314 11173.839844 163.075241 2358988.5 163.0979 12533.25 163.103851 16319.509766 163.111206 5913.439941 164.14386 3505.669922 177.090881 242413.453125 187.111374 5557.149902 205.082108 20797.269531 205.090363 14133.540039 205.122238 3159439.0 205.15416 21126.769531 205.162201 24044.189453 205.173431 7209.640137 205.196259 3713.409912 241.297333 2383.98999 246.148071 5009.899902 368.231323 6778.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016289258 PEPMASS=373.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)O)C(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-19(24)12(3)5-10-16(20)21)15-8-6-14(7-9-15)13(4)18(22)23/h6-9,11-13,17H,5,10H2,1-4H3,(H,20,21)(H,22,23) INCHIAUX=ABCSVWGZAXOHIM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289258 SCANS=9080 50.540161 1356.25 53.747169 1471.640015 56.028419 1759.410034 64.182938 1495.170044 69.10936 1600.420044 71.845207 1470.829956 88.72348 1422.0 91.054901 8019.709961 91.440804 1854.51001 92.54995 8535.219727 93.070343 1679.150024 105.070198 4627.870117 107.04258 2909.949951 107.049522 40314.269531 115.086548 2564.709961 117.070084 28924.119141 119.085953 14845.080078 124.039413 7786.319824 129.102341 2290.969971 131.08551 7119.799805 147.080658 2118.449951 152.847824 1813.829956 159.116837 95741.546875 163.075256 154790.828125 169.047073 381005.65625 169.096222 8343.349609 177.091095 16896.589844 205.122345 100145.5 212.875153 1653.359985 216.425125 1843.369995 227.104324 28270.720703 242.434647 1963.650024 245.115189 3136.139893 328.267334 4111.149902 373.161957 306296.5 388.259796 1998.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016289260 PEPMASS=373.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)O)C(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-19(24)12(3)5-10-16(20)21)15-8-6-14(7-9-15)13(4)18(22)23/h6-9,11-13,17H,5,10H2,1-4H3,(H,20,21)(H,22,23) INCHIAUX=ABCSVWGZAXOHIM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289260 SCANS=9081 52.217819 1264.660034 53.78764 1127.150024 67.058693 1648.319946 69.499359 1372.939941 90.977142 4444.819824 91.054703 1833.869995 92.553673 9346.879883 93.287659 1500.949951 107.049637 13934.519531 109.611588 1430.040039 117.070053 9684.849609 119.085983 3417.419922 129.102219 4908.22998 159.116837 32680.25 163.064697 892.789978 163.075287 47921.460938 169.047089 114888.351562 177.091309 4129.620117 187.111557 1471.859985 205.12233 35340.039062 220.814926 1890.140015 227.104858 7974.149902 255.216248 2544.76001 274.04834 1596.550049 373.161987 84522.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016289262 PEPMASS=368.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)O)C(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-19(24)12(3)5-10-16(20)21)15-8-6-14(7-9-15)13(4)18(22)23/h6-9,11-13,17H,5,10H2,1-4H3,(H,20,21)(H,22,23) INCHIAUX=ABCSVWGZAXOHIM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289262 SCANS=9082 51.28001 1694.199951 51.50034 1482.280029 54.02824 1522.069946 54.458931 1443.939941 55.018909 1477.949951 55.055161 12789.080078 59.05003 3837.310059 67.675423 1383.459961 70.770477 1712.900024 72.463493 1680.869995 79.05529 2434.409912 81.327621 1975.01001 83.049896 7095.959961 84.629379 1725.48999 86.097313 2915.040039 91.054764 23227.380859 92.549393 6483.350098 101.054832 1561.699951 101.060158 82022.3125 102.699753 1848.930054 105.070198 16076.089844 107.049553 167214.390625 110.221687 1797.780029 111.044212 11033.30957 112.824768 1808.23999 115.054443 2975.97998 117.07016 100776.0625 118.077927 4180.959961 119.085777 63109.089844 121.065247 2089.919922 123.091949 30682.990234 129.054764 230379.265625 129.102509 2791.379883 131.085602 30066.439453 135.080368 6778.580078 138.557571 1778.359985 144.094254 2262.320068 145.064682 4312.240234 147.065186 193669.921875 147.079575 7650.279785 151.076294 2562.290039 159.116852 449264.875 162.127853 4132.259766 163.075287 710938.5 163.111725 2640.060059 164.143417 3760.120117 174.779434 2054.97998 177.090897 71186.617188 187.112411 3404.679932 205.08252 6864.370117 205.09166 5321.959961 205.122284 1014189.5 205.161972 6659.509766 205.173553 2739.399902 220.583771 2337.340088 236.818787 1907.040039 240.456451 2075.620117 246.149124 6212.189941 303.336487 1867.699951 353.565826 1813.609985 368.233063 16359.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016289264 PEPMASS=368.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylglutaric acid (known isomers: 3; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(CCC(=O)O)C(=O)OC(c1ccc(C(C)C(=O)O)cc1)C(C)C INCHI=InChI=1S/C19H26O6/c1-11(2)17(25-19(24)12(3)5-10-16(20)21)15-8-6-14(7-9-15)13(4)18(22)23/h6-9,11-13,17H,5,10H2,1-4H3,(H,20,21)(H,22,23) INCHIAUX=ABCSVWGZAXOHIM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289264 SCANS=9083 51.065201 1891.939941 51.27985 6944.890137 53.039589 2410.050049 55.0527 2922.969971 55.055149 35520.769531 59.049911 7008.490234 60.953209 2034.469971 64.571533 2086.530029 69.183144 2476.350098 77.039322 3609.669922 79.055183 4703.910156 83.049789 30406.810547 84.081528 2678.25 86.09713 2552.449951 91.054787 94791.117188 92.553223 9784.780273 93.069931 3175.689941 101.060158 225703.296875 101.069923 3440.01001 103.054817 5247.950195 104.062424 3001.389893 105.070251 57039.460938 107.049507 655696.8125 107.064491 3997.610107 108.767227 2375.090088 111.044418 84739.90625 114.754044 2594.290039 115.053787 11254.099609 117.070129 385693.78125 118.078003 13596.679688 119.085747 230522.015625 119.094566 5367.109863 121.065132 11859.19043 123.091888 17157.910156 129.054733 392669.4375 129.07019 12344.030273 129.102097 5100.75 130.077774 5252.629883 131.085541 112738.273438 133.100616 4761.430176 135.080582 22912.960938 143.085739 2708.290039 144.093567 6549.439941 145.06456 12530.799805 145.101044 3651.610107 147.06517 801386.0625 147.078491 21779.369141 147.082565 11838.459961 147.08992 5362.370117 149.069244 3287.969971 151.074936 8006.490234 157.101105 3217.449951 159.089737 8719.94043 159.116806 1468540.0 159.137756 6832.279785 159.144165 9371.969727 162.127563 2347.77002 163.046753 14339.709961 163.053314 11173.839844 163.075241 2358988.5 163.0979 12533.25 163.103851 16319.509766 163.111206 5913.439941 164.14386 3505.669922 177.090881 242413.453125 187.111374 5557.149902 205.082108 20797.269531 205.090363 14133.540039 205.122238 3159439.0 205.15416 21126.769531 205.162201 24044.189453 205.173431 7209.640137 205.196259 3713.409912 241.297333 2383.98999 246.148071 5009.899902 368.231323 6778.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016289266 PEPMASS=234.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1,11-undecanedicarboxylic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCC(O)=O)O INCHI=InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) INCHIAUX=LWBHHRRTOZQPDM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289266 SCANS=9084 54.285599 1329.839966 55.05526 4845.100098 57.03437 3021.5 57.07082 4225.189941 57.390121 1184.5 58.643311 1205.75 67.055069 9961.719727 69.070717 50817.910156 71.049881 6407.060059 71.086319 2284.73999 73.029747 1755.670044 73.065399 1805.959961 76.932854 1360.310059 79.054993 14364.900391 81.070587 17853.769531 83.049789 7164.560059 83.086197 16218.530273 85.065247 3630.639893 87.080818 2351.320068 91.05452 2524.939941 91.277657 1314.329956 92.552109 2567.649902 93.070473 29597.029297 95.086121 25496.759766 97.065331 38719.988281 98.048126 1270.530029 99.080917 1839.699951 101.060043 5856.779785 107.085953 40553.789062 109.101646 16965.830078 110.720131 1361.560059 111.080887 17090.039062 111.117264 23969.070312 115.0756 8287.549805 119.085747 3756.709961 121.101433 17942.080078 125.132553 2080.530029 129.091537 1645.069946 129.220261 1448.079956 133.101334 1655.949951 135.116913 241607.6875 137.095642 1966.290039 145.101181 14182.80957 148.401886 1409.569946 153.127441 204313.546875 161.132584 2181.27002 163.097916 2317.780029 163.11171 33444.988281 171.137772 13020.19043 181.12204 24681.320312 199.132767 35594.761719 217.087494 2155.320068 217.143433 710346.4375 217.176712 3132.23999 217.18692 5148.220215 219.148346 2024.25 231.176849 1464.900024 234.185852 1621.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016289268 PEPMASS=231.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=dodecanedioic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289268 SCANS=9085 54.672779 1105.329956 55.05513 11713.530273 57.034309 1802.079956 57.070641 4300.430176 67.055061 12167.80957 69.001373 1235.01001 69.070663 26242.949219 71.049713 5205.220215 71.086121 3533.439941 73.065376 2525.439941 74.385193 1263.040039 75.18679 1204.209961 76.774841 1408.310059 79.055054 7213.22998 79.05867 1162.52002 81.070587 25482.490234 83.04966 4034.0 83.086189 42598.300781 85.065292 5168.439941 85.101677 1317.819946 91.054832 4567.200195 92.551949 3192.280029 93.07045 31459.560547 95.080849 1416.920044 95.086166 15347.709961 97.065353 20801.949219 97.101891 11107.049805 99.080917 2744.120117 101.060173 3350.040039 101.096588 2385.800049 105.070183 2538.409912 107.085869 26956.380859 109.101479 14329.240234 111.080841 23557.740234 115.075523 5743.310059 117.069962 3120.419922 121.10141 21652.460938 123.116814 5418.580078 125.096268 7988.939941 125.132332 6057.790039 127.074944 1664.02002 129.091583 2546.399902 129.102127 2525.830078 131.085663 4538.790039 133.101318 4299.899902 135.116592 10857.299805 143.106277 1775.810059 149.132507 156096.515625 158.153549 3648.320068 159.116913 23417.679688 167.143005 73912.671875 167.157654 2172.189941 177.127319 16463.380859 185.153534 4355.169922 195.138031 14817.400391 213.148651 5708.459961 213.167877 2519.709961 230.940613 6194.220215 231.134857 2843.47998 231.158905 122589.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016289270 PEPMASS=248.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289270 SCANS=9086 53.531872 1004.150024 55.054951 4397.629883 55.741459 1396.680054 57.03442 1676.349976 57.07056 1979.72998 59.20433 1323.609985 67.055077 7245.939941 69.070702 12930.339844 71.049957 2040.609985 71.086113 3581.090088 72.001427 1235.699951 73.065498 1425.420044 74.539513 1128.209961 79.054573 2361.949951 81.070488 12565.80957 83.0495 1673.650024 83.086189 21209.410156 85.065323 3554.899902 91.054527 2408.030029 91.683418 1239.290039 92.551003 8490.580078 93.070427 15233.290039 95.086258 11300.679688 97.065353 12959.919922 97.1017 5679.089844 99.08091 2102.01001 101.059982 2631.340088 101.745621 1410.660034 105.070427 1985.430054 106.912712 1391.579956 107.085999 16035.519531 109.101479 8629.549805 111.080803 12719.919922 114.740334 1227.530029 115.075363 3839.459961 117.070068 1841.119995 121.101402 12077.769531 123.116837 4823.419922 124.087349 1663.579956 125.096367 5195.209961 125.132553 4237.060059 129.09108 3751.389893 131.085678 2755.060059 133.101288 4490.549805 135.116653 8251.889648 149.132553 116428.53125 150.610977 1331.900024 159.116806 21247.119141 167.128387 2594.469971 167.142975 65901.59375 167.157608 1511.170044 168.853882 1227.890015 175.111908 1825.910034 177.127304 14249.959961 180.209412 1474.589966 185.153152 6252.209961 195.137894 12681.169922 203.154449 6868.790039 213.148438 11555.509766 231.158997 293991.34375 237.663788 1343.050049 248.164688 6415.629883 248.211487 2730.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016289272 PEPMASS=245.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=mesaconic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCC(O)=O)O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289272 SCANS=9087 51.997841 1099.040039 54.73975 1177.040039 55.055031 4758.830078 57.070621 2623.73999 60.26368 961.159973 62.09782 1135.0 65.22039 1216.25 67.054863 3333.060059 69.07077 7601.790039 71.086052 1257.300049 79.05468 4423.370117 81.070663 8496.570312 83.086258 12831.769531 85.065407 2037.73999 88.006477 1296.880005 92.552803 2261.389893 93.070557 7438.640137 93.07547 1300.75 95.086029 9631.75 97.065407 6510.22998 97.101669 10712.400391 98.18811 1128.900024 101.060333 1249.949951 102.427742 1121.900024 107.085831 14227.320312 109.101578 4245.540039 111.080681 5973.200195 115.075844 2707.52002 121.101418 8895.769531 123.116753 1822.459961 125.096786 6610.379883 129.091019 3022.439941 131.085403 3292.790039 135.116623 3019.840088 139.111725 2849.909912 141.125153 1257.849976 149.13208 2547.580078 153.090927 1311.459961 163.148071 34084.601562 173.13266 12762.400391 181.15863 16443.439453 191.142395 1926.089966 209.153915 4326.509766 227.163345 1930.98999 227.183792 2700.01001 245.17424 28926.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289274 PEPMASS=245.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=mesaconic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCC(O)=O)O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289274 SCANS=9088 55.055038 3053.48999 67.05481 1475.390015 69.070572 5317.990234 79.054916 1769.119995 81.07045 7841.009766 83.086273 6219.919922 92.552788 3663.090088 93.070343 3059.530029 95.086273 6302.629883 97.065147 3738.23999 97.10183 5932.140137 107.085732 5918.459961 109.101349 1892.819946 111.080643 3104.100098 115.075592 1420.180054 121.101433 4916.75 125.096031 4106.25 131.085373 2125.77002 149.13353 1860.609985 163.119766 1358.359985 163.148163 21844.5 173.132034 6575.640137 181.158722 10824.139648 191.14299 1533.050049 194.47757 1537.709961 209.154602 1904.27002 245.174561 16275.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016289276 PEPMASS=220.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=sebacic-acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(O)=O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289276 SCANS=9089 51.102219 1246.969971 55.055099 7260.25 57.034328 1183.599976 61.317921 1339.540039 67.054863 4973.600098 68.082237 1215.400024 69.067337 1755.670044 69.070686 22204.060547 79.055008 6645.879883 81.070557 20790.210938 83.049637 5366.419922 83.054298 1351.160034 92.551483 2989.550049 93.070473 21903.140625 93.166946 1469.849976 95.086113 14759.540039 97.065353 14633.320312 97.101768 23101.929688 101.060349 1415.939941 107.08577 6061.779785 111.117264 14379.870117 117.170174 1271.819946 119.085876 2137.030029 121.092407 2595.929932 121.10141 84196.640625 121.10791 1062.880005 131.085632 5497.850098 139.111755 155469.375 139.120026 2154.909912 149.096146 14620.589844 157.122223 9970.990234 163.18399 1382.130005 167.106491 8843.370117 185.116989 26776.539062 203.127716 470511.53125 203.165741 2220.48999 205.131927 2198.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016289278 PEPMASS=206.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=azelic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCC(O)=O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH.mzML:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289278 SCANS=9090 55.053219 1089.01001 55.05513 12019.839844 65.89872 1047.939941 67.054962 2743.850098 69.034187 3125.25 69.070534 2000.709961 79.054733 2881.48999 81.070473 4899.370117 83.049828 2112.330078 83.086212 17204.900391 87.111961 1155.75 92.553589 6032.27002 97.101662 60221.128906 97.108093 2321.840088 100.855003 1220.01001 103.761337 1312.26001 105.069893 2138.530029 107.085953 14865.950195 125.09626 102294.453125 125.103653 1187.969971 135.080765 8116.709961 143.106827 12543.299805 153.09079 10207.179688 154.774582 1239.189941 161.107056 2972.780029 161.132507 4477.870117 171.101181 22428.890625 189.112091 319618.53125 211.453903 1319.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016289280 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurocholic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-FBJWDKEHSA-N PUBMED=TCA_GLUCO_DMF.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289280 SCANS=9091 51.360401 22771.339844 51.362942 209092.21875 55.018761 17735.759766 55.055191 65631.546875 67.055206 71447.273438 69.070869 26445.919922 74.689987 12922.299805 79.054893 79762.953125 81.06636 17078.330078 81.070633 198370.765625 82.186813 11629.540039 83.049957 20680.699219 83.086166 60606.699219 85.065666 69653.84375 91.054939 129384.65625 92.549843 21578.710938 92.554733 13838.280273 93.070488 180410.90625 95.08606 224552.28125 97.101601 20537.550781 105.070374 339665.28125 107.085991 320434.96875 108.011803 175255.859375 109.065086 18127.029297 109.101639 201949.015625 111.080841 31640.619141 117.070198 103357.953125 119.085854 398876.8125 121.065247 12249.290039 121.101433 226100.265625 123.080658 105437.5 123.117142 67543.15625 125.096672 33720.039062 126.022179 2785955.0 128.06218 20260.710938 129.070145 80694.25 130.077698 15445.009766 131.085648 312000.25 133.091476 22161.699219 133.101334 350685.15625 135.08046 39530.019531 135.116882 171444.578125 137.096191 45935.710938 141.06987 18677.060547 142.077637 55793.238281 143.08548 291459.9375 144.092972 29155.289062 145.101334 520526.5625 145.11319 13502.490234 147.080475 15810.459961 147.116837 322159.96875 149.096497 68773.65625 149.132797 58702.460938 151.111816 19590.699219 155.08522 128493.921875 156.093506 39449.46875 157.088226 28763.230469 157.101257 645795.4375 159.080887 20191.730469 159.103607 25880.230469 159.116867 657120.6875 161.096207 40400.070312 161.132568 260315.5 163.111877 41611.699219 163.148544 28288.830078 164.037735 48896.160156 167.085678 31523.689453 169.101089 274742.96875 170.109512 49283.808594 171.116867 410500.9375 173.096848 20048.320312 173.132538 217996.6875 175.112381 93814.171875 175.147873 124457.453125 177.12767 53844.191406 179.08519 31789.830078 180.033218 20333.380859 181.101273 76125.898438 182.109283 25047.949219 183.116882 449251.90625 184.124344 14854.860352 185.096375 157028.28125 185.132477 487782.3125 187.112396 87519.578125 187.148254 161931.078125 189.127014 71373.117188 189.163742 64367.78125 191.143097 44398.699219 192.068695 15570.839844 194.04808 22479.460938 194.109024 71877.578125 195.11644 93364.65625 196.124268 60595.449219 197.132614 214296.0625 198.139618 26453.839844 199.111038 23240.599609 199.148148 684839.3125 199.166946 19108.320312 201.126892 20361.519531 201.163895 160385.484375 203.143524 49136.511719 203.179794 23096.519531 206.049057 16256.820312 207.117142 39348.800781 208.063812 785852.625 209.132492 1189559.25 210.139435 32018.990234 211.147949 343433.1875 212.153656 13538.349609 213.128464 24688.400391 213.147308 10657.429688 213.163666 669930.75 214.166901 15627.169922 215.143982 53176.171875 215.179382 113102.179688 217.158234 34640.089844 221.13237 39909.589844 222.079681 34081.328125 223.148163 195929.671875 225.163681 240537.71875 227.123642 18480.349609 227.143127 1014249.625 227.178574 480378.15625 229.158737 176292.15625 231.174393 53905.148438 234.079865 43522.660156 235.148163 57917.5 236.09523 17222.240234 237.163895 149201.75 239.179123 157277.71875 241.15889 169468.328125 241.194885 295295.46875 243.174301 140114.578125 245.191528 16776.310547 248.095078 98756.617188 249.164108 49778.238281 251.179703 63964.0 253.160172 16281.860352 253.19545 77950.789062 254.203979 39660.640625 255.174469 106033.226562 255.210007 21397.970703 260.094604 56209.328125 262.111084 54185.710938 263.179138 86827.84375 265.195953 46688.039062 267.17514 40498.980469 274.110687 46618.570312 276.126953 15424.450195 277.19519 84348.6875 279.210999 46097.601562 281.189728 36070.679688 281.227234 42477.078125 283.208374 20906.300781 283.242889 36438.058594 288.125549 35442.109375 291.211884 28442.519531 293.22583 126748.523438 295.205627 133513.921875 295.242157 201251.640625 300.125397 33650.621094 302.14267 16568.070312 309.223328 27122.529297 309.256592 137986.859375 314.142395 26584.630859 319.212585 20162.5 319.241943 1349983.625 320.246765 27624.800781 328.157135 30120.580078 337.252441 3004789.75 338.255127 87381.289062 342.174744 19164.060547 352.157257 99307.828125 354.173431 62434.160156 355.263245 52793.269531 366.172668 34634.820312 368.188629 63650.539062 380.189056 31295.259766 382.204895 24499.529297 408.220001 23987.769531 420.222473 59263.519531 444.256836 20546.800781 462.267181 4013037.0 463.270081 202859.390625 480.275635 106033.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016289282 PEPMASS=220.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Sebacic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(O)=O INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289282 SCANS=9092 55.05513 3283.389893 57.07074 1884.579956 62.078979 1090.650024 67.054817 3298.550049 69.067291 1463.98999 69.070663 12709.80957 79.05481 3699.76001 81.070602 15427.740234 83.049667 4007.610107 92.550056 2120.52002 92.554947 1815.390015 93.070503 13197.25 95.086151 8040.149902 95.935379 1153.780029 97.065292 9775.629883 97.101738 13711.25 101.060211 2103.5 105.07003 1266.880005 107.085922 3399.550049 111.11718 10596.549805 115.379753 1186.25 119.272346 1343.180054 121.101517 49956.621094 121.110611 1672.910034 131.085892 2959.169922 138.712708 1263.890015 139.111755 97997.742188 149.096115 10225.509766 157.12233 5754.149902 167.107071 7023.259766 185.117386 16613.580078 203.127792 289566.21875 237.315567 1459.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016289284 PEPMASS=217.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Undecanedioic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCC(O)=O INCHI=InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) INCHIAUX=LWBHHRRTOZQPDM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289284 SCANS=9093 52.955681 1016.390015 55.055019 4939.859863 57.034279 1913.77002 57.07077 2385.540039 64.428574 1019.5 67.054893 4686.189941 69.07074 25589.169922 71.049782 2977.23999 73.06546 1254.5 79.054993 6518.140137 81.07061 9214.30957 83.049858 2983.669922 83.086121 8021.799805 85.065163 2226.310059 91.054497 1791.780029 92.549606 1629.27002 92.554543 1748.219971 93.070396 14925.769531 95.086082 12247.570312 97.06041 1352.310059 97.065407 16014.05957 101.060158 1745.349976 107.085953 18393.759766 109.101624 7250.850098 111.080833 5296.040039 111.117104 9103.540039 115.075592 1869.800049 116.312599 1240.219971 119.085854 1946.949951 121.101288 7061.290039 129.091614 1290.339966 129.128387 1291.040039 135.106232 2708.679932 135.116913 76159.492188 135.125626 1625.160034 145.101501 5569.339844 153.127457 45852.878906 154.229523 1232.76001 155.070908 1797.329956 158.969849 1231.640015 163.111908 7825.660156 171.138168 2263.73999 181.122604 5539.350098 199.132568 1604.26001 207.359375 1148.369995 210.81987 1319.150024 217.122177 2118.159912 217.143448 54071.699219 221.923843 1278.23999 238.892059 1248.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016289286 PEPMASS=234.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Undecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCC(O)=O INCHI=InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) INCHIAUX=LWBHHRRTOZQPDM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289286 SCANS=9094 55.05489 1217.719971 57.034431 1975.640015 57.07066 1139.01001 59.61319 1274.97998 59.93705 1179.22998 63.795219 1141.900024 67.054962 4414.370117 69.070686 19984.919922 71.049797 1422.790039 73.522331 1126.180054 75.664223 1184.339966 79.054741 5775.97998 79.059013 1238.310059 81.070473 9747.75 83.049606 2359.48999 83.086304 7810.069824 85.065498 1526.680054 92.553528 2239.580078 93.070534 11894.929688 95.086113 12109.110352 97.060387 1596.189941 97.065407 17227.810547 101.05999 1592.569946 104.172203 1223.459961 104.794296 1417.0 107.08593 14246.94043 109.101784 7217.240234 111.080971 6181.600098 111.117241 7278.77002 115.075798 2443.919922 119.396919 1474.670044 121.101517 7124.560059 129.126923 1288.089966 135.116913 90748.773438 135.124969 1237.329956 135.127838 1343.98999 145.101181 5723.0 153.127457 78125.046875 161.131653 2138.449951 163.111649 15798.419922 165.790833 1494.839966 171.137909 3227.909912 176.304337 1195.52002 181.122253 10018.379883 189.138687 2652.560059 197.460648 1249.410034 199.132462 12218.379883 217.143417 270550.28125 233.761703 1279.72998 234.185394 2845.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016289289 PEPMASS=231.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289289 SCANS=9095 53.348782 1062.030029 55.05518 13774.0 57.034302 2497.560059 57.070831 7574.660156 57.07291 1215.73999 62.185631 1092.609985 63.08408 1198.170044 67.05513 13221.780273 69.070679 42092.511719 71.049637 5240.439941 71.086166 4191.02002 73.065437 1548.969971 79.054848 8704.509766 80.612747 1197.930054 81.070557 31422.439453 83.049957 6409.220215 83.086166 52804.570312 83.091217 1937.02002 85.065437 7114.990234 85.101448 1953.380005 89.097107 1415.939941 91.054619 3873.709961 92.553368 5352.859863 93.070488 38239.929688 95.049454 2751.870117 95.086082 22038.949219 97.059517 1955.290039 97.065338 32587.550781 97.101784 12377.799805 99.080688 4442.640137 101.060043 5328.060059 101.096992 1528.569946 105.069977 2145.199951 105.391518 1346.300049 107.085938 40663.628906 109.064796 1654.170044 109.101593 17493.369141 111.073792 2366.949951 111.080818 26651.529297 113.096138 1502.5 115.075722 6190.419922 117.069962 4371.120117 121.101341 22322.029297 123.117218 6744.830078 125.096443 11124.990234 125.132507 6233.97998 129.091278 6591.779785 129.100204 1594.050049 129.606766 1220.410034 130.053146 1318.969971 131.085342 7445.080078 133.101303 6592.720215 135.11673 18682.460938 149.132538 173932.9375 159.116806 34486.449219 167.14299 90550.1875 177.127365 19952.169922 185.153336 4858.209961 195.138031 15171.769531 213.148514 8193.709961 230.940643 8434.200195 231.158966 130151.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016289291 PEPMASS=248.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(O)=O INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289291 SCANS=9096 51.573639 1080.910034 53.224541 1100.670044 54.818329 1138.189941 55.018848 1503.26001 55.055012 6314.319824 57.070648 1914.75 61.03125 1179.280029 66.155907 1386.300049 67.054871 5535.169922 69.067307 1712.780029 69.070671 19652.199219 71.04966 3438.48999 71.08606 2078.51001 74.735748 1486.420044 79.054878 4707.720215 79.695068 1394.839966 80.470787 1172.150024 81.070572 17666.509766 83.04953 2581.550049 83.081573 1841.109985 83.086166 28244.029297 85.065063 3161.070068 85.101799 2015.319946 91.05468 2142.550049 92.553238 3179.580078 93.070457 21542.910156 95.086098 11605.620117 96.59845 1309.689941 97.060539 1576.800049 97.065392 18780.400391 97.101593 6916.5 99.080704 2196.530029 101.060303 2406.27002 107.085968 21552.220703 109.1017 10100.25 111.080681 15870.990234 115.075699 5119.910156 117.070213 2474.340088 121.101387 14594.099609 123.116524 4482.27002 125.096817 6674.22998 125.132858 6476.549805 129.091125 5320.0 131.085449 3873.659912 133.101135 6072.390137 135.116852 10920.370117 143.107666 1567.890015 147.11702 1469.390015 149.120163 3552.659912 149.132553 133800.28125 159.11673 25569.730469 167.128357 1808.23999 167.143021 88305.398438 167.157883 2079.639893 167.791473 1350.140015 175.111221 1360.410034 177.127365 17464.849609 185.153931 8017.379883 195.137878 14360.580078 203.153427 6613.160156 213.148071 15178.44043 231.158951 393004.46875 231.206558 1895.650024 233.161392 2023.0 235.91539 1369.859985 248.163986 4933.839844 248.212158 3551.98999 257.67038 1448.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016289293 PEPMASS=245.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289293 SCANS=9097 55.055191 12128.549805 55.446739 1000.599976 55.995419 1219.900024 57.07058 5471.669922 57.46273 946.48999 67.055161 7433.529785 69.070763 12194.290039 71.007133 1221.109985 71.049873 2202.129883 71.086166 3659.47998 73.065483 1632.51001 76.360626 1275.579956 79.054962 7244.810059 81.070618 18900.5 81.760971 1290.640015 83.049721 2894.860107 83.086197 24794.759766 85.065224 2834.23999 85.101624 2772.209961 91.054817 1972.900024 92.55246 4717.629883 93.070534 13483.040039 95.086182 22921.849609 97.065399 13058.299805 97.09584 1446.819946 97.10173 20422.080078 99.081047 1417.040039 101.06002 2098.110107 103.976761 1276.079956 105.070374 2304.399902 107.086014 25950.029297 109.065277 1509.27002 109.101799 7112.459961 111.080856 10296.849609 111.11731 2494.530029 112.376137 1248.439941 115.075523 3177.620117 115.111969 1579.459961 117.327812 1258.959961 121.101547 20145.369141 123.117043 4414.540039 125.096497 11645.259766 129.090912 3014.580078 131.085663 10819.419922 135.116776 5832.5 137.132217 1685.359985 139.111786 5376.0 139.148148 2337.129883 143.107178 2714.26001 145.101273 2697.139893 147.11673 2563.439941 149.132553 5711.910156 163.148132 71022.726562 163.161942 2714.149902 173.132553 29355.359375 181.158707 34885.140625 191.142929 5912.120117 199.169449 2536.459961 209.153442 6276.259766 210.768936 1460.98999 227.164169 3323.899902 245.174789 62048.050781 245.200394 2739.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016289295 PEPMASS=245.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289295 SCANS=9098 51.087879 1036.099976 53.727341 1129.839966 54.172699 940.719971 55.054951 1293.310059 67.054817 1077.869995 73.765671 979.840027 81.070648 2503.800049 83.086121 3721.419922 84.108391 1093.22998 84.691139 1274.390015 92.554298 1697.619995 93.070122 1736.099976 95.085907 3262.050049 97.101562 3321.159912 107.085876 2318.23999 111.080811 1848.829956 121.101143 2265.659912 131.567719 1325.199951 163.148239 10716.389648 165.704254 1299.810059 173.132309 3509.189941 181.158325 4249.540039 245.17453 8508.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016289297 PEPMASS=262.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCC(O)=O INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17) INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289297 SCANS=9099 50.405689 1231.949951 55.055012 5384.330078 57.070831 2608.0 60.022789 1224.469971 60.197922 1205.569946 67.054993 2794.48999 69.070633 9638.639648 69.217056 1417.400024 71.049767 1614.050049 71.086166 3016.22998 79.054779 3276.060059 81.070663 14797.400391 83.049522 3097.27002 83.086273 20577.960938 85.065331 1951.390015 85.101738 1970.530029 92.552872 2452.830078 93.070763 8771.929688 95.086151 17561.039062 97.065323 9328.429688 97.101753 15980.419922 101.060089 1489.310059 105.070457 2309.48999 107.086067 20334.960938 109.10154 7496.290039 111.081017 10407.030273 115.075829 4049.389893 117.070099 1776.099976 121.101433 16307.730469 123.117203 3847.419922 125.096207 12091.110352 127.075172 1522.709961 129.091034 4759.850098 131.085403 7725.209961 135.116852 6852.689941 139.111771 6220.640137 139.148224 2645.590088 143.106918 2102.330078 145.101318 1816.939941 147.116669 3804.300049 149.13295 4841.160156 159.116806 1547.97998 163.148148 82057.25 163.162277 2701.189941 173.132523 36059.578125 176.259903 1351.939941 181.14241 1863.369995 181.158661 48908.070312 191.1427 9734.959961 199.169617 6016.910156 209.153305 13234.290039 217.170227 2206.570068 225.573273 1389.530029 227.16362 12811.969727 245.174728 262378.1875 246.610611 1335.160034 END IONS BEGIN IONS TITLE=CCMSLIB00016289299 PEPMASS=541.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C31H50O6/c1-24(2)30(27-22-20-26(21-23-27)25(3)31(35)36)37-29(34)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-28(32)33/h20-25,30H,4-19H2,1-3H3,(H,32,33)(H,35,36) INCHIAUX=KXNMFWHOCLNUEM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289299 SCANS=9100 56.579491 1748.400024 60.149681 34736.269531 63.432961 1912.02002 65.576714 1779.859985 66.120567 1973.959961 69.385971 2165.959961 80.42495 1993.609985 89.060371 49642.28125 90.063217 6509.649902 91.054649 4795.859863 91.144608 2112.820068 92.549057 15162.730469 92.555733 9256.900391 105.069977 7986.160156 107.049507 39244.550781 107.070389 4127.149902 117.063454 2673.629883 117.070236 32133.789062 119.085983 14162.929688 131.085358 7480.189941 133.086105 43757.679688 134.08963 13176.049805 135.335052 2576.679932 147.080307 2719.639893 159.116852 120975.007812 162.863495 2476.790039 163.075302 189457.171875 177.09079 21053.060547 177.112274 13480.0 178.115021 6381.799805 189.77623 2006.369995 205.102203 3257.370117 205.122314 132876.5 205.141907 5402.359863 206.404251 2320.439941 227.103928 23241.720703 230.262741 2036.98999 233.476822 2189.949951 260.8992 2406.590088 272.67041 2527.27002 295.109558 2167.629883 327.200195 10715.19043 328.204773 9459.589844 337.23468 628027.75 337.319305 3351.639893 541.127075 2955.860107 541.349976 612135.9375 541.520447 3699.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016289301 PEPMASS=536.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C31H50O6/c1-24(2)30(27-22-20-26(21-23-27)25(3)31(35)36)37-29(34)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-28(32)33/h20-25,30H,4-19H2,1-3H3,(H,32,33)(H,35,36) INCHIAUX=KXNMFWHOCLNUEM-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289301 SCANS=9101 50.201401 3140.76001 51.28022 3423.070068 55.05534 10714.959961 67.054817 4289.140137 69.070702 4572.279785 71.086273 4162.700195 81.070587 7239.200195 83.086151 3909.399902 84.081383 3669.909912 91.05481 35542.589844 92.550507 31607.310547 93.070503 4582.359863 95.08606 10448.650391 97.101707 5381.589844 105.07032 28805.849609 107.049583 278232.0 107.055557 5607.22998 107.086617 3720.209961 109.101646 8653.259766 115.054802 6335.689941 117.070229 157453.28125 117.07711 2553.98999 118.077499 6049.390137 119.085808 111053.070312 121.065048 5598.680176 121.101196 8454.070312 123.117416 5372.129883 125.096283 4319.259766 125.625687 3904.97998 129.070999 4772.990234 131.085571 46305.671875 135.080261 10352.410156 135.116745 7267.299805 137.132919 4457.189941 141.57547 3998.27002 147.080307 14671.120117 149.132492 8396.360352 159.116867 759336.75 161.132462 11181.629883 163.075317 1216155.625 163.103546 7011.310059 163.147903 4464.759766 177.091034 123074.578125 205.082123 16321.530273 205.091202 8530.209961 205.12233 2203191.5 205.161896 16081.910156 219.211136 13233.160156 236.164886 9302.580078 237.221329 11820.870117 247.555801 3820.879883 260.076965 3983.899902 265.215698 10218.740234 276.309509 4332.899902 283.227051 8647.19043 301.237122 257909.859375 536.335083 25254.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016289303 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Undecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C24H36O6/c1-17(2)23(20-15-13-19(14-16-20)18(3)24(28)29)30-22(27)12-10-8-6-4-5-7-9-11-21(25)26/h13-18,23H,4-12H2,1-3H3,(H,25,26)(H,28,29) INCHIAUX=AADHFYFUFADEOU-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289303 SCANS=9102 50.71505 14995.269531 51.089062 13767.650391 51.252041 14724.120117 71.185997 18165.470703 91.054672 95859.203125 92.548653 117566.46875 92.555321 98501.539062 103.054398 22648.289062 105.070442 72896.976562 107.049599 746724.9375 107.056648 25543.710938 112.426826 19439.669922 117.070168 471750.28125 118.078201 22007.25 119.085854 342727.1875 131.085815 149253.75 135.080063 39314.78125 144.092972 27142.589844 147.079926 26056.960938 157.101379 29096.199219 158.104477 21747.900391 159.116867 1765999.625 161.059647 77778.03125 162.062973 32657.119141 163.075302 2794252.25 177.091019 324487.9375 203.107605 49592.769531 204.109665 55406.761719 205.122345 1835437.875 227.104355 312389.4375 239.076584 46183.050781 239.086487 36352.25 239.125244 8018482.0 357.347809 19141.089844 394.719025 22938.429688 443.240356 7155951.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289305 PEPMASS=438.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Undecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C24H36O6/c1-17(2)23(20-15-13-19(14-16-20)18(3)24(28)29)30-22(27)12-10-8-6-4-5-7-9-11-21(25)26/h13-18,23H,4-12H2,1-3H3,(H,25,26)(H,28,29) INCHIAUX=AADHFYFUFADEOU-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289305 SCANS=9103 51.023941 7804.629883 51.04792 5724.75 51.279881 38176.511719 51.282001 12340.849609 53.039688 11245.040039 54.285019 9411.05957 55.055119 103134.679688 57.070759 13690.290039 58.066059 13021.910156 59.05003 13885.30957 63.024101 8324.049805 65.03968 10982.099609 67.055099 17538.710938 69.070717 129790.703125 71.050056 17876.880859 72.081543 9108.389648 77.03965 17057.949219 78.047592 9545.929688 79.054962 61315.269531 80.82029 7310.689941 81.06694 6690.799805 81.070732 65691.148438 83.050049 11129.139648 83.086189 51581.910156 84.077766 7805.939941 84.081543 82181.226562 85.065758 8865.929688 85.076668 13127.709961 86.097137 159334.8125 87.08107 11977.94043 89.746246 7110.279785 90.046806 9284.120117 91.050201 9560.55957 91.05484 514328.75 92.547211 13968.799805 92.553413 67931.6875 93.070511 114143.40625 95.086128 79389.023438 97.065376 124363.71875 101.060303 8560.150391 103.054787 35051.019531 104.062576 26170.470703 105.063187 11776.889648 105.070343 341611.28125 106.483856 8200.429688 107.049606 3683910.0 107.064919 28715.320312 107.085953 122456.953125 109.101387 55285.160156 111.080933 33058.960938 111.117271 58615.5 115.054298 64909.28125 115.075577 29837.080078 116.062691 10220.219727 117.070229 2333100.5 118.077888 92437.710938 119.085854 1384032.0 121.065086 78335.726562 121.101372 46477.789062 127.087173 16118.44043 128.061951 13090.919922 129.069794 64645.03125 129.10228 45880.871094 130.077515 21961.830078 131.085693 642084.5625 131.093613 9569.230469 132.093155 13543.089844 133.101562 36747.378906 135.080734 135362.0625 135.10643 18489.259766 135.116943 657291.875 135.127441 18010.039062 143.085419 29861.189453 144.093704 62346.121094 145.064941 67979.15625 145.10112 78613.71875 147.080505 173995.8125 151.075974 43476.25 153.127533 635384.9375 153.137222 11237.679688 156.149643 67720.296875 157.1008 19148.800781 159.066513 12892.839844 159.081268 31049.050781 159.089767 55184.410156 159.095016 47783.660156 159.116943 8983194.0 159.138458 47476.25 159.144211 68846.40625 159.152145 21837.380859 159.159607 13646.919922 159.17485 11434.780273 160.124771 16271.299805 163.022385 18180.960938 163.046616 87716.953125 163.053177 57421.820312 163.075378 14348126.0 163.104309 87432.84375 163.112015 117224.703125 163.120758 8890.519531 163.131683 7519.620117 163.135605 13678.910156 171.137756 38466.089844 177.091049 1551324.75 177.123337 10663.889648 181.12204 77168.21875 187.111893 43348.949219 194.352081 9296.169922 199.118011 6138.419922 199.132874 330293.59375 199.151321 15437.910156 205.047836 21703.730469 205.070602 44250.019531 205.081955 121442.617188 205.090591 57471.519531 205.122421 19421648.0 205.154022 134978.53125 205.162308 145338.859375 205.174393 48841.699219 205.184555 24063.380859 205.20874 17540.900391 217.143463 4092290.0 217.186752 31609.039062 219.148514 9245.55957 322.273621 9096.919922 322.309265 25413.919922 329.450714 7758.419922 367.372803 16453.070312 438.223236 12163.0 438.361176 11064.219727 END IONS BEGIN IONS TITLE=CCMSLIB00016289307 PEPMASS=387.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pimelic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C20H28O6/c1-13(2)19(26-18(23)8-6-4-5-7-17(21)22)16-11-9-15(10-12-16)14(3)20(24)25/h9-14,19H,4-8H2,1-3H3,(H,21,22)(H,24,25) INCHIAUX=KFWUSPHEEYJMOR-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289307 SCANS=9104 52.570961 1473.72998 73.352127 1353.189941 92.553337 3740.320068 101.108093 1683.209961 107.049873 8478.30957 117.070068 5221.939941 119.086243 2210.639893 128.106857 1690.01001 131.085281 2150.340088 139.814362 1696.920044 156.985291 1528.349976 159.11676 25032.529297 163.075394 34984.800781 177.091232 4350.790039 183.046082 3025.199951 183.062851 91276.53125 205.122421 20499.970703 227.104416 3731.75 249.882034 1551.22998 271.211426 2531.469971 387.177734 85282.351562 387.228912 2159.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016289309 PEPMASS=382.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pimelic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C20H28O6/c1-13(2)19(26-18(23)8-6-4-5-7-17(21)22)16-11-9-15(10-12-16)14(3)20(24)25/h9-14,19H,4-8H2,1-3H3,(H,21,22)(H,24,25) INCHIAUX=KFWUSPHEEYJMOR-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:2657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289309 SCANS=9105 50.004829 1256.709961 54.31287 1275.439941 60.565529 1673.310059 69.070686 3276.790039 78.62088 1552.390015 79.058067 1265.27002 85.76368 1577.329956 86.097031 1962.439941 90.977112 2055.26001 91.054741 4757.350098 92.552147 3457.76001 95.44133 1586.319946 105.070503 2683.860107 107.049606 46216.351562 117.070183 28108.75 118.078033 2041.439941 119.085793 14654.360352 131.085434 7006.629883 143.070511 22284.029297 156.14949 1808.609985 159.116913 118889.40625 159.126984 2335.75 159.564774 1511.73999 161.080917 49316.53125 163.075378 188240.625 177.091019 19131.380859 205.122375 305181.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016289311 PEPMASS=485.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Tetradecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C27H42O6/c1-20(2)26(23-18-16-22(17-19-23)21(3)27(31)32)33-25(30)15-13-11-9-7-5-4-6-8-10-12-14-24(28)29/h16-21,26H,4-15H2,1-3H3,(H,28,29)(H,31,32) INCHIAUX=COYHFVRBZDWDHW-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289311 SCANS=9106 51.39843 9214.660156 52.350441 8819.799805 53.92057 222547.046875 55.150822 10015.769531 68.074791 9321.700195 69.070503 13999.259766 81.384483 11336.200195 89.060066 23727.800781 90.648941 12746.280273 91.054657 50029.398438 92.551117 60752.359375 93.070084 11333.099609 95.085876 20781.349609 97.101486 14161.730469 97.493118 10745.139648 97.845497 12427.860352 105.070038 41377.988281 107.049553 350175.71875 108.260223 11290.370117 115.079323 16467.619141 115.086952 272587.34375 116.090057 46650.351562 117.061836 22603.390625 117.070183 261526.578125 119.085823 134705.875 123.091347 12586.69043 123.116318 12207.719727 125.000938 12335.870117 131.085663 62187.191406 133.086288 14783.040039 134.08728 10694.110352 135.081024 18560.060547 141.208466 11397.740234 145.064697 11664.620117 147.080658 14709.360352 159.116913 836553.625 163.075363 1312538.75 163.087173 23936.080078 177.091156 128660.046875 205.122437 903882.9375 211.521774 11127.450195 227.104172 181367.203125 254.211792 25313.009766 281.172333 4562726.5 366.372986 45961.609375 383.334991 42313.589844 383.398315 13657.089844 388.738129 12705.040039 395.362579 13613.429688 397.349884 69559.109375 409.378418 76241.601562 414.378235 43268.710938 420.214478 14637.790039 421.342712 27308.820312 422.345734 239654.078125 440.355652 35002.769531 485.287476 4032313.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289313 PEPMASS=547.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Eicosanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C33H54O6/c1-26(2)32(29-24-22-28(23-25-29)27(3)33(37)38)39-31(36)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-30(34)35/h22-27,32H,4-21H2,1-3H3,(H,34,35)(H,37,38) INCHIAUX=CFZXMRXYEPMFEW-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289313 SCANS=9107 50.335011 1553.26001 57.426922 1810.939941 61.909821 1982.01001 65.651253 1898.099976 69.070503 1814.050049 84.0811 4174.709961 91.054733 6331.189941 92.553467 9902.349609 95.08606 2882.580078 97.102112 2316.0 105.070511 2417.23999 107.049583 20999.089844 109.101303 2647.879883 117.070084 17800.800781 118.760246 1840.810059 119.085716 7303.490234 123.11657 1915.640015 131.085312 4109.77002 149.132675 1917.130005 149.493164 1757.73999 159.116959 51368.539062 163.075363 89476.4375 163.089096 4824.5 177.090912 5988.799805 199.370819 1804.109985 205.107849 2043.790039 205.12233 81640.453125 205.141891 4162.859863 232.169144 5822.149902 278.249207 2095.469971 279.269653 3079.26001 307.261902 2799.949951 325.276489 2114.830078 343.284515 26622.630859 494.507141 2307.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016289315 PEPMASS=569.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Eicosanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C33H54O6/c1-26(2)32(29-24-22-28(23-25-29)27(3)33(37)38)39-31(36)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-30(34)35/h22-27,32H,4-21H2,1-3H3,(H,34,35)(H,37,38) INCHIAUX=CFZXMRXYEPMFEW-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289315 SCANS=9108 50.777222 1524.640015 53.59832 2024.880005 63.26416 28731.720703 66.31102 1672.839966 66.585869 1804.130005 68.343361 2034.949951 70.327148 2013.530029 91.05452 3725.72998 92.552803 17567.630859 105.069893 5596.709961 107.049591 35412.398438 107.857773 2064.639893 117.063591 2278.899902 117.070183 27048.980469 119.085663 12125.089844 131.08522 6033.140137 151.342621 2342.110107 159.103607 3156.389893 159.116867 86549.640625 163.075317 134570.15625 163.087479 2365.060059 167.162933 2266.77002 167.992538 2712.719971 177.091217 17519.980469 205.122299 95106.21875 205.141968 4041.350098 212.842987 2517.679932 225.428635 2204.689941 227.104202 22715.529297 265.260986 2177.48999 275.822144 2405.01001 277.606903 2330.02002 323.539246 2298.860107 365.266052 493052.21875 402.231171 2559.48999 538.772888 2327.449951 569.381165 492923.1875 569.5672 3446.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016289317 PEPMASS=564.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Eicosanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C33H54O6/c1-26(2)32(29-24-22-28(23-25-29)27(3)33(37)38)39-31(36)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-30(34)35/h22-27,32H,4-21H2,1-3H3,(H,34,35)(H,37,38) INCHIAUX=CFZXMRXYEPMFEW-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289317 SCANS=9109 51.279831 10395.679688 55.055149 39869.769531 57.070789 20903.949219 59.04985 5179.859863 65.039352 3106.189941 67.055069 19814.769531 69.070717 25384.839844 71.086304 18627.169922 73.126343 3175.159912 77.03923 6702.220215 79.054871 10562.959961 81.070663 42697.621094 83.08625 31228.730469 85.101753 17727.259766 86.033318 2923.300049 91.054787 157978.421875 92.552063 44462.351562 93.070549 27102.089844 95.086098 66414.507812 97.06517 13372.019531 97.101837 28524.939453 99.080727 3591.360107 100.402496 3163.939941 101.059937 3489.790039 103.054848 10655.990234 104.062431 10748.410156 105.07029 100493.023438 105.077187 6908.120117 106.209023 2951.26001 107.049561 1062363.75 107.064407 7353.870117 107.085907 22844.519531 109.101509 47766.351562 111.08094 15153.179688 111.117233 11734.360352 115.054253 16063.799805 115.075523 9563.290039 117.070183 663960.75 118.078011 26994.470703 119.085823 399657.15625 121.064903 24235.119141 121.101303 45285.570312 123.091637 4001.669922 123.116997 29020.429688 125.096237 16497.990234 125.132523 6251.120117 128.062057 6554.22998 129.069901 19112.279297 129.090668 7636.850098 130.078171 3481.590088 131.085632 174714.5 131.093613 2960.51001 133.101364 8862.929688 135.080734 37674.0 135.116989 43588.300781 137.132843 10420.44043 139.112091 23022.279297 143.085327 7596.0 143.106873 6201.069824 144.093491 14393.629883 145.064926 31140.789062 145.101898 9420.730469 147.080521 40183.488281 147.117157 4075.580078 149.132645 23622.810547 151.075256 11630.860352 151.147751 6849.290039 153.127213 21957.529297 157.101379 5721.27002 157.122482 10637.099609 159.081635 8477.599609 159.089844 15498.379883 159.116882 2580681.0 159.137955 14054.299805 159.144257 19519.080078 160.121918 3765.570068 161.132568 3537.449951 163.046631 26377.130859 163.053162 20542.349609 163.075317 4173074.5 163.097855 24499.859375 163.103638 28804.5 163.111954 11828.330078 163.146652 23178.939453 165.163559 5608.75 167.14299 14598.030273 171.137985 6360.560059 175.148026 7488.509766 177.091003 448802.75 177.107147 7056.410156 177.163742 16585.029297 179.178345 3646.969971 181.15892 12715.990234 185.153412 6840.819824 187.111404 10587.209961 189.16333 10594.099609 191.179779 11563.349609 193.158325 4729.140137 195.174683 12526.040039 199.168854 5516.310059 204.101929 6238.319824 205.07045 11721.490234 205.082184 28995.070312 205.090668 20970.449219 205.122314 4808417.0 205.154205 31700.679688 205.162277 35773.570312 205.173401 9704.879883 205.187881 4673.220215 205.19664 10617.379883 207.174316 10072.379883 209.19014 4547.620117 213.185837 6034.609863 223.204117 5120.899902 227.199661 4170.890137 233.171997 4047.01001 237.224609 4151.470215 241.215088 4375.939941 261.257507 39343.960938 279.267487 39266.640625 289.252594 28382.310547 297.28006 6724.819824 307.263031 70797.023438 310.274109 10789.80957 311.275909 7822.419922 316.580719 3283.550049 325.272095 35055.671875 329.289154 4748.709961 343.284088 689210.5625 390.642059 3756.860107 564.610535 6135.859863 END IONS BEGIN IONS TITLE=CCMSLIB00016289319 PEPMASS=508.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Hexadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C29H46O6/c1-22(2)28(25-20-18-24(19-21-25)23(3)29(33)34)35-27(32)17-15-13-11-9-7-5-4-6-8-10-12-14-16-26(30)31/h18-23,28H,4-17H2,1-3H3,(H,30,31)(H,33,34) INCHIAUX=VJOXEVNFCVGCSL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289319 SCANS=9110 51.28006 43534.761719 52.30489 16968.660156 55.055111 123690.132812 57.070869 55795.050781 59.293251 20007.660156 61.698681 23594.900391 67.048576 21676.560547 67.055077 54216.828125 69.070572 99260.34375 71.086418 50295.078125 74.698227 20064.160156 77.039352 24856.119141 79.055008 39421.859375 81.070473 153375.375 83.086212 87559.632812 85.10183 45577.78125 91.054787 518556.8125 92.551727 151963.34375 93.070419 91582.710938 95.086128 239870.796875 97.065323 59495.75 97.101639 102046.757812 101.060387 32044.939453 105.070374 395008.4375 107.049568 3743416.5 107.085907 105099.617188 109.10144 140229.84375 111.080902 59771.699219 111.117142 33796.0 113.097107 25404.25 115.054611 72515.398438 115.07531 43868.75 117.058121 28613.099609 117.070198 2262250.25 118.077637 131151.125 119.077103 33572.410156 119.085838 1328976.125 121.065048 68227.203125 121.101631 226658.28125 123.116989 126694.773438 124.742683 21623.730469 125.096077 67345.148438 125.132584 26450.009766 129.070175 65357.589844 129.091415 24154.900391 131.085617 618588.8125 132.093506 28164.380859 133.101044 115136.796875 135.080566 104372.828125 135.116837 235270.453125 137.132187 31522.009766 139.111877 94700.640625 143.107086 24606.820312 144.093384 29840.460938 145.064896 86724.0625 145.101059 40093.53125 147.080688 176642.96875 149.132523 182517.765625 151.07515 48804.328125 151.11174 35714.28125 153.127335 86915.046875 159.08168 36826.910156 159.089783 65072.738281 159.116882 10599975.0 163.046692 117946.757812 163.05336 61604.039062 163.075333 17092860.0 163.103226 115402.5625 163.148117 55188.78125 167.14325 105189.59375 177.091034 1773302.75 181.158264 39413.390625 185.154205 38013.140625 187.111343 38950.839844 205.081985 155242.890625 205.091171 95595.75 205.122345 21452540.0 205.162277 148429.375 205.17392 53814.269531 205.194641 323399.46875 215.179337 103160.953125 223.205856 236560.671875 233.189713 51338.558594 241.216461 43615.289062 251.201004 169890.53125 269.210999 185114.015625 279.781372 25597.240234 287.221558 3789306.5 353.684113 23975.240234 387.914612 26306.119141 508.539612 32097.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016289321 PEPMASS=449.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289321 SCANS=9111 55.055191 13522.120117 57.034458 4018.709961 57.070709 8196.030273 67.054871 11798.769531 69.070686 13077.179688 71.049721 3898.969971 71.086197 5992.930176 74.267517 3732.209961 79.054787 5251.25 81.070442 22662.439453 83.086281 26882.509766 85.065567 6460.77002 91.054741 39321.480469 92.549347 19654.630859 92.555527 8471.990234 93.070534 11576.129883 94.543556 4043.22998 95.086143 30767.490234 97.065277 15511.360352 97.10157 25877.310547 105.070427 20757.349609 107.049522 220408.375 107.086143 26605.730469 109.101089 6026.160156 111.081146 11641.679688 111.117393 6014.700195 115.054527 8014.930176 115.075569 9297.009766 117.070221 162789.921875 118.078163 7479.100098 119.085823 74478.40625 121.064987 5136.589844 121.101334 23637.199219 123.091843 33764.390625 123.116997 8398.330078 124.997879 4384.140137 125.096359 15812.080078 129.070267 6093.919922 129.092041 6409.950195 131.085785 53377.039062 135.08075 9318.259766 135.116486 8942.450195 136.31601 4123.919922 139.111649 6786.839844 144.093765 4981.200195 145.064972 8861.580078 145.100922 4983.450195 147.080444 7687.410156 147.117889 5934.709961 149.132111 5678.419922 154.12265 10436.150391 159.116852 509412.5625 163.06488 15785.400391 163.075287 806525.875 163.14801 101975.148438 163.161346 3451.52002 171.149048 13386.129883 173.132492 43355.070312 177.090942 83422.78125 179.475433 5297.930176 180.919968 4510.580078 181.158508 64540.96875 191.143311 12296.389648 199.169678 7026.089844 205.122284 837226.375 209.153503 13650.160156 226.179962 10188.879883 227.103821 13309.400391 227.164627 13083.740234 227.18399 7882.109863 245.089706 6372.350098 245.115356 123213.40625 245.147491 7107.089844 245.174561 471685.40625 319.155731 12166.280273 323.218994 4628.160156 325.357941 5275.669922 337.165375 5007.350098 350.266541 19547.539062 367.177979 10017.620117 378.259674 6537.509766 384.627899 4814.399902 385.186096 23889.779297 449.231873 101568.273438 449.291595 32612.599609 449.342316 10452.25 449.38916 5251.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016289323 PEPMASS=471.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289323 SCANS=9112 52.36338 1023477.375 52.453781 43818.320312 54.761879 44370.679688 55.08128 47662.089844 68.866898 52245.019531 72.771797 50817.648438 91.054703 299059.1875 92.551857 104844.203125 94.660637 52353.140625 96.457939 54045.039062 105.070358 186956.0625 107.049561 2168234.0 109.488724 50419.941406 115.055367 68912.953125 117.070259 1547850.625 119.077904 82526.007812 119.085831 788420.1875 121.064827 76306.1875 129.102112 66783.101562 131.085617 337436.59375 135.081024 87125.609375 147.079941 54032.96875 159.116867 5457362.0 163.075348 8040457.5 177.090973 949923.0625 178.715118 52319.609375 200.542877 63860.21875 205.10791 107056.179688 205.122406 5132084.0 227.103851 855148.1875 267.097717 180280.890625 267.156647 23368858.0 271.718811 59216.5 355.305511 62078.210938 471.271912 19419230.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289325 PEPMASS=466.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C26H40O6/c1-19(2)25(22-17-15-21(16-18-22)20(3)26(30)31)32-24(29)14-12-10-8-6-4-5-7-9-11-13-23(27)28/h15-20,25H,4-14H2,1-3H3,(H,27,28)(H,30,31) INCHIAUX=HERIQUXKDNQFRL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289325 SCANS=9113 51.279961 10836.719727 51.813419 8375.629883 55.055092 26554.449219 64.15612 4196.169922 67.054977 6900.689941 69.001068 4645.129883 69.070679 14382.349609 71.086327 8079.52002 74.184898 4091.350098 76.386337 4380.0 79.055054 9214.240234 81.070831 27456.650391 83.08609 29989.759766 85.065323 4364.629883 87.044823 5601.410156 87.698776 4058.870117 91.054787 109549.132812 92.552544 28029.699219 93.070503 19831.759766 94.101173 5175.529785 95.086327 24943.550781 97.064873 10479.080078 97.101631 17571.310547 101.059891 7012.930176 103.054947 4586.009766 105.033623 4973.450195 105.070343 83123.851562 107.049561 714068.625 107.085922 28591.189453 109.101486 13535.669922 110.192009 4401.75 111.080757 14436.610352 115.054749 16463.029297 115.075638 5112.25 117.058067 7154.560059 117.070198 547533.0625 118.077972 31217.050781 118.295639 4667.72998 119.076927 5590.27002 119.085777 234764.40625 119.34417 4253.899902 121.065041 74354.4375 121.101257 27432.050781 123.116859 7045.549805 125.095886 12223.19043 128.062119 6842.859863 129.070297 15594.05957 129.101974 6845.439941 131.085648 153242.25 132.093719 4762.830078 133.101349 10771.19043 133.717834 4741.430176 135.080322 30037.439453 135.116959 9963.179688 138.055328 6666.129883 139.112473 10185.230469 143.085342 6651.430176 143.107071 6679.439941 144.093521 10764.280273 145.064697 28492.339844 145.101959 7696.509766 147.080444 35139.878906 149.132614 53605.449219 151.07547 12460.330078 157.121109 5081.990234 159.089813 17099.759766 159.116867 2403100.75 159.138184 10593.209961 159.143265 13655.469727 163.075317 3055435.75 163.103241 19073.560547 163.14798 103648.867188 167.1427 30414.289062 173.132538 33814.859375 177.091034 578357.625 177.125351 15122.150391 181.158569 52572.609375 187.112045 14090.790039 191.106079 34195.089844 191.143524 11906.75 195.138336 7639.339844 199.169266 10738.209961 205.08197 28244.220703 205.091385 20771.5 205.12233 4119799.25 205.162338 29451.310547 209.092087 20833.970703 209.153259 12255.889648 219.137939 451690.75 227.163162 34035.640625 231.158752 53856.859375 233.151581 6085.0 245.174683 836793.125 291.768188 5315.160156 321.298126 4886.799805 421.306122 28819.199219 466.317596 143412.921875 466.499969 24402.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016289327 PEPMASS=435.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C25H38O6/c1-18(2)24(21-16-14-20(15-17-21)19(3)25(29)30)31-23(28)13-11-9-7-5-4-6-8-10-12-22(26)27/h14-19,24H,4-13H2,1-3H3,(H,26,27)(H,29,30) INCHIAUX=ARPQZKSNWNJXPL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289327 SCANS=9114 50.698311 1393.469971 55.055092 8390.209961 55.571709 1731.900024 57.070728 3113.98999 59.248779 1791.51001 59.705372 1684.030029 67.054977 3143.389893 68.084511 1645.709961 69.07074 12586.230469 71.085983 2002.189941 71.544029 1732.949951 79.054657 4518.259766 81.070549 12850.94043 83.086227 19447.650391 83.798264 2190.419922 85.065201 2335.050049 86.096786 3147.97998 91.054878 23935.5 91.862633 1690.959961 92.551514 4116.689941 93.070412 14862.259766 95.08622 11370.5 97.065292 13945.969727 97.101593 5393.700195 99.378273 2013.400024 104.062424 1909.050049 105.070374 13214.799805 107.049553 129490.039062 107.085648 13379.549805 107.127693 2069.419922 109.101852 8988.429688 111.080887 10396.049805 111.3293 1772.97998 115.054581 4123.990234 115.075287 3284.580078 115.087067 9275.830078 117.070168 86827.101562 117.076881 1185.540039 118.078163 4317.419922 119.085823 46017.171875 121.065063 3570.27002 121.101471 10126.730469 123.092033 21324.380859 123.116653 2707.159912 125.096123 4830.399902 125.132301 4145.549805 129.069855 4548.390137 129.091782 3195.889893 129.102386 7378.5 131.085449 20601.890625 133.101196 3774.51001 135.080231 3868.23999 135.116882 8336.900391 136.947906 2064.800049 144.09343 2917.949951 145.064728 3806.73999 147.080612 3487.969971 149.132538 88705.726562 149.14476 2910.370117 149.327225 1946.550049 159.116806 291954.5625 163.075272 435642.40625 167.143066 56241.371094 171.149017 1979.689941 177.091049 44737.570312 177.127151 12555.410156 180.147079 1997.420044 185.153458 4152.950195 195.137924 9232.269531 205.122284 456195.0625 213.14859 14872.200195 213.166199 2589.580078 231.158951 320159.28125 234.751266 2246.290039 336.248718 10415.450195 393.884644 1955.619995 417.359863 3711.439941 435.272095 6910.779785 435.323944 11014.639648 435.371399 3664.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016289329 PEPMASS=457.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C25H38O6/c1-18(2)24(21-16-14-20(15-17-21)19(3)25(29)30)31-23(28)13-11-9-7-5-4-6-8-10-12-22(26)27/h14-19,24H,4-13H2,1-3H3,(H,26,27)(H,29,30) INCHIAUX=ARPQZKSNWNJXPL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289329 SCANS=9115 50.80217 36459.300781 50.805981 613528.3125 55.05513 44763.859375 70.393204 32643.759766 91.054543 129269.117188 92.551033 240470.484375 105.069977 115723.976562 107.049553 1130910.25 115.086533 119912.046875 116.090347 39153.941406 117.062172 44893.628906 117.070183 745894.1875 119.085709 399792.46875 129.102585 46602.359375 131.085815 183675.828125 135.080795 38437.800781 144.3647 35971.089844 147.080154 74588.59375 159.116867 2694047.25 159.127304 28140.539062 163.075333 4317421.0 163.086761 74656.367188 177.090881 454016.6875 205.12233 2917620.5 205.150925 46406.109375 227.104172 443417.6875 253.1409 13464048.0 297.049896 40380.421875 369.319855 80948.570312 386.346527 48929.25 394.314697 212343.28125 457.255951 11277608.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289332 PEPMASS=452.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C25H38O6/c1-18(2)24(21-16-14-20(15-17-21)19(3)25(29)30)31-23(28)13-11-9-7-5-4-6-8-10-12-22(26)27/h14-19,24H,4-13H2,1-3H3,(H,26,27)(H,29,30) INCHIAUX=ARPQZKSNWNJXPL-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289332 SCANS=9116 50.171101 1705.810059 50.256069 3309.51001 51.28006 2509.01001 51.734661 2011.26001 55.055111 21798.300781 57.070751 5492.259766 58.06596 7991.339844 67.055069 7866.600098 69.070602 14886.820312 71.050087 2306.76001 71.086388 3347.649902 74.641533 1799.920044 77.039574 2819.26001 79.054962 6710.759766 81.07061 15449.049805 83.05014 2754.919922 83.086212 15886.0 84.081482 57631.179688 85.065659 3240.199951 85.076721 8117.430176 85.101936 3360.070068 86.09185 3911.709961 86.097107 93528.171875 89.060333 5163.600098 91.054802 57410.949219 92.548958 11988.129883 92.555428 6090.560059 93.070602 17184.009766 95.086067 21234.269531 97.065277 11610.799805 97.101822 13152.370117 103.054672 3391.98999 104.062538 2496.97998 105.070412 47282.789062 105.781914 2367.48999 106.714996 2516.27002 107.049606 218837.546875 107.086021 14867.450195 109.101677 9934.209961 111.080963 8803.269531 111.092079 6161.160156 111.117317 4061.580078 115.054337 12530.589844 115.075829 3662.610107 117.070259 437270.65625 118.077881 7883.27002 119.085876 91639.09375 121.065086 34236.679688 121.101357 19090.429688 123.092369 3002.98999 123.116676 3763.959961 124.039223 3682.659912 125.096039 11814.280273 125.132881 2242.330078 128.061996 5155.850098 129.06987 12741.830078 129.091385 3749.030029 129.102692 10467.700195 130.077911 5463.959961 131.085693 83458.429688 133.086182 4418.680176 133.101822 5089.100098 135.081009 13643.679688 135.116882 26581.410156 139.11171 4786.390137 143.08551 4685.149902 144.093338 12290.5 145.064972 11713.049805 145.101669 5987.870117 147.080475 32185.039062 149.023544 10599.75 149.132751 33961.890625 151.075516 4575.77002 153.127548 10756.05957 155.779556 2533.090088 156.149628 43693.839844 157.101395 6623.5 159.082001 6806.509766 159.08963 17409.589844 159.095169 16875.019531 159.116943 2576616.75 159.138702 10995.160156 159.144287 16947.109375 159.15239 6988.0 161.132523 3369.929932 163.075363 930232.0625 163.11174 4643.379883 167.143188 23986.769531 169.100784 9962.129883 170.098495 2365.110107 171.116959 7752.379883 177.09111 228061.28125 177.107391 5070.25 177.125504 6002.660156 177.163803 24788.949219 181.101196 21186.539062 182.108658 5343.089844 183.117371 17066.099609 187.111832 18109.390625 191.106705 12622.519531 195.137924 3434.860107 195.174561 21045.599609 205.122406 1232935.625 205.162079 8372.349609 209.132477 10343.480469 209.52951 3537.0 213.148285 9290.129883 213.18486 12978.509766 217.14325 20055.439453 219.138031 224142.65625 223.149017 3139.600098 227.106583 87504.117188 227.129044 3355.590088 231.159103 247670.46875 307.240631 3248.01001 319.90976 2724.5 322.154785 5498.0 335.273102 18842.699219 336.289795 6109.720215 353.283875 45373.601562 370.175995 5056.120117 371.294464 26481.609375 381.280151 6051.370117 381.346893 8474.80957 388.187714 6356.959961 399.289459 20288.859375 452.306732 75152.507812 452.376129 3441.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016289334 PEPMASS=505.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C30H48O6/c1-23(2)29(26-21-19-25(20-22-26)24(3)30(34)35)36-28(33)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-27(31)32/h19-24,29H,4-18H2,1-3H3,(H,31,32)(H,34,35) INCHIAUX=ZPZZZEOKYIFLCP-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289334 SCANS=9117 51.127701 1277.660034 53.069321 1725.73999 57.070751 1605.0 58.112202 1593.180054 62.15041 1754.140015 62.69762 1586.290039 66.226601 1466.02002 67.055023 2348.939941 68.399147 1938.949951 69.070686 2016.369995 71.086197 2209.159912 76.204811 2027.380005 79.054611 1919.5 81.070633 4297.839844 83.085983 3918.320068 91.054863 8797.610352 92.549538 20219.869141 92.556084 7442.220215 93.070549 2511.399902 95.0858 6689.990234 97.101608 2997.050049 107.049522 41023.679688 107.085693 2536.199951 109.101227 5338.160156 111.116913 1907.47998 112.973007 1911.829956 117.070137 30238.869141 119.086067 13508.370117 121.101418 4257.069824 123.091728 3941.310059 123.117279 3651.679932 131.085266 7266.390137 135.116486 5176.169922 139.111588 2132.48999 147.079941 3136.25 149.132355 4482.459961 153.127182 2149.959961 159.103394 3991.0 159.116852 97325.539062 159.127014 1202.040039 160.120132 7570.72998 163.075302 139671.015625 171.966782 1948.319946 177.090622 15230.230469 205.102295 3407.300049 205.122299 143140.59375 219.210587 5769.939941 224.019333 5087.899902 225.020477 2719.629883 237.221146 4654.649902 247.205093 1990.079956 265.216217 2734.469971 267.287018 3689.51001 283.225739 3727.939941 301.237122 48991.851562 505.348663 9439.349609 505.458557 3785.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016289336 PEPMASS=527.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C30H48O6/c1-23(2)29(26-21-19-25(20-22-26)24(3)30(34)35)36-28(33)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-27(31)32/h19-24,29H,4-18H2,1-3H3,(H,31,32)(H,34,35) INCHIAUX=ZPZZZEOKYIFLCP-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289336 SCANS=9118 50.3564 3091.189941 53.635632 3565.959961 53.957142 3290.820068 55.949909 3529.02002 58.592381 74631.78125 59.65556 3167.610107 61.644199 3949.429932 63.280819 3644.310059 68.996468 3731.439941 69.445023 3782.75 88.815361 4159.370117 89.060303 40029.109375 90.06324 4831.52002 90.840393 3990.199951 91.054626 16465.939453 92.549553 20753.919922 92.555862 7797.310059 101.680923 4267.930176 101.721581 4709.089844 105.069962 5949.410156 107.04277 4978.680176 107.049507 83621.71875 117.063202 5423.220215 117.070297 54034.628906 119.08596 28924.109375 129.102097 10316.540039 131.085236 19705.910156 133.08606 38288.910156 134.089432 10920.849609 159.103485 7340.779785 159.116882 234940.21875 163.075287 361136.96875 163.086746 5942.149902 177.091187 34173.46875 177.112 12249.169922 178.115433 9285.660156 178.153854 5257.080078 205.122391 273464.0625 205.142197 10263.269531 224.335648 4488.169922 227.104218 67392.570312 323.219147 1365413.25 327.202606 8177.490234 328.205994 9296.530273 527.33429 1322156.125 END IONS BEGIN IONS TITLE=CCMSLIB00016289338 PEPMASS=522.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCCCCCCCCCCCCCC(=O)O)C(C)C)cc1 INCHI=InChI=1S/C30H48O6/c1-23(2)29(26-21-19-25(20-22-26)24(3)30(34)35)36-28(33)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-27(31)32/h19-24,29H,4-18H2,1-3H3,(H,31,32)(H,34,35) INCHIAUX=ZPZZZEOKYIFLCP-UHFFFAOYSA-N PUBMED=OH_IBU_diCOOH_SHIPEI.mzML:scan:3129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289338 SCANS=9119 50.214241 41245.359375 51.279861 42687.359375 53.177349 40335.75 55.055229 160668.625 57.07074 114980.382812 60.232498 46961.609375 64.65284 44693.328125 67.055077 109351.546875 69.07074 145648.046875 71.086327 111961.117188 79.054741 96152.71875 81.07045 231242.6875 83.086067 180311.0625 85.101883 50621.851562 91.054771 897244.125 92.551979 112625.726562 93.070702 110854.109375 95.086258 304481.75 97.065033 63323.570312 97.101753 167452.234375 104.061607 56801.398438 105.070282 562465.4375 107.04953 5876360.5 107.086128 119856.171875 109.101509 306764.375 111.080673 113875.648438 115.05526 71401.09375 117.070183 3773224.0 118.078011 181375.390625 119.085831 2416543.5 119.094437 48987.800781 121.065086 144274.46875 121.101463 261482.546875 123.116814 207045.140625 125.096321 134969.90625 129.069962 95397.867188 129.091583 83070.328125 129.832169 53610.71875 131.085617 969290.0625 132.21283 52874.050781 133.100754 108151.757812 135.08046 197955.703125 135.116806 340788.6875 137.132492 90678.40625 139.112 113728.9375 144.093887 108928.851562 145.064911 104015.46875 147.080414 255562.78125 147.11705 64173.730469 149.13208 255018.6875 151.075699 68238.203125 153.127106 171005.140625 159.116852 16223496.0 163.046524 206791.59375 163.075302 26414560.0 163.10321 160046.9375 163.111511 78248.5625 163.14798 153182.859375 165.127335 93988.46875 167.143311 99696.617188 177.090958 2720733.25 177.164505 64980.011719 181.15892 71389.46875 185.154846 72277.859375 187.11174 54409.050781 201.132904 59729.878906 205.081909 231665.828125 205.122299 32095262.0 205.161758 225381.46875 219.210403 398483.625 224.200485 83589.5625 229.19548 88076.929688 237.221252 421992.03125 247.205322 104794.109375 265.215363 353043.96875 283.22699 214671.25 301.237152 5520684.0 307.697052 53805.871094 362.188934 55320.710938 364.184082 69166.0625 425.776855 57432.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016289340 PEPMASS=317.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2-butanediol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(CO)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FO3/c1-3-16(12-21)23-19(22)13(2)15-9-10-17(18(20)11-15)14-7-5-4-6-8-14/h4-11,13,16,21H,3,12H2,1-2H3 INCHIAUX=PEAJQRFZWWYPMA-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289340 SCANS=9120 52.17104 1235.839966 55.054932 1524.569946 73.065262 6104.990234 89.374237 1260.839966 92.5476 1520.900024 92.552544 2408.100098 107.085136 1330.150024 118.98571 1444.76001 136.739349 1505.719971 152.665939 1567.75 177.068558 2342.830078 178.078018 10325.629883 179.085464 28336.679688 180.087601 1414.910034 182.816437 1541.880005 183.060181 4426.279785 184.067886 10903.549805 197.076172 4226.529785 199.091736 143180.375 199.106171 1477.890015 200.094971 2265.27002 211.090118 2116.25 272.141968 1707.030029 286.31308 1519.319946 308.880066 1374.22998 317.168732 1766.680054 332.377625 1485.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016289342 PEPMASS=410.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_(R)-(-)-methyl mandelate (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)c1ccccc1 INCHI=InChI=1S/C24H21FO4/c1-16(19-13-14-20(21(25)15-19)17-9-5-3-6-10-17)23(26)29-22(24(27)28-2)18-11-7-4-8-12-18/h3-16,22H,1-2H3/t16?,22-/m1/s1 INCHIAUX=YYXKLSUAUZTKIP-VXNXSFHZSA-N PUBMED=AP_1052.mzML:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289342 SCANS=9121 80.735313 44162.21875 83.4552 47504.011719 85.373398 42996.570312 89.060364 53652.929688 92.552681 226408.65625 101.474586 44243.28125 107.0495 6124633.5 121.04493 140692.421875 133.064316 53355.109375 133.085953 60358.648438 133.711334 50299.148438 150.558578 48626.761719 152.216904 47583.089844 166.077911 92692.898438 167.070297 1460480.75 171.06041 60967.03125 177.06987 138144.125 178.077637 1263224.0 179.085464 2993627.25 183.060547 492638.25 184.068314 1081858.125 189.224548 49440.679688 197.07608 590537.125 197.094559 110446.046875 199.053757 144706.21875 199.091736 23770098.0 305.133331 917637.625 322.635132 52723.570312 333.128479 55172.648438 393.149139 63916.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016289344 PEPMASS=410.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_methyl 4-hydroxyphenylacetate (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cc1 INCHI=InChI=1S/C24H21FO4/c1-16(19-10-13-21(22(25)15-19)18-6-4-3-5-7-18)24(27)29-20-11-8-17(9-12-20)14-23(26)28-2/h3-13,15-16H,14H2,1-2H3 INCHIAUX=HFCVFPNMWIBQRH-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289344 SCANS=9122 80.735313 44162.21875 83.4552 47504.011719 85.373398 42996.570312 89.060364 53652.929688 92.552681 226408.65625 101.474586 44243.28125 107.0495 6124633.5 121.04493 140692.421875 133.064316 53355.109375 133.085953 60358.648438 133.711334 50299.148438 150.558578 48626.761719 152.216904 47583.089844 166.077911 92692.898438 167.070297 1460480.75 171.06041 60967.03125 177.06987 138144.125 178.077637 1263224.0 179.085464 2993627.25 183.060547 492638.25 184.068314 1081858.125 189.224548 49440.679688 197.07608 590537.125 197.094559 110446.046875 199.053757 144706.21875 199.091736 23770098.0 305.133331 917637.625 322.635132 52723.570312 333.128479 55172.648438 393.149139 63916.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016289346 PEPMASS=521.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_cinchonine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)c1ccnc2ccccc12 INCHI=InChI=1S/C34H33FN2O2/c1-3-23-21-37-18-16-26(23)20-32(37)33(29-15-17-36-31-12-8-7-11-28(29)31)39-34(38)22(2)25-13-14-27(30(35)19-25)24-9-5-4-6-10-24/h3-15,17,19,22-23,26,32-33H,1,16,18,20-21H2,2H3/t22?,23-,26-,32-,33-/m0/s1 INCHIAUX=WXQOMRIIKKUZGE-AAMSKZRTSA-N PUBMED=AP_1052.mzML:scan:2936 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289346 SCANS=9123 53.039371 7794.450195 53.96619 4358.709961 55.054958 8445.169922 55.376099 4451.870117 57.917469 129186.023438 59.491322 4214.560059 60.28371 4352.870117 67.054649 24496.720703 67.372124 4336.379883 68.050163 6372.049805 70.065498 12329.379883 79.054916 113237.726562 79.469437 4832.580078 80.049828 15357.360352 81.070549 180010.796875 81.075241 8192.830078 82.06572 28212.380859 91.054863 25702.119141 91.357811 5271.779785 92.549103 9342.169922 92.554367 5005.390137 93.070137 18755.939453 94.065247 21453.820312 94.112663 5215.709961 95.0495 10045.099609 95.073174 22151.759766 95.085648 8605.959961 96.081192 37038.859375 105.070267 28988.660156 106.064987 16267.860352 107.085518 25147.849609 108.0812 53191.730469 109.100563 4906.819824 110.096733 61835.089844 115.054268 8719.099609 117.069733 11751.269531 119.072952 6042.549805 120.080589 14477.150391 122.096359 40686.328125 130.055801 10308.040039 130.065125 161315.1875 132.080719 27731.550781 134.096436 148109.578125 135.103943 32600.980469 136.111786 39215.109375 142.065125 128738.757812 143.062393 7146.490234 143.072906 100784.710938 144.080841 127256.976562 148.112228 5166.080078 152.106506 7027.799805 154.065063 184893.125 154.07663 3871.699951 155.07283 43144.019531 156.08075 244995.296875 159.068237 12570.849609 166.065323 44493.558594 166.122589 17708.769531 167.072647 84007.65625 168.080719 340200.9375 169.075745 61217.691406 169.088409 12107.030273 170.096191 27633.929688 172.075455 6359.399902 177.069016 9126.370117 178.077576 81620.203125 179.085419 183406.15625 180.064987 7338.25 180.080643 122995.351562 181.075516 20761.710938 181.088684 17451.410156 182.083542 9733.950195 182.096481 42031.621094 183.060349 37610.878906 183.092209 40513.089844 184.0681 71044.960938 185.107254 8704.080078 192.080856 31004.769531 193.08934 27045.869141 194.096771 60269.578125 195.09166 16589.220703 196.11203 79000.570312 197.075882 23758.279297 197.107498 50954.449219 199.091705 452869.46875 204.080811 33618.089844 205.088425 22255.570312 206.096786 55047.191406 207.105331 11311.879883 208.111786 40312.480469 209.106522 32447.539062 217.088654 14918.049805 218.0961 44374.441406 219.105499 34861.089844 220.112183 49823.011719 221.106796 38035.25 222.127258 25533.740234 223.122665 87574.75 230.09671 12198.900391 231.10376 11248.269531 232.111694 39315.710938 233.121017 12286.089844 234.127533 203605.5 235.12233 97119.796875 235.158569 5893.810059 236.128662 14618.5 236.143036 24860.869141 244.114227 5482.790039 246.126907 43531.941406 248.143494 73074.453125 249.13829 20497.009766 250.160278 5692.459961 260.14325 14333.30957 267.185852 10122.679688 275.153015 13325.429688 277.169739 1757201.125 295.179962 120859.09375 308.370209 5907.180176 382.4664 6147.330078 475.37558 5881.100098 515.099731 6176.129883 521.25946 2249348.25 END IONS BEGIN IONS TITLE=CCMSLIB00016289348 PEPMASS=317.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2-butanediol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(O)COC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FO3/c1-3-16(21)12-23-19(22)13(2)15-9-10-17(18(20)11-15)14-7-5-4-6-8-14/h4-11,13,16,21H,3,12H2,1-2H3 INCHIAUX=OATZNXCBSVLZLR-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289348 SCANS=9124 52.17104 1235.839966 55.054932 1524.569946 73.065262 6104.990234 89.374237 1260.839966 92.5476 1520.900024 92.552544 2408.100098 107.085136 1330.150024 118.98571 1444.76001 136.739349 1505.719971 152.665939 1567.75 177.068558 2342.830078 178.078018 10325.629883 179.085464 28336.679688 180.087601 1414.910034 182.816437 1541.880005 183.060181 4426.279785 184.067886 10903.549805 197.076172 4226.529785 199.091736 143180.375 199.106171 1477.890015 200.094971 2265.27002 211.090118 2116.25 272.141968 1707.030029 286.31308 1519.319946 308.880066 1374.22998 317.168732 1766.680054 332.377625 1485.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016289350 PEPMASS=361.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-12-6-5-9-18(24)14-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=IDDOQRJGLBROGC-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289350 SCANS=9125 55.054951 1797.26001 60.855721 1348.5 63.61739 1185.27002 73.477654 1434.599976 79.054878 7475.450195 81.070572 59949.769531 92.547867 9020.480469 92.554558 5768.180176 96.407539 1427.790039 99.080963 32287.400391 117.091393 10829.320312 130.920975 1741.099976 155.633606 1875.77002 177.069748 2394.97998 178.077789 20609.460938 179.085648 42731.878906 183.060425 5036.620117 184.068314 16865.429688 197.077225 8819.360352 199.091782 242651.359375 293.220825 2068.77002 374.888092 1788.959961 377.936615 1775.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016289352 PEPMASS=378.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-12-6-5-9-18(24)14-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=IDDOQRJGLBROGC-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289352 SCANS=9126 53.039421 4639.490234 55.055119 29016.589844 57.03437 26615.230469 57.905769 1960.040039 60.05653 2210.909912 69.070717 7652.660156 71.049767 7097.120117 71.086243 6096.47998 79.054893 100142.507812 81.070541 1212511.25 81.080276 8544.549805 91.829407 2093.27002 92.518929 2172.909912 92.549896 4197.810059 95.049896 2889.159912 99.063622 3001.669922 99.08091 834662.3125 107.394798 2321.959961 117.091263 1086307.5 117.108253 8348.099609 121.044701 3321.5 140.108215 2661.080078 149.394272 2713.530029 149.635391 2298.620117 159.976074 2489.01001 169.86998 2214.26001 177.069916 5587.830078 178.07724 29591.919922 179.085403 85051.648438 181.282806 2364.570068 183.060196 15017.049805 184.068146 38823.941406 197.076187 19397.429688 197.09317 3856.459961 199.091736 342171.15625 200.095261 11840.620117 213.107574 5489.620117 271.113312 3747.360107 272.116821 13960.259766 297.16217 4152.339844 363.91507 2567.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016289354 PEPMASS=361.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-14-18(24)9-5-6-12-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=JGCUIQYGJXEBJS-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289354 SCANS=9127 55.054951 1797.26001 60.855721 1348.5 63.61739 1185.27002 73.477654 1434.599976 79.054878 7475.450195 81.070572 59949.769531 92.547867 9020.480469 92.554558 5768.180176 96.407539 1427.790039 99.080963 32287.400391 117.091393 10829.320312 130.920975 1741.099976 155.633606 1875.77002 177.069748 2394.97998 178.077789 20609.460938 179.085648 42731.878906 183.060425 5036.620117 184.068314 16865.429688 197.077225 8819.360352 199.091782 242651.359375 293.220825 2068.77002 374.888092 1788.959961 377.936615 1775.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016289356 PEPMASS=378.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-14-18(24)9-5-6-12-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=JGCUIQYGJXEBJS-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289356 SCANS=9128 53.039421 4639.490234 55.055119 29016.589844 57.03437 26615.230469 57.905769 1960.040039 60.05653 2210.909912 69.070717 7652.660156 71.049767 7097.120117 71.086243 6096.47998 79.054893 100142.507812 81.070541 1212511.25 81.080276 8544.549805 91.829407 2093.27002 92.518929 2172.909912 92.549896 4197.810059 95.049896 2889.159912 99.063622 3001.669922 99.08091 834662.3125 107.394798 2321.959961 117.091263 1086307.5 117.108253 8348.099609 121.044701 3321.5 140.108215 2661.080078 149.394272 2713.530029 149.635391 2298.620117 159.976074 2489.01001 169.86998 2214.26001 177.069916 5587.830078 178.07724 29591.919922 179.085403 85051.648438 181.282806 2364.570068 183.060196 15017.049805 184.068146 38823.941406 197.076187 19397.429688 197.09317 3856.459961 199.091736 342171.15625 200.095261 11840.620117 213.107574 5489.620117 271.113312 3747.360107 272.116821 13960.259766 297.16217 4152.339844 363.91507 2567.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016289358 PEPMASS=409.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-20(18(26)11-24)19(27)17(25)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=WPOFRJFSPPWLGP-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289358 SCANS=9129 50.1688 1250.689941 52.720089 1500.569946 57.034229 1655.25 58.650459 1304.22998 61.02903 2324.439941 69.034233 22189.140625 76.057442 1479.5 83.049896 10528.530273 85.028687 5780.859863 87.044518 2708.540039 90.977043 2795.409912 92.548859 2596.379883 99.044273 6303.899902 103.039108 2324.070068 111.044159 10015.929688 129.054596 32650.679688 147.065125 13674.799805 158.761032 1527.780029 165.075729 6097.439941 178.07782 14543.709961 179.085358 28485.060547 183.060379 5143.419922 184.068085 10433.889648 197.075806 6231.609863 199.091644 139549.375 199.106216 1554.170044 286.751923 1942.609985 373.143463 7413.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016289360 PEPMASS=426.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-20(18(26)11-24)19(27)17(25)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=WPOFRJFSPPWLGP-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289360 SCANS=9130 55.018631 2913.649902 55.055061 4222.589844 57.03418 6577.279785 61.029121 6939.160156 69.034286 110967.171875 69.03788 3242.830078 71.04969 6636.47998 72.330673 1707.119995 81.034058 11674.830078 83.049767 47266.550781 85.024399 2171.820068 85.029053 32712.990234 87.044518 13107.830078 87.309433 1889.699951 91.03949 3941.149902 92.547668 4134.129883 92.554062 5269.540039 96.000214 1714.900024 99.044479 42123.171875 103.039177 11807.459961 103.054764 2651.120117 111.037071 3723.360107 111.044411 55988.328125 111.288727 1770.339966 117.054657 4415.5 121.04467 2999.76001 124.749123 1819.579956 129.054703 204574.765625 129.062149 3404.560059 129.064758 3596.600098 138.120621 1774.810059 147.065155 109297.28125 165.061829 2046.73999 165.075684 51664.179688 171.060867 2850.850098 171.901123 1708.949951 177.069366 2712.300049 178.077591 46316.089844 179.085464 124049.09375 183.06041 18963.789062 184.068222 47156.710938 197.076385 23673.919922 197.09491 3691.72998 199.091721 710698.8125 200.0952 5811.350098 201.097931 4820.279785 295.479034 2205.75 355.133453 3356.899902 364.167511 2287.449951 373.144165 152578.96875 373.1922 3545.449951 391.154022 4436.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016289362 PEPMASS=361.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-18(14-24)9-5-6-12-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=JIDYFTYOUWENHA-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289362 SCANS=9131 55.054951 1797.26001 60.855721 1348.5 63.61739 1185.27002 73.477654 1434.599976 79.054878 7475.450195 81.070572 59949.769531 92.547867 9020.480469 92.554558 5768.180176 96.407539 1427.790039 99.080963 32287.400391 117.091393 10829.320312 130.920975 1741.099976 155.633606 1875.77002 177.069748 2394.97998 178.077789 20609.460938 179.085648 42731.878906 183.060425 5036.620117 184.068314 16865.429688 197.077225 8819.360352 199.091782 242651.359375 293.220825 2068.77002 374.888092 1788.959961 377.936615 1775.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016289364 PEPMASS=378.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO4/c1-15(21(25)26-18(14-24)9-5-6-12-23)17-10-11-19(20(22)13-17)16-7-3-2-4-8-16/h2-4,7-8,10-11,13,15,18,23-24H,5-6,9,12,14H2,1H3 INCHIAUX=JIDYFTYOUWENHA-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289364 SCANS=9132 53.039421 4639.490234 55.055119 29016.589844 57.03437 26615.230469 57.905769 1960.040039 60.05653 2210.909912 69.070717 7652.660156 71.049767 7097.120117 71.086243 6096.47998 79.054893 100142.507812 81.070541 1212511.25 81.080276 8544.549805 91.829407 2093.27002 92.518929 2172.909912 92.549896 4197.810059 95.049896 2889.159912 99.063622 3001.669922 99.08091 834662.3125 107.394798 2321.959961 117.091263 1086307.5 117.108253 8348.099609 121.044701 3321.5 140.108215 2661.080078 149.394272 2713.530029 149.635391 2298.620117 159.976074 2489.01001 169.86998 2214.26001 177.069916 5587.830078 178.07724 29591.919922 179.085403 85051.648438 181.282806 2364.570068 183.060196 15017.049805 184.068146 38823.941406 197.076187 19397.429688 197.09317 3856.459961 199.091736 342171.15625 200.095261 11840.620117 213.107574 5489.620117 271.113312 3747.360107 272.116821 13960.259766 297.16217 4152.339844 363.91507 2567.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016289366 PEPMASS=316.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-amino-2-methyl-1-propanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)N)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H22FNO2/c1-13(18(22)23-12-19(2,3)21)15-9-10-16(17(20)11-15)14-7-5-4-6-8-14/h4-11,13H,12,21H2,1-3H3 INCHIAUX=NTXUUCJJZGLCAT-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289366 SCANS=9133 53.8395 1389.800049 55.055111 18592.679688 55.650719 1207.699951 72.081512 118931.71875 72.085258 2201.219971 88.16436 1510.51001 90.091583 4891.509766 92.550529 3304.290039 95.974487 1438.109985 98.049843 1543.170044 103.054443 1787.119995 128.246429 1448.569946 135.620483 1585.02002 166.077805 1986.47998 171.059692 2458.610107 177.069901 5790.430176 178.062592 3210.800049 178.077454 41893.769531 179.085342 97611.4375 183.060532 21099.130859 184.068222 44012.058594 184.084839 1576.890015 196.068604 6227.640137 197.07663 22348.240234 197.094742 3289.100098 198.085175 1790.0 199.091675 548066.125 211.092148 13844.469727 212.099762 1723.920044 223.091904 2842.610107 234.421387 1406.23999 241.102203 7097.25 244.11235 7883.649902 253.13826 49711.519531 257.096649 16930.980469 279.418427 1663.76001 299.143768 23381.390625 310.721466 1665.790039 316.168121 6805.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016289368 PEPMASS=316.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-amino-2-methyl-1-propanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)N)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H22FNO2/c1-13(18(22)23-12-19(2,3)21)15-9-10-16(17(20)11-15)14-7-5-4-6-8-14/h4-11,13H,12,21H2,1-3H3 INCHIAUX=NTXUUCJJZGLCAT-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289368 SCANS=9134 55.054951 1602.640015 70.616493 1453.170044 72.081291 5233.350098 90.09185 8246.419922 92.552277 2589.5 95.013542 1241.719971 95.085732 1414.25 154.18338 1493.22998 157.631271 1552.52002 178.077179 7343.490234 179.085388 19620.890625 182.062531 1516.25 183.05983 3437.52002 184.06868 7242.680176 197.0755 3913.48999 199.09169 114738.140625 199.106918 1202.569946 238.433441 1517.540039 241.388077 1441.069946 244.113129 30042.679688 253.137024 1959.890015 298.158295 2162.629883 299.142761 2397.949951 316.174011 6988.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016289370 PEPMASS=369.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_kojic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1coc(CO)cc1=O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H17FO5/c1-13(21(25)27-20-12-26-16(11-23)10-19(20)24)15-7-8-17(18(22)9-15)14-5-3-2-4-6-14/h2-10,12-13,23H,11H2,1H3 INCHIAUX=WZPDIZSGXJAPLH-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289370 SCANS=9135 51.769562 2853.780029 67.018639 34187.300781 69.034286 28916.539062 77.706863 3416.429932 87.008087 16072.669922 92.553413 10275.849609 97.028862 423976.5625 100.637383 3117.570068 103.054604 5958.450195 121.04528 9903.830078 124.780411 4013.199951 125.004539 8977.25 125.023453 1335692.625 125.042633 11059.900391 126.031197 72923.21875 127.039413 3896.959961 131.080139 3165.100098 142.397583 3573.820068 143.03389 133699.0625 159.060455 7483.72998 171.060135 7130.160156 177.069778 33218.808594 178.077545 255381.421875 179.085358 384526.15625 183.060364 80067.648438 184.068115 163653.296875 185.075409 4657.410156 196.068741 10281.299805 196.704803 3806.649902 197.058502 8153.870117 197.076233 82309.289062 197.094376 7209.569824 197.766647 4242.859863 198.083817 8572.549805 198.83255 3789.570068 199.091675 728842.0625 200.096176 5434.350098 203.085907 7496.689941 209.076309 7884.529785 211.091675 5572.569824 217.100143 6015.419922 218.987839 4002.469971 221.076492 4123.52002 222.083206 3931.649902 223.091324 13309.639648 225.106339 5270.859863 229.099655 9385.599609 234.08403 6288.5 235.09137 10084.610352 237.107376 16756.380859 239.085785 12413.509766 244.088791 23169.390625 249.107483 14204.589844 251.085236 6288.919922 253.102829 6201.640137 257.097168 5789.529785 259.091797 9854.490234 262.076874 4575.790039 271.076874 21170.039062 277.102173 29695.390625 281.095795 9528.040039 295.112152 15961.389648 305.09729 13658.889648 309.089447 4827.720215 323.107361 187378.625 325.120453 5282.930176 369.112854 939117.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289373 PEPMASS=409.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-18(11-24)20(27)19(26)17(25)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=RDSNNFHMKUYNBZ-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289373 SCANS=9136 50.1688 1250.689941 52.720089 1500.569946 57.034229 1655.25 58.650459 1304.22998 61.02903 2324.439941 69.034233 22189.140625 76.057442 1479.5 83.049896 10528.530273 85.028687 5780.859863 87.044518 2708.540039 90.977043 2795.409912 92.548859 2596.379883 99.044273 6303.899902 103.039108 2324.070068 111.044159 10015.929688 129.054596 32650.679688 147.065125 13674.799805 158.761032 1527.780029 165.075729 6097.439941 178.07782 14543.709961 179.085358 28485.060547 183.060379 5143.419922 184.068085 10433.889648 197.075806 6231.609863 199.091644 139549.375 199.106216 1554.170044 286.751923 1942.609985 373.143463 7413.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016289375 PEPMASS=426.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-18(11-24)20(27)19(26)17(25)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=RDSNNFHMKUYNBZ-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289375 SCANS=9137 55.018631 2913.649902 55.055061 4222.589844 57.03418 6577.279785 61.029121 6939.160156 69.034286 110967.171875 69.03788 3242.830078 71.04969 6636.47998 72.330673 1707.119995 81.034058 11674.830078 83.049767 47266.550781 85.024399 2171.820068 85.029053 32712.990234 87.044518 13107.830078 87.309433 1889.699951 91.03949 3941.149902 92.547668 4134.129883 92.554062 5269.540039 96.000214 1714.900024 99.044479 42123.171875 103.039177 11807.459961 103.054764 2651.120117 111.037071 3723.360107 111.044411 55988.328125 111.288727 1770.339966 117.054657 4415.5 121.04467 2999.76001 124.749123 1819.579956 129.054703 204574.765625 129.062149 3404.560059 129.064758 3596.600098 138.120621 1774.810059 147.065155 109297.28125 165.061829 2046.73999 165.075684 51664.179688 171.060867 2850.850098 171.901123 1708.949951 177.069366 2712.300049 178.077591 46316.089844 179.085464 124049.09375 183.06041 18963.789062 184.068222 47156.710938 197.076385 23673.919922 197.09491 3691.72998 199.091721 710698.8125 200.0952 5811.350098 201.097931 4820.279785 295.479034 2205.75 355.133453 3356.899902 364.167511 2287.449951 373.144165 152578.96875 373.1922 3545.449951 391.154022 4436.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016289377 PEPMASS=317.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2,3-butanediol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C)C(C)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FO3/c1-12(19(22)23-14(3)13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-14,21H,1-3H3 INCHIAUX=BPDJFFDIISGZOK-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289377 SCANS=9138 52.17104 1235.839966 55.054932 1524.569946 73.065262 6104.990234 89.374237 1260.839966 92.5476 1520.900024 92.552544 2408.100098 107.085136 1330.150024 118.98571 1444.76001 136.739349 1505.719971 152.665939 1567.75 177.068558 2342.830078 178.078018 10325.629883 179.085464 28336.679688 180.087601 1414.910034 182.816437 1541.880005 183.060181 4426.279785 184.067886 10903.549805 197.076172 4226.529785 199.091736 143180.375 199.106171 1477.890015 200.094971 2265.27002 211.090118 2116.25 272.141968 1707.030029 286.31308 1519.319946 308.880066 1374.22998 317.168732 1766.680054 332.377625 1485.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016289379 PEPMASS=409.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-11-18(25)20(27)19(26)17(24)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=VLNPBOMSBACXPR-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289379 SCANS=9139 50.1688 1250.689941 52.720089 1500.569946 57.034229 1655.25 58.650459 1304.22998 61.02903 2324.439941 69.034233 22189.140625 76.057442 1479.5 83.049896 10528.530273 85.028687 5780.859863 87.044518 2708.540039 90.977043 2795.409912 92.548859 2596.379883 99.044273 6303.899902 103.039108 2324.070068 111.044159 10015.929688 129.054596 32650.679688 147.065125 13674.799805 158.761032 1527.780029 165.075729 6097.439941 178.07782 14543.709961 179.085358 28485.060547 183.060379 5143.419922 184.068085 10433.889648 197.075806 6231.609863 199.091644 139549.375 199.106216 1554.170044 286.751923 1942.609985 373.143463 7413.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016289381 PEPMASS=426.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FO7/c1-12(21(28)29-11-18(25)20(27)19(26)17(24)10-23)14-7-8-15(16(22)9-14)13-5-3-2-4-6-13/h2-9,12,17-20,23-27H,10-11H2,1H3/t12?,17-,18-,19-,20-/m1/s1 INCHIAUX=VLNPBOMSBACXPR-VMGZFNEASA-N PUBMED=AP_1052.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289381 SCANS=9140 55.018631 2913.649902 55.055061 4222.589844 57.03418 6577.279785 61.029121 6939.160156 69.034286 110967.171875 69.03788 3242.830078 71.04969 6636.47998 72.330673 1707.119995 81.034058 11674.830078 83.049767 47266.550781 85.024399 2171.820068 85.029053 32712.990234 87.044518 13107.830078 87.309433 1889.699951 91.03949 3941.149902 92.547668 4134.129883 92.554062 5269.540039 96.000214 1714.900024 99.044479 42123.171875 103.039177 11807.459961 103.054764 2651.120117 111.037071 3723.360107 111.044411 55988.328125 111.288727 1770.339966 117.054657 4415.5 121.04467 2999.76001 124.749123 1819.579956 129.054703 204574.765625 129.062149 3404.560059 129.064758 3596.600098 138.120621 1774.810059 147.065155 109297.28125 165.061829 2046.73999 165.075684 51664.179688 171.060867 2850.850098 171.901123 1708.949951 177.069366 2712.300049 178.077591 46316.089844 179.085464 124049.09375 183.06041 18963.789062 184.068222 47156.710938 197.076385 23673.919922 197.09491 3691.72998 199.091721 710698.8125 200.0952 5811.350098 201.097931 4820.279785 295.479034 2205.75 355.133453 3356.899902 364.167511 2287.449951 373.144165 152578.96875 373.1922 3545.449951 391.154022 4436.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016289383 PEPMASS=369.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_kojic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCc1cc(=O)c(O)co1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H17FO5/c1-13(21(25)27-11-16-10-19(23)20(24)12-26-16)15-7-8-17(18(22)9-15)14-5-3-2-4-6-14/h2-10,12-13,24H,11H2,1H3 INCHIAUX=DWVVDAZSPHZJRO-UHFFFAOYSA-N PUBMED=AP_1052.mzML:scan:3116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289383 SCANS=9141 51.769562 2853.780029 67.018639 34187.300781 69.034286 28916.539062 77.706863 3416.429932 87.008087 16072.669922 92.553413 10275.849609 97.028862 423976.5625 100.637383 3117.570068 103.054604 5958.450195 121.04528 9903.830078 124.780411 4013.199951 125.004539 8977.25 125.023453 1335692.625 125.042633 11059.900391 126.031197 72923.21875 127.039413 3896.959961 131.080139 3165.100098 142.397583 3573.820068 143.03389 133699.0625 159.060455 7483.72998 171.060135 7130.160156 177.069778 33218.808594 178.077545 255381.421875 179.085358 384526.15625 183.060364 80067.648438 184.068115 163653.296875 185.075409 4657.410156 196.068741 10281.299805 196.704803 3806.649902 197.058502 8153.870117 197.076233 82309.289062 197.094376 7209.569824 197.766647 4242.859863 198.083817 8572.549805 198.83255 3789.570068 199.091675 728842.0625 200.096176 5434.350098 203.085907 7496.689941 209.076309 7884.529785 211.091675 5572.569824 217.100143 6015.419922 218.987839 4002.469971 221.076492 4123.52002 222.083206 3931.649902 223.091324 13309.639648 225.106339 5270.859863 229.099655 9385.599609 234.08403 6288.5 235.09137 10084.610352 237.107376 16756.380859 239.085785 12413.509766 244.088791 23169.390625 249.107483 14204.589844 251.085236 6288.919922 253.102829 6201.640137 257.097168 5789.529785 259.091797 9854.490234 262.076874 4575.790039 271.076874 21170.039062 277.102173 29695.390625 281.095795 9528.040039 295.112152 15961.389648 305.09729 13658.889648 309.089447 4827.720215 323.107361 187378.625 325.120453 5282.930176 369.112854 939117.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289385 PEPMASS=168.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-(4-chlorophenyl)cyclopropanamine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1(CC1)c2ccc(Cl)cc2 INCHI=InChI=1S/C9H10ClN/c10-8-3-1-7(2-4-8)9(11)5-6-9/h1-4H,5-6,11H2 INCHIAUX=MUJWLBCYTZYEQA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289385 SCANS=9142 50.39431 29600.470703 51.024158 74705.953125 51.627819 31005.669922 52.116402 29627.419922 53.233971 32364.560547 56.05043 208621.34375 58.801868 32375.720703 60.542149 34516.011719 63.02383 77482.703125 65.039551 61290.160156 70.065819 40228.058594 70.916283 36637.5 89.039413 111456.03125 91.054909 471257.0 92.551331 87541.21875 115.022903 53898.140625 115.037933 157522.953125 115.054611 26153478.0 115.06752 112182.953125 115.071602 211510.5625 116.045258 318473.40625 116.048782 217555.015625 116.062393 43580792.0 116.075974 270783.09375 116.079483 307317.375 116.084106 123745.570312 117.057167 253427.109375 118.066032 69301.773438 122.850166 48205.210938 125.015823 248873.125 132.080872 851863.9375 133.064911 3987877.5 133.088608 1989622.875 143.060471 3087281.25 143.069519 39956.300781 149.015549 781304.25 150.984024 65101.339844 151.00563 485461.875 151.010666 378323.0625 151.030975 69302368.0 151.050995 391489.875 151.056305 510636.28125 151.06366 222050.21875 151.070755 80792.351562 153.034302 545290.0 168.057465 13273397.0 168.086624 86839.40625 168.157745 604662.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016289387 PEPMASS=228.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-bromo-4-aminothieno[3,2-C]pyridine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1nccc2scc(Br)c12 INCHI=InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) INCHIAUX=NRVPVUKWJYSNTO-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289387 SCANS=9143 51.29052 172694.46875 57.234749 1273339.5 57.481079 197199.203125 58.12949 234497.21875 74.925041 206619.359375 92.548912 454572.34375 92.554321 472790.1875 105.045059 222714.125 105.987633 237402.78125 122.006233 451231.96875 123.013893 3727221.5 126.024712 1443696.0 132.998093 3436064.5 150.024689 46461488.0 165.01152 653255.9375 193.159775 286819.90625 211.916382 15510092.0 211.93222 398025.4375 228.895706 3442313.0 228.90564 2670811.5 228.943008 532223104.0 228.97995 2823241.5 228.990906 3279427.75 229.031754 369748.40625 229.042801 381015.75 229.926956 39500512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289389 PEPMASS=262.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,4,6-tri-tert-butylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 INCHIAUX=REJGDSCBQPJPQT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289389 SCANS=9144 52.11916 68903.84375 57.070839 3642076.75 57.073711 163031.515625 61.980621 74352.0625 65.561768 364390.75 67.364464 65778.5625 70.776009 79429.476562 92.549393 286112.625 92.555809 122787.859375 105.069962 115717.59375 119.08548 114497.859375 133.100662 200619.546875 134.096268 360276.375 143.636246 86311.59375 147.11702 623881.625 150.12677 108238.578125 161.132324 160322.25 173.132141 178019.4375 174.127777 140174.9375 187.147751 200124.4375 189.164368 144325.875 190.158997 1111426.875 203.179504 6942723.0 203.194107 152114.75 205.182663 142221.5 206.190323 352726.3125 216.174667 333782.1875 217.195114 560770.375 228.886612 91280.640625 230.190109 853594.25 231.200394 134669.375 232.205414 338275.34375 246.221588 15215772.0 247.224609 1088864.75 261.847382 85341.429688 262.161316 162515.25 262.194489 1084663.875 262.206726 760871.625 262.252869 160198736.0 262.299072 1049813.875 262.310516 1220590.375 262.327606 387090.5 262.34317 185257.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016289391 PEPMASS=163.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-amino-2-(trifluoromethyl)pyridine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(nc1)C(F)(F)F INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2 INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289391 SCANS=9145 50.85923 9456.849609 51.883789 9523.540039 52.329609 9695.490234 58.093231 9363.580078 64.089813 11351.910156 66.034897 23379.880859 68.996384 10348.019531 70.762451 11244.620117 74.03907 10602.530273 77.647499 11492.05957 83.697502 10648.450195 83.947762 12299.370117 86.919571 12099.209961 92.553772 61094.480469 93.045036 61196.789062 93.156143 11458.780273 94.053864 13352.860352 104.661041 11480.169922 111.055641 318652.5625 116.030777 71708.453125 120.661118 10888.150391 123.03566 130539.523438 123.939423 12828.669922 129.043121 11491.44043 130.56485 10756.040039 142.992859 22035.990234 142.997467 22236.330078 143.011429 55046.351562 143.018326 197039.671875 143.022919 144612.265625 143.041611 24779460.0 143.060181 143680.953125 143.065018 180203.859375 143.071548 55635.261719 143.078583 46563.820312 162.987549 21879.380859 163.019165 146669.65625 163.025726 100374.84375 163.047714 21436936.0 163.070206 127406.632812 163.076096 136028.25 163.084412 52756.441406 163.092789 33378.378906 167.779495 13298.709961 184.068176 14800.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016289393 PEPMASS=190.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CNCc1ccc(cc1)C(F)(F)F INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3 INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289393 SCANS=9146 50.016201 49767.398438 51.023979 51069.789062 57.010941 41283.378906 57.014519 47611.328125 62.461391 41502.269531 63.023998 131252.390625 68.793121 60067.058594 68.995529 57761.769531 74.700859 52466.070312 83.030128 157507.78125 89.039497 139920.125 90.047623 214282.421875 92.551804 109562.039062 109.045197 9069207.0 112.581879 56322.789062 119.028618 75292.203125 139.035568 1223264.0 147.036224 301635.53125 158.072403 94268.109375 158.97551 84160.242188 158.983414 230641.9375 158.990738 112624.117188 158.998627 330561.40625 159.006378 750551.0625 159.013916 1870754.375 159.020447 1201922.625 159.041656 275274400.0 159.063278 1784359.75 159.068832 1889472.375 159.077316 591128.5 159.084747 323696.4375 159.092697 262413.375 160.02037 82907.726562 190.047943 349428.625 190.083832 58935200.0 190.111664 321317.09375 190.119492 346992.40625 200.0681 1292649.5 200.849609 77202.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016289395 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289395 SCANS=9147 52.51746 1854.839966 53.003101 2006.469971 56.455742 1498.180054 57.068211 3218.419922 57.07082 44355.160156 65.039612 4007.280029 65.827118 1657.560059 67.560097 1705.449951 89.03978 2571.459961 90.047081 5045.069824 91.050041 2439.02002 91.054863 147510.828125 91.063347 3048.810059 92.554512 5936.359863 93.057823 22917.470703 94.065742 589966.4375 94.078247 3175.709961 95.050011 12966.259766 105.045486 3599.050049 105.070427 25796.519531 106.065651 23806.740234 107.073372 65406.300781 108.081383 2768.26001 115.05513 2245.129883 133.065048 25179.660156 135.104568 10467.459961 149.12085 4345.5 150.045685 2495.5 150.055984 3979.0 150.067139 7894.459961 150.08049 3080.669922 150.089172 5406.189941 150.095276 13087.599609 150.102905 33818.949219 150.10817 29018.269531 150.127869 4826043.5 150.160553 10315.719727 151.112106 9536.269531 161.107254 14751.980469 168.138962 2563.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016289397 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289397 SCANS=9148 51.00478 2063.790039 51.023899 3565.070068 53.039768 2822.820068 55.055092 15551.900391 55.659672 2179.209961 57.0709 12517.759766 65.039673 6067.350098 74.097092 3232.47998 74.249268 2914.459961 77.039719 8495.120117 79.055054 4922.459961 91.05484 540631.0 92.549843 16547.119141 93.057854 63044.898438 94.065742 55150.308594 95.049744 2969.550049 103.054832 3816.889893 105.070351 83521.070312 106.065567 731169.0 115.054832 12836.370117 117.070297 37158.839844 118.065918 4156.319824 119.07309 42235.648438 120.081047 23533.769531 132.081238 15661.099609 133.065079 55024.238281 134.06926 8621.320312 134.07547 27488.820312 134.079697 25098.160156 134.096558 3725552.5 134.113602 16053.94043 134.117905 25282.300781 134.123657 8566.009766 135.09877 16166.769531 149.120651 4542.370117 150.055267 3963.050049 150.067734 5969.430176 150.073456 4357.330078 150.088531 12994.360352 150.095108 25819.960938 150.102936 68125.601562 150.127823 10564819.0 150.153412 67907.351562 150.160278 26414.720703 150.17453 6931.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016289399 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289399 SCANS=9149 51.023861 19515.699219 53.039509 24097.539062 54.33271 18685.660156 57.067841 26158.679688 57.07077 875980.625 57.073231 14789.05957 66.000572 18690.519531 66.713707 20866.779297 72.045067 56860.589844 78.251823 23650.279297 79.05484 24262.650391 91.054779 404080.4375 92.550568 72828.40625 93.057678 41091.488281 93.070442 63585.121094 94.065697 2822391.0 94.07 47243.828125 95.049698 71935.5625 103.054489 31881.419922 105.03392 450868.71875 105.044853 35619.328125 105.070267 615180.0 105.587852 24316.279297 115.054604 75163.3125 117.070152 91267.828125 118.07798 499152.84375 131.085495 84293.648438 133.065109 247577.375 133.101059 44710.929688 134.096573 254014.78125 135.104462 1883231.125 144.16185 24863.009766 150.054855 47945.378906 150.067459 589377.25 150.092682 311766.0625 150.102783 275489.71875 150.127777 55458472.0 150.153214 353591.8125 150.174637 56949.640625 151.111496 86604.367188 161.107681 147454.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016289401 PEPMASS=150.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@H]1[C@@H](O)Cc2ccccc12 INCHI=InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1 INCHIAUX=LOPKSXMQWBYUOI-DTWKUNHWSA-N PUBMED=OH_IBU_new_amine.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289401 SCANS=9150 51.0238 1300.02002 51.89616 1201.640015 57.070801 7966.859863 59.076012 1495.030029 63.728119 1356.579956 77.039253 3765.110107 79.054893 9512.860352 91.054993 17943.910156 92.554092 4883.509766 93.057487 8369.839844 94.065689 61802.378906 95.049637 3500.659912 103.054642 8872.419922 105.03437 1836.280029 105.070312 1032116.1875 105.085083 6764.379883 107.073227 5775.310059 108.074081 2950.659912 108.081108 48542.089844 115.054199 2265.610107 117.057297 10563.790039 120.044662 77191.078125 120.053398 3011.5 121.839996 1530.959961 132.080887 21226.550781 133.064865 42223.71875 135.067963 59213.171875 135.104187 7503.22998 145.744614 1639.829956 150.056244 2364.899902 150.066406 7133.939941 150.091431 466227.0 150.101089 9616.709961 150.127716 702448.3125 150.152451 4503.680176 161.107132 2709.889893 168.890579 1952.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016289403 PEPMASS=150.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@H]1[C@@H](O)Cc2ccccc12 INCHI=InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1 INCHIAUX=LOPKSXMQWBYUOI-DTWKUNHWSA-N PUBMED=OH_IBU_new_amine.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289403 SCANS=9151 50.016151 2130.209961 51.021801 1286.660034 51.023891 3938.610107 51.480228 1382.22998 53.039501 3791.810059 55.016319 3336.300049 55.018768 47962.859375 63.024101 1815.719971 65.039436 3858.97998 70.344337 1470.609985 74.097076 2630.790039 77.038872 10516.959961 79.050293 3083.27002 79.054947 82001.890625 86.096703 3015.879883 90.046272 2311.939941 91.054863 202659.34375 91.063019 2722.77002 92.551628 3480.300049 95.049606 27710.699219 103.054703 87569.96875 103.061531 4187.02002 105.03389 4163.810059 105.045273 7556.75 105.070328 1024965.125 105.085167 7765.580078 115.054543 294439.03125 132.057388 4342.810059 133.014664 4388.370117 133.026093 8286.339844 133.031799 9258.290039 133.043762 51624.761719 133.048523 38301.710938 133.064896 8455900.0 133.08136 49997.578125 133.085846 54311.980469 133.092056 21477.890625 133.097839 11250.790039 133.10466 4992.149902 133.109375 7795.77002 144.021591 3080.73999 150.055145 7058.029785 150.091431 65346.738281 150.10231 2217.169922 150.126602 3962.340088 151.075348 187864.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016289405 PEPMASS=260.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=primaquine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:812 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289405 SCANS=9152 52.17971 7833.549805 58.066231 8175.430176 67.055153 7351.259766 69.070709 548238.9375 72.081718 9944.580078 74.944252 7292.299805 84.081673 8278.410156 86.086258 31291.880859 86.097099 4661012.5 92.553787 19490.210938 104.519829 7418.290039 105.070129 9017.69043 107.04995 7149.330078 108.052658 8858.120117 115.086853 11772.469727 123.09201 11012.990234 123.23455 7201.549805 129.102386 59903.269531 130.106003 21224.679688 131.085617 38537.589844 132.068207 73710.851562 132.089096 55685.820312 144.067932 40075.320312 145.065811 8512.099609 145.075516 35452.089844 147.066299 8191.669922 156.149567 11657.30957 159.067429 12124.910156 159.116974 20270.660156 160.063293 96514.0 160.076004 13923.599609 172.062943 23147.970703 173.071625 14028.839844 174.054993 16656.789062 174.078827 187694.875 175.086609 3120662.0 175.11795 19241.380859 186.079071 30166.689453 187.06929 11718.799805 187.086533 444606.6875 187.105255 11153.610352 187.111755 18056.980469 199.086533 12379.320312 201.101929 14409.339844 213.931747 8618.219727 226.107727 10081.099609 233.129272 8064.140137 241.133377 437398.875 243.149139 1737668.625 260.055817 8961.620117 260.121735 25191.849609 260.175964 381773.0 260.257355 77194.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016289407 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methoxy-4-nitroaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(ccc1N)[N+]([O-])=O INCHI=InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3 INCHIAUX=GVBHRNIWBGTNQA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289407 SCANS=9153 53.03936 1176.569946 60.51503 1048.859985 67.054863 3459.439941 68.050262 1462.810059 71.049957 2132.840088 80.013702 1939.25 83.037331 2388.530029 87.664078 1368.22998 88.922562 1022.450012 91.042122 5843.180176 91.533279 1294.670044 92.050079 4012.959961 92.551117 2566.26001 93.057762 3977.080078 93.616882 1405.25 94.029121 1986.439941 94.065712 8664.459961 95.013382 2287.669922 95.037148 1353.900024 95.049812 6804.450195 96.04496 2452.330078 97.325539 1361.410034 98.060493 1518.170044 98.261047 1133.150024 99.044487 3013.350098 105.044861 2259.530029 107.03688 3805.860107 108.0448 9613.75 110.023712 2252.860107 111.031853 54176.621094 111.067993 1345.280029 116.058006 3107.030029 117.065727 3348.26001 118.035019 3187.800049 122.023811 3501.060059 122.060181 46023.25 123.068031 45596.679688 124.039642 10579.19043 125.047043 7127.910156 126.055489 2912.399902 128.01944 4553.52002 136.04541 3047.600098 137.034225 1474.670044 138.054962 3532.919922 139.025986 2481.370117 140.059692 1530.140015 140.070541 27128.650391 140.924515 1252.719971 146.029984 5586.890137 152.024307 1824.51001 152.033142 8622.120117 152.036499 8589.450195 152.057999 869247.8125 152.083191 5547.540039 152.090607 1490.959961 154.037247 28015.039062 155.057648 71108.242188 164.039825 1503.650024 169.060715 286992.75 169.090958 1975.76001 169.133072 14803.400391 189.342438 1286.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016289409 PEPMASS=336.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tritylaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(cc1)C(c2ccccc2)(c3ccccc3)c4ccccc4 INCHI=InChI=1S/C25H21N/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,26H2 INCHIAUX=XYHDHXBLSLSXSR-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289409 SCANS=9154 60.945068 90878.359375 64.309593 76052.242188 66.047218 95612.976562 71.352692 80658.929688 84.042473 126918.242188 91.054779 532231.8125 92.549911 389162.25 93.057907 820469.3125 115.054291 185708.21875 125.047401 841889.75 141.070511 107521.1875 164.062271 102170.703125 165.069901 21728548.0 167.085449 193388.75 180.080688 4099088.0 191.086014 171528.890625 202.077637 512286.59375 215.085449 1523803.875 226.077911 134810.421875 227.085068 420546.8125 228.075821 70522.078125 228.093216 3635373.75 228.116165 130965.203125 239.085693 335412.46875 240.093323 250436.9375 241.075775 102642.1875 241.082336 87521.953125 241.100906 4922071.0 241.125641 155612.171875 242.10881 6259153.0 242.134262 204225.015625 243.11702 8774019.0 258.127655 7868986.0 259.13501 811621.8125 274.098633 6360107.0 274.129425 189193.375 304.125946 104165.09375 305.582825 97954.046875 305.92572 106031.953125 336.090393 566781.8125 336.107819 383262.03125 336.174438 72494088.0 336.241913 394259.59375 336.257996 511367.6875 336.332733 180685.375 END IONS BEGIN IONS TITLE=CCMSLIB00016289411 PEPMASS=214.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(C(O)c1ccccc1)c2ccccc2 INCHI=InChI=1S/C14H15NO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14,16H,15H2 INCHIAUX=GEJJWYZZKKKSEV-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289411 SCANS=9155 50.016251 33934.070312 51.024059 69328.953125 53.00325 12560.25 53.039532 84979.109375 55.018719 6061.759766 58.066051 5294.930176 61.00824 3976.01001 62.016331 5880.580078 63.02401 13995.259766 65.039268 28518.730469 76.031563 15542.509766 77.034607 6699.839844 77.039101 291156.5 79.055191 8882.129883 81.033981 29567.429688 89.039558 13894.519531 90.046623 9694.080078 91.03009 5938.109863 91.032677 11119.030273 91.036377 13414.80957 91.039627 29345.769531 91.042992 73356.257812 91.045448 74654.421875 91.054863 11652044.0 91.064087 50713.378906 91.066742 84568.023438 91.070122 25101.289062 91.073418 15188.75 92.058067 11812.730469 92.55201 7219.77002 93.070374 10769.25 95.037102 10100.5 95.049683 1494099.125 97.040047 49114.140625 104.02578 10317.080078 104.049957 70719.546875 104.513634 6993.859863 104.928108 4899.209961 105.003578 12531.280273 105.006348 29854.529297 105.010948 35386.210938 105.015022 79308.90625 105.019173 208210.0625 105.022614 184430.53125 105.03392 30261566.0 105.041962 130879.460938 105.045509 297307.625 105.048592 170054.140625 105.065659 15829.719727 105.069 10892.540039 105.172791 6450.970215 105.558067 8185.310059 107.05024 5606.370117 117.05735 12095.349609 118.056633 9045.540039 118.065453 315408.5 118.073982 11534.660156 119.049423 1365346.5 119.067467 16796.199219 123.0923 5792.439941 125.034393 48352.019531 133.071487 8570.980469 136.111008 7136.459961 152.063248 6289.660156 153.070862 5263.109863 177.069931 28801.339844 178.045441 8088.169922 178.077698 1043065.75 178.120865 8364.259766 179.08551 1422263.625 180.089462 38145.339844 196.074905 15873.290039 196.112152 2161233.25 196.142288 8234.459961 196.149673 16750.529297 197.025803 8774.089844 197.047516 33185.890625 197.057999 82883.148438 197.066803 61007.988281 197.096161 12117651.0 197.111572 358563.5 197.128494 24286.759766 197.134079 78728.0 197.155594 14600.349609 213.985443 9167.759766 214.072006 14335.599609 214.09967 9826.969727 214.120773 39642.359375 220.110016 7186.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016289414 PEPMASS=268.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC\C=C/CCCCCCCCN INCHI=InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9- INCHIAUX=QGLWBTPVKHMVHM-KTKRTIGZSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289414 SCANS=9156 53.039249 73573.179688 55.051102 55947.960938 55.055168 3029100.25 57.070789 1076189.0 67.054909 115710.898438 67.074173 83976.460938 69.070717 4935540.5 69.074631 68163.0 71.086388 765496.125 74.67485 53109.488281 75.24276 48942.769531 78.80854 51701.160156 81.070686 118912.039062 83.08622 4637865.0 83.090599 64017.378906 83.093452 94834.242188 85.101891 526471.5625 89.345619 52943.609375 92.217178 53379.910156 92.548798 109495.179688 92.554657 137423.875 95.086014 102981.3125 97.101723 3358665.0 97.10701 52206.25 104.922501 48677.570312 111.117271 942643.5 125.132751 188025.203125 156.925262 58923.480469 241.006927 55669.949219 254.78186 60468.980469 255.893616 63758.410156 268.240143 243608.203125 268.299805 33221006.0 268.347504 188739.6875 268.359558 232492.0 268.376343 93907.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016289416 PEPMASS=228.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-aminopentadecane (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCN INCHI=InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3 INCHIAUX=JPZYXGPCHFZBHO-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289416 SCANS=9157 53.42585 42016.109375 54.5158 36993.71875 55.055389 92510.703125 57.06641 92303.070312 57.06781 104648.210938 57.07082 7215096.0 62.4221 43687.738281 69.07074 72250.71875 71.082207 63241.199219 71.086349 5650365.5 83.086304 62894.839844 85.094276 76043.507812 85.097717 42788.078125 85.10186 4475314.5 85.109467 70272.109375 92.549202 117894.992188 94.577713 47854.210938 99.117493 218268.640625 183.466446 49449.511719 228.208694 100146.3125 228.221939 350378.125 228.268616 45134980.0 228.304993 126648.367188 228.31601 307743.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016289418 PEPMASS=159.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Methyl 2-aminothiazole-5-carboxylate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C1=CN=C(N)S1)OC INCHI=InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7) INCHIAUX=UJNNCGWBDJHCEM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289418 SCANS=9158 51.433762 2764.199951 51.975471 3019.330078 52.875069 3031.659912 55.935421 2998.659912 56.050419 63459.871094 56.980259 2998.689941 57.045582 15119.25 57.058392 7152.089844 57.988171 12845.69043 58.029812 3065.629883 58.98357 3595.600098 58.995869 16163.849609 59.014061 18592.910156 59.98851 3309.899902 59.9911 149059.625 59.994171 7797.160156 60.081718 43816.121094 61.011581 10517.80957 68.013931 1158837.0 68.021347 6389.040039 70.995644 3760.72998 71.06118 31068.439453 71.578857 3506.620117 71.990852 8705.839844 72.045212 48906.820312 72.998528 29966.019531 73.007309 8997.629883 73.011459 211204.25 73.014671 3271.860107 73.015762 4545.140137 73.71994 3101.879883 74.002388 4403.330078 74.006699 142889.65625 74.010979 4461.459961 74.060806 9265.230469 74.097321 4201.419922 77.637451 3144.810059 82.053291 8742.620117 84.974953 14005.839844 86.006882 3498.870117 87.055817 5985.149902 88.016701 4663.779785 88.022163 85891.257812 88.03997 32930.109375 89.006279 14407.910156 90.055542 47528.5 90.976891 8049.379883 92.548553 5577.069824 92.554466 9577.69043 97.994133 8711.900391 98.006233 10328.790039 99.001587 79637.242188 99.055969 22534.019531 99.986763 3478.530029 100.009468 811131.9375 100.039757 320963.90625 101.017372 22291.189453 113.017067 15111.540039 115.032982 74164.03125 115.050377 15164.910156 117.001007 54089.570312 118.050453 27794.859375 126.996246 352096.8125 132.010956 21100.919922 143.998459 24592.460938 145.006653 376712.125 145.01561 6207.209961 158.941299 7166.790039 158.970444 18490.429688 158.979004 19705.859375 158.98703 44628.789062 158.994644 158420.609375 159.000351 80695.210938 159.022308 23119914.0 159.043915 189695.515625 159.049316 178849.375 159.057693 64031.898438 159.065216 35269.878906 159.072205 13935.589844 159.081635 14202.290039 159.09581 6950.109863 159.112473 35492.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016289420 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289420 SCANS=9159 52.51746 1854.839966 53.003101 2006.469971 56.455742 1498.180054 57.068211 3218.419922 57.07082 44355.160156 65.039612 4007.280029 65.827118 1657.560059 67.560097 1705.449951 89.03978 2571.459961 90.047081 5045.069824 91.050041 2439.02002 91.054863 147510.828125 91.063347 3048.810059 92.554512 5936.359863 93.057823 22917.470703 94.065742 589966.4375 94.078247 3175.709961 95.050011 12966.259766 105.045486 3599.050049 105.070427 25796.519531 106.065651 23806.740234 107.073372 65406.300781 108.081383 2768.26001 115.05513 2245.129883 133.065048 25179.660156 135.104568 10467.459961 149.12085 4345.5 150.045685 2495.5 150.055984 3979.0 150.067139 7894.459961 150.08049 3080.669922 150.089172 5406.189941 150.095276 13087.599609 150.102905 33818.949219 150.10817 29018.269531 150.127869 4826043.5 150.160553 10315.719727 151.112106 9536.269531 161.107254 14751.980469 168.138962 2563.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016289422 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289422 SCANS=9160 51.00478 2063.790039 51.023899 3565.070068 53.039768 2822.820068 55.055092 15551.900391 55.659672 2179.209961 57.0709 12517.759766 65.039673 6067.350098 74.097092 3232.47998 74.249268 2914.459961 77.039719 8495.120117 79.055054 4922.459961 91.05484 540631.0 92.549843 16547.119141 93.057854 63044.898438 94.065742 55150.308594 95.049744 2969.550049 103.054832 3816.889893 105.070351 83521.070312 106.065567 731169.0 115.054832 12836.370117 117.070297 37158.839844 118.065918 4156.319824 119.07309 42235.648438 120.081047 23533.769531 132.081238 15661.099609 133.065079 55024.238281 134.06926 8621.320312 134.07547 27488.820312 134.079697 25098.160156 134.096558 3725552.5 134.113602 16053.94043 134.117905 25282.300781 134.123657 8566.009766 135.09877 16166.769531 149.120651 4542.370117 150.055267 3963.050049 150.067734 5969.430176 150.073456 4357.330078 150.088531 12994.360352 150.095108 25819.960938 150.102936 68125.601562 150.127823 10564819.0 150.153412 67907.351562 150.160278 26414.720703 150.17453 6931.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016289424 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289424 SCANS=9161 51.023861 19515.699219 53.039509 24097.539062 54.33271 18685.660156 57.067841 26158.679688 57.07077 875980.625 57.073231 14789.05957 66.000572 18690.519531 66.713707 20866.779297 72.045067 56860.589844 78.251823 23650.279297 79.05484 24262.650391 91.054779 404080.4375 92.550568 72828.40625 93.057678 41091.488281 93.070442 63585.121094 94.065697 2822391.0 94.07 47243.828125 95.049698 71935.5625 103.054489 31881.419922 105.03392 450868.71875 105.044853 35619.328125 105.070267 615180.0 105.587852 24316.279297 115.054604 75163.3125 117.070152 91267.828125 118.07798 499152.84375 131.085495 84293.648438 133.065109 247577.375 133.101059 44710.929688 134.096573 254014.78125 135.104462 1883231.125 144.16185 24863.009766 150.054855 47945.378906 150.067459 589377.25 150.092682 311766.0625 150.102783 275489.71875 150.127777 55458472.0 150.153214 353591.8125 150.174637 56949.640625 151.111496 86604.367188 161.107681 147454.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016289426 PEPMASS=164.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-Pentylaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(CCCCC)C=C1 INCHI=InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 INCHIAUX=DGFTWBUZRHAHTH-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289426 SCANS=9162 55.055119 85459.59375 58.54335 41032.589844 66.782539 34866.050781 68.819633 37460.730469 71.086372 91313.789062 77.039162 53984.269531 79.054909 45101.300781 87.821907 35370.070312 90.047173 96760.3125 91.050056 33249.488281 91.054802 2433751.5 92.550171 378500.3125 92.556389 76303.679688 93.057442 210067.09375 94.065666 7479168.5 95.049751 124608.976562 105.045197 49052.101562 105.070343 364281.78125 106.065437 606956.125 107.073547 1207406.375 120.081337 45908.308594 144.04425 54921.570312 164.106339 207549.84375 164.114792 538329.875 164.121109 527900.5625 164.143372 84638896.0 164.16629 383575.625 164.172531 511535.34375 164.197266 98841.742188 175.123276 95070.429688 182.153702 45998.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016289428 PEPMASS=332.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_6-fluoro-2-aminophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cccc(F)c1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22FNO3/c1-11(2)17(22)14-9-7-13(8-10-14)12(3)19(24)21-16-6-4-5-15(20)18(16)23/h4-12,17,22-23H,1-3H3,(H,21,24) INCHIAUX=DCGFUQOCVHKJNI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289428 SCANS=9163 51.024101 1943.430054 53.039471 2921.52002 55.052792 4363.700195 55.055199 47168.488281 58.997799 1608.089966 63.04987 1447.530029 65.039642 1658.719971 71.049957 7394.200195 73.06562 98421.960938 73.069817 3689.040039 74.527847 1621.949951 77.039749 2493.100098 78.537369 2737.370117 79.054939 11547.25 80.050369 3951.459961 81.070717 4658.930176 89.356697 1765.920044 91.054871 60676.460938 91.060516 3815.090088 92.54818 4943.279785 92.554367 9828.980469 94.149971 1712.77002 98.040283 4503.279785 103.054657 9114.049805 104.062332 2776.149902 104.476486 1825.02002 105.070374 500679.78125 106.656174 2001.170044 107.049568 6089.410156 108.044838 21627.650391 109.028419 4986.27002 110.040947 2700.629883 111.02462 3709.929932 113.903526 2144.300049 115.054413 9177.849609 117.070267 219037.734375 119.085869 502721.9375 121.065002 3319.790039 126.035263 44450.769531 126.204918 1708.380005 127.043449 4105.319824 128.036942 2903.189941 128.043259 3101.469971 128.050842 202636.09375 129.070221 8433.80957 130.078094 5083.560059 131.085724 42601.359375 132.093994 3411.25 133.065079 3598.679932 133.101364 49272.238281 134.07283 42745.148438 135.080765 9666.730469 136.695862 1910.459961 139.479492 1972.819946 140.050735 5293.700195 142.045456 2045.300049 144.093719 10337.629883 145.064789 13206.849609 146.879349 2348.840088 154.029724 33814.230469 154.066406 12792.459961 157.10112 3552.719971 159.08197 5702.379883 159.089981 11293.759766 159.116928 1609955.625 159.138718 4629.640137 159.144531 12298.889648 160.120193 5305.120117 161.132492 112370.742188 177.115051 1694.069946 177.127411 84105.046875 182.097626 46892.738281 187.111755 20034.380859 230.66803 6628.950195 256.113464 1939.670044 260.108246 81487.5 272.108429 15715.129883 286.123047 5246.569824 296.14447 3731.139893 314.080566 5956.959961 314.154968 968800.5 332.214844 5382.200195 354.533478 2357.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016289430 PEPMASS=349.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_6-fluoro-2-aminophenol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cccc(F)c1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22FNO3/c1-11(2)17(22)14-9-7-13(8-10-14)12(3)19(24)21-16-6-4-5-15(20)18(16)23/h4-12,17,22-23H,1-3H3,(H,21,24) INCHIAUX=DCGFUQOCVHKJNI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289430 SCANS=9164 54.06641 1428.660034 54.30888 1566.060059 54.796741 1495.51001 55.05521 12276.320312 68.622482 1388.109985 73.062424 1687.609985 73.06559 20380.289062 79.055 2047.829956 80.810013 1622.930054 91.054893 11934.709961 92.553719 6548.470215 105.07032 122651.25 108.044769 2483.570068 109.028473 2388.360107 109.945374 1572.109985 117.07016 46643.609375 117.078362 2445.399902 119.076973 3226.060059 119.085793 110429.65625 126.035019 7452.140137 127.086456 2928.030029 128.050812 49837.949219 131.085907 10922.669922 133.10144 9094.650391 134.072739 11122.040039 140.050797 2189.060059 144.093887 2027.300049 145.06517 3588.379883 145.098389 2735.139893 154.029633 6926.890137 154.066376 2750.209961 159.041687 4753.919922 159.089783 2229.300049 159.116852 440377.5625 161.132355 36349.03125 163.902496 1477.859985 167.634964 1565.660034 174.090424 2028.829956 177.127472 26569.480469 182.097702 11723.889648 187.111664 11319.429688 232.169632 5751.700195 241.460281 1917.180054 256.260834 1748.369995 260.108246 23219.869141 269.542389 2208.0 272.108643 5164.669922 281.295532 2509.649902 314.154816 589106.6875 332.164062 3485.530029 349.186737 13040.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016289432 PEPMASS=391.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-Bromo-1,2-benzenediamine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc(Br)ccc1N)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H23BrN2O2/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)22-17-10-15(20)8-9-16(17)21/h4-12,18,23H,21H2,1-3H3,(H,22,24) INCHIAUX=GQMWTEKWFUWJEG-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289432 SCANS=9165 50.998161 1533.0 54.842251 1817.719971 56.972969 1660.949951 66.819832 1773.040039 67.334084 1530.319946 71.046982 1630.410034 71.049957 17440.75 72.88134 1737.410034 79.054901 6663.089844 91.054733 15204.259766 92.553383 8565.25 97.796051 3905.580078 105.070312 97028.226562 105.076553 1878.800049 107.049477 9125.269531 107.085587 4366.279785 108.068497 6545.540039 110.272186 1994.060059 111.08036 1663.5 115.054008 3440.879883 117.07016 29524.609375 119.086258 2398.939941 121.028763 2030.560059 121.064934 2753.780029 131.08551 5660.470215 133.064804 4650.549805 133.101532 2702.280029 134.072678 90461.117188 135.080444 17218.460938 145.064987 5933.100098 149.023483 28050.199219 159.080261 2105.23999 159.116806 328406.09375 177.127335 409517.15625 186.969513 2549.370117 186.986572 88424.367188 187.11171 26930.359375 196.07518 2015.689941 207.107788 1978.089966 222.102859 4136.709961 237.11319 3020.409912 254.080795 2757.199951 273.125549 7517.680176 281.108337 2185.189941 283.110046 4839.819824 284.117798 7398.25 287.140839 4492.350098 288.149994 5833.970215 297.124817 6987.77002 298.134369 32510.380859 299.127899 31965.859375 299.173065 1826.589966 313.14444 46122.140625 314.152222 16167.339844 355.079926 6222.439941 364.178711 2868.27002 365.460754 2311.409912 373.091064 26590.529297 373.154846 4126.350098 374.163666 8325.19043 375.159454 25846.820312 376.16922 5651.060059 389.17514 9230.299805 390.186096 3504.810059 391.054291 5446.0 391.191406 1953673.875 391.276428 7900.399902 391.297607 12418.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016289434 PEPMASS=289.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Cyclopropanecarboximidamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=N)C1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O2/c1-10(2)15(20)13-6-4-12(5-7-13)11(3)17(21)19-16(18)14-8-9-14/h4-7,10-11,14-15,20H,8-9H2,1-3H3,(H2,18,19,21) INCHIAUX=LNVNCGGOCQFYKU-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289434 SCANS=9166 57.474651 2009.790039 65.002792 2665.850098 68.050308 85320.398438 71.049896 23334.220703 72.045326 7427.100098 79.054993 6147.589844 85.066078 7961.52002 85.076721 1457291.375 85.085007 8248.19043 85.087257 9443.400391 86.060944 21001.529297 90.977333 7894.910156 91.054901 13095.089844 92.549812 9242.330078 93.070374 4459.129883 98.072197 3566.370117 102.892632 2927.800049 105.070297 137756.65625 107.049591 18355.570312 107.085968 4758.459961 108.052322 3341.639893 116.648643 2449.25 117.07029 14797.740234 119.0858 6381.399902 121.064957 5719.180176 123.091759 6393.149902 129.102371 7229.339844 131.085663 25360.509766 132.080841 2695.610107 133.065002 8177.350098 133.101074 4461.649902 134.072708 110648.226562 135.08075 22564.039062 149.131195 2792.52002 150.091263 17544.960938 159.113586 36302.96875 162.091782 6309.189941 166.052429 3438.969971 176.080719 3536.5 177.127426 446159.6875 178.078171 2847.919922 183.07933 34626.371094 186.128113 5367.939941 187.111771 7793.0 192.588867 2814.419922 193.063431 12385.30957 194.071259 3813.620117 199.063339 3223.219971 204.138214 28626.019531 209.081741 5084.819824 210.089996 129854.34375 220.932968 3876.409912 220.969055 3894.100098 221.129791 3195.179932 222.149292 4400.819824 234.12413 17416.669922 241.133362 5828.899902 242.079605 30876.890625 248.989624 3302.780029 261.996368 18128.599609 271.980835 8814.519531 272.988159 7340.060059 288.000549 6548.75 289.008209 883821.8125 289.075623 4589.129883 289.116638 11764.320312 289.155457 8484.570312 289.190887 651891.75 289.256622 3779.070068 290.012268 4632.350098 309.734833 2886.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016289436 PEPMASS=348.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-amino-5-chlorophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1ccc(Cl)cc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22ClNO3/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)21-16-9-8-15(20)10-17(16)22/h4-12,18,22-23H,1-3H3,(H,21,24) INCHIAUX=FAFBRINYCBXXMN-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289436 SCANS=9167 52.332909 1415.160034 55.0527 3257.159912 55.055149 33505.441406 55.057671 3517.909912 57.070881 1756.52002 68.050369 1975.329956 71.049873 7718.569824 72.728813 1559.819946 73.061333 2048.290039 73.065567 75915.648438 73.06971 2107.169922 73.076576 1736.589966 79.054848 9589.5 81.070541 5959.850098 91.054848 55259.230469 92.548981 5177.350098 92.555008 3783.830078 93.070343 4684.310059 95.049583 3208.209961 99.346443 2220.340088 103.054527 3899.429932 105.07032 374242.8125 107.049438 4668.359863 107.086273 4245.069824 108.04464 3246.02002 109.052643 7969.359863 114.011063 7286.02002 115.054764 9229.419922 116.062683 3038.620117 117.070183 169765.78125 119.0858 378370.21875 121.064903 2784.459961 123.499207 1934.300049 124.056297 3804.459961 126.994438 2763.97998 127.035522 67233.5 129.070175 4075.139893 130.078049 3017.850098 131.085526 37871.21875 132.093399 2649.52002 133.065201 3633.870117 133.101212 40391.550781 134.072662 45688.601562 135.080597 8112.629883 141.040329 1759.189941 142.005554 40982.351562 143.012955 4187.529785 143.086121 2027.26001 144.021072 86430.007812 144.093735 5102.450195 145.064926 5692.640137 145.101395 3079.070068 157.101074 2066.449951 159.065353 2211.649902 159.08197 5425.060059 159.090012 10855.69043 159.116837 1470844.5 161.132431 81882.320312 162.0914 4654.870117 170.000443 18682.289062 170.036728 7103.660156 173.128571 3513.810059 175.086395 2651.870117 177.115051 1801.859985 177.127335 101934.710938 182.312393 1914.040039 187.111832 9390.339844 198.06781 15519.839844 202.41684 2264.52002 219.088913 2097.600098 231.096695 1716.180054 260.082672 2548.0 276.078705 25129.160156 276.118896 19235.529297 288.079041 8632.349609 294.463593 1944.359985 295.225647 3305.97998 302.094574 4071.969971 305.735748 2697.51001 312.117371 2173.810059 313.752594 2331.429932 314.250793 2520.080078 330.09549 9837.879883 330.125488 482263.78125 330.16391 31193.339844 348.18161 6986.290039 348.294891 12053.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289438 PEPMASS=320.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_heptylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H33NO2/c1-5-6-7-8-9-14-21-20(23)16(4)17-10-12-18(13-11-17)19(22)15(2)3/h10-13,15-16,19,22H,5-9,14H2,1-4H3,(H,21,23) INCHIAUX=GSERFVNRRZLRKX-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2957 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289438 SCANS=9168 50.467388 260492.078125 53.03944 273811.0 55.05521 4282920.5 57.070831 4099748.25 59.223068 272779.25 59.508621 239619.90625 63.43391 265586.875 64.176193 250759.40625 73.065613 12231591.0 73.069794 556118.875 79.055008 2163353.75 91.05471 2527670.5 92.551773 2767371.75 101.87722 344763.15625 105.070343 56182248.0 105.084999 435375.6875 107.085983 1317331.875 114.128166 632691.0 116.143738 16350114.0 117.057999 333248.15625 117.070259 4808201.5 119.085838 63279044.0 120.695389 314124.84375 121.229683 347851.9375 131.085617 646116.875 132.080948 706934.75 132.093475 468627.28125 133.065247 437531.40625 133.101212 6647329.5 134.072922 1459074.75 135.079651 397126.25 135.786194 353707.03125 142.159363 1000471.1875 150.091507 5544124.0 159.1035 610958.25 159.116913 16731859.0 161.132492 78054088.0 170.191635 343582.03125 177.127594 5298019.0 187.112473 778480.4375 248.200867 82874488.0 260.201813 657412.4375 271.151611 354086.46875 285.46344 353037.4375 302.247742 84106496.0 320.258301 73368848.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289440 PEPMASS=337.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_heptylamine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H33NO2/c1-5-6-7-8-9-14-21-20(23)16(4)17-10-12-18(13-11-17)19(22)15(2)3/h10-13,15-16,19,22H,5-9,14H2,1-4H3,(H,21,23) INCHIAUX=GSERFVNRRZLRKX-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289440 SCANS=9169 51.613708 1762.150024 53.977741 1776.920044 54.470032 2016.099976 55.052711 3627.310059 55.05518 46019.578125 57.07085 39035.460938 65.18457 1939.77002 71.050072 3570.719971 71.361519 2556.280029 73.06559 126197.4375 73.068611 2351.51001 73.069702 3296.429932 73.07177 2691.070068 79.055069 15026.969727 80.063057 3590.149902 91.054863 23594.080078 92.550072 9394.05957 96.080856 2414.290039 103.053993 2879.949951 105.070351 467164.03125 107.085907 11683.280273 110.071587 10534.990234 114.128128 4902.189941 116.143768 144517.015625 116.150208 2639.48999 117.07019 37265.070312 118.065773 2669.419922 119.085823 598371.4375 122.608589 2617.409912 123.091782 3466.340088 131.085907 5848.089844 132.081238 2735.0 132.09375 4982.089844 133.064484 2890.560059 133.101288 66379.976562 134.072906 8376.870117 135.080307 3103.25 137.01535 8048.5 139.012375 3505.459961 142.159225 10982.589844 145.065079 2897.459961 145.075653 5242.160156 150.079483 4549.339844 150.0914 54483.839844 159.041412 5811.209961 159.116837 167641.25 161.132507 742956.4375 164.143784 3770.580078 165.070145 14269.209961 165.138855 2744.629883 166.07338 11632.070312 170.153244 3654.129883 177.127396 57091.800781 179.153732 3424.110107 180.082397 2917.820068 181.084534 3524.27002 187.111847 7050.549805 193.169601 4559.450195 196.112808 6576.629883 198.969406 4637.220215 204.139267 2908.959961 207.186035 4164.950195 225.232407 5423.029785 239.211929 4803.049805 242.104309 3356.300049 243.114334 4815.279785 244.120178 9606.570312 248.147934 3870.780029 248.200867 781455.125 255.069077 12858.509766 256.07605 5759.669922 257.064758 3647.669922 259.130371 5977.25 260.20108 5812.810059 263.247406 5126.47998 274.098663 3481.27002 275.102356 11331.290039 292.298035 2994.939941 296.314514 9533.719727 302.247772 962893.5625 302.318207 5561.850098 308.960083 4775.899902 320.179535 11148.009766 320.258331 1844999.0 320.318451 11432.450195 320.336365 11488.849609 321.967987 7296.089844 336.992706 51312.621094 337.177155 65585.390625 337.227386 10017.290039 337.264618 26859.300781 337.321259 151722.875 END IONS BEGIN IONS TITLE=CCMSLIB00016289442 PEPMASS=391.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-Bromo-1,2-benzenediamine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1ccc(Br)cc1N)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H23BrN2O2/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)22-17-9-8-15(20)10-16(17)21/h4-12,18,23H,21H2,1-3H3,(H,22,24) INCHIAUX=QNYQETMKLFEEES-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289442 SCANS=9170 50.998161 1533.0 54.842251 1817.719971 56.972969 1660.949951 66.819832 1773.040039 67.334084 1530.319946 71.046982 1630.410034 71.049957 17440.75 72.88134 1737.410034 79.054901 6663.089844 91.054733 15204.259766 92.553383 8565.25 97.796051 3905.580078 105.070312 97028.226562 105.076553 1878.800049 107.049477 9125.269531 107.085587 4366.279785 108.068497 6545.540039 110.272186 1994.060059 111.08036 1663.5 115.054008 3440.879883 117.07016 29524.609375 119.086258 2398.939941 121.028763 2030.560059 121.064934 2753.780029 131.08551 5660.470215 133.064804 4650.549805 133.101532 2702.280029 134.072678 90461.117188 135.080444 17218.460938 145.064987 5933.100098 149.023483 28050.199219 159.080261 2105.23999 159.116806 328406.09375 177.127335 409517.15625 186.969513 2549.370117 186.986572 88424.367188 187.11171 26930.359375 196.07518 2015.689941 207.107788 1978.089966 222.102859 4136.709961 237.11319 3020.409912 254.080795 2757.199951 273.125549 7517.680176 281.108337 2185.189941 283.110046 4839.819824 284.117798 7398.25 287.140839 4492.350098 288.149994 5833.970215 297.124817 6987.77002 298.134369 32510.380859 299.127899 31965.859375 299.173065 1826.589966 313.14444 46122.140625 314.152222 16167.339844 355.079926 6222.439941 364.178711 2868.27002 365.460754 2311.409912 373.091064 26590.529297 373.154846 4126.350098 374.163666 8325.19043 375.159454 25846.820312 376.16922 5651.060059 389.17514 9230.299805 390.186096 3504.810059 391.054291 5446.0 391.191406 1953673.875 391.276428 7900.399902 391.297607 12418.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016289444 PEPMASS=472.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C31H53NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32-31(34)27(4)28-21-23-29(24-22-28)30(33)26(2)3/h12-13,21-24,26-27,30,33H,5-11,14-20,25H2,1-4H3,(H,32,34)/b13-12- INCHIAUX=GBRYKQMHVCINIM-SEYXRHQNSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289444 SCANS=9171 50.486759 41729.160156 50.489281 420389.0625 51.023979 26248.570312 52.49049 167567.703125 55.055168 477969.875 57.068588 20057.050781 57.07082 209394.65625 60.508499 14571.200195 67.054947 59406.679688 69.070717 464962.96875 70.065971 19206.509766 71.050003 169729.296875 71.086311 166315.015625 73.065567 565634.5625 73.068878 10778.650391 73.069687 19318.259766 77.039383 34943.648438 79.054916 174435.015625 81.07061 178453.671875 83.086197 568736.875 84.081581 21521.800781 85.10199 111136.796875 91.054787 490422.59375 92.553261 114811.726562 93.070587 35229.878906 95.049469 24961.220703 95.086113 197571.65625 97.101707 574721.3125 98.097282 22801.039062 100.112549 46025.371094 103.054573 93572.671875 104.062363 29470.869141 105.070328 7643974.5 105.084686 40585.378906 107.049583 78341.007812 107.085777 59892.839844 109.101669 221797.75 111.117348 236085.078125 112.112183 17928.480469 114.128151 45560.671875 115.054451 43915.238281 117.070213 928738.875 119.085808 7038845.0 123.116699 117385.953125 125.13279 43357.148438 126.091377 47721.828125 128.1436 64150.75 131.085327 188549.046875 132.081802 20127.560547 132.09346 65009.699219 133.065109 25828.429688 133.093307 13784.05957 133.101227 730154.25 134.072739 321941.5 134.096481 714088.6875 135.080276 132831.84375 137.132965 46409.960938 140.107452 44981.5 142.159119 94523.617188 145.064957 58399.261719 145.101212 105020.84375 147.116898 30950.189453 150.091431 507092.34375 151.837906 20026.470703 154.122742 28456.970703 154.159409 30887.720703 156.174774 62637.78125 157.101624 49664.378906 159.116867 6215581.0 161.105148 56655.238281 161.132462 8236646.0 161.160812 58021.070312 162.091263 420049.53125 168.174301 50855.371094 170.190262 130858.46875 173.132355 51449.511719 177.11586 79522.601562 177.127365 3869288.75 182.190353 36920.96875 184.205475 110800.671875 187.11174 447989.125 187.147888 31655.599609 188.143204 221416.546875 190.159149 250029.375 198.221771 59037.109375 204.137878 169105.71875 206.154037 316160.4375 206.171722 28856.230469 210.223862 26832.970703 212.237762 47027.140625 216.138885 77145.03125 224.236221 20336.730469 226.251984 51459.160156 237.784195 22121.359375 249.257385 50080.210938 254.282257 24421.480469 266.284149 2891426.0 268.299744 6728959.0 272.19986 34869.769531 282.316498 20590.109375 286.216064 21296.140625 294.280701 21016.900391 294.314362 38883.921875 300.234406 22733.929688 302.247284 41905.261719 314.250397 29795.550781 316.263672 57547.730469 328.261932 37658.871094 330.279663 51763.121094 342.2789 38683.300781 344.29541 42898.460938 356.294037 55475.699219 358.310455 45123.539062 370.308472 44682.828125 370.349487 24065.820312 372.327759 22579.980469 384.322266 38998.539062 384.363312 50780.089844 398.341705 74386.882812 400.278656 27757.449219 400.302948 24093.730469 400.357544 1152616.625 400.411865 32945.378906 412.356171 37314.5 426.408752 230469.234375 454.404175 8259870.0 454.534698 60401.769531 472.414825 3304616.0 489.783691 23761.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016289446 PEPMASS=489.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C31H53NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32-31(34)27(4)28-21-23-29(24-22-28)30(33)26(2)3/h12-13,21-24,26-27,30,33H,5-11,14-20,25H2,1-4H3,(H,32,34)/b13-12- INCHIAUX=GBRYKQMHVCINIM-SEYXRHQNSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289446 SCANS=9172 50.486679 9311.509766 50.489288 68977.1875 52.48774 5746.870117 52.490479 50230.589844 55.052799 3414.899902 55.055168 45860.730469 55.866329 2298.699951 57.070789 20570.160156 67.054878 7369.02002 68.487877 2254.120117 69.070709 41542.980469 70.065857 2839.810059 71.049812 11081.230469 71.08622 11080.209961 73.065613 51633.21875 73.069687 2823.590088 77.039543 2805.76001 79.054871 16249.0 80.884682 2745.540039 81.070663 13128.94043 83.081512 3616.52002 83.086227 50305.191406 84.08149 2347.090088 85.101753 9250.719727 86.097183 2417.659912 91.054817 34743.140625 92.54895 10941.089844 92.555443 7175.149902 93.069847 2896.780029 95.086021 14268.759766 97.10173 45410.109375 103.054657 8176.939941 104.062233 2398.75 105.070328 669295.5 107.04969 7587.810059 107.085808 4160.490234 109.10154 16434.039062 111.117416 17924.830078 115.054741 3945.169922 117.070229 82998.84375 118.101517 2597.709961 119.085823 612406.9375 123.116364 6336.850098 125.132683 5991.259766 128.14386 2771.629883 131.0858 16785.160156 132.080795 3907.439941 132.093567 7591.620117 133.065353 3459.350098 133.101257 64040.589844 134.072617 30420.289062 134.096512 56519.230469 135.08049 11940.230469 142.159424 5494.430176 143.085373 3244.679932 145.064819 5462.120117 145.101349 7959.379883 150.091354 39211.890625 156.17482 8531.089844 159.116867 514860.15625 161.132477 689855.25 162.091263 36263.921875 168.175034 3220.320068 170.190414 9987.780273 171.11586 3139.600098 173.13269 3930.439941 177.115448 6255.129883 177.127365 318905.84375 182.190552 4687.72998 184.206039 6806.600098 187.111832 35668.480469 188.143784 14596.120117 190.159042 22692.550781 196.206284 5076.620117 198.221878 4060.040039 204.13887 15090.759766 206.154114 38942.628906 212.237747 5870.790039 216.138794 7641.740234 226.253586 4864.0 246.185333 4015.01001 249.259125 3827.48999 266.284149 292034.96875 268.299774 608474.9375 272.201202 4491.839844 274.21817 3324.600098 300.23172 3810.26001 314.24884 3215.139893 316.263702 3660.560059 328.263336 4436.22998 330.279236 6286.109863 358.311859 4119.509766 370.309906 2998.590088 372.324768 4384.629883 374.341736 4878.680176 384.324402 5984.5 398.341766 7743.310059 400.357422 107124.28125 412.356689 7652.740234 426.408234 28012.789062 428.389557 6112.100098 446.398895 10019.320312 454.272095 9663.879883 454.30249 4812.180176 454.404205 1346219.125 454.535278 9196.290039 472.414856 1003292.25 472.554291 5773.549805 489.392517 3431.840088 489.458527 7159.879883 489.517548 6455.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016289448 PEPMASS=432.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-aminopentadecane (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H49NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-28(31)24(4)25-18-20-26(21-19-25)27(30)23(2)3/h18-21,23-24,27,30H,5-17,22H2,1-4H3,(H,29,31) INCHIAUX=PHFFQSLEQRRQIM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289448 SCANS=9173 51.02375 35265.621094 53.039341 16632.779297 55.055168 546786.6875 57.06826 36152.949219 57.07082 534710.0625 57.662411 17002.730469 57.75795 16369.120117 58.066181 18515.390625 60.28788 15990.05957 67.59523 16344.910156 68.754303 15371.650391 69.070572 39387.910156 71.050056 44605.160156 71.086311 321899.96875 73.065582 1043766.1875 73.06897 20523.939453 73.06974 43931.238281 77.039032 43028.550781 79.054947 494567.5 83.086418 25856.609375 85.10186 234299.375 91.054817 759425.5625 91.060478 38545.941406 92.547379 42662.398438 92.553497 111562.84375 93.070473 48819.480469 95.049652 48066.421875 97.101372 31927.699219 103.054588 142089.71875 103.959663 19299.589844 104.062286 50673.191406 105.055893 59921.289062 105.070328 10934322.0 107.049568 67790.828125 107.085869 147471.265625 115.054901 53445.171875 117.057091 48781.539062 117.070183 1154069.5 119.068207 89572.117188 119.071671 67500.289062 119.0858 11463105.0 119.103607 69096.648438 121.064842 31726.490234 128.056442 19405.140625 131.085419 240567.734375 132.081345 162165.4375 132.092758 173100.703125 133.056351 18491.720703 133.064728 108086.476562 133.101242 1094788.25 134.072586 280056.59375 135.080154 61797.300781 140.751846 18881.839844 145.065125 61663.851562 145.101044 24231.720703 148.112106 22242.75 150.091446 936011.625 159.116821 2247315.25 161.105209 70612.90625 161.132462 9311568.0 162.091171 23307.75 177.115967 13740.570312 177.127441 710030.1875 187.112137 42974.289062 190.159531 29888.970703 204.138626 58440.929688 206.155273 21948.080078 210.401535 21764.960938 226.252609 673953.5625 228.23494 27159.199219 228.268509 1434170.875 253.688126 22954.0 254.285034 101506.6875 282.279175 38570.769531 282.312683 28161.199219 358.311005 34617.429688 360.234619 47078.621094 360.325867 8021456.0 372.326202 168290.171875 414.259644 55944.738281 414.372986 8149901.5 432.383514 9189505.0 432.505676 56641.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016289451 PEPMASS=449.41 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-aminopentadecane (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H49NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-28(31)24(4)25-18-20-26(21-19-25)27(30)23(2)3/h18-21,23-24,27,30H,5-17,22H2,1-4H3,(H,29,31) INCHIAUX=PHFFQSLEQRRQIM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289451 SCANS=9174 55.053181 2386.620117 55.055199 26052.75 57.068298 2098.47998 57.070808 26869.630859 61.13422 2038.48999 71.049927 5703.490234 71.08638 15315.830078 73.06176 3395.959961 73.065567 50638.191406 77.039833 2050.120117 79.054947 19124.919922 82.016327 2417.639893 83.08577 1932.25 85.101936 11281.490234 88.388161 2125.77002 91.054779 27549.710938 92.550568 13071.480469 95.049667 2293.52002 98.288803 2327.679932 103.05439 4080.959961 105.070312 497018.4375 107.085823 6307.009766 108.093674 3308.899902 117.057747 3452.620117 117.070068 45959.121094 119.085808 627954.9375 131.085663 9534.620117 132.080917 7593.890137 132.09317 4144.140137 133.065002 3719.169922 133.101242 64627.039062 134.072784 9575.200195 135.080215 3327.76001 149.960587 2256.310059 150.091461 47857.320312 159.116882 141688.75 161.105057 3736.129883 161.132462 697495.0625 177.127335 53633.460938 177.141525 4568.870117 187.111877 4431.580078 204.138474 3901.320068 226.252563 54733.78125 228.245377 4143.109863 228.268539 106367.601562 254.284592 5972.240234 360.325867 563759.6875 372.326599 13409.269531 414.372955 732762.25 432.259796 12390.009766 432.289246 5312.859863 432.383484 1636326.25 432.504639 9917.80957 449.270325 18024.210938 449.481323 10644.660156 473.001892 2465.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016289453 PEPMASS=354.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO3/c1-13(2)21(25)16-10-8-15(9-11-16)14(3)22(26)23-20-18-7-5-4-6-17(18)12-19(20)24/h4-11,13-14,19-21,24-25H,12H2,1-3H3,(H,23,26)/t14?,19-,20+,21?/m0/s1 INCHIAUX=QFYJDLYIPPAHHO-MLHYKRMHSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289453 SCANS=9175 51.03418 1658.050049 55.0187 5545.200195 55.055119 10796.830078 71.049873 8379.820312 72.081543 3398.530029 73.061684 3281.429932 73.065567 34579.460938 77.039513 1833.77002 79.054863 13796.139648 91.054878 33647.160156 92.547234 3273.73999 92.553284 11061.330078 95.049591 2959.72998 103.054688 13933.490234 105.070297 327456.90625 106.065163 1850.77002 107.049393 2807.830078 107.085701 2594.870117 112.034981 2469.909912 115.054413 33075.769531 117.070168 53015.230469 117.07843 3144.530029 117.301041 1941.089966 119.076988 3113.120117 119.085808 114969.921875 119.094566 2186.959961 123.091614 2335.469971 131.085358 11289.429688 132.08107 23680.050781 133.06488 747443.0 133.085587 4656.939941 133.10144 6217.089844 134.072708 42511.191406 135.080383 6710.5 144.093903 2162.419922 145.064835 7168.540039 146.097046 2141.540039 150.091431 206535.421875 151.075272 19899.650391 159.116852 370365.25 161.131897 10922.230469 162.091324 74441.40625 171.805664 2142.649902 174.091476 5176.470215 176.106628 10513.80957 177.111649 4340.589844 177.127365 159502.78125 177.143143 3258.77002 180.101837 8536.19043 186.128281 2101.459961 187.112091 5546.379883 204.099228 4550.990234 204.138336 694737.6875 222.148804 86688.09375 222.170731 4280.279785 231.157654 2783.540039 292.66568 1897.089966 319.166138 2378.76001 336.195282 6237.189941 336.233063 3007.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016289455 PEPMASS=354.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO3/c1-13(2)21(25)16-10-8-15(9-11-16)14(3)22(26)23-20-18-7-5-4-6-17(18)12-19(20)24/h4-11,13-14,19-21,24-25H,12H2,1-3H3,(H,23,26)/t14?,19-,20+,21?/m0/s1 INCHIAUX=QFYJDLYIPPAHHO-MLHYKRMHSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289455 SCANS=9176 55.0187 5240.129883 55.055111 9785.849609 69.960114 1772.959961 71.049767 5206.689941 72.081802 2623.590088 72.286133 1593.680054 73.065666 23614.070312 79.055038 11539.05957 91.054771 25115.339844 92.550583 5511.97998 92.555763 1846.209961 95.049599 3388.100098 103.054489 9508.44043 105.07032 273314.90625 107.0494 4376.890137 107.085938 2875.330078 108.832916 1870.540039 114.091568 2336.659912 115.05455 30452.449219 117.070152 49591.730469 118.199097 1731.449951 119.077087 2101.120117 119.085808 83855.351562 121.065277 1887.160034 123.092003 2383.169922 123.547417 1586.420044 129.070343 2704.709961 131.085464 12609.049805 132.08078 18870.019531 133.064896 638651.875 133.085754 4168.609863 133.101395 7066.629883 134.072662 37352.699219 135.080383 5781.450195 145.065292 6862.27002 145.101166 2028.050049 146.096573 4007.110107 150.091431 184881.0 151.075272 20196.630859 159.116852 388025.71875 161.132248 10257.05957 162.077713 2633.800049 162.091293 68820.351562 174.091095 4320.720215 176.106781 11106.150391 177.111298 4386.549805 177.115662 2519.540039 177.127396 153891.78125 177.143295 4302.859863 180.10228 8313.339844 186.127914 3263.919922 187.111816 4528.540039 204.099457 5340.399902 204.122208 12246.429688 204.138336 681507.125 212.984863 4399.220215 222.148758 68230.078125 224.383606 1800.670044 231.158234 2522.25 303.336029 1942.380005 335.628052 1897.280029 336.196014 8491.669922 354.187378 5048.22998 354.26236 89501.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016289457 PEPMASS=348.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3,4-difluorobenzylamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccc(F)c(F)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H23F2NO2/c1-12(2)19(24)16-7-5-15(6-8-16)13(3)20(25)23-11-14-4-9-17(21)18(22)10-14/h4-10,12-13,19,24H,11H2,1-3H3,(H,23,25) INCHIAUX=LQOVDLYOGUFOKU-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289457 SCANS=9177 55.0527 1921.709961 55.055161 19387.960938 63.03928 1564.800049 73.06559 48526.578125 79.05497 1960.23999 90.543137 1594.390015 91.05468 8323.519531 92.551224 10623.469727 98.984779 2262.830078 101.019951 2213.060059 105.070343 79072.773438 105.075989 1181.189941 107.0298 1921.890015 114.305389 1606.170044 117.070168 20813.519531 119.085823 188385.453125 119.094627 4396.450195 124.055946 42452.089844 127.010231 2171.98999 127.035583 664491.75 127.05481 5278.919922 131.085541 11559.929688 133.101151 20699.529297 134.072601 4469.379883 134.096512 19277.199219 144.062195 7222.160156 145.065216 3613.600098 145.101318 6120.25 159.116821 105208.210938 160.124771 5832.609863 161.132492 90946.546875 162.091034 5340.779785 168.061752 1746.839966 177.127441 29194.259766 187.112274 3926.820068 204.138733 4055.51001 205.827209 1679.390015 216.139145 2161.959961 218.154251 3437.830078 231.097595 7276.919922 264.158936 2382.719971 276.119385 192422.65625 282.523224 1910.209961 285.145111 2957.350098 288.11908 11389.839844 295.226624 2588.629883 302.13446 4164.25 330.166168 246771.65625 348.133759 2223.110107 348.177063 69643.523438 348.21283 2874.0 348.675323 5068.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016289459 PEPMASS=365.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3,4-difluorobenzylamine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccc(F)c(F)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H23F2NO2/c1-12(2)19(24)16-7-5-15(6-8-16)13(3)20(25)23-11-14-4-9-17(21)18(22)10-14/h4-10,12-13,19,24H,11H2,1-3H3,(H,23,25) INCHIAUX=LQOVDLYOGUFOKU-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289459 SCANS=9178 53.392349 1570.339966 54.43087 1497.0 55.05518 15001.950195 57.027081 1537.51001 63.781231 1523.660034 71.050079 1646.030029 73.065582 61425.25 73.069748 2663.409912 76.782867 1777.670044 88.282631 1604.97998 91.054916 7963.200195 92.549507 6306.240234 92.555702 3825.669922 101.020363 1982.829956 105.070267 88214.578125 115.086388 3169.909912 117.070183 19404.230469 119.0858 210867.671875 119.094727 4631.140137 124.055939 56020.308594 127.0158 5518.140137 127.035507 742086.25 127.054764 5346.140137 128.843079 1801.849976 131.085754 4522.0 132.093246 2131.679932 133.101257 20797.259766 134.072189 5013.290039 134.096359 21923.480469 135.293747 1913.660034 137.837067 2342.320068 144.061783 8832.879883 145.065308 2895.899902 145.101456 3754.310059 150.091507 1860.150024 151.900604 2140.300049 159.116821 121775.65625 160.124329 5839.399902 161.132462 103599.648438 161.146744 1825.140015 162.091354 6435.470215 177.127441 35729.53125 181.082199 2192.48999 187.111893 4990.990234 188.143951 2951.060059 195.819626 1950.709961 199.03479 2050.149902 204.138474 3798.459961 204.803436 2003.050049 231.09877 6154.080078 243.736313 1962.329956 245.114822 2155.080078 246.734741 1775.079956 263.183472 3548.419922 276.119293 253451.296875 285.14386 4458.689941 288.119537 15699.429688 302.132019 4754.290039 330.166046 464833.0625 348.176697 394534.78125 365.152588 2927.679932 365.258636 4053.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016289461 PEPMASS=334.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_octylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H35NO2/c1-5-6-7-8-9-10-15-22-21(24)17(4)18-11-13-19(14-12-18)20(23)16(2)3/h11-14,16-17,20,23H,5-10,15H2,1-4H3,(H,22,24) INCHIAUX=GDUSSCLXHDRDFI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289461 SCANS=9179 50.28323 261377.1875 53.14064 256253.71875 55.055168 5411107.5 57.070862 2850927.75 70.048409 358809.625 71.086304 2588084.0 73.06559 13507337.0 78.125603 339207.21875 79.054962 2359943.0 91.054733 3203690.25 92.551208 1631145.5 103.054848 811294.875 105.070297 63801876.0 107.049538 628945.3125 107.085823 1765175.25 117.070122 5628518.0 119.0858 83151968.0 122.367279 322328.6875 128.143372 1594835.25 130.149109 688548.0625 130.159149 22278896.0 130.169388 567296.4375 131.085922 791972.5625 132.080521 668909.375 132.093277 500591.125 133.064896 526574.125 133.101242 9118879.0 134.063049 374613.3125 134.072174 1796491.0 135.080551 433936.78125 145.064789 549450.5625 150.091568 6703200.5 156.174774 1487733.0 159.116852 20569568.0 161.132462 99664008.0 162.091354 490962.375 177.127472 6919811.0 177.141708 224308.828125 186.021927 375062.4375 187.11232 1014321.125 194.633224 407085.71875 218.987488 338951.03125 262.216431 102700040.0 274.216492 1351028.5 314.54129 403232.5 316.263306 107348136.0 334.273804 93178360.0 334.32135 661651.1875 334.337982 1123690.625 END IONS BEGIN IONS TITLE=CCMSLIB00016289463 PEPMASS=372.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-(4-chlorophenyl)cyclopropanamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1(c2ccc(Cl)cc2)CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H26ClNO2/c1-14(2)20(25)17-6-4-16(5-7-17)15(3)21(26)24-22(12-13-22)18-8-10-19(23)11-9-18/h4-11,14-15,20,25H,12-13H2,1-3H3,(H,24,26) INCHIAUX=ZOTBFWHCPPRUPO-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289463 SCANS=9180 56.05035 32725.619141 59.10799 3189.820068 62.1936 4042.570068 71.049942 50590.25 79.054718 14067.69043 84.810471 4412.609863 86.096802 5677.180176 90.482628 3773.149902 91.054863 28759.570312 92.54998 5306.850098 92.554832 4027.570068 93.070412 11195.950195 101.053467 3677.300049 105.07029 300052.5625 105.076233 3220.850098 107.049568 29680.949219 107.085716 13843.469727 115.054459 61971.03125 116.0625 75849.65625 117.057083 5041.620117 117.070152 27108.349609 119.085609 7032.919922 121.065231 9542.780273 122.060013 5959.939941 123.091972 7222.779785 129.102203 9227.959961 131.085434 9353.0 132.08075 12980.509766 133.065262 19767.140625 133.088638 25215.320312 133.100662 8048.859863 134.072678 259592.0625 135.080643 41366.761719 137.071396 5462.060059 143.060349 7542.609863 151.030899 64041.269531 153.033951 12584.730469 159.116547 31095.029297 160.11998 5148.689941 161.132172 6873.990234 162.066483 8518.730469 164.081314 4907.609863 168.027649 21816.369141 168.057404 3476923.25 168.087418 19131.560547 175.086731 7681.27002 176.106247 22089.240234 177.127319 892469.1875 212.237137 14392.929688 213.240265 17170.320312 218.128876 14230.629883 228.137634 4639.560059 232.14415 5449.009766 240.232437 8176.910156 248.174744 9588.410156 257.165039 7739.939941 274.099152 5568.359863 277.170837 5496.850098 287.211243 14638.25 304.233734 6217.810059 316.237244 6262.459961 317.246979 9659.410156 318.25589 4496.439941 349.29248 4592.330078 372.106201 6345.22998 372.175049 4857.220215 372.245148 18112.890625 372.300171 209406.0625 387.802032 3962.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016289465 PEPMASS=280.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-amino-1-propanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H25NO3/c1-11(2)15(19)14-7-5-13(6-8-14)12(3)16(20)17-9-4-10-18/h5-8,11-12,15,18-19H,4,9-10H2,1-3H3,(H,17,20) INCHIAUX=KRLMYPSINJHNSB-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289465 SCANS=9181 53.03207 22282.449219 53.039639 28643.75 55.055099 313695.71875 58.06604 1453949.75 62.903481 25936.960938 71.049942 426240.40625 71.306892 22747.080078 73.065552 181719.84375 74.024307 58747.398438 74.371483 24279.740234 76.076439 8221537.5 77.039497 42510.75 79.054901 133964.390625 81.070473 78636.929688 84.045151 55539.390625 85.502296 22898.550781 91.054802 814435.5 92.549973 87950.578125 93.070602 56489.230469 97.557808 25635.169922 103.054642 34870.980469 105.06002 37867.601562 105.064529 35032.289062 105.070297 2820962.5 107.0494 225202.515625 107.086014 133165.71875 115.054901 95726.15625 116.062767 39596.808594 117.063362 33452.101562 117.070168 2494542.25 119.077118 38500.570312 119.085823 1144716.0 119.094643 33111.171875 120.055923 24281.460938 121.065033 103951.40625 128.061539 28919.839844 129.070145 94328.617188 129.102814 45041.761719 130.077774 46675.480469 131.085571 553030.5 133.065292 45971.78125 133.101227 149280.359375 134.072693 2092811.75 135.08046 468902.8125 144.093445 157783.328125 145.064865 33984.210938 159.082001 63347.070312 159.089691 198146.46875 159.0952 186327.09375 159.116837 25746298.0 159.144485 167247.625 161.132385 293840.03125 161.411545 28322.900391 164.081406 34634.058594 177.12735 7021513.0 182.660721 28125.480469 187.112 92266.671875 188.143341 62540.660156 216.138718 47706.28125 244.16951 2159263.75 245.153473 1754645.625 262.180023 9340541.0 263.163422 36552.269531 293.864349 25861.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016289467 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-picolylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccnc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H24N2O2/c1-13(2)18(22)17-8-6-16(7-9-17)14(3)19(23)21-12-15-5-4-10-20-11-15/h4-11,13-14,18,22H,12H2,1-3H3,(H,21,23) INCHIAUX=FVOXNFSUWQNIJZ-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289467 SCANS=9182 51.023998 12844.5 53.182209 8627.910156 53.97892 8944.549805 54.034679 12439.620117 55.055161 102536.15625 61.80294 9787.240234 65.039421 121936.023438 67.459442 9561.370117 73.793617 80392.796875 77.039467 12688.480469 79.055092 19408.910156 80.050133 91436.53125 81.058167 14552.599609 81.070442 45743.089844 82.065643 32803.050781 90.109016 10741.540039 91.054779 372613.875 91.06044 23848.619141 92.050072 4223033.0 92.06189 20386.019531 92.550423 29588.949219 92.555298 12465.959961 93.052544 12004.05957 93.057747 244719.9375 93.063171 23933.580078 94.065804 29700.810547 94.554153 9967.290039 103.054466 22402.980469 105.070358 382923.15625 106.065514 22782.839844 107.060768 508388.59375 107.068077 10590.929688 107.08564 13376.269531 108.044792 36645.910156 108.068649 43284.21875 109.06089 41209.78125 109.076424 5937244.0 109.091911 43608.289062 109.096313 16224.25 110.060379 397272.28125 114.67617 11753.980469 115.05468 67524.703125 117.070183 2529004.25 118.065567 19250.660156 118.077972 28262.320312 119.060822 46079.269531 119.085793 1363654.875 120.081139 12625.480469 128.062866 20103.070312 129.070114 83139.710938 129.102417 33095.578125 130.077896 38323.210938 131.085587 580582.8125 132.093369 18800.580078 133.101227 126606.867188 134.072845 45541.851562 134.096909 13659.910156 135.055557 210349.71875 135.091782 65054.21875 136.063171 309369.71875 137.047226 75550.710938 138.994324 24053.480469 139.998108 20638.599609 143.085892 54901.109375 144.092865 94959.90625 145.065857 21351.220703 145.076065 375066.0625 145.100815 216729.28125 157.10202 72013.476562 158.109131 25890.990234 159.081024 40349.53125 159.089828 79300.796875 159.116837 10532570.0 159.138596 43728.28125 159.144394 69968.65625 160.120407 164790.828125 161.132172 162887.015625 162.09111 24541.570312 163.087112 18422.5 176.107086 33465.160156 177.127563 35044.25 180.08168 17407.070312 185.201492 16406.199219 188.144897 16283.44043 194.097336 31364.449219 196.05278 21226.990234 196.112198 50580.5 197.056015 27707.169922 198.970276 22371.189453 203.131119 18442.769531 208.112183 51382.460938 234.128464 97241.632812 235.136246 171617.265625 241.133133 276765.90625 244.170883 56579.351562 245.173035 255770.03125 248.142395 26920.980469 250.158752 761235.125 253.13298 51001.128906 260.143829 37037.261719 261.136383 64410.339844 262.14624 43549.480469 267.150574 21484.580078 269.127625 44541.691406 275.153229 35531.769531 277.139282 20612.400391 277.170044 516957.78125 280.156677 20188.509766 295.072113 49052.308594 295.091278 93853.039062 295.110931 301270.59375 295.124969 198999.828125 295.180389 40978644.0 295.235474 267262.15625 295.249329 315331.9375 295.269989 100204.429688 295.288513 47183.960938 295.31076 36539.359375 295.3255 21184.109375 296.182251 19139.960938 313.101959 17130.640625 313.187195 45960.988281 END IONS BEGIN IONS TITLE=CCMSLIB00016289469 PEPMASS=368.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-Pentylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCc1ccc(NC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1 INCHI=InChI=1S/C24H33NO2/c1-5-6-7-8-19-9-15-22(16-10-19)25-24(27)18(4)20-11-13-21(14-12-20)23(26)17(2)3/h9-18,23,26H,5-8H2,1-4H3,(H,25,27) INCHIAUX=PQXDPKAYWJIHOV-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289469 SCANS=9183 50.289299 35242.191406 55.052738 49670.570312 55.055161 625461.0 57.070782 68759.5 57.151569 43164.621094 57.286709 33367.03125 58.299911 43825.5 65.209923 39645.949219 68.349892 37133.519531 71.049889 118961.21875 71.086273 112592.742188 73.065613 1699348.125 73.069031 37394.921875 77.038857 42163.710938 78.718452 40179.96875 79.055107 236904.4375 87.560226 43093.300781 91.054817 576251.25 92.050018 237434.59375 92.550926 93055.578125 93.070297 81651.179688 94.059563 79391.921875 94.065697 3250099.0 94.071716 101806.21875 94.07476 61375.828125 103.054771 136945.015625 105.070343 8372994.5 106.065559 797488.1875 107.049507 143871.53125 107.085823 150383.078125 115.054314 91026.523438 117.070137 806960.8125 117.784416 47154.960938 119.085808 7443535.0 120.081482 83634.546875 131.085678 167205.671875 132.093124 123393.78125 133.065018 71280.367188 133.101257 828858.25 134.072678 735034.25 135.080368 179833.6875 141.718994 52055.28125 145.064499 95336.34375 148.075882 241402.328125 159.097076 55222.320312 159.103424 82890.367188 159.116867 2720786.75 161.132477 8477327.0 162.127533 1053225.625 163.135773 77697.046875 164.143387 5234196.5 177.127426 1757425.125 187.112198 217275.34375 190.123077 187082.6875 190.159332 220929.9375 199.831299 45661.128906 218.190903 183936.03125 220.510406 50348.269531 226.122345 963056.0 252.137909 144847.5 278.189972 101330.710938 280.170807 74839.773438 294.185089 790190.1875 296.200775 9701454.0 297.297852 50003.480469 308.200653 159613.140625 350.247681 10139079.0 368.258301 10150202.0 368.358337 79499.460938 368.407806 1591099.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289471 PEPMASS=332.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-Amino-4-fluorophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc(F)ccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22FNO3/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)21-16-10-15(20)8-9-17(16)22/h4-12,18,22-23H,1-3H3,(H,21,24) INCHIAUX=ADJPFMSIVWTVDE-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289471 SCANS=9184 51.024101 1943.430054 53.039471 2921.52002 55.052792 4363.700195 55.055199 47168.488281 58.997799 1608.089966 63.04987 1447.530029 65.039642 1658.719971 71.049957 7394.200195 73.06562 98421.960938 73.069817 3689.040039 74.527847 1621.949951 77.039749 2493.100098 78.537369 2737.370117 79.054939 11547.25 80.050369 3951.459961 81.070717 4658.930176 89.356697 1765.920044 91.054871 60676.460938 91.060516 3815.090088 92.54818 4943.279785 92.554367 9828.980469 94.149971 1712.77002 98.040283 4503.279785 103.054657 9114.049805 104.062332 2776.149902 104.476486 1825.02002 105.070374 500679.78125 106.656174 2001.170044 107.049568 6089.410156 108.044838 21627.650391 109.028419 4986.27002 110.040947 2700.629883 111.02462 3709.929932 113.903526 2144.300049 115.054413 9177.849609 117.070267 219037.734375 119.085869 502721.9375 121.065002 3319.790039 126.035263 44450.769531 126.204918 1708.380005 127.043449 4105.319824 128.036942 2903.189941 128.043259 3101.469971 128.050842 202636.09375 129.070221 8433.80957 130.078094 5083.560059 131.085724 42601.359375 132.093994 3411.25 133.065079 3598.679932 133.101364 49272.238281 134.07283 42745.148438 135.080765 9666.730469 136.695862 1910.459961 139.479492 1972.819946 140.050735 5293.700195 142.045456 2045.300049 144.093719 10337.629883 145.064789 13206.849609 146.879349 2348.840088 154.029724 33814.230469 154.066406 12792.459961 157.10112 3552.719971 159.08197 5702.379883 159.089981 11293.759766 159.116928 1609955.625 159.138718 4629.640137 159.144531 12298.889648 160.120193 5305.120117 161.132492 112370.742188 177.115051 1694.069946 177.127411 84105.046875 182.097626 46892.738281 187.111755 20034.380859 230.66803 6628.950195 256.113464 1939.670044 260.108246 81487.5 272.108429 15715.129883 286.123047 5246.569824 296.14447 3731.139893 314.080566 5956.959961 314.154968 968800.5 332.214844 5382.200195 354.533478 2357.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016289473 PEPMASS=349.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-Amino-4-fluorophenol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc(F)ccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22FNO3/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)21-16-10-15(20)8-9-17(16)22/h4-12,18,22-23H,1-3H3,(H,21,24) INCHIAUX=ADJPFMSIVWTVDE-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289473 SCANS=9185 54.06641 1428.660034 54.30888 1566.060059 54.796741 1495.51001 55.05521 12276.320312 68.622482 1388.109985 73.062424 1687.609985 73.06559 20380.289062 79.055 2047.829956 80.810013 1622.930054 91.054893 11934.709961 92.553719 6548.470215 105.07032 122651.25 108.044769 2483.570068 109.028473 2388.360107 109.945374 1572.109985 117.07016 46643.609375 117.078362 2445.399902 119.076973 3226.060059 119.085793 110429.65625 126.035019 7452.140137 127.086456 2928.030029 128.050812 49837.949219 131.085907 10922.669922 133.10144 9094.650391 134.072739 11122.040039 140.050797 2189.060059 144.093887 2027.300049 145.06517 3588.379883 145.098389 2735.139893 154.029633 6926.890137 154.066376 2750.209961 159.041687 4753.919922 159.089783 2229.300049 159.116852 440377.5625 161.132355 36349.03125 163.902496 1477.859985 167.634964 1565.660034 174.090424 2028.829956 177.127472 26569.480469 182.097702 11723.889648 187.111664 11319.429688 232.169632 5751.700195 241.460281 1917.180054 256.260834 1748.369995 260.108246 23219.869141 269.542389 2208.0 272.108643 5164.669922 281.295532 2509.649902 314.154816 589106.6875 332.164062 3485.530029 349.186737 13040.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016289475 PEPMASS=326.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-ethylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccccc1NC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H27NO2/c1-5-16-8-6-7-9-19(16)22-21(24)15(4)17-10-12-18(13-11-17)20(23)14(2)3/h6-15,20,23H,5H2,1-4H3,(H,22,24) INCHIAUX=OWKLYZBWTKHOCA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289475 SCANS=9186 54.474991 1373.02002 55.055241 9057.410156 58.06612 9743.25 59.6455 1233.099976 60.218769 1368.630005 69.071037 1258.869995 71.049583 1733.199951 73.065613 19747.830078 73.398018 1408.050049 79.055038 2386.159912 91.054657 3829.870117 91.076447 1427.969971 92.550423 8273.049805 93.057571 2977.48999 94.065712 28605.210938 105.070312 76986.296875 105.075996 966.76001 107.049797 2440.02002 107.085167 1992.040039 117.07016 6898.689941 119.085831 84685.289062 119.092239 1324.550049 119.094757 1883.430054 120.080811 3384.889893 122.096672 70560.007812 122.104012 1055.920044 125.459152 1433.089966 130.065262 6329.189941 131.085648 2104.409912 133.101273 8959.280273 134.072769 8840.599609 148.075592 6214.790039 150.192154 1589.02002 159.104065 1606.52002 159.116776 29687.339844 161.132446 82889.351562 176.141342 1782.359985 177.127518 23515.150391 184.073547 1559.050049 197.078552 1791.75 199.094818 3372.879883 214.106064 2088.810059 225.100815 1844.109985 226.104828 1781.329956 254.153839 108778.507812 281.303436 3767.550049 308.200623 110804.882812 309.296814 2563.77002 309.334351 102264.007812 309.371765 3103.709961 309.99704 3516.169922 326.027802 9627.419922 326.211273 81151.078125 326.360718 89722.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016289477 PEPMASS=394.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_N-methyl-N-[4-(trifluoromethyl)benzyl]amine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N(C)Cc1ccc(C(F)(F)F)cc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H26F3NO2/c1-14(2)20(27)18-9-7-17(8-10-18)15(3)21(28)26(4)13-16-5-11-19(12-6-16)22(23,24)25/h5-12,14-15,20,27H,13H2,1-4H3 INCHIAUX=BGVJPHHPIFDNRY-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289477 SCANS=9187 53.78236 22100.890625 54.363789 19698.990234 55.055149 283568.4375 66.103653 22971.960938 71.366669 22051.470703 73.065582 856023.4375 75.271927 24484.039062 76.694603 24381.580078 79.054657 30190.650391 86.694054 21766.890625 89.03981 24795.849609 91.054657 67600.0 92.552307 53848.660156 105.070351 2258683.0 105.076523 32705.050781 109.045227 279363.15625 115.47023 26265.269531 117.070267 300119.71875 118.077682 30827.009766 119.08577 75502.328125 128.675842 27327.460938 131.085602 60625.929688 133.101074 44099.128906 134.072617 125077.601562 135.080093 60110.980469 139.035706 32690.800781 141.051315 28753.509766 145.064606 57729.109375 145.101242 193344.734375 146.096268 50798.820312 150.661072 23777.720703 159.014175 107543.992188 159.020416 46717.738281 159.041641 15548699.0 159.068619 119415.617188 159.076584 36181.441406 159.116837 1345332.375 160.12471 254479.125 162.090576 28760.279297 165.050354 39633.261719 167.752182 23932.009766 177.127411 692704.5 185.057175 32989.238281 185.880554 25750.529297 187.112015 180698.34375 190.083755 719689.125 196.416824 24564.650391 200.068222 171115.75 210.524918 23994.380859 216.063049 207762.25 223.092239 46204.621094 243.097916 324841.03125 245.113525 97950.539062 254.134033 249195.546875 263.104126 208041.859375 271.092896 39902.628906 277.119446 54026.710938 308.17981 47842.851562 322.141235 4682513.5 324.164124 29434.330078 325.144287 29692.460938 334.141876 316094.1875 348.156036 32748.539062 376.188171 5773319.5 394.198944 4667493.5 394.253418 44226.761719 394.282867 95361.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016289479 PEPMASS=354.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H31NO2/c1-15(2)21(25)18-9-7-17(8-10-18)16(3)22(26)24-20-13-11-19(12-14-20)23(4,5)6/h7-16,21,25H,1-6H3,(H,24,26) INCHIAUX=CFYUVYSQKFIVBE-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289479 SCANS=9188 52.77636 14657.429688 55.055199 112809.34375 57.068352 17274.800781 57.070801 225515.296875 61.664829 15482.360352 63.54512 14195.179688 64.631416 15861.570312 73.06189 27902.279297 73.065628 379891.75 79.055023 25512.269531 90.018806 15842.719727 91.054901 52344.398438 92.217003 15186.240234 92.551376 87002.148438 94.065758 755207.875 94.071869 31327.25 105.070389 1062611.5 107.049561 20752.679688 115.054733 17409.419922 116.73568 15447.099609 117.070221 108819.75 117.077721 19421.25 119.077148 42326.261719 119.085838 1274645.625 119.092339 22038.189453 119.094673 28854.269531 120.08094 34355.648438 131.085938 20073.580078 133.101135 120420.046875 134.0728 88778.773438 135.079865 30255.289062 138.994415 27430.509766 148.112183 113529.539062 150.12796 60791.160156 159.040802 19743.810547 159.116882 584329.625 161.132553 1422095.125 161.143051 23193.650391 176.106216 19910.710938 177.127258 343709.53125 187.111526 28520.320312 190.676865 16103.099609 208.47612 17253.429688 226.122559 2006706.375 238.12233 29240.75 250.147385 18910.710938 280.169617 1822552.75 282.185425 299049.90625 298.145477 30680.080078 298.180206 1368080.125 298.21524 35881.789062 336.190765 39517.410156 336.232117 1238187.625 336.274963 30578.320312 354.089325 17458.480469 354.242615 2474958.5 354.289459 27145.380859 354.345276 114992.09375 354.385925 67531.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016289481 PEPMASS=305.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-aminothiazole (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1nccs1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H20N2O2S/c1-10(2)14(19)13-6-4-12(5-7-13)11(3)15(20)18-16-17-8-9-21-16/h4-11,14,19H,1-3H3,(H,17,18,20) INCHIAUX=NQAOEKCMGFCJSI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289481 SCANS=9189 51.947269 1168.97998 58.99588 1622.02002 71.050018 9227.519531 74.006737 1689.550049 78.058548 1979.890015 79.054871 1757.609985 90.977417 5692.220215 91.054871 5154.410156 92.553413 6173.810059 93.07061 2458.379883 98.987427 1592.670044 100.062271 3912.040039 101.003593 2465.0 101.017326 456241.90625 101.030724 2964.350098 101.066101 1627.48999 105.070297 45504.539062 107.049294 4204.680176 109.065163 2180.300049 117.07029 14214.05957 121.065247 2234.419922 126.996483 3511.810059 131.08551 7512.649902 134.062531 2257.159912 134.072723 44315.609375 135.080627 7694.580078 145.064987 25011.339844 147.116837 3002.310059 159.080795 3155.51001 159.116669 25729.050781 175.111893 6806.950195 177.111771 3558.060059 177.127441 143322.28125 177.143188 3413.580078 187.111786 249543.1875 228.310623 1532.150024 260.163635 11741.5 287.121124 126835.171875 305.073059 1884.410034 305.131683 39935.898438 305.165924 1553.060059 305.239624 10529.299805 313.832977 1556.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016289483 PEPMASS=304.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3,5-Diamino-1,2,4-triazole (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1n[nH]c(N)n1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C15H21N5O2/c1-8(2)12(21)11-6-4-10(5-7-11)9(3)13(22)17-15-18-14(16)19-20-15/h4-9,12,21H,1-3H3,(H4,16,17,18,19,20,22) INCHIAUX=GJCFOXGJWGBZSJ-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289483 SCANS=9190 54.65778 1980.420044 56.322601 2250.22998 58.038429 3286.01001 58.040878 38545.628906 59.176929 2042.099976 67.69986 2108.120117 71.049797 12263.679688 79.054657 3952.860107 83.035858 6252.689941 91.054932 6302.990234 92.55278 8958.129883 100.032959 3700.830078 100.044693 6332.390137 100.048553 18272.519531 100.051437 16706.929688 100.062248 2793700.0 100.07325 17124.179688 100.075829 20985.199219 100.087578 3722.850098 105.070236 69785.0625 106.047653 2672.909912 107.049744 6524.810059 107.882446 2408.070068 111.117302 3370.129883 117.069977 16953.800781 133.064423 2883.22998 134.072678 69075.132812 135.080704 11024.860352 143.11763 3344.709961 145.064789 16914.269531 152.040405 2407.540039 159.116333 4407.879883 164.03186 2285.870117 164.707397 2430.530029 177.114243 4137.259766 177.127289 255555.59375 177.143066 5427.549805 187.111664 135993.75 260.992065 3165.689941 286.16748 4872.810059 304.009583 5182.72998 304.139801 7725.589844 304.178986 5423.649902 304.230499 10232.919922 321.606506 3098.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016289485 PEPMASS=328.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-aminomethylphenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)16-10-8-15(9-11-16)14(3)20(24)21-12-17-6-4-5-7-18(17)22/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=AYPMYNCNXBCNFA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289485 SCANS=9191 53.039452 2951.120117 55.055111 7499.319824 57.370319 1425.810059 73.065613 20217.230469 77.039597 2663.389893 79.054863 19432.490234 91.054802 7511.740234 92.119942 1742.689941 92.552788 5760.310059 95.049629 15084.709961 98.362968 1641.390015 105.045563 3679.850098 105.070213 32029.449219 107.049553 862392.9375 107.0644 6218.680176 117.070236 25774.609375 119.08577 78183.242188 123.091904 22264.429688 124.075928 29322.349609 124.095123 9112.719727 129.069641 2767.75 129.102478 4169.049805 131.085907 6182.339844 133.064804 5157.629883 133.101379 11241.219727 134.072693 6509.259766 134.095734 4594.589844 135.080872 2182.800049 135.340012 1917.890015 145.064758 3379.560059 145.101181 5059.549805 147.06987 2102.459961 147.079559 8002.120117 150.091217 2678.800049 157.101257 5139.609863 159.116821 224130.53125 160.121338 2486.580078 161.096298 17989.310547 161.132416 41515.808594 161.145493 2821.120117 162.091263 10993.360352 171.115997 8496.830078 176.10704 11639.730469 177.127487 27857.660156 187.112289 6925.339844 188.143448 11107.459961 198.148682 1826.900024 200.871429 1815.5 204.138443 6649.819824 209.095932 5490.870117 211.111938 2425.179932 216.138046 3989.919922 223.111984 2450.199951 242.344406 1941.329956 244.152206 2257.060059 256.13324 45361.710938 261.137817 1843.209961 265.158447 23205.109375 283.23587 1789.569946 310.179932 455423.625 328.188538 95636.453125 328.666443 3709.52002 329.175781 2641.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016289487 PEPMASS=328.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-aminomethylphenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)16-10-8-15(9-11-16)14(3)20(24)21-12-17-6-4-5-7-18(17)22/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=AYPMYNCNXBCNFA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289487 SCANS=9192 50.818451 1441.680054 50.960609 1330.430054 52.734772 1365.599976 55.05529 6499.919922 58.066071 2562.379883 59.715981 1766.819946 64.043709 1633.140015 64.922821 1477.589966 69.034317 8987.200195 71.049942 3160.639893 73.065613 22799.550781 74.244324 1765.410034 77.039238 2136.97998 79.054993 16475.800781 86.06076 2050.179932 86.097076 15305.209961 88.076439 7193.009766 91.054962 8752.540039 92.553207 6416.319824 95.04985 8936.259766 98.060638 7826.240234 105.045357 3418.76001 105.070343 128183.570312 107.049583 367506.0 117.070297 37684.710938 119.077072 2389.77002 119.085831 98045.5625 124.076073 11991.69043 129.069855 1836.920044 129.102325 23055.869141 131.085846 7264.140137 133.064926 2351.800049 133.101028 9235.959961 134.072815 13409.509766 134.097 3473.51001 135.080627 4891.100098 136.29744 1990.969971 144.081268 7723.669922 145.064972 14314.259766 145.101654 2869.0 147.080704 2834.850098 150.091431 111243.296875 154.122513 29614.960938 154.134537 2156.550049 155.019165 1912.880005 159.116898 274496.5625 161.096069 5815.129883 161.132446 45254.050781 162.091385 120588.5625 171.116531 2989.97998 174.091415 3009.850098 175.086502 24094.169922 176.107025 4914.290039 177.127426 120519.507812 177.143478 3217.659912 179.34523 1813.089966 180.101959 5153.890137 186.127838 2364.840088 187.111786 41698.480469 188.143646 31162.949219 196.111862 2391.399902 204.138397 449221.28125 206.154587 3787.830078 210.149094 2347.379883 212.165207 4272.740234 216.138321 40607.078125 216.587738 1982.369995 222.148895 45332.929688 228.159332 5093.379883 234.693726 7144.529785 245.347092 1741.069946 257.222015 4575.970215 265.158722 17548.419922 292.227783 1839.660034 310.180115 71861.476562 328.204132 20672.189453 328.665985 10906.139648 342.424408 1791.930054 352.031189 1955.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016289489 PEPMASS=350.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-aminomethylphenol (known isomers: 2; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)16-10-8-15(9-11-16)14(3)20(24)21-12-17-6-4-5-7-18(17)22/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=AYPMYNCNXBCNFA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289489 SCANS=9193 53.98542 1290.939941 66.833267 1474.969971 66.930794 1294.420044 70.714203 1440.550049 74.097893 1476.76001 75.110909 1478.699951 78.679604 1576.930054 92.548813 3397.169922 92.555077 4683.169922 105.070534 1906.23999 120.080818 2221.620117 129.031265 3191.889893 130.232269 1513.27002 147.08017 1450.76001 148.112076 2010.02002 150.077499 12903.80957 159.11702 3466.090088 160.12001 4858.149902 162.035675 2113.620117 175.122589 1496.98999 188.114807 1777.98999 196.112259 4483.189941 201.065689 6503.0 223.123093 8629.709961 244.130722 48393.589844 248.266937 1533.48999 307.239197 2164.689941 315.44809 1542.23999 350.172211 350804.84375 350.222473 4556.740234 350.262451 4604.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016289491 PEPMASS=345.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-aminomethylphenol (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)16-10-8-15(9-11-16)14(3)20(24)21-12-17-6-4-5-7-18(17)22/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=AYPMYNCNXBCNFA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289491 SCANS=9194 53.039459 2024.349976 55.055061 6228.470215 56.688702 1766.609985 57.070839 2359.030029 63.839561 2201.01001 71.049828 2305.199951 73.065613 23781.609375 73.27346 1816.849976 74.136513 1839.410034 77.039543 3154.080078 79.054977 18937.050781 86.295753 4753.009766 89.666489 1866.040039 91.054863 6586.27002 92.552773 9089.629883 95.049812 12679.919922 100.062286 5099.609863 105.045097 4444.169922 105.070358 37856.53125 107.049583 981289.9375 107.064392 7523.540039 117.070297 27415.230469 119.085823 84013.398438 121.823036 1814.189941 124.075844 38065.789062 129.101883 3906.77002 131.085495 7406.709961 132.081558 2926.629883 132.329071 2335.699951 133.064728 3348.889893 133.101257 14228.950195 134.072601 5562.370117 134.096725 8834.209961 145.064407 2475.909912 145.101379 4722.649902 147.080444 9948.519531 150.091263 2865.179932 157.101089 5705.299805 159.041641 4223.279785 159.116898 288628.4375 160.124924 3654.72998 161.096039 25732.880859 161.132538 53189.390625 162.091278 14791.330078 171.116867 12156.959961 176.106949 12210.769531 177.127396 34746.410156 187.111923 14687.620117 188.143311 16383.889648 194.868011 2195.540039 195.08075 4553.890137 198.098145 3017.02002 204.138992 11190.769531 209.095871 6054.450195 210.103363 14973.709961 211.106323 27128.460938 212.115463 3151.679932 215.061356 2410.949951 216.063492 2359.870117 216.139008 7627.399902 223.092621 5671.299805 223.111725 3245.110107 237.111923 9872.30957 238.119095 33554.109375 239.125137 33594.371094 254.116806 3339.929932 256.133179 62723.171875 265.15863 29912.390625 277.19101 2834.459961 288.132233 3130.659912 290.146484 2589.909912 302.940247 2342.699951 303.154358 5608.370117 310.106354 6526.160156 310.180054 1114027.5 310.237915 5935.169922 310.252533 5788.740234 312.144379 10557.709961 313.140472 16828.789062 314.147461 13232.919922 315.141327 15416.669922 316.162079 3001.439941 317.171448 2816.27002 318.17923 5361.75 326.976135 2249.340088 327.155945 4900.27002 328.191223 284798.8125 329.1586 37273.789062 330.166656 23769.730469 343.174896 3758.280029 344.182068 17651.5 345.078247 5780.25 345.101501 14986.900391 345.189941 2669838.5 345.259857 15726.5 345.276917 19868.490234 345.302185 6519.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016289493 PEPMASS=290.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCC1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-12(2)17(20)16-8-6-15(7-9-16)13(3)18(21)19-11-10-14-4-5-14/h6-9,12-14,17,20H,4-5,10-11H2,1-3H3,(H,19,21) INCHIAUX=NHOISYADYMBMSM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289493 SCANS=9195 53.1208 69777.648438 55.053009 99358.5625 55.055149 876060.75 55.186069 85456.5625 62.318371 94008.296875 63.458359 87713.40625 69.070671 1663063.375 70.419167 84839.65625 71.04689 100657.3125 71.050011 1122372.875 73.061371 83774.46875 73.065613 3205339.75 79.054878 229796.078125 79.184937 89823.046875 86.097069 4076860.5 91.054939 678388.125 92.552513 173305.703125 93.070343 147618.296875 101.13343 98791.390625 105.070343 16899744.0 105.076012 224999.578125 107.049789 686162.125 107.085983 183443.625 109.233757 92067.523438 109.908043 91223.84375 117.07019 1634914.375 119.085823 8945484.0 119.094757 231965.546875 121.06501 147425.578125 131.085602 224494.765625 132.080978 113784.320312 133.064804 221004.578125 133.101227 1054756.125 134.062332 192306.75 134.072723 3716959.5 134.096329 1856667.25 135.080414 970978.375 140.16658 107633.632812 144.081039 570148.9375 144.810959 95125.523438 145.06488 1175790.375 145.100739 115017.921875 150.091431 5897872.0 159.116852 6551887.5 159.126923 143439.625 160.076065 161410.734375 161.132477 12443725.0 162.091309 9898860.0 176.106476 138859.109375 177.127396 34413252.0 187.111771 7003570.5 188.143356 646582.25 203.421539 104748.65625 204.138336 2173051.25 206.153824 411981.8125 216.137909 581931.125 218.132553 214080.359375 218.1539 4949303.5 230.153061 137119.15625 241.25943 88934.140625 272.200684 8471510.0 272.222778 197794.921875 290.211334 23517046.0 290.236847 318586.125 END IONS BEGIN IONS TITLE=CCMSLIB00016289495 PEPMASS=290.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCC1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-12(2)17(20)16-8-6-15(7-9-16)13(3)18(21)19-11-10-14-4-5-14/h6-9,12-14,17,20H,4-5,10-11H2,1-3H3,(H,19,21) INCHIAUX=NHOISYADYMBMSM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289495 SCANS=9196 51.216839 16603.839844 52.368759 17197.900391 54.537682 20187.029297 55.055168 212411.265625 63.519989 18183.769531 69.070763 577373.5 70.065804 25996.830078 71.05011 49311.191406 72.551826 22832.880859 73.065598 715309.1875 73.069008 16229.759766 73.069687 28389.210938 79.055122 29602.029297 84.081421 167556.859375 86.097122 1721209.875 91.054871 38924.140625 92.553688 54124.371094 93.659843 20371.699219 101.883957 22005.830078 105.060043 28953.189453 105.070358 2072964.125 107.049767 57267.460938 112.076103 4163208.5 112.112427 91842.28125 117.070038 108517.25 119.085854 399412.78125 119.386421 21461.359375 131.085526 21100.050781 133.101669 56644.761719 134.072906 167350.046875 134.096542 52106.070312 135.080368 57678.53125 140.107132 40088.550781 145.064911 30567.029297 147.024338 23152.5 150.091537 359215.75 159.116882 713264.75 161.132462 611546.8125 162.091202 275588.75 177.111389 29426.839844 177.127426 1391035.875 177.143311 54959.339844 187.111511 239780.78125 204.138672 91057.992188 218.153992 3937678.0 272.200836 4148093.5 272.262787 31244.890625 290.211426 11624570.0 290.236481 185586.4375 290.279114 80057.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016289497 PEPMASS=418.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(c1ccccc1)C(O)c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C27H31NO3/c1-18(2)25(29)23-16-14-20(15-17-23)19(3)27(31)28-24(21-10-6-4-7-11-21)26(30)22-12-8-5-9-13-22/h4-19,24-26,29-30H,1-3H3,(H,28,31) INCHIAUX=QYPNMENZKVVVGF-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289497 SCANS=9197 51.024139 1534.660034 52.177078 1601.280029 54.36256 1745.089966 55.173389 1734.51001 63.787319 1730.869995 67.566856 1862.819946 71.046944 1782.040039 71.050003 22152.910156 77.039848 5148.740234 79.054932 10022.179688 90.653358 1961.47998 91.054817 82471.242188 91.060463 4189.390137 92.550133 4437.870117 92.554817 2221.610107 93.070282 6343.060059 96.998009 2161.889893 103.055023 2610.810059 104.049911 16776.880859 105.033783 8877.990234 105.070328 165608.765625 107.049561 15088.830078 107.085983 6882.660156 117.070229 19645.259766 118.06543 69519.679688 119.085701 4039.070068 121.065041 3843.179932 123.092056 16973.089844 129.101974 2422.840088 131.085388 2213.26001 133.064667 5289.399902 133.101074 5140.75 134.072693 137829.15625 135.080566 28950.119141 148.550842 2158.790039 150.090836 3102.679932 159.11676 19244.300781 167.085739 3212.23999 177.094742 3071.939941 177.12738 460521.40625 178.077637 90690.453125 179.085464 189832.640625 196.074631 18552.330078 196.082352 16302.530273 196.112122 2690084.75 196.141541 14589.049805 196.149658 16513.609375 197.096039 8818.30957 204.138855 6851.290039 248.451736 2227.179932 365.458252 2572.909912 382.217255 3214.879883 400.227173 102638.976562 418.11496 4251.640137 418.256042 10767.450195 418.342499 26983.480469 444.506165 2312.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016289499 PEPMASS=418.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(c1ccccc1)C(O)c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C27H31NO3/c1-18(2)25(29)23-16-14-20(15-17-23)19(3)27(31)28-24(21-10-6-4-7-11-21)26(30)22-12-8-5-9-13-22/h4-19,24-26,29-30H,1-3H3,(H,28,31) INCHIAUX=QYPNMENZKVVVGF-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289499 SCANS=9198 70.80986 15119.089844 71.049896 241922.28125 73.065407 14533.080078 73.403183 16097.830078 79.055 92336.226562 91.050346 17541.300781 91.054787 772518.4375 91.059486 13713.530273 92.550888 76698.226562 93.070297 71375.40625 95.049492 25654.0 101.697304 15300.299805 103.054817 22253.869141 104.049698 156865.109375 104.054939 14935.110352 105.033737 96166.0 105.070282 1471548.0 105.076134 18438.759766 107.049797 123555.1875 107.08609 75483.976562 117.057762 28825.130859 117.070084 129387.773438 118.065399 631931.3125 119.085388 49305.679688 121.065132 51612.160156 125.493538 15165.290039 126.004532 14078.799805 133.064957 46464.128906 133.101044 56879.609375 134.072647 1192787.375 135.080444 236864.34375 150.09108 52875.75 159.116852 124002.09375 161.130814 15034.889648 162.092957 20467.060547 177.070984 21388.199219 177.127335 4534577.0 178.077591 844941.375 179.085449 1791382.125 194.096161 33875.050781 196.074966 185292.328125 196.082291 157771.125 196.112091 25952762.0 196.141205 136350.875 196.150208 170164.484375 196.181717 29371.080078 197.095673 37378.230469 204.138535 80694.867188 204.154724 16728.720703 222.150345 17266.759766 231.561737 22658.910156 266.292572 17296.929688 362.248047 17633.830078 382.215607 57643.789062 400.173187 32573.939453 400.226959 941151.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016289502 PEPMASS=312.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_p-toluidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(NC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1 INCHI=InChI=1S/C20H25NO2/c1-13(2)19(22)17-9-7-16(8-10-17)15(4)20(23)21-18-11-5-14(3)6-12-18/h5-13,15,19,22H,1-4H3,(H,21,23) INCHIAUX=KETQSLUKQPUQQE-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289502 SCANS=9199 55.055161 25457.830078 55.712372 1319.02002 64.507736 1488.660034 65.039429 1754.300049 67.251823 1687.880005 71.049843 4959.540039 71.33551 1768.569946 73.065613 67007.507812 79.054962 5258.02002 91.054901 15958.330078 92.550926 7601.379883 93.057907 15771.700195 93.070374 2016.01001 103.054642 3454.429932 105.070343 255600.671875 106.065559 22233.150391 107.049599 3878.76001 107.0858 3552.610107 108.081192 200907.890625 109.064873 2302.01001 109.101738 1869.969971 117.070221 26051.560547 119.085838 218471.109375 120.081429 1719.130005 131.085724 4823.140137 132.094025 1986.920044 133.064682 1763.859985 133.101273 19243.400391 134.060211 8038.799805 134.072678 23520.189453 134.096512 14638.969727 135.080948 5520.220215 159.103409 3748.209961 159.116898 87921.601562 161.132507 212692.703125 162.091476 5681.470215 162.127777 6596.589844 173.702377 1868.040039 177.115875 1043.650024 177.12738 51948.730469 187.112579 9057.139648 222.127991 8540.870117 240.138229 327502.8125 252.138412 6156.419922 277.216339 2412.409912 294.185242 297552.28125 296.684906 1807.349976 309.093933 1739.050049 311.986176 4815.259766 312.097076 3346.73999 312.195496 242757.609375 312.753204 3329.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016289504 PEPMASS=348.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-amino-4-chlorophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc(Cl)ccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H22ClNO3/c1-11(2)18(23)14-6-4-13(5-7-14)12(3)19(24)21-16-10-15(20)8-9-17(16)22/h4-12,18,22-23H,1-3H3,(H,21,24) INCHIAUX=FOJWUXREMXYSBH-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289504 SCANS=9200 52.332909 1415.160034 55.0527 3257.159912 55.055149 33505.441406 55.057671 3517.909912 57.070881 1756.52002 68.050369 1975.329956 71.049873 7718.569824 72.728813 1559.819946 73.061333 2048.290039 73.065567 75915.648438 73.06971 2107.169922 73.076576 1736.589966 79.054848 9589.5 81.070541 5959.850098 91.054848 55259.230469 92.548981 5177.350098 92.555008 3783.830078 93.070343 4684.310059 95.049583 3208.209961 99.346443 2220.340088 103.054527 3899.429932 105.07032 374242.8125 107.049438 4668.359863 107.086273 4245.069824 108.04464 3246.02002 109.052643 7969.359863 114.011063 7286.02002 115.054764 9229.419922 116.062683 3038.620117 117.070183 169765.78125 119.0858 378370.21875 121.064903 2784.459961 123.499207 1934.300049 124.056297 3804.459961 126.994438 2763.97998 127.035522 67233.5 129.070175 4075.139893 130.078049 3017.850098 131.085526 37871.21875 132.093399 2649.52002 133.065201 3633.870117 133.101212 40391.550781 134.072662 45688.601562 135.080597 8112.629883 141.040329 1759.189941 142.005554 40982.351562 143.012955 4187.529785 143.086121 2027.26001 144.021072 86430.007812 144.093735 5102.450195 145.064926 5692.640137 145.101395 3079.070068 157.101074 2066.449951 159.065353 2211.649902 159.08197 5425.060059 159.090012 10855.69043 159.116837 1470844.5 161.132431 81882.320312 162.0914 4654.870117 170.000443 18682.289062 170.036728 7103.660156 173.128571 3513.810059 175.086395 2651.870117 177.115051 1801.859985 177.127335 101934.710938 182.312393 1914.040039 187.111832 9390.339844 198.06781 15519.839844 202.41684 2264.52002 219.088913 2097.600098 231.096695 1716.180054 260.082672 2548.0 276.078705 25129.160156 276.118896 19235.529297 288.079041 8632.349609 294.463593 1944.359985 295.225647 3305.97998 302.094574 4071.969971 305.735748 2697.51001 312.117371 2173.810059 313.752594 2331.429932 314.250793 2520.080078 330.09549 9837.879883 330.125488 482263.78125 330.16391 31193.339844 348.18161 6986.290039 348.294891 12053.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289506 PEPMASS=319.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-amino-1-methylpiperidine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CCN(C)CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30N2O2/c1-13(2)18(22)16-7-5-15(6-8-16)14(3)19(23)20-17-9-11-21(4)12-10-17/h5-8,13-14,17-18,22H,9-12H2,1-4H3,(H,20,23) INCHIAUX=BDKOPWWFSTZZQJ-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289506 SCANS=9201 55.05521 656049.3125 56.050289 459565.53125 56.233181 95961.023438 62.25597 77855.257812 67.155434 110763.6875 70.065964 1866427.375 71.049828 912812.0 79.05497 198902.34375 79.808319 201715.453125 83.073357 105038.078125 91.054764 185034.734375 92.552887 299744.8125 93.070213 106213.703125 96.081306 1285614.375 98.096939 29527988.0 105.064659 61096.390625 105.070259 4782341.5 107.049507 460972.78125 107.08577 153383.75 113.107643 167149.53125 115.123337 3267180.0 117.070229 417378.9375 119.08551 162524.125 121.06517 229301.984375 133.101303 218744.859375 134.072662 3001459.0 135.080643 972253.6875 141.102158 2459128.25 142.365524 102315.84375 145.06514 165699.671875 159.116592 1023831.5 161.132431 416121.4375 171.485977 109478.257812 176.106689 194376.90625 177.127365 14555172.0 187.111542 2077958.125 214.629944 106355.898438 260.211731 114983.976562 262.179443 167528.296875 270.185547 790987.8125 287.210785 113723.171875 288.169373 130060.65625 288.195648 5198010.5 288.221252 69413.78125 301.227356 8639372.0 302.21051 148303.640625 319.15918 532790.125 319.237823 84937376.0 319.316559 575044.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016289508 PEPMASS=290.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cyclopentylamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-12(2)17(20)15-10-8-14(9-11-15)13(3)18(21)19-16-6-4-5-7-16/h8-13,16-17,20H,4-7H2,1-3H3,(H,19,21) INCHIAUX=PNANIFOASVEITA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289508 SCANS=9202 53.1208 69777.648438 55.053009 99358.5625 55.055149 876060.75 55.186069 85456.5625 62.318371 94008.296875 63.458359 87713.40625 69.070671 1663063.375 70.419167 84839.65625 71.04689 100657.3125 71.050011 1122372.875 73.061371 83774.46875 73.065613 3205339.75 79.054878 229796.078125 79.184937 89823.046875 86.097069 4076860.5 91.054939 678388.125 92.552513 173305.703125 93.070343 147618.296875 101.13343 98791.390625 105.070343 16899744.0 105.076012 224999.578125 107.049789 686162.125 107.085983 183443.625 109.233757 92067.523438 109.908043 91223.84375 117.07019 1634914.375 119.085823 8945484.0 119.094757 231965.546875 121.06501 147425.578125 131.085602 224494.765625 132.080978 113784.320312 133.064804 221004.578125 133.101227 1054756.125 134.062332 192306.75 134.072723 3716959.5 134.096329 1856667.25 135.080414 970978.375 140.16658 107633.632812 144.081039 570148.9375 144.810959 95125.523438 145.06488 1175790.375 145.100739 115017.921875 150.091431 5897872.0 159.116852 6551887.5 159.126923 143439.625 160.076065 161410.734375 161.132477 12443725.0 162.091309 9898860.0 176.106476 138859.109375 177.127396 34413252.0 187.111771 7003570.5 188.143356 646582.25 203.421539 104748.65625 204.138336 2173051.25 206.153824 411981.8125 216.137909 581931.125 218.132553 214080.359375 218.1539 4949303.5 230.153061 137119.15625 241.25943 88934.140625 272.200684 8471510.0 272.222778 197794.921875 290.211334 23517046.0 290.236847 318586.125 END IONS BEGIN IONS TITLE=CCMSLIB00016289510 PEPMASS=290.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cyclopentylamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-12(2)17(20)15-10-8-14(9-11-15)13(3)18(21)19-16-6-4-5-7-16/h8-13,16-17,20H,4-7H2,1-3H3,(H,19,21) INCHIAUX=PNANIFOASVEITA-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289510 SCANS=9203 51.216839 16603.839844 52.368759 17197.900391 54.537682 20187.029297 55.055168 212411.265625 63.519989 18183.769531 69.070763 577373.5 70.065804 25996.830078 71.05011 49311.191406 72.551826 22832.880859 73.065598 715309.1875 73.069008 16229.759766 73.069687 28389.210938 79.055122 29602.029297 84.081421 167556.859375 86.097122 1721209.875 91.054871 38924.140625 92.553688 54124.371094 93.659843 20371.699219 101.883957 22005.830078 105.060043 28953.189453 105.070358 2072964.125 107.049767 57267.460938 112.076103 4163208.5 112.112427 91842.28125 117.070038 108517.25 119.085854 399412.78125 119.386421 21461.359375 131.085526 21100.050781 133.101669 56644.761719 134.072906 167350.046875 134.096542 52106.070312 135.080368 57678.53125 140.107132 40088.550781 145.064911 30567.029297 147.024338 23152.5 150.091537 359215.75 159.116882 713264.75 161.132462 611546.8125 162.091202 275588.75 177.111389 29426.839844 177.127426 1391035.875 177.143311 54959.339844 187.111511 239780.78125 204.138672 91057.992188 218.153992 3937678.0 272.200836 4148093.5 272.262787 31244.890625 290.211426 11624570.0 290.236481 185586.4375 290.279114 80057.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016289512 PEPMASS=262.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Cyclopropylamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO2/c1-10(2)15(18)13-6-4-12(5-7-13)11(3)16(19)17-14-8-9-14/h4-7,10-11,14-15,18H,8-9H2,1-3H3,(H,17,19) INCHIAUX=WESLWTXBWYXBBB-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289512 SCANS=9204 53.766312 4649.830078 55.05513 25016.839844 58.06601 68334.546875 76.076447 349041.1875 76.080177 7144.890137 77.083092 5613.540039 79.600288 5464.669922 81.070236 8854.830078 81.844391 6448.419922 91.054817 73063.5625 92.552559 18285.990234 94.398453 6109.839844 103.188103 5898.540039 105.070152 51100.96875 115.054771 14638.860352 117.070129 229852.171875 117.078423 11550.740234 119.085907 18258.910156 130.078003 6601.0 131.08551 52482.550781 134.072952 7702.089844 135.080353 7098.200195 140.947342 6414.879883 144.093201 14760.419922 159.0896 10461.179688 159.116837 2045196.625 161.513336 6135.029785 162.090744 10505.509766 177.127457 204831.59375 187.111542 20874.380859 188.657669 5920.350098 190.122894 9545.540039 191.712738 6810.720215 226.124191 6260.029785 243.262024 6291.169922 244.169449 105001.296875 245.153488 80745.3125 251.939636 5780.529785 253.551544 5989.200195 262.179993 666510.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289514 PEPMASS=262.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Cyclopropylamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO2/c1-10(2)15(18)13-6-4-12(5-7-13)11(3)16(19)17-14-8-9-14/h4-7,10-11,14-15,18H,8-9H2,1-3H3,(H,17,19) INCHIAUX=WESLWTXBWYXBBB-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289514 SCANS=9205 53.900909 15147.620117 54.73785 14980.099609 55.05526 33778.78125 57.66317 14689.660156 58.06604 5176759.0 58.07198 26684.279297 58.257401 15233.389648 71.046753 14785.519531 71.049927 734182.375 73.065491 118694.773438 77.039177 29779.589844 79.055023 211572.40625 91.05481 340171.6875 92.062721 37415.289062 92.550339 37102.859375 93.070267 123672.476562 105.055779 27250.269531 105.064522 57583.820312 105.070297 4340956.0 107.049507 403673.1875 107.085869 152456.390625 115.054443 34729.53125 117.070084 401106.59375 119.085732 345825.40625 121.065102 153830.125 121.073143 24375.689453 133.064819 136006.171875 133.101318 155656.03125 134.072662 3440613.25 135.08049 696152.3125 143.888962 20550.660156 145.064835 65941.601562 149.132874 39460.109375 159.116714 471771.6875 161.132599 249521.421875 162.091156 32663.0 177.095352 121006.226562 177.101883 89048.242188 177.127365 14456181.0 177.153107 78606.09375 177.159424 89912.6875 187.111557 516442.65625 190.123001 64415.101562 219.871277 21055.589844 220.21788 17972.460938 244.169418 247439.515625 262.180023 636393.875 END IONS BEGIN IONS TITLE=CCMSLIB00016289516 PEPMASS=279.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Cyclopropylamine (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO2/c1-10(2)15(18)13-6-4-12(5-7-13)11(3)16(19)17-14-8-9-14/h4-7,10-11,14-15,18H,8-9H2,1-3H3,(H,17,19) INCHIAUX=WESLWTXBWYXBBB-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289516 SCANS=9206 55.055229 2690.530029 58.06604 319697.90625 58.06831 3673.540039 65.543793 1766.880005 71.049927 35020.871094 71.053551 3237.959961 73.065582 6439.359863 74.203819 1420.890015 75.528069 1548.959961 79.054947 8013.879883 86.09713 1956.189941 91.054642 11193.509766 92.549744 7264.580078 93.070633 4633.859863 103.06768 1540.930054 105.07029 211588.6875 106.029427 2907.570068 107.049553 20064.339844 107.085922 8049.330078 117.070267 17170.339844 117.268158 1614.969971 118.065353 1687.599976 119.0858 17900.130859 120.804527 1523.829956 121.065147 7658.810059 123.091927 7603.700195 124.095207 5149.629883 127.035103 2350.790039 129.102188 12195.339844 131.085587 2052.350098 133.06456 5474.970215 133.101212 9587.950195 133.339157 1536.459961 134.072662 150860.28125 135.055069 1554.73999 135.080399 35154.800781 145.06485 3656.080078 149.023209 6637.02002 159.092773 2986.530029 159.116791 19203.820312 161.132401 14061.19043 162.091827 2746.080078 163.086594 11662.05957 174.181137 1576.410034 175.086319 4480.810059 177.086105 2565.899902 177.12735 864016.0 177.153107 4320.410156 177.1595 7008.859863 179.086121 3394.070068 187.111588 46699.96875 190.122055 7787.580078 196.112656 7496.419922 208.144531 4737.740234 232.038574 2145.919922 244.16951 43794.429688 249.133545 2091.419922 262.180054 357253.84375 279.185638 20317.640625 279.211578 1678.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289518 PEPMASS=328.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_o-Anisidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(22)16-11-9-15(10-12-16)14(3)20(23)21-17-7-5-6-8-18(17)24-4/h5-14,19,22H,1-4H3,(H,21,23) INCHIAUX=CRRGRNPDFPPZQY-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289518 SCANS=9207 53.039452 2951.120117 55.055111 7499.319824 57.370319 1425.810059 73.065613 20217.230469 77.039597 2663.389893 79.054863 19432.490234 91.054802 7511.740234 92.119942 1742.689941 92.552788 5760.310059 95.049629 15084.709961 98.362968 1641.390015 105.045563 3679.850098 105.070213 32029.449219 107.049553 862392.9375 107.0644 6218.680176 117.070236 25774.609375 119.08577 78183.242188 123.091904 22264.429688 124.075928 29322.349609 124.095123 9112.719727 129.069641 2767.75 129.102478 4169.049805 131.085907 6182.339844 133.064804 5157.629883 133.101379 11241.219727 134.072693 6509.259766 134.095734 4594.589844 135.080872 2182.800049 135.340012 1917.890015 145.064758 3379.560059 145.101181 5059.549805 147.06987 2102.459961 147.079559 8002.120117 150.091217 2678.800049 157.101257 5139.609863 159.116821 224130.53125 160.121338 2486.580078 161.096298 17989.310547 161.132416 41515.808594 161.145493 2821.120117 162.091263 10993.360352 171.115997 8496.830078 176.10704 11639.730469 177.127487 27857.660156 187.112289 6925.339844 188.143448 11107.459961 198.148682 1826.900024 200.871429 1815.5 204.138443 6649.819824 209.095932 5490.870117 211.111938 2425.179932 216.138046 3989.919922 223.111984 2450.199951 242.344406 1941.329956 244.152206 2257.060059 256.13324 45361.710938 261.137817 1843.209961 265.158447 23205.109375 283.23587 1789.569946 310.179932 455423.625 328.188538 95636.453125 328.666443 3709.52002 329.175781 2641.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016289520 PEPMASS=328.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_o-Anisidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(22)16-11-9-15(10-12-16)14(3)20(23)21-17-7-5-6-8-18(17)24-4/h5-14,19,22H,1-4H3,(H,21,23) INCHIAUX=CRRGRNPDFPPZQY-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289520 SCANS=9208 50.818451 1441.680054 50.960609 1330.430054 52.734772 1365.599976 55.05529 6499.919922 58.066071 2562.379883 59.715981 1766.819946 64.043709 1633.140015 64.922821 1477.589966 69.034317 8987.200195 71.049942 3160.639893 73.065613 22799.550781 74.244324 1765.410034 77.039238 2136.97998 79.054993 16475.800781 86.06076 2050.179932 86.097076 15305.209961 88.076439 7193.009766 91.054962 8752.540039 92.553207 6416.319824 95.04985 8936.259766 98.060638 7826.240234 105.045357 3418.76001 105.070343 128183.570312 107.049583 367506.0 117.070297 37684.710938 119.077072 2389.77002 119.085831 98045.5625 124.076073 11991.69043 129.069855 1836.920044 129.102325 23055.869141 131.085846 7264.140137 133.064926 2351.800049 133.101028 9235.959961 134.072815 13409.509766 134.097 3473.51001 135.080627 4891.100098 136.29744 1990.969971 144.081268 7723.669922 145.064972 14314.259766 145.101654 2869.0 147.080704 2834.850098 150.091431 111243.296875 154.122513 29614.960938 154.134537 2156.550049 155.019165 1912.880005 159.116898 274496.5625 161.096069 5815.129883 161.132446 45254.050781 162.091385 120588.5625 171.116531 2989.97998 174.091415 3009.850098 175.086502 24094.169922 176.107025 4914.290039 177.127426 120519.507812 177.143478 3217.659912 179.34523 1813.089966 180.101959 5153.890137 186.127838 2364.840088 187.111786 41698.480469 188.143646 31162.949219 196.111862 2391.399902 204.138397 449221.28125 206.154587 3787.830078 210.149094 2347.379883 212.165207 4272.740234 216.138321 40607.078125 216.587738 1982.369995 222.148895 45332.929688 228.159332 5093.379883 234.693726 7144.529785 245.347092 1741.069946 257.222015 4575.970215 265.158722 17548.419922 292.227783 1839.660034 310.180115 71861.476562 328.204132 20672.189453 328.665985 10906.139648 342.424408 1791.930054 352.031189 1955.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016289522 PEPMASS=350.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_o-Anisidine (known isomers: 2; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(22)16-11-9-15(10-12-16)14(3)20(23)21-17-7-5-6-8-18(17)24-4/h5-14,19,22H,1-4H3,(H,21,23) INCHIAUX=CRRGRNPDFPPZQY-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289522 SCANS=9209 53.98542 1290.939941 66.833267 1474.969971 66.930794 1294.420044 70.714203 1440.550049 74.097893 1476.76001 75.110909 1478.699951 78.679604 1576.930054 92.548813 3397.169922 92.555077 4683.169922 105.070534 1906.23999 120.080818 2221.620117 129.031265 3191.889893 130.232269 1513.27002 147.08017 1450.76001 148.112076 2010.02002 150.077499 12903.80957 159.11702 3466.090088 160.12001 4858.149902 162.035675 2113.620117 175.122589 1496.98999 188.114807 1777.98999 196.112259 4483.189941 201.065689 6503.0 223.123093 8629.709961 244.130722 48393.589844 248.266937 1533.48999 307.239197 2164.689941 315.44809 1542.23999 350.172211 350804.84375 350.222473 4556.740234 350.262451 4604.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016289524 PEPMASS=345.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_o-Anisidine (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(22)16-11-9-15(10-12-16)14(3)20(23)21-17-7-5-6-8-18(17)24-4/h5-14,19,22H,1-4H3,(H,21,23) INCHIAUX=CRRGRNPDFPPZQY-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289524 SCANS=9210 53.039459 2024.349976 55.055061 6228.470215 56.688702 1766.609985 57.070839 2359.030029 63.839561 2201.01001 71.049828 2305.199951 73.065613 23781.609375 73.27346 1816.849976 74.136513 1839.410034 77.039543 3154.080078 79.054977 18937.050781 86.295753 4753.009766 89.666489 1866.040039 91.054863 6586.27002 92.552773 9089.629883 95.049812 12679.919922 100.062286 5099.609863 105.045097 4444.169922 105.070358 37856.53125 107.049583 981289.9375 107.064392 7523.540039 117.070297 27415.230469 119.085823 84013.398438 121.823036 1814.189941 124.075844 38065.789062 129.101883 3906.77002 131.085495 7406.709961 132.081558 2926.629883 132.329071 2335.699951 133.064728 3348.889893 133.101257 14228.950195 134.072601 5562.370117 134.096725 8834.209961 145.064407 2475.909912 145.101379 4722.649902 147.080444 9948.519531 150.091263 2865.179932 157.101089 5705.299805 159.041641 4223.279785 159.116898 288628.4375 160.124924 3654.72998 161.096039 25732.880859 161.132538 53189.390625 162.091278 14791.330078 171.116867 12156.959961 176.106949 12210.769531 177.127396 34746.410156 187.111923 14687.620117 188.143311 16383.889648 194.868011 2195.540039 195.08075 4553.890137 198.098145 3017.02002 204.138992 11190.769531 209.095871 6054.450195 210.103363 14973.709961 211.106323 27128.460938 212.115463 3151.679932 215.061356 2410.949951 216.063492 2359.870117 216.139008 7627.399902 223.092621 5671.299805 223.111725 3245.110107 237.111923 9872.30957 238.119095 33554.109375 239.125137 33594.371094 254.116806 3339.929932 256.133179 62723.171875 265.15863 29912.390625 277.19101 2834.459961 288.132233 3130.659912 290.146484 2589.909912 302.940247 2342.699951 303.154358 5608.370117 310.106354 6526.160156 310.180054 1114027.5 310.237915 5935.169922 310.252533 5788.740234 312.144379 10557.709961 313.140472 16828.789062 314.147461 13232.919922 315.141327 15416.669922 316.162079 3001.439941 317.171448 2816.27002 318.17923 5361.75 326.976135 2249.340088 327.155945 4900.27002 328.191223 284798.8125 329.1586 37273.789062 330.166656 23769.730469 343.174896 3758.280029 344.182068 17651.5 345.078247 5780.25 345.101501 14986.900391 345.189941 2669838.5 345.259857 15726.5 345.276917 19868.490234 345.302185 6519.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016289526 PEPMASS=354.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1ccccc1C(C)(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H31NO2/c1-15(2)21(25)18-13-11-17(12-14-18)16(3)22(26)24-20-10-8-7-9-19(20)23(4,5)6/h7-16,21,25H,1-6H3,(H,24,26) INCHIAUX=GEOUNTJKMRJWLM-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289526 SCANS=9211 52.77636 14657.429688 55.055199 112809.34375 57.068352 17274.800781 57.070801 225515.296875 61.664829 15482.360352 63.54512 14195.179688 64.631416 15861.570312 73.06189 27902.279297 73.065628 379891.75 79.055023 25512.269531 90.018806 15842.719727 91.054901 52344.398438 92.217003 15186.240234 92.551376 87002.148438 94.065758 755207.875 94.071869 31327.25 105.070389 1062611.5 107.049561 20752.679688 115.054733 17409.419922 116.73568 15447.099609 117.070221 108819.75 117.077721 19421.25 119.077148 42326.261719 119.085838 1274645.625 119.092339 22038.189453 119.094673 28854.269531 120.08094 34355.648438 131.085938 20073.580078 133.101135 120420.046875 134.0728 88778.773438 135.079865 30255.289062 138.994415 27430.509766 148.112183 113529.539062 150.12796 60791.160156 159.040802 19743.810547 159.116882 584329.625 161.132553 1422095.125 161.143051 23193.650391 176.106216 19910.710938 177.127258 343709.53125 187.111526 28520.320312 190.676865 16103.099609 208.47612 17253.429688 226.122559 2006706.375 238.12233 29240.75 250.147385 18910.710938 280.169617 1822552.75 282.185425 299049.90625 298.145477 30680.080078 298.180206 1368080.125 298.21524 35881.789062 336.190765 39517.410156 336.232117 1238187.625 336.274963 30578.320312 354.089325 17458.480469 354.242615 2474958.5 354.289459 27145.380859 354.345276 114992.09375 354.385925 67531.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016289528 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_(1R,2R)-2-Aminocyclopentanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H]1CCC[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-11(2)17(21)14-9-7-13(8-10-14)12(3)18(22)19-15-5-4-6-16(15)20/h7-12,15-17,20-21H,4-6H2,1-3H3,(H,19,22)/t12?,15-,16-,17?/m1/s1 INCHIAUX=DYFRYQXFFLLCMT-UNXMRWRESA-N PUBMED=OH_IBU_new_amine.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289528 SCANS=9212 52.22945 82030.046875 55.055149 182077.46875 55.269951 64094.949219 66.463226 78576.289062 67.051613 116215.898438 67.055077 1630463.0 71.049911 698317.5 73.065498 311964.1875 73.629547 73981.523438 78.539719 81729.078125 79.055023 132483.515625 81.948463 68037.203125 84.081451 28053092.0 84.091751 154753.453125 85.981567 83910.476562 91.054749 549778.375 92.548882 333291.46875 92.555389 260584.34375 100.062668 166375.40625 102.091827 3439399.25 102.098808 101788.976562 105.07032 5890119.0 107.049583 355707.3125 107.085953 143512.75 117.070236 1562974.25 119.077042 127967.070312 119.085808 4715485.5 121.065109 105301.726562 131.085815 207950.640625 133.101532 470244.0 134.072693 2902419.75 135.080566 636758.75 150.091415 2400919.0 150.103149 152648.359375 159.116852 12859172.0 161.132477 3044921.5 162.091324 824119.5 176.106949 124258.367188 177.12738 10850861.0 180.101578 80585.273438 204.138321 7029011.5 216.138443 172352.375 222.148788 474360.8125 270.185059 13478578.0 271.16861 201758.484375 288.195618 24209506.0 288.221191 346461.5 306.205597 757242.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016289530 PEPMASS=340.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-propylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCc1ccc(NC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1 INCHI=InChI=1S/C22H29NO2/c1-5-6-17-7-13-20(14-8-17)23-22(25)16(4)18-9-11-19(12-10-18)21(24)15(2)3/h7-16,21,24H,5-6H2,1-4H3,(H,23,25) INCHIAUX=DHAQATGROIKQJT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289530 SCANS=9213 53.42506 5745.890137 55.05278 10763.280273 55.05518 146773.53125 57.07077 9551.860352 64.002419 9352.879883 71.049767 30269.609375 73.065613 374918.28125 79.055023 56043.539062 80.440338 9332.910156 91.054787 85478.4375 92.05011 45561.550781 92.5494 30508.140625 92.555702 15171.950195 93.057968 13583.509766 93.070602 11133.959961 94.059502 17691.0 94.065697 667373.8125 95.049797 16355.419922 97.484413 7667.669922 103.054764 20835.230469 105.070312 1757679.375 106.065491 17991.449219 107.049652 10585.469727 107.085762 24053.710938 115.054413 8850.669922 117.070183 169285.125 119.085823 1506487.625 120.081078 26523.210938 121.064491 15913.69043 124.941528 8848.400391 130.065201 10066.830078 131.085556 31005.390625 132.09343 16860.960938 133.064667 15420.129883 133.101303 177029.828125 134.072784 176199.9375 134.096497 410484.65625 134.106995 9883.75 135.080261 40888.75 136.112122 1245168.875 145.065063 15267.549805 145.101181 8907.179688 145.928574 9119.879883 148.075806 51478.140625 155.620758 9077.360352 159.116913 617792.9375 161.132477 1642693.0 162.090973 59841.640625 162.127609 77416.40625 166.124573 8698.900391 177.111588 10245.799805 177.12735 364715.875 179.990494 8383.620117 187.11232 63826.269531 190.159119 54844.058594 192.763168 9330.280273 226.122223 69511.992188 250.159866 32526.880859 256.2836 10866.080078 268.169525 2234790.25 280.16922 76069.453125 322.21637 2180663.0 339.993561 19839.869141 340.14151 25725.240234 340.227051 1933748.5 340.295929 33392.921875 340.313843 17413.230469 340.337891 131374.625 END IONS BEGIN IONS TITLE=CCMSLIB00016289532 PEPMASS=328.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccc(O)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)17-9-7-16(8-10-17)14(3)20(24)21-12-15-5-4-6-18(22)11-15/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=IXILDBFKQREGDT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289532 SCANS=9214 53.039452 2951.120117 55.055111 7499.319824 57.370319 1425.810059 73.065613 20217.230469 77.039597 2663.389893 79.054863 19432.490234 91.054802 7511.740234 92.119942 1742.689941 92.552788 5760.310059 95.049629 15084.709961 98.362968 1641.390015 105.045563 3679.850098 105.070213 32029.449219 107.049553 862392.9375 107.0644 6218.680176 117.070236 25774.609375 119.08577 78183.242188 123.091904 22264.429688 124.075928 29322.349609 124.095123 9112.719727 129.069641 2767.75 129.102478 4169.049805 131.085907 6182.339844 133.064804 5157.629883 133.101379 11241.219727 134.072693 6509.259766 134.095734 4594.589844 135.080872 2182.800049 135.340012 1917.890015 145.064758 3379.560059 145.101181 5059.549805 147.06987 2102.459961 147.079559 8002.120117 150.091217 2678.800049 157.101257 5139.609863 159.116821 224130.53125 160.121338 2486.580078 161.096298 17989.310547 161.132416 41515.808594 161.145493 2821.120117 162.091263 10993.360352 171.115997 8496.830078 176.10704 11639.730469 177.127487 27857.660156 187.112289 6925.339844 188.143448 11107.459961 198.148682 1826.900024 200.871429 1815.5 204.138443 6649.819824 209.095932 5490.870117 211.111938 2425.179932 216.138046 3989.919922 223.111984 2450.199951 242.344406 1941.329956 244.152206 2257.060059 256.13324 45361.710938 261.137817 1843.209961 265.158447 23205.109375 283.23587 1789.569946 310.179932 455423.625 328.188538 95636.453125 328.666443 3709.52002 329.175781 2641.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016289534 PEPMASS=328.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccc(O)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)17-9-7-16(8-10-17)14(3)20(24)21-12-15-5-4-6-18(22)11-15/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=IXILDBFKQREGDT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289534 SCANS=9215 50.818451 1441.680054 50.960609 1330.430054 52.734772 1365.599976 55.05529 6499.919922 58.066071 2562.379883 59.715981 1766.819946 64.043709 1633.140015 64.922821 1477.589966 69.034317 8987.200195 71.049942 3160.639893 73.065613 22799.550781 74.244324 1765.410034 77.039238 2136.97998 79.054993 16475.800781 86.06076 2050.179932 86.097076 15305.209961 88.076439 7193.009766 91.054962 8752.540039 92.553207 6416.319824 95.04985 8936.259766 98.060638 7826.240234 105.045357 3418.76001 105.070343 128183.570312 107.049583 367506.0 117.070297 37684.710938 119.077072 2389.77002 119.085831 98045.5625 124.076073 11991.69043 129.069855 1836.920044 129.102325 23055.869141 131.085846 7264.140137 133.064926 2351.800049 133.101028 9235.959961 134.072815 13409.509766 134.097 3473.51001 135.080627 4891.100098 136.29744 1990.969971 144.081268 7723.669922 145.064972 14314.259766 145.101654 2869.0 147.080704 2834.850098 150.091431 111243.296875 154.122513 29614.960938 154.134537 2156.550049 155.019165 1912.880005 159.116898 274496.5625 161.096069 5815.129883 161.132446 45254.050781 162.091385 120588.5625 171.116531 2989.97998 174.091415 3009.850098 175.086502 24094.169922 176.107025 4914.290039 177.127426 120519.507812 177.143478 3217.659912 179.34523 1813.089966 180.101959 5153.890137 186.127838 2364.840088 187.111786 41698.480469 188.143646 31162.949219 196.111862 2391.399902 204.138397 449221.28125 206.154587 3787.830078 210.149094 2347.379883 212.165207 4272.740234 216.138321 40607.078125 216.587738 1982.369995 222.148895 45332.929688 228.159332 5093.379883 234.693726 7144.529785 245.347092 1741.069946 257.222015 4575.970215 265.158722 17548.419922 292.227783 1839.660034 310.180115 71861.476562 328.204132 20672.189453 328.665985 10906.139648 342.424408 1791.930054 352.031189 1955.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016289536 PEPMASS=350.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccc(O)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)17-9-7-16(8-10-17)14(3)20(24)21-12-15-5-4-6-18(22)11-15/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=IXILDBFKQREGDT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289536 SCANS=9216 53.98542 1290.939941 66.833267 1474.969971 66.930794 1294.420044 70.714203 1440.550049 74.097893 1476.76001 75.110909 1478.699951 78.679604 1576.930054 92.548813 3397.169922 92.555077 4683.169922 105.070534 1906.23999 120.080818 2221.620117 129.031265 3191.889893 130.232269 1513.27002 147.08017 1450.76001 148.112076 2010.02002 150.077499 12903.80957 159.11702 3466.090088 160.12001 4858.149902 162.035675 2113.620117 175.122589 1496.98999 188.114807 1777.98999 196.112259 4483.189941 201.065689 6503.0 223.123093 8629.709961 244.130722 48393.589844 248.266937 1533.48999 307.239197 2164.689941 315.44809 1542.23999 350.172211 350804.84375 350.222473 4556.740234 350.262451 4604.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016289538 PEPMASS=345.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccc(O)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H25NO3/c1-13(2)19(23)17-9-7-16(8-10-17)14(3)20(24)21-12-15-5-4-6-18(22)11-15/h4-11,13-14,19,22-23H,12H2,1-3H3,(H,21,24) INCHIAUX=IXILDBFKQREGDT-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289538 SCANS=9217 53.039459 2024.349976 55.055061 6228.470215 56.688702 1766.609985 57.070839 2359.030029 63.839561 2201.01001 71.049828 2305.199951 73.065613 23781.609375 73.27346 1816.849976 74.136513 1839.410034 77.039543 3154.080078 79.054977 18937.050781 86.295753 4753.009766 89.666489 1866.040039 91.054863 6586.27002 92.552773 9089.629883 95.049812 12679.919922 100.062286 5099.609863 105.045097 4444.169922 105.070358 37856.53125 107.049583 981289.9375 107.064392 7523.540039 117.070297 27415.230469 119.085823 84013.398438 121.823036 1814.189941 124.075844 38065.789062 129.101883 3906.77002 131.085495 7406.709961 132.081558 2926.629883 132.329071 2335.699951 133.064728 3348.889893 133.101257 14228.950195 134.072601 5562.370117 134.096725 8834.209961 145.064407 2475.909912 145.101379 4722.649902 147.080444 9948.519531 150.091263 2865.179932 157.101089 5705.299805 159.041641 4223.279785 159.116898 288628.4375 160.124924 3654.72998 161.096039 25732.880859 161.132538 53189.390625 162.091278 14791.330078 171.116867 12156.959961 176.106949 12210.769531 177.127396 34746.410156 187.111923 14687.620117 188.143311 16383.889648 194.868011 2195.540039 195.08075 4553.890137 198.098145 3017.02002 204.138992 11190.769531 209.095871 6054.450195 210.103363 14973.709961 211.106323 27128.460938 212.115463 3151.679932 215.061356 2410.949951 216.063492 2359.870117 216.139008 7627.399902 223.092621 5671.299805 223.111725 3245.110107 237.111923 9872.30957 238.119095 33554.109375 239.125137 33594.371094 254.116806 3339.929932 256.133179 62723.171875 265.15863 29912.390625 277.19101 2834.459961 288.132233 3130.659912 290.146484 2589.909912 302.940247 2342.699951 303.154358 5608.370117 310.106354 6526.160156 310.180054 1114027.5 310.237915 5935.169922 310.252533 5788.740234 312.144379 10557.709961 313.140472 16828.789062 314.147461 13232.919922 315.141327 15416.669922 316.162079 3001.439941 317.171448 2816.27002 318.17923 5361.75 326.976135 2249.340088 327.155945 4900.27002 328.191223 284798.8125 329.1586 37273.789062 330.166656 23769.730469 343.174896 3758.280029 344.182068 17651.5 345.078247 5780.25 345.101501 14986.900391 345.189941 2669838.5 345.259857 15726.5 345.276917 19868.490234 345.302185 6519.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016289540 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_pivalamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C(C)(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-11(2)15(20)14-9-7-13(8-10-14)12(3)16(21)19-17(22)18(4,5)6/h7-12,15,20H,1-6H3,(H,19,21,22) INCHIAUX=VAOMQEKMTZIUOI-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289540 SCANS=9218 52.22945 82030.046875 55.055149 182077.46875 55.269951 64094.949219 66.463226 78576.289062 67.051613 116215.898438 67.055077 1630463.0 71.049911 698317.5 73.065498 311964.1875 73.629547 73981.523438 78.539719 81729.078125 79.055023 132483.515625 81.948463 68037.203125 84.081451 28053092.0 84.091751 154753.453125 85.981567 83910.476562 91.054749 549778.375 92.548882 333291.46875 92.555389 260584.34375 100.062668 166375.40625 102.091827 3439399.25 102.098808 101788.976562 105.07032 5890119.0 107.049583 355707.3125 107.085953 143512.75 117.070236 1562974.25 119.077042 127967.070312 119.085808 4715485.5 121.065109 105301.726562 131.085815 207950.640625 133.101532 470244.0 134.072693 2902419.75 135.080566 636758.75 150.091415 2400919.0 150.103149 152648.359375 159.116852 12859172.0 161.132477 3044921.5 162.091324 824119.5 176.106949 124258.367188 177.12738 10850861.0 180.101578 80585.273438 204.138321 7029011.5 216.138443 172352.375 222.148788 474360.8125 270.185059 13478578.0 271.16861 201758.484375 288.195618 24209506.0 288.221191 346461.5 306.205597 757242.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016289542 PEPMASS=290.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_piperidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-13(2)17(20)16-9-7-15(8-10-16)14(3)18(21)19-11-5-4-6-12-19/h7-10,13-14,17,20H,4-6,11-12H2,1-3H3 INCHIAUX=ZMMHAAZSFXALTJ-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289542 SCANS=9219 53.1208 69777.648438 55.053009 99358.5625 55.055149 876060.75 55.186069 85456.5625 62.318371 94008.296875 63.458359 87713.40625 69.070671 1663063.375 70.419167 84839.65625 71.04689 100657.3125 71.050011 1122372.875 73.061371 83774.46875 73.065613 3205339.75 79.054878 229796.078125 79.184937 89823.046875 86.097069 4076860.5 91.054939 678388.125 92.552513 173305.703125 93.070343 147618.296875 101.13343 98791.390625 105.070343 16899744.0 105.076012 224999.578125 107.049789 686162.125 107.085983 183443.625 109.233757 92067.523438 109.908043 91223.84375 117.07019 1634914.375 119.085823 8945484.0 119.094757 231965.546875 121.06501 147425.578125 131.085602 224494.765625 132.080978 113784.320312 133.064804 221004.578125 133.101227 1054756.125 134.062332 192306.75 134.072723 3716959.5 134.096329 1856667.25 135.080414 970978.375 140.16658 107633.632812 144.081039 570148.9375 144.810959 95125.523438 145.06488 1175790.375 145.100739 115017.921875 150.091431 5897872.0 159.116852 6551887.5 159.126923 143439.625 160.076065 161410.734375 161.132477 12443725.0 162.091309 9898860.0 176.106476 138859.109375 177.127396 34413252.0 187.111771 7003570.5 188.143356 646582.25 203.421539 104748.65625 204.138336 2173051.25 206.153824 411981.8125 216.137909 581931.125 218.132553 214080.359375 218.1539 4949303.5 230.153061 137119.15625 241.25943 88934.140625 272.200684 8471510.0 272.222778 197794.921875 290.211334 23517046.0 290.236847 318586.125 END IONS BEGIN IONS TITLE=CCMSLIB00016289544 PEPMASS=290.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_piperidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO2/c1-13(2)17(20)16-9-7-15(8-10-16)14(3)18(21)19-11-5-4-6-12-19/h7-10,13-14,17,20H,4-6,11-12H2,1-3H3 INCHIAUX=ZMMHAAZSFXALTJ-UHFFFAOYSA-N PUBMED=OH_IBU_new_amine.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289544 SCANS=9220 51.216839 16603.839844 52.368759 17197.900391 54.537682 20187.029297 55.055168 212411.265625 63.519989 18183.769531 69.070763 577373.5 70.065804 25996.830078 71.05011 49311.191406 72.551826 22832.880859 73.065598 715309.1875 73.069008 16229.759766 73.069687 28389.210938 79.055122 29602.029297 84.081421 167556.859375 86.097122 1721209.875 91.054871 38924.140625 92.553688 54124.371094 93.659843 20371.699219 101.883957 22005.830078 105.060043 28953.189453 105.070358 2072964.125 107.049767 57267.460938 112.076103 4163208.5 112.112427 91842.28125 117.070038 108517.25 119.085854 399412.78125 119.386421 21461.359375 131.085526 21100.050781 133.101669 56644.761719 134.072906 167350.046875 134.096542 52106.070312 135.080368 57678.53125 140.107132 40088.550781 145.064911 30567.029297 147.024338 23152.5 150.091537 359215.75 159.116882 713264.75 161.132462 611546.8125 162.091202 275588.75 177.111389 29426.839844 177.127426 1391035.875 177.143311 54959.339844 187.111511 239780.78125 204.138672 91057.992188 218.153992 3937678.0 272.200836 4148093.5 272.262787 31244.890625 290.211426 11624570.0 290.236481 185586.4375 290.279114 80057.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016289546 PEPMASS=307.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(N)=O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H26N2O3/c1-11(2)16(21)14-8-6-13(7-9-14)12(3)17(22)19-10-4-5-15(18)20/h6-9,11-12,16,21H,4-5,10H2,1-3H3,(H2,18,20)(H,19,22) INCHIAUX=OVWWYLFRVLDKLN-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289546 SCANS=9221 50.55619 11721.030273 55.055069 120706.21875 56.511799 14926.780273 58.06601 23730.099609 64.541267 15805.480469 65.544144 21576.109375 69.034187 24601.849609 71.049896 231790.921875 73.065529 22828.169922 79.055023 50346.921875 81.070107 37292.949219 85.076668 1316831.5 86.060677 9976084.0 86.071564 53136.550781 86.074577 17443.810547 86.096931 101597.046875 91.054779 478274.03125 92.553543 54547.429688 93.070549 34197.96875 103.054649 23508.900391 103.087013 414702.25 103.123161 15051.099609 105.070297 1396284.5 107.049637 130228.320312 107.085693 53161.679688 115.054337 84348.820312 117.07016 2255949.0 119.085747 82006.148438 121.06501 28642.109375 128.062683 26346.279297 129.069641 58985.769531 129.102539 26063.609375 130.049988 44020.890625 130.077896 48154.960938 131.085602 466301.96875 133.065292 27539.400391 133.101166 33478.421875 134.063705 17098.359375 134.072632 865158.5 135.080475 208181.78125 144.093338 105179.539062 145.064774 126333.34375 157.10083 27066.25 159.081482 61743.351562 159.089554 161596.078125 159.095093 147154.90625 159.116821 21184162.0 159.138733 87289.40625 159.144333 128765.640625 159.152283 51485.648438 161.13208 27563.390625 162.09108 95888.296875 177.127335 4986736.5 187.11174 861060.625 190.122559 43321.601562 204.102173 20192.369141 204.138214 19265.449219 206.154114 19947.019531 219.125748 21024.560547 244.16951 151887.59375 246.18425 19996.119141 262.179962 5169047.0 271.184265 15553.400391 272.164215 386345.09375 289.19104 1012528.5 289.226715 97224.21875 307.197571 57117.371094 307.237732 2277731.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289548 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-aminobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO4/c1-11(2)16(21)14-8-6-13(7-9-14)12(3)17(22)18-10-4-5-15(19)20/h6-9,11-12,16,21H,4-5,10H2,1-3H3,(H,18,22)(H,19,20) INCHIAUX=YWNQWOCGZITFBQ-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289548 SCANS=9222 55.055092 170772.8125 69.034241 116052.492188 71.049942 240232.828125 73.065529 75477.40625 77.039421 14061.75 79.055107 79180.109375 81.070534 48196.199219 84.0448 10971.339844 86.060707 6321178.5 86.071342 33812.199219 87.039192 12332.530273 87.044701 794761.1875 87.050179 27061.849609 91.054787 493471.9375 92.551949 117161.578125 93.070343 41502.890625 99.128677 12694.759766 100.105476 12540.700195 103.054626 40206.898438 104.071068 2465405.0 105.03743 181096.046875 105.060043 18621.990234 105.070328 1476782.375 106.073837 17428.890625 107.0495 130928.28125 107.085876 54384.808594 112.039726 21386.570312 115.054543 86554.648438 116.062889 14911.879883 117.070221 1986237.0 119.085808 267465.4375 121.064819 45121.828125 122.063751 128249.867188 128.061966 32061.769531 129.070145 53563.339844 130.050171 114778.796875 130.077667 56663.261719 131.077484 8240.679688 131.085602 430173.125 133.064896 15525.25 133.101028 66302.890625 134.072693 1089928.625 135.080444 184753.25 135.760864 13907.0 144.093216 131248.328125 145.06488 137135.734375 157.100998 19403.929688 159.08136 52471.410156 159.089355 118371.148438 159.094894 76653.976562 159.116882 18328642.0 159.138 122882.453125 159.144257 125353.070312 159.159973 29751.359375 160.120316 49197.960938 161.132263 41020.511719 177.12738 4078845.0 178.130859 160559.140625 187.111832 476343.4375 188.115097 33633.398438 188.143555 38341.539062 217.096481 15800.160156 244.169571 1224116.5 262.179474 74109.453125 263.183563 551743.5625 272.165436 23208.660156 280.867279 13319.900391 290.174957 1550486.0 290.19989 23402.990234 290.208588 23583.539062 308.167755 35651.238281 308.240875 278174.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016289550 PEPMASS=381.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_serotonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H28N2O3/c1-14(2)22(27)17-6-4-16(5-7-17)15(3)23(28)24-11-10-18-13-25-21-9-8-19(26)12-20(18)21/h4-9,12-15,22,25-27H,10-11H2,1-3H3,(H,24,28) INCHIAUX=OAYABNXOZHPVSQ-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289550 SCANS=9223 52.281841 9692.429688 55.05513 26879.880859 59.60014 9307.269531 63.023441 12085.839844 65.039291 13774.719727 67.042267 19453.169922 71.049988 107827.8125 77.03923 14391.280273 79.054787 41266.390625 81.070557 14151.820312 91.054703 135745.1875 92.55291 64133.359375 93.070518 27573.339844 99.208092 11880.05957 103.054611 23183.980469 105.070374 843520.125 105.07653 12451.620117 107.049637 73149.632812 107.085869 20572.589844 115.054626 469220.59375 117.057861 229914.3125 117.070229 852265.5 118.065277 15171.700195 119.085907 53454.710938 121.064949 33572.089844 128.061584 16387.269531 129.070007 30235.660156 129.102448 17862.220703 130.065063 43708.28125 131.04892 27924.960938 131.073776 22561.630859 131.085678 150536.671875 132.044113 16093.120117 132.080994 930838.875 133.053101 21384.570312 133.06485 191725.359375 133.101288 16246.799805 134.06041 43380.019531 134.072769 590302.9375 135.080795 118645.75 142.06543 180199.828125 142.075684 23372.880859 143.072937 78541.5625 144.093262 36553.050781 145.06485 22764.210938 146.059998 43949.449219 148.076096 100899.382812 150.091064 36360.980469 157.101288 18159.539062 159.067719 149977.609375 159.080658 100391.90625 159.087097 12254.860352 159.116974 4781944.5 159.126999 90588.84375 160.032028 32342.310547 160.040039 50457.910156 160.047897 153866.515625 160.053696 80129.851562 160.07576 24525194.0 160.09758 185476.84375 160.103241 196430.546875 160.111176 65830.992188 160.11853 26032.529297 160.127625 31649.980469 162.092224 25173.019531 173.082779 12499.94043 175.086288 44665.011719 177.102798 1281868.0 177.127213 1841015.375 185.132126 13995.379883 186.054733 26851.820312 186.971115 11970.150391 187.062119 17058.75 187.112579 26907.880859 203.081863 33232.558594 204.138504 384351.46875 204.153 7057.040039 222.14827 16717.660156 230.153931 92145.96875 248.10524 14982.0 248.165222 26305.070312 265.189392 17495.300781 304.170898 14856.290039 310.246735 13435.169922 318.184692 98859.882812 328.171051 17971.980469 331.157227 20845.589844 334.179291 27531.279297 345.196625 25630.960938 346.180206 833070.875 363.206665 1622891.875 364.18988 81920.648438 378.654968 12902.110352 END IONS BEGIN IONS TITLE=CCMSLIB00016289553 PEPMASS=398.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_serotonine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H28N2O3/c1-14(2)22(27)17-6-4-16(5-7-17)15(3)23(28)24-11-10-18-13-25-21-9-8-19(26)12-20(18)21/h4-9,12-15,22,25-27H,10-11H2,1-3H3,(H,24,28) INCHIAUX=OAYABNXOZHPVSQ-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289553 SCANS=9224 55.055199 2541.360107 59.608311 2037.869995 70.296768 2097.879883 71.050003 12575.580078 73.745552 2069.080078 75.224083 1731.469971 75.388603 2089.02002 76.362389 1807.339966 79.054703 3322.030029 85.403503 1914.890015 91.054733 14454.450195 92.552689 12884.540039 93.070824 3104.01001 98.991127 1976.280029 105.063377 4771.189941 105.070374 94594.851562 107.049362 5150.689941 107.085327 2242.290039 115.054626 35287.511719 117.057747 14765.490234 117.070229 78338.929688 118.065681 2729.949951 119.085861 5192.52002 119.681122 2220.48999 120.044502 4184.890137 121.065117 3451.169922 130.06517 4727.720215 131.085617 11094.480469 132.080917 87679.921875 133.06459 15865.370117 134.061661 3403.850098 134.072754 60597.988281 135.081253 12653.280273 142.065689 12713.860352 143.073135 6390.629883 144.080902 21394.310547 144.092209 2821.070068 145.084717 3003.100098 146.060577 5614.759766 148.076126 12218.469727 150.091568 5609.169922 158.060043 3898.560059 159.069595 11223.870117 159.080673 8754.410156 159.116928 516999.0 160.048019 17953.140625 160.054352 14249.75 160.075729 2646997.75 160.09787 15224.320312 160.103317 20173.689453 160.110901 5083.290039 175.087112 4979.580078 176.070236 4633.879883 177.076385 4455.439941 177.102646 183656.65625 177.127121 204891.78125 186.054245 3233.800049 203.08139 3535.679932 204.138458 41974.550781 209.284286 2091.340088 230.153351 11137.589844 248.103821 2279.840088 248.16394 4810.200195 255.123093 2927.51001 268.099792 3157.52002 318.185791 12691.889648 327.264374 3487.340088 328.168152 2311.310059 334.183136 2902.340088 345.197357 2775.050049 346.180054 113621.953125 350.553619 2424.790039 363.206543 764091.1875 364.189545 7653.100098 380.251648 3278.530029 381.217468 7964.279785 398.222107 6901.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016289555 PEPMASS=292.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylbutylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H29NO2/c1-6-13(4)11-19-18(21)14(5)15-7-9-16(10-8-15)17(20)12(2)3/h7-10,12-14,17,20H,6,11H2,1-5H3,(H,19,21) INCHIAUX=OZOHSHKTISPEEY-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289555 SCANS=9225 50.88916 153308.859375 55.05275 274882.34375 55.055199 3570254.25 71.049873 269795.6875 71.08638 2339901.25 73.055153 241452.0 73.06562 11175411.0 73.068672 171380.90625 73.069817 337434.6875 77.331253 209442.234375 78.934593 186398.96875 79.054947 625559.8125 83.497147 166856.421875 88.107674 332171.6875 88.112762 4456122.5 91.054863 1757826.0 92.55014 1176050.25 103.054398 247462.609375 105.070389 37889192.0 107.085838 453835.375 111.89399 168534.625 114.128021 307826.46875 117.057533 232366.453125 117.070358 2720847.25 119.085869 41204684.0 131.085297 453055.25 132.08078 479241.71875 132.093781 318504.9375 133.06488 572934.9375 133.101334 3546904.5 134.072784 919917.0 135.080383 208052.828125 144.095123 174398.0 145.065216 316740.59375 150.091537 14776457.0 159.116943 12284305.0 159.130936 190624.453125 161.132568 50034352.0 162.091324 613505.6875 177.127487 3934820.5 177.988174 191610.75 187.11264 272422.28125 204.138565 1243096.25 220.125732 298811.25 220.169662 46054960.0 232.169632 295336.78125 274.216583 53564888.0 274.248718 249338.5 292.227051 51530264.0 300.429352 218229.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016289557 PEPMASS=309.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylbutylamine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H29NO2/c1-6-13(4)11-19-18(21)14(5)15-7-9-16(10-8-15)17(20)12(2)3/h7-10,12-14,17,20H,6,11H2,1-5H3,(H,19,21) INCHIAUX=OZOHSHKTISPEEY-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289557 SCANS=9226 50.888592 1549.449951 51.61628 1509.400024 55.052761 2204.850098 55.055199 31906.080078 57.07061 1906.810059 59.797989 1538.219971 71.086372 18258.519531 72.966263 1714.550049 73.055923 2395.929932 73.065613 97739.523438 73.069809 3090.26001 79.055 3924.379883 79.654243 1810.959961 86.097343 2329.01001 88.11277 40629.160156 88.117264 1005.97998 88.118134 1780.48999 91.054947 9362.969727 92.553726 9155.969727 104.992851 11922.019531 105.070374 329460.1875 107.049507 3227.040039 114.128021 2954.189941 115.118797 1796.939941 117.070297 22240.820312 119.085861 370075.125 131.085907 4578.450195 132.08107 4254.890137 133.06459 3112.030029 133.101303 40843.171875 134.072449 4624.060059 135.079483 2949.209961 144.080978 5651.930176 145.084564 3807.820068 150.091476 149713.21875 159.103378 3792.649902 159.116943 118949.921875 161.132553 489872.59375 162.090942 4307.029785 162.582764 2187.070068 177.127304 36321.289062 187.11113 3600.830078 198.049622 2176.439941 204.138626 16436.580078 220.169632 435699.6875 232.168793 2287.110107 245.172287 2765.120117 266.754211 2344.659912 274.216522 650605.75 274.276947 4083.379883 292.157898 8584.870117 292.226959 1267233.5 292.294769 9331.919922 309.24295 2657.080078 309.325104 8804.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016289559 PEPMASS=293.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_putrescine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCCN)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H28N2O2/c1-12(2)16(20)15-8-6-14(7-9-15)13(3)17(21)19-11-5-4-10-18/h6-9,12-13,16,20H,4-5,10-11,18H2,1-3H3,(H,19,21) INCHIAUX=GUUAJHMQXKVUMR-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289559 SCANS=9227 55.053181 90721.28125 55.055431 307996.3125 64.403877 83244.40625 64.545517 82870.453125 68.801498 88944.84375 70.065933 113350.523438 71.050034 741939.5625 72.081589 12923012.0 73.065582 116431.8125 73.408722 78989.953125 75.019173 69679.570312 79.054947 154664.84375 81.070686 135581.03125 89.108032 1030162.625 91.054764 739781.25 92.553146 598708.625 93.07058 142852.765625 98.060623 362858.84375 105.070374 4134038.0 107.049637 332266.875 107.086098 135292.03125 107.34124 83092.523438 115.054932 128072.023438 115.087242 167440.90625 117.070221 3620388.0 119.085869 440180.96875 121.065086 132392.515625 129.069885 177926.015625 131.085678 808219.3125 133.065567 114735.8125 133.101471 139214.96875 134.072739 2478933.0 135.080582 614512.125 144.09285 172984.359375 145.064835 232303.140625 150.091492 179691.90625 159.089798 302603.4375 159.116882 42309752.0 159.138 175188.25 159.143402 186715.796875 161.132401 248805.515625 162.09169 375359.5625 177.127396 10907733.0 187.111603 1469174.375 188.143448 2525152.25 194.459518 97240.65625 204.138458 817708.625 216.138458 681894.5 232.747925 79770.273438 236.953094 75970.84375 258.127563 345039.3125 258.185181 45082912.0 258.240631 304800.25 275.149292 240564.609375 275.211761 39258896.0 276.195923 4648172.0 276.219604 68833.726562 281.954285 93370.59375 293.222137 2768966.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289561 PEPMASS=326.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_phenylethylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H27NO2/c1-15(2)20(23)19-11-9-18(10-12-19)16(3)21(24)22-14-13-17-7-5-4-6-8-17/h4-12,15-16,20,23H,13-14H2,1-3H3,(H,22,24) INCHIAUX=RHFCOHSRKZRVCR-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289561 SCANS=9228 51.432911 51512.960938 53.039459 62836.308594 54.404701 51892.421875 55.055161 692885.6875 55.651859 47887.308594 55.936451 49123.960938 71.050041 355862.1875 73.061813 107569.9375 73.065643 1702341.875 73.180809 52104.480469 77.039803 65005.800781 79.054993 353562.34375 88.606056 52322.769531 91.054749 384970.875 92.551598 281104.59375 95.049622 81161.398438 103.054688 281869.71875 105.055931 107093.90625 105.070351 20888462.0 107.049767 144072.921875 107.085831 89383.101562 117.070236 709138.4375 119.085854 6471811.5 120.081322 69574.296875 122.096703 8889070.0 131.085724 98518.507812 132.093262 74311.882812 133.101425 808105.25 134.072784 887032.3125 135.080597 220555.734375 140.248947 71282.953125 146.211334 54135.730469 148.075912 324257.78125 150.091293 151239.171875 159.116882 4409507.0 161.132492 6616388.0 169.315125 60521.550781 173.938629 61730.949219 177.127426 6903676.5 186.127335 57117.621094 187.112106 69191.148438 238.161148 61774.878906 254.153992 2821764.75 308.200775 8528720.0 326.211334 7533734.0 326.251831 133421.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016289563 PEPMASS=348.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_phenylethylamine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H27NO2/c1-15(2)20(23)19-11-9-18(10-12-19)16(3)21(24)22-14-13-17-7-5-4-6-8-17/h4-12,15-16,20,23H,13-14H2,1-3H3,(H,22,24) INCHIAUX=RHFCOHSRKZRVCR-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289563 SCANS=9229 54.604198 2049.310059 55.055328 8779.099609 58.12928 2354.110107 61.731609 2030.890015 81.070389 2385.080078 83.255371 2106.899902 91.05484 19951.849609 92.058342 8557.650391 92.553284 19634.970703 95.515572 2226.870117 105.070473 10750.179688 106.073608 3182.76001 115.054428 15121.910156 116.058167 8176.259766 117.070236 192766.359375 118.066422 3557.030029 118.07357 122413.078125 119.085953 6538.680176 120.088783 2919.899902 128.791824 2178.5 129.054184 2131.98999 129.070526 3452.409912 130.065109 3293.5 130.073807 2408.320068 131.085861 23222.25 132.080414 7911.600098 132.089203 16060.160156 133.084396 7631.25 136.062164 4587.600098 137.148544 2130.850098 142.066177 2553.090088 143.073334 21629.660156 144.057343 11461.730469 144.061707 4882.990234 144.080902 1577999.375 144.099609 8223.839844 144.104446 11225.040039 145.08432 1197120.0 145.096817 4848.52002 146.068726 5642.109863 146.105408 3089.25 151.095322 2595.129883 155.060028 5949.379883 156.063446 4689.620117 156.079437 2376.530029 159.081802 12909.730469 159.116898 611934.4375 159.446182 2607.169922 160.084137 9323.639648 160.120209 641142.3125 161.078354 2592.040039 161.093918 3809.129883 161.107315 74999.421875 162.090683 3944.97998 162.110977 53998.261719 170.059677 5545.72998 170.096512 10248.070312 171.09993 8003.649902 173.114975 4242.799805 177.09108 10403.849609 184.112503 25342.359375 185.115845 38900.121094 186.123306 5165.490234 201.138504 11475.240234 202.141678 18499.099609 204.138168 35469.890625 205.141876 41605.398438 211.129807 2681.0 230.153656 3375.830078 231.157257 6298.069824 232.110992 4490.600098 276.137177 2662.0 288.171051 2627.199951 290.116394 3561.909912 303.193298 29259.0 319.187469 5514.910156 331.150269 5272.200195 331.188568 100016.703125 348.191406 79866.710938 348.21286 102195.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016289565 PEPMASS=343.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_phenylethylamine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H27NO2/c1-15(2)20(23)19-11-9-18(10-12-19)16(3)21(24)22-14-13-17-7-5-4-6-8-17/h4-12,15-16,20,23H,13-14H2,1-3H3,(H,22,24) INCHIAUX=RHFCOHSRKZRVCR-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289565 SCANS=9230 50.0298 15952.299805 51.02401 28052.140625 55.052738 22291.449219 55.05521 313070.9375 67.411179 15145.19043 70.102013 16921.660156 71.050018 149243.546875 72.467453 17415.449219 73.065628 898369.375 77.039627 40482.050781 79.054993 162899.96875 81.551582 31081.240234 91.054787 185832.578125 92.553139 78677.023438 93.071152 18018.990234 95.049797 42487.890625 103.054527 144220.515625 103.291428 17162.699219 104.062157 19888.289062 105.055939 66186.671875 105.070396 10926109.0 107.04966 90070.726562 107.086014 39026.398438 115.054314 22718.099609 117.070297 325184.59375 119.085899 3637466.5 119.103867 23419.050781 120.081177 18012.279297 121.065567 29114.609375 122.078583 41859.578125 122.096764 5705662.0 129.103394 20887.109375 131.085724 74554.421875 133.101273 371812.28125 134.062729 24143.070312 134.07283 447325.0 134.082397 33314.851562 134.097183 21583.400391 135.080597 132852.0 138.991455 17318.929688 145.100632 24298.160156 148.075974 162980.640625 150.091415 56797.449219 159.116959 2664600.75 161.10498 29532.939453 161.132568 3931263.25 162.091476 27739.580078 172.692978 17238.390625 176.143448 27309.660156 177.127502 4178800.5 187.112259 56946.910156 204.137527 28502.039062 218.411224 21893.960938 219.023758 19152.089844 254.153976 1712707.0 263.181305 21600.410156 266.153992 31239.980469 308.200897 6833690.0 326.131958 98492.609375 326.211517 14533411.0 326.275085 66418.03125 326.292145 109286.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016289567 PEPMASS=365.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_tryptamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccccc12)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H28N2O2/c1-15(2)22(26)18-10-8-17(9-11-18)16(3)23(27)24-13-12-19-14-25-21-7-5-4-6-20(19)21/h4-11,14-16,22,25-26H,12-13H2,1-3H3,(H,24,27) INCHIAUX=IVLUWTANDFHVTC-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289567 SCANS=9231 51.630669 175051.984375 55.05521 227444.9375 59.862419 199165.75 60.411732 218297.953125 70.67469 181018.171875 71.049957 2442032.25 73.06572 303993.125 77.039726 290756.375 79.054871 336278.125 80.603607 198011.234375 81.006172 186239.546875 84.541733 201978.9375 85.296577 197361.0625 91.054764 1846705.75 92.551224 472013.0625 93.070236 299716.3125 103.054764 490891.53125 105.070343 12153836.0 107.049438 1037660.5 107.085907 475676.5625 115.054512 886244.125 117.057472 512991.5625 117.070198 11322239.0 118.065277 659697.0 119.085899 1568805.5 129.069046 347156.34375 130.064697 407298.375 131.085632 974131.75 132.080719 1564605.5 133.065079 277418.78125 133.101318 618606.875 134.072739 8286173.0 135.080536 1213191.125 143.073166 3287226.0 144.03038 335295.25 144.04393 395202.28125 144.050629 643468.4375 144.05719 2674658.5 144.061935 1820227.375 144.080872 349608576.0 144.09964 1912839.875 144.104294 2490732.5 144.111176 992112.75 144.124817 410272.8125 145.064529 1069812.0 150.091278 1497105.5 155.060226 1170323.25 159.081528 1408942.0 159.087601 274877.25 159.094864 450679.34375 159.116882 43023952.0 161.107346 23521448.0 161.129227 253648.03125 161.133392 267349.15625 162.091263 722910.25 168.336639 238866.46875 170.060165 656701.8125 170.096268 493591.9375 177.094528 471785.4375 177.127411 36192052.0 184.112183 833572.0 187.086716 1000949.25 201.138702 665685.75 204.119141 392191.375 204.138412 9785765.0 210.475311 217137.796875 212.680191 270598.71875 216.506195 217501.234375 222.149002 649164.875 230.153809 725873.5625 232.109604 262112.109375 240.674683 273793.78125 246.126495 250793.421875 248.163757 737236.5 276.135345 259461.09375 302.191254 2070706.125 318.186035 410662.78125 330.146362 397518.71875 330.185394 10118620.0 347.211731 25249998.0 347.247803 387665.59375 347.25592 608118.0625 348.196167 2641685.25 365.221558 495297.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016289569 PEPMASS=382.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_tryptamine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccccc12)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H28N2O2/c1-15(2)22(26)18-10-8-17(9-11-18)16(3)23(27)24-13-12-19-14-25-21-7-5-4-6-20(19)21/h4-11,14-16,22,25-26H,12-13H2,1-3H3,(H,24,27) INCHIAUX=IVLUWTANDFHVTC-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:2490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289569 SCANS=9232 50.755379 27398.570312 55.055161 45369.558594 60.36404 26256.339844 63.150928 22806.369141 71.049988 369729.1875 73.065582 51949.878906 79.054863 73718.171875 86.801292 28229.279297 89.039284 35863.289062 91.054733 256652.796875 92.55368 117783.460938 93.070473 60775.011719 94.971527 24678.539062 103.054611 59826.570312 105.070328 2155121.5 107.049522 185022.46875 107.085869 56542.960938 108.282707 32844.480469 115.054283 160716.625 116.061737 31173.240234 117.057167 58171.980469 117.070221 1636245.75 117.435013 33256.21875 118.065407 113852.171875 119.085732 251009.734375 121.065041 60267.230469 127.054871 27150.119141 130.064865 47332.460938 131.085709 149659.1875 132.080734 258908.75 133.064621 45220.769531 133.101212 78634.828125 134.062302 56101.0 134.072723 1340822.75 134.080872 26316.720703 135.080414 231186.921875 143.073273 410325.40625 144.027908 35241.871094 144.037369 56804.351562 144.044067 78093.148438 144.050674 138278.53125 144.057281 453536.3125 144.062073 392343.1875 144.080887 62480212.0 144.099731 309268.6875 144.104462 470041.15625 144.111588 161825.90625 144.117676 65984.476562 144.124496 52288.601562 145.064651 202932.515625 145.102203 46773.570312 149.132294 41284.378906 150.091171 279782.59375 155.060135 136609.359375 156.08078 32041.550781 158.09639 40162.71875 159.081863 189563.65625 159.087662 60571.019531 159.094498 115632.59375 159.116882 8128569.0 161.10733 5420326.5 161.130066 80089.640625 161.133392 65885.46875 162.091492 89595.289062 170.06012 61044.671875 170.096466 69145.203125 177.093796 98414.84375 177.127396 7397219.0 184.112976 227097.84375 187.086731 187507.078125 187.112122 109825.28125 201.138794 106633.953125 204.138351 2057628.75 222.148804 158926.53125 230.153671 198652.828125 232.111465 67487.390625 248.164764 111523.976562 260.14502 27841.009766 302.190125 394936.3125 315.161194 30276.609375 318.185883 95724.453125 319.215515 29911.859375 330.185089 2362770.25 347.123962 148026.15625 347.141388 127568.523438 347.211731 20625806.0 347.28244 90867.59375 347.299927 148549.078125 347.32486 53864.738281 348.195831 491361.4375 365.222473 1165033.875 365.259155 24514.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016289571 PEPMASS=307.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CCCN)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H26N2O3/c1-11(2)16(21)14-8-6-13(7-9-14)12(3)17(22)19-15(20)5-4-10-18/h6-9,11-12,16,21H,4-5,10,18H2,1-3H3,(H,19,20,22) INCHIAUX=JKXVIORAPIATTA-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289571 SCANS=9233 50.55619 11721.030273 55.055069 120706.21875 56.511799 14926.780273 58.06601 23730.099609 64.541267 15805.480469 65.544144 21576.109375 69.034187 24601.849609 71.049896 231790.921875 73.065529 22828.169922 79.055023 50346.921875 81.070107 37292.949219 85.076668 1316831.5 86.060677 9976084.0 86.071564 53136.550781 86.074577 17443.810547 86.096931 101597.046875 91.054779 478274.03125 92.553543 54547.429688 93.070549 34197.96875 103.054649 23508.900391 103.087013 414702.25 103.123161 15051.099609 105.070297 1396284.5 107.049637 130228.320312 107.085693 53161.679688 115.054337 84348.820312 117.07016 2255949.0 119.085747 82006.148438 121.06501 28642.109375 128.062683 26346.279297 129.069641 58985.769531 129.102539 26063.609375 130.049988 44020.890625 130.077896 48154.960938 131.085602 466301.96875 133.065292 27539.400391 133.101166 33478.421875 134.063705 17098.359375 134.072632 865158.5 135.080475 208181.78125 144.093338 105179.539062 145.064774 126333.34375 157.10083 27066.25 159.081482 61743.351562 159.089554 161596.078125 159.095093 147154.90625 159.116821 21184162.0 159.138733 87289.40625 159.144333 128765.640625 159.152283 51485.648438 161.13208 27563.390625 162.09108 95888.296875 177.127335 4986736.5 187.11174 861060.625 190.122559 43321.601562 204.102173 20192.369141 204.138214 19265.449219 206.154114 19947.019531 219.125748 21024.560547 244.16951 151887.59375 246.18425 19996.119141 262.179962 5169047.0 271.184265 15553.400391 272.164215 386345.09375 289.19104 1012528.5 289.226715 97224.21875 307.197571 57117.371094 307.237732 2277731.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289573 PEPMASS=316.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cytosine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc[nH]c(=O)n1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H21N3O3/c1-10(2)15(21)13-6-4-12(5-7-13)11(3)16(22)19-14-8-9-18-17(23)20-14/h4-11,15,21H,1-3H3,(H2,18,19,20,22,23) INCHIAUX=RNLMTFNMACSIOR-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289573 SCANS=9234 50.11562 1137.849976 50.507919 1234.939941 70.547493 1516.48999 71.04985 3534.870117 71.147842 1436.52002 82.190063 1468.560059 84.081421 1406.569946 85.076538 1526.199951 86.096916 4732.850098 91.054657 4050.580078 92.550308 6866.52002 93.070251 1703.26001 103.123306 5976.810059 105.070427 19428.880859 109.065163 1500.400024 111.08078 1528.930054 112.043083 2500.969971 112.050941 87711.390625 117.070221 17638.390625 121.065048 3183.820068 128.10759 1977.689941 129.10202 2112.25 134.072556 16428.730469 135.080368 3166.030029 139.075439 2027.849976 144.044189 4203.52002 144.069138 2326.350098 144.080872 75985.59375 144.090714 2023.48999 145.064972 28698.839844 156.10173 3193.629883 156.14946 3369.709961 159.080307 2193.26001 159.091934 2196.649902 159.116913 12928.700195 161.107178 2489.189941 169.097961 1558.219971 171.418777 1509.76001 172.088257 2015.880005 173.164474 2024.459961 174.112839 2067.780029 177.111557 2340.949951 177.12735 59946.699219 187.111786 199363.890625 258.667969 1624.859985 281.164948 5138.490234 298.154846 6023.899902 299.175415 33629.859375 316.169403 7309.799805 316.202362 5221.240234 316.244659 11622.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016289575 PEPMASS=203.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=spermine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCNCCCCNCCCN INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289575 SCANS=9235 54.065659 1047.209961 56.050091 1018.789978 56.841881 925.669983 58.066071 36420.410156 63.479858 999.530029 68.473961 1104.48999 70.065948 3045.449951 71.073898 2033.550049 72.081627 11980.429688 73.040314 3200.590088 73.076637 1357.01001 78.427406 1165.97998 84.076469 2274.560059 84.081421 39698.679688 85.076691 10458.040039 86.060593 2108.320068 86.089317 1707.349976 86.097099 98346.132812 86.101509 1146.609985 92.55175 2652.830078 100.076317 2223.649902 101.071632 9050.450195 103.123413 3153.73999 111.092163 2544.530029 112.112503 134168.0 112.118599 1473.0 129.102402 107590.023438 129.116943 1666.72998 129.128876 2573.72998 129.138779 137858.96875 131.118454 1486.619995 139.08638 1722.72998 139.122711 1380.630005 142.12178 1436.51001 156.136551 2791.560059 156.149643 87828.84375 158.128799 14554.269531 160.075867 1666.319946 162.007675 2237.72998 169.097137 3347.919922 174.091644 3305.76001 174.160477 2693.51001 186.09169 8460.269531 186.125443 2423.629883 203.08136 2492.5 203.119125 2986.219971 203.157349 3587.97998 203.166367 1739.160034 203.186539 36542.0 203.22316 33536.128906 205.141388 3496.52002 212.479706 1611.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016289577 PEPMASS=203.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=spermine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCNCCCCNCCCN INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289577 SCANS=9236 50.398121 28846.689453 50.79599 33042.730469 55.03001 46592.199219 56.050442 149100.28125 58.060009 68502.703125 58.066071 9086455.0 59.073952 206478.09375 61.62389 35885.378906 69.563568 36917.601562 70.065804 318425.96875 71.073647 224582.59375 72.07753 104191.25 72.081612 2975179.75 72.085739 83716.5 73.036308 72338.898438 73.040459 1418564.875 73.076889 116304.320312 75.092438 312399.1875 83.061043 191370.75 84.081497 5443768.5 85.076736 3569605.0 85.089363 105022.226562 86.060791 61445.960938 86.08625 283201.15625 86.097122 34592112.0 86.108177 214349.421875 86.11087 50051.878906 86.117569 47564.191406 87.092613 57021.679688 88.076286 153887.484375 92.552849 69755.046875 97.076767 47266.980469 98.072067 64323.21875 99.091797 55509.050781 101.066452 64906.359375 101.071457 3428735.75 101.107872 330806.71875 103.087029 118777.046875 103.12352 1334266.75 111.086304 21409.300781 111.092079 1086766.0 112.087593 234467.9375 112.112503 1559214.0 113.07135 155826.125 113.095177 180753.703125 113.107986 101534.84375 114.091148 62364.410156 115.087227 58218.910156 115.420448 37417.679688 126.102814 300926.25 127.086792 111214.210938 128.094879 48499.351562 128.118011 44085.621094 129.076767 84443.359375 129.082382 327576.125 129.086533 165432.0 129.102463 38776976.0 129.118408 261875.953125 129.12233 245622.5 129.128525 104719.976562 129.138855 1584993.25 130.110397 113983.703125 130.134155 106686.476562 140.118164 126475.4375 141.126129 138137.34375 142.133896 273961.3125 143.105118 56650.390625 156.123322 225442.03125 156.128387 174908.421875 156.149658 28643956.0 156.170822 146125.625 156.176407 191401.015625 158.118698 93825.132812 158.12886 4531248.0 172.144821 117452.03125 173.152512 476143.3125 174.160263 694189.6875 203.186783 12119478.0 203.223663 464236.78125 205.142456 361871.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016289579 PEPMASS=177.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=serotonine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCC1=CNC2=CC=C(C=C12)O INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289579 SCANS=9237 67.042557 2721.030029 77.039886 1681.660034 91.054703 1607.170044 92.552193 5531.689941 104.049767 2557.26001 105.07032 17618.210938 107.04924 2516.469971 113.107491 6045.439941 115.047943 1219.780029 115.054527 83511.273438 117.049057 1870.380005 117.05764 48933.449219 117.070137 3193.780029 118.065247 23046.5 120.044907 2608.889893 120.081223 1843.0 122.067757 1858.72998 130.065308 23316.720703 131.049194 6043.959961 131.058395 2253.0 131.073318 4979.22998 132.044464 52030.691406 132.054367 1984.119995 132.080856 233350.171875 132.10878 2455.72998 133.052551 6192.569824 133.06485 28144.740234 134.06015 5556.700195 140.049057 2407.709961 142.065216 57558.570312 142.076645 1812.880005 143.073013 13300.730469 145.052155 3888.330078 146.060013 3721.620117 148.075928 12125.379883 159.067917 21142.039062 159.091919 4734.370117 160.024261 3858.919922 160.04007 7006.310059 160.04808 16279.370117 160.053757 14737.910156 160.075668 2650814.5 160.097809 14316.669922 160.103409 21399.009766 160.110886 5493.140137 160.118835 3925.48999 170.015076 1467.27002 171.26384 1495.699951 177.102158 87318.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016289581 PEPMASS=161.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tryptamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCC1=CNC2=CC=CC=C12 INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=OH_IBU_polyamine.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289581 SCANS=9238 50.0163 26741.109375 51.02211 24214.25 51.024281 61550.289062 52.019409 24588.259766 56.52528 14731.150391 57.313702 13365.769531 62.016251 18072.779297 63.023972 37087.46875 65.039658 31877.939453 67.042557 14404.759766 75.023827 21200.359375 77.039551 41873.320312 89.039421 73990.1875 91.054688 236593.71875 92.553589 48279.230469 95.04953 52739.058594 103.054787 329511.0625 104.0504 44020.820312 115.05442 853122.6875 116.050339 92364.148438 116.062141 62220.929688 117.058357 332768.46875 117.070213 5277534.0 118.0653 212136.109375 127.054718 119969.609375 128.049805 286277.34375 128.061707 184570.453125 129.057526 66195.148438 132.080734 476714.84375 134.059845 55375.878906 142.065369 109349.773438 143.073151 3047704.75 144.01033 26322.689453 144.024033 41349.851562 144.030594 101476.75 144.036728 64442.039062 144.043854 157887.40625 144.050385 366441.0 144.057281 985205.25 144.062347 880963.5625 144.080841 141375808.0 144.099854 685505.75 144.104462 1065541.375 144.111298 302558.84375 144.11824 173380.421875 144.124664 130506.15625 144.132095 39381.050781 144.157806 30358.849609 145.064743 1208365.75 146.060394 204326.375 155.060242 943214.3125 155.073029 35297.121094 160.076553 44870.261719 161.107071 162948.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016289584 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=OH_IBU_polyamine.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289584 SCANS=9239 51.168171 1149.25 54.344421 1355.689941 57.034328 1741.890015 58.065891 2942.909912 62.817249 1656.349976 84.081627 2146.050049 85.029037 2189.620117 85.076401 2760.97998 86.097267 8294.580078 92.548653 3578.870117 92.554581 4008.100098 99.092216 2056.870117 104.107338 3929.379883 108.081017 2074.610107 109.051117 7220.529785 109.23838 1858.23999 110.035103 15264.379883 111.241379 1496.25 121.065117 31123.810547 126.055008 2857.929932 126.090828 1909.589966 128.045761 22048.429688 129.102463 5946.290039 133.049515 1896.26001 134.046066 3360.889893 135.030197 21934.119141 138.09137 5467.879883 140.01059 1614.849976 142.133987 19118.050781 146.154007 35271.539062 152.03125 11285.910156 152.056763 1922407.375 152.076553 8141.620117 152.082581 13042.580078 153.04071 168492.828125 154.024704 3819.72998 156.149353 5538.759766 165.123398 1739.76001 169.096634 2800.429932 213.206741 4367.52002 225.135223 4053.23999 239.187149 1826.73999 240.128952 1527.75 241.202545 21364.070312 263.678619 1624.310059 276.736481 1639.290039 284.177917 2593.820068 284.20871 15518.330078 284.244598 6198.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016289585 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=OH_IBU_polyamine.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289585 SCANS=9240 51.102348 1556.52002 55.018681 3020.610107 55.030121 2941.120117 57.034451 3126.120117 58.066021 4787.77002 60.09446 1534.530029 61.593269 2217.969971 70.065681 3504.73999 72.081467 7097.629883 73.02906 3415.199951 84.081268 4658.299805 85.029114 6247.5 85.07663 7229.390137 86.060532 5911.720215 86.09687 5758.080078 91.055107 2160.429932 92.548126 2733.439941 92.55352 7029.439941 93.070473 3992.679932 95.049789 2280.719971 99.092056 2117.0 109.051041 11281.780273 110.035316 51523.589844 111.09201 4652.819824 112.112297 2808.639893 115.039429 5443.22998 121.065102 148540.6875 121.074097 4504.97998 123.091957 35588.71875 124.095581 24347.050781 126.091217 3365.330078 128.045609 55736.160156 129.065643 6937.109863 129.102341 10573.05957 133.049591 8762.410156 134.046158 7580.25 135.030258 62835.421875 136.013351 3112.540039 138.09137 31398.730469 139.123123 3321.01001 140.106674 4229.740234 142.134003 257008.84375 143.117233 3189.570068 149.072357 2157.179932 151.995712 3114.169922 152.009659 4568.350098 152.02356 12102.799805 152.031204 33211.441406 152.036362 28119.75 152.056763 5049406.0 152.076645 26484.580078 152.082474 34560.820312 152.08989 11437.44043 152.09697 5282.580078 152.111298 5908.140137 153.04068 415935.0625 154.024841 11364.599609 156.149704 8777.410156 168.113052 4928.759766 169.096481 4840.779785 173.176056 2348.810059 197.115631 2337.469971 200.140121 3726.47998 208.351654 2491.780029 213.205673 4337.600098 225.135651 3986.790039 225.171371 7959.080078 241.201935 48025.039062 267.183838 2315.25 283.562012 2564.850098 284.208282 27416.289062 284.243774 9284.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016289587 PEPMASS=306.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=OH_IBU_polyamine.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289587 SCANS=9241 57.097832 1407.530029 58.032921 1214.01001 58.066109 1577.609985 58.774109 1226.709961 61.41684 1189.290039 67.059662 1231.27002 81.323639 1380.900024 84.081398 4236.310059 86.096764 3848.77002 92.552254 4930.330078 95.785019 1363.849976 111.781677 1497.290039 123.091827 13972.80957 128.118347 1454.959961 129.102219 10350.129883 142.133804 9771.80957 143.137222 8046.470215 156.149796 4752.549805 165.96431 1384.640015 166.569763 1353.410034 174.03862 372043.21875 174.069901 2169.620117 174.161499 1435.040039 192.049667 1558.290039 231.217865 8238.900391 261.167603 3126.22998 275.970367 1749.719971 301.845642 1480.349976 306.080627 59403.628906 315.678223 1539.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016289589 PEPMASS=348.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosinemonophosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=P(O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n(cn2)c3c2c(N)ncn3)O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=OH_IBU_polyamine.mzML:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289589 SCANS=9242 50.208279 5685.049805 50.71991 5579.339844 51.069309 5948.290039 58.97617 6802.330078 59.141819 6623.279785 69.034233 18797.880859 84.081444 7279.509766 86.096947 8989.769531 92.548302 10450.589844 92.553482 26254.570312 94.040367 9800.280273 97.022537 15169.879883 97.028969 707285.375 97.033577 11130.05957 97.035492 17251.599609 98.984749 18469.419922 119.035553 58683.480469 125.336594 7503.890137 129.265488 9182.700195 135.054596 13972.320312 136.021851 13509.980469 136.034256 31472.890625 136.040283 106983.203125 136.04451 80338.539062 136.061859 13759163.0 136.079056 83636.140625 136.083557 98907.390625 136.089722 31712.890625 136.095779 17086.890625 136.10791 11475.330078 137.045731 127616.273438 152.207657 8394.790039 178.07222 12267.349609 243.561142 8947.889648 250.093857 41418.628906 304.881165 8569.620117 348.070099 234165.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016289592 PEPMASS=370.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosinemonophosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=P(O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n(cn2)c3c2c(N)ncn3)O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=OH_IBU_polyamine.mzML:scan:200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289592 SCANS=9243 50.643261 1328.719971 58.065819 2416.48999 62.237251 1304.060059 84.081421 3633.5 86.097191 9092.25 92.550484 3265.570068 92.555481 1815.910034 97.028969 41067.699219 119.002037 4693.549805 119.010674 152093.421875 119.017242 2337.820068 119.0196 3602.889893 120.966377 211007.84375 120.9729 4009.47998 123.091682 3537.469971 129.102234 3330.179932 136.051208 3914.459961 136.061798 129466.289062 137.02124 3068.389893 138.976776 6697.089844 155.031448 2048.629883 155.70636 1873.430054 156.150436 4010.27002 158.043762 504965.625 158.070541 2948.72998 170.164261 2443.290039 175.984406 10572.69043 176.055634 3072.199951 196.140488 2359.840088 216.987183 7104.430176 218.275299 1831.609985 223.191635 3054.040039 234.973663 3628.610107 234.997772 108164.742188 238.009674 5333.850098 242.235031 1926.77002 250.093369 121288.023438 253.008224 4316.700195 268.103851 6251.5 272.075043 29801.970703 290.086548 4755.490234 370.052216 82497.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016289594 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(19(31)15(28)8-26)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25-/m0/s1 INCHIAUX=WPJKFFDBYMRKCU-YERUWZOESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289594 SCANS=9244 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289596 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(19(31)15(28)8-26)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25-/m0/s1 INCHIAUX=WPJKFFDBYMRKCU-YERUWZOESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289596 SCANS=9245 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289598 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-17(21(32)19(30)15(28)8-26)10-36-25-23(34)22(33)20(31)16(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=AUPGFCDRQRKYAD-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289598 SCANS=9246 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289600 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-17(21(32)19(30)15(28)8-26)10-36-25-23(34)22(33)20(31)16(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=AUPGFCDRQRKYAD-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289600 SCANS=9247 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289602 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@H](O)[C@@H](O)C(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-15(9-21)18(25)17(24)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14?,15-,16?,17+,18+/m1/s1 INCHIAUX=ZEJXPEYZUFBFBR-FVZXPAEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289602 SCANS=9248 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016289604 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-17(21(32)19(30)15(28)8-26)10-36-25-23(34)22(33)20(31)16(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=AUPGFCDRQRKYAD-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289604 SCANS=9249 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289606 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-17(21(32)19(30)15(28)8-26)10-36-25-23(34)22(33)20(31)16(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=AUPGFCDRQRKYAD-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289606 SCANS=9250 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289608 PEPMASS=424.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C(=O)NCCC(=O)O)C(C)(C)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(27)16-8-6-15(7-9-16)14(3)21(29)30-19(22(4,5)12-24)20(28)23-11-10-17(25)26/h6-9,13-14,18-19,24,27H,10-12H2,1-5H3,(H,23,28)(H,25,26) INCHIAUX=WNJZSNXWNCUKAE-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289608 SCANS=9251 50.526089 2430.219971 50.84869 1655.650024 53.568439 1703.27002 55.018661 2872.800049 57.070961 4832.240234 57.31356 1911.849976 60.04512 1664.609985 67.055031 11999.509766 69.070709 11938.040039 70.029587 18895.0 72.045113 8340.730469 73.029251 26479.960938 74.024391 3256.52002 85.065437 18108.960938 86.096809 7678.879883 87.080933 7116.629883 90.055603 26592.400391 91.054611 3717.649902 92.550797 3656.01001 95.043777 2541.030029 95.049667 40920.171875 96.0812 8218.019531 98.024162 63662.050781 99.092003 2329.719971 100.039864 38379.25 103.075798 10774.900391 105.070587 5095.959961 112.076103 4430.27002 113.06012 20576.619141 116.026314 4515.52002 116.034607 113315.15625 117.070229 24426.470703 119.085121 1961.640015 120.91407 1737.420044 123.091949 6757.859863 124.075928 144089.703125 124.08345 2718.409912 124.085281 4182.950195 124.094231 4055.159912 128.033905 4960.779785 129.102203 3432.25 130.086212 3153.320068 131.070007 4229.27002 131.085434 4642.060059 134.072739 4281.0 142.08638 191358.53125 156.101898 10636.820312 159.116898 113186.09375 160.096878 2868.850098 160.119888 2431.820068 166.086288 15644.0 172.097351 2405.47998 174.111984 2402.77002 177.127716 8070.310059 184.096817 165029.609375 202.068283 13779.80957 202.076233 10886.830078 202.107376 1871768.75 202.138855 8953.490234 202.146729 14653.160156 202.15741 5296.680176 203.110855 8355.129883 203.41214 2024.150024 220.118103 28788.400391 304.208313 2459.330078 334.788635 2255.060059 344.693329 2170.5 353.249969 2706.909912 388.212158 4104.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016289610 PEPMASS=424.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C(=O)NCCC(=O)O)C(C)(C)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(27)16-8-6-15(7-9-16)14(3)21(29)30-19(22(4,5)12-24)20(28)23-11-10-17(25)26/h6-9,13-14,18-19,24,27H,10-12H2,1-5H3,(H,23,28)(H,25,26) INCHIAUX=WNJZSNXWNCUKAE-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289610 SCANS=9252 51.50021 1474.199951 53.909161 1422.099976 55.05505 1555.26001 67.055191 1687.670044 69.652977 1429.449951 72.045174 2130.26001 73.029167 2033.290039 90.055649 8820.94043 91.054626 2361.909912 92.549339 9253.179688 92.555603 3870.379883 95.04966 4118.359863 96.324577 1699.72998 98.024117 4561.879883 100.039619 4729.27002 101.412651 1557.140015 105.070381 2439.280029 113.060677 2391.76001 114.813766 1585.140015 116.034607 13362.179688 117.069962 17589.160156 119.338547 1724.140015 123.091873 2193.790039 124.076019 20154.029297 131.085693 3246.679932 134.072815 3620.590088 142.086319 18181.199219 142.133865 1687.939941 152.220001 1532.880005 159.116837 131162.140625 159.127151 2268.02002 165.143463 1685.060059 166.086487 2701.189941 177.127487 6913.620117 184.096893 24840.580078 191.654495 1633.189941 202.107346 208257.78125 207.846939 1649.530029 220.118011 16750.939453 262.531433 1779.73999 263.154633 1745.109985 353.246948 2604.550049 371.256897 4007.47998 378.126129 2201.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016289612 PEPMASS=446.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C(=O)NCCC(=O)O)C(C)(C)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(27)16-8-6-15(7-9-16)14(3)21(29)30-19(22(4,5)12-24)20(28)23-11-10-17(25)26/h6-9,13-14,18-19,24,27H,10-12H2,1-5H3,(H,23,28)(H,25,26) INCHIAUX=WNJZSNXWNCUKAE-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289612 SCANS=9253 52.219009 1412.030029 60.934391 1524.140015 62.067211 1336.76001 67.070923 1617.359985 73.919121 1584.75 75.474663 1365.72998 82.756149 1687.420044 90.622009 1502.51001 92.549339 6678.439941 92.555763 3466.570068 98.024178 1625.369995 100.039787 1918.630005 117.069901 2469.080078 123.09169 1686.380005 124.075989 4504.569824 129.101654 1711.410034 139.811203 1853.650024 142.086212 6994.620117 159.116684 3014.600098 168.027893 2052.76001 194.079102 7875.589844 196.183441 1981.119995 202.107162 16340.480469 224.089233 84413.0625 224.111343 3409.659912 245.114822 5520.839844 262.859131 1693.390015 316.151642 2243.340088 329.070709 2245.72998 329.172577 6111.140137 331.096161 2004.98999 375.176697 2161.810059 428.202759 10650.719727 446.21463 230298.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016289614 PEPMASS=507.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Quercetin (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H26O9/c1-13(2)24(32)16-6-4-15(5-7-16)14(3)28(35)37-21-9-8-17(10-19(21)30)27-26(34)25(33)23-20(31)11-18(29)12-22(23)36-27/h4-14,24,29-32,34H,1-3H3 INCHIAUX=DONQBWABUSZDAS-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289614 SCANS=9254 50.161709 3397.669922 53.840759 3723.540039 55.055069 70473.046875 65.541382 3838.550049 70.681641 4136.660156 71.046249 6847.580078 71.049889 71734.40625 75.761017 6168.47998 77.827362 4085.860107 79.054916 27227.259766 81.070534 23194.349609 91.054771 190398.765625 91.060448 8906.540039 92.54847 15227.530273 92.555 19184.5 93.070412 15048.860352 103.054787 16081.049805 105.070297 441301.21875 107.049507 41286.789062 107.085854 19854.300781 111.007881 11407.959961 114.862617 4560.120117 115.054413 37816.691406 116.06234 5930.850098 117.070183 698217.125 117.076797 8602.349609 119.085617 11808.150391 121.028717 19035.660156 121.064819 10774.349609 128.06218 6872.069824 129.069809 28028.810547 129.102127 5126.970215 130.077713 27836.699219 131.085587 153897.84375 133.06488 19613.970703 133.101105 11870.459961 134.072708 384863.84375 135.080307 57895.089844 137.023346 60490.550781 142.077087 4806.290039 143.085373 6278.660156 144.093414 40790.859375 145.064987 84440.8125 149.023865 5847.490234 153.018173 62329.171875 157.1017 9212.660156 159.065918 8325.879883 159.081085 20538.189453 159.089447 30983.410156 159.116837 5278100.5 159.137741 27537.980469 159.144348 38002.628906 159.159882 9597.129883 159.174881 6325.330078 160.119431 8353.80957 161.060196 6192.040039 163.039017 9234.490234 165.018173 42833.988281 166.025742 8336.169922 172.087952 7369.930176 173.059982 6729.950195 177.12735 1082255.75 183.029495 9180.709961 187.11171 266419.34375 201.054398 30446.539062 205.048294 5413.319824 219.065018 8355.389648 229.04924 81532.617188 247.059875 16111.620117 257.044189 61238.75 274.046753 21881.109375 285.03949 32660.089844 303.049683 3509917.0 303.106598 26024.220703 303.12088 26995.150391 303.141876 9251.160156 303.993195 5283.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016289616 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-16(29)23(19(31)15(28)8-26)38-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25+/m0/s1 INCHIAUX=STANTYNOXBPXGU-FLTDTPKBSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289616 SCANS=9255 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289618 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-22(34)21(33)17(9-27)37-25(23)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=QEIYISWFWCUOLF-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289618 SCANS=9256 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289620 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-22(34)21(33)17(9-27)37-25(23)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=QEIYISWFWCUOLF-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289620 SCANS=9257 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289622 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-17-20(32)21(33)22(34)25(37-17)38-23(16(29)9-27)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21-,22+,23+,25-/m0/s1 INCHIAUX=TYHAMIZPVAWFFU-NADPLPDESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289622 SCANS=9258 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289624 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@H](CO)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-21(33)17(9-27)37-25(22(23)34)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23-,25-/m0/s1 INCHIAUX=QQSSRFZGWOAFSP-GNXJQWLNSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289624 SCANS=9259 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289626 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@H](CO)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-21(33)17(9-27)37-25(22(23)34)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23-,25-/m0/s1 INCHIAUX=QQSSRFZGWOAFSP-GNXJQWLNSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289626 SCANS=9260 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289629 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-21(34)20(33)17(10-28)36-25(23)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25+/m0/s1 INCHIAUX=YKYNUPMQQKLGMO-FLTDTPKBSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289629 SCANS=9261 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289631 PEPMASS=424.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(26)16-8-6-15(7-9-16)14(3)21(29)30-12-22(4,5)19(27)20(28)23-11-10-17(24)25/h6-9,13-14,18-19,26-27H,10-12H2,1-5H3,(H,23,28)(H,24,25) INCHIAUX=GMIBFEQJRSRXEO-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289631 SCANS=9262 50.526089 2430.219971 50.84869 1655.650024 53.568439 1703.27002 55.018661 2872.800049 57.070961 4832.240234 57.31356 1911.849976 60.04512 1664.609985 67.055031 11999.509766 69.070709 11938.040039 70.029587 18895.0 72.045113 8340.730469 73.029251 26479.960938 74.024391 3256.52002 85.065437 18108.960938 86.096809 7678.879883 87.080933 7116.629883 90.055603 26592.400391 91.054611 3717.649902 92.550797 3656.01001 95.043777 2541.030029 95.049667 40920.171875 96.0812 8218.019531 98.024162 63662.050781 99.092003 2329.719971 100.039864 38379.25 103.075798 10774.900391 105.070587 5095.959961 112.076103 4430.27002 113.06012 20576.619141 116.026314 4515.52002 116.034607 113315.15625 117.070229 24426.470703 119.085121 1961.640015 120.91407 1737.420044 123.091949 6757.859863 124.075928 144089.703125 124.08345 2718.409912 124.085281 4182.950195 124.094231 4055.159912 128.033905 4960.779785 129.102203 3432.25 130.086212 3153.320068 131.070007 4229.27002 131.085434 4642.060059 134.072739 4281.0 142.08638 191358.53125 156.101898 10636.820312 159.116898 113186.09375 160.096878 2868.850098 160.119888 2431.820068 166.086288 15644.0 172.097351 2405.47998 174.111984 2402.77002 177.127716 8070.310059 184.096817 165029.609375 202.068283 13779.80957 202.076233 10886.830078 202.107376 1871768.75 202.138855 8953.490234 202.146729 14653.160156 202.15741 5296.680176 203.110855 8355.129883 203.41214 2024.150024 220.118103 28788.400391 304.208313 2459.330078 334.788635 2255.060059 344.693329 2170.5 353.249969 2706.909912 388.212158 4104.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016289633 PEPMASS=424.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(26)16-8-6-15(7-9-16)14(3)21(29)30-12-22(4,5)19(27)20(28)23-11-10-17(24)25/h6-9,13-14,18-19,26-27H,10-12H2,1-5H3,(H,23,28)(H,24,25) INCHIAUX=GMIBFEQJRSRXEO-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289633 SCANS=9263 51.50021 1474.199951 53.909161 1422.099976 55.05505 1555.26001 67.055191 1687.670044 69.652977 1429.449951 72.045174 2130.26001 73.029167 2033.290039 90.055649 8820.94043 91.054626 2361.909912 92.549339 9253.179688 92.555603 3870.379883 95.04966 4118.359863 96.324577 1699.72998 98.024117 4561.879883 100.039619 4729.27002 101.412651 1557.140015 105.070381 2439.280029 113.060677 2391.76001 114.813766 1585.140015 116.034607 13362.179688 117.069962 17589.160156 119.338547 1724.140015 123.091873 2193.790039 124.076019 20154.029297 131.085693 3246.679932 134.072815 3620.590088 142.086319 18181.199219 142.133865 1687.939941 152.220001 1532.880005 159.116837 131162.140625 159.127151 2268.02002 165.143463 1685.060059 166.086487 2701.189941 177.127487 6913.620117 184.096893 24840.580078 191.654495 1633.189941 202.107346 208257.78125 207.846939 1649.530029 220.118011 16750.939453 262.531433 1779.73999 263.154633 1745.109985 353.246948 2604.550049 371.256897 4007.47998 378.126129 2201.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016289635 PEPMASS=446.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Pantothenic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H33NO7/c1-13(2)18(26)16-8-6-15(7-9-16)14(3)21(29)30-12-22(4,5)19(27)20(28)23-11-10-17(24)25/h6-9,13-14,18-19,26-27H,10-12H2,1-5H3,(H,23,28)(H,24,25) INCHIAUX=GMIBFEQJRSRXEO-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289635 SCANS=9264 52.219009 1412.030029 60.934391 1524.140015 62.067211 1336.76001 67.070923 1617.359985 73.919121 1584.75 75.474663 1365.72998 82.756149 1687.420044 90.622009 1502.51001 92.549339 6678.439941 92.555763 3466.570068 98.024178 1625.369995 100.039787 1918.630005 117.069901 2469.080078 123.09169 1686.380005 124.075989 4504.569824 129.101654 1711.410034 139.811203 1853.650024 142.086212 6994.620117 159.116684 3014.600098 168.027893 2052.76001 194.079102 7875.589844 196.183441 1981.119995 202.107162 16340.480469 224.089233 84413.0625 224.111343 3409.659912 245.114822 5520.839844 262.859131 1693.390015 316.151642 2243.340088 329.070709 2245.72998 329.172577 6111.140137 331.096161 2004.98999 375.176697 2161.810059 428.202759 10650.719727 446.21463 230298.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016289637 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-16(29)19(31)23(15(28)8-26)38-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17-,18?,19-,20-,21+,22-,23-,25-/m1/s1 INCHIAUX=ALOJVLTYNRHPLO-OWSKBYRBSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289637 SCANS=9265 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289639 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-17(9-27)37-25(22(34)21(23)33)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23+,25-/m0/s1 INCHIAUX=ZFBXTNACGQENSF-SNFHQDEVSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289639 SCANS=9266 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289641 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-17(9-27)37-25(22(34)21(23)33)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23+,25-/m0/s1 INCHIAUX=ZFBXTNACGQENSF-SNFHQDEVSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289641 SCANS=9267 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289643 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-21(33)17(9-27)37-25(22(23)34)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22-,23+,25+/m1/s1 INCHIAUX=QQSSRFZGWOAFSP-CIVPQWRCSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289643 SCANS=9268 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289645 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-21(33)17(9-27)37-25(22(23)34)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22-,23+,25+/m1/s1 INCHIAUX=QQSSRFZGWOAFSP-CIVPQWRCSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289645 SCANS=9269 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289647 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H](C(O)CO)[C@@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(24)13-6-4-12(5-7-13)11(3)19(26)27-18(15(23)9-21)17(25)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15?,16?,17+,18+/m1/s1 INCHIAUX=GWICPQVIVMDOGW-XYKADOQVSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289647 SCANS=9270 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016289649 PEPMASS=507.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Quercetin (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H26O9/c1-13(2)24(32)16-6-4-15(5-7-16)14(3)28(35)36-18-11-21(31)23-22(12-18)37-27(26(34)25(23)33)17-8-9-19(29)20(30)10-17/h4-14,24,29-32,34H,1-3H3 INCHIAUX=FUSNATIYHGBMJD-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289649 SCANS=9271 50.161709 3397.669922 53.840759 3723.540039 55.055069 70473.046875 65.541382 3838.550049 70.681641 4136.660156 71.046249 6847.580078 71.049889 71734.40625 75.761017 6168.47998 77.827362 4085.860107 79.054916 27227.259766 81.070534 23194.349609 91.054771 190398.765625 91.060448 8906.540039 92.54847 15227.530273 92.555 19184.5 93.070412 15048.860352 103.054787 16081.049805 105.070297 441301.21875 107.049507 41286.789062 107.085854 19854.300781 111.007881 11407.959961 114.862617 4560.120117 115.054413 37816.691406 116.06234 5930.850098 117.070183 698217.125 117.076797 8602.349609 119.085617 11808.150391 121.028717 19035.660156 121.064819 10774.349609 128.06218 6872.069824 129.069809 28028.810547 129.102127 5126.970215 130.077713 27836.699219 131.085587 153897.84375 133.06488 19613.970703 133.101105 11870.459961 134.072708 384863.84375 135.080307 57895.089844 137.023346 60490.550781 142.077087 4806.290039 143.085373 6278.660156 144.093414 40790.859375 145.064987 84440.8125 149.023865 5847.490234 153.018173 62329.171875 157.1017 9212.660156 159.065918 8325.879883 159.081085 20538.189453 159.089447 30983.410156 159.116837 5278100.5 159.137741 27537.980469 159.144348 38002.628906 159.159882 9597.129883 159.174881 6325.330078 160.119431 8353.80957 161.060196 6192.040039 163.039017 9234.490234 165.018173 42833.988281 166.025742 8336.169922 172.087952 7369.930176 173.059982 6729.950195 177.12735 1082255.75 183.029495 9180.709961 187.11171 266419.34375 201.054398 30446.539062 205.048294 5413.319824 219.065018 8355.389648 229.04924 81532.617188 247.059875 16111.620117 257.044189 61238.75 274.046753 21881.109375 285.03949 32660.089844 303.049683 3509917.0 303.106598 26024.220703 303.12088 26995.150391 303.141876 9251.160156 303.993195 5283.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016289651 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-17(9-27)37-25(22(34)21(23)33)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22-,23-,25+/m1/s1 INCHIAUX=ZFBXTNACGQENSF-FJZSAGFRSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289651 SCANS=9272 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289653 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-17(9-27)37-25(22(34)21(23)33)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22-,23-,25+/m1/s1 INCHIAUX=ZFBXTNACGQENSF-FJZSAGFRSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289653 SCANS=9273 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289655 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-22(15(29)8-26)23(16(30)9-27)38-25-21(34)20(33)19(32)17(10-28)36-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19-,20-,21+,22+,23+,25-/m0/s1 INCHIAUX=RQOUVVHKELNXRT-YVMYZDAZSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289655 SCANS=9274 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289657 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-21(34)20(33)17(10-28)36-25(23)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21-,22+,23+,25-/m0/s1 INCHIAUX=YKYNUPMQQKLGMO-NADPLPDESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289657 SCANS=9275 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289659 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-9-15(22)18(25)17(24)14(21)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15?,16?,17+,18+/m1/s1 INCHIAUX=AAEMSWDLYKNTSV-XYKADOQVSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289659 SCANS=9276 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016289662 PEPMASS=507.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Quercetin (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H26O9/c1-13(2)24(33)16-6-4-15(5-7-16)14(3)28(35)37-27-25(34)23-21(32)11-18(29)12-22(23)36-26(27)17-8-9-19(30)20(31)10-17/h4-14,24,29-33H,1-3H3 INCHIAUX=HQXQBTZGGKRTCA-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289662 SCANS=9277 50.161709 3397.669922 53.840759 3723.540039 55.055069 70473.046875 65.541382 3838.550049 70.681641 4136.660156 71.046249 6847.580078 71.049889 71734.40625 75.761017 6168.47998 77.827362 4085.860107 79.054916 27227.259766 81.070534 23194.349609 91.054771 190398.765625 91.060448 8906.540039 92.54847 15227.530273 92.555 19184.5 93.070412 15048.860352 103.054787 16081.049805 105.070297 441301.21875 107.049507 41286.789062 107.085854 19854.300781 111.007881 11407.959961 114.862617 4560.120117 115.054413 37816.691406 116.06234 5930.850098 117.070183 698217.125 117.076797 8602.349609 119.085617 11808.150391 121.028717 19035.660156 121.064819 10774.349609 128.06218 6872.069824 129.069809 28028.810547 129.102127 5126.970215 130.077713 27836.699219 131.085587 153897.84375 133.06488 19613.970703 133.101105 11870.459961 134.072708 384863.84375 135.080307 57895.089844 137.023346 60490.550781 142.077087 4806.290039 143.085373 6278.660156 144.093414 40790.859375 145.064987 84440.8125 149.023865 5847.490234 153.018173 62329.171875 157.1017 9212.660156 159.065918 8325.879883 159.081085 20538.189453 159.089447 30983.410156 159.116837 5278100.5 159.137741 27537.980469 159.144348 38002.628906 159.159882 9597.129883 159.174881 6325.330078 160.119431 8353.80957 161.060196 6192.040039 163.039017 9234.490234 165.018173 42833.988281 166.025742 8336.169922 172.087952 7369.930176 173.059982 6729.950195 177.12735 1082255.75 183.029495 9180.709961 187.11171 266419.34375 201.054398 30446.539062 205.048294 5413.319824 219.065018 8355.389648 229.04924 81532.617188 247.059875 16111.620117 257.044189 61238.75 274.046753 21881.109375 285.03949 32660.089844 303.049683 3509917.0 303.106598 26024.220703 303.12088 26995.150391 303.141876 9251.160156 303.993195 5283.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016289664 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-9-15(27)19(30)20(31)16(28)10-37-25-23(34)22(33)21(32)17(8-26)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=YCAXYJRQQOVWTQ-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289664 SCANS=9278 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289666 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-9-15(27)19(30)20(31)16(28)10-37-25-23(34)22(33)21(32)17(8-26)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=YCAXYJRQQOVWTQ-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289666 SCANS=9279 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289668 PEPMASS=507.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Quercetin (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H26O9/c1-13(2)24(32)16-6-4-15(5-7-16)14(3)28(35)37-22-12-18(29)11-21-23(22)25(33)26(34)27(36-21)17-8-9-19(30)20(31)10-17/h4-14,24,29-32,34H,1-3H3 INCHIAUX=AJGIYPGLZZCOQK-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289668 SCANS=9280 50.161709 3397.669922 53.840759 3723.540039 55.055069 70473.046875 65.541382 3838.550049 70.681641 4136.660156 71.046249 6847.580078 71.049889 71734.40625 75.761017 6168.47998 77.827362 4085.860107 79.054916 27227.259766 81.070534 23194.349609 91.054771 190398.765625 91.060448 8906.540039 92.54847 15227.530273 92.555 19184.5 93.070412 15048.860352 103.054787 16081.049805 105.070297 441301.21875 107.049507 41286.789062 107.085854 19854.300781 111.007881 11407.959961 114.862617 4560.120117 115.054413 37816.691406 116.06234 5930.850098 117.070183 698217.125 117.076797 8602.349609 119.085617 11808.150391 121.028717 19035.660156 121.064819 10774.349609 128.06218 6872.069824 129.069809 28028.810547 129.102127 5126.970215 130.077713 27836.699219 131.085587 153897.84375 133.06488 19613.970703 133.101105 11870.459961 134.072708 384863.84375 135.080307 57895.089844 137.023346 60490.550781 142.077087 4806.290039 143.085373 6278.660156 144.093414 40790.859375 145.064987 84440.8125 149.023865 5847.490234 153.018173 62329.171875 157.1017 9212.660156 159.065918 8325.879883 159.081085 20538.189453 159.089447 30983.410156 159.116837 5278100.5 159.137741 27537.980469 159.144348 38002.628906 159.159882 9597.129883 159.174881 6325.330078 160.119431 8353.80957 161.060196 6192.040039 163.039017 9234.490234 165.018173 42833.988281 166.025742 8336.169922 172.087952 7369.930176 173.059982 6729.950195 177.12735 1082255.75 183.029495 9180.709961 187.11171 266419.34375 201.054398 30446.539062 205.048294 5413.319824 219.065018 8355.389648 229.04924 81532.617188 247.059875 16111.620117 257.044189 61238.75 274.046753 21881.109375 285.03949 32660.089844 303.049683 3509917.0 303.106598 26024.220703 303.12088 26995.150391 303.141876 9251.160156 303.993195 5283.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016289670 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H](CO)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-17(10-28)20(32)23(15(29)8-26)38-25-22(34)21(33)19(31)16(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17+,18?,19+,20-,21+,22-,23-,25+/m1/s1 INCHIAUX=YFFFZDGOHBJIIP-KTWDRYQASA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289670 SCANS=9281 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289672 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-20(33)17(10-28)36-25(21(23)34)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21+,22+,23-,25-/m0/s1 INCHIAUX=ZGRBHJGZFZQXSG-SFIOQCIJSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289672 SCANS=9282 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289674 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(19(31)15(28)8-26)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21+,22-,23-,25+/m1/s1 INCHIAUX=WPJKFFDBYMRKCU-MCZCCIEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289674 SCANS=9283 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289676 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(19(31)15(28)8-26)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21+,22-,23-,25+/m1/s1 INCHIAUX=WPJKFFDBYMRKCU-MCZCCIEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289676 SCANS=9284 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289678 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-16(29)19(31)23(15(28)8-26)38-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17-,18?,19-,20+,21+,22-,23-,25+/m1/s1 INCHIAUX=ALOJVLTYNRHPLO-HUOMCHIASA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289678 SCANS=9285 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289681 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-22(34)21(33)17(9-27)37-25(23)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=QEIYISWFWCUOLF-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289681 SCANS=9286 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289683 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23-22(34)21(33)17(9-27)37-25(23)36-10-16(29)20(32)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=QEIYISWFWCUOLF-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289683 SCANS=9287 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289685 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-10-17-21(32)22(33)23(34)25(38-17)37-9-16(28)20(31)19(30)15(27)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=JQAFQWLXGBBLPP-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289685 SCANS=9288 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289687 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-10-17-21(32)22(33)23(34)25(38-17)37-9-16(28)20(31)19(30)15(27)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=JQAFQWLXGBBLPP-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289687 SCANS=9289 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289689 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(15(28)8-26)19(31)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25-/m0/s1 INCHIAUX=CLKHGDRTDLJPFO-YERUWZOESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289689 SCANS=9290 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289691 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(15(28)8-26)19(31)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25-/m0/s1 INCHIAUX=CLKHGDRTDLJPFO-YERUWZOESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289691 SCANS=9291 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289693 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-16(29)23(19(31)15(28)8-26)38-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21-,22+,23+,25-/m0/s1 INCHIAUX=STANTYNOXBPXGU-NADPLPDESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289693 SCANS=9292 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289695 PEPMASS=507.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Quercetin (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C28H26O9/c1-13(2)24(32)16-6-4-15(5-7-16)14(3)28(35)37-21-10-17(8-9-19(21)30)27-26(34)25(33)23-20(31)11-18(29)12-22(23)36-27/h4-14,24,29-32,34H,1-3H3 INCHIAUX=VHRMUCWUHOFCCF-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289695 SCANS=9293 50.161709 3397.669922 53.840759 3723.540039 55.055069 70473.046875 65.541382 3838.550049 70.681641 4136.660156 71.046249 6847.580078 71.049889 71734.40625 75.761017 6168.47998 77.827362 4085.860107 79.054916 27227.259766 81.070534 23194.349609 91.054771 190398.765625 91.060448 8906.540039 92.54847 15227.530273 92.555 19184.5 93.070412 15048.860352 103.054787 16081.049805 105.070297 441301.21875 107.049507 41286.789062 107.085854 19854.300781 111.007881 11407.959961 114.862617 4560.120117 115.054413 37816.691406 116.06234 5930.850098 117.070183 698217.125 117.076797 8602.349609 119.085617 11808.150391 121.028717 19035.660156 121.064819 10774.349609 128.06218 6872.069824 129.069809 28028.810547 129.102127 5126.970215 130.077713 27836.699219 131.085587 153897.84375 133.06488 19613.970703 133.101105 11870.459961 134.072708 384863.84375 135.080307 57895.089844 137.023346 60490.550781 142.077087 4806.290039 143.085373 6278.660156 144.093414 40790.859375 145.064987 84440.8125 149.023865 5847.490234 153.018173 62329.171875 157.1017 9212.660156 159.065918 8325.879883 159.081085 20538.189453 159.089447 30983.410156 159.116837 5278100.5 159.137741 27537.980469 159.144348 38002.628906 159.159882 9597.129883 159.174881 6325.330078 160.119431 8353.80957 161.060196 6192.040039 163.039017 9234.490234 165.018173 42833.988281 166.025742 8336.169922 172.087952 7369.930176 173.059982 6729.950195 177.12735 1082255.75 183.029495 9180.709961 187.11171 266419.34375 201.054398 30446.539062 205.048294 5413.319824 219.065018 8355.389648 229.04924 81532.617188 247.059875 16111.620117 257.044189 61238.75 274.046753 21881.109375 285.03949 32660.089844 303.049683 3509917.0 303.106598 26024.220703 303.12088 26995.150391 303.141876 9251.160156 303.993195 5283.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016289697 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(15(28)8-26)19(31)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21+,22-,23-,25+/m1/s1 INCHIAUX=CLKHGDRTDLJPFO-MCZCCIEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289697 SCANS=9294 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289699 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)38-23(15(28)8-26)19(31)16(29)10-36-25-22(34)21(33)20(32)17(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21+,22-,23-,25+/m1/s1 INCHIAUX=CLKHGDRTDLJPFO-MCZCCIEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289699 SCANS=9295 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289701 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-17(10-28)36-25(21(34)20(23)33)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23+,25+/m0/s1 INCHIAUX=WODDSOONKBYWDF-DITSCCTQSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289701 SCANS=9296 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289703 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@H](O)[C@@H](O)C(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-9-15(22)18(25)17(24)14(21)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14?,15-,16?,17+,18+/m1/s1 INCHIAUX=AAEMSWDLYKNTSV-FVZXPAEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289703 SCANS=9297 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016289705 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-15(9-21)18(25)17(24)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15?,16?,17+,18+/m1/s1 INCHIAUX=ZEJXPEYZUFBFBR-XYKADOQVSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289705 SCANS=9298 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016289708 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-16(8-26)20(31)19(30)15(28)10-36-25-23(34)22(33)21(32)17(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=NGFQBOAUZANOJE-RYEZLORLSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289708 SCANS=9299 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289710 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-16(8-26)20(31)19(30)15(28)10-36-25-23(34)22(33)21(32)17(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=NGFQBOAUZANOJE-RYEZLORLSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289710 SCANS=9300 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289712 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-17(10-28)23(19(31)15(29)8-26)38-25-22(34)21(33)20(32)16(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25+/m0/s1 INCHIAUX=LYUTZVWFIPRGMS-FLTDTPKBSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289712 SCANS=9301 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289714 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-10-17-21(32)22(33)23(34)25(38-17)37-9-16(28)20(31)19(30)15(27)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=JQAFQWLXGBBLPP-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289714 SCANS=9302 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289716 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-10-17-21(32)22(33)23(34)25(38-17)37-9-16(28)20(31)19(30)15(27)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22-,23+,25-/m0/s1 INCHIAUX=JQAFQWLXGBBLPP-GFWCDCNMSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289716 SCANS=9303 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289718 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-9-15(27)19(30)20(31)16(28)10-37-25-23(34)22(33)21(32)17(8-26)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=YCAXYJRQQOVWTQ-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289718 SCANS=9304 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289720 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)36-9-15(27)19(30)20(31)16(28)10-37-25-23(34)22(33)21(32)17(8-26)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=YCAXYJRQQOVWTQ-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289720 SCANS=9305 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289721 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-16(8-26)20(31)19(30)15(28)10-36-25-23(34)22(33)21(32)17(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=NGFQBOAUZANOJE-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289721 SCANS=9306 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289724 PEPMASS=566.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Isomalt (known isomers: 17; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(29)14-6-4-13(5-7-14)12(3)24(35)37-16(8-26)20(31)19(30)15(28)10-36-25-23(34)22(33)21(32)17(9-27)38-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17-,18?,19-,20-,21-,22+,23-,25+/m1/s1 INCHIAUX=NGFQBOAUZANOJE-OHQBVOKKSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289724 SCANS=9307 53.039631 15331.450195 55.018742 17791.300781 55.05521 49384.730469 57.03442 69445.109375 61.029259 79352.851562 67.084869 8267.290039 69.030388 16605.320312 69.034317 728599.125 69.038223 19953.130859 71.049927 51398.910156 73.029053 24845.820312 81.034241 114563.929688 81.070282 10664.469727 81.999977 10222.049805 83.049858 311129.65625 85.029091 343344.375 85.132469 8984.120117 87.04464 118908.203125 91.039513 49303.820312 91.054688 84716.40625 92.549202 30290.759766 92.555367 17228.279297 97.028954 194521.03125 98.032578 13348.400391 99.044609 188883.15625 99.073212 10902.570312 101.060188 19581.169922 103.039352 88962.796875 105.070107 35556.039062 107.049561 23392.619141 109.028618 38261.820312 111.044434 496013.1875 111.052254 14850.0 115.054733 28456.130859 117.055939 30467.300781 117.070213 895246.4375 117.082428 16288.019531 119.08622 12569.790039 123.964348 10181.900391 127.039223 133083.0 128.042526 10970.639648 129.054779 1270820.125 129.070267 37677.210938 131.085541 119991.382812 143.08493 10588.25 144.093597 29503.779297 145.049591 133081.875 147.065247 888127.6875 147.0802 92405.90625 155.085739 18837.630859 157.101242 27952.25 159.082153 23683.949219 159.089615 72916.34375 159.116867 9624599.0 159.138123 31885.679688 159.144485 64927.460938 160.120178 137812.75 161.123642 30735.619141 161.652634 10553.349609 163.075211 129180.171875 165.061401 25541.380859 165.075775 831719.4375 165.090286 17176.560547 167.070572 10648.320312 169.101761 32193.589844 175.060471 17195.310547 177.090744 14606.759766 183.086319 930804.0625 183.103455 15513.540039 187.111923 67506.09375 201.126755 10871.709961 205.107803 6554.209961 205.12233 368587.625 267.139008 19137.410156 285.149048 16857.019531 331.153961 124196.890625 333.169464 1810538.0 333.632935 12911.070312 349.164795 223587.234375 351.180023 720241.625 351.224457 23031.119141 376.633362 11439.259766 415.588135 11253.990234 495.222076 39568.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289726 PEPMASS=404.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Sorbitol (known isomers: 5; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)CO)[C@@H](O)C(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(24)13-6-4-12(5-7-13)11(3)19(26)27-18(15(23)9-21)17(25)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14?,15-,16?,17+,18+/m1/s1 INCHIAUX=GWICPQVIVMDOGW-FVZXPAEESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289726 SCANS=9308 53.039631 4909.160156 55.018761 11202.339844 55.055099 36449.171875 57.03447 37469.851562 59.050121 4109.5 61.029301 36227.011719 66.092827 2435.439941 66.835388 2777.610107 67.055077 3135.850098 69.034332 411750.65625 71.04995 31876.330078 73.029282 13819.339844 77.039627 3346.439941 81.034203 47539.980469 81.038841 3142.219971 81.070503 6619.75 83.049843 204296.390625 84.081573 2959.830078 85.029099 152078.09375 86.097183 7697.52002 87.039703 5685.899902 87.044693 68890.148438 91.039703 24692.990234 91.044518 3150.129883 91.054893 55180.050781 92.548012 5818.390137 92.554283 14874.19043 93.034157 3424.0 97.029022 6570.25 99.044594 70935.007812 99.050583 2368.870117 101.060158 9399.05957 103.039421 72727.023438 105.070374 44526.640625 107.049744 10724.509766 109.028877 9663.219727 110.032051 3974.669922 111.03849 5301.100098 111.044449 283165.0 115.054581 19643.279297 116.062843 2704.689941 117.055962 11272.089844 117.070221 553006.5625 118.073486 3685.72998 119.08567 7773.22998 128.061417 7711.779785 129.035034 4673.75 129.05481 846883.4375 129.070419 22224.550781 130.077988 9163.910156 131.085754 94338.476562 134.072952 24149.599609 135.08046 9312.740234 144.093353 21911.199219 147.065262 458299.875 147.080032 39295.761719 157.101974 6287.330078 159.081558 14630.730469 159.089722 41136.839844 159.095123 35267.308594 159.116913 5107323.5 159.138794 21427.900391 159.144562 33555.019531 159.160049 5998.810059 159.167862 4164.370117 160.120178 42077.730469 161.123459 25124.119141 163.074829 25017.949219 165.075775 437613.71875 177.127457 120850.0 178.13002 4726.02002 179.133987 4825.100098 180.222153 3248.919922 183.086014 3544.889893 187.111984 23117.669922 205.122543 71696.46875 207.065399 4312.870117 267.13858 6951.080078 269.144653 9685.429688 279.264099 2857.790039 315.157806 11656.179688 333.169495 673627.0625 351.134674 5089.779785 351.180054 301499.15625 351.216309 5345.189941 374.017181 3198.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016289728 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@H]1O[C@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-10-17-20(32)21(33)22(34)25(37-17)38-23(16(29)9-27)19(31)15(28)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21-,22+,23+,25+/m0/s1 INCHIAUX=TYHAMIZPVAWFFU-FLTDTPKBSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289728 SCANS=9309 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289730 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-17(10-28)23(19(31)15(29)8-26)38-25-22(34)21(33)20(32)16(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21-,22+,23+,25-/m0/s1 INCHIAUX=LYUTZVWFIPRGMS-NADPLPDESA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289730 SCANS=9310 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289732 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)[C@@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-22(15(29)8-26)23(16(30)9-27)38-25-21(34)20(33)19(32)17(10-28)36-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20-,21+,22+,23+,25+/m0/s1 INCHIAUX=RQOUVVHKELNXRT-OSPLTUJRSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289732 SCANS=9311 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289734 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Lactitiol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@@H]1CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-17(10-28)36-25(21(34)20(23)33)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23-,25-/m0/s1 INCHIAUX=WODDSOONKBYWDF-GNXJQWLNSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289734 SCANS=9312 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289736 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H](CO)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(30)14-6-4-13(5-7-14)12(3)24(35)36-17(10-28)20(32)23(15(29)8-26)38-25-22(34)21(33)19(31)16(9-27)37-25/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16-,17+,18?,19-,20-,21+,22-,23-,25-/m1/s1 INCHIAUX=YFFFZDGOHBJIIP-YLAMCDKGSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289736 SCANS=9313 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289737 PEPMASS=527.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Capsaicin (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C31H43NO5/c1-21(2)11-9-7-8-10-12-29(33)32-20-24-13-18-27(28(19-24)36-6)37-31(35)23(5)25-14-16-26(17-15-25)30(34)22(3)4/h9,11,13-19,21-23,30,34H,7-8,10,12,20H2,1-6H3,(H,32,33)/b11-9+ INCHIAUX=YJJCWJFEZYPBIT-PKNBQFBNSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289737 SCANS=9314 51.023991 85664.953125 54.700939 195869.0 55.055199 138447.6875 66.047409 77138.078125 69.070602 291215.28125 71.049667 131092.59375 79.054863 111785.820312 79.746719 70016.273438 81.070549 261745.65625 91.054993 683229.5 92.549683 357588.84375 93.07058 233195.859375 94.041718 144987.828125 95.086014 235482.0 97.065224 262714.65625 100.076103 87579.9375 103.054642 255022.40625 105.070343 927640.0 107.085777 457796.0 107.653267 76378.710938 109.064949 85619.21875 109.10157 261379.421875 114.091682 190934.703125 115.054367 234779.359375 116.062576 93564.023438 117.058098 116403.617188 117.070213 7277637.0 117.08239 115155.578125 119.085693 132945.515625 122.036377 804459.0 123.116402 102568.359375 126.09166 237431.375 128.062195 173484.640625 129.070038 775411.8125 130.077774 127519.453125 131.049255 266578.96875 131.085602 1038212.125 131.141464 73873.851562 133.101242 514251.09375 134.072662 412192.09375 135.080292 101368.09375 135.116928 1160234.125 136.075714 413444.21875 137.037933 280946.625 137.042709 323973.34375 137.059769 51527052.0 137.081696 372068.5625 137.101135 93184.09375 137.572586 84832.65625 138.063385 87389.726562 143.085495 370709.1875 144.093185 304410.78125 145.065018 166663.078125 145.101257 348671.9375 147.116913 304313.40625 148.05217 213796.953125 151.075363 489945.78125 151.111984 353572.5 153.127533 1501952.125 156.093292 81682.203125 157.101593 115882.851562 159.08992 336583.28125 159.116882 52491852.0 159.137939 210838.96875 159.144501 371884.03125 160.121155 99257.382812 161.132629 156794.0625 163.075272 328962.6875 165.091156 140094.5 165.127167 185535.40625 168.138779 100661.960938 170.153839 3063145.25 171.057831 86676.148438 171.116714 493504.53125 173.131058 95361.523438 177.127441 1467107.625 182.140671 57527.519531 182.153961 4001816.25 187.11171 744331.4375 194.730789 77274.726562 204.138336 791507.3125 208.440033 88773.507812 221.09433 89816.992188 224.081253 80067.34375 240.115341 225820.890625 259.533173 83008.25 280.146027 111358.476562 288.196198 98803.90625 295.16922 12039158.0 306.16922 110512.34375 306.206238 6770838.5 313.179718 161823.46875 323.166077 175774.1875 356.258423 334943.9375 492.310822 3852550.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289739 PEPMASS=549.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Maltitol (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)O[C@H](CO)[C@H]1O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C25H40O13/c1-11(2)18(31)14-6-4-13(5-7-14)12(3)24(35)37-23-20(33)17(10-28)36-25(21(23)34)38-22(16(30)9-27)19(32)15(29)8-26/h4-7,11-12,15-23,25-34H,8-10H2,1-3H3/t12?,15-,16+,17+,18?,19+,20+,21+,22+,23-,25+/m0/s1 INCHIAUX=ZGRBHJGZFZQXSG-SRNWHHSTSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289739 SCANS=9315 53.03931 1964.540039 55.018749 2691.320068 55.05508 8454.639648 57.034279 8596.209961 58.296261 1706.300049 61.029221 5388.959961 69.030533 2349.860107 69.03434 85588.101562 70.037453 4424.359863 70.409149 2189.620117 71.049889 4395.410156 71.797913 1898.75 73.029099 3197.209961 81.034142 10664.669922 81.070236 2323.120117 83.045601 2952.620117 83.049858 36720.5 84.053101 4152.029785 85.029037 36999.808594 86.097351 4134.580078 87.044678 13163.200195 91.039543 5679.060059 91.054703 8107.009766 92.549042 2779.620117 92.554047 3480.98999 97.028847 9394.610352 99.044647 25750.240234 103.039627 10622.650391 105.070534 4065.51001 106.713303 1973.839966 109.028816 4885.430176 111.044388 54750.019531 112.04747 4173.609863 115.054657 4321.319824 116.884308 2451.530029 117.057381 2790.040039 117.070213 133881.859375 118.073486 14442.280273 119.086159 2043.900024 123.091812 4462.919922 127.039078 11516.19043 129.04039 2696.659912 129.044968 4460.830078 129.054825 149517.03125 129.070145 7584.649902 129.102371 13632.660156 130.058014 15993.040039 131.085541 19605.699219 138.58046 2064.179932 144.092712 4335.370117 145.049759 5381.180176 147.053467 3838.929932 147.065338 99312.273438 147.07991 15044.620117 148.068436 7314.339844 148.082718 2829.699951 157.101501 2861.459961 159.089691 6257.970215 159.116882 1121987.25 160.120193 194500.625 160.139648 2978.419922 163.075516 9291.320312 165.07579 75671.296875 166.079056 8609.80957 181.098267 2460.949951 183.069885 2924.100098 183.086365 58804.980469 184.089661 6784.279785 187.111969 5412.129883 188.116318 2340.320068 205.122482 18964.589844 206.124603 5248.5 331.153534 3914.540039 333.169403 165362.1875 334.172913 61803.078125 349.16452 7773.810059 350.168396 6558.629883 351.180115 25078.439453 352.183228 15596.860352 461.309265 2888.370117 490.336578 8787.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016289741 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Capsaicin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289741 SCANS=9316 51.023972 10155.549805 58.029591 8473.650391 62.60857 4012.100098 67.055023 7362.560059 67.970444 4044.97998 69.070732 21911.25 71.566093 5298.379883 77.039124 4670.240234 79.05481 15721.769531 81.070648 24200.140625 83.086067 6997.919922 84.081429 9955.049805 91.055107 22685.220703 92.549622 30711.150391 92.555908 8015.640137 93.070343 18483.710938 94.041748 62951.859375 95.049294 6494.959961 95.086052 11208.230469 96.390839 3860.629883 97.065086 12084.790039 100.005577 4407.149902 100.076523 7351.100098 102.121277 4967.77002 105.03389 6220.160156 105.07016 15888.540039 107.049538 14338.540039 107.085823 24296.859375 109.065262 9697.75 109.101372 52586.269531 111.081123 6560.509766 111.117393 7869.350098 114.091583 27925.080078 122.036507 346726.0 123.11718 9219.009766 126.091347 22888.099609 127.038963 4322.939941 133.101212 68415.453125 135.116913 70627.4375 137.025375 10398.80957 137.037827 45081.609375 137.04277 33445.460938 137.059784 7003590.0 137.077118 43444.128906 137.081665 45472.210938 137.088242 18967.740234 138.127884 8696.139648 147.11644 9442.580078 151.112137 34277.96875 153.127487 81278.953125 165.127625 7910.490234 170.1539 86935.140625 182.154022 170958.171875 182.166733 4201.060059 306.206573 12913.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016289743 PEPMASS=362.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Lactitiol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 INCHIAUX=VQHSOMBJVWLPSR-JVCRWLNRSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289743 SCANS=9317 53.948139 1383.719971 55.018681 3668.600098 55.055099 3181.959961 57.034302 5656.870117 61.029228 6404.319824 65.504204 1439.170044 69.030479 2154.840088 69.034309 59445.75 69.624863 1362.640015 71.049896 2851.280029 73.029297 3554.850098 80.089783 1687.969971 81.034073 4536.459961 83.049767 22741.570312 83.123093 1397.829956 85.02906 25307.619141 87.033318 2266.030029 87.044647 10215.230469 90.681793 1535.790039 91.039482 4909.890137 91.180313 1535.23999 92.550056 1805.310059 97.02874 4768.220215 98.893242 1377.26001 99.044502 20756.939453 103.039101 7619.709961 110.583527 1504.75 111.037231 3002.75 111.044403 37223.730469 117.054604 3309.290039 127.039139 7530.680176 129.046463 2258.350098 129.054718 84005.03125 145.049774 5978.490234 146.052567 2004.209961 147.053726 4080.530029 147.065186 66737.492188 162.276642 1539.47998 165.07579 70359.789062 183.086288 164623.984375 189.06839 1735.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016289745 PEPMASS=362.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Maltitol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@H](O)[C@@H](O)[C@]([C@H](O)CO)([H])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289745 SCANS=9318 53.948139 1383.719971 55.018681 3668.600098 55.055099 3181.959961 57.034302 5656.870117 61.029228 6404.319824 65.504204 1439.170044 69.030479 2154.840088 69.034309 59445.75 69.624863 1362.640015 71.049896 2851.280029 73.029297 3554.850098 80.089783 1687.969971 81.034073 4536.459961 83.049767 22741.570312 83.123093 1397.829956 85.02906 25307.619141 87.033318 2266.030029 87.044647 10215.230469 90.681793 1535.790039 91.039482 4909.890137 91.180313 1535.23999 92.550056 1805.310059 97.02874 4768.220215 98.893242 1377.26001 99.044502 20756.939453 103.039101 7619.709961 110.583527 1504.75 111.037231 3002.75 111.044403 37223.730469 117.054604 3309.290039 127.039139 7530.680176 129.046463 2258.350098 129.054718 84005.03125 145.049774 5978.490234 146.052567 2004.209961 147.053726 4080.530029 147.065186 66737.492188 162.276642 1539.47998 165.07579 70359.789062 183.086288 164623.984375 189.06839 1735.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016289747 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pantothenic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(CO)C(C(=O)NCCC(=O)O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=OH_IBU_Food_OH.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289747 SCANS=9319 57.070862 7578.259766 57.591782 1141.790039 58.065899 2319.590088 59.04995 5563.77002 60.552311 1261.180054 67.055023 7728.560059 68.169273 1258.089966 68.420868 1197.699951 69.070671 7482.359863 70.02948 6275.629883 72.045197 19241.089844 73.02919 3971.860107 74.024513 3701.22998 83.049973 2571.810059 85.065422 23971.660156 85.506866 1353.47998 86.097069 12326.570312 87.080971 4777.22998 90.055603 254184.359375 92.551941 7858.620117 95.049721 16457.640625 96.081299 4310.819824 98.024223 22777.560547 98.060532 5617.060059 100.039917 7259.72998 103.075867 24450.449219 111.092033 1908.569946 111.316254 1295.72998 112.076447 2408.139893 113.059929 9277.490234 116.027428 1112.22998 116.034554 66042.65625 117.653831 1205.47998 118.050247 1819.189941 121.076233 2153.47998 122.083862 2156.379883 123.091919 4037.199951 124.069344 929.719971 124.075951 66777.4375 130.086578 1800.829956 131.070511 6692.649902 132.102142 1885.469971 133.101654 1350.5 141.102859 1392.640015 142.086304 32563.730469 156.102539 5420.160156 160.096863 10812.549805 166.085938 10591.139648 170.165833 2230.51001 174.112396 12466.839844 175.111877 2830.580078 184.079254 1811.689941 184.082169 1139.630005 184.096786 113259.476562 190.636642 2452.209961 202.090118 2133.5 202.107376 162633.34375 209.103729 1623.619995 220.118454 174821.6875 220.68985 1867.400024 225.172546 3185.689941 237.135147 8027.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016289749 PEPMASS=350.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-(aminomethyl)phenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccc(O)c1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H20FNO2/c1-15(22(26)24-14-16-6-5-9-19(25)12-16)18-10-11-20(21(23)13-18)17-7-3-2-4-8-17/h2-13,15,25H,14H2,1H3,(H,24,26) INCHIAUX=ZFQNBXAQHKPBGX-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289749 SCANS=9320 53.027779 1203.410034 58.35305 1395.910034 76.239098 1930.530029 79.054932 13442.179688 86.097237 2497.149902 88.689232 1550.52002 90.977463 2600.580078 92.547371 6337.839844 92.554024 6340.459961 95.049744 13354.169922 105.044998 3341.48999 107.049477 593866.5 108.052567 1963.02002 124.075844 11414.660156 127.035538 2120.360107 129.102402 2035.699951 142.699692 1678.77002 148.075806 4610.669922 148.549576 1453.199951 177.071014 1713.73999 178.077835 4986.120117 179.085648 10573.360352 183.06012 1962.560059 184.068588 3205.060059 197.076309 2520.320068 199.091736 110694.632812 211.091827 4421.379883 228.11853 7661.720215 233.107132 3467.02002 235.70607 1721.290039 256.112823 4637.97998 305.13324 9391.839844 322.191864 5009.180176 349.3573 1804.839966 350.109497 1588.319946 350.154938 161982.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016289751 PEPMASS=341.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_4-amino-1-methylpiperidine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CCN(C)CC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FN2O/c1-15(21(25)23-18-10-12-24(2)13-11-18)17-8-9-19(20(22)14-17)16-6-4-3-5-7-16/h3-9,14-15,18H,10-13H2,1-2H3,(H,23,25) INCHIAUX=ZSQPKFBOSNMSKE-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289751 SCANS=9321 50.290791 1134.119995 55.055031 7498.299805 56.05022 3443.209961 57.572071 1353.410034 67.055359 1360.790039 70.065872 17719.080078 70.66658 1457.880005 78.878777 1444.810059 86.096863 1814.469971 90.977173 1669.780029 92.548508 2295.300049 96.0812 10827.469727 98.096832 228901.671875 115.123207 12311.389648 121.044937 2595.699951 175.964996 1677.0 177.069794 2951.909912 178.077316 14123.610352 179.085342 38953.570312 183.060455 4189.620117 184.067932 14862.19043 197.076157 6859.129883 199.064758 2558.060059 199.076324 2126.090088 199.091537 166079.625 213.207642 2891.189941 235.483261 1672.369995 240.800812 1663.719971 310.159485 38276.320312 341.201782 459519.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016289753 PEPMASS=356.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_octylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C23H30FNO/c1-3-4-5-6-7-11-16-25-23(26)18(2)20-14-15-21(22(24)17-20)19-12-9-8-10-13-19/h8-10,12-15,17-18H,3-7,11,16H2,1-2H3,(H,25,26) INCHIAUX=FUSFQRFZWJBBMZ-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289753 SCANS=9322 57.070721 29175.630859 64.876404 3802.290039 65.651443 3809.040039 67.054848 4003.02002 69.458298 4348.540039 71.086166 34567.46875 88.112534 6232.910156 92.547234 9979.679688 92.553459 18170.060547 95.085648 4774.609863 103.054543 7723.620117 109.101517 10088.69043 119.540848 4423.490234 121.044693 8068.220215 121.065033 6006.649902 130.14473 7095.899902 130.159042 411212.375 130.169128 7216.410156 153.070221 32436.820312 153.41925 4578.689941 156.1745 13053.160156 159.060272 6647.430176 166.077988 10336.179688 171.060547 9001.299805 173.075363 21936.900391 177.070023 18541.919922 178.077621 143747.609375 179.072937 6323.72998 179.085312 387543.375 179.806839 6011.950195 181.101089 6836.370117 183.045898 8571.5 183.060425 62580.089844 184.068176 140869.03125 197.076248 97461.203125 197.094788 11839.240234 198.081314 5939.620117 199.053879 12196.110352 199.09166 2065197.5 201.108307 5684.330078 226.102905 6017.950195 227.126968 6185.490234 244.113129 29850.710938 314.190399 23879.310547 321.278809 16862.919922 328.234192 14764.019531 356.237915 1858229.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289754 PEPMASS=454.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1-aminopentadecane (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C30H44FNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-32-30(33)25(2)27-21-22-28(29(31)24-27)26-19-16-15-17-20-26/h15-17,19-22,24-25H,3-14,18,23H2,1-2H3,(H,32,33) INCHIAUX=YNALSNSCONSSQI-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289754 SCANS=9323 50.410789 4214.149902 50.480259 12825.570312 50.482868 167042.375 50.893459 3775.610107 52.8391 4260.259766 52.841881 4005.590088 52.84726 4492.080078 53.75705 4281.0 56.288971 3806.620117 57.07077 62380.800781 58.684109 4050.72998 71.086212 45051.621094 73.507492 4550.720215 85.101822 27176.550781 92.547539 9669.459961 92.553596 20119.330078 103.054359 7092.169922 121.045097 12101.019531 127.212631 4827.609863 153.069687 52110.019531 158.963989 23275.570312 159.05928 6123.600098 165.069687 5855.649902 166.077438 19695.0 171.060303 9516.030273 173.075699 28189.349609 173.756302 5777.399902 177.069687 33217.839844 178.077499 225020.703125 179.085297 647660.9375 183.060349 81459.578125 184.051346 6756.240234 184.068146 251223.640625 185.076904 6990.220215 195.080368 7736.569824 197.076294 143696.96875 197.095566 27228.490234 198.080368 19423.769531 199.054001 14301.910156 199.091599 2789060.75 201.106903 10554.549805 211.078033 10722.530273 212.060425 5154.97998 226.101913 12927.519531 226.251877 8022.439941 228.26828 430031.5625 244.112869 34604.148438 254.283798 15140.980469 412.452393 6004.75 426.343536 23172.730469 454.347168 3106749.25 472.374359 5280.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016289756 PEPMASS=284.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_Cyclopropylamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO/c1-12(18(21)20-15-8-9-15)14-7-10-16(17(19)11-14)13-5-3-2-4-6-13/h2-7,10-12,15H,8-9H2,1H3,(H,20,21) INCHIAUX=VFYPGSXZCJOOHM-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289756 SCANS=9324 51.733688 1177.369995 56.059811 1153.869995 58.06601 119189.703125 58.068871 2500.25 92.551323 3416.370117 103.054688 2122.189941 105.0914 1540.339966 113.926903 1753.339966 121.044899 3678.459961 129.071533 1600.319946 138.623703 1406.300049 159.022125 2716.050049 159.060089 2705.919922 171.060287 3967.01001 175.224991 1622.189941 177.070267 12732.669922 178.077606 94888.6875 178.093628 3091.139893 179.085419 156663.890625 180.809494 1442.98999 183.060333 28389.800781 184.068237 66950.140625 193.283829 1515.810059 197.076508 30675.710938 197.095596 5714.370117 198.080582 1403.890015 199.054001 2333.850098 199.091766 495159.71875 200.171982 1541.040039 284.14267 4756.040039 284.294525 3636.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016289758 PEPMASS=335.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-(aminomethyl)pyridine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cccnc1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H19FN2O/c1-15(21(25)24-14-16-6-5-11-23-13-16)18-9-10-19(20(22)12-18)17-7-3-2-4-8-17/h2-13,15H,14H2,1H3,(H,24,25) INCHIAUX=XTQOVHWBLUTUCV-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289758 SCANS=9325 52.298481 3359.5 54.901192 3398.409912 65.039337 38024.621094 79.042557 6435.299805 79.25692 3544.370117 80.050056 27685.849609 81.058151 7397.259766 82.065613 15517.55957 83.786919 16630.820312 92.049988 1037167.5 92.551178 7816.689941 93.053337 3620.050049 93.057793 122687.976562 103.054733 10733.110352 107.05484 5450.490234 107.060677 200699.828125 107.068024 6577.910156 108.04496 20894.919922 108.068619 22291.259766 109.076317 1110821.875 110.060303 98688.023438 111.031677 6851.830078 115.530006 4069.360107 118.065277 5246.930176 119.060677 17437.970703 121.044991 17255.230469 135.055389 71720.601562 135.195129 4268.890137 136.062943 70690.859375 137.046982 25884.570312 137.95369 4544.509766 143.188293 4348.509766 145.075943 74805.90625 146.060043 3921.600098 153.069382 7453.600098 159.060318 10987.469727 159.375549 4066.22998 166.078094 7746.919922 171.060272 15005.530273 177.069611 32606.679688 178.065796 2560.97998 178.077499 210660.9375 178.093018 7626.399902 179.085327 611825.9375 183.044312 5694.109863 183.060272 81467.53125 184.051102 6493.22998 184.068176 251508.21875 184.085052 6667.330078 185.076736 5416.350098 193.086929 4331.450195 196.068359 5344.569824 197.076309 135810.890625 197.095764 16498.789062 198.081024 8246.799805 199.054276 13888.459961 199.061295 8740.660156 199.09166 1595679.75 207.091141 4087.209961 274.100464 19461.740234 275.10965 23876.839844 281.005066 4689.470215 290.133331 53667.078125 301.1138 19380.769531 302.120728 13979.5 317.144501 119874.09375 334.997681 9286.410156 335.047089 14522.240234 335.070953 46665.679688 335.087341 30542.720703 335.154846 7081458.5 335.220917 44040.238281 335.238312 52630.441406 335.262238 17212.179688 335.285492 12186.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016289760 PEPMASS=342.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_heptylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H28FNO/c1-3-4-5-6-10-15-24-22(25)17(2)19-13-14-20(21(23)16-19)18-11-8-7-9-12-18/h7-9,11-14,16-17H,3-6,10,15H2,1-2H3,(H,24,25) INCHIAUX=ZHAGYQMUQVZWFR-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289760 SCANS=9326 54.366249 2696.879883 55.917511 3520.530029 56.141312 3532.800049 57.07077 64681.441406 58.06599 225202.328125 58.069 7870.560059 68.838509 3243.939941 77.039459 4321.259766 85.554497 4557.919922 92.548767 11781.69043 100.112488 1556528.375 103.054413 6334.959961 109.100891 4049.100098 113.697182 3813.0 116.143623 377390.8125 121.04525 5996.540039 123.116966 4633.310059 127.053093 3997.100098 135.116959 4483.779785 142.158752 20413.179688 152.062012 7996.189941 153.069733 40231.648438 159.041794 23724.119141 166.077881 12226.540039 167.086105 4689.72998 171.06076 9489.990234 173.075974 33836.730469 176.061874 23972.169922 177.069656 103148.453125 178.077499 160414.59375 178.093262 4841.850098 179.085312 449622.25 181.100861 4975.450195 183.060135 70000.023438 184.068192 160989.421875 185.076675 5518.859863 195.079742 9446.780273 196.068115 75534.382812 197.076019 1222379.25 197.091278 30355.060547 197.1138 8462.629883 198.081726 13183.599609 199.053879 10553.94043 199.091644 2009734.875 201.070679 11949.44043 201.107574 5018.970215 207.090393 4433.669922 211.079041 5490.680176 214.102264 7793.720215 215.086807 99755.820312 215.104004 3326.879883 219.732941 3736.699951 225.070602 29376.029297 226.102036 6885.180176 227.122543 55379.039062 229.098434 4112.189941 238.102203 21816.099609 243.081345 603657.0625 244.113144 22021.929688 256.149231 9422.080078 300.175568 15177.639648 307.263672 9331.450195 314.218658 10739.089844 342.222382 1738411.0 342.25531 19166.470703 342.306335 9928.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016289762 PEPMASS=302.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-amino-1-propanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H20FNO2/c1-13(18(22)20-10-5-11-21)15-8-9-16(17(19)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13,21H,5,10-11H2,1H3,(H,20,22) INCHIAUX=CIPVRGWDMRNTAL-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289762 SCANS=9327 53.061871 1198.709961 56.637779 1347.329956 58.065891 1670.079956 67.054909 1232.22998 70.065941 2276.280029 76.076431 7577.109863 88.039787 7896.060059 88.076202 2531.22998 92.548309 4763.939941 92.554512 2859.659912 106.050591 1622.859985 121.044884 3127.639893 153.070129 2545.409912 167.084915 2014.380005 170.052933 2088.72998 171.060471 5042.870117 177.069946 7273.910156 178.07756 42278.011719 179.085388 103720.789062 183.06044 18740.339844 184.068314 40231.089844 185.076019 1650.26001 193.058945 1577.920044 194.096725 4271.669922 197.07634 24984.929688 197.094589 3808.070068 198.071335 12426.740234 199.054184 4334.669922 199.091705 678442.0 212.085938 2331.25 214.102325 12744.259766 224.087158 5474.330078 241.138336 3642.679932 242.097595 6181.350098 260.079712 4297.160156 260.10791 174753.5 267.194061 2292.139893 284.293549 3474.659912 301.132935 1759.780029 302.103516 2436.929932 302.154816 99434.851562 302.275879 2570.840088 302.305878 42903.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016289764 PEPMASS=302.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-amino-1-propanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H20FNO2/c1-13(18(22)20-10-5-11-21)15-8-9-16(17(19)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13,21H,5,10-11H2,1H3,(H,20,22) INCHIAUX=CIPVRGWDMRNTAL-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289764 SCANS=9328 57.07085 1479.089966 58.06596 21364.050781 77.03952 1570.22998 86.09687 1648.569946 92.235992 2104.709961 92.54805 1812.459961 92.553108 3118.709961 96.947609 1580.76001 100.044746 1678.349976 103.054573 5842.839844 106.086563 2094.060059 109.273849 1431.73999 121.044868 10042.599609 129.10257 2181.110107 133.044571 2062.889893 145.144257 2231.939941 152.062134 3412.340088 153.069656 6448.709961 156.741516 1956.530029 159.060211 7751.109863 165.070053 3041.22998 166.077972 4884.72998 169.065201 1889.040039 171.060333 8202.540039 176.062393 5129.810059 177.069855 39455.308594 178.077606 300860.0 179.085388 360526.3125 183.060364 89790.546875 184.051376 3805.610107 184.068222 166005.984375 195.080795 3414.830078 196.068222 6199.620117 197.07634 69427.070312 197.09581 11644.75 197.112579 2568.070068 198.083496 3599.560059 199.04306 2596.050049 199.09169 1096105.875 240.231934 5827.580078 244.087631 1729.02002 251.846161 1711.52002 302.304779 18673.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016289766 PEPMASS=302.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-amino-1-propanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H20FNO2/c1-13(18(22)20-10-5-11-21)15-8-9-16(17(19)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13,21H,5,10-11H2,1H3,(H,20,22) INCHIAUX=CIPVRGWDMRNTAL-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289766 SCANS=9329 50.10281 1312.040039 58.06601 42596.050781 61.750141 1343.27002 67.623138 1363.689941 75.151558 1294.589966 76.076424 157261.921875 89.338982 1491.949951 92.548042 3520.120117 92.554008 2369.810059 103.054993 2420.550049 103.074333 1699.329956 115.197166 1507.069946 121.044937 3451.709961 129.102142 1714.410034 153.070175 2167.899902 157.039566 1642.780029 159.060638 2820.300049 166.078156 2351.840088 171.059952 3118.840088 173.911469 1408.140015 174.128052 2816.110107 177.068817 7817.310059 178.061401 2170.070068 178.07756 78938.820312 178.09346 3180.889893 179.085358 174386.265625 183.060287 26911.099609 184.051071 2736.209961 184.068222 74825.648438 188.876663 2100.540039 189.138397 7527.959961 190.164307 1677.900024 196.070663 1787.180054 197.076523 36118.089844 197.096268 6667.509766 198.083435 1982.420044 199.054092 5341.97998 199.09169 843747.25 228.119034 2037.849976 230.118195 1650.73999 237.909271 1815.290039 274.15509 6761.189941 284.144196 98589.296875 285.096283 2892.719971 285.128265 48595.910156 285.156982 1458.349976 302.154602 112944.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016289768 PEPMASS=312.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_cyclopentylamine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1CCCC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO/c1-14(20(23)22-17-9-5-6-10-17)16-11-12-18(19(21)13-16)15-7-3-2-4-8-15/h2-4,7-8,11-14,17H,5-6,9-10H2,1H3,(H,22,23) INCHIAUX=QLGQBGRASYMBNF-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289768 SCANS=9330 53.598598 2193.969971 58.357491 2399.110107 69.070686 51194.351562 71.052834 2630.919922 86.097054 103139.382812 92.550194 13700.94043 98.984879 3924.139893 103.054619 6341.609863 112.557022 2404.790039 121.045097 6451.399902 153.069595 3874.199951 159.060257 5635.149902 166.077606 3074.169922 171.060333 6656.77002 177.06955 16160.089844 178.077652 117935.796875 178.093597 4624.390137 179.085449 341855.96875 183.060287 57134.929688 184.068176 131705.71875 196.067795 7806.640137 197.076233 70919.257812 197.095688 11554.349609 198.080109 8356.379883 199.053391 13803.990234 199.091721 2250115.25 199.121536 10738.160156 199.130341 13126.919922 199.163406 3333.320068 207.088654 2607.060059 213.286224 2421.27002 226.102036 3859.050049 227.086029 4958.52002 228.118195 145087.046875 235.87178 2736.149902 244.113037 208763.984375 284.093933 3089.379883 284.171692 9932.650391 308.6203 3154.709961 312.175415 702687.5 312.250366 4745.5 312.336792 36885.871094 312.362671 33919.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016289770 PEPMASS=312.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCC1CC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO/c1-14(20(23)22-12-11-15-7-8-15)17-9-10-18(19(21)13-17)16-5-3-2-4-6-16/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H,22,23) INCHIAUX=PXUJNTVZFKXDPI-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289770 SCANS=9331 53.598598 2193.969971 58.357491 2399.110107 69.070686 51194.351562 71.052834 2630.919922 86.097054 103139.382812 92.550194 13700.94043 98.984879 3924.139893 103.054619 6341.609863 112.557022 2404.790039 121.045097 6451.399902 153.069595 3874.199951 159.060257 5635.149902 166.077606 3074.169922 171.060333 6656.77002 177.06955 16160.089844 178.077652 117935.796875 178.093597 4624.390137 179.085449 341855.96875 183.060287 57134.929688 184.068176 131705.71875 196.067795 7806.640137 197.076233 70919.257812 197.095688 11554.349609 198.080109 8356.379883 199.053391 13803.990234 199.091721 2250115.25 199.121536 10738.160156 199.130341 13126.919922 199.163406 3333.320068 207.088654 2607.060059 213.286224 2421.27002 226.102036 3859.050049 227.086029 4958.52002 228.118195 145087.046875 235.87178 2736.149902 244.113037 208763.984375 284.093933 3089.379883 284.171692 9932.650391 308.6203 3154.709961 312.175415 702687.5 312.250366 4745.5 312.336792 36885.871094 312.362671 33919.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016289772 PEPMASS=328.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_pivalamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C(C)(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-13(18(23)22-19(24)20(2,3)4)15-10-11-16(17(21)12-15)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,22,23,24) INCHIAUX=DLZLHPNTTLXRNH-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289772 SCANS=9332 50.969711 976.409973 56.386879 1204.369995 57.178741 1353.630005 62.725658 1177.290039 67.054863 2598.649902 78.660149 1288.98999 84.081383 49562.628906 86.096611 1987.199951 86.720886 1285.209961 91.6577 1498.569946 92.550667 2396.320068 94.801208 1344.530029 98.134117 1664.339966 100.008667 1516.719971 102.091476 1613.660034 129.102341 11234.360352 155.006546 5501.459961 178.077637 6106.279785 179.085388 15966.879883 183.061737 1529.829956 184.068817 6710.910156 197.075897 3469.429932 199.091522 60285.371094 210.377457 1465.869995 212.064697 5891.560059 212.200241 5979.089844 238.16185 1401.5 244.113022 14016.030273 257.123199 2368.070068 257.257507 2422.969971 267.180847 1481.670044 269.281128 1334.780029 310.159973 21391.619141 328.169525 6463.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016289774 PEPMASS=312.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_piperidine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCCCC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO/c1-15(20(23)22-12-6-3-7-13-22)17-10-11-18(19(21)14-17)16-8-4-2-5-9-16/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3 INCHIAUX=XPGZWTMXWVCPDY-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289774 SCANS=9333 53.598598 2193.969971 58.357491 2399.110107 69.070686 51194.351562 71.052834 2630.919922 86.097054 103139.382812 92.550194 13700.94043 98.984879 3924.139893 103.054619 6341.609863 112.557022 2404.790039 121.045097 6451.399902 153.069595 3874.199951 159.060257 5635.149902 166.077606 3074.169922 171.060333 6656.77002 177.06955 16160.089844 178.077652 117935.796875 178.093597 4624.390137 179.085449 341855.96875 183.060287 57134.929688 184.068176 131705.71875 196.067795 7806.640137 197.076233 70919.257812 197.095688 11554.349609 198.080109 8356.379883 199.053391 13803.990234 199.091721 2250115.25 199.121536 10738.160156 199.130341 13126.919922 199.163406 3333.320068 207.088654 2607.060059 213.286224 2421.27002 226.102036 3859.050049 227.086029 4958.52002 228.118195 145087.046875 235.87178 2736.149902 244.113037 208763.984375 284.093933 3089.379883 284.171692 9932.650391 308.6203 3154.709961 312.175415 702687.5 312.250366 4745.5 312.336792 36885.871094 312.362671 33919.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016289776 PEPMASS=350.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-aminomethylphenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1ccccc1O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H20FNO2/c1-15(22(26)24-14-18-9-5-6-10-21(18)25)17-11-12-19(20(23)13-17)16-7-3-2-4-8-16/h2-13,15,25H,14H2,1H3,(H,24,26) INCHIAUX=HZEDJRBUXMNBCF-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289776 SCANS=9334 53.027779 1203.410034 58.35305 1395.910034 76.239098 1930.530029 79.054932 13442.179688 86.097237 2497.149902 88.689232 1550.52002 90.977463 2600.580078 92.547371 6337.839844 92.554024 6340.459961 95.049744 13354.169922 105.044998 3341.48999 107.049477 593866.5 108.052567 1963.02002 124.075844 11414.660156 127.035538 2120.360107 129.102402 2035.699951 142.699692 1678.77002 148.075806 4610.669922 148.549576 1453.199951 177.071014 1713.73999 178.077835 4986.120117 179.085648 10573.360352 183.06012 1962.560059 184.068588 3205.060059 197.076309 2520.320068 199.091736 110694.632812 211.091827 4421.379883 228.11853 7661.720215 233.107132 3467.02002 235.70607 1721.290039 256.112823 4637.97998 305.13324 9391.839844 322.191864 5009.180176 349.3573 1804.839966 350.109497 1588.319946 350.154938 161982.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016289778 PEPMASS=328.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_(1R,2R)-2-Aminocyclopentanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H]1CCC[C@H]1O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-13(20(24)22-18-8-5-9-19(18)23)15-10-11-16(17(21)12-15)14-6-3-2-4-7-14/h2-4,6-7,10-13,18-19,23H,5,8-9H2,1H3,(H,22,24)/t13?,18-,19-/m1/s1 INCHIAUX=PGSHOXQPNAGCHG-GFWLXOEUSA-N PUBMED=AP_1102.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289778 SCANS=9335 50.969711 976.409973 56.386879 1204.369995 57.178741 1353.630005 62.725658 1177.290039 67.054863 2598.649902 78.660149 1288.98999 84.081383 49562.628906 86.096611 1987.199951 86.720886 1285.209961 91.6577 1498.569946 92.550667 2396.320068 94.801208 1344.530029 98.134117 1664.339966 100.008667 1516.719971 102.091476 1613.660034 129.102341 11234.360352 155.006546 5501.459961 178.077637 6106.279785 179.085388 15966.879883 183.061737 1529.829956 184.068817 6710.910156 197.075897 3469.429932 199.091522 60285.371094 210.377457 1465.869995 212.064697 5891.560059 212.200241 5979.089844 238.16185 1401.5 244.113022 14016.030273 257.123199 2368.070068 257.257507 2422.969971 267.180847 1481.670044 269.281128 1334.780029 310.159973 21391.619141 328.169525 6463.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016289780 PEPMASS=494.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C33H48FNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-35-33(36)28(2)30-24-25-31(32(34)27-30)29-22-19-18-20-23-29/h10-11,18-20,22-25,27-28H,3-9,12-17,21,26H2,1-2H3,(H,35,36)/b11-10- INCHIAUX=LQMPEUNDHGDDQW-KHPPLWFESA-N PUBMED=AP_1102.mzML:scan:3342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289780 SCANS=9336 52.23164 1919.300049 53.213692 1987.430054 54.927929 4220.040039 54.930759 51607.96875 55.055092 55584.0 56.263321 2011.02002 57.070759 29328.380859 67.073578 2560.280029 69.070633 75946.789062 71.086258 25985.330078 77.039261 3715.290039 78.471283 2358.0 81.070396 3177.149902 83.081444 4043.409912 83.086121 67207.453125 85.10173 15657.19043 86.920891 2237.540039 92.551659 15063.660156 97.09568 3687.860107 97.101631 69745.773438 100.112633 4988.180176 103.05452 11222.900391 107.321358 2355.379883 111.110184 3551.75 111.117126 28706.529297 114.127563 7290.72998 116.911346 2257.830078 121.044807 16917.279297 125.132332 4817.419922 128.143082 10166.080078 142.158722 11380.19043 151.243698 2301.699951 152.062378 7652.839844 153.069473 19274.589844 156.174469 17305.359375 159.060043 10249.879883 165.069977 6927.779785 166.077454 9368.019531 170.190125 16714.060547 171.060608 12943.889648 173.075836 6992.350098 176.06073 2520.310059 177.069885 34422.121094 178.077438 258866.921875 179.085297 647594.0 183.060181 103108.710938 184.068069 261293.046875 184.085403 4202.850098 184.190979 2810.360107 184.205582 15688.05957 185.074799 5502.069824 195.080231 5708.580078 196.068512 10504.349609 197.076233 132666.578125 197.095169 18684.349609 198.082672 4987.580078 198.221222 17308.609375 199.05307 17568.019531 199.091583 3240496.0 199.130341 21710.210938 199.161667 3863.590088 205.075378 3164.560059 207.091751 6786.109863 212.236847 12967.169922 226.101257 3583.48999 226.251709 5649.319824 228.118118 124434.648438 244.1129 51338.0 256.111664 6815.640137 266.28363 12891.080078 268.240234 5660.580078 268.299469 1027169.5 284.144653 6396.200195 340.207001 7813.890137 354.222595 9275.679688 359.351349 3482.689941 368.238373 10999.330078 382.254303 11384.5 396.268402 16402.560547 410.285248 13705.980469 424.299835 13362.040039 438.315399 11944.150391 451.254761 3780.159912 452.330902 8795.129883 494.37854 931373.875 494.56958 4418.439941 499.873413 2942.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016289782 PEPMASS=326.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3,5-Diamino-1,2,4-triazole (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1nc(N)n[nH]1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H16FN5O/c1-10(15(24)20-17-21-16(19)22-23-17)12-7-8-13(14(18)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H4,19,20,21,22,23,24) INCHIAUX=KLFGNDBHTWJFJS-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289782 SCANS=9337 50.624439 1150.959961 52.516281 1261.069946 53.29591 1145.780029 64.586746 1421.819946 73.211548 1029.859985 77.855797 1197.030029 81.304169 1438.47998 86.097191 1956.869995 92.550636 2356.699951 99.12455 1302.880005 100.055382 2090.820068 100.062187 123037.25 100.067711 1792.349976 129.10228 22714.339844 139.957672 1400.22998 153.010117 19568.759766 153.034897 4462.649902 155.066772 1314.130005 170.134613 1425.349976 178.078293 2162.810059 179.085907 3193.439941 184.068207 2439.719971 197.075745 2934.290039 199.091263 10096.490234 210.067734 25080.439453 210.091721 5215.589844 255.125717 11879.990234 255.149429 2612.560059 326.164032 2110.209961 345.145599 1682.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016289784 PEPMASS=351.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-amino-2-methoxypyridine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ncccc1NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H19FN2O2/c1-14(20(25)24-19-9-6-12-23-21(19)26-2)16-10-11-17(18(22)13-16)15-7-4-3-5-8-15/h3-14H,1-2H3,(H,24,25) INCHIAUX=BABRYXDSJLFWJZ-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289784 SCANS=9338 80.049858 1499.349976 80.329773 1383.25 92.049919 18033.080078 92.551003 5668.540039 93.057831 10483.360352 94.065453 3923.02002 107.060547 7853.950195 109.076263 3414.76001 110.059738 1780.810059 119.060173 2528.370117 135.055222 1953.150024 137.070099 1866.390015 141.138138 5423.0 174.511444 1620.369995 177.069885 3165.26001 196.067596 3156.610107 197.07576 44495.46875 240.081146 6190.899902 241.088989 2303.73999 279.107147 1859.920044 288.118042 5415.799805 300.104645 3027.590088 304.836426 1572.089966 305.145416 8805.570312 306.097351 1747.949951 315.128418 3423.100098 317.124756 1613.609985 333.098663 2830.840088 333.139069 75604.84375 345.474548 1725.550049 351.104309 3251.030029 351.149384 126748.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016289787 PEPMASS=350.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_o-Anisidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccccc1NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H20FNO2/c1-15(22(25)24-20-10-6-7-11-21(20)26-2)17-12-13-18(19(23)14-17)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,24,25) INCHIAUX=DHSPAACKFVGQFF-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289787 SCANS=9339 53.027779 1203.410034 58.35305 1395.910034 76.239098 1930.530029 79.054932 13442.179688 86.097237 2497.149902 88.689232 1550.52002 90.977463 2600.580078 92.547371 6337.839844 92.554024 6340.459961 95.049744 13354.169922 105.044998 3341.48999 107.049477 593866.5 108.052567 1963.02002 124.075844 11414.660156 127.035538 2120.360107 129.102402 2035.699951 142.699692 1678.77002 148.075806 4610.669922 148.549576 1453.199951 177.071014 1713.73999 178.077835 4986.120117 179.085648 10573.360352 183.06012 1962.560059 184.068588 3205.060059 197.076309 2520.320068 199.091736 110694.632812 211.091827 4421.379883 228.11853 7661.720215 233.107132 3467.02002 235.70607 1721.290039 256.112823 4637.97998 305.13324 9391.839844 322.191864 5009.180176 349.3573 1804.839966 350.109497 1588.319946 350.154938 161982.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016289789 PEPMASS=336.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-aminomethylpyrazine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCc1cnccn1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H18FN3O/c1-14(20(25)24-13-17-12-22-9-10-23-17)16-7-8-18(19(21)11-16)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,24,25) INCHIAUX=LHJFERSWJHEAHX-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289789 SCANS=9340 53.670158 1415.52002 54.755531 1501.170044 58.065979 2152.429932 58.213329 1381.680054 66.389099 1344.959961 69.045326 3971.830078 81.04525 5707.930176 83.060966 16182.799805 86.097054 4304.930176 88.757393 1629.699951 90.977158 3646.129883 92.552383 5423.279785 93.045143 4824.910156 103.054947 1921.959961 108.056068 7049.77002 109.063782 177548.515625 110.055901 2536.850098 110.071602 377184.5 111.05558 47620.058594 121.045052 2584.439941 123.024071 2842.48999 124.47361 1648.920044 135.116608 1923.329956 136.050552 1697.380005 137.058167 3757.300049 138.065872 7311.77002 141.027161 1767.72998 152.193741 1759.199951 153.06955 2652.679932 156.149933 2064.340088 159.060791 2558.070068 165.069901 2287.120117 167.598938 1937.689941 171.06073 3596.540039 177.070053 8955.209961 178.06575 1277.819946 178.077621 67066.726562 179.072937 1918.140015 179.085388 146680.78125 181.108765 1848.160034 183.06044 27156.779297 184.051651 2817.040039 184.0681 59162.609375 196.06987 2452.27002 197.076157 28030.480469 197.094284 4035.780029 199.053986 3844.149902 199.091705 669217.125 252.21608 1944.530029 259.691681 1835.619995 260.611725 2012.819946 275.126892 1888.290039 291.128021 5240.890137 302.109558 2235.850098 303.115265 8701.610352 313.249359 2794.5 313.649536 14531.740234 318.139771 33532.621094 334.224152 1719.73999 336.150146 268695.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016289790 PEPMASS=168.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-(4-chlorophenyl)cyclopropanamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1(CC1)c2ccc(Cl)cc2 INCHI=InChI=1S/C9H10ClN/c10-8-3-1-7(2-4-8)9(11)5-6-9/h1-4H,5-6,11H2 INCHIAUX=MUJWLBCYTZYEQA-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289790 SCANS=9341 51.023899 2282.25 55.916672 2016.76001 56.050282 5109.609863 58.065689 3179.030029 58.298111 2246.25 58.6991 2031.969971 58.973099 2257.02002 63.023991 3430.810059 84.160187 2124.959961 84.960449 17393.599609 85.963547 5301.419922 86.097023 4185.629883 89.039162 4414.160156 91.054764 11698.280273 92.552483 4450.689941 93.59964 2538.25 102.816223 2434.590088 102.970589 7888.310059 115.03788 6596.200195 115.054527 1098713.125 115.067436 4528.720215 115.071457 7699.140137 116.035591 3397.449951 116.045197 12526.230469 116.048866 8241.429688 116.062317 1755587.25 116.079193 11818.339844 116.084084 4273.27002 116.191528 2899.209961 117.057404 12316.0 118.065308 2559.090088 120.980743 6351.950195 123.024849 13208.55957 125.015587 13749.110352 130.981644 3823.889893 132.080917 34581.851562 133.06485 173204.40625 133.088501 72005.109375 134.084045 2712.780029 138.188583 2691.139893 141.065964 9871.349609 143.060349 133360.5 144.998795 4830.27002 147.133606 6948.830078 149.015182 35662.199219 150.977371 3415.679932 150.991455 4043.120117 151.0056 22145.080078 151.010696 18903.849609 151.030914 3172686.75 151.050934 14141.650391 151.05629 23172.740234 151.07782 4798.060059 153.034027 20058.029297 168.057404 585713.125 168.08107 13635.169922 168.112701 4494.180176 168.148788 3834.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016289792 PEPMASS=228.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-bromo-4-aminothieno[3,2-C]pyridine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1nccc2scc(Br)c12 INCHI=InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10) INCHIAUX=NRVPVUKWJYSNTO-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289792 SCANS=9342 57.23473 123253.953125 63.505871 13437.349609 74.814873 13294.889648 92.548424 32264.109375 92.553726 18478.300781 96.003563 25216.240234 105.045113 26083.730469 122.006012 37897.601562 123.013748 542097.375 125.517647 19221.550781 126.024857 186880.765625 132.997849 478026.46875 133.870087 15390.910156 149.0168 23912.369141 150.000244 33361.601562 150.005249 34229.289062 150.024506 6831194.5 150.056412 23204.890625 151.009338 30112.099609 153.011353 26066.150391 154.987946 16158.709961 165.010422 86913.0 166.01886 20234.269531 201.931885 22314.439453 211.89946 39538.769531 211.916107 2236688.0 211.981323 41092.839844 227.933838 21956.449219 228.842117 64685.730469 228.868454 93318.4375 228.881805 149364.78125 228.89537 489589.375 228.906143 381517.0625 228.942749 68165512.0 228.980453 347956.1875 228.990463 378154.5 229.00415 186870.578125 229.031204 86970.953125 229.879684 51389.730469 229.926697 5249323.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289794 PEPMASS=262.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,4,6-tri-tert-butylaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C INCHI=InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3 INCHIAUX=REJGDSCBQPJPQT-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3161 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289794 SCANS=9343 57.070759 6150118.0 57.073421 278125.5625 57.669849 106836.46875 60.27005 87457.21875 62.228039 105937.617188 65.561493 483005.875 82.656052 102339.148438 92.551918 667341.25 105.069901 115882.671875 119.08548 145841.25 131.08548 115618.023438 133.100845 330900.5625 134.09639 699616.625 147.116501 1115320.375 161.132324 397786.96875 173.131897 193954.90625 174.12706 410655.96875 177.003998 149849.609375 178.251724 117859.796875 187.147995 196793.25 189.163559 370862.84375 190.15892 1459575.5 203.179306 10994796.0 203.194733 141070.421875 205.180206 187535.578125 206.189758 513437.0625 212.435242 116836.226562 216.17305 572457.0 217.195526 576701.75 218.189957 143986.734375 230.19017 1358280.25 231.198639 204515.21875 232.205902 618000.125 246.221298 24963860.0 247.22467 5718195.5 247.245926 103084.710938 258.288239 136556.703125 262.177673 496587.59375 262.194366 1583005.375 262.206177 1172157.375 262.252594 234785968.0 262.298431 1374173.25 262.310272 1584359.125 262.327087 598520.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289796 PEPMASS=163.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-amino-2-(trifluoromethyl)pyridine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(nc1)C(F)(F)F INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2 INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:853 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289796 SCANS=9344 50.709709 1768.420044 52.019321 3787.080078 59.3428 1782.0 61.576431 1752.709961 66.035057 16508.529297 67.042999 2626.840088 75.004967 4596.899902 79.940262 2093.48999 89.02018 2551.330078 92.167999 2095.76001 92.551971 4730.75 92.962044 2125.75 93.044823 24423.570312 94.053146 2841.370117 103.022682 2725.780029 111.055542 130958.796875 116.030724 25800.199219 123.035347 45230.769531 140.029724 5515.839844 140.062195 2222.189941 141.046204 4227.140137 142.972168 3597.879883 142.986206 3562.75 142.988358 3770.26001 142.998489 9879.450195 143.004669 13626.509766 143.011215 21354.390625 143.01799 59903.511719 143.022766 49041.179688 143.041428 9547463.0 143.059937 57833.558594 143.064682 71450.59375 143.071487 22885.259766 143.077942 10831.719727 143.08699 7171.839844 143.090622 11725.339844 143.097 3391.23999 143.104553 3614.199951 161.052032 10527.639648 162.039032 2613.550049 162.980225 2788.840088 162.995239 8143.399902 163.002762 12412.849609 163.010895 19083.099609 163.018845 53754.269531 163.025421 32270.589844 163.047531 8314576.5 163.070084 57597.570312 163.075729 65028.25 163.084396 23288.75 163.101547 4681.850098 163.106979 7885.350098 168.092728 3132.01001 180.765457 2367.25 184.067902 16310.860352 END IONS BEGIN IONS TITLE=CCMSLIB00016289798 PEPMASS=190.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CNCc1ccc(cc1)C(F)(F)F INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3 INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289798 SCANS=9345 58.065922 2270.370117 60.474201 1728.339966 86.096893 2283.77002 92.050011 1927.25 92.548866 4356.459961 92.554337 2650.340088 109.04512 64936.128906 109.052742 2286.590088 120.044487 3904.97998 121.966316 4583.870117 129.102097 2212.850098 134.060104 13527.919922 139.03511 11912.669922 145.079407 5017.189941 145.096741 2593.060059 147.031052 15367.839844 158.990707 3832.040039 159.006027 5176.529785 159.01416 16542.859375 159.019653 12288.080078 159.041519 2442238.5 159.06337 15247.959961 159.068832 20674.060547 159.076279 6583.299805 159.098969 2664.449951 160.038849 3734.659912 162.040619 3022.709961 162.054703 81565.929688 171.611298 1908.170044 172.14212 3522.050049 182.970612 2110.889893 190.04985 130382.257812 190.083649 557273.8125 190.11937 4462.580078 190.158539 3497.580078 196.112213 2865.76001 200.068176 50465.769531 209.174805 2162.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016289800 PEPMASS=196.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-chloro-3-(trifluoromethyl)aniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(Cl)c(c1)C(F)(F)F INCHI=InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2 INCHIAUX=ASPDJZINBYYZRU-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289800 SCANS=9346 72.937912 1223.890015 90.820053 1132.5 92.551208 2651.629883 103.956009 1411.550049 113.963753 1782.880005 119.950661 1885.5 121.96627 1396.839966 123.02462 1305.310059 127.01844 12390.099609 131.974396 4685.060059 141.038635 2572.469971 143.97467 1718.660034 144.982544 2767.959961 149.961472 3047.320068 154.98996 1823.040039 160.036591 1428.280029 161.030502 1231.829956 161.044556 87149.203125 161.064606 1492.099976 167.972214 4658.410156 172.977783 4530.339844 176.007507 7104.959961 178.986725 4536.27002 190.98848 3015.51001 196.013535 209335.8125 196.073883 1320.890015 196.168732 2315.070068 214.022842 1776.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016289802 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289802 SCANS=9347 53.00296 1910.02002 55.055111 2154.389893 55.134129 1301.079956 57.067959 2448.100098 57.070721 45004.691406 65.039543 4131.77002 66.047089 1411.02002 70.065826 1515.609985 77.039452 2745.120117 84.833633 1388.51001 88.07634 2290.600098 89.039177 1436.319946 90.047241 5859.620117 90.261192 1352.209961 91.054718 149498.421875 91.062988 2296.459961 92.550056 3446.120117 93.057663 19633.169922 94.05352 3441.959961 94.056053 2690.699951 94.065582 612104.5 95.049728 12615.480469 105.045433 2844.48999 105.070343 16563.220703 106.06546 24684.460938 107.073227 69726.953125 107.084221 1830.660034 108.080544 2107.120117 132.101624 3845.050049 133.065201 7542.370117 149.120438 2521.370117 150.094757 7281.359863 150.102356 35111.429688 150.107986 20084.140625 150.127609 4379153.5 150.147476 22627.539062 150.152817 25268.359375 150.160156 11187.139648 150.17482 3562.350098 150.180191 2742.620117 151.110977 13086.769531 161.107086 14766.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289804 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289804 SCANS=9348 55.055161 3179.969971 59.967621 1159.619995 61.622379 1037.780029 61.96035 1096.430054 87.484268 1396.030029 88.075752 2328.040039 91.050117 2090.600098 91.054771 106742.390625 92.549187 3231.409912 92.554489 1467.050049 93.057869 14604.070312 94.065697 10044.030273 95.707314 1425.150024 99.186073 1291.73999 105.070236 14164.650391 106.057961 2904.530029 106.065437 146088.828125 109.62645 1350.98999 115.054832 1953.219971 117.070023 5361.339844 119.072952 9017.580078 120.081108 4631.799805 132.081055 1654.859985 132.102066 7179.959961 133.064896 2079.379883 134.069107 2494.060059 134.075302 3479.0 134.096405 678203.8125 135.100113 1427.640015 150.078201 4278.720215 150.09491 4321.879883 150.102127 10527.30957 150.127655 1768704.75 150.152405 12984.459961 150.166641 2882.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016289806 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1N INCHI=InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3 INCHIAUX=AEIOZWYBDBVCGW-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289806 SCANS=9349 57.068352 1781.609985 57.070721 106057.390625 67.750381 2104.48999 71.783943 1964.869995 74.097343 2616.070068 77.039436 4075.149902 79.055069 3322.419922 88.076469 2448.199951 89.039589 2093.879883 90.046791 2674.310059 91.05471 43712.300781 92.549782 10473.19043 93.057938 6978.910156 93.070343 4570.859863 94.06102 8156.180176 94.065613 415370.0 95.049622 9380.429688 103.054153 2976.97998 105.045349 5219.180176 105.070229 64458.46875 107.085777 4443.75 115.054512 7385.660156 115.327507 2196.72998 117.057129 2585.149902 117.07019 12446.75 118.065407 34469.941406 118.07769 45930.980469 128.118439 4811.060059 131.08522 10455.160156 132.101807 6013.839844 133.064758 7028.359863 133.101044 4097.890137 134.096603 26889.580078 135.104218 202278.765625 142.134827 3386.550049 149.120682 2691.389893 150.06749 64657.320312 150.088181 10079.509766 150.095108 15522.44043 150.102371 48252.941406 150.108063 33324.289062 150.127655 6948329.0 150.147537 33761.398438 150.153137 36145.699219 150.160385 20628.160156 150.175064 7309.560059 150.187439 3566.939941 151.111099 10823.160156 161.107544 12535.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016289808 PEPMASS=150.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@H]1[C@@H](O)Cc2ccccc12 INCHI=InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1 INCHIAUX=LOPKSXMQWBYUOI-DTWKUNHWSA-N PUBMED=AP_1102.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289808 SCANS=9350 51.02412 1411.949951 55.01873 15037.620117 58.0658 3168.169922 65.039459 1569.349976 69.113342 1288.949951 77.039383 3196.97998 79.054893 18881.009766 84.0811 2188.110107 86.097 12777.110352 91.054787 49215.859375 91.06028 3015.080078 92.551102 3108.959961 95.049637 6665.779785 103.054527 23537.939453 103.123192 1486.439941 105.045959 1808.849976 105.070251 250467.671875 107.08596 1430.699951 107.108208 1457.939941 109.076141 2261.320068 114.010406 1466.660034 115.054466 77242.242188 118.343086 1493.410034 122.01931 4407.919922 123.09227 2173.98999 124.330673 1787.709961 127.035454 26635.810547 127.556847 1847.930054 128.118179 13818.30957 133.020508 2781.389893 133.031845 3165.820068 133.043747 15491.879883 133.048599 11411.730469 133.064804 2327531.5 133.081512 12613.540039 133.0858 15153.320312 133.091949 5493.5 133.103317 2106.23999 142.005447 2294.02002 144.020905 6476.77002 150.014038 3694.51001 150.091324 20906.460938 150.102722 17165.630859 150.112717 2263.419922 150.126846 8052.069824 151.075256 94231.648438 151.264694 1547.390015 168.008865 1626.349976 169.016235 1327.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016289810 PEPMASS=260.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=primaquine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289810 SCANS=9351 55.77581 1090.089966 56.94952 1026.26001 69.07077 12213.339844 81.722717 1134.839966 86.097023 126434.976562 86.104637 2377.699951 92.049828 1994.589966 92.55072 3642.350098 105.044533 1563.469971 119.060127 1554.27002 120.029678 1949.72998 127.122658 1739.829956 128.125977 3715.909912 129.10228 10063.879883 130.105438 6070.859863 131.08548 5238.0 132.068222 2041.0 132.088654 9976.269531 143.045959 1317.579956 145.07579 5397.720215 152.142746 2044.859985 160.062424 2913.01001 170.164978 2213.570068 174.078613 2437.25 175.070679 1532.630005 175.086502 80970.4375 175.098969 1051.719971 175.10231 2247.469971 186.968796 1617.800049 187.086563 10221.650391 214.963715 2620.949951 241.133606 9863.419922 243.123718 1529.47998 243.148849 42372.699219 260.179993 23339.900391 260.211731 39220.691406 260.239868 1905.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016289812 PEPMASS=260.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=primaquine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289812 SCANS=9352 50.149578 1415.01001 50.527 971.859985 50.978081 1094.77002 53.342758 1256.569946 58.06332 1974.099976 58.065979 24977.75 59.517818 1275.959961 63.72691 1167.930054 63.914558 1365.560059 84.045067 5175.080078 84.081421 5584.759766 86.097 190157.28125 87.037071 1363.410034 92.552307 2206.169922 94.891373 1323.540039 99.055542 2053.030029 103.123512 2014.859985 104.025078 1423.849976 115.054428 34294.28125 115.062172 2151.469971 117.057373 2612.01001 117.070023 5879.330078 118.758972 1330.400024 123.091591 1461.069946 125.141144 1351.949951 128.118027 2573.280029 129.102264 25839.560547 131.0728 3403.27002 132.080765 31809.369141 133.065063 6255.149902 143.137177 2545.540039 144.080627 9347.070312 146.997223 3472.080078 158.06012 6299.490234 160.075958 7239.529785 160.9767 3286.709961 170.096146 2569.23999 172.111923 9756.330078 178.987198 3674.629883 193.965912 1482.359985 215.061768 2005.52002 215.117722 419017.375 218.982254 3228.050049 245.115555 27926.269531 246.049545 1433.73999 260.11615 1782.680054 260.139923 29510.060547 260.175446 320752.125 260.232513 2582.290039 260.27066 2291.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016289815 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methoxy-4-nitroaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(ccc1N)[N+]([O-])=O INCHI=InChI=1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3 INCHIAUX=GVBHRNIWBGTNQA-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289815 SCANS=9353 54.40583 1044.23999 67.054977 1297.530029 68.050133 2270.120117 71.04995 1309.47998 80.05011 1620.430054 83.037064 1761.390015 88.345299 1195.839966 91.042213 28810.25 91.047783 1461.199951 92.04985 3625.610107 92.547974 1899.880005 92.553223 2806.080078 93.05777 3686.27002 94.065643 6497.910156 95.013496 1100.599976 95.049637 7404.549805 96.044731 2920.080078 99.04467 1942.709961 100.024559 4816.879883 105.003563 3690.719971 105.044907 1335.800049 107.037064 7717.669922 108.044746 11869.740234 109.06517 1792.0 110.024292 1705.02002 111.031776 37131.96875 118.035141 8551.580078 122.023308 1753.709961 122.06012 51339.269531 122.976761 2516.679932 123.014053 2476.75 123.067947 81481.8125 123.077164 2919.370117 123.081268 1882.219971 124.039429 27997.900391 124.112183 3675.060059 125.046989 4966.640137 125.107246 2348.419922 126.055054 1982.439941 128.019241 14796.129883 136.045578 10498.080078 138.054855 4103.72998 139.062119 1910.530029 140.070465 18160.699219 140.986496 1500.819946 146.029678 17165.269531 151.035736 2205.389893 152.057922 623405.0 152.083054 4847.930176 154.037186 104528.28125 154.047272 1154.569946 155.057526 234204.453125 164.039932 5584.740234 169.060638 474357.84375 169.071838 8630.820312 169.132919 2640.52002 169.16954 1860.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016289817 PEPMASS=336.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tritylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(cc1)C(c2ccccc2)(c3ccccc3)c4ccccc4 INCHI=InChI=1S/C25H21N/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,26H2 INCHIAUX=XYHDHXBLSLSXSR-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289817 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289817 SCANS=9354 67.351761 19576.289062 76.031677 21488.320312 84.042183 47912.699219 91.054787 145853.109375 92.551086 88843.242188 93.057793 258498.40625 95.819923 23889.369141 106.065399 34957.511719 111.051353 20444.609375 115.05452 89022.140625 119.583107 23671.449219 125.047203 206295.0625 126.105148 19282.080078 130.065857 24611.669922 141.070648 50611.929688 152.061478 32243.509766 153.942596 20033.339844 156.726379 20112.960938 164.062729 43575.191406 165.069824 6598920.5 166.073898 40334.339844 167.085571 60413.75 168.057465 19530.029297 174.12529 23701.75 180.080658 1302160.375 181.083694 110233.0 182.096222 36059.761719 191.085739 29909.369141 202.077728 146519.0625 203.086548 24918.210938 206.099487 22133.080078 215.085526 403563.25 216.093765 52879.808594 221.08638 21157.140625 226.077164 87532.203125 227.084137 135563.4375 228.09314 1081888.75 238.226761 107815.453125 239.085541 114096.273438 240.092331 111429.539062 241.100815 1523859.875 242.108719 2347232.75 242.134552 42029.558594 243.116806 2701764.25 244.109512 24649.009766 258.106079 27354.570312 258.127441 2600702.5 259.131714 819199.625 274.067993 55464.140625 274.09845 1732414.25 284.059021 28024.390625 303.116974 73535.992188 336.067017 53536.320312 336.090851 152930.65625 336.174225 21803524.0 336.25943 131919.140625 336.333954 299374.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016289819 PEPMASS=214.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(C(O)c1ccccc1)c2ccccc2 INCHI=InChI=1S/C14H15NO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14,16H,15H2 INCHIAUX=GEJJWYZZKKKSEV-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289819 SCANS=9355 50.01614 3622.969971 51.02404 3829.820068 53.002911 1718.01001 53.039558 4367.290039 55.935219 3121.219971 58.32077 1743.630005 77.038849 14196.55957 86.097168 10117.570312 91.043068 4300.080078 91.054779 795832.5 91.064018 3479.929932 91.066277 4372.149902 92.550797 9904.280273 95.043503 4958.600098 95.049637 110599.117188 103.123253 3810.030029 104.04953 4207.990234 105.010979 3018.5 105.019127 14807.080078 105.022217 11117.139648 105.033867 2011007.625 105.045349 37264.449219 105.048317 10366.610352 105.064789 3385.48999 105.935059 4906.560059 107.049454 50012.449219 108.053047 3158.219971 110.38295 2177.209961 113.963982 4303.220215 118.065308 19435.699219 119.049332 86558.71875 122.06102 2326.600098 123.945671 14517.950195 125.961517 3698.149902 127.035606 11893.75 128.118362 6285.540039 128.950638 23520.130859 130.966232 2334.949951 131.974426 5338.160156 140.999985 6111.100098 146.961243 43623.199219 149.941071 3750.959961 149.96077 7102.379883 156.149582 2876.360107 157.072632 4196.890137 158.027008 3481.439941 167.971771 9070.709961 169.097961 2283.100098 169.978256 2343.389893 172.977005 6495.049805 173.176132 4351.350098 176.671524 2028.099976 177.069839 2355.429932 177.102356 7501.589844 178.077637 84167.796875 178.093353 3030.439941 179.085464 113208.703125 182.080811 6858.060059 185.103577 3082.399902 186.106628 8961.629883 190.987473 2387.169922 196.11203 252741.828125 197.05867 11037.669922 197.096054 1465547.25 197.125107 4937.379883 197.133636 9222.299805 197.145111 3760.159912 214.085495 5165.040039 214.115555 10276.240234 214.137344 16750.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016289821 PEPMASS=268.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC\C=C/CCCCCCCCN INCHI=InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9- INCHIAUX=QGLWBTPVKHMVHM-KTKRTIGZSA-N PUBMED=AP_1102.mzML:scan:2975 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289821 SCANS=9356 55.055119 2004818.625 57.07077 824679.375 67.074303 96698.4375 69.070633 3234929.5 69.07444 139287.109375 71.083038 53328.890625 71.086273 593201.5625 76.778732 55337.328125 79.957413 49120.339844 81.070129 61171.679688 83.086098 3314181.0 85.101547 279664.6875 85.856583 56822.980469 87.647324 55173.289062 92.551323 224511.703125 97.101593 2705117.0 111.117157 804408.875 125.132362 124588.523438 129.102127 83040.25 153.79393 63666.398438 171.210419 72626.6875 268.240173 142814.96875 268.29953 25162494.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289822 PEPMASS=228.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-aminopentadecane (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCN INCHI=InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3 INCHIAUX=JPZYXGPCHFZBHO-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:2940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289822 SCANS=9357 56.35743 23512.820312 56.71101 22560.509766 56.846008 24829.189453 57.070759 1174577.5 71.086304 1008710.1875 85.101807 709628.6875 92.549744 228715.59375 94.205063 29794.150391 99.021233 29208.199219 99.117157 30501.650391 119.975754 39274.03125 123.463402 33589.558594 130.226105 25938.820312 169.181183 28761.050781 210.206116 35387.160156 228.268478 7251139.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289824 PEPMASS=159.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Methyl 2-aminothiazole-5-carboxylate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C1=CN=C(N)S1)OC INCHI=InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7) INCHIAUX=UJNNCGWBDJHCEM-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289824 SCANS=9358 56.050339 50181.449219 57.045441 7827.899902 57.988071 16964.730469 58.995739 11975.980469 59.013779 20045.869141 59.991051 99983.84375 63.89608 8178.930176 68.013847 748110.125 68.01712 12895.700195 68.019302 16261.519531 71.060806 27219.130859 72.998993 23246.830078 73.011368 137395.109375 73.623642 9810.959961 74.006607 117886.117188 86.096901 30330.400391 88.021942 43186.980469 88.039711 19959.150391 89.006264 12505.610352 92.548576 42697.5 99.001343 55255.550781 100.009323 515911.65625 100.039558 121019.320312 101.017273 18654.480469 115.032784 67964.09375 115.050713 9577.05957 117.000717 32144.970703 126.996117 250326.9375 128.117584 11377.929688 143.998627 18898.060547 145.006592 287110.15625 146.961136 15020.900391 152.216873 10683.950195 153.956085 13218.849609 158.962708 23275.740234 158.978607 27402.619141 158.987259 48048.03125 158.994751 149865.984375 159.000351 114744.898438 159.022171 20194210.0 159.044022 110845.421875 159.049561 141008.484375 159.057327 53068.589844 159.074051 28980.630859 159.100647 15076.169922 159.112305 15291.5 162.051941 11073.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016289826 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289826 SCANS=9359 53.00296 1910.02002 55.055111 2154.389893 55.134129 1301.079956 57.067959 2448.100098 57.070721 45004.691406 65.039543 4131.77002 66.047089 1411.02002 70.065826 1515.609985 77.039452 2745.120117 84.833633 1388.51001 88.07634 2290.600098 89.039177 1436.319946 90.047241 5859.620117 90.261192 1352.209961 91.054718 149498.421875 91.062988 2296.459961 92.550056 3446.120117 93.057663 19633.169922 94.05352 3441.959961 94.056053 2690.699951 94.065582 612104.5 95.049728 12615.480469 105.045433 2844.48999 105.070343 16563.220703 106.06546 24684.460938 107.073227 69726.953125 107.084221 1830.660034 108.080544 2107.120117 132.101624 3845.050049 133.065201 7542.370117 149.120438 2521.370117 150.094757 7281.359863 150.102356 35111.429688 150.107986 20084.140625 150.127609 4379153.5 150.147476 22627.539062 150.152817 25268.359375 150.160156 11187.139648 150.17482 3562.350098 150.180191 2742.620117 151.110977 13086.769531 161.107086 14766.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289828 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289828 SCANS=9360 55.055161 3179.969971 59.967621 1159.619995 61.622379 1037.780029 61.96035 1096.430054 87.484268 1396.030029 88.075752 2328.040039 91.050117 2090.600098 91.054771 106742.390625 92.549187 3231.409912 92.554489 1467.050049 93.057869 14604.070312 94.065697 10044.030273 95.707314 1425.150024 99.186073 1291.73999 105.070236 14164.650391 106.057961 2904.530029 106.065437 146088.828125 109.62645 1350.98999 115.054832 1953.219971 117.070023 5361.339844 119.072952 9017.580078 120.081108 4631.799805 132.081055 1654.859985 132.102066 7179.959961 133.064896 2079.379883 134.069107 2494.060059 134.075302 3479.0 134.096405 678203.8125 135.100113 1427.640015 150.078201 4278.720215 150.09491 4321.879883 150.102127 10527.30957 150.127655 1768704.75 150.152405 12984.459961 150.166641 2882.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016289831 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(C(C)(C)C)C=C1 INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3 INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289831 SCANS=9361 57.068352 1781.609985 57.070721 106057.390625 67.750381 2104.48999 71.783943 1964.869995 74.097343 2616.070068 77.039436 4075.149902 79.055069 3322.419922 88.076469 2448.199951 89.039589 2093.879883 90.046791 2674.310059 91.05471 43712.300781 92.549782 10473.19043 93.057938 6978.910156 93.070343 4570.859863 94.06102 8156.180176 94.065613 415370.0 95.049622 9380.429688 103.054153 2976.97998 105.045349 5219.180176 105.070229 64458.46875 107.085777 4443.75 115.054512 7385.660156 115.327507 2196.72998 117.057129 2585.149902 117.07019 12446.75 118.065407 34469.941406 118.07769 45930.980469 128.118439 4811.060059 131.08522 10455.160156 132.101807 6013.839844 133.064758 7028.359863 133.101044 4097.890137 134.096603 26889.580078 135.104218 202278.765625 142.134827 3386.550049 149.120682 2691.389893 150.06749 64657.320312 150.088181 10079.509766 150.095108 15522.44043 150.102371 48252.941406 150.108063 33324.289062 150.127655 6948329.0 150.147537 33761.398438 150.153137 36145.699219 150.160385 20628.160156 150.175064 7309.560059 150.187439 3566.939941 151.111099 10823.160156 161.107544 12535.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016289833 PEPMASS=164.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-Pentylaniline (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC=C(CCCCC)C=C1 INCHI=InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 INCHIAUX=DGFTWBUZRHAHTH-UHFFFAOYSA-N PUBMED=AP_1102.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289833 SCANS=9362 55.055012 3495.47998 55.072029 1403.97998 60.533199 1171.72998 65.03949 2194.580078 70.471199 1357.800049 70.902451 1258.73999 71.086227 4444.72998 76.025719 1465.48999 77.039047 2125.840088 79.054893 1974.880005 82.904419 1600.300049 89.039833 1678.5 90.046982 3310.47998 91.054733 129404.757812 92.050423 2140.790039 92.550102 4642.0 92.555473 1638.869995 93.0578 12423.849609 94.065613 370326.6875 95.04966 9628.629883 100.02446 3806.320068 103.054787 3278.340088 104.062523 1969.579956 105.07019 16650.060547 106.065376 25267.259766 107.073288 59939.539062 108.081306 1583.599976 118.035057 6282.560059 120.081169 2300.120117 123.055847 1574.0 144.044617 3588.570068 163.134842 3083.76001 164.049957 1628.180054 164.082962 3933.76001 164.106323 10856.25 164.114258 24447.619141 164.120331 11501.580078 164.143311 3746086.0 164.165848 29436.890625 164.171631 28490.199219 164.180496 9225.75 164.187866 4641.160156 164.195862 3611.209961 175.123352 4565.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016289835 PEPMASS=195.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetraethylene glycol (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OCCOCCOCCOCCO INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289835 SCANS=9363 63.044868 9420.780273 71.178337 9174.870117 73.065437 12032.780273 87.044617 26303.25 89.060364 4267151.0 89.069237 36447.261719 89.071503 26759.269531 89.200073 7736.790039 92.079674 6632.399902 92.550323 18678.820312 92.55571 10619.75 107.070717 404366.03125 123.091942 278689.78125 123.520012 9746.169922 124.095337 44298.710938 130.086472 11202.219727 133.065292 14168.69043 133.076538 27647.939453 133.086075 1679197.875 144.374435 8653.179688 151.096527 281029.125 153.103302 34248.488281 167.217377 7949.100098 177.112183 202122.921875 195.124603 700492.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016289837 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=cinchonine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289837 SCANS=9364 53.039532 2613.22998 55.05518 5148.879883 56.050461 2066.659912 58.066059 14207.650391 61.833191 1400.380005 62.402962 1464.650024 62.43269 1628.76001 64.389214 1576.069946 67.042252 2295.76001 67.055038 13453.419922 68.050453 3475.209961 68.705559 1698.170044 70.066017 4863.580078 73.793541 5020.529785 73.797508 2405.290039 79.054977 55186.859375 80.050117 11605.69043 81.05809 5148.72998 81.065697 2524.719971 81.070587 92665.203125 82.065804 18506.460938 84.081482 11742.030273 85.076759 1926.97998 85.529892 1801.910034 86.097107 27016.730469 88.367561 1692.459961 90.97731 25323.949219 91.054939 7384.069824 92.552238 8217.769531 93.07058 7230.189941 94.065819 8589.830078 95.049889 2894.409912 95.073677 3648.22998 95.08606 6928.149902 96.044991 3190.48999 96.081337 10561.110352 105.070099 10357.740234 106.065613 4929.830078 107.060997 5506.310059 107.085968 6795.759766 108.069206 2151.97998 108.08123 20655.689453 109.089783 2138.560059 110.096832 20761.650391 111.091843 3445.610107 115.054367 2817.870117 117.070717 3237.149902 118.064743 2057.159912 118.211777 1833.01001 120.0811 6181.490234 121.088829 3214.360107 122.096771 15099.419922 123.091881 18560.070312 124.03968 2911.689941 124.112213 12444.290039 128.049881 6442.950195 129.1026 7909.220215 130.057739 1123.099976 130.065231 107048.296875 130.075073 3958.830078 132.080917 16190.450195 133.05275 2745.73999 134.096481 31535.269531 135.09436 1708.959961 135.103973 9697.040039 136.112045 17224.929688 137.070877 6805.410156 138.127594 4366.540039 142.056564 1209.319946 142.06517 53444.148438 142.286819 1811.890015 143.072861 30296.589844 144.080933 32507.910156 146.059814 3479.129883 146.096375 3407.560059 154.06517 46826.128906 155.073044 6479.370117 156.044357 7493.620117 156.068024 4015.530029 156.080795 73608.648438 156.149246 9983.120117 158.060303 5930.709961 158.96405 15605.860352 159.06813 9527.759766 159.117157 5329.649902 160.076111 3022.969971 165.102005 3124.290039 166.065323 12063.860352 166.122787 31578.759766 167.072922 26038.140625 167.08606 2533.360107 168.06633 3678.600098 168.080795 88590.429688 169.076111 12708.480469 169.088104 2668.620117 170.060013 3557.540039 170.095734 8693.889648 171.09166 8663.349609 172.075516 16704.789062 177.127167 5448.290039 180.080963 32067.490234 181.075623 10674.219727 181.089157 3383.949951 182.08255 2984.810059 182.097519 10698.120117 183.091034 11906.870117 184.075562 16557.880859 185.107849 2478.879883 192.080734 5489.649902 193.088547 5149.25 194.09668 22568.330078 195.092026 4863.140137 195.112762 9610.30957 196.112503 19042.609375 197.107452 18193.830078 204.081589 6049.410156 204.102264 19527.449219 205.089355 4866.97998 206.09639 15896.599609 207.10524 3106.340088 208.112869 10524.480469 209.107651 7238.109863 210.128265 5565.790039 217.874908 2191.280029 218.095993 7875.819824 219.10434 7497.660156 220.113266 8783.740234 221.106384 13756.389648 222.115601 8584.55957 223.122894 21823.669922 224.143661 7429.560059 231.112778 41811.511719 232.112518 5336.049805 234.127655 33872.171875 235.122742 26020.410156 235.936905 2440.080078 235.956589 143762.546875 236.130615 7647.25 246.127228 6444.120117 248.143936 17408.539062 249.138428 6204.720215 250.181351 2391.469971 252.137543 8997.30957 260.144775 2904.080078 266.15329 3805.25 267.187531 2846.219971 273.158142 3607.459961 275.153442 4560.490234 277.169891 286747.71875 284.175781 5450.120117 286.199158 2361.330078 286.675568 2081.97998 295.091156 6186.350098 295.111938 16146.719727 295.125275 16867.869141 295.180359 2476750.5 295.235657 13133.610352 295.249756 19301.330078 295.688629 12725.219727 302.186096 9828.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016289839 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,4-Dihydroxyacetophenone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C1=CC=C(O)C=C1O)=O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289839 SCANS=9365 53.03944 7236.27002 53.74564 2716.51001 65.039436 62940.679688 67.055099 4250.810059 67.594963 3305.800049 69.65715 2965.699951 75.187599 2839.060059 79.018867 3393.669922 79.054962 9811.360352 82.041931 11056.759766 86.859993 3370.070068 87.211052 2924.409912 92.026382 29295.490234 92.547768 10561.530273 92.55439 21847.949219 93.034126 37316.019531 94.042099 9512.19043 95.049744 62761.308594 97.065598 9885.780273 105.045128 14522.019531 107.049553 13115.969727 108.580849 3039.350098 110.036636 252225.015625 111.038544 6427.799805 111.044472 265002.21875 111.055763 4271.970215 114.158699 3071.830078 120.021133 2989.300049 121.039886 12739.969727 124.052322 5032.839844 125.059929 1161502.625 125.078857 8112.720215 126.063133 6730.399902 130.942184 3006.810059 135.044189 37147.730469 135.055405 31944.960938 151.039246 46359.988281 153.014206 4505.689941 153.028946 19656.470703 153.034225 14291.25 153.054672 2619546.25 153.074783 48615.730469 153.080154 10999.080078 153.138809 23419.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016289841 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,4-Dihydroxyacetophenone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C1=CC=C(O)C=C1O)=O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289841 SCANS=9366 50.04501 985.26001 52.944 1136.839966 53.777538 1020.330017 58.278961 1095.780029 65.379204 1141.599976 68.997673 1039.589966 70.304192 1027.130005 72.266861 1057.910034 79.054848 2363.870117 88.553322 1272.810059 92.547821 2582.199951 92.554123 8634.070312 95.049683 3204.850098 102.022133 1983.109985 106.858429 1435.099976 107.049583 82882.546875 107.060753 2134.050049 111.044456 10429.349609 124.530739 1300.130005 125.259949 1342.319946 127.994682 1187.439941 130.016861 4251.140137 132.096573 1294.839966 135.044159 215736.65625 136.915253 1283.23999 143.320038 1480.689941 148.026932 2098.98999 151.08812 1341.560059 153.054657 707228.8125 153.080338 4921.490234 153.087601 2142.629883 153.13858 12429.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016289843 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxy-4-methoxybenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=CC1=CC=C(OC)C=C1O INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3 INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289843 SCANS=9367 53.03944 7236.27002 53.74564 2716.51001 65.039436 62940.679688 67.055099 4250.810059 67.594963 3305.800049 69.65715 2965.699951 75.187599 2839.060059 79.018867 3393.669922 79.054962 9811.360352 82.041931 11056.759766 86.859993 3370.070068 87.211052 2924.409912 92.026382 29295.490234 92.547768 10561.530273 92.55439 21847.949219 93.034126 37316.019531 94.042099 9512.19043 95.049744 62761.308594 97.065598 9885.780273 105.045128 14522.019531 107.049553 13115.969727 108.580849 3039.350098 110.036636 252225.015625 111.038544 6427.799805 111.044472 265002.21875 111.055763 4271.970215 114.158699 3071.830078 120.021133 2989.300049 121.039886 12739.969727 124.052322 5032.839844 125.059929 1161502.625 125.078857 8112.720215 126.063133 6730.399902 130.942184 3006.810059 135.044189 37147.730469 135.055405 31944.960938 151.039246 46359.988281 153.014206 4505.689941 153.028946 19656.470703 153.034225 14291.25 153.054672 2619546.25 153.074783 48615.730469 153.080154 10999.080078 153.138809 23419.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016289845 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxy-4-methoxybenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=CC1=CC=C(OC)C=C1O INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3 INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289845 SCANS=9368 50.04501 985.26001 52.944 1136.839966 53.777538 1020.330017 58.278961 1095.780029 65.379204 1141.599976 68.997673 1039.589966 70.304192 1027.130005 72.266861 1057.910034 79.054848 2363.870117 88.553322 1272.810059 92.547821 2582.199951 92.554123 8634.070312 95.049683 3204.850098 102.022133 1983.109985 106.858429 1435.099976 107.049583 82882.546875 107.060753 2134.050049 111.044456 10429.349609 124.530739 1300.130005 125.259949 1342.319946 127.994682 1187.439941 130.016861 4251.140137 132.096573 1294.839966 135.044159 215736.65625 136.915253 1283.23999 143.320038 1480.689941 148.026932 2098.98999 151.08812 1341.560059 153.054657 707228.8125 153.080338 4921.490234 153.087601 2142.629883 153.13858 12429.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016289847 PEPMASS=294.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-amino-2-methyl-1-propanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)N)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H27NO3/c1-11(2)15(19)14-8-6-13(7-9-14)12(3)16(20)21-10-17(4,5)18/h6-9,11-12,15,19H,10,18H2,1-5H3 INCHIAUX=APOCBVCYHISFQY-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289847 SCANS=9369 53.03973 2451.669922 53.465462 1777.359985 55.0532 1698.719971 55.055199 22986.289062 71.049957 19694.390625 72.077522 4630.549805 72.081596 128805.710938 73.06189 3085.459961 73.065643 41940.398438 78.068649 2375.530029 79.054802 5616.350098 90.092003 187463.765625 90.977287 3942.389893 91.054863 15581.650391 92.553062 16331.259766 93.070572 5202.370117 96.06427 2308.060059 105.070358 242844.59375 105.076248 2752.649902 107.04969 12040.870117 107.085831 2446.870117 115.054527 3361.530029 117.070236 52750.949219 118.077789 5099.359863 119.085838 136012.921875 119.092216 2558.22998 119.094597 3532.25 121.064941 5064.169922 129.069855 2564.649902 131.085419 12057.349609 132.080673 2777.889893 133.06459 5945.930176 133.10144 17023.480469 134.062515 3791.52002 134.072769 77091.601562 134.581894 2133.219971 135.080505 16276.80957 139.092911 2270.77002 143.085648 3083.969971 145.064941 3563.159912 150.091476 123308.84375 153.06572 3004.25 157.049484 12722.230469 157.101288 11251.530273 158.963562 3976.149902 159.116898 476963.59375 161.132553 76047.15625 162.091293 41565.679688 163.075348 8015.200195 164.367661 2389.76001 171.116562 11143.900391 176.107224 5496.060059 177.095047 4037.52002 177.127411 489133.34375 180.101364 3097.379883 187.112076 6165.600098 203.090744 2426.580078 203.106827 8448.019531 204.138412 362051.46875 205.121628 4748.560059 213.163605 16220.080078 217.12262 8866.080078 222.148666 40930.628906 231.361069 2510.570068 258.185974 2558.629883 259.169464 59704.839844 276.195892 298996.65625 277.181244 5697.930176 277.826569 2183.969971 294.203918 12163.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016289849 PEPMASS=388.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_methyl 4-hydroxyphenylacetate (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1 INCHI=InChI=1S/C22H26O5/c1-14(2)21(24)18-9-7-17(8-10-18)15(3)22(25)27-19-11-5-16(6-12-19)13-20(23)26-4/h5-12,14-15,21,24H,13H2,1-4H3 INCHIAUX=MQPAJLHXHSTYTJ-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289849 SCANS=9370 52.802761 7534.390137 55.055222 27284.990234 63.360371 8653.419922 73.065643 9421.75 77.039284 10550.94043 81.07058 16476.710938 91.054893 267055.375 91.327339 8865.490234 92.551338 18633.240234 93.070557 37875.410156 95.049637 37384.769531 105.070374 220386.046875 107.049583 513707.84375 107.056908 24328.519531 109.816299 10103.370117 111.937241 9500.990234 115.054657 34324.78125 117.070198 791300.5 118.07795 125286.84375 119.085808 92243.226562 121.065063 2448661.75 128.062439 40438.109375 129.070099 104469.4375 130.07753 19151.830078 131.085693 179171.78125 132.093719 12131.900391 132.822601 9601.879883 143.074081 24071.160156 143.085602 877511.25 143.097198 25367.169922 144.093399 21096.410156 145.064896 81991.453125 145.101074 173199.03125 149.059799 1769049.0 157.101303 87262.273438 158.109482 14999.849609 159.081909 15532.950195 159.08989 38730.960938 159.116867 5959955.5 159.137863 32543.300781 159.144424 35197.511719 160.124832 67145.140625 163.075241 249011.75 165.054459 10487.69043 167.07048 129332.976562 169.100952 131125.328125 177.091461 55270.121094 177.12738 50461.539062 178.077545 31268.580078 187.111847 141819.4375 189.091202 59768.078125 191.085663 23302.179688 192.093552 199558.71875 203.087738 10460.94043 203.106476 24242.740234 205.101196 294462.1875 205.12236 108259.84375 215.106949 50614.300781 217.101212 19268.800781 218.108597 23393.519531 219.11702 23872.470703 220.124191 12239.69043 223.111374 14141.469727 232.125305 53598.261719 247.094147 13506.19043 247.148087 1037620.6875 247.175507 15720.599609 251.106628 95950.15625 265.123047 37742.878906 265.158051 73714.242188 275.142334 68599.601562 293.153381 552354.0 307.169098 1047224.25 348.215454 11956.589844 348.632141 10437.629883 352.89325 11871.839844 353.174011 89521.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016289851 PEPMASS=404.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(24)13-6-4-12(5-7-13)11(3)19(26)27-18(15(23)9-21)17(25)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15-,16?,17-,18-/m1/s1 INCHIAUX=GWICPQVIVMDOGW-ZPNVCOAUSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289851 SCANS=9371 53.039501 9796.879883 55.018761 5893.100098 55.05508 43183.25 57.034451 39479.988281 61.029339 43224.191406 65.039597 3785.110107 69.034317 532126.5625 69.037483 9715.549805 69.700531 4759.319824 71.049973 44980.429688 73.02903 14985.139648 81.034157 38789.109375 81.070473 9647.25 83.044884 9159.379883 83.04985 208149.328125 84.081253 4968.910156 85.029068 167858.875 86.097107 6594.330078 87.044708 86502.3125 89.967102 4302.950195 91.039284 11207.730469 91.054863 79573.726562 92.550301 21094.289062 97.0289 8338.599609 98.032066 5430.930176 99.037987 9584.179688 99.044571 193709.0 99.050087 4216.259766 101.059883 10459.410156 103.039368 53023.441406 103.054451 8076.339844 105.070343 64741.941406 107.049461 8755.580078 111.044449 302089.6875 111.052269 11688.19043 115.054497 30429.369141 116.062042 5172.569824 117.055458 20420.259766 117.070213 930100.5 118.073257 6469.430176 119.085983 11508.040039 127.038628 7752.720215 128.061768 7088.740234 129.054794 1020650.125 129.070236 26793.089844 130.077896 13709.540039 131.085663 155023.96875 134.072952 36879.878906 135.080383 6896.700195 144.092911 34550.671875 145.065521 5623.549805 147.040863 6540.899902 147.065262 819896.6875 147.079407 45046.101562 157.101715 10279.269531 159.081406 21794.560547 159.089645 57178.699219 159.095123 53041.25 159.116898 8169756.0 159.138092 33314.378906 159.144547 60280.421875 159.160004 10841.719727 159.175751 8288.259766 160.120071 58751.050781 161.123245 39888.578125 163.075134 36946.261719 164.080139 6102.470215 165.07576 489160.28125 175.683472 5049.620117 177.127472 184632.84375 187.112305 28722.220703 205.122269 74026.09375 206.125504 6980.560059 207.128311 10093.589844 315.156738 8310.740234 333.169525 1655089.625 351.180023 200947.46875 367.608643 5581.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016289853 PEPMASS=357.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)c1 INCHI=InChI=1S/C21H24O5/c1-13(2)20(23)16-7-5-15(6-8-16)14(3)21(24)26-19-11-18(25-4)10-9-17(19)12-22/h5-14,20,23H,1-4H3 INCHIAUX=CCZATPDRCVVARO-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289853 SCANS=9372 53.039539 30915.410156 55.052689 13485.320312 55.055149 566945.375 55.05764 38323.179688 56.368832 19276.929688 58.963459 20388.220703 64.245956 21068.150391 65.039597 34953.511719 71.050163 34982.140625 78.092682 22189.439453 79.055061 45947.671875 81.070549 197679.453125 91.050262 17545.109375 91.054863 1513383.75 92.057938 43815.230469 92.552261 120231.046875 93.83783 24889.470703 95.050652 22471.740234 103.054749 47459.070312 103.064743 21568.189453 104.233757 22289.220703 105.070412 449347.8125 111.044647 62775.828125 115.054626 284992.71875 116.062759 38442.121094 117.070251 7271733.5 118.073341 432189.28125 118.080856 38672.820312 119.085907 217788.125 125.060013 387899.0 128.061951 112883.828125 129.070038 352714.21875 130.078049 259482.15625 131.085693 1548029.625 132.08902 98649.71875 134.07283 212277.46875 144.093307 402451.03125 145.065231 94041.007812 153.054718 4214224.0 154.058167 127696.273438 157.101257 90385.546875 159.065353 50448.71875 159.074188 63010.628906 159.081772 111963.171875 159.089569 426577.09375 159.095154 368652.4375 159.116943 55098048.0 159.138657 208292.078125 159.144409 358068.9375 159.152344 130533.617188 159.159882 67373.59375 160.120224 3713444.75 177.127625 369417.34375 187.111649 162339.015625 195.80484 27359.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016289855 PEPMASS=379.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)c1 INCHI=InChI=1S/C21H24O5/c1-13(2)20(23)16-7-5-15(6-8-16)14(3)21(24)26-19-11-18(25-4)10-9-17(19)12-22/h5-14,20,23H,1-4H3 INCHIAUX=CCZATPDRCVVARO-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289855 SCANS=9373 58.065929 33980.878906 58.146992 13222.980469 61.71851 11702.879883 71.050102 16063.599609 80.023453 12998.75 81.634491 13951.599609 86.097023 59435.730469 87.100349 24395.080078 92.549896 29475.990234 94.786652 31601.300781 103.123123 18428.689453 105.070213 135052.125 106.073357 37528.371094 119.916298 16991.800781 129.09259 21614.080078 129.102432 984933.3125 130.106094 318808.21875 134.072372 39633.71875 135.07547 19889.189453 156.149872 17160.929688 159.11676 18428.439453 160.120117 37106.101562 161.132294 20716.179688 162.090256 16839.880859 162.136002 24193.720703 174.160172 65670.546875 175.036499 340806.5625 175.163132 36060.710938 177.127472 389259.59375 178.13092 382220.375 179.12706 20230.5 183.495239 15028.820312 187.112213 53555.359375 188.115585 60780.878906 227.104599 63250.378906 232.169678 32999.339844 233.173767 66645.0625 244.169983 17855.839844 245.172821 38931.75 250.180359 55362.058594 251.18367 119460.390625 262.180176 415211.15625 263.183502 1142231.25 307.23703 161056.734375 308.241211 909534.75 379.051575 43406.660156 379.151581 6388106.0 379.278473 245785.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016289857 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)c1 INCHI=InChI=1S/C21H24O5/c1-13(2)20(23)16-7-5-15(6-8-16)14(3)21(24)26-19-11-18(25-4)10-9-17(19)12-22/h5-14,20,23H,1-4H3 INCHIAUX=CCZATPDRCVVARO-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289857 SCANS=9374 55.055069 121524.296875 55.05727 12665.419922 60.98624 9531.219727 71.04985 16250.269531 72.171593 11722.469727 79.055153 19160.509766 81.070427 61198.371094 91.050179 6464.029785 91.054787 408982.21875 92.548149 31084.580078 92.554451 69744.148438 105.070351 194960.9375 107.049217 16840.490234 107.463753 12732.570312 115.054382 85235.53125 117.07019 1858836.75 118.077797 16796.939453 119.085823 26491.650391 128.062057 24811.410156 129.06987 72737.023438 130.077713 37389.949219 131.085663 451807.875 134.072601 83830.210938 142.678162 11419.549805 143.085922 18134.640625 144.093414 105590.210938 144.506622 13412.870117 145.065781 28268.970703 153.054565 203545.25 153.066742 8265.490234 157.102097 20408.169922 159.081924 37107.238281 159.089355 126574.976562 159.094971 98573.351562 159.116867 19211318.0 159.138168 107850.539062 159.144241 130644.78125 159.152222 43537.28125 170.154053 16928.410156 177.127411 389858.59375 183.101685 11792.30957 183.116791 44216.121094 187.111572 21445.480469 201.127594 33980.050781 333.220428 25327.400391 371.014984 12144.730469 382.939056 11725.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016289859 PEPMASS=374.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)c1 INCHI=InChI=1S/C21H24O5/c1-13(2)20(23)16-7-5-15(6-8-16)14(3)21(24)26-19-11-18(25-4)10-9-17(19)12-22/h5-14,20,23H,1-4H3 INCHIAUX=CCZATPDRCVVARO-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289859 SCANS=9375 51.024078 12277.55957 53.03968 12534.780273 55.05513 159049.171875 55.05759 14576.879883 57.39299 8621.580078 59.06945 7777.959961 66.228699 7695.140137 71.049957 145261.71875 73.316948 7123.410156 78.501587 7647.910156 79.054977 53509.839844 81.070503 70877.671875 91.050232 9235.610352 91.054863 568262.9375 92.553932 34234.160156 93.07048 28851.279297 103.054649 22325.839844 105.070374 905416.0 107.049637 86815.453125 107.085876 34560.660156 115.05423 73808.023438 116.062271 16927.710938 117.070236 1908184.375 118.0774 11867.139648 119.086052 29861.830078 121.064781 31838.039062 122.985558 8449.719727 128.062347 18306.160156 129.069901 81629.117188 130.077637 62452.878906 131.085648 413407.34375 133.065048 29580.890625 133.101288 26074.539062 134.072769 840767.375 135.044312 118414.273438 135.08046 124991.359375 139.780441 10731.169922 142.078049 12173.459961 143.085587 12243.870117 144.093567 127988.507812 145.064896 128440.273438 153.054703 3500362.75 153.080505 21362.699219 157.101334 36011.539062 159.065552 20345.380859 159.074371 21329.630859 159.081406 64332.429688 159.089737 152648.125 159.095184 151754.375 159.116913 21353076.0 159.13887 76472.296875 159.144531 153424.625 159.152176 42842.660156 159.159927 25512.740234 172.088913 15703.339844 177.127441 3407700.0 187.111923 275425.875 187.128296 17525.490234 261.213104 8846.419922 378.967224 9911.290039 383.92746 9907.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016289861 PEPMASS=357.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(O)cc1OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-19-11-17(23)9-10-18(19)14(4)22/h5-13,20,23-24H,1-4H3 INCHIAUX=BPDLMISUCVSNHY-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289861 SCANS=9376 53.039539 30915.410156 55.052689 13485.320312 55.055149 566945.375 55.05764 38323.179688 56.368832 19276.929688 58.963459 20388.220703 64.245956 21068.150391 65.039597 34953.511719 71.050163 34982.140625 78.092682 22189.439453 79.055061 45947.671875 81.070549 197679.453125 91.050262 17545.109375 91.054863 1513383.75 92.057938 43815.230469 92.552261 120231.046875 93.83783 24889.470703 95.050652 22471.740234 103.054749 47459.070312 103.064743 21568.189453 104.233757 22289.220703 105.070412 449347.8125 111.044647 62775.828125 115.054626 284992.71875 116.062759 38442.121094 117.070251 7271733.5 118.073341 432189.28125 118.080856 38672.820312 119.085907 217788.125 125.060013 387899.0 128.061951 112883.828125 129.070038 352714.21875 130.078049 259482.15625 131.085693 1548029.625 132.08902 98649.71875 134.07283 212277.46875 144.093307 402451.03125 145.065231 94041.007812 153.054718 4214224.0 154.058167 127696.273438 157.101257 90385.546875 159.065353 50448.71875 159.074188 63010.628906 159.081772 111963.171875 159.089569 426577.09375 159.095154 368652.4375 159.116943 55098048.0 159.138657 208292.078125 159.144409 358068.9375 159.152344 130533.617188 159.159882 67373.59375 160.120224 3713444.75 177.127625 369417.34375 187.111649 162339.015625 195.80484 27359.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016289863 PEPMASS=379.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(O)cc1OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-19-11-17(23)9-10-18(19)14(4)22/h5-13,20,23-24H,1-4H3 INCHIAUX=BPDLMISUCVSNHY-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289863 SCANS=9377 58.065929 33980.878906 58.146992 13222.980469 61.71851 11702.879883 71.050102 16063.599609 80.023453 12998.75 81.634491 13951.599609 86.097023 59435.730469 87.100349 24395.080078 92.549896 29475.990234 94.786652 31601.300781 103.123123 18428.689453 105.070213 135052.125 106.073357 37528.371094 119.916298 16991.800781 129.09259 21614.080078 129.102432 984933.3125 130.106094 318808.21875 134.072372 39633.71875 135.07547 19889.189453 156.149872 17160.929688 159.11676 18428.439453 160.120117 37106.101562 161.132294 20716.179688 162.090256 16839.880859 162.136002 24193.720703 174.160172 65670.546875 175.036499 340806.5625 175.163132 36060.710938 177.127472 389259.59375 178.13092 382220.375 179.12706 20230.5 183.495239 15028.820312 187.112213 53555.359375 188.115585 60780.878906 227.104599 63250.378906 232.169678 32999.339844 233.173767 66645.0625 244.169983 17855.839844 245.172821 38931.75 250.180359 55362.058594 251.18367 119460.390625 262.180176 415211.15625 263.183502 1142231.25 307.23703 161056.734375 308.241211 909534.75 379.051575 43406.660156 379.151581 6388106.0 379.278473 245785.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016289866 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(O)cc1OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-19-11-17(23)9-10-18(19)14(4)22/h5-13,20,23-24H,1-4H3 INCHIAUX=BPDLMISUCVSNHY-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289866 SCANS=9378 55.055069 121524.296875 55.05727 12665.419922 60.98624 9531.219727 71.04985 16250.269531 72.171593 11722.469727 79.055153 19160.509766 81.070427 61198.371094 91.050179 6464.029785 91.054787 408982.21875 92.548149 31084.580078 92.554451 69744.148438 105.070351 194960.9375 107.049217 16840.490234 107.463753 12732.570312 115.054382 85235.53125 117.07019 1858836.75 118.077797 16796.939453 119.085823 26491.650391 128.062057 24811.410156 129.06987 72737.023438 130.077713 37389.949219 131.085663 451807.875 134.072601 83830.210938 142.678162 11419.549805 143.085922 18134.640625 144.093414 105590.210938 144.506622 13412.870117 145.065781 28268.970703 153.054565 203545.25 153.066742 8265.490234 157.102097 20408.169922 159.081924 37107.238281 159.089355 126574.976562 159.094971 98573.351562 159.116867 19211318.0 159.138168 107850.539062 159.144241 130644.78125 159.152222 43537.28125 170.154053 16928.410156 177.127411 389858.59375 183.101685 11792.30957 183.116791 44216.121094 187.111572 21445.480469 201.127594 33980.050781 333.220428 25327.400391 371.014984 12144.730469 382.939056 11725.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016289868 PEPMASS=374.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(O)cc1OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-19-11-17(23)9-10-18(19)14(4)22/h5-13,20,23-24H,1-4H3 INCHIAUX=BPDLMISUCVSNHY-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289868 SCANS=9379 51.024078 12277.55957 53.03968 12534.780273 55.05513 159049.171875 55.05759 14576.879883 57.39299 8621.580078 59.06945 7777.959961 66.228699 7695.140137 71.049957 145261.71875 73.316948 7123.410156 78.501587 7647.910156 79.054977 53509.839844 81.070503 70877.671875 91.050232 9235.610352 91.054863 568262.9375 92.553932 34234.160156 93.07048 28851.279297 103.054649 22325.839844 105.070374 905416.0 107.049637 86815.453125 107.085876 34560.660156 115.05423 73808.023438 116.062271 16927.710938 117.070236 1908184.375 118.0774 11867.139648 119.086052 29861.830078 121.064781 31838.039062 122.985558 8449.719727 128.062347 18306.160156 129.069901 81629.117188 130.077637 62452.878906 131.085648 413407.34375 133.065048 29580.890625 133.101288 26074.539062 134.072769 840767.375 135.044312 118414.273438 135.08046 124991.359375 139.780441 10731.169922 142.078049 12173.459961 143.085587 12243.870117 144.093567 127988.507812 145.064896 128440.273438 153.054703 3500362.75 153.080505 21362.699219 157.101334 36011.539062 159.065552 20345.380859 159.074371 21329.630859 159.081406 64332.429688 159.089737 152648.125 159.095184 151754.375 159.116913 21353076.0 159.13887 76472.296875 159.144531 153424.625 159.152176 42842.660156 159.159927 25512.740234 172.088913 15703.339844 177.127441 3407700.0 187.111923 275425.875 187.128296 17525.490234 261.213104 8846.419922 378.967224 9911.290039 383.92746 9907.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016289870 PEPMASS=404.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-9-15(22)18(25)17(24)14(21)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15-,16?,17-,18-/m1/s1 INCHIAUX=AAEMSWDLYKNTSV-ZPNVCOAUSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289870 SCANS=9380 53.039501 9796.879883 55.018761 5893.100098 55.05508 43183.25 57.034451 39479.988281 61.029339 43224.191406 65.039597 3785.110107 69.034317 532126.5625 69.037483 9715.549805 69.700531 4759.319824 71.049973 44980.429688 73.02903 14985.139648 81.034157 38789.109375 81.070473 9647.25 83.044884 9159.379883 83.04985 208149.328125 84.081253 4968.910156 85.029068 167858.875 86.097107 6594.330078 87.044708 86502.3125 89.967102 4302.950195 91.039284 11207.730469 91.054863 79573.726562 92.550301 21094.289062 97.0289 8338.599609 98.032066 5430.930176 99.037987 9584.179688 99.044571 193709.0 99.050087 4216.259766 101.059883 10459.410156 103.039368 53023.441406 103.054451 8076.339844 105.070343 64741.941406 107.049461 8755.580078 111.044449 302089.6875 111.052269 11688.19043 115.054497 30429.369141 116.062042 5172.569824 117.055458 20420.259766 117.070213 930100.5 118.073257 6469.430176 119.085983 11508.040039 127.038628 7752.720215 128.061768 7088.740234 129.054794 1020650.125 129.070236 26793.089844 130.077896 13709.540039 131.085663 155023.96875 134.072952 36879.878906 135.080383 6896.700195 144.092911 34550.671875 145.065521 5623.549805 147.040863 6540.899902 147.065262 819896.6875 147.079407 45046.101562 157.101715 10279.269531 159.081406 21794.560547 159.089645 57178.699219 159.095123 53041.25 159.116898 8169756.0 159.138092 33314.378906 159.144547 60280.421875 159.160004 10841.719727 159.175751 8288.259766 160.120071 58751.050781 161.123245 39888.578125 163.075134 36946.261719 164.080139 6102.470215 165.07576 489160.28125 175.683472 5049.620117 177.127472 184632.84375 187.112305 28722.220703 205.122269 74026.09375 206.125504 6980.560059 207.128311 10093.589844 315.156738 8310.740234 333.169525 1655089.625 351.180023 200947.46875 367.608643 5581.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016289872 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-17(12-21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=MTSKGCLMEBVUIC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289872 SCANS=9381 51.777939 2596.47998 53.0396 6996.330078 53.28574 2250.52002 55.055149 48110.609375 55.057671 4387.439941 57.034389 13490.089844 64.906807 2806.459961 65.039658 4311.419922 65.068748 2598.179932 68.760643 2896.709961 69.070824 6522.22998 71.049973 7856.459961 71.086411 2950.629883 77.039452 4815.910156 79.05027 3830.26001 79.054962 124928.460938 80.058388 6742.459961 81.060966 4056.76001 81.070602 975257.25 81.080223 4936.899902 82.073868 49247.738281 86.097153 2682.050049 91.054832 83082.53125 91.06044 5216.669922 92.548553 6572.540039 92.554153 5833.049805 99.06765 3880.699951 99.080994 598802.5625 100.084251 30646.859375 103.055229 4265.390137 105.070427 52781.25 107.049538 10417.709961 115.054359 33844.730469 117.053207 6095.689941 117.070229 927644.875 117.084923 9064.530273 117.091316 365607.28125 118.073357 72223.828125 118.094978 22864.869141 119.085777 21292.390625 123.091507 4535.569824 128.062195 10425.469727 129.070038 38150.488281 129.103363 3783.22998 130.078049 16238.480469 131.085678 148056.6875 132.089005 8458.049805 134.072754 11809.910156 135.080673 7534.509766 143.085602 4289.330078 144.093399 37600.28125 145.064972 3786.72998 147.080505 41191.828125 157.101135 5872.990234 159.051498 3324.780029 159.066391 5434.109863 159.074356 7217.169922 159.081543 15854.299805 159.089523 52340.339844 159.095016 39967.769531 159.116913 6946926.5 159.138489 35426.058594 159.144333 43744.558594 159.152222 18180.949219 159.159897 8262.969727 159.16832 3803.350098 159.174591 6596.569824 160.120193 718956.375 161.132599 10040.94043 163.074966 32444.589844 165.066284 4332.319824 177.092163 4412.129883 177.127518 65395.71875 187.111908 11120.320312 205.122589 22419.029297 206.124756 5351.540039 215.413513 2866.330078 223.711975 3307.189941 257.190765 4534.77002 303.195099 98399.539062 304.197662 30159.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016289874 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-17(12-21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=MTSKGCLMEBVUIC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289874 SCANS=9382 53.039589 7178.560059 54.479641 1997.300049 55.05508 33096.960938 57.034431 13534.110352 65.039551 3255.709961 69.070633 8943.05957 71.049942 10319.080078 71.086304 4694.160156 74.620232 1993.030029 74.632973 1739.310059 77.039383 3066.929932 79.05027 3914.149902 79.054947 109638.171875 79.058411 2803.590088 81.060707 7070.319824 81.07058 963936.25 82.905823 2138.77002 91.054764 48639.019531 91.060387 3022.070068 92.552132 4572.390137 93.979599 2205.929932 97.065247 3263.840088 99.08094 676674.75 103.054802 3245.429932 105.070297 58060.578125 107.049637 13220.5 115.054619 15388.070312 117.053093 3979.610107 117.063423 9366.540039 117.070198 567210.6875 117.084923 12961.150391 117.091293 604353.1875 119.085876 14431.69043 123.092041 2328.5 126.510567 2258.149902 128.061646 5510.080078 129.069931 23191.009766 130.077942 8080.109863 131.085663 89608.921875 134.072937 16409.189453 135.08075 8759.519531 143.085785 3067.469971 144.093216 17591.380859 145.065598 3810.77002 147.080399 42112.089844 151.074936 3108.97998 157.100906 6336.459961 159.057571 3837.790039 159.07341 6681.25 159.081863 14777.230469 159.08963 41732.71875 159.095276 42269.300781 159.116852 5222781.5 159.138962 15943.040039 159.144501 34444.820312 159.152359 11060.879883 159.169006 6253.319824 160.120697 7433.669922 161.132874 5325.970215 163.075073 46560.460938 177.09198 3596.219971 177.114639 1673.969971 177.12738 83075.078125 183.118454 3453.129883 187.112152 13711.240234 205.122269 42932.679688 230.873489 2816.860107 257.190033 5764.180176 303.19519 395150.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016289876 PEPMASS=357.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1O INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-17-9-10-18(14(4)22)19(23)11-17/h5-13,20,23-24H,1-4H3 INCHIAUX=PCRFABOAWWSEFC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289876 SCANS=9383 53.039539 30915.410156 55.052689 13485.320312 55.055149 566945.375 55.05764 38323.179688 56.368832 19276.929688 58.963459 20388.220703 64.245956 21068.150391 65.039597 34953.511719 71.050163 34982.140625 78.092682 22189.439453 79.055061 45947.671875 81.070549 197679.453125 91.050262 17545.109375 91.054863 1513383.75 92.057938 43815.230469 92.552261 120231.046875 93.83783 24889.470703 95.050652 22471.740234 103.054749 47459.070312 103.064743 21568.189453 104.233757 22289.220703 105.070412 449347.8125 111.044647 62775.828125 115.054626 284992.71875 116.062759 38442.121094 117.070251 7271733.5 118.073341 432189.28125 118.080856 38672.820312 119.085907 217788.125 125.060013 387899.0 128.061951 112883.828125 129.070038 352714.21875 130.078049 259482.15625 131.085693 1548029.625 132.08902 98649.71875 134.07283 212277.46875 144.093307 402451.03125 145.065231 94041.007812 153.054718 4214224.0 154.058167 127696.273438 157.101257 90385.546875 159.065353 50448.71875 159.074188 63010.628906 159.081772 111963.171875 159.089569 426577.09375 159.095154 368652.4375 159.116943 55098048.0 159.138657 208292.078125 159.144409 358068.9375 159.152344 130533.617188 159.159882 67373.59375 160.120224 3713444.75 177.127625 369417.34375 187.111649 162339.015625 195.80484 27359.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016289878 PEPMASS=379.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1O INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-17-9-10-18(14(4)22)19(23)11-17/h5-13,20,23-24H,1-4H3 INCHIAUX=PCRFABOAWWSEFC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289878 SCANS=9384 58.065929 33980.878906 58.146992 13222.980469 61.71851 11702.879883 71.050102 16063.599609 80.023453 12998.75 81.634491 13951.599609 86.097023 59435.730469 87.100349 24395.080078 92.549896 29475.990234 94.786652 31601.300781 103.123123 18428.689453 105.070213 135052.125 106.073357 37528.371094 119.916298 16991.800781 129.09259 21614.080078 129.102432 984933.3125 130.106094 318808.21875 134.072372 39633.71875 135.07547 19889.189453 156.149872 17160.929688 159.11676 18428.439453 160.120117 37106.101562 161.132294 20716.179688 162.090256 16839.880859 162.136002 24193.720703 174.160172 65670.546875 175.036499 340806.5625 175.163132 36060.710938 177.127472 389259.59375 178.13092 382220.375 179.12706 20230.5 183.495239 15028.820312 187.112213 53555.359375 188.115585 60780.878906 227.104599 63250.378906 232.169678 32999.339844 233.173767 66645.0625 244.169983 17855.839844 245.172821 38931.75 250.180359 55362.058594 251.18367 119460.390625 262.180176 415211.15625 263.183502 1142231.25 307.23703 161056.734375 308.241211 909534.75 379.051575 43406.660156 379.151581 6388106.0 379.278473 245785.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016289880 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1O INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-17-9-10-18(14(4)22)19(23)11-17/h5-13,20,23-24H,1-4H3 INCHIAUX=PCRFABOAWWSEFC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289880 SCANS=9385 55.055069 121524.296875 55.05727 12665.419922 60.98624 9531.219727 71.04985 16250.269531 72.171593 11722.469727 79.055153 19160.509766 81.070427 61198.371094 91.050179 6464.029785 91.054787 408982.21875 92.548149 31084.580078 92.554451 69744.148438 105.070351 194960.9375 107.049217 16840.490234 107.463753 12732.570312 115.054382 85235.53125 117.07019 1858836.75 118.077797 16796.939453 119.085823 26491.650391 128.062057 24811.410156 129.06987 72737.023438 130.077713 37389.949219 131.085663 451807.875 134.072601 83830.210938 142.678162 11419.549805 143.085922 18134.640625 144.093414 105590.210938 144.506622 13412.870117 145.065781 28268.970703 153.054565 203545.25 153.066742 8265.490234 157.102097 20408.169922 159.081924 37107.238281 159.089355 126574.976562 159.094971 98573.351562 159.116867 19211318.0 159.138168 107850.539062 159.144241 130644.78125 159.152222 43537.28125 170.154053 16928.410156 177.127411 389858.59375 183.101685 11792.30957 183.116791 44216.121094 187.111572 21445.480469 201.127594 33980.050781 333.220428 25327.400391 371.014984 12144.730469 382.939056 11725.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016289882 PEPMASS=374.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cc1O INCHI=InChI=1S/C21H24O5/c1-12(2)20(24)16-7-5-15(6-8-16)13(3)21(25)26-17-9-10-18(14(4)22)19(23)11-17/h5-13,20,23-24H,1-4H3 INCHIAUX=PCRFABOAWWSEFC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:2420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289882 SCANS=9386 51.024078 12277.55957 53.03968 12534.780273 55.05513 159049.171875 55.05759 14576.879883 57.39299 8621.580078 59.06945 7777.959961 66.228699 7695.140137 71.049957 145261.71875 73.316948 7123.410156 78.501587 7647.910156 79.054977 53509.839844 81.070503 70877.671875 91.050232 9235.610352 91.054863 568262.9375 92.553932 34234.160156 93.07048 28851.279297 103.054649 22325.839844 105.070374 905416.0 107.049637 86815.453125 107.085876 34560.660156 115.05423 73808.023438 116.062271 16927.710938 117.070236 1908184.375 118.0774 11867.139648 119.086052 29861.830078 121.064781 31838.039062 122.985558 8449.719727 128.062347 18306.160156 129.069901 81629.117188 130.077637 62452.878906 131.085648 413407.34375 133.065048 29580.890625 133.101288 26074.539062 134.072769 840767.375 135.044312 118414.273438 135.08046 124991.359375 139.780441 10731.169922 142.078049 12173.459961 143.085587 12243.870117 144.093567 127988.507812 145.064896 128440.273438 153.054703 3500362.75 153.080505 21362.699219 157.101334 36011.539062 159.065552 20345.380859 159.074371 21329.630859 159.081406 64332.429688 159.089737 152648.125 159.095184 151754.375 159.116913 21353076.0 159.13887 76472.296875 159.144531 153424.625 159.152176 42842.660156 159.159927 25512.740234 172.088913 15703.339844 177.127441 3407700.0 187.111923 275425.875 187.128296 17525.490234 261.213104 8846.419922 378.967224 9911.290039 383.92746 9907.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016289884 PEPMASS=388.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_(R)-(-)-methyl mandelate (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)C(C)c1ccc(C(O)C(C)C)cc1)c1ccccc1 INCHI=InChI=1S/C22H26O5/c1-14(2)19(23)17-12-10-16(11-13-17)15(3)21(24)27-20(22(25)26-4)18-8-6-5-7-9-18/h5-15,19-20,23H,1-4H3/t15?,19?,20-/m1/s1 INCHIAUX=KBFHVXYSXAUQID-RGKRWLCDSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289884 SCANS=9387 52.802761 7534.390137 55.055222 27284.990234 63.360371 8653.419922 73.065643 9421.75 77.039284 10550.94043 81.07058 16476.710938 91.054893 267055.375 91.327339 8865.490234 92.551338 18633.240234 93.070557 37875.410156 95.049637 37384.769531 105.070374 220386.046875 107.049583 513707.84375 107.056908 24328.519531 109.816299 10103.370117 111.937241 9500.990234 115.054657 34324.78125 117.070198 791300.5 118.07795 125286.84375 119.085808 92243.226562 121.065063 2448661.75 128.062439 40438.109375 129.070099 104469.4375 130.07753 19151.830078 131.085693 179171.78125 132.093719 12131.900391 132.822601 9601.879883 143.074081 24071.160156 143.085602 877511.25 143.097198 25367.169922 144.093399 21096.410156 145.064896 81991.453125 145.101074 173199.03125 149.059799 1769049.0 157.101303 87262.273438 158.109482 14999.849609 159.081909 15532.950195 159.08989 38730.960938 159.116867 5959955.5 159.137863 32543.300781 159.144424 35197.511719 160.124832 67145.140625 163.075241 249011.75 165.054459 10487.69043 167.07048 129332.976562 169.100952 131125.328125 177.091461 55270.121094 177.12738 50461.539062 178.077545 31268.580078 187.111847 141819.4375 189.091202 59768.078125 191.085663 23302.179688 192.093552 199558.71875 203.087738 10460.94043 203.106476 24242.740234 205.101196 294462.1875 205.12236 108259.84375 215.106949 50614.300781 217.101212 19268.800781 218.108597 23393.519531 219.11702 23872.470703 220.124191 12239.69043 223.111374 14141.469727 232.125305 53598.261719 247.094147 13506.19043 247.148087 1037620.6875 247.175507 15720.599609 251.106628 95950.15625 265.123047 37742.878906 265.158051 73714.242188 275.142334 68599.601562 293.153381 552354.0 307.169098 1047224.25 348.215454 11956.589844 348.632141 10437.629883 352.89325 11871.839844 353.174011 89521.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016289886 PEPMASS=499.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cinchonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C(C)c1ccc(C(O)C(C)C)cc1)c1ccnc2ccccc12 INCHI=InChI=1S/C32H38N2O3/c1-5-22-19-34-17-15-25(22)18-29(34)31(27-14-16-33-28-9-7-6-8-26(27)28)37-32(36)21(4)23-10-12-24(13-11-23)30(35)20(2)3/h5-14,16,20-22,25,29-31,35H,1,15,17-19H2,2-4H3/t21?,22-,25-,29-,30?,31-/m0/s1 INCHIAUX=SCZFVUQPQSDYAL-AGLGTDOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289886 SCANS=9388 53.039509 9108.099609 53.476089 34291.621094 55.055199 16673.119141 55.474331 18138.259766 55.477249 158613.203125 55.48172 14626.400391 57.248161 4853.990234 58.065899 9737.790039 66.482933 4661.899902 67.055183 40016.179688 68.050087 9106.450195 69.058128 5893.310059 70.065903 14789.030273 71.050056 29935.160156 79.055031 178287.84375 80.050232 34127.480469 80.273819 6656.600098 81.070648 244322.328125 81.074661 4968.990234 82.065933 45007.71875 86.097069 6731.049805 91.054947 61387.320312 92.551773 11853.530273 93.070602 37123.890625 94.065773 53188.628906 95.049896 9628.929688 95.073708 58861.070312 95.086258 19482.060547 96.08139 44116.660156 103.054993 6723.02002 105.05983 6970.060059 105.070427 296143.15625 105.076141 4089.47998 106.06559 31443.279297 106.073761 18376.259766 107.049629 17911.630859 107.060944 8862.209961 107.085991 38835.710938 108.069687 6936.189941 108.081284 88136.640625 109.089172 14565.339844 109.101601 19898.320312 110.096977 95236.890625 115.05455 19612.210938 117.070236 84387.6875 117.206062 5373.790039 119.07325 6666.720215 119.086029 10375.799805 119.665428 5147.069824 120.080963 24796.880859 121.028526 26692.589844 121.065559 5366.810059 121.089104 9616.219727 122.096748 49723.949219 123.092018 2082362.875 124.095512 608066.8125 124.111526 16088.599609 124.821564 6005.890137 129.102554 20987.380859 130.065369 287521.0 131.086136 7921.350098 132.080978 64049.589844 133.065002 6123.580078 133.101288 8660.160156 134.062469 7301.700195 134.072876 165775.46875 134.096558 212691.640625 135.081421 41846.488281 135.104034 29938.640625 136.083725 5786.910156 136.112274 122086.390625 138.128006 6831.310059 138.600739 5845.569824 142.065277 140439.15625 143.073059 130260.273438 144.081024 153046.6875 144.092545 6981.560059 146.09697 9766.700195 148.112717 7546.640137 152.106659 9295.110352 154.055878 4378.140137 154.065277 219239.125 155.072952 34341.679688 156.080948 355667.46875 158.06041 16423.429688 159.06813 31253.599609 159.116928 189783.765625 165.07077 5928.299805 166.065231 56860.160156 166.122574 43978.039062 167.072998 94061.046875 167.086121 7997.290039 168.080887 455844.0625 168.096054 7075.950195 169.076157 78146.46875 169.089249 19244.869141 170.096436 53953.449219 171.091232 9985.150391 172.075638 18390.380859 172.13324 20342.859375 173.116943 10878.519531 173.138 8705.94043 177.115677 7743.990234 177.127502 405094.5 177.143478 12825.549805 178.086456 25572.349609 178.130951 90788.101562 179.089157 19476.009766 180.080795 166801.921875 180.09581 11792.490234 181.075027 29112.169922 181.089188 23821.859375 182.083633 11068.799805 182.096893 60960.058594 183.091995 45497.78125 184.111832 8300.179688 185.107895 9812.549805 187.111832 52497.300781 188.115067 29821.109375 191.072678 6938.240234 192.080719 28556.630859 193.088196 28877.519531 194.080963 8648.820312 194.097 90026.476562 195.091782 22307.789062 196.112396 102820.453125 197.107498 94306.679688 204.080994 45466.589844 205.088715 34628.808594 206.097046 70638.140625 207.105301 16334.679688 208.11235 71967.210938 209.106125 29669.140625 210.128204 11568.169922 214.154449 6009.0 217.088898 18786.619141 218.095963 50493.859375 219.105774 38655.320312 220.11264 48036.371094 221.106201 52018.078125 222.128387 25322.039062 223.123077 106451.992188 229.618011 6117.97998 230.095856 12784.05957 231.104645 18874.710938 232.112473 50625.300781 233.121948 10293.580078 234.127914 269600.75 235.122437 118151.757812 236.129822 27661.269531 236.145401 25216.679688 237.13765 11929.709961 246.127319 60770.460938 248.143661 113950.21875 249.138809 24449.230469 250.160004 7750.899902 255.500137 5551.990234 260.143433 22826.640625 266.151215 8050.399902 275.155151 18642.019531 277.107666 18310.199219 277.170105 2429048.25 277.269653 7475.390137 295.180603 338840.25 295.21524 11083.139648 315.398834 7137.040039 327.206757 52485.691406 328.210205 106005.703125 364.191864 7466.75 365.194 18236.240234 410.250366 16362.959961 428.263855 16788.990234 481.28537 751729.75 487.484528 6143.399902 499.240326 35991.960938 499.292847 2844290.25 END IONS BEGIN IONS TITLE=CCMSLIB00016289888 PEPMASS=499.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_cinchonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C(C)c1ccc(C(O)C(C)C)cc1)c1ccnc2ccccc12 INCHI=InChI=1S/C32H38N2O3/c1-5-22-19-34-17-15-25(22)18-29(34)31(27-14-16-33-28-9-7-6-8-26(27)28)37-32(36)21(4)23-10-12-24(13-11-23)30(35)20(2)3/h5-14,16,20-22,25,29-31,35H,1,15,17-19H2,2-4H3/t21?,22-,25-,29-,30?,31-/m0/s1 INCHIAUX=SCZFVUQPQSDYAL-AGLGTDOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289888 SCANS=9389 50.50811 4015.100098 53.039379 6898.029785 53.47575 14927.320312 55.05508 11149.530273 55.474079 9675.929688 55.477039 162577.84375 55.760189 4208.359863 58.065781 6691.970215 67.054749 24078.019531 68.693222 4635.220215 69.290894 5181.339844 70.065643 5373.649902 71.049568 22502.189453 71.053131 4943.459961 72.611351 4895.27002 74.486092 5362.089844 79.055023 122494.046875 80.049896 20053.529297 81.070572 179319.765625 82.065758 29728.980469 82.526917 4877.72998 82.95079 4872.740234 90.9767 9947.950195 91.05484 43625.941406 92.552887 19945.660156 93.07048 31080.019531 94.065407 19790.980469 95.049347 14336.780273 95.073196 16746.449219 96.081131 29471.539062 105.063553 10831.160156 105.070343 194860.9375 106.065353 12790.030273 107.04924 15417.549805 107.073357 9577.089844 107.08609 30185.580078 108.0811 66396.203125 110.096809 78519.992188 111.108994 5413.450195 115.054207 13705.860352 117.069962 32040.529297 119.072693 5687.950195 120.080841 12438.400391 121.065132 8740.80957 122.096527 39177.449219 123.091972 15765.839844 124.095039 6902.970215 124.112183 13275.320312 124.82132 9636.19043 130.065262 173308.4375 132.080505 27821.880859 134.072739 105478.023438 134.096405 146763.65625 135.080368 30465.179688 135.104141 22619.460938 136.111877 39707.601562 142.065277 107521.851562 143.062347 8553.790039 143.072968 105040.8125 144.080948 98947.8125 146.095505 5709.700195 154.065109 185139.78125 155.073288 38505.550781 156.080826 272943.40625 157.08905 5833.209961 158.059662 14978.389648 159.067871 12882.570312 159.116867 72811.273438 166.065155 43953.0 166.122467 34862.96875 167.059891 9705.099609 167.072998 80217.953125 168.08078 327142.59375 168.091858 4673.419922 169.075882 57310.75 169.088669 11778.980469 170.096146 39685.890625 171.092407 7823.47998 177.111481 6298.560059 177.127335 233674.375 180.080612 114360.328125 180.09584 8975.219727 181.075882 13717.030273 181.089401 11164.269531 182.082443 8796.969727 182.096298 41327.230469 183.091583 47482.980469 191.072525 7789.970215 192.081497 27331.269531 193.088547 18932.279297 194.096375 59827.660156 195.091629 23540.410156 196.096954 5794.689941 196.11261 70145.578125 197.10759 50815.339844 204.080856 48339.46875 205.089157 19683.859375 206.096542 51407.648438 207.106064 8150.589844 208.112762 45982.671875 209.107559 22700.080078 218.09671 34647.390625 219.104523 20489.320312 220.112289 42718.488281 221.107254 33564.050781 222.111984 12663.549805 222.128571 20780.970703 223.122742 83088.898438 230.09314 5225.029785 231.104324 13711.870117 232.112152 38252.128906 233.121033 12072.580078 234.127686 184272.984375 235.122131 83730.828125 235.142502 5829.509766 236.13028 22927.0 236.146072 6756.319824 246.127899 46612.519531 247.122803 10869.339844 248.143768 92186.648438 249.138687 25012.619141 260.143616 13898.259766 275.152802 15495.459961 277.10733 12069.450195 277.169891 1873426.125 295.146027 8692.75 295.18045 302488.21875 295.214752 8366.429688 346.18811 6528.52002 384.013153 5100.140137 481.285065 275455.96875 499.295349 2927138.75 499.446564 18687.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016289890 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-12-17(21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=VPSJDVSOFOTDEC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289890 SCANS=9390 51.777939 2596.47998 53.0396 6996.330078 53.28574 2250.52002 55.055149 48110.609375 55.057671 4387.439941 57.034389 13490.089844 64.906807 2806.459961 65.039658 4311.419922 65.068748 2598.179932 68.760643 2896.709961 69.070824 6522.22998 71.049973 7856.459961 71.086411 2950.629883 77.039452 4815.910156 79.05027 3830.26001 79.054962 124928.460938 80.058388 6742.459961 81.060966 4056.76001 81.070602 975257.25 81.080223 4936.899902 82.073868 49247.738281 86.097153 2682.050049 91.054832 83082.53125 91.06044 5216.669922 92.548553 6572.540039 92.554153 5833.049805 99.06765 3880.699951 99.080994 598802.5625 100.084251 30646.859375 103.055229 4265.390137 105.070427 52781.25 107.049538 10417.709961 115.054359 33844.730469 117.053207 6095.689941 117.070229 927644.875 117.084923 9064.530273 117.091316 365607.28125 118.073357 72223.828125 118.094978 22864.869141 119.085777 21292.390625 123.091507 4535.569824 128.062195 10425.469727 129.070038 38150.488281 129.103363 3783.22998 130.078049 16238.480469 131.085678 148056.6875 132.089005 8458.049805 134.072754 11809.910156 135.080673 7534.509766 143.085602 4289.330078 144.093399 37600.28125 145.064972 3786.72998 147.080505 41191.828125 157.101135 5872.990234 159.051498 3324.780029 159.066391 5434.109863 159.074356 7217.169922 159.081543 15854.299805 159.089523 52340.339844 159.095016 39967.769531 159.116913 6946926.5 159.138489 35426.058594 159.144333 43744.558594 159.152222 18180.949219 159.159897 8262.969727 159.16832 3803.350098 159.174591 6596.569824 160.120193 718956.375 161.132599 10040.94043 163.074966 32444.589844 165.066284 4332.319824 177.092163 4412.129883 177.127518 65395.71875 187.111908 11120.320312 205.122589 22419.029297 206.124756 5351.540039 215.413513 2866.330078 223.711975 3307.189941 257.190765 4534.77002 303.195099 98399.539062 304.197662 30159.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016289892 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-12-17(21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=VPSJDVSOFOTDEC-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289892 SCANS=9391 53.039589 7178.560059 54.479641 1997.300049 55.05508 33096.960938 57.034431 13534.110352 65.039551 3255.709961 69.070633 8943.05957 71.049942 10319.080078 71.086304 4694.160156 74.620232 1993.030029 74.632973 1739.310059 77.039383 3066.929932 79.05027 3914.149902 79.054947 109638.171875 79.058411 2803.590088 81.060707 7070.319824 81.07058 963936.25 82.905823 2138.77002 91.054764 48639.019531 91.060387 3022.070068 92.552132 4572.390137 93.979599 2205.929932 97.065247 3263.840088 99.08094 676674.75 103.054802 3245.429932 105.070297 58060.578125 107.049637 13220.5 115.054619 15388.070312 117.053093 3979.610107 117.063423 9366.540039 117.070198 567210.6875 117.084923 12961.150391 117.091293 604353.1875 119.085876 14431.69043 123.092041 2328.5 126.510567 2258.149902 128.061646 5510.080078 129.069931 23191.009766 130.077942 8080.109863 131.085663 89608.921875 134.072937 16409.189453 135.08075 8759.519531 143.085785 3067.469971 144.093216 17591.380859 145.065598 3810.77002 147.080399 42112.089844 151.074936 3108.97998 157.100906 6336.459961 159.057571 3837.790039 159.07341 6681.25 159.081863 14777.230469 159.08963 41732.71875 159.095276 42269.300781 159.116852 5222781.5 159.138962 15943.040039 159.144501 34444.820312 159.152359 11060.879883 159.169006 6253.319824 160.120697 7433.669922 161.132874 5325.970215 163.075073 46560.460938 177.09198 3596.219971 177.114639 1673.969971 177.12738 83075.078125 183.118454 3453.129883 187.112152 13711.240234 205.122269 42932.679688 230.873489 2816.860107 257.190033 5764.180176 303.19519 395150.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016289894 PEPMASS=404.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_D-Mannitol (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O8/c1-10(2)16(23)13-6-4-12(5-7-13)11(3)19(26)27-15(9-21)18(25)17(24)14(22)8-20/h4-7,10-11,14-18,20-25H,8-9H2,1-3H3/t11?,14-,15-,16?,17-,18-/m1/s1 INCHIAUX=ZEJXPEYZUFBFBR-ZPNVCOAUSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289894 SCANS=9392 53.039501 9796.879883 55.018761 5893.100098 55.05508 43183.25 57.034451 39479.988281 61.029339 43224.191406 65.039597 3785.110107 69.034317 532126.5625 69.037483 9715.549805 69.700531 4759.319824 71.049973 44980.429688 73.02903 14985.139648 81.034157 38789.109375 81.070473 9647.25 83.044884 9159.379883 83.04985 208149.328125 84.081253 4968.910156 85.029068 167858.875 86.097107 6594.330078 87.044708 86502.3125 89.967102 4302.950195 91.039284 11207.730469 91.054863 79573.726562 92.550301 21094.289062 97.0289 8338.599609 98.032066 5430.930176 99.037987 9584.179688 99.044571 193709.0 99.050087 4216.259766 101.059883 10459.410156 103.039368 53023.441406 103.054451 8076.339844 105.070343 64741.941406 107.049461 8755.580078 111.044449 302089.6875 111.052269 11688.19043 115.054497 30429.369141 116.062042 5172.569824 117.055458 20420.259766 117.070213 930100.5 118.073257 6469.430176 119.085983 11508.040039 127.038628 7752.720215 128.061768 7088.740234 129.054794 1020650.125 129.070236 26793.089844 130.077896 13709.540039 131.085663 155023.96875 134.072952 36879.878906 135.080383 6896.700195 144.092911 34550.671875 145.065521 5623.549805 147.040863 6540.899902 147.065262 819896.6875 147.079407 45046.101562 157.101715 10279.269531 159.081406 21794.560547 159.089645 57178.699219 159.095123 53041.25 159.116898 8169756.0 159.138092 33314.378906 159.144547 60280.421875 159.160004 10841.719727 159.175751 8288.259766 160.120071 58751.050781 161.123245 39888.578125 163.075134 36946.261719 164.080139 6102.470215 165.07576 489160.28125 175.683472 5049.620117 177.127472 184632.84375 187.112305 28722.220703 205.122269 74026.09375 206.125504 6980.560059 207.128311 10093.589844 315.156738 8310.740234 333.169525 1655089.625 351.180023 200947.46875 367.608643 5581.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016289896 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-11-5-4-6-17(21)12-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=YUZRYWLVGAONFH-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289896 SCANS=9393 51.777939 2596.47998 53.0396 6996.330078 53.28574 2250.52002 55.055149 48110.609375 55.057671 4387.439941 57.034389 13490.089844 64.906807 2806.459961 65.039658 4311.419922 65.068748 2598.179932 68.760643 2896.709961 69.070824 6522.22998 71.049973 7856.459961 71.086411 2950.629883 77.039452 4815.910156 79.05027 3830.26001 79.054962 124928.460938 80.058388 6742.459961 81.060966 4056.76001 81.070602 975257.25 81.080223 4936.899902 82.073868 49247.738281 86.097153 2682.050049 91.054832 83082.53125 91.06044 5216.669922 92.548553 6572.540039 92.554153 5833.049805 99.06765 3880.699951 99.080994 598802.5625 100.084251 30646.859375 103.055229 4265.390137 105.070427 52781.25 107.049538 10417.709961 115.054359 33844.730469 117.053207 6095.689941 117.070229 927644.875 117.084923 9064.530273 117.091316 365607.28125 118.073357 72223.828125 118.094978 22864.869141 119.085777 21292.390625 123.091507 4535.569824 128.062195 10425.469727 129.070038 38150.488281 129.103363 3783.22998 130.078049 16238.480469 131.085678 148056.6875 132.089005 8458.049805 134.072754 11809.910156 135.080673 7534.509766 143.085602 4289.330078 144.093399 37600.28125 145.064972 3786.72998 147.080505 41191.828125 157.101135 5872.990234 159.051498 3324.780029 159.066391 5434.109863 159.074356 7217.169922 159.081543 15854.299805 159.089523 52340.339844 159.095016 39967.769531 159.116913 6946926.5 159.138489 35426.058594 159.144333 43744.558594 159.152222 18180.949219 159.159897 8262.969727 159.16832 3803.350098 159.174591 6596.569824 160.120193 718956.375 161.132599 10040.94043 163.074966 32444.589844 165.066284 4332.319824 177.092163 4412.129883 177.127518 65395.71875 187.111908 11120.320312 205.122589 22419.029297 206.124756 5351.540039 215.413513 2866.330078 223.711975 3307.189941 257.190765 4534.77002 303.195099 98399.539062 304.197662 30159.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016289898 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyhexane (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-11-5-4-6-17(21)12-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=YUZRYWLVGAONFH-UHFFFAOYSA-N PUBMED=OH_IBU_Old_OH.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289898 SCANS=9394 53.039589 7178.560059 54.479641 1997.300049 55.05508 33096.960938 57.034431 13534.110352 65.039551 3255.709961 69.070633 8943.05957 71.049942 10319.080078 71.086304 4694.160156 74.620232 1993.030029 74.632973 1739.310059 77.039383 3066.929932 79.05027 3914.149902 79.054947 109638.171875 79.058411 2803.590088 81.060707 7070.319824 81.07058 963936.25 82.905823 2138.77002 91.054764 48639.019531 91.060387 3022.070068 92.552132 4572.390137 93.979599 2205.929932 97.065247 3263.840088 99.08094 676674.75 103.054802 3245.429932 105.070297 58060.578125 107.049637 13220.5 115.054619 15388.070312 117.053093 3979.610107 117.063423 9366.540039 117.070198 567210.6875 117.084923 12961.150391 117.091293 604353.1875 119.085876 14431.69043 123.092041 2328.5 126.510567 2258.149902 128.061646 5510.080078 129.069931 23191.009766 130.077942 8080.109863 131.085663 89608.921875 134.072937 16409.189453 135.08075 8759.519531 143.085785 3067.469971 144.093216 17591.380859 145.065598 3810.77002 147.080399 42112.089844 151.074936 3108.97998 157.100906 6336.459961 159.057571 3837.790039 159.07341 6681.25 159.081863 14777.230469 159.08963 41732.71875 159.095276 42269.300781 159.116852 5222781.5 159.138962 15943.040039 159.144501 34444.820312 159.152359 11060.879883 159.169006 6253.319824 160.120697 7433.669922 161.132874 5325.970215 163.075073 46560.460938 177.09198 3596.219971 177.114639 1673.969971 177.12738 83075.078125 183.118454 3453.129883 187.112152 13711.240234 205.122269 42932.679688 230.873489 2816.860107 257.190033 5764.180176 303.19519 395150.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016289901 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_gamma-aminobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO4/c1-11(2)16(21)14-8-6-13(7-9-14)12(3)17(22)18-10-4-5-15(19)20/h6-9,11-12,16,21H,4-5,10H2,1-3H3,(H,18,22)(H,19,20) INCHIAUX=YWNQWOCGZITFBQ-UHFFFAOYSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289901 SCANS=9395 50.639191 5201.740234 50.720718 6208.180176 53.973259 5243.27002 55.055111 61989.828125 69.034286 49331.699219 71.049957 102951.242188 73.065536 32661.699219 77.039589 8000.439941 79.054947 29744.800781 81.070557 26910.119141 83.92601 6845.600098 86.060722 2600730.5 86.071381 16811.519531 86.097122 8526.900391 87.044731 316892.21875 91.054802 189427.453125 92.549667 7946.77002 93.070503 12887.0 101.91227 7017.310059 103.054321 8659.709961 104.071083 1051093.125 105.059914 11136.280273 105.070328 649386.6875 105.080643 10853.44043 106.073723 28195.619141 107.049553 57572.160156 107.085953 18655.800781 107.097351 7777.72998 110.033623 8442.870117 115.054642 24864.990234 117.070198 778647.9375 119.085823 111988.398438 121.064972 20383.369141 128.061539 9851.129883 129.07019 26879.330078 130.049728 37544.390625 130.078018 14741.290039 131.085648 161483.703125 133.064911 14520.540039 133.101395 25401.400391 134.072723 449457.53125 135.080795 87137.59375 144.093292 40993.5 145.065033 60086.628906 145.158081 7842.080078 153.02478 7023.390137 159.081253 23005.560547 159.08963 47928.050781 159.095108 45950.070312 159.116898 7427297.0 159.138245 39205.121094 159.144379 50801.570312 159.152313 17809.640625 161.132324 20485.230469 177.127426 1828111.625 178.130737 194241.390625 187.111908 222992.890625 188.115479 29967.189453 233.899948 7108.169922 245.173584 17457.839844 262.15451 10273.69043 262.180115 118339.476562 263.183533 718805.25 263.224121 10965.799805 290.174927 676287.5625 308.241302 360438.125 END IONS BEGIN IONS TITLE=CCMSLIB00016289903 PEPMASS=620.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_Tomatidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1C[C@@H](C)CC[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C40H61NO4/c1-23(2)36(43)28-10-8-27(9-11-28)25(4)37(44)41-22-24(3)14-19-40(41)26(5)35-34(45-40)21-33-31-13-12-29-20-30(42)15-17-38(29,6)32(31)16-18-39(33,35)7/h8-11,23-26,29-36,42-43H,12-22H2,1-7H3/t24-,25?,26-,29-,30-,31+,32-,33-,34-,35-,36?,38-,39-,40-/m0/s1 INCHIAUX=NTFXYAXKXZBSQM-MIDMVVSJSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:2956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289903 SCANS=9396 52.673248 10708.860352 53.963551 10979.669922 53.998901 10592.259766 55.055061 16925.169922 58.065899 11545.299805 58.190369 11153.94043 66.936333 22787.330078 66.939568 45901.308594 67.054909 70667.90625 68.439201 11765.360352 68.936546 34844.910156 68.940712 349763.96875 69.070511 47521.308594 70.065933 203739.421875 79.054962 134387.421875 81.066338 16635.039062 81.07061 200990.203125 83.086342 19625.949219 83.355087 11714.360352 85.437576 14250.009766 86.060501 50280.699219 89.916237 12739.639648 91.05481 196186.765625 92.553223 85870.90625 93.070419 199419.3125 94.065514 15942.269531 95.050011 14708.94043 95.086166 178866.140625 95.134872 13078.129883 96.081192 48160.300781 98.096779 32846.378906 105.070374 575196.3125 106.113724 12281.44043 107.08593 323385.875 109.064873 21419.130859 109.101723 168497.859375 114.09166 207782.203125 117.070137 175822.78125 119.085922 334482.96875 121.101631 168250.828125 123.116997 35066.410156 124.112373 306654.28125 126.128021 452002.46875 127.111839 38541.289062 129.070099 24450.089844 131.085739 200300.578125 133.101257 277063.46875 134.286438 14351.570312 135.080658 12040.580078 135.116928 150891.4375 137.059525 16692.789062 143.085861 39859.910156 144.092575 19620.699219 145.08963 22180.599609 145.101303 444999.03125 147.116928 742289.625 149.13266 70971.21875 150.127884 32972.410156 154.121338 15873.30957 155.113983 27972.539062 157.101318 67420.140625 159.116913 885620.125 160.121017 25983.390625 161.132553 2193032.25 163.075424 14973.610352 163.147385 17254.140625 164.143585 50214.148438 171.117157 75670.84375 173.132385 259689.578125 175.148361 70114.453125 177.127151 93738.023438 185.132492 117855.921875 187.148392 80665.429688 189.162964 20619.550781 196.097641 17220.310547 199.148041 119025.703125 201.163895 23999.619141 205.122665 38014.878906 213.163651 55103.539062 215.18045 35571.410156 227.179291 35744.390625 231.138077 125908.960938 235.980347 14607.089844 253.195557 53213.828125 255.210663 1037473.1875 290.175507 16671.720703 296.164093 26146.869141 309.141266 13523.169922 380.33139 497756.59375 380.369995 11939.55957 381.221405 17671.429688 382.200958 42596.910156 398.341339 65878.796875 477.336487 106205.273438 543.48877 14375.0 584.450439 29855.390625 602.457092 844800.375 620.258667 37501.019531 620.46759 6272261.0 621.471497 40526.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289905 PEPMASS=753.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Alitame (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.O.O.O.O.O INCHI=InChI=1S/2C14H25N3O4S.5H2O/c2*1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5;;;;;/h2*7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19);5*1H2/t2*7-,8+;;;;;/m11...../s1 INCHIAUX=NUFKRGBSZPCGQB-FLBSXDLDSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289905 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289905 SCANS=9397 66.488068 1916.670044 66.965157 2016.589966 71.049751 2462.26001 72.081589 16369.339844 73.374298 2139.540039 74.006767 3746.72998 78.68618 2095.389893 83.707977 5371.52002 92.550758 12925.129883 93.709579 2584.040039 95.049568 4556.799805 98.06057 5778.379883 101.985481 2243.800049 105.070572 13191.089844 107.049538 3292.530029 107.714409 2500.899902 111.832352 2360.120117 114.037628 29170.320312 114.102921 10342.240234 115.086922 3282.47998 117.070137 8945.370117 122.060333 181337.25 122.069359 6190.939941 124.653267 2612.129883 128.053207 3377.97998 131.129425 3116.26001 134.073059 4101.410156 141.049057 2702.27002 142.032059 8805.44043 147.886993 2288.51001 159.116928 50737.609375 170.061234 2388.719971 177.127777 14483.080078 187.110977 4145.200195 198.070679 4200.169922 204.138992 4126.180176 213.069275 89331.226562 213.089874 3474.02002 227.085236 9043.549805 234.021957 2881.679932 242.095718 18190.199219 246.122955 3037.340088 253.064163 18514.240234 267.09848 3222.780029 270.092224 4409.97998 308.164551 26060.269531 312.112 4164.279785 323.153564 4690.709961 324.137604 4442.620117 326.174896 3619.909912 336.160675 2929.129883 358.192078 5301.580078 366.161011 7506.029785 383.185883 27296.419922 400.212524 3040.98999 402.112915 10571.44043 488.659393 2666.98999 719.547729 3814.51001 725.856018 2807.610107 735.361938 4898.410156 753.374939 92886.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016289907 PEPMASS=416.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tomatidine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 INCHI=InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 INCHIAUX=XYNPYHXGMWJBLV-VXPJTDKGSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:2181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289907 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289907 SCANS=9398 50.827019 96529.0 55.055111 253749.671875 58.06596 115341.132812 67.055061 685942.1875 69.070587 371860.59375 70.062248 224179.15625 70.065941 4008586.0 79.051331 106304.617188 79.054993 1008939.0625 81.07058 1895427.25 83.086433 337487.65625 84.956879 108596.273438 86.096947 233546.890625 91.054657 1245143.125 92.552277 1095776.875 93.07048 1802932.75 95.086113 2054927.5 96.081573 634122.25 97.065002 265637.375 97.101784 215448.828125 98.096962 260315.25 99.081032 146942.84375 103.055237 141867.671875 104.08551 414605.75 105.063316 271235.75 105.070297 4706584.5 105.077263 285144.3125 107.08596 4001621.75 109.101624 1772079.125 114.083832 135693.203125 114.091713 3159012.25 115.396187 129196.617188 117.070267 834962.0 119.085823 3621991.75 121.101448 2630905.75 122.096222 147261.34375 123.08065 228380.875 123.116982 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26608666.0 399.324738 395435.71875 416.202942 527375.4375 416.235626 1495497.625 416.262054 924960.0625 416.352142 204372672.0 416.444672 1266658.625 416.46759 1408377.5 416.502228 499973.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289909 PEPMASS=1034.55 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tomatine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1 INCHI=InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 INCHIAUX=REJLGAUYTKNVJM-SGXCCWNXSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289909 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289909 SCANS=9399 53.376499 2350.800049 69.012154 3073.590088 71.013237 2853.530029 73.028969 12658.709961 73.589523 3435.870117 85.029022 24077.169922 91.039497 3707.550049 92.550591 21147.939453 97.02887 17653.689453 99.045372 3023.919922 105.07029 8004.169922 107.085297 3997.800049 115.039124 5402.399902 119.085732 4301.120117 124.112244 9863.160156 126.127899 8812.480469 127.039207 7169.240234 131.085663 3524.889893 133.101562 3869.22998 145.049591 10215.959961 145.101562 4049.949951 147.116821 12490.780273 148.026932 3664.820068 159.116165 8523.969727 161.132767 19927.550781 173.007324 3736.73999 177.017151 3453.629883 204.847687 3459.800049 255.211212 12542.900391 334.938385 3826.580078 362.44165 3824.280029 651.518677 3678.959961 1034.549072 7149.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016289911 PEPMASS=868.507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=alpha-Solanine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C INCHI=InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1 INCHIAUX=ZGVSETXHNHBTRK-OTYSSXIJSA-N PUBMED=OH_IBU_Food_amine.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289911 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289911 SCANS=9400 56.050308 10044.120117 63.396549 2316.409912 68.391777 2331.780029 69.070511 3564.02002 70.066093 3359.23999 71.049911 4536.720215 79.055061 2833.98999 81.070572 16076.269531 81.07457 2605.0 84.081284 3956.830078 85.029083 9361.959961 92.553627 12194.169922 95.085892 2694.340088 96.494339 6838.649902 96.500847 18377.560547 98.096962 191536.25 105.070473 3085.800049 109.101891 4814.240234 126.128014 11663.900391 133.101471 4316.879883 147.117279 3401.889893 150.127655 4154.930176 157.101761 8389.05957 159.116806 7526.540039 206.191925 4591.25 235.472244 2675.389893 259.870239 2856.889893 291.971375 2858.159912 366.317017 7402.509766 380.333679 12328.769531 382.313385 3526.649902 398.340973 65513.738281 523.623901 3330.120117 560.392456 4058.060059 706.456238 7357.52002 719.456665 4409.189941 722.443542 3741.419922 868.504883 347264.375 869.506165 8518.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016289913 PEPMASS=348.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,5-pentanediol (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H23FO3/c1-15(20(23)24-13-7-3-6-12-22)17-10-11-18(19(21)14-17)16-8-4-2-5-9-16/h2,4-5,8-11,14-15,22H,3,6-7,12-13H2,1H3 INCHIAUX=WLEPLZCNPAXRIU-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289913 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289913 SCANS=9401 50.338181 1120.819946 63.132252 1310.77002 64.600922 1211.959961 65.868607 1531.180054 69.066788 1413.01001 69.07058 39787.890625 76.855209 1474.26001 87.080933 91576.953125 87.085732 1479.839966 90.977081 2453.51001 92.549347 6878.620117 105.091499 3507.550049 113.09597 1463.089966 118.891762 1316.420044 121.783821 1388.900024 128.106857 2429.040039 158.963272 3025.169922 167.343704 1627.119995 178.077148 2990.179932 179.085007 8671.389648 184.068024 2003.410034 199.091461 41839.941406 219.730133 1463.579956 250.201263 1733.73999 277.216461 1872.48999 295.225861 4681.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016289915 PEPMASS=316.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_N,N-dimethylaminoethanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C)N(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H22FNO2/c1-13(19(22)23-14(2)21(3)4)16-10-11-17(18(20)12-16)15-8-6-5-7-9-15/h5-14H,1-4H3 INCHIAUX=HBHZCZODEKCODJ-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289915 SCANS=9402 50.704269 27127.089844 52.443039 29746.320312 54.481709 26308.740234 60.014061 28810.730469 67.836143 30164.390625 70.065804 243122.296875 72.081482 7630282.0 73.029068 180370.59375 83.754379 39286.910156 90.091904 1018602.9375 92.548088 113918.976562 92.554382 77950.367188 103.054283 49301.539062 121.045273 56804.308594 126.668678 30241.080078 159.060776 47085.488281 171.059921 53237.070312 177.069962 153556.53125 178.065018 25349.019531 178.077377 1388311.125 179.072479 28737.679688 179.08522 3276956.25 183.060272 507931.46875 184.067963 1300087.75 197.07608 720154.25 197.09584 108706.140625 199.054062 104742.53125 199.076691 171204.984375 199.091492 13506395.0 256.08902 101005.71875 271.112335 8644651.0 316.170166 6481968.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289917 PEPMASS=337.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-methylpyrimidin-5-ol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ncc(OC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)cn1 INCHI=InChI=1S/C20H17FN2O2/c1-13(20(24)25-17-11-22-14(2)23-12-17)16-8-9-18(19(21)10-16)15-6-4-3-5-7-15/h3-13H,1-2H3 INCHIAUX=YBUJQPLDNSIFPP-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289917 SCANS=9403 50.051842 1158.430054 52.947338 1059.98999 81.276222 1614.160034 92.55014 8429.040039 111.055542 62000.230469 118.467857 1356.790039 135.099716 2377.340088 199.091125 4156.779785 280.236664 1535.02002 294.181824 1521.359985 337.071869 1825.150024 358.227112 1383.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016289919 PEPMASS=288.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_ethanolamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCN)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H18FNO2/c1-12(17(20)21-10-9-19)14-7-8-15(16(18)11-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10,19H2,1H3 INCHIAUX=PCORRFJEQMYQNN-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289919 SCANS=9404 51.40691 1033.75 62.06086 38886.398438 65.334282 1261.089966 73.158699 1241.430054 81.714569 1319.589966 86.096817 2561.379883 92.549927 2418.030029 98.65844 1269.310059 103.054024 1509.099976 111.936752 1309.680054 118.381126 1623.27002 121.044884 2414.870117 121.318382 1261.640015 126.552811 1512.439941 129.10199 2479.139893 143.718735 1381.079956 144.080643 1836.0 146.256943 1785.420044 171.059967 1586.180054 177.069107 5182.240234 178.077316 36781.921875 179.085144 79631.8125 183.060486 15215.30957 184.067978 29595.390625 184.083435 2722.48999 197.076065 18869.099609 197.094315 3062.929932 199.091446 358386.40625 243.111786 3453.040039 243.149414 4983.149902 264.834839 1698.199951 270.129028 9462.950195 271.11261 23048.289062 283.182465 1427.130005 288.138824 23885.039062 288.169617 5953.640137 288.20108 2570.649902 292.85614 1434.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016289921 PEPMASS=288.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_ethanolamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCN)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H18FNO2/c1-12(17(20)21-10-9-19)14-7-8-15(16(18)11-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10,19H2,1H3 INCHIAUX=PCORRFJEQMYQNN-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289921 SCANS=9405 59.541561 69404.632812 62.060822 5828279.5 62.06411 213196.984375 62.46199 78262.109375 92.548973 197371.890625 92.554153 143832.140625 95.619713 85387.5625 103.054314 179499.421875 117.441078 74207.34375 121.0448 334483.0625 142.905167 82472.039062 143.891434 82232.59375 153.069611 187445.484375 153.571884 83072.0 159.060165 279705.15625 160.042206 85199.757812 166.077393 128603.257812 171.060287 304395.875 177.069565 742288.625 178.061325 93888.609375 178.077362 6048387.0 178.093536 153765.015625 179.085144 12848409.0 183.060196 2148937.75 184.051224 184721.71875 184.068024 5474278.0 195.079666 127176.96875 197.061569 60896.980469 197.075943 2571074.0 197.095596 336102.9375 198.082535 114923.90625 199.052704 373740.15625 199.0914 58758272.0 200.174576 83252.96875 270.101013 111656.703125 270.128021 1480884.875 271.112244 3878842.5 271.14212 155626.765625 288.138672 3924773.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289923 PEPMASS=288.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_ethanolamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCN)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H18FNO2/c1-12(17(20)21-10-9-19)14-7-8-15(16(18)11-14)13-5-3-2-4-6-13/h2-8,11-12H,9-10,19H2,1H3 INCHIAUX=PCORRFJEQMYQNN-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289923 SCANS=9406 51.692902 1280.839966 56.80772 1394.390015 62.060871 34889.339844 66.622147 1407.180054 73.028748 1504.119995 73.645927 1178.719971 86.096939 4774.109863 92.549782 4070.209961 112.075821 1920.300049 117.07003 1499.650024 121.044739 3054.909912 129.102219 1755.530029 149.065231 1614.449951 153.09108 1593.699951 156.149841 1567.469971 169.043762 1361.189941 170.164734 1668.550049 171.059799 3903.350098 172.132919 2481.959961 177.069733 5762.959961 178.077286 60258.96875 179.085144 114076.65625 179.118088 3534.610107 183.060043 20657.509766 184.067947 45755.859375 188.069031 1852.339966 197.076202 21483.650391 197.094543 4132.870117 198.08342 2406.98999 199.053925 2962.899902 199.0914 498291.1875 200.094162 2561.219971 213.10611 3773.389893 243.111954 5402.689941 243.149063 4572.259766 270.128235 4699.890137 271.112305 141356.609375 288.138824 15250.969727 288.170074 6850.930176 289.202789 3052.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016289925 PEPMASS=490.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2,6-diphenylphenol (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C33H25FO2/c1-23(27-20-21-28(31(34)22-27)24-12-5-2-6-13-24)33(35)36-32-29(25-14-7-3-8-15-25)18-11-19-30(32)26-16-9-4-10-17-26/h2-23H,1H3 INCHIAUX=GOGRDGZECLSLHR-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289925 SCANS=9407 52.259781 1514.920044 59.831951 1553.75 64.570702 1624.589966 72.239258 1708.640015 92.54892 18715.210938 92.555344 3958.48999 113.481018 1720.920044 119.45932 1784.390015 131.034363 2290.399902 153.436188 1683.300049 177.069702 3991.590088 178.077469 24709.580078 179.085144 61087.628906 183.060089 10605.950195 184.067993 26420.970703 197.075577 13035.519531 199.091354 412720.59375 229.06218 2304.350098 229.10144 5947.27002 247.111526 18768.410156 273.090271 2894.810059 289.239258 2008.680054 369.988983 2246.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016289927 PEPMASS=359.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,7-heptanediol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H27FO3/c1-17(22(25)26-15-9-4-2-3-8-14-24)19-12-13-20(21(23)16-19)18-10-6-5-7-11-18/h5-7,10-13,16-17,24H,2-4,8-9,14-15H2,1H3 INCHIAUX=QQBMHCQKCRZTCW-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289927 SCANS=9408 55.05513 7385.390137 69.070457 1765.180054 73.091568 1496.900024 84.52845 1390.199951 86.096878 1674.98999 88.022163 1844.23999 92.551559 3111.629883 97.101532 20156.75 107.390846 1407.469971 112.075943 8081.470215 115.111542 2452.48999 116.052856 4416.850098 129.102127 12433.530273 144.080643 5318.040039 178.076797 4678.390137 178.476227 1609.290039 179.085434 11641.30957 184.067307 4475.839844 186.090851 13171.530273 197.076859 2324.780029 198.650558 1611.930054 199.091461 75386.609375 212.061996 1554.109985 231.968811 1452.410034 243.149094 28071.519531 245.009811 1491.849976 247.243256 1646.719971 268.096161 2027.880005 286.105835 1877.109985 288.206451 19760.650391 359.244202 3108.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016289929 PEPMASS=376.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,7-heptanediol (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H27FO3/c1-17(22(25)26-15-9-4-2-3-8-14-24)19-12-13-20(21(23)16-19)18-10-6-5-7-11-18/h5-7,10-13,16-17,24H,2-4,8-9,14-15H2,1H3 INCHIAUX=QQBMHCQKCRZTCW-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289929 SCANS=9409 52.43586 1611.400024 55.055092 66993.046875 63.291962 1711.72998 69.07058 16014.589844 72.081657 1479.76001 84.081207 2154.209961 86.096939 7901.439941 90.58374 1690.569946 92.546654 2428.340088 92.553146 6817.370117 97.101562 251285.90625 103.054604 2661.590088 115.103737 4244.459961 115.111923 75823.929688 133.122452 2140.949951 135.162399 2038.77002 137.32547 1699.410034 156.137863 2054.23999 156.149338 5940.180176 171.060059 2846.719971 177.069641 3767.360107 178.077393 26224.179688 179.08519 87737.117188 179.100998 3873.379883 183.059418 11103.730469 184.068069 32672.990234 192.502701 1778.709961 197.076019 18788.060547 197.094604 4033.97998 199.053055 5971.399902 199.091461 917201.0 211.092667 2108.929932 245.096878 39269.949219 286.122864 2648.77002 295.184875 2238.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016289931 PEPMASS=405.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_3-(1-piperazino)phenol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1cccc(N2CCNCC2)c1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C25H25FN2O2/c1-18(20-10-11-23(24(26)16-20)19-6-3-2-4-7-19)25(29)30-22-9-5-8-21(17-22)28-14-12-27-13-15-28/h2-11,16-18,27H,12-15H2,1H3 INCHIAUX=XZHVWGYTGYROHI-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289931 SCANS=9410 56.050251 36274.160156 65.039299 21726.720703 70.065697 29980.859375 77.039803 29913.220703 85.07679 13004.69043 91.054604 46302.738281 92.549316 80017.617188 93.090668 10502.799805 94.041718 20979.220703 103.054611 101433.773438 106.065353 23351.070312 107.048943 17352.630859 108.080971 47849.808594 118.064903 16301.450195 119.072731 11675.269531 120.044632 49900.878906 121.044792 160455.265625 122.060112 223574.125 133.043991 20880.419922 134.05986 463508.0 134.070053 21721.230469 134.096542 14114.55957 135.06781 25434.949219 136.023529 12747.950195 136.053787 39090.558594 136.075546 4764537.5 136.097031 29938.689453 147.067764 25212.900391 148.075638 176770.71875 149.070541 42971.210938 151.054672 15172.049805 152.061279 22780.380859 153.069153 57056.640625 159.059647 80139.703125 160.075317 36021.640625 162.091232 311187.03125 163.084976 17141.349609 164.069275 22124.269531 165.069504 41218.308594 166.078186 70599.617188 170.052429 22118.839844 171.060089 158045.171875 176.061508 19263.160156 177.069931 396391.34375 177.089127 28325.380859 177.102005 1633652.25 178.065582 49532.050781 178.077454 2726682.0 178.110214 19818.830078 179.053696 22168.789062 179.059784 33519.269531 179.067841 30448.759766 179.085526 5956406.5 179.117599 22707350.0 179.143585 113576.851562 179.150513 126330.523438 179.159912 48847.539062 179.179855 22687.720703 183.060135 1064811.0 184.067978 2503251.0 195.080093 54246.769531 196.068176 47943.25 197.061966 20809.099609 197.076202 1189587.125 197.095703 193567.96875 198.083359 51515.351562 199.031174 39315.011719 199.041763 62804.710938 199.053253 202865.0625 199.061096 153862.578125 199.091507 25197630.0 199.141281 59698.199219 199.163773 14880.469727 199.172592 18081.490234 207.092392 32387.320312 270.12854 166354.765625 296.144104 330993.09375 362.108215 29154.359375 362.154297 965249.0 362.201263 16667.400391 372.443146 14731.929688 405.086792 36941.851562 405.196655 4768443.5 END IONS BEGIN IONS TITLE=CCMSLIB00016289933 PEPMASS=328.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_piperidin-4-ol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC1CCNCC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-14(20(23)24-17-9-11-22-12-10-17)16-7-8-18(19(21)13-16)15-5-3-2-4-6-15/h2-8,13-14,17,22H,9-12H2,1H3 INCHIAUX=ONZPAJZUEHFPCD-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289933 SCANS=9411 56.050209 401711.28125 66.352089 80223.507812 82.065208 88349.796875 83.690033 82435.398438 84.073921 116576.3125 84.081337 7883817.0 84.088707 135237.90625 84.454483 113977.640625 92.550507 696389.5 93.470871 96798.992188 102.09166 16357604.0 121.044724 269124.625 171.060394 228365.765625 177.070114 480928.84375 178.064484 85405.828125 178.077332 3059227.75 179.08522 8366087.5 183.059998 1323590.125 184.068069 3207396.75 197.076248 1773980.25 197.09465 240333.359375 198.082901 92560.65625 199.054092 250420.1875 199.091461 40136504.0 211.5159 112300.328125 240.118835 215794.25 268.113007 494171.78125 310.159515 2195924.0 328.170013 21999330.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289936 PEPMASS=328.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_piperidin-4-ol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC1CCNCC1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-14(20(23)24-17-9-11-22-12-10-17)16-7-8-18(19(21)13-16)15-5-3-2-4-6-15/h2-8,13-14,17,22H,9-12H2,1H3 INCHIAUX=ONZPAJZUEHFPCD-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289936 SCANS=9412 55.055069 207634.875 56.05032 936637.25 67.054947 488890.15625 77.409683 116965.84375 82.065788 181561.328125 84.081337 19151890.0 84.121277 97320.453125 85.065422 678998.4375 88.55793 116392.117188 92.550331 959155.625 100.076149 401942.75 102.077698 477764.0 102.080391 391421.96875 102.091682 70973728.0 102.102867 415404.875 102.105698 541894.625 102.109673 153645.234375 102.121452 120759.773438 103.054413 259729.609375 121.0448 473387.75 130.672806 117147.546875 153.069077 177574.09375 159.059921 344172.3125 166.077713 181492.828125 171.060211 355540.8125 177.069672 1174120.75 178.065704 170809.796875 178.077423 8565620.0 179.072937 287013.1875 179.085236 18203332.0 183.060196 3056920.75 184.051208 252752.015625 184.068039 7256893.0 184.085083 155976.078125 185.077255 116694.28125 196.068359 174223.9375 197.061691 77467.46875 197.076126 3546514.75 197.095276 514359.59375 199.053116 455514.5 199.091492 68088568.0 199.111572 198492.640625 211.518845 100991.726562 299.658691 110031.890625 310.159546 3345862.0 328.170105 34746200.0 328.249756 226291.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289938 PEPMASS=395.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCOCCOCCCl)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H24ClFO4/c1-16(21(24)27-14-13-26-12-11-25-10-9-22)18-7-8-19(20(23)15-18)17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3 INCHIAUX=JXLSOYRWHGNWMU-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289938 SCANS=9413 54.33881 1271.140015 70.883324 1347.73999 73.029007 3069.139893 92.550049 8856.509766 107.026337 1943.75 114.858063 1515.27002 151.05217 1834.310059 174.965881 1945.219971 178.077057 9233.700195 179.085251 25772.439453 183.060287 5142.759766 184.06749 10693.080078 197.075882 4575.890137 199.091446 116226.3125 211.353653 1721.359985 224.830627 1644.189941 236.302368 1681.560059 255.05101 1677.680054 271.112152 100013.601562 271.142181 3730.48999 413.08139 1905.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016289940 PEPMASS=412.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCOCCOCCCl)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H24ClFO4/c1-16(21(24)27-14-13-26-12-11-25-10-9-22)18-7-8-19(20(23)15-18)17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3 INCHIAUX=JXLSOYRWHGNWMU-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289940 SCANS=9414 51.409458 26921.339844 60.92028 33918.839844 63.000401 372444.21875 67.776894 93312.296875 72.70974 30193.619141 73.029137 298218.25 73.894203 34122.429688 77.039452 34339.089844 92.548393 142311.90625 92.554604 59416.238281 103.054161 56868.179688 106.340042 33046.011719 107.026154 540601.0 121.044456 77832.203125 151.051895 606118.3125 153.070129 47161.449219 159.060471 57506.769531 166.078888 40726.75 169.062149 152366.484375 171.059784 99853.507812 177.069473 174145.3125 178.077164 1366485.5 179.085159 4197564.0 183.060257 527396.1875 184.051392 60930.660156 184.067917 1475938.5 195.079056 40014.878906 197.07637 961395.9375 197.095871 168489.96875 198.083023 34792.179688 199.091431 22425110.0 199.129074 121827.03125 256.08844 98994.773438 271.050934 218397.859375 271.065704 142058.75 271.112274 30040554.0 271.173065 210145.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016289942 PEPMASS=328.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC1CCCN1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-14(20(23)24-13-17-8-5-11-22-17)16-9-10-18(19(21)12-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17,22H,5,8,11,13H2,1H3 INCHIAUX=VQHRUKROFCUGJT-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289942 SCANS=9415 56.050209 401711.28125 66.352089 80223.507812 82.065208 88349.796875 83.690033 82435.398438 84.073921 116576.3125 84.081337 7883817.0 84.088707 135237.90625 84.454483 113977.640625 92.550507 696389.5 93.470871 96798.992188 102.09166 16357604.0 121.044724 269124.625 171.060394 228365.765625 177.070114 480928.84375 178.064484 85405.828125 178.077332 3059227.75 179.08522 8366087.5 183.059998 1323590.125 184.068069 3207396.75 197.076248 1773980.25 197.09465 240333.359375 198.082901 92560.65625 199.054092 250420.1875 199.091461 40136504.0 211.5159 112300.328125 240.118835 215794.25 268.113007 494171.78125 310.159515 2195924.0 328.170013 21999330.0 END IONS BEGIN IONS TITLE=CCMSLIB00016289944 PEPMASS=328.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC1CCCN1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO2/c1-14(20(23)24-13-17-8-5-11-22-17)16-9-10-18(19(21)12-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17,22H,5,8,11,13H2,1H3 INCHIAUX=VQHRUKROFCUGJT-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289944 SCANS=9416 55.055069 207634.875 56.05032 936637.25 67.054947 488890.15625 77.409683 116965.84375 82.065788 181561.328125 84.081337 19151890.0 84.121277 97320.453125 85.065422 678998.4375 88.55793 116392.117188 92.550331 959155.625 100.076149 401942.75 102.077698 477764.0 102.080391 391421.96875 102.091682 70973728.0 102.102867 415404.875 102.105698 541894.625 102.109673 153645.234375 102.121452 120759.773438 103.054413 259729.609375 121.0448 473387.75 130.672806 117147.546875 153.069077 177574.09375 159.059921 344172.3125 166.077713 181492.828125 171.060211 355540.8125 177.069672 1174120.75 178.065704 170809.796875 178.077423 8565620.0 179.072937 287013.1875 179.085236 18203332.0 183.060196 3056920.75 184.051208 252752.015625 184.068039 7256893.0 184.085083 155976.078125 185.077255 116694.28125 196.068359 174223.9375 197.061691 77467.46875 197.076126 3546514.75 197.095276 514359.59375 199.053116 455514.5 199.091492 68088568.0 199.111572 198492.640625 211.518845 100991.726562 299.658691 110031.890625 310.159546 3345862.0 328.170105 34746200.0 328.249756 226291.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289946 PEPMASS=387.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,9-nonanediol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCCCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H31FO3/c1-19(24(27)28-17-11-6-4-2-3-5-10-16-26)21-14-15-22(23(25)18-21)20-12-8-7-9-13-20/h7-9,12-15,18-19,26H,2-6,10-11,16-17H2,1H3 INCHIAUX=FBNGYBOUTFGQGM-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289946 SCANS=9417 54.33646 1470.0 55.055119 15123.950195 57.070671 10670.780273 59.855019 1613.52002 62.20932 1412.079956 63.554901 1426.040039 65.593063 1343.689941 67.054817 1995.160034 69.070602 111595.179688 83.086067 56254.628906 92.548843 2681.530029 92.553886 2949.100098 97.101387 1999.959961 121.045387 3259.48999 125.132553 12880.230469 129.101593 2415.23999 143.142807 5861.870117 159.060196 3387.949951 168.052643 2366.610107 171.058746 2272.139893 177.06958 6287.299805 178.077271 52487.421875 179.08519 131998.4375 183.060211 18853.439453 184.067871 50732.789062 197.075684 27399.519531 197.093155 2748.169922 199.091415 830824.0625 245.097519 11047.959961 315.944641 1761.589966 380.753204 1844.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016289948 PEPMASS=404.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=flurbiprofen_1,9-nonanediol (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCCCCCO)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H31FO3/c1-19(24(27)28-17-11-6-4-2-3-5-10-16-26)21-14-15-22(23(25)18-21)20-12-8-7-9-13-20/h7-9,12-15,18-19,26H,2-6,10-11,16-17H2,1H3 INCHIAUX=FBNGYBOUTFGQGM-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:2576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289948 SCANS=9418 54.220951 2311.320068 55.055069 22817.570312 57.07074 21935.740234 60.000259 2496.459961 64.978058 3978.719971 67.054863 6030.02002 68.834007 2721.179932 69.066772 5353.620117 69.070602 220422.765625 69.471123 2499.439941 83.086121 123267.859375 90.97699 10607.719727 92.547813 5620.669922 92.553749 7693.779785 97.101517 5254.890137 121.044693 4026.399902 125.1325 67866.117188 130.131454 3367.889893 143.143112 32642.259766 158.964142 18277.630859 177.069489 9146.860352 178.077301 48640.570312 179.085281 173100.3125 183.060074 21968.140625 184.067947 57085.339844 197.076111 36991.808594 197.09433 7843.379883 199.052872 10518.290039 199.091507 1700104.0 245.09668 91055.101562 315.057373 3380.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016289950 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=7-hydroxycoumarine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1ccc2C=CC(=O)Oc2c1 INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289950 SCANS=9419 50.118408 1869.300049 51.023861 1923.170044 55.018749 2860.179932 65.039337 9847.30957 68.997871 9028.629883 77.039467 5044.25 79.054787 14215.990234 79.584793 2338.449951 85.907501 2327.47998 86.097099 2997.310059 89.039398 4275.25 91.054718 313964.59375 92.551842 8213.879883 95.049461 25799.160156 105.044899 5481.72998 106.672684 2666.679932 107.034019 6417.259766 107.049423 893982.5 107.064262 6148.930176 111.091927 5078.950195 114.11525 7458.060059 116.966454 3595.879883 119.049263 620296.75 135.03363 2801.0 135.043854 83491.273438 135.05249 2297.47998 137.017395 9655.75 139.981659 4534.350098 140.02951 8811.019531 162.985413 7097.129883 163.001862 12745.549805 163.010086 31495.960938 163.016006 22261.169922 163.038742 5422916.5 163.06076 35924.898438 163.067017 33202.570312 163.084213 9456.959961 163.099838 4737.52002 170.165207 3000.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016289952 PEPMASS=222.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=6-bromo-2-naphthol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1ccc2cc(Br)ccc2c1 INCHI=InChI=1S/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H INCHIAUX=YLDFTMJPQJXGSS-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289952 SCANS=9420 53.82291 1194.390015 54.863491 1195.22998 69.109352 1230.780029 69.796432 1369.689941 70.118927 1360.869995 72.93309 1282.589966 86.096832 1717.51001 92.550743 3917.659912 112.966537 3265.620117 115.053833 7460.560059 116.062309 11306.030273 121.336403 1460.660034 130.977066 2485.75 144.033005 6447.970215 144.056808 887713.1875 144.079987 5957.689941 151.05722 1389.339966 158.972061 4840.649902 163.038757 8117.200195 168.877182 1587.880005 222.974991 46799.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016289954 PEPMASS=169.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OCCOCCOCCCl INCHI=InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2 INCHIAUX=KECMLGZOQMJIBM-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289954 SCANS=9421 50.957081 2912.550049 52.924961 3323.959961 55.903858 2774.01001 56.922611 2672.919922 58.581478 2711.73999 63.000389 1674867.875 63.00288 32083.300781 63.005611 7459.580078 63.007252 12504.429688 63.04451 3065.840088 79.336693 3136.129883 89.060204 448396.96875 92.547943 4077.939941 92.552879 6895.910156 100.024597 7869.100098 100.75457 2981.590088 104.026192 9383.0 107.026047 696973.6875 107.070168 15856.660156 113.060226 3783.840088 118.034813 8083.379883 125.036377 40970.671875 128.019043 25403.880859 130.086182 5036.72998 136.045288 6120.100098 141.054031 6791.069824 143.707947 3485.820068 146.029266 23894.130859 148.051895 7157.549805 149.671875 3861.629883 151.052078 43464.480469 164.040375 4500.720215 169.048126 8675.950195 169.061829 22595.109375 169.586487 4452.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016289956 PEPMASS=222.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=7-bromo-2-naphthol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1ccc2ccc(Br)cc2c1 INCHI=InChI=1S/C10H7BrO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,12H INCHIAUX=VWSBGGRCEQOTNU-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289956 SCANS=9422 53.82291 1194.390015 54.863491 1195.22998 69.109352 1230.780029 69.796432 1369.689941 70.118927 1360.869995 72.93309 1282.589966 86.096832 1717.51001 92.550743 3917.659912 112.966537 3265.620117 115.053833 7460.560059 116.062309 11306.030273 121.336403 1460.660034 130.977066 2485.75 144.033005 6447.970215 144.056808 887713.1875 144.079987 5957.689941 151.05722 1389.339966 158.972061 4840.649902 163.038757 8117.200195 168.877182 1587.880005 222.974991 46799.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016289958 PEPMASS=152.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-ethyl-2-pyridineethanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(CCO)nc1 INCHI=InChI=1S/C9H13NO/c1-2-8-3-4-9(5-6-11)10-7-8/h3-4,7,11H,2,5-6H2,1H3 INCHIAUX=OUJMXIPHUCDRAS-UHFFFAOYSA-N PUBMED=AP_1199.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289958 SCANS=9423 53.25782 1127.079956 62.963848 1217.969971 67.081093 1191.040039 74.060806 3136.959961 77.983047 1519.670044 79.021843 4052.27002 79.054909 4373.970215 91.054901 1701.26001 92.551048 7088.850098 93.057587 1934.0 95.049652 1362.589966 104.049461 2098.27002 106.065407 19966.769531 113.040497 2921.25 118.065407 4588.540039 119.073013 210366.59375 121.088463 11341.280273 121.122864 4806.830078 124.075813 9966.44043 126.650108 1602.650024 129.102005 4129.870117 134.038971 5748.990234 134.069305 4500.850098 134.075195 12493.480469 134.079483 12006.040039 134.096283 1741739.5 134.113098 6728.290039 134.117676 12009.259766 134.136078 1893.579956 134.592209 1608.359985 152.049896 9008.080078 152.081451 14456.740234 152.086456 12211.620117 152.106766 1719661.625 152.127502 5079.890137 152.132751 13924.330078 152.147049 2860.209961 152.155792 1723.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016289960 PEPMASS=320.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-proline (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO4/c1-11(2)16(20)14-8-6-13(7-9-14)12(3)17(21)19-10-4-5-15(19)18(22)23/h6-9,11-12,15-16,20H,4-5,10H2,1-3H3,(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=BCAUFJIKBDBVIQ-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289960 SCANS=9424 51.311852 147656.609375 52.5508 132617.78125 53.03986 181978.75 54.548969 153288.765625 55.055382 196741.6875 61.352291 161241.75 62.5261 162750.734375 63.679401 160396.375 70.065933 28588402.0 71.049927 3493481.25 73.06562 314600.9375 77.466469 159137.984375 79.054962 747438.875 87.179359 196164.953125 91.054741 2147953.0 92.549744 426019.5625 92.555107 402900.71875 92.614441 211810.921875 93.070648 533219.5 95.049782 197388.671875 95.310509 185656.671875 103.055328 224018.4375 105.05999 297510.1875 105.07029 21431738.0 107.049561 1712012.625 107.085823 718542.4375 108.399818 193392.390625 114.055344 2110381.0 115.054092 208058.671875 116.039436 311148.84375 116.053703 751333.875 116.057777 527032.5 116.070923 114077432.0 116.087738 741308.3125 117.070213 4133716.5 119.085564 1072588.25 121.064919 757349.0 124.60675 180939.46875 131.085709 721826.1875 133.064774 331006.59375 133.101135 715503.0 134.072678 15958392.0 134.337845 192068.0 135.080399 2997309.25 145.064926 309612.15625 155.012054 183103.125 159.116837 40863476.0 161.132385 295388.4375 177.0952 487189.65625 177.127365 75972816.0 177.159378 582406.4375 186.985397 205876.125 187.111969 907081.5 202.122986 435619.0 211.51178 199291.171875 220.509949 248954.21875 248.126984 280724.84375 256.144531 321337.125 256.169373 3859734.0 274.178925 604430.9375 284.162842 394606.78125 302.174835 23818344.0 302.202087 435395.65625 320.185577 3758212.25 END IONS BEGIN IONS TITLE=CCMSLIB00016289963 PEPMASS=320.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-proline (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO4/c1-11(2)16(20)14-8-6-13(7-9-14)12(3)17(21)19-10-4-5-15(19)18(22)23/h6-9,11-12,15-16,20H,4-5,10H2,1-3H3,(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=BCAUFJIKBDBVIQ-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289963 SCANS=9425 55.055309 203476.6875 70.065933 10859450.0 71.049942 910461.125 72.432114 53028.800781 73.06572 75150.023438 79.054932 252904.890625 81.070663 70408.539062 86.822037 57861.960938 88.355232 55848.308594 91.054909 981507.0 92.551933 574994.5 93.070557 126937.078125 103.055122 68589.0 105.070312 5577337.0 107.049553 511827.5625 107.086159 230060.34375 114.055206 985239.375 115.054901 116127.132812 116.053864 234139.78125 116.057793 226945.75 116.070908 41524616.0 116.087997 258208.546875 116.092644 98444.570312 117.070084 2656772.0 119.085953 260727.21875 121.065063 218584.921875 129.069824 66581.882812 130.077286 101262.679688 131.085709 618887.4375 133.064926 133605.9375 133.100983 153710.703125 134.072662 4665757.5 135.080551 856253.3125 144.093338 158913.125 145.065231 88552.46875 159.089844 195490.75 159.116821 27201038.0 161.131729 90548.039062 177.12735 20610698.0 187.112045 207046.875 187.49614 59825.0 197.139221 59245.691406 256.16925 1416344.125 284.16571 126569.171875 302.174866 7275531.5 302.211639 106925.09375 320.185669 490392.53125 344.508972 70346.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016289965 PEPMASS=342.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-proline (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO4/c1-11(2)16(20)14-8-6-13(7-9-14)12(3)17(21)19-10-4-5-15(19)18(22)23/h6-9,11-12,15-16,20H,4-5,10H2,1-3H3,(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=BCAUFJIKBDBVIQ-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289965 SCANS=9426 59.085911 4442.379883 64.090157 5342.22998 76.370064 5441.450195 85.541 11878.580078 91.872063 4952.669922 92.04763 7791.649902 92.549057 6594.220215 92.553947 13746.780273 120.065567 8053.299805 123.19117 5491.060059 135.025925 7276.259766 136.029709 6018.140137 138.052765 17752.230469 159.116013 26993.570312 160.11972 9541.419922 176.115677 11759.55957 187.111984 18405.699219 222.70401 6402.740234 244.138702 6145.029785 245.114685 456740.34375 307.117645 11389.230469 314.172455 14684.719727 324.157928 58079.589844 325.130402 11810.269531 342.082001 16951.380859 342.167419 2553150.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289967 PEPMASS=342.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-proline (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO4/c1-11(2)16(20)14-8-6-13(7-9-14)12(3)17(21)19-10-4-5-15(19)18(22)23/h6-9,11-12,15-16,20H,4-5,10H2,1-3H3,(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=BCAUFJIKBDBVIQ-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289967 SCANS=9427 51.379559 22279.060547 55.656151 19057.099609 71.239777 21254.25 73.586418 21009.039062 85.540253 33134.78125 92.047562 61283.078125 92.553268 41390.261719 120.153542 21171.699219 129.312088 22730.880859 138.052673 275062.125 145.064392 41963.949219 145.441162 24180.419922 159.114914 27100.679688 187.111694 289173.46875 227.104111 73623.046875 245.114777 2780319.5 314.173248 117272.351562 324.156891 1353136.375 339.825165 24314.970703 342.08139 177630.03125 342.167511 25434660.0 342.234344 118598.09375 342.254242 164193.1875 360.178589 53441.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289969 PEPMASS=337.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO4/c1-11(2)16(20)14-8-6-13(7-9-14)12(3)17(21)19-10-4-5-15(19)18(22)23/h6-9,11-12,15-16,20H,4-5,10H2,1-3H3,(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=BCAUFJIKBDBVIQ-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289969 SCANS=9428 55.05526 51516.761719 56.816799 13283.969727 60.0662 13636.150391 67.064018 12594.429688 70.065933 3302212.0 71.049896 331016.8125 73.956177 15669.349609 75.542603 20907.599609 79.055054 53473.171875 81.070679 35190.660156 91.054771 262180.0625 92.553253 122958.960938 93.070152 35759.320312 94.509911 15025.0 105.070297 1564112.75 107.049477 160334.71875 107.086113 58708.101562 114.055321 344670.3125 115.054428 29497.830078 116.053703 116291.796875 116.057709 61308.011719 116.070908 14930448.0 116.087669 81023.898438 117.070137 784372.5625 119.085777 99682.8125 121.065262 59149.179688 131.085495 164460.953125 133.06488 28265.710938 133.101395 45291.28125 134.057526 23024.269531 134.072693 1221417.375 135.080536 295582.34375 144.093567 35880.171875 145.064926 39431.859375 149.132019 23566.380859 159.089874 78671.132812 159.116821 9343282.0 161.132278 23770.050781 177.12735 6456165.0 187.112045 54058.148438 189.312866 15735.610352 225.277527 17397.560547 232.901642 15857.599609 245.237671 14008.240234 245.84079 14620.009766 256.141205 24572.779297 256.169342 1032404.125 256.197052 28482.550781 274.180145 24057.679688 284.165192 173868.0625 302.102386 81465.671875 302.116882 38351.511719 302.174866 11442299.0 302.230316 67172.8125 302.24585 83447.039062 320.185913 168287.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016289971 PEPMASS=324.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO5/c1-9(2)15(20)13-7-5-12(6-8-13)10(3)16(21)18-14(11(4)19)17(22)23/h5-11,14-15,19-20H,1-4H3,(H,18,21)(H,22,23)/t10?,11-,14+,15?/m1/s1 INCHIAUX=BADKXEKFFQIUAO-ZISVTKSWSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289971 SCANS=9429 55.05508 127381.59375 55.05714 10203.410156 56.050388 363372.3125 57.034359 24429.369141 71.049942 228162.015625 73.065826 10539.570312 74.060806 1213266.375 77.039558 20386.220703 79.054993 85027.84375 81.070549 43969.800781 81.592697 10474.679688 84.044792 66289.84375 84.733643 11280.049805 91.05484 426840.96875 92.551514 64546.390625 92.827278 13874.610352 93.070511 44158.828125 102.055443 2917453.0 103.054451 17932.609375 105.060013 17969.300781 105.070297 1315233.875 107.049713 126314.40625 107.085838 59385.410156 115.054131 58552.960938 117.05806 17815.009766 117.070198 1339841.75 119.085831 220647.6875 120.065781 4900172.0 120.083656 28199.189453 121.065208 55965.988281 124.2155 12942.120117 128.062759 17596.830078 129.070068 63128.730469 130.07785 50750.359375 131.085709 338134.1875 133.065079 63324.140625 133.101273 40487.769531 134.072693 1229694.625 135.080612 215931.203125 143.085709 14354.400391 144.093246 70663.90625 145.065048 23676.009766 147.617676 12164.259766 149.132874 14429.80957 157.101364 13655.469727 159.065292 28714.380859 159.082001 35001.789062 159.08963 106089.859375 159.095123 97544.15625 159.116867 14216477.0 159.138733 50369.578125 159.144485 97554.59375 159.159927 23448.439453 160.120102 16779.019531 177.12738 4432832.5 183.099686 24236.779297 187.11142 29831.580078 210.072159 15413.129883 214.159607 37534.898438 218.372879 13751.44043 242.153549 16829.460938 244.331314 14768.980469 244.475571 15181.629883 254.099335 59621.871094 260.164276 323386.1875 260.191528 24349.279297 278.090912 25199.080078 288.159088 454220.3125 288.18399 11967.030273 306.169861 454166.28125 324.141327 38233.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016289973 PEPMASS=324.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO5/c1-9(2)15(20)13-7-5-12(6-8-13)10(3)16(21)18-14(11(4)19)17(22)23/h5-11,14-15,19-20H,1-4H3,(H,18,21)(H,22,23)/t10?,11-,14+,15?/m1/s1 INCHIAUX=BADKXEKFFQIUAO-ZISVTKSWSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289973 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289973 SCANS=9430 55.055069 766771.5 55.057232 77009.429688 56.0504 2218461.75 57.03442 106629.617188 60.597389 65929.601562 71.049957 1363636.25 73.065781 68476.390625 74.060806 7781072.5 77.039459 148446.796875 79.054893 310243.4375 81.070557 373993.5625 84.045052 468741.15625 91.04998 50296.988281 91.054817 2424474.0 92.549431 502847.53125 92.556023 203359.625 92.895233 72405.273438 93.070518 318612.90625 102.055428 18390192.0 103.054749 117682.90625 105.070297 8129751.0 107.0495 634859.1875 107.085777 309958.1875 115.05468 400677.59375 116.061882 79257.273438 116.662407 90699.15625 117.058022 113655.25 117.070168 8485961.0 119.085739 1129716.75 120.065781 31946248.0 120.083443 222336.859375 121.065231 130184.09375 128.061981 95298.84375 129.070023 330473.4375 130.077866 299554.0 131.085602 1964924.125 131.095367 128944.507812 133.06488 320925.3125 133.101303 377594.75 134.072678 7052638.0 135.080505 1031322.3125 141.073441 91481.796875 144.092972 428316.46875 145.065338 115686.203125 153.082687 71453.460938 157.101379 84962.203125 159.073853 133972.953125 159.089432 567499.0 159.094894 432117.375 159.116852 90313096.0 159.137894 555867.625 159.144302 647597.875 159.168045 146628.71875 177.127365 27224590.0 187.111603 211604.578125 197.131454 83691.351562 214.158615 229709.90625 242.154022 176331.078125 260.16452 2197988.75 270.147095 141116.25 271.076447 85624.882812 288.15918 2891150.75 305.54953 79142.179688 306.169739 3296670.5 306.19928 76643.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016289975 PEPMASS=346.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO5/c1-9(2)15(20)13-7-5-12(6-8-13)10(3)16(21)18-14(11(4)19)17(22)23/h5-11,14-15,19-20H,1-4H3,(H,18,21)(H,22,23)/t10?,11-,14+,15?/m1/s1 INCHIAUX=BADKXEKFFQIUAO-ZISVTKSWSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289975 SCANS=9431 54.99913 5210.290039 58.180309 4715.089844 68.674843 4126.669922 73.660187 4746.279785 75.405579 4413.22998 79.922493 4674.399902 83.898102 4306.930176 88.611679 4367.689941 89.460228 5578.209961 92.548683 8010.390137 92.554764 10363.089844 124.037689 4936.279785 142.047485 94985.296875 168.026871 9724.94043 178.22023 5183.410156 187.111816 11985.879883 220.295227 5728.529785 245.114975 83415.90625 266.1492 5704.189941 273.954071 5053.02002 284.161896 282389.0625 302.136017 29759.050781 305.154541 5682.5 310.142242 13436.070312 328.151855 258639.359375 328.183014 3602.889893 346.162262 1081835.75 END IONS BEGIN IONS TITLE=CCMSLIB00016289977 PEPMASS=341.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO5/c1-9(2)15(20)13-7-5-12(6-8-13)10(3)16(21)18-14(11(4)19)17(22)23/h5-11,14-15,19-20H,1-4H3,(H,18,21)(H,22,23)/t10?,11-,14+,15?/m1/s1 INCHIAUX=BADKXEKFFQIUAO-ZISVTKSWSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289977 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289977 SCANS=9432 51.80938 3372.310059 55.055012 41391.171875 56.04771 5353.160156 56.0504 125410.21875 56.237141 3826.5 57.03437 6944.27002 70.925941 3853.219971 71.049973 85334.960938 74.060822 419889.46875 74.064392 4441.580078 74.066887 7383.220215 74.543007 4940.259766 74.847832 4477.540039 78.047234 4189.0 79.054749 19578.830078 81.070511 16286.360352 84.044968 31452.509766 91.054832 130970.546875 92.062492 5268.620117 92.552467 22325.890625 93.070442 13053.790039 102.055443 1275095.375 105.059921 6628.990234 105.070297 479532.5 106.049942 10350.509766 107.049469 46481.210938 107.085854 19827.050781 115.05455 13011.070312 117.07019 388077.5625 119.085831 52645.519531 120.065781 2233830.0 120.083366 15839.799805 121.065079 10553.120117 123.132118 4463.160156 127.880234 4123.319824 129.069992 17357.289062 130.07785 12955.679688 131.085632 100793.09375 133.065292 7413.930176 133.101456 13857.759766 134.072693 383120.625 134.968765 4268.790039 135.080429 85233.28125 138.030212 4114.490234 144.093781 24736.080078 145.064941 5586.689941 157.101654 6667.0 159.081985 11752.450195 159.089355 33468.839844 159.095001 27114.509766 159.116852 5060466.0 159.138168 26928.140625 159.144135 34684.320312 160.119919 6989.490234 160.845856 4581.5 161.132965 8338.620117 177.095154 12630.879883 177.12738 1813396.25 177.159485 14465.269531 180.643005 4535.77002 187.111465 5932.899902 214.158997 10013.740234 236.879105 5940.410156 242.154327 7027.560059 260.16449 237258.53125 260.186707 3400.340088 270.148102 12948.950195 273.863464 4571.470215 288.159332 314838.21875 288.185089 4778.029785 292.155334 5854.790039 306.097321 7527.830078 306.169769 1451870.625 341.183624 9863.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016289979 PEPMASS=341.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H25NO5/c1-9(2)15(20)13-7-5-12(6-8-13)10(3)16(21)18-14(11(4)19)17(22)23/h5-11,14-15,19-20H,1-4H3,(H,18,21)(H,22,23)/t10?,11-,14+,15?/m1/s1 INCHIAUX=BADKXEKFFQIUAO-ZISVTKSWSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289979 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289979 SCANS=9433 52.318531 7583.22998 53.951038 7710.779785 54.46912 8519.230469 54.849419 7367.589844 55.055099 105301.210938 55.057541 9434.269531 56.047642 23128.189453 56.050381 414213.34375 56.291939 7776.600098 57.034382 15913.610352 65.039917 12237.05957 71.046227 18606.990234 71.049927 284842.75 73.065651 10943.839844 74.060806 1482681.0 74.064209 20415.230469 75.044701 11080.959961 77.039391 13921.589844 77.226593 8759.179688 79.054962 72850.53125 80.834038 9151.929688 81.070633 71600.320312 84.045174 85754.382812 91.050072 6388.200195 91.054779 461291.71875 92.062523 9251.959961 92.548401 17706.390625 92.553802 25636.140625 93.070503 58605.269531 102.041443 24734.310547 102.05542 4446217.0 102.066254 18570.189453 102.069481 36994.070312 103.054878 23824.619141 105.07029 1611190.125 107.049591 153075.703125 107.085968 65148.308594 115.05426 52052.058594 117.070168 1417774.5 119.085793 230254.1875 120.032578 14991.599609 120.065773 8066831.0 120.083679 63979.390625 121.065109 56290.988281 121.101761 10952.519531 124.557701 9147.280273 125.892799 10164.0 127.053749 9629.089844 128.062286 30356.570312 129.069962 40406.371094 130.077682 37904.160156 131.085556 354491.53125 133.065216 48947.171875 133.101028 63840.738281 134.072693 1260919.5 135.080521 268800.875 144.093628 93319.976562 145.065552 23150.380859 149.132675 10630.160156 157.101379 30339.359375 157.672501 10641.389648 159.066177 19032.619141 159.081329 48922.339844 159.089539 112070.671875 159.095032 113685.90625 159.116837 17866154.0 159.138336 66320.023438 159.144348 136062.890625 159.151993 41025.128906 159.159943 27127.630859 159.175629 15117.490234 160.120392 33160.910156 177.08606 19605.089844 177.12735 6247625.0 177.153152 33155.960938 177.159286 46717.648438 187.11174 38461.160156 197.383698 10464.549805 214.159424 46565.609375 218.928696 8936.830078 230.498856 10960.959961 242.153336 27642.230469 260.164337 759165.875 260.185913 12030.030273 270.147919 60408.589844 288.159241 1132222.25 289.140717 11630.280273 306.096344 25605.429688 306.169769 4598303.5 306.242065 38673.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016289981 PEPMASS=294.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4/c1-9(2)14(18)13-7-5-12(6-8-13)10(3)15(19)17-11(4)16(20)21/h5-11,14,18H,1-4H3,(H,17,19)(H,20,21)/t10?,11-,14?/m0/s1 INCHIAUX=DCEJCKOHWJGUBN-CVZZAPKMSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289981 SCANS=9434 55.055111 1134633.5 59.161518 85533.703125 65.040047 72495.59375 71.049927 3124086.75 71.054008 125871.203125 73.065811 104534.320312 77.039619 136968.4375 79.054916 944251.8125 80.170883 82333.398438 81.070572 438687.46875 88.039963 732244.0 90.055557 21343646.0 91.054787 3707917.0 92.550613 680819.8125 93.070374 538539.1875 94.18235 87093.429688 103.054626 157063.21875 105.070297 16146429.0 107.049408 1635822.75 107.085693 776346.0 115.054237 543223.125 117.070168 10431556.0 119.076881 133611.046875 119.08577 5143035.5 119.094627 123623.203125 121.06485 443470.375 128.062042 173980.65625 129.07019 358102.84375 130.07785 262202.625 131.076187 165641.984375 131.085602 2426643.0 133.064682 504316.9375 133.101151 793330.6875 134.072662 13574948.0 135.080383 2824408.25 144.093369 553471.4375 145.026337 99895.726562 145.064819 660988.625 157.101349 206014.9375 159.081863 306937.625 159.089508 939109.5 159.094925 744320.3125 159.116821 136448992.0 159.138077 718791.0625 159.144363 970336.3125 160.12001 126748.023438 161.132248 489761.5625 177.095261 490845.8125 177.101639 333024.78125 177.127335 63340676.0 177.159302 433456.375 187.111664 1513852.875 230.153412 1221344.625 258.148376 517676.78125 276.159271 4827672.5 276.189545 226329.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016289983 PEPMASS=316.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4/c1-9(2)14(18)13-7-5-12(6-8-13)10(3)15(19)17-11(4)16(20)21/h5-11,14,18H,1-4H3,(H,17,19)(H,20,21)/t10?,11-,14?/m0/s1 INCHIAUX=DCEJCKOHWJGUBN-CVZZAPKMSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289983 SCANS=9435 54.305721 2565.590088 56.430389 2697.209961 60.855862 2760.23999 79.037399 8565.459961 92.551529 26383.009766 104.679169 3453.050049 112.037117 14950.349609 123.080933 3674.649902 134.05188 3190.659912 138.017059 4309.299805 159.116882 14798.620117 160.120422 3174.810059 180.092514 3089.909912 186.09935 4768.740234 187.111511 18916.810547 226.120316 7031.160156 241.77536 3372.98999 244.130447 5511.970215 245.114685 213458.421875 270.147064 4691.740234 271.152069 6043.700195 298.141205 86884.671875 316.075836 14872.339844 316.151794 2118525.0 316.210449 10051.230469 316.228699 15059.070312 328.231567 3636.370117 334.162292 5598.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016289985 PEPMASS=311.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4/c1-9(2)14(18)13-7-5-12(6-8-13)10(3)15(19)17-11(4)16(20)21/h5-11,14,18H,1-4H3,(H,17,19)(H,20,21)/t10?,11-,14?/m0/s1 INCHIAUX=DCEJCKOHWJGUBN-CVZZAPKMSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289985 SCANS=9436 50.09552 10906.919922 50.235531 7575.930176 51.024139 10354.830078 54.650539 9969.679688 55.052639 26467.800781 55.05497 132751.25 58.246639 9353.580078 60.045341 10661.570312 69.038773 15517.25 69.858963 8458.200195 70.54007 8653.19043 71.049927 555743.25 71.053947 19322.580078 71.086304 12651.980469 71.199707 7756.529785 73.065468 21823.400391 77.039467 28886.769531 79.054916 143622.359375 81.07058 63120.359375 88.039886 113609.148438 90.040642 16158.019531 90.043983 35986.75 90.055557 6280185.0 90.06443 40181.269531 90.067253 47774.609375 91.05014 7796.22998 91.054749 641497.25 92.549843 31213.810547 93.07045 85533.898438 103.054703 36916.800781 105.070282 3063578.5 106.05014 37820.261719 107.049454 331706.25 107.085716 105854.71875 115.054192 71980.132812 117.070137 1871873.25 119.076874 25786.960938 119.085762 898490.125 119.09462 23010.839844 121.065033 109530.953125 128.062698 31568.929688 129.069229 58685.871094 130.077667 33840.339844 131.085571 411187.9375 133.065109 66722.6875 133.101028 158953.578125 134.072647 2337081.0 135.08046 471968.03125 144.093124 82474.21875 145.065216 102398.828125 149.132782 24376.890625 157.101547 30368.300781 159.074127 29217.269531 159.081146 65592.9375 159.089523 187373.453125 159.09491 158712.734375 159.116821 28097996.0 159.138031 147625.203125 159.144409 214608.09375 159.151932 70431.078125 159.159866 33947.648438 159.16748 24218.070312 160.119934 189076.578125 160.31076 13232.269531 161.132187 108210.226562 177.077332 22163.449219 177.0858 27059.230469 177.095215 100374.40625 177.101562 69312.40625 177.127319 13829513.0 177.152939 83536.046875 177.15947 103534.953125 177.168274 35711.261719 178.130768 50577.480469 185.261063 12207.139648 187.111557 318173.8125 230.153854 694694.6875 234.112106 29469.019531 248.164474 32455.570312 258.148621 452620.625 262.143158 20215.439453 276.077332 18580.839844 276.159241 8452070.0 276.22168 62783.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016289987 PEPMASS=354.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289987 SCANS=9437 55.05513 751046.8125 55.057598 69830.6875 56.05043 2293170.75 61.01152 1132897.0 71.049957 703475.875 74.024689 68323.59375 74.060966 100694.039062 79.055183 254042.1875 81.070557 399161.21875 85.028572 52256.640625 87.027046 267005.40625 91.054863 2429900.75 92.062851 83845.65625 92.552673 270472.03125 93.070473 181673.84375 102.055519 785471.875 103.054573 93180.273438 104.053352 15442464.0 105.037811 63119.988281 105.059982 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103370.507812 306.169647 132845.203125 318.152252 174520.203125 336.162781 958782.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016289989 PEPMASS=354.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289989 SCANS=9438 52.18232 5781.52002 53.039619 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142.077805 10273.780273 143.085541 10706.589844 144.09314 71376.546875 150.033478 16336.410156 150.058456 3177114.25 150.077682 14786.139648 150.083618 22430.529297 150.210617 8125.279785 157.101456 15401.570312 159.081268 28525.75 159.089554 63498.109375 159.095047 55571.199219 159.116913 10010793.0 159.138199 53067.789062 159.144302 71362.382812 160.119659 12416.160156 177.127457 1829505.75 197.132263 22254.269531 198.128448 9538.110352 211.209122 7033.569824 212.143951 17348.369141 214.12178 8795.089844 222.008255 7455.589844 225.126846 21175.119141 242.153931 221677.65625 288.159424 950425.6875 288.184021 15105.280273 290.157166 292053.625 290.190247 9138.049805 306.168671 11372.919922 318.153168 21809.910156 336.162079 118516.25 END IONS BEGIN IONS TITLE=CCMSLIB00016289991 PEPMASS=376.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289991 SCANS=9439 50.801788 3679.77002 63.954281 3958.389893 65.935493 4427.680176 75.79158 4017.25 76.682053 3758.179932 92.548378 15696.570312 92.554993 22823.330078 94.037659 9060.660156 104.067711 4166.75 126.03479 22190.240234 144.101517 3907.790039 155.013046 8503.120117 159.117188 6000.100098 160.12088 4559.640137 172.040375 57533.078125 187.111313 21276.080078 198.020218 4873.47998 227.104797 6592.0 245.114883 334105.03125 276.25705 4546.060059 328.151031 25467.960938 330.149902 4751.5 358.144775 123192.726562 376.055695 14324.530273 376.078644 9037.049805 376.155212 2139377.75 376.253876 14711.679688 394.160614 5018.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016289993 PEPMASS=376.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289993 SCANS=9440 59.84304 2564.159912 71.969482 2727.540039 92.547813 5724.509766 92.554092 22522.679688 94.037659 9060.709961 94.268707 3353.320068 95.263763 3130.52002 121.802917 2849.810059 126.034988 16155.480469 146.222717 3111.169922 155.01387 3282.320068 159.116806 9387.849609 160.119995 8621.910156 165.536377 3193.330078 172.040329 37744.699219 187.111221 16548.119141 198.019821 3862.199951 227.104568 9710.839844 231.115692 3282.080078 244.131042 5731.22998 245.114868 236841.96875 328.150024 17672.929688 330.151306 5707.129883 358.144714 105574.867188 376.155212 1508585.75 376.253967 11231.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016289996 PEPMASS=371.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289996 SCANS=9441 51.940571 1975.810059 53.348831 2056.02002 53.673859 2263.560059 55.05513 41058.058594 55.057621 3815.919922 56.050419 134050.921875 61.00845 2963.01001 61.011532 65656.609375 62.151131 2174.120117 70.066002 3009.330078 71.046249 4811.009766 71.04995 61323.511719 72.5383 2557.810059 74.024261 5778.660156 74.060722 7021.160156 74.097076 2668.120117 77.039703 2494.919922 79.054909 18529.279297 81.07061 16341.980469 82.66552 2303.98999 84.039574 2753.959961 86.060692 5286.839844 87.026909 13417.480469 91.054832 149774.59375 91.05938 2189.5 92.553253 4366.810059 93.07058 9805.69043 102.055496 46747.320312 103.054466 2929.439941 104.053329 1115161.875 104.064407 8034.740234 104.067413 5758.830078 105.001106 2844.699951 105.038063 3347.23999 105.07032 338175.9375 107.049591 34659.179688 107.085587 13057.660156 113.062637 2588.689941 115.054558 16310.769531 117.070229 550309.0 119.085983 16813.439453 121.065147 8739.509766 128.06279 5720.240234 129.069885 19432.730469 129.10321 6611.5 130.07785 17134.429688 131.085632 120766.296875 133.031906 466029.4375 133.042511 6901.379883 133.065079 11139.530273 133.101273 9823.94043 134.072739 271314.40625 134.083496 4267.02002 135.08049 49321.070312 137.079865 2901.120117 138.083832 3424.300049 142.077652 3398.090088 144.093323 33086.769531 145.065445 3512.399902 150.033401 14525.919922 150.058426 2181560.5 150.077789 12929.570312 150.083649 15397.169922 155.117889 10759.450195 157.101532 7831.259766 159.059326 5438.830078 159.06601 2683.389893 159.08136 15890.5 159.089645 36842.101562 159.094986 29998.919922 159.116898 5207406.5 159.138321 24882.089844 159.14447 37054.261719 159.152145 11298.200195 159.167709 5478.200195 159.176712 2787.26001 159.18132 2468.719971 160.119507 13429.910156 177.127396 1121061.5 180.257874 3814.48999 197.131775 12639.349609 198.127579 6860.560059 200.176498 8080.080078 201.128265 3389.399902 212.143936 7229.990234 219.122345 3079.139893 225.127533 8503.900391 232.207184 2770.360107 242.128922 5259.359863 242.153946 117334.84375 244.165756 7314.200195 288.159332 605088.875 289.161957 8209.419922 290.157196 381697.375 300.229767 2890.219971 306.16922 12216.519531 318.152191 83321.5625 336.162628 631693.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016289998 PEPMASS=371.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-methionine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO4S/c1-11(2)16(20)14-7-5-13(6-8-14)12(3)17(21)19-15(18(22)23)9-10-24-4/h5-8,11-12,15-16,20H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UADGYDZKMOEXTB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016289998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016289998 SCANS=9442 50.73175 5119.100098 55.055111 33721.539062 56.047729 7510.839844 56.050449 129933.359375 57.83007 3553.620117 61.011532 64462.019531 63.384689 4743.22998 69.18351 3936.530029 71.049988 57261.621094 74.06086 5730.919922 79.054916 14299.349609 79.640533 4020.300049 81.070442 14294.269531 87.026917 12785.519531 91.054893 127668.976562 92.548897 21114.939453 92.555382 15324.110352 93.070572 6517.5 102.055618 43591.859375 104.05336 1032141.1875 105.070358 299651.125 107.049538 30832.810547 107.086166 11201.25 115.054558 14364.19043 117.070236 409402.1875 119.086021 19902.289062 121.064667 6466.930176 129.070404 11406.169922 129.102844 7860.339844 130.078018 12700.650391 131.085785 100245.40625 133.031937 456045.71875 133.064819 9690.44043 133.101471 8538.019531 134.062424 9814.080078 134.072754 247781.703125 135.080597 34498.878906 144.093353 26378.480469 150.033691 15536.230469 150.058472 2220179.5 150.077744 9957.830078 150.08374 15619.0 155.118378 9301.620117 159.082062 11334.769531 159.089584 34627.519531 159.095123 29728.439453 159.116928 4684527.0 159.138519 17651.050781 159.144501 33228.480469 159.152328 11706.349609 159.175339 6369.009766 177.127457 1101696.875 197.133224 13664.959961 200.176178 7697.709961 212.144608 5954.459961 225.127182 7941.220215 242.153915 143999.640625 242.177521 10024.889648 244.166382 12986.679688 288.159485 680696.5625 288.193573 6229.069824 290.122589 6227.319824 290.157288 454078.40625 306.170349 12930.080078 318.152252 78962.460938 336.162689 702651.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290000 PEPMASS=310.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-serine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO5/c1-9(2)14(19)12-6-4-11(5-7-12)10(3)15(20)17-13(8-18)16(21)22/h4-7,9-10,13-14,18-19H,8H2,1-3H3,(H,17,20)(H,21,22)/t10?,13-,14?/m0/s1 INCHIAUX=ZVSPRFVYIVUOAQ-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290000 SCANS=9443 53.039421 76380.296875 55.055099 1198340.25 57.444481 63710.210938 60.042141 112478.882812 60.04528 4862168.5 60.047588 101959.359375 60.04837 134461.046875 69.191597 67927.507812 70.029503 146843.71875 71.046204 139243.515625 71.049927 1624398.625 77.039337 153644.5625 79.054932 458267.40625 81.070587 453726.75 88.039932 5711256.0 90.490356 68205.59375 91.054771 3720851.75 92.551712 298658.71875 93.070442 404153.875 96.396927 61967.828125 103.054573 158145.203125 105.070297 9980419.0 106.05027 26915250.0 106.06498 179676.828125 106.07827 83724.523438 107.049538 971382.375 107.085823 384532.90625 115.054207 388440.65625 116.062851 112929.773438 117.070137 12531412.0 119.085777 2146703.0 121.06517 297675.78125 128.062347 111746.03125 129.069946 474636.09375 130.077469 457607.15625 131.085587 2916325.5 131.09549 139109.953125 133.06488 277433.375 133.101028 369576.53125 134.072693 8531579.0 135.08046 1476043.75 144.093216 734000.5 145.065018 181204.515625 149.132385 84381.546875 157.101425 174746.21875 159.066483 127053.820312 159.08136 333600.71875 159.089615 908544.6875 159.095123 840969.8125 159.116837 124079704.0 159.138596 415373.84375 159.144394 831039.0625 159.152206 283245.15625 159.159897 152945.296875 160.119858 205260.46875 161.132629 169350.046875 173.132278 134740.34375 177.127335 31692196.0 187.112076 229601.078125 200.143982 142046.90625 211.256653 81121.617188 246.148941 1081329.375 274.143616 2054553.0 274.172363 132849.984375 275.127563 180204.046875 292.154053 3263918.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290002 PEPMASS=332.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-serine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO5/c1-9(2)14(19)12-6-4-11(5-7-12)10(3)15(20)17-13(8-18)16(21)22/h4-7,9-10,13-14,18-19H,8H2,1-3H3,(H,17,20)(H,21,22)/t10?,13-,14?/m0/s1 INCHIAUX=ZVSPRFVYIVUOAQ-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290002 SCANS=9444 56.733238 2558.27002 57.307701 2314.050049 70.107338 3050.620117 70.607063 2516.050049 92.549408 9811.339844 92.555679 5491.02002 110.021446 12350.94043 113.513802 3186.830078 115.462921 2946.080078 117.070137 7299.669922 128.031952 74998.382812 129.067368 4110.589844 130.049622 7565.089844 147.076462 3533.120117 154.011215 11323.519531 159.116882 38093.5 187.111481 10045.870117 212.296021 3295.820068 213.557449 3401.48999 227.102234 5480.620117 245.114914 33500.089844 270.14563 17294.589844 280.435211 3925.419922 296.126251 18024.599609 302.134949 4264.100098 314.136078 308732.40625 314.174011 7486.620117 332.146667 851928.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016290004 PEPMASS=327.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-serine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO5/c1-9(2)14(19)12-6-4-11(5-7-12)10(3)15(20)17-13(8-18)16(21)22/h4-7,9-10,13-14,18-19H,8H2,1-3H3,(H,17,20)(H,21,22)/t10?,13-,14?/m0/s1 INCHIAUX=ZVSPRFVYIVUOAQ-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290004 SCANS=9445 51.78632 37573.070312 52.9034 38279.179688 54.190521 36707.390625 54.606441 32677.570312 55.055069 303809.59375 56.962372 36783.441406 60.04528 2069335.5 60.047901 26804.150391 60.04845 49481.738281 61.113178 37990.019531 70.029343 67562.890625 71.04995 670149.625 74.319283 43775.199219 77.039436 82202.1875 79.05484 131557.1875 81.070297 137134.90625 87.544617 41093.5 87.897583 38978.898438 88.03994 3121862.75 91.054764 1213323.625 92.549088 203083.921875 92.555397 117935.632812 93.070503 117288.523438 105.059914 59478.628906 105.070297 3882024.25 106.050278 17067978.0 106.064911 133222.015625 107.049622 359044.0 107.08577 139202.96875 115.055077 137755.78125 117.070183 3968963.25 119.085823 767483.5 121.0653 142903.734375 129.069992 136327.890625 130.077759 126411.90625 131.085571 892682.3125 133.064835 105906.601562 133.101349 128828.421875 134.072723 2912210.0 134.080872 56580.980469 135.08046 674846.125 144.09317 236227.71875 159.05925 57395.5 159.089569 344217.84375 159.116837 56491212.0 159.137955 303293.0 159.144302 407174.375 159.152222 131816.59375 159.167755 83432.976562 171.566452 45960.738281 177.12735 16673294.0 187.111832 150216.953125 200.144363 99802.0 215.812668 48394.769531 228.137985 62245.171875 229.123108 44593.03125 246.148743 929827.875 246.172729 83289.5 274.143616 1742931.875 275.128204 146284.34375 292.154114 13852031.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290006 PEPMASS=336.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290006 SCANS=9446 52.254219 69943.953125 55.055149 604009.375 69.070663 186212.90625 71.049919 1075587.375 74.02449 162970.375 79.054878 401552.125 81.070572 239118.265625 86.097107 23339522.0 91.054832 2464888.0 92.553253 720605.6875 93.07048 262035.3125 103.054497 142838.1875 105.070351 6754957.5 107.049637 591725.875 107.085907 275555.0625 115.054611 247256.9375 117.070236 7013824.0 119.085823 1388407.0 121.065361 189241.84375 129.06987 256909.078125 130.078049 168771.96875 130.086243 187115.265625 131.085724 1860330.875 132.102036 21044472.0 132.122696 119633.976562 133.065125 118803.523438 133.101273 299848.6875 134.072754 5853322.5 135.080505 1138201.75 144.093597 416145.53125 145.064972 97969.703125 150.059204 103742.6875 157.100708 107820.953125 159.089462 475972.59375 159.116898 72171088.0 159.138107 365118.09375 159.14447 546944.875 161.132248 140517.203125 177.127426 20644190.0 187.112305 110580.84375 234.53627 95011.71875 272.170624 142312.921875 272.200745 4435465.5 272.222809 67674.796875 290.209869 100545.710938 300.195099 392127.84375 318.206268 1754481.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290008 PEPMASS=336.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290008 SCANS=9447 53.03986 61248.820312 55.055119 591752.0625 56.050442 117435.726562 56.263939 57248.621094 57.058281 57072.769531 63.91663 59273.070312 65.643768 68679.796875 67.055023 80378.820312 69.070709 1389989.375 71.046272 116020.632812 71.049957 1707869.0 74.024384 233793.84375 79.054932 549979.9375 81.07048 241530.328125 86.083214 107181.40625 86.097107 39500716.0 86.101189 532335.0 86.108009 261117.96875 91.054863 2363833.0 91.060493 158634.140625 92.553917 472892.25 93.070633 375955.21875 103.054527 154792.515625 104.053413 386237.6875 105.070351 10791990.0 107.049652 809256.125 107.085999 446261.34375 112.076012 102866.273438 115.054497 399850.96875 116.062248 129184.890625 117.07019 7541929.5 119.085861 2095884.625 121.065147 266671.21875 128.062256 72864.296875 129.070541 239179.890625 130.077988 150792.859375 130.086533 304934.40625 131.076035 150992.96875 131.085632 1808223.25 132.102051 22814272.0 132.122437 187638.09375 133.031616 202529.890625 133.064957 403436.25 133.101044 441654.625 134.072723 10257668.0 135.080627 1579994.0 142.077637 83689.4375 144.093689 377571.21875 145.064774 107768.820312 149.132416 90888.03125 150.058243 677857.9375 159.089493 464346.8125 159.095016 397974.6875 159.116898 73454560.0 159.138123 395013.71875 159.144302 534586.0625 159.152145 226144.78125 161.132355 322984.15625 177.127426 35120448.0 177.159302 261965.625 177.168579 99251.773438 187.111572 295572.03125 190.19046 69508.242188 272.200836 10497620.0 272.222504 197953.203125 288.158905 208375.6875 290.211792 579388.5 295.446472 86052.757812 300.195618 588166.5625 318.206573 2257074.25 323.03714 74253.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016290010 PEPMASS=358.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290010 SCANS=9448 63.05574 1798.109985 69.567436 1724.26001 70.257713 1823.699951 74.059196 1813.459961 89.54866 4300.939941 92.550972 17390.800781 108.078667 4596.089844 114.835472 2072.530029 128.210449 1810.47998 128.642563 1700.430054 139.385376 1982.099976 154.084122 8032.97998 163.457703 1826.939941 187.112427 6746.029785 226.119568 2827.26001 227.104462 4726.899902 244.130966 9619.980469 245.11467 260893.484375 312.193054 2390.97998 340.187897 37590.28125 358.198547 1070552.75 358.290375 8043.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016290012 PEPMASS=358.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290012 SCANS=9449 58.482059 3174.840088 65.124847 3520.350098 74.085823 3320.97998 74.19017 4224.740234 89.548347 9226.730469 91.764427 3440.72998 92.55043 31564.369141 113.355431 3519.76001 120.408546 3679.409912 150.309296 3763.810059 154.083817 11353.509766 180.062531 7329.930176 187.111679 15342.280273 226.120773 6103.370117 227.103622 7004.209961 244.130386 10372.419922 245.1147 445013.78125 312.192963 6381.910156 340.188019 58141.988281 348.84137 4778.600098 358.106232 14311.879883 358.125488 7934.77002 358.198517 1957148.0 358.290222 14945.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016290014 PEPMASS=353.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290014 SCANS=9450 53.039551 31760.630859 55.055099 293297.8125 55.057209 26117.810547 56.05032 39345.539062 56.058521 51965.800781 57.058338 35158.390625 58.653549 28269.740234 65.154022 31227.839844 67.055077 25811.910156 69.070747 415669.53125 71.049927 555083.25 73.065361 41227.351562 74.024513 55162.808594 75.679848 32218.810547 77.039368 39585.351562 79.054893 129426.570312 81.070648 159219.8125 86.086357 77272.742188 86.097107 12767323.0 91.054817 1094038.125 92.058197 140412.09375 92.552673 144542.625 93.070381 106816.03125 103.054733 130648.179688 104.057663 66796.34375 105.070343 3232291.75 106.073318 41988.019531 107.049477 314878.53125 107.086037 92480.179688 115.054764 116005.398438 117.070221 3245175.75 118.073479 733228.6875 119.085777 582548.75 119.093613 49341.371094 120.08107 4106661.25 121.065323 122133.796875 121.08448 2368205.25 128.062469 41993.609375 129.069901 100482.859375 130.078232 65159.871094 130.086685 103935.09375 131.049591 60461.039062 131.085709 825352.9375 132.05304 38560.53125 132.086258 87235.007812 132.091095 181977.875 132.094086 177564.921875 132.10202 10578160.0 133.064835 103733.75 133.101303 123230.382812 134.072708 2360635.0 135.080505 452173.0625 135.090607 40497.109375 144.093307 188212.453125 145.065292 36043.300781 145.096786 80135.4375 147.906097 30603.519531 149.059616 67868.03125 150.063705 37628.25 150.971603 37763.371094 157.101898 55460.210938 159.082138 78109.90625 159.089661 284622.75 159.095123 242065.078125 159.116898 33257052.0 159.138702 139821.015625 159.144485 215294.0 160.120193 7410325.5 161.132309 62215.960938 166.086288 1926069.875 166.100708 54665.390625 167.089752 1368143.25 177.127396 11767860.0 187.112015 44153.289062 258.737183 30612.580078 272.200775 8478360.0 276.159149 59592.238281 290.210205 180915.0 300.195862 982640.25 303.895569 36301.480469 307.189117 108518.4375 318.206238 7246503.0 344.481689 31011.929688 362.212128 34793.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016290016 PEPMASS=353.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-leucine (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-11(2)10-16(19(23)24)20-18(22)13(5)14-6-8-15(9-7-14)17(21)12(3)4/h6-9,11-13,16-17,21H,10H2,1-5H3,(H,20,22)(H,23,24)/t13?,16-,17?/m0/s1 INCHIAUX=AETLOMPBYGRWNP-PWZRNIHTSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290016 SCANS=9451 50.92416 57959.421875 53.96949 40204.660156 55.053169 52361.261719 55.055099 283246.53125 69.070702 263472.15625 71.049957 1230467.0 74.024384 119159.289062 79.055069 263266.375 81.070518 126942.578125 86.086403 79134.617188 86.097122 19842540.0 91.054893 1124422.625 92.553017 636398.125 93.070618 147670.234375 96.352814 60258.621094 105.070381 6249294.5 107.049683 540123.625 107.085999 228770.546875 115.05452 90961.296875 117.070267 3456552.0 119.085861 933834.5625 121.065201 203740.8125 127.19088 50729.859375 130.077576 93249.203125 130.086761 156615.65625 131.085632 749114.4375 132.102081 20493738.0 132.122604 145142.21875 133.064835 110444.6875 133.101669 231816.9375 134.072754 4407575.0 135.080612 1005259.625 144.093567 176727.0625 145.064774 72207.90625 149.132141 91979.1875 159.081894 122221.640625 159.089981 339173.0625 159.116913 47547148.0 159.138062 142451.6875 159.144547 363688.28125 161.132629 158966.875 177.127457 24950108.0 177.15947 190917.28125 187.112061 139527.265625 259.530029 54649.53125 272.200867 9784391.0 290.211914 416958.8125 300.196014 2138005.0 318.206329 13226905.0 336.932465 55376.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290018 PEPMASS=326.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-cysteine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CS)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4S/c1-9(2)14(18)12-6-4-11(5-7-12)10(3)15(19)17-13(8-22)16(20)21/h4-7,9-10,13-14,18,22H,8H2,1-3H3,(H,17,19)(H,20,21)/t10?,13-,14?/m0/s1 INCHIAUX=JPFBWZIEMPJSDK-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290018 SCANS=9452 55.055092 27741.189453 55.057522 2288.98999 58.995831 6824.609863 60.852581 1894.349976 71.046227 3425.600098 71.04998 42146.839844 73.065323 1922.339966 74.006683 4151.950195 74.09729 1852.98999 76.018097 3953.52002 76.022324 64222.148438 76.026627 2930.25 77.039726 3370.629883 79.054863 15912.049805 81.07058 13409.980469 83.951408 1767.060059 86.990578 6994.27002 88.199631 1921.660034 91.054832 92292.546875 92.062683 2026.160034 92.549797 11563.889648 93.070511 11043.400391 103.054482 4731.959961 104.071373 2614.379883 105.0009 24856.839844 105.070297 284808.84375 107.049438 21512.490234 107.078148 2002.5 107.085327 9731.679688 115.054367 14250.05957 116.062241 3893.419922 117.070213 308152.71875 119.085838 70047.03125 119.094482 2047.900024 120.011688 24568.169922 121.065552 7188.52002 122.027283 452574.84375 127.258911 2100.550049 129.069565 12442.650391 130.077682 12142.450195 131.077499 1589.589966 131.085587 74806.617188 131.095474 4040.350098 133.065231 6657.950195 133.101547 11726.049805 134.072708 240003.25 134.455566 2168.189941 135.08049 40253.308594 144.093567 22060.550781 145.064926 6915.109863 157.101227 6856.060059 159.082138 7098.990234 159.089615 26661.390625 159.095123 23394.269531 159.116898 3360710.75 159.138748 13031.450195 159.144409 21479.349609 159.152328 8103.799805 159.167313 3280.790039 160.120026 25976.429688 161.132248 3003.429932 177.077148 2736.75 177.095474 6501.390137 177.127411 874130.9375 178.130051 5164.0 187.111923 12781.240234 192.043076 2307.919922 217.105087 5017.27002 259.917023 2496.840088 262.125854 21458.429688 290.11972 9352.490234 291.179718 5417.580078 294.717255 2245.959961 308.131348 46659.519531 312.334442 2715.570068 321.405884 2342.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016290020 PEPMASS=326.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-cysteine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CS)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4S/c1-9(2)14(18)12-6-4-11(5-7-12)10(3)15(19)17-13(8-22)16(20)21/h4-7,9-10,13-14,18,22H,8H2,1-3H3,(H,17,19)(H,20,21)/t10?,13-,14?/m0/s1 INCHIAUX=JPFBWZIEMPJSDK-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290020 SCANS=9453 55.055092 97656.703125 55.057549 7206.540039 58.995838 16999.830078 61.510799 6763.399902 61.591438 7364.629883 71.049988 184872.6875 73.534752 7267.009766 74.006828 10023.650391 76.022324 217712.171875 77.039017 8544.419922 79.054939 54044.378906 81.070686 42144.21875 84.96431 7822.959961 86.990501 27539.060547 87.762756 8417.110352 91.054832 319786.375 92.552299 30418.560547 93.070213 40091.300781 103.05471 13758.160156 105.000977 79819.90625 105.070343 1065765.5 107.049477 84143.796875 107.085808 48134.871094 115.054352 41211.121094 116.061661 9219.280273 117.070213 930522.875 119.085861 230457.796875 120.011688 79027.453125 121.064919 29782.470703 122.027298 1556565.875 128.062851 15529.620117 129.069839 49863.21875 130.077957 36677.890625 131.085632 224059.421875 133.064941 32399.269531 133.101227 41156.558594 134.072739 964513.5 134.083923 13261.80957 135.080399 148057.625 142.07695 13069.080078 144.093552 58768.191406 145.065079 29829.369141 149.042419 14782.620117 149.132309 13169.879883 157.101715 11603.969727 159.089386 70638.046875 159.095001 56973.859375 159.116898 11316871.0 159.138077 67891.890625 159.144211 79909.390625 159.15213 30238.900391 160.120377 33234.210938 161.044403 9696.719727 177.127411 3571037.5 177.159134 26210.650391 187.111649 60060.0 217.10463 15388.009766 254.0923 8938.120117 262.125427 88258.023438 290.120575 35473.378906 308.097839 15305.030273 308.131165 170875.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016290022 PEPMASS=343.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-cysteine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CS)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C16H23NO4S/c1-9(2)14(18)12-6-4-11(5-7-12)10(3)15(19)17-13(8-22)16(20)21/h4-7,9-10,13-14,18,22H,8H2,1-3H3,(H,17,19)(H,20,21)/t10?,13-,14?/m0/s1 INCHIAUX=JPFBWZIEMPJSDK-AWAWDMARSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290022 SCANS=9454 55.055069 71628.117188 58.995892 28686.310547 68.000229 9088.959961 71.046219 18873.439453 71.049957 212840.109375 76.018204 15663.209961 76.022339 271167.875 77.039513 10668.410156 79.055069 56611.789062 79.058868 10637.379883 81.070633 22146.179688 86.990768 32823.898438 91.05484 256694.65625 92.551308 23836.359375 93.070297 37080.71875 105.000923 82676.460938 105.05999 14228.25 105.07032 1140061.125 107.049583 116775.65625 107.08577 37383.621094 115.054466 20939.099609 117.070183 893587.9375 119.085793 207014.859375 120.011978 74976.046875 121.065277 38539.671875 122.027283 3066635.0 122.04538 14667.509766 129.070526 30427.380859 130.077942 21344.410156 131.085632 174083.21875 133.06485 28787.519531 133.101181 52273.839844 134.072693 850188.5 135.080444 191940.578125 144.09343 48196.320312 145.064987 39938.171875 147.965515 10278.5 157.102005 14195.599609 159.08136 38019.421875 159.089752 101879.867188 159.095123 93333.882812 159.116882 13934015.0 159.138412 53067.539062 159.144455 97381.773438 177.095398 40465.660156 177.127396 5077314.0 177.159454 32842.21875 187.11171 70993.179688 205.133942 11284.230469 217.104599 18155.769531 245.115128 54751.410156 246.118622 105867.773438 262.125519 207580.703125 280.136261 18748.449219 290.121124 122397.351562 308.131287 2551690.75 325.159332 16711.539062 330.435181 11113.070312 343.170715 889227.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016290024 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_glycine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C15H21NO4/c1-9(2)14(19)12-6-4-11(5-7-12)10(3)15(20)16-8-13(17)18/h4-7,9-10,14,19H,8H2,1-3H3,(H,16,20)(H,17,18) INCHIAUX=DRQVLTKMFVCCQA-UHFFFAOYSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290024 SCANS=9455 51.023899 53353.761719 55.055069 729311.0625 63.024029 44906.949219 63.989269 45797.5 71.049942 1963433.375 71.086433 45494.980469 73.065659 145476.046875 74.02446 327261.5625 76.040077 5678056.0 77.039436 101200.523438 79.055031 414701.9375 81.070686 240204.046875 90.306129 47696.789062 91.050217 29181.359375 91.054832 2616697.25 92.06263 100225.0625 92.549782 54851.699219 92.554764 59857.910156 93.07048 364330.6875 103.054817 146981.265625 103.974487 48657.320312 105.070343 10436631.0 107.049629 1027131.75 107.085907 472554.90625 115.054459 353516.4375 116.062263 83442.1875 117.070213 8770049.0 118.077454 48135.519531 119.085808 5760434.0 121.065567 311946.9375 121.858673 51063.890625 128.062698 84718.882812 129.070007 355844.1875 130.077927 277601.4375 131.085587 1985259.125 133.065231 258712.015625 133.101196 836997.3125 134.072708 9223569.0 135.080475 1512677.5 143.085236 72841.921875 144.093231 534450.25 145.064987 647580.5625 145.101913 49126.179688 149.133102 64338.570312 157.101685 132560.953125 159.065338 108784.507812 159.08139 346844.03125 159.089584 688849.875 159.095093 668610.0 159.116898 106256784.0 159.138626 444768.875 159.144348 744310.1875 159.152191 290108.125 159.159958 104550.070312 160.119766 376565.4375 161.132324 144905.28125 162.091217 199687.921875 177.095337 302776.875 177.101898 236004.765625 177.127396 40295668.0 177.153183 222821.609375 177.159348 297494.15625 187.111771 1438431.625 188.143738 391990.90625 216.138519 487690.6875 220.097321 641316.5625 234.111435 106987.898438 244.13266 195665.828125 262.114258 64187.378906 262.143707 3393471.0 262.172791 103944.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016290026 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_glycine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCC(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C15H21NO4/c1-9(2)14(19)12-6-4-11(5-7-12)10(3)15(20)16-8-13(17)18/h4-7,9-10,14,19H,8H2,1-3H3,(H,16,20)(H,17,18) INCHIAUX=DRQVLTKMFVCCQA-UHFFFAOYSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290026 SCANS=9456 55.055031 863071.75 65.534843 127875.882812 71.049919 3770390.5 73.065407 270280.3125 73.891899 98839.421875 74.024544 355542.5 76.040062 15524831.0 78.047287 143609.6875 79.054878 553994.8125 81.070518 473609.53125 82.86068 112686.023438 91.054749 3515324.75 92.063232 131956.1875 92.549797 290383.28125 93.070557 553384.5625 103.054893 148733.359375 105.070312 17247738.0 107.049561 1775879.0 107.085663 594847.25 115.054497 412640.90625 117.07019 11985925.0 119.077148 348719.125 119.085777 9111798.0 121.065033 444282.34375 127.133408 136212.875 128.062454 327691.25 129.06987 281111.125 130.07785 234585.578125 131.085571 3098458.75 133.064743 258591.328125 133.100937 1026497.3125 134.072678 11785730.0 135.080338 2828826.75 143.085464 242014.484375 144.081787 128891.46875 144.092941 616265.8125 145.064957 1033323.1875 149.132904 155680.328125 159.081345 588670.75 159.089554 1645277.5 159.095001 1377074.875 159.116852 227266816.0 159.138306 1054821.75 159.144379 1463809.5 159.152161 662671.25 159.168015 218565.90625 161.131699 290321.90625 162.091187 416198.25 177.095276 726083.125 177.10173 433755.09375 177.127365 86262976.0 177.153076 458025.46875 177.159378 600997.4375 187.111771 2658697.75 188.143829 930077.5 216.138153 1399119.0 220.096878 1169945.5 234.112885 184371.203125 234.148819 183598.859375 244.132446 1332064.125 262.143646 59473508.0 262.217804 156004.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016290028 PEPMASS=351.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CC[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H26N2O5/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)20-15(21)9-8-14(19)18(24)25/h4-7,10-11,14,16,22H,8-9,19H2,1-3H3,(H,24,25)(H,20,21,23)/t11?,14-,16?/m0/s1 INCHIAUX=OLWKLAOEJUJTDD-WMEQCIOUSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290028 SCANS=9457 55.055149 1117836.25 56.050499 198414.78125 71.049911 505058.03125 77.039307 191075.953125 79.055054 191236.4375 81.07058 298890.625 83.061073 6461258.0 83.066116 295960.5 84.045059 11536108.0 84.081512 891925.0 85.028923 103377.117188 87.521133 130257.992188 91.054787 2735634.75 92.550171 501517.71875 101.071388 4321240.5 102.055458 972326.0 103.054672 187001.25 105.070374 3427264.25 107.04908 324217.03125 107.085373 140553.796875 115.054443 623801.8125 117.070213 19705616.0 117.519402 116853.03125 118.184532 122732.0625 119.085793 279142.875 128.062515 298199.03125 129.065964 26888820.0 130.030014 208396.21875 130.050003 39165468.0 130.077255 520292.34375 131.085632 3378138.0 134.072708 2752397.0 134.082382 184509.640625 135.080383 427353.5 144.093414 1014862.125 145.065292 283629.125 147.076431 25702572.0 157.101746 275299.8125 159.066177 224895.625 159.081863 347500.96875 159.089539 1227312.125 159.095093 1088463.625 159.116867 167257952.0 159.138184 663624.0625 159.144455 1188496.125 159.175095 168542.09375 177.111496 212186.0 177.12738 8015113.5 177.143158 266297.90625 187.112717 695587.4375 204.138336 17240144.0 236.728409 114491.296875 270.151947 140047.34375 270.184814 405372.0625 287.176239 240098.21875 288.158356 238458.03125 315.170563 1090663.625 316.15387 314187.0 333.180084 2084515.375 333.217041 578048.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016290031 PEPMASS=368.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CC[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H26N2O5/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)20-15(21)9-8-14(19)18(24)25/h4-7,10-11,14,16,22H,8-9,19H2,1-3H3,(H,24,25)(H,20,21,23)/t11?,14-,16?/m0/s1 INCHIAUX=OLWKLAOEJUJTDD-WMEQCIOUSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290031 SCANS=9458 53.039719 7734.149902 55.055119 88902.578125 55.24028 6890.27002 56.050449 22085.380859 56.739948 7896.569824 58.992241 8283.019531 60.805531 7220.350098 63.24828 7825.259766 63.304581 7784.259766 67.055054 7287.47998 71.050011 49436.410156 71.052933 8826.889648 77.039368 11581.320312 79.054871 14793.110352 81.070442 37847.121094 83.061058 517346.0625 83.066078 22948.460938 84.045067 1015005.625 84.049133 15038.480469 84.050331 14827.30957 85.029099 11255.580078 87.055847 29448.150391 87.162621 8781.530273 88.040047 13532.769531 89.966118 8639.349609 90.642151 9820.55957 91.054741 231910.125 92.553238 14657.870117 99.429237 11560.669922 101.071404 478971.65625 101.078209 18226.400391 102.055481 65816.007812 105.070381 322686.0625 107.049057 21246.859375 107.08577 12350.719727 115.054298 45019.109375 117.070213 1442571.75 119.085808 27984.339844 128.063065 15725.660156 129.06601 3140869.75 129.628967 9057.969727 130.050018 3793575.5 130.077148 34425.171875 131.085602 283395.8125 133.060684 67763.492188 134.062607 11985.55957 134.072769 220800.59375 135.080963 50512.101562 144.093231 72466.546875 145.065414 14141.660156 145.214508 10000.870117 147.076431 2682036.0 147.100632 14043.919922 150.091858 15807.75 157.101379 24447.419922 159.074203 20862.539062 159.089645 108409.84375 159.095108 104630.273438 159.116882 16090953.0 159.13826 59973.148438 159.144424 119719.226562 160.119949 18216.730469 162.090836 19279.789062 177.127441 812710.75 177.143417 20923.650391 187.112381 69227.726562 204.138351 1694321.75 211.024826 11221.660156 270.148651 30194.230469 274.142761 16895.060547 287.175507 81850.007812 288.158875 29878.519531 302.138367 114806.429688 315.170135 373535.25 315.207153 16573.230469 316.154266 170968.40625 319.164368 30159.679688 333.180756 1470732.125 END IONS BEGIN IONS TITLE=CCMSLIB00016290033 PEPMASS=336.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290033 SCANS=9459 52.254219 69943.953125 55.055149 604009.375 69.070663 186212.90625 71.049919 1075587.375 74.02449 162970.375 79.054878 401552.125 81.070572 239118.265625 86.097107 23339522.0 91.054832 2464888.0 92.553253 720605.6875 93.07048 262035.3125 103.054497 142838.1875 105.070351 6754957.5 107.049637 591725.875 107.085907 275555.0625 115.054611 247256.9375 117.070236 7013824.0 119.085823 1388407.0 121.065361 189241.84375 129.06987 256909.078125 130.078049 168771.96875 130.086243 187115.265625 131.085724 1860330.875 132.102036 21044472.0 132.122696 119633.976562 133.065125 118803.523438 133.101273 299848.6875 134.072754 5853322.5 135.080505 1138201.75 144.093597 416145.53125 145.064972 97969.703125 150.059204 103742.6875 157.100708 107820.953125 159.089462 475972.59375 159.116898 72171088.0 159.138107 365118.09375 159.14447 546944.875 161.132248 140517.203125 177.127426 20644190.0 187.112305 110580.84375 234.53627 95011.71875 272.170624 142312.921875 272.200745 4435465.5 272.222809 67674.796875 290.209869 100545.710938 300.195099 392127.84375 318.206268 1754481.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290035 PEPMASS=336.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290035 SCANS=9460 53.03986 61248.820312 55.055119 591752.0625 56.050442 117435.726562 56.263939 57248.621094 57.058281 57072.769531 63.91663 59273.070312 65.643768 68679.796875 67.055023 80378.820312 69.070709 1389989.375 71.046272 116020.632812 71.049957 1707869.0 74.024384 233793.84375 79.054932 549979.9375 81.07048 241530.328125 86.083214 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177.127426 35120448.0 177.159302 261965.625 177.168579 99251.773438 187.111572 295572.03125 190.19046 69508.242188 272.200836 10497620.0 272.222504 197953.203125 288.158905 208375.6875 290.211792 579388.5 295.446472 86052.757812 300.195618 588166.5625 318.206573 2257074.25 323.03714 74253.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016290037 PEPMASS=358.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290037 SCANS=9461 63.05574 1798.109985 69.567436 1724.26001 70.257713 1823.699951 74.059196 1813.459961 89.54866 4300.939941 92.550972 17390.800781 108.078667 4596.089844 114.835472 2072.530029 128.210449 1810.47998 128.642563 1700.430054 139.385376 1982.099976 154.084122 8032.97998 163.457703 1826.939941 187.112427 6746.029785 226.119568 2827.26001 227.104462 4726.899902 244.130966 9619.980469 245.11467 260893.484375 312.193054 2390.97998 340.187897 37590.28125 358.198547 1070552.75 358.290375 8043.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016290039 PEPMASS=358.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290039 SCANS=9462 58.482059 3174.840088 65.124847 3520.350098 74.085823 3320.97998 74.19017 4224.740234 89.548347 9226.730469 91.764427 3440.72998 92.55043 31564.369141 113.355431 3519.76001 120.408546 3679.409912 150.309296 3763.810059 154.083817 11353.509766 180.062531 7329.930176 187.111679 15342.280273 226.120773 6103.370117 227.103622 7004.209961 244.130386 10372.419922 245.1147 445013.78125 312.192963 6381.910156 340.188019 58141.988281 348.84137 4778.600098 358.106232 14311.879883 358.125488 7934.77002 358.198517 1957148.0 358.290222 14945.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016290041 PEPMASS=353.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290041 SCANS=9463 53.039551 31760.630859 55.055099 293297.8125 55.057209 26117.810547 56.05032 39345.539062 56.058521 51965.800781 57.058338 35158.390625 58.653549 28269.740234 65.154022 31227.839844 67.055077 25811.910156 69.070747 415669.53125 71.049927 555083.25 73.065361 41227.351562 74.024513 55162.808594 75.679848 32218.810547 77.039368 39585.351562 79.054893 129426.570312 81.070648 159219.8125 86.086357 77272.742188 86.097107 12767323.0 91.054817 1094038.125 92.058197 140412.09375 92.552673 144542.625 93.070381 106816.03125 103.054733 130648.179688 104.057663 66796.34375 105.070343 3232291.75 106.073318 41988.019531 107.049477 314878.53125 107.086037 92480.179688 115.054764 116005.398438 117.070221 3245175.75 118.073479 733228.6875 119.085777 582548.75 119.093613 49341.371094 120.08107 4106661.25 121.065323 122133.796875 121.08448 2368205.25 128.062469 41993.609375 129.069901 100482.859375 130.078232 65159.871094 130.086685 103935.09375 131.049591 60461.039062 131.085709 825352.9375 132.05304 38560.53125 132.086258 87235.007812 132.091095 181977.875 132.094086 177564.921875 132.10202 10578160.0 133.064835 103733.75 133.101303 123230.382812 134.072708 2360635.0 135.080505 452173.0625 135.090607 40497.109375 144.093307 188212.453125 145.065292 36043.300781 145.096786 80135.4375 147.906097 30603.519531 149.059616 67868.03125 150.063705 37628.25 150.971603 37763.371094 157.101898 55460.210938 159.082138 78109.90625 159.089661 284622.75 159.095123 242065.078125 159.116898 33257052.0 159.138702 139821.015625 159.144485 215294.0 160.120193 7410325.5 161.132309 62215.960938 166.086288 1926069.875 166.100708 54665.390625 167.089752 1368143.25 177.127396 11767860.0 187.112015 44153.289062 258.737183 30612.580078 272.200775 8478360.0 276.159149 59592.238281 290.210205 180915.0 300.195862 982640.25 303.895569 36301.480469 307.189117 108518.4375 318.206238 7246503.0 344.481689 31011.929688 362.212128 34793.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016290043 PEPMASS=353.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(C(O)C(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-6-12(4)16(19(23)24)20-18(22)13(5)14-7-9-15(10-8-14)17(21)11(2)3/h7-13,16-17,21H,6H2,1-5H3,(H,20,22)(H,23,24)/t12-,13?,16-,17?/m0/s1 INCHIAUX=XWPBAFXMBIMGPA-VTPHTMIKSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290043 SCANS=9464 50.92416 57959.421875 53.96949 40204.660156 55.053169 52361.261719 55.055099 283246.53125 69.070702 263472.15625 71.049957 1230467.0 74.024384 119159.289062 79.055069 263266.375 81.070518 126942.578125 86.086403 79134.617188 86.097122 19842540.0 91.054893 1124422.625 92.553017 636398.125 93.070618 147670.234375 96.352814 60258.621094 105.070381 6249294.5 107.049683 540123.625 107.085999 228770.546875 115.05452 90961.296875 117.070267 3456552.0 119.085861 933834.5625 121.065201 203740.8125 127.19088 50729.859375 130.077576 93249.203125 130.086761 156615.65625 131.085632 749114.4375 132.102081 20493738.0 132.122604 145142.21875 133.064835 110444.6875 133.101669 231816.9375 134.072754 4407575.0 135.080612 1005259.625 144.093567 176727.0625 145.064774 72207.90625 149.132141 91979.1875 159.081894 122221.640625 159.089981 339173.0625 159.116913 47547148.0 159.138062 142451.6875 159.144547 363688.28125 161.132629 158966.875 177.127457 24950108.0 177.15947 190917.28125 187.112061 139527.265625 259.530029 54649.53125 272.200867 9784391.0 290.211914 416958.8125 300.196014 2138005.0 318.206329 13226905.0 336.932465 55376.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290045 PEPMASS=337.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-14(20)8-13(18)17(23)24/h4-7,9-10,13,15,21H,8,18H2,1-3H3,(H,23,24)(H,19,20,22)/t10?,13-,15?/m0/s1 INCHIAUX=RHJHVZUDWASUCM-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290045 SCANS=9465 55.055099 1143305.125 55.057621 102286.976562 63.665421 51254.730469 70.029503 595562.875 71.049896 326507.28125 74.020531 78452.296875 74.024399 961638.1875 77.039352 82750.476562 79.054848 199624.171875 81.070602 359639.375 87.055923 6652323.5 87.060341 59607.960938 88.039917 6874603.0 91.054802 2516231.5 92.549858 88205.617188 92.554688 97571.601562 93.070236 91577.820312 93.532791 57375.128906 98.0243 118461.273438 98.306152 59485.261719 99.008186 281226.15625 103.054482 120220.453125 105.070282 2712669.75 107.049461 210888.09375 107.085617 63194.859375 115.054718 398464.3125 116.034637 1153116.125 116.062477 95982.226562 117.070152 10025353.0 118.077782 86010.976562 119.085831 475282.46875 128.062515 84823.546875 129.069901 445157.625 130.077255 281664.90625 131.074951 120997.953125 131.085587 2280069.5 133.060837 16916452.0 134.072723 2001696.125 135.080734 384955.4375 142.086288 227458.859375 144.093246 569957.9375 145.064606 246554.875 150.091553 125519.648438 157.101456 134010.5 159.066345 111789.601562 159.081268 259755.15625 159.089508 679598.75 159.09494 595380.8125 159.116837 110870240.0 159.13797 600260.625 159.144455 840571.0625 159.152039 275229.375 159.175095 131148.796875 160.12056 113387.210938 162.090973 168248.78125 177.127335 6552012.5 186.127472 299221.6875 187.112 222095.671875 204.138275 1703932.0 204.156677 126092.640625 214.122498 2057282.875 214.139664 50420.761719 260.128601 531171.3125 262.875824 62971.230469 273.159943 254559.9375 274.143677 5059400.5 274.167053 80812.539062 295.25589 70199.929688 301.154114 135680.65625 302.138519 12836213.0 302.165436 184126.421875 319.164429 559307.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016290047 PEPMASS=359.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-14(20)8-13(18)17(23)24/h4-7,9-10,13,15,21H,8,18H2,1-3H3,(H,23,24)(H,19,20,22)/t10?,13-,15?/m0/s1 INCHIAUX=RHJHVZUDWASUCM-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290047 SCANS=9466 60.664791 1412.02002 92.551727 13621.570312 109.037598 3416.75 110.071716 3641.699951 117.07 3139.320068 126.330193 1767.400024 137.032501 1681.410034 138.01619 8573.129883 140.113312 1723.719971 145.065277 1733.109985 155.042694 103988.828125 156.076797 3196.590088 159.116989 3902.649902 168.506805 1614.810059 177.126465 1597.680054 181.021835 35364.828125 183.065918 1628.72998 187.111664 8748.919922 215.314331 1662.689941 226.120026 1847.910034 244.131332 9917.209961 245.114624 21136.769531 252.135132 5118.649902 270.146454 134920.796875 305.154724 2482.800049 324.120422 22257.980469 341.114075 1167.660034 341.146942 73325.226562 342.131134 225743.640625 359.157501 348739.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290049 PEPMASS=354.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-14(20)8-13(18)17(23)24/h4-7,9-10,13,15,21H,8,18H2,1-3H3,(H,23,24)(H,19,20,22)/t10?,13-,15?/m0/s1 INCHIAUX=RHJHVZUDWASUCM-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290049 SCANS=9467 51.22274 10155.990234 55.055061 169325.546875 55.057281 17562.539062 55.982632 17680.699219 57.284161 12550.330078 70.029427 94641.953125 71.050041 77939.75 71.654892 13160.370117 74.024353 180948.421875 79.055054 29034.570312 81.07048 65056.339844 84.045174 29102.480469 87.055923 1615752.375 88.039932 1460636.75 91.049133 8538.19043 91.054764 450481.34375 91.703552 14194.860352 92.552551 65257.640625 98.023972 42763.019531 99.008324 44382.390625 105.070312 526214.8125 105.077293 33443.589844 107.04969 38116.648438 115.054802 68270.523438 116.034653 222292.15625 117.070183 1588083.5 118.072777 24603.109375 119.077553 20060.560547 119.085808 76480.117188 128.062973 15509.070312 129.069855 53645.398438 130.05014 35476.75 130.069321 21157.429688 130.078033 56857.308594 131.053391 35632.378906 131.071075 26188.560547 131.085571 426258.4375 132.054367 37219.769531 133.060852 4389456.0 134.072693 356528.125 135.080414 54406.238281 142.086594 54002.550781 143.085648 19112.449219 144.093323 95369.578125 145.065781 34819.328125 147.077438 18206.759766 150.092026 25004.089844 157.101288 24552.589844 159.066299 29544.109375 159.082123 56337.488281 159.089584 193583.15625 159.095139 172792.609375 159.116852 23738132.0 159.138824 88070.65625 159.144455 149736.140625 159.152252 52247.300781 160.120026 305528.46875 161.123169 102290.6875 162.09079 31751.140625 162.127213 41546.140625 177.115997 34461.378906 177.12735 1709637.875 180.505417 17073.839844 186.127563 34936.539062 187.112152 32139.650391 204.138458 413930.03125 214.105896 11200.169922 214.122528 459321.1875 260.127716 97766.648438 273.159393 133318.65625 274.143585 1539401.75 285.957184 14920.490234 291.787201 15732.0 301.154602 189057.703125 302.068298 56205.679688 302.138519 7812291.5 306.709412 17746.769531 319.164948 1763526.75 356.249298 16635.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016290051 PEPMASS=409.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290051 SCANS=9468 55.055069 228049.796875 71.049881 241759.578125 71.232803 36673.039062 79.055283 89884.460938 91.05481 601428.4375 92.549149 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84224.523438 177.127396 4208575.0 180.068954 37776.671875 185.071304 106375.59375 186.127029 45727.039062 187.062759 92683.453125 187.086746 259989.15625 188.035522 115687.898438 188.070587 15485956.0 199.122726 251416.125 204.138748 192574.109375 205.097153 6511497.0 214.122406 336501.96875 215.638443 40850.230469 228.101547 48606.980469 244.132141 88776.96875 245.129303 56923.691406 246.49176 52862.398438 317.199432 109724.65625 327.182098 60852.609375 328.168793 84225.671875 342.052429 39974.5 345.195923 3992453.0 345.232666 63621.300781 346.177979 89038.421875 363.205505 90027.757812 373.190887 334791.875 374.169678 60863.808594 391.20163 594651.375 END IONS BEGIN IONS TITLE=CCMSLIB00016290053 PEPMASS=409.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290053 SCANS=9469 50.369259 132199.015625 50.417461 136575.453125 52.72757 114513.648438 55.055229 812760.4375 71.049957 1506029.75 73.360962 150794.90625 77.039726 193447.625 79.054947 554465.5 81.070641 385292.59375 91.054817 2693541.75 92.554024 648917.375 93.070419 375512.40625 105.070343 9525154.0 106.597656 158895.890625 107.0494 764544.75 107.086273 176387.046875 115.054291 876407.9375 117.070267 12795960.0 118.065407 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330435.5625 245.127869 456721.5625 274.143616 171958.390625 317.198792 877578.8125 327.181885 197517.28125 328.170319 298666.8125 345.196106 18306752.0 345.23233 356293.90625 346.179382 348196.15625 363.204285 883050.125 373.190308 1262698.75 374.173889 279786.0 391.201752 3118980.5 402.89328 180980.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016290055 PEPMASS=431.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290055 SCANS=9470 55.085232 1807.660034 56.964359 2344.899902 63.661671 2050.709961 68.041298 2214.530029 74.074257 1879.969971 81.350723 2259.290039 90.643372 2502.669922 92.551903 13456.459961 96.005829 4661.439941 107.796967 5633.319824 117.069969 2756.790039 120.08091 11751.230469 121.084717 3747.26001 127.054237 2386.199951 141.529678 2262.449951 159.091919 5438.740234 159.117065 15814.480469 160.120132 9652.339844 166.086426 10927.330078 167.089722 5593.25 177.127792 3432.320068 181.057114 4988.350098 181.061127 3205.449951 181.073486 140758.140625 181.089996 5109.759766 182.058334 15109.120117 187.111572 10239.450195 210.052383 24097.960938 227.079254 57143.511719 227.10144 4145.049805 244.131149 9455.660156 245.093781 4820.029785 245.114685 237323.234375 253.057663 20840.339844 261.267029 2653.580078 353.194214 3506.860107 378.878876 2799.76001 385.188416 5879.560059 413.183319 93352.453125 431.193939 1540058.75 431.315796 9875.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290057 PEPMASS=431.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290057 SCANS=9471 58.053761 3253.570068 64.346222 3146.51001 71.994598 4138.109863 92.552963 43166.671875 96.005913 5022.180176 107.797142 8059.819824 117.07045 4056.909912 159.091553 7865.649902 159.11734 9134.790039 178.557129 4075.949951 181.073578 182604.46875 182.057678 17619.589844 187.112076 17370.519531 206.542969 4492.310059 210.052414 29023.359375 227.079224 75819.117188 234.50473 4589.100098 244.131088 9716.009766 245.094223 4491.290039 245.114807 356413.96875 253.058502 21452.369141 294.357361 4527.509766 385.191376 5867.759766 413.183777 95829.703125 431.194305 1983473.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290060 PEPMASS=426.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290060 SCANS=9472 55.055119 38278.0 71.049911 84909.71875 77.039398 12029.980469 79.054916 27772.759766 81.070587 16993.580078 90.303017 10414.259766 91.054802 158645.453125 92.551987 47454.628906 93.070137 13828.160156 103.05442 10044.099609 105.07032 456780.65625 107.04966 49920.300781 107.085716 14230.769531 115.054466 40771.0 117.057747 20514.289062 117.070213 659154.375 117.077316 8195.990234 118.065567 145067.609375 119.085716 24267.130859 121.065086 22036.060547 124.931709 8383.269531 128.555069 8427.450195 129.069977 19064.359375 130.065201 558577.75 131.075928 12822.349609 131.085663 143852.296875 132.080933 367000.28125 133.064758 13747.820312 133.101227 16377.360352 134.062347 15785.990234 134.072708 383304.65625 135.080521 74318.703125 142.065125 67451.640625 143.072998 27300.449219 144.080963 248763.984375 144.09288 32906.949219 145.064728 11434.019531 146.060043 1282164.0 150.36557 9807.049805 157.101593 19407.269531 159.091843 2696609.75 159.116806 5621500.5 159.137726 35648.351562 159.14418 37895.019531 160.07576 81002.476562 169.075867 22202.070312 170.059967 242117.46875 177.127396 1437297.125 185.070877 31597.089844 187.086548 80600.546875 188.025299 13887.610352 188.070587 4572787.0 199.123138 63952.378906 204.138031 60847.730469 205.097168 2812461.75 205.136475 16866.169922 214.12262 146953.15625 244.133759 18620.230469 245.129379 18678.230469 274.142914 21805.339844 276.030304 11219.5 300.175446 9297.230469 317.201508 33908.46875 327.184906 19182.730469 328.169403 15551.919922 345.195984 1722412.5 346.180573 26884.109375 355.178589 23806.929688 363.205383 75291.148438 373.190765 281004.71875 374.17569 25914.560547 391.201477 1378259.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290062 PEPMASS=426.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C24H28N2O4/c1-14(2)22(27)17-10-8-16(9-11-17)15(3)23(28)26-21(24(29)30)12-18-13-25-20-7-5-4-6-19(18)20/h4-11,13-15,21-22,25,27H,12H2,1-3H3,(H,26,28)(H,29,30)/t15?,21-,22?/m0/s1 INCHIAUX=XWZVLDHKKSYGJQ-DKXYKWQCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290062 SCANS=9473 51.273621 26193.550781 55.055111 103880.226562 56.89426 19438.529297 57.381672 15939.089844 65.039627 32331.789062 71.049957 355517.09375 71.086517 18261.109375 71.85656 21576.640625 74.024513 25471.189453 79.054939 88808.65625 81.070374 69599.03125 81.754967 18172.710938 89.039673 19134.849609 91.049294 25196.470703 91.054817 473621.125 92.548767 103051.710938 92.555298 78417.15625 93.070602 48006.539062 103.054733 39796.460938 105.059959 26836.300781 105.070328 1891445.0 105.076103 20057.630859 107.049606 172505.015625 107.085953 72467.132812 115.054459 142403.78125 116.062187 27865.880859 117.057022 63473.238281 117.070213 2390788.5 117.076897 25560.900391 117.344414 20848.449219 118.065483 576480.75 119.085419 79044.507812 121.064781 39074.949219 129.069946 63061.179688 130.065262 1847375.75 130.074951 43317.988281 131.085632 444426.65625 132.080917 1309922.625 133.064896 59770.890625 133.101318 59350.320312 134.072723 1569371.0 134.080475 27102.779297 134.936081 21921.5 135.080551 287747.375 142.065155 267317.0 143.073029 77163.726562 143.085129 23203.529297 144.044342 62162.921875 144.080978 846482.0 144.092804 101080.390625 145.064835 37462.519531 146.060074 4702377.5 149.132919 26173.679688 157.100754 27342.349609 159.064774 59088.269531 159.091904 9964671.0 159.116821 19421528.0 159.138077 110573.507812 159.14386 125520.757812 159.152176 46339.289062 160.075775 250686.6875 169.076187 57918.140625 170.059967 828602.4375 170.074646 21303.570312 171.10376 35595.390625 172.112488 29139.619141 177.127396 6812769.0 184.111786 28268.619141 185.070709 135716.625 186.127563 40882.800781 187.086639 387308.125 187.111557 45734.640625 188.035461 123601.226562 188.042526 88469.382812 188.070602 16822954.0 188.098648 110278.140625 188.105469 116450.789062 188.115723 39557.210938 199.122681 333359.53125 204.138321 241017.25 205.056931 80110.273438 205.066513 41203.398438 205.097168 10819387.0 205.136841 71731.28125 214.12262 519744.0625 231.105347 35886.769531 232.133347 27325.75 244.133469 86379.921875 245.128616 99000.28125 274.143097 83277.671875 300.172974 30406.300781 317.200958 156411.6875 318.18634 39907.460938 327.184662 55033.738281 328.170929 31629.660156 345.196075 6076088.5 346.180176 55090.550781 355.178986 79667.882812 363.206238 314560.71875 373.141479 21969.019531 373.190704 883244.375 374.175995 114425.9375 391.201508 4707295.5 391.240387 78204.273438 454.170197 20691.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016290064 PEPMASS=322.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290064 SCANS=9474 51.181789 129593.578125 53.212681 138363.84375 55.030689 127158.453125 55.05513 2607270.5 55.057621 248691.9375 61.100651 110139.226562 68.602982 125811.742188 69.508186 137797.40625 69.625763 129449.140625 70.964249 159225.15625 71.030807 118288.601562 71.049957 3310833.0 71.08638 136600.515625 72.081581 43658224.0 72.089737 199682.625 76.422707 140705.28125 79.054962 1113627.125 81.070709 272058.28125 91.05481 4675557.0 92.551064 1258298.875 93.070587 821576.8125 98.060303 822356.1875 100.988762 163527.03125 103.054398 247121.453125 105.070343 20158772.0 107.049667 1941994.875 107.085953 1008288.625 115.054863 409668.9375 116.063469 242158.46875 116.071053 1047884.625 117.06356 160457.046875 117.07019 13232201.0 117.082527 223723.734375 118.086563 36962780.0 119.085854 4398492.0 121.065117 580947.375 129.070053 535190.5 130.078049 290668.40625 131.085571 2636678.0 133.065018 677389.0 133.10112 1039816.3125 134.072708 18941242.0 135.080475 2989631.5 144.093414 672857.5625 145.065338 263879.8125 149.132492 313068.03125 159.081955 304378.125 159.089523 931067.8125 159.095062 819406.6875 159.116867 135324672.0 159.138809 588680.125 159.144302 938819.3125 161.132278 566765.0625 177.0952 531857.1875 177.101822 246734.96875 177.127396 70494856.0 187.11116 849937.3125 258.18512 13471723.0 276.195251 634802.0625 286.180084 1556206.75 300.391937 172898.9375 304.155823 336966.71875 304.19046 5155478.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290066 PEPMASS=322.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290066 SCANS=9475 55.053139 24439.439453 55.055161 1236325.25 71.049927 1081186.25 71.053513 91369.117188 72.081589 18840444.0 72.295357 46438.808594 74.198929 46227.96875 75.106552 49594.519531 77.039391 87972.046875 79.055054 379524.5625 81.070602 218830.265625 91.054832 1985779.75 91.060501 114772.65625 92.550926 555582.25 93.070534 218295.75 98.060699 315037.25 103.055069 58866.089844 105.070343 7309751.0 105.237747 57792.441406 107.049583 689258.5625 107.085747 268662.375 108.834671 66923.15625 115.054604 178724.109375 116.070923 463607.875 117.070236 6033805.0 118.086563 16015102.0 118.103973 82962.773438 119.085838 1611577.375 121.065407 143354.984375 121.101608 80684.398438 128.062561 79972.242188 129.061081 46522.578125 129.069458 304699.34375 130.077927 163640.140625 131.085587 1388163.0 133.065308 192537.265625 133.100952 288904.0625 134.072739 6348327.0 134.083435 79360.703125 135.080551 967833.6875 144.093491 299025.46875 145.064926 125311.882812 149.132462 105600.90625 157.101456 89139.421875 159.089539 443688.3125 159.095016 379456.03125 159.116882 65325584.0 159.138458 317947.625 159.144257 430721.09375 159.167755 73181.476562 161.132507 198854.328125 163.279083 56602.339844 177.095245 185223.375 177.127396 23443176.0 177.159302 176437.640625 177.178436 79669.453125 187.112183 149257.40625 214.8181 51216.921875 258.185181 6265380.0 276.195435 153171.390625 286.179932 527761.9375 304.190796 2420191.5 321.416687 60426.25 END IONS BEGIN IONS TITLE=CCMSLIB00016290068 PEPMASS=322.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290068 SCANS=9476 55.055149 32544.560547 56.050442 23207.589844 57.949459 2710.23999 60.110859 2334.340088 61.300758 3149.540039 62.707329 2999.790039 71.049957 27560.599609 73.065514 18635.830078 78.500328 3012.879883 79.055054 5607.910156 81.070747 5345.330078 82.065933 13014.959961 83.049942 5537.160156 90.922478 2866.350098 91.054802 47497.648438 92.549057 7726.810059 93.070549 4724.859863 100.062759 15564.169922 100.076233 2610211.75 100.086723 13876.950195 100.089928 17475.630859 101.05484 1908.670044 101.060204 110099.023438 101.066803 6491.640137 102.05545 4624.129883 105.070328 178169.5625 107.049232 16067.55957 107.085793 5127.200195 115.054688 8743.419922 116.070686 3384.030029 117.070221 309928.6875 117.08226 4609.180176 118.077904 7717.319824 118.086594 273914.1875 119.085938 40619.898438 120.065804 8085.350098 121.017143 5242.899902 121.065247 4364.069824 128.061691 4620.279785 128.978851 3643.350098 129.070221 8041.379883 130.078384 3998.719971 131.085693 62399.320312 133.021759 3481.709961 133.064941 4348.049805 133.101166 5111.240234 134.072769 101628.773438 135.080688 23405.730469 144.093506 17568.810547 145.064728 15150.799805 147.117172 17210.269531 159.081985 6023.97998 159.089798 14552.620117 159.116898 2310654.0 159.137787 12890.990234 159.144409 16147.290039 160.120193 6784.149902 161.132706 6023.290039 164.022232 3642.780029 175.111847 20504.810547 177.127411 420078.78125 187.111755 55758.46875 250.074249 6581.640137 304.190613 220577.546875 304.21991 3046.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016290070 PEPMASS=344.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290070 SCANS=9477 53.690559 2326.719971 55.176121 2181.320068 59.066212 2557.620117 62.937012 2877.669922 64.424629 2343.110107 68.061119 2815.189941 84.764816 2558.300049 86.044701 7658.839844 91.054703 7835.5 91.623901 2860.399902 92.058037 6929.580078 92.551163 26896.179688 125.943024 2769.77002 136.075043 4697.459961 137.079544 3771.469971 140.068054 11189.240234 159.834839 2828.01001 160.120163 6088.569824 162.054962 8361.780273 163.058212 6470.609863 164.106384 4237.939941 165.110046 8097.399902 166.047394 4643.629883 187.112839 5850.379883 208.096466 11518.879883 209.100189 23745.199219 212.881729 2695.360107 227.103882 6974.399902 234.076569 3140.98999 235.080322 3459.929932 237.132614 3995.959961 244.130417 9915.860352 245.114807 304779.96875 253.088913 3448.429932 271.349854 3063.340088 281.122162 20368.490234 298.17868 6523.209961 309.136322 3636.699951 326.172699 68380.726562 344.183105 1357856.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290072 PEPMASS=344.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290072 SCANS=9478 57.886749 6362.290039 86.044708 13197.969727 89.436142 6401.549805 92.5476 16226.969727 92.553879 47933.621094 120.96714 6622.459961 140.068634 19826.619141 160.120895 8411.280273 165.324921 6703.089844 166.046494 11594.669922 178.129837 6578.839844 187.111206 8376.740234 218.60997 7161.97998 226.119064 10628.620117 227.102814 12147.969727 244.130951 12634.259766 245.114822 753814.0625 298.178436 7557.100098 301.422852 6839.75 326.172516 95377.84375 344.071838 10996.179688 344.183105 3158015.0 344.270294 22760.980469 360.873749 8275.110352 362.190857 9432.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016290074 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290074 SCANS=9479 55.0527 56209.421875 55.055149 638470.75 55.057629 54947.789062 57.05827 24575.259766 71.04995 971219.4375 72.070793 42282.929688 72.081573 11274603.0 72.084633 204750.28125 72.087807 63332.160156 72.089897 115906.210938 72.914543 28877.5 73.065903 35825.109375 77.039429 46119.339844 79.054893 222602.25 80.477463 30381.589844 81.070663 93892.59375 91.03566 34325.71875 91.054848 863922.625 92.548607 144422.828125 92.555138 134458.71875 93.070602 152330.875 98.06044 147818.453125 103.054817 40101.378906 105.070312 5148815.0 106.049278 42604.230469 107.049553 426256.96875 107.085564 177976.421875 115.054543 102986.257812 116.070831 251590.703125 117.070213 2550511.75 118.086548 13656990.0 118.103882 101917.65625 119.077057 42887.019531 119.085808 926295.75 121.065063 158448.40625 128.062729 52147.421875 129.069839 76006.296875 130.077621 72857.109375 131.085602 596372.3125 133.065109 94787.929688 133.101242 249123.84375 134.072708 3806390.25 134.461533 32304.679688 135.08049 827100.5 143.085709 39308.230469 144.09346 118442.296875 145.064789 68782.953125 152.053574 82771.273438 159.08194 87662.15625 159.089478 215295.03125 159.116852 34976332.0 159.138046 169696.921875 159.144394 271947.53125 159.159744 67623.78125 160.119949 441493.90625 161.132706 133470.125 162.127487 40292.289062 177.086304 66861.773438 177.09523 138706.28125 177.101776 107527.53125 177.12738 21260000.0 177.159256 155148.171875 187.111786 156991.28125 258.18512 9501114.0 276.196014 414309.75 286.179932 1940696.25 286.203796 36049.648438 304.190582 12306965.0 304.218506 133652.859375 304.261139 87716.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016290076 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-valine (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO4/c1-10(2)15(18(22)23)19-17(21)12(5)13-6-8-14(9-7-13)16(20)11(3)4/h6-12,15-16,20H,1-5H3,(H,19,21)(H,22,23)/t12?,15-,16?/m0/s1 INCHIAUX=UZSIOUQVYWTVGW-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290076 SCANS=9480 55.052681 7723.089844 55.05513 274092.8125 55.05759 23371.970703 56.050301 30986.419922 57.058189 19738.259766 65.039772 13476.910156 67.007843 11727.459961 70.909042 11052.55957 71.049973 358166.15625 72.081596 5497408.5 72.089943 44341.289062 73.065842 15724.160156 73.472633 11048.480469 76.459282 12002.950195 77.039597 22788.470703 79.054939 72992.117188 80.666054 10844.040039 81.070442 64991.371094 85.562401 12367.429688 88.858772 13836.959961 91.054863 478114.78125 92.057938 27933.449219 92.549942 99788.40625 92.556198 25970.970703 93.070442 61715.511719 98.060707 79765.601562 103.055161 22497.359375 104.053322 19136.949219 105.070358 2064469.375 106.049294 121241.15625 107.049599 179141.359375 107.085732 76289.046875 115.054657 59368.449219 116.063217 22187.269531 116.070847 99259.007812 117.070236 1555851.375 118.065269 15307.169922 118.069168 27713.080078 118.073143 139530.1875 118.086578 6412939.0 118.104088 41721.53125 119.077118 24206.490234 119.085854 437720.0 119.094688 18470.009766 121.065193 74280.53125 128.062683 17015.189453 129.070099 54757.871094 130.077927 47900.679688 131.085617 380857.0625 133.065125 52474.789062 133.101181 77522.3125 134.072754 1542942.625 135.027588 59542.210938 135.080566 348188.5 144.093872 90606.0625 145.064957 25220.929688 150.675385 13108.759766 152.054031 150470.421875 152.064362 13136.290039 153.057648 46384.539062 157.101425 35652.890625 159.074707 23515.349609 159.081253 48065.179688 159.089813 147960.8125 159.095261 147269.046875 159.116913 19314904.0 159.13887 55061.019531 159.144653 136197.390625 159.160263 26539.769531 159.175705 18614.179688 160.120193 822920.0625 161.121506 80471.226562 161.133255 43106.988281 162.127747 25641.529297 168.876938 13542.269531 177.095413 57945.78125 177.102234 49357.800781 177.127426 8144423.0 177.153351 33838.839844 177.159424 53064.160156 177.168228 21699.5 187.112076 49840.148438 258.185211 4297875.5 263.000275 16004.44043 276.195709 122121.796875 286.147522 19677.060547 286.180176 816746.0625 286.204285 18166.599609 289.16272 52651.089844 293.153351 14296.269531 304.190674 5353043.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290078 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290078 SCANS=9481 51.932838 62776.75 55.055061 773575.5625 55.05722 66788.742188 66.463951 64702.859375 71.04995 906237.25 77.039383 119031.617188 79.054916 469163.90625 79.598839 56751.488281 81.070557 385608.28125 85.271881 59869.679688 88.447243 61012.859375 91.054817 3071966.5 92.552292 325561.75 93.070343 523450.0 93.297859 76704.882812 97.767899 60383.390625 103.054573 1211349.625 105.070343 6490299.5 105.08075 103996.539062 107.049561 838250.5 107.085854 300536.9375 109.169601 71013.382812 115.054443 352768.59375 117.070168 8578405.0 119.085831 1052074.5 120.081039 50376436.0 120.098953 272066.75 121.064987 256288.296875 128.049225 108137.140625 128.061539 88120.09375 129.069885 408266.3125 130.077896 238283.453125 131.049164 870311.875 131.085602 2093782.5 132.774414 68981.617188 133.064972 201271.96875 133.101532 197631.859375 134.072708 6461069.5 134.083588 125933.179688 135.08049 1042268.625 144.09343 514662.5625 146.05983 985417.6875 149.059799 862724.6875 149.133011 67314.890625 151.065842 66731.601562 157.101227 92426.273438 159.089478 509141.375 159.094925 372793.4375 159.116867 74811904.0 159.138153 416574.90625 159.144241 490686.21875 159.152176 214867.59375 159.168045 102144.828125 160.120895 93019.328125 161.132339 108860.101562 164.631546 65484.800781 166.057053 246114.328125 166.062805 139680.265625 166.086258 33197256.0 166.176147 66642.523438 177.127365 17097092.0 187.112244 110554.296875 207.364914 64991.0 214.121689 74872.132812 219.874069 70386.8125 237.203079 74920.15625 261.163055 99208.34375 280.142303 77390.859375 306.184906 2054352.875 334.179077 89263.5 352.190277 986181.5 385.792755 81722.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016290080 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290080 SCANS=9482 55.055119 123535.023438 55.17223 17415.619141 59.226021 18675.849609 61.88063 19013.070312 64.809723 17875.259766 71.04995 253311.84375 77.039597 34292.679688 79.054909 127469.296875 81.070518 45385.96875 91.054787 463273.03125 92.062286 23519.849609 92.554352 64227.789062 93.070587 105928.078125 103.054642 245086.640625 105.070351 1525943.875 105.07592 29203.539062 107.049698 165223.5 107.086067 60501.039062 115.05455 62549.238281 116.743874 21025.359375 117.070213 1296864.875 119.085861 239302.765625 120.081062 10048180.0 121.065392 30662.439453 129.070404 32178.310547 130.077881 47785.449219 131.049377 147867.953125 131.08577 303634.28125 133.064941 44288.941406 133.101395 70349.65625 134.072678 1348095.625 135.080368 243332.3125 144.093475 89471.523438 146.060028 172966.453125 149.059784 173615.28125 152.64296 25581.039062 159.082001 36895.511719 159.089828 87464.90625 159.116882 13524906.0 159.138016 45312.671875 159.144333 81760.34375 161.132233 32640.519531 166.086288 7284176.0 177.127396 4780656.0 187.111984 40531.191406 306.184784 421920.0 310.433319 21490.650391 334.180298 24437.75 352.189514 216024.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016290082 PEPMASS=392.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290082 SCANS=9483 54.247581 16611.210938 55.05513 142203.34375 56.058769 25665.470703 71.385239 17052.779297 79.38089 20851.009766 81.071007 71541.273438 82.074013 23395.349609 83.116119 19923.900391 91.054832 409326.375 91.060333 20195.730469 91.554741 20022.009766 92.058067 172369.453125 92.550613 44927.820312 101.306602 19890.359375 105.070503 91050.523438 106.073952 29359.400391 115.054733 95847.953125 116.058479 61806.429688 117.058128 38093.558594 117.070221 1742293.25 118.065659 264558.53125 118.073921 1011668.4375 119.069 104609.132812 128.061356 21096.859375 129.070343 65410.46875 130.065277 538248.5 130.074097 49362.398438 131.069031 254076.140625 131.085632 338137.8125 132.08107 423973.375 132.089493 166773.5 133.084351 281894.1875 142.065094 117877.71875 143.069656 57990.398438 144.045517 20195.490234 144.081039 274349.75 144.093536 89962.976562 145.084488 164110.125 145.096176 42696.621094 146.060074 1529777.25 147.063599 884797.9375 159.080948 51172.160156 159.091904 2639038.5 159.116882 7522360.5 160.074875 55846.03125 160.095734 1746627.375 160.120193 7193842.0 161.079376 51696.441406 170.060211 241237.21875 170.074203 28572.320312 171.063187 201171.078125 171.104004 34450.988281 172.109344 40219.960938 187.086853 71750.640625 188.070633 4327233.5 188.106125 35505.25 189.074081 3511559.0 199.122894 137883.4375 200.126846 174312.734375 204.138245 40125.441406 205.097183 1143426.5 205.117279 41080.378906 205.140305 36979.140625 206.100571 1030965.1875 214.122375 60447.730469 215.126877 95505.523438 229.105316 30076.640625 245.111298 28064.980469 245.131821 32008.470703 246.131119 53868.238281 317.200806 24629.800781 318.202881 69809.5 343.707092 22553.289062 345.193634 69537.648438 346.199402 1299263.125 346.261627 31465.240234 347.180237 56245.929688 364.206055 56993.070312 374.186737 23480.070312 392.181305 488670.25 END IONS BEGIN IONS TITLE=CCMSLIB00016290084 PEPMASS=392.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290084 SCANS=9484 50.080669 1261.25 51.89584 1310.280029 53.213902 1410.709961 53.60701 1226.390015 74.320877 1570.170044 92.549553 12883.580078 92.555901 3469.01001 98.04438 5154.169922 142.062927 16471.240234 149.023346 4309.529785 158.1539 1814.040039 159.067505 1677.640015 165.603851 1610.650024 187.111542 7872.040039 188.068207 40513.078125 214.047165 8554.280273 244.131943 3034.77002 245.114685 152445.671875 304.579132 1749.209961 346.175873 2178.570068 358.431671 1903.359985 374.172546 58711.160156 392.076874 7373.399902 392.101532 4051.75 392.182953 996849.3125 392.287781 6657.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016290086 PEPMASS=387.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290086 SCANS=9485 52.939949 29515.240234 53.190289 30391.119141 55.055119 412572.59375 62.570221 29040.880859 62.623631 30613.980469 65.039993 29673.349609 71.046303 57787.878906 71.049942 735342.9375 77.039673 136397.5625 77.323883 31809.269531 79.05481 222817.203125 81.070686 194977.625 84.377602 31653.939453 91.049202 82532.5 91.054802 1462006.875 92.550583 174033.1875 93.070663 237065.359375 93.492104 39101.800781 103.054657 573137.1875 104.504829 34864.859375 105.070328 4102780.0 105.075974 45227.449219 106.97953 39251.210938 107.049553 600921.4375 107.086052 207879.265625 108.172203 37267.339844 115.054688 152400.75 117.070221 4334052.0 119.085869 633871.125 119.093727 67821.703125 120.08107 31387748.0 120.095047 204563.703125 120.098793 198413.75 120.945251 39206.609375 121.065071 142913.859375 128.05072 39238.199219 128.062149 34686.960938 129.06987 190274.6875 130.077774 156375.3125 131.049271 575635.3125 131.085693 1073111.125 133.065079 97794.570312 133.101303 188785.421875 134.072723 3462012.75 134.083374 65398.320312 135.08049 686209.625 136.56369 37302.269531 142.077682 41078.730469 143.084732 37509.78125 144.093658 286554.90625 146.060196 547130.125 149.059692 578057.6875 157.101608 88746.546875 159.074234 62615.25 159.081833 116581.820312 159.089478 324761.0625 159.095062 279251.875 159.116882 49234904.0 159.138412 221495.046875 159.144241 339576.625 161.131775 53231.839844 164.584808 41665.929688 166.040359 53736.730469 166.05719 210179.65625 166.06308 179429.234375 166.086273 30573896.0 166.109634 194561.546875 166.11525 213273.890625 166.132034 45888.820312 177.0952 112928.5625 177.12738 14156555.0 177.159439 96714.851562 187.111786 92495.828125 214.122894 67811.117188 306.185089 4179964.0 324.196594 91977.3125 334.179718 591367.125 352.190582 8142885.0 396.390686 43599.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016290088 PEPMASS=387.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)20(24)18-11-9-17(10-12-18)15(3)21(25)23-19(22(26)27)13-16-7-5-4-6-8-16/h4-12,14-15,19-20,24H,13H2,1-3H3,(H,23,25)(H,26,27)/t15?,19-,20?/m0/s1 INCHIAUX=WOSWIIHLRPAYAK-YHDJDMAPSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290088 SCANS=9486 51.02388 21681.230469 55.055069 175392.046875 55.057251 17560.589844 64.318718 19538.460938 71.049927 548790.0 71.053902 23218.119141 71.086143 24650.390625 77.039703 65019.609375 79.054947 183345.9375 81.070801 98750.546875 91.054787 776150.125 92.550949 199649.859375 93.070381 123579.3125 95.049782 20650.130859 99.054718 21128.589844 101.257217 20596.099609 103.054581 293609.5 105.070343 2767697.5 107.049522 411698.375 107.056763 25543.140625 107.085739 102507.273438 115.054649 73583.59375 117.070236 2085989.5 118.077591 20981.029297 119.085838 427367.0625 120.063042 104655.367188 120.081062 17889146.0 120.099098 99527.210938 120.118896 22272.839844 121.065117 105460.09375 129.069931 88205.679688 130.077469 63354.121094 131.049179 291183.90625 131.085602 462148.15625 133.065186 62741.71875 133.10141 113361.796875 134.072708 2397918.75 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO5/c1-13(2)20(25)17-8-6-16(7-9-17)14(3)21(26)23-19(22(27)28)12-15-4-10-18(24)11-5-15/h4-11,13-14,19-20,24-25H,12H2,1-3H3,(H,23,26)(H,27,28)/t14?,19-,20?/m0/s1 INCHIAUX=LOGLBHDOJSDNHX-JEFDNNSCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290090 SCANS=9487 50.866089 33004.488281 51.062851 31668.740234 55.05513 223765.859375 58.74157 36085.671875 66.680077 34496.0 68.383636 36023.339844 71.049942 351367.125 76.412514 35531.328125 79.055092 127761.320312 79.308823 38076.390625 81.070534 63135.78125 91.054787 1268206.875 92.548439 61137.789062 92.554443 125227.148438 93.070709 43448.390625 95.049797 85794.5625 96.368187 39176.179688 103.05455 57619.878906 105.070358 2302112.0 107.049431 214719.125 107.085953 112087.34375 115.054482 98120.40625 117.070221 2419323.75 118.065567 53192.101562 119.049477 1290189.75 119.085983 173783.9375 121.064774 88188.609375 121.13472 38613.898438 122.060257 53002.769531 123.044296 1105408.125 128.062027 43971.03125 129.070129 66751.296875 130.077652 78968.796875 131.085663 539434.75 133.065033 56951.019531 134.062393 86617.109375 134.072769 1890555.375 135.08075 353180.21875 136.075775 12494656.0 136.097153 64172.179688 144.093628 171903.0 145.065933 54414.058594 147.044098 729905.5625 157.102371 46343.710938 159.089874 159053.375 159.116898 22264910.0 159.138031 81848.53125 159.14447 163560.140625 162.054306 198722.625 165.043777 82867.523438 165.054642 4812891.0 177.127411 6241535.0 182.081207 9353793.0 185.424393 42718.910156 277.158142 98691.65625 322.179993 978757.3125 340.19046 63398.519531 368.185944 421349.875 END IONS BEGIN IONS TITLE=CCMSLIB00016290093 PEPMASS=386.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO5/c1-13(2)20(25)17-8-6-16(7-9-17)14(3)21(26)23-19(22(27)28)12-15-4-10-18(24)11-5-15/h4-11,13-14,19-20,24-25H,12H2,1-3H3,(H,23,26)(H,27,28)/t14?,19-,20?/m0/s1 INCHIAUX=LOGLBHDOJSDNHX-JEFDNNSCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290093 SCANS=9488 50.240719 40318.339844 55.055149 366665.5 59.317879 55524.351562 61.856281 37225.871094 66.325203 46515.410156 71.049873 324552.65625 76.254173 41464.011719 77.039413 74003.789062 77.429138 50191.300781 79.055023 143597.125 81.070633 129073.703125 91.054863 1621572.875 92.549179 165817.6875 92.555481 118203.78125 93.070641 110906.523438 95.049767 151411.90625 103.054947 72622.179688 105.070374 2643415.25 107.049347 282644.84375 107.085907 72972.5625 109.456978 48404.550781 115.055008 147291.6875 117.070236 3279382.0 118.065117 63570.230469 119.049477 1555990.5 119.085869 275618.125 121.064934 64786.820312 122.060066 83596.15625 123.044342 1604812.0 128.06279 74137.742188 129.070206 105301.359375 129.102936 59445.0 130.078186 123009.203125 131.085678 704855.125 133.064682 89633.890625 133.101364 95764.351562 133.915283 49070.421875 134.062439 95235.0 134.072815 2300371.25 135.080704 344534.65625 136.07579 16490494.0 136.097397 105463.992188 144.093246 228411.875 147.043991 893075.1875 147.054596 80171.007812 157.101685 67166.382812 159.089935 219975.03125 159.116913 30281210.0 159.138077 118993.023438 159.144485 198397.796875 162.054565 316972.84375 165.054688 5990897.0 177.127426 6031755.5 182.081253 11607296.0 277.158081 136978.703125 322.180237 1262807.875 350.172852 60294.710938 368.185944 537666.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290095 PEPMASS=403.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO5/c1-13(2)20(25)17-8-6-16(7-9-17)14(3)21(26)23-19(22(27)28)12-15-4-10-18(24)11-5-15/h4-11,13-14,19-20,24-25H,12H2,1-3H3,(H,23,26)(H,27,28)/t14?,19-,20?/m0/s1 INCHIAUX=LOGLBHDOJSDNHX-JEFDNNSCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290095 SCANS=9489 55.055161 512129.21875 63.579262 54114.941406 64.00264 54981.109375 66.162827 55865.21875 66.49247 58595.0 71.049957 1089628.875 77.03968 86403.960938 79.054863 358362.875 81.070427 240897.9375 91.054787 2728791.75 91.060493 150223.265625 92.553787 487853.6875 93.070427 175835.703125 95.049889 187927.71875 105.059898 99227.726562 105.070328 6722097.5 105.076218 77626.640625 105.397079 58218.960938 107.049339 693903.9375 107.085823 241205.09375 115.054588 191964.21875 117.070137 5861509.5 119.049393 3110197.0 119.08577 716520.375 121.064682 377813.78125 122.06015 172169.140625 123.035004 93975.109375 123.044281 3222497.5 123.051643 59989.601562 123.05352 101324.953125 129.07019 216311.765625 130.077469 131001.296875 131.085571 1349021.375 133.06456 167973.25 133.101471 166451.953125 134.072693 5225756.0 135.080643 821188.9375 136.053955 247607.828125 136.058929 102158.78125 136.075729 37282124.0 136.097122 292728.71875 144.093185 283726.25 147.043991 1866010.25 159.081802 151804.359375 159.089508 416201.78125 159.116852 64864632.0 159.138153 327909.6875 159.144394 466985.21875 159.159836 110662.382812 162.054825 520180.6875 165.054596 14405997.0 177.12735 21467698.0 182.047653 230273.203125 182.055313 182685.71875 182.081161 37013244.0 182.114822 262046.125 187.112274 148894.9375 256.814392 71399.90625 277.158325 229439.375 305.154205 119709.570312 315.145172 67013.320312 322.180054 6734804.5 340.191437 263401.125 350.174652 752841.375 352.761871 79772.8125 368.185547 10699324.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290097 PEPMASS=403.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO5/c1-13(2)20(25)17-8-6-16(7-9-17)14(3)21(26)23-19(22(27)28)12-15-4-10-18(24)11-5-15/h4-11,13-14,19-20,24-25H,12H2,1-3H3,(H,23,26)(H,27,28)/t14?,19-,20?/m0/s1 INCHIAUX=LOGLBHDOJSDNHX-JEFDNNSCSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290097 SCANS=9490 50.050289 28595.25 53.03957 40109.050781 55.055149 338685.6875 65.039642 48664.328125 71.046349 44292.101562 71.049942 645232.3125 77.039421 77086.148438 79.054916 202473.90625 79.783768 33159.351562 81.070457 169053.578125 86.841301 31658.25 91.054802 2044098.75 91.059387 35565.539062 92.551651 365086.375 93.070282 120481.367188 95.049507 88723.367188 103.054871 86303.296875 105.070328 3733404.75 107.049393 423520.46875 107.08596 135963.09375 109.064293 38684.179688 115.05455 175756.0 117.070213 4373032.0 118.065552 56254.558594 119.049461 2131491.25 119.056297 35948.78125 119.085869 556512.8125 120.291878 35101.140625 121.064232 182476.140625 122.060272 126961.976562 123.044289 2191960.75 123.057793 49675.800781 129.070129 134143.265625 130.077789 125011.046875 131.085724 1015042.9375 133.064865 140376.109375 133.101089 75244.0 134.057465 53967.75 134.072754 2910208.5 135.080719 541654.4375 136.047882 78750.789062 136.07576 26637540.0 136.097382 216497.703125 136.116745 43234.96875 144.093521 315151.15625 146.853516 42775.960938 147.044083 1321559.125 157.101364 75433.453125 159.058105 72522.046875 159.081467 143538.125 159.0896 333354.28125 159.095139 335958.84375 159.116882 48968484.0 159.138855 216855.671875 159.144302 335596.875 162.055145 409312.6875 165.043655 151170.03125 165.054626 10087563.0 177.127396 11823345.0 182.047607 173668.28125 182.081192 26061298.0 187.112503 82849.859375 277.158783 184321.359375 305.153046 72885.773438 322.180054 5099081.5 340.19046 110882.40625 350.175079 570221.125 368.185608 7181267.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290099 PEPMASS=352.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO6/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)19-14(18(24)25)8-9-15(20)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)/p-2/t11?,14-,16?/m0/s1 INCHIAUX=TVCPSXJKMYADCG-WMEQCIOUSA-L PUBMED=OHIbu_AminoAcids.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290099 SCANS=9491 55.055099 83432.382812 56.05027 21553.369141 56.869041 7616.52002 63.376209 7717.060059 67.344009 8456.139648 71.049911 57757.429688 71.966187 10082.740234 74.024307 11977.459961 79.055107 14208.639648 81.070488 40006.058594 83.061096 27021.439453 84.045036 819134.25 84.049004 13366.330078 84.081032 13483.980469 85.02919 10627.839844 85.048607 12503.629883 91.054764 254734.328125 92.5485 20326.400391 92.554253 14468.990234 92.810944 10640.179688 95.923714 10422.980469 98.760246 9732.570312 101.070969 22664.580078 102.055382 623191.5625 105.064377 6800.450195 105.070236 379863.8125 105.07592 6789.330078 106.073433 10755.049805 107.049393 26406.439453 108.589211 9755.040039 115.054428 47189.769531 117.070152 1008840.25 118.073486 44612.421875 119.085617 44213.710938 121.065079 12397.459961 129.065399 120282.773438 130.049927 2044252.25 130.070068 33970.449219 130.077621 29263.599609 131.053833 74117.203125 131.085617 253886.90625 133.065063 10727.730469 133.101364 12940.160156 134.072708 318216.1875 134.0811 7663.709961 135.0802 42602.558594 144.09317 44306.96875 147.076248 113862.203125 148.060379 2251620.75 148.079758 46268.738281 149.027176 18304.949219 157.10173 24165.980469 159.089554 59782.890625 159.116791 9577923.0 159.137863 38638.640625 159.14447 69515.882812 159.16803 13656.370117 160.109726 9972.120117 160.120041 628906.5625 166.052856 63102.191406 177.127319 1007640.875 178.130737 39435.089844 187.111526 22461.720703 204.138184 41471.730469 205.141251 71355.703125 212.314545 10253.299805 242.153946 16304.75 251.344757 9694.849609 288.158936 199222.09375 316.154022 33450.859375 334.162842 173195.75 334.220825 14084.830078 365.457458 10218.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016290101 PEPMASS=352.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO6/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)19-14(18(24)25)8-9-15(20)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)/p-2/t11?,14-,16?/m0/s1 INCHIAUX=TVCPSXJKMYADCG-WMEQCIOUSA-L PUBMED=OHIbu_AminoAcids.mzML:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290101 SCANS=9492 55.055111 453820.5 55.05759 44432.929688 56.050381 111714.03125 56.51321 36749.421875 64.895653 34354.101562 71.049919 273934.9375 71.935211 32126.140625 74.327682 29976.210938 74.332176 31497.759766 76.744827 29519.380859 79.054909 148390.625 81.07048 169790.640625 84.045059 3892926.0 84.050522 27964.789062 85.028908 77143.34375 91.050217 26729.300781 91.054802 1372338.375 92.550308 139407.03125 92.555901 74125.21875 93.070183 53609.78125 99.511757 33047.71875 102.055428 2772621.0 102.062729 38033.671875 102.236397 33648.609375 105.07029 1939461.25 107.049393 149173.46875 107.085991 80714.8125 115.054329 181604.015625 117.07016 5377034.0 118.07328 82984.796875 119.085823 237725.203125 121.065407 39339.128906 128.062195 43824.621094 129.069229 149817.0625 130.049988 8760573.0 130.077438 158681.375 131.034271 60608.160156 131.053207 123335.5 131.085617 1270351.125 133.065048 73173.546875 134.072693 1466276.25 135.080261 243775.890625 142.076904 47376.101562 144.093307 300256.28125 145.065155 47868.429688 147.076431 114829.710938 148.06041 10837733.0 157.101303 90070.523438 159.089386 277968.9375 159.094986 254909.484375 159.116837 45956716.0 159.138092 235636.765625 159.144257 323132.34375 159.159271 73070.367188 159.175217 50683.550781 160.120071 903731.5625 163.802948 38801.199219 166.053345 81549.726562 177.127335 4117906.5 177.143631 78678.53125 178.130051 60751.808594 187.111359 77389.453125 204.138107 74866.4375 205.139938 65624.976562 209.255035 34914.980469 288.15918 439077.8125 316.153778 100329.546875 334.164612 640374.25 END IONS BEGIN IONS TITLE=CCMSLIB00016290103 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO6/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)19-14(18(24)25)8-9-15(20)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)/p-2/t11?,14-,16?/m0/s1 INCHIAUX=TVCPSXJKMYADCG-WMEQCIOUSA-L PUBMED=OHIbu_AminoAcids.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290103 SCANS=9493 52.36816 1562.579956 63.57383 1376.619995 74.615143 1449.829956 79.933327 1403.670044 92.550873 5999.0 92.693581 1584.550049 95.060677 4032.300049 106.33419 1762.589966 123.053177 4554.589844 124.037239 8842.389648 136.451767 1657.119995 151.047882 3024.290039 152.031876 21250.480469 153.015839 1625.119995 159.117142 3751.629883 166.639175 1698.560059 169.057907 5365.069824 170.042587 23023.330078 170.05661 2774.570068 178.801178 1600.73999 187.111694 11227.410156 195.036743 4258.399902 196.020966 15705.330078 196.03891 2920.540039 227.102768 5584.680176 245.114868 45936.199219 246.116974 3091.47998 247.115326 1829.930054 328.150269 12512.959961 329.156433 10111.919922 338.137543 2511.320068 356.145447 122119.90625 357.150421 9752.730469 374.156036 551207.25 374.25415 3826.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016290105 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO6/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)19-14(18(24)25)8-9-15(20)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)/p-2/t11?,14-,16?/m0/s1 INCHIAUX=TVCPSXJKMYADCG-WMEQCIOUSA-L PUBMED=OHIbu_AminoAcids.mzML:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290105 SCANS=9494 58.059799 2941.100098 66.702316 3509.580078 81.0495 3212.98999 85.348228 3214.340088 89.17942 3500.919922 92.549049 8695.870117 92.555069 4838.790039 93.53801 5548.529785 123.052368 5365.629883 124.037003 22170.640625 142.524399 3529.280029 143.220291 3775.550049 145.064087 3362.060059 152.031906 51992.609375 159.116837 4013.129883 165.190231 3576.649902 169.058228 3898.389893 170.042206 67043.34375 187.111923 29031.460938 195.036484 5037.089844 196.021805 37917.648438 227.104202 12286.070312 245.114822 127773.78125 246.404449 3411.139893 328.150574 33769.191406 329.154602 12335.879883 338.135132 5876.680176 356.146057 325897.40625 357.149292 7887.720215 374.05722 11158.589844 374.15683 1463330.25 374.254578 9286.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016290107 PEPMASS=369.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO6/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)19-14(18(24)25)8-9-15(20)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)/p-2/t11?,14-,16?/m0/s1 INCHIAUX=TVCPSXJKMYADCG-WMEQCIOUSA-L PUBMED=OHIbu_AminoAcids.mzML:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290107 SCANS=9495 54.26619 1654.75 55.05513 20833.980469 55.057388 2884.199951 56.050331 7387.540039 67.571693 1939.77002 71.049896 21897.140625 74.060783 9065.790039 74.798309 1815.76001 79.054909 6257.810059 81.070587 11377.0 84.045036 237228.90625 84.048943 4139.580078 85.029037 3051.120117 91.054779 69573.453125 92.551758 6068.410156 102.05542 226160.109375 102.062683 3075.550049 103.054573 2538.209961 105.07032 124180.796875 105.075951 1474.640015 107.049538 10080.419922 107.085617 3663.159912 115.054352 12194.830078 117.070168 266088.6875 119.085823 11204.490234 120.057571 3827.040039 120.065804 50732.328125 129.066284 10389.919922 130.030167 4384.009766 130.049973 798678.6875 130.077255 8041.310059 130.086746 2418.370117 131.033722 3789.51001 131.053192 6266.850098 131.085602 61558.628906 133.100998 5506.189941 134.04483 5179.379883 134.062408 3589.139893 134.072739 101392.242188 135.080307 18688.259766 142.07695 2534.699951 144.093414 16864.089844 147.076294 8604.320312 148.035751 7678.910156 148.060394 1022830.0 148.091675 2806.100098 157.101791 3097.47998 159.05954 2783.399902 159.065628 2513.98999 159.082016 5228.509766 159.089539 25361.980469 159.095184 23025.039062 159.116821 3265997.5 159.138199 11587.980469 159.144455 23360.810547 159.159912 5260.859863 160.120041 62992.929688 175.932404 2207.820068 177.0952 3488.280029 177.127319 439460.21875 178.130493 5976.149902 187.11145 10954.620117 204.137573 3529.719971 205.141617 4447.779785 216.916962 2039.199951 242.153519 2383.649902 260.163879 3572.050049 288.159363 68075.15625 288.185303 2206.780029 306.169769 41023.691406 316.153687 45775.429688 334.164429 433810.375 END IONS BEGIN IONS TITLE=CCMSLIB00016290109 PEPMASS=369.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H25NO6/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)19-14(18(24)25)8-9-15(20)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)/p-2/t11?,14-,16?/m0/s1 INCHIAUX=TVCPSXJKMYADCG-WMEQCIOUSA-L PUBMED=OHIbu_AminoAcids.mzML:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290109 SCANS=9496 53.039749 24216.490234 55.055069 170539.03125 56.05035 43893.679688 58.92725 13167.400391 66.924988 15552.219727 70.070442 14784.0 71.049919 145720.4375 74.060867 17704.099609 79.054802 38821.378906 81.070427 74461.179688 82.80175 16090.0 84.045029 1796703.75 84.048958 26240.660156 84.05043 19877.650391 85.029137 34675.949219 91.04921 34328.878906 91.054787 560647.3125 92.550957 30421.369141 93.070107 29857.099609 97.800697 15943.900391 102.05542 1605169.125 102.060532 32969.109375 105.070267 852644.375 107.049248 91748.09375 107.085793 32233.470703 115.054802 58512.820312 117.07016 2182275.25 119.085854 81069.179688 120.065697 111635.109375 121.065163 20890.570312 121.750832 17730.259766 128.062347 25981.380859 129.069931 62056.878906 130.049942 5820158.5 130.077133 57514.019531 131.034363 33212.800781 131.085617 546524.8125 134.04483 73030.203125 134.062286 31448.929688 134.072632 688861.9375 135.08046 123957.492188 144.093613 134231.046875 148.060394 7568910.0 148.084869 56981.511719 157.101242 33307.761719 159.08136 66294.382812 159.089661 180299.09375 159.095169 179529.53125 159.116806 26060674.0 159.138321 94959.898438 159.144394 183955.4375 160.119476 92987.617188 165.936722 21363.380859 177.127304 2769942.0 187.111923 54040.460938 283.32251 22163.099609 288.159546 424265.46875 300.896973 25065.220703 306.169678 63625.429688 316.15387 354480.5625 320.149475 39708.609375 334.164551 3131052.0 357.705231 16179.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016290111 PEPMASS=337.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-13(17(23)24)8-14(18)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H2,18,20)(H,19,22)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=ANYLEJAFMKOPFC-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290111 SCANS=9497 55.055099 1143305.125 55.057621 102286.976562 63.665421 51254.730469 70.029503 595562.875 71.049896 326507.28125 74.020531 78452.296875 74.024399 961638.1875 77.039352 82750.476562 79.054848 199624.171875 81.070602 359639.375 87.055923 6652323.5 87.060341 59607.960938 88.039917 6874603.0 91.054802 2516231.5 92.549858 88205.617188 92.554688 97571.601562 93.070236 91577.820312 93.532791 57375.128906 98.0243 118461.273438 98.306152 59485.261719 99.008186 281226.15625 103.054482 120220.453125 105.070282 2712669.75 107.049461 210888.09375 107.085617 63194.859375 115.054718 398464.3125 116.034637 1153116.125 116.062477 95982.226562 117.070152 10025353.0 118.077782 86010.976562 119.085831 475282.46875 128.062515 84823.546875 129.069901 445157.625 130.077255 281664.90625 131.074951 120997.953125 131.085587 2280069.5 133.060837 16916452.0 134.072723 2001696.125 135.080734 384955.4375 142.086288 227458.859375 144.093246 569957.9375 145.064606 246554.875 150.091553 125519.648438 157.101456 134010.5 159.066345 111789.601562 159.081268 259755.15625 159.089508 679598.75 159.09494 595380.8125 159.116837 110870240.0 159.13797 600260.625 159.144455 840571.0625 159.152039 275229.375 159.175095 131148.796875 160.12056 113387.210938 162.090973 168248.78125 177.127335 6552012.5 186.127472 299221.6875 187.112 222095.671875 204.138275 1703932.0 204.156677 126092.640625 214.122498 2057282.875 214.139664 50420.761719 260.128601 531171.3125 262.875824 62971.230469 273.159943 254559.9375 274.143677 5059400.5 274.167053 80812.539062 295.25589 70199.929688 301.154114 135680.65625 302.138519 12836213.0 302.165436 184126.421875 319.164429 559307.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016290114 PEPMASS=359.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-13(17(23)24)8-14(18)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H2,18,20)(H,19,22)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=ANYLEJAFMKOPFC-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290114 SCANS=9498 60.664791 1412.02002 92.551727 13621.570312 109.037598 3416.75 110.071716 3641.699951 117.07 3139.320068 126.330193 1767.400024 137.032501 1681.410034 138.01619 8573.129883 140.113312 1723.719971 145.065277 1733.109985 155.042694 103988.828125 156.076797 3196.590088 159.116989 3902.649902 168.506805 1614.810059 177.126465 1597.680054 181.021835 35364.828125 183.065918 1628.72998 187.111664 8748.919922 215.314331 1662.689941 226.120026 1847.910034 244.131332 9917.209961 245.114624 21136.769531 252.135132 5118.649902 270.146454 134920.796875 305.154724 2482.800049 324.120422 22257.980469 341.114075 1167.660034 341.146942 73325.226562 342.131134 225743.640625 359.157501 348739.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290116 PEPMASS=354.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24N2O5/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)19-13(17(23)24)8-14(18)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H2,18,20)(H,19,22)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=ANYLEJAFMKOPFC-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290116 SCANS=9499 51.22274 10155.990234 55.055061 169325.546875 55.057281 17562.539062 55.982632 17680.699219 57.284161 12550.330078 70.029427 94641.953125 71.050041 77939.75 71.654892 13160.370117 74.024353 180948.421875 79.055054 29034.570312 81.07048 65056.339844 84.045174 29102.480469 87.055923 1615752.375 88.039932 1460636.75 91.049133 8538.19043 91.054764 450481.34375 91.703552 14194.860352 92.552551 65257.640625 98.023972 42763.019531 99.008324 44382.390625 105.070312 526214.8125 105.077293 33443.589844 107.04969 38116.648438 115.054802 68270.523438 116.034653 222292.15625 117.070183 1588083.5 118.072777 24603.109375 119.077553 20060.560547 119.085808 76480.117188 128.062973 15509.070312 129.069855 53645.398438 130.05014 35476.75 130.069321 21157.429688 130.078033 56857.308594 131.053391 35632.378906 131.071075 26188.560547 131.085571 426258.4375 132.054367 37219.769531 133.060852 4389456.0 134.072693 356528.125 135.080414 54406.238281 142.086594 54002.550781 143.085648 19112.449219 144.093323 95369.578125 145.065781 34819.328125 147.077438 18206.759766 150.092026 25004.089844 157.101288 24552.589844 159.066299 29544.109375 159.082123 56337.488281 159.089584 193583.15625 159.095139 172792.609375 159.116852 23738132.0 159.138824 88070.65625 159.144455 149736.140625 159.152252 52247.300781 160.120026 305528.46875 161.123169 102290.6875 162.09079 31751.140625 162.127213 41546.140625 177.115997 34461.378906 177.12735 1709637.875 180.505417 17073.839844 186.127563 34936.539062 187.112152 32139.650391 204.138458 413930.03125 214.105896 11200.169922 214.122528 459321.1875 260.127716 97766.648438 273.159393 133318.65625 274.143585 1539401.75 285.957184 14920.490234 291.787201 15732.0 301.154602 189057.703125 302.068298 56205.679688 302.138519 7812291.5 306.709412 17746.769531 319.164948 1763526.75 356.249298 16635.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016290118 PEPMASS=379.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-arginine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=N)NCCC[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30N4O4/c1-11(2)16(24)14-8-6-13(7-9-14)12(3)17(25)23-19(21)22-10-4-5-15(20)18(26)27/h6-9,11-12,15-16,24H,4-5,10,20H2,1-3H3,(H,26,27)(H3,21,22,23,25)/t12?,15-,16?/m0/s1 INCHIAUX=IOTSHTORYWHBRD-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290118 SCANS=9500 53.8699 31341.099609 55.055191 59279.160156 56.12447 32223.320312 60.054089 27612.429688 60.056561 371222.34375 70.065933 2106433.25 71.049911 249249.71875 72.08168 307287.1875 79.054703 48001.449219 81.070358 53485.351562 91.029167 37109.070312 91.054863 222045.015625 92.552788 82381.976562 94.806427 45426.800781 95.060753 65988.15625 97.076714 204189.90625 98.060349 50726.058594 105.070358 862619.0625 107.049423 52567.210938 112.08728 1468103.25 113.07132 393674.125 113.306351 39911.140625 114.055099 148002.828125 114.102921 392922.625 115.054443 40779.070312 115.086906 1158584.5 116.064583 36973.589844 116.070923 1396536.625 116.079201 65166.179688 117.070129 1446214.5 128.061417 47130.511719 130.09758 731804.9375 131.085403 267509.53125 134.072754 540682.5 135.080612 113264.570312 141.065872 80364.460938 144.092758 55352.589844 145.064804 131717.640625 157.108963 186516.375 158.092392 4025894.25 158.105774 98886.65625 159.076614 187354.703125 159.116821 16771352.0 159.138077 55745.460938 159.144348 123940.117188 166.969437 55211.960938 175.103302 77431.296875 175.118927 2457186.0 175.134903 66513.179688 177.127365 1088485.75 187.111969 543853.6875 201.098175 2421639.5 204.138275 430471.53125 255.186646 43426.859375 256.170166 72708.546875 257.20224 89976.59375 258.185059 187816.34375 283.181488 152223.75 298.191833 126011.171875 300.207397 67537.953125 301.190887 1323356.875 302.139709 91688.09375 302.174683 2163081.25 315.215881 45661.628906 327.172089 87602.9375 343.211639 155678.875 344.163666 53504.269531 344.196472 3327367.0 361.223145 4021896.0 379.233673 19646478.0 379.333191 117298.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016290120 PEPMASS=401.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-arginine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=N)NCCC[C@H](N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30N4O4/c1-11(2)16(24)14-8-6-13(7-9-14)12(3)17(25)23-19(21)22-10-4-5-15(20)18(26)27/h6-9,11-12,15-16,24H,4-5,10,20H2,1-3H3,(H,26,27)(H3,21,22,23,25)/t12?,15-,16?/m0/s1 INCHIAUX=IOTSHTORYWHBRD-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290120 SCANS=9501 66.666771 1425.609985 66.812187 1399.449951 70.065689 3614.719971 70.925591 1748.97998 71.071678 1589.959961 74.025177 1550.439941 76.981812 1650.819946 92.046967 2216.77002 92.550591 26418.169922 117.625282 1694.119995 134.068329 3813.860107 137.068527 33013.578125 151.095551 18074.619141 159.116287 3508.25 162.063599 4335.549805 167.030731 1828.589966 171.531494 1909.849976 179.074432 2837.790039 179.090317 74943.65625 179.103516 1578.73999 180.07457 9380.839844 187.110901 2556.290039 197.100861 5648.540039 214.650818 2010.869995 244.129898 3025.459961 245.115372 10505.929688 323.171387 8470.179688 340.200439 2901.439941 341.18338 306653.75 342.167114 38977.828125 357.224182 3888.199951 359.195709 8033.549805 366.177856 10675.639648 383.205139 197705.84375 384.189117 56324.589844 401.215912 373601.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016290122 PEPMASS=379.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-arginine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30N4O4/c1-11(2)16(24)14-8-6-13(7-9-14)12(3)17(25)23-15(18(26)27)5-4-10-22-19(20)21/h6-9,11-12,15-16,24H,4-5,10H2,1-3H3,(H,23,25)(H,26,27)(H4,20,21,22)/t12?,15-,16?/m0/s1 INCHIAUX=KVTIXSGEPCXYHB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290122 SCANS=9502 53.8699 31341.099609 55.055191 59279.160156 56.12447 32223.320312 60.054089 27612.429688 60.056561 371222.34375 70.065933 2106433.25 71.049911 249249.71875 72.08168 307287.1875 79.054703 48001.449219 81.070358 53485.351562 91.029167 37109.070312 91.054863 222045.015625 92.552788 82381.976562 94.806427 45426.800781 95.060753 65988.15625 97.076714 204189.90625 98.060349 50726.058594 105.070358 862619.0625 107.049423 52567.210938 112.08728 1468103.25 113.07132 393674.125 113.306351 39911.140625 114.055099 148002.828125 114.102921 392922.625 115.054443 40779.070312 115.086906 1158584.5 116.064583 36973.589844 116.070923 1396536.625 116.079201 65166.179688 117.070129 1446214.5 128.061417 47130.511719 130.09758 731804.9375 131.085403 267509.53125 134.072754 540682.5 135.080612 113264.570312 141.065872 80364.460938 144.092758 55352.589844 145.064804 131717.640625 157.108963 186516.375 158.092392 4025894.25 158.105774 98886.65625 159.076614 187354.703125 159.116821 16771352.0 159.138077 55745.460938 159.144348 123940.117188 166.969437 55211.960938 175.103302 77431.296875 175.118927 2457186.0 175.134903 66513.179688 177.127365 1088485.75 187.111969 543853.6875 201.098175 2421639.5 204.138275 430471.53125 255.186646 43426.859375 256.170166 72708.546875 257.20224 89976.59375 258.185059 187816.34375 283.181488 152223.75 298.191833 126011.171875 300.207397 67537.953125 301.190887 1323356.875 302.139709 91688.09375 302.174683 2163081.25 315.215881 45661.628906 327.172089 87602.9375 343.211639 155678.875 344.163666 53504.269531 344.196472 3327367.0 361.223145 4021896.0 379.233673 19646478.0 379.333191 117298.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016290124 PEPMASS=401.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-arginine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30N4O4/c1-11(2)16(24)14-8-6-13(7-9-14)12(3)17(25)23-15(18(26)27)5-4-10-22-19(20)21/h6-9,11-12,15-16,24H,4-5,10H2,1-3H3,(H,23,25)(H,26,27)(H4,20,21,22)/t12?,15-,16?/m0/s1 INCHIAUX=KVTIXSGEPCXYHB-NRAUKZCXSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290124 SCANS=9503 66.666771 1425.609985 66.812187 1399.449951 70.065689 3614.719971 70.925591 1748.97998 71.071678 1589.959961 74.025177 1550.439941 76.981812 1650.819946 92.046967 2216.77002 92.550591 26418.169922 117.625282 1694.119995 134.068329 3813.860107 137.068527 33013.578125 151.095551 18074.619141 159.116287 3508.25 162.063599 4335.549805 167.030731 1828.589966 171.531494 1909.849976 179.074432 2837.790039 179.090317 74943.65625 179.103516 1578.73999 180.07457 9380.839844 187.110901 2556.290039 197.100861 5648.540039 214.650818 2010.869995 244.129898 3025.459961 245.115372 10505.929688 323.171387 8470.179688 340.200439 2901.439941 341.18338 306653.75 342.167114 38977.828125 357.224182 3888.199951 359.195709 8033.549805 366.177856 10675.639648 383.205139 197705.84375 384.189117 56324.589844 401.215912 373601.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016290126 PEPMASS=360.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-histidine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H25N3O4/c1-11(2)17(23)14-6-4-13(5-7-14)12(3)18(24)22-16(19(25)26)8-15-9-20-10-21-15/h4-7,9-12,16-17,23H,8H2,1-3H3,(H,20,21)(H,22,24)(H,25,26)/t12?,16-,17?/m0/s1 INCHIAUX=NFXHIMGUCUUAPJ-PDOTXMHQSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290126 SCANS=9504 52.600391 25767.599609 55.055241 54139.808594 65.300819 34113.269531 66.553886 27590.730469 69.897278 24247.429688 71.04982 182880.5625 75.002274 27339.140625 79.054932 72891.148438 81.045418 39394.589844 81.07061 30763.789062 82.053001 55011.980469 83.061028 510747.59375 85.544037 37469.640625 91.054893 243859.109375 91.063911 27356.839844 92.549362 94565.648438 92.555443 54723.980469 92.794243 26103.849609 93.045326 387832.40625 93.070381 43265.371094 95.06089 612112.25 105.070297 1047063.6875 107.049606 71855.179688 107.085693 37245.269531 110.056023 123859.203125 110.07164 18861172.0 110.08371 99307.976562 110.087303 124423.296875 111.055473 45079.078125 112.087334 109026.132812 115.054527 52461.601562 117.070152 1595663.375 118.420303 29372.880859 131.085785 254108.96875 133.064819 36439.101562 134.072647 931850.5625 135.080643 131730.203125 138.065826 156332.625 139.04982 58584.289062 144.093109 38968.511719 145.064896 67857.078125 156.076767 13110873.0 159.116806 8523299.0 175.475067 35022.089844 177.11142 66589.992188 177.127289 2125314.25 177.143219 37221.109375 186.127502 38687.371094 187.112045 354713.5625 214.122314 222626.96875 214.228516 26654.669922 229.152954 33849.640625 246.378754 31384.339844 251.154984 161066.65625 279.14975 48961.050781 296.175476 4522613.0 301.467896 35928.78125 324.170044 748107.5625 342.180939 11321417.0 360.191895 463457.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016290128 PEPMASS=382.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-histidine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H25N3O4/c1-11(2)17(23)14-6-4-13(5-7-14)12(3)18(24)22-16(19(25)26)8-15-9-20-10-21-15/h4-7,9-12,16-17,23H,8H2,1-3H3,(H,20,21)(H,22,24)(H,25,26)/t12?,16-,17?/m0/s1 INCHIAUX=NFXHIMGUCUUAPJ-PDOTXMHQSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290128 SCANS=9505 55.054661 2515.070068 56.25758 1519.97998 60.05595 9172.839844 70.065918 46228.589844 71.049583 4153.549805 71.069313 17788.400391 72.072304 2465.689941 72.081017 5346.560059 73.084457 3363.820068 76.507271 1910.390015 81.77536 1808.709961 84.962799 1763.73999 91.05439 4086.639893 92.05748 2626.77002 92.550179 4262.47998 92.555183 2804.840088 95.558731 2719.379883 97.076111 5145.459961 98.079628 2530.22998 105.070518 13233.629883 106.073593 11014.990234 107.076622 4370.140137 110.071457 2608.52002 112.079964 2164.679932 112.08728 30197.660156 113.071083 7131.540039 113.083847 2062.399902 113.090828 15502.55957 114.074448 3317.100098 114.094002 3557.530029 114.102676 5420.75 115.08699 15196.099609 116.058167 2173.649902 116.0709 19133.890625 116.090233 8470.070312 117.068619 16200.769531 117.091873 3252.070068 118.073959 30289.359375 119.077301 10099.709961 130.097687 10256.389648 131.085571 3948.0 131.100616 6641.560059 132.053497 12635.820312 132.088623 4406.290039 132.1017 3714.129883 134.072159 7083.899902 135.076019 7844.240234 136.080139 2209.060059 154.398743 1990.51001 158.09256 42767.609375 158.104279 2072.100098 159.077011 2488.959961 159.097351 33551.230469 159.116776 151335.296875 160.047958 6573.25 160.081573 2787.050049 160.097198 34337.679688 160.120117 273318.125 161.082047 2335.649902 161.100189 13165.389648 161.123444 113936.203125 161.137268 2279.629883 162.126892 46932.488281 175.119202 23231.039062 176.123306 20964.080078 177.124924 27003.869141 178.058746 14759.55957 178.130234 18126.560547 179.133499 9951.730469 180.136536 7403.379883 187.11203 4110.109863 188.115387 7573.509766 189.118042 5904.669922 189.147095 2558.050049 190.121506 4172.950195 201.098663 12091.44043 202.101959 21470.730469 203.102905 27498.990234 204.037872 4275.299805 204.106216 10398.240234 205.141617 4082.73999 206.144867 4658.589844 207.147842 2880.540039 227.104874 6481.310059 245.114731 85472.078125 259.186157 3385.929932 261.193634 2286.929932 284.186401 2368.919922 286.188873 2158.449951 288.160156 3828.659912 301.200806 2506.399902 302.194611 10083.830078 303.180176 8688.540039 304.17688 2957.699951 304.206238 19205.720703 305.18335 52186.628906 306.172058 5894.049805 344.21933 2536.830078 345.200073 16170.299805 346.201385 2321.72998 347.141571 2519.610107 347.205139 100927.453125 362.2258 19259.189453 364.167847 11344.509766 364.231598 127715.476562 382.136841 5955.77002 382.174744 92382.328125 382.241852 740027.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290130 PEPMASS=351.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H26N2O5/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)20-14(18(24)25)8-9-15(19)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H2,19,21)(H,20,23)(H,24,25)/t11?,14-,16?/m0/s1 INCHIAUX=RPHDGTOYFPVNMP-WMEQCIOUSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290130 SCANS=9506 55.055149 1117836.25 56.050499 198414.78125 71.049911 505058.03125 77.039307 191075.953125 79.055054 191236.4375 81.07058 298890.625 83.061073 6461258.0 83.066116 295960.5 84.045059 11536108.0 84.081512 891925.0 85.028923 103377.117188 87.521133 130257.992188 91.054787 2735634.75 92.550171 501517.71875 101.071388 4321240.5 102.055458 972326.0 103.054672 187001.25 105.070374 3427264.25 107.04908 324217.03125 107.085373 140553.796875 115.054443 623801.8125 117.070213 19705616.0 117.519402 116853.03125 118.184532 122732.0625 119.085793 279142.875 128.062515 298199.03125 129.065964 26888820.0 130.030014 208396.21875 130.050003 39165468.0 130.077255 520292.34375 131.085632 3378138.0 134.072708 2752397.0 134.082382 184509.640625 135.080383 427353.5 144.093414 1014862.125 145.065292 283629.125 147.076431 25702572.0 157.101746 275299.8125 159.066177 224895.625 159.081863 347500.96875 159.089539 1227312.125 159.095093 1088463.625 159.116867 167257952.0 159.138184 663624.0625 159.144455 1188496.125 159.175095 168542.09375 177.111496 212186.0 177.12738 8015113.5 177.143158 266297.90625 187.112717 695587.4375 204.138336 17240144.0 236.728409 114491.296875 270.151947 140047.34375 270.184814 405372.0625 287.176239 240098.21875 288.158356 238458.03125 315.170563 1090663.625 316.15387 314187.0 333.180084 2084515.375 333.217041 578048.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016290132 PEPMASS=368.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H26N2O5/c1-10(2)16(22)13-6-4-12(5-7-13)11(3)17(23)20-14(18(24)25)8-9-15(19)21/h4-7,10-11,14,16,22H,8-9H2,1-3H3,(H2,19,21)(H,20,23)(H,24,25)/t11?,14-,16?/m0/s1 INCHIAUX=RPHDGTOYFPVNMP-WMEQCIOUSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290132 SCANS=9507 53.039719 7734.149902 55.055119 88902.578125 55.24028 6890.27002 56.050449 22085.380859 56.739948 7896.569824 58.992241 8283.019531 60.805531 7220.350098 63.24828 7825.259766 63.304581 7784.259766 67.055054 7287.47998 71.050011 49436.410156 71.052933 8826.889648 77.039368 11581.320312 79.054871 14793.110352 81.070442 37847.121094 83.061058 517346.0625 83.066078 22948.460938 84.045067 1015005.625 84.049133 15038.480469 84.050331 14827.30957 85.029099 11255.580078 87.055847 29448.150391 87.162621 8781.530273 88.040047 13532.769531 89.966118 8639.349609 90.642151 9820.55957 91.054741 231910.125 92.553238 14657.870117 99.429237 11560.669922 101.071404 478971.65625 101.078209 18226.400391 102.055481 65816.007812 105.070381 322686.0625 107.049057 21246.859375 107.08577 12350.719727 115.054298 45019.109375 117.070213 1442571.75 119.085808 27984.339844 128.063065 15725.660156 129.06601 3140869.75 129.628967 9057.969727 130.050018 3793575.5 130.077148 34425.171875 131.085602 283395.8125 133.060684 67763.492188 134.062607 11985.55957 134.072769 220800.59375 135.080963 50512.101562 144.093231 72466.546875 145.065414 14141.660156 145.214508 10000.870117 147.076431 2682036.0 147.100632 14043.919922 150.091858 15807.75 157.101379 24447.419922 159.074203 20862.539062 159.089645 108409.84375 159.095108 104630.273438 159.116882 16090953.0 159.13826 59973.148438 159.144424 119719.226562 160.119949 18216.730469 162.090836 19279.789062 177.127441 812710.75 177.143417 20923.650391 187.112381 69227.726562 204.138351 1694321.75 211.024826 11221.660156 270.148651 30194.230469 274.142761 16895.060547 287.175507 81850.007812 288.158875 29878.519531 302.138367 114806.429688 315.170135 373535.25 315.207153 16573.230469 316.154266 170968.40625 319.164368 30159.679688 333.180756 1470732.125 END IONS BEGIN IONS TITLE=CCMSLIB00016290134 PEPMASS=338.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H23NO6/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)18-13(17(23)24)8-14(19)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H,18,22)(H,19,20)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=FISJUJNXJVPCBI-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290134 SCANS=9508 55.055111 128522.460938 67.054893 8382.019531 70.029671 11142.280273 71.013741 10478.320312 71.046288 9001.379883 71.04995 83219.359375 74.020493 14328.990234 74.024406 207251.796875 77.039337 9505.69043 79.054993 29737.890625 81.070557 57369.929688 87.055817 21303.849609 88.03994 708060.875 91.054817 420860.21875 92.552689 23087.25 93.070412 19689.320312 103.054443 13715.370117 104.062408 7437.939941 105.070343 516443.4375 107.049629 39239.519531 107.0858 21305.470703 115.054382 64313.019531 115.320312 7336.939941 116.02626 15627.80957 116.034592 373329.5 116.062286 9260.009766 117.070198 1498340.75 118.073479 32039.720703 119.085854 126717.65625 121.064774 11449.19043 128.062424 21999.630859 129.070129 51336.511719 130.077911 47664.0 131.085617 348703.3125 133.060623 59557.320312 133.100769 13622.669922 134.044891 2778269.0 134.061905 27307.519531 134.072556 428950.875 135.080902 56912.378906 144.093292 82107.539062 145.065353 14322.759766 157.101166 21746.810547 159.066193 9964.679688 159.081528 33481.199219 159.089325 88407.09375 159.09494 67023.453125 159.116882 13953380.0 159.138 80865.84375 159.144135 95569.109375 159.152222 37986.320312 159.175217 12187.179688 160.120148 489115.40625 163.074966 22778.330078 177.127411 1301239.375 178.131012 19911.609375 187.112503 13567.469727 204.138397 19057.519531 205.123398 44183.179688 205.138687 10080.450195 214.121841 44541.441406 274.14386 114242.242188 275.148468 36560.890625 302.138519 139096.0 303.142395 56094.871094 320.149323 131145.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016290136 PEPMASS=360.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H23NO6/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)18-13(17(23)24)8-14(19)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H,18,22)(H,19,20)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=FISJUJNXJVPCBI-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290136 SCANS=9509 56.885719 2102.52002 62.528549 2221.620117 70.744537 2158.929932 71.049896 7608.620117 72.144669 2049.639893 83.060982 20125.740234 87.79641 2691.889893 91.054947 10560.19043 92.552254 19283.960938 93.045387 19282.400391 93.070534 5447.720215 95.060928 25701.449219 105.070282 42826.488281 107.085388 2345.320068 110.056091 6739.459961 110.071678 874195.25 111.056213 3228.649902 112.087067 4506.819824 115.054893 4176.549805 117.070183 70330.09375 119.085762 3114.199951 120.095062 2316.530029 129.070084 2902.5 129.771927 2483.409912 131.085495 12434.360352 134.072769 39117.691406 135.080582 5817.669922 138.066101 6300.529785 144.09375 4214.640137 145.064865 3865.909912 155.042999 8053.310059 156.02681 97674.273438 156.049561 3413.860107 156.076797 626020.6875 159.082245 2927.27002 159.116837 414305.4375 170.932587 2423.77002 177.111435 3898.159912 177.127319 98629.773438 181.021072 3636.860107 182.005325 12177.80957 185.113693 2564.73999 187.111694 29875.529297 198.076202 8068.069824 198.127609 2993.820068 200.251541 2539.76001 214.12294 6627.209961 227.103302 7485.859863 244.130661 5607.470215 245.114777 37373.019531 251.154373 6663.790039 251.874542 2386.810059 270.146851 15375.200195 271.148529 15945.589844 296.175629 220572.671875 296.203522 3363.850098 298.192627 3515.310059 324.170166 36171.710938 342.095978 4203.850098 342.13092 174386.921875 342.179962 522396.3125 342.215973 9261.589844 343.134766 22664.289062 360.140869 369033.53125 360.186981 4733.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016290138 PEPMASS=355.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H23NO6/c1-9(2)15(21)12-6-4-11(5-7-12)10(3)16(22)18-13(17(23)24)8-14(19)20/h4-7,9-10,13,15,21H,8H2,1-3H3,(H,18,22)(H,19,20)(H,23,24)/t10?,13-,15?/m0/s1 INCHIAUX=FISJUJNXJVPCBI-IQYSWEBNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290138 SCANS=9510 52.326092 16335.080078 52.79491 18293.630859 55.055069 284591.53125 56.53878 19614.820312 63.314541 17141.060547 70.029457 35425.101562 71.013382 20697.060547 71.049942 157250.3125 74.024437 470763.78125 79.054878 55349.488281 81.070427 119654.953125 87.293419 18522.080078 88.039932 1667683.625 88.047951 27954.480469 91.05484 762776.625 92.547913 32048.080078 92.554077 133039.109375 93.070374 29077.220703 103.054497 27225.220703 105.070381 1166269.5 107.049522 83852.273438 107.08548 18701.460938 107.219856 20054.470703 115.054718 80742.703125 116.034576 893552.875 117.070183 2867729.25 119.085793 185804.53125 119.296707 23941.519531 128.062073 29902.789062 129.069839 95048.226562 130.077881 95907.773438 131.085709 727915.75 132.029434 24414.679688 133.101044 43576.328125 134.023819 57429.109375 134.044891 9270923.0 134.061661 65344.550781 134.072495 907176.75 135.080673 117979.3125 144.093079 182298.5 145.065445 23176.980469 147.080154 35562.699219 157.101517 36191.640625 159.059189 23864.839844 159.089371 231086.140625 159.095016 178844.25 159.116898 33655728.0 159.138275 150906.484375 159.144196 226899.234375 159.1521 84031.046875 160.120392 146707.390625 162.128311 24281.779297 163.074585 47978.070312 177.127365 3356635.5 186.127289 34734.898438 187.112091 45885.261719 204.138092 44190.109375 205.122757 192912.671875 214.122879 91907.351562 252.121597 20920.029297 254.384796 23261.080078 274.143829 442417.0 302.087463 27022.660156 302.138428 1053761.625 320.149139 3599032.25 END IONS BEGIN IONS TITLE=CCMSLIB00016290140 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-histidine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1c[nH]cn1)C(O)=O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290140 SCANS=9511 54.034981 1149.290039 56.0504 2104.919922 58.06604 2103.899902 65.610283 1067.589966 68.050217 2641.179932 73.140373 1067.400024 74.626732 1075.119995 75.147621 1142.52002 78.293854 1139.140015 81.04509 2789.790039 82.053223 13148.30957 82.214149 1128.48999 83.061043 45550.058594 85.076889 2046.51001 86.097183 11556.849609 92.550667 2351.929932 93.045319 37946.890625 95.060928 51325.519531 95.067093 2505.929932 102.58696 1114.98999 110.047089 1831.349976 110.055901 7047.47998 110.059113 5650.5 110.071671 912549.0 110.08419 4670.680176 110.087502 5719.100098 111.055603 4769.859863 112.997009 1279.839966 114.102982 3046.429932 138.066025 2275.25 142.134018 1660.170044 156.026794 18865.619141 156.048096 3140.23999 156.076813 223885.859375 156.104858 1450.160034 156.112228 11582.639648 156.149429 16643.029297 END IONS BEGIN IONS TITLE=CCMSLIB00016290142 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-histidine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1c[nH]cn1)C(O)=O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290142 SCANS=9512 51.422241 766.679993 63.582512 937.909973 77.042297 2137.26001 83.061142 1436.400024 86.096992 22456.810547 92.554062 1848.359985 93.037277 1571.72998 93.045174 1698.890015 95.061096 2752.139893 103.373039 938.330017 105.073402 22428.330078 109.070709 892.960022 110.071663 38955.421875 116.685577 1135.599976 123.083511 1212.819946 128.070663 1344.0 128.107086 4350.220215 133.104431 6091.240234 156.076416 7301.450195 156.11264 6772.649902 156.149979 2625.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016290144 PEPMASS=150.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-methionine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](N)C(O)=O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290144 SCANS=9513 52.704681 1177.969971 56.0504 152813.703125 56.054359 1901.880005 57.034439 1133.689941 61.008991 1710.47998 61.011539 99129.453125 62.982609 6921.439941 68.325668 1156.069946 74.024384 16024.040039 74.060806 22270.859375 75.027046 2128.169922 77.006508 1981.349976 77.969643 1320.369995 83.02668 1313.77002 84.045067 16136.019531 85.011421 1776.079956 85.029022 8361.570312 86.049561 4391.470215 86.097023 10791.139648 86.10067 1035.079956 87.026993 36667.058594 87.032372 1851.900024 91.02182 1137.579956 92.550034 1795.089966 92.555 1418.339966 102.055443 110835.320312 104.053307 369611.625 105.000847 5321.310059 105.037354 6325.279785 105.070457 1694.52002 106.950989 1291.630005 120.003342 19391.880859 122.073372 2011.609985 132.054642 4301.189941 133.031891 328055.65625 150.013763 15100.950195 150.058197 64473.121094 150.076508 1929.380005 150.092056 2714.73999 150.10437 41290.238281 150.127625 10606.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016290146 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tyrosine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccc(O)cc1)C(O)=O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290146 SCANS=9514 50.59296 941.869995 58.065868 2016.880005 60.62067 996.169983 61.984741 937.01001 75.167809 1021.960022 91.054962 8268.160156 92.55188 2274.709961 95.049553 3575.129883 103.9067 1233.560059 108.723717 1045.359985 117.500679 1106.819946 119.049561 15052.030273 123.044273 23231.689453 128.079163 1270.050049 136.052917 1217.209961 136.075745 55225.238281 136.086578 2076.560059 142.487885 1078.310059 147.044205 10911.030273 165.054642 27017.570312 175.966461 1166.52002 182.08078 3276.850098 182.093979 2160.389893 182.116943 2732.030029 182.190735 1556.170044 197.944855 1152.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016290148 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tyrosine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccc(O)cc1)C(O)=O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290148 SCANS=9515 56.0504 2477.669922 58.066132 2890.530029 60.540668 1171.040039 60.669392 1247.5 65.03949 1764.619995 68.794144 1175.369995 69.629242 1186.410034 77.039772 2325.350098 81.04525 10758.709961 82.053162 7640.72998 83.061089 38888.199219 83.066071 1901.829956 87.758499 1594.079956 91.050301 1621.280029 91.054817 136093.84375 92.548798 1375.560059 92.553436 3121.409912 93.045303 34885.710938 93.070503 3279.620117 93.68222 1369.900024 94.065819 3442.320068 95.044769 903.710022 95.049713 63733.941406 95.06073 13859.169922 99.27066 1542.680054 103.054604 6375.430176 107.049599 6827.100098 108.056099 14811.219727 108.081284 1643.839966 109.04007 4925.569824 109.064133 31081.960938 110.071663 270199.65625 111.055847 6039.529785 111.091873 2227.699951 118.065231 10633.610352 119.049423 266150.3125 120.664948 1468.089966 121.065071 12377.240234 121.07605 5996.970215 123.044289 388367.84375 136.042358 5921.5 136.050751 364751.84375 136.075714 960062.875 136.093094 3985.969971 136.097656 7372.049805 137.059692 5512.879883 138.102554 12777.379883 147.044052 170313.09375 147.810089 1488.640015 154.061142 44084.898438 159.013077 4468.919922 161.071335 1663.089966 164.045334 4297.160156 164.070206 1863.800049 164.665298 1452.030029 165.054626 431693.15625 182.056732 41525.890625 182.080383 29447.5 182.092651 131145.78125 182.138138 2342.149902 189.063828 1670.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016290150 PEPMASS=175.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-arginine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCNC(N)=N)C(O)=O INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290150 SCANS=9516 51.284382 1205.72998 51.34589 1432.01001 56.787579 1381.319946 58.06601 2293.689941 60.056519 257769.8125 70.055794 2226.320068 70.065933 808302.0 70.073799 5485.669922 71.049957 12022.290039 72.081581 38514.050781 86.097214 2565.76001 87.100632 2316.76001 88.076317 6222.060059 92.550751 3090.669922 97.076492 10281.769531 98.06041 9827.120117 103.12352 1948.109985 104.12661 3666.780029 110.763458 1410.189941 112.075706 2450.219971 112.087257 83511.15625 113.071472 11464.660156 114.102821 15308.129883 115.086906 16105.139648 116.070908 653974.5 116.087723 4513.200195 125.003593 1926.640015 129.102432 29426.75 130.086838 20248.869141 130.097488 320367.09375 130.106003 52882.789062 130.116852 2925.780029 133.097244 5758.589844 140.080902 4025.360107 141.065689 6335.930176 147.043579 1997.630005 152.014191 1615.420044 157.108475 50877.640625 158.092422 253717.828125 159.076828 3975.379883 174.969208 8372.099609 175.051117 2518.080078 175.087112 10460.820312 175.093353 5095.399902 175.118942 1264926.625 175.143997 9883.570312 175.149948 7368.089844 175.161591 10164.370117 184.858002 1766.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016290152 PEPMASS=197.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-arginine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCNC(N)=N)C(O)=O INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290152 SCANS=9517 54.748421 1074.02002 58.065948 1342.420044 59.409489 1073.969971 65.011963 1369.51001 65.242523 1018.570007 67.300179 1203.609985 77.648643 1060.650024 80.948517 2050.459961 82.03833 7236.919922 83.644012 1296.119995 86.634308 1343.180054 92.551277 4257.75 120.041901 3005.120117 120.115334 5165.100098 135.052872 2167.399902 137.068573 121976.023438 138.052582 165789.1875 138.103561 3934.469971 149.652115 1460.23999 150.961411 1368.449951 152.080017 2483.639893 155.079132 2077.5 156.026382 2837.030029 162.050156 2270.850098 162.063828 48350.371094 163.047653 5729.629883 179.057785 1963.930054 179.090317 380911.1875 180.07431 117661.132812 180.090652 1877.069946 197.074692 2018.73999 197.100967 134941.265625 197.128036 4687.790039 197.142456 2192.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290154 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-phenylalanine (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccccc1)C(O)=O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290154 SCANS=9518 56.587528 1150.719971 59.231781 881.48999 59.3078 1078.930054 65.996193 883.469971 68.588043 967.369995 72.19973 1167.560059 79.054893 1605.5 79.999039 964.099976 83.643669 1112.119995 92.552521 11920.19043 93.07045 6775.339844 93.216888 1103.119995 93.502708 1028.119995 103.048073 2134.560059 103.054657 30469.800781 107.049522 8975.700195 109.762154 1089.050049 120.081032 565819.75 120.099274 4032.889893 121.064789 1401.300049 131.04924 15501.290039 149.059952 7206.399902 166.086304 25134.650391 166.098984 2235.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016290156 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-phenylalanine (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1ccccc1)C(O)=O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=OHIbu_AminoAcids.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290156 SCANS=9519 51.023911 3866.820068 57.162861 2718.51001 65.039429 2608.77002 65.892639 2303.070068 77.039429 7651.990234 78.404747 3033.389893 78.409264 2388.669922 79.054878 26852.060547 79.755852 2387.969971 90.771202 2169.139893 91.05471 24333.810547 91.058693 2026.349976 91.100906 2417.22998 91.534882 2466.919922 92.551567 6385.169922 93.070473 62565.21875 95.049721 7406.069824 103.054672 353548.53125 105.044823 3034.679932 107.049568 110965.546875 107.056847 5236.220215 119.073502 6719.47998 120.04744 6209.120117 120.062866 35923.558594 120.081047 5925312.5 120.09906 34868.0 120.119797 5113.100098 121.065086 3112.590088 131.049225 180433.953125 131.05957 2439.409912 149.059891 68708.601562 149.068695 1499.300049 166.086258 244357.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016290158 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=L-tryptophan (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N PUBMED=OHIbu_AminoAcids.mzML:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290158 SCANS=9520 56.050331 2542.320068 62.02462 2709.370117 70.029694 7618.669922 71.01342 5008.410156 72.081383 2546.340088 74.024429 35746.449219 74.060982 4317.439941 77.710327 1943.300049 84.045303 4997.890137 87.056038 9263.94043 88.039932 49273.910156 89.023933 5199.97998 89.039467 4282.930176 90.055611 4273.680176 91.054832 18060.550781 92.550301 4364.209961 98.060341 6313.569824 99.008308 11283.150391 102.055527 2954.98999 110.240082 2545.419922 114.018898 9962.0 115.054604 49510.839844 116.049789 3598.909912 116.06356 3860.409912 116.070877 123135.023438 117.057999 24878.689453 117.070358 57593.480469 118.065407 905447.75 128.049347 3936.189941 130.065247 83479.046875 132.029343 7405.569824 132.080872 288383.59375 140.048447 2785.090088 142.049667 15597.370117 142.065216 104275.65625 143.064423 3528.610107 143.072983 156662.1875 144.044662 22250.300781 144.057205 2774.590088 144.080826 607949.75 145.064468 15229.490234 146.035599 18813.800781 146.060043 2798246.5 146.083939 19545.650391 146.090637 5964.419922 155.060181 9262.070312 159.040497 3293.669922 159.076859 33568.410156 159.091537 345997.0625 160.060349 174361.5 160.075424 58104.660156 160.087509 1599.209961 163.074982 4049.699951 170.059952 243541.671875 188.034927 23156.830078 188.070557 3689683.75 188.098419 29493.970703 188.105423 27582.900391 188.115585 10032.870117 188.135941 3868.620117 205.08226 5453.029785 205.097244 69434.859375 205.133575 6935.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016290160 PEPMASS=395.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_4-trifluoromethyl-benzoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)c2ccc(C(F)(F)F)cc2)C(C)C)cc1 INCHI=InChI=1S/C21H21F3O4/c1-12(2)18(15-6-4-14(5-7-15)13(3)19(25)26)28-20(27)16-8-10-17(11-9-16)21(22,23)24/h4-13,18H,1-3H3,(H,25,26) INCHIAUX=INJGOEMCRJXURQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:2334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290160 SCANS=9521 61.771389 1229.430054 66.01432 1374.109985 92.549744 9192.570312 104.936234 1741.319946 105.071083 1385.319946 113.75251 2313.25 124.302544 1683.300049 134.072739 2288.689941 148.928207 1651.310059 154.602875 1679.800049 173.021103 44003.980469 173.03537 2855.080078 177.127228 3373.570068 187.112305 2796.360107 191.031815 14604.799805 237.4664 1611.030029 244.491318 1629.630005 245.114868 16722.449219 261.037018 5936.540039 261.503571 1556.310059 320.19809 1770.949951 336.480835 1494.800049 377.137177 9196.150391 395.092255 1766.420044 395.146576 75351.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016290162 PEPMASS=425.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_indole-3-butyric-acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CCCc2c[nH]c3ccccc23)C(C)C)cc1 INCHI=InChI=1S/C25H29NO4/c1-16(2)24(19-13-11-18(12-14-19)17(3)25(28)29)30-23(27)10-6-7-20-15-26-22-9-5-4-8-21(20)22/h4-5,8-9,11-17,24,26H,6-7,10H2,1-3H3,(H,28,29) INCHIAUX=TZOWXPLIKHHCBV-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:3044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290162 SCANS=9522 54.374691 1725.459961 55.054859 2135.23999 58.330471 1452.130005 60.42326 1576.459961 65.407837 1566.849976 80.701263 1560.079956 84.08136 1868.930054 91.054787 6842.859863 92.552933 9562.0 105.070129 4567.0 107.04953 45718.019531 107.724442 1855.109985 115.054718 1882.319946 117.061958 3593.379883 117.070061 34100.851562 119.085876 21570.099609 128.071625 1654.099976 129.070435 1923.310059 129.091232 3210.340088 130.065216 6745.569824 131.085724 9369.94043 134.096527 2110.199951 135.08049 2952.050049 135.100082 1894.140015 144.080902 3412.699951 147.058395 1778.680054 147.0793 2219.639893 152.061691 1728.76001 152.106918 7894.72998 158.096176 3307.969971 159.116898 144853.90625 159.126938 2517.040039 161.13266 8850.009766 163.075348 214156.453125 168.080078 4824.290039 177.06871 1867.670044 177.091095 27193.919922 178.077606 15131.679688 179.085342 17811.470703 181.064697 2019.359985 183.060532 5775.080078 184.068176 8397.969727 186.091324 60477.398438 197.076691 3613.23999 199.055527 1958.560059 199.073166 3072.800049 199.091782 69108.046875 200.094894 2449.810059 202.086807 3420.120117 204.102005 39732.398438 205.12236 330499.875 211.075211 2455.610107 239.070023 4204.529785 322.957092 4190.609863 343.133026 2448.02002 350.950287 11883.959961 365.973999 23828.660156 366.979065 2640.330078 408.188171 5676.879883 431.691132 2360.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016290164 PEPMASS=456.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)C(C)C)cc1 INCHI=InChI=1S/C24H35NO6/c1-15(2)20(18-11-9-17(10-12-18)16(3)21(26)27)30-22(28)19-8-7-13-25(14-19)23(29)31-24(4,5)6/h9-12,15-16,19-20H,7-8,13-14H2,1-6H3,(H,26,27) INCHIAUX=SJBCJGFEKLLUGP-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290164 SCANS=9523 55.054989 1420.359985 63.84407 1384.859985 69.070518 3462.689941 69.468643 1398.790039 70.631706 1338.569946 84.718903 1702.26001 91.054764 2023.790039 92.551651 9510.889648 95.085587 2252.310059 107.049591 9380.150391 108.796638 1507.790039 109.101402 2097.48999 115.075432 6251.350098 117.069977 14145.889648 119.0858 5042.379883 121.065086 15771.700195 129.102097 1713.449951 131.085464 2842.550049 135.044159 5312.540039 145.345779 1716.290039 149.023376 12449.700195 152.068176 25501.519531 159.116837 41659.199219 161.131683 3707.47998 162.209244 1874.72998 163.075089 28209.080078 177.091064 3887.959961 196.05806 58988.660156 199.056305 2204.76001 205.104538 1536.719971 205.122162 36888.839844 231.895676 1728.709961 252.120987 3356.100098 356.1828 10632.44043 365.975311 2270.780029 400.173126 81105.320312 439.150024 2116.090088 456.235992 17959.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016290166 PEPMASS=451.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)C(C)C)cc1 INCHI=InChI=1S/C24H35NO6/c1-15(2)20(18-11-9-17(10-12-18)16(3)21(26)27)30-22(28)19-8-7-13-25(14-19)23(29)31-24(4,5)6/h9-12,15-16,19-20H,7-8,13-14H2,1-6H3,(H,26,27) INCHIAUX=SJBCJGFEKLLUGP-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:3057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290166 SCANS=9524 51.2799 3156.659912 52.422451 2022.790039 55.055191 6892.490234 55.54369 2078.439941 56.050339 4168.509766 57.070629 2273.72998 59.103981 2054.419922 61.363171 2149.939941 67.055267 2734.800049 76.040253 13330.580078 79.054947 8973.969727 79.573677 2692.51001 81.070572 21642.130859 84.081459 76969.898438 91.054764 23537.259766 92.550453 18358.839844 95.049538 2465.449951 105.070442 19743.039062 107.049561 172426.109375 109.065063 2952.22998 112.076103 9574.120117 115.054466 3283.47998 117.070213 100342.34375 118.078003 3355.72998 119.085793 63334.269531 119.092491 1858.48999 121.064713 3907.27002 123.39164 2685.320068 128.070786 400145.96875 129.070282 2931.139893 130.077148 5269.319824 130.086349 67830.296875 131.085358 30594.5 134.096573 13910.790039 135.080261 5705.609863 142.041641 2823.26001 145.064774 3447.320068 147.080521 10653.44043 154.122635 4344.399902 156.065201 27231.580078 159.116898 524263.6875 163.075333 822459.875 165.054962 21378.939453 171.14801 3349.129883 174.044449 13845.339844 174.076126 2041189.5 174.107315 13041.990234 176.079758 3181.669922 177.091049 89718.429688 182.081558 4437.910156 185.075897 4071.429932 199.05542 9822.650391 205.122345 1440605.0 205.161865 10292.179688 245.114517 4170.680176 246.116608 3340.629883 247.120148 3702.090088 251.088455 13383.94043 261.184784 4520.049805 297.409027 2913.310059 308.14975 11865.209961 315.966034 3059.449951 334.2005 15602.259766 423.154449 9420.769531 433.140167 5904.810059 451.236603 7094.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016290168 PEPMASS=378.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_quinaldic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)c2ccc3ccccc3n2)C(C)C)cc1 INCHI=InChI=1S/C23H23NO4/c1-14(2)21(18-10-8-16(9-11-18)15(3)22(25)26)28-23(27)20-13-12-17-6-4-5-7-19(17)24-20/h4-15,21H,1-3H3,(H,25,26) INCHIAUX=WKBGXRJWKMZONO-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:2987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290168 SCANS=9525 55.05299 2477.26001 55.055229 11690.410156 56.014042 3236.969971 58.0 2538.820068 58.066029 59293.179688 65.039757 3227.219971 65.543808 5137.629883 71.050011 31949.539062 73.065536 13877.599609 77.039307 3788.27002 79.054939 9024.55957 81.273521 2774.5 84.044647 4090.610107 84.07711 3957.330078 84.081551 52477.050781 86.097076 131012.078125 91.05481 78220.34375 92.549347 3816.320068 92.554192 5463.089844 93.070374 4338.47998 97.145508 2764.169922 98.579613 2845.860107 100.112747 22155.910156 103.054581 6119.640137 103.123413 35097.570312 105.070297 230157.484375 107.049553 366018.09375 107.08593 6752.359863 115.05471 12602.530273 116.103172 2724.719971 117.070183 253204.6875 118.077744 10723.259766 119.085777 155031.703125 119.094528 4569.259766 121.064941 11907.879883 124.319237 3367.600098 128.049606 36613.0 129.070221 10184.269531 129.082352 10564.570312 129.102386 1722755.5 129.122101 12039.889648 129.12796 4536.080078 130.07753 4176.910156 131.085587 66463.3125 133.064941 19693.330078 133.073624 3333.570068 133.101242 11579.490234 134.072449 72460.507812 134.095535 7410.77002 135.044632 4657.109863 135.080429 86978.96875 144.093307 6764.040039 145.064896 24078.480469 145.102921 3554.72998 145.645782 2918.800049 146.060043 531800.6875 146.096893 4047.659912 147.069168 4204.149902 147.079681 13951.969727 156.149567 53583.878906 159.081497 4781.410156 159.116837 829188.4375 160.120743 8529.980469 161.132462 43132.609375 162.091171 40621.910156 163.075287 1172874.0 163.103363 7888.839844 174.014557 16890.490234 174.054993 888795.5 174.144699 4161.189941 174.160034 118217.40625 177.056 3893.090088 177.075409 6155.040039 177.091827 129161.09375 177.127335 946572.625 178.122498 56973.671875 181.416992 3041.629883 187.111755 138762.9375 188.143158 3241.77002 190.122406 20448.429688 199.091949 5683.310059 200.095993 7033.879883 204.102417 6834.370117 205.122299 1003849.875 206.154648 4169.109863 218.118011 7020.060059 219.124969 9154.419922 222.112427 3572.189941 223.11528 6279.25 232.169479 127117.5625 244.169479 73223.367188 246.185104 10663.219727 250.179977 231263.140625 250.206741 6435.310059 250.729721 3656.699951 262.121918 13762.400391 262.135651 6841.72998 262.180023 1914687.75 262.237305 14516.230469 289.227539 26016.630859 307.237823 1219687.75 333.217377 45344.050781 378.274902 294067.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290170 PEPMASS=400.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_quinaldic-acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)c2ccc3ccccc3n2)C(C)C)cc1 INCHI=InChI=1S/C23H23NO4/c1-14(2)21(18-10-8-16(9-11-18)15(3)22(25)26)28-23(27)20-13-12-17-6-4-5-7-19(17)24-20/h4-15,21H,1-3H3,(H,25,26) INCHIAUX=WKBGXRJWKMZONO-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:2989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290170 SCANS=9526 50.961021 1266.550049 59.577099 1378.430054 74.247398 1734.069946 75.657837 1508.189941 84.08139 3444.879883 86.060768 1778.25 86.096741 2704.110107 92.55101 3039.129883 95.08593 1884.26001 95.180412 1701.079956 99.036087 1645.780029 100.07618 8111.100098 105.070107 1808.930054 107.049553 6057.529785 112.07605 3197.899902 114.0923 1803.339966 117.069962 4832.319824 125.01545 2091.100098 129.102295 25585.769531 133.065598 1756.099976 135.116669 1574.420044 147.822189 1526.48999 152.047241 12254.730469 153.010147 14139.589844 154.013611 8095.370117 156.149536 2384.01001 159.116943 17894.490234 163.075272 15587.05957 172.016129 3268.23999 179.086304 3504.330078 184.066956 1603.719971 196.037003 380162.625 199.056793 8112.850098 199.091629 34063.480469 205.122498 11145.490234 214.047455 2427.790039 227.104095 4186.569824 272.141296 2497.850098 284.144348 40263.121094 329.201294 22444.740234 365.231598 2795.820068 383.085052 3032.590088 400.151489 12001.150391 400.240997 4544.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016290172 PEPMASS=204.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=indole-3-butyric-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(=O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290172 SCANS=9527 55.01878 59624.140625 57.212379 3048.419922 68.354668 3494.100098 69.034279 11607.169922 73.013763 3035.469971 73.029243 8098.660156 73.927597 3423.129883 87.044678 12941.780273 91.054863 4767.47998 92.550919 20439.609375 92.567673 4929.529785 94.268219 4133.72998 103.054916 3912.560059 109.477402 3727.23999 115.054893 6046.470215 117.057632 144361.6875 117.069946 29083.369141 118.065323 60479.789062 120.629623 3449.649902 129.102081 6707.370117 130.057831 24036.199219 130.065262 1348361.0 130.085403 8371.879883 131.068542 261230.65625 131.085052 7169.439941 132.080841 29549.099609 141.070038 10665.929688 143.072983 126425.226562 144.043854 7824.430176 144.057419 5716.970215 144.080887 938111.125 144.838745 5370.52002 145.083878 5001.959961 155.06073 5875.600098 156.080887 9136.780273 157.088226 10722.339844 158.0867 12144.929688 158.096451 569907.375 159.117111 10920.459961 163.046326 4681.930176 167.072876 111940.382812 168.080795 912053.125 184.075531 8783.820312 186.017654 6977.950195 186.0569 32429.289062 186.06456 34234.789062 186.091354 5267767.5 186.126526 31017.859375 204.064301 9121.330078 204.06871 9571.080078 204.101929 851773.0 204.141006 6334.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016290174 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=quinaldic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(=O)c1ccc2ccccc2n1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290174 SCANS=9528 51.024029 74771.046875 55.72644 76365.140625 58.066078 200553.21875 58.282242 59199.53125 62.002892 66957.953125 62.614311 76625.523438 63.18153 65725.851562 63.648918 61135.109375 72.90007 75335.53125 77.039467 124571.773438 86.097221 440083.875 90.249748 77637.40625 92.548668 167256.21875 92.554581 157948.796875 101.039719 145367.984375 103.123451 874196.75 128.049652 13685650.0 129.04483 222156.765625 129.057861 147889.796875 129.102417 14530216.0 132.617676 83129.546875 143.619812 89937.46875 146.009872 87086.648438 146.015335 118092.40625 146.036194 788243.0625 146.04129 860889.5625 146.060104 152374896.0 146.0793 729199.6875 146.084579 1130806.375 146.091187 347569.25 146.097214 204502.375 147.065109 82013.09375 148.064362 279346.625 154.162704 86835.976562 166.839172 72526.15625 170.769516 78661.882812 174.024368 480775.4375 174.055054 76408344.0 174.079254 276675.5 174.086746 545945.25 174.160049 1697178.75 174.172546 44955.929688 176.059448 136752.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016290176 PEPMASS=230.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C1CN(C(OC(C)(C)C)=O)CCC1)O INCHI=InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14) INCHIAUX=NXILIHONWRXHFA-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:1360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290176 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290176 SCANS=9529 55.055351 20925.529297 56.05043 138867.0625 57.070789 35694.160156 57.499729 9706.370117 61.60651 8716.910156 67.054993 59696.390625 69.070961 9823.610352 69.880653 10278.599609 72.937973 25470.490234 76.636978 10288.44043 82.065826 25436.390625 84.081429 2437777.5 84.63385 9196.969727 85.06517 12618.740234 92.026169 76433.546875 92.550697 22835.359375 92.555733 10334.820312 94.065689 73153.523438 110.060677 32825.121094 112.076042 69567.117188 114.055199 12411.089844 128.04541 18876.179688 128.051147 61437.171875 128.055008 55926.21875 128.07074 8193642.5 128.086624 38860.460938 128.0905 57262.820312 137.967651 7086.310059 137.976181 566849.3125 138.055176 13106.740234 155.986771 959997.875 156.065308 646542.9375 164.964554 10618.769531 167.81311 11313.230469 174.018341 17094.419922 174.044647 117169.523438 174.051865 98819.0 174.076065 16929972.0 174.10112 77696.289062 174.107651 99580.84375 174.134903 12300.459961 174.14151 13844.370117 175.081192 10601.160156 176.080368 27143.650391 182.972809 13717.209961 229.955048 36969.03125 230.00235 4857555.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290179 PEPMASS=252.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C1CN(C(OC(C)(C)C)=O)CCC1)O INCHI=InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14) INCHIAUX=NXILIHONWRXHFA-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290179 SCANS=9530 61.932098 29540.689453 68.361397 40531.109375 79.053413 35014.71875 92.552567 113272.101562 93.338432 37514.609375 98.670624 39091.640625 101.710274 34512.929688 103.195168 42273.910156 104.246803 33201.398438 105.131416 35984.96875 134.057663 80119.578125 149.425842 38222.039062 152.055328 57220.421875 152.068207 3227565.25 161.730896 38815.0 167.275833 41627.390625 196.021057 183096.78125 196.05806 25387374.0 196.088028 85366.820312 196.095581 176464.828125 196.106567 76622.976562 207.99472 58916.320312 214.069183 111843.65625 251.984573 54236.121094 252.120468 4292752.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290181 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,5-dimethoxybenzoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)C1=CC(OC)=CC=C1OC INCHI=InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11) INCHIAUX=NYJBTJMNTNCTCP-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290181 SCANS=9531 51.022011 44497.070312 51.024029 108481.757812 53.039539 680679.0 64.031914 46756.570312 65.039467 90136.34375 66.047394 44179.960938 68.026459 152035.28125 72.904716 49981.460938 75.54184 57391.238281 77.039124 528895.375 78.047157 46262.589844 79.01825 434985.875 79.054962 2234232.75 79.058456 30621.900391 81.034103 146803.4375 81.070648 779002.8125 91.054863 180361.96875 92.026207 1688783.25 92.549629 122855.890625 92.555527 109048.476562 93.033997 241822.875 93.74131 50230.230469 94.035927 114138.101562 94.041847 2060001.625 95.04969 5455433.0 95.054573 68653.960938 98.936867 54422.890625 105.033997 1029879.3125 105.045013 1317966.375 107.0131 1281463.625 107.049583 802782.625 109.065193 6000303.5 122.036469 12024638.0 122.054771 92327.226562 124.051697 76622.132812 125.059883 10388007.0 125.078987 85532.4375 135.007355 67144.1875 135.044083 478442.59375 135.055222 5379015.5 137.059647 963192.5625 150.022141 33057.878906 150.031219 1678427.125 153.018356 243398.40625 164.994797 142426.796875 164.99913 122887.476562 165.009018 165805.125 165.017105 392272.59375 165.025452 958257.125 165.031952 831855.1875 165.054657 181674320.0 165.077469 1065294.5 165.083664 1327396.0 165.091965 464399.59375 165.100708 254226.484375 165.107742 197977.046875 165.118042 68139.046875 165.123749 74035.773438 168.041611 9513770.0 183.064911 206029.375 184.791794 66999.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016290183 PEPMASS=200.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2,5-dimethoxybenzoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)C1=CC(OC)=CC=C1OC INCHI=InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11) INCHIAUX=NYJBTJMNTNCTCP-UHFFFAOYSA-N PUBMED=OH_IBU_New_COOH.mzML:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290183 SCANS=9532 51.023991 6045.660156 51.338551 6586.259766 53.003391 14926.080078 53.03949 45491.710938 63.024059 17170.980469 65.03933 6711.640137 68.02639 8496.360352 71.759117 5524.080078 74.985229 5690.870117 76.031723 9289.790039 77.038857 37418.429688 79.018143 50599.078125 79.054962 206921.65625 81.034264 8684.169922 81.070702 84488.109375 91.055008 11782.219727 92.026123 112827.546875 92.550949 14343.269531 93.033813 14066.179688 94.036003 10063.849609 94.041847 210736.203125 95.04969 424536.25 95.054558 4467.799805 96.021378 6321.330078 105.033943 106736.257812 105.045036 111801.070312 107.012733 97196.226562 107.019012 7782.22998 107.049522 67014.0 109.065224 709734.8125 111.044777 8913.94043 112.317207 7472.859863 122.036461 926698.5625 124.051567 9218.400391 125.059868 1023135.3125 134.035828 10112.009766 135.007339 9012.330078 135.044479 39179.109375 135.055267 601511.9375 137.059555 95024.132812 150.031128 130670.359375 153.018753 12985.30957 163.038025 8930.05957 164.030258 9901.990234 164.993271 24060.330078 164.999908 18617.070312 165.009048 40506.820312 165.025299 219710.640625 165.032028 143065.875 165.054672 34110836.0 165.083603 189732.59375 165.092285 80380.90625 165.108276 30444.759766 165.337418 10382.950195 168.04158 909524.25 172.076645 9978.070312 183.065186 1473078.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290185 PEPMASS=370.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(26)18-11-9-16(10-12-18)15(3)22(27)23-19(13-20(24)25)17-7-5-4-6-8-17/h4-12,14-15,19,21,26H,13H2,1-3H3,(H,23,27)(H,24,25) INCHIAUX=MMJBATUMJXSQIT-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290185 SCANS=9533 50.383572 1377.540039 51.243542 1482.459961 54.666401 1654.439941 58.06601 2411.780029 63.977749 1452.73999 73.036774 1558.400024 79.054932 2542.540039 84.081421 2042.410034 86.097038 4546.459961 91.05455 3088.52002 92.551292 14641.070312 98.096657 5488.660156 104.810303 1734.25 105.070129 5308.419922 106.065567 25119.310547 107.049606 22663.150391 117.070259 10141.769531 119.085953 4050.469971 120.078644 38818.589844 123.09211 2122.580078 125.37812 1896.800049 129.041153 2294.169922 129.102371 56483.78125 130.10611 16432.769531 131.0495 10296.349609 131.085358 3215.540039 134.07283 4001.040039 143.056717 5289.609863 148.074875 3098.879883 149.059753 6489.569824 150.090881 2647.040039 159.116852 78227.40625 159.127365 1181.650024 165.038162 43481.460938 166.042908 11557.269531 166.084641 9864.589844 174.159912 3423.73999 176.10759 2166.120117 177.127502 5782.990234 187.111603 2458.600098 192.063446 2704.840088 195.090729 3589.889893 196.075684 59825.679688 196.093338 2778.070068 197.079178 77911.5 204.138275 46075.199219 226.12001 4226.080078 242.136261 2943.959961 244.130646 236621.859375 245.063049 4300.27002 245.114716 696971.0 253.133224 10596.160156 254.136566 30810.359375 254.247391 6562.879883 263.124603 2367.969971 292.168365 6992.410156 298.190582 3847.300049 299.194855 21880.289062 299.304474 11419.530273 337.903229 2200.219971 352.152679 1955.030029 352.187683 11919.799805 352.320221 15840.730469 370.158508 42488.980469 370.198547 829892.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290187 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(26)18-11-9-16(10-12-18)15(3)22(27)23-19(13-20(24)25)17-7-5-4-6-8-17/h4-12,14-15,19,21,26H,13H2,1-3H3,(H,23,27)(H,24,25) INCHIAUX=MMJBATUMJXSQIT-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290187 SCANS=9534 58.065689 1903.790039 65.039528 1978.819946 65.841331 1615.719971 67.169189 1715.27002 72.041443 3267.030029 72.045174 41028.699219 79.970657 1677.0 86.097137 2830.070068 92.549942 7653.459961 94.154762 2060.810059 99.024712 1716.150024 105.070396 8737.69043 106.065552 3261.73999 111.044037 4158.609863 114.092018 2455.02002 117.070122 10079.509766 121.028641 630055.6875 129.102249 21721.890625 130.105911 7912.919922 134.072495 2743.73999 159.116974 31433.0 166.057327 10314.139648 166.063095 8646.790039 166.086288 1283385.0 166.109619 6562.549805 166.115463 8044.669922 174.159424 1754.030029 177.127365 6913.540039 196.075699 24814.509766 197.079132 42137.96875 244.130432 7166.279785 245.114716 26943.029297 253.13382 5932.660156 254.136917 16699.179688 254.248245 2563.300049 258.715057 2106.840088 299.194275 14361.490234 299.304352 3238.48999 352.190491 308038.53125 352.319458 5755.790039 370.197571 28475.669922 370.234161 2558.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016290189 PEPMASS=370.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(26)18-11-9-16(10-12-18)15(3)22(27)23-19(13-20(24)25)17-7-5-4-6-8-17/h4-12,14-15,19,21,26H,13H2,1-3H3,(H,23,27)(H,24,25) INCHIAUX=MMJBATUMJXSQIT-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290189 SCANS=9535 52.774429 1280.77002 53.235241 1422.530029 55.055119 3272.409912 58.065849 2802.100098 71.049789 1747.469971 72.081482 1904.910034 79.055038 8186.649902 84.081467 2804.939941 86.096977 5748.669922 90.92128 2003.280029 91.054733 6221.470215 92.549713 8180.930176 97.900993 1790.609985 103.05468 5495.990234 103.123421 2505.27002 105.070374 21108.199219 106.05825 1699.569946 106.065582 58360.089844 106.071007 1069.98999 107.049629 73520.6875 107.056923 3277.080078 113.560593 1616.640015 117.070396 26232.939453 119.085739 6074.620117 120.045174 2692.590088 123.091682 2986.159912 126.70121 1669.819946 129.102432 66751.34375 130.098633 1974.290039 130.106125 23923.949219 131.049301 33895.390625 131.08551 4666.220215 134.072662 11123.469727 144.093445 1692.380005 148.075562 7158.069824 149.059677 18016.539062 150.091431 10283.620117 159.116928 201693.765625 162.091354 7632.600098 166.086411 20537.380859 177.12735 33108.390625 180.102036 3263.949951 187.112534 4341.25 190.304367 1767.540039 196.075882 64504.460938 196.094055 3917.97998 197.079346 105918.273438 204.138397 153116.90625 242.135727 2940.330078 253.133453 14902.519531 254.136597 39309.289062 254.246536 2025.040039 292.169373 18454.929688 298.188385 3860.76001 299.194489 28020.900391 302.136139 2841.469971 309.285461 1642.709961 330.491028 1852.290039 334.179657 7528.140137 352.18869 2327.830078 352.321716 1708.01001 370.231018 5304.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016290191 PEPMASS=348.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1(C(=O)O)CCCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(22)16-9-7-15(8-10-16)14(3)18(23)21-20(19(24)25)11-5-4-6-12-20/h7-10,13-14,17,22H,4-6,11-12H2,1-3H3,(H,21,23)(H,24,25) INCHIAUX=YRHPMHNALKBKHL-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:2896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290191 SCANS=9536 55.055328 3384.26001 56.050442 1389.699951 66.417633 1338.420044 66.71138 1514.310059 71.050056 9340.320312 79.055092 1964.97998 81.070663 8806.799805 90.97757 2299.780029 91.054718 10949.139648 91.247803 1607.640015 92.551018 14496.419922 98.096977 395453.71875 105.070343 49282.53125 107.049583 5121.109863 107.085777 3189.360107 108.294609 1515.859985 109.076202 2661.879883 115.053703 1888.119995 117.070267 30566.099609 119.086014 5949.259766 121.526573 1586.910034 124.34581 1624.560059 127.07563 3082.290039 130.077713 2834.76001 130.427689 1455.060059 131.085648 7285.609863 133.101166 2491.929932 134.072586 35758.960938 135.080521 7842.830078 144.10202 200131.59375 159.116882 325385.75 161.132309 2669.949951 177.127411 155180.453125 284.200836 83898.960938 302.210968 2600.209961 312.194977 5281.450195 330.205811 25534.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016290193 PEPMASS=348.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1(C(=O)O)CCCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(22)16-9-7-15(8-10-16)14(3)18(23)21-20(19(24)25)11-5-4-6-12-20/h7-10,13-14,17,22H,4-6,11-12H2,1-3H3,(H,21,23)(H,24,25) INCHIAUX=YRHPMHNALKBKHL-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290193 SCANS=9537 55.055 35887.660156 56.05043 18414.599609 71.049927 100936.640625 79.05481 46673.390625 81.070541 119200.101562 91.054878 152263.546875 92.550011 12817.209961 93.070297 17839.109375 98.083878 30364.039062 98.096977 5574942.5 98.107117 25457.509766 98.110321 46090.058594 105.060081 10114.490234 105.070351 632175.625 106.416969 6242.22998 107.049553 53374.699219 107.086037 19434.929688 109.065163 18027.509766 115.054649 18446.919922 117.070213 445541.9375 119.085808 88450.59375 121.065117 21277.449219 121.309792 6430.859863 127.075661 37069.628906 129.040695 26662.029297 130.077423 17163.359375 131.085709 109590.898438 133.064819 21826.269531 133.101181 24364.460938 134.072723 542799.125 134.777649 7449.799805 135.080536 102196.976562 142.086731 38270.609375 142.099777 6901.669922 143.056381 41528.128906 144.102005 2998445.0 144.120102 7968.870117 144.125671 26315.330078 157.10141 8960.540039 159.089813 28908.699219 159.116898 4357237.5 159.137878 15837.320312 159.144379 33342.871094 161.133026 37226.261719 177.127411 2308931.5 187.903564 7280.0 223.508331 7765.830078 240.549744 7816.529785 270.731567 7700.0 284.200836 1181173.125 302.21225 61299.828125 312.195679 91020.34375 330.206116 300504.09375 330.245789 16081.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016290195 PEPMASS=370.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC1(C(=O)O)CCCCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(22)16-9-7-15(8-10-16)14(3)18(23)21-20(19(24)25)11-5-4-6-12-20/h7-10,13-14,17,22H,4-6,11-12H2,1-3H3,(H,21,23)(H,24,25) INCHIAUX=YRHPMHNALKBKHL-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290195 SCANS=9538 50.383572 1377.540039 51.243542 1482.459961 54.666401 1654.439941 58.06601 2411.780029 63.977749 1452.73999 73.036774 1558.400024 79.054932 2542.540039 84.081421 2042.410034 86.097038 4546.459961 91.05455 3088.52002 92.551292 14641.070312 98.096657 5488.660156 104.810303 1734.25 105.070129 5308.419922 106.065567 25119.310547 107.049606 22663.150391 117.070259 10141.769531 119.085953 4050.469971 120.078644 38818.589844 123.09211 2122.580078 125.37812 1896.800049 129.041153 2294.169922 129.102371 56483.78125 130.10611 16432.769531 131.0495 10296.349609 131.085358 3215.540039 134.07283 4001.040039 143.056717 5289.609863 148.074875 3098.879883 149.059753 6489.569824 150.090881 2647.040039 159.116852 78227.40625 159.127365 1181.650024 165.038162 43481.460938 166.042908 11557.269531 166.084641 9864.589844 174.159912 3423.73999 176.10759 2166.120117 177.127502 5782.990234 187.111603 2458.600098 192.063446 2704.840088 195.090729 3589.889893 196.075684 59825.679688 196.093338 2778.070068 197.079178 77911.5 204.138275 46075.199219 226.12001 4226.080078 242.136261 2943.959961 244.130646 236621.859375 245.063049 4300.27002 245.114716 696971.0 253.133224 10596.160156 254.136566 30810.359375 254.247391 6562.879883 263.124603 2367.969971 292.168365 6992.410156 298.190582 3847.300049 299.194855 21880.289062 299.304474 11419.530273 337.903229 2200.219971 352.152679 1955.030029 352.187683 11919.799805 352.320221 15840.730469 370.158508 42488.980469 370.198547 829892.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290197 PEPMASS=348.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)C2(N)CCCCC2)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(25-19(24)20(21)11-5-4-6-12-20)16-9-7-15(8-10-16)14(3)18(22)23/h7-10,13-14,17H,4-6,11-12,21H2,1-3H3,(H,22,23) INCHIAUX=XJMOCZUFQNPVPW-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:2896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290197 SCANS=9539 55.055328 3384.26001 56.050442 1389.699951 66.417633 1338.420044 66.71138 1514.310059 71.050056 9340.320312 79.055092 1964.97998 81.070663 8806.799805 90.97757 2299.780029 91.054718 10949.139648 91.247803 1607.640015 92.551018 14496.419922 98.096977 395453.71875 105.070343 49282.53125 107.049583 5121.109863 107.085777 3189.360107 108.294609 1515.859985 109.076202 2661.879883 115.053703 1888.119995 117.070267 30566.099609 119.086014 5949.259766 121.526573 1586.910034 124.34581 1624.560059 127.07563 3082.290039 130.077713 2834.76001 130.427689 1455.060059 131.085648 7285.609863 133.101166 2491.929932 134.072586 35758.960938 135.080521 7842.830078 144.10202 200131.59375 159.116882 325385.75 161.132309 2669.949951 177.127411 155180.453125 284.200836 83898.960938 302.210968 2600.209961 312.194977 5281.450195 330.205811 25534.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016290199 PEPMASS=348.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)C2(N)CCCCC2)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(25-19(24)20(21)11-5-4-6-12-20)16-9-7-15(8-10-16)14(3)18(22)23/h7-10,13-14,17H,4-6,11-12,21H2,1-3H3,(H,22,23) INCHIAUX=XJMOCZUFQNPVPW-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290199 SCANS=9540 55.055 35887.660156 56.05043 18414.599609 71.049927 100936.640625 79.05481 46673.390625 81.070541 119200.101562 91.054878 152263.546875 92.550011 12817.209961 93.070297 17839.109375 98.083878 30364.039062 98.096977 5574942.5 98.107117 25457.509766 98.110321 46090.058594 105.060081 10114.490234 105.070351 632175.625 106.416969 6242.22998 107.049553 53374.699219 107.086037 19434.929688 109.065163 18027.509766 115.054649 18446.919922 117.070213 445541.9375 119.085808 88450.59375 121.065117 21277.449219 121.309792 6430.859863 127.075661 37069.628906 129.040695 26662.029297 130.077423 17163.359375 131.085709 109590.898438 133.064819 21826.269531 133.101181 24364.460938 134.072723 542799.125 134.777649 7449.799805 135.080536 102196.976562 142.086731 38270.609375 142.099777 6901.669922 143.056381 41528.128906 144.102005 2998445.0 144.120102 7968.870117 144.125671 26315.330078 157.10141 8960.540039 159.089813 28908.699219 159.116898 4357237.5 159.137878 15837.320312 159.144379 33342.871094 161.133026 37226.261719 177.127411 2308931.5 187.903564 7280.0 223.508331 7765.830078 240.549744 7816.529785 270.731567 7700.0 284.200836 1181173.125 302.21225 61299.828125 312.195679 91020.34375 330.206116 300504.09375 330.245789 16081.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016290201 PEPMASS=370.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-Aminocyclohexanecarboxylic acid (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)C2(N)CCCCC2)C(C)C)cc1 INCHI=InChI=1S/C20H29NO4/c1-13(2)17(25-19(24)20(21)11-5-4-6-12-20)16-9-7-15(8-10-16)14(3)18(22)23/h7-10,13-14,17H,4-6,11-12,21H2,1-3H3,(H,22,23) INCHIAUX=XJMOCZUFQNPVPW-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290201 SCANS=9541 50.383572 1377.540039 51.243542 1482.459961 54.666401 1654.439941 58.06601 2411.780029 63.977749 1452.73999 73.036774 1558.400024 79.054932 2542.540039 84.081421 2042.410034 86.097038 4546.459961 91.05455 3088.52002 92.551292 14641.070312 98.096657 5488.660156 104.810303 1734.25 105.070129 5308.419922 106.065567 25119.310547 107.049606 22663.150391 117.070259 10141.769531 119.085953 4050.469971 120.078644 38818.589844 123.09211 2122.580078 125.37812 1896.800049 129.041153 2294.169922 129.102371 56483.78125 130.10611 16432.769531 131.0495 10296.349609 131.085358 3215.540039 134.07283 4001.040039 143.056717 5289.609863 148.074875 3098.879883 149.059753 6489.569824 150.090881 2647.040039 159.116852 78227.40625 159.127365 1181.650024 165.038162 43481.460938 166.042908 11557.269531 166.084641 9864.589844 174.159912 3423.73999 176.10759 2166.120117 177.127502 5782.990234 187.111603 2458.600098 192.063446 2704.840088 195.090729 3589.889893 196.075684 59825.679688 196.093338 2778.070068 197.079178 77911.5 204.138275 46075.199219 226.12001 4226.080078 242.136261 2943.959961 244.130646 236621.859375 245.063049 4300.27002 245.114716 696971.0 253.133224 10596.160156 254.136566 30810.359375 254.247391 6562.879883 263.124603 2367.969971 292.168365 6992.410156 298.190582 3847.300049 299.194855 21880.289062 299.304474 11419.530273 337.903229 2200.219971 352.152679 1955.030029 352.187683 11919.799805 352.320221 15840.730469 370.158508 42488.980469 370.198547 829892.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290203 PEPMASS=370.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CC(N)c2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(18-11-9-16(10-12-18)15(3)22(25)26)27-20(24)13-19(23)17-7-5-4-6-8-17/h4-12,14-15,19,21H,13,23H2,1-3H3,(H,25,26) INCHIAUX=HRBJZORRQWBNRZ-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290203 SCANS=9542 50.383572 1377.540039 51.243542 1482.459961 54.666401 1654.439941 58.06601 2411.780029 63.977749 1452.73999 73.036774 1558.400024 79.054932 2542.540039 84.081421 2042.410034 86.097038 4546.459961 91.05455 3088.52002 92.551292 14641.070312 98.096657 5488.660156 104.810303 1734.25 105.070129 5308.419922 106.065567 25119.310547 107.049606 22663.150391 117.070259 10141.769531 119.085953 4050.469971 120.078644 38818.589844 123.09211 2122.580078 125.37812 1896.800049 129.041153 2294.169922 129.102371 56483.78125 130.10611 16432.769531 131.0495 10296.349609 131.085358 3215.540039 134.07283 4001.040039 143.056717 5289.609863 148.074875 3098.879883 149.059753 6489.569824 150.090881 2647.040039 159.116852 78227.40625 159.127365 1181.650024 165.038162 43481.460938 166.042908 11557.269531 166.084641 9864.589844 174.159912 3423.73999 176.10759 2166.120117 177.127502 5782.990234 187.111603 2458.600098 192.063446 2704.840088 195.090729 3589.889893 196.075684 59825.679688 196.093338 2778.070068 197.079178 77911.5 204.138275 46075.199219 226.12001 4226.080078 242.136261 2943.959961 244.130646 236621.859375 245.063049 4300.27002 245.114716 696971.0 253.133224 10596.160156 254.136566 30810.359375 254.247391 6562.879883 263.124603 2367.969971 292.168365 6992.410156 298.190582 3847.300049 299.194855 21880.289062 299.304474 11419.530273 337.903229 2200.219971 352.152679 1955.030029 352.187683 11919.799805 352.320221 15840.730469 370.158508 42488.980469 370.198547 829892.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290205 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CC(N)c2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(18-11-9-16(10-12-18)15(3)22(25)26)27-20(24)13-19(23)17-7-5-4-6-8-17/h4-12,14-15,19,21H,13,23H2,1-3H3,(H,25,26) INCHIAUX=HRBJZORRQWBNRZ-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290205 SCANS=9543 58.065689 1903.790039 65.039528 1978.819946 65.841331 1615.719971 67.169189 1715.27002 72.041443 3267.030029 72.045174 41028.699219 79.970657 1677.0 86.097137 2830.070068 92.549942 7653.459961 94.154762 2060.810059 99.024712 1716.150024 105.070396 8737.69043 106.065552 3261.73999 111.044037 4158.609863 114.092018 2455.02002 117.070122 10079.509766 121.028641 630055.6875 129.102249 21721.890625 130.105911 7912.919922 134.072495 2743.73999 159.116974 31433.0 166.057327 10314.139648 166.063095 8646.790039 166.086288 1283385.0 166.109619 6562.549805 166.115463 8044.669922 174.159424 1754.030029 177.127365 6913.540039 196.075699 24814.509766 197.079132 42137.96875 244.130432 7166.279785 245.114716 26943.029297 253.13382 5932.660156 254.136917 16699.179688 254.248245 2563.300049 258.715057 2106.840088 299.194275 14361.490234 299.304352 3238.48999 352.190491 308038.53125 352.319458 5755.790039 370.197571 28475.669922 370.234161 2558.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016290207 PEPMASS=370.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-Amino-3-phenylpropanoic Acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O)c1ccc(C(OC(=O)CC(N)c2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C22H27NO4/c1-14(2)21(18-11-9-16(10-12-18)15(3)22(25)26)27-20(24)13-19(23)17-7-5-4-6-8-17/h4-12,14-15,19,21H,13,23H2,1-3H3,(H,25,26) INCHIAUX=HRBJZORRQWBNRZ-UHFFFAOYSA-N PUBMED=OH_IBU_NH_COOH.mzML:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290207 SCANS=9544 52.774429 1280.77002 53.235241 1422.530029 55.055119 3272.409912 58.065849 2802.100098 71.049789 1747.469971 72.081482 1904.910034 79.055038 8186.649902 84.081467 2804.939941 86.096977 5748.669922 90.92128 2003.280029 91.054733 6221.470215 92.549713 8180.930176 97.900993 1790.609985 103.05468 5495.990234 103.123421 2505.27002 105.070374 21108.199219 106.05825 1699.569946 106.065582 58360.089844 106.071007 1069.98999 107.049629 73520.6875 107.056923 3277.080078 113.560593 1616.640015 117.070396 26232.939453 119.085739 6074.620117 120.045174 2692.590088 123.091682 2986.159912 126.70121 1669.819946 129.102432 66751.34375 130.098633 1974.290039 130.106125 23923.949219 131.049301 33895.390625 131.08551 4666.220215 134.072662 11123.469727 144.093445 1692.380005 148.075562 7158.069824 149.059677 18016.539062 150.091431 10283.620117 159.116928 201693.765625 162.091354 7632.600098 166.086411 20537.380859 177.12735 33108.390625 180.102036 3263.949951 187.112534 4341.25 190.304367 1767.540039 196.075882 64504.460938 196.094055 3917.97998 197.079346 105918.273438 204.138397 153116.90625 242.135727 2940.330078 253.133453 14902.519531 254.136597 39309.289062 254.246536 2025.040039 292.169373 18454.929688 298.188385 3860.76001 299.194489 28020.900391 302.136139 2841.469971 309.285461 1642.709961 330.491028 1852.290039 334.179657 7528.140137 352.18869 2327.830078 352.321716 1708.01001 370.231018 5304.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016290209 PEPMASS=358.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-leucine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C21H24FNO3/c1-13(2)11-19(21(25)26)23-20(24)14(3)16-9-10-17(18(22)12-16)15-7-5-4-6-8-15/h4-10,12-14,19H,11H2,1-3H3,(H,23,24)(H,25,26)/t14?,19-/m0/s1 INCHIAUX=YXAQCVMXGQRWCF-PKDNWHCCSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290209 SCANS=9545 56.0504 7423.419922 61.666889 5410.370117 66.808723 5033.540039 69.07061 60315.921875 70.065842 12284.759766 72.081429 127649.796875 72.166618 5929.75 84.635338 6003.220215 86.086281 9883.179688 86.096947 2220965.75 88.07608 7393.879883 89.067833 6560.970215 92.552681 57062.800781 100.112411 105812.84375 103.054527 16009.280273 104.053078 21339.869141 114.091507 196848.953125 121.044891 30188.390625 132.101791 867050.5625 153.069489 15459.660156 159.060181 23412.490234 165.069519 14066.089844 166.077988 10664.389648 171.060165 25170.300781 176.062408 7829.379883 177.069687 90692.859375 178.077393 644312.0 179.08522 1200236.0 183.060135 209308.71875 184.067978 493534.0 195.07991 13325.089844 196.068375 20729.650391 197.076096 280895.84375 197.095612 39300.390625 198.080917 34451.53125 199.053726 38681.488281 199.091446 5205889.5 199.122086 20343.519531 199.129959 38940.609375 253.101181 42895.328125 255.115677 7824.859863 298.159454 122212.546875 312.174988 298986.1875 312.212524 8034.259766 340.170044 84473.296875 342.959015 7063.419922 358.178162 14385.870117 358.378265 8593.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016290211 PEPMASS=358.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-leucine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C21H24FNO3/c1-13(2)11-19(21(25)26)23-20(24)14(3)16-9-10-17(18(22)12-16)15-7-5-4-6-8-15/h4-10,12-14,19H,11H2,1-3H3,(H,23,24)(H,25,26)/t14?,19-/m0/s1 INCHIAUX=YXAQCVMXGQRWCF-PKDNWHCCSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290211 SCANS=9546 54.973999 5314.959961 55.055019 103289.960938 55.64621 6199.52002 56.050179 14219.080078 56.15662 5528.100098 57.05817 10161.009766 58.06601 7619.839844 70.06588 13750.120117 72.065048 5776.040039 72.081459 2525693.0 74.138672 5530.930176 86.097008 62752.859375 92.548683 7022.560059 92.553558 12082.959961 103.054466 18956.820312 104.0532 22548.580078 107.91925 5958.299805 114.091263 8714.75 115.074913 6696.709961 117.069778 7813.740234 121.044762 26701.679688 125.622612 6431.069824 132.101791 1068170.625 133.044891 8678.290039 135.737473 6577.470215 153.070145 18625.289062 159.059845 26638.419922 165.069702 9059.259766 166.077698 8055.149902 171.059814 31189.519531 177.069565 88547.179688 178.077362 710955.5 179.08522 1291156.5 179.09729 21769.289062 183.060104 235112.984375 184.067978 550362.8125 186.750076 7268.029785 195.07988 8701.110352 197.076187 263364.40625 197.095551 44765.5 198.084381 10733.669922 199.053452 34463.859375 199.091431 5145944.5 199.121078 31538.490234 199.129501 37533.410156 199.175568 6806.810059 202.077835 7916.580078 223.091766 47324.058594 253.177856 9080.959961 294.164185 43624.371094 298.159454 654772.8125 298.185883 10778.049805 298.194214 12606.459961 312.174316 16452.429688 322.157135 14745.570312 326.153107 23897.800781 340.173492 7354.810059 358.179077 27162.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016290213 PEPMASS=392.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-phenylalanine (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO3/c1-16(19-12-13-20(21(25)15-19)18-10-6-3-7-11-18)23(27)26-22(24(28)29)14-17-8-4-2-5-9-17/h2-13,15-16,22H,14H2,1H3,(H,26,27)(H,28,29)/t16?,22-/m0/s1 INCHIAUX=VULBZCABAGEWMB-XLDIYJRPSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290213 SCANS=9547 51.02396 147303.40625 53.48782 165992.21875 58.3894 159900.375 62.223839 151946.140625 63.024052 151848.75 77.039513 352751.34375 91.054939 495337.375 92.550117 700673.5 93.070053 639035.3125 102.206383 190619.84375 103.05452 4239126.5 107.049217 718397.0625 120.080849 137061200.0 120.094833 785846.75 120.098602 766835.75 121.044647 1096822.75 121.084572 218004.03125 127.300484 188565.546875 129.882889 191945.96875 131.049042 2175885.5 149.059662 2120917.5 153.069733 410449.25 159.059998 568098.0 164.011322 158449.765625 166.08606 45527088.0 171.060257 944681.625 177.069885 2340892.25 178.077362 20867698.0 179.08519 38421664.0 183.043427 210425.71875 183.06015 7284481.0 184.067963 15888945.0 195.081635 298294.6875 196.067963 421724.875 197.076141 7212476.0 197.09523 948891.4375 198.083481 250452.75 199.031708 232673.640625 199.052765 1132390.25 199.060684 730455.5625 199.091415 154693744.0 199.121552 876768.3125 199.129425 963710.9375 199.140915 434438.8125 202.806976 170688.59375 207.090515 227605.46875 223.743195 184398.53125 254.097549 300484.40625 280.198547 182290.34375 346.12088 201165.65625 346.159943 2341693.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290215 PEPMASS=346.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO4/c1-11(18(23)21-17(12(2)22)19(24)25)14-8-9-15(16(20)10-14)13-6-4-3-5-7-13/h3-12,17,22H,1-2H3,(H,21,23)(H,24,25)/t11?,12-,17+/m1/s1 INCHIAUX=VOVZLTIOEMBRSC-GKOVRZRLSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290215 SCANS=9548 53.722881 163621.875 56.050308 8069638.5 57.034248 473771.5625 70.533737 169087.28125 74.060677 23527824.0 77.03968 299071.0625 81.834923 198171.15625 84.044792 1374763.375 92.550537 824844.75 102.041138 302594.125 102.055237 42363972.0 102.962257 174694.984375 103.05471 962508.25 120.065559 53438940.0 121.044792 1896291.5 131.173859 189798.3125 131.582092 195667.078125 133.044571 239790.40625 152.061783 297399.375 153.069733 595639.875 159.060196 864585.3125 165.070007 356765.3125 166.077225 839485.75 171.060196 1345529.375 177.069687 4161335.5 178.077332 32304304.0 179.085159 57073452.0 183.043488 337669.25 183.060089 10433826.0 184.067963 23951598.0 195.080505 491610.3125 196.06813 444989.75 197.076111 11331666.0 197.095642 1907033.125 198.083298 566413.3125 199.032181 323301.8125 199.052963 1674423.75 199.060822 1332299.5 199.091385 223178656.0 199.121857 1014090.625 199.129654 1470944.625 199.14064 663035.3125 207.091843 374108.96875 227.324005 207190.609375 237.10672 347333.96875 254.132187 986907.5 282.127869 465024.1875 300.138458 3290963.25 310.122925 487321.90625 328.133057 5598651.0 346.142487 659513.3125 362.276703 214044.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016290218 PEPMASS=346.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO4/c1-11(18(23)21-17(12(2)22)19(24)25)14-8-9-15(16(20)10-14)13-6-4-3-5-7-13/h3-12,17,22H,1-2H3,(H,21,23)(H,24,25)/t11?,12-,17+/m1/s1 INCHIAUX=VOVZLTIOEMBRSC-GKOVRZRLSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290218 SCANS=9549 53.29039 1465.640015 56.05032 61503.371094 57.03426 4057.100098 66.041557 1812.060059 72.081306 2293.73999 74.060699 244787.1875 74.064041 2917.149902 84.044983 9155.730469 91.054817 11258.200195 92.550163 10210.929688 95.003433 2160.280029 99.394943 1892.880005 100.112373 5387.97998 102.05526 454384.46875 103.054466 7852.660156 115.054131 2384.419922 116.433777 2290.350098 117.069977 3455.040039 120.065582 571323.3125 121.04525 10601.459961 125.096153 2370.800049 129.367661 1983.25 141.483459 2141.75 152.0616 2704.399902 153.069794 4480.620117 159.060257 9702.139648 163.056259 2386.189941 165.070267 2066.719971 166.077881 8020.839844 171.060043 14207.150391 177.069763 31924.429688 178.077377 256299.796875 179.052826 2993.290039 179.085205 490996.78125 183.06012 85143.359375 183.072098 2287.790039 184.067978 207721.4375 195.079514 3940.600098 196.068115 4127.209961 197.061279 2123.419922 197.075989 96706.242188 197.095505 11322.639648 198.08345 5705.689941 199.05307 14000.490234 199.060669 10161.259766 199.091446 2015150.375 199.12149 11864.919922 199.129562 12938.719727 199.14093 5380.870117 200.095169 8767.349609 201.097656 5194.410156 209.09903 3938.73999 211.104752 3718.370117 217.827103 2295.290039 237.105667 2325.669922 254.133865 5121.290039 265.977173 2274.5 272.178345 2194.75 273.117615 9495.820312 282.129517 3927.060059 283.124023 3481.209961 300.138458 29357.710938 310.12262 6335.040039 328.133545 48288.160156 329.11792 3905.169922 346.143402 7878.689941 346.209961 11045.05957 346.276367 3177.840088 346.345825 7848.029785 END IONS BEGIN IONS TITLE=CCMSLIB00016290220 PEPMASS=368.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO4/c1-11(18(23)21-17(12(2)22)19(24)25)14-8-9-15(16(20)10-14)13-6-4-3-5-7-13/h3-12,17,22H,1-2H3,(H,21,23)(H,24,25)/t11?,12-,17+/m1/s1 INCHIAUX=VOVZLTIOEMBRSC-GKOVRZRLSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2055 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290220 SCANS=9550 60.17979 4916.470215 72.593384 5278.569824 74.662827 4764.279785 92.552071 59148.578125 96.042152 16221.730469 108.521317 5559.580078 117.069672 18784.269531 120.080803 18031.900391 121.084427 14293.709961 124.036621 11675.740234 142.047363 164396.875 151.555969 6000.379883 158.117126 8478.360352 192.101517 19828.869141 193.104355 13125.5 199.091705 8510.969727 267.078979 25269.900391 270.529114 6290.799805 306.126221 28712.369141 324.100403 7971.629883 350.115509 141600.734375 368.126007 1181447.0 368.20105 26249.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016290222 PEPMASS=363.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-threonine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO4/c1-11(18(23)21-17(12(2)22)19(24)25)14-8-9-15(16(20)10-14)13-6-4-3-5-7-13/h3-12,17,22H,1-2H3,(H,21,23)(H,24,25)/t11?,12-,17+/m1/s1 INCHIAUX=VOVZLTIOEMBRSC-GKOVRZRLSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290222 SCANS=9551 50.94318 2235.77002 56.047531 6163.089844 56.05027 106820.8125 56.052521 1536.670044 57.034222 3850.639893 65.575394 2823.659912 74.060677 342998.53125 77.039757 3546.060059 84.044937 16302.709961 89.214043 3214.530029 89.94725 2780.120117 90.052078 2576.179932 91.055153 2732.97998 92.553299 5362.819824 100.112907 2547.159912 102.055237 812215.875 103.05455 11509.80957 107.455063 2770.909912 108.623016 2967.25 120.065552 1078009.75 120.083344 5186.22998 121.044907 16737.769531 153.069946 6949.97998 159.060516 11580.669922 166.077728 10979.230469 171.060028 21275.439453 177.069702 44626.980469 178.077301 332828.59375 179.085144 763832.625 182.183319 2675.719971 183.060104 117337.328125 184.067917 293851.1875 195.080994 5431.450195 196.068558 5064.149902 197.076111 164914.234375 197.095566 28174.929688 198.082855 6413.25 199.042496 7725.709961 199.05304 25318.689453 199.060715 20456.119141 199.091385 3645586.5 199.121521 15992.040039 199.129715 27523.099609 199.140793 8095.459961 200.094925 18267.330078 201.09903 6064.5 202.100082 3589.530029 207.090683 4877.910156 254.132446 14841.080078 282.128082 9035.719727 300.138611 150810.125 310.123291 20473.830078 328.133392 147611.234375 346.14389 158302.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290224 PEPMASS=358.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C21H24FNO3/c1-4-13(2)19(21(25)26)23-20(24)14(3)16-10-11-17(18(22)12-16)15-8-6-5-7-9-15/h5-14,19H,4H2,1-3H3,(H,23,24)(H,25,26)/t13-,14?,19-/m0/s1 INCHIAUX=NHPLLXTWYHLYJX-JGXRURKYSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290224 SCANS=9552 56.0504 7423.419922 61.666889 5410.370117 66.808723 5033.540039 69.07061 60315.921875 70.065842 12284.759766 72.081429 127649.796875 72.166618 5929.75 84.635338 6003.220215 86.086281 9883.179688 86.096947 2220965.75 88.07608 7393.879883 89.067833 6560.970215 92.552681 57062.800781 100.112411 105812.84375 103.054527 16009.280273 104.053078 21339.869141 114.091507 196848.953125 121.044891 30188.390625 132.101791 867050.5625 153.069489 15459.660156 159.060181 23412.490234 165.069519 14066.089844 166.077988 10664.389648 171.060165 25170.300781 176.062408 7829.379883 177.069687 90692.859375 178.077393 644312.0 179.08522 1200236.0 183.060135 209308.71875 184.067978 493534.0 195.07991 13325.089844 196.068375 20729.650391 197.076096 280895.84375 197.095612 39300.390625 198.080917 34451.53125 199.053726 38681.488281 199.091446 5205889.5 199.122086 20343.519531 199.129959 38940.609375 253.101181 42895.328125 255.115677 7824.859863 298.159454 122212.546875 312.174988 298986.1875 312.212524 8034.259766 340.170044 84473.296875 342.959015 7063.419922 358.178162 14385.870117 358.378265 8593.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016290226 PEPMASS=358.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-isoleucine (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C21H24FNO3/c1-4-13(2)19(21(25)26)23-20(24)14(3)16-10-11-17(18(22)12-16)15-8-6-5-7-9-15/h5-14,19H,4H2,1-3H3,(H,23,24)(H,25,26)/t13-,14?,19-/m0/s1 INCHIAUX=NHPLLXTWYHLYJX-JGXRURKYSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290226 SCANS=9553 54.973999 5314.959961 55.055019 103289.960938 55.64621 6199.52002 56.050179 14219.080078 56.15662 5528.100098 57.05817 10161.009766 58.06601 7619.839844 70.06588 13750.120117 72.065048 5776.040039 72.081459 2525693.0 74.138672 5530.930176 86.097008 62752.859375 92.548683 7022.560059 92.553558 12082.959961 103.054466 18956.820312 104.0532 22548.580078 107.91925 5958.299805 114.091263 8714.75 115.074913 6696.709961 117.069778 7813.740234 121.044762 26701.679688 125.622612 6431.069824 132.101791 1068170.625 133.044891 8678.290039 135.737473 6577.470215 153.070145 18625.289062 159.059845 26638.419922 165.069702 9059.259766 166.077698 8055.149902 171.059814 31189.519531 177.069565 88547.179688 178.077362 710955.5 179.08522 1291156.5 179.09729 21769.289062 183.060104 235112.984375 184.067978 550362.8125 186.750076 7268.029785 195.07988 8701.110352 197.076187 263364.40625 197.095551 44765.5 198.084381 10733.669922 199.053452 34463.859375 199.091431 5145944.5 199.121078 31538.490234 199.129501 37533.410156 199.175568 6806.810059 202.077835 7916.580078 223.091766 47324.058594 253.177856 9080.959961 294.164185 43624.371094 298.159454 654772.8125 298.185883 10778.049805 298.194214 12606.459961 312.174316 16452.429688 322.157135 14745.570312 326.153107 23897.800781 340.173492 7354.810059 358.179077 27162.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016290228 PEPMASS=373.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H21FN2O4/c1-12(19(25)23-17(20(26)27)9-10-18(22)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/t12?,17-/m0/s1 INCHIAUX=MREADXZKJQKRRU-TYJDENFWSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290228 SCANS=9554 56.050259 1385399.75 61.53756 246689.03125 71.167427 282691.0625 77.039787 476204.375 83.060913 24024990.0 84.044907 87352024.0 84.055489 667508.6875 85.0289 749739.375 90.294571 262072.828125 92.550591 643608.8125 101.066093 248058.8125 101.071198 13767285.0 101.077972 547646.0625 102.049026 572880.25 102.05526 5709302.5 103.054367 1329878.375 109.11364 257196.6875 121.044884 2397971.5 129.065796 61402800.0 130.024246 368445.96875 130.029327 1682582.875 130.049774 274997440.0 130.065582 1347144.625 130.069977 1594438.625 133.0448 406138.03125 147.076157 45511628.0 148.059952 687633.5 152.061264 272352.34375 153.069366 1160755.375 159.060165 1670927.125 165.069611 409323.375 166.077454 1193868.5 171.05983 1976917.875 176.06218 433765.125 177.06955 5744432.0 178.077316 41589032.0 179.085159 84473760.0 183.043259 384783.40625 183.060104 14917874.0 184.067947 34889612.0 195.08075 805985.1875 196.067841 388940.03125 197.076187 16442399.0 197.095718 2977493.25 198.081833 392213.28125 199.02063 442223.75 199.042206 961423.0625 199.053207 2800940.5 199.060806 2426205.75 199.0914 405914752.0 199.121887 2073102.0 199.129822 3012645.25 199.151566 557968.4375 235.020828 329217.8125 244.112717 49054028.0 310.12262 489123.5 327.149384 347442.84375 328.132935 1025099.0 334.830627 287366.75 355.143158 807377.3125 373.154266 767882.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016290230 PEPMASS=373.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H21FN2O4/c1-12(19(25)23-17(20(26)27)9-10-18(22)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/t12?,17-/m0/s1 INCHIAUX=MREADXZKJQKRRU-TYJDENFWSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290230 SCANS=9555 51.02203 1684.199951 58.065781 2660.060059 66.154823 1460.48999 66.422684 1597.670044 69.678467 1829.599976 72.081482 2854.27002 82.065689 78627.171875 83.061012 22639.619141 83.068939 23239.820312 84.044922 94116.132812 84.048752 1361.849976 84.081253 10058.860352 86.097237 2354.5 87.439911 1521.780029 88.076157 9356.099609 90.033112 1795.329956 91.054741 3074.919922 92.551941 11303.740234 97.076347 2927.689941 100.076073 11061.950195 100.113197 2423.51001 101.060226 15907.799805 101.071289 9469.75 101.078957 3849.419922 102.055206 24487.650391 102.063187 6278.939941 102.128098 3939.090088 112.099739 2175.189941 117.070084 7156.660156 118.073349 2298.110107 118.086769 4542.580078 121.045174 2364.169922 128.060608 4149.290039 128.070526 171762.8125 128.143387 4533.47998 129.065628 54693.519531 129.074005 57904.789062 129.102173 4346.049805 129.146683 2542.929932 130.049759 285854.84375 142.085693 4782.009766 146.081116 19584.080078 147.075699 44007.890625 148.060318 24270.800781 159.060364 2443.629883 171.059708 4324.290039 176.508087 1680.640015 177.069504 10026.94043 178.077301 67017.476562 179.085068 132010.984375 180.08847 39482.710938 183.059952 22014.919922 184.06781 57284.191406 185.072067 14369.5 197.076157 32757.160156 197.09404 3679.570068 198.080276 13636.080078 198.096436 2929.5 199.091461 569205.125 200.075531 3722.629883 200.094757 165064.90625 200.113998 4385.140137 210.221725 2050.580078 213.107025 4455.279785 214.110794 2581.070068 216.405624 1875.790039 225.104935 2317.98999 226.109085 2496.97998 226.131302 2539.070068 228.118713 3997.560059 244.112762 50562.179688 245.116455 9789.730469 254.096771 5969.02002 281.151581 3327.790039 300.14743 5354.089844 309.145874 3803.360107 328.132507 6308.180176 349.97876 2083.860107 373.166534 5686.22998 373.23526 14698.110352 390.363251 2084.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016290232 PEPMASS=342.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-proline (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO3/c1-13(19(23)22-11-5-8-18(22)20(24)25)15-9-10-16(17(21)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,25)/t13?,18-/m0/s1 INCHIAUX=ZKYYVJOWLIHKOB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290232 SCANS=9556 66.623833 88703.632812 70.065804 14852439.0 72.124199 78841.429688 87.457443 87515.742188 92.548798 286846.8125 92.555183 245560.328125 103.05452 153367.453125 114.367607 90942.046875 116.070686 36661408.0 116.087387 146985.140625 120.513222 87718.390625 121.044693 307495.0625 146.54686 81616.421875 153.069275 153965.171875 159.060501 204854.125 171.06041 162527.921875 177.069641 783475.6875 178.077271 5812868.5 179.085114 11177817.0 183.060028 1979574.125 183.074707 57933.519531 184.067947 4726419.0 184.084656 205494.453125 194.021606 97645.09375 195.07933 103661.0625 197.075912 2092120.25 197.095352 367758.125 198.083725 151957.78125 199.05336 338390.03125 199.09137 52675812.0 211.249771 87274.046875 243.159775 87281.007812 296.144135 1561125.75 342.107666 127880.992188 342.148956 2590219.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290234 PEPMASS=342.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-proline (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO3/c1-13(19(23)22-11-5-8-18(22)20(24)25)15-9-10-16(17(21)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,25)/t13?,18-/m0/s1 INCHIAUX=ZKYYVJOWLIHKOB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290234 SCANS=9557 56.047581 27457.039062 56.050301 831010.8125 67.459412 12676.650391 70.065804 236281.375 77.039772 48298.25 82.079712 14947.660156 88.076233 183653.734375 92.549339 53940.71875 95.929817 16075.089844 102.055138 58053.71875 102.091743 21215.730469 103.054527 119692.007812 116.070686 3494277.75 121.044762 213261.625 127.820061 15978.200195 130.086594 21156.220703 133.044724 37558.878906 142.048843 25098.630859 150.523911 15337.040039 152.061356 39984.320312 153.069595 101810.359375 159.059738 135222.25 165.06955 35257.550781 166.077728 138835.765625 170.052414 22276.490234 171.060333 224402.828125 176.063416 33067.511719 177.069534 603128.8125 178.077316 4472281.0 179.052811 56325.070312 179.085159 8006581.5 183.043594 37691.738281 183.060074 1548390.375 184.067917 3613867.0 184.206177 19945.240234 195.079666 53381.589844 196.06749 80907.039062 197.076111 1589048.125 197.095505 235805.625 198.08345 62423.730469 199.031769 41970.5 199.041809 81474.34375 199.05307 269641.375 199.060654 196656.71875 199.091385 35512176.0 199.121719 187940.0 199.129761 244105.984375 199.14061 84997.34375 199.151764 35894.089844 199.162369 28685.419922 205.074677 21612.599609 207.092148 38534.699219 223.092972 21516.289062 227.085495 67528.476562 237.10733 20753.429688 254.133163 110621.796875 282.128326 513829.21875 296.142792 28551.900391 310.122986 2935265.25 310.150146 53247.898438 324.138306 82861.65625 342.148651 76034.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016290236 PEPMASS=364.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-proline (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO3/c1-13(19(23)22-11-5-8-18(22)20(24)25)15-9-10-16(17(21)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,25)/t13?,18-/m0/s1 INCHIAUX=ZKYYVJOWLIHKOB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290236 SCANS=9558 51.706551 1137.109985 81.07003 1480.73999 85.801247 1719.109985 91.054733 2261.540039 92.047081 2305.23999 92.549072 7015.089844 92.555321 4398.72998 93.558998 1509.72998 95.085129 1706.410034 102.496231 1438.97998 108.955582 1983.709961 110.07132 6922.560059 115.054321 6266.850098 117.069931 57327.839844 118.073349 4230.47998 134.97113 1734.359985 136.986099 1899.709961 138.052185 1942.51001 143.182037 1432.670044 180.976364 3487.139893 197.07576 12000.950195 198.079132 16767.75 199.091553 3753.340088 209.037354 2376.77002 228.195358 1665.880005 229.04834 4872.959961 230.050827 9905.259766 267.078491 13715.75 319.099457 2174.699951 332.074646 1578.869995 347.093079 5844.890137 364.131073 372963.03125 364.229889 1880.51001 364.246063 1662.25 364.391113 4995.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016290238 PEPMASS=359.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-proline (known isomers: 0; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N1CCC[C@H]1C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO3/c1-13(19(23)22-11-5-8-18(22)20(24)25)15-9-10-16(17(21)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,24,25)/t13?,18-/m0/s1 INCHIAUX=ZKYYVJOWLIHKOB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290238 SCANS=9559 56.873421 1544.680054 60.173111 1534.599976 62.594551 1564.800049 66.720993 1847.72998 69.601921 1535.130005 70.065826 373429.90625 70.068871 4468.609863 72.086327 1661.579956 86.017937 1790.939941 86.060783 1892.939941 87.055779 5703.310059 88.039787 8015.890137 88.870483 1943.5 91.054573 2458.050049 92.550774 23304.089844 100.111992 1802.780029 103.054543 5156.310059 112.955544 1788.469971 114.055153 2299.48999 116.034622 2784.850098 116.070732 1066929.125 116.087601 5702.399902 117.069817 2705.120117 117.417824 1788.98999 119.085701 5396.700195 120.088997 3720.629883 121.044708 4656.649902 133.060684 8722.049805 147.116318 2887.48999 159.061005 2946.030029 165.61438 1839.280029 166.077362 2872.840088 171.060394 7785.029785 177.069229 10842.360352 178.077377 104698.140625 179.085251 259205.875 180.088623 3294.800049 183.059982 39603.101562 183.074905 2525.189941 184.067947 95100.09375 197.076065 59209.820312 197.095581 11072.900391 198.080719 3978.48999 199.053436 10726.759766 199.091431 1356391.75 199.121033 3978.0 199.129837 10562.339844 200.094635 26544.259766 223.387314 2141.889893 235.797928 1897.349976 244.1129 2322.290039 254.097641 2226.530029 280.117218 3974.800049 292.80072 2184.219971 295.870178 2038.349976 296.109131 3691.370117 296.143738 120706.101562 296.177948 3725.919922 298.515808 2280.590088 314.116089 2738.070068 315.120087 5126.77002 324.136566 9970.509766 342.1492 341624.71875 342.180206 5122.649902 349.986847 2130.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016290240 PEPMASS=376.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-methionine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=GTVDYUJJBBUOKB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290240 SCANS=9560 56.04755 185453.765625 56.05032 3787904.0 61.01144 2238980.75 74.024391 129367.796875 74.060623 92705.15625 85.028793 148462.78125 87.026672 463264.125 92.549988 468727.8125 102.055351 976586.625 103.05468 302320.71875 104.053146 18106428.0 120.988136 90612.15625 121.044983 464627.0 133.031662 8022544.5 133.042831 128825.59375 133.526108 97109.65625 140.304977 116182.320312 150.058167 17657698.0 153.070084 201621.734375 159.060181 422396.1875 165.070496 112780.117188 166.07785 153697.546875 171.060165 544300.25 177.069595 1654524.75 178.077393 10943842.0 179.085236 19263000.0 183.060074 3254623.75 184.067978 8433300.0 184.092041 136234.0 185.075348 127930.726562 195.080414 223123.078125 197.076248 3700903.25 197.095688 640342.0 199.053452 502988.34375 199.060715 372594.28125 199.091461 73794392.0 199.121597 379348.0 199.129852 575286.375 237.106461 537578.3125 238.102188 162490.078125 252.117416 389301.25 252.291504 106157.679688 254.09613 203935.484375 265.101654 800884.1875 282.128418 2993961.0 328.133606 9871869.0 328.165161 112622.84375 330.093628 147879.25 330.131165 1743737.25 358.130463 122613.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016290242 PEPMASS=376.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-methionine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=GTVDYUJJBBUOKB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:4018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290242 SCANS=9561 54.379131 1485.579956 54.989861 1357.040039 56.050129 5222.970215 61.011379 3894.830078 70.045326 1373.22998 79.772621 1402.109985 92.553787 1840.550049 104.053093 22948.189453 133.031677 9920.379883 139.064697 1507.02002 150.058121 23179.669922 163.552261 1514.109985 177.070343 1715.930054 178.077667 14112.610352 179.085052 26724.820312 183.060013 4291.450195 184.067932 10835.669922 197.075714 5661.209961 197.093445 2084.320068 199.072754 3892.030029 199.091431 98713.367188 260.161102 1866.550049 265.104553 1705.170044 271.377991 1701.01001 282.128113 3313.540039 328.133331 13094.30957 330.131958 2852.02002 376.266022 1871.589966 END IONS BEGIN IONS TITLE=CCMSLIB00016290244 PEPMASS=398.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-methionine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=GTVDYUJJBBUOKB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290244 SCANS=9562 52.279381 8049.669922 52.915371 8504.950195 65.894051 8227.349609 66.814758 9044.919922 69.16835 9160.080078 74.936859 7939.0 92.549133 30641.75 92.555397 21232.910156 117.069794 12062.599609 123.65567 10204.169922 126.03476 60463.398438 144.101166 23690.5 172.040085 36372.679688 194.653519 9151.160156 197.494583 10511.629883 199.091003 20131.359375 200.458694 10161.360352 267.078522 67221.242188 294.380646 9285.410156 345.911041 9070.25 348.008759 10525.179688 350.113159 13009.820312 398.118896 993765.25 400.33078 9236.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016290246 PEPMASS=393.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-methionine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O INCHI=InChI=1S/C20H22FNO3S/c1-13(19(23)22-18(20(24)25)10-11-26-2)15-8-9-16(17(21)12-15)14-6-4-3-5-7-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=GTVDYUJJBBUOKB-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290246 SCANS=9563 51.645649 2453.800049 51.666271 2419.48999 56.04752 6547.459961 56.05032 179231.34375 61.008289 3721.02002 61.011429 85847.648438 69.070549 3807.679932 69.732468 2898.290039 72.707802 2751.080078 73.981041 3143.26001 74.024323 9055.540039 74.060799 6191.040039 77.03965 4335.910156 81.070381 5416.859863 87.026718 12939.679688 88.675423 2684.610107 91.054749 6388.629883 92.549438 5250.069824 92.554626 4208.430176 102.055229 45684.121094 102.127548 3301.360107 103.054268 16746.419922 104.03894 4417.060059 104.053146 1092246.625 104.06781 8788.700195 104.242592 3081.290039 105.037201 2991.320068 115.054672 4799.540039 115.940323 2603.280029 117.070297 18550.359375 121.044617 18699.300781 129.77037 3073.370117 133.031677 435480.75 150.03334 10780.730469 150.058151 1435418.75 150.083496 10089.370117 153.069824 8366.919922 159.060104 14272.929688 166.053253 6426.180176 166.077759 7947.720215 170.052612 3411.73999 171.059921 21923.740234 176.062408 5652.350098 177.069733 48339.800781 178.064941 3007.070068 178.077332 358084.0 179.085205 792534.375 180.088989 5010.640137 183.044083 3692.929932 183.060059 127565.039062 184.055298 3671.22998 184.067932 328593.625 184.207397 5068.540039 185.074509 3702.870117 195.080429 5647.160156 196.068253 8136.609863 196.205856 4332.410156 197.060806 2607.73999 197.076202 160767.265625 197.095718 26814.960938 198.081223 19097.560547 199.020233 4136.240234 199.04158 12330.240234 199.053848 29878.880859 199.061081 33254.171875 199.091461 4113078.0 199.122284 15872.879883 199.130142 28748.890625 199.151993 5448.160156 200.09549 16200.629883 204.583282 2877.919922 207.092941 7814.470215 210.219315 3722.929932 211.093369 3102.360107 237.107727 29418.460938 238.102402 8756.629883 241.101883 4500.22998 252.117111 11371.009766 254.09729 8874.919922 264.119263 3289.179932 265.102112 47964.859375 282.095947 5416.879883 282.104828 3263.629883 282.128204 182612.421875 282.160217 5710.049805 328.133636 750372.5 329.136902 15357.450195 330.131378 334806.21875 358.125031 16275.360352 375.290009 4346.790039 376.13678 90182.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016290248 PEPMASS=359.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H19FN2O4/c1-11(18(24)22-16(19(25)26)10-17(21)23)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/t11?,16-/m0/s1 INCHIAUX=WGVDMBMENWLTAS-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290248 SCANS=9564 58.800652 33217.480469 70.029411 328991.625 74.024323 606490.5 74.430847 25293.529297 77.035843 45335.910156 77.039963 102155.4375 87.055794 3512938.0 88.039787 3991364.0 92.547203 66924.84375 92.553596 199575.25 98.023903 220579.5 99.007973 360291.84375 103.054581 158606.390625 108.436951 26404.519531 116.03437 904548.3125 121.044838 254852.0 133.060654 6190789.0 152.061646 75730.320312 153.069748 82385.726562 156.93219 28607.0 159.059891 151258.46875 163.054367 34437.199219 165.069901 75101.398438 166.07753 107169.679688 170.051788 49110.519531 171.060104 207974.109375 176.062149 60103.46875 177.069626 605772.25 178.064835 55812.878906 178.077316 4919709.5 179.052948 73258.65625 179.085205 9922564.0 183.06012 1666125.0 183.076752 55395.269531 184.067963 4146604.0 195.080399 82328.398438 196.06813 82766.90625 197.075943 1791749.875 197.095779 345981.4375 198.083435 81132.09375 199.019333 76642.898438 199.031723 63382.949219 199.041885 135630.921875 199.053314 475464.125 199.060898 416957.84375 199.091431 60771848.0 199.122086 277297.3125 199.129944 435893.875 199.140701 161288.859375 199.151398 73534.703125 200.096161 29925.359375 205.074738 40218.738281 207.092041 81463.773438 211.078796 36176.328125 225.106308 44368.988281 226.102448 397559.34375 244.112869 1581817.125 254.069839 60076.78125 254.096954 2212732.5 254.124802 54074.710938 255.080811 41168.011719 257.308868 31720.529297 300.102081 482157.53125 313.133759 51521.710938 314.081116 56504.160156 314.118042 1174407.375 342.112946 3107828.25 342.145264 54835.5 342.15625 72408.570312 364.518127 32809.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016290250 PEPMASS=381.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H19FN2O4/c1-11(18(24)22-16(19(25)26)10-17(21)23)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/t11?,16-/m0/s1 INCHIAUX=WGVDMBMENWLTAS-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290250 SCANS=9565 52.728439 2002.530029 55.492142 1665.910034 56.496681 1928.910034 59.597229 2432.570068 75.452103 1917.02002 82.623558 2229.399902 86.097008 4198.509766 91.054733 3644.48999 92.552467 5602.439941 109.037247 9210.389648 110.021423 2912.77002 117.069817 5303.189941 126.500504 2608.840088 135.067871 3166.449951 136.075333 10674.540039 137.031815 8685.730469 138.015594 16688.769531 138.065796 3915.040039 155.04245 144836.75 158.117691 7740.870117 162.054474 3266.02002 196.096786 3110.969971 196.894684 2545.189941 199.090775 4542.27002 200.092865 2646.719971 208.096283 24708.519531 237.412338 2568.540039 250.12941 2493.439941 266.096649 3436.300049 267.078491 8998.870117 292.110046 31180.789062 297.865387 2556.47998 344.986206 2421.47998 360.811615 2557.610107 364.094696 138620.625 364.14151 3521.48999 381.121185 362046.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016290253 PEPMASS=316.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-alanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO3/c1-11(17(21)20-12(2)18(22)23)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,21)(H,22,23)/t11?,12-/m0/s1 INCHIAUX=IEYZXUCCAQCZEZ-KIYNQFGBSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290253 SCANS=9566 51.024181 3291.560059 53.889198 3145.5 59.778999 3388.75 61.137562 2785.939941 63.042999 2994.600098 64.214401 3456.709961 72.081467 11708.19043 77.03968 8447.509766 87.213898 3355.370117 90.05545 801526.1875 92.548607 6429.120117 92.554527 9262.139648 100.767593 3352.610107 103.054657 26359.050781 117.070396 4520.569824 119.66256 3401.360107 121.044838 44184.488281 133.045166 7681.680176 152.062241 9994.349609 153.069656 22020.179688 159.059967 32792.621094 165.070374 8630.070312 166.078003 20449.910156 170.052948 6590.410156 170.116974 4373.049805 171.060135 40746.730469 176.061707 6544.169922 177.06955 124051.382812 178.077408 886429.4375 179.053146 11073.339844 179.085236 1627326.375 183.060196 311087.34375 184.055496 11295.349609 184.067993 667280.0 195.080566 13058.650391 196.068359 14864.009766 197.049484 5580.279785 197.076157 321999.4375 197.095673 45465.589844 198.083893 18170.849609 199.042633 17570.820312 199.053375 52416.890625 199.061127 53709.820312 199.091476 7072650.0 199.122345 26567.890625 199.130066 54168.390625 199.140823 14908.580078 199.16333 6793.02002 199.183548 5101.509766 200.095032 9782.19043 205.075714 6169.589844 207.091537 8638.889648 229.923111 4461.379883 235.058334 4089.26001 270.128479 28026.009766 298.12384 4628.799805 316.135529 19236.689453 316.166443 4300.439941 316.282471 8328.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290255 PEPMASS=316.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-alanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO3/c1-11(17(21)20-12(2)18(22)23)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,21)(H,22,23)/t11?,12-/m0/s1 INCHIAUX=IEYZXUCCAQCZEZ-KIYNQFGBSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290255 SCANS=9567 50.575241 47805.519531 77.039742 103386.273438 90.055443 9213522.0 90.061287 172842.328125 90.316521 67004.507812 92.553528 194653.296875 103.054718 317839.71875 119.284691 63040.28125 121.044746 410158.375 152.061966 94950.273438 153.069611 186558.921875 159.06012 347855.25 163.053055 80638.171875 166.077576 202467.796875 171.060074 350540.28125 176.061813 112390.523438 177.069824 1332456.0 178.077347 9712539.0 179.08519 18158390.0 183.06012 3446127.25 184.067993 7533439.0 195.08046 141420.25 196.06723 134566.671875 197.076157 3636613.0 197.095551 516137.71875 198.08342 186094.828125 199.042313 167016.328125 199.053284 599750.0 199.060913 547434.0 199.091431 83714600.0 199.12207 401000.84375 199.129913 624894.3125 199.163544 106358.890625 199.183823 74427.617188 202.359222 80635.453125 207.092056 113046.5 229.499786 88199.398438 242.133713 84821.742188 246.557465 70692.296875 270.128143 298638.3125 316.133209 301519.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290257 PEPMASS=316.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-alanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO3/c1-11(17(21)20-12(2)18(22)23)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,21)(H,22,23)/t11?,12-/m0/s1 INCHIAUX=IEYZXUCCAQCZEZ-KIYNQFGBSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:4087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290257 SCANS=9568 51.776329 1097.829956 73.60569 1311.22998 75.715652 1168.790039 76.192719 1496.469971 76.342613 1137.349976 90.055428 11864.209961 91.054497 3371.290039 92.552399 2766.790039 117.069717 6267.319824 153.884628 1396.22998 177.068573 1985.48999 178.077255 16930.679688 179.085144 26384.660156 180.415085 1446.0 183.059723 5537.080078 184.068253 9433.570312 197.075745 7146.649902 197.093918 1750.180054 199.091431 125550.359375 199.105789 2484.439941 233.801102 1363.780029 280.358185 1437.680054 316.285736 2346.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016290259 PEPMASS=333.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](C)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO3/c1-11(17(21)20-12(2)18(22)23)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,21)(H,22,23)/t11?,12-/m0/s1 INCHIAUX=IEYZXUCCAQCZEZ-KIYNQFGBSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290259 SCANS=9569 50.96595 2272.899902 51.02425 4348.649902 56.96706 2608.610107 61.353001 2556.350098 69.769493 2762.370117 72.081398 4214.859863 74.097099 3187.22998 76.124657 2960.090088 76.343193 2798.800049 77.039886 9739.629883 77.500908 2826.949951 87.67437 3582.370117 90.05542 1413885.5 90.064178 8228.160156 90.067062 10275.290039 91.054939 3651.290039 92.54789 9669.969727 92.554298 15204.929688 103.054497 27132.619141 104.232262 2926.669922 106.050079 9464.910156 115.054787 3456.689941 119.565552 2866.530029 121.044777 46628.890625 133.044815 6010.02002 135.786957 3257.560059 147.722565 3349.959961 152.061981 9741.05957 153.069336 18080.439453 159.059799 29505.369141 165.069763 8081.27002 166.077347 17811.769531 168.09993 3380.639893 170.052597 8517.089844 171.060165 38442.21875 176.062271 4903.740234 177.054535 5938.629883 177.069733 101661.148438 178.077347 703986.0625 179.052887 10228.629883 179.085205 1728775.625 179.097244 29026.300781 179.109909 10902.049805 179.118057 14173.280273 180.088104 11791.05957 183.043304 6648.879883 183.060089 289540.03125 183.076828 6694.549805 184.067947 670660.1875 185.071442 3570.379883 188.070328 11018.290039 195.080414 11856.709961 196.068268 10561.450195 197.076187 327472.09375 197.095474 57499.261719 198.083923 15362.459961 199.019241 12207.860352 199.04155 16831.779297 199.053009 56928.421875 199.060516 39089.199219 199.091446 9071187.0 199.105286 181868.0 199.120605 58473.101562 199.1297 72048.296875 199.140594 26927.300781 199.151352 13130.969727 199.173203 7842.930176 200.095001 49482.078125 205.07518 6486.169922 207.091492 8567.389648 214.049286 6454.140137 232.058731 7548.189941 236.354858 3195.860107 244.148605 4219.819824 260.090668 37752.738281 270.098755 7161.640137 270.128174 143534.9375 282.021729 3455.899902 282.453827 3755.22998 298.091248 3731.409912 298.122772 43846.140625 316.133759 351335.9375 316.166046 3753.709961 316.172943 4512.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290261 PEPMASS=382.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-histidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H20FN3O3/c1-13(20(26)25-19(21(27)28)10-16-11-23-12-24-16)15-7-8-17(18(22)9-15)14-5-3-2-4-6-14/h2-9,11-13,19H,10H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t13?,19-/m0/s1 INCHIAUX=SECZCUHSXQWHFD-YFKXAPIDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290261 SCANS=9570 54.034779 11000.320312 56.050369 13307.19043 60.789509 9473.179688 81.045273 31976.080078 82.053131 41644.839844 83.060883 392451.25 83.06588 20368.699219 92.553192 52203.109375 93.045189 274866.3125 95.060738 351504.84375 98.955803 13258.230469 102.65184 10055.509766 103.053978 21449.5 110.055794 51482.710938 110.058838 42810.5 110.071472 9056852.0 110.083893 60654.460938 110.087097 69170.796875 111.055397 21897.119141 112.087067 31109.609375 117.070023 24489.640625 117.700233 11481.389648 121.045189 24682.009766 131.298035 11695.919922 138.065964 34625.980469 156.076523 3923384.0 159.060272 24384.25 171.060257 23762.259766 177.069565 66763.273438 178.077362 662169.625 179.085175 1277198.75 181.643616 10155.849609 183.060196 205639.9375 184.068008 515531.65625 197.075729 237233.3125 197.095551 52609.011719 199.0914 3647584.25 199.129883 32950.699219 238.101974 31854.529297 254.097946 60411.71875 291.127838 107131.492188 300.15387 11044.620117 318.13916 14593.5 319.122528 94018.273438 336.149719 1892218.375 364.144318 112872.476562 382.15509 1554139.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290263 PEPMASS=404.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-histidine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H20FN3O3/c1-13(20(26)25-19(21(27)28)10-16-11-23-12-24-16)15-7-8-17(18(22)9-15)14-5-3-2-4-6-14/h2-9,11-13,19H,10H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t13?,19-/m0/s1 INCHIAUX=SECZCUHSXQWHFD-YFKXAPIDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290263 SCANS=9571 50.041641 3770.719971 51.527149 3585.23999 54.085411 3717.23999 58.10907 3336.959961 58.857399 4679.220215 58.940811 3841.879883 60.912529 3484.080078 61.776321 3529.050049 67.301407 4387.819824 68.881264 3393.209961 72.530792 3786.409912 74.540672 3941.709961 84.08078 6708.169922 90.839104 4418.290039 92.55452 17209.160156 93.045181 7592.72998 101.032204 5616.740234 110.07151 142571.328125 113.318077 4342.689941 117.042091 6066.459961 132.053131 207324.234375 133.037064 50115.0 136.984909 5021.100098 140.552246 4121.490234 160.047882 651424.0 178.058441 232303.75 178.074417 6939.660156 192.032013 6864.22998 193.770828 4654.089844 231.113602 4261.220215 236.389145 4145.319824 247.168274 4051.47998 252.017792 4985.629883 267.078644 454480.53125 268.468719 5086.080078 285.089386 25909.689453 342.138153 9845.660156 358.131531 49687.03125 380.31665 6000.149902 386.128265 12561.030273 398.741425 4698.660156 404.137238 1350157.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290265 PEPMASS=408.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO4/c1-15(18-9-12-20(21(25)14-18)17-5-3-2-4-6-17)23(28)26-22(24(29)30)13-16-7-10-19(27)11-8-16/h2-12,14-15,22,27H,13H2,1H3,(H,26,28)(H,29,30)/t15?,22-/m0/s1 INCHIAUX=KIPVJAAJYNCNKG-CEISFSOZSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290265 SCANS=9572 75.038818 15531.339844 77.039787 21856.390625 81.141747 17666.919922 91.054649 618264.6875 92.551857 166116.0 95.049606 82174.507812 97.724861 19952.550781 103.054367 53600.691406 106.161423 19024.560547 107.049538 29875.970703 108.10688 21596.599609 118.065178 52979.121094 119.049171 1110131.625 121.044746 106054.148438 121.064842 40478.789062 122.060501 43176.671875 123.034859 22061.300781 123.04409 871871.875 136.053864 64766.5 136.058899 51450.800781 136.075485 9985044.0 136.096893 57733.53125 136.103134 26666.640625 147.043823 451505.09375 153.069534 39809.109375 159.06073 41622.558594 165.054337 2952635.0 166.077362 20908.160156 171.060211 78231.453125 176.061188 19693.109375 177.069443 175806.078125 178.077332 1731319.25 178.100342 26723.539062 179.085175 3096007.5 180.976044 22459.390625 182.068329 55401.5 182.080826 3344198.5 183.043365 23603.689453 183.060135 520535.75 184.05069 21739.640625 184.055237 22800.830078 184.067871 1331060.625 195.080215 26616.570312 196.067612 31443.099609 197.076065 630549.3125 197.095566 110651.851562 198.083878 26490.869141 199.053604 97334.382812 199.091385 13013235.0 199.121964 67629.179688 199.129761 85741.859375 209.700928 17486.349609 229.148911 16175.94043 248.369659 19127.060547 317.131989 64251.171875 362.154541 466518.59375 408.158386 26496.779297 END IONS BEGIN IONS TITLE=CCMSLIB00016290267 PEPMASS=408.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO4/c1-15(18-9-12-20(21(25)14-18)17-5-3-2-4-6-17)23(28)26-22(24(29)30)13-16-7-10-19(27)11-8-16/h2-12,14-15,22,27H,13H2,1H3,(H,26,28)(H,29,30)/t15?,22-/m0/s1 INCHIAUX=KIPVJAAJYNCNKG-CEISFSOZSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290267 SCANS=9573 51.021832 4565.709961 55.018879 6653.350098 77.039833 15236.389648 84.044983 78165.796875 91.046356 7216.47998 91.054672 487531.8125 91.240883 5187.459961 92.547768 11092.820312 92.553993 29298.400391 92.668587 5406.930176 95.049454 70328.390625 102.05529 26738.130859 103.054337 38217.449219 107.049492 23647.269531 108.955856 14308.450195 109.064957 16788.509766 115.055023 9212.139648 117.069763 8856.080078 118.065071 33615.480469 119.049217 832419.8125 121.044594 69285.539062 121.064857 14004.639648 122.060173 24168.439453 123.044067 691436.5625 130.049896 72250.351562 133.045151 12359.730469 136.053665 49256.0 136.058853 32367.669922 136.075516 6697018.5 136.097153 41723.28125 137.058411 6833.649902 137.079254 6236.759766 147.043823 357708.1875 152.060959 8562.55957 153.069199 36201.429688 154.050751 7060.720215 159.059555 53360.878906 165.054382 1982749.875 166.077454 30575.669922 169.064468 11089.620117 170.052658 16014.650391 171.059921 55799.878906 176.062057 77129.828125 177.069611 282171.34375 178.077362 1311528.625 179.052963 16845.900391 179.085205 2322749.0 180.976028 27562.289062 182.080872 2229166.0 183.043564 12875.25 183.060165 452404.59375 183.076965 13063.19043 184.067932 1012607.875 195.062622 6473.379883 195.080521 24738.109375 196.052979 4411.0 196.067932 141970.953125 197.075882 2122093.25 197.092911 60650.460938 198.083267 37594.960938 199.020569 9635.299805 199.042419 20506.509766 199.053177 65372.679688 199.060791 50862.660156 199.091415 8625518.0 199.12207 46314.550781 199.129776 61814.980469 199.172958 7712.529785 200.096207 7150.620117 207.091537 15153.950195 223.092026 7852.660156 225.070709 69680.351562 228.26796 11181.019531 233.0522 117291.617188 238.101532 19649.689453 252.117233 24451.390625 263.087585 8605.150391 279.07196 6100.620117 280.11261 43149.929688 298.123108 16489.150391 308.1073 19023.529297 317.13324 26248.330078 326.117798 88270.351562 344.128418 81763.796875 362.154327 267876.78125 372.122131 9583.099609 380.36734 12558.830078 408.157562 13585.679688 408.236664 9651.509766 408.36441 9231.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016290269 PEPMASS=430.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO4/c1-15(18-9-12-20(21(25)14-18)17-5-3-2-4-6-17)23(28)26-22(24(29)30)13-16-7-10-19(27)11-8-16/h2-12,14-15,22,27H,13H2,1H3,(H,26,28)(H,29,30)/t15?,22-/m0/s1 INCHIAUX=KIPVJAAJYNCNKG-CEISFSOZSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290269 SCANS=9574 57.421181 1669.160034 58.37767 1543.569946 66.799553 1410.030029 81.070007 2091.709961 82.771667 1877.530029 84.081032 2489.219971 86.096474 2444.959961 92.552597 3626.080078 100.112038 4668.120117 102.127762 3978.75 105.069839 5859.330078 112.652168 3003.100098 115.054153 2775.899902 117.06179 2353.52002 117.069893 36527.089844 124.035469 2372.370117 128.070358 2898.899902 136.075668 2123.219971 144.082031 3851.080078 158.057175 26448.400391 158.11673 3157.75 165.090256 2837.889893 168.065292 1842.47998 168.173309 2059.649902 176.978607 3414.649902 177.069839 10002.19043 178.076157 2541.449951 179.084259 5853.299805 183.060104 2257.139893 184.068344 2592.949951 196.068176 8049.52002 197.075714 427952.1875 198.079681 1845.560059 199.091537 40037.179688 200.095047 9412.44043 204.062866 15536.160156 215.086029 36395.359375 225.070633 34432.859375 225.104568 10431.179688 238.101913 3483.840088 243.080688 5190.779785 243.117401 30358.630859 246.183716 1912.619995 254.286041 2439.889893 267.078522 16910.210938 271.112183 181898.40625 376.095276 2336.050049 382.14447 2371.530029 394.065277 1259.869995 394.10498 117133.8125 402.353455 3902.459961 413.158752 4468.459961 430.094696 4088.77002 430.142029 305131.75 430.235901 185947.796875 430.300537 2715.469971 430.382385 16022.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016290271 PEPMASS=425.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO4/c1-15(18-9-12-20(21(25)14-18)17-5-3-2-4-6-17)23(28)26-22(24(29)30)13-16-7-10-19(27)11-8-16/h2-12,14-15,22,27H,13H2,1H3,(H,26,28)(H,29,30)/t15?,22-/m0/s1 INCHIAUX=KIPVJAAJYNCNKG-CEISFSOZSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290271 SCANS=9575 65.039337 5340.149902 68.334213 3193.620117 69.07048 6160.870117 70.090118 2827.709961 74.096893 3857.169922 74.205254 2643.709961 77.035728 4390.160156 77.039703 12281.019531 83.086037 5854.600098 84.044853 86711.976562 84.081383 4391.759766 85.028664 3881.560059 88.364464 2855.100098 89.572937 3279.820068 91.054626 235030.34375 91.059357 3515.040039 92.549217 5462.930176 92.554253 3959.52002 93.070213 3024.459961 95.049591 32651.849609 97.101357 5945.839844 102.055298 26272.949219 102.242882 3225.590088 103.054413 26839.490234 107.048897 16638.960938 109.064651 10074.80957 118.065063 14183.5 119.049179 468950.375 119.056023 6222.850098 121.044678 34043.070312 121.064583 8271.410156 122.060204 24146.0 123.043999 403418.90625 128.143341 7880.399902 130.049805 91213.367188 133.044479 5028.089844 136.047333 9535.650391 136.053772 26309.640625 136.058151 15495.820312 136.075455 4566818.0 136.092545 31974.080078 136.097092 33629.800781 136.102905 10681.889648 137.059006 5318.640137 137.079758 5264.490234 147.043732 228108.25 152.061218 4331.209961 153.06897 16941.580078 159.059738 19993.029297 164.106796 12783.959961 165.054321 1298284.25 165.065582 21460.640625 166.077209 20730.460938 170.052917 9574.549805 171.060074 30129.900391 176.061584 48706.839844 177.069473 173328.90625 178.077271 683835.375 179.052734 10401.879883 179.085144 1434768.0 181.133606 4053.060059 182.048157 10073.879883 182.054611 12326.519531 182.080826 2175259.5 182.115082 19680.529297 183.060104 234120.703125 183.077377 5715.029785 183.083939 6171.870117 184.067856 572575.9375 195.080521 14239.730469 196.067841 106106.148438 197.038071 14198.889648 197.07579 2150903.5 197.091476 48476.5 198.083221 21557.400391 199.020309 6979.930176 199.041504 12884.570312 199.053223 44546.878906 199.060547 34461.351562 199.091339 6006742.0 199.121643 33051.570312 199.129822 45822.660156 199.140427 15077.629883 199.151764 7490.799805 199.172302 6324.27002 200.095245 11786.089844 205.0755 4958.759766 207.090912 4999.810059 209.076141 4088.149902 211.092499 3884.439941 212.236877 15090.620117 213.23996 15673.360352 214.102402 9424.160156 223.090637 6293.080078 225.047607 4694.5 225.070587 189449.796875 225.093048 9223.740234 226.07312 4183.390137 233.0522 122649.523438 235.09166 4221.779785 238.101654 14610.19043 241.089981 5956.669922 252.118057 26112.019531 254.096924 6471.290039 256.227356 4422.330078 257.228577 6040.080078 258.242157 23118.039062 259.245422 29211.990234 280.112122 36771.488281 298.123566 14771.719727 308.107208 18940.439453 317.133087 28437.480469 326.117584 124027.328125 344.128357 92350.601562 345.127747 13895.889648 354.11322 38392.960938 362.154053 622393.25 372.123535 70437.523438 381.380524 8221.259766 390.148834 19264.740234 408.15976 124640.65625 425.173248 11184.509766 425.415863 13144.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016290273 PEPMASS=425.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tyrosine (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C24H22FNO4/c1-15(18-9-12-20(21(25)14-18)17-5-3-2-4-6-17)23(28)26-22(24(29)30)13-16-7-10-19(27)11-8-16/h2-12,14-15,22,27H,13H2,1H3,(H,26,28)(H,29,30)/t15?,22-/m0/s1 INCHIAUX=KIPVJAAJYNCNKG-CEISFSOZSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290273 SCANS=9576 55.055031 3240.719971 63.422371 2130.439941 69.070457 4956.970215 77.039436 5359.609863 83.085938 3774.73999 91.054649 84141.046875 91.059357 1618.579956 91.075882 2433.73999 92.550217 13559.480469 95.049202 11725.790039 97.101379 4398.279785 103.054443 10365.120117 107.049583 6442.890137 109.064751 5442.799805 118.065208 5508.629883 119.049187 167113.640625 121.045082 8292.80957 121.064781 4384.640137 122.060097 11855.669922 123.044052 127478.679688 123.053436 4188.290039 128.143188 2959.800049 134.757599 1991.949951 136.053635 12209.700195 136.058838 7653.069824 136.07547 1716119.625 136.096817 12187.860352 136.103027 3821.679932 137.298904 2186.389893 139.524063 2368.199951 147.043777 71362.640625 152.061432 2907.689941 153.069183 3169.47998 159.060349 8504.459961 164.106567 3961.959961 165.054321 467069.0625 166.077332 6389.27002 171.059967 10639.509766 171.41713 2617.659912 176.061188 3485.320068 177.069641 28827.890625 178.065063 3689.810059 178.077286 235909.59375 179.085144 506439.375 182.080826 815099.75 182.115295 8085.459961 182.975281 2682.26001 183.060089 78783.546875 184.055344 4571.160156 184.067886 208078.125 195.080215 5652.540039 196.067734 5117.410156 197.07608 124778.726562 197.095657 18257.609375 198.083649 4236.410156 199.042297 5540.439941 199.053131 15521.120117 199.060791 13847.870117 199.091354 2193239.5 199.121811 10948.799805 199.129578 14081.110352 199.140747 6151.970215 200.094238 3539.22998 206.256836 2795.27002 212.236954 12297.30957 213.240463 14009.450195 225.070969 3983.280029 233.052094 2856.889893 241.1026 3007.320068 256.225739 3652.850098 257.229431 6591.299805 258.24234 18887.589844 259.24527 19167.660156 317.134247 12876.660156 325.213562 3740.790039 326.118988 2647.72998 345.12738 6590.259766 362.153961 265788.71875 381.380829 7058.22998 390.148682 7874.410156 408.159668 62065.808594 425.415924 9378.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016290275 PEPMASS=401.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-arginine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FN4O3/c1-13(19(27)26-18(20(28)29)8-5-11-25-21(23)24)15-9-10-16(17(22)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t13?,18-/m0/s1 INCHIAUX=ZOZCBLPELHJNSN-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290275 SCANS=9577 60.053711 722947.6875 60.056412 7096046.0 61.52153 512601.84375 61.726799 543335.25 67.949783 586506.3125 69.181503 491069.28125 70.065826 71032008.0 70.069397 1085269.5 70.071373 1055913.375 71.049782 5157951.0 72.081482 7728693.0 74.024384 878416.375 76.208618 542687.625 88.076134 1495561.75 92.551819 1612445.125 95.060738 5279190.0 97.076553 4493897.0 98.060364 872841.25 100.297546 756320.1875 103.054192 920444.1875 103.971611 660732.75 112.08712 38616028.0 113.071136 11698625.0 114.055023 691832.5 114.102699 7202979.0 115.086769 31747822.0 115.093422 383918.9375 116.07074 46673484.0 121.044907 1879938.625 130.097366 14819286.0 133.096924 1018689.25 141.065308 1529249.75 157.108109 4691596.5 158.092194 85206312.0 159.06192 1071867.25 159.076202 3790442.25 159.087479 595299.75 171.060349 967083.5625 175.102921 802482.0625 175.118729 43425304.0 175.134125 1430576.25 177.069687 2430263.25 178.077301 24320698.0 179.08519 71773992.0 183.060028 10882961.0 184.068085 26437218.0 197.076233 13178125.0 197.095612 2386559.75 199.053467 3016641.0 199.091461 406698912.0 199.122238 2142998.0 199.129547 2423469.5 226.100922 649021.625 244.11264 14307278.0 254.094116 734151.6875 295.161377 828985.1875 296.143921 4055043.5 297.175323 1235215.375 298.159027 5675354.0 314.157349 903517.3125 322.171875 689440.375 323.154938 3669704.25 338.165619 6311747.5 340.181458 1664397.875 341.165497 30582286.0 342.149353 84073736.0 357.206207 859544.5625 359.175842 1796423.125 366.158783 882000.1875 367.143372 1045161.5 383.188141 5806767.5 384.170929 72445320.0 401.197632 352939584.0 401.305389 1906447.125 END IONS BEGIN IONS TITLE=CCMSLIB00016290277 PEPMASS=373.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CC[C@H](N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H21FN2O4/c1-12(19(25)23-18(24)10-9-17(22)20(26)27)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10,22H2,1H3,(H,26,27)(H,23,24,25)/t12?,17-/m0/s1 INCHIAUX=TVHYOMXIHMIJSO-TYJDENFWSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290277 SCANS=9578 56.050259 1385399.75 61.53756 246689.03125 71.167427 282691.0625 77.039787 476204.375 83.060913 24024990.0 84.044907 87352024.0 84.055489 667508.6875 85.0289 749739.375 90.294571 262072.828125 92.550591 643608.8125 101.066093 248058.8125 101.071198 13767285.0 101.077972 547646.0625 102.049026 572880.25 102.05526 5709302.5 103.054367 1329878.375 109.11364 257196.6875 121.044884 2397971.5 129.065796 61402800.0 130.024246 368445.96875 130.029327 1682582.875 130.049774 274997440.0 130.065582 1347144.625 130.069977 1594438.625 133.0448 406138.03125 147.076157 45511628.0 148.059952 687633.5 152.061264 272352.34375 153.069366 1160755.375 159.060165 1670927.125 165.069611 409323.375 166.077454 1193868.5 171.05983 1976917.875 176.06218 433765.125 177.06955 5744432.0 178.077316 41589032.0 179.085159 84473760.0 183.043259 384783.40625 183.060104 14917874.0 184.067947 34889612.0 195.08075 805985.1875 196.067841 388940.03125 197.076187 16442399.0 197.095718 2977493.25 198.081833 392213.28125 199.02063 442223.75 199.042206 961423.0625 199.053207 2800940.5 199.060806 2426205.75 199.0914 405914752.0 199.121887 2073102.0 199.129822 3012645.25 199.151566 557968.4375 235.020828 329217.8125 244.112717 49054028.0 310.12262 489123.5 327.149384 347442.84375 328.132935 1025099.0 334.830627 287366.75 355.143158 807377.3125 373.154266 767882.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016290279 PEPMASS=373.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CC[C@H](N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H21FN2O4/c1-12(19(25)23-18(24)10-9-17(22)20(26)27)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10,22H2,1H3,(H,26,27)(H,23,24,25)/t12?,17-/m0/s1 INCHIAUX=TVHYOMXIHMIJSO-TYJDENFWSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290279 SCANS=9579 51.02203 1684.199951 58.065781 2660.060059 66.154823 1460.48999 66.422684 1597.670044 69.678467 1829.599976 72.081482 2854.27002 82.065689 78627.171875 83.061012 22639.619141 83.068939 23239.820312 84.044922 94116.132812 84.048752 1361.849976 84.081253 10058.860352 86.097237 2354.5 87.439911 1521.780029 88.076157 9356.099609 90.033112 1795.329956 91.054741 3074.919922 92.551941 11303.740234 97.076347 2927.689941 100.076073 11061.950195 100.113197 2423.51001 101.060226 15907.799805 101.071289 9469.75 101.078957 3849.419922 102.055206 24487.650391 102.063187 6278.939941 102.128098 3939.090088 112.099739 2175.189941 117.070084 7156.660156 118.073349 2298.110107 118.086769 4542.580078 121.045174 2364.169922 128.060608 4149.290039 128.070526 171762.8125 128.143387 4533.47998 129.065628 54693.519531 129.074005 57904.789062 129.102173 4346.049805 129.146683 2542.929932 130.049759 285854.84375 142.085693 4782.009766 146.081116 19584.080078 147.075699 44007.890625 148.060318 24270.800781 159.060364 2443.629883 171.059708 4324.290039 176.508087 1680.640015 177.069504 10026.94043 178.077301 67017.476562 179.085068 132010.984375 180.08847 39482.710938 183.059952 22014.919922 184.06781 57284.191406 185.072067 14369.5 197.076157 32757.160156 197.09404 3679.570068 198.080276 13636.080078 198.096436 2929.5 199.091461 569205.125 200.075531 3722.629883 200.094757 165064.90625 200.113998 4385.140137 210.221725 2050.580078 213.107025 4455.279785 214.110794 2581.070068 216.405624 1875.790039 225.104935 2317.98999 226.109085 2496.97998 226.131302 2539.070068 228.118713 3997.560059 244.112762 50562.179688 245.116455 9789.730469 254.096771 5969.02002 281.151581 3327.790039 300.14743 5354.089844 309.145874 3803.360107 328.132507 6308.180176 349.97876 2083.860107 373.166534 5686.22998 373.23526 14698.110352 390.363251 2084.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016290281 PEPMASS=360.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H18FNO5/c1-11(18(24)21-16(19(25)26)10-17(22)23)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t11?,16-/m0/s1 INCHIAUX=UTYYMNLHEORJPP-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290281 SCANS=9580 70.029266 524568.75 70.171608 206338.375 70.335281 199761.796875 71.979218 217070.953125 74.024307 8947930.0 74.028519 343800.75 75.504242 215845.078125 77.039703 291051.375 87.055733 285672.21875 88.03981 25930358.0 92.549751 1783860.0 92.55603 517764.28125 97.100067 210809.328125 99.008186 278317.34375 103.054626 1311200.625 112.954231 217963.28125 116.026138 478770.28125 116.034393 12622689.0 121.044731 1561824.75 133.060623 263026.5625 134.044678 56853992.0 141.943817 203558.921875 152.060822 371918.21875 153.069565 656299.875 159.059814 1329596.875 166.077454 761021.0625 171.059875 1631376.625 176.061584 514587.65625 177.069611 5195234.0 178.077393 40743108.0 179.052658 362620.40625 179.085236 68823752.0 180.088318 749255.5625 183.060165 13348643.0 184.068008 31993242.0 195.080582 610001.5 196.06871 751208.25 197.076172 14010542.0 197.095688 2125980.75 198.084213 541915.0 199.042572 702519.6875 199.05304 2156594.25 199.060898 1722630.875 199.091476 303125792.0 199.12207 1804406.875 199.129639 2050822.125 199.140823 742609.625 200.09491 3027554.0 207.092728 311741.40625 221.368652 220492.546875 226.101852 499289.625 244.112625 696431.875 254.097519 3576147.0 300.101288 521749.0 314.118042 2299279.25 342.113068 1796533.375 360.121613 348717.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290283 PEPMASS=382.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H18FNO5/c1-11(18(24)21-16(19(25)26)10-17(22)23)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t11?,16-/m0/s1 INCHIAUX=UTYYMNLHEORJPP-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290283 SCANS=9581 54.61364 3874.370117 65.20562 4326.5 67.310463 3769.659912 83.060654 19716.369141 92.551682 10099.990234 93.045143 12200.610352 95.060623 10744.469727 95.734207 3946.139893 110.071457 404490.875 110.077263 7308.589844 116.131233 4361.899902 117.069946 13822.230469 118.190262 3932.040039 119.843849 4161.970215 145.084839 7089.149902 155.042496 7423.319824 156.026382 159209.03125 156.076508 163853.3125 178.077728 24450.730469 179.085022 60189.429688 184.068344 20906.800781 197.075378 11421.929688 199.0914 151916.703125 208.279449 4568.080078 259.298401 4403.810059 267.07782 10151.110352 291.128632 6183.120117 319.124146 5534.339844 336.150452 84398.617188 364.097046 6673.200195 365.098511 11785.089844 378.436646 5016.370117 382.05246 7283.410156 382.067413 6976.100098 382.105652 530409.9375 382.154633 74124.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016290285 PEPMASS=377.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CC(=O)O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H18FNO5/c1-11(18(24)21-16(19(25)26)10-17(22)23)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t11?,16-/m0/s1 INCHIAUX=UTYYMNLHEORJPP-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290285 SCANS=9582 65.518059 7333.470215 66.806374 7463.529785 67.070557 7042.689941 70.029427 33507.378906 70.787659 7195.709961 74.024292 448738.0625 74.028473 21874.419922 77.039673 18633.619141 86.096733 13205.790039 88.039772 1704053.625 92.550774 15756.570312 99.007912 15116.419922 100.039337 9816.320312 102.055 15190.849609 103.05442 52781.171875 116.022308 14521.879883 116.034363 928254.75 116.040901 14744.339844 116.042953 17302.089844 116.602928 9918.660156 121.044632 84867.851562 125.03672 10152.330078 130.049591 14549.570312 134.01741 16780.679688 134.023499 33051.699219 134.044632 5634068.0 134.061493 34730.179688 134.065567 42043.511719 140.233185 9642.099609 146.043961 20200.460938 152.061996 13139.05957 153.069916 50295.480469 158.117447 50303.078125 159.059158 43564.421875 165.069122 19414.269531 166.077713 44648.328125 170.052719 15469.650391 171.060165 73730.476562 174.07576 29011.810547 176.061371 13392.179688 177.06958 221002.84375 178.077332 1589777.0 179.08519 3672077.5 179.097351 66461.34375 179.11026 20007.009766 179.116745 22392.599609 183.043579 19132.470703 183.060059 592955.5 184.067917 1507783.75 195.080261 20674.730469 196.067657 32976.550781 197.076172 713184.0 197.09549 119286.203125 198.08287 34930.710938 199.009674 17903.339844 199.04187 45210.910156 199.052826 118643.851562 199.060577 92558.21875 199.0914 20828850.0 199.10527 414206.0625 199.120926 129925.546875 199.129593 168168.46875 199.140594 52630.039062 199.161987 28122.769531 200.094604 30664.429688 207.090714 32992.019531 226.101791 42152.53125 244.112686 89044.75 245.095306 29746.660156 254.096802 235894.78125 300.101807 18181.050781 314.117859 288657.96875 342.07077 19791.859375 342.112946 580607.3125 360.12323 367593.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016290287 PEPMASS=431.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C26H23FN2O3/c1-16(18-11-12-20(22(27)13-18)17-7-3-2-4-8-17)25(30)29-24(26(31)32)14-19-15-28-23-10-6-5-9-21(19)23/h2-13,15-16,24,28H,14H2,1H3,(H,29,30)(H,31,32)/t16?,24-/m0/s1 INCHIAUX=SACKGAWNPYFTJK-ODOSRFNGSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3152 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290287 SCANS=9583 51.023979 145292.90625 58.459641 179244.234375 73.212334 185287.890625 77.039398 236707.171875 91.054863 269371.25 92.551422 1357559.5 103.054512 460092.21875 105.069733 189214.0 109.428467 199868.734375 114.652107 188973.421875 115.054123 1407875.125 116.050636 176447.328125 117.057167 581232.4375 117.069687 523942.3125 118.065224 7957274.0 118.072243 118274.773438 118.07402 184440.6875 121.045059 1072779.0 130.064987 22943470.0 132.080627 17345880.0 142.064896 3712899.25 143.07254 1215909.25 144.044281 321769.9375 144.068939 266939.96875 144.080536 7820051.0 144.092117 307988.78125 146.059769 38743696.0 151.664734 241473.21875 152.06131 205125.8125 158.083374 1341959.875 159.062317 941895.125 159.091385 82424136.0 159.105515 458276.4375 160.075256 3441417.5 166.077133 338945.125 169.076065 1043543.625 170.059753 10533562.0 171.060059 811771.125 177.069717 2756037.25 178.077316 19311778.0 178.099976 260735.390625 179.085159 35166108.0 180.346252 192362.875 183.044937 195623.65625 183.060043 6454485.5 184.067917 15005281.0 184.091888 276389.03125 187.086533 2290349.75 188.034988 762944.375 188.042007 460416.40625 188.070251 104906112.0 195.078796 309885.59375 196.068542 310619.4375 197.076111 6254599.5 197.09549 1032434.0 198.082703 328083.84375 199.05336 1025416.6875 199.09137 137209056.0 199.12088 816554.6875 199.12944 936607.0625 199.140335 389426.28125 200.093491 180822.296875 205.096756 18763128.0 226.102142 748894.625 238.726044 197721.3125 244.112396 580001.375 254.096848 3492434.25 272.815338 279157.21875 284.10733 280492.84375 340.149445 482867.0625 357.169525 224173.0 367.158447 409708.6875 368.144104 898882.625 385.169922 23178044.0 385.210999 337999.625 413.164032 822297.75 414.148071 681748.5 431.175385 341289.25 END IONS BEGIN IONS TITLE=CCMSLIB00016290289 PEPMASS=448.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C26H23FN2O3/c1-16(18-11-12-20(22(27)13-18)17-7-3-2-4-8-17)25(30)29-24(26(31)32)14-19-15-28-23-10-6-5-9-21(19)23/h2-13,15-16,24,28H,14H2,1H3,(H,29,30)(H,31,32)/t16?,24-/m0/s1 INCHIAUX=SACKGAWNPYFTJK-ODOSRFNGSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290289 SCANS=9584 77.03952 34228.929688 81.070236 26899.029297 88.039833 20630.519531 91.054703 64210.921875 92.548889 61879.800781 92.555267 35121.859375 103.054359 101984.953125 105.070122 18307.679688 108.955101 22195.560547 115.053993 147718.078125 117.057243 82880.859375 117.070084 62196.691406 118.065231 725544.75 121.044922 133937.140625 121.064262 33788.769531 127.075348 63490.339844 130.065018 3173302.25 130.072906 56499.570312 131.085342 126276.617188 132.080658 1814313.125 132.088409 31924.830078 134.970428 26915.189453 137.202499 17426.609375 142.053787 12774.080078 142.064941 402052.1875 143.072601 109103.226562 144.044556 35954.300781 144.080582 829418.6875 144.092316 29915.740234 146.059799 4546145.5 153.069275 38204.171875 158.083511 158347.796875 158.096207 73232.140625 159.03421 18963.75 159.06308 103527.546875 159.069412 40031.960938 159.091415 11024371.0 159.112564 59585.160156 159.118942 72171.773438 160.075394 346359.34375 165.070099 39137.53125 166.077927 36659.199219 169.075592 121970.960938 170.059723 1188667.625 170.074631 38069.339844 171.060211 63904.960938 177.069595 258620.609375 177.090439 106828.40625 178.077301 1734076.75 179.08519 4031869.25 180.975769 75205.273438 183.043243 20421.810547 183.06012 658854.1875 184.067902 1588012.125 187.086365 438892.65625 188.015106 24801.279297 188.03511 98856.9375 188.042389 74559.898438 188.070267 14301202.0 188.105133 102011.367188 188.115479 35333.398438 195.079102 35774.570312 196.068298 35832.730469 197.076096 812005.3125 197.095596 120760.679688 198.083359 35356.960938 199.053253 141638.0625 199.060699 111945.023438 199.0914 18752940.0 199.121902 107345.390625 199.129715 135058.1875 199.140671 50354.339844 200.094955 54507.648438 204.101166 64596.089844 205.096756 5084539.0 207.092667 25869.369141 226.102142 74642.070312 244.112854 164955.921875 254.069275 37816.300781 254.096771 803730.625 254.123978 30321.179688 284.106873 45134.039062 314.117523 41163.640625 340.14978 53229.011719 357.175354 29434.070312 367.159241 86447.09375 368.143921 95889.328125 383.034973 20630.390625 385.170135 5655731.0 395.154816 41368.179688 413.164795 420493.96875 414.150818 86520.109375 431.118134 36634.429688 431.175476 622145.6875 448.268372 28137.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016290291 PEPMASS=344.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-valine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO3/c1-12(2)18(20(24)25)22-19(23)13(3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=CWTFEBGSHPWIRW-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290291 SCANS=9585 55.05508 150279.84375 55.43391 15678.589844 56.050362 18707.400391 62.246269 15164.0 69.070702 18356.339844 70.065849 18509.439453 70.134918 13695.179688 72.045258 18923.439453 72.073143 25028.720703 72.081444 4019721.5 73.011299 73993.296875 74.096947 45842.398438 77.039513 19387.759766 92.551773 35729.660156 98.799759 16650.5 100.076042 298751.3125 101.005386 30008.820312 103.054367 44290.921875 116.070923 48473.949219 117.074417 24309.25 118.086327 1993641.5 121.045036 53428.539062 152.061539 21377.0 153.069244 23326.669922 159.059937 54416.429688 166.078018 25597.039062 171.060379 59646.308594 176.061356 23188.970703 177.069504 222006.34375 178.077347 1451607.25 179.085159 2899487.0 180.087097 76759.078125 181.09198 66589.210938 183.060165 518254.8125 184.067993 1183385.0 185.074249 37119.710938 186.074448 19073.410156 196.068268 43355.171875 197.075958 1125402.625 197.09549 79688.3125 198.082321 29965.800781 199.053482 102653.351562 199.091415 13182996.0 199.121017 74231.15625 199.129776 92551.203125 200.094772 328763.1875 201.098053 277350.84375 207.091766 23206.380859 210.22139 39582.949219 215.086227 27998.919922 235.09227 16298.740234 242.133041 53477.710938 243.080917 127142.15625 253.101837 91136.90625 257.09668 22057.640625 270.164703 708694.3125 270.194031 29611.029297 298.159393 1805546.25 298.18576 34774.378906 312.12912 54501.699219 326.154327 24096.789062 343.866241 23327.929688 344.110535 106927.6875 344.163544 70063.15625 344.366516 24811.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016290293 PEPMASS=344.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-valine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO3/c1-12(2)18(20(24)25)22-19(23)13(3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=CWTFEBGSHPWIRW-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290293 SCANS=9586 51.850182 12643.709961 55.055099 47900.660156 56.050308 131774.78125 56.654331 12321.549805 57.852421 10547.360352 58.55069 12446.570312 60.389641 12449.290039 72.08149 35661.671875 74.097061 14295.55957 82.06559 65854.960938 83.04995 22090.339844 87.152 12676.94043 92.548714 38512.308594 92.55471 29396.699219 100.054733 22117.529297 100.062401 100966.953125 100.076019 15609830.0 100.086647 74472.9375 100.089706 109160.242188 100.093689 37780.480469 101.059967 440133.625 103.054543 33898.121094 118.086403 572834.4375 121.044533 89461.882812 127.697609 16164.910156 133.044891 20266.699219 153.068878 35008.980469 159.060272 27709.410156 165.069519 25594.869141 166.077408 23061.890625 171.060226 57026.289062 177.069473 189462.28125 178.077316 1361433.875 178.100113 19870.050781 179.085175 2670608.0 183.043686 14054.419922 183.06015 454299.34375 183.076813 16935.300781 184.067932 1141931.875 185.075439 32425.029297 195.079651 24407.769531 196.067673 24582.060547 197.0578 30791.939453 197.076126 532804.0 197.095474 86559.1875 198.083679 30879.990234 199.05336 67747.523438 199.0914 9451502.0 199.121811 47780.320312 199.129547 64557.660156 199.140747 25372.839844 200.094177 17441.650391 209.099945 22703.269531 225.106842 43143.140625 281.121643 17673.560547 344.16391 78853.289062 344.200928 33248.640625 344.328613 26348.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016290295 PEPMASS=344.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-valine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO3/c1-12(2)18(20(24)25)22-19(23)13(3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=CWTFEBGSHPWIRW-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:4050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290295 SCANS=9587 55.055019 1968.199951 57.8736 1261.839966 69.331863 1276.839966 72.077858 2261.820068 72.081467 35806.851562 81.810997 1329.089966 92.549873 2929.899902 103.035713 1268.530029 105.069733 1935.650024 106.662079 1658.97998 113.672623 1305.060059 118.086258 16242.049805 119.23774 1334.599976 128.401474 1294.339966 178.077576 18463.570312 179.085297 27024.439453 180.504303 1559.099976 183.059998 7560.759766 184.067749 12371.120117 197.075638 6709.660156 199.091431 115407.320312 209.100372 1805.219971 298.159424 5720.22998 307.528076 1692.069946 344.330994 10070.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016290297 PEPMASS=366.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-valine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO3/c1-12(2)18(20(24)25)22-19(23)13(3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=CWTFEBGSHPWIRW-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290297 SCANS=9588 50.109772 9233.660156 69.070717 10981.950195 71.528847 9804.780273 76.357849 10611.179688 81.070236 13568.530273 91.05497 11287.950195 92.551697 74263.460938 94.063087 16808.109375 109.028503 36474.460938 117.070061 66190.742188 121.329643 9941.330078 127.038803 16844.460938 140.068222 22669.880859 169.049072 10619.410156 200.424164 10713.769531 220.885681 9611.209961 231.569412 12118.629883 267.078766 120242.226562 306.696472 12325.549805 366.146881 1062801.375 END IONS BEGIN IONS TITLE=CCMSLIB00016290299 PEPMASS=361.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-valine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@H](C(=O)O)C(C)C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H22FNO3/c1-12(2)18(20(24)25)22-19(23)13(3)15-9-10-16(17(21)11-15)14-7-5-4-6-8-14/h4-13,18H,1-3H3,(H,22,23)(H,24,25)/t13?,18-/m0/s1 INCHIAUX=CWTFEBGSHPWIRW-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:3065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290299 SCANS=9589 55.055092 74254.101562 55.60062 4362.370117 57.05801 5628.160156 64.49469 3792.51001 69.424538 4037.439941 72.081482 1831483.875 77.039818 8060.009766 83.702591 4651.669922 92.549858 8428.620117 92.554573 4305.330078 99.57708 4811.859863 100.075218 5627.47998 103.054512 21376.400391 104.070877 47247.5 116.07032 5531.669922 117.070518 6578.799805 118.08638 1161236.125 121.044823 33323.339844 130.030167 4554.310059 133.045853 5417.029785 137.044662 4544.540039 153.069962 7088.209961 159.059738 21925.810547 165.07048 6058.97998 166.077789 12585.05957 171.05986 29376.359375 177.06955 62390.289062 178.077377 521968.1875 179.052689 7946.990234 179.085251 1236471.875 183.043579 8530.900391 183.048172 4736.240234 183.06015 215285.703125 184.068024 478717.9375 184.206161 4888.049805 195.080887 8699.419922 196.067612 6935.189941 197.057785 10517.599609 197.076202 239970.484375 197.095703 35485.859375 198.083618 12225.639648 199.042572 14705.44043 199.053284 45146.210938 199.060959 38556.179688 199.091507 6067324.0 199.122101 32366.259766 199.129791 43514.078125 199.140762 14090.419922 200.095245 19496.210938 207.091492 9448.44043 208.571259 5301.259766 222.731888 5497.879883 236.526047 4900.939941 246.202805 6143.52002 270.127869 16063.629883 298.159546 948398.125 314.06955 4414.209961 326.154663 65129.980469 330.150299 10946.450195 334.654266 5171.689941 344.164917 221670.078125 354.835602 4599.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016290301 PEPMASS=302.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_glycine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H16FNO3/c1-11(17(22)19-10-16(20)21)13-7-8-14(15(18)9-13)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21) INCHIAUX=GGJPXNNKVFGSGZ-UHFFFAOYSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2179 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290301 SCANS=9590 51.39793 20251.220703 55.131691 23369.480469 67.508209 21367.169922 70.321747 22167.509766 72.117012 26033.169922 73.934341 23099.359375 76.039932 1671736.25 77.039711 38734.179688 92.547577 38418.601562 92.553848 128824.4375 103.054367 117777.289062 121.044678 187532.9375 127.018066 24137.509766 152.062073 53400.5 153.069427 85547.960938 159.059967 174496.09375 165.069061 62674.269531 166.077393 67472.671875 170.05191 38670.261719 171.060364 173226.953125 177.069641 450464.6875 178.077316 3798564.5 179.08519 6665419.0 180.084213 26530.890625 183.035797 34035.808594 183.06012 1261799.25 184.067978 2996063.5 195.079788 51728.691406 196.067886 92912.03125 197.076065 1394980.375 197.095764 240791.5625 198.083588 59193.019531 199.031937 38155.660156 199.042267 79356.578125 199.05336 236957.25 199.060913 226919.34375 199.0914 32612098.0 199.121933 136189.25 199.129898 234006.53125 199.163071 48127.878906 228.118317 341218.3125 265.394989 26715.869141 302.119995 50890.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016290303 PEPMASS=302.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_glycine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H16FNO3/c1-11(17(22)19-10-16(20)21)13-7-8-14(15(18)9-13)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21) INCHIAUX=GGJPXNNKVFGSGZ-UHFFFAOYSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:4198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290303 SCANS=9591 57.070412 1196.609985 67.855431 1430.910034 69.070419 1560.23999 70.686272 1173.920044 76.039703 5685.379883 83.286133 1210.390015 91.05481 14165.879883 92.550056 4264.660156 92.555794 2292.919922 97.101707 2664.939941 105.069923 2271.149902 111.11676 1498.01001 117.070503 2208.199951 118.71286 1487.540039 148.449615 1480.449951 152.330078 1587.189941 160.999893 1325.300049 177.070709 1504.349976 178.077271 11140.759766 179.085312 19617.990234 181.099899 1638.72998 183.060257 4732.140137 184.068237 10024.94043 184.87941 1359.969971 191.344666 1386.98999 197.075989 4313.330078 199.091522 113987.34375 199.106461 2365.120117 210.126801 2074.469971 238.158951 2892.469971 238.252304 1432.290039 302.187775 4084.969971 302.283936 4016.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016290305 PEPMASS=319.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_glycine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C17H16FNO3/c1-11(17(22)19-10-16(20)21)13-7-8-14(15(18)9-13)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21) INCHIAUX=GGJPXNNKVFGSGZ-UHFFFAOYSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:2127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290305 SCANS=9592 76.039902 3898887.5 77.035637 31051.359375 77.039917 67342.5 92.550873 90778.5625 103.054497 120876.890625 121.044693 218462.734375 133.044662 39749.558594 134.428772 22578.869141 134.457794 27957.880859 152.061554 28526.080078 153.069382 87863.3125 159.05983 143602.53125 163.053909 22499.369141 165.069336 31649.769531 166.077499 106205.023438 170.052872 43799.421875 171.059769 240990.25 176.061127 38310.230469 177.069672 427253.15625 178.077225 3790804.5 179.052917 55528.710938 179.085114 9132879.0 183.043671 33675.980469 183.060013 1422092.75 184.067856 3645868.75 195.080078 61110.640625 196.067825 77275.351562 197.076187 1689746.5 197.095581 294981.40625 198.08371 97910.25 199.019943 61788.941406 199.031647 57047.441406 199.041641 131626.34375 199.053116 369309.03125 199.060715 326644.875 199.091354 55272088.0 199.121689 259110.75 199.129822 428246.34375 199.14061 129127.546875 199.151382 68446.007812 199.172729 67537.710938 207.091171 52927.199219 228.117828 559064.875 229.881912 23679.050781 256.111877 63766.859375 284.107971 145912.046875 302.117859 2041945.625 302.145996 23160.560547 302.154755 23064.439453 332.942657 24402.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016290308 PEPMASS=374.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO5/c1-12(19(25)22-17(20(26)27)9-10-18(23)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-2/t12?,17-/m0/s1 INCHIAUX=SBNCYNTYBRYSAS-TYJDENFWSA-L PUBMED=flurbiprofen_aminoacid.mzML:scan:2065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290308 SCANS=9593 56.050179 240296.03125 59.33569 141803.546875 59.49934 170754.75 66.949913 141598.65625 70.341476 149376.421875 84.044907 20827980.0 84.048813 324325.90625 84.050179 303267.03125 85.028847 267677.1875 86.338837 157881.671875 92.55368 829427.25 102.055237 11100348.0 102.060463 210785.953125 102.062271 309428.46875 103.054733 328511.625 107.831032 149084.890625 121.044739 734416.5 129.066345 209466.984375 130.049759 45737500.0 131.053192 343488.3125 148.06015 24896312.0 148.298645 191841.53125 153.069519 411780.0 159.059616 471331.03125 166.07811 334472.03125 171.059891 502553.53125 177.069687 2015149.0 178.077301 15044286.0 179.085175 27017644.0 180.08757 269545.71875 183.04805 139578.203125 183.060043 5139834.5 184.067963 11618045.0 195.08075 218885.3125 196.068802 216201.03125 197.076218 5523062.0 197.095322 817103.0625 198.084213 231594.96875 199.053436 859501.9375 199.0914 125100160.0 199.121048 691349.125 199.1297 891204.1875 199.173233 179119.78125 200.095078 1414766.875 207.092026 199741.1875 214.933197 199460.09375 224.388962 161374.609375 235.581802 185196.625 292.213745 188094.875 310.121765 356515.78125 328.133972 944459.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290309 PEPMASS=374.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO5/c1-12(19(25)22-17(20(26)27)9-10-18(23)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-2/t12?,17-/m0/s1 INCHIAUX=SBNCYNTYBRYSAS-TYJDENFWSA-L PUBMED=flurbiprofen_aminoacid.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290309 SCANS=9594 56.050289 1282066.875 59.20274 463382.34375 60.707371 297451.46875 74.565826 375504.3125 77.03965 583671.0625 78.534782 389894.15625 84.034264 589876.6875 84.044907 74003096.0 85.028908 1116022.875 92.548401 855296.5 92.554703 1268328.25 94.726753 340930.125 102.05526 43541072.0 103.054443 1896876.125 121.045097 2595799.25 130.049789 169851488.0 130.065628 955397.8125 130.069504 920681.5 131.033997 517300.25 131.053238 712431.375 133.044632 693441.5625 148.060181 93915920.0 153.06897 915874.5 159.060394 1526259.375 165.069824 652977.5625 166.077759 955750.25 171.060699 2518946.5 177.069595 6550488.0 178.077362 53635492.0 179.052628 561398.25 179.08519 105839160.0 180.088074 480041.03125 183.043259 587406.5 183.060043 18607950.0 184.067963 41507420.0 195.080536 1100678.625 196.06781 633216.875 197.061295 378980.09375 197.076111 18922542.0 197.095551 2861316.0 198.08284 773886.625 199.019562 650526.0625 199.042542 1068489.5 199.052948 3520640.25 199.06076 2358584.75 199.091431 468178656.0 199.121918 3005160.25 199.129532 2924386.5 200.09462 3118539.0 207.093002 501868.71875 265.100891 615516.9375 310.123108 1080493.375 327.321716 437477.90625 328.134644 2751268.25 374.137878 877258.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016290311 PEPMASS=396.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO5/c1-12(19(25)22-17(20(26)27)9-10-18(23)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-2/t12?,17-/m0/s1 INCHIAUX=SBNCYNTYBRYSAS-TYJDENFWSA-L PUBMED=flurbiprofen_aminoacid.mzML:scan:2071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290311 SCANS=9595 50.56118 5394.379883 50.96468 5330.140137 54.56636 5700.149902 65.414528 5751.569824 71.371849 6703.629883 90.676163 6800.069824 92.550087 60684.789062 92.55648 10135.169922 98.09671 9520.009766 107.270576 6552.240234 110.071068 25096.560547 114.266693 6962.609863 117.070053 40908.128906 124.036919 51202.03125 139.956589 8527.69043 152.031601 55495.789062 167.398102 7505.72998 170.041687 60681.96875 170.091614 14412.969727 179.084274 8962.660156 199.0914 18683.810547 267.077911 22679.419922 336.149445 10042.870117 350.111633 10294.860352 350.174622 9611.150391 378.109375 19986.609375 378.170013 7594.850098 379.112366 11998.339844 396.120483 1458908.125 END IONS BEGIN IONS TITLE=CCMSLIB00016290313 PEPMASS=391.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO5/c1-12(19(25)22-17(20(26)27)9-10-18(23)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-2/t12?,17-/m0/s1 INCHIAUX=SBNCYNTYBRYSAS-TYJDENFWSA-L PUBMED=flurbiprofen_aminoacid.mzML:scan:2068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290313 SCANS=9596 56.05027 15981.240234 56.508671 1571.75 60.23114 1927.689941 63.502529 2048.080078 66.716629 1739.910034 74.060677 29608.439453 74.097031 2949.860107 75.718483 2277.800049 77.039803 3216.870117 84.044907 315337.40625 85.029007 4906.759766 86.060623 17664.199219 87.063766 3502.889893 88.040031 3367.97998 91.054848 2600.459961 92.554024 8212.330078 97.268044 1904.910034 101.060112 5327.75 102.05526 270256.9375 102.128021 8405.759766 103.054451 5911.609863 104.071251 2799.889893 114.054901 3163.75 116.070587 5803.620117 120.058777 1365.900024 120.065536 101764.742188 120.074272 4639.169922 121.04496 10697.389648 128.070602 7678.529785 130.029892 5360.97998 130.049774 933723.0625 130.081894 2299.050049 132.080627 5063.970215 133.083939 3173.360107 134.044388 8017.970215 146.080978 13513.790039 147.085114 4769.080078 148.060165 523366.3125 148.084686 2767.189941 149.023041 34991.089844 153.069199 4208.220215 159.060196 5929.660156 159.091431 6930.720215 160.094681 5820.109863 162.209137 2435.080078 164.091858 4531.060059 165.034607 2194.679932 165.094299 2514.820068 166.077103 3325.360107 171.060257 8643.530273 171.075974 2660.48999 177.06958 24571.160156 178.077332 199199.609375 178.100464 3233.290039 179.085175 465524.40625 180.088287 24250.119141 183.048141 1253.079956 183.060165 69453.65625 183.07341 1952.75 184.067871 184301.171875 185.071152 16302.379883 186.073837 8186.680176 195.080444 2854.139893 197.061188 1533.619995 197.07608 93377.578125 197.095581 14935.419922 198.081177 7266.52002 199.042465 4562.109863 199.053207 18999.599609 199.060822 15220.120117 199.091415 2462775.25 199.121979 12574.349609 199.129807 16803.519531 200.075729 3605.330078 200.094727 133155.09375 200.114014 3052.669922 201.098206 7513.0 204.084839 3046.209961 229.121078 3715.850098 231.112366 16913.5 232.115982 27029.410156 244.111557 3939.97998 245.116516 9169.320312 260.108917 2494.530029 300.138489 15789.379883 310.123047 7822.379883 313.14093 5850.310059 328.133789 65995.609375 341.133209 2803.179932 346.14325 23126.539062 355.151703 5148.390137 356.126587 11839.660156 373.162903 45788.371094 374.138123 50962.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016290316 PEPMASS=391.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H20FNO5/c1-12(19(25)22-17(20(26)27)9-10-18(23)24)14-7-8-15(16(21)11-14)13-5-3-2-4-6-13/h2-8,11-12,17H,9-10H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-2/t12?,17-/m0/s1 INCHIAUX=SBNCYNTYBRYSAS-TYJDENFWSA-L PUBMED=flurbiprofen_aminoacid.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290316 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290316 SCANS=9597 51.02216 3700.909912 51.02441 3222.280029 56.050209 23406.429688 77.039833 7912.939941 77.791763 3223.100098 84.034653 6319.259766 84.044907 1084961.625 84.055199 7078.109863 85.028839 19123.289062 86.096809 4805.140137 88.039993 3986.01001 90.055511 5266.75 92.549057 17050.75 92.555229 6791.890137 102.041283 5461.040039 102.055237 719934.8125 102.463028 3644.959961 103.054283 25850.740234 119.548637 3507.610107 121.04483 42379.179688 130.029633 23096.019531 130.049789 3563958.75 131.033768 12466.080078 131.052322 4049.639893 131.068924 5819.720215 132.080551 15558.179688 133.044891 7164.609863 133.084091 12043.530273 134.044205 7296.359863 148.035446 14282.099609 148.041428 10855.200195 148.060135 2060535.5 148.084564 12714.839844 149.022736 31770.369141 153.069717 18004.460938 159.060074 21745.009766 159.09111 17399.800781 160.095001 15712.660156 165.069717 10355.169922 166.077515 16143.929688 170.052078 6240.689941 171.060287 38843.878906 176.062714 5879.700195 177.06958 82723.007812 178.077332 694726.4375 179.08519 1572258.875 180.088257 4057.449951 183.043518 5927.009766 183.06012 247389.78125 184.067932 628919.625 185.070694 25882.939453 186.07373 16301.419922 195.080887 9579.160156 196.068298 8874.530273 197.076263 298360.3125 197.095764 54728.730469 198.083572 13934.870117 199.010895 6235.540039 199.031616 9658.480469 199.041672 18013.630859 199.053284 61650.941406 199.060867 53789.46875 199.091431 8145226.0 199.122086 37702.128906 199.129929 62443.621094 199.140549 20068.429688 199.151749 8396.150391 199.161499 7378.560059 200.095108 36816.269531 201.683807 4188.350098 203.081131 7375.700195 204.084381 8855.799805 207.091354 10927.620117 229.120041 11347.209961 231.112259 45655.53125 232.115692 87107.617188 235.93457 4143.0 237.106781 4873.569824 259.106903 6632.100098 260.111115 11577.55957 265.102966 5607.100098 285.108887 9693.049805 310.122314 12700.80957 328.133423 171538.5625 328.194458 4749.359863 356.128357 52849.691406 374.090973 7325.200195 374.139038 191608.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016290318 PEPMASS=359.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C[C@H](N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H19FN2O4/c1-11(18(24)22-17(23)10-16(21)19(25)26)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10,21H2,1H3,(H,25,26)(H,22,23,24)/t11?,16-/m0/s1 INCHIAUX=KCOBVGSTEFFWMX-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290318 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290318 SCANS=9598 58.800652 33217.480469 70.029411 328991.625 74.024323 606490.5 74.430847 25293.529297 77.035843 45335.910156 77.039963 102155.4375 87.055794 3512938.0 88.039787 3991364.0 92.547203 66924.84375 92.553596 199575.25 98.023903 220579.5 99.007973 360291.84375 103.054581 158606.390625 108.436951 26404.519531 116.03437 904548.3125 121.044838 254852.0 133.060654 6190789.0 152.061646 75730.320312 153.069748 82385.726562 156.93219 28607.0 159.059891 151258.46875 163.054367 34437.199219 165.069901 75101.398438 166.07753 107169.679688 170.051788 49110.519531 171.060104 207974.109375 176.062149 60103.46875 177.069626 605772.25 178.064835 55812.878906 178.077316 4919709.5 179.052948 73258.65625 179.085205 9922564.0 183.06012 1666125.0 183.076752 55395.269531 184.067963 4146604.0 195.080399 82328.398438 196.06813 82766.90625 197.075943 1791749.875 197.095779 345981.4375 198.083435 81132.09375 199.019333 76642.898438 199.031723 63382.949219 199.041885 135630.921875 199.053314 475464.125 199.060898 416957.84375 199.091431 60771848.0 199.122086 277297.3125 199.129944 435893.875 199.140701 161288.859375 199.151398 73534.703125 200.096161 29925.359375 205.074738 40218.738281 207.092041 81463.773438 211.078796 36176.328125 225.106308 44368.988281 226.102448 397559.34375 244.112869 1581817.125 254.069839 60076.78125 254.096954 2212732.5 254.124802 54074.710938 255.080811 41168.011719 257.308868 31720.529297 300.102081 482157.53125 313.133759 51521.710938 314.081116 56504.160156 314.118042 1174407.375 342.112946 3107828.25 342.145264 54835.5 342.15625 72408.570312 364.518127 32809.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016290320 PEPMASS=381.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)C[C@H](N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H19FN2O4/c1-11(18(24)22-17(23)10-16(21)19(25)26)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10,21H2,1H3,(H,25,26)(H,22,23,24)/t11?,16-/m0/s1 INCHIAUX=KCOBVGSTEFFWMX-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290320 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290320 SCANS=9599 52.728439 2002.530029 55.492142 1665.910034 56.496681 1928.910034 59.597229 2432.570068 75.452103 1917.02002 82.623558 2229.399902 86.097008 4198.509766 91.054733 3644.48999 92.552467 5602.439941 109.037247 9210.389648 110.021423 2912.77002 117.069817 5303.189941 126.500504 2608.840088 135.067871 3166.449951 136.075333 10674.540039 137.031815 8685.730469 138.015594 16688.769531 138.065796 3915.040039 155.04245 144836.75 158.117691 7740.870117 162.054474 3266.02002 196.096786 3110.969971 196.894684 2545.189941 199.090775 4542.27002 200.092865 2646.719971 208.096283 24708.519531 237.412338 2568.540039 250.12941 2493.439941 266.096649 3436.300049 267.078491 8998.870117 292.110046 31180.789062 297.865387 2556.47998 344.986206 2421.47998 360.811615 2557.610107 364.094696 138620.625 364.14151 3521.48999 381.121185 362046.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016290322 PEPMASS=401.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-arginine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=N)NCCC[C@H](N)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C21H25FN4O3/c1-13(19(27)26-21(24)25-11-5-8-18(23)20(28)29)15-9-10-16(17(22)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,18H,5,8,11,23H2,1H3,(H,28,29)(H3,24,25,26,27)/t13?,18-/m0/s1 INCHIAUX=JPIFDGLWXZVSNH-UWBLVGDVSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290322 SCANS=9600 60.053711 722947.6875 60.056412 7096046.0 61.52153 512601.84375 61.726799 543335.25 67.949783 586506.3125 69.181503 491069.28125 70.065826 71032008.0 70.069397 1085269.5 70.071373 1055913.375 71.049782 5157951.0 72.081482 7728693.0 74.024384 878416.375 76.208618 542687.625 88.076134 1495561.75 92.551819 1612445.125 95.060738 5279190.0 97.076553 4493897.0 98.060364 872841.25 100.297546 756320.1875 103.054192 920444.1875 103.971611 660732.75 112.08712 38616028.0 113.071136 11698625.0 114.055023 691832.5 114.102699 7202979.0 115.086769 31747822.0 115.093422 383918.9375 116.07074 46673484.0 121.044907 1879938.625 130.097366 14819286.0 133.096924 1018689.25 141.065308 1529249.75 157.108109 4691596.5 158.092194 85206312.0 159.06192 1071867.25 159.076202 3790442.25 159.087479 595299.75 171.060349 967083.5625 175.102921 802482.0625 175.118729 43425304.0 175.134125 1430576.25 177.069687 2430263.25 178.077301 24320698.0 179.08519 71773992.0 183.060028 10882961.0 184.068085 26437218.0 197.076233 13178125.0 197.095612 2386559.75 199.053467 3016641.0 199.091461 406698912.0 199.122238 2142998.0 199.129547 2423469.5 226.100922 649021.625 244.11264 14307278.0 254.094116 734151.6875 295.161377 828985.1875 296.143921 4055043.5 297.175323 1235215.375 298.159027 5675354.0 314.157349 903517.3125 322.171875 689440.375 323.154938 3669704.25 338.165619 6311747.5 340.181458 1664397.875 341.165497 30582286.0 342.149353 84073736.0 357.206207 859544.5625 359.175842 1796423.125 366.158783 882000.1875 367.143372 1045161.5 383.188141 5806767.5 384.170929 72445320.0 401.197632 352939584.0 401.305389 1906447.125 END IONS BEGIN IONS TITLE=CCMSLIB00016290324 PEPMASS=332.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-serine (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO4/c1-11(17(22)20-16(10-21)18(23)24)13-7-8-14(15(19)9-13)12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)(H,23,24)/t11?,16-/m0/s1 INCHIAUX=RUYCHQAKRCYJQU-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290324 SCANS=9601 51.024189 130908.15625 52.5658 118721.601562 60.045189 13837775.0 60.0476 221890.671875 62.51564 135422.453125 70.029419 450623.5 75.289421 137024.546875 77.039726 273945.5 86.915001 149523.234375 88.03978 16253562.0 92.55162 306378.71875 103.054489 952251.0 106.05011 57362940.0 106.064743 328595.65625 115.054161 148341.984375 121.044807 1285354.25 133.044739 201280.015625 137.474731 138421.6875 152.0616 188052.828125 153.069641 594238.75 159.059616 756224.0625 165.069382 253619.390625 166.077423 691943.8125 170.052689 335061.40625 171.060196 1348055.5 176.061569 182307.015625 177.069748 3782411.5 178.077332 30450006.0 179.08519 54563384.0 183.047836 265547.0 183.060028 9621796.0 183.076782 172735.3125 184.067978 23571600.0 193.637726 135098.0625 195.080429 592639.4375 196.067703 598433.5625 197.076096 10736183.0 197.095581 1596705.0 198.083969 513445.84375 199.042526 604165.5 199.052887 2078986.5 199.060577 1259424.875 199.091431 282891168.0 199.121567 1716541.625 199.129608 1924094.625 199.14064 782220.125 199.162399 349086.8125 202.54718 149275.8125 203.084351 219448.078125 205.075287 221098.5 207.092087 300202.84375 207.934311 153013.859375 213.106293 982435.3125 223.092331 233177.171875 240.11734 986849.9375 241.100967 418342.9375 268.111725 210121.15625 286.123505 2339834.0 314.081085 277874.625 314.117767 5296705.5 315.102814 420626.0625 332.128632 1094315.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290326 PEPMASS=332.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-serine (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO4/c1-11(17(22)20-16(10-21)18(23)24)13-7-8-14(15(19)9-13)12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)(H,23,24)/t11?,16-/m0/s1 INCHIAUX=RUYCHQAKRCYJQU-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290326 SCANS=9602 50.434181 43552.609375 50.712589 41668.691406 50.880169 43422.960938 51.504501 61459.480469 60.045189 2416109.5 60.048321 86982.90625 70.029297 64005.289062 74.154411 54724.570312 77.023712 62166.171875 88.039772 2745827.0 92.552628 249741.0 103.054573 199619.609375 106.044533 130994.90625 106.05011 8935347.0 111.717934 57163.808594 114.846451 63402.761719 121.044678 302898.5 124.933838 52790.339844 124.943588 79007.539062 125.546959 56643.21875 127.791153 55224.679688 130.208389 65951.90625 147.61528 67024.039062 151.055313 73298.53125 153.069916 101475.960938 159.060394 195138.171875 165.06897 73965.828125 166.077667 139908.265625 171.060349 389900.4375 176.062134 88253.6875 177.069489 818335.8125 178.065079 67169.226562 178.077332 6338872.5 179.085175 12241888.0 183.043259 81290.867188 183.06012 2366008.5 184.067917 5298628.0 195.080811 97469.710938 197.076111 2416354.75 197.095779 359484.25 198.083282 102102.890625 199.042328 133456.6875 199.053558 442413.46875 199.060928 437988.375 199.091415 58222720.0 199.122086 241452.390625 199.129929 380630.125 199.140991 134950.25 207.090775 77577.882812 213.108185 106808.023438 219.982437 57384.78125 240.118057 151189.953125 241.100327 68077.84375 286.123505 354578.8125 314.118378 856815.5 315.100159 116705.226562 332.128052 209113.203125 348.006989 58880.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016290328 PEPMASS=354.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-serine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO4/c1-11(17(22)20-16(10-21)18(23)24)13-7-8-14(15(19)9-13)12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)(H,23,24)/t11?,16-/m0/s1 INCHIAUX=RUYCHQAKRCYJQU-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290328 SCANS=9603 50.660961 3636.550049 58.984669 3842.159912 59.175861 4057.73999 69.0345 5141.560059 70.153229 3926.850098 76.128799 4899.549805 80.21183 4394.459961 83.45192 5263.879883 91.572807 4982.189941 92.551987 9942.870117 117.069679 11303.0 128.031647 89102.367188 146.934097 5084.209961 205.40715 5361.549805 211.061584 5656.47998 283.303223 5612.799805 313.796387 6315.700195 336.099487 86060.257812 354.110382 682991.75 354.40976 39037.109375 372.919403 5384.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016290330 PEPMASS=349.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_L-serine (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)N[C@@H](CO)C(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C18H18FNO4/c1-11(17(22)20-16(10-21)18(23)24)13-7-8-14(15(19)9-13)12-5-3-2-4-6-12/h2-9,11,16,21H,10H2,1H3,(H,20,22)(H,23,24)/t11?,16-/m0/s1 INCHIAUX=RUYCHQAKRCYJQU-NBFOKTCDSA-N PUBMED=flurbiprofen_aminoacid.mzML:scan:1835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290330 SCANS=9604 50.888531 2781.939941 60.04517 193115.984375 60.048351 5499.700195 70.029343 3722.23999 77.039551 5136.540039 88.035553 4806.759766 88.039757 268883.625 92.500427 3159.459961 92.553146 7694.970215 103.054657 10023.19043 106.050079 1122127.75 115.054329 3378.669922 118.065552 5964.930176 118.13092 3582.25 121.044792 19524.880859 130.065063 18463.529297 132.080765 27754.720703 133.04512 4108.169922 142.065079 4556.060059 144.080658 5903.720215 144.101807 4091.199951 145.174728 3336.649902 146.059937 13669.990234 152.572952 3790.840088 153.069534 7362.560059 158.083298 5847.959961 158.11763 12524.330078 159.059723 15259.370117 159.091263 19382.009766 165.068695 3640.669922 166.077499 10047.160156 171.060059 19118.75 177.069962 44026.539062 178.064941 3679.860107 178.077271 330094.0 179.085144 815717.3125 182.915955 3455.610107 183.060074 129753.421875 183.076813 4251.100098 184.067963 318562.1875 184.092102 4960.620117 185.070724 47208.289062 188.070618 20270.320312 195.080032 6633.649902 196.067932 5638.509766 197.076172 167319.234375 197.095566 27280.0 198.083389 7327.790039 199.020172 6169.629883 199.042694 10144.639648 199.053085 37131.660156 199.060852 30556.130859 199.091385 4587209.5 199.122086 20960.289062 199.12973 30351.080078 199.141052 11396.650391 199.173172 4553.169922 200.095413 7256.240234 203.081955 8704.009766 207.091904 4176.959961 213.105408 14904.80957 223.091644 4993.580078 229.060944 3629.459961 230.079025 7280.240234 231.080673 23568.429688 231.112122 42325.320312 240.117447 16086.459961 241.100845 8064.620117 252.822556 4163.850098 257.092682 4447.069824 268.112427 7363.47998 271.373352 3625.110107 286.12323 90601.398438 314.081085 7269.649902 314.117767 138319.546875 315.10199 14502.120117 332.128326 195890.0625 349.108246 67402.976562 372.706757 3688.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016290333 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=acetaminophen (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C)NC1=CC=C(O)C=C1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=Acetominophen_carnitine.mzML:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290333 SCANS=9605 65.039322 5049937.0 76.214111 343022.6875 80.049873 417460.1875 82.065742 4430883.5 83.675468 359662.875 92.044273 667088.375 92.050034 12903648.0 92.554359 708631.4375 93.034019 12350982.0 93.040131 512197.75 93.057968 780148.5625 109.052528 1509198.5 110.035843 606857.75 110.040283 914273.875 110.044853 3348909.75 110.047897 3068820.0 110.060387 438919712.0 110.07634 2723493.5 110.080704 1281172.25 110.089523 692599.75 111.038406 501721.96875 111.044357 26704066.0 121.039711 1260344.125 134.051971 219598.28125 134.060043 12998033.0 141.967773 363573.21875 152.030762 638890.25 152.045197 2946844.0 152.050476 2486865.5 152.070557 420090592.0 152.096558 2712063.0 164.486847 343748.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016290335 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Acetominophen_carnitine.mzML:scan:165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290335 SCANS=9606 57.03437 485250.40625 58.063301 54231.300781 58.06633 530485.75 59.0737 308102.625 60.08165 10161666.0 60.084 159189.3125 61.029331 67803.0625 66.441597 29812.470703 85.029022 9142282.0 86.732857 37803.28125 92.550407 70902.09375 92.55529 37376.890625 102.091766 9514902.0 103.02504 206487.71875 103.028183 133324.984375 103.039383 30807880.0 103.053467 238183.84375 103.057579 91291.632812 108.224167 33321.910156 121.049713 149512.453125 132.583542 76132.140625 145.06514 44697.25 146.072403 68200.382812 161.115341 80044.710938 161.128799 80483.046875 162.045151 57484.550781 162.05954 115273.546875 162.083908 673047.875 162.089859 506994.53125 162.112396 115945848.0 162.122742 2118237.0 162.134186 760017.0625 162.140335 801416.0 162.148636 341192.21875 162.156601 148573.765625 162.172577 110027.640625 163.104767 68477.421875 163.118561 71209.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016290337 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=7-hydroxycoumarine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1ccc2C=CC(=O)Oc2c1 INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290337 SCANS=9607 64.818901 1606.01001 91.04937 2452.439941 91.054817 36167.238281 92.552422 12107.580078 107.049538 109961.75 119.049423 74667.726562 135.044189 7809.620117 137.217209 1830.829956 143.041595 4411.299805 163.03891 667599.8125 163.084824 3011.659912 163.123367 1923.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016290339 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=7-hydroxycoumarine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1ccc2C=CC(=O)Oc2c1 INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290339 SCANS=9608 50.01635 1645.439941 51.023979 2970.179932 53.039619 2683.439941 54.391281 1668.089966 57.07077 2953.149902 63.024021 4361.180176 65.039413 10654.19043 68.997963 6477.029785 69.891632 1901.069946 77.03936 3159.969971 79.054947 14697.620117 84.910927 1987.650024 85.029167 2637.02002 86.769073 1973.25 89.039574 1806.959961 89.060287 3530.399902 91.054871 316123.03125 92.549278 3656.449951 95.049812 25076.779297 105.045143 4386.149902 107.049583 912745.875 107.06897 3161.02002 119.049461 601729.625 135.044083 77412.53125 135.054626 3257.909912 143.041626 5967.700195 162.994827 5505.560059 163.002335 11035.379883 163.010376 31824.380859 163.01619 21223.830078 163.039001 4746039.0 163.061371 29138.970703 163.067215 32050.589844 163.075439 11996.179688 163.084595 9808.730469 163.098511 4488.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016290341 PEPMASS=179.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-(1-piperazino)phenol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1cccc(c1)N2CCNCC2 INCHI=InChI=1S/C10H14N2O/c13-10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11,13H,4-7H2 INCHIAUX=AYGYICRITMSJOC-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290341 SCANS=9609 58.066002 1612.949951 59.707272 1050.52002 70.065933 1812.390015 72.04538 1166.319946 73.048157 1067.699951 76.039871 1318.959961 83.061096 1625.859985 86.060722 2939.689941 86.097382 2318.169922 91.054962 3695.449951 92.549843 2104.090088 92.842613 1177.01001 94.041687 1232.930054 99.092201 4453.879883 100.076149 3050.52002 107.049553 2399.02002 108.0448 1665.380005 108.0812 3564.969971 108.494591 1477.180054 111.092079 5767.930176 118.065582 1607.459961 119.073624 1712.359985 119.485474 1169.959961 122.060547 5354.470215 123.091812 1729.560059 129.102493 1486.609985 133.052231 1529.670044 134.060165 29504.150391 135.068253 1410.280029 135.083908 1436.670044 136.075806 231560.125 136.098206 2163.949951 137.080002 1475.780029 142.133392 2889.100098 143.117828 1477.670044 145.06929 1190.390015 148.075806 1705.76001 149.099945 4162.899902 149.141846 1402.640015 149.601288 1812.52002 156.149689 2512.899902 156.623642 1432.060059 158.238052 1458.310059 162.091187 13630.099609 170.129227 1995.439941 170.164841 11543.790039 177.102493 18009.179688 178.636597 3929.899902 179.085495 5063.5 179.11795 639007.75 179.143021 2134.800049 179.150848 4437.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016290343 PEPMASS=179.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-(1-piperazino)phenol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Oc1cccc(c1)N2CCNCC2 INCHI=InChI=1S/C10H14N2O/c13-10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11,13H,4-7H2 INCHIAUX=AYGYICRITMSJOC-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290343 SCANS=9610 54.586498 1391.280029 58.475151 1585.52002 61.674351 1600.109985 70.065804 3738.810059 76.45089 1779.329956 77.268471 1800.390015 78.363922 1672.23999 79.618973 1676.199951 81.034172 2188.580078 86.097153 2319.439941 91.054893 8469.75 92.548103 3143.219971 92.554573 6311.689941 94.041962 2597.419922 101.071762 1826.329956 102.500633 1702.890015 104.476631 1642.660034 106.870682 1865.959961 107.049393 3465.639893 108.044792 2901.879883 108.08136 4757.709961 119.073242 2055.620117 120.770813 2034.130005 122.060364 11879.959961 133.05246 3499.060059 134.060089 48403.378906 134.096451 1938.119995 135.068512 2147.51001 136.075775 422118.6875 148.075714 4009.409912 149.141357 1866.790039 150.07872 2337.110107 162.091263 23968.060547 166.053146 2231.620117 170.863449 1862.900024 177.102402 33223.320312 179.056503 3343.449951 179.085388 8178.560059 179.117905 1142375.75 179.14389 5656.220215 179.150742 8937.120117 180.839142 1741.319946 END IONS BEGIN IONS TITLE=CCMSLIB00016290345 PEPMASS=169.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OCCOCCOCCCl INCHI=InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2 INCHIAUX=KECMLGZOQMJIBM-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290345 SCANS=9611 61.392799 13678.900391 62.993591 54570.050781 63.0005 8596419.0 63.00732 54193.351562 63.861889 13908.330078 70.473991 13780.209961 79.406487 17469.130859 85.941994 14481.419922 89.060349 2252999.5 92.549538 17711.519531 92.554283 25546.070312 104.026413 30123.099609 107.02626 3363575.0 107.070702 61008.800781 124.039864 29118.050781 125.036507 142315.828125 135.034683 15366.290039 148.052994 19168.509766 151.052032 210075.0625 169.062958 146034.453125 185.445358 13973.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016290347 PEPMASS=191.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OCCOCCOCCCl INCHI=InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2 INCHIAUX=KECMLGZOQMJIBM-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290347 SCANS=9612 51.754219 2259.659912 56.72184 2001.369995 86.096916 2768.659912 89.268051 2152.620117 92.550926 5515.890137 121.076408 4595.970215 122.084061 7328.930176 130.882828 2479.159912 132.021362 50430.53125 155.068008 7123.25 174.067093 3372.179932 191.008209 9549.879883 191.044556 1562141.625 191.080856 11463.530273 191.117813 45504.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016290349 PEPMASS=186.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-[2-(2-chloroethoxy)-ethoxy]ethanol (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OCCOCCOCCCl INCHI=InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2 INCHIAUX=KECMLGZOQMJIBM-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290349 SCANS=9613 55.506889 52987.820312 55.779739 51987.511719 63.0005 10396037.0 89.055946 168670.625 89.060349 11978072.0 89.071709 84613.171875 92.550087 96858.867188 92.554863 64847.179688 101.8218 56483.410156 107.020866 417444.15625 107.026253 20226438.0 107.041351 139130.359375 107.07074 333959.34375 125.036583 1228904.0 139.646423 59901.101562 151.052109 5342562.0 151.073257 92839.671875 169.033218 162362.203125 169.062622 22971126.0 186.089188 234732.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016290351 PEPMASS=152.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-ethyl-2-pyridineethanol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(CCO)nc1 INCHI=InChI=1S/C9H13NO/c1-2-8-3-4-9(5-6-11)10-7-8/h3-4,7,11H,2,5-6H2,1H3 INCHIAUX=OUJMXIPHUCDRAS-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290351 SCANS=9614 79.055092 28011.429688 91.05455 9756.259766 92.550987 19129.880859 95.049728 8186.959961 95.363892 6281.680176 102.044296 7124.569824 104.050018 17526.619141 106.065613 117846.3125 106.072144 10201.889648 118.065857 33415.339844 119.073273 1318815.75 121.088516 63525.308594 124.075958 61231.828125 134.063354 15165.379883 134.069427 23585.929688 134.075333 79335.726562 134.079559 57183.660156 134.096573 11293970.0 134.113358 65700.960938 134.117706 84958.21875 134.123795 26348.050781 134.129822 12083.30957 134.141968 10682.830078 152.059525 10460.009766 152.07428 27908.929688 152.081406 78229.8125 152.086548 53361.460938 152.107071 10751763.0 152.127365 68218.429688 152.132645 80034.296875 152.14003 23139.619141 152.147476 9185.740234 152.154251 20345.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016290353 PEPMASS=152.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-ethyl-2-pyridineethanol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(CCO)nc1 INCHI=InChI=1S/C9H13NO/c1-2-8-3-4-9(5-6-11)10-7-8/h3-4,7,11H,2,5-6H2,1H3 INCHIAUX=OUJMXIPHUCDRAS-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290353 SCANS=9615 54.03516 6930.140137 57.770069 5326.149902 65.039719 6333.959961 69.016541 5381.209961 75.125717 6328.629883 77.039368 9537.269531 79.05497 27856.150391 91.05513 15282.230469 92.049889 9549.80957 92.550179 15118.099609 92.555077 11302.330078 95.049606 11180.830078 96.045097 7062.379883 97.216339 6282.009766 104.050079 22743.910156 105.057838 9177.870117 106.065498 165042.65625 118.065613 27718.810547 119.073242 1844934.5 121.0886 88097.59375 122.059349 9832.339844 124.075821 76048.726562 132.080536 12286.730469 133.088684 10440.5 134.051788 12495.120117 134.06337 15501.120117 134.068954 31965.009766 134.075455 101681.71875 134.079651 94684.601562 134.096542 15075026.0 134.11348 78440.390625 134.117798 119216.65625 134.123627 42270.101562 134.1297 18182.580078 134.135605 17624.619141 152.066757 15964.870117 152.073822 31671.490234 152.081528 100207.28125 152.08667 92567.703125 152.10704 14357289.0 152.127472 75924.921875 152.132736 105554.351562 152.140015 38835.53125 152.146973 17127.109375 152.154465 21726.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016290355 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-buten-1-ol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC=CCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24O3/c1-5-6-11-20-17(19)13(4)14-7-9-15(10-8-14)16(18)12(2)3/h5-10,12-13,16,18H,11H2,1-4H3 INCHIAUX=KUZWPIMHBYVOFK-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290355 SCANS=9616 52.462189 1169.680054 55.055111 8429.44043 56.855671 1116.77002 73.06559 8143.169922 78.586372 1364.819946 81.070267 2971.340088 91.054916 20101.939453 91.076012 3941.909912 92.551231 1747.47998 99.159607 1469.02002 105.070198 5348.47998 115.054527 4887.549805 117.070198 90706.039062 128.062546 2298.209961 129.069992 4275.839844 130.077942 2559.439941 131.085754 18417.839844 132.763504 1619.890015 144.093567 3086.26001 149.023499 12278.389648 150.100555 1603.76001 159.089828 4643.569824 159.116867 647160.1875 199.504822 1407.98999 245.153564 45428.828125 245.178619 2433.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016290357 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-pentanol (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-5-6-7-12-21-18(20)14(4)15-8-10-16(11-9-15)17(19)13(2)3/h8-11,13-14,17,19H,5-7,12H2,1-4H3 INCHIAUX=OWOUBCHXJLCRDQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290357 SCANS=9617 51.585331 1333.709961 55.018829 16755.369141 55.055199 12081.019531 57.034222 1457.670044 57.07085 10021.389648 67.055054 16296.519531 69.070633 18730.5 71.04966 2925.689941 71.086189 2383.179932 76.909027 1423.589966 77.26899 1651.439941 79.054939 18091.880859 81.034142 3887.97998 81.070587 28811.119141 83.049911 8754.740234 83.086243 14366.740234 85.028976 3114.689941 85.06546 2592.790039 85.101852 39699.800781 91.054741 17620.259766 92.55011 10325.929688 92.556297 3283.449951 93.070488 26750.580078 95.049667 33825.0 95.086037 27777.849609 97.028809 2743.25 97.065109 7049.350098 97.101791 7630.009766 99.04438 7326.859863 99.080757 3574.800049 102.172043 1929.959961 105.070343 19675.140625 107.04966 10252.80957 107.085983 33542.839844 109.04985 1821.47998 109.065018 7178.149902 109.101608 21370.710938 111.044357 10816.839844 111.080917 8298.509766 113.059647 2331.330078 113.096481 68972.578125 113.103218 1182.800049 113.104553 2073.550049 114.091568 1857.550049 117.070343 9143.55957 119.085701 21539.359375 121.065262 8421.790039 121.10144 24313.759766 123.080833 10770.19043 123.11692 8719.0 125.059883 2861.850098 125.096313 12455.259766 129.069885 3817.580078 131.085754 18847.890625 133.101227 26403.539062 135.080811 7692.330078 135.116943 22514.189453 137.096207 9093.139648 139.07515 2063.030029 139.111664 11337.549805 140.106888 3221.01001 141.090668 2026.089966 141.127365 2171.620117 145.101196 21858.730469 147.080414 16788.359375 147.117142 9699.69043 149.023407 42467.308594 149.096191 25453.039062 149.132385 7837.02002 151.111862 12419.490234 152.143631 2792.840088 153.091125 6654.410156 153.127655 7645.0 155.106537 16009.360352 157.101151 2044.26001 159.080078 1950.949951 159.11676 15485.179688 161.058777 2356.669922 161.096054 4479.939941 161.132751 4749.589844 163.11171 85285.210938 163.12265 1655.77002 163.148666 3250.48999 165.090836 7219.47998 165.12735 56576.839844 167.106964 7723.620117 167.143097 3743.679932 169.1008 3681.48999 169.122284 22457.539062 170.117554 18531.650391 170.153641 1614.680054 171.117096 2677.409912 173.095993 2937.48999 173.132416 5061.669922 175.14827 2363.969971 177.127121 13732.980469 179.106827 4143.350098 179.143021 7666.149902 180.138046 5326.709961 181.122223 29108.939453 183.117218 3397.149902 183.136902 1814.47998 187.112091 6021.549805 189.111618 3256.129883 189.128265 1986.660034 191.105682 2531.97998 191.143188 12147.269531 193.122223 6573.490234 195.137604 4621.310059 197.1548 1536.930054 198.14888 19895.359375 201.127151 2729.070068 205.122467 10252.860352 207.13826 2320.280029 207.174316 6251.439941 215.179062 4605.910156 219.065506 2990.919922 219.137161 2323.850098 219.21022 3308.949951 223.13266 40599.609375 229.195358 15555.709961 233.189911 3332.540039 237.149063 2723.919922 237.22052 2737.360107 239.179535 3347.669922 247.205475 132959.3125 257.189697 16552.689453 265.216187 30985.599609 274.215729 2735.909912 275.20047 140578.640625 292.226532 15814.660156 293.210876 217223.4375 306.425629 1820.699951 310.064453 1924.01001 310.236908 6610.740234 310.292206 3438.189941 310.792725 2325.610107 311.033752 1896.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016290359 PEPMASS=382.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,9-nonanediol (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCCCCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H36O4/c1-17(2)21(24)20-13-11-19(12-14-20)18(3)22(25)26-16-10-8-6-4-5-7-9-15-23/h11-14,17-18,21,23-24H,4-10,15-16H2,1-3H3 INCHIAUX=KXDXOSPRPKZBIX-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2972 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290359 SCANS=9618 55.055149 641450.875 57.070702 336903.25 59.04974 75199.40625 64.068123 59941.890625 67.055054 126125.117188 68.592697 61621.089844 69.066856 129544.90625 69.070717 3106842.0 69.073799 58039.730469 71.27845 56483.039062 72.026817 52980.199219 81.070549 199311.0625 83.081467 124633.617188 83.086212 1624007.875 91.054741 573961.25 92.551064 278978.09375 92.55632 59269.890625 98.182907 63716.160156 105.070473 692890.4375 107.049721 321208.4375 107.32103 67114.65625 115.054611 232313.71875 117.070229 9887591.0 119.08593 376935.03125 123.117241 118212.242188 125.13279 720617.75 126.542747 68485.0 128.0625 110358.023438 129.069901 757699.0625 130.077835 138483.671875 131.085678 1594707.5 135.080399 139815.609375 143.085587 145120.453125 143.143097 741830.25 144.093292 269427.40625 144.525406 77387.703125 145.101273 81787.367188 147.080521 4349611.5 151.074905 149534.515625 157.10112 151820.5 159.059158 80641.367188 159.081406 221763.515625 159.08963 605687.8125 159.095016 517482.53125 159.116913 90206616.0 159.138077 425013.34375 159.144455 664519.1875 159.167969 106479.859375 161.132477 2476454.5 163.075256 1636231.875 163.088898 88977.921875 171.116974 102602.460938 177.091095 257482.78125 187.111847 1870216.0 205.122421 4547074.5 207.138382 201210.640625 272.514832 65930.65625 283.241516 240595.046875 301.252808 215567.125 329.24762 167254.65625 347.258148 1159083.375 END IONS BEGIN IONS TITLE=CCMSLIB00016290361 PEPMASS=315.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methylpyrimidin-5-ol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ncc(OC(=O)C(C)c2ccc(C(O)C(C)C)cc2)cn1 INCHI=InChI=1S/C18H22N2O3/c1-11(2)17(21)15-7-5-14(6-8-15)12(3)18(22)23-16-9-19-13(4)20-10-16/h5-12,17,21H,1-4H3 INCHIAUX=BAIAUPKKCDHGTM-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290361 SCANS=9619 61.01667 2309.0 70.029572 15384.349609 71.050209 4043.610107 83.060982 5267.649902 83.701988 3086.850098 84.044937 8535.080078 92.553192 6127.680176 92.916229 2804.179932 105.070343 36280.21875 111.026154 6288.680176 111.039688 27322.140625 111.043289 25462.300781 111.055687 4635762.5 111.068413 26259.289062 111.071732 34380.800781 111.076019 9118.040039 111.089546 4837.419922 117.069977 6132.75 120.043442 3313.649902 134.0728 43199.671875 135.08046 6825.359863 159.116714 7899.930176 177.127441 114029.382812 187.111954 12248.490234 277.209534 3666.620117 297.159393 25639.189453 301.932556 3561.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016290364 PEPMASS=294.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_N,N-dimethylaminoethanol (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C)N(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H27NO3/c1-11(2)16(19)15-9-7-14(8-10-15)12(3)17(20)21-13(4)18(5)6/h7-13,16,19H,1-6H3 INCHIAUX=NIFQYLXKYMFBSB-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290364 SCANS=9620 50.73875 27820.609375 51.257839 23040.859375 51.419731 20986.580078 56.050369 53008.828125 57.058311 58458.71875 62.28627 33288.570312 70.062233 39450.578125 70.065933 501581.78125 71.04998 1109069.5 71.053993 47508.890625 72.073257 140936.1875 72.074913 93090.070312 72.081596 20495584.0 72.088173 136991.84375 72.089867 138060.0 72.092293 56179.769531 73.02916 449628.125 73.065712 29989.25 73.550423 67349.953125 76.309372 26228.300781 79.055 281512.15625 88.076347 114899.96875 90.092003 3565691.75 91.054893 469187.53125 92.548569 30987.210938 92.553574 46033.070312 93.070549 207056.8125 103.055283 39122.878906 105.070351 6556731.5 106.078522 31011.140625 107.049553 633885.875 107.085693 242602.0625 110.757973 26061.189453 113.770607 24836.050781 114.049278 32334.169922 115.05526 25849.679688 117.070213 624493.6875 119.07444 32730.849609 119.085777 58453.78125 121.064987 261969.90625 131.085419 42865.71875 133.064865 171551.375 133.101166 181520.125 134.072723 4527038.0 134.094971 235041.984375 135.08049 1073210.25 145.065063 171189.90625 149.132919 56482.671875 152.070358 53746.441406 152.106812 164786.28125 159.116776 741842.4375 161.132782 155549.34375 177.095703 304779.125 177.127426 17413234.0 177.159454 110416.59375 177.168594 48452.878906 183.61293 27282.439453 187.111801 1184682.25 191.069916 70744.523438 224.479492 29765.599609 231.138138 720827.0 233.153168 317629.84375 249.148483 17882178.0 249.202225 100152.5625 276.195892 2101363.25 276.219604 44429.140625 294.137024 185310.84375 294.150726 107154.179688 294.206451 24137970.0 294.238464 831345.1875 294.262878 94731.828125 294.275177 169723.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016290366 PEPMASS=361.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_9-decen-1-ol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H36O3/c1-5-6-7-8-9-10-11-12-17-26-23(25)19(4)20-13-15-21(16-14-20)22(24)18(2)3/h5,13-16,18-19,22,24H,1,6-12,17H2,2-4H3 INCHIAUX=VHBNFSPFYPXKDF-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:3009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290366 SCANS=9621 52.435421 44781.851562 55.052719 91756.65625 55.055149 987469.125 57.07066 197800.21875 59.050079 76461.242188 69.070709 696384.0625 77.039223 62112.320312 77.978432 59602.210938 81.070503 161530.515625 83.086197 2409322.5 83.091293 119169.328125 85.186707 61188.878906 91.054764 839987.5625 92.551933 319411.46875 97.101738 719818.375 105.070328 472553.5625 107.049431 251826.125 110.103989 55688.769531 115.054703 316608.8125 117.07019 11924041.0 118.077766 76909.078125 119.085854 390585.4375 128.062454 124836.96875 129.069977 960239.125 130.077713 199836.0 131.085678 1562386.125 133.100693 85074.828125 135.0802 105869.09375 143.085312 79429.953125 144.093491 470005.09375 147.080505 3121090.75 147.089783 49921.199219 157.101578 160297.5 157.159134 78240.953125 159.074402 103234.320312 159.089523 419998.8125 159.116882 68954608.0 159.138016 388306.71875 159.144409 465794.34375 159.152145 215912.390625 161.132416 1646157.0 163.062393 104289.898438 163.075302 1419188.25 171.116623 77649.601562 177.090897 164216.984375 187.111633 705802.1875 205.122391 1427151.75 363.591553 59423.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290368 PEPMASS=378.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_9-decen-1-ol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H36O3/c1-5-6-7-8-9-10-11-12-17-26-23(25)19(4)20-13-15-21(16-14-20)22(24)18(2)3/h5,13-16,18-19,22,24H,1,6-12,17H2,2-4H3 INCHIAUX=VHBNFSPFYPXKDF-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290368 SCANS=9622 55.055061 36518.910156 55.362309 8696.110352 56.014179 8367.120117 57.070671 14474.0 58.066051 198314.8125 65.544006 23810.660156 69.070557 21732.539062 71.049942 92229.21875 73.065697 65624.101562 79.054916 19137.380859 81.070847 12138.719727 81.882896 8948.150391 83.086151 57617.46875 84.044792 12967.900391 84.081383 154458.21875 86.097076 407598.9375 91.054977 50428.128906 92.549088 45652.761719 92.555443 33701.148438 97.101646 29355.660156 103.123367 123502.289062 105.070328 620227.9375 107.049538 41857.269531 107.085777 15334.25 108.436287 11580.049805 117.070168 292781.78125 119.085693 161203.1875 121.065132 14070.179688 129.018646 25627.470703 129.070801 23798.810547 129.082474 45063.710938 129.086487 33737.160156 129.102402 6436606.0 129.122299 43942.761719 131.085602 37855.851562 133.101303 37975.480469 134.072708 212056.28125 135.080109 81699.109375 145.064636 52507.089844 147.080444 124042.25 156.149628 174771.09375 159.116882 2308321.0 161.132462 241670.890625 162.091232 135071.1875 163.075211 27709.669922 174.160187 380249.5 177.096466 19761.359375 177.127396 3237637.75 178.122604 230413.46875 185.081787 14722.209961 187.097824 7627.180176 187.11171 484912.03125 190.122818 44269.648438 196.82457 10727.879883 202.122711 11679.740234 204.101944 29250.269531 205.122208 80640.34375 206.1539 13792.169922 211.064392 10870.320312 218.116653 16309.389648 219.125824 28072.390625 232.169479 538671.5 244.169861 239495.21875 246.185272 18893.669922 250.16011 15595.480469 250.180008 925394.875 262.12262 48238.179688 262.136261 35390.929688 262.180084 6740073.5 262.237823 40578.769531 289.226959 106945.578125 307.165924 26123.669922 307.237854 4307034.5 333.216919 158665.28125 378.274933 1105591.875 END IONS BEGIN IONS TITLE=CCMSLIB00016290370 PEPMASS=468.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2,6-diphenylphenol (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1c(-c2ccccc2)cccc1-c1ccccc1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C31H30O3/c1-21(2)29(32)26-19-17-23(18-20-26)22(3)31(33)34-30-27(24-11-6-4-7-12-24)15-10-16-28(30)25-13-8-5-9-14-25/h4-22,29,32H,1-3H3 INCHIAUX=MCTXLGAASWZKJP-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:3098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290370 SCANS=9623 55.055038 611037.6875 59.9053 107327.273438 70.706779 105034.546875 71.049919 340797.8125 73.065491 301104.375 75.878616 94613.203125 76.14444 115552.898438 76.181892 106219.570312 79.055099 145995.71875 80.547379 102888.78125 81.070236 130151.132812 91.054787 1685111.125 92.548317 270780.375 92.554733 496131.625 105.070312 9845597.0 107.049011 137610.96875 107.086357 106676.492188 107.782631 122374.367188 115.054466 641435.0625 117.07019 17964402.0 118.077927 403854.34375 119.085747 161839.78125 121.064827 152037.015625 129.070114 440595.25 130.078064 272222.875 131.085602 2640855.5 134.072739 1798414.25 135.080276 241241.40625 144.09317 549611.5625 145.064713 441576.375 145.101349 413804.1875 152.985306 118156.070312 157.101166 114908.953125 159.064636 116209.15625 159.082031 248889.375 159.089569 673124.5 159.116867 98489328.0 159.138031 576736.25 159.144485 601657.5 177.12738 10298523.0 187.111923 250330.078125 227.08522 272310.8125 228.093231 933414.9375 229.101059 2406496.25 232.087265 208828.5 245.097137 147248.359375 247.111526 3772894.75 259.111053 1035275.3125 273.090698 546281.5625 273.126556 986848.5 287.142731 1984961.375 335.209198 119792.03125 363.173981 444706.03125 379.173401 134035.703125 391.436096 121756.976562 401.631653 127508.9375 415.204193 486079.28125 433.217194 1791514.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290371 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_methallyl-alcohol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)COC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24O3/c1-11(2)10-20-17(19)13(5)14-6-8-15(9-7-14)16(18)12(3)4/h6-9,12-13,16,18H,1,10H2,2-5H3 INCHIAUX=POANFYVAVTVNAB-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290371 SCANS=9624 52.462189 1169.680054 55.055111 8429.44043 56.855671 1116.77002 73.06559 8143.169922 78.586372 1364.819946 81.070267 2971.340088 91.054916 20101.939453 91.076012 3941.909912 92.551231 1747.47998 99.159607 1469.02002 105.070198 5348.47998 115.054527 4887.549805 117.070198 90706.039062 128.062546 2298.209961 129.069992 4275.839844 130.077942 2559.439941 131.085754 18417.839844 132.763504 1619.890015 144.093567 3086.26001 149.023499 12278.389648 150.100555 1603.76001 159.089828 4643.569824 159.116867 647160.1875 199.504822 1407.98999 245.153564 45428.828125 245.178619 2433.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016290373 PEPMASS=384.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_7-hydroxycoumarine (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1ccc2ccc(=O)oc2c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C22H22O5/c1-13(2)21(24)17-6-4-15(5-7-17)14(3)22(25)26-18-10-8-16-9-11-20(23)27-19(16)12-18/h4-14,21,24H,1-3H3 INCHIAUX=PBUQLCJOYBYIER-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290373 SCANS=9625 51.023998 72802.617188 60.25285 64685.660156 62.91431 60638.890625 65.039658 71584.726562 73.055267 67821.742188 77.039352 149745.484375 91.054817 1879652.875 92.550621 387890.0625 105.070107 231586.6875 107.049561 3334807.25 107.056847 167826.796875 115.054024 156691.03125 117.062042 146495.640625 117.07019 2838344.5 117.077332 52996.070312 118.077553 171557.46875 119.049469 4786445.0 119.06205 98144.921875 127.258553 75862.898438 131.085449 556237.875 134.072754 138758.921875 135.044022 473961.25 144.09404 94978.773438 145.636246 83326.148438 159.089935 107787.039062 159.116898 20785686.0 162.994507 196226.953125 163.002213 350074.15625 163.01059 1138206.75 163.016312 984320.1875 163.038971 163138000.0 163.061569 737327.4375 163.067459 1239987.25 163.075424 419773.0625 163.091431 148928.546875 177.127396 647211.0625 187.111649 246253.0625 224.408295 75732.40625 257.623322 82773.992188 349.109375 56743.351562 349.143341 5242355.5 380.408508 86390.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016290376 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC1CCCN1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-8-6-14(7-9-15)13(3)18(21)22-11-16-5-4-10-19-16/h6-9,12-13,16-17,19-20H,4-5,10-11H2,1-3H3 INCHIAUX=VTGKEQPLKFCHGH-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290376 SCANS=9626 52.84029 112337.46875 55.05513 1257142.5 56.050381 1250380.5 57.034401 175177.046875 59.804359 136548.21875 61.472 126666.5625 67.055023 232123.984375 71.049957 1613130.625 73.065613 2658528.0 79.055229 257532.0625 82.065697 208839.359375 84.081467 22998770.0 91.054779 927980.3125 92.549698 663209.375 93.070442 186636.828125 100.07621 360563.90625 102.091843 48504336.0 104.238426 147043.796875 105.07032 14968719.0 107.049698 991937.1875 107.085823 318020.875 110.06057 558913.875 117.070236 1202062.375 121.065376 250201.875 128.060944 323590.46875 128.07077 10781185.0 131.085693 164127.640625 133.06456 199080.46875 133.101425 528790.75 134.072693 5340290.5 135.080582 1611316.625 146.097198 211854.546875 149.132828 188621.9375 159.116867 13742633.0 169.25769 162460.09375 177.12738 33884244.0 187.11174 469153.6875 195.341217 184448.828125 200.143784 841436.125 216.138412 1520559.0 228.138123 2572915.5 234.149139 1545755.875 246.148422 304210.90625 247.740845 140800.265625 270.185211 4357758.5 276.639526 159754.9375 288.195709 46228524.0 306.206177 25381404.0 309.195587 170346.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016290378 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC1CCCN1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-8-6-14(7-9-15)13(3)18(21)22-11-16-5-4-10-19-16/h6-9,12-13,16-17,19-20H,4-5,10-11H2,1-3H3 INCHIAUX=VTGKEQPLKFCHGH-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290378 SCANS=9627 50.189739 65799.992188 51.23415 63457.359375 55.055241 182673.390625 56.050522 501155.0 57.034119 73301.953125 57.070808 120524.101562 57.092201 58786.449219 58.503639 53039.878906 67.055138 432786.0 71.050003 1118132.75 73.065536 136427.265625 79.05497 258732.4375 82.065903 182317.78125 84.081451 9621883.0 85.065437 1091679.125 91.05484 533751.6875 92.552727 275923.78125 93.070587 204040.203125 100.076134 703989.625 102.077843 319944.1875 102.080627 240582.09375 102.091827 40963464.0 103.054703 77370.703125 105.070297 6859963.0 107.049667 646521.3125 107.086037 271549.34375 111.044609 131998.234375 117.070084 1040254.3125 119.085808 980788.8125 121.065376 181028.171875 128.07077 2153644.0 131.085495 142481.953125 133.065292 136502.96875 133.101151 235940.578125 134.072708 4634641.5 135.08075 909748.3125 159.116837 6793455.5 161.132492 1610896.625 170.76532 75465.140625 177.127396 17822128.0 187.111877 279446.21875 230.116318 105776.34375 234.149017 169540.09375 270.185059 385124.9375 288.195648 24663578.0 288.408844 69422.796875 288.928253 78032.203125 306.206146 8759635.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290380 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_(S)-pyrrolodine-2-ylmethanol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC1CCCN1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-8-6-14(7-9-15)13(3)18(21)22-11-16-5-4-10-19-16/h6-9,12-13,16-17,19-20H,4-5,10-11H2,1-3H3 INCHIAUX=VTGKEQPLKFCHGH-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290380 SCANS=9628 50.04163 3100.649902 52.780739 3453.290039 55.055092 13296.120117 56.050419 67830.34375 60.50452 3556.379883 67.055023 11481.200195 71.049927 34947.660156 75.81469 4094.850098 79.054939 7949.160156 80.902893 3705.27002 82.065689 10015.5 84.081482 2186776.5 91.055023 21508.330078 92.549622 4712.350098 92.554649 6545.720215 93.07045 7023.930176 100.076218 41126.53125 102.084793 9277.429688 102.091843 325079.46875 102.098953 8950.379883 105.070343 200642.59375 106.204651 4150.850098 107.049713 13404.110352 107.085899 6667.359863 117.07029 38569.75 120.264977 3830.439941 121.064903 7179.560059 123.092056 7306.759766 124.292458 4535.350098 129.360519 3946.949951 131.085587 6101.060059 133.064835 6776.629883 133.101257 6951.549805 134.062424 8812.790039 134.072708 167161.46875 135.080582 33956.929688 145.064972 12441.209961 159.105118 4541.660156 159.116837 199357.828125 161.132721 18065.089844 163.086441 43262.210938 164.090439 47009.058594 170.131821 4474.259766 177.127426 543157.25 187.111877 63863.199219 190.123474 5161.870117 204.108154 16699.960938 252.064209 4040.850098 253.774323 5432.100098 270.240997 6369.77002 271.675934 4029.300049 288.195709 756842.625 306.205475 374660.75 306.228699 153459.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016290382 PEPMASS=361.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-menthol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H36O3/c1-14(2)20-12-7-16(5)13-21(20)26-23(25)17(6)18-8-10-19(11-9-18)22(24)15(3)4/h8-11,14-17,20-22,24H,7,12-13H2,1-6H3/t16-,17?,20+,21-,22?/m1/s1 INCHIAUX=JOHCIJPESONFRM-LCSVJOTRSA-N PUBMED=OH_IBU_New_OH.mzML:scan:3009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290382 SCANS=9629 52.435421 44781.851562 55.052719 91756.65625 55.055149 987469.125 57.07066 197800.21875 59.050079 76461.242188 69.070709 696384.0625 77.039223 62112.320312 77.978432 59602.210938 81.070503 161530.515625 83.086197 2409322.5 83.091293 119169.328125 85.186707 61188.878906 91.054764 839987.5625 92.551933 319411.46875 97.101738 719818.375 105.070328 472553.5625 107.049431 251826.125 110.103989 55688.769531 115.054703 316608.8125 117.07019 11924041.0 118.077766 76909.078125 119.085854 390585.4375 128.062454 124836.96875 129.069977 960239.125 130.077713 199836.0 131.085678 1562386.125 133.100693 85074.828125 135.0802 105869.09375 143.085312 79429.953125 144.093491 470005.09375 147.080505 3121090.75 147.089783 49921.199219 157.101578 160297.5 157.159134 78240.953125 159.074402 103234.320312 159.089523 419998.8125 159.116882 68954608.0 159.138016 388306.71875 159.144409 465794.34375 159.152145 215912.390625 161.132416 1646157.0 163.062393 104289.898438 163.075302 1419188.25 171.116623 77649.601562 177.090897 164216.984375 187.111633 705802.1875 205.122391 1427151.75 363.591553 59423.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290384 PEPMASS=378.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_L-menthol (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H36O3/c1-14(2)20-12-7-16(5)13-21(20)26-23(25)17(6)18-8-10-19(11-9-18)22(24)15(3)4/h8-11,14-17,20-22,24H,7,12-13H2,1-6H3/t16-,17?,20+,21-,22?/m1/s1 INCHIAUX=JOHCIJPESONFRM-LCSVJOTRSA-N PUBMED=OH_IBU_New_OH.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290384 SCANS=9630 55.055061 36518.910156 55.362309 8696.110352 56.014179 8367.120117 57.070671 14474.0 58.066051 198314.8125 65.544006 23810.660156 69.070557 21732.539062 71.049942 92229.21875 73.065697 65624.101562 79.054916 19137.380859 81.070847 12138.719727 81.882896 8948.150391 83.086151 57617.46875 84.044792 12967.900391 84.081383 154458.21875 86.097076 407598.9375 91.054977 50428.128906 92.549088 45652.761719 92.555443 33701.148438 97.101646 29355.660156 103.123367 123502.289062 105.070328 620227.9375 107.049538 41857.269531 107.085777 15334.25 108.436287 11580.049805 117.070168 292781.78125 119.085693 161203.1875 121.065132 14070.179688 129.018646 25627.470703 129.070801 23798.810547 129.082474 45063.710938 129.086487 33737.160156 129.102402 6436606.0 129.122299 43942.761719 131.085602 37855.851562 133.101303 37975.480469 134.072708 212056.28125 135.080109 81699.109375 145.064636 52507.089844 147.080444 124042.25 156.149628 174771.09375 159.116882 2308321.0 161.132462 241670.890625 162.091232 135071.1875 163.075211 27709.669922 174.160187 380249.5 177.096466 19761.359375 177.127396 3237637.75 178.122604 230413.46875 185.081787 14722.209961 187.097824 7627.180176 187.11171 484912.03125 190.122818 44269.648438 196.82457 10727.879883 202.122711 11679.740234 204.101944 29250.269531 205.122208 80640.34375 206.1539 13792.169922 211.064392 10870.320312 218.116653 16309.389648 219.125824 28072.390625 232.169479 538671.5 244.169861 239495.21875 246.185272 18893.669922 250.16011 15595.480469 250.180008 925394.875 262.12262 48238.179688 262.136261 35390.929688 262.180084 6740073.5 262.237823 40578.769531 289.226959 106945.578125 307.165924 26123.669922 307.237854 4307034.5 333.216919 158665.28125 378.274933 1105591.875 END IONS BEGIN IONS TITLE=CCMSLIB00016290386 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methyl-1-butanol (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-12(2)10-11-21-18(20)14(5)15-6-8-16(9-7-15)17(19)13(3)4/h6-9,12-14,17,19H,10-11H2,1-5H3 INCHIAUX=ORUZXDLMNMJIFW-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290386 SCANS=9631 51.585331 1333.709961 55.018829 16755.369141 55.055199 12081.019531 57.034222 1457.670044 57.07085 10021.389648 67.055054 16296.519531 69.070633 18730.5 71.04966 2925.689941 71.086189 2383.179932 76.909027 1423.589966 77.26899 1651.439941 79.054939 18091.880859 81.034142 3887.97998 81.070587 28811.119141 83.049911 8754.740234 83.086243 14366.740234 85.028976 3114.689941 85.06546 2592.790039 85.101852 39699.800781 91.054741 17620.259766 92.55011 10325.929688 92.556297 3283.449951 93.070488 26750.580078 95.049667 33825.0 95.086037 27777.849609 97.028809 2743.25 97.065109 7049.350098 97.101791 7630.009766 99.04438 7326.859863 99.080757 3574.800049 102.172043 1929.959961 105.070343 19675.140625 107.04966 10252.80957 107.085983 33542.839844 109.04985 1821.47998 109.065018 7178.149902 109.101608 21370.710938 111.044357 10816.839844 111.080917 8298.509766 113.059647 2331.330078 113.096481 68972.578125 113.103218 1182.800049 113.104553 2073.550049 114.091568 1857.550049 117.070343 9143.55957 119.085701 21539.359375 121.065262 8421.790039 121.10144 24313.759766 123.080833 10770.19043 123.11692 8719.0 125.059883 2861.850098 125.096313 12455.259766 129.069885 3817.580078 131.085754 18847.890625 133.101227 26403.539062 135.080811 7692.330078 135.116943 22514.189453 137.096207 9093.139648 139.07515 2063.030029 139.111664 11337.549805 140.106888 3221.01001 141.090668 2026.089966 141.127365 2171.620117 145.101196 21858.730469 147.080414 16788.359375 147.117142 9699.69043 149.023407 42467.308594 149.096191 25453.039062 149.132385 7837.02002 151.111862 12419.490234 152.143631 2792.840088 153.091125 6654.410156 153.127655 7645.0 155.106537 16009.360352 157.101151 2044.26001 159.080078 1950.949951 159.11676 15485.179688 161.058777 2356.669922 161.096054 4479.939941 161.132751 4749.589844 163.11171 85285.210938 163.12265 1655.77002 163.148666 3250.48999 165.090836 7219.47998 165.12735 56576.839844 167.106964 7723.620117 167.143097 3743.679932 169.1008 3681.48999 169.122284 22457.539062 170.117554 18531.650391 170.153641 1614.680054 171.117096 2677.409912 173.095993 2937.48999 173.132416 5061.669922 175.14827 2363.969971 177.127121 13732.980469 179.106827 4143.350098 179.143021 7666.149902 180.138046 5326.709961 181.122223 29108.939453 183.117218 3397.149902 183.136902 1814.47998 187.112091 6021.549805 189.111618 3256.129883 189.128265 1986.660034 191.105682 2531.97998 191.143188 12147.269531 193.122223 6573.490234 195.137604 4621.310059 197.1548 1536.930054 198.14888 19895.359375 201.127151 2729.070068 205.122467 10252.860352 207.13826 2320.280029 207.174316 6251.439941 215.179062 4605.910156 219.065506 2990.919922 219.137161 2323.850098 219.21022 3308.949951 223.13266 40599.609375 229.195358 15555.709961 233.189911 3332.540039 237.149063 2723.919922 237.22052 2737.360107 239.179535 3347.669922 247.205475 132959.3125 257.189697 16552.689453 265.216187 30985.599609 274.215729 2735.909912 275.20047 140578.640625 292.226532 15814.660156 293.210876 217223.4375 306.425629 1820.699951 310.064453 1924.01001 310.236908 6610.740234 310.292206 3438.189941 310.792725 2325.610107 311.033752 1896.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016290388 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-buten-1-ol (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C17H24O3/c1-5-6-11-20-17(19)13(4)14-7-9-15(10-8-14)16(18)12(2)3/h5,7-10,12-13,16,18H,1,6,11H2,2-4H3 INCHIAUX=JVPADSDAQNYAJI-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290388 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290388 SCANS=9632 52.462189 1169.680054 55.055111 8429.44043 56.855671 1116.77002 73.06559 8143.169922 78.586372 1364.819946 81.070267 2971.340088 91.054916 20101.939453 91.076012 3941.909912 92.551231 1747.47998 99.159607 1469.02002 105.070198 5348.47998 115.054527 4887.549805 117.070198 90706.039062 128.062546 2298.209961 129.069992 4275.839844 130.077942 2559.439941 131.085754 18417.839844 132.763504 1619.890015 144.093567 3086.26001 149.023499 12278.389648 150.100555 1603.76001 159.089828 4643.569824 159.116867 647160.1875 199.504822 1407.98999 245.153564 45428.828125 245.178619 2433.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016290389 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_2-methyl-2-butanol (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)(C)OC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-7-18(5,6)21-17(20)13(4)14-8-10-15(11-9-14)16(19)12(2)3/h8-13,16,19H,7H2,1-6H3 INCHIAUX=RPSIZXHXLKLWRM-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290389 SCANS=9633 51.585331 1333.709961 55.018829 16755.369141 55.055199 12081.019531 57.034222 1457.670044 57.07085 10021.389648 67.055054 16296.519531 69.070633 18730.5 71.04966 2925.689941 71.086189 2383.179932 76.909027 1423.589966 77.26899 1651.439941 79.054939 18091.880859 81.034142 3887.97998 81.070587 28811.119141 83.049911 8754.740234 83.086243 14366.740234 85.028976 3114.689941 85.06546 2592.790039 85.101852 39699.800781 91.054741 17620.259766 92.55011 10325.929688 92.556297 3283.449951 93.070488 26750.580078 95.049667 33825.0 95.086037 27777.849609 97.028809 2743.25 97.065109 7049.350098 97.101791 7630.009766 99.04438 7326.859863 99.080757 3574.800049 102.172043 1929.959961 105.070343 19675.140625 107.04966 10252.80957 107.085983 33542.839844 109.04985 1821.47998 109.065018 7178.149902 109.101608 21370.710938 111.044357 10816.839844 111.080917 8298.509766 113.059647 2331.330078 113.096481 68972.578125 113.103218 1182.800049 113.104553 2073.550049 114.091568 1857.550049 117.070343 9143.55957 119.085701 21539.359375 121.065262 8421.790039 121.10144 24313.759766 123.080833 10770.19043 123.11692 8719.0 125.059883 2861.850098 125.096313 12455.259766 129.069885 3817.580078 131.085754 18847.890625 133.101227 26403.539062 135.080811 7692.330078 135.116943 22514.189453 137.096207 9093.139648 139.07515 2063.030029 139.111664 11337.549805 140.106888 3221.01001 141.090668 2026.089966 141.127365 2171.620117 145.101196 21858.730469 147.080414 16788.359375 147.117142 9699.69043 149.023407 42467.308594 149.096191 25453.039062 149.132385 7837.02002 151.111862 12419.490234 152.143631 2792.840088 153.091125 6654.410156 153.127655 7645.0 155.106537 16009.360352 157.101151 2044.26001 159.080078 1950.949951 159.11676 15485.179688 161.058777 2356.669922 161.096054 4479.939941 161.132751 4749.589844 163.11171 85285.210938 163.12265 1655.77002 163.148666 3250.48999 165.090836 7219.47998 165.12735 56576.839844 167.106964 7723.620117 167.143097 3743.679932 169.1008 3681.48999 169.122284 22457.539062 170.117554 18531.650391 170.153641 1614.680054 171.117096 2677.409912 173.095993 2937.48999 173.132416 5061.669922 175.14827 2363.969971 177.127121 13732.980469 179.106827 4143.350098 179.143021 7666.149902 180.138046 5326.709961 181.122223 29108.939453 183.117218 3397.149902 183.136902 1814.47998 187.112091 6021.549805 189.111618 3256.129883 189.128265 1986.660034 191.105682 2531.97998 191.143188 12147.269531 193.122223 6573.490234 195.137604 4621.310059 197.1548 1536.930054 198.14888 19895.359375 201.127151 2729.070068 205.122467 10252.860352 207.13826 2320.280029 207.174316 6251.439941 215.179062 4605.910156 219.065506 2990.919922 219.137161 2323.850098 219.21022 3308.949951 223.13266 40599.609375 229.195358 15555.709961 233.189911 3332.540039 237.149063 2723.919922 237.22052 2737.360107 239.179535 3347.669922 247.205475 132959.3125 257.189697 16552.689453 265.216187 30985.599609 274.215729 2735.909912 275.20047 140578.640625 292.226532 15814.660156 293.210876 217223.4375 306.425629 1820.699951 310.064453 1924.01001 310.236908 6610.740234 310.292206 3438.189941 310.792725 2325.610107 311.033752 1896.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016290391 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_piperidin-4-ol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC1CCNCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-6-4-14(5-7-15)13(3)18(21)22-16-8-10-19-11-9-16/h4-7,12-13,16-17,19-20H,8-11H2,1-3H3 INCHIAUX=NDFFGUVVDGXYJQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290391 SCANS=9634 52.84029 112337.46875 55.05513 1257142.5 56.050381 1250380.5 57.034401 175177.046875 59.804359 136548.21875 61.472 126666.5625 67.055023 232123.984375 71.049957 1613130.625 73.065613 2658528.0 79.055229 257532.0625 82.065697 208839.359375 84.081467 22998770.0 91.054779 927980.3125 92.549698 663209.375 93.070442 186636.828125 100.07621 360563.90625 102.091843 48504336.0 104.238426 147043.796875 105.07032 14968719.0 107.049698 991937.1875 107.085823 318020.875 110.06057 558913.875 117.070236 1202062.375 121.065376 250201.875 128.060944 323590.46875 128.07077 10781185.0 131.085693 164127.640625 133.06456 199080.46875 133.101425 528790.75 134.072693 5340290.5 135.080582 1611316.625 146.097198 211854.546875 149.132828 188621.9375 159.116867 13742633.0 169.25769 162460.09375 177.12738 33884244.0 187.11174 469153.6875 195.341217 184448.828125 200.143784 841436.125 216.138412 1520559.0 228.138123 2572915.5 234.149139 1545755.875 246.148422 304210.90625 247.740845 140800.265625 270.185211 4357758.5 276.639526 159754.9375 288.195709 46228524.0 306.206177 25381404.0 309.195587 170346.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016290393 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_piperidin-4-ol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC1CCNCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-6-4-14(5-7-15)13(3)18(21)22-16-8-10-19-11-9-16/h4-7,12-13,16-17,19-20H,8-11H2,1-3H3 INCHIAUX=NDFFGUVVDGXYJQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290393 SCANS=9635 50.189739 65799.992188 51.23415 63457.359375 55.055241 182673.390625 56.050522 501155.0 57.034119 73301.953125 57.070808 120524.101562 57.092201 58786.449219 58.503639 53039.878906 67.055138 432786.0 71.050003 1118132.75 73.065536 136427.265625 79.05497 258732.4375 82.065903 182317.78125 84.081451 9621883.0 85.065437 1091679.125 91.05484 533751.6875 92.552727 275923.78125 93.070587 204040.203125 100.076134 703989.625 102.077843 319944.1875 102.080627 240582.09375 102.091827 40963464.0 103.054703 77370.703125 105.070297 6859963.0 107.049667 646521.3125 107.086037 271549.34375 111.044609 131998.234375 117.070084 1040254.3125 119.085808 980788.8125 121.065376 181028.171875 128.07077 2153644.0 131.085495 142481.953125 133.065292 136502.96875 133.101151 235940.578125 134.072708 4634641.5 135.08075 909748.3125 159.116837 6793455.5 161.132492 1610896.625 170.76532 75465.140625 177.127396 17822128.0 187.111877 279446.21875 230.116318 105776.34375 234.149017 169540.09375 270.185059 385124.9375 288.195648 24663578.0 288.408844 69422.796875 288.928253 78032.203125 306.206146 8759635.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290395 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_piperidin-4-ol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC1CCNCC1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H27NO3/c1-12(2)17(20)15-6-4-14(5-7-15)13(3)18(21)22-16-8-10-19-11-9-16/h4-7,12-13,16-17,19-20H,8-11H2,1-3H3 INCHIAUX=NDFFGUVVDGXYJQ-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290395 SCANS=9636 50.04163 3100.649902 52.780739 3453.290039 55.055092 13296.120117 56.050419 67830.34375 60.50452 3556.379883 67.055023 11481.200195 71.049927 34947.660156 75.81469 4094.850098 79.054939 7949.160156 80.902893 3705.27002 82.065689 10015.5 84.081482 2186776.5 91.055023 21508.330078 92.549622 4712.350098 92.554649 6545.720215 93.07045 7023.930176 100.076218 41126.53125 102.084793 9277.429688 102.091843 325079.46875 102.098953 8950.379883 105.070343 200642.59375 106.204651 4150.850098 107.049713 13404.110352 107.085899 6667.359863 117.07029 38569.75 120.264977 3830.439941 121.064903 7179.560059 123.092056 7306.759766 124.292458 4535.350098 129.360519 3946.949951 131.085587 6101.060059 133.064835 6776.629883 133.101257 6951.549805 134.062424 8812.790039 134.072708 167161.46875 135.080582 33956.929688 145.064972 12441.209961 159.105118 4541.660156 159.116837 199357.828125 161.132721 18065.089844 163.086441 43262.210938 164.090439 47009.058594 170.131821 4474.259766 177.127426 543157.25 187.111877 63863.199219 190.123474 5161.870117 204.108154 16699.960938 252.064209 4040.850098 253.774323 5432.100098 270.240997 6369.77002 271.675934 4029.300049 288.195709 756842.625 306.205475 374660.75 306.228699 153459.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016290398 PEPMASS=383.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-(1-piperazino)phenol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Oc1cccc(N2CCNCC2)c1)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C23H30N2O3/c1-16(2)22(26)19-9-7-18(8-10-19)17(3)23(27)28-21-6-4-5-20(15-21)25-13-11-24-12-14-25/h4-10,15-17,22,24,26H,11-14H2,1-3H3 INCHIAUX=UZBWLGKSZGBESA-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290398 SCANS=9637 50.765141 22623.570312 51.394241 20485.140625 51.396679 19437.449219 55.05518 36017.53125 65.039757 33503.769531 71.04641 48009.390625 71.04998 614809.4375 77.039146 30464.0 79.054893 151532.40625 79.48571 23195.849609 91.054817 386725.34375 92.549232 85472.65625 92.555367 68389.703125 93.070396 100644.65625 95.049744 32211.439453 105.070343 3281433.5 105.076332 36602.621094 107.049591 318397.28125 107.085617 127296.578125 117.062019 50376.609375 117.070213 958807.125 121.064781 102734.742188 122.060226 129868.796875 128.668167 30191.289062 131.085815 170139.5625 133.065002 91812.320312 133.101227 102174.59375 134.060242 388996.71875 134.072632 2485188.75 134.080841 38776.898438 135.070236 44002.230469 135.080551 529616.4375 136.075745 3584721.75 148.07547 154150.25 149.070786 31345.150391 149.132812 28864.220703 159.089798 59942.851562 159.116852 10460502.0 162.091537 236921.328125 176.093552 34778.28125 177.104187 1483144.125 177.127365 11068918.0 179.075943 58190.21875 179.085068 174437.265625 179.09169 131393.78125 179.117859 25467402.0 179.143707 145435.78125 179.150452 183344.734375 205.097229 124243.34375 230.153412 39847.53125 232.121292 91940.132812 248.164566 70188.46875 256.169037 67054.453125 274.179962 51364.441406 322.179749 240210.234375 340.190979 221792.609375 349.712463 31440.339844 365.100006 46127.230469 365.22229 10837622.0 383.23291 839935.25 384.363281 33456.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016290400 PEPMASS=356.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_5-ethyl-2-pyridineethanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(CCOC(=O)C(C)c2ccc(C(O)C(C)C)cc2)nc1 INCHI=InChI=1S/C22H29NO3/c1-5-17-6-11-20(23-14-17)12-13-26-22(25)16(4)18-7-9-19(10-8-18)21(24)15(2)3/h6-11,14-16,21,24H,5,12-13H2,1-4H3 INCHIAUX=BSBMLJDYCGDCHO-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290400 SCANS=9638 55.055069 48235.019531 64.018509 42339.21875 64.910957 46300.699219 67.889236 43539.578125 71.049911 623021.75 77.039543 68769.953125 79.055061 279012.59375 84.550949 56692.46875 86.522186 47930.269531 91.054901 529531.6875 92.548828 141755.578125 92.555061 194527.75 93.070251 156533.390625 97.822998 58005.71875 103.055153 52022.421875 105.07029 3823037.25 105.08078 79509.148438 106.06546 128939.0 107.049583 292090.0625 107.085869 148629.265625 117.07029 1275571.375 118.066109 78408.773438 119.073151 1897785.5 119.085854 83423.046875 121.064941 154087.484375 124.075668 73602.078125 131.085327 337343.375 131.094223 51764.699219 132.080917 110754.710938 133.064545 110442.273438 133.101227 123790.59375 134.063828 78049.75 134.073914 2850088.25 134.096497 40974408.0 134.112778 244255.140625 134.117615 298212.40625 134.123764 114842.132812 134.147675 56040.648438 135.080368 578788.8125 144.093048 94901.546875 145.064804 444398.875 152.081451 128751.726562 152.10701 20533290.0 159.116806 8140218.5 177.127365 8802821.0 187.111694 3815840.0 338.211151 15196871.0 342.047516 59310.671875 356.221771 3483556.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290402 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_neopentyl-alcohol (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(C)(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-12(2)16(19)15-9-7-14(8-10-15)13(3)17(20)21-11-18(4,5)6/h7-10,12-13,16,19H,11H2,1-6H3 INCHIAUX=HMKNSPQCXRJVGU-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:2888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290402 SCANS=9639 51.585331 1333.709961 55.018829 16755.369141 55.055199 12081.019531 57.034222 1457.670044 57.07085 10021.389648 67.055054 16296.519531 69.070633 18730.5 71.04966 2925.689941 71.086189 2383.179932 76.909027 1423.589966 77.26899 1651.439941 79.054939 18091.880859 81.034142 3887.97998 81.070587 28811.119141 83.049911 8754.740234 83.086243 14366.740234 85.028976 3114.689941 85.06546 2592.790039 85.101852 39699.800781 91.054741 17620.259766 92.55011 10325.929688 92.556297 3283.449951 93.070488 26750.580078 95.049667 33825.0 95.086037 27777.849609 97.028809 2743.25 97.065109 7049.350098 97.101791 7630.009766 99.04438 7326.859863 99.080757 3574.800049 102.172043 1929.959961 105.070343 19675.140625 107.04966 10252.80957 107.085983 33542.839844 109.04985 1821.47998 109.065018 7178.149902 109.101608 21370.710938 111.044357 10816.839844 111.080917 8298.509766 113.059647 2331.330078 113.096481 68972.578125 113.103218 1182.800049 113.104553 2073.550049 114.091568 1857.550049 117.070343 9143.55957 119.085701 21539.359375 121.065262 8421.790039 121.10144 24313.759766 123.080833 10770.19043 123.11692 8719.0 125.059883 2861.850098 125.096313 12455.259766 129.069885 3817.580078 131.085754 18847.890625 133.101227 26403.539062 135.080811 7692.330078 135.116943 22514.189453 137.096207 9093.139648 139.07515 2063.030029 139.111664 11337.549805 140.106888 3221.01001 141.090668 2026.089966 141.127365 2171.620117 145.101196 21858.730469 147.080414 16788.359375 147.117142 9699.69043 149.023407 42467.308594 149.096191 25453.039062 149.132385 7837.02002 151.111862 12419.490234 152.143631 2792.840088 153.091125 6654.410156 153.127655 7645.0 155.106537 16009.360352 157.101151 2044.26001 159.080078 1950.949951 159.11676 15485.179688 161.058777 2356.669922 161.096054 4479.939941 161.132751 4749.589844 163.11171 85285.210938 163.12265 1655.77002 163.148666 3250.48999 165.090836 7219.47998 165.12735 56576.839844 167.106964 7723.620117 167.143097 3743.679932 169.1008 3681.48999 169.122284 22457.539062 170.117554 18531.650391 170.153641 1614.680054 171.117096 2677.409912 173.095993 2937.48999 173.132416 5061.669922 175.14827 2363.969971 177.127121 13732.980469 179.106827 4143.350098 179.143021 7666.149902 180.138046 5326.709961 181.122223 29108.939453 183.117218 3397.149902 183.136902 1814.47998 187.112091 6021.549805 189.111618 3256.129883 189.128265 1986.660034 191.105682 2531.97998 191.143188 12147.269531 193.122223 6573.490234 195.137604 4621.310059 197.1548 1536.930054 198.14888 19895.359375 201.127151 2729.070068 205.122467 10252.860352 207.13826 2320.280029 207.174316 6251.439941 215.179062 4605.910156 219.065506 2990.919922 219.137161 2323.850098 219.21022 3308.949951 223.13266 40599.609375 229.195358 15555.709961 233.189911 3332.540039 237.149063 2723.919922 237.22052 2737.360107 239.179535 3347.669922 247.205475 132959.3125 257.189697 16552.689453 265.216187 30985.599609 274.215729 2735.909912 275.20047 140578.640625 292.226532 15814.660156 293.210876 217223.4375 306.425629 1820.699951 310.064453 1924.01001 310.236908 6610.740234 310.292206 3438.189941 310.792725 2325.610107 311.033752 1896.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016290404 PEPMASS=266.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_ethanolamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCN)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C15H23NO3/c1-10(2)14(17)13-6-4-12(5-7-13)11(3)15(18)19-9-8-16/h4-7,10-11,14,17H,8-9,16H2,1-3H3 INCHIAUX=BDACXLQGOJGEJZ-UHFFFAOYSA-N PUBMED=OH_IBU_New_OH.mzML:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290404 SCANS=9640 50.649269 2933.929932 53.039551 6164.759766 55.055111 83259.242188 55.057541 6396.029785 60.04525 7519.439941 62.040192 5373.649902 62.060928 1339599.875 62.067322 6524.5 63.911209 3636.709961 67.054878 3910.649902 70.029541 34080.789062 71.049942 176777.34375 71.086113 4064.5 72.044861 4854.899902 73.029137 8884.730469 73.065582 118773.84375 77.039703 12958.650391 78.046967 6142.290039 79.054916 65959.570312 81.070686 20724.359375 88.040024 21365.099609 91.05024 4260.830078 91.054817 250314.703125 92.062607 4908.350098 92.550034 11526.580078 93.070534 34010.890625 103.054832 15419.040039 105.055847 7416.540039 105.07032 1377360.75 106.078308 4352.370117 107.042542 9166.94043 107.049561 112782.773438 107.085709 52631.609375 115.05423 28371.029297 117.070198 664398.0625 119.0858 965842.25 119.103699 5313.149902 121.06517 32991.679688 121.101677 9468.099609 123.092377 5137.839844 124.095123 8839.389648 128.061813 7070.160156 129.069687 20341.109375 130.07785 17118.669922 131.085526 144645.53125 132.093475 6797.120117 133.064804 38488.359375 133.101227 118493.140625 134.072693 1009843.9375 135.072342 3433.419922 135.080429 186815.390625 144.093399 35448.539062 145.064926 21255.740234 145.100403 6364.0 149.132477 9892.740234 157.100937 13448.55957 159.081528 15729.370117 159.089462 47141.941406 159.094971 39242.261719 159.116867 7022176.0 159.138062 35205.429688 159.144302 50945.21875 159.152161 19476.740234 159.15976 10852.69043 161.132431 304684.3125 165.103928 4860.0 176.107376 24147.300781 177.094681 28633.060547 177.101624 15319.070312 177.12738 3562808.5 177.152985 22878.810547 177.159302 27549.410156 187.111557 39645.359375 188.107208 6300.779785 190.087158 9087.160156 194.117752 9836.570312 206.117737 9508.570312 220.133041 5116.22998 230.153931 146733.640625 231.137909 595926.4375 248.164413 2231238.0 248.183746 41365.839844 248.20462 12379.410156 248.217422 17553.119141 249.148697 33862.941406 266.172882 6157.009766 266.231018 50866.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016290406 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-17(12-21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=MTSKGCLMEBVUIC-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290406 SCANS=9641 55.05497 1863.0 57.16658 1206.609985 58.878422 1284.369995 69.145729 1137.349976 78.320747 1215.319946 79.054871 2724.159912 81.066383 1880.609985 81.070618 25860.0 92.547699 2515.47998 92.554123 8474.610352 98.981041 1270.75 99.08107 13500.200195 105.070686 2445.909912 117.070213 24380.599609 117.091347 12395.179688 118.073158 2614.0 123.092003 4544.109863 124.095078 2068.530029 129.102539 2246.050049 131.085785 2016.410034 159.116928 183112.625 160.120132 21897.0 177.126968 2174.419922 234.174988 1631.959961 237.64534 1851.810059 272.783691 1628.300049 294.187561 2618.280029 303.195251 2746.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016290408 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(CO)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-17(12-21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=MTSKGCLMEBVUIC-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290408 SCANS=9642 53.78157 1171.199951 55.055111 3981.909912 57.034328 2966.030029 63.091061 1432.670044 74.834793 1574.920044 79.055008 17208.130859 81.070618 135906.0625 82.963852 1458.72998 84.272522 1995.530029 86.097237 1534.0 87.785393 1459.619995 90.977654 2133.110107 91.054802 5541.060059 92.551781 9295.129883 99.080978 105090.898438 105.07016 8752.75 107.0494 3605.889893 108.134933 1546.060059 115.054703 3794.26001 117.070229 82428.5 117.09137 85534.078125 117.100021 2892.199951 119.085953 2502.01001 123.091316 2109.76001 129.070145 3175.879883 129.102646 2206.629883 131.085449 12065.419922 134.072876 3508.889893 144.09314 4411.089844 147.080872 5864.209961 159.089859 4964.5 159.116898 843982.875 159.15213 3112.600098 163.07518 6818.009766 177.127274 15062.280273 187.111969 3206.530029 205.122498 9200.120117 220.933929 2702.050049 231.140198 2806.51001 303.195251 70594.25 339.450348 1666.040039 348.610809 1943.140015 359.665741 1665.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016290410 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-12-17(21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=VPSJDVSOFOTDEC-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290410 SCANS=9643 55.05497 1863.0 57.16658 1206.609985 58.878422 1284.369995 69.145729 1137.349976 78.320747 1215.319946 79.054871 2724.159912 81.066383 1880.609985 81.070618 25860.0 92.547699 2515.47998 92.554123 8474.610352 98.981041 1270.75 99.08107 13500.200195 105.070686 2445.909912 117.070213 24380.599609 117.091347 12395.179688 118.073158 2614.0 123.092003 4544.109863 124.095078 2068.530029 129.102539 2246.050049 131.085785 2016.410034 159.116928 183112.625 160.120132 21897.0 177.126968 2174.419922 234.174988 1631.959961 237.64534 1851.810059 272.783691 1628.300049 294.187561 2618.280029 303.195251 2746.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016290412 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCC(O)CCCCO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-12-17(21)6-4-5-11-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=VPSJDVSOFOTDEC-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290412 SCANS=9644 53.78157 1171.199951 55.055111 3981.909912 57.034328 2966.030029 63.091061 1432.670044 74.834793 1574.920044 79.055008 17208.130859 81.070618 135906.0625 82.963852 1458.72998 84.272522 1995.530029 86.097237 1534.0 87.785393 1459.619995 90.977654 2133.110107 91.054802 5541.060059 92.551781 9295.129883 99.080978 105090.898438 105.07016 8752.75 107.0494 3605.889893 108.134933 1546.060059 115.054703 3794.26001 117.070229 82428.5 117.09137 85534.078125 117.100021 2892.199951 119.085953 2502.01001 123.091316 2109.76001 129.070145 3175.879883 129.102646 2206.629883 131.085449 12065.419922 134.072876 3508.889893 144.09314 4411.089844 147.080872 5864.209961 159.089859 4964.5 159.116898 843982.875 159.15213 3112.600098 163.07518 6818.009766 177.127274 15062.280273 187.111969 3206.530029 205.122498 9200.120117 220.933929 2702.050049 231.140198 2806.51001 303.195251 70594.25 339.450348 1666.040039 348.610809 1943.140015 359.665741 1665.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016290414 PEPMASS=339.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-11-5-4-6-17(21)12-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=YUZRYWLVGAONFH-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290414 SCANS=9645 55.05497 1863.0 57.16658 1206.609985 58.878422 1284.369995 69.145729 1137.349976 78.320747 1215.319946 79.054871 2724.159912 81.066383 1880.609985 81.070618 25860.0 92.547699 2515.47998 92.554123 8474.610352 98.981041 1270.75 99.08107 13500.200195 105.070686 2445.909912 117.070213 24380.599609 117.091347 12395.179688 118.073158 2614.0 123.092003 4544.109863 124.095078 2068.530029 129.102539 2246.050049 131.085785 2016.410034 159.116928 183112.625 160.120132 21897.0 177.126968 2174.419922 234.174988 1631.959961 237.64534 1851.810059 272.783691 1628.300049 294.187561 2618.280029 303.195251 2746.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016290416 PEPMASS=356.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1,2,6-trihydroxyl-hexane (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OCCCCC(O)CO)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C19H30O5/c1-13(2)18(22)16-9-7-15(8-10-16)14(3)19(23)24-11-5-4-6-17(21)12-20/h7-10,13-14,17-18,20-22H,4-6,11-12H2,1-3H3 INCHIAUX=YUZRYWLVGAONFH-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290416 SCANS=9646 53.78157 1171.199951 55.055111 3981.909912 57.034328 2966.030029 63.091061 1432.670044 74.834793 1574.920044 79.055008 17208.130859 81.070618 135906.0625 82.963852 1458.72998 84.272522 1995.530029 86.097237 1534.0 87.785393 1459.619995 90.977654 2133.110107 91.054802 5541.060059 92.551781 9295.129883 99.080978 105090.898438 105.07016 8752.75 107.0494 3605.889893 108.134933 1546.060059 115.054703 3794.26001 117.070229 82428.5 117.09137 85534.078125 117.100021 2892.199951 119.085953 2502.01001 123.091316 2109.76001 129.070145 3175.879883 129.102646 2206.629883 131.085449 12065.419922 134.072876 3508.889893 144.09314 4411.089844 147.080872 5864.209961 159.089859 4964.5 159.116898 843982.875 159.15213 3112.600098 163.07518 6818.009766 177.127274 15062.280273 187.111969 3206.530029 205.122498 9200.120117 220.933929 2702.050049 231.140198 2806.51001 303.195251 70594.25 339.450348 1666.040039 348.610809 1943.140015 359.665741 1665.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016290418 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_1-pentanol (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCOC(=O)C(C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-5-6-7-12-21-18(20)14(4)15-8-10-16(11-9-15)17(19)13(2)3/h8-11,13-14,17,19H,5-7,12H2,1-4H3 INCHIAUX=OWOUBCHXJLCRDQ-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290418 SCANS=9647 55.01878 16116.919922 55.053089 2109.639893 55.05521 21681.089844 57.070801 158816.578125 57.073689 4707.819824 59.04985 2771.340088 67.055061 46926.691406 67.058617 2488.570068 69.034103 2183.040039 69.070686 23312.050781 71.04982 5917.439941 71.086472 2628.909912 79.054962 37291.179688 81.034119 8055.649902 81.070557 77309.96875 81.074333 1368.26001 81.659401 2407.550049 83.049759 8858.620117 83.086182 27638.460938 84.08139 4082.909912 85.029007 4933.029785 85.065483 7278.930176 85.101707 4432.819824 91.054718 42159.640625 92.553284 17263.419922 93.070473 59918.621094 95.04969 64282.570312 95.086052 43312.808594 97.029007 6210.140137 97.065277 12412.94043 97.101624 8303.900391 98.096817 2639.879883 99.044518 6896.149902 99.081459 3002.889893 105.070251 55911.160156 107.0495 27984.410156 107.08593 51136.320312 109.06514 23776.669922 109.094643 3704.570068 109.101601 55713.03125 109.109093 2743.620117 111.044357 10396.469727 111.080673 16490.419922 113.060181 2884.409912 113.096443 6699.359863 117.070084 38488.601562 119.085701 34572.929688 121.065353 17154.580078 121.092667 2261.080078 121.101463 77815.242188 121.108322 1853.099976 123.080544 14347.919922 123.117104 28737.630859 125.059731 2812.209961 125.096367 12836.25 126.091408 21128.509766 127.075256 4440.209961 127.111893 208261.625 127.12571 3159.97998 128.10704 8810.780273 129.070084 7393.72998 131.085678 78192.390625 131.095551 4215.560059 131.2798 2105.820068 133.064896 22972.960938 133.101227 25012.630859 135.08046 12848.370117 135.116776 34586.78125 137.05925 5219.990234 137.096161 8039.02002 137.13205 3924.340088 138.0905 2899.719971 139.075317 26140.839844 139.111313 5866.459961 141.069748 2653.439941 143.085815 2981.679932 144.066666 2246.620117 145.064011 2428.209961 145.101181 52187.371094 147.080353 8410.030273 147.116852 56748.480469 149.023254 7453.740234 149.096161 285203.0625 149.132538 4194.209961 150.091431 7346.290039 151.075439 20883.210938 151.111465 5171.080078 153.091263 4953.22998 153.127518 4194.310059 155.086182 2583.409912 155.14296 4788.680176 156.101898 20798.880859 157.085938 5336.200195 159.116821 36987.121094 161.096054 6011.950195 161.132614 10095.780273 162.10379 7178.029785 163.074356 2925.22998 163.111633 65522.871094 163.1483 6590.72998 165.090836 7907.839844 165.12709 21575.359375 166.12265 31544.109375 167.107132 11330.889648 169.100372 4178.75 169.122147 12904.540039 169.158691 3354.169922 173.096161 6785.810059 173.132248 12900.110352 174.112747 19046.369141 175.096802 4509.819824 175.110794 5265.839844 177.091125 9736.139648 177.127151 27859.789062 178.098511 2489.280029 179.106888 7920.75 179.126755 4304.029785 179.142929 149449.6875 181.122406 6547.02002 181.158234 3004.070068 183.120041 3284.699951 183.13768 38128.941406 187.111389 6456.720215 191.106705 38122.609375 191.142914 9085.400391 193.122375 6003.200195 193.158707 9497.620117 194.154251 10078.639648 195.101562 3521.939941 195.138443 12945.969727 196.132858 2807.449951 201.127426 3882.419922 203.178986 2828.699951 205.122391 9411.55957 205.160248 2771.570068 207.137192 4209.939941 208.134003 2543.409912 209.117126 19867.470703 215.144547 2493.959961 215.179153 5885.439941 219.21077 8515.25 223.13237 5162.140137 229.194931 47484.621094 231.174606 9289.360352 231.210556 4268.430176 233.190201 15988.120117 239.179153 4652.430176 247.20549 736037.625 249.221146 3116.26001 251.199692 12589.0 257.190277 28574.710938 265.216034 21953.990234 274.216034 8415.959961 275.200439 369817.125 276.568146 2601.399902 292.226837 51720.621094 293.210876 204747.34375 293.259247 3538.669922 310.236084 5929.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016290420 PEPMASS=310.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=1-hydroxyIbuprofen_3-methyl-2-butanol (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)OC(C)C(C)C)c1ccc(C(O)C(C)C)cc1 INCHI=InChI=1S/C18H28O3/c1-11(2)14(6)21-18(20)13(5)15-7-9-16(10-8-15)17(19)12(3)4/h7-14,17,19H,1-6H3 INCHIAUX=FTXNHPNGIBBUFD-UHFFFAOYSA-N PUBMED=OH_IBU_Straight_OH.mzML:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290420 SCANS=9648 55.01878 16116.919922 55.053089 2109.639893 55.05521 21681.089844 57.070801 158816.578125 57.073689 4707.819824 59.04985 2771.340088 67.055061 46926.691406 67.058617 2488.570068 69.034103 2183.040039 69.070686 23312.050781 71.04982 5917.439941 71.086472 2628.909912 79.054962 37291.179688 81.034119 8055.649902 81.070557 77309.96875 81.074333 1368.26001 81.659401 2407.550049 83.049759 8858.620117 83.086182 27638.460938 84.08139 4082.909912 85.029007 4933.029785 85.065483 7278.930176 85.101707 4432.819824 91.054718 42159.640625 92.553284 17263.419922 93.070473 59918.621094 95.04969 64282.570312 95.086052 43312.808594 97.029007 6210.140137 97.065277 12412.94043 97.101624 8303.900391 98.096817 2639.879883 99.044518 6896.149902 99.081459 3002.889893 105.070251 55911.160156 107.0495 27984.410156 107.08593 51136.320312 109.06514 23776.669922 109.094643 3704.570068 109.101601 55713.03125 109.109093 2743.620117 111.044357 10396.469727 111.080673 16490.419922 113.060181 2884.409912 113.096443 6699.359863 117.070084 38488.601562 119.085701 34572.929688 121.065353 17154.580078 121.092667 2261.080078 121.101463 77815.242188 121.108322 1853.099976 123.080544 14347.919922 123.117104 28737.630859 125.059731 2812.209961 125.096367 12836.25 126.091408 21128.509766 127.075256 4440.209961 127.111893 208261.625 127.12571 3159.97998 128.10704 8810.780273 129.070084 7393.72998 131.085678 78192.390625 131.095551 4215.560059 131.2798 2105.820068 133.064896 22972.960938 133.101227 25012.630859 135.08046 12848.370117 135.116776 34586.78125 137.05925 5219.990234 137.096161 8039.02002 137.13205 3924.340088 138.0905 2899.719971 139.075317 26140.839844 139.111313 5866.459961 141.069748 2653.439941 143.085815 2981.679932 144.066666 2246.620117 145.064011 2428.209961 145.101181 52187.371094 147.080353 8410.030273 147.116852 56748.480469 149.023254 7453.740234 149.096161 285203.0625 149.132538 4194.209961 150.091431 7346.290039 151.075439 20883.210938 151.111465 5171.080078 153.091263 4953.22998 153.127518 4194.310059 155.086182 2583.409912 155.14296 4788.680176 156.101898 20798.880859 157.085938 5336.200195 159.116821 36987.121094 161.096054 6011.950195 161.132614 10095.780273 162.10379 7178.029785 163.074356 2925.22998 163.111633 65522.871094 163.1483 6590.72998 165.090836 7907.839844 165.12709 21575.359375 166.12265 31544.109375 167.107132 11330.889648 169.100372 4178.75 169.122147 12904.540039 169.158691 3354.169922 173.096161 6785.810059 173.132248 12900.110352 174.112747 19046.369141 175.096802 4509.819824 175.110794 5265.839844 177.091125 9736.139648 177.127151 27859.789062 178.098511 2489.280029 179.106888 7920.75 179.126755 4304.029785 179.142929 149449.6875 181.122406 6547.02002 181.158234 3004.070068 183.120041 3284.699951 183.13768 38128.941406 187.111389 6456.720215 191.106705 38122.609375 191.142914 9085.400391 193.122375 6003.200195 193.158707 9497.620117 194.154251 10078.639648 195.101562 3521.939941 195.138443 12945.969727 196.132858 2807.449951 201.127426 3882.419922 203.178986 2828.699951 205.122391 9411.55957 205.160248 2771.570068 207.137192 4209.939941 208.134003 2543.409912 209.117126 19867.470703 215.144547 2493.959961 215.179153 5885.439941 219.21077 8515.25 223.13237 5162.140137 229.194931 47484.621094 231.174606 9289.360352 231.210556 4268.430176 233.190201 15988.120117 239.179153 4652.430176 247.20549 736037.625 249.221146 3116.26001 251.199692 12589.0 257.190277 28574.710938 265.216034 21953.990234 274.216034 8415.959961 275.200439 369817.125 276.568146 2601.399902 292.226837 51720.621094 293.210876 204747.34375 293.259247 3538.669922 310.236084 5929.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016290422 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=l-carnitine-hydrochloride (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=caroboxyibuprofen.mzML:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290422 SCANS=9649 54.1828 1873.160034 56.959869 1808.310059 57.034451 29746.919922 58.065891 23458.980469 59.071419 3549.300049 59.074081 10153.580078 59.812599 2090.98999 60.081699 469541.09375 60.084099 7196.72998 60.089951 2433.550049 62.453308 2100.629883 73.514977 2052.330078 84.960297 5979.319824 85.029114 464959.75 92.553719 3364.590088 102.091858 470613.40625 102.970711 3078.570068 103.025162 8592.129883 103.028214 7317.299805 103.039467 1404845.125 103.050919 7844.399902 103.053581 11679.589844 103.066429 2710.389893 107.858467 2539.209961 120.98114 2881.179932 121.05043 31379.539062 133.064377 5150.459961 133.965012 2275.23999 144.065536 2634.810059 162.053345 4616.5 162.067093 12363.959961 162.084137 22187.050781 162.090027 21838.529297 162.112534 4449080.5 162.123093 76096.546875 162.134186 27370.730469 162.140625 32974.878906 162.148727 12122.30957 162.16449 4606.720215 163.04921 2899.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016290424 PEPMASS=184.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=l-carnitine-hydrochloride (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=caroboxyibuprofen.mzML:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290424 SCANS=9650 51.171551 1423.619995 57.435322 1267.97998 58.47723 1306.930054 92.549896 5897.439941 92.555817 3295.149902 125.01162 2332.350098 125.021149 93754.71875 125.02803 1451.349976 125.03064 2084.25 131.974365 3056.969971 132.976074 2071.25 143.03241 2381.72998 149.579773 1555.380005 166.048264 1752.02002 177.242035 1814.619995 184.094559 37583.96875 184.110474 3012.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016290426 PEPMASS=374.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=naproxene_carnitine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(OC(C[N+](C)(C)C)CC(O)=O)[C@H](C1=CC2=CC=C(OC)C=C2C=C1)C INCHI=InChI=1S/C21H27NO5/c1-14(21(25)27-19(12-20(23)24)13-22(2,3)4)15-6-7-17-11-18(26-5)9-8-16(17)10-15/h6-11,14,19H,12-13H2,1-5H3/p+1/t14-,19?/m0/s1 INCHIAUX=XQYUSTVAKUEKTG-KTQQKIMGSA-O PUBMED=Naproxen_carnitine.mzML:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290426 SCANS=9651 57.03442 51996.429688 60.07869 15142.370117 60.081661 268644.25 63.143829 8616.629883 67.506317 9390.330078 84.081444 27515.509766 85.018379 28519.539062 85.029053 4855463.0 85.032928 92849.140625 92.55368 19247.949219 103.039688 14387.700195 110.480057 10082.469727 115.767197 10161.400391 129.069412 12720.519531 129.078384 23826.859375 138.203506 10483.480469 142.077545 14798.55957 144.090302 13978.769531 144.101913 376127.9375 152.062073 15868.740234 153.06955 161454.46875 154.077667 197474.734375 155.085495 143356.9375 156.057037 16900.849609 157.064697 16648.550781 158.073318 49834.878906 165.805344 11531.950195 169.064682 27899.400391 170.07254 734208.4375 170.08757 23281.740234 171.080612 29539.179688 185.061386 50399.738281 185.096039 7995923.0 185.130432 41377.519531 198.293045 10118.610352 199.112259 13823.69043 216.078079 13972.230469 231.101456 1245525.625 315.122314 1004687.0 340.605042 11319.110352 346.283569 10219.480469 374.195953 3191568.75 374.230835 68690.617188 391.492157 11146.360352 END IONS BEGIN IONS TITLE=CCMSLIB00016290429 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=naproxene (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C([C@H](C1=CC2=CC=C(OC)C=C2C=C1)C)O INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 INCHIAUX=CMWTZPSULFXXJA-VIFPVBQESA-N PUBMED=Naproxen_carnitine.mzML:scan:2129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290429 SCANS=9652 63.245781 12361.660156 92.553467 39249.660156 115.054268 133913.34375 128.062225 92580.179688 129.069946 145189.484375 141.06958 102574.34375 142.077454 182943.671875 143.049271 71253.726562 144.056244 24811.240234 145.064621 20657.679688 152.061584 132986.234375 153.069778 1102224.0 154.077621 1144255.0 154.090469 32196.230469 155.049179 54834.429688 155.07254 29850.009766 155.085434 798170.5 156.057434 117707.171875 157.064835 143251.296875 158.072601 686230.875 167.085526 21791.089844 169.064697 280293.3125 170.072479 4019567.75 171.080307 103224.96875 181.075607 131504.578125 184.087448 82637.382812 185.061264 141936.0625 185.06926 85562.453125 185.095978 21423350.0 185.130219 134406.421875 186.099701 81474.671875 198.067276 20305.130859 230.940521 24309.060547 231.064362 49861.660156 231.101303 762367.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016290431 PEPMASS=248.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=naproxene (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C([C@H](C1=CC2=CC=C(OC)C=C2C=C1)C)O INCHI=InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 INCHIAUX=CMWTZPSULFXXJA-VIFPVBQESA-N PUBMED=Naproxen_carnitine.mzML:scan:2087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290431 SCANS=9653 54.575241 14273.830078 57.7747 28025.730469 58.09832 15734.549805 61.196079 18433.119141 62.79089 15447.879883 73.515762 17639.25 86.505272 16145.959961 87.162682 17507.0 89.634407 16090.370117 92.149803 15766.360352 92.553398 25131.220703 108.412033 17633.310547 115.053902 94887.179688 128.06218 71846.726562 129.069962 105042.28125 129.932541 17353.990234 141.069656 81105.21875 142.077621 130165.40625 143.049423 27854.289062 152.061584 85065.507812 153.05719 40748.398438 153.069855 969561.1875 154.077606 1031412.625 154.090378 30267.070312 155.050034 35263.269531 155.072357 28355.470703 155.08548 828828.125 156.057465 130926.023438 157.064377 126312.710938 157.101257 26745.800781 158.072632 745261.1875 159.080383 31529.410156 167.085571 23536.660156 169.06485 150265.703125 170.07254 3815168.25 171.080048 114908.40625 181.075607 90459.21875 183.080826 24467.099609 184.088776 46475.730469 185.014313 21585.839844 185.032196 56185.269531 185.061401 236266.390625 185.069107 161712.078125 185.096069 39816252.0 185.13063 259188.71875 185.150406 58793.25 185.168945 32798.46875 213.091141 45105.621094 216.075623 20348.609375 231.053986 57211.609375 231.063782 146162.921875 231.07196 39811.140625 231.101456 11099803.0 231.139648 65191.648438 231.149063 88250.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016290433 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Naproxen_carnitine.mzML:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290433 SCANS=9654 57.03437 283271.59375 57.725739 12556.200195 58.063221 48622.328125 58.06636 424660.96875 59.07365 192326.703125 60.075378 61006.199219 60.081661 7502205.5 60.086529 29168.550781 60.088051 51512.679688 61.02932 46862.148438 66.044708 11103.669922 67.88221 10431.290039 71.250092 11927.540039 75.388893 13781.280273 83.061073 10457.339844 85.012352 15201.070312 85.018463 64986.261719 85.020561 53645.820312 85.02903 7881749.0 85.039757 48485.289062 86.097008 33849.109375 92.550797 38673.511719 98.380814 12380.19043 100.112778 15961.959961 102.077858 46894.269531 102.080978 52302.121094 102.086456 113579.65625 102.091797 7691921.0 103.017029 35408.429688 103.021103 63011.148438 103.025146 184134.703125 103.028412 153853.453125 103.034058 447250.40625 103.039398 24725412.0 103.050827 110017.289062 103.053719 137006.140625 103.065689 26645.169922 111.091888 28555.75 121.049889 28237.160156 123.092484 14062.040039 125.605911 22257.910156 154.134033 44231.421875 162.052139 63101.71875 162.059952 27882.650391 162.068008 107491.570312 162.076111 185321.90625 162.084381 625502.125 162.089966 538254.5625 162.112411 79658136.0 162.134628 333028.375 162.140747 524581.1875 162.149048 200661.734375 162.156448 78753.15625 162.164902 87506.773438 162.17363 18108.320312 162.179993 25623.990234 162.196426 21983.929688 162.323944 19939.619141 168.149963 17739.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016290435 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Naproxen_carnitine.mzML:scan:3211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290435 SCANS=9655 54.401981 2105.280029 57.034351 14498.910156 58.06636 18430.039062 59.074131 7193.279785 60.081669 273237.34375 60.08419 2216.419922 60.682369 2147.570068 61.02916 2717.570068 74.722878 2175.0 85.02906 252367.359375 85.032951 5157.899902 92.552979 14300.009766 95.979782 2432.560059 102.084679 5030.859863 102.091797 276642.0625 103.039421 882432.1875 103.053078 3909.139893 104.50061 2197.169922 108.510818 2227.429932 121.049789 12312.790039 136.08049 2248.23999 144.065353 5508.290039 162.053772 2909.159912 162.059341 4128.25 162.084183 26080.039062 162.089996 20915.439453 162.112457 4022586.5 162.134369 23450.839844 162.140701 26502.050781 162.148651 10273.049805 162.156693 6094.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016290436 PEPMASS=184.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Naproxen_carnitine.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290436 SCANS=9656 55.055069 1680.310059 55.75388 1166.180054 57.558491 1201.26001 58.065929 4356.049805 58.274158 1171.300049 67.054947 5426.009766 68.05027 30836.009766 69.070747 2973.97998 70.065758 2116.800049 77.132568 1397.180054 79.054863 11011.280273 79.145973 1286.589966 80.050056 5912.140137 81.058052 11124.900391 81.070572 17470.609375 82.065788 118186.3125 83.049782 5444.660156 83.061142 4651.080078 84.081757 2387.179932 85.076508 1486.319946 86.096977 3536.620117 91.054893 5487.200195 92.551849 6531.02002 93.070427 20506.480469 94.065659 66991.132812 94.071777 2552.5 95.049591 5166.870117 95.064537 1965.27002 95.073471 123772.09375 96.045067 2623.929932 96.081398 8741.349609 97.065193 2835.219971 108.081139 286444.1875 109.088966 101103.859375 110.081207 4234.200195 110.096771 609278.25 110.112579 4895.370117 111.044487 11202.709961 111.092049 16489.650391 113.071312 3927.370117 114.964394 1525.380005 120.081177 6791.279785 121.076157 13240.650391 121.12307 2052.129883 122.060287 5048.279785 122.084229 27690.25 123.068039 5854.379883 123.092178 19898.210938 125.071159 2160.899902 126.091187 1896.76001 128.107025 6507.180176 129.102554 2266.340088 136.075729 3961.060059 136.099854 2594.540039 138.091324 757054.875 139.086288 15797.490234 141.102005 3026.800049 142.134094 9065.280273 155.609528 1615.540039 156.101883 423494.34375 156.150085 4118.580078 166.086197 401598.4375 166.114868 2687.100098 167.105042 2723.340088 167.117752 29120.109375 168.120911 1513.130005 170.164963 28079.619141 175.121841 1460.119995 184.077148 3032.169922 184.096695 41197.828125 184.110565 13837.570312 184.12883 2656.169922 188.126541 1578.880005 198.159973 3168.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016290439 PEPMASS=439.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=diclofenac_carnitine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(OC(C[N+](C)(C)C)CC(O)=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 INCHI=InChI=1S/C21H24Cl2N2O4/c1-25(2,3)13-15(12-19(26)27)29-20(28)11-14-7-4-5-10-18(14)24-21-16(22)8-6-9-17(21)23/h4-10,15,24H,11-13H2,1-3H3/p+1 INCHIAUX=HHPLFEDTCBVNFP-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290439 SCANS=9657 53.761608 10573.469727 57.03437 43778.921875 59.073711 7574.629883 59.169842 7239.169922 60.07864 10242.719727 60.08165 245637.0625 84.081367 33868.539062 85.02903 1626040.375 85.032967 31374.619141 89.000969 10473.629883 92.549042 24326.359375 92.555443 17378.269531 102.0914 10404.660156 103.039307 80810.523438 129.078659 25958.140625 144.090454 14203.150391 144.101852 290858.9375 162.098801 14096.629883 162.112411 295672.65625 171.971298 17151.410156 179.073486 15067.469727 180.080902 53861.070312 208.075302 28260.019531 214.000702 13063.370117 214.041656 3182840.5 214.994446 13018.0 215.049423 4628486.0 215.083527 20967.839844 215.092499 31525.449219 234.435272 9247.200195 243.044373 10411.040039 247.619629 9584.44043 250.018234 2511799.25 251.019821 7611.0 278.013153 1487142.875 296.024017 216858.3125 380.044434 422243.34375 380.093353 17547.560547 439.118286 1985853.375 439.1633 36662.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016290441 PEPMASS=461.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=diclofenac_carnitine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(OC(C[N+](C)(C)C)CC(O)=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 INCHI=InChI=1S/C21H24Cl2N2O4/c1-25(2,3)13-15(12-19(26)27)29-20(28)11-14-7-4-5-10-18(14)24-21-16(22)8-6-9-17(21)23/h4-10,15,24H,11-13H2,1-3H3/p+1 INCHIAUX=HHPLFEDTCBVNFP-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290441 SCANS=9658 58.065819 4074.350098 60.624119 1299.790039 65.987831 1690.140015 66.107643 1391.219971 66.817886 1650.52002 72.081444 2651.449951 74.711678 1544.050049 84.081306 3164.110107 86.096848 5139.290039 92.548103 4159.450195 92.554268 6694.52002 100.112167 3541.179932 105.227722 1676.73999 107.010536 4064.02002 129.092316 3269.189941 129.10228 75261.710938 129.110519 1401.280029 129.112106 2619.409912 166.083389 2767.939941 178.703445 1858.630005 187.508804 1927.180054 191.381836 1842.22998 192.577881 1731.810059 206.137726 1914.459961 269.048279 1899.01001 290.014191 7994.990234 299.995148 4202.310059 318.005249 2697.889893 333.054749 6804.850098 333.318451 1818.310059 390.112823 2362.330078 402.026672 56322.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016290443 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=diclofenac (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1)=O INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N PUBMED=Diclofena_carnitine.mzML:scan:2931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290443 SCANS=9659 53.509701 3118.300049 53.761551 4260.569824 57.937721 1343.680054 62.21767 1381.869995 62.50386 1721.599976 91.803429 1782.209961 92.218353 1687.26001 92.549637 9617.839844 92.55584 3058.459961 110.972816 1829.849976 112.684319 1751.709961 119.439453 1627.359985 133.047775 2649.330078 168.435501 1823.569946 171.971359 5828.600098 172.974503 5146.720215 178.065353 3136.830078 179.073334 8175.430176 180.080521 36610.339844 181.084396 6311.259766 194.724487 1973.630005 201.900558 1661.819946 203.03038 8152.379883 209.079163 14902.94043 213.537109 2554.860107 213.975082 2665.790039 213.999405 11988.55957 214.041672 1658104.875 214.074738 8869.05957 214.084534 13104.330078 214.98201 3484.550049 215.006577 11562.700195 215.014633 8395.049805 215.049362 1801305.125 215.083527 10205.610352 215.092697 13523.669922 215.129089 2289.449951 215.55957 2018.810059 216.052963 17693.869141 220.033188 1967.099976 230.01767 3504.050049 231.026062 4601.689941 243.03978 23944.070312 244.04808 4151.580078 250.018234 646335.125 251.021454 3766.560059 278.013062 80115.21875 278.043854 3283.419922 279.016541 191586.234375 295.986877 11131.530273 296.023468 18239.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016290445 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:3417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290445 SCANS=9660 54.726688 1367.609985 56.767529 1291.219971 57.034309 6284.899902 58.063881 1565.359985 58.066341 6505.439941 59.073952 4472.220215 60.081619 145602.109375 60.086121 2656.51001 83.191788 1554.150024 85.028992 161952.09375 89.889153 1505.719971 90.786743 1394.810059 92.548691 2422.02002 92.553719 2623.409912 99.441589 1742.640015 102.086731 3419.540039 102.091728 145173.046875 103.039352 488356.53125 121.04985 8898.349609 121.063553 2665.649902 144.065094 3926.870117 144.808777 2025.349976 162.075821 6155.52002 162.084137 12639.620117 162.112335 2038101.25 162.134537 10608.089844 162.140503 12874.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016290447 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:3175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290447 SCANS=9661 54.036098 1189.060059 57.034409 7673.560059 58.06361 2498.320068 58.06638 8259.790039 59.07407 3797.209961 59.310921 1255.800049 60.077171 1963.920044 60.081669 132993.109375 60.084122 1043.609985 60.097 1261.819946 63.445808 1479.469971 64.005638 1408.530029 73.26194 1522.849976 76.481956 1371.0 80.221336 1234.930054 85.029053 126735.90625 91.910477 1468.349976 92.548958 5990.549805 92.555328 3508.370117 98.246033 1417.98999 102.091766 130927.546875 103.039413 410018.34375 110.114868 1404.949951 110.680099 1688.51001 121.049698 6404.080078 144.06546 2889.570068 162.052765 2346.719971 162.084381 11696.919922 162.112427 1876474.125 162.134201 7715.850098 162.140854 13464.099609 162.164932 2133.100098 182.693604 1587.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016290449 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290449 SCANS=9662 57.034401 624823.5625 58.06337 176902.140625 58.06641 631799.1875 59.074211 368236.90625 60.081661 12050690.0 61.02924 109065.71875 68.179169 84252.320312 85.029053 11575706.0 92.553062 177527.6875 102.084679 179706.4375 102.091782 12374901.0 103.021172 168062.953125 103.039383 40032020.0 103.053581 249584.921875 119.310493 92246.179688 121.049858 306064.90625 162.052795 139899.859375 162.075897 404386.71875 162.08432 951349.0625 162.112396 154234576.0 162.134079 662403.9375 162.140839 1113220.5 162.164398 199077.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016290451 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:3540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290451 SCANS=9663 54.779629 1324.27002 57.034309 8072.589844 58.066391 6257.25 59.074089 4003.080078 60.08165 140660.875 60.08416 1575.589966 61.029362 1425.5 70.255203 1288.329956 74.903816 1382.209961 85.021431 1658.780029 85.029007 132160.921875 92.072777 1275.339966 92.548897 2792.23999 92.554848 2392.629883 94.425941 1143.380005 102.091759 140284.078125 103.039383 433961.625 106.683441 1599.689941 109.058281 1412.130005 121.050049 9669.669922 121.063469 3394.949951 144.065063 2403.97998 162.053833 1986.130005 162.058319 1513.130005 162.075974 4902.089844 162.084229 11898.530273 162.112396 1911779.125 162.134247 10061.349609 162.140656 12189.599609 162.156525 2780.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016290453 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:3721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290453 SCANS=9664 51.628349 985.950012 57.034328 2244.01001 57.170879 870.109985 58.066021 2120.669922 60.081669 35364.460938 60.38176 879.820007 60.46064 876.289978 84.081497 2181.659912 85.023888 1754.599976 85.029022 34169.261719 92.548759 2808.370117 92.554718 2663.72998 98.097069 1601.920044 102.091789 36306.890625 103.032372 2412.360107 103.039413 118684.242188 103.04483 1715.910034 117.055168 2292.429932 121.049973 4204.899902 125.008591 1102.910034 133.064636 3658.51001 144.065048 2955.800049 144.101746 6432.859863 162.054428 2603.620117 162.067062 1695.0 162.112427 546857.1875 162.141006 3795.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016290455 PEPMASS=184.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Diclofena_carnitine.mzML:scan:157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290455 SCANS=9665 58.066109 10266.419922 58.311371 4158.120117 86.097054 6519.600098 92.552887 10493.25 102.091812 81518.101562 109.050323 10934.75 121.122528 8730.080078 124.980629 9871.669922 124.996727 23647.279297 125.001984 79776.828125 125.005989 63143.160156 125.021057 9913124.0 125.036423 48644.890625 125.040131 68923.65625 125.045982 23930.5 125.050682 14398.980469 125.056557 9361.919922 143.02005 10911.969727 143.031448 268885.53125 154.133011 7659.859863 155.141739 6637.069824 162.112747 7019.339844 166.047501 31595.640625 184.02179 6931.140137 184.060165 27654.419922 184.068146 20312.289062 184.094345 3853676.0 184.128021 21954.880859 184.142059 58421.078125 204.189346 6144.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016290457 PEPMASS=338.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_cytosine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc[nH]c(=O)n1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H16FN3O2/c1-12(18(24)22-17-9-10-21-19(25)23-17)14-7-8-15(16(20)11-14)13-5-3-2-4-6-13/h2-12H,1H3,(H2,21,22,23,24,25) INCHIAUX=MCSSZGMHSGCBMW-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290457 SCANS=9666 61.024429 1162.72998 61.231258 1274.849976 89.950638 1398.329956 92.553078 3408.189941 95.02449 3200.870117 96.728493 1680.839966 97.555061 1546.599976 112.05072 255309.703125 117.070351 2518.939941 121.064812 2720.850098 123.840523 1621.5 160.075287 8519.179688 177.069153 3265.040039 178.077286 28653.039062 179.085159 53923.089844 183.059845 9582.330078 184.067856 21461.390625 197.076065 10058.860352 199.091446 177328.9375 203.081665 6723.450195 213.042542 1721.050049 232.09552 2468.600098 263.064453 1480.25 275.10318 4211.419922 338.128357 10265.889648 338.306091 4651.589844 338.343323 1842.130005 338.381165 1851.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016290459 PEPMASS=360.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_cytosine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1cc[nH]c(=O)n1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H16FN3O2/c1-12(18(24)22-17-9-10-21-19(25)23-17)14-7-8-15(16(20)11-14)13-5-3-2-4-6-13/h2-12H,1H3,(H2,21,22,23,24,25) INCHIAUX=MCSSZGMHSGCBMW-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290459 SCANS=9667 91.054512 2654.97998 92.553497 2452.73999 100.875313 1595.890015 117.070053 5067.140137 123.183067 1429.880005 134.032364 7017.140137 139.378906 1390.319946 163.104706 1462.349976 199.092331 7626.620117 200.094574 2713.850098 205.960907 1661.380005 360.110657 61456.550781 360.324188 2084.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016290460 PEPMASS=329.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(N)=O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FN2O2/c1-13(19(24)22-11-5-8-18(21)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H2,21,23)(H,22,24) INCHIAUX=XDPBSHYRDOQDHN-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290460 SCANS=9668 51.580811 1462.839966 52.959438 1134.300049 65.559273 1506.569946 69.034279 2478.449951 85.076523 28050.300781 86.049797 3215.860107 86.060547 510499.53125 92.549683 2584.639893 98.512787 1539.079956 100.494781 1634.109985 103.087143 4360.450195 108.247772 1709.199951 108.839706 1565.550049 121.044563 2919.959961 137.708694 1495.98999 144.081009 1982.359985 171.060638 4583.359863 177.069717 5868.839844 178.077347 56728.109375 179.08519 120455.546875 183.060242 21136.660156 184.067963 45769.359375 197.076004 25976.130859 197.094284 3393.0 199.054688 2515.290039 199.091431 492652.21875 212.337234 1797.650024 312.138306 4314.410156 326.052277 1659.069946 329.164368 6822.549805 329.323792 2753.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016290462 PEPMASS=329.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(N)=O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FN2O2/c1-13(19(24)22-11-5-8-18(21)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H2,21,23)(H,22,24) INCHIAUX=XDPBSHYRDOQDHN-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:1950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290462 SCANS=9669 51.278042 1178.920044 54.025101 1185.780029 60.299099 1306.26001 69.647697 1278.619995 85.076508 41753.691406 86.060509 108421.882812 86.065163 1661.160034 92.55262 3778.22998 103.086823 22465.009766 115.855583 1441.280029 144.080612 1953.329956 162.915588 1347.619995 177.06929 2650.050049 178.077087 19784.75 179.085098 53413.339844 179.456329 1531.680054 181.337326 1522.47998 183.060287 8893.240234 184.067902 22508.429688 197.075897 11698.610352 197.092407 2733.679932 199.091354 244389.734375 284.143768 82344.859375 301.170044 5082.399902 312.141052 1879.900024 329.164978 10002.769531 329.321106 3384.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016290464 PEPMASS=314.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_2-methylbutylamine (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H24FNO/c1-4-14(2)13-22-20(23)15(3)17-10-11-18(19(21)12-17)16-8-6-5-7-9-16/h5-12,14-15H,4,13H2,1-3H3,(H,22,23) INCHIAUX=VONPLUVCLZGWPZ-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:3073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290464 SCANS=9670 62.379711 26697.439453 68.479187 33408.449219 71.082588 52341.929688 71.086197 740643.1875 78.546173 77696.367188 81.852341 31489.570312 86.096611 40770.21875 88.112579 2512108.0 88.117302 42552.410156 92.547661 76330.546875 92.553963 170481.03125 94.104134 36340.179688 94.86779 34887.660156 97.292313 42029.019531 101.019043 32900.648438 103.05439 40251.519531 114.12796 111918.796875 121.044838 125689.789062 125.234207 34046.441406 153.069641 201316.484375 159.060211 65116.96875 165.069794 66194.578125 166.077652 76994.046875 166.803589 36040.210938 170.052612 44464.03125 171.060349 95552.070312 173.075684 164974.40625 177.06958 278404.9375 178.077423 1914858.0 179.085236 5268495.5 183.060013 715145.625 184.054871 50814.691406 184.067993 2043881.625 195.079758 48839.070312 196.06723 56594.078125 197.057922 60098.628906 197.075958 1251159.625 197.096008 265451.53125 198.083435 59387.941406 199.01033 40674.210938 199.042358 82126.023438 199.053513 245605.375 199.060898 216788.234375 199.091476 33957800.0 199.121948 163468.53125 199.129837 238427.078125 199.140778 81693.703125 201.107254 47249.820312 211.078201 55783.519531 226.102295 84541.171875 227.086548 52909.550781 243.986877 39295.300781 244.112808 2546944.25 272.14502 161350.703125 314.190704 26101890.0 314.334198 56340.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016290466 PEPMASS=329.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CCCN)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FN2O2/c1-13(19(24)22-18(23)8-5-11-21)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,21H2,1H3,(H,22,23,24) INCHIAUX=JFCFTZHIUVZLQF-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290466 SCANS=9671 51.580811 1462.839966 52.959438 1134.300049 65.559273 1506.569946 69.034279 2478.449951 85.076523 28050.300781 86.049797 3215.860107 86.060547 510499.53125 92.549683 2584.639893 98.512787 1539.079956 100.494781 1634.109985 103.087143 4360.450195 108.247772 1709.199951 108.839706 1565.550049 121.044563 2919.959961 137.708694 1495.98999 144.081009 1982.359985 171.060638 4583.359863 177.069717 5868.839844 178.077347 56728.109375 179.08519 120455.546875 183.060242 21136.660156 184.067963 45769.359375 197.076004 25976.130859 197.094284 3393.0 199.054688 2515.290039 199.091431 492652.21875 212.337234 1797.650024 312.138306 4314.410156 326.052277 1659.069946 329.164368 6822.549805 329.323792 2753.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016290468 PEPMASS=329.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NC(=O)CCCN)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H21FN2O2/c1-13(19(24)22-18(23)8-5-11-21)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,21H2,1H3,(H,22,23,24) INCHIAUX=JFCFTZHIUVZLQF-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:1950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290468 SCANS=9672 51.278042 1178.920044 54.025101 1185.780029 60.299099 1306.26001 69.647697 1278.619995 85.076508 41753.691406 86.060509 108421.882812 86.065163 1661.160034 92.55262 3778.22998 103.086823 22465.009766 115.855583 1441.280029 144.080612 1953.329956 162.915588 1347.619995 177.06929 2650.050049 178.077087 19784.75 179.085098 53413.339844 179.456329 1531.680054 181.337326 1522.47998 183.060287 8893.240234 184.067902 22508.429688 197.075897 11698.610352 197.092407 2733.679932 199.091354 244389.734375 284.143768 82344.859375 301.170044 5082.399902 312.141052 1879.900024 329.164978 10002.769531 329.321106 3384.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016290470 PEPMASS=403.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_serotonine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccc(O)cc12)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C25H23FN2O2/c1-16(18-7-9-21(23(26)13-18)17-5-3-2-4-6-17)25(30)27-12-11-19-15-28-24-10-8-20(29)14-22(19)24/h2-10,13-16,28-29H,11-12H2,1H3,(H,27,30) INCHIAUX=RWRSAYHAZBVTII-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290470 SCANS=9673 57.56424 1936.949951 58.065739 2308.709961 67.042297 5608.700195 69.070473 5564.77002 72.081306 4975.290039 77.435913 2092.219971 77.723198 2276.100098 79.054558 2465.060059 84.081268 4060.959961 86.096947 52478.851562 91.054527 8379.089844 92.551361 13592.280273 93.419388 2108.76001 94.042282 3185.659912 95.464828 2379.159912 103.054649 7011.080078 105.070152 33681.820312 105.590698 1899.619995 106.064346 2578.939941 115.054352 148088.578125 117.057449 81996.703125 117.069771 22669.339844 118.06514 8481.179688 118.072884 3274.949951 121.044762 8287.230469 130.050415 3438.330078 130.064499 13940.959961 130.623917 2289.97998 131.049088 9263.980469 131.072876 8985.219727 132.043915 2507.01001 132.080658 313004.375 133.053238 6689.27002 133.06456 59127.429688 134.059631 15642.490234 142.065063 55127.070312 143.048889 5290.560059 143.072662 26180.929688 144.056778 4318.72998 145.050919 3241.879883 146.060455 18695.490234 146.116959 16911.869141 148.075562 24846.789062 153.069 3547.0 156.175201 4118.839844 159.068115 50776.140625 160.023148 7107.100098 160.039688 13337.870117 160.047668 35750.519531 160.053909 26916.919922 160.075424 5792710.5 160.097351 34323.878906 160.103119 40409.199219 160.111023 13192.80957 166.078552 4057.870117 168.174957 3192.820068 169.097137 4600.0 170.189926 6340.129883 171.059662 8707.349609 172.07576 3164.540039 173.082947 4693.75 175.086243 3911.659912 177.070053 25634.390625 177.101929 77038.570312 177.113541 1802.170044 178.077332 169654.359375 179.085175 306285.5625 182.192139 2889.030029 183.060043 60919.519531 184.067947 134148.171875 184.206329 6248.450195 184.807587 2824.379883 186.054092 5445.72998 186.091278 3411.570068 187.062439 23363.400391 188.070511 4997.149902 196.068237 3318.830078 196.205643 6727.810059 197.075943 75850.210938 197.09552 8537.530273 198.082657 3893.040039 199.054001 16335.900391 199.091446 1028049.0625 210.219131 3394.949951 211.09111 2859.689941 214.086212 6331.569824 225.105896 4718.560059 233.259949 4112.25 244.11322 39623.71875 270.128326 32463.189453 312.1745 23726.429688 328.111267 4100.640137 342.129456 2695.320068 344.144409 4641.180176 353.120483 3286.25 358.11908 3719.469971 358.159576 42876.878906 368.14267 10395.519531 372.196198 4399.240234 374.153351 9360.450195 386.154175 158436.875 386.195831 2364.530029 403.180786 61351.480469 403.261505 3480.5 403.320587 3876.76001 403.414917 12939.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016290473 PEPMASS=330.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO3/c1-13(19(24)21-11-5-8-18(22)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,24)(H,22,23) INCHIAUX=LHLFIBBLXOUKEB-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290473 SCANS=9674 50.463558 1378.290039 69.03418 3432.899902 73.650703 1508.76001 75.504463 1361.569946 86.060547 249033.03125 87.044571 17980.990234 91.054573 5537.060059 92.552162 4334.450195 93.297211 1517.439941 104.070869 33693.941406 116.051933 1365.290039 116.070282 2210.01001 117.069969 4927.209961 121.044777 2456.169922 153.069824 1996.790039 154.143951 1622.73999 158.963699 2091.98999 168.789001 1468.0 171.060425 4165.430176 171.282715 1451.98999 177.069992 6895.370117 178.077301 59093.621094 179.08519 117490.726562 183.059998 21703.259766 184.067963 44201.699219 191.633957 1427.130005 197.076324 23840.859375 197.095001 2319.689941 199.053757 2836.800049 199.091415 455005.59375 200.094742 4295.560059 253.1017 2913.219971 268.148834 2894.77002 289.060516 7719.609863 294.243805 1826.530029 330.149902 4573.0 330.29892 3305.370117 338.787445 1612.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290475 PEPMASS=330.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO3/c1-13(19(24)21-11-5-8-18(22)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,24)(H,22,23) INCHIAUX=LHLFIBBLXOUKEB-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290475 SCANS=9675 55.368469 1109.560059 56.071751 1099.709961 62.060619 3142.98999 67.875816 1672.540039 84.081238 1520.829956 86.060577 110975.703125 86.096863 1783.619995 90.97715 2763.699951 91.054657 8345.30957 92.552589 3018.469971 104.071037 12429.19043 110.572479 1482.5 117.069748 6015.560059 152.321594 1437.160034 158.964066 3771.439941 178.077332 5898.77002 179.085403 8019.209961 182.067154 1294.619995 183.059479 2513.439941 184.067917 2931.439941 187.612076 1361.900024 197.075317 2030.920044 199.091537 27078.490234 211.714752 1570.150024 220.934708 1553.699951 268.148163 3103.77002 289.061096 12619.570312 330.300812 4624.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016290477 PEPMASS=352.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_4-aminobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCCC(=O)O)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C19H20FNO3/c1-13(19(24)21-11-5-8-18(22)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,24)(H,22,23) INCHIAUX=LHLFIBBLXOUKEB-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290477 SCANS=9676 53.506111 1126.079956 55.05518 1411.430054 57.791969 1255.51001 69.07032 2518.340088 78.968033 1249.469971 86.060539 1449.780029 91.054863 2109.959961 92.550484 3010.27002 101.895576 1341.199951 108.04187 1862.540039 116.107201 1747.849976 117.069672 3508.719971 121.064667 1921.819946 127.038551 4110.549805 130.269287 1602.859985 136.996017 1469.459961 140.607101 1551.23999 155.034012 3052.290039 168.734634 1454.98999 180.976166 2926.620117 267.077789 3671.320068 352.130219 12670.490234 352.329315 1801.97998 352.392792 8128.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016290479 PEPMASS=348.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_phenylethylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1ccccc1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C23H22FNO/c1-17(23(26)25-15-14-18-8-4-2-5-9-18)20-12-13-21(22(24)16-20)19-10-6-3-7-11-19/h2-13,16-17H,14-15H2,1H3,(H,25,26) INCHIAUX=PGUSXKIXCNQISP-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:3055 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290479 SCANS=9677 51.02404 48597.539062 53.039299 41048.089844 66.980324 18475.019531 70.016273 15812.910156 70.546188 16358.929688 72.621964 17423.970703 73.224533 15208.169922 77.038773 163728.25 79.054802 1124088.25 79.05957 29441.029297 91.054901 28919.880859 92.549553 157025.375 92.555946 45589.109375 95.049538 453812.53125 96.362793 20578.410156 103.05452 1380820.375 105.035027 28438.560547 105.046013 93000.960938 105.05555 243423.546875 105.058487 227201.84375 105.070137 33514226.0 105.081589 139001.421875 105.084961 234346.421875 105.089043 92849.710938 105.097878 22620.919922 105.101044 41674.980469 115.054176 22078.509766 120.08065 120287.71875 121.044838 222598.390625 122.078346 114082.898438 122.096451 15712507.0 122.115059 101862.421875 122.135338 26745.119141 133.044708 46207.210938 146.0961 57310.378906 148.111618 29315.820312 152.06189 41905.929688 153.069489 185231.453125 159.059891 174068.328125 165.069641 91898.1875 166.07756 117161.4375 170.052567 50066.570312 171.060059 260961.75 173.075867 50159.980469 176.062546 35264.628906 177.069595 672775.0625 178.064621 63805.890625 178.077332 4586979.5 179.052933 87124.703125 179.085175 10168574.0 183.043304 38944.339844 183.047516 29429.730469 183.060059 1677330.125 184.055069 57887.199219 184.067932 4157560.0 195.080521 84201.320312 196.068466 64238.730469 197.076172 1869761.625 197.095749 318864.9375 198.084015 56675.988281 199.000931 27475.119141 199.006729 28021.710938 199.021194 53618.949219 199.031677 69687.609375 199.042023 113199.453125 199.053375 382370.5625 199.061157 364263.5625 199.0914 47800852.0 199.122314 174346.921875 199.130096 299076.5 199.140869 121274.867188 199.151611 41675.921875 199.163376 18458.080078 199.17218 39655.769531 207.091644 68396.226562 244.112549 98792.21875 270.128265 31161.900391 283.729126 19567.140625 348.174988 8478150.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290481 PEPMASS=387.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_tryptamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccccc12)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C25H23FN2O/c1-17(19-11-12-21(23(26)15-19)18-7-3-2-4-8-18)25(29)27-14-13-20-16-28-24-10-6-5-9-22(20)24/h2-12,15-17,28H,13-14H2,1H3,(H,27,29) INCHIAUX=GXIZNBMHCQWRLI-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:3042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290481 SCANS=9678 51.023861 123810.15625 63.023911 129582.101562 77.039742 293266.75 78.296509 148007.15625 78.582657 144538.875 89.038918 221127.34375 91.05484 561958.375 92.548378 306333.5 103.054527 1167438.0 115.054161 2241535.0 117.057999 792095.8125 117.069946 12837441.0 117.076492 222302.296875 118.065086 1305491.5 121.044807 633631.625 127.054413 336622.78125 128.049454 546983.6875 128.061813 551565.0625 130.064743 460014.78125 132.080688 2692803.25 142.065491 371779.8125 143.072815 9110593.0 144.043015 509912.625 144.050247 1000383.25 144.056854 3078794.0 144.061691 2346176.25 144.080551 456344384.0 144.09935 2821636.0 144.104065 3690881.25 144.11113 1211183.25 144.117157 592776.125 144.124969 504502.5 144.137222 240956.125 145.064453 3364945.5 146.059677 433984.0 149.761856 202141.9375 152.06131 193046.09375 153.069534 528351.0625 155.059906 2597065.5 156.080536 204824.03125 159.06041 508031.3125 159.090622 294015.96875 160.07576 238591.9375 161.106995 6915059.0 166.077377 371314.78125 170.060684 272644.96875 171.05928 470798.40625 171.068542 493139.6875 172.075912 358704.0625 177.069397 1790379.375 178.077347 12405836.0 179.085144 23399272.0 179.101654 287771.96875 183.059982 4044442.75 184.067917 9549863.0 185.075638 278930.53125 196.068314 465451.78125 197.075775 4892694.0 197.095459 498841.875 198.082458 280581.375 199.053787 1758421.375 199.09137 79905920.0 199.129395 584918.8125 225.106445 354683.03125 228.118607 182559.46875 244.112732 6175376.5 270.128296 1857267.0 312.118164 322964.34375 314.105255 162886.296875 326.13385 356927.375 328.148346 459759.9375 342.129456 176946.25 342.165009 1625516.375 355.133209 256523.578125 358.159546 497863.59375 370.15918 10074309.0 370.198517 199009.265625 387.18576 4525952.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290483 PEPMASS=404.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Flurbiprofen_tryptamine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)NCCc1c[nH]c2ccccc12)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C25H23FN2O/c1-17(19-11-12-21(23(26)15-19)18-7-3-2-4-8-18)25(29)27-14-13-20-16-28-24-10-6-5-9-22(20)24/h2-12,15-17,28H,13-14H2,1H3,(H,27,29) INCHIAUX=GXIZNBMHCQWRLI-UHFFFAOYSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:3053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290483 SCANS=9679 50.016651 3521.02002 55.054878 5459.540039 59.380562 3994.939941 63.03075 4555.52002 66.633453 4899.529785 69.070374 5587.859863 77.039253 5315.540039 79.055 8485.480469 81.070717 12327.410156 91.054657 12271.980469 92.551163 22847.740234 95.086143 7017.649902 97.065483 5633.060059 103.054337 13878.5 104.957542 5372.209961 105.069649 7582.189941 107.086067 10534.129883 115.05423 33835.800781 117.057068 18441.660156 117.069931 207086.65625 118.064987 37833.878906 121.045219 8618.410156 121.065002 11038.540039 122.1567 5054.649902 125.096062 16951.230469 127.311119 5542.209961 128.049255 9626.669922 128.061844 8012.279785 130.064606 10189.589844 132.080215 54753.648438 143.072784 131972.890625 143.106598 102111.320312 144.028488 7270.910156 144.036957 10117.860352 144.050232 20654.669922 144.056885 80234.773438 144.061752 52165.558594 144.080597 10767930.0 144.099426 71242.289062 144.104034 77528.9375 144.111115 31578.109375 144.11731 15586.19043 144.124619 4954.029785 144.130203 9758.259766 145.064407 43267.570312 145.083374 7456.370117 155.060013 31952.320312 159.091614 10609.480469 160.07605 6278.779785 161.093521 13204.620117 161.107071 340620.0 170.096848 6267.089844 171.06839 14943.919922 172.075546 7391.080078 176.979599 6926.970215 177.069382 21764.189453 178.077301 192647.109375 179.085114 451128.40625 183.059784 68807.5 184.067932 157394.53125 185.076355 7726.930176 197.076141 103479.203125 197.095688 18593.730469 198.081314 8740.05957 199.054428 31796.089844 199.091415 1770156.0 200.094254 7780.370117 225.246384 6163.77002 234.248001 6626.759766 244.112686 192089.421875 254.283875 8184.140137 270.128143 51006.578125 282.127716 13960.25 312.1185 7651.089844 328.14975 8896.299805 342.129639 6163.47998 342.164337 33641.859375 355.13504 7005.600098 358.159332 20240.109375 366.194153 7729.819824 370.159454 369993.75 386.168182 5867.27002 387.185791 1214492.5 404.387085 12910.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016290485 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290485 SCANS=9680 53.478191 1359.709961 55.018349 2530.5 57.034142 4177.0 58.513828 1737.27002 69.033737 1999.780029 71.013206 2780.649902 73.02874 3211.820068 74.867027 1901.180054 82.040466 1983.430054 85.02877 6560.209961 91.054497 7468.810059 92.550583 7428.319824 93.630547 1857.410034 102.127777 7414.109863 109.050941 9444.900391 110.035011 45346.679688 115.039177 2764.110107 128.04541 48778.328125 130.159409 4732.5 131.162231 2737.27002 133.049042 6925.290039 134.045868 6885.0 135.029953 48422.28125 136.014038 2154.419922 152.000717 4236.089844 152.023605 8645.969727 152.030762 28390.25 152.036057 25107.089844 152.056396 4164014.0 152.076309 21186.380859 152.082016 26542.970703 152.089508 10265.870117 152.104218 4852.540039 153.040314 392576.5 154.024292 6492.459961 178.804977 2035.839966 225.145737 3761.77002 284.164581 2304.889893 284.257751 4697.009766 284.300079 1837.709961 284.32782 9044.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016290487 PEPMASS=306.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=guanosine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290487 SCANS=9681 72.001953 1577.589966 74.052834 1216.430054 81.070137 1257.040039 91.054337 2627.550049 92.548927 2304.01001 92.553978 2192.469971 130.158829 2486.370117 154.790085 1469.660034 174.038315 494113.53125 174.068436 2100.209961 192.04866 1796.959961 197.075256 2300.550049 243.07988 1685.329956 306.080017 79273.632812 306.242645 3430.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016290489 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosinemonophosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=P(O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n(cn2)c3c2c(N)ncn3)O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290489 SCANS=9682 51.404289 1265.109985 69.034218 2106.73999 70.510063 1608.410034 87.044243 5130.439941 91.304817 1429.880005 92.551231 3424.830078 97.019127 1550.869995 97.023041 2349.97998 97.028801 46330.148438 119.035103 4286.529785 119.258713 1751.640015 136.033905 3055.459961 136.040054 6805.209961 136.061615 1063506.75 136.079147 4679.589844 136.083206 9072.179688 137.045639 7201.620117 190.167435 1801.560059 199.091873 4695.370117 250.093002 4301.259766 348.069672 20241.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016290491 PEPMASS=370.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=adenosinemonophosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=P(O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n(cn2)c3c2c(N)ncn3)O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=flurbiprofen_polyamines.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290491 SCANS=9683 58.94035 1538.73999 60.390079 1518.410034 72.111794 1490.780029 78.238167 1594.589966 80.948181 5441.399902 92.549927 2404.139893 97.028481 6038.629883 102.12767 3489.320068 119.01046 24582.580078 120.958229 3145.929932 120.966187 41603.980469 120.973457 1270.209961 127.34288 1517.089966 134.605042 1442.02002 136.051834 2665.129883 136.061417 24243.810547 138.906219 1810.339966 158.043472 84845.148438 158.056793 3058.120117 175.984207 1890.780029 234.997238 15743.30957 240.899597 1586.170044 250.092834 19876.070312 272.074524 4567.540039 362.992981 1665.189941 370.050507 15039.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016290493 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mefenamic acid_carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1=C(C(NC2=CC=CC=C2C(OC(C[N+](C)(C)C)CC(O)=O)=O)=CC=C1)C INCHI=InChI=1S/C22H28N2O4/c1-15-9-8-12-19(16(15)2)23-20-11-7-6-10-18(20)22(27)28-17(13-21(25)26)14-24(3,4)5/h6-12,17H,13-14H2,1-5H3,(H-,23,25,26,27)/p+1 INCHIAUX=XZFFUXUOFWRSQV-UHFFFAOYSA-O PUBMED=Menefic_acid_carnitine.mzML:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290493 SCANS=9684 55.43383 22003.820312 55.852619 25366.869141 56.025761 88086.351562 57.034279 91486.203125 58.065929 40134.53125 60.081619 241588.828125 61.09724 22265.220703 69.569206 29218.550781 71.448723 22678.140625 73.473679 23116.710938 77.035103 26914.570312 77.179398 22455.730469 85.029007 4341510.0 85.034416 70455.71875 92.548668 59964.421875 92.554527 64746.789062 102.091766 60067.660156 103.039299 241525.046875 129.078552 35807.269531 144.102036 354656.375 148.545486 26161.210938 162.11232 1807685.125 170.91301 32220.029297 180.079895 194474.640625 181.088303 95464.703125 183.103455 31638.130859 184.586243 28246.490234 194.097107 45283.070312 198.127716 87377.453125 208.075668 161331.234375 209.083374 3334073.5 222.091309 88250.429688 223.099548 169047.9375 224.048386 89832.726562 224.061188 259030.3125 224.070557 272096.875 224.106781 36619024.0 224.143463 159649.625 224.152817 274139.875 242.117279 989061.4375 279.777405 34957.78125 284.423584 29813.929688 326.138275 4748441.5 364.526825 32155.130859 385.211792 3430168.5 395.841827 35080.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016290495 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mefenamic acid_carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1=C(C(NC2=CC=CC=C2C(OC(C[N+](C)(C)C)CC(O)=O)=O)=CC=C1)C INCHI=InChI=1S/C22H28N2O4/c1-15-9-8-12-19(16(15)2)23-20-11-7-6-10-18(20)22(27)28-17(13-21(25)26)14-24(3,4)5/h6-12,17H,13-14H2,1-5H3,(H-,23,25,26,27)/p+1 INCHIAUX=XZFFUXUOFWRSQV-UHFFFAOYSA-O PUBMED=Menefic_acid_carnitine.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290495 SCANS=9685 50.31937 39711.378906 52.35046 45105.089844 55.018551 44060.269531 56.025902 45941.488281 56.028332 44558.761719 57.034229 146952.109375 60.429699 45275.351562 62.169559 44183.96875 67.446701 46256.808594 79.05481 99021.28125 81.532921 120896.007812 85.029053 1165254.0 92.5485 112659.148438 92.554779 184978.6875 102.091713 147416.375 103.039284 60553.328125 103.05471 78064.6875 105.070229 376611.40625 115.054024 80698.101562 119.085907 84611.039062 120.04438 53443.199219 120.080627 55538.789062 130.065094 237931.953125 132.204788 57133.589844 143.085327 138719.515625 146.023254 149968.625 158.059601 196225.9375 160.075668 67584.0625 162.054428 79262.101562 162.112518 490281.65625 171.079773 99973.476562 174.054916 113485.65625 174.091354 68407.46875 180.080307 260816.828125 181.088806 211505.640625 186.054886 253730.265625 194.096954 148646.78125 196.112137 202121.421875 204.064514 62739.308594 204.081314 144941.734375 207.10376 88424.429688 208.075745 116076.65625 208.112137 459672.53125 209.063217 99753.34375 209.08342 2809800.5 218.095901 265097.625 219.104279 365301.6875 220.112488 249035.328125 221.119461 324973.375 222.09137 454878.96875 222.126755 97018.039062 223.099197 156126.109375 224.106812 21735002.0 231.104721 92219.726562 232.074875 113063.09375 232.112534 73721.367188 233.119614 83445.0625 234.090622 126324.21875 234.127518 2347082.0 234.150818 109920.84375 236.143555 497140.46875 242.117279 89931.882812 244.111664 188359.984375 245.121002 93026.78125 246.090683 606784.4375 246.114182 85506.78125 247.098892 1364368.75 248.106583 442846.59375 250.085724 85766.953125 260.071442 56407.730469 260.105652 107459.117188 261.114471 254675.703125 262.122467 5056192.0 264.101501 583139.25 264.138489 334919.84375 266.117188 1670161.375 268.096893 135804.34375 275.093719 355842.78125 278.11734 247237.59375 280.131744 263086.1875 290.117188 2394758.25 308.127838 18484846.0 310.412079 51346.171875 326.035278 124512.820312 326.057983 425289.9375 326.074005 307223.3125 326.138397 59213460.0 326.202118 359721.3125 326.218353 411613.15625 326.241699 131560.140625 326.264618 106575.1875 368.902161 53783.789062 385.211761 2175410.5 385.262177 67176.273438 387.499207 67590.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016290497 PEPMASS=407.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mefenamic acid_carnitine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1=C(C(NC2=CC=CC=C2C(OC(C[N+](C)(C)C)CC(O)=O)=O)=CC=C1)C INCHI=InChI=1S/C22H28N2O4/c1-15-9-8-12-19(16(15)2)23-20-11-7-6-10-18(20)22(27)28-17(13-21(25)26)14-24(3,4)5/h6-12,17H,13-14H2,1-5H3,(H-,23,25,26,27)/p+1 INCHIAUX=XZFFUXUOFWRSQV-UHFFFAOYSA-O PUBMED=Menefic_acid_carnitine.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290497 SCANS=9686 54.961761 1483.660034 58.065849 4103.509766 64.565567 1479.400024 66.826813 1782.579956 72.804314 1604.170044 82.065483 2757.300049 84.081306 2580.23999 86.097031 1638.27002 92.550369 2462.25 100.076187 12458.969727 102.091782 2443.040039 111.068153 3364.340088 122.084396 2062.679932 123.091743 13842.610352 124.072983 5569.589844 125.021049 59089.730469 125.030434 2981.790039 126.0914 27503.089844 129.102463 9513.889648 144.101944 7395.540039 149.015747 1642.949951 180.078949 2057.050049 194.096497 5362.060059 204.300888 1549.609985 209.08313 11833.849609 210.089432 1890.339966 213.102173 1896.849976 222.090561 8969.219727 223.12265 1721.079956 224.084137 2865.169922 224.106979 84931.328125 224.127609 8859.519531 225.110153 2169.649902 246.088776 27884.669922 264.098358 3952.090088 281.163574 2252.169922 283.143341 4046.47998 285.086243 5616.140137 288.094971 1784.449951 330.109619 103609.351562 330.1427 2305.01001 348.119324 124941.9375 389.183258 2206.48999 407.197815 21976.029297 END IONS BEGIN IONS TITLE=CCMSLIB00016290499 PEPMASS=242.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mefenamic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC1=C(C(NC2=CC=CC=C2C(O)=O)=CC=C1)C INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N PUBMED=Menefic_acid_carnitine.mzML:scan:2985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290499 SCANS=9687 50.746231 489298.625 52.270279 664394.875 54.595692 592040.8125 56.025711 3709570.0 62.637749 568446.4375 76.817192 657081.5 92.55249 5219964.0 105.4123 704455.0 179.071899 1643392.625 180.064514 1086377.25 180.080582 27888454.0 181.088348 12659321.0 183.067352 3858978.25 194.096252 2913290.75 195.068939 1105106.5 195.100021 3206393.75 196.075333 2031558.5 196.111633 1068910.875 198.127701 806414.9375 207.068054 1182235.125 208.075546 25272746.0 209.042496 2353790.5 209.083298 364378016.0 222.090836 7416826.5 222.107483 794099.125 223.096786 14808533.0 224.03418 2465871.25 224.048538 4255716.0 224.061157 12793868.0 224.070343 11791572.0 224.106689 1615956864.0 224.143677 6211940.0 224.15271 11470750.0 224.166412 3355783.25 240.410812 864685.125 242.116684 60278344.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290501 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Menefic_acid_carnitine.mzML:scan:169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290501 SCANS=9688 50.312901 584807.6875 50.92881 654489.4375 52.665329 726474.0625 54.298759 699940.75 54.710831 680685.75 57.03437 7298814.0 58.066368 7402410.5 59.071659 679505.625 59.074051 3356208.25 60.08165 139889152.0 60.084061 2320328.5 60.801449 690792.25 61.029449 926534.5 63.908779 650039.25 85.029022 141649504.0 92.550377 1490108.625 95.59729 730717.625 102.091766 141477536.0 103.025063 3708696.5 103.028419 1200593.5 103.039383 471074048.0 107.367477 821585.5625 121.04969 3412141.25 131.523758 846883.375 162.052979 1158785.75 162.083893 11306322.0 162.089767 6513873.0 162.112396 1763074048.0 162.122803 30792516.0 162.134186 12675243.0 162.14035 10515563.0 162.148727 4794945.5 162.156448 2808253.75 177.192978 813365.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016290503 PEPMASS=184.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Menefic_acid_carnitine.mzML:scan:170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290503 SCANS=9689 58.065941 7495.970215 59.073799 6309.790039 60.08147 1289.430054 62.516109 1361.699951 64.085564 1239.969971 64.773041 1481.859985 79.05497 2643.679932 80.682358 1731.829956 82.618462 1271.27002 86.096581 2086.899902 92.553619 6832.169922 95.375427 1483.5 102.091713 10912.639648 108.166283 1404.189941 117.701721 1571.25 125.002113 6177.919922 125.02108 872227.4375 125.040009 5989.910156 138.565323 1533.880005 141.102112 1677.150024 142.123123 1669.839966 143.031525 35144.570312 155.111954 1790.22998 162.1129 6169.350098 166.047546 5125.319824 169.10965 2744.550049 170.044205 1410.98999 177.102264 11477.379883 178.10556 3873.639893 184.094376 304678.375 184.131134 27252.150391 196.821396 1499.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016290506 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurocholic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-FBJWDKEHSA-N PUBMED=TCA_GLUCO_TOLUENE.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290506 SCANS=9690 51.36039 25328.439453 51.362919 213833.328125 51.474232 16679.449219 55.055161 65108.160156 58.253651 10124.730469 60.426922 12034.990234 67.055161 71948.109375 69.070709 26358.650391 69.226463 10550.950195 69.245987 11299.549805 69.525261 12998.110352 69.93644 13233.389648 70.029488 16093.709961 70.498871 14192.820312 78.998093 12479.110352 79.055077 94726.296875 81.070534 228186.21875 83.049789 24769.080078 83.086166 46198.988281 84.121117 13325.530273 85.06546 83883.210938 89.946213 13011.269531 91.054893 121667.289062 92.549522 71566.109375 93.065224 20615.710938 93.070534 190243.765625 95.086121 264895.375 97.101601 27975.990234 105.063293 20575.169922 105.070297 344637.53125 107.085983 347979.59375 107.144279 13478.769531 108.011688 130388.476562 109.064812 20791.859375 109.101707 199002.078125 111.080299 16751.869141 115.564873 13055.339844 117.069962 102280.976562 119.0858 403426.40625 121.065659 15892.070312 121.101334 205702.796875 123.080559 95920.703125 123.116882 68241.929688 125.09642 32423.359375 126.022141 2801428.5 128.062714 21714.349609 129.070023 82002.03125 129.077866 13185.780273 131.085617 310368.59375 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295.242157 215865.078125 300.126678 41125.921875 302.141296 33861.011719 309.223022 30711.980469 309.257599 122943.460938 314.142059 33008.28125 319.212616 27869.279297 319.241821 1517034.625 320.245422 58640.878906 328.157776 43764.679688 337.252319 3218133.5 338.254425 98210.0625 340.156494 29432.800781 342.174225 23757.539062 352.158936 111836.820312 354.17157 81662.132812 355.261688 63435.949219 366.174347 37342.351562 368.188812 67859.578125 380.188232 19124.480469 382.204285 21157.910156 408.221954 25535.970703 420.220825 42521.449219 444.256866 22770.380859 462.26709 4188719.25 463.269958 331655.71875 480.277222 108983.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016290508 PEPMASS=516.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurocholic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-FBJWDKEHSA-N PUBMED=TCA_GLUCO_TOLUENE.mzML:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290508 SCANS=9691 51.358959 13035.230469 51.360409 23210.550781 51.362961 211105.421875 55.055309 70272.117188 67.055138 81268.96875 69.070663 42117.160156 77.039322 14804.969727 79.054878 116549.828125 81.066254 18499.509766 81.070648 231275.015625 83.04969 15284.610352 83.086197 47311.511719 85.065407 80197.023438 91.05481 136249.0 91.786728 11190.490234 92.549782 18349.5 93.070457 230370.75 95.086098 280345.25 105.070374 412005.90625 107.085938 377138.0625 108.011757 178030.625 109.064934 37402.25 109.10157 192640.109375 111.080719 21332.269531 117.070053 84662.492188 119.076927 15243.120117 119.078949 7201.910156 119.085808 464969.4375 121.064857 18804.359375 121.101433 193632.765625 123.080627 109361.53125 123.117157 70720.03125 125.09639 52107.691406 126.022163 2967709.0 128.0625 19557.720703 129.070129 79916.78125 131.085693 349576.78125 133.101273 385752.03125 135.080826 34273.050781 135.107391 23310.259766 135.116821 184598.765625 137.096405 52153.378906 141.069992 14121.0 142.07782 45295.828125 143.085724 337801.0 144.093124 33673.320312 145.101257 558537.125 147.080887 16831.339844 147.116867 284934.6875 149.096451 79856.101562 149.132416 76755.289062 151.111557 24938.310547 155.085571 127328.226562 156.093567 45103.890625 157.088165 27950.960938 157.101212 681582.875 158.106506 21629.419922 159.080368 15067.200195 159.1035 23527.509766 159.116882 651807.4375 161.095825 36195.378906 161.132385 250047.796875 163.112137 47316.679688 163.148102 49770.941406 164.037949 50459.308594 167.085938 29661.109375 168.093201 23633.369141 169.101196 299639.59375 170.108826 53184.921875 171.116852 458344.09375 173.096634 29756.830078 173.132492 228863.578125 175.111908 98843.71875 175.148239 114536.28125 177.126984 71103.5625 179.085663 38659.019531 180.032791 33190.351562 181.101028 77652.28125 183.116882 447935.625 184.125488 27913.570312 185.096375 191145.9375 185.132462 593534.5625 187.112152 75661.359375 187.148056 190604.859375 189.127457 76441.859375 189.163391 68901.453125 191.143616 22208.919922 193.100983 33740.339844 194.048798 32863.230469 194.10939 80440.960938 195.116882 95294.367188 196.124512 57666.210938 197.132401 231492.875 199.112244 12987.290039 199.119171 12253.879883 199.129318 25341.439453 199.132675 14842.179688 199.148132 810059.0625 201.128143 29096.970703 201.163727 204776.875 203.143204 55151.488281 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16764.910156 259.204102 13931.570312 260.095093 59873.128906 262.111694 55243.070312 263.179443 121818.453125 265.194855 57262.289062 267.176422 30327.949219 267.21048 29688.039062 269.189148 19336.740234 274.110413 54346.859375 277.195923 89102.570312 279.211212 38636.078125 281.191162 60085.96875 281.226685 44085.859375 283.207123 33122.488281 283.241394 20920.419922 288.125824 18949.050781 291.212524 33149.070312 293.226715 117850.796875 295.205933 135384.15625 295.242126 204827.46875 300.126038 43755.039062 309.22113 37061.640625 309.257996 137391.28125 311.187317 14051.69043 314.143524 25287.150391 316.156525 18566.099609 319.212036 21865.839844 319.241852 1459448.125 320.245422 22685.789062 320.290802 13818.580078 328.158295 32347.789062 336.153931 13332.740234 337.252411 3201813.25 338.255554 66015.851562 340.158569 30187.509766 342.173889 28229.320312 352.157349 119379.132812 354.172302 86049.429688 355.26239 71414.390625 356.185272 21252.199219 366.174774 25455.939453 368.187958 68877.757812 382.204041 19440.820312 406.20874 20581.080078 408.221924 36755.859375 420.220367 44787.378906 444.258118 28725.640625 457.778198 14008.349609 462.26712 4273127.5 462.4021 31699.369141 463.270355 126172.117188 475.942505 14767.410156 480.27771 139345.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016290510 PEPMASS=533.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurocholic-acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=S(O)(CCNC(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)=O)=O INCHI=InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=WBWWGRHZICKQGZ-FBJWDKEHSA-N PUBMED=TCA_GLUCO_TOLUENE.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290510 SCANS=9692 51.04068 52908.699219 51.360279 277762.75 51.362961 2624048.0 53.36414 363585.34375 55.055149 373534.21875 67.055023 489678.40625 68.858658 57352.890625 69.070717 193707.46875 69.204323 73906.320312 71.478561 57848.808594 76.710098 69857.710938 79.054932 670546.625 81.066277 97406.703125 81.070641 1402885.125 83.049667 75962.726562 83.08622 256782.1875 83.514076 70563.703125 85.065437 608015.0625 91.054771 719839.0 92.553726 363574.75 93.070442 1285155.625 95.049911 115069.6875 95.086121 1924684.875 97.065033 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157.101303 4503460.5 158.108459 119878.828125 159.103302 155381.640625 159.116928 4812232.0 161.096375 209754.40625 161.132614 1743229.25 163.112366 366491.28125 163.148544 168289.5 164.037369 406448.09375 167.085907 287434.09375 169.101135 1753221.125 169.244995 74974.0 170.109085 235752.046875 171.116821 3298334.75 171.131699 122146.710938 173.096283 272195.46875 173.132523 1606196.875 175.112015 714418.0625 175.147827 798868.875 177.127869 389864.375 179.085114 162942.15625 180.032639 187508.96875 181.100891 392924.90625 182.109787 170129.734375 183.116928 2794411.0 184.124771 152563.828125 185.096649 1161805.5 185.132523 3919801.0 187.111877 648317.375 187.148178 1277087.625 189.127625 659339.25 189.163574 449572.5625 191.143188 328606.3125 193.100784 130268.4375 194.048279 189535.3125 194.109344 302224.5 195.116623 611913.6875 196.124466 369489.0625 197.132721 1428238.375 198.139954 152084.875 199.111328 144313.3125 199.128967 106331.40625 199.134567 88527.789062 199.148178 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366.173279 280140.5625 368.191223 386594.71875 380.415283 83186.78125 382.202179 129937.859375 406.202148 90900.203125 408.218964 154782.796875 420.220123 486119.625 444.256256 105633.4375 462.131165 355750.34375 462.159149 239090.53125 462.267242 51671612.0 462.401184 378155.65625 480.277863 7043250.5 498.289612 1456988.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290512 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Sallicylic_acid_carnitine.mzML:scan:3232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290512 SCANS=9693 53.048401 1159.880005 56.819839 1058.829956 57.034409 6976.129883 58.065788 7740.910156 59.073971 3734.860107 60.07716 1693.650024 60.081638 144039.15625 60.084091 1645.640015 62.930828 1318.030029 63.077141 1150.48999 64.427994 1193.800049 65.153572 1202.890015 84.080994 1940.839966 85.029007 131332.0625 92.54863 2806.129883 92.554672 3110.080078 102.091751 153306.671875 103.039383 484069.71875 121.049988 8974.849609 144.065613 2606.850098 144.101898 1720.859985 154.236298 1566.969971 162.084213 13132.990234 162.089935 10974.599609 162.112381 2018953.0 162.134354 10753.400391 162.140625 13390.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016290514 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Sallicylic_acid_carnitine.mzML:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290514 SCANS=9694 56.75647 21939.929688 57.034409 159318.453125 58.06366 61596.351562 58.06599 2787098.5 58.90266 22590.460938 59.06926 45902.230469 59.073818 2468456.75 60.076759 63151.769531 60.081638 5172775.0 60.088089 37110.5 60.583271 27225.369141 63.921211 23061.599609 74.037033 78870.476562 79.055367 31638.269531 84.081253 80450.15625 85.028999 4097874.75 86.097023 36762.859375 88.575706 35286.230469 91.054878 54531.019531 92.551086 59780.179688 95.56543 51162.921875 99.044533 69046.796875 102.091743 4400540.0 102.573181 150122.015625 103.025078 109834.203125 103.028503 62328.0 103.03936 15964331.0 103.053497 114377.953125 104.062683 61038.148438 105.070183 460222.5625 106.335617 26815.5 107.049652 61436.96875 108.080742 37458.070312 113.323196 32224.429688 115.054321 52735.929688 116.570503 159432.984375 117.069946 173456.578125 118.078568 40084.5 119.049759 42594.109375 119.085869 118012.28125 121.049759 129456.859375 122.096283 47134.371094 125.605682 210022.140625 128.062241 40117.800781 129.069946 88259.96875 131.039047 44051.070312 131.049194 1547084.5 132.057129 1677135.75 132.583481 235896.859375 133.064941 2515311.5 133.085266 31230.359375 133.117157 143199.234375 134.068176 208287.265625 145.064789 911885.25 146.072601 2312171.0 146.084747 68606.5625 147.080643 456709.78125 148.083588 51543.988281 148.112076 46018.730469 150.091644 103649.867188 154.134476 32114.689453 154.6082 83749.257812 157.064743 47094.851562 161.059631 32463.429688 162.067688 107881.203125 162.084198 427259.4375 162.089844 355946.0 162.11232 70311712.0 162.134384 331727.75 162.140823 508370.53125 162.148529 196838.578125 162.15654 95669.078125 162.165146 57757.839844 162.62175 195284.140625 163.07518 121527.28125 173.059631 125389.25 174.067383 897132.0625 175.073227 171014.453125 176.069565 65142.230469 176.107239 145481.46875 178.062775 152749.671875 181.109833 40303.109375 182.117294 134579.40625 190.122452 107832.742188 191.069702 57045.078125 192.138046 90354.796875 205.085709 308670.71875 206.09346 476946.875 206.154099 68906.53125 207.101303 1015341.8125 207.157578 35425.78125 208.096375 213033.578125 209.104248 220190.6875 218.117401 104605.539062 222.149399 33051.429688 250.143402 2846996.25 250.164169 22414.169922 251.147858 518164.6875 264.160248 31074.470703 265.164886 38217.210938 266.174469 54229.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016290516 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=Aspirin_carnitine.mzML:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290516 SCANS=9695 57.034389 349952.8125 58.010921 34628.21875 58.063309 72440.289062 58.066399 242892.375 59.074108 132234.59375 60.081669 5043825.0 61.02932 35551.480469 85.029053 5234796.5 92.55307 76986.90625 102.091797 5065098.0 103.025124 125683.03125 103.028488 51734.671875 103.039413 16403163.0 103.057533 49657.089844 119.141457 35694.558594 121.049721 81076.710938 123.87999 32936.949219 125.182182 34965.761719 128.044617 40824.070312 159.832291 35606.449219 162.084122 373542.78125 162.089859 266263.125 162.112442 62069536.0 162.134232 423188.125 162.140594 419222.84375 162.148666 178363.40625 162.165131 58915.699219 162.170639 35679.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016290518 PEPMASS=162.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=OH-Ibuprofen_carnitine.mzML:scan:175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290518 SCANS=9696 57.03447 928592.6875 58.063339 181419.390625 58.066479 875248.3125 59.074181 413605.5625 60.081711 18705486.0 60.088081 130327.40625 60.476189 65060.96875 61.029442 73778.703125 63.794819 69731.59375 72.755676 61975.75 80.945518 76944.257812 85.025169 286912.9375 85.029099 17680880.0 87.718712 72793.742188 92.549637 257181.828125 92.555588 162769.984375 102.086517 183895.515625 102.091873 17783456.0 103.025284 379448.9375 103.028488 391790.0 103.034081 680455.9375 103.039482 58210432.0 121.050133 307542.65625 122.73336 76889.242188 153.958435 71607.679688 161.108139 94276.789062 161.120468 188244.671875 162.045776 89793.898438 162.050995 120518.351562 162.060822 157377.578125 162.06871 286208.84375 162.076187 644167.3125 162.084564 1774046.0 162.090164 1642611.75 162.112549 231678528.0 162.135178 954526.3125 162.140884 1669895.375 162.148987 482022.46875 162.156662 242860.578125 162.165085 149811.359375 162.171936 172051.984375 163.113983 152310.609375 163.126251 89313.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016290520 PEPMASS=184.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=carnitine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC(C[N+](C)(C)C)CC(O)=O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHIAUX=PHIQHXFUZVPYII-UHFFFAOYSA-O PUBMED=OH-Ibuprofen_carnitine.mzML:scan:180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290520 SCANS=9697 73.777443 1144.560059 82.853104 1193.920044 92.552757 2582.26001 102.091827 4278.649902 113.963913 1495.26001 114.965523 2391.669922 119.987373 1520.23999 125.001907 4209.060059 125.021179 613722.375 125.039963 4938.799805 131.973969 2067.23999 132.976669 2273.350098 137.998459 4144.419922 143.021317 1943.599976 143.031647 22803.060547 160.971588 2512.429932 166.047775 6022.060059 176.350296 1254.02002 184.094528 240696.90625 184.145081 2329.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016290521 PEPMASS=660.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_L-threonine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C37H42FN3O7/c1-22(2)34-32(36(46)39-27-12-8-5-9-13-27)31(24-10-6-4-7-11-24)35(25-14-16-26(38)17-15-25)41(34)19-18-28(43)20-29(44)21-30(45)40-33(23(3)42)37(47)48/h4-17,22-23,28-29,33,42-44H,18-21H2,1-3H3,(H,39,46)(H,40,45)(H,47,48)/t23-,28-,29-,33+/m1/s1 INCHIAUX=PCLVEBQYYGZXRW-DZWLNOKHSA-N PUBMED=Atrovas_3.mzML:scan:3081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290521 SCANS=9698 54.487881 1715.380005 74.060822 2032.140015 89.060257 3061.889893 92.552383 16031.459961 118.321632 2672.98999 120.065857 2173.110107 133.085831 3374.649902 167.084335 2079.429932 183.061584 2056.98999 187.585464 1920.469971 197.503036 2171.689941 201.800781 1970.319946 232.337875 2192.149902 249.093155 2839.879883 250.102448 10964.480469 276.081879 14077.129883 276.118927 5010.959961 277.129242 2622.830078 292.150116 3227.97998 300.11972 2652.149902 302.097961 7854.689941 306.128876 3354.75 308.737793 2300.649902 318.12912 17538.460938 320.146149 4737.779785 346.895874 2262.580078 362.155975 10014.259766 363.906494 2415.340088 370.12149 4697.97998 404.201233 4069.76001 406.182434 7065.839844 430.180237 4812.350098 441.251923 2231.820068 448.191772 9201.379883 466.193359 2391.689941 541.271912 2978.810059 549.237366 7024.080078 567.248657 15033.990234 582.610413 2810.969971 598.212708 2423.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016290523 PEPMASS=644.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_gamma-aminobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCCC(=O)O INCHI=InChI=1S/C37H42FN3O6/c1-24(2)35-34(37(47)40-28-12-7-4-8-13-28)33(25-10-5-3-6-11-25)36(26-15-17-27(38)18-16-26)41(35)21-19-29(42)22-30(43)23-31(44)39-20-9-14-32(45)46/h3-8,10-13,15-18,24,29-30,42-43H,9,14,19-23H2,1-2H3,(H,39,44)(H,40,47)(H,45,46)/t29-,30-/m1/s1 INCHIAUX=WICZGBHTKSSOGX-LOYHVIPDSA-N PUBMED=Atrovas_3.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290523 SCANS=9699 54.59486 1932.72998 55.246712 2001.199951 57.248161 3254.409912 58.829559 2023.0 59.249062 4512.990234 61.250439 6637.430176 69.03421 5328.640137 79.054832 3013.379883 81.070534 3765.26001 83.049721 4175.600098 86.060699 59559.179688 87.044434 8270.459961 92.552383 21477.759766 101.060089 7759.97998 104.071053 11145.639648 107.049583 3475.01001 109.044281 2166.780029 110.302544 2288.800049 115.054588 2492.01001 130.049988 24265.050781 151.501129 2765.649902 156.06517 3165.639893 169.100418 2990.969971 174.075745 3760.919922 179.085541 7033.080078 184.829544 2618.550049 197.095932 18130.019531 209.075104 4035.949951 221.074799 2833.26001 228.081543 3098.860107 233.076477 5238.799805 236.086731 3644.52002 237.09549 3323.379883 238.102478 2970.370117 248.087189 18830.890625 249.09465 8562.080078 250.102539 69518.6875 260.086639 8278.910156 261.095154 3253.870117 262.1026 7203.220215 264.082245 20387.830078 274.10257 6254.689941 275.073303 2471.610107 275.10968 8074.009766 276.081757 200109.875 276.117188 34558.261719 277.089539 6958.970215 277.125336 5960.060059 278.097229 10095.910156 287.109802 3618.98999 288.079742 3250.659912 288.118195 5294.450195 290.1008 4594.950195 290.133209 21712.349609 292.116638 4511.009766 292.14801 17284.640625 294.16275 3198.590088 300.117889 21907.429688 301.087189 3284.560059 302.098145 90680.390625 302.132629 16778.710938 303.104767 10706.120117 304.113556 3889.159912 305.121063 3206.73999 306.128601 27673.519531 316.148865 4807.370117 318.128998 148558.265625 318.164337 10089.240234 320.107727 12576.959961 320.144287 37006.671875 328.112701 20569.179688 328.147736 4437.910156 336.137878 7136.970215 342.130188 12511.700195 344.143646 17163.179688 346.12262 16391.929688 346.158051 4225.370117 352.113068 3171.639893 360.174957 7985.029785 362.154663 106913.320312 370.122559 55467.890625 370.160736 6197.790039 384.171051 4098.890137 386.19101 7420.950195 388.131378 8919.580078 388.174622 19692.75 394.15744 3517.939941 404.201111 15625.820312 406.182404 46921.101562 412.17038 19372.660156 422.213165 6769.830078 430.180939 46321.640625 448.191315 33866.910156 455.174683 6818.970215 473.185577 8750.629883 489.2547 2813.860107 497.223724 24396.589844 507.263153 7606.109863 515.234131 40096.609375 525.275513 2718.23999 533.244812 107243.34375 551.254944 139953.515625 551.341125 6286.109863 552.260193 3101.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016290526 PEPMASS=559.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C[C@@H](C[C@@H](CCn1c(c2ccc(F)cc2)c(c3ccccc3)c(C(Nc4ccccc4)=O)c1C(C)C)O)O)O INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 INCHIAUX=XUKUURHRXDUEBC-KAYWLYCHSA-N PUBMED=Atrovas_3.mzML:scan:3182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290526 SCANS=9700 51.603161 10190.379883 51.80014 12321.160156 62.236629 9689.839844 63.139481 8603.169922 75.14637 12844.040039 78.735428 9523.620117 79.055054 23877.429688 83.049698 29560.179688 85.066658 8915.030273 89.023659 14745.759766 92.049751 34135.75 92.548782 48477.660156 92.555206 30750.910156 95.0494 22761.509766 101.060089 15762.839844 115.054314 22371.480469 118.966469 11733.129883 120.044403 68186.9375 122.039978 20729.429688 133.044968 23022.369141 147.059921 18905.460938 154.065674 19084.480469 178.407425 11465.259766 203.085709 39444.628906 209.076172 48667.539062 222.069992 17559.480469 223.091187 33722.460938 230.094864 57157.21875 233.075958 110023.710938 235.078339 101085.109375 236.086624 15827.879883 237.094757 67077.976562 238.102631 236952.375 248.0867 170334.59375 249.070297 23916.539062 249.094635 319985.5625 250.102524 2770784.5 251.10881 24262.660156 252.117645 97356.25 259.090332 26420.769531 261.09552 30588.25 262.102661 175650.46875 263.110046 16972.320312 264.082031 51417.449219 264.117798 58660.699219 274.102722 47519.539062 275.110992 16488.199219 276.082794 108459.46875 276.118042 1085631.875 276.149109 28297.980469 277.125397 55747.070312 278.132568 25478.919922 279.141266 27825.630859 280.149567 61398.5 288.11911 34991.300781 289.126007 24488.259766 290.133118 70435.242188 292.124176 19307.0 292.149261 891322.6875 292.183228 25663.130859 294.094147 18205.730469 294.131165 20106.660156 294.164948 135611.046875 295.216736 12072.419922 300.118591 30243.179688 302.09726 61391.199219 302.134155 158903.3125 303.140717 23394.359375 304.146118 15905.320312 306.128021 74627.0 316.149445 50710.769531 318.128876 42967.328125 318.165375 139226.078125 320.110901 23944.960938 320.144562 86367.820312 334.122894 16862.359375 336.176483 41156.949219 344.144745 55638.0 344.180847 16241.929688 360.139435 17870.400391 361.142761 17409.240234 362.154572 289430.90625 362.191711 18454.470703 378.223114 15109.75 379.158051 20029.210938 380.164581 392581.59375 388.134277 13939.450195 398.177338 66308.523438 402.186707 18591.580078 404.20163 99351.71875 406.185608 22462.339844 411.187286 16167.209961 422.212585 426628.1875 424.156403 27468.509766 430.179962 46737.71875 431.83194 13258.709961 440.223053 3311599.25 441.229065 23125.160156 448.190491 48815.859375 466.201904 299920.34375 559.264709 26545.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016290528 PEPMASS=559.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C[C@@H](C[C@@H](CCn1c(c2ccc(F)cc2)c(c3ccccc3)c(C(Nc4ccccc4)=O)c1C(C)C)O)O)O INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 INCHIAUX=XUKUURHRXDUEBC-KAYWLYCHSA-N PUBMED=Atrovas_3.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290528 SCANS=9701 53.401241 1493.469971 54.83287 1702.699951 59.50877 1531.650024 88.066353 2246.459961 92.548317 3611.550049 92.554359 5868.680176 99.964233 2234.810059 117.895844 1877.780029 145.961456 1938.199951 146.856247 1929.369995 164.282745 1841.319946 168.479782 1863.959961 250.102386 14926.709961 251.668442 2073.090088 276.118713 5779.459961 292.149445 8038.779785 362.155426 2479.22998 362.473724 2470.679932 380.166534 3357.909912 422.212769 3194.080078 440.224365 22243.460938 466.207275 2190.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016290530 PEPMASS=644.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_4-aminobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCCC(=O)O INCHI=InChI=1S/C37H42FN3O6/c1-24(2)35-34(37(47)40-28-12-7-4-8-13-28)33(25-10-5-3-6-11-25)36(26-15-17-27(38)18-16-26)41(35)21-19-29(42)22-30(43)23-31(44)39-20-9-14-32(45)46/h3-8,10-13,15-18,24,29-30,42-43H,9,14,19-23H2,1-2H3,(H,39,44)(H,40,47)(H,45,46)/t29-,30-/m1/s1 INCHIAUX=WICZGBHTKSSOGX-LOYHVIPDSA-N PUBMED=Atrovas_2.mzML:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290530 SCANS=9702 50.57486 1642.160034 59.249069 5358.450195 61.250389 7605.740234 69.034111 8269.129883 74.123932 2747.590088 74.127869 2057.550049 79.054703 4498.040039 81.070389 3682.570068 86.060692 52484.121094 87.044434 7284.640137 92.549042 4692.359863 92.554077 5106.359863 96.741814 2412.600098 97.06498 3212.98999 101.059914 8720.110352 101.594009 2278.159912 104.070763 9674.549805 107.049377 3590.590088 109.045021 3472.929932 130.049942 15333.839844 144.080063 3443.189941 156.065063 4457.430176 179.085068 7738.160156 197.096436 17323.130859 209.076324 2724.370117 210.113571 3216.540039 221.076279 4454.339844 233.076691 4477.870117 248.086502 12996.009766 249.070908 3056.090088 249.093826 8606.219727 249.327499 2736.810059 249.650757 2912.100098 250.102417 56046.621094 260.08728 3911.159912 262.102417 9182.150391 264.081299 19682.320312 273.10849 3744.909912 274.102509 7070.22998 275.110229 8029.839844 276.082092 176158.59375 276.117188 29020.960938 277.089325 11223.530273 277.126282 6356.77002 278.097015 10614.44043 278.129456 2404.800049 288.116425 4333.620117 290.133636 21785.330078 291.105133 3782.530029 291.144684 2520.840088 292.119812 2786.340088 292.148743 17012.179688 300.08725 3261.419922 300.116821 15912.389648 301.090149 2683.290039 302.063263 5169.100098 302.096863 77958.84375 302.133484 17022.490234 303.102814 4738.560059 304.11142 3040.050049 306.128815 22774.380859 316.148499 3432.449951 318.128876 150038.28125 318.163574 8226.849609 320.107147 8068.47998 320.14389 39368.261719 328.112305 19476.839844 336.13913 5779.830078 342.126587 16151.660156 344.143921 22141.160156 346.122528 18683.519531 346.160889 5663.939941 360.175171 9629.150391 362.155121 90373.96875 362.192749 1909.410034 370.123016 50836.210938 370.164795 6080.919922 384.175354 2818.530029 386.18985 7960.379883 388.130585 9704.480469 388.17569 15711.769531 404.201385 14668.349609 406.182312 47486.589844 412.172607 15431.849609 430.18158 42496.140625 448.19162 35073.78125 455.175476 7809.799805 473.184875 10352.719727 487.239258 5132.060059 491.193756 3644.01001 497.222961 24786.900391 507.265839 4567.370117 515.234802 43217.390625 525.273682 6411.580078 533.244446 113976.078125 551.254944 146352.828125 551.324036 1832.579956 551.342896 4534.149902 616.54187 2481.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016290532 PEPMASS=629.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_putrescine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCCCN INCHI=InChI=1S/C37H45FN4O4/c1-25(2)35-34(37(46)41-29-13-7-4-8-14-29)33(26-11-5-3-6-12-26)36(27-15-17-28(38)18-16-27)42(35)22-19-30(43)23-31(44)24-32(45)40-21-10-9-20-39/h3-8,11-18,25,30-31,43-44H,9-10,19-24,39H2,1-2H3,(H,40,45)(H,41,46)/t30-,31-/m1/s1 INCHIAUX=BHKVNTPKFHCQBR-FIRIVFDPSA-N PUBMED=Atrovas_2.mzML:scan:2250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290532 SCANS=9703 59.587872 6177.160156 70.06562 4500.029785 72.078293 2039.670044 72.081512 21421.640625 89.107887 3252.01001 92.550972 4207.799805 95.000511 2363.689941 97.785721 1958.030029 98.060562 10881.669922 101.06012 2354.51001 102.587791 1964.77002 107.049507 2608.5 115.086487 7531.700195 131.29512 2046.849976 140.107635 2183.659912 178.122787 3944.879883 179.085007 3586.76001 182.665207 2223.129883 185.091049 2524.899902 195.149063 3520.570068 197.095627 3236.310059 233.076187 2938.389893 235.079269 2557.25 238.101364 4058.080078 248.086548 9584.669922 249.094498 9950.070312 250.076218 3886.050049 250.102356 73770.90625 264.081299 9153.030273 264.11792 4505.350098 276.081635 53423.769531 276.117676 41709.589844 277.124634 4019.5 278.096313 3347.340088 280.149353 2818.300049 288.922607 2840.159912 290.133789 7171.75 292.149628 32998.609375 294.092285 2513.550049 294.163361 4747.930176 300.116547 5898.359863 302.09668 20036.160156 302.133331 22618.400391 306.128235 12726.919922 316.149811 3712.030029 318.127899 23900.710938 318.164856 23497.320312 320.109436 4362.339844 320.144257 7103.189941 328.110687 3466.23999 336.137634 2673.800049 342.127686 4868.839844 344.143616 15127.230469 344.180847 11241.410156 346.122528 3574.790039 360.177216 3381.51001 362.153839 31923.900391 362.192413 3275.050049 369.141418 3319.780029 370.122223 6109.359863 388.171417 3799.98999 404.200897 6611.379883 406.179962 9484.129883 412.17337 3483.030029 422.209961 6952.97998 430.181763 6966.799805 432.244049 3228.27002 448.191742 7540.759766 450.253906 6866.339844 458.221191 4717.759766 474.289917 13085.509766 475.273224 2893.25 476.234283 5210.790039 491.264984 4116.509766 492.302155 36244.191406 494.244446 3760.77002 500.270325 18129.75 510.312286 2823.72998 518.280823 25866.689453 536.292114 121142.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016290534 PEPMASS=643.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCCC(N)=O INCHI=InChI=1S/C37H43FN4O5/c1-24(2)35-34(37(47)41-28-12-7-4-8-13-28)33(25-10-5-3-6-11-25)36(26-15-17-27(38)18-16-26)42(35)21-19-29(43)22-30(44)23-32(46)40-20-9-14-31(39)45/h3-8,10-13,15-18,24,29-30,43-44H,9,14,19-23H2,1-2H3,(H2,39,45)(H,40,46)(H,41,47)/t29-,30-/m1/s1 INCHIAUX=NNOOHLWVOZIETD-LOYHVIPDSA-N PUBMED=Atrovas_2.mzML:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290534 SCANS=9704 59.139889 4700.259766 59.249088 2831.409912 61.14098 3056.98999 69.034103 3542.090088 71.695152 2228.01001 76.64135 2206.669922 79.054626 2951.899902 81.070892 2406.669922 81.318024 2196.899902 83.049522 2643.290039 85.076401 5588.060059 86.060677 112818.828125 87.308731 2643.530029 92.552513 4633.660156 96.691002 2207.649902 97.465477 2038.369995 101.060272 5791.549805 103.087051 22915.830078 107.04937 4458.600098 109.339607 2155.5 124.602173 2264.120117 124.99926 2258.129883 125.060211 2764.199951 129.066025 3220.550049 130.050049 11619.459961 138.217743 2344.409912 141.070602 4054.209961 156.065536 5557.959961 169.100174 4525.830078 171.11232 2599.060059 179.085861 9158.459961 193.995468 2413.300049 197.096115 18828.480469 221.076172 4936.129883 227.13826 3724.649902 229.045258 2666.919922 233.076721 2581.02002 235.075516 2598.929932 241.388474 2274.310059 248.086899 13799.650391 249.095093 7130.669922 250.102554 40935.890625 252.08168 2900.340088 260.087738 5765.919922 262.103516 4842.290039 264.081635 15516.790039 264.114777 3164.570068 274.102356 6572.390137 275.109436 5680.740234 276.082001 197149.6875 276.117096 24935.630859 277.088165 14756.330078 277.118713 2336.47998 278.096832 6396.22998 278.134613 2868.860107 288.084351 5407.430176 288.117554 9539.469727 290.100769 4872.240234 290.13266 21782.589844 292.115814 2985.459961 292.149902 9491.900391 300.085785 3545.629883 300.117767 18510.109375 302.097321 76656.632812 302.132996 14126.839844 303.104797 13333.980469 304.114838 3126.679932 306.128357 16965.0 316.113281 2941.320068 316.148926 4773.990234 318.128754 155918.1875 318.160889 5116.839844 319.132904 2989.840088 320.107574 8703.389648 320.143463 39758.601562 328.113464 12600.320312 330.128204 2704.699951 336.139221 7064.529785 342.129486 9337.879883 344.143341 15662.769531 344.180084 3084.77002 346.122589 18040.640625 346.158295 5364.870117 360.175354 8569.599609 362.155029 83810.382812 370.123108 43212.339844 370.161865 7402.450195 384.177032 5844.839844 386.190216 11163.790039 388.12674 12757.429688 388.176331 15046.480469 394.156555 2895.870117 404.202484 27390.679688 406.183258 36271.269531 412.170105 21661.710938 422.214935 2874.27002 430.181091 57026.058594 448.191925 61501.980469 455.174988 13213.089844 465.859558 2760.600098 472.201263 5731.600098 496.23999 13050.05957 497.225861 16357.490234 514.25061 21777.119141 515.232971 33431.621094 524.289307 2762.830078 532.260559 68510.0625 533.244995 49541.980469 550.269897 65401.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016290536 PEPMASS=701.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_tryptamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C43H45FN4O4/c1-28(2)41-40(43(52)47-33-13-7-4-8-14-33)39(29-11-5-3-6-12-29)42(30-17-19-32(44)20-18-30)48(41)24-22-34(49)25-35(50)26-38(51)45-23-21-31-27-46-37-16-10-9-15-36(31)37/h3-20,27-28,34-35,46,49-50H,21-26H2,1-2H3,(H,45,51)(H,47,52)/t34-,35-/m1/s1 INCHIAUX=GWQBEIJMWYMILF-VSJLXWSYSA-N PUBMED=Atrovas_2.mzML:scan:3089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290536 SCANS=9705 56.841801 10950.089844 58.913792 13681.120117 65.586357 31562.820312 67.337784 12993.139648 67.584473 11469.599609 67.587692 32486.119141 92.55117 125936.726562 95.140106 10930.75 101.060226 24299.939453 112.194061 12288.730469 115.054588 15746.169922 117.070084 49212.761719 119.662552 13077.480469 120.473549 11151.879883 128.061813 12858.75 132.080841 45254.089844 141.070541 17434.839844 143.07309 35050.929688 144.080841 2777429.75 145.083237 19654.550781 147.5867 13125.75 155.060562 14834.19043 159.091812 25937.550781 161.10759 58560.988281 169.101379 31327.509766 179.085602 47436.878906 187.086548 135070.703125 197.096298 117130.953125 220.067963 15623.790039 221.076462 26032.269531 231.113205 30352.169922 235.080322 17305.939453 237.070709 17914.560547 238.101913 19224.919922 248.085938 102063.46875 249.071228 17553.650391 249.095184 31272.449219 250.102615 226574.71875 260.086823 23340.5 260.299591 15373.169922 262.104584 24858.310547 264.082153 126382.96875 267.148438 39193.671875 270.086426 13395.030273 274.026154 13138.910156 274.104218 29132.849609 275.073608 21540.25 275.110291 17123.560547 276.082062 1178456.75 276.117218 131991.8125 277.089355 83298.21875 277.122375 25926.169922 278.097656 48987.480469 278.132202 13397.429688 285.094147 17143.619141 285.159363 41967.820312 288.118561 39168.71875 290.098785 36096.789062 290.134308 134393.734375 292.150452 56070.460938 300.117462 106082.03125 302.097748 351163.65625 302.134033 89380.351562 303.105896 76222.148438 304.115601 22375.849609 304.14917 13254.240234 306.127869 138901.21875 306.160431 14278.410156 313.089203 14379.69043 316.115021 24812.259766 316.148682 29328.060547 318.090485 17214.240234 318.10022 17466.5 318.128784 1004315.4375 319.134613 25768.460938 320.108002 60891.449219 320.145111 203428.53125 326.135254 15094.209961 328.114014 128092.117188 328.150818 23199.789062 336.139191 41339.878906 342.129028 56181.679688 342.165924 17484.039062 344.145813 109142.367188 344.183533 22010.230469 346.123383 90782.609375 346.161438 43187.359375 352.148712 19463.660156 360.177673 52858.878906 362.154877 543203.8125 370.122681 250489.5 370.162262 45331.738281 384.174286 21909.289062 386.192017 34876.988281 387.149567 18979.550781 388.131866 39150.230469 388.172577 104325.179688 404.202576 83103.171875 406.182373 200100.625 412.170349 88529.757812 422.213806 34416.28125 430.181702 210531.796875 447.207092 16219.679688 448.192657 83545.976562 465.221527 28342.960938 477.217041 15568.549805 512.215515 17063.449219 530.222961 166525.375 548.233826 29682.560547 554.262329 132119.828125 572.271362 233121.453125 590.281616 574607.25 590.376587 19981.480469 608.291992 549456.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016290538 PEPMASS=643.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_cadaverine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCCCCN INCHI=InChI=1S/C38H47FN4O4/c1-26(2)36-35(38(47)42-30-14-8-4-9-15-30)34(27-12-6-3-7-13-27)37(28-16-18-29(39)19-17-28)43(36)23-20-31(44)24-32(45)25-33(46)41-22-11-5-10-21-40/h3-4,6-9,12-19,26,31-32,44-45H,5,10-11,20-25,40H2,1-2H3,(H,41,46)(H,42,47)/t31-,32-/m1/s1 INCHIAUX=XLYCYLSGAQZHJY-ROJLCIKYSA-N PUBMED=Atrovas_2.mzML:scan:2375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290538 SCANS=9706 53.59034 1971.069946 54.263439 1889.560059 56.66507 1888.439941 58.066051 2423.97998 61.142311 2467.800049 61.1451 7584.799805 63.421242 1860.130005 69.070534 2789.719971 84.081482 19663.439453 86.097076 26726.429688 92.550079 4804.410156 103.123299 4324.819824 103.268387 2072.01001 107.04953 3153.110107 112.076103 5480.75 113.762657 2240.5 123.120148 2124.530029 129.102509 6355.569824 151.577744 2472.370117 197.096725 3158.179932 203.261414 2381.25 208.644791 2144.139893 209.165039 4725.149902 238.101913 2577.77002 241.94722 2824.679932 244.441208 2362.159912 248.087387 6169.779785 249.095016 10899.05957 250.102615 63293.820312 262.100372 2438.590088 264.081329 6071.72998 264.117706 2216.23999 274.101715 2661.449951 276.081635 43777.199219 276.117676 30295.119141 277.087677 2878.120117 278.097321 2623.070068 279.139343 2484.649902 280.149078 2705.780029 288.11676 2451.040039 290.133575 8015.950195 291.461578 2513.75 292.148865 25215.320312 300.11792 6597.419922 302.096558 16880.679688 302.13324 19288.869141 303.105347 3236.77002 306.128723 6407.580078 316.113678 3519.179932 316.148895 2695.850098 318.127472 20297.199219 318.164917 26048.490234 320.109619 4922.529785 320.144257 6760.149902 328.110718 3079.159912 336.176849 2863.22998 342.129852 2707.530029 344.143616 14364.370117 344.18158 5283.799805 346.123016 4404.899902 360.174408 3023.389893 362.154083 26155.550781 362.192291 4532.040039 370.120911 4262.140137 380.202271 7566.859863 386.191498 2855.540039 388.170715 3392.330078 404.198425 4176.060059 406.182281 12103.990234 412.170746 3608.689941 422.20874 3407.060059 430.179535 5595.649902 448.190643 5371.02002 472.241119 5303.669922 479.273895 3563.379883 488.307648 12400.129883 490.249451 3703.040039 505.24707 9591.299805 506.31662 22648.390625 508.26123 5353.669922 514.285522 13885.839844 522.309021 3874.459961 524.328918 4094.459961 532.295837 20991.650391 550.307434 129540.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016290540 PEPMASS=662.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_phenylethylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCc1ccccc1 INCHI=InChI=1S/C41H44FN3O4/c1-28(2)39-38(41(49)44-33-16-10-5-11-17-33)37(30-14-8-4-9-15-30)40(31-18-20-32(42)21-19-31)45(39)25-23-34(46)26-35(47)27-36(48)43-24-22-29-12-6-3-7-13-29/h3-21,28,34-35,46-47H,22-27H2,1-2H3,(H,43,48)(H,44,49)/t34-,35-/m1/s1 INCHIAUX=VTORWHZNDYZYLN-VSJLXWSYSA-N PUBMED=Atrovas_2.mzML:scan:3095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290540 SCANS=9707 54.578869 22737.330078 59.250648 26259.119141 60.306469 18050.970703 61.252071 90587.4375 62.958092 17968.570312 63.253262 87612.75 63.99194 21487.689453 64.279984 19573.199219 66.433861 20875.949219 79.054741 54375.070312 81.070633 134949.421875 83.049698 28645.679688 92.547997 55557.039062 92.554222 69192.3125 94.860031 21779.169922 95.049294 38942.679688 95.591072 23685.800781 101.060127 118270.84375 103.05455 27136.210938 105.063133 51112.589844 105.070328 1663283.25 109.045486 38189.070312 109.052841 23266.189453 122.088783 28562.859375 122.096703 283785.28125 125.059647 25487.599609 130.065216 47338.660156 141.070465 23209.789062 148.07576 415003.71875 169.101273 29543.400391 179.085342 116337.171875 188.507126 22201.050781 190.12207 43852.878906 192.101471 137459.28125 197.096207 255503.921875 209.080276 22259.330078 216.137268 54807.308594 221.07608 60389.519531 228.137161 46568.289062 233.074722 53496.519531 235.078491 26969.199219 236.085892 40113.828125 237.093842 33917.429688 244.134216 29255.25 246.148102 56456.71875 248.085678 215695.09375 249.070999 27542.480469 249.09491 97942.757812 250.102386 711004.9375 251.105774 25384.839844 252.081268 32706.109375 260.086182 73099.3125 261.092651 59973.929688 262.102356 113823.289062 264.08136 267862.5 264.115997 40440.851562 264.160004 33521.890625 266.096771 24750.300781 274.102631 117718.890625 275.109711 124570.242188 276.082123 2822311.25 276.116669 368222.71875 277.088501 146681.875 277.124969 81678.71875 278.096863 145318.8125 278.130615 49205.179688 280.154449 28055.0 287.108887 55786.089844 288.085968 40766.660156 288.117859 108738.851562 290.097382 78536.882812 290.133148 325927.9375 292.149536 218388.171875 294.091187 35450.058594 298.102203 27556.880859 300.087311 31106.880859 300.118835 325380.6875 301.092682 30157.050781 301.125458 29532.119141 302.096771 1066368.875 302.132996 294704.25 303.104431 118071.140625 304.111938 83261.023438 306.128082 331807.15625 314.131805 25635.689453 316.149597 81423.429688 318.128754 2236186.0 318.162476 84544.046875 320.107086 147463.21875 320.143585 606929.875 326.135468 39980.191406 328.11319 362627.09375 328.147888 39234.691406 329.116943 28996.699219 336.137329 89805.28125 341.118469 27592.039062 342.129639 189176.5625 342.165466 35071.191406 344.144623 231555.96875 344.181732 47245.429688 346.12265 206339.9375 346.160706 58234.960938 352.149475 52088.621094 360.175995 122273.242188 362.154968 1413140.75 362.192932 26657.169922 363.156219 38686.628906 370.122284 616774.25 370.16098 104140.882812 384.172791 39719.238281 386.189941 72380.40625 388.131104 97291.28125 388.175018 265702.15625 394.161011 47558.289062 404.202362 161419.234375 406.182037 629752.1875 412.170776 177875.09375 422.208191 38446.640625 430.181061 430527.9375 448.190094 133798.28125 473.203522 41629.410156 491.21225 401933.15625 509.222809 72363.84375 515.250549 294725.90625 533.18457 37281.320312 533.260254 603576.875 543.301025 34805.03125 551.270081 1622995.625 552.271606 35496.390625 569.281128 1731117.125 653.295532 28993.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016290542 PEPMASS=643.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_4-aminobutanamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NC(=O)CCCN INCHI=InChI=1S/C37H43FN4O5/c1-24(2)35-34(37(47)40-28-12-7-4-8-13-28)33(25-10-5-3-6-11-25)36(26-15-17-27(38)18-16-26)42(35)21-19-29(43)22-30(44)23-32(46)41-31(45)14-9-20-39/h3-8,10-13,15-18,24,29-30,43-44H,9,14,19-23,39H2,1-2H3,(H,40,47)(H,41,45,46)/t29-,30-/m1/s1 INCHIAUX=TWENNDNAQRFQJR-LOYHVIPDSA-N PUBMED=Atrovas_2.mzML:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290542 SCANS=9708 59.139889 4700.259766 59.249088 2831.409912 61.14098 3056.98999 69.034103 3542.090088 71.695152 2228.01001 76.64135 2206.669922 79.054626 2951.899902 81.070892 2406.669922 81.318024 2196.899902 83.049522 2643.290039 85.076401 5588.060059 86.060677 112818.828125 87.308731 2643.530029 92.552513 4633.660156 96.691002 2207.649902 97.465477 2038.369995 101.060272 5791.549805 103.087051 22915.830078 107.04937 4458.600098 109.339607 2155.5 124.602173 2264.120117 124.99926 2258.129883 125.060211 2764.199951 129.066025 3220.550049 130.050049 11619.459961 138.217743 2344.409912 141.070602 4054.209961 156.065536 5557.959961 169.100174 4525.830078 171.11232 2599.060059 179.085861 9158.459961 193.995468 2413.300049 197.096115 18828.480469 221.076172 4936.129883 227.13826 3724.649902 229.045258 2666.919922 233.076721 2581.02002 235.075516 2598.929932 241.388474 2274.310059 248.086899 13799.650391 249.095093 7130.669922 250.102554 40935.890625 252.08168 2900.340088 260.087738 5765.919922 262.103516 4842.290039 264.081635 15516.790039 264.114777 3164.570068 274.102356 6572.390137 275.109436 5680.740234 276.082001 197149.6875 276.117096 24935.630859 277.088165 14756.330078 277.118713 2336.47998 278.096832 6396.22998 278.134613 2868.860107 288.084351 5407.430176 288.117554 9539.469727 290.100769 4872.240234 290.13266 21782.589844 292.115814 2985.459961 292.149902 9491.900391 300.085785 3545.629883 300.117767 18510.109375 302.097321 76656.632812 302.132996 14126.839844 303.104797 13333.980469 304.114838 3126.679932 306.128357 16965.0 316.113281 2941.320068 316.148926 4773.990234 318.128754 155918.1875 318.160889 5116.839844 319.132904 2989.840088 320.107574 8703.389648 320.143463 39758.601562 328.113464 12600.320312 330.128204 2704.699951 336.139221 7064.529785 342.129486 9337.879883 344.143341 15662.769531 344.180084 3084.77002 346.122589 18040.640625 346.158295 5364.870117 360.175354 8569.599609 362.155029 83810.382812 370.123108 43212.339844 370.161865 7402.450195 384.177032 5844.839844 386.190216 11163.790039 388.12674 12757.429688 388.176331 15046.480469 394.156555 2895.870117 404.202484 27390.679688 406.183258 36271.269531 412.170105 21661.710938 422.214935 2874.27002 430.181091 57026.058594 448.191925 61501.980469 455.174988 13213.089844 465.859558 2760.600098 472.201263 5731.600098 496.23999 13050.05957 497.225861 16357.490234 514.25061 21777.119141 515.232971 33431.621094 524.289307 2762.830078 532.260559 68510.0625 533.244995 49541.980469 550.269897 65401.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016290544 PEPMASS=628.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_2-methylbutylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C INCHI=InChI=1S/C38H46FN3O4/c1-5-26(4)24-40-33(45)23-32(44)22-31(43)20-21-42-36(25(2)3)35(38(46)41-30-14-10-7-11-15-30)34(27-12-8-6-9-13-27)37(42)28-16-18-29(39)19-17-28/h6-19,25-26,31-32,43-44H,5,20-24H2,1-4H3,(H,40,45)(H,41,46)/t26?,31-,32-/m1/s1 INCHIAUX=FOYCKCGPDFSVBH-KCWVPFSXSA-N PUBMED=Atrovas_2.mzML:scan:3105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290544 SCANS=9709 50.802841 5429.839844 53.03957 4815.700195 55.474819 9299.740234 57.476089 26106.509766 59.474041 9775.25 59.477261 34727.039062 68.920998 5289.27002 71.086349 58922.898438 79.054863 6796.02002 81.070602 41218.710938 83.049812 8120.240234 88.112671 43002.800781 92.548126 22971.740234 92.554741 27047.769531 93.055443 5411.390137 99.081238 6085.189941 101.060257 27280.75 102.807953 5951.339844 114.561836 4867.75 146.365387 6289.459961 156.138168 18401.179688 158.117554 38597.589844 169.101898 9746.959961 179.085388 22807.75 182.154144 15252.019531 194.154556 17961.560547 197.095505 55119.230469 212.16391 26293.369141 213.041016 6444.640137 221.075912 6318.470215 230.175446 8790.639648 233.07608 11443.040039 236.086075 9527.389648 238.102997 10239.719727 246.33049 5966.290039 248.064316 7586.319824 248.086548 40365.75 249.09346 31272.390625 250.102478 172434.6875 252.081787 6381.569824 259.083801 6356.879883 260.086334 13982.230469 261.094574 7144.75 262.102722 19623.210938 263.109192 8165.810059 264.082092 59997.210938 264.109436 9532.799805 274.102814 22366.849609 275.110901 23145.050781 276.082062 629294.6875 276.117218 88897.023438 277.089569 41080.480469 277.125183 18065.939453 278.097443 37458.441406 278.131378 11894.830078 285.098267 8016.310059 287.110535 6936.470215 288.082458 8411.330078 288.117218 20265.550781 289.092987 6853.339844 290.097565 17152.330078 290.133026 88714.523438 291.105652 8496.589844 292.116364 9294.719727 292.148529 36597.691406 294.090912 8150.450195 294.126984 5964.029785 300.117645 50575.378906 302.097168 247522.609375 302.133423 51840.519531 303.10434 46393.789062 304.112091 15686.139648 305.120239 8222.860352 306.128754 81205.46875 314.133087 10889.150391 316.14978 17114.179688 318.090302 12226.799805 318.128815 548183.125 318.161224 18290.179688 320.10788 32893.480469 320.143768 159088.046875 328.113647 85422.046875 328.148682 11530.679688 336.140259 36756.050781 342.128723 31579.310547 344.144409 67284.15625 346.123077 42628.019531 346.159973 23537.710938 352.149231 15561.169922 360.175323 29732.699219 362.154541 337664.46875 366.162567 7243.220215 369.138916 48359.289062 370.122498 154552.4375 370.161438 25334.849609 380.165588 7946.709961 384.177551 13299.5 386.191742 17747.740234 388.131195 20086.320312 388.173676 71088.640625 394.157288 7741.859863 404.202118 44868.671875 406.130524 8986.0 406.18158 163463.296875 412.171692 37756.179688 422.213531 8069.140137 430.180725 123105.648438 431.246338 8421.55957 439.217194 10573.099609 448.191315 28377.109375 457.227234 119752.34375 475.238525 12986.740234 481.265381 99611.882812 493.246918 8238.700195 499.27536 164046.296875 509.318024 14110.799805 517.285889 503963.4375 517.345581 6647.040039 517.368286 8080.419922 524.451599 7067.149902 535.296753 662343.25 535.361511 11906.759766 544.870239 6616.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016290546 PEPMASS=559.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C[C@@H](C[C@@H](CCn1c(c2ccc(F)cc2)c(c3ccccc3)c(C(Nc4ccccc4)=O)c1C(C)C)O)O)O INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 INCHIAUX=XUKUURHRXDUEBC-KAYWLYCHSA-N PUBMED=Atrovas_2.mzML:scan:2993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290546 SCANS=9710 51.800018 1402272.5 54.412701 181494.1875 55.054981 495145.75 57.03405 262686.75 62.524349 616148.125 62.527439 338463.5 63.81469 185083.46875 69.028526 226425.734375 69.034073 229478.59375 69.070374 227598.71875 71.013573 1000039.8125 71.049637 652254.0 77.039238 327190.4375 79.054993 3965291.75 81.070312 361199.9375 83.045464 244135.046875 83.04982 3844738.5 85.065399 284164.71875 89.023758 1115359.0 91.054649 1045574.375 92.050072 5644283.5 92.552238 1450262.5 94.065277 309191.03125 95.049637 2978343.0 97.028717 633694.0625 97.065041 531008.25 99.080627 808103.0625 101.060226 3089215.25 103.054626 439747.8125 104.050034 1994175.5 105.044769 793318.5625 106.065132 334419.71875 107.049301 779596.5625 109.045197 1887401.5 110.053307 516186.4375 111.044441 219424.453125 113.060097 302794.96875 115.054428 3204540.75 116.049591 296913.5 117.057793 1588308.625 120.044594 7580659.0 121.044853 342200.6875 122.040329 2778426.75 123.043961 416384.96875 125.059639 1164058.5 128.062057 647870.6875 129.06987 2525410.0 130.064941 651299.3125 132.044312 779051.4375 133.044861 3232544.25 135.047409 1053393.75 135.058441 303432.71875 137.362823 194307.171875 141.069366 378064.125 143.072556 360456.15625 145.063568 328466.625 147.059982 1060632.625 148.055344 520741.8125 151.883591 204478.15625 153.069305 485418.625 154.065063 2436522.5 155.060272 247872.453125 155.085785 342272.78125 156.080643 484707.0625 160.055969 234566.171875 165.069977 418726.78125 167.072723 729490.0625 172.055588 2044369.5 172.076324 439409.46875 174.070908 305374.375 179.08638 215764.515625 180.080002 751331.5625 182.096283 558051.6875 183.059006 351910.9375 185.061539 373716.25 185.076019 619506.375 190.065704 433711.46875 196.068527 429796.84375 197.07692 455965.5 197.096024 542552.375 198.071899 549161.5 200.086792 358442.53125 202.077789 941587.75 203.085571 3947131.0 208.068512 479619.78125 209.076065 6628367.5 212.086212 277912.9375 217.087967 748798.0 218.096558 1282744.0 220.067734 518739.0625 221.076187 2176856.5 222.070892 935180.1875 222.088211 472774.28125 223.092621 3097113.25 224.085571 430933.84375 226.104172 300675.125 228.080673 314411.25 230.096283 6196139.5 233.076035 14361721.0 233.10022 505199.9375 234.084656 1231131.75 235.054916 507461.59375 235.078751 11728518.0 236.086685 2186909.25 237.070969 476747.0 237.094406 6346175.0 238.102478 25662984.0 239.085846 340142.03125 241.090195 351038.625 242.097031 306836.0625 246.083786 340947.875 247.092133 367533.375 248.059845 319040.25 248.086761 21409934.0 249.09465 34301796.0 250.033386 640313.9375 250.048935 1968183.125 250.059586 1904864.125 250.102493 294734272.0 250.144333 1368943.625 250.15683 2277244.0 250.202515 455331.03125 251.10907 2314801.75 252.118164 9362602.0 256.11264 289697.25 259.093292 1675007.625 260.088104 870689.0 261.094299 5865717.5 262.073639 390269.1875 262.102417 18025806.0 263.078857 329689.9375 263.110107 2056981.25 264.06073 145019.046875 264.08194 7353989.0 264.118256 7891150.5 266.097443 240189.5625 273.092987 363107.15625 274.10257 5409975.5 275.109894 3125842.25 276.055389 849145.5 276.083588 11017477.0 276.118011 117780440.0 276.168457 535955.1875 276.180573 987783.125 277.091614 622536.375 277.125732 5094367.0 278.0979 1442301.0 278.13385 2384420.75 279.141663 3082660.0 280.149261 6367756.5 285.107086 378787.59375 287.110504 850391.125 288.084229 515774.5 288.117706 4397069.0 289.12561 2373610.75 290.098541 699243.8125 290.133179 6799939.0 291.106384 410778.125 291.140289 525441.5 292.149292 86141480.0 292.216858 600340.5 293.153839 339220.53125 294.09256 1424116.0 294.128967 2395115.75 294.16507 13762419.0 298.098877 269230.5 300.117157 2406580.25 301.125305 1047927.0625 302.097687 4538791.5 302.13382 14881368.0 303.107971 327173.46875 303.141144 2051717.25 304.112946 605015.375 304.149445 1723782.125 305.12146 322592.5625 306.128418 7258216.5 308.142548 481120.625 314.134521 652883.0 316.113251 447822.8125 316.149384 4506919.5 318.128479 4768087.5 318.165253 14505226.0 320.108337 1865795.875 320.143616 10494392.0 326.134277 664554.0 328.112335 626714.5625 332.182495 271523.625 334.122375 1160380.5 334.159149 320385.34375 334.196106 573743.375 336.13855 1969786.5 336.175995 3728056.5 342.130829 1000309.125 344.144104 6233476.5 344.180878 1036153.875 346.123779 655424.4375 360.138306 1789680.0 360.212433 559987.625 361.145691 1181285.625 362.154572 28979704.0 362.191223 1738905.5 369.137695 1074963.5 370.125763 1226263.75 376.171875 337694.5625 378.224182 1776053.0 379.157867 2544617.5 380.127319 549613.25 380.164459 38923064.0 386.192413 553953.1875 388.130005 1414732.125 398.176025 7138506.0 402.187439 2296899.75 404.201996 9075748.0 406.142242 1073681.5 406.188202 1955965.125 411.187439 738786.4375 412.172333 768321.8125 413.20282 720831.125 420.194458 500721.9375 422.212433 38597472.0 424.155151 2797547.0 430.181396 4755991.5 438.205811 451426.59375 440.096527 1514431.625 440.223022 276323808.0 440.351135 1757081.0 441.227509 420975.8125 448.190948 3895276.75 466.13385 532422.6875 466.202454 27425802.0 517.214539 346011.75 541.25 401036.125 559.259094 2402643.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290549 PEPMASS=559.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C[C@@H](C[C@@H](CCn1c(c2ccc(F)cc2)c(c3ccccc3)c(C(Nc4ccccc4)=O)c1C(C)C)O)O)O INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 INCHIAUX=XUKUURHRXDUEBC-KAYWLYCHSA-N PUBMED=Atrovas_4.mzML:scan:3255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290549 SCANS=9711 51.42588 20069.869141 51.799992 38064.710938 61.753811 18690.509766 68.972603 21649.470703 71.013519 20020.710938 79.054817 57281.21875 83.049606 54844.640625 92.050003 112063.117188 92.548828 138473.21875 92.555412 80787.273438 95.048737 33074.960938 96.647888 23211.919922 101.059937 40481.179688 104.049744 33375.941406 115.053879 55676.019531 116.820152 22749.710938 120.044724 132738.828125 129.070023 27222.529297 133.044159 30842.349609 137.035492 22682.039062 153.457306 23726.830078 154.066574 27086.980469 154.890808 22794.800781 160.40715 23155.560547 172.056091 34015.601562 203.084915 80320.726562 209.075775 117025.710938 221.074997 33946.671875 223.091415 54297.480469 230.096512 92209.226562 233.075897 216868.21875 234.083817 21440.189453 235.078964 143158.578125 236.085953 51526.050781 237.094727 69976.757812 238.102478 429347.4375 248.086823 342412.375 249.094986 541778.5 250.102539 5487390.0 251.10881 70322.617188 252.118484 113930.34375 259.091278 29238.439453 261.095245 91729.953125 262.076538 40362.160156 262.1026 378077.03125 263.1091 32468.830078 264.082764 110730.179688 264.117096 143322.46875 274.101898 79480.976562 275.110626 63875.898438 276.083466 187410.65625 276.118103 2165577.75 277.096741 24890.119141 277.126099 148498.234375 278.133667 36285.519531 279.14212 51941.460938 280.149353 166285.0 288.117706 59658.671875 289.12323 38323.441406 290.131653 137305.046875 292.115631 46227.730469 292.149414 1939817.875 294.092224 45357.300781 294.130737 42053.109375 294.164551 298950.1875 299.037781 23853.720703 300.118073 45536.351562 301.125885 35644.070312 302.09848 88071.242188 302.133698 277151.34375 304.147736 47545.488281 306.127319 130140.796875 312.818451 25127.300781 316.113525 35516.050781 316.149475 93065.0625 318.128937 91402.546875 318.165009 376735.15625 320.109619 48984.839844 320.144592 188602.140625 334.122284 29588.199219 334.196106 28363.060547 336.137604 59862.449219 336.17514 100673.851562 344.144958 139783.03125 344.182007 30026.580078 360.139923 57150.429688 362.15506 624641.5625 362.193512 48693.03125 378.222809 45605.308594 379.15625 71223.84375 380.164337 808522.1875 380.198547 59953.140625 388.132324 44609.019531 398.175446 172419.46875 404.202087 251928.0 406.184265 38877.769531 422.212769 833014.1875 424.155518 63539.75 430.180359 64512.03125 440.223022 6493766.5 440.347992 38991.78125 441.22525 49767.25 448.190521 94070.398438 466.202393 704696.0625 559.25824 56173.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016290551 PEPMASS=559.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C[C@@H](C[C@@H](CCn1c(c2ccc(F)cc2)c(c3ccccc3)c(C(Nc4ccccc4)=O)c1C(C)C)O)O)O INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 INCHIAUX=XUKUURHRXDUEBC-KAYWLYCHSA-N PUBMED=Atrovas_4.mzML:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290551 SCANS=9712 54.905861 1964.579956 56.22197 1779.47998 68.508202 1679.619995 92.548897 7984.52002 92.555229 5066.540039 126.18454 1877.180054 127.331909 1911.890015 138.061462 1891.51001 162.606125 1857.150024 173.584381 1852.400024 185.339691 1743.930054 250.103088 16047.950195 276.117645 6079.109863 292.147888 5612.240234 380.164062 4671.540039 422.208588 3692.72998 440.223206 36399.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016290553 PEPMASS=808.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_oleylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C INCHI=InChI=1S/C51H70FN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-35-53-46(58)38-45(57)37-44(56)34-36-55-49(39(2)3)48(51(59)54-43-28-23-20-24-29-43)47(40-26-21-19-22-27-40)50(55)41-30-32-42(52)33-31-41/h11-12,19-24,26-33,39,44-45,56-57H,4-10,13-18,25,34-38H2,1-3H3,(H,53,58)(H,54,59)/b12-11-/t44-,45-/m1/s1 INCHIAUX=BFYIVYPPZKZACD-YYGZOUDRSA-N PUBMED=Atrovas_1.mzML:scan:2977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290553 SCANS=9713 60.138489 25767.740234 69.172577 27352.939453 77.762062 25594.140625 79.054771 48511.421875 83.049278 38954.949219 92.049873 96371.117188 92.553108 104772.09375 95.049637 60498.78125 96.400124 27367.140625 104.049873 26617.380859 109.984413 23648.480469 120.044731 152037.203125 122.03997 27615.130859 130.064407 31671.140625 133.045227 48236.289062 147.061295 33163.5 179.085541 47017.179688 197.096756 74220.476562 198.071457 27136.710938 200.08725 34955.640625 203.086136 39494.5 209.07637 130834.976562 221.076324 39230.210938 230.097137 69623.726562 233.075394 179662.375 234.082825 26995.849609 235.078751 143623.90625 236.087204 33303.71875 237.094543 87169.609375 238.102737 255070.3125 248.087036 379127.53125 249.070221 57880.710938 249.094742 783433.1875 250.048859 38359.140625 250.1026 5561648.0 251.105209 39248.78125 260.088684 32355.650391 260.884979 25351.699219 261.094543 93364.226562 262.102234 227439.140625 264.080872 82547.757812 264.11853 109649.96875 268.299683 33859.179688 274.103424 176898.90625 275.075806 26708.490234 275.109924 144839.65625 276.056 50723.621094 276.08255 1450993.0 276.118408 5189494.0 277.095123 37005.050781 277.125763 226081.0 278.133087 63173.808594 280.149658 71524.929688 288.083893 50691.480469 288.117706 101415.546875 289.126282 73073.117188 290.100891 52435.078125 290.133362 222293.40625 292.149445 1830226.5 292.183441 57523.5 300.117462 205502.078125 302.063416 52744.300781 302.097595 887765.3125 302.134155 409860.28125 303.104462 106743.34375 303.141144 94457.273438 306.128021 104992.09375 316.115112 53136.929688 316.150085 127217.429688 318.128815 709566.5 318.165436 742029.6875 320.107666 68585.921875 320.145264 122497.101562 328.112854 74563.398438 336.138733 32896.058594 342.130188 73233.84375 344.144501 261633.859375 346.121826 69290.273438 360.138824 94390.640625 361.145477 33888.269531 362.154968 611186.25 362.198242 43438.910156 369.141602 42148.960938 370.123016 231951.484375 379.15683 203798.59375 380.165558 1917686.875 388.129852 138010.734375 402.185272 80759.132812 404.20285 187205.953125 406.144104 260676.75 422.212555 7165641.5 423.21402 80545.46875 430.181244 523652.09375 448.191833 7565704.5 449.198059 56042.941406 523.238647 40604.140625 541.249512 537510.9375 583.504944 27695.609375 697.695007 32062.830078 718.709961 37692.859375 805.541992 34286.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016290555 PEPMASS=730.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_N-methyl-N-[4-(trifluoromethyl)benzyl]amine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)N(C)Cc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C42H43F4N3O4/c1-27(2)39-38(41(53)47-33-12-8-5-9-13-33)37(29-10-6-4-7-11-29)40(30-16-20-32(43)21-17-30)49(39)23-22-34(50)24-35(51)25-36(52)48(3)26-28-14-18-31(19-15-28)42(44,45)46/h4-21,27,34-35,50-51H,22-26H2,1-3H3,(H,47,53)/t34-,35-/m1/s1 INCHIAUX=GWGSUVDWLNQFKN-VSJLXWSYSA-N PUBMED=Atrovas_1.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290555 SCANS=9714 53.18679 2209.159912 68.195221 2013.280029 70.807243 3127.52002 75.176308 2330.320068 78.700394 1915.170044 80.385094 2039.849976 90.385132 2265.949951 92.55072 5731.410156 101.060127 3189.300049 103.12278 2964.649902 107.049332 3001.27002 109.045029 4280.430176 125.601433 2411.350098 129.102356 9276.509766 156.517807 2305.159912 159.028763 5445.950195 159.041641 87544.007812 164.10675 3523.129883 190.084366 18092.900391 197.095596 7898.029785 200.068314 4391.560059 238.102219 3489.959961 248.086746 7682.950195 249.094528 5301.52002 250.10231 31651.970703 260.088348 6600.419922 262.102875 3198.379883 264.080872 7417.330078 266.098297 2560.320068 274.102631 4009.860107 275.110199 2674.899902 276.081635 67483.960938 276.117462 14269.879883 277.086731 3646.419922 277.126556 2628.949951 278.096863 5573.77002 288.11853 3969.620117 290.101624 2244.5 290.133331 13245.429688 292.112579 2646.98999 292.148956 6049.459961 294.129272 3685.23999 300.118195 7238.319824 302.097046 29066.710938 302.133209 7143.359863 303.105377 5159.169922 304.115204 2968.399902 306.128693 9969.830078 308.145294 14384.919922 314.133911 3921.77002 318.129089 58899.808594 318.163574 3993.820068 320.109619 4818.810059 320.143616 19974.410156 328.11322 9245.450195 342.130981 5027.009766 346.122467 8958.089844 346.159363 3250.850098 360.177246 4608.77002 362.155182 61196.710938 370.122437 17241.839844 370.161011 3578.409912 388.130249 5432.459961 388.171265 6383.049805 395.316345 2589.199951 406.180847 38756.339844 412.170868 4688.839844 430.180756 13542.80957 448.192047 5221.529785 453.102753 4313.850098 469.731506 2709.219971 540.319397 6905.060059 559.197815 7967.700195 583.231812 7075.580078 601.243652 10030.339844 611.28363 4154.430176 619.172791 2879.97998 619.258179 31575.550781 637.267822 61335.75 659.354492 6884.310059 717.852356 2862.139893 718.074707 4307.290039 756.935974 2492.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016290557 PEPMASS=690.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)Nc1ccccc1C(C)(C)C INCHI=InChI=1S/C43H48FN3O4/c1-28(2)40-39(42(51)45-32-16-10-7-11-17-32)38(29-14-8-6-9-15-29)41(30-20-22-31(44)23-21-30)47(40)25-24-33(48)26-34(49)27-37(50)46-36-19-13-12-18-35(36)43(3,4)5/h6-23,28,33-34,48-49H,24-27H2,1-5H3,(H,45,51)(H,46,50)/t33-,34-/m1/s1 INCHIAUX=RZXRRTICPSHDAB-KKLWWLSJSA-N PUBMED=Atrovas_1.mzML:scan:3077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290557 SCANS=9715 51.357559 6844.680176 53.24765 6293.700195 57.03429 14980.269531 62.365509 7299.379883 63.93174 7259.129883 64.366707 28204.849609 66.364059 12086.490234 66.367958 46136.300781 71.945549 7322.569824 73.029007 6370.680176 77.630836 6529.669922 79.054764 20248.25 81.070641 37993.390625 83.049637 22909.310547 83.537727 6672.459961 91.054749 16174.919922 92.050079 44733.480469 92.549622 21542.550781 92.554893 12617.530273 94.065659 32376.480469 95.049583 8484.700195 97.065277 8364.860352 101.060417 60973.398438 106.065468 8717.929688 109.045036 21495.830078 111.365013 7075.299805 115.055222 7969.100098 120.044563 29768.769531 125.059776 16729.199219 129.070297 12850.379883 131.085388 11368.870117 133.044693 10309.299805 141.069717 9859.570312 146.060028 28324.990234 148.112244 113245.671875 150.11557 15318.089844 150.127823 334131.5625 152.061569 8955.129883 155.08551 12857.620117 158.095764 11921.269531 164.070801 20745.050781 165.069977 9613.549805 169.101135 13004.830078 176.107315 77464.0625 179.085495 58960.050781 183.080109 7063.970215 197.096207 125054.109375 198.054947 8990.490234 200.106934 23780.900391 202.121994 15131.660156 209.076523 21130.730469 213.678085 6765.100098 215.272141 7005.859863 218.15416 14984.740234 220.069122 21667.480469 220.133759 23379.970703 221.076157 19584.429688 233.076202 23914.150391 235.079041 26288.679688 236.086777 20225.669922 237.048569 7959.649902 237.072037 9347.150391 237.093826 13251.870117 238.102188 13859.80957 244.169434 10805.269531 248.086624 104918.171875 249.094116 50390.210938 250.076248 13293.870117 250.102539 317456.21875 252.083649 13535.290039 256.076324 11755.169922 256.167419 10043.530273 258.085724 9982.290039 259.08078 10455.219727 260.087463 29480.449219 261.094208 15872.980469 262.103058 46348.230469 263.0737 11161.049805 263.11145 13179.209961 264.08255 112358.953125 264.11322 11233.820312 273.098633 7616.899902 274.10318 56160.578125 274.180237 17880.949219 275.077789 14837.339844 275.110657 40021.089844 276.082214 1195194.625 276.117554 192147.140625 276.144928 6719.870117 277.089447 76566.5 277.12619 34589.558594 277.596619 7782.629883 278.097717 62946.929688 278.132446 17447.400391 285.095245 9971.290039 286.102325 12310.049805 288.082581 22706.269531 288.118896 37670.269531 290.098572 33200.730469 290.133179 173152.1875 291.111511 9146.589844 291.141144 10736.69043 292.117767 15165.759766 292.14975 74144.882812 294.094086 12089.150391 294.168427 9508.870117 298.104187 10508.820312 299.112061 8388.419922 300.118164 129343.039062 301.090607 13817.259766 301.125244 10138.879883 302.069031 7718.200195 302.097961 605556.0625 302.133789 86988.023438 303.103485 50928.171875 303.136566 8450.969727 304.112579 27174.710938 305.122375 14180.450195 306.129089 135264.515625 313.091339 8626.709961 314.100433 12276.75 314.135345 13385.459961 316.114685 13374.25 316.150055 30228.210938 318.090088 18322.859375 318.128906 888612.1875 318.162323 46017.171875 319.132477 19877.429688 320.107727 61002.75 320.144684 210274.234375 326.133728 18563.060547 327.14151 10039.400391 328.112793 95265.1875 328.147858 15840.599609 330.129181 13736.290039 334.163239 11013.480469 336.140778 47752.519531 342.129486 86683.148438 342.165771 11208.089844 344.144104 112439.75 344.180817 14316.580078 346.123657 104271.328125 346.161041 33910.988281 352.112488 11231.769531 352.151611 9341.080078 360.174957 55552.460938 362.154938 635425.875 363.157715 8657.099609 370.088684 6124.209961 370.122681 325012.53125 370.16098 41309.269531 380.162842 10953.75 384.175476 25836.410156 386.191528 32290.619141 388.127197 89234.703125 388.177734 90056.96875 394.159485 13003.620117 402.185455 10792.530273 404.202087 126496.898438 406.18399 279431.3125 412.170746 96787.070312 422.212067 14108.519531 430.181244 341344.9375 448.128113 19043.310547 448.191833 593260.6875 448.255859 15818.94043 449.19754 9143.19043 495.549591 8247.879883 501.231537 23474.289062 519.239319 56746.769531 523.245239 8608.030273 537.258423 17464.919922 541.25 15138.339844 543.280762 81479.4375 561.291199 166359.234375 571.332397 24395.269531 579.301636 541080.4375 580.301697 10788.900391 597.312195 859092.375 598.317932 15600.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016290559 PEPMASS=648.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_p-toluidine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(NC(=O)C[C@H](O)C[C@H](O)CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)cc1 INCHI=InChI=1S/C40H42FN3O4/c1-26(2)38-37(40(48)43-31-12-8-5-9-13-31)36(28-10-6-4-7-11-28)39(29-16-18-30(41)19-17-29)44(38)23-22-33(45)24-34(46)25-35(47)42-32-20-14-27(3)15-21-32/h4-21,26,33-34,45-46H,22-25H2,1-3H3,(H,42,47)(H,43,48)/t33-,34-/m1/s1 INCHIAUX=ZKVATVSSHIECOA-KKLWWLSJSA-N PUBMED=Atrovas_1.mzML:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290559 SCANS=9716 52.926159 1919.900024 59.05011 1973.829956 59.69445 4853.620117 61.695992 8252.919922 70.257446 2099.080078 73.090584 2561.949951 76.435654 2099.72998 79.05484 4171.129883 81.070389 13110.799805 83.049828 3060.090088 85.521751 2222.850098 92.548859 16583.279297 92.555443 9397.259766 93.057861 2785.929932 97.835571 2265.080078 101.060226 15758.070312 106.065559 29255.080078 108.081207 48001.421875 109.044807 4815.410156 123.043587 2670.72998 125.060127 4730.140137 134.059937 31351.400391 136.100067 2423.179932 138.26387 2389.179932 141.07019 2879.310059 160.075439 4111.100098 166.983612 2488.52002 169.101715 2563.300049 172.11232 3145.429932 178.08667 5650.180176 179.08519 6646.189941 197.095383 17264.089844 209.07663 4643.700195 214.12204 4113.959961 221.076324 6165.330078 228.443253 2602.800049 232.133209 3450.379883 233.075592 7160.689941 235.078796 4956.75 236.086182 2623.899902 238.101746 2452.889893 248.086014 12977.55957 248.273438 2412.800049 249.071045 4100.069824 249.094696 11043.769531 250.102356 73609.296875 260.086243 6709.259766 261.094482 4352.799805 262.101959 7756.259766 264.081512 19737.029297 264.118835 4282.040039 273.098083 3273.22998 274.102905 9486.139648 275.072266 2963.800049 275.11087 6245.640137 276.082245 223376.0 276.116974 37184.0 277.089783 10147.209961 277.126282 6736.149902 278.096588 11253.900391 288.084839 4091.360107 288.11792 9871.209961 289.125183 3001.669922 290.100983 4271.839844 290.133789 27377.800781 292.115692 2528.5 292.149597 16019.480469 298.099426 3253.850098 300.11731 25239.410156 302.098114 120818.296875 302.133057 18767.890625 303.103851 8193.759766 303.136414 2734.219971 304.112305 4185.439941 306.128143 29474.759766 308.143005 6882.310059 316.113892 4534.640137 316.147614 5622.069824 318.128815 182782.4375 318.16217 8652.599609 319.133392 3839.929932 320.107269 11261.099609 320.144073 38174.699219 326.133301 4023.969971 328.113678 24716.640625 328.150421 4600.370117 330.12616 3020.800049 336.138519 6468.950195 342.127625 18983.310547 344.144592 23457.210938 346.122742 18225.839844 346.160339 5081.080078 352.150818 2964.399902 360.175171 10937.519531 362.154724 136238.453125 362.192047 2787.51001 370.12265 57549.589844 370.160645 5703.310059 384.174957 7223.779785 386.189667 3758.669922 388.125732 15838.219727 388.176941 17510.580078 404.203156 19839.939453 406.184021 57760.699219 412.171295 19970.380859 430.181305 69847.007812 435.478119 2504.800049 448.191925 106257.460938 459.186829 4653.0 477.194214 14117.5 501.235413 18657.109375 519.243774 32907.058594 521.217285 3172.360107 529.282471 4486.040039 537.254944 99278.578125 555.265503 154056.65625 555.353455 5392.569824 556.265747 2989.080078 648.31781 11788.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016290561 PEPMASS=648.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_2-cyclopropylethanamine (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCC1CC1 INCHI=InChI=1S/C38H44FN3O4/c1-25(2)36-35(38(46)41-30-11-7-4-8-12-30)34(27-9-5-3-6-10-27)37(28-15-17-29(39)18-16-28)42(36)22-20-31(43)23-32(44)24-33(45)40-21-19-26-13-14-26/h3-12,15-18,25-26,31-32,43-44H,13-14,19-24H2,1-2H3,(H,40,45)(H,41,46)/t31-,32-/m1/s1 INCHIAUX=DVKZTPANIBNLDU-ROJLCIKYSA-N PUBMED=Atrovas_1.mzML:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290561 SCANS=9717 52.926159 1919.900024 59.05011 1973.829956 59.69445 4853.620117 61.695992 8252.919922 70.257446 2099.080078 73.090584 2561.949951 76.435654 2099.72998 79.05484 4171.129883 81.070389 13110.799805 83.049828 3060.090088 85.521751 2222.850098 92.548859 16583.279297 92.555443 9397.259766 93.057861 2785.929932 97.835571 2265.080078 101.060226 15758.070312 106.065559 29255.080078 108.081207 48001.421875 109.044807 4815.410156 123.043587 2670.72998 125.060127 4730.140137 134.059937 31351.400391 136.100067 2423.179932 138.26387 2389.179932 141.07019 2879.310059 160.075439 4111.100098 166.983612 2488.52002 169.101715 2563.300049 172.11232 3145.429932 178.08667 5650.180176 179.08519 6646.189941 197.095383 17264.089844 209.07663 4643.700195 214.12204 4113.959961 221.076324 6165.330078 228.443253 2602.800049 232.133209 3450.379883 233.075592 7160.689941 235.078796 4956.75 236.086182 2623.899902 238.101746 2452.889893 248.086014 12977.55957 248.273438 2412.800049 249.071045 4100.069824 249.094696 11043.769531 250.102356 73609.296875 260.086243 6709.259766 261.094482 4352.799805 262.101959 7756.259766 264.081512 19737.029297 264.118835 4282.040039 273.098083 3273.22998 274.102905 9486.139648 275.072266 2963.800049 275.11087 6245.640137 276.082245 223376.0 276.116974 37184.0 277.089783 10147.209961 277.126282 6736.149902 278.096588 11253.900391 288.084839 4091.360107 288.11792 9871.209961 289.125183 3001.669922 290.100983 4271.839844 290.133789 27377.800781 292.115692 2528.5 292.149597 16019.480469 298.099426 3253.850098 300.11731 25239.410156 302.098114 120818.296875 302.133057 18767.890625 303.103851 8193.759766 303.136414 2734.219971 304.112305 4185.439941 306.128143 29474.759766 308.143005 6882.310059 316.113892 4534.640137 316.147614 5622.069824 318.128815 182782.4375 318.16217 8652.599609 319.133392 3839.929932 320.107269 11261.099609 320.144073 38174.699219 326.133301 4023.969971 328.113678 24716.640625 328.150421 4600.370117 330.12616 3020.800049 336.138519 6468.950195 342.127625 18983.310547 344.144592 23457.210938 346.122742 18225.839844 346.160339 5081.080078 352.150818 2964.399902 360.175171 10937.519531 362.154724 136238.453125 362.192047 2787.51001 370.12265 57549.589844 370.160645 5703.310059 384.174957 7223.779785 386.189667 3758.669922 388.125732 15838.219727 388.176941 17510.580078 404.203156 19839.939453 406.184021 57760.699219 412.171295 19970.380859 430.181305 69847.007812 435.478119 2504.800049 448.191925 106257.460938 459.186829 4653.0 477.194214 14117.5 501.235413 18657.109375 519.243774 32907.058594 521.217285 3172.360107 529.282471 4486.040039 537.254944 99278.578125 555.265503 154056.65625 555.353455 5392.569824 556.265747 2989.080078 648.31781 11788.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016290563 PEPMASS=876.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_4-tritylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C58H54FN3O4/c1-40(2)55-54(57(66)61-48-26-16-7-17-27-48)53(41-18-8-3-9-19-41)56(42-28-32-47(59)33-29-42)62(55)37-36-50(63)38-51(64)39-52(65)60-49-34-30-46(31-35-49)58(43-20-10-4-11-21-43,44-22-12-5-13-23-44)45-24-14-6-15-25-45/h3-35,40,50-51,63-64H,36-39H2,1-2H3,(H,60,65)(H,61,66)/t50-,51-/m1/s1 INCHIAUX=HNOGFYOXFUYPAN-IKLFXBHTSA-N PUBMED=Atrovas_1.mzML:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290563 SCANS=9718 50.376869 2121.350098 50.797009 2120.72998 52.891918 2089.27002 54.808449 2495.560059 58.32901 2406.149902 59.050121 2410.929932 60.773781 2574.580078 68.151283 2486.669922 68.223 2524.290039 71.433762 2854.51001 71.550949 2347.939941 73.737373 2950.800049 74.4795 2483.370117 91.054771 3089.02002 92.548088 5740.52002 92.554268 8633.879883 101.060318 3668.699951 107.632843 3005.149902 137.682953 2609.52002 141.070602 3881.419922 142.841019 2868.97998 165.069855 61732.378906 165.083817 2967.879883 179.086105 8316.049805 197.09668 16647.839844 209.074783 3309.889893 215.085464 7954.419922 228.093353 10468.650391 242.37088 2707.560059 243.116669 108698.242188 248.086426 16115.950195 249.09462 5174.189941 250.102142 31983.669922 256.111603 9389.389648 258.127777 7759.040039 260.087616 7292.299805 261.093658 3409.169922 262.103241 6637.049805 264.081665 18902.630859 274.102325 11429.490234 275.109131 8725.469727 276.082123 165127.546875 276.116913 22872.880859 277.088745 9266.280273 277.122009 3869.540039 278.096832 7411.299805 287.109375 3644.719971 288.117645 4376.850098 290.099884 6065.259766 290.133698 17194.259766 300.116364 15558.330078 302.098022 81396.78125 302.132782 9510.69043 303.103668 10998.219727 306.128326 21032.460938 314.131134 4312.160156 318.128998 115682.96875 318.166321 6088.5 320.107605 11252.959961 320.143951 16249.709961 328.11322 12998.830078 328.149872 3002.169922 334.162048 4076.419922 336.174011 19227.810547 342.12738 10144.070312 344.143372 13889.400391 346.124146 14422.849609 360.177155 7962.089844 362.155029 69363.117188 370.122803 40450.519531 370.160339 2848.47998 386.191956 5184.120117 388.132507 9590.669922 388.171143 11954.429688 404.201385 17120.759766 406.186279 26577.5 412.169556 11472.129883 430.181519 43752.148438 448.192291 89760.046875 718.809021 4997.759766 729.324402 5187.029785 747.335449 5684.080078 765.351074 21246.160156 783.364746 14186.070312 893.324951 3766.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016290565 PEPMASS=688.355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_1,2,3,4-tetrahydro-1-naphthylamine (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NC1CCCc2ccccc21 INCHI=InChI=1S/C43H46FN3O4/c1-28(2)41-40(43(51)45-33-16-7-4-8-17-33)39(30-13-5-3-6-14-30)42(31-20-22-32(44)23-21-31)47(41)25-24-34(48)26-35(49)27-38(50)46-37-19-11-15-29-12-9-10-18-36(29)37/h3-10,12-14,16-18,20-23,28,34-35,37,48-49H,11,15,19,24-27H2,1-2H3,(H,45,51)(H,46,50)/t34-,35-,37?/m1/s1 INCHIAUX=VDTYBBVZLUOYDT-ANOPSCNCSA-N PUBMED=Atrovas_1.mzML:scan:2948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290565 SCANS=9719 59.074211 1937.22998 60.888149 1694.859985 62.044441 1834.47998 62.201359 1989.22998 68.433731 2221.870117 68.929581 2100.52002 79.054672 9469.799805 81.066254 2934.22998 81.070587 45768.351562 83.270554 2277.360107 91.054688 6606.02002 92.049858 8979.19043 92.549431 4062.189941 92.554558 2606.459961 94.065819 2181.389893 95.049553 2456.550049 106.065514 14025.25 107.049347 6224.290039 109.045197 11414.389648 123.024658 3140.850098 146.060242 6088.27002 148.111755 15256.200195 150.12796 13348.650391 158.096695 4162.279785 176.106659 17322.019531 194.117569 5604.689941 197.076553 3198.73999 200.106705 10147.419922 202.121841 6865.609863 214.159027 15094.839844 219.482452 2666.52002 220.133011 9097.94043 221.074829 3229.530029 225.071167 20563.970703 234.083405 3124.030029 235.088394 2346.949951 236.100769 6447.029785 238.102844 6696.790039 240.158432 2915.840088 249.106659 7827.029785 250.113861 2377.129883 251.124741 5430.430176 252.251358 2406.629883 256.169128 35585.699219 262.102875 5317.379883 263.082092 2503.110107 263.111877 6764.029785 266.098511 6128.120117 266.133148 6556.669922 274.178955 8897.379883 276.119385 2581.889893 277.10025 3311.48999 278.134277 30134.560547 280.150452 3713.550049 291.106201 3216.719971 292.07489 4372.819824 294.128571 31482.320312 296.14502 9549.290039 304.111115 3105.939941 306.12854 41491.039062 308.144135 37102.691406 322.122711 25238.710938 334.120148 2981.310059 399.184143 4134.100098 400.171631 2499.860107 402.185547 7009.0 415.180145 6573.540039 427.18161 15883.259766 428.164185 4037.929932 466.309937 2528.949951 477.038849 3379.800049 526.496887 2512.330078 549.29071 3449.610107 577.289124 17859.220703 595.291809 5494.589844 614.451294 2375.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016290567 PEPMASS=690.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)Nc1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C43H48FN3O4/c1-28(2)40-39(42(51)46-33-14-10-7-11-15-33)38(29-12-8-6-9-13-29)41(30-16-20-32(44)21-17-30)47(40)25-24-35(48)26-36(49)27-37(50)45-34-22-18-31(19-23-34)43(3,4)5/h6-23,28,35-36,48-49H,24-27H2,1-5H3,(H,45,50)(H,46,51)/t35-,36-/m1/s1 INCHIAUX=LBKDDRHDTVCWDU-LQFQNGICSA-N PUBMED=Atrovas_1.mzML:scan:3077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290567 SCANS=9720 51.357559 6844.680176 53.24765 6293.700195 57.03429 14980.269531 62.365509 7299.379883 63.93174 7259.129883 64.366707 28204.849609 66.364059 12086.490234 66.367958 46136.300781 71.945549 7322.569824 73.029007 6370.680176 77.630836 6529.669922 79.054764 20248.25 81.070641 37993.390625 83.049637 22909.310547 83.537727 6672.459961 91.054749 16174.919922 92.050079 44733.480469 92.549622 21542.550781 92.554893 12617.530273 94.065659 32376.480469 95.049583 8484.700195 97.065277 8364.860352 101.060417 60973.398438 106.065468 8717.929688 109.045036 21495.830078 111.365013 7075.299805 115.055222 7969.100098 120.044563 29768.769531 125.059776 16729.199219 129.070297 12850.379883 131.085388 11368.870117 133.044693 10309.299805 141.069717 9859.570312 146.060028 28324.990234 148.112244 113245.671875 150.11557 15318.089844 150.127823 334131.5625 152.061569 8955.129883 155.08551 12857.620117 158.095764 11921.269531 164.070801 20745.050781 165.069977 9613.549805 169.101135 13004.830078 176.107315 77464.0625 179.085495 58960.050781 183.080109 7063.970215 197.096207 125054.109375 198.054947 8990.490234 200.106934 23780.900391 202.121994 15131.660156 209.076523 21130.730469 213.678085 6765.100098 215.272141 7005.859863 218.15416 14984.740234 220.069122 21667.480469 220.133759 23379.970703 221.076157 19584.429688 233.076202 23914.150391 235.079041 26288.679688 236.086777 20225.669922 237.048569 7959.649902 237.072037 9347.150391 237.093826 13251.870117 238.102188 13859.80957 244.169434 10805.269531 248.086624 104918.171875 249.094116 50390.210938 250.076248 13293.870117 250.102539 317456.21875 252.083649 13535.290039 256.076324 11755.169922 256.167419 10043.530273 258.085724 9982.290039 259.08078 10455.219727 260.087463 29480.449219 261.094208 15872.980469 262.103058 46348.230469 263.0737 11161.049805 263.11145 13179.209961 264.08255 112358.953125 264.11322 11233.820312 273.098633 7616.899902 274.10318 56160.578125 274.180237 17880.949219 275.077789 14837.339844 275.110657 40021.089844 276.082214 1195194.625 276.117554 192147.140625 276.144928 6719.870117 277.089447 76566.5 277.12619 34589.558594 277.596619 7782.629883 278.097717 62946.929688 278.132446 17447.400391 285.095245 9971.290039 286.102325 12310.049805 288.082581 22706.269531 288.118896 37670.269531 290.098572 33200.730469 290.133179 173152.1875 291.111511 9146.589844 291.141144 10736.69043 292.117767 15165.759766 292.14975 74144.882812 294.094086 12089.150391 294.168427 9508.870117 298.104187 10508.820312 299.112061 8388.419922 300.118164 129343.039062 301.090607 13817.259766 301.125244 10138.879883 302.069031 7718.200195 302.097961 605556.0625 302.133789 86988.023438 303.103485 50928.171875 303.136566 8450.969727 304.112579 27174.710938 305.122375 14180.450195 306.129089 135264.515625 313.091339 8626.709961 314.100433 12276.75 314.135345 13385.459961 316.114685 13374.25 316.150055 30228.210938 318.090088 18322.859375 318.128906 888612.1875 318.162323 46017.171875 319.132477 19877.429688 320.107727 61002.75 320.144684 210274.234375 326.133728 18563.060547 327.14151 10039.400391 328.112793 95265.1875 328.147858 15840.599609 330.129181 13736.290039 334.163239 11013.480469 336.140778 47752.519531 342.129486 86683.148438 342.165771 11208.089844 344.144104 112439.75 344.180817 14316.580078 346.123657 104271.328125 346.161041 33910.988281 352.112488 11231.769531 352.151611 9341.080078 360.174957 55552.460938 362.154938 635425.875 363.157715 8657.099609 370.088684 6124.209961 370.122681 325012.53125 370.16098 41309.269531 380.162842 10953.75 384.175476 25836.410156 386.191528 32290.619141 388.127197 89234.703125 388.177734 90056.96875 394.159485 13003.620117 402.185455 10792.530273 404.202087 126496.898438 406.18399 279431.3125 412.170746 96787.070312 422.212067 14108.519531 430.181244 341344.9375 448.128113 19043.310547 448.191833 593260.6875 448.255859 15818.94043 449.19754 9143.19043 495.549591 8247.879883 501.231537 23474.289062 519.239319 56746.769531 523.245239 8608.030273 537.258423 17464.919922 541.25 15138.339844 543.280762 81479.4375 561.291199 166359.234375 571.332397 24395.269531 579.301636 541080.4375 580.301697 10788.900391 597.312195 859092.375 598.317932 15600.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016290569 PEPMASS=676.356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_4-propylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCc1ccc(NC(=O)C[C@H](O)C[C@H](O)CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)cc1 INCHI=InChI=1S/C42H46FN3O4/c1-4-11-29-16-22-34(23-17-29)44-37(49)27-36(48)26-35(47)24-25-46-40(28(2)3)39(42(50)45-33-14-9-6-10-15-33)38(30-12-7-5-8-13-30)41(46)31-18-20-32(43)21-19-31/h5-10,12-23,28,35-36,47-48H,4,11,24-27H2,1-3H3,(H,44,49)(H,45,50)/t35-,36-/m1/s1 INCHIAUX=XPFLAFJDOFUCPR-LQFQNGICSA-N PUBMED=Atrovas_1.mzML:scan:3079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290569 SCANS=9721 54.67144 1954.819946 56.021511 1855.199951 62.80901 3462.790039 64.810364 3112.830078 81.070328 3818.719971 92.050102 4044.52002 92.553833 7252.779785 94.065529 4704.910156 101.06002 4263.310059 120.043472 2043.439941 134.09642 9922.389648 135.796127 2360.699951 136.112076 27756.0 156.828323 2475.189941 162.091263 5376.939941 176.146072 2229.050049 179.085922 2930.52002 197.095963 6739.939941 206.117096 4610.27002 221.076385 2485.149902 236.086227 2411.080078 238.103699 3025.379883 248.08725 4004.219971 249.093903 5196.27002 250.102478 25176.160156 262.103241 2637.570068 264.08075 6672.759766 274.102814 3524.27002 275.109467 3179.209961 276.051422 5180.200195 276.081573 85605.382812 276.117188 16650.880859 277.088776 7070.22998 277.121552 4030.070068 278.094055 2442.98999 278.132233 2911.800049 288.117432 2779.219971 290.099762 4707.450195 290.133636 11726.049805 292.1492 9881.269531 300.117615 7543.040039 302.096985 52427.449219 302.133606 10686.480469 303.102661 2875.709961 306.128174 10629.030273 316.149445 3480.72998 318.128845 64794.53125 318.162842 4428.459961 320.107208 6094.759766 320.143951 14063.429688 328.112274 5434.02002 342.12854 5525.089844 344.143738 12007.05957 346.121704 6088.220215 346.161011 2487.590088 362.15509 46915.171875 367.078278 3260.120117 370.123016 29457.529297 386.189667 2845.889893 388.131683 7618.549805 388.171509 6841.140137 404.201141 9000.580078 406.135498 3432.550049 406.18457 20914.580078 412.168457 8088.060059 430.180573 26399.449219 448.191833 48202.011719 505.224335 3554.540039 529.266724 12167.30957 547.276001 16940.339844 565.286194 48830.320312 583.29657 61818.101562 676.352539 3431.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016290571 PEPMASS=655.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_4-amino-1-methylpiperidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NC1CCN(C)CC1 INCHI=InChI=1S/C39H47FN4O4/c1-26(2)37-36(39(48)42-30-12-8-5-9-13-30)35(27-10-6-4-7-11-27)38(28-14-16-29(40)17-15-28)44(37)23-20-32(45)24-33(46)25-34(47)41-31-18-21-43(3)22-19-31/h4-17,26,31-33,45-46H,18-25H2,1-3H3,(H,41,47)(H,42,48)/t32-,33-/m1/s1 INCHIAUX=NIKAVJQPYVVXEI-CZNDPXEESA-N PUBMED=Atrovas_1.mzML:scan:2219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290571 SCANS=9722 56.30378 1715.449951 62.478439 2906.310059 65.037468 1968.219971 70.065948 2445.909912 79.055107 2113.879883 92.55265 6712.160156 96.081352 67894.476562 98.096947 20091.919922 104.90712 2097.199951 115.123329 3996.340088 124.71978 1900.920044 132.993607 1969.199951 143.953506 2401.610107 151.118134 2056.879883 249.094666 2294.889893 250.102661 8861.929688 270.342957 2347.149902 276.081696 9373.889648 292.14859 3127.219971 316.755188 3215.649902 318.128174 5076.470215 344.143494 2878.340088 357.999237 2449.75 362.154022 6210.069824 535.324219 2294.199951 562.3078 41912.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016290573 PEPMASS=648.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_cyclopentylamine (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NC1CCCC1 INCHI=InChI=1S/C38H44FN3O4/c1-25(2)36-35(38(46)41-30-13-7-4-8-14-30)34(26-11-5-3-6-12-26)37(27-17-19-28(39)20-18-27)42(36)22-21-31(43)23-32(44)24-33(45)40-29-15-9-10-16-29/h3-8,11-14,17-20,25,29,31-32,43-44H,9-10,15-16,21-24H2,1-2H3,(H,40,45)(H,41,46)/t31-,32-/m1/s1 INCHIAUX=DMRVDGDNNSVBPM-ROJLCIKYSA-N PUBMED=Atrovas_1.mzML:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290573 SCANS=9723 52.926159 1919.900024 59.05011 1973.829956 59.69445 4853.620117 61.695992 8252.919922 70.257446 2099.080078 73.090584 2561.949951 76.435654 2099.72998 79.05484 4171.129883 81.070389 13110.799805 83.049828 3060.090088 85.521751 2222.850098 92.548859 16583.279297 92.555443 9397.259766 93.057861 2785.929932 97.835571 2265.080078 101.060226 15758.070312 106.065559 29255.080078 108.081207 48001.421875 109.044807 4815.410156 123.043587 2670.72998 125.060127 4730.140137 134.059937 31351.400391 136.100067 2423.179932 138.26387 2389.179932 141.07019 2879.310059 160.075439 4111.100098 166.983612 2488.52002 169.101715 2563.300049 172.11232 3145.429932 178.08667 5650.180176 179.08519 6646.189941 197.095383 17264.089844 209.07663 4643.700195 214.12204 4113.959961 221.076324 6165.330078 228.443253 2602.800049 232.133209 3450.379883 233.075592 7160.689941 235.078796 4956.75 236.086182 2623.899902 238.101746 2452.889893 248.086014 12977.55957 248.273438 2412.800049 249.071045 4100.069824 249.094696 11043.769531 250.102356 73609.296875 260.086243 6709.259766 261.094482 4352.799805 262.101959 7756.259766 264.081512 19737.029297 264.118835 4282.040039 273.098083 3273.22998 274.102905 9486.139648 275.072266 2963.800049 275.11087 6245.640137 276.082245 223376.0 276.116974 37184.0 277.089783 10147.209961 277.126282 6736.149902 278.096588 11253.900391 288.084839 4091.360107 288.11792 9871.209961 289.125183 3001.669922 290.100983 4271.839844 290.133789 27377.800781 292.115692 2528.5 292.149597 16019.480469 298.099426 3253.850098 300.11731 25239.410156 302.098114 120818.296875 302.133057 18767.890625 303.103851 8193.759766 303.136414 2734.219971 304.112305 4185.439941 306.128143 29474.759766 308.143005 6882.310059 316.113892 4534.640137 316.147614 5622.069824 318.128815 182782.4375 318.16217 8652.599609 319.133392 3839.929932 320.107269 11261.099609 320.144073 38174.699219 326.133301 4023.969971 328.113678 24716.640625 328.150421 4600.370117 330.12616 3020.800049 336.138519 6468.950195 342.127625 18983.310547 344.144592 23457.210938 346.122742 18225.839844 346.160339 5081.080078 352.150818 2964.399902 360.175171 10937.519531 362.154724 136238.453125 362.192047 2787.51001 370.12265 57549.589844 370.160645 5703.310059 384.174957 7223.779785 386.189667 3758.669922 388.125732 15838.219727 388.176941 17510.580078 404.203156 19839.939453 406.184021 57760.699219 412.171295 19970.380859 430.181305 69847.007812 435.478119 2504.800049 448.191925 106257.460938 459.186829 4653.0 477.194214 14117.5 501.235413 18657.109375 519.243774 32907.058594 521.217285 3172.360107 529.282471 4486.040039 537.254944 99278.578125 555.265503 154056.65625 555.353455 5392.569824 556.265747 2989.080078 648.31781 11788.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016290575 PEPMASS=704.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_4-Pentylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCc1ccc(NC(=O)C[C@H](O)C[C@H](O)CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)cc1 INCHI=InChI=1S/C44H50FN3O4/c1-4-5-8-13-31-18-24-36(25-19-31)46-39(51)29-38(50)28-37(49)26-27-48-42(30(2)3)41(44(52)47-35-16-11-7-12-17-35)40(32-14-9-6-10-15-32)43(48)33-20-22-34(45)23-21-33/h6-7,9-12,14-25,30,37-38,49-50H,4-5,8,13,26-29H2,1-3H3,(H,46,51)(H,47,52)/t37-,38-/m1/s1 INCHIAUX=BHFNFHLWICCFJK-XPSQVAKYSA-N PUBMED=Atrovas_1.mzML:scan:3102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290575 SCANS=9724 55.054909 7682.779785 55.792858 6415.089844 59.939671 6264.470215 63.922722 9851.929688 65.923958 29046.869141 66.555054 8004.939941 67.925209 33073.398438 74.192238 8366.25 79.054871 15288.450195 79.279152 7236.02002 81.070427 31482.769531 82.747368 7904.560059 83.049683 15089.679688 90.968918 7594.419922 91.054451 15655.849609 92.050034 75967.6875 92.547623 11893.660156 92.553864 38691.929688 93.699898 7604.189941 94.065559 33062.730469 97.065308 12151.30957 101.060303 78435.703125 101.604362 8067.109863 106.065369 30924.320312 109.045189 10817.110352 112.712357 7517.649902 122.060432 9086.480469 146.060791 11580.219727 154.078094 7539.899902 155.085815 9804.730469 161.0961 7767.560059 162.127853 98967.976562 164.143402 408531.875 164.581299 8196.969727 165.069595 9293.030273 169.100616 11939.879883 179.085663 44608.070312 185.378311 7872.149902 190.122574 93739.742188 192.138245 9935.080078 197.095978 99286.523438 208.133118 18371.769531 209.076355 25335.089844 216.137787 10275.669922 220.069122 11011.459961 221.076569 17772.109375 224.800568 7679.600098 228.082031 14284.120117 228.175751 13651.830078 230.096695 11731.650391 232.170258 10965.870117 233.076523 24467.810547 234.148819 34826.890625 235.077438 13164.169922 235.123367 11792.549805 236.086426 23103.419922 237.094391 13010.030273 238.10228 12150.429688 248.086914 104339.65625 249.072113 14363.099609 249.095123 54519.96875 250.076447 15628.519531 250.102417 320635.125 252.080887 16537.970703 260.087006 34866.050781 261.095062 18833.890625 262.103027 36854.109375 264.081482 148723.921875 264.113098 14219.290039 270.186249 13095.860352 274.075623 11250.05957 274.102417 51849.761719 275.075684 19219.960938 275.110962 48383.429688 276.082153 1295620.0 276.117432 209709.71875 276.14566 10170.129883 277.088989 70072.953125 277.125275 17054.800781 278.097778 70712.453125 278.130615 16556.880859 285.096191 9791.360352 287.109802 13665.230469 288.085693 19775.029297 288.118469 45729.910156 288.196442 22857.859375 290.098114 24789.669922 290.132782 152195.53125 292.116852 15782.889648 292.14975 86082.296875 294.092743 9915.580078 294.164307 9648.980469 298.102722 11794.44043 300.083862 7745.430176 300.117554 129679.84375 301.091919 14799.169922 301.12561 14360.290039 302.098145 649741.4375 302.134033 99286.65625 303.104614 70317.898438 304.113556 27390.179688 305.12088 13381.740234 306.128601 158500.859375 306.205048 10383.070312 306.502777 9975.110352 312.118256 10556.990234 314.099182 15272.730469 314.133148 17322.380859 316.114288 17405.5 316.15033 21860.759766 318.128845 996245.625 318.161804 42592.539062 319.133362 19755.589844 320.108032 73562.289062 320.144775 222163.0625 326.134125 15169.410156 327.102905 9151.009766 328.11319 122781.78125 328.148804 19567.25 330.129639 13658.799805 336.139557 18997.349609 342.127991 101277.273438 342.164032 17787.869141 344.144257 120400.320312 344.182739 12134.259766 346.123657 129323.601562 346.161072 31646.960938 352.150726 16073.700195 360.176514 47907.0 362.154816 662366.625 370.122772 334548.0 370.160522 36242.148438 380.164337 12378.580078 384.177612 31083.710938 386.19165 33554.820312 388.125244 66354.84375 388.176056 101427.851562 404.203003 123436.65625 406.18399 284629.9375 412.171539 89347.226562 422.215271 10192.490234 430.181091 361687.78125 430.241028 11524.129883 448.127594 11640.610352 448.191864 568911.5625 448.25705 13304.669922 515.252441 40434.519531 533.257019 66155.796875 551.266663 10633.459961 557.296631 94116.992188 569.275757 10399.870117 575.307922 159088.375 585.347534 22862.009766 593.3172 530509.1875 611.328186 636690.375 612.332214 16451.660156 638.044495 9864.169922 718.942261 9435.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016290577 PEPMASS=648.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_piperidine (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)N1CCCCC1 INCHI=InChI=1S/C38H44FN3O4/c1-26(2)36-35(38(46)40-30-14-8-4-9-15-30)34(27-12-6-3-7-13-27)37(28-16-18-29(39)19-17-28)42(36)23-20-31(43)24-32(44)25-33(45)41-21-10-5-11-22-41/h3-4,6-9,12-19,26,31-32,43-44H,5,10-11,20-25H2,1-2H3,(H,40,46)/t31-,32-/m1/s1 INCHIAUX=QENDZFIUHZDSFG-ROJLCIKYSA-N PUBMED=Atrovas_1.mzML:scan:3035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290577 SCANS=9725 52.926159 1919.900024 59.05011 1973.829956 59.69445 4853.620117 61.695992 8252.919922 70.257446 2099.080078 73.090584 2561.949951 76.435654 2099.72998 79.05484 4171.129883 81.070389 13110.799805 83.049828 3060.090088 85.521751 2222.850098 92.548859 16583.279297 92.555443 9397.259766 93.057861 2785.929932 97.835571 2265.080078 101.060226 15758.070312 106.065559 29255.080078 108.081207 48001.421875 109.044807 4815.410156 123.043587 2670.72998 125.060127 4730.140137 134.059937 31351.400391 136.100067 2423.179932 138.26387 2389.179932 141.07019 2879.310059 160.075439 4111.100098 166.983612 2488.52002 169.101715 2563.300049 172.11232 3145.429932 178.08667 5650.180176 179.08519 6646.189941 197.095383 17264.089844 209.07663 4643.700195 214.12204 4113.959961 221.076324 6165.330078 228.443253 2602.800049 232.133209 3450.379883 233.075592 7160.689941 235.078796 4956.75 236.086182 2623.899902 238.101746 2452.889893 248.086014 12977.55957 248.273438 2412.800049 249.071045 4100.069824 249.094696 11043.769531 250.102356 73609.296875 260.086243 6709.259766 261.094482 4352.799805 262.101959 7756.259766 264.081512 19737.029297 264.118835 4282.040039 273.098083 3273.22998 274.102905 9486.139648 275.072266 2963.800049 275.11087 6245.640137 276.082245 223376.0 276.116974 37184.0 277.089783 10147.209961 277.126282 6736.149902 278.096588 11253.900391 288.084839 4091.360107 288.11792 9871.209961 289.125183 3001.669922 290.100983 4271.839844 290.133789 27377.800781 292.115692 2528.5 292.149597 16019.480469 298.099426 3253.850098 300.11731 25239.410156 302.098114 120818.296875 302.133057 18767.890625 303.103851 8193.759766 303.136414 2734.219971 304.112305 4185.439941 306.128143 29474.759766 308.143005 6882.310059 316.113892 4534.640137 316.147614 5622.069824 318.128815 182782.4375 318.16217 8652.599609 319.133392 3839.929932 320.107269 11261.099609 320.144073 38174.699219 326.133301 4023.969971 328.113678 24716.640625 328.150421 4600.370117 330.12616 3020.800049 336.138519 6468.950195 342.127625 18983.310547 344.144592 23457.210938 346.122742 18225.839844 346.160339 5081.080078 352.150818 2964.399902 360.175171 10937.519531 362.154724 136238.453125 362.192047 2787.51001 370.12265 57549.589844 370.160645 5703.310059 384.174957 7223.779785 386.189667 3758.669922 388.125732 15838.219727 388.176941 17510.580078 404.203156 19839.939453 406.184021 57760.699219 412.171295 19970.380859 430.181305 69847.007812 435.478119 2504.800049 448.191925 106257.460938 459.186829 4653.0 477.194214 14117.5 501.235413 18657.109375 519.243774 32907.058594 521.217285 3172.360107 529.282471 4486.040039 537.254944 99278.578125 555.265503 154056.65625 555.353455 5392.569824 556.265747 2989.080078 648.31781 11788.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016290579 PEPMASS=649.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin_3-picolylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCc1cccnc1 INCHI=InChI=1S/C39H41FN4O4/c1-26(2)37-36(39(48)43-31-13-7-4-8-14-31)35(28-11-5-3-6-12-28)38(29-15-17-30(40)18-16-29)44(37)21-19-32(45)22-33(46)23-34(47)42-25-27-10-9-20-41-24-27/h3-18,20,24,26,32-33,45-46H,19,21-23,25H2,1-2H3,(H,42,47)(H,43,48)/t32-,33-/m1/s1 INCHIAUX=PBMFMFBOTYOYOP-CZNDPXEESA-N PUBMED=Atrovas_1.mzML:scan:2384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290579 SCANS=9726 50.6987 2089.209961 52.25391 1844.98999 59.50885 1643.140015 61.50597 1694.75 66.199173 1682.810059 84.270203 1880.77002 89.496239 2002.140015 92.05043 3822.669922 92.549332 3184.399902 92.554207 2519.080078 107.551086 2019.73999 109.076347 9024.19043 135.055313 3031.689941 177.781921 2077.620117 250.102493 3245.070068 276.081757 21702.25 290.130859 2868.76001 302.096405 6569.72998 302.130615 4233.569824 318.129211 10657.780273 320.14624 3318.439941 362.155151 6092.490234 430.174377 2249.830078 500.792999 2261.820068 520.237793 3323.189941 538.248047 8821.150391 556.260681 38366.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016290581 PEPMASS=559.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atorvastatin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(C[C@@H](C[C@@H](CCn1c(c2ccc(F)cc2)c(c3ccccc3)c(C(Nc4ccccc4)=O)c1C(C)C)O)O)O INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 INCHIAUX=XUKUURHRXDUEBC-KAYWLYCHSA-N PUBMED=Atrovas_1.mzML:scan:2910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290581 SCANS=9727 51.800011 1776977.625 55.05513 611978.4375 71.01326 1086435.125 71.172897 579068.1875 79.054878 3872414.5 83.049461 2750293.5 89.023628 1305135.875 91.054817 792405.8125 92.050133 4928526.5 92.551323 10351219.0 95.049507 3103374.75 95.351723 615225.6875 97.028709 743757.5 97.0653 665406.5 101.059967 2949438.75 102.392029 545300.875 104.049797 1259498.375 104.34417 672102.8125 109.045013 2099432.75 115.054413 3262514.0 117.057259 1175356.75 118.797127 660506.625 120.044762 6227806.5 122.040154 2121893.25 125.060081 1373564.5 129.069855 2087056.5 129.900833 596647.0625 132.044266 1276348.25 133.045044 3690016.75 135.047409 1518973.875 139.845367 569827.125 143.072922 1044641.0 145.064499 879662.5625 147.060211 1443481.75 154.065201 2218923.5 172.05542 1744557.125 182.097504 652896.375 185.076645 772299.0 198.071777 742184.3125 202.077682 1129754.125 203.085358 4539599.0 209.075699 4537535.0 221.075531 1595994.75 222.070618 855860.4375 222.126129 783908.1875 223.092728 3760719.75 230.096817 5510500.0 233.054398 1206011.375 233.076355 13684576.0 234.083252 1123058.75 235.078659 10153150.0 236.086121 3051943.25 237.094467 6254116.5 238.102478 21570422.0 248.087036 19101488.0 249.094711 33618148.0 250.04921 1683513.875 250.102661 274770880.0 250.143845 1342122.875 250.154922 1344175.125 251.10817 4254672.0 252.118271 8350732.5 259.091492 935335.125 261.094116 5772224.5 262.077057 1278263.25 262.102783 17887046.0 263.110474 2065393.125 264.083191 6499231.5 264.117065 6166284.5 274.102631 5350926.0 275.109711 2699480.75 276.056366 687817.125 276.083282 9989826.0 276.118164 106594488.0 277.125183 6580313.5 278.100647 1222063.125 278.133423 2736449.25 279.141357 2907955.0 280.148712 5613676.0 287.110779 1103013.625 288.118774 4024050.75 289.124847 1929081.25 290.133484 7217701.0 291.141907 858376.9375 292.149506 80610640.0 294.093964 1025078.8125 294.128387 2299124.75 294.164551 13719533.0 297.042633 664420.0625 300.118225 2249231.0 301.12738 799738.875 302.097992 4967283.5 302.133881 13304800.0 303.141724 1898355.375 304.115509 808525.0 304.147217 1619339.75 306.128723 6050641.5 309.148438 1393914.5 314.133087 806670.125 316.115631 979864.25 316.148621 4577742.0 317.157593 1037040.5 318.128387 4006017.75 318.1651 13578378.0 320.109894 1335138.75 320.143829 8045521.5 326.132263 1121908.375 328.115021 939159.6875 334.121063 801274.3125 336.138672 1714411.5 336.175507 3985537.75 342.128693 1087464.375 344.144073 5789031.5 346.121277 1146516.25 360.139038 2088297.375 362.154999 27881776.0 362.193085 1597123.5 370.122742 1315938.0 378.224701 2123722.75 379.157532 2242976.75 380.164764 38240740.0 380.199982 2899020.5 388.132538 1725167.0 398.176483 6940561.0 402.186188 1893727.25 404.201355 9431365.0 406.138824 1265502.5 406.180817 2185830.25 413.202972 808817.125 422.212677 43543804.0 422.271545 1407630.625 422.410828 789772.6875 424.155487 2652635.75 430.181244 5432423.5 440.223267 316124256.0 441.229431 900817.6875 448.190002 5074865.0 466.202423 28915394.0 482.028717 789213.0 559.260437 3478369.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290583 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-aminosalicylic acid_phenylpropionic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC1=CC=C(C=C1C(O)=O)NC(CCC2=CC=CC=C2)=O INCHI=InChI=1S/C16H15NO4/c18-14-8-7-12(10-13(14)16(20)21)17-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,18H,6,9H2,(H,17,19)(H,20,21) INCHIAUX=GXNJXIGSJHSCOC-UHFFFAOYSA-N PUBMED=5_asa_phenylpropionic-acid.mzML:scan:1763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290583 SCANS=9728 51.023769 57654.628906 55.322651 44849.25 57.2976 42105.519531 58.216301 50844.121094 74.165894 46156.199219 77.583679 60545.441406 79.054893 252943.421875 80.050049 578053.0625 87.650192 52891.570312 91.049973 47465.789062 91.054703 2779342.0 92.049889 166530.921875 92.550667 720633.875 93.033707 60330.308594 95.049454 95621.59375 103.054573 251898.96875 105.05529 186945.71875 105.07016 29067784.0 108.044609 3825855.25 108.052132 131334.828125 108.055588 64703.128906 109.028717 63510.820312 110.060333 938200.25 118.86499 57748.449219 124.496819 54282.640625 126.055183 68206.273438 133.064651 1891764.0 134.344772 65999.75 136.039154 21579682.0 137.02272 74708.757812 151.074066 64738.050781 152.034439 66713.1875 154.049606 4639158.5 160.178116 49249.539062 164.577637 54958.230469 167.085205 59314.351562 181.065643 102944.453125 184.075455 356496.15625 194.096634 106690.703125 195.080002 85943.046875 198.091263 149403.296875 212.105148 88967.0 242.117828 296106.53125 268.096283 15768966.0 269.945221 70479.101562 286.106812 16751250.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290585 PEPMASS=303.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-aminosalicylic acid_phenylpropionic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=OC1=CC=C(C=C1C(O)=O)NC(CCC2=CC=CC=C2)=O INCHI=InChI=1S/C16H15NO4/c18-14-8-7-12(10-13(14)16(20)21)17-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,18H,6,9H2,(H,17,19)(H,20,21) INCHIAUX=GXNJXIGSJHSCOC-UHFFFAOYSA-N PUBMED=5_asa_phenylpropionic-acid.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290585 SCANS=9729 56.841579 1109.599976 59.419529 1164.400024 65.069977 1474.949951 68.103943 1145.550049 92.551819 2630.199951 105.070427 10327.110352 106.07328 2180.360107 120.462822 1311.599976 133.064758 1980.449951 136.039215 7105.72998 152.033722 3890.959961 153.037186 1847.27002 154.050034 2010.709961 171.047516 1378.800049 176.942673 1409.780029 198.360626 1310.170044 201.83992 1426.109985 209.586136 1348.849976 219.237396 1470.349976 268.096436 4772.47998 286.106934 15334.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016290587 PEPMASS=237.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_glycine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CNC(=O)CNC(=O)c1ccccc1 INCHI=InChI=1S/C11H12N2O4/c14-9(12-7-10(15)16)6-13-11(17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)(H,13,17)(H,15,16) INCHIAUX=FWYPSSZPXQVFRB-UHFFFAOYSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290587 SCANS=9730 50.013748 12104.320312 50.016232 53416.511719 51.01125 4230.509766 51.024059 89756.101562 53.00098 8303.730469 53.003368 21823.210938 53.037159 10217.660156 53.03944 118126.84375 55.01873 9612.490234 62.016178 5849.660156 63.023781 14349.320312 76.031487 24628.119141 76.039993 179996.015625 77.034607 12175.30957 77.038971 420072.9375 81.033669 41124.359375 87.055817 146849.109375 88.039848 42777.550781 91.055283 13280.849609 92.548866 39180.738281 95.036957 17772.820312 95.049553 2335177.5 104.02626 14595.450195 104.049889 28542.220703 104.51519 14222.370117 104.994324 12449.879883 105.001793 32680.75 105.010674 62704.621094 105.014877 118616.21875 105.018982 347631.375 105.022461 239997.140625 105.028297 901033.9375 105.033752 46070044.0 105.042297 172493.71875 105.045326 490583.21875 105.048553 209136.390625 105.05703 35666.371094 105.061371 44700.519531 105.06443 10834.849609 105.14418 9515.080078 105.513237 12958.519531 105.556084 10136.139648 115.050217 103117.40625 116.034416 71445.320312 118.065559 68397.59375 134.038544 59736.820312 134.059906 8053096.5 134.081146 39624.0 145.075516 8927.160156 152.070496 93528.023438 161.994446 11279.450195 162.018555 27874.029297 162.026321 81433.820312 162.032944 51249.800781 162.054688 10749690.0 162.077133 57762.769531 162.08284 64868.230469 162.091125 23994.880859 165.055542 7997.509766 173.070557 66478.890625 176.106247 13891.990234 178.123032 18593.609375 191.081268 8654.490234 201.063583 7760.560059 219.075592 65030.871094 237.087112 8478.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290589 PEPMASS=259.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_glycine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CNC(=O)CNC(=O)c1ccccc1 INCHI=InChI=1S/C11H12N2O4/c14-9(12-7-10(15)16)6-13-11(17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)(H,13,17)(H,15,16) INCHIAUX=FWYPSSZPXQVFRB-UHFFFAOYSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290589 SCANS=9731 57.6684 1327.839966 62.27475 1208.160034 64.34053 1228.119995 64.766548 1749.189941 83.549828 1543.280029 92.55043 2963.620117 96.368073 1426.22998 98.015717 2736.429932 98.021606 36520.339844 105.03318 1739.530029 118.065132 2186.919922 129.102203 20358.519531 143.118027 1899.52002 184.036652 3506.5 197.068207 2569.320068 198.165085 1539.540039 198.196014 3683.800049 198.212555 1535.26001 200.139145 5759.910156 202.02832 1973.030029 202.047012 29822.330078 213.064865 4529.370117 241.057983 10254.919922 259.012207 2773.030029 259.068359 447657.625 259.125366 4700.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016290591 PEPMASS=279.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-valine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-9(2)12(14(19)20)16-11(17)8-15-13(18)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t12-/m0/s1 INCHIAUX=KPCYGCNBGPRBBS-LBPRGKRZSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290591 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290591 SCANS=9732 50.016178 124753.578125 50.311131 133838.375 51.023998 321406.53125 53.039421 764053.8125 55.05505 1687805.0 60.32201 135346.984375 70.557854 166322.453125 72.081451 47942020.0 73.425697 159553.390625 77.038933 1407703.25 81.033882 173433.296875 82.463211 144349.6875 92.548187 901140.375 92.554443 354835.71875 95.043388 372372.84375 95.049538 7792334.0 100.075996 802816.9375 103.592377 168103.5 105.006409 247285.09375 105.015007 491434.125 105.019142 1450123.875 105.022186 1153914.875 105.03376 183431216.0 105.043587 1005495.5625 105.045303 2682619.25 105.048332 766827.625 105.056679 227714.828125 113.060219 160432.046875 118.069366 227566.390625 118.080101 906576.9375 118.086327 44541900.0 129.102188 4469256.0 134.052246 798453.1875 134.059875 41023784.0 134.205734 175659.59375 152.070633 1007447.1875 158.080856 581386.0 162.054626 53016224.0 215.117722 589801.125 261.123474 469911.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290594 PEPMASS=301.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-valine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-9(2)12(14(19)20)16-11(17)8-15-13(18)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t12-/m0/s1 INCHIAUX=KPCYGCNBGPRBBS-LBPRGKRZSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290594 SCANS=9733 50.510941 7221.220215 51.478359 3943.830078 67.335823 4045.97998 75.277428 6175.580078 86.119492 5278.890137 92.549263 35278.058594 92.555527 6130.509766 96.396797 4730.580078 103.81131 5121.589844 105.033333 5759.620117 121.016869 7048.509766 133.104431 4693.5 140.068024 156325.671875 179.078217 5155.569824 183.051849 11387.469727 184.03688 23905.400391 192.688477 5416.560059 201.062866 10109.280273 202.008423 23985.720703 202.047058 3590222.75 202.077194 14223.160156 202.086594 26790.320312 220.058273 23582.400391 255.108887 8637.110352 261.126862 4878.149902 301.043488 19122.960938 301.059937 16009.769531 301.115082 3101775.25 301.186707 20533.359375 314.722321 5486.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016290596 PEPMASS=308.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-lysine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCCNC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21N3O4/c16-12(15(21)22)8-4-5-9-17-13(19)10-18-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,19)(H,18,20)(H,21,22)/t12-/m0/s1 INCHIAUX=WIUBKDBIXSTKMQ-LBPRGKRZSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290596 SCANS=9734 51.023861 49610.660156 53.039391 85067.328125 56.050251 146769.21875 75.056023 211033.828125 77.03907 219082.0625 80.258636 19836.460938 81.034286 26238.779297 84.044937 7414369.0 84.073776 28281.910156 84.076057 35013.058594 84.081306 1382864.125 84.086563 30530.470703 85.028839 86209.96875 91.562683 21276.830078 92.552132 38771.429688 95.043388 52951.128906 95.049561 1106937.25 96.044861 62311.640625 101.071251 2491341.0 102.044998 31096.470703 102.055283 1233758.375 102.062218 48635.429688 104.064888 23869.699219 105.010803 37283.421875 105.014839 55006.441406 105.019127 163952.875 105.022102 151753.828125 105.033783 24303364.0 105.042 142162.984375 105.04525 363473.6875 105.048393 124582.6875 113.071426 28295.089844 114.054878 32815.859375 115.299217 21096.400391 124.038597 99918.960938 129.065781 208817.65625 129.102448 62284.660156 129.505615 24645.330078 130.029404 105765.5 130.049805 18281548.0 130.07019 117527.179688 130.07634 37162.089844 130.086182 828669.5 130.095963 35642.851562 133.026489 23805.919922 134.059891 4556662.5 138.795532 23247.439453 141.065903 40542.089844 141.10202 155445.9375 147.051987 80307.726562 147.056961 68500.679688 147.076172 13997552.0 147.100739 89910.210938 147.112427 710727.375 147.121689 19400.400391 152.034073 118997.960938 152.070328 158523.890625 161.070129 36577.640625 162.054657 6816923.0 163.087494 26588.789062 169.060898 121782.640625 170.044113 113929.90625 177.820984 22815.869141 179.081329 217388.375 186.087219 33947.460938 290.112396 33392.441406 308.159241 191262.46875 319.717224 24342.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016290598 PEPMASS=330.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-lysine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCCNC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21N3O4/c16-12(15(21)22)8-4-5-9-17-13(19)10-18-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,19)(H,18,20)(H,21,22)/t12-/m0/s1 INCHIAUX=WIUBKDBIXSTKMQ-LBPRGKRZSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290598 SCANS=9735 53.870708 4166.180176 54.779449 4352.580078 55.568901 4716.72998 62.02013 4222.209961 71.278976 6299.209961 73.318451 4390.569824 92.552078 39258.910156 105.419357 4983.47998 112.547256 6043.259766 129.101807 10719.959961 152.067383 7409.450195 157.096756 10128.540039 182.174637 5494.339844 184.036621 12166.889648 202.028091 8765.19043 202.047195 254343.5 202.063339 3530.110107 202.066849 4946.27002 234.489563 5067.72998 269.125336 217126.421875 284.138306 7962.779785 285.054443 20751.490234 285.069458 7741.419922 285.12027 2846319.5 285.185455 24010.099609 312.132294 26443.980469 313.115112 113267.476562 330.141724 1832516.75 330.205078 36470.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016290600 PEPMASS=294.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H15N3O5/c14-10(17)6-9(13(20)21)16-11(18)7-15-12(19)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t9-/m0/s1 INCHIAUX=MCLDRPGQOLWHRW-VIFPVBQESA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290600 SCANS=9736 51.02396 49678.890625 53.03941 87265.273438 67.678757 27259.859375 70.029419 119269.03125 72.29261 31072.359375 74.02433 1556922.625 77.038918 256802.078125 80.304207 31772.119141 85.931969 29560.039062 86.0242 84579.273438 87.055817 4361718.0 88.039864 855488.6875 92.550728 218174.203125 95.049606 1590913.0 95.054222 26262.240234 98.024307 69644.8125 105.010803 51539.539062 105.019096 234969.109375 105.022003 147309.359375 105.033783 30394766.0 105.04361 169851.203125 105.045242 476355.125 105.048378 152328.0625 114.018021 36997.679688 115.050346 72653.859375 116.0261 62503.789062 116.034431 1346518.625 118.06591 42027.578125 127.05043 320052.375 133.060684 17293968.0 133.081161 86231.46875 134.059891 5040798.0 138.018082 43863.398438 152.070328 143672.203125 155.045029 154427.265625 156.028931 80414.15625 161.070831 55880.148438 162.054642 6851857.0 172.071198 68719.78125 178.085785 64737.921875 221.633118 35022.609375 259.070068 83642.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016290602 PEPMASS=316.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H15N3O5/c14-10(17)6-9(13(20)21)16-11(18)7-15-12(19)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t9-/m0/s1 INCHIAUX=MCLDRPGQOLWHRW-VIFPVBQESA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290602 SCANS=9737 57.082531 1752.310059 58.225071 1912.579956 70.065712 9459.200195 71.357033 2512.189941 72.081268 7292.080078 74.764954 2448.97998 84.081253 4806.779785 85.036987 2052.530029 87.044487 5637.02002 91.81855 2039.780029 92.551323 4378.299805 94.938049 2024.689941 105.033752 7675.549805 106.036667 3095.689941 109.037567 15696.160156 109.627769 2140.98999 110.0214 3653.429932 110.071114 2435.530029 129.101974 10629.400391 137.196564 2329.719971 138.015945 33850.121094 142.086014 4500.600098 155.042389 405071.53125 155.080566 4188.359863 156.07637 4912.740234 166.057678 2930.969971 184.036636 11458.980469 187.669724 2436.77002 201.063156 10605.490234 202.047089 195350.75 211.083191 18479.390625 227.078522 385926.40625 254.088486 2890.790039 255.074905 10701.459961 270.144684 2686.47998 298.992126 6690.080078 299.063049 770507.0625 316.013062 3216.01001 316.089569 375602.0 316.167145 10224.80957 END IONS BEGIN IONS TITLE=CCMSLIB00016290604 PEPMASS=308.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)CC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H17N3O5/c15-11(18)7-6-10(14(21)22)17-12(19)8-16-13(20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t10-/m0/s1 INCHIAUX=YCRAFAIAQSJXPP-JTQLQIEISA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290604 SCANS=9738 53.039471 176270.21875 55.50425 108176.78125 55.82349 115846.140625 56.05035 362918.53125 57.988899 106851.507812 58.20834 102718.476562 58.254219 114201.90625 59.501629 112078.976562 59.784 95061.523438 61.596512 111376.0625 68.157539 127289.203125 75.056099 742853.3125 77.039291 420345.65625 83.602654 123452.84375 84.034348 146073.046875 84.044937 22659320.0 84.081284 591003.4375 85.029198 168363.09375 92.552032 986790.5625 95.049568 3427445.75 96.044991 141346.390625 101.071259 7934912.5 101.078056 300326.90625 102.055283 4616833.0 105.019142 527897.25 105.033783 71753568.0 105.04277 353090.78125 105.045258 1166952.25 105.048248 385221.96875 122.629204 141537.8125 124.039589 258141.5 124.854843 122937.34375 129.065979 798346.0 130.049805 58767656.0 130.086273 426512.03125 134.049286 345833.5625 134.059891 14609905.0 134.222198 132685.53125 147.076202 49729704.0 147.111862 338049.9375 152.033981 346788.125 152.070435 670384.375 161.069672 150888.84375 162.054672 23817002.0 163.086517 201973.21875 165.284882 144287.96875 169.059448 639110.4375 170.044724 492199.8125 179.081055 660672.75 186.087616 242946.0625 231.351089 131357.0 242.98468 137380.28125 247.062302 131395.546875 290.111755 149898.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016290606 PEPMASS=330.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)CC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H17N3O5/c15-11(18)7-6-10(14(21)22)17-12(19)8-16-13(20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t10-/m0/s1 INCHIAUX=YCRAFAIAQSJXPP-JTQLQIEISA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290606 SCANS=9739 53.579781 3369.959961 59.385311 3547.899902 62.488651 3493.77002 63.211311 3285.959961 75.594162 4193.359863 76.428169 4229.149902 78.456993 4046.800049 80.958138 4288.529785 84.081299 3896.02002 86.096832 3541.669922 92.550392 9311.629883 101.070953 4598.410156 105.033653 13964.629883 113.270027 4411.540039 123.05291 252490.390625 124.036873 9405.419922 125.910431 3998.23999 129.102158 4781.640137 151.047607 214822.4375 152.019379 8394.94043 152.031662 172404.90625 152.041595 3278.22998 156.149597 7235.77002 157.152588 6136.220215 169.05809 280423.25 184.036682 39258.03125 192.026932 8422.80957 202.047134 434062.96875 202.06691 8500.570312 227.084595 11527.320312 228.087845 12846.099609 268.105194 7468.450195 269.088531 32739.720703 284.101044 8749.910156 285.083954 590727.0 310.418854 4259.47998 312.095917 5596.939941 313.078674 424702.53125 330.105164 905346.4375 330.186951 5962.870117 334.072479 4027.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016290608 PEPMASS=336.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(NCCC[C@H](N)C(=O)O)NC(=O)CNC(=O)c1ccccc1 INCHI=InChI=1S/C15H21N5O4/c16-11(14(23)24)7-4-8-18-15(17)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16H2,(H,19,22)(H,23,24)(H3,17,18,20,21)/t11-/m0/s1 INCHIAUX=LBONXWXQECBHDC-NSHDSACASA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290608 SCANS=9740 51.02401 150330.90625 53.03944 264303.78125 60.056438 2705297.25 67.170258 194701.6875 70.065826 15131691.0 70.069031 162799.6875 70.069969 168733.1875 71.049698 554753.375 72.081589 948647.75 76.082497 163307.578125 77.038979 432298.71875 84.040268 188464.03125 85.076424 257586.09375 88.076332 379056.71875 92.548317 1164636.25 92.554573 396009.21875 95.04953 2564003.0 95.060722 847517.625 97.076347 611708.6875 98.060226 226857.828125 105.033737 61403064.0 105.045151 1009185.4375 112.081032 158775.296875 112.087067 9360009.0 113.070877 1144245.25 114.102577 1735079.875 115.078918 350916.84375 115.086792 5523741.0 116.070732 13095589.0 124.086609 206424.9375 125.480377 168110.03125 127.08696 194737.4375 129.113663 369508.34375 130.097412 4769402.0 133.096832 989590.125 134.049179 203019.9375 134.05986 12316922.0 134.070419 324806.625 140.081497 1198997.625 141.065628 616125.5 144.214828 168283.171875 152.081863 393183.71875 157.108139 1059810.625 158.092163 39268644.0 161.070511 784607.4375 162.040741 526685.0 162.054626 21796172.0 164.873901 183223.59375 172.10643 210388.5625 174.0914 403652.40625 175.118652 33934556.0 179.080612 342344.0625 180.075989 243169.125 197.103088 884304.125 198.086899 259941.359375 258.122772 348062.3125 276.133972 808039.125 277.1185 277409.28125 290.160187 395413.125 294.144226 511465.3125 301.130005 262807.5 302.113373 837386.0625 318.154327 896900.8125 319.140594 953097.6875 336.16568 56548336.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290610 PEPMASS=358.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(NCCC[C@H](N)C(=O)O)NC(=O)CNC(=O)c1ccccc1 INCHI=InChI=1S/C15H21N5O4/c16-11(14(23)24)7-4-8-18-15(17)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16H2,(H,19,22)(H,23,24)(H3,17,18,20,21)/t11-/m0/s1 INCHIAUX=LBONXWXQECBHDC-NSHDSACASA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290610 SCANS=9741 61.567768 1167.780029 70.065536 4603.180176 71.263382 1440.640015 87.819366 1617.550049 92.550537 7443.72998 105.033508 1830.530029 109.337387 1672.709961 112.087112 3030.02002 114.066254 1978.819946 132.076202 2569.790039 132.845749 1635.079956 134.068649 3837.550049 137.058807 2156.070068 137.06839 28777.390625 138.052429 2899.629883 151.095184 19495.029297 153.111008 1881.27002 162.062866 1956.719971 179.090042 55265.460938 180.073914 6861.689941 184.036514 5347.25 197.100906 11142.110352 201.063644 7498.959961 202.04718 31154.470703 227.084793 3651.459961 280.106903 3135.300049 292.861053 1824.660034 297.132751 3761.719971 298.115448 370698.65625 299.099518 60166.859375 314.156769 2068.580078 316.126038 4216.689941 340.137207 123476.960938 341.121399 20130.919922 354.292633 1885.969971 358.147736 73550.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016290612 PEPMASS=293.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H20N2O4/c1-3-10(2)13(15(20)21)17-12(18)9-16-14(19)11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10-,13-/m0/s1 INCHIAUX=MWUXKWLOTBMVBY-GWCFXTLKSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290612 SCANS=9742 50.016159 51303.949219 51.02396 63616.488281 52.01067 27545.570312 53.039341 144859.65625 55.265629 28384.769531 56.943699 28546.259766 63.329708 34480.550781 69.070374 121908.859375 70.642197 26153.210938 74.946777 32662.089844 75.966164 28058.210938 77.038963 307629.25 86.08609 92082.4375 86.096916 13453847.0 92.552238 230712.296875 95.04953 1866479.25 105.019012 286383.25 105.021927 169923.703125 105.033737 35681780.0 105.045181 639891.75 105.048286 172778.078125 105.052673 99654.046875 114.091614 56824.28125 118.065178 58441.121094 132.10173 8805487.0 134.059845 7153041.5 143.117661 753409.5625 152.070389 260262.625 162.054611 9132083.0 171.113449 33536.820312 172.096466 62781.300781 209.597763 41326.148438 229.132828 80103.867188 275.137329 52955.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016290614 PEPMASS=293.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H20N2O4/c1-3-10(2)13(15(20)21)17-12(18)9-16-14(19)11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10-,13-/m0/s1 INCHIAUX=MWUXKWLOTBMVBY-GWCFXTLKSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290614 SCANS=9743 50.016071 168220.3125 51.02393 348540.75 53.039398 620312.25 54.369141 162527.25 55.861191 145711.5 61.441891 163330.40625 69.070587 4143435.0 75.055923 693164.875 77.038971 2262680.5 86.086151 626624.5625 86.096947 99785840.0 86.105293 405450.71875 86.107857 647161.8125 86.110947 330233.03125 92.547638 377846.75 92.553574 403159.5 93.433029 215691.59375 95.043373 424034.375 95.049553 10993357.0 100.850128 170230.359375 104.025581 192331.375 105.014954 472286.21875 105.019051 1618503.5 105.022072 1225623.0 105.033768 213670768.0 105.04361 1277263.625 105.045227 3485622.25 105.048317 1073324.5 114.091507 785804.5 132.101776 65655720.0 132.122208 425320.40625 134.059875 42697364.0 135.05809 187529.8125 143.117767 5030174.0 152.070358 1114254.625 162.054642 54716568.0 172.096542 593499.5625 227.196075 192341.703125 229.132751 676888.125 234.030319 197253.65625 275.137756 523769.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016290616 PEPMASS=315.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H20N2O4/c1-3-10(2)13(15(20)21)17-12(18)9-16-14(19)11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10-,13-/m0/s1 INCHIAUX=MWUXKWLOTBMVBY-GWCFXTLKSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290616 SCANS=9744 53.973381 4348.22998 55.67112 4781.790039 57.064529 4449.850098 59.12307 4951.240234 65.713577 5212.689941 72.404167 5428.720215 78.848244 5058.089844 92.549217 39135.691406 93.536911 5275.850098 105.033638 10131.969727 105.506477 5340.390137 108.078522 7715.720215 112.312317 5966.080078 154.083496 145995.21875 155.203735 5656.850098 156.516403 6219.669922 183.052475 9597.370117 184.036392 24459.019531 201.062286 11247.950195 202.008392 18919.859375 202.047043 2601688.75 212.800461 6788.839844 220.057617 18383.890625 269.126556 7443.330078 271.104584 37282.46875 315.130615 2493072.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290619 PEPMASS=308.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-lysine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21N3O4/c16-9-5-4-8-12(15(21)22)18-13(19)10-17-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1 INCHIAUX=LRCZLURYHGISRZ-LBPRGKRZSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290619 SCANS=9745 51.023861 49610.660156 53.039391 85067.328125 56.050251 146769.21875 75.056023 211033.828125 77.03907 219082.0625 80.258636 19836.460938 81.034286 26238.779297 84.044937 7414369.0 84.073776 28281.910156 84.076057 35013.058594 84.081306 1382864.125 84.086563 30530.470703 85.028839 86209.96875 91.562683 21276.830078 92.552132 38771.429688 95.043388 52951.128906 95.049561 1106937.25 96.044861 62311.640625 101.071251 2491341.0 102.044998 31096.470703 102.055283 1233758.375 102.062218 48635.429688 104.064888 23869.699219 105.010803 37283.421875 105.014839 55006.441406 105.019127 163952.875 105.022102 151753.828125 105.033783 24303364.0 105.042 142162.984375 105.04525 363473.6875 105.048393 124582.6875 113.071426 28295.089844 114.054878 32815.859375 115.299217 21096.400391 124.038597 99918.960938 129.065781 208817.65625 129.102448 62284.660156 129.505615 24645.330078 130.029404 105765.5 130.049805 18281548.0 130.07019 117527.179688 130.07634 37162.089844 130.086182 828669.5 130.095963 35642.851562 133.026489 23805.919922 134.059891 4556662.5 138.795532 23247.439453 141.065903 40542.089844 141.10202 155445.9375 147.051987 80307.726562 147.056961 68500.679688 147.076172 13997552.0 147.100739 89910.210938 147.112427 710727.375 147.121689 19400.400391 152.034073 118997.960938 152.070328 158523.890625 161.070129 36577.640625 162.054657 6816923.0 163.087494 26588.789062 169.060898 121782.640625 170.044113 113929.90625 177.820984 22815.869141 179.081329 217388.375 186.087219 33947.460938 290.112396 33392.441406 308.159241 191262.46875 319.717224 24342.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016290621 PEPMASS=330.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-lysine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21N3O4/c16-9-5-4-8-12(15(21)22)18-13(19)10-17-14(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1 INCHIAUX=LRCZLURYHGISRZ-LBPRGKRZSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290621 SCANS=9746 53.870708 4166.180176 54.779449 4352.580078 55.568901 4716.72998 62.02013 4222.209961 71.278976 6299.209961 73.318451 4390.569824 92.552078 39258.910156 105.419357 4983.47998 112.547256 6043.259766 129.101807 10719.959961 152.067383 7409.450195 157.096756 10128.540039 182.174637 5494.339844 184.036621 12166.889648 202.028091 8765.19043 202.047195 254343.5 202.063339 3530.110107 202.066849 4946.27002 234.489563 5067.72998 269.125336 217126.421875 284.138306 7962.779785 285.054443 20751.490234 285.069458 7741.419922 285.12027 2846319.5 285.185455 24010.099609 312.132294 26443.980469 313.115112 113267.476562 330.141724 1832516.75 330.205078 36470.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016290623 PEPMASS=311.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-methionine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H18N2O4S/c1-21-8-7-11(14(19)20)16-12(17)9-15-13(18)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1 INCHIAUX=OUEYAISCWWQBLY-NSHDSACASA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290623 SCANS=9747 50.016071 86738.71875 51.023972 94750.03125 53.039398 254379.84375 56.05032 3464317.75 56.053181 117097.40625 61.01144 2352946.0 68.050102 210751.65625 74.024429 142329.234375 74.060738 263254.6875 74.064117 46617.550781 75.02697 59183.238281 77.039047 676589.25 81.034233 84264.929688 84.044952 138012.0 85.028809 97847.179688 87.026787 658927.375 92.551193 95738.171875 95.049553 4028277.5 96.044983 144137.0 102.05526 1868249.0 104.038788 114338.5 104.053162 18255246.0 104.067787 151798.171875 105.001762 111225.757812 105.014893 180176.578125 105.018982 481696.0625 105.022079 421468.25 105.03376 76210632.0 105.045212 1227271.375 105.04834 425277.84375 105.052643 177627.796875 105.060982 86976.359375 113.063019 79545.03125 113.071114 2533220.25 114.05497 99822.8125 125.785103 68098.75 133.031677 16139552.0 134.059891 14811119.0 141.065338 60374.410156 142.04982 200723.1875 150.033279 143879.015625 150.058136 30207590.0 150.083328 226694.90625 152.07048 531239.0 161.074158 420631.15625 162.054642 17230808.0 178.120163 56532.980469 190.052887 312613.75 239.96756 56614.019531 245.090759 222330.1875 263.101898 226836.03125 263.128143 64890.320312 293.094055 92962.476562 320.905853 60597.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290625 PEPMASS=333.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-methionine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H18N2O4S/c1-21-8-7-11(14(19)20)16-12(17)9-15-13(18)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1 INCHIAUX=OUEYAISCWWQBLY-NSHDSACASA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290625 SCANS=9748 50.533199 3801.959961 80.318672 4897.120117 87.145897 5307.720215 92.548332 28714.099609 92.554588 10113.839844 126.035278 9478.19043 139.984253 5770.879883 152.789352 4710.779785 168.246414 5045.709961 172.028519 3567.110107 172.039948 160824.203125 183.053406 5888.339844 184.036835 13829.700195 202.047134 1128287.125 211.195312 4809.700195 220.056946 10157.5 285.085205 23142.919922 305.913544 5859.419922 315.075409 6672.080078 323.825775 4965.390137 333.087067 979903.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016290627 PEPMASS=293.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H20N2O4/c1-10(2)8-12(15(20)21)17-13(18)9-16-14(19)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=OYKCZXMDOFUNRX-LBPRGKRZSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290627 SCANS=9749 50.016159 51303.949219 51.02396 63616.488281 52.01067 27545.570312 53.039341 144859.65625 55.265629 28384.769531 56.943699 28546.259766 63.329708 34480.550781 69.070374 121908.859375 70.642197 26153.210938 74.946777 32662.089844 75.966164 28058.210938 77.038963 307629.25 86.08609 92082.4375 86.096916 13453847.0 92.552238 230712.296875 95.04953 1866479.25 105.019012 286383.25 105.021927 169923.703125 105.033737 35681780.0 105.045181 639891.75 105.048286 172778.078125 105.052673 99654.046875 114.091614 56824.28125 118.065178 58441.121094 132.10173 8805487.0 134.059845 7153041.5 143.117661 753409.5625 152.070389 260262.625 162.054611 9132083.0 171.113449 33536.820312 172.096466 62781.300781 209.597763 41326.148438 229.132828 80103.867188 275.137329 52955.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016290629 PEPMASS=293.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H20N2O4/c1-10(2)8-12(15(20)21)17-13(18)9-16-14(19)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=OYKCZXMDOFUNRX-LBPRGKRZSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290629 SCANS=9750 50.016071 168220.3125 51.02393 348540.75 53.039398 620312.25 54.369141 162527.25 55.861191 145711.5 61.441891 163330.40625 69.070587 4143435.0 75.055923 693164.875 77.038971 2262680.5 86.086151 626624.5625 86.096947 99785840.0 86.105293 405450.71875 86.107857 647161.8125 86.110947 330233.03125 92.547638 377846.75 92.553574 403159.5 93.433029 215691.59375 95.043373 424034.375 95.049553 10993357.0 100.850128 170230.359375 104.025581 192331.375 105.014954 472286.21875 105.019051 1618503.5 105.022072 1225623.0 105.033768 213670768.0 105.04361 1277263.625 105.045227 3485622.25 105.048317 1073324.5 114.091507 785804.5 132.101776 65655720.0 132.122208 425320.40625 134.059875 42697364.0 135.05809 187529.8125 143.117767 5030174.0 152.070358 1114254.625 162.054642 54716568.0 172.096542 593499.5625 227.196075 192341.703125 229.132751 676888.125 234.030319 197253.65625 275.137756 523769.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016290631 PEPMASS=315.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H20N2O4/c1-10(2)8-12(15(20)21)17-13(18)9-16-14(19)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=OYKCZXMDOFUNRX-LBPRGKRZSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290631 SCANS=9751 53.973381 4348.22998 55.67112 4781.790039 57.064529 4449.850098 59.12307 4951.240234 65.713577 5212.689941 72.404167 5428.720215 78.848244 5058.089844 92.549217 39135.691406 93.536911 5275.850098 105.033638 10131.969727 105.506477 5340.390137 108.078522 7715.720215 112.312317 5966.080078 154.083496 145995.21875 155.203735 5656.850098 156.516403 6219.669922 183.052475 9597.370117 184.036392 24459.019531 201.062286 11247.950195 202.008392 18919.859375 202.047043 2601688.75 212.800461 6788.839844 220.057617 18383.890625 269.126556 7443.330078 271.104584 37282.46875 315.130615 2493072.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290633 PEPMASS=309.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-glutamate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C([O-])CC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)[O-] INCHI=InChI=1S/C14H16N2O6/c17-11(16-10(14(21)22)6-7-12(18)19)8-15-13(20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p-2/t10-/m0/s1 INCHIAUX=DYADNVDBGRYTHF-JTQLQIEISA-L PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290633 SCANS=9752 50.01619 165471.1875 51.023869 206907.609375 53.032841 121916.03125 53.039501 478669.90625 56.05032 477675.4375 77.039047 1342712.375 81.167152 148471.015625 84.044937 24967762.0 85.028999 519022.5 92.551872 235727.578125 95.043388 358105.1875 95.049522 6743758.0 95.119797 148555.171875 96.044868 360622.5 102.055267 21614980.0 105.014969 371265.28125 105.019096 1032576.125 105.022209 767713.75 105.033783 142322240.0 105.042648 623035.9375 105.045326 2091251.125 105.048157 697762.0 105.442711 159344.109375 113.069679 133211.9375 124.039337 563835.3125 130.049789 32500174.0 130.738831 149395.84375 131.033783 424311.34375 134.059891 33431302.0 141.065887 1282189.75 142.050171 305227.84375 147.076614 205355.0 148.035599 540833.3125 148.041641 281961.125 148.060181 67765368.0 152.070572 1090824.75 159.076157 867772.5 162.054672 46313840.0 163.056519 159223.4375 169.060974 186186.21875 170.044449 2379808.25 187.071533 318059.09375 245.091858 526113.5625 263.553436 174541.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016290635 PEPMASS=331.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-glutamate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C([O-])CC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)[O-] INCHI=InChI=1S/C14H16N2O6/c17-11(16-10(14(21)22)6-7-12(18)19)8-15-13(20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p-2/t10-/m0/s1 INCHIAUX=DYADNVDBGRYTHF-JTQLQIEISA-L PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290635 SCANS=9753 52.504219 10900.879883 82.771553 16336.290039 85.219078 13213.709961 92.549622 102920.929688 114.440491 14536.259766 121.763199 12359.589844 124.03685 126050.851562 152.031601 600137.25 170.042007 972329.0 181.746368 13031.69043 182.433777 15183.30957 184.036697 133770.984375 202.047104 2526806.0 215.118073 22992.490234 220.05838 20280.960938 233.069305 13992.719727 260.176239 18259.099609 285.084442 175730.78125 291.475952 15466.709961 313.079041 199778.34375 331.089172 4025576.0 331.170044 28549.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016290638 PEPMASS=366.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CNC(=O)c1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H19N3O4/c24-18(12-22-19(25)13-6-2-1-3-7-13)23-17(20(26)27)10-14-11-21-16-9-5-4-8-15(14)16/h1-9,11,17,21H,10,12H2,(H,22,25)(H,23,24)(H,26,27)/t17-/m0/s1 INCHIAUX=FRFYZGXSVXLYCT-KRWDZBQOSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290638 SCANS=9754 51.023861 150361.25 53.039509 176015.0 64.854156 165078.4375 67.279327 162805.765625 73.579376 154140.578125 77.039421 669341.875 85.040192 483209.59375 91.054993 254115.78125 92.55159 744072.8125 95.049561 3511935.75 97.242821 201964.03125 105.033783 72484256.0 105.042709 315399.53125 105.045197 1164654.25 107.084267 186957.859375 115.054543 727019.75 117.056839 1071235.625 117.070236 798056.375 118.065269 12516416.0 130.055817 376889.0 130.065079 5307994.5 132.080704 14650722.0 132.088516 246468.046875 134.059921 15118196.0 140.123505 171603.75 142.065186 2523661.75 143.072937 2047318.75 144.04454 297034.875 144.068924 428108.28125 144.080597 13323718.0 144.092468 206502.3125 146.059845 62088068.0 152.070236 517479.53125 154.064865 325686.0625 158.084335 263359.6875 159.091431 49001920.0 160.07547 1815641.875 162.054642 18619130.0 162.068558 504204.375 169.075562 2058422.0 170.059738 7350018.0 170.214355 217609.34375 171.091629 703124.0625 181.075607 327093.03125 187.086441 6252310.5 188.035019 1106177.875 188.042145 817089.0 188.070343 168211392.0 188.097794 901294.75 188.105469 1183557.0 192.07692 236195.3125 199.086624 429843.4375 205.096863 27378082.0 209.056717 221808.140625 216.11264 1496981.25 261.166107 219470.453125 267.894012 208185.6875 348.131378 540240.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016290640 PEPMASS=295.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H14N2O6/c16-10(15-9(13(20)21)6-11(17)18)7-14-12(19)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t9-/m0/s1 INCHIAUX=OGWNIHKOAPJTKW-VIFPVBQESA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290640 SCANS=9755 50.016102 77807.796875 51.021931 64034.21875 51.024109 167732.5 52.960659 49973.738281 53.03941 202846.1875 70.029671 84244.21875 71.549797 62857.210938 73.025223 48268.128906 74.024338 1793861.75 76.031387 52649.671875 77.039047 610366.9375 81.864212 57496.289062 86.023987 94025.382812 88.039841 3613486.0 88.789467 61494.140625 92.547722 291758.1875 92.554298 195988.703125 95.049583 3944758.0 101.071587 130352.546875 105.006592 78449.171875 105.014977 236195.015625 105.019257 564052.0 105.022186 613498.3125 105.033798 81125496.0 105.04364 500097.21875 105.045303 1159533.125 105.048447 338781.3125 106.03698 73989.84375 114.018272 61819.039062 116.026001 116780.65625 116.03437 2481199.75 118.065666 114418.390625 122.060417 105632.148438 127.050293 633460.875 128.034637 107245.9375 134.044708 10215507.0 134.060028 18759322.0 134.071426 71886.671875 145.060944 180969.078125 152.070541 609763.9375 156.029068 161589.578125 162.054688 25298410.0 162.082718 168729.96875 173.055771 360548.3125 177.738083 63699.828125 200.204239 56362.308594 231.074799 62869.929688 259.070374 74822.390625 277.080963 96230.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016290641 PEPMASS=281.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-threonine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@@H](O)[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H16N2O5/c1-8(16)11(13(19)20)15-10(17)7-14-12(18)9-5-3-2-4-6-9/h2-6,8,11,16H,7H2,1H3,(H,14,18)(H,15,17)(H,19,20)/t8-,11+/m1/s1 INCHIAUX=BXDNJIILMQOOOU-KCJUWKMLSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290641 SCANS=9756 50.016029 27723.580078 51.023979 55411.320312 53.039421 199505.671875 56.047859 27523.650391 56.050362 498127.78125 57.034569 26048.550781 57.335701 25966.730469 69.045464 85354.328125 70.06575 35753.320312 74.060738 2685916.75 74.064178 32085.009766 74.065201 36192.089844 77.039001 392748.53125 77.042862 31969.779297 84.045197 140369.125 86.060577 99969.703125 88.763359 25131.990234 92.549438 184882.828125 93.275337 27483.660156 95.049591 2256464.0 95.054222 35726.660156 96.045013 149481.0 102.048286 63900.761719 102.05529 2017725.875 102.062431 41339.980469 102.065292 37229.0 104.050056 70626.34375 104.517967 29421.019531 105.002831 41186.871094 105.010658 48189.550781 105.014954 98371.03125 105.018929 263554.3125 105.022133 215805.921875 105.033813 44829008.0 105.045227 795916.5 105.048286 264358.34375 105.0606 41728.25 105.553337 34586.449219 113.071281 161973.984375 114.054947 133806.953125 118.065498 168904.953125 120.065613 6664783.0 120.083427 46606.058594 122.060127 48378.871094 130.049286 41337.039062 131.081512 93354.90625 134.059921 4626526.5 141.065796 51950.589844 142.05014 54563.96875 144.000168 30383.849609 152.071091 158970.5 154.180023 27302.070312 159.076309 66980.789062 160.063293 37873.410156 162.054718 5036884.0 171.091141 91987.53125 190.085602 43314.039062 199.086609 183413.53125 217.096771 880643.9375 218.079926 35633.039062 219.07576 26076.380859 235.107529 41193.109375 245.09166 2989602.0 263.102173 11664447.0 263.159241 89972.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016290643 PEPMASS=303.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-threonine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@@H](O)[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H16N2O5/c1-8(16)11(13(19)20)15-10(17)7-14-12(18)9-5-3-2-4-6-9/h2-6,8,11,16H,7H2,1H3,(H,14,18)(H,15,17)(H,19,20)/t8-,11+/m1/s1 INCHIAUX=BXDNJIILMQOOOU-KCJUWKMLSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290643 SCANS=9757 50.825981 4056.330078 51.589081 4712.939941 53.20612 4910.919922 53.63279 4577.680176 54.51136 4811.22998 67.556053 5878.509766 92.551292 41458.429688 96.04229 12817.400391 98.021759 6833.649902 98.847382 5095.790039 105.033577 6373.609863 124.037193 27895.140625 124.045212 5322.680176 142.047302 562179.8125 142.05896 13179.580078 144.229721 6343.72998 184.036713 35408.441406 202.047089 808157.1875 233.787659 6746.22998 241.094269 153291.96875 257.08728 6636.959961 259.068268 41859.871094 266.144928 5704.799805 276.456451 6765.799805 285.084076 133264.921875 303.094391 1185712.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290645 PEPMASS=327.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-phenylalanine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CNC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=CCLJGZGVIQBNDH-HNNXBMFYSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290645 SCANS=9758 50.01413 1983.219971 50.016201 5974.430176 51.024059 12213.929688 53.003231 4263.830078 53.039452 18864.839844 59.23838 2165.810059 63.023842 2329.649902 69.539223 2040.050049 76.0317 3312.780029 77.038902 48318.019531 79.054893 10268.589844 81.034081 4045.47998 83.617188 2547.530029 83.837967 2620.350098 84.508728 2585.01001 84.985336 2505.560059 91.054443 20028.199219 92.547188 3198.129883 92.5522 4864.410156 93.070381 40900.480469 95.049553 318479.75 100.570297 2415.330078 103.05455 194402.984375 104.51577 4012.459961 105.006767 5614.259766 105.014938 17758.960938 105.019043 42625.449219 105.022453 30752.900391 105.033791 5845051.0 105.043602 32430.259766 105.045288 88402.117188 105.048347 26496.119141 105.052818 9599.889648 105.060867 3455.060059 105.064499 4848.350098 105.069473 4400.540039 105.555779 3749.189941 107.049408 54473.289062 109.702637 3151.780029 111.055702 3152.280029 115.965431 2615.22998 118.065422 11388.209961 120.053123 6550.600098 120.057739 16692.580078 120.062927 42215.75 120.066711 39218.089844 120.080887 6239166.0 120.094887 27893.070312 120.098984 39699.949219 120.109283 7304.259766 120.114449 3026.969971 120.118477 5479.799805 120.669693 2921.310059 120.7192 3825.709961 121.064987 7303.819824 130.065033 10031.780273 131.03891 4084.120117 131.049057 141140.1875 131.059372 3396.850098 132.080643 82351.140625 134.052063 18788.070312 134.059906 1068090.375 134.080856 6286.879883 148.075211 5795.169922 149.05954 114886.328125 152.070404 87145.03125 159.058655 9393.820312 160.075699 7057.569824 162.054703 1193798.75 162.082596 8030.470215 166.048752 6007.120117 166.057037 17777.400391 166.062927 15277.599609 166.086044 2288473.0 166.10936 11736.450195 166.115189 15796.040039 166.123718 4792.759766 176.548172 3240.340088 177.102005 79160.507812 177.116776 5505.72998 178.122498 4047.429932 263.11673 7079.040039 309.121246 4747.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016290647 PEPMASS=336.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)CNC(=O)c1ccccc1 INCHI=InChI=1S/C15H21N5O4/c16-11(14(23)24)7-4-8-20(15(17)18)12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16H2,(H3,17,18)(H,19,22)(H,23,24)/t11-/m0/s1 INCHIAUX=TZJQQHNTJUGTAP-NSHDSACASA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290647 SCANS=9759 51.02401 150330.90625 53.03944 264303.78125 60.056438 2705297.25 67.170258 194701.6875 70.065826 15131691.0 70.069031 162799.6875 70.069969 168733.1875 71.049698 554753.375 72.081589 948647.75 76.082497 163307.578125 77.038979 432298.71875 84.040268 188464.03125 85.076424 257586.09375 88.076332 379056.71875 92.548317 1164636.25 92.554573 396009.21875 95.04953 2564003.0 95.060722 847517.625 97.076347 611708.6875 98.060226 226857.828125 105.033737 61403064.0 105.045151 1009185.4375 112.081032 158775.296875 112.087067 9360009.0 113.070877 1144245.25 114.102577 1735079.875 115.078918 350916.84375 115.086792 5523741.0 116.070732 13095589.0 124.086609 206424.9375 125.480377 168110.03125 127.08696 194737.4375 129.113663 369508.34375 130.097412 4769402.0 133.096832 989590.125 134.049179 203019.9375 134.05986 12316922.0 134.070419 324806.625 140.081497 1198997.625 141.065628 616125.5 144.214828 168283.171875 152.081863 393183.71875 157.108139 1059810.625 158.092163 39268644.0 161.070511 784607.4375 162.040741 526685.0 162.054626 21796172.0 164.873901 183223.59375 172.10643 210388.5625 174.0914 403652.40625 175.118652 33934556.0 179.080612 342344.0625 180.075989 243169.125 197.103088 884304.125 198.086899 259941.359375 258.122772 348062.3125 276.133972 808039.125 277.1185 277409.28125 290.160187 395413.125 294.144226 511465.3125 301.130005 262807.5 302.113373 837386.0625 318.154327 896900.8125 319.140594 953097.6875 336.16568 56548336.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290649 PEPMASS=358.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)CNC(=O)c1ccccc1 INCHI=InChI=1S/C15H21N5O4/c16-11(14(23)24)7-4-8-20(15(17)18)12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16H2,(H3,17,18)(H,19,22)(H,23,24)/t11-/m0/s1 INCHIAUX=TZJQQHNTJUGTAP-NSHDSACASA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290649 SCANS=9760 61.567768 1167.780029 70.065536 4603.180176 71.263382 1440.640015 87.819366 1617.550049 92.550537 7443.72998 105.033508 1830.530029 109.337387 1672.709961 112.087112 3030.02002 114.066254 1978.819946 132.076202 2569.790039 132.845749 1635.079956 134.068649 3837.550049 137.058807 2156.070068 137.06839 28777.390625 138.052429 2899.629883 151.095184 19495.029297 153.111008 1881.27002 162.062866 1956.719971 179.090042 55265.460938 180.073914 6861.689941 184.036514 5347.25 197.100906 11142.110352 201.063644 7498.959961 202.04718 31154.470703 227.084793 3651.459961 280.106903 3135.300049 292.861053 1824.660034 297.132751 3761.719971 298.115448 370698.65625 299.099518 60166.859375 314.156769 2068.580078 316.126038 4216.689941 340.137207 123476.960938 341.121399 20130.919922 354.292633 1885.969971 358.147736 73550.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016290652 PEPMASS=283.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-cysteine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CNC(=O)c1ccccc1)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H14N2O4S/c15-10(14-9(7-19)12(17)18)6-13-11(16)8-4-2-1-3-5-8/h1-5,9,19H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=HNUPKYORHHWGCL-VIFPVBQESA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290652 SCANS=9761 50.016159 48868.941406 51.024132 103737.21875 53.00312 19618.439453 53.039421 233315.625 55.85191 18943.539062 58.995838 89274.179688 62.767109 19350.099609 69.045479 62111.871094 76.022217 549963.8125 76.031967 26089.160156 77.038979 496262.125 81.033997 38090.039062 86.990463 79736.898438 88.022018 196988.515625 92.549667 47783.769531 95.049561 2586439.75 104.515938 36299.828125 105.001221 176064.03125 105.014816 138414.65625 105.019173 386078.3125 105.022186 311757.0625 105.033791 53124620.0 105.04213 295412.78125 105.045303 685238.8125 105.048477 247544.40625 105.555908 34734.25 115.032631 66519.921875 116.016457 144988.03125 119.485924 29410.109375 122.020187 26393.289062 122.027069 2068661.25 133.04274 347475.21875 134.038803 86988.046875 134.043716 74085.726562 134.059906 13296293.0 134.080978 87635.117188 152.070587 416001.4375 161.037628 93853.023438 162.026062 152414.921875 162.032959 89838.476562 162.054672 16445376.0 162.082626 111402.289062 219.058395 88227.773438 247.053162 299736.875 251.363388 28338.130859 265.063507 784226.6875 265.091949 43199.519531 285.341675 27702.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016290654 PEPMASS=305.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-cysteine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CNC(=O)c1ccccc1)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H14N2O4S/c15-10(14-9(7-19)12(17)18)6-13-11(16)8-4-2-1-3-5-8/h1-5,9,19H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=HNUPKYORHHWGCL-VIFPVBQESA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290654 SCANS=9762 52.72477 1754.640015 56.180328 2571.790039 58.318859 1845.140015 63.672829 1940.680054 76.262993 2223.840088 82.164413 2195.719971 86.096901 9334.110352 92.55162 15954.19043 95.049179 3101.139893 103.122948 10406.280273 105.033791 40344.730469 106.037086 4287.140137 110.021339 4687.100098 144.008804 223180.484375 156.149918 2923.040039 163.057526 3201.310059 169.636658 2453.800049 175.122726 7809.529785 184.037048 16882.349609 202.047119 324212.46875 203.154465 10715.839844 243.11116 2407.800049 259.90332 2868.320068 260.211578 17547.800781 271.068573 22724.009766 287.046753 11712.830078 305.055939 666056.8125 305.15152 3771.090088 305.269562 22313.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290656 PEPMASS=308.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCC(=O)NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H17N3O5/c15-10(14(21)22)6-7-11(18)17-12(19)8-16-13(20)9-4-2-1-3-5-9/h1-5,10H,6-8,15H2,(H,16,20)(H,21,22)(H,17,18,19)/t10-/m0/s1 INCHIAUX=BJXKGKROHSJSNS-JTQLQIEISA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290656 SCANS=9763 53.039471 176270.21875 55.50425 108176.78125 55.82349 115846.140625 56.05035 362918.53125 57.988899 106851.507812 58.20834 102718.476562 58.254219 114201.90625 59.501629 112078.976562 59.784 95061.523438 61.596512 111376.0625 68.157539 127289.203125 75.056099 742853.3125 77.039291 420345.65625 83.602654 123452.84375 84.034348 146073.046875 84.044937 22659320.0 84.081284 591003.4375 85.029198 168363.09375 92.552032 986790.5625 95.049568 3427445.75 96.044991 141346.390625 101.071259 7934912.5 101.078056 300326.90625 102.055283 4616833.0 105.019142 527897.25 105.033783 71753568.0 105.04277 353090.78125 105.045258 1166952.25 105.048248 385221.96875 122.629204 141537.8125 124.039589 258141.5 124.854843 122937.34375 129.065979 798346.0 130.049805 58767656.0 130.086273 426512.03125 134.049286 345833.5625 134.059891 14609905.0 134.222198 132685.53125 147.076202 49729704.0 147.111862 338049.9375 152.033981 346788.125 152.070435 670384.375 161.069672 150888.84375 162.054672 23817002.0 163.086517 201973.21875 165.284882 144287.96875 169.059448 639110.4375 170.044724 492199.8125 179.081055 660672.75 186.087616 242946.0625 231.351089 131357.0 242.98468 137380.28125 247.062302 131395.546875 290.111755 149898.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016290658 PEPMASS=330.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCC(=O)NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H17N3O5/c15-10(14(21)22)6-7-11(18)17-12(19)8-16-13(20)9-4-2-1-3-5-9/h1-5,10H,6-8,15H2,(H,16,20)(H,21,22)(H,17,18,19)/t10-/m0/s1 INCHIAUX=BJXKGKROHSJSNS-JTQLQIEISA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290658 SCANS=9764 53.579781 3369.959961 59.385311 3547.899902 62.488651 3493.77002 63.211311 3285.959961 75.594162 4193.359863 76.428169 4229.149902 78.456993 4046.800049 80.958138 4288.529785 84.081299 3896.02002 86.096832 3541.669922 92.550392 9311.629883 101.070953 4598.410156 105.033653 13964.629883 113.270027 4411.540039 123.05291 252490.390625 124.036873 9405.419922 125.910431 3998.23999 129.102158 4781.640137 151.047607 214822.4375 152.019379 8394.94043 152.031662 172404.90625 152.041595 3278.22998 156.149597 7235.77002 157.152588 6136.220215 169.05809 280423.25 184.036682 39258.03125 192.026932 8422.80957 202.047134 434062.96875 202.06691 8500.570312 227.084595 11527.320312 228.087845 12846.099609 268.105194 7468.450195 269.088531 32739.720703 284.101044 8749.910156 285.083954 590727.0 310.418854 4259.47998 312.095917 5596.939941 313.078674 424702.53125 330.105164 905346.4375 330.186951 5962.870117 334.072479 4027.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016290660 PEPMASS=336.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t11-/m0/s1 INCHIAUX=GFLCPYUSPYXNBV-NSHDSACASA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290660 SCANS=9765 51.02401 150330.90625 53.03944 264303.78125 60.056438 2705297.25 67.170258 194701.6875 70.065826 15131691.0 70.069031 162799.6875 70.069969 168733.1875 71.049698 554753.375 72.081589 948647.75 76.082497 163307.578125 77.038979 432298.71875 84.040268 188464.03125 85.076424 257586.09375 88.076332 379056.71875 92.548317 1164636.25 92.554573 396009.21875 95.04953 2564003.0 95.060722 847517.625 97.076347 611708.6875 98.060226 226857.828125 105.033737 61403064.0 105.045151 1009185.4375 112.081032 158775.296875 112.087067 9360009.0 113.070877 1144245.25 114.102577 1735079.875 115.078918 350916.84375 115.086792 5523741.0 116.070732 13095589.0 124.086609 206424.9375 125.480377 168110.03125 127.08696 194737.4375 129.113663 369508.34375 130.097412 4769402.0 133.096832 989590.125 134.049179 203019.9375 134.05986 12316922.0 134.070419 324806.625 140.081497 1198997.625 141.065628 616125.5 144.214828 168283.171875 152.081863 393183.71875 157.108139 1059810.625 158.092163 39268644.0 161.070511 784607.4375 162.040741 526685.0 162.054626 21796172.0 164.873901 183223.59375 172.10643 210388.5625 174.0914 403652.40625 175.118652 33934556.0 179.080612 342344.0625 180.075989 243169.125 197.103088 884304.125 198.086899 259941.359375 258.122772 348062.3125 276.133972 808039.125 277.1185 277409.28125 290.160187 395413.125 294.144226 511465.3125 301.130005 262807.5 302.113373 837386.0625 318.154327 896900.8125 319.140594 953097.6875 336.16568 56548336.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290662 PEPMASS=358.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t11-/m0/s1 INCHIAUX=GFLCPYUSPYXNBV-NSHDSACASA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290662 SCANS=9766 61.567768 1167.780029 70.065536 4603.180176 71.263382 1440.640015 87.819366 1617.550049 92.550537 7443.72998 105.033508 1830.530029 109.337387 1672.709961 112.087112 3030.02002 114.066254 1978.819946 132.076202 2569.790039 132.845749 1635.079956 134.068649 3837.550049 137.058807 2156.070068 137.06839 28777.390625 138.052429 2899.629883 151.095184 19495.029297 153.111008 1881.27002 162.062866 1956.719971 179.090042 55265.460938 180.073914 6861.689941 184.036514 5347.25 197.100906 11142.110352 201.063644 7498.959961 202.04718 31154.470703 227.084793 3651.459961 280.106903 3135.300049 292.861053 1824.660034 297.132751 3761.719971 298.115448 370698.65625 299.099518 60166.859375 314.156769 2068.580078 316.126038 4216.689941 340.137207 123476.960938 341.121399 20130.919922 354.292633 1885.969971 358.147736 73550.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016290664 PEPMASS=317.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-histidine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CNC(=O)c1ccccc1)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H16N4O4/c20-13(8-17-14(21)10-4-2-1-3-5-10)19-12(15(22)23)6-11-7-16-9-18-11/h1-5,7,9,12H,6,8H2,(H,16,18)(H,17,21)(H,19,20)(H,22,23)/t12-/m0/s1 INCHIAUX=ZJTVIMUHNBCZBP-LBPRGKRZSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290664 SCANS=9767 51.36924 21684.320312 53.039421 77164.992188 54.03492 42272.019531 56.050201 53076.140625 59.64362 26264.869141 68.050201 36422.621094 77.039284 127762.9375 79.443672 27980.009766 81.044922 133676.90625 82.052917 216365.140625 83.060913 1240925.375 88.677757 25888.849609 92.552116 92573.59375 93.040443 28651.050781 93.045158 1305234.75 94.053017 48702.179688 95.043427 53363.78125 95.049629 861243.375 95.060722 1614025.125 105.033783 16088897.0 105.042778 87059.289062 105.045273 260799.84375 105.048187 81411.546875 107.059959 28027.619141 109.517502 32792.230469 110.046898 68496.429688 110.051224 77544.578125 110.055794 314096.5 110.058899 251759.921875 110.071503 41235604.0 110.08403 226801.09375 110.087334 277470.8125 110.091713 103638.09375 110.104973 47882.269531 111.055443 107471.921875 112.087273 172180.828125 116.049309 78156.21875 121.039627 60748.128906 122.062241 44114.5 122.071259 1229072.75 134.060043 2095878.375 134.070877 242616.21875 138.065826 161115.25 139.050095 81246.171875 144.044128 40306.871094 150.065781 343738.9375 152.070602 48731.75 152.081268 31860.359375 156.050079 216715.203125 156.055878 203948.375 156.076553 34427608.0 160.335526 31999.980469 161.070572 479443.46875 162.04425 37217.371094 162.054672 1905452.625 162.068726 44198.789062 166.060471 135201.8125 167.092514 848643.875 178.060837 690569.375 195.087448 756037.0625 210.234818 30913.769531 237.113693 47288.078125 255.123489 293598.96875 271.118225 187879.328125 299.113312 620408.3125 317.123779 2937311.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290667 PEPMASS=343.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-tyrosine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CNC(=O)c1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H18N2O5/c21-14-8-6-12(7-9-14)10-15(18(24)25)20-16(22)11-19-17(23)13-4-2-1-3-5-13/h1-9,15,21H,10-11H2,(H,19,23)(H,20,22)(H,24,25)/t15-/m0/s1 INCHIAUX=UIAXBOGGEQGPSI-HNNXBMFYSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290667 SCANS=9768 50.016102 17335.880859 51.024029 37791.050781 53.039429 51217.320312 55.0187 11754.089844 55.34795 6026.589844 63.023899 9896.879883 63.806919 6800.22998 65.039574 15893.379883 77.038849 129987.023438 80.400436 7245.359863 80.748398 6497.200195 81.033699 11754.719727 84.04512 7549.939941 89.677628 7657.029785 90.344437 7706.910156 90.404518 7675.759766 91.054657 1017482.4375 92.547707 13355.459961 92.553123 12494.330078 93.070396 12613.790039 94.041458 7488.75 95.049553 1103094.5 103.054283 40152.101562 104.04995 7084.310059 104.517288 7776.279785 105.006554 19118.970703 105.010712 16463.230469 105.014893 38729.511719 105.019028 112729.109375 105.022034 69565.367188 105.033783 16023369.0 105.043579 83797.40625 105.045227 236934.84375 105.048424 81752.960938 105.056648 13438.469727 105.064941 12788.889648 107.049316 166341.28125 109.065063 53531.5 118.065239 93240.179688 119.049232 2218527.0 121.064781 81459.398438 123.044083 2595347.0 123.062714 19456.050781 130.065506 9210.919922 133.065567 10016.230469 134.059921 2864370.5 134.08075 16963.650391 136.035278 15316.620117 136.047592 30241.929688 136.053787 88195.8125 136.058578 42556.140625 136.075531 12958356.0 136.092712 85739.921875 136.097168 85936.992188 136.103516 34810.949219 137.059662 28289.310547 138.994339 25444.630859 146.059509 20322.919922 147.043793 1300411.875 148.075562 109270.390625 152.070297 143490.5625 152.865646 10794.299805 162.026398 26042.820312 162.033142 12569.320312 162.054672 3481374.5 162.082596 22683.240234 165.025299 41730.289062 165.031937 29193.380859 165.054382 6999337.5 165.083359 46009.359375 176.070801 19667.380859 178.12291 11037.969727 182.047287 41314.46875 182.054977 23808.849609 182.080917 5897073.0 182.114395 40592.621094 193.096878 287566.9375 263.954163 7898.600098 279.112457 28397.230469 358.114136 7431.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016290669 PEPMASS=294.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CC(=O)NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H15N3O5/c14-9(13(20)21)6-10(17)16-11(18)7-15-12(19)8-4-2-1-3-5-8/h1-5,9H,6-7,14H2,(H,15,19)(H,20,21)(H,16,17,18)/t9-/m0/s1 INCHIAUX=TUZDFNGMZGMZJO-VIFPVBQESA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290669 SCANS=9769 51.02396 49678.890625 53.03941 87265.273438 67.678757 27259.859375 70.029419 119269.03125 72.29261 31072.359375 74.02433 1556922.625 77.038918 256802.078125 80.304207 31772.119141 85.931969 29560.039062 86.0242 84579.273438 87.055817 4361718.0 88.039864 855488.6875 92.550728 218174.203125 95.049606 1590913.0 95.054222 26262.240234 98.024307 69644.8125 105.010803 51539.539062 105.019096 234969.109375 105.022003 147309.359375 105.033783 30394766.0 105.04361 169851.203125 105.045242 476355.125 105.048378 152328.0625 114.018021 36997.679688 115.050346 72653.859375 116.0261 62503.789062 116.034431 1346518.625 118.06591 42027.578125 127.05043 320052.375 133.060684 17293968.0 133.081161 86231.46875 134.059891 5040798.0 138.018082 43863.398438 152.070328 143672.203125 155.045029 154427.265625 156.028931 80414.15625 161.070831 55880.148438 162.054642 6851857.0 172.071198 68719.78125 178.085785 64737.921875 221.633118 35022.609375 259.070068 83642.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016290671 PEPMASS=316.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CC(=O)NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H15N3O5/c14-9(13(20)21)6-10(17)16-11(18)7-15-12(19)8-4-2-1-3-5-8/h1-5,9H,6-7,14H2,(H,15,19)(H,20,21)(H,16,17,18)/t9-/m0/s1 INCHIAUX=TUZDFNGMZGMZJO-VIFPVBQESA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290671 SCANS=9770 57.082531 1752.310059 58.225071 1912.579956 70.065712 9459.200195 71.357033 2512.189941 72.081268 7292.080078 74.764954 2448.97998 84.081253 4806.779785 85.036987 2052.530029 87.044487 5637.02002 91.81855 2039.780029 92.551323 4378.299805 94.938049 2024.689941 105.033752 7675.549805 106.036667 3095.689941 109.037567 15696.160156 109.627769 2140.98999 110.0214 3653.429932 110.071114 2435.530029 129.101974 10629.400391 137.196564 2329.719971 138.015945 33850.121094 142.086014 4500.600098 155.042389 405071.53125 155.080566 4188.359863 156.07637 4912.740234 166.057678 2930.969971 184.036636 11458.980469 187.669724 2436.77002 201.063156 10605.490234 202.047089 195350.75 211.083191 18479.390625 227.078522 385926.40625 254.088486 2890.790039 255.074905 10701.459961 270.144684 2686.47998 298.992126 6690.080078 299.063049 770507.0625 316.013062 3216.01001 316.089569 375602.0 316.167145 10224.80957 END IONS BEGIN IONS TITLE=CCMSLIB00016290673 PEPMASS=277.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-proline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(NCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1 INCHI=InChI=1S/C14H16N2O4/c17-12(16-8-4-7-11(16)14(19)20)9-15-13(18)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,18)(H,19,20)/t11-/m0/s1 INCHIAUX=FEBCQMNBFSZJJL-NSHDSACASA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290673 SCANS=9771 51.023891 126083.328125 53.039471 302510.75 61.38213 101359.601562 66.800377 99755.367188 70.057907 144179.390625 70.065842 30883374.0 70.068779 584217.625 77.038986 651094.25 78.098602 109215.8125 82.704521 112727.0625 92.551727 840224.5625 95.049507 4213146.5 95.393822 121349.460938 98.060493 285768.5 100.075577 132672.9375 100.59021 119657.898438 104.088074 140565.5 105.019096 570451.3125 105.021973 405263.71875 105.033768 84273296.0 105.042732 424086.28125 105.045197 1378254.75 105.048424 484351.5 105.052513 207058.375 105.549606 119009.40625 106.995987 123677.101562 116.049026 155491.984375 116.07074 118315080.0 116.08773 861245.0625 127.086418 301676.84375 128.070511 527183.5625 134.05986 15573357.0 136.955902 139819.8125 152.070389 531555.875 156.065216 1367700.125 162.054657 18788682.0 196.119125 127104.601562 259.107513 738276.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290675 PEPMASS=299.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-proline (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(NCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1 INCHI=InChI=1S/C14H16N2O4/c17-12(16-8-4-7-11(16)14(19)20)9-15-13(18)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,18)(H,19,20)/t11-/m0/s1 INCHIAUX=FEBCQMNBFSZJJL-NSHDSACASA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290675 SCANS=9772 50.511139 9505.879883 55.077831 9469.950195 60.870239 14937.839844 61.59473 8113.040039 66.773399 9378.839844 69.846527 9133.339844 70.065613 28043.769531 74.773949 12788.5 85.184959 9231.44043 92.552078 37486.859375 99.928833 8756.44043 105.033836 25963.240234 115.908722 10109.169922 118.01136 10100.360352 128.331863 11047.780273 130.064987 28841.910156 134.018051 10431.719727 138.052338 253267.703125 161.719193 11808.160156 169.455307 11556.450195 177.062714 22921.289062 184.03653 47254.320312 202.008179 15119.879883 202.047119 3552361.75 220.05809 24312.320312 241.198822 11398.730469 271.104797 13461.839844 299.030792 30658.519531 299.099579 5060979.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290677 PEPMASS=267.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-serine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CNC(=O)c1ccccc1)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H14N2O5/c15-7-9(12(18)19)14-10(16)6-13-11(17)8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,13,17)(H,14,16)(H,18,19)/t9-/m0/s1 INCHIAUX=RLEUQSUAHHASCB-VIFPVBQESA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290677 SCANS=9773 50.016048 61328.109375 51.024029 82036.242188 53.039391 156323.40625 53.986778 31262.990234 60.045189 1393655.75 68.649277 29173.449219 69.045471 79259.0625 70.029427 61782.21875 77.039047 393068.71875 81.916817 28437.890625 82.574432 36774.289062 86.440132 40672.210938 88.039772 752970.125 92.549477 97980.828125 92.55442 29773.990234 95.049538 2289051.25 99.055519 121812.523438 100.039291 52751.769531 104.025101 34206.398438 104.049843 74381.890625 105.006508 52610.289062 105.014931 111399.421875 105.019043 363605.125 105.022041 290472.90625 105.033752 50611076.0 105.045227 716165.0 105.048393 283427.5625 105.052696 118571.507812 105.155128 31503.730469 106.050049 5505469.5 108.577271 29640.160156 116.034508 175053.875 117.065788 147221.03125 129.246841 35184.011719 131.788788 32076.949219 134.05986 8190834.0 134.080902 49576.710938 145.060425 298948.21875 150.266266 36940.46875 152.070786 291104.1875 162.054626 11033178.0 162.081757 49635.429688 179.913818 35967.320312 180.065109 42271.988281 203.081055 303525.1875 221.09256 66660.34375 231.075912 2114520.0 249.08638 7474180.5 256.300568 35254.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016290679 PEPMASS=289.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-serine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CNC(=O)c1ccccc1)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H14N2O5/c15-7-9(12(18)19)14-10(16)6-13-11(17)8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,13,17)(H,14,16)(H,18,19)/t9-/m0/s1 INCHIAUX=RLEUQSUAHHASCB-VIFPVBQESA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290679 SCANS=9774 55.095821 1967.630005 55.69154 2268.560059 59.929611 2196.22998 70.063988 2088.709961 86.096786 2359.100098 89.072861 2273.419922 89.733292 2228.01001 92.550278 4781.490234 110.021393 17168.570312 113.017967 2469.560059 120.735252 2705.780029 125.834419 2239.97998 128.031723 229153.609375 128.039398 2778.52002 184.037277 18640.669922 202.047089 215141.203125 202.062057 4631.930176 227.07869 6042.569824 230.099228 3826.76001 259.0672 3810.840088 271.068298 81389.039062 289.078705 490045.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016290681 PEPMASS=251.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-alanine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O4/c1-8(12(17)18)14-10(15)7-13-11(16)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t8-/m0/s1 INCHIAUX=YYHZFVFQNUEPJR-QMMMGPOBSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290681 SCANS=9775 50.016239 61018.300781 51.021461 26072.929688 51.024059 130908.617188 53.00317 19067.859375 53.03941 182534.65625 55.018509 12946.330078 63.023899 12578.0 72.044983 113353.796875 74.016357 14240.75 76.031349 37373.019531 77.038948 568666.375 81.033958 55388.269531 90.055412 3053238.25 91.054588 38862.480469 92.547684 58867.601562 92.554199 38814.558594 95.049522 3037548.75 101.071251 497361.125 101.077843 25506.060547 102.055351 55077.140625 104.025627 17367.640625 104.049667 35627.300781 104.518692 22083.849609 105.00354 40358.75 105.005852 52645.910156 105.01062 80961.851562 105.014801 120105.34375 105.019073 483391.65625 105.022438 392751.5 105.033737 64790508.0 105.042099 309539.40625 105.045258 747079.4375 105.048538 295061.15625 105.052834 178653.546875 105.056992 62025.410156 105.06076 43285.929688 105.065964 21655.949219 105.068817 27989.759766 105.552803 31251.070312 118.065498 92232.242188 122.059677 21763.210938 129.065643 135623.5 130.049744 160022.234375 134.026459 26178.140625 134.038605 108574.148438 134.04361 79090.90625 134.059891 14606830.0 134.081192 81620.09375 134.087387 38642.621094 144.04393 16191.679688 152.070435 305513.53125 162.002441 23718.470703 162.02652 141061.59375 162.032944 110006.09375 162.054657 19179488.0 162.077164 96857.320312 162.08284 116849.453125 162.091202 49575.808594 162.098297 19488.519531 168.2164 13292.709961 178.122345 23372.910156 187.086227 146927.25 190.122131 25461.269531 192.101456 33492.789062 233.091797 146311.015625 234.074005 15658.969727 251.102112 28671.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016290683 PEPMASS=273.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hippuric acid_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O4/c1-8(12(17)18)14-10(15)7-13-11(16)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t8-/m0/s1 INCHIAUX=YYHZFVFQNUEPJR-QMMMGPOBSA-N PUBMED=Hippuric_Acid_Amino_Acid.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290683 SCANS=9776 63.391689 4173.390137 68.270149 4869.560059 76.810417 4481.339844 77.74044 3683.439941 80.636993 3586.030029 82.560204 4183.220215 84.134033 3945.850098 92.552147 15265.19043 110.778717 4660.72998 112.037163 93248.460938 146.5448 4463.22998 151.757736 4171.439941 170.983429 5115.169922 183.052505 7805.209961 184.036621 17264.119141 193.881729 5561.870117 202.047104 805834.0 227.082687 7602.450195 228.087326 24442.130859 255.073334 10803.549805 255.134644 8667.709961 273.083801 1239375.75 273.144196 28594.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016290685 PEPMASS=279.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(NCCC[C@H](N)C(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C13H18N4O3/c14-10(12(19)20)7-4-8-16-13(15)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,14H2,(H,19,20)(H3,15,16,17,18)/t10-/m0/s1 INCHIAUX=FUZCSKQSDRETMI-JTQLQIEISA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290685 SCANS=9777 51.023769 432709.8125 53.039379 860247.6875 55.055012 458140.96875 60.056381 1505224.0 60.175812 344745.875 64.264862 321372.78125 64.770493 329020.90625 69.784851 457694.46875 70.065842 34921784.0 70.069077 506296.625 71.04982 4093775.75 72.081459 6811711.0 75.65667 352624.1875 77.03904 1837067.125 77.320557 307161.84375 78.001137 304430.25 78.949883 335080.78125 79.05481 768790.0625 85.406311 331155.59375 92.54789 576364.5 92.55265 584098.9375 95.049561 10093695.0 95.060387 2599171.0 97.076378 4826056.0 98.060379 1580311.0 100.880417 427010.21875 104.049782 3555344.25 105.033783 253126560.0 105.045227 3956915.25 105.048233 1468878.625 112.087097 22978266.0 113.071136 14514073.0 114.005814 328687.6875 114.05513 1388522.75 114.102737 6312576.0 115.086853 6562423.0 116.070633 3139682.0 122.060043 20114384.0 122.069031 773195.4375 130.097397 5517575.0 134.060242 2672478.25 138.064743 374000.03125 140.081253 554499.875 141.065704 1433691.75 142.695969 360333.40625 157.108398 1759750.875 158.093231 450323.4375 159.076141 9095208.0 173.106888 7757604.5 174.091171 9316063.0 175.122665 4263477.5 176.106796 18505518.0 176.119247 336599.9375 192.085892 425933.625 192.101501 2373958.75 201.101883 16146697.0 202.085693 1191205.875 216.112686 6328869.5 217.096237 875846.875 218.128326 1467512.5 219.112366 52355772.0 219.270294 457829.46875 220.096405 73629392.0 233.138855 557689.125 237.122269 1641761.75 244.107147 1840929.25 245.091064 1349351.875 261.134155 5052414.0 262.118195 53746600.0 262.140442 699738.125 279.144562 194330320.0 279.20874 1514973.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290687 PEPMASS=301.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(NCCC[C@H](N)C(=O)O)NC(=O)c1ccccc1 INCHI=InChI=1S/C13H18N4O3/c14-10(12(19)20)7-4-8-16-13(15)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,14H2,(H,19,20)(H3,15,16,17,18)/t10-/m0/s1 INCHIAUX=FUZCSKQSDRETMI-JTQLQIEISA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290687 SCANS=9778 59.179619 1372.920044 70.065659 4649.640137 83.948914 1279.030029 84.752968 1569.439941 92.04763 2100.340088 92.550232 10859.490234 112.087387 2332.51001 130.755096 1731.410034 134.068848 10321.089844 134.077591 1602.130005 135.052063 2687.060059 137.068359 29951.339844 139.734634 1555.109985 151.095184 17047.019531 157.108582 2155.25 162.063293 8529.679688 179.07428 3306.149902 179.090027 69715.546875 180.07338 3009.0 207.782883 1639.209961 240.110123 4187.689941 241.044205 2798.649902 241.094131 469343.5625 242.059143 965.080017 242.078049 55849.800781 257.136963 5825.569824 259.104553 20369.220703 283.115845 241113.765625 284.066956 3631.26001 284.099823 130194.8125 286.785522 1781.459961 292.289795 1577.73999 301.126282 272489.78125 323.582031 1741.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016290690 PEPMASS=270.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-phenylalanine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1 INCHI=InChI=1S/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=NPKISZUVEBESJI-AWEZNQCLSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290690 SCANS=9779 50.014019 23970.320312 50.01627 60621.039062 51.024021 87334.15625 53.003208 12371.980469 53.039452 261518.625 55.018681 17221.689453 63.023819 11547.019531 76.031158 16750.130859 77.03904 509025.8125 77.043472 24706.880859 81.034058 48283.230469 91.054771 46959.710938 92.549301 44327.300781 93.070198 89536.34375 95.033127 18374.300781 95.049553 3947063.5 103.054527 365190.21875 104.026329 15701.25 104.516357 74437.398438 105.002411 47458.328125 105.00618 16910.730469 105.010681 59491.25 105.014931 133579.421875 105.019234 325274.0 105.022346 308129.875 105.028481 968704.125 105.033783 47537100.0 105.045189 868024.9375 105.048286 172772.625 105.057114 42218.960938 105.061012 56800.769531 105.555069 74045.203125 118.065048 23296.689453 119.448639 14454.620117 120.043068 14789.959961 120.058159 30579.199219 120.063187 91099.546875 120.080856 12266233.0 120.718231 14512.19043 131.049667 24856.039062 149.05925 21941.320312 178.122635 13568.469727 181.100983 18772.789062 224.106552 3394327.5 247.992142 13360.280273 252.102173 62511.820312 270.111542 123351.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016290692 PEPMASS=251.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O4/c13-10(15)7-6-9(12(17)18)14-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,16)(H,17,18)/t9-/m0/s1 INCHIAUX=WSDWRFQYFHCSDA-VIFPVBQESA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290692 SCANS=9780 50.015999 177397.640625 51.023918 339998.875 53.003189 122029.296875 53.03941 860684.5 56.050301 297149.90625 61.529709 130188.117188 63.551392 126454.296875 77.039093 2161383.5 79.054779 1056168.625 81.033859 178983.234375 83.053558 204257.453125 83.060944 11326074.0 84.04493 16060701.0 85.028763 293806.1875 92.549713 918093.375 95.040581 198354.3125 95.049568 12476296.0 95.056 124291.648438 101.071243 6121374.0 102.055313 355130.3125 105.010757 251713.828125 105.014961 508668.3125 105.019112 1516464.875 105.022163 1497179.5 105.033783 210839008.0 105.043617 1268666.5 105.045258 3252512.25 105.048363 1002416.3125 105.060944 202344.296875 122.060066 43976568.0 129.065796 27825210.0 130.049728 3638556.75 169.387573 145863.1875 188.070358 322309.6875 205.096848 2239415.25 206.080536 583450.375 233.09169 2541182.25 234.075302 3418901.0 235.059616 154673.84375 251.101776 1520551.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290694 PEPMASS=273.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-glutamine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O4/c13-10(15)7-6-9(12(17)18)14-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,16)(H,17,18)/t9-/m0/s1 INCHIAUX=WSDWRFQYFHCSDA-VIFPVBQESA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290694 SCANS=9781 55.749039 11148.480469 71.802643 10910.389648 72.556992 11472.429688 77.900307 11926.950195 81.226997 12707.780273 81.404984 12613.570312 92.548012 13329.169922 92.553009 15500.730469 123.052971 278714.15625 124.03688 34934.761719 151.047531 24683.150391 152.031631 28615.960938 227.079056 16216.469727 228.062866 47701.570312 255.073547 63131.761719 256.057465 772576.0625 256.084625 23680.589844 273.084045 3236381.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290695 PEPMASS=220.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-proline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1 INCHI=InChI=1S/C12H13NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h1-3,5-6,10H,4,7-8H2,(H,15,16)/t10-/m0/s1 INCHIAUX=RQYKQWFHJOBBAO-JTQLQIEISA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290695 SCANS=9782 50.016029 280215.375 51.023991 631944.8125 53.03944 2461897.5 70.065804 39390476.0 70.068764 719817.5625 77.038986 4643225.0 81.033737 311578.65625 92.550919 1286636.5 95.049507 29690080.0 104.025284 248622.921875 104.51236 731611.625 104.519913 432018.3125 105.006622 353569.09375 105.010696 444588.90625 105.014923 1158084.125 105.018997 3307690.5 105.022057 2839339.75 105.03373 471116736.0 105.045174 8274977.5 105.048248 2437942.25 105.052849 902219.9375 105.056641 493094.3125 105.060661 435198.75 105.559029 806720.75 106.041634 252050.984375 114.054443 272724.46875 119.778442 225090.609375 174.090988 49747348.0 178.120132 249258.703125 201.331879 236927.609375 202.085449 2231934.0 220.096329 26514144.0 236.949448 224130.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290697 PEPMASS=220.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-proline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1 INCHI=InChI=1S/C12H13NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h1-3,5-6,10H,4,7-8H2,(H,15,16)/t10-/m0/s1 INCHIAUX=RQYKQWFHJOBBAO-JTQLQIEISA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:3840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290697 SCANS=9783 50.619591 1084.47998 50.622429 1000.22998 50.96059 934.099976 57.01181 1043.369995 57.499451 1090.719971 63.070042 1106.219971 70.065826 15277.160156 77.039169 1567.300049 79.586449 1247.76001 84.044617 2856.01001 86.055763 1205.280029 92.54895 2010.189941 95.04953 12068.370117 102.714279 1199.400024 105.033752 184976.578125 105.04142 2319.75 105.045197 4288.410156 105.070251 3281.090088 120.081543 1500.079956 128.070602 1513.98999 132.044144 5020.930176 132.521225 1368.599976 132.764069 1450.890015 140.54657 1198.089966 172.75824 1309.449951 174.090851 19600.060547 178.049438 29874.140625 192.065598 2651.639893 196.932434 1264.079956 206.044327 7863.790039 220.060013 15024.599609 220.095871 13508.580078 220.168976 2638.320068 230.631836 1239.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016290699 PEPMASS=242.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1 INCHI=InChI=1S/C12H13NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h1-3,5-6,10H,4,7-8H2,(H,15,16)/t10-/m0/s1 INCHIAUX=RQYKQWFHJOBBAO-JTQLQIEISA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290699 SCANS=9784 50.54771 2978.370117 52.607159 2763.75 57.256031 3020.399902 60.519218 4934.330078 70.06588 4953.100098 84.682381 2807.76001 86.279793 2834.590088 92.047501 41764.640625 92.551819 31730.900391 105.034027 4660.5 118.049728 11372.370117 128.822433 3234.110107 145.025803 70464.21875 158.810684 3425.73999 163.03624 3165.149902 163.074982 4633.75 240.26004 3464.800049 242.026428 12673.410156 242.038498 9677.870117 242.07814 2002125.25 242.128738 13003.259766 243.897797 4249.370117 243.919128 4845.899902 260.08905 10609.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016290701 PEPMASS=251.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-lysine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCCNC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c14-11(13(17)18)8-4-5-9-15-12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)(H,17,18)/t11-/m0/s1 INCHIAUX=KODLJWKGAKBGOB-NSHDSACASA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290701 SCANS=9785 52.862591 1222.97998 64.494537 1021.919983 69.210953 1095.319946 84.07682 2196.26001 84.081337 20097.980469 92.54715 3064.889893 92.553528 5195.709961 95.049553 7667.120117 104.049423 2301.25 105.026573 3321.469971 105.033783 120408.070312 105.039391 1774.530029 105.041161 2668.01001 107.757751 1400.349976 112.075867 4003.570068 114.785721 1268.849976 118.085617 1330.569946 122.059731 1704.380005 173.478714 1279.189941 188.106812 14479.570312 205.268646 1221.219971 215.11763 24229.529297 233.128342 12485.55957 234.112686 2830.679932 251.138474 24061.960938 257.401642 1280.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016290703 PEPMASS=309.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-tryptophan (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H16N2O3/c21-17(12-6-2-1-3-7-12)20-16(18(22)23)10-13-11-19-15-9-5-4-8-14(13)15/h1-9,11,16,19H,10H2,(H,20,21)(H,22,23)/t16-/m0/s1 INCHIAUX=WPBCXLCJWLNDPV-INIZCTEOSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290703 SCANS=9786 50.016171 23464.070312 50.511261 10760.900391 51.021992 8834.629883 51.02401 41125.558594 51.129169 10646.509766 53.03949 147997.203125 56.85799 10420.459961 64.425903 10417.849609 64.619408 9254.990234 65.778488 10251.129883 71.111679 10587.759766 76.031013 10732.019531 77.039017 207965.734375 81.034027 31308.140625 92.547142 53768.761719 92.553726 73757.171875 95.049583 2125053.75 96.781662 14214.660156 103.054024 13224.209961 104.515572 42349.949219 105.002327 18765.650391 105.010582 24245.429688 105.01487 49127.449219 105.019073 161651.140625 105.022072 115083.46875 105.033813 23143794.0 105.045158 560859.4375 105.056747 28476.849609 105.060867 21307.089844 105.069267 15631.669922 105.55587 39828.660156 115.05442 206066.984375 116.049263 17410.169922 117.057167 130746.726562 117.069969 24419.029297 118.056877 14292.519531 118.065323 337288.1875 122.059959 126690.148438 129.649719 12192.070312 130.065079 3594909.75 132.080704 2124475.75 140.049774 15287.049805 142.065002 495664.03125 143.072433 66169.796875 144.080719 183720.5 146.059845 813361.125 158.083984 63669.851562 158.125839 21028.419922 159.091476 8678792.0 159.119247 53261.28125 159.126083 19827.789062 160.0755 606526.25 162.055176 102542.320312 169.075623 16517.289062 170.044891 26113.039062 170.059769 994646.0 170.074875 29043.039062 188.070343 1725481.375 192.064972 48028.511719 211.888657 12897.389648 218.095322 20782.419922 220.11087 32401.679688 220.454163 11260.919922 230.09697 20448.589844 232.076065 14592.900391 234.089661 22869.509766 236.105453 12408.679688 245.106918 226358.40625 246.090881 22860.210938 263.117401 5396770.5 265.191589 15535.519531 273.100555 71876.640625 291.112213 122006.453125 292.096771 106403.046875 295.779175 14347.339844 309.122467 107683.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016290705 PEPMASS=331.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H16N2O3/c21-17(12-6-2-1-3-7-12)20-16(18(22)23)10-13-11-19-15-9-5-4-8-14(13)15/h1-9,11,16,19H,10H2,(H,20,21)(H,22,23)/t16-/m0/s1 INCHIAUX=WPBCXLCJWLNDPV-INIZCTEOSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290705 SCANS=9787 56.120609 7433.040039 69.680351 8558.94043 74.530998 7690.859863 82.775093 14688.070312 92.552948 17271.970703 132.08075 18250.660156 134.90062 8664.0 145.025635 85724.90625 159.09111 48379.089844 161.973663 9918.080078 181.073227 844041.0 182.057388 70755.34375 195.661118 9060.679688 199.083771 27403.990234 200.031845 13532.580078 210.052185 81516.007812 245.106476 11914.990234 267.088745 30024.119141 285.10022 11013.599609 295.580963 10101.429688 331.104462 4613515.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290707 PEPMASS=237.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CC(=O)NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H12N2O4/c12-8(11(16)17)6-9(14)13-10(15)7-4-2-1-3-5-7/h1-5,8H,6,12H2,(H,16,17)(H,13,14,15)/t8-/m0/s1 INCHIAUX=BYGADBNPIOUYNO-QMMMGPOBSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290707 SCANS=9788 50.01606 99594.78125 51.021889 46534.621094 51.024021 185794.5625 53.003269 62037.71875 53.039471 456575.78125 57.325932 44150.011719 69.045593 60814.988281 70.029457 1222330.125 70.993156 48300.160156 73.518288 48049.449219 77.039009 961993.625 79.054871 598301.6875 81.033913 76930.546875 87.055817 6659730.0 88.040176 117101.4375 89.236542 52901.359375 92.551964 125194.007812 95.049568 5945492.5 97.273148 51195.460938 98.024223 245154.375 99.008018 946215.6875 104.049568 300602.0 105.006592 115635.40625 105.014977 333099.3125 105.019173 813304.25 105.022247 735824.75 105.033791 114338408.0 105.043617 706273.625 105.04528 1752401.75 105.048401 510516.34375 105.064972 104508.648438 116.034317 116701.273438 119.799103 70185.1875 122.05085 71959.007812 122.053452 91415.132812 122.060059 5134734.0 136.086472 59384.75 148.075623 361055.0625 160.038971 169364.984375 168.996902 64500.5 174.054504 304177.53125 178.049484 116118.773438 191.08107 919513.375 192.051208 84158.289062 192.065186 6491318.0 202.049698 439316.1875 219.075851 169195.359375 220.060013 20212230.0 221.066437 69035.4375 237.086563 422832.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290709 PEPMASS=259.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CC(=O)NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H12N2O4/c12-8(11(16)17)6-9(14)13-10(15)7-4-2-1-3-5-7/h1-5,8H,6,12H2,(H,16,17)(H,13,14,15)/t8-/m0/s1 INCHIAUX=BYGADBNPIOUYNO-QMMMGPOBSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290709 SCANS=9789 51.490101 2299.47998 51.601479 1912.22998 57.623989 2300.149902 61.26569 2252.370117 92.550858 17728.419922 109.037331 10631.049805 110.020927 2460.439941 124.082832 2937.879883 134.887039 2492.149902 137.031967 16987.410156 138.016098 8016.330078 144.041718 6182.0 145.02594 8762.219727 164.671783 2337.75 170.057053 17733.580078 173.248672 2850.639893 185.983734 2310.300049 242.041702 355201.84375 259.068329 496389.34375 260.052582 8033.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016290711 PEPMASS=236.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=POLGZPYHEPOBFG-NSHDSACASA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:3838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290711 SCANS=9790 52.875031 987.929993 77.039001 1531.569946 86.096863 21278.929688 89.496422 1439.319946 92.548439 1753.920044 95.049568 21127.320312 105.019096 1725.75 105.033768 301166.34375 105.045303 6248.72998 190.122299 49209.75 218.117142 1548.72998 236.102097 1381.150024 236.12645 4636.439941 252.644211 1363.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016290713 PEPMASS=236.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=POLGZPYHEPOBFG-NSHDSACASA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290713 SCANS=9791 50.015999 239228.75 51.024052 395969.1875 53.003159 158291.96875 53.039459 1318942.125 70.123863 121761.726562 77.039093 2825186.0 81.034103 238813.84375 86.096962 21393922.0 92.548683 381106.625 92.554024 213488.078125 95.049583 20463280.0 104.515282 381478.375 105.01474 780929.3125 105.019218 1948017.625 105.022324 1767330.5 105.033798 282815840.0 105.04364 1859937.5 105.04528 4646597.0 105.048439 1225130.5 105.061447 368410.0625 105.556099 373654.375 111.738083 136197.03125 122.059669 174998.359375 134.060165 961003.875 140.631302 129633.429688 190.12236 28819158.0 218.117355 1216577.5 236.127396 1512693.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290715 PEPMASS=236.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=POLGZPYHEPOBFG-NSHDSACASA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290715 SCANS=9792 50.014191 142496.921875 50.01614 295452.71875 51.024059 662757.375 53.003189 165735.4375 53.039471 1508818.625 55.75407 114894.40625 56.22525 114416.242188 56.32209 119239.226562 69.070557 1725574.25 76.031464 180391.796875 77.039093 3354915.0 81.033974 299265.71875 86.09697 25440190.0 92.553429 386140.96875 95.049591 20782830.0 104.513702 821077.4375 105.006508 314590.34375 105.015007 764365.625 105.01918 2702347.25 105.02224 1707048.5 105.033821 331564064.0 105.045303 5803263.0 105.048286 1259220.375 105.057213 443012.0 105.065941 280355.125 105.558067 767278.5 122.060097 995996.25 126.828232 138087.0 134.060043 815617.5 188.859192 179237.515625 190.086899 639005.625 190.122391 77902904.0 190.158173 486853.53125 192.017624 145561.640625 212.797409 165049.421875 218.117645 1646080.0 236.127579 1658718.875 END IONS BEGIN IONS TITLE=CCMSLIB00016290717 PEPMASS=237.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)C[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H12N2O4/c12-9(14)6-8(11(16)17)13-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=CNRAIJZCOJXFAK-QMMMGPOBSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290717 SCANS=9793 50.01606 99594.78125 51.021889 46534.621094 51.024021 185794.5625 53.003269 62037.71875 53.039471 456575.78125 57.325932 44150.011719 69.045593 60814.988281 70.029457 1222330.125 70.993156 48300.160156 73.518288 48049.449219 77.039009 961993.625 79.054871 598301.6875 81.033913 76930.546875 87.055817 6659730.0 88.040176 117101.4375 89.236542 52901.359375 92.551964 125194.007812 95.049568 5945492.5 97.273148 51195.460938 98.024223 245154.375 99.008018 946215.6875 104.049568 300602.0 105.006592 115635.40625 105.014977 333099.3125 105.019173 813304.25 105.022247 735824.75 105.033791 114338408.0 105.043617 706273.625 105.04528 1752401.75 105.048401 510516.34375 105.064972 104508.648438 116.034317 116701.273438 119.799103 70185.1875 122.05085 71959.007812 122.053452 91415.132812 122.060059 5134734.0 136.086472 59384.75 148.075623 361055.0625 160.038971 169364.984375 168.996902 64500.5 174.054504 304177.53125 178.049484 116118.773438 191.08107 919513.375 192.051208 84158.289062 192.065186 6491318.0 202.049698 439316.1875 219.075851 169195.359375 220.060013 20212230.0 221.066437 69035.4375 237.086563 422832.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290719 PEPMASS=259.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)C[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H12N2O4/c12-9(14)6-8(11(16)17)13-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=CNRAIJZCOJXFAK-QMMMGPOBSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290719 SCANS=9794 51.490101 2299.47998 51.601479 1912.22998 57.623989 2300.149902 61.26569 2252.370117 92.550858 17728.419922 109.037331 10631.049805 110.020927 2460.439941 124.082832 2937.879883 134.887039 2492.149902 137.031967 16987.410156 138.016098 8016.330078 144.041718 6182.0 145.02594 8762.219727 164.671783 2337.75 170.057053 17733.580078 173.248672 2850.639893 185.983734 2310.300049 242.041702 355201.84375 259.068329 496389.34375 260.052582 8033.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016290721 PEPMASS=279.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)c1ccccc1 INCHI=InChI=1S/C13H18N4O3/c14-10(12(19)20)7-4-8-17(13(15)16)11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,14H2,(H3,15,16)(H,19,20)/t10-/m0/s1 INCHIAUX=YRZDEQWWBMFRED-JTQLQIEISA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290721 SCANS=9795 51.023769 432709.8125 53.039379 860247.6875 55.055012 458140.96875 60.056381 1505224.0 60.175812 344745.875 64.264862 321372.78125 64.770493 329020.90625 69.784851 457694.46875 70.065842 34921784.0 70.069077 506296.625 71.04982 4093775.75 72.081459 6811711.0 75.65667 352624.1875 77.03904 1837067.125 77.320557 307161.84375 78.001137 304430.25 78.949883 335080.78125 79.05481 768790.0625 85.406311 331155.59375 92.54789 576364.5 92.55265 584098.9375 95.049561 10093695.0 95.060387 2599171.0 97.076378 4826056.0 98.060379 1580311.0 100.880417 427010.21875 104.049782 3555344.25 105.033783 253126560.0 105.045227 3956915.25 105.048233 1468878.625 112.087097 22978266.0 113.071136 14514073.0 114.005814 328687.6875 114.05513 1388522.75 114.102737 6312576.0 115.086853 6562423.0 116.070633 3139682.0 122.060043 20114384.0 122.069031 773195.4375 130.097397 5517575.0 134.060242 2672478.25 138.064743 374000.03125 140.081253 554499.875 141.065704 1433691.75 142.695969 360333.40625 157.108398 1759750.875 158.093231 450323.4375 159.076141 9095208.0 173.106888 7757604.5 174.091171 9316063.0 175.122665 4263477.5 176.106796 18505518.0 176.119247 336599.9375 192.085892 425933.625 192.101501 2373958.75 201.101883 16146697.0 202.085693 1191205.875 216.112686 6328869.5 217.096237 875846.875 218.128326 1467512.5 219.112366 52355772.0 219.270294 457829.46875 220.096405 73629392.0 233.138855 557689.125 237.122269 1641761.75 244.107147 1840929.25 245.091064 1349351.875 261.134155 5052414.0 262.118195 53746600.0 262.140442 699738.125 279.144562 194330320.0 279.20874 1514973.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290723 PEPMASS=301.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)c1ccccc1 INCHI=InChI=1S/C13H18N4O3/c14-10(12(19)20)7-4-8-17(13(15)16)11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,14H2,(H3,15,16)(H,19,20)/t10-/m0/s1 INCHIAUX=YRZDEQWWBMFRED-JTQLQIEISA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290723 SCANS=9796 59.179619 1372.920044 70.065659 4649.640137 83.948914 1279.030029 84.752968 1569.439941 92.04763 2100.340088 92.550232 10859.490234 112.087387 2332.51001 130.755096 1731.410034 134.068848 10321.089844 134.077591 1602.130005 135.052063 2687.060059 137.068359 29951.339844 139.734634 1555.109985 151.095184 17047.019531 157.108582 2155.25 162.063293 8529.679688 179.07428 3306.149902 179.090027 69715.546875 180.07338 3009.0 207.782883 1639.209961 240.110123 4187.689941 241.044205 2798.649902 241.094131 469343.5625 242.059143 965.080017 242.078049 55849.800781 257.136963 5825.569824 259.104553 20369.220703 283.115845 241113.765625 284.066956 3631.26001 284.099823 130194.8125 286.785522 1781.459961 292.289795 1577.73999 301.126282 272489.78125 323.582031 1741.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016290725 PEPMASS=236.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)/t9-,11-/m0/s1 INCHIAUX=KCQBCDKSKWGCEK-ONGXEEELSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:3838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290725 SCANS=9797 52.875031 987.929993 77.039001 1531.569946 86.096863 21278.929688 89.496422 1439.319946 92.548439 1753.920044 95.049568 21127.320312 105.019096 1725.75 105.033768 301166.34375 105.045303 6248.72998 190.122299 49209.75 218.117142 1548.72998 236.102097 1381.150024 236.12645 4636.439941 252.644211 1363.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016290727 PEPMASS=236.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)/t9-,11-/m0/s1 INCHIAUX=KCQBCDKSKWGCEK-ONGXEEELSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290727 SCANS=9798 50.015999 239228.75 51.024052 395969.1875 53.003159 158291.96875 53.039459 1318942.125 70.123863 121761.726562 77.039093 2825186.0 81.034103 238813.84375 86.096962 21393922.0 92.548683 381106.625 92.554024 213488.078125 95.049583 20463280.0 104.515282 381478.375 105.01474 780929.3125 105.019218 1948017.625 105.022324 1767330.5 105.033798 282815840.0 105.04364 1859937.5 105.04528 4646597.0 105.048439 1225130.5 105.061447 368410.0625 105.556099 373654.375 111.738083 136197.03125 122.059669 174998.359375 134.060165 961003.875 140.631302 129633.429688 190.12236 28819158.0 218.117355 1216577.5 236.127396 1512693.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290729 PEPMASS=236.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)/t9-,11-/m0/s1 INCHIAUX=KCQBCDKSKWGCEK-ONGXEEELSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290729 SCANS=9799 50.014191 142496.921875 50.01614 295452.71875 51.024059 662757.375 53.003189 165735.4375 53.039471 1508818.625 55.75407 114894.40625 56.22525 114416.242188 56.32209 119239.226562 69.070557 1725574.25 76.031464 180391.796875 77.039093 3354915.0 81.033974 299265.71875 86.09697 25440190.0 92.553429 386140.96875 95.049591 20782830.0 104.513702 821077.4375 105.006508 314590.34375 105.015007 764365.625 105.01918 2702347.25 105.02224 1707048.5 105.033821 331564064.0 105.045303 5803263.0 105.048286 1259220.375 105.057213 443012.0 105.065941 280355.125 105.558067 767278.5 122.060097 995996.25 126.828232 138087.0 134.060043 815617.5 188.859192 179237.515625 190.086899 639005.625 190.122391 77902904.0 190.158173 486853.53125 192.017624 145561.640625 212.797409 165049.421875 218.117645 1646080.0 236.127579 1658718.875 END IONS BEGIN IONS TITLE=CCMSLIB00016290731 PEPMASS=254.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-methionine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=PPFRJEXUPZWQPI-JTQLQIEISA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290731 SCANS=9800 50.01606 168372.328125 51.021919 104778.890625 51.024052 401822.15625 53.003101 149255.8125 53.03941 1301589.0 54.55798 99076.84375 56.050331 4656647.0 56.053181 141653.46875 61.011459 3554843.75 77.039017 2699909.75 80.253143 128564.078125 81.034081 186590.4375 91.516167 109759.46875 92.548637 210819.8125 95.049553 17150588.0 104.053223 18715024.0 104.060547 271754.5625 104.513809 478700.875 105.006462 214252.359375 105.014954 553899.625 105.019012 1649172.0 105.022179 1011804.875 105.033783 223010944.0 105.04525 4491097.5 105.048058 1157362.25 105.056763 237819.953125 105.557587 392045.9375 118.065918 115522.90625 130.065048 2039448.625 133.031876 144805.578125 160.075424 35185444.0 206.040924 189842.84375 206.080826 27702840.0 208.058517 248765.6875 208.078705 7722399.5 236.072998 774346.375 254.084305 690309.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016290734 PEPMASS=224.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-threonine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(13)9(11(15)16)12-10(14)8-5-3-2-4-6-8/h2-7,9,13H,1H3,(H,12,14)(H,15,16)/t7-,9+/m1/s1 INCHIAUX=IOQIWWTVXOPYQR-APPZFPTMSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290734 SCANS=9801 50.016151 93069.023438 51.021912 56520.96875 51.02404 184189.953125 53.03944 538240.9375 56.050331 2220282.5 56.053188 80383.257812 57.034229 56938.691406 61.41634 36242.609375 73.535591 41128.710938 74.060707 4137855.75 74.063927 76245.46875 76.031189 52942.058594 76.269363 51643.25 77.039078 1120518.5 80.140663 53602.039062 81.033897 82750.882812 84.044983 452441.59375 92.54837 256144.265625 92.554604 81940.398438 95.049568 7931594.5 102.055313 11969497.0 105.014923 241862.359375 105.019043 742607.875 105.022041 551667.6875 105.033791 108829128.0 105.045158 2260937.75 105.048187 565081.875 105.056732 121298.507812 111.827278 54076.128906 132.081238 253518.296875 138.545181 46365.550781 147.767883 52019.539062 159.139297 51794.050781 160.075333 1476449.0 162.054688 109202.078125 178.085968 3231834.5 188.070053 440958.625 206.060883 87343.203125 206.080795 3012348.25 206.095901 49576.480469 206.100876 68106.132812 207.064728 116770.59375 224.091461 1432066.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290736 PEPMASS=210.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-serine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](CO)C(=O)O)c1ccccc1 INCHI=InChI=1S/C10H11NO4/c12-6-8(10(14)15)11-9(13)7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,11,13)(H,14,15)/t8-/m0/s1 INCHIAUX=MWCDMTCWMZHVAQ-QMMMGPOBSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290736 SCANS=9802 50.01593 29255.189453 51.023979 48166.921875 53.039459 155788.03125 54.029072 10626.570312 60.042198 26496.939453 60.045231 579020.6875 70.029449 31594.970703 77.03904 237697.734375 77.042999 18110.25 81.033981 30794.470703 88.039803 1410165.25 91.054779 110370.992188 92.551277 41766.730469 95.049553 2217189.0 105.010674 31808.380859 105.0149 61823.179688 105.019058 245749.53125 105.022011 156949.28125 105.033783 30990988.0 105.045212 599141.1875 105.04821 149488.796875 105.052834 77616.9375 105.056633 33427.640625 105.061432 31274.789062 118.065331 171190.625 146.059845 368574.375 156.558609 15545.230469 164.056198 24393.019531 164.070358 584142.375 164.081451 17007.699219 192.065155 736745.125 193.049072 244325.328125 210.075806 562363.375 END IONS BEGIN IONS TITLE=CCMSLIB00016290738 PEPMASS=251.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCC(=O)NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O4/c13-9(12(17)18)6-7-10(15)14-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7,13H2,(H,17,18)(H,14,15,16)/t9-/m0/s1 INCHIAUX=WXIDPIJRQJPKJK-VIFPVBQESA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290738 SCANS=9803 50.015999 177397.640625 51.023918 339998.875 53.003189 122029.296875 53.03941 860684.5 56.050301 297149.90625 61.529709 130188.117188 63.551392 126454.296875 77.039093 2161383.5 79.054779 1056168.625 81.033859 178983.234375 83.053558 204257.453125 83.060944 11326074.0 84.04493 16060701.0 85.028763 293806.1875 92.549713 918093.375 95.040581 198354.3125 95.049568 12476296.0 95.056 124291.648438 101.071243 6121374.0 102.055313 355130.3125 105.010757 251713.828125 105.014961 508668.3125 105.019112 1516464.875 105.022163 1497179.5 105.033783 210839008.0 105.043617 1268666.5 105.045258 3252512.25 105.048363 1002416.3125 105.060944 202344.296875 122.060066 43976568.0 129.065796 27825210.0 130.049728 3638556.75 169.387573 145863.1875 188.070358 322309.6875 205.096848 2239415.25 206.080536 583450.375 233.09169 2541182.25 234.075302 3418901.0 235.059616 154673.84375 251.101776 1520551.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290740 PEPMASS=273.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-glutamine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCC(=O)NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O4/c13-9(12(17)18)6-7-10(15)14-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7,13H2,(H,17,18)(H,14,15,16)/t9-/m0/s1 INCHIAUX=WXIDPIJRQJPKJK-VIFPVBQESA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290740 SCANS=9804 55.749039 11148.480469 71.802643 10910.389648 72.556992 11472.429688 77.900307 11926.950195 81.226997 12707.780273 81.404984 12613.570312 92.548012 13329.169922 92.553009 15500.730469 123.052971 278714.15625 124.03688 34934.761719 151.047531 24683.150391 152.031631 28615.960938 227.079056 16216.469727 228.062866 47701.570312 255.073547 63131.761719 256.057465 772576.0625 256.084625 23680.589844 273.084045 3236381.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290742 PEPMASS=279.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1 INCHIAUX=RSYYQCDERUOEFI-JTQLQIEISA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290742 SCANS=9805 51.023769 432709.8125 53.039379 860247.6875 55.055012 458140.96875 60.056381 1505224.0 60.175812 344745.875 64.264862 321372.78125 64.770493 329020.90625 69.784851 457694.46875 70.065842 34921784.0 70.069077 506296.625 71.04982 4093775.75 72.081459 6811711.0 75.65667 352624.1875 77.03904 1837067.125 77.320557 307161.84375 78.001137 304430.25 78.949883 335080.78125 79.05481 768790.0625 85.406311 331155.59375 92.54789 576364.5 92.55265 584098.9375 95.049561 10093695.0 95.060387 2599171.0 97.076378 4826056.0 98.060379 1580311.0 100.880417 427010.21875 104.049782 3555344.25 105.033783 253126560.0 105.045227 3956915.25 105.048233 1468878.625 112.087097 22978266.0 113.071136 14514073.0 114.005814 328687.6875 114.05513 1388522.75 114.102737 6312576.0 115.086853 6562423.0 116.070633 3139682.0 122.060043 20114384.0 122.069031 773195.4375 130.097397 5517575.0 134.060242 2672478.25 138.064743 374000.03125 140.081253 554499.875 141.065704 1433691.75 142.695969 360333.40625 157.108398 1759750.875 158.093231 450323.4375 159.076141 9095208.0 173.106888 7757604.5 174.091171 9316063.0 175.122665 4263477.5 176.106796 18505518.0 176.119247 336599.9375 192.085892 425933.625 192.101501 2373958.75 201.101883 16146697.0 202.085693 1191205.875 216.112686 6328869.5 217.096237 875846.875 218.128326 1467512.5 219.112366 52355772.0 219.270294 457829.46875 220.096405 73629392.0 233.138855 557689.125 237.122269 1641761.75 244.107147 1840929.25 245.091064 1349351.875 261.134155 5052414.0 262.118195 53746600.0 262.140442 699738.125 279.144562 194330320.0 279.20874 1514973.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290744 PEPMASS=301.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1 INCHIAUX=RSYYQCDERUOEFI-JTQLQIEISA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290744 SCANS=9806 59.179619 1372.920044 70.065659 4649.640137 83.948914 1279.030029 84.752968 1569.439941 92.04763 2100.340088 92.550232 10859.490234 112.087387 2332.51001 130.755096 1731.410034 134.068848 10321.089844 134.077591 1602.130005 135.052063 2687.060059 137.068359 29951.339844 139.734634 1555.109985 151.095184 17047.019531 157.108582 2155.25 162.063293 8529.679688 179.07428 3306.149902 179.090027 69715.546875 180.07338 3009.0 207.782883 1639.209961 240.110123 4187.689941 241.044205 2798.649902 241.094131 469343.5625 242.059143 965.080017 242.078049 55849.800781 257.136963 5825.569824 259.104553 20369.220703 283.115845 241113.765625 284.066956 3631.26001 284.099823 130194.8125 286.785522 1781.459961 292.289795 1577.73999 301.126282 272489.78125 323.582031 1741.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016290746 PEPMASS=251.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-lysine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCC[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c14-9-5-4-8-11(13(17)18)15-12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)(H,17,18)/t11-/m0/s1 INCHIAUX=IYHOIXNPULYXFO-NSHDSACASA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290746 SCANS=9807 52.862591 1222.97998 64.494537 1021.919983 69.210953 1095.319946 84.07682 2196.26001 84.081337 20097.980469 92.54715 3064.889893 92.553528 5195.709961 95.049553 7667.120117 104.049423 2301.25 105.026573 3321.469971 105.033783 120408.070312 105.039391 1774.530029 105.041161 2668.01001 107.757751 1400.349976 112.075867 4003.570068 114.785721 1268.849976 118.085617 1330.569946 122.059731 1704.380005 173.478714 1279.189941 188.106812 14479.570312 205.268646 1221.219971 215.11763 24229.529297 233.128342 12485.55957 234.112686 2830.679932 251.138474 24061.960938 257.401642 1280.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016290748 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-valine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=MIYQNOPLWKCHED-JTQLQIEISA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290748 SCANS=9808 50.016239 9780.580078 51.021919 8193.120117 51.024109 18970.839844 51.30851 4554.549805 53.03944 63899.921875 54.90905 5301.640137 55.018688 4916.0 55.05505 42026.601562 60.345089 4690.970215 61.011459 9931.629883 61.532749 5687.899902 70.051804 6424.350098 72.077248 11738.94043 72.081459 812308.875 76.868233 5467.959961 77.039017 95023.9375 77.042976 8794.980469 81.033928 9872.55957 90.055328 10509.05957 92.551376 25854.75 95.049538 879998.125 104.512207 12797.980469 104.519676 18953.869141 105.002991 11645.339844 105.005142 7170.330078 105.010902 14813.339844 105.014603 39756.621094 105.019173 93035.976562 105.022171 70354.726562 105.033768 12955280.0 105.045242 228129.546875 105.048317 59762.460938 105.060768 12869.009766 105.070038 22914.599609 105.078171 6613.069824 105.551857 19778.130859 105.559563 17254.089844 106.037178 8422.290039 107.038879 6264.580078 126.715691 5946.410156 128.06958 9979.389648 144.297974 5713.220215 176.074493 19183.339844 176.106674 2406534.0 177.248688 6414.569824 189.227341 6267.100098 204.10173 105445.71875 222.111954 110941.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016290750 PEPMASS=260.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-histidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1 INCHI=InChI=1S/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m0/s1 INCHIAUX=AUDPUFBIVWMAED-NSHDSACASA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290750 SCANS=9809 50.01614 58040.351562 50.208961 56674.96875 53.03936 236951.40625 53.523651 67450.460938 53.578789 54536.949219 54.252621 59610.0 54.90564 66731.6875 57.022961 57463.609375 62.384209 67403.59375 65.024483 69256.171875 77.039093 613197.625 79.674797 70474.65625 81.045357 124898.78125 82.053139 94034.023438 83.060913 1230225.75 92.550781 314120.3125 93.045181 1066241.0 95.043358 149661.578125 95.049606 3661872.75 95.06073 3657063.5 105.019127 443238.875 105.022049 326112.84375 105.033791 57951260.0 105.045227 1084340.25 105.048241 272791.84375 108.001442 74036.90625 110.055794 255417.421875 110.07151 32962882.0 110.087257 263938.125 111.055656 96092.867188 121.039932 114238.976562 138.066071 449339.25 158.56778 73689.523438 196.08667 8590861.0 198.10199 248334.28125 214.041687 145932.25 214.054565 240667.046875 214.064102 180742.59375 214.097061 40922900.0 214.13916 237652.71875 224.719177 82986.609375 240.059845 72749.140625 242.091766 2491898.0 260.102478 13472986.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290752 PEPMASS=238.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)C[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H11NO5/c13-9(14)6-8(11(16)17)12-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14)(H,16,17)/t8-/m0/s1 INCHIAUX=DJLTZJGULPLVOA-QMMMGPOBSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290752 SCANS=9810 50.016239 96408.007812 51.022079 47982.070312 51.024139 182327.640625 53.039459 744992.75 56.857731 59935.339844 59.378841 41607.429688 70.029488 333691.1875 74.024353 791297.5625 76.031059 113598.890625 77.039093 1420830.25 79.054939 454379.15625 80.63089 51425.101562 81.033951 122243.046875 81.833603 59982.28125 88.039841 5416067.5 92.550827 120748.148438 95.049568 9942047.0 99.008057 129015.929688 105.002441 102238.726562 105.010681 131441.828125 105.014923 277191.125 105.019096 900166.75 105.022079 718856.6875 105.033798 126237368.0 105.045189 2560088.75 105.04818 613184.1875 105.056633 123627.21875 105.060913 108181.757812 105.069023 69439.539062 106.037102 256831.53125 116.034393 2935498.75 116.295387 62097.960938 122.059921 866192.4375 123.044037 2283177.0 176.435379 58957.558594 192.06514 1976842.625 192.082565 122176.796875 202.049225 62322.621094 220.060104 2570431.0 238.070862 645232.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016290754 PEPMASS=194.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-alanine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](NC(=O)c1ccccc1)C(=O)O INCHI=InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1 INCHIAUX=UAQVHNZEONHPQG-ZETCQYMHSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290754 SCANS=9811 50.01408 32392.119141 50.016159 105682.703125 51.024059 196064.71875 53.003201 40970.699219 53.039429 695604.875 54.302391 30046.960938 55.01857 52572.78125 56.972149 34534.929688 66.862007 35875.351562 77.039047 1610042.75 77.043556 54751.378906 81.034111 143009.1875 92.54808 85019.101562 92.552994 62172.910156 95.036774 72039.1875 95.049538 9827863.0 104.049469 70083.703125 105.002693 91346.65625 105.006279 61467.78125 105.010818 172109.71875 105.014877 327047.4375 105.01902 1101504.75 105.022079 733220.9375 105.033752 135588752.0 105.045174 2600238.25 105.048157 616046.9375 105.05719 146476.6875 105.060654 136556.90625 109.936569 53984.601562 148.075409 3418442.75 148.08757 83852.710938 151.42691 42594.121094 176.070267 600906.1875 194.080841 1163176.625 END IONS BEGIN IONS TITLE=CCMSLIB00016290756 PEPMASS=252.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C([O-])CC[C@H](NC(=O)c1ccccc1)C(=O)[O-] INCHI=InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/p-2/t9-/m0/s1 INCHIAUX=LPJXPACOXRZCCP-VIFPVBQESA-L PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290756 SCANS=9812 50.016109 204837.875 51.023819 250239.484375 53.039478 1180976.125 56.050362 310878.625 77.039017 2156015.0 81.033813 309478.65625 84.034309 151926.90625 84.04496 19873624.0 85.029114 157172.875 88.948952 119357.132812 91.958649 158883.84375 92.547913 290091.375 92.553726 282770.4375 95.049568 15915381.0 95.055969 160805.765625 102.055344 6789869.5 102.062241 145096.171875 104.99427 142804.140625 105.014893 516194.65625 105.019051 1899357.125 105.022049 1080420.75 105.033813 238971216.0 105.045227 4943096.0 105.048111 1190388.0 105.052727 589244.75 105.06115 211360.03125 106.037033 398711.1875 122.060013 224507.609375 130.04982 19896958.0 151.490799 147289.296875 206.080887 4586122.5 234.075394 1869524.875 252.086304 1786993.875 256.904877 133972.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016290758 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1 INCHI=InChI=1S/C16H15NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-9,14,18H,10H2,(H,17,19)(H,20,21)/t14-/m0/s1 INCHIAUX=KUUUDPTUEOKITK-AWEZNQCLSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290758 SCANS=9813 50.016121 133872.390625 51.023911 176007.5 53.039471 856818.9375 58.868729 84915.203125 60.004761 93385.898438 76.384804 84322.953125 77.039124 1347199.0 79.369972 85217.757812 91.054672 3129896.25 92.547394 219111.203125 92.552872 217452.984375 95.049583 10454166.0 95.054283 141836.984375 95.056152 150184.515625 104.513283 365190.25 104.520042 188714.21875 105.006607 148240.9375 105.014801 309908.125 105.019127 821369.9375 105.022049 658457.8125 105.033798 133447840.0 105.045158 3316866.5 105.558144 348917.59375 107.049507 148648.53125 109.064796 95507.65625 112.383842 94363.90625 118.065231 191503.8125 119.049294 3770369.0 123.044037 153008.0 135.308151 114220.226562 136.075546 32446946.0 136.097031 274125.34375 143.028015 105210.679688 163.74794 115762.898438 173.928391 104352.71875 240.10144 14672135.0 268.095856 133461.484375 286.106201 366905.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016290760 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1 INCHI=InChI=1S/C16H15NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-9,14,18H,10H2,(H,17,19)(H,20,21)/t14-/m0/s1 INCHIAUX=KUUUDPTUEOKITK-AWEZNQCLSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:2569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290760 SCANS=9814 61.532139 1204.319946 76.7304 1250.699951 88.384247 1362.430054 91.511139 1216.719971 92.548409 1731.099976 95.049294 5017.370117 105.026581 2370.159912 105.033783 91459.710938 105.039482 1293.52002 105.041023 1493.619995 105.04425 2166.429932 123.116379 1543.939941 125.339211 1197.810059 134.766571 1227.0 136.07518 1608.680054 139.343491 1237.73999 139.593277 1171.949951 172.714996 1327.079956 181.082733 1491.75 240.101578 26391.650391 256.063293 1400.880005 256.871552 1591.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016290762 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_L-tyrosine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1 INCHI=InChI=1S/C16H15NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-9,14,18H,10H2,(H,17,19)(H,20,21)/t14-/m0/s1 INCHIAUX=KUUUDPTUEOKITK-AWEZNQCLSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290762 SCANS=9815 52.318649 7512.779785 55.76384 6315.870117 74.228363 6675.830078 83.635468 7644.970215 84.08139 46859.691406 92.55085 68722.546875 128.070755 39841.558594 145.025894 24311.529297 156.101868 134763.40625 158.057739 52131.789062 204.953262 8884.179688 245.113022 17996.740234 308.088623 843861.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016290764 PEPMASS=180.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Benzoic acid_glycine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CNC(=O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=Benzoic_Acid_Amino_Acid.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290764 SCANS=9816 50.01421 13979.280273 50.01638 31019.589844 51.02412 43089.460938 53.00312 12556.419922 53.03949 168847.359375 53.392399 8443.910156 55.018799 12342.049805 57.7244 7580.220215 59.27306 8555.379883 60.219082 8431.5 65.557114 8011.759766 76.031258 22186.880859 77.03904 303570.1875 77.043549 13857.05957 81.034088 44757.851562 92.552452 30062.199219 95.049553 2312297.5 97.812714 12581.540039 104.513527 10725.839844 105.002876 20599.730469 105.006683 17549.640625 105.010529 39521.71875 105.014938 86375.492188 105.019127 223296.578125 105.022346 205906.28125 105.033783 30948282.0 105.045227 585508.4375 105.048141 127797.257812 105.060829 18098.580078 105.065933 16198.400391 105.068817 13957.209961 134.060318 84301.476562 162.054993 47623.101562 180.064896 180470.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016290766 PEPMASS=309.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(NCCC[C@H](N)C(=O)O)NC(=O)C(O)c1ccccc1 INCHI=InChI=1S/C14H20N4O4/c15-10(13(21)22)7-4-8-17-14(16)18-12(20)11(19)9-5-2-1-3-6-9/h1-3,5-6,10-11,19H,4,7-8,15H2,(H,21,22)(H3,16,17,18,20)/t10-,11?/m0/s1 INCHIAUX=VSRUVXAFLFBVQL-VUWPPUDQSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290766 SCANS=9817 54.41103 1484.680054 60.05368 1753.280029 60.056419 18845.310547 66.523247 1331.900024 70.06205 3510.52002 70.065849 91707.421875 70.069351 1617.420044 71.049667 4770.089844 72.081596 9115.099609 76.433594 1674.98999 79.05484 7220.830078 79.932373 1411.170044 88.076317 1816.599976 91.054741 5039.540039 92.550011 3078.23999 94.02726 1485.609985 95.060547 3507.169922 97.076347 4095.77002 98.060097 1542.76001 99.091873 2511.879883 106.065399 145776.625 106.071587 2220.929932 106.075943 2456.459961 107.04924 9016.599609 112.087143 22513.089844 112.32177 1443.02002 113.070923 4776.120117 114.102501 4204.279785 115.086884 15525.110352 116.070686 51436.769531 118.065468 11224.389648 130.064835 2582.98999 130.097275 23378.310547 131.08548 8161.689941 132.080521 6588.140137 133.096359 1863.859985 134.059845 10432.769531 141.065994 4131.22998 146.059494 2816.02002 148.086929 1531.189941 157.108093 5468.439941 157.787689 1833.670044 158.092926 34034.210938 160.075333 3536.360107 160.111893 18540.650391 162.054626 5290.200195 175.118729 180899.140625 176.081818 5053.899902 176.107254 2020.060059 185.105026 2871.429932 186.091537 11951.129883 188.107056 2313.600098 195.089417 1644.75 196.072159 11472.0 200.117889 17824.689453 201.101349 4062.080078 202.133408 17208.779297 203.117355 33604.109375 204.101608 41712.589844 204.120346 2361.25 218.128433 1923.219971 221.128281 4928.209961 228.112488 3590.689941 231.11264 16250.660156 232.095963 10631.799805 236.052841 1647.780029 246.123245 265501.65625 248.401184 1705.199951 249.121979 7323.879883 250.10582 12419.19043 274.11792 93019.007812 291.143616 8020.660156 292.128754 3189.26001 309.080261 2177.159912 309.154968 345100.71875 309.229156 2415.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016290768 PEPMASS=309.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(NCCC[C@H](N)C(=O)O)NC(=O)C(O)c1ccccc1 INCHI=InChI=1S/C14H20N4O4/c15-10(13(21)22)7-4-8-17-14(16)18-12(20)11(19)9-5-2-1-3-6-9/h1-3,5-6,10-11,19H,4,7-8,15H2,(H,21,22)(H3,16,17,18,20)/t10-,11?/m0/s1 INCHIAUX=VSRUVXAFLFBVQL-VUWPPUDQSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290768 SCANS=9818 53.939072 1327.819946 57.68029 1303.219971 60.053749 1537.280029 60.056431 19381.269531 70.065811 94794.773438 71.049728 5521.189941 72.081238 7434.220215 74.024406 1560.410034 79.054688 6385.430176 82.065529 2226.419922 91.054642 4668.350098 92.548424 1910.650024 95.060669 3612.320068 97.076302 3533.169922 98.060211 2115.51001 99.044029 1465.459961 99.09185 4042.01001 101.208328 1574.859985 105.03405 2149.5 106.065369 149709.375 106.070869 1827.939941 107.049187 5993.740234 111.041023 1487.410034 112.087151 28793.929688 113.070992 3532.149902 114.102547 3849.350098 115.086723 14533.490234 116.070679 47847.890625 118.065376 9129.830078 129.112274 1834.380005 130.097519 28358.369141 131.085342 6337.310059 132.044235 1932.300049 132.080261 5645.47998 134.059738 12187.879883 141.065765 2730.300049 143.082657 1652.52002 153.743958 1603.959961 157.108383 6089.410156 158.092941 28943.080078 160.074966 2632.25 160.111893 22305.630859 162.054398 4887.689941 165.138535 2884.959961 166.141739 4278.990234 175.118698 192081.15625 176.081818 3777.889893 176.10582 2085.75 185.10556 1737.060059 186.091049 9485.610352 196.071594 12443.889648 200.118149 17556.490234 201.101746 2713.469971 202.133163 23021.259766 203.117325 32609.050781 204.101578 43643.941406 206.116577 1846.369995 221.128418 5546.009766 228.112427 5673.129883 231.11235 21060.289062 232.096832 10867.469727 246.123154 279903.59375 249.123108 10436.889648 249.157684 1759.680054 250.107025 15741.719727 263.149414 1824.880005 267.133331 2895.790039 274.11795 96640.929688 279.153687 1511.140015 291.144958 5919.390137 292.127869 2278.909912 294.54364 1801.48999 309.154907 383174.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290770 PEPMASS=316.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-tyrosine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C17H17NO5/c19-13-8-6-11(7-9-13)10-14(17(22)23)18-16(21)15(20)12-4-2-1-3-5-12/h1-9,14-15,19-20H,10H2,(H,18,21)(H,22,23)/t14-,15?/m0/s1 INCHIAUX=FSKVUYQCUPQMTN-MLCCFXAWSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290770 SCANS=9819 54.146309 1391.170044 55.682598 1328.619995 66.678322 1452.920044 73.793633 1492.869995 79.054764 14490.870117 91.054733 222254.65625 92.552711 3024.100098 95.049553 13642.209961 103.054581 4421.660156 103.329941 1497.290039 106.065392 64399.320312 106.072571 2407.330078 107.049393 87328.453125 109.065269 2985.659912 115.054321 19161.050781 117.057617 1876.150024 118.065331 36048.238281 119.049271 80400.640625 120.08078 3340.629883 121.064789 6777.600098 123.044113 61849.78125 130.065109 6894.209961 131.049103 17726.730469 132.044113 3137.679932 133.052155 12542.849609 134.059937 525932.25 135.067566 8336.25 136.075531 355745.0 144.054855 2282.199951 146.059799 29806.810547 147.043808 32185.890625 148.075272 2909.120117 158.059433 2530.030029 161.046539 1867.599976 162.054794 21291.539062 164.070663 3580.699951 165.05452 60210.03125 165.0681 1594.339966 166.077896 4438.430176 167.085236 3305.550049 174.054565 2809.47998 178.078293 2164.570068 179.084854 6523.549805 180.065231 40102.398438 181.101227 8313.040039 182.081451 13702.490234 183.079132 1882.469971 191.085266 3551.98999 192.065201 3350.219971 194.072693 7388.620117 195.080353 8554.089844 197.095627 9877.200195 206.09671 2494.070068 207.080063 22515.189453 209.075546 2414.52002 209.095871 123268.09375 217.087585 2566.52002 222.09111 5022.72998 224.106583 177627.1875 224.124115 2236.939941 225.090668 2167.77002 226.122208 10617.549805 233.084869 2673.040039 234.090897 7826.779785 235.074707 5146.879883 236.108505 2908.639893 252.101334 46173.609375 254.116791 7437.25 270.111908 199024.09375 270.135559 2560.379883 280.096405 62651.839844 298.107269 23560.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016290772 PEPMASS=338.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-tyrosine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C17H17NO5/c19-13-8-6-11(7-9-13)10-14(17(22)23)18-16(21)15(20)12-4-2-1-3-5-12/h1-9,14-15,19-20H,10H2,(H,18,21)(H,22,23)/t14-,15?/m0/s1 INCHIAUX=FSKVUYQCUPQMTN-MLCCFXAWSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290772 SCANS=9820 59.241322 1423.050049 64.318443 1266.300049 65.624748 1341.660034 85.411041 1551.76001 92.552094 3156.110107 157.025299 3789.530029 158.057281 4215.200195 167.979507 1462.910034 175.036407 10906.929688 183.913635 1605.699951 187.040848 1738.459961 292.903229 1600.390015 323.267548 1549.449951 328.029663 1352.119995 338.098755 16603.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016290774 PEPMASS=281.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-lysine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCC[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O4/c15-9-5-4-8-11(14(19)20)16-13(18)12(17)10-6-2-1-3-7-10/h1-3,6-7,11-12,17H,4-5,8-9,15H2,(H,16,18)(H,19,20)/t11-,12?/m0/s1 INCHIAUX=WVFQQYACAUGYMB-PXYINDEMSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290774 SCANS=9821 68.964073 1340.780029 74.908447 1275.839966 75.738167 1155.25 76.375366 1238.48999 79.054573 2218.540039 82.065437 1638.189941 84.076187 2720.830078 84.081306 73829.382812 84.085869 810.440002 84.08667 1176.339966 91.054527 6154.939941 92.550247 2502.76001 106.065468 13891.870117 107.049179 4892.259766 120.08075 4449.049805 121.764389 1381.719971 128.070145 3502.719971 129.102112 11442.519531 130.086105 30013.109375 144.334381 1342.160034 147.112625 16208.69043 172.111633 2830.449951 174.127716 4744.970215 189.138565 2642.929932 190.122406 11381.400391 200.106125 1701.069946 209.646805 1307.02002 217.133118 35195.898438 218.116516 7125.169922 235.143646 67299.90625 235.167511 3128.01001 245.128143 12990.94043 263.138245 6647.930176 264.169983 1426.939941 268.725037 1552.109985 276.657776 1364.329956 279.269623 1476.52002 281.148682 23307.789062 281.197052 2355.570068 281.236908 1438.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016290776 PEPMASS=281.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-lysine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCCNC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O4/c15-11(14(19)20)8-4-5-9-16-13(18)12(17)10-6-2-1-3-7-10/h1-3,6-7,11-12,17H,4-5,8-9,15H2,(H,16,18)(H,19,20)/t11-,12?/m0/s1 INCHIAUX=VRMDLPAQFGESLG-PXYINDEMSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290776 SCANS=9822 68.964073 1340.780029 74.908447 1275.839966 75.738167 1155.25 76.375366 1238.48999 79.054573 2218.540039 82.065437 1638.189941 84.076187 2720.830078 84.081306 73829.382812 84.085869 810.440002 84.08667 1176.339966 91.054527 6154.939941 92.550247 2502.76001 106.065468 13891.870117 107.049179 4892.259766 120.08075 4449.049805 121.764389 1381.719971 128.070145 3502.719971 129.102112 11442.519531 130.086105 30013.109375 144.334381 1342.160034 147.112625 16208.69043 172.111633 2830.449951 174.127716 4744.970215 189.138565 2642.929932 190.122406 11381.400391 200.106125 1701.069946 209.646805 1307.02002 217.133118 35195.898438 218.116516 7125.169922 235.143646 67299.90625 235.167511 3128.01001 245.128143 12990.94043 263.138245 6647.930176 264.169983 1426.939941 268.725037 1552.109985 276.657776 1364.329956 279.269623 1476.52002 281.148682 23307.789062 281.197052 2355.570068 281.236908 1438.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016290778 PEPMASS=309.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)NCCC[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N4O4/c15-14(16)17-8-4-7-10(13(21)22)18-12(20)11(19)9-5-2-1-3-6-9/h1-3,5-6,10-11,19H,4,7-8H2,(H,18,20)(H,21,22)(H4,15,16,17)/t10-,11?/m0/s1 INCHIAUX=OIDHESYHSCRAMQ-VUWPPUDQSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290778 SCANS=9823 54.41103 1484.680054 60.05368 1753.280029 60.056419 18845.310547 66.523247 1331.900024 70.06205 3510.52002 70.065849 91707.421875 70.069351 1617.420044 71.049667 4770.089844 72.081596 9115.099609 76.433594 1674.98999 79.05484 7220.830078 79.932373 1411.170044 88.076317 1816.599976 91.054741 5039.540039 92.550011 3078.23999 94.02726 1485.609985 95.060547 3507.169922 97.076347 4095.77002 98.060097 1542.76001 99.091873 2511.879883 106.065399 145776.625 106.071587 2220.929932 106.075943 2456.459961 107.04924 9016.599609 112.087143 22513.089844 112.32177 1443.02002 113.070923 4776.120117 114.102501 4204.279785 115.086884 15525.110352 116.070686 51436.769531 118.065468 11224.389648 130.064835 2582.98999 130.097275 23378.310547 131.08548 8161.689941 132.080521 6588.140137 133.096359 1863.859985 134.059845 10432.769531 141.065994 4131.22998 146.059494 2816.02002 148.086929 1531.189941 157.108093 5468.439941 157.787689 1833.670044 158.092926 34034.210938 160.075333 3536.360107 160.111893 18540.650391 162.054626 5290.200195 175.118729 180899.140625 176.081818 5053.899902 176.107254 2020.060059 185.105026 2871.429932 186.091537 11951.129883 188.107056 2313.600098 195.089417 1644.75 196.072159 11472.0 200.117889 17824.689453 201.101349 4062.080078 202.133408 17208.779297 203.117355 33604.109375 204.101608 41712.589844 204.120346 2361.25 218.128433 1923.219971 221.128281 4928.209961 228.112488 3590.689941 231.11264 16250.660156 232.095963 10631.799805 236.052841 1647.780029 246.123245 265501.65625 248.401184 1705.199951 249.121979 7323.879883 250.10582 12419.19043 274.11792 93019.007812 291.143616 8020.660156 292.128754 3189.26001 309.080261 2177.159912 309.154968 345100.71875 309.229156 2415.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016290780 PEPMASS=309.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)NCCC[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N4O4/c15-14(16)17-8-4-7-10(13(21)22)18-12(20)11(19)9-5-2-1-3-6-9/h1-3,5-6,10-11,19H,4,7-8H2,(H,18,20)(H,21,22)(H4,15,16,17)/t10-,11?/m0/s1 INCHIAUX=OIDHESYHSCRAMQ-VUWPPUDQSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290780 SCANS=9824 53.939072 1327.819946 57.68029 1303.219971 60.053749 1537.280029 60.056431 19381.269531 70.065811 94794.773438 71.049728 5521.189941 72.081238 7434.220215 74.024406 1560.410034 79.054688 6385.430176 82.065529 2226.419922 91.054642 4668.350098 92.548424 1910.650024 95.060669 3612.320068 97.076302 3533.169922 98.060211 2115.51001 99.044029 1465.459961 99.09185 4042.01001 101.208328 1574.859985 105.03405 2149.5 106.065369 149709.375 106.070869 1827.939941 107.049187 5993.740234 111.041023 1487.410034 112.087151 28793.929688 113.070992 3532.149902 114.102547 3849.350098 115.086723 14533.490234 116.070679 47847.890625 118.065376 9129.830078 129.112274 1834.380005 130.097519 28358.369141 131.085342 6337.310059 132.044235 1932.300049 132.080261 5645.47998 134.059738 12187.879883 141.065765 2730.300049 143.082657 1652.52002 153.743958 1603.959961 157.108383 6089.410156 158.092941 28943.080078 160.074966 2632.25 160.111893 22305.630859 162.054398 4887.689941 165.138535 2884.959961 166.141739 4278.990234 175.118698 192081.15625 176.081818 3777.889893 176.10582 2085.75 185.10556 1737.060059 186.091049 9485.610352 196.071594 12443.889648 200.118149 17556.490234 201.101746 2713.469971 202.133163 23021.259766 203.117325 32609.050781 204.101578 43643.941406 206.116577 1846.369995 221.128418 5546.009766 228.112427 5673.129883 231.11235 21060.289062 232.096832 10867.469727 246.123154 279903.59375 249.123108 10436.889648 249.157684 1759.680054 250.107025 15741.719727 263.149414 1824.880005 267.133331 2895.790039 274.11795 96640.929688 279.153687 1511.140015 291.144958 5919.390137 292.127869 2278.909912 294.54364 1801.48999 309.154907 383174.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290782 PEPMASS=266.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-3-9(2)11(14(18)19)15-13(17)12(16)10-7-5-4-6-8-10/h4-9,11-12,16H,3H2,1-2H3,(H,15,17)(H,18,19)/t9-,11-,12?/m0/s1 INCHIAUX=BBLCVVFLXJFYSG-HFLPBZFISA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290782 SCANS=9825 51.01965 1260.030029 56.05035 1625.98999 57.07085 2309.51001 58.0658 2426.399902 67.055 6505.890137 69.070602 59622.21875 74.02433 4772.149902 79.054832 36936.480469 83.862907 1359.780029 84.08136 166168.5 85.065453 2776.949951 86.096977 398073.75 91.054733 157290.8125 91.063019 2500.350098 92.553146 2578.610107 93.806961 1619.880005 95.04969 19379.650391 102.091431 1952.030029 103.05455 6280.490234 105.070183 5437.259766 106.065422 161801.0625 107.049454 64367.78125 112.076241 2067.629883 113.059959 48092.578125 115.053909 2261.830078 117.070084 54039.449219 118.065353 20949.150391 119.049202 4859.410156 124.075951 2466.090088 129.069489 12934.19043 130.086227 167252.6875 131.048996 3364.699951 131.085556 6353.939941 132.080582 14752.589844 132.10199 23603.560547 133.052216 2484.209961 134.059937 11264.330078 136.075531 41117.089844 142.078003 3282.080078 145.064896 14439.040039 145.089813 3026.389893 145.100967 11690.30957 146.059738 8958.589844 157.101105 9314.980469 159.116653 37613.730469 164.081528 3446.790039 174.096634 2392.47998 174.127548 501014.96875 176.107224 1777.199951 192.065109 1571.329956 202.12233 214030.34375 217.190826 1989.709961 220.088593 3847.51001 220.132889 651935.125 220.17717 5213.310059 230.11731 23336.339844 236.635025 1614.290039 248.127792 69211.90625 248.148804 1267.280029 289.742432 1621.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016290784 PEPMASS=266.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-3-9(2)11(14(18)19)15-13(17)12(16)10-7-5-4-6-8-10/h4-9,11-12,16H,3H2,1-2H3,(H,15,17)(H,18,19)/t9-,11-,12?/m0/s1 INCHIAUX=BBLCVVFLXJFYSG-HFLPBZFISA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290784 SCANS=9826 51.356621 975.679993 69.070503 7000.609863 72.128113 1076.75 79.054642 4694.430176 79.784027 1291.02002 82.137802 1334.040039 84.081337 19772.060547 86.096947 43196.660156 91.054741 23134.009766 92.547379 2613.610107 92.552834 3226.469971 95.049133 3215.370117 106.065407 17989.910156 107.049263 7641.910156 113.059738 5721.470215 115.725113 1196.890015 115.908829 1337.640015 117.069679 5335.419922 118.064972 3003.340088 118.203934 1361.089966 130.086258 20344.669922 132.08078 2624.100098 132.10144 1593.890015 134.060028 1973.98999 136.075562 4331.669922 145.101227 2442.879883 146.059296 1979.640015 159.116196 4073.189941 164.080597 1464.380005 174.127487 54427.121094 174.139267 1211.459961 176.081635 1761.319946 202.122421 22854.720703 220.11113 2688.870117 220.132767 71335.59375 248.12851 7879.140137 282.377899 1506.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016290786 PEPMASS=288.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-3-9(2)11(14(18)19)15-13(17)12(16)10-7-5-4-6-8-10/h4-9,11-12,16H,3H2,1-2H3,(H,15,17)(H,18,19)/t9-,11-,12?/m0/s1 INCHIAUX=BBLCVVFLXJFYSG-HFLPBZFISA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290786 SCANS=9827 91.825783 1236.02002 92.54718 4764.359863 92.553741 7101.740234 106.364616 1657.359985 113.741547 1354.26001 157.025497 4827.910156 175.036118 26410.779297 181.84169 1314.02002 219.547043 1773.709961 288.119812 36383.648438 288.146545 1071.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016290788 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(11(15)16)12-10(14)9(13)8-5-3-2-4-6-8/h2-7,9,13H,1H3,(H,12,14)(H,15,16)/t7-,9?/m0/s1 INCHIAUX=ZMKSFSXGEGKOSB-JAVCKPHESA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290788 SCANS=9828 52.589859 1115.300049 54.47662 1136.449951 59.175911 1422.719971 60.12381 1486.040039 63.00042 2640.959961 79.054863 16389.560547 79.693558 1435.910034 81.718269 1618.030029 83.862907 1334.089966 85.091599 1409.579956 88.039726 1752.689941 90.055298 10120.459961 91.054703 5182.470215 92.549782 4287.470215 94.972107 1432.869995 97.775772 1652.319946 102.055206 1724.119995 103.123322 1662.52002 103.760727 1326.400024 104.126518 1776.430054 105.03376 10579.570312 105.07016 194228.53125 106.426071 1361.430054 107.049393 37879.011719 113.963852 5979.77002 115.054047 1632.560059 117.05751 4226.430176 118.041977 1804.560059 118.065437 1749.880005 121.028473 13766.209961 122.031883 16220.290039 123.003036 55303.949219 123.011879 2819.219971 124.536583 1357.27002 126.185959 1427.459961 130.064423 1600.150024 131.974319 4838.080078 132.060272 5302.879883 132.080719 903225.8125 132.096725 5844.470215 132.100754 4320.459961 132.958786 2875.929932 133.051956 9850.129883 137.079132 3043.699951 141.958557 2699.219971 151.057983 1685.060059 155.974548 4578.02002 159.969437 6960.759766 160.061569 1707.800049 160.075439 77427.648438 160.088898 2264.22998 176.947845 1874.25 177.955429 2168.300049 178.053497 7014.680176 178.060165 4718.390137 178.085983 961320.8125 178.118134 6851.169922 178.127579 2500.22998 179.089401 47119.609375 179.235016 2064.199951 200.972275 3321.129883 206.080887 136959.390625 206.101028 3474.0 206.591568 1614.910034 221.889206 1375.469971 224.12326 11450.389648 224.146774 17358.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016290790 PEPMASS=246.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-alanine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(11(15)16)12-10(14)9(13)8-5-3-2-4-6-8/h2-7,9,13H,1H3,(H,12,14)(H,15,16)/t7-,9?/m0/s1 INCHIAUX=ZMKSFSXGEGKOSB-JAVCKPHESA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290790 SCANS=9829 52.74292 1102.619995 65.360893 1100.689941 73.738823 1026.430054 74.373718 1471.449951 84.080856 1331.050049 90.702148 1137.339966 90.848747 1316.969971 92.152428 1187.839966 92.549873 2923.389893 105.459198 1264.469971 110.728889 1400.430054 116.070778 1237.430054 118.065292 3265.110107 125.095802 2737.090088 129.031021 1872.650024 130.065308 2777.580078 131.068832 1828.52002 144.080719 2528.580078 146.059738 8338.150391 157.025406 2972.419922 175.036301 20192.980469 178.128723 1566.030029 188.070312 17714.310547 218.166153 1178.170044 229.15654 1757.359985 242.902588 1175.329956 246.073242 72009.46875 246.099777 2031.099976 246.159302 5178.100098 246.205734 2944.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016290792 PEPMASS=290.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-histidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C14H15N3O4/c18-12(9-4-2-1-3-5-9)13(19)17-11(14(20)21)6-10-7-15-8-16-10/h1-5,7-8,11-12,18H,6H2,(H,15,16)(H,17,19)(H,20,21)/t11-,12?/m0/s1 INCHIAUX=VWZWXJNJELVQRH-PXYINDEMSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290792 SCANS=9830 58.065868 5735.759766 58.75869 1325.140015 65.456619 1180.98999 67.050041 1467.380005 68.04998 1616.099976 79.054688 6362.52002 81.045273 4214.779785 82.053001 1747.5 83.060898 15006.049805 84.08107 5410.689941 85.480118 1496.97998 86.09697 10464.240234 88.039574 2026.810059 89.68515 1410.199951 91.054718 15523.620117 93.04509 16338.799805 95.054802 3039.780029 95.060783 47355.511719 104.071022 3173.169922 105.327682 1637.040039 106.065369 18735.25 107.049408 11465.549805 108.055832 4650.470215 109.063553 1628.280029 110.07151 372533.09375 110.330994 1480.540039 111.055153 2446.560059 116.070702 44878.550781 117.018204 13477.679688 119.049232 3713.409912 129.092438 2880.939941 129.095047 2315.290039 129.102188 115803.96875 129.112244 3002.330078 134.059982 4772.660156 144.065948 1891.449951 144.069473 2240.169922 144.080551 14681.370117 146.044617 1774.689941 154.062592 4976.529785 156.076584 148155.890625 156.148727 7324.240234 164.463577 1730.459961 166.060989 4061.23999 169.097366 1984.310059 171.091278 46246.289062 174.075867 125054.523438 178.049179 17246.089844 178.061447 1541.73999 183.092072 5609.47998 196.354553 1796.030029 198.103363 5758.450195 199.086609 2129.669922 200.117844 70036.882812 200.136398 2904.879883 206.044601 8598.75 209.076126 1827.099976 217.060287 20402.939453 219.133514 77910.820312 219.15538 2127.350098 226.096817 10252.150391 228.113419 2245.639893 244.082123 2463.889893 244.10762 68805.890625 245.091614 36891.390625 245.11467 4008.22998 272.076019 1979.109985 272.102478 112995.5 290.113953 58132.089844 290.149078 11395.639648 290.173126 7004.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016290794 PEPMASS=312.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-histidine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C14H15N3O4/c18-12(9-4-2-1-3-5-9)13(19)17-11(14(20)21)6-10-7-15-8-16-10/h1-5,7-8,11-12,18H,6H2,(H,15,16)(H,17,19)(H,20,21)/t11-,12?/m0/s1 INCHIAUX=VWZWXJNJELVQRH-PXYINDEMSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290794 SCANS=9831 50.07663 1021.669983 61.221539 1171.300049 67.78157 1321.640015 84.080933 2732.51001 85.329979 1331.97998 86.096687 1565.829956 132.053085 10218.519531 143.70372 1356.849976 153.890671 1479.719971 157.025421 8661.389648 160.047195 3431.610107 164.919785 1800.609985 175.036316 19838.550781 176.065247 7436.189941 178.05777 10303.25 206.332092 1436.920044 207.013809 1419.189941 233.653458 1314.569946 312.094727 20892.839844 312.325043 32712.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016290796 PEPMASS=254.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@@H](O)[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(14)9(12(17)18)13-11(16)10(15)8-5-3-2-4-6-8/h2-7,9-10,14-15H,1H3,(H,13,16)(H,17,18)/t7-,9+,10?/m1/s1 INCHIAUX=LUODKKRRGYRREF-IKZKJGMZSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290796 SCANS=9832 53.3134 1012.080017 56.050121 4147.120117 65.288132 1119.349976 74.057037 1692.699951 74.060707 18905.169922 74.932068 1008.440002 75.846367 1256.47998 79.054909 17390.439453 91.054482 2048.399902 92.548233 1554.77002 92.5532 2818.77002 95.049294 2519.389893 101.393944 1310.189941 102.05529 18455.460938 103.038933 1227.48999 105.033813 14318.179688 107.049347 25947.009766 109.447433 1150.099976 120.065613 54114.351562 135.033463 1859.890015 135.0439 49128.050781 135.05191 859.070007 136.075317 2823.830078 137.738068 1301.369995 160.075974 1481.23999 162.091263 4052.889893 164.070862 1384.550049 208.0961 9819.349609 254.102905 2872.860107 254.143921 29402.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016290798 PEPMASS=254.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@@H](O)[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(14)9(12(17)18)13-11(16)10(15)8-5-3-2-4-6-8/h2-7,9-10,14-15H,1H3,(H,13,16)(H,17,18)/t7-,9+,10?/m1/s1 INCHIAUX=LUODKKRRGYRREF-IKZKJGMZSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290798 SCANS=9833 56.050331 54452.300781 56.05312 2434.929932 57.03437 2551.800049 64.149307 1337.459961 69.155342 1238.219971 72.045036 8463.349609 74.060738 35957.738281 79.054787 8920.730469 84.044922 12107.349609 91.054718 76937.757812 92.550697 5330.890137 95.049583 1882.420044 100.03981 1761.619995 102.041283 2511.530029 102.05529 441532.625 102.068863 2360.409912 103.054604 3022.580078 103.067574 1485.109985 105.033737 16635.080078 105.070312 2325.050049 106.065437 1742.540039 107.049393 21543.640625 117.07 3915.149902 118.042107 2122.909912 118.050362 26635.0 118.065193 49132.328125 118.071793 1164.97998 119.049301 2562.320068 120.065742 22518.0 120.080643 15792.700195 129.070038 2159.02002 130.050186 7019.839844 135.043961 3148.439941 136.076355 1849.180054 138.034012 2209.550049 144.080658 22249.910156 145.064713 1717.630005 146.060394 7017.189941 146.09639 5295.379883 162.091064 80555.296875 164.070297 40046.679688 172.076141 6771.080078 190.085739 14737.129883 192.065872 2189.23999 206.079697 1886.849976 208.096481 221420.390625 218.081451 4188.640137 236.0914 18800.75 254.039276 3972.48999 270.336487 1515.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016290801 PEPMASS=254.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@@H](O)[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(14)9(12(17)18)13-11(16)10(15)8-5-3-2-4-6-8/h2-7,9-10,14-15H,1H3,(H,13,16)(H,17,18)/t7-,9+,10?/m1/s1 INCHIAUX=LUODKKRRGYRREF-IKZKJGMZSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290801 SCANS=9834 52.99926 1298.199951 57.219292 1267.400024 68.691353 1231.910034 75.387611 1370.410034 80.888474 1570.130005 91.054741 191523.546875 92.397377 1420.51001 92.548553 3212.5 92.876907 1564.619995 93.07032 2496.77002 95.049583 46768.679688 102.055443 7761.109863 102.060738 1307.719971 103.054337 6938.339844 105.033653 13039.30957 105.044403 1415.219971 105.069572 1689.25 107.049377 8478.349609 109.065117 10828.129883 114.249687 1549.050049 117.056999 1493.5 118.065208 17496.900391 119.049278 190189.265625 119.056267 2066.189941 119.085426 5779.609863 121.064842 16159.480469 123.044128 178433.921875 123.050926 2757.77002 123.053581 3387.25 126.688751 1449.880005 129.06987 1721.459961 135.06781 13358.55957 136.075562 157261.140625 137.059998 3765.689941 138.03334 2170.179932 147.043884 81068.328125 147.080261 27232.900391 151.075211 38190.808594 160.075272 2475.580078 164.106888 34717.640625 165.054398 116538.46875 170.880508 1593.0 175.074829 3534.050049 180.065384 19118.970703 191.070343 3520.320068 193.085724 4639.950195 205.000824 1658.880005 208.05571 4616.740234 208.096512 599234.1875 208.137177 4342.759766 209.127457 2684.080078 219.065353 1859.97998 237.074951 6439.819824 237.092407 2442.060059 239.308807 1578.660034 254.101944 15597.009766 254.114365 14435.05957 254.144516 3309.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016290803 PEPMASS=276.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-threonine (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@@H](O)[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(14)9(12(17)18)13-11(16)10(15)8-5-3-2-4-6-8/h2-7,9-10,14-15H,1H3,(H,13,16)(H,17,18)/t7-,9+,10?/m1/s1 INCHIAUX=LUODKKRRGYRREF-IKZKJGMZSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290803 SCANS=9835 86.097214 1314.310059 92.553032 2115.969971 94.424149 1081.780029 96.035912 1247.319946 96.04203 2311.75 142.047195 10023.179688 157.02652 1623.530029 165.138626 3789.610107 175.03624 7618.600098 181.597275 1574.670044 204.404175 1555.530029 231.113754 1311.689941 239.150864 1357.709961 258.074341 2021.189941 258.123871 1539.900024 274.189026 1945.369995 276.083588 37900.621094 276.174805 6853.819824 276.20285 8055.359863 285.153748 1451.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016290805 PEPMASS=281.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-glutamine (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCC(=O)NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H16N2O5/c14-9(13(19)20)6-7-10(16)15-12(18)11(17)8-4-2-1-3-5-8/h1-5,9,11,17H,6-7,14H2,(H,19,20)(H,15,16,18)/t9-,11?/m0/s1 INCHIAUX=IQBHETMXQFTYBC-FTNKSUMCSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290805 SCANS=9836 54.67046 1178.76001 79.054947 1736.459961 79.333679 1457.48999 82.065193 1403.780029 84.039749 2503.679932 84.044907 89683.578125 84.049263 1103.98999 84.050194 1685.76001 84.076248 2483.800049 84.081306 60394.460938 84.184822 1329.630005 86.097183 7668.459961 91.054657 11196.469727 92.550201 2947.429932 95.167374 1282.650024 101.071198 2242.439941 106.065323 16188.69043 107.049294 5436.740234 112.075569 2322.820068 128.070496 4114.879883 129.06897 2493.790039 130.049774 32801.179688 130.086105 19239.460938 134.059692 12758.129883 135.043686 2686.290039 144.080612 11947.879883 147.075699 2194.300049 152.070267 12388.19043 172.075577 9363.980469 174.127533 16531.490234 190.086411 3150.060059 190.122894 2748.719971 200.070648 6608.069824 217.132477 3625.860107 218.082031 16459.539062 218.116776 40276.429688 235.106827 5365.430176 235.143539 29442.300781 245.127914 2219.399902 246.075577 58578.921875 263.109253 2330.790039 263.138458 16002.150391 281.149445 12615.219727 END IONS BEGIN IONS TITLE=CCMSLIB00016290807 PEPMASS=281.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-glutamine (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)CC[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H16N2O5/c14-10(16)7-6-9(13(19)20)15-12(18)11(17)8-4-2-1-3-5-8/h1-5,9,11,17H,6-7H2,(H2,14,16)(H,15,18)(H,19,20)/t9-,11?/m0/s1 INCHIAUX=VHBYUZZDDZMKGX-FTNKSUMCSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290807 SCANS=9837 54.67046 1178.76001 79.054947 1736.459961 79.333679 1457.48999 82.065193 1403.780029 84.039749 2503.679932 84.044907 89683.578125 84.049263 1103.98999 84.050194 1685.76001 84.076248 2483.800049 84.081306 60394.460938 84.184822 1329.630005 86.097183 7668.459961 91.054657 11196.469727 92.550201 2947.429932 95.167374 1282.650024 101.071198 2242.439941 106.065323 16188.69043 107.049294 5436.740234 112.075569 2322.820068 128.070496 4114.879883 129.06897 2493.790039 130.049774 32801.179688 130.086105 19239.460938 134.059692 12758.129883 135.043686 2686.290039 144.080612 11947.879883 147.075699 2194.300049 152.070267 12388.19043 172.075577 9363.980469 174.127533 16531.490234 190.086411 3150.060059 190.122894 2748.719971 200.070648 6608.069824 217.132477 3625.860107 218.082031 16459.539062 218.116776 40276.429688 235.106827 5365.430176 235.143539 29442.300781 245.127914 2219.399902 246.075577 58578.921875 263.109253 2330.790039 263.138458 16002.150391 281.149445 12615.219727 END IONS BEGIN IONS TITLE=CCMSLIB00016290809 PEPMASS=252.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-valine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-8(2)10(13(17)18)14-12(16)11(15)9-6-4-3-5-7-9/h3-8,10-11,15H,1-2H3,(H,14,16)(H,17,18)/t10-,11?/m0/s1 INCHIAUX=VFSPGNQYZAELRA-VUWPPUDQSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290809 SCANS=9838 55.055069 16266.490234 59.975571 1112.469971 65.039352 1439.5 69.526016 1336.420044 70.065826 51726.648438 72.081467 202113.09375 72.089813 1558.069946 79.054863 18635.490234 82.065712 4778.25 82.790863 1510.219971 91.054703 82331.9375 92.550812 4178.779785 103.054337 4625.419922 104.050301 2165.100098 105.033829 3101.76001 105.070312 2218.120117 106.065582 6237.200195 107.04937 44626.800781 115.054672 2036.800049 116.064331 1015.210022 116.070732 90521.09375 117.070107 4108.299805 118.065193 4147.939941 118.086342 12952.80957 121.04879 1378.079956 128.062012 21639.869141 130.19191 1873.910034 131.048416 4153.290039 131.085388 1874.280029 132.043839 3694.290039 133.052124 2412.379883 133.10112 3096.719971 134.059189 2262.780029 137.396225 1713.380005 143.085403 49438.300781 145.089417 2707.449951 145.100952 39334.621094 159.365616 1750.880005 160.111816 532991.25 160.138794 2871.080078 188.106689 126304.617188 206.117218 543244.125 206.86203 1463.219971 216.10173 18203.179688 234.111969 72380.203125 243.455505 1619.72998 252.126801 5738.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016290811 PEPMASS=300.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-phenylalanine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1ccccc1)C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-15(13-9-5-2-6-10-13)16(20)18-14(17(21)22)11-12-7-3-1-4-8-12/h1-10,14-15,19H,11H2,(H,18,20)(H,21,22)/t14-,15?/m0/s1 INCHIAUX=NGIIPASORMICME-MLCCFXAWSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290811 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290811 SCANS=9839 51.926151 1214.719971 77.039673 2344.219971 79.05468 10000.929688 91.05468 94811.203125 92.548653 3973.01001 92.554573 2553.330078 93.070107 3682.110107 95.049568 1661.959961 103.054451 27672.769531 105.07 6537.890137 106.065239 4835.990234 107.049294 20278.070312 112.939903 1557.640015 115.054253 9136.05957 117.057388 41343.191406 118.065224 56706.300781 120.080803 215768.3125 129.101822 1612.420044 130.057449 1126.560059 130.064957 55925.679688 131.048965 7970.709961 136.076035 3700.280029 146.059738 4296.649902 148.075745 2774.98999 156.380646 1412.040039 164.070221 14495.280273 165.069611 3499.139893 166.076767 5613.259766 166.087418 3805.120117 176.070038 6342.450195 178.076935 5243.209961 179.085846 9243.950195 181.100952 14771.679688 184.168823 3826.860107 191.085098 23840.560547 193.101349 28365.019531 206.096313 7974.870117 208.111588 271987.0 209.096115 2036.380005 217.088318 1540.099976 218.096191 8014.439941 219.080353 6196.790039 222.602524 1609.780029 229.226669 1584.119995 236.106369 19421.369141 237.090836 1759.079956 254.116852 177231.890625 264.101379 8374.030273 282.11203 15777.419922 314.617249 1620.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016290813 PEPMASS=322.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-phenylalanine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1ccccc1)C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-15(13-9-5-2-6-10-13)16(20)18-14(17(21)22)11-12-7-3-1-4-8-12/h1-10,14-15,19H,11H2,(H,18,20)(H,21,22)/t14-,15?/m0/s1 INCHIAUX=NGIIPASORMICME-MLCCFXAWSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290813 SCANS=9840 58.130871 1358.449951 63.340542 1263.920044 65.953484 1354.359985 92.552559 4033.219971 97.681572 1356.199951 98.362312 1402.689941 142.062393 5762.299805 153.370728 1568.209961 157.025742 5008.72998 164.022324 1362.410034 175.036499 12499.700195 188.067749 2629.350098 206.04985 1823.76001 219.100113 2161.73999 220.111313 3548.199951 221.115128 12689.30957 225.035324 1423.400024 226.307968 1417.670044 233.115891 2226.639893 250.073807 3461.040039 250.141647 3177.850098 294.129944 3722.439941 322.104065 29921.880859 END IONS BEGIN IONS TITLE=CCMSLIB00016290815 PEPMASS=284.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-methionine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4S/c1-19-8-7-10(13(17)18)14-12(16)11(15)9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t10-,11?/m0/s1 INCHIAUX=MWVFSXMUSICGKE-VUWPPUDQSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290815 SCANS=9841 54.034721 2713.340088 55.018719 2654.840088 55.504509 1168.430054 56.04752 1384.060059 56.050331 55358.761719 57.16684 1240.439941 61.011471 59350.699219 61.014641 2472.580078 68.876663 1284.52002 70.338409 1259.5 72.045013 4415.959961 73.011307 3430.290039 73.200684 1382.660034 73.820023 1380.680054 74.024323 6303.589844 74.886223 1481.319946 74.990532 1474.589966 75.027 4939.140137 79.054771 14491.349609 79.241257 1360.800049 82.029152 4541.740234 83.013298 61457.96875 83.018356 2254.939941 85.011253 7520.649902 85.029053 2181.98999 87.026878 18557.470703 88.040154 3205.389893 91.054688 136353.9375 92.550339 5439.370117 100.039642 106072.226562 101.005898 18904.099609 101.023773 1926.869995 102.037483 24787.679688 102.05526 4567.649902 103.021507 30381.380859 104.053162 214536.765625 105.00045 1926.949951 105.037117 4174.939941 106.065109 12801.849609 107.049377 38671.839844 117.069923 3168.98999 118.065231 27029.509766 119.049271 3406.360107 120.08091 24214.820312 126.949211 1712.349976 131.016068 269553.375 132.080429 7066.830078 133.031631 109652.953125 133.052048 10445.139648 134.059967 25847.650391 136.0755 78345.382812 144.043961 6545.410156 144.080612 35925.710938 146.059769 42492.820312 148.042389 28179.169922 150.058212 39623.339844 160.075546 2476.449951 162.054825 13603.959961 162.091019 5981.160156 164.070206 11172.980469 166.085648 7312.259766 172.075363 46024.808594 190.049484 3320.469971 190.086014 45853.109375 192.065125 16130.160156 192.083603 19564.410156 218.060074 1698.25 218.080627 30906.980469 220.07843 28876.949219 220.095261 953.830017 227.54393 1580.48999 236.089615 8550.459961 238.064926 3200.429932 238.089203 86994.359375 266.083832 48714.21875 284.293091 5661.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290818 PEPMASS=339.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-tryptophan (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-17(12-6-2-1-3-7-12)18(23)21-16(19(24)25)10-13-11-20-15-9-5-4-8-14(13)15/h1-9,11,16-17,20,22H,10H2,(H,21,23)(H,24,25)/t16-,17?/m0/s1 INCHIAUX=XORSZKQJHMSDKK-BHWOMJMDSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290818 SCANS=9842 53.080318 1497.390015 58.047291 1205.069946 60.76936 1488.51001 70.317413 1332.050049 91.054703 16157.799805 92.551529 2987.280029 107.049156 2079.590088 115.054443 7805.149902 118.065582 7344.0 123.461403 1333.699951 130.065109 21045.779297 132.080658 6132.120117 142.064667 3134.870117 144.080643 7898.540039 146.05983 16511.240234 154.06398 2235.459961 156.067657 4138.009766 157.07576 7763.640137 158.083527 22691.619141 159.091141 8719.620117 169.075485 3559.159912 170.059464 5847.899902 171.091553 4423.819824 171.105789 2203.949951 184.465271 1700.719971 188.070419 20917.529297 203.084152 5366.850098 204.079742 4079.350098 205.087433 10749.070312 206.0961 12693.179688 208.112503 2533.949951 217.087616 3747.360107 218.096024 16878.970703 219.103683 6491.399902 220.089523 3074.409912 220.111694 146603.609375 220.128265 3067.310059 230.095825 6986.97998 232.112259 22019.830078 247.122543 14350.839844 249.13765 25393.289062 258.088623 2119.550049 262.033325 1502.069946 275.116943 3984.399902 293.127655 28398.730469 321.122894 3876.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016290820 PEPMASS=361.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-17(12-6-2-1-3-7-12)18(23)21-16(19(24)25)10-13-11-20-15-9-5-4-8-14(13)15/h1-9,11,16-17,20,22H,10H2,(H,21,23)(H,24,25)/t16-,17?/m0/s1 INCHIAUX=XORSZKQJHMSDKK-BHWOMJMDSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290820 SCANS=9843 50.642971 1189.119995 50.658718 1118.439941 59.964088 1226.73999 71.612587 1350.77002 92.552193 3121.929932 101.038727 1309.189941 129.031097 2402.290039 157.025635 10025.660156 175.036301 29826.220703 181.073242 61463.179688 185.189911 1745.01001 227.077988 8949.629883 349.827698 1589.560059 361.114899 103889.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016290822 PEPMASS=240.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-serine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](CO)C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C11H13NO5/c13-6-8(11(16)17)12-10(15)9(14)7-4-2-1-3-5-7/h1-5,8-9,13-14H,6H2,(H,12,15)(H,16,17)/t8-,9?/m0/s1 INCHIAUX=QWRMTECGVRETQC-IENPIDJESA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290822 SCANS=9844 51.386608 1012.590027 54.849689 1117.880005 58.26712 1102.76001 60.0452 21947.060547 65.883171 1133.890015 79.05481 55737.070312 85.946823 1239.060059 88.039726 19152.410156 91.054749 10820.150391 92.549583 4928.220215 95.049408 6871.310059 106.05011 110767.960938 107.04937 80500.898438 120.080559 2824.820068 122.026337 2727.48999 132.651932 1623.27002 135.043915 190096.90625 136.076431 1297.26001 148.075409 11894.570312 153.054596 4603.040039 160.867096 1266.589966 164.815475 1191.900024 176.071411 2002.290039 194.081039 49518.070312 195.112457 1520.51001 240.086319 12421.80957 240.124756 1651.48999 240.170395 2259.850098 260.005402 1417.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016290824 PEPMASS=240.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-serine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(N[C@@H](CO)C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C11H13NO5/c13-6-8(11(16)17)12-10(15)9(14)7-4-2-1-3-5-7/h1-5,8-9,13-14H,6H2,(H,12,15)(H,16,17)/t8-,9?/m0/s1 INCHIAUX=QWRMTECGVRETQC-IENPIDJESA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290824 SCANS=9845 52.93816 1019.530029 60.04504 4005.540039 70.029358 3732.209961 74.61071 1029.689941 76.022087 1388.98999 79.054932 1872.599976 88.039841 146550.546875 88.0448 2197.75 88.047623 2121.73999 88.057228 1222.859985 91.054741 24573.320312 92.550842 2981.679932 101.480186 1379.030029 106.050034 5331.259766 107.049133 3998.669922 118.065178 3958.419922 120.081108 8349.240234 122.026802 4895.439941 122.719101 1208.400024 129.062454 1282.099976 130.064972 1435.0 148.075516 20665.449219 149.287155 1296.339966 170.93515 1331.420044 176.069992 2365.050049 194.081024 80302.257812 194.095428 1096.430054 195.112625 2038.599976 222.076172 3489.600098 240.17038 1780.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016290826 PEPMASS=309.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)C(O)c1ccccc1 INCHI=InChI=1S/C14H20N4O4/c15-10(13(21)22)7-4-8-18(14(16)17)12(20)11(19)9-5-2-1-3-6-9/h1-3,5-6,10-11,19H,4,7-8,15H2,(H3,16,17)(H,21,22)/t10-,11?/m0/s1 INCHIAUX=XORVINGMXHEIKA-VUWPPUDQSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290826 SCANS=9846 54.41103 1484.680054 60.05368 1753.280029 60.056419 18845.310547 66.523247 1331.900024 70.06205 3510.52002 70.065849 91707.421875 70.069351 1617.420044 71.049667 4770.089844 72.081596 9115.099609 76.433594 1674.98999 79.05484 7220.830078 79.932373 1411.170044 88.076317 1816.599976 91.054741 5039.540039 92.550011 3078.23999 94.02726 1485.609985 95.060547 3507.169922 97.076347 4095.77002 98.060097 1542.76001 99.091873 2511.879883 106.065399 145776.625 106.071587 2220.929932 106.075943 2456.459961 107.04924 9016.599609 112.087143 22513.089844 112.32177 1443.02002 113.070923 4776.120117 114.102501 4204.279785 115.086884 15525.110352 116.070686 51436.769531 118.065468 11224.389648 130.064835 2582.98999 130.097275 23378.310547 131.08548 8161.689941 132.080521 6588.140137 133.096359 1863.859985 134.059845 10432.769531 141.065994 4131.22998 146.059494 2816.02002 148.086929 1531.189941 157.108093 5468.439941 157.787689 1833.670044 158.092926 34034.210938 160.075333 3536.360107 160.111893 18540.650391 162.054626 5290.200195 175.118729 180899.140625 176.081818 5053.899902 176.107254 2020.060059 185.105026 2871.429932 186.091537 11951.129883 188.107056 2313.600098 195.089417 1644.75 196.072159 11472.0 200.117889 17824.689453 201.101349 4062.080078 202.133408 17208.779297 203.117355 33604.109375 204.101608 41712.589844 204.120346 2361.25 218.128433 1923.219971 221.128281 4928.209961 228.112488 3590.689941 231.11264 16250.660156 232.095963 10631.799805 236.052841 1647.780029 246.123245 265501.65625 248.401184 1705.199951 249.121979 7323.879883 250.10582 12419.19043 274.11792 93019.007812 291.143616 8020.660156 292.128754 3189.26001 309.080261 2177.159912 309.154968 345100.71875 309.229156 2415.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016290828 PEPMASS=309.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)C(O)c1ccccc1 INCHI=InChI=1S/C14H20N4O4/c15-10(13(21)22)7-4-8-18(14(16)17)12(20)11(19)9-5-2-1-3-6-9/h1-3,5-6,10-11,19H,4,7-8,15H2,(H3,16,17)(H,21,22)/t10-,11?/m0/s1 INCHIAUX=XORVINGMXHEIKA-VUWPPUDQSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290828 SCANS=9847 53.939072 1327.819946 57.68029 1303.219971 60.053749 1537.280029 60.056431 19381.269531 70.065811 94794.773438 71.049728 5521.189941 72.081238 7434.220215 74.024406 1560.410034 79.054688 6385.430176 82.065529 2226.419922 91.054642 4668.350098 92.548424 1910.650024 95.060669 3612.320068 97.076302 3533.169922 98.060211 2115.51001 99.044029 1465.459961 99.09185 4042.01001 101.208328 1574.859985 105.03405 2149.5 106.065369 149709.375 106.070869 1827.939941 107.049187 5993.740234 111.041023 1487.410034 112.087151 28793.929688 113.070992 3532.149902 114.102547 3849.350098 115.086723 14533.490234 116.070679 47847.890625 118.065376 9129.830078 129.112274 1834.380005 130.097519 28358.369141 131.085342 6337.310059 132.044235 1932.300049 132.080261 5645.47998 134.059738 12187.879883 141.065765 2730.300049 143.082657 1652.52002 153.743958 1603.959961 157.108383 6089.410156 158.092941 28943.080078 160.074966 2632.25 160.111893 22305.630859 162.054398 4887.689941 165.138535 2884.959961 166.141739 4278.990234 175.118698 192081.15625 176.081818 3777.889893 176.10582 2085.75 185.10556 1737.060059 186.091049 9485.610352 196.071594 12443.889648 200.118149 17556.490234 201.101746 2713.469971 202.133163 23021.259766 203.117325 32609.050781 204.101578 43643.941406 206.116577 1846.369995 221.128418 5546.009766 228.112427 5673.129883 231.11235 21060.289062 232.096832 10867.469727 246.123154 279903.59375 249.123108 10436.889648 249.157684 1759.680054 250.107025 15741.719727 263.149414 1824.880005 267.133331 2895.790039 274.11795 96640.929688 279.153687 1511.140015 291.144958 5919.390137 292.127869 2278.909912 294.54364 1801.48999 309.154907 383174.5 END IONS BEGIN IONS TITLE=CCMSLIB00016290830 PEPMASS=266.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)8-11(14(18)19)15-13(17)12(16)10-6-4-3-5-7-10/h3-7,9,11-12,16H,8H2,1-2H3,(H,15,17)(H,18,19)/t11-,12?/m0/s1 INCHIAUX=AGIZAEJHFQQSHN-PXYINDEMSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290830 SCANS=9848 51.01965 1260.030029 56.05035 1625.98999 57.07085 2309.51001 58.0658 2426.399902 67.055 6505.890137 69.070602 59622.21875 74.02433 4772.149902 79.054832 36936.480469 83.862907 1359.780029 84.08136 166168.5 85.065453 2776.949951 86.096977 398073.75 91.054733 157290.8125 91.063019 2500.350098 92.553146 2578.610107 93.806961 1619.880005 95.04969 19379.650391 102.091431 1952.030029 103.05455 6280.490234 105.070183 5437.259766 106.065422 161801.0625 107.049454 64367.78125 112.076241 2067.629883 113.059959 48092.578125 115.053909 2261.830078 117.070084 54039.449219 118.065353 20949.150391 119.049202 4859.410156 124.075951 2466.090088 129.069489 12934.19043 130.086227 167252.6875 131.048996 3364.699951 131.085556 6353.939941 132.080582 14752.589844 132.10199 23603.560547 133.052216 2484.209961 134.059937 11264.330078 136.075531 41117.089844 142.078003 3282.080078 145.064896 14439.040039 145.089813 3026.389893 145.100967 11690.30957 146.059738 8958.589844 157.101105 9314.980469 159.116653 37613.730469 164.081528 3446.790039 174.096634 2392.47998 174.127548 501014.96875 176.107224 1777.199951 192.065109 1571.329956 202.12233 214030.34375 217.190826 1989.709961 220.088593 3847.51001 220.132889 651935.125 220.17717 5213.310059 230.11731 23336.339844 236.635025 1614.290039 248.127792 69211.90625 248.148804 1267.280029 289.742432 1621.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016290832 PEPMASS=266.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)8-11(14(18)19)15-13(17)12(16)10-6-4-3-5-7-10/h3-7,9,11-12,16H,8H2,1-2H3,(H,15,17)(H,18,19)/t11-,12?/m0/s1 INCHIAUX=AGIZAEJHFQQSHN-PXYINDEMSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290832 SCANS=9849 51.356621 975.679993 69.070503 7000.609863 72.128113 1076.75 79.054642 4694.430176 79.784027 1291.02002 82.137802 1334.040039 84.081337 19772.060547 86.096947 43196.660156 91.054741 23134.009766 92.547379 2613.610107 92.552834 3226.469971 95.049133 3215.370117 106.065407 17989.910156 107.049263 7641.910156 113.059738 5721.470215 115.725113 1196.890015 115.908829 1337.640015 117.069679 5335.419922 118.064972 3003.340088 118.203934 1361.089966 130.086258 20344.669922 132.08078 2624.100098 132.10144 1593.890015 134.060028 1973.98999 136.075562 4331.669922 145.101227 2442.879883 146.059296 1979.640015 159.116196 4073.189941 164.080597 1464.380005 174.127487 54427.121094 174.139267 1211.459961 176.081635 1761.319946 202.122421 22854.720703 220.11113 2688.870117 220.132767 71335.59375 248.12851 7879.140137 282.377899 1506.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016290834 PEPMASS=288.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Mandelic acid_L-leucine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)8-11(14(18)19)15-13(17)12(16)10-6-4-3-5-7-10/h3-7,9,11-12,16H,8H2,1-2H3,(H,15,17)(H,18,19)/t11-,12?/m0/s1 INCHIAUX=AGIZAEJHFQQSHN-PXYINDEMSA-N PUBMED=Mandelic_Acid_Amino_Acid.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290834 SCANS=9850 91.825783 1236.02002 92.54718 4764.359863 92.553741 7101.740234 106.364616 1657.359985 113.741547 1354.26001 157.025497 4827.910156 175.036118 26410.779297 181.84169 1314.02002 219.547043 1773.709961 288.119812 36383.648438 288.146545 1071.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016290836 PEPMASS=208.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_glycine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CNC(=O)CCc1ccccc1 INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290836 SCANS=9851 50.014091 2849.860107 50.016178 9353.070312 51.023998 26243.769531 53.039459 7733.569824 63.023811 10477.919922 64.031868 4274.430176 65.039352 10681.5 74.060226 2771.100098 74.097633 5258.890137 76.023148 5449.129883 76.02829 11146.0 76.030869 36729.550781 76.032784 23354.109375 76.039932 4997745.5 76.047157 29587.0 76.049004 33084.601562 76.051537 10156.259766 76.059174 5472.209961 77.038788 68960.46875 78.046959 9229.540039 79.050972 4889.810059 79.054771 335737.21875 89.039322 5339.970215 91.03952 6504.02002 91.054672 1798702.875 92.550911 7341.5 95.049477 113986.90625 95.05587 4555.399902 103.048813 5609.779785 103.054604 273233.09375 104.063332 6075.660156 104.589844 7267.850098 105.043068 21993.410156 105.046753 41313.699219 105.051247 58683.429688 105.055527 202191.4375 105.058449 190208.453125 105.070099 24609234.0 105.081886 97815.148438 105.084923 168273.09375 105.089127 56656.191406 105.093323 24820.310547 105.097672 9132.669922 105.101601 21721.349609 105.180161 5571.899902 105.553627 7387.549805 115.054207 6311.430176 119.049553 12525.269531 120.081589 6495.410156 133.064636 1249958.25 135.067886 8723.509766 136.074509 20529.679688 144.0811 9100.459961 146.097244 18390.5 150.126587 6009.319824 151.073792 15467.169922 162.055618 8629.759766 162.090073 7492.72998 164.106064 5327.450195 178.158707 14589.320312 190.086273 61976.058594 208.080994 3807.280029 208.096451 224889.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016290838 PEPMASS=307.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)CCc1ccccc1 INCHI=InChI=1S/C15H22N4O3/c16-12(14(21)22)7-4-10-19(15(17)18)13(20)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,16H2,(H3,17,18)(H,21,22)/t12-/m0/s1 INCHIAUX=QQDQXVRSIGBKGX-LBPRGKRZSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290838 SCANS=9852 53.5718 336253.25 60.05645 7163421.5 69.603073 339456.375 69.607292 363962.625 70.065826 47325296.0 70.068878 630149.5 70.069862 531516.5625 71.04982 5036010.0 72.081497 7600662.0 74.024338 1508320.25 74.809853 399594.6875 78.477013 366165.1875 79.054657 633482.1875 88.076202 2239701.25 91.054657 6015639.5 92.550903 3255914.75 95.060753 2933498.0 97.07634 4502897.0 98.060448 781303.0 99.044403 569707.0 103.05439 950765.0625 105.070137 80616256.0 112.029449 462727.71875 112.087112 31728854.0 112.098793 598073.625 113.071129 9323723.0 114.054916 720417.8125 114.102768 8431661.0 115.086708 28799138.0 116.070717 46596896.0 129.11322 729485.75 130.097366 12315076.0 132.080704 1510240.75 133.064682 9615572.0 133.096939 1165626.625 140.081497 1660186.75 141.065506 2519228.0 146.166428 469071.8125 150.091217 10522754.0 150.102921 740409.6875 157.108139 3511026.25 158.092178 98808608.0 159.076157 3323437.25 175.118683 52238636.0 201.138123 1056639.75 202.122162 3550924.25 203.153732 1295780.875 204.137817 6315877.0 220.132889 840600.25 229.13353 4031466.25 230.117477 1143115.875 244.14357 3142069.0 245.12973 578085.0625 246.159866 772332.5625 247.143646 22843452.0 248.127625 57795496.0 265.153198 1000964.25 272.138977 1604611.125 273.123016 799382.0625 289.165558 5030979.5 290.14917 47203116.0 307.101868 1539507.25 307.119446 757168.375 307.175659 213390624.0 307.24826 1409924.25 327.847626 423460.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016290840 PEPMASS=329.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)CCc1ccccc1 INCHI=InChI=1S/C15H22N4O3/c16-12(14(21)22)7-4-10-19(15(17)18)13(20)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,16H2,(H3,17,18)(H,21,22)/t12-/m0/s1 INCHIAUX=QQDQXVRSIGBKGX-LBPRGKRZSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290840 SCANS=9853 55.092789 1684.430054 69.94062 1970.48999 70.065659 3768.689941 83.060631 2410.530029 86.09668 3412.75 91.791344 2247.439941 92.550529 4403.72998 104.165077 2161.850098 105.601242 1889.839966 107.527893 2106.290039 111.091454 9161.540039 112.086983 2765.310059 129.101517 2676.560059 134.069061 9451.450195 137.068344 69397.320312 138.052551 3731.030029 151.095184 22415.580078 157.108215 4264.72998 159.266876 1846.609985 162.063736 9585.919922 168.149185 8434.94043 170.165131 15389.580078 172.072556 2254.919922 173.056915 4406.259766 179.090027 140671.25 179.102493 1384.890015 180.073898 16620.429688 182.165375 3089.219971 197.100708 14016.589844 212.763351 2493.52002 213.158951 5003.910156 227.221878 4271.209961 236.670914 1965.839966 258.218689 2823.02002 268.141144 5212.52002 269.125427 650255.75 270.07959 4175.180176 270.109192 85021.640625 280.629364 2359.030029 285.168213 5456.009766 287.13623 15511.490234 311.147125 275723.53125 312.131134 110066.53125 312.168152 3942.0 329.157562 407651.8125 329.222198 3895.699951 329.235443 2224.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016290842 PEPMASS=252.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-threonine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@@H](O)[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-9(15)12(13(17)18)14-11(16)8-7-10-5-3-2-4-6-10/h2-6,9,12,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9-,12+/m1/s1 INCHIAUX=GNIUYXYRTANPLU-SKDRFNHKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290842 SCANS=9854 50.41383 75126.679688 56.05032 5180188.5 56.053108 171294.265625 57.034328 333211.25 57.703251 82780.070312 59.11533 64345.980469 59.256149 71668.476562 62.21492 78633.257812 63.73764 77032.40625 69.246918 73545.929688 71.992393 72063.1875 74.060707 19536478.0 77.038963 112023.648438 79.054787 665212.4375 80.779228 75066.726562 84.044937 833697.625 88.406677 75446.1875 91.048981 178615.328125 91.054703 3894847.5 92.552803 245887.421875 95.049408 172391.640625 95.066833 73471.398438 95.37352 74868.882812 96.283638 89924.859375 102.055267 24227648.0 102.068832 139696.671875 103.054527 642036.875 103.850906 72908.867188 105.055618 274621.34375 105.070152 53401660.0 105.081497 280155.84375 105.084961 379292.875 105.093323 107828.5625 109.307663 82045.507812 117.998619 88718.96875 120.06559 49943236.0 120.083542 394190.90625 133.064621 2250633.0 139.546616 98424.476562 186.530884 83680.46875 188.106674 1532041.5 206.117203 1687954.875 216.101242 453439.96875 234.111969 2758646.0 245.417252 83897.210938 252.122208 816492.25 END IONS BEGIN IONS TITLE=CCMSLIB00016290844 PEPMASS=274.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-threonine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@@H](O)[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-9(15)12(13(17)18)14-11(16)8-7-10-5-3-2-4-6-10/h2-6,9,12,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t9-,12+/m1/s1 INCHIAUX=GNIUYXYRTANPLU-SKDRFNHKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290844 SCANS=9855 51.03289 18069.710938 61.76144 22723.830078 77.384216 20424.25 78.588623 19090.189453 87.081619 25310.339844 92.55088 169041.703125 103.338181 24932.710938 110.513969 24380.359375 116.86866 24203.480469 126.323257 20802.740234 142.047363 803006.6875 173.056961 185813.046875 177.890579 24908.730469 196.636292 21070.160156 212.104141 148069.515625 222.486847 22263.429688 228.953705 23541.589844 230.078278 38759.058594 249.833694 23775.009766 256.093658 441330.0 271.753632 21711.169922 274.10437 4723515.5 282.957306 29483.890625 299.428894 25325.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016290846 PEPMASS=307.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N4O3/c16-15(17)18-10-4-7-12(14(21)22)19-13(20)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)(H,21,22)(H4,16,17,18)/t12-/m0/s1 INCHIAUX=JOBOHKGJZQOBLW-LBPRGKRZSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290846 SCANS=9856 53.5718 336253.25 60.05645 7163421.5 69.603073 339456.375 69.607292 363962.625 70.065826 47325296.0 70.068878 630149.5 70.069862 531516.5625 71.04982 5036010.0 72.081497 7600662.0 74.024338 1508320.25 74.809853 399594.6875 78.477013 366165.1875 79.054657 633482.1875 88.076202 2239701.25 91.054657 6015639.5 92.550903 3255914.75 95.060753 2933498.0 97.07634 4502897.0 98.060448 781303.0 99.044403 569707.0 103.05439 950765.0625 105.070137 80616256.0 112.029449 462727.71875 112.087112 31728854.0 112.098793 598073.625 113.071129 9323723.0 114.054916 720417.8125 114.102768 8431661.0 115.086708 28799138.0 116.070717 46596896.0 129.11322 729485.75 130.097366 12315076.0 132.080704 1510240.75 133.064682 9615572.0 133.096939 1165626.625 140.081497 1660186.75 141.065506 2519228.0 146.166428 469071.8125 150.091217 10522754.0 150.102921 740409.6875 157.108139 3511026.25 158.092178 98808608.0 159.076157 3323437.25 175.118683 52238636.0 201.138123 1056639.75 202.122162 3550924.25 203.153732 1295780.875 204.137817 6315877.0 220.132889 840600.25 229.13353 4031466.25 230.117477 1143115.875 244.14357 3142069.0 245.12973 578085.0625 246.159866 772332.5625 247.143646 22843452.0 248.127625 57795496.0 265.153198 1000964.25 272.138977 1604611.125 273.123016 799382.0625 289.165558 5030979.5 290.14917 47203116.0 307.101868 1539507.25 307.119446 757168.375 307.175659 213390624.0 307.24826 1409924.25 327.847626 423460.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016290848 PEPMASS=329.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N4O3/c16-15(17)18-10-4-7-12(14(21)22)19-13(20)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,19,20)(H,21,22)(H4,16,17,18)/t12-/m0/s1 INCHIAUX=JOBOHKGJZQOBLW-LBPRGKRZSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290848 SCANS=9857 55.092789 1684.430054 69.94062 1970.48999 70.065659 3768.689941 83.060631 2410.530029 86.09668 3412.75 91.791344 2247.439941 92.550529 4403.72998 104.165077 2161.850098 105.601242 1889.839966 107.527893 2106.290039 111.091454 9161.540039 112.086983 2765.310059 129.101517 2676.560059 134.069061 9451.450195 137.068344 69397.320312 138.052551 3731.030029 151.095184 22415.580078 157.108215 4264.72998 159.266876 1846.609985 162.063736 9585.919922 168.149185 8434.94043 170.165131 15389.580078 172.072556 2254.919922 173.056915 4406.259766 179.090027 140671.25 179.102493 1384.890015 180.073898 16620.429688 182.165375 3089.219971 197.100708 14016.589844 212.763351 2493.52002 213.158951 5003.910156 227.221878 4271.209961 236.670914 1965.839966 258.218689 2823.02002 268.141144 5212.52002 269.125427 650255.75 270.07959 4175.180176 270.109192 85021.640625 280.629364 2359.030029 285.168213 5456.009766 287.13623 15511.490234 311.147125 275723.53125 312.131134 110066.53125 312.168152 3942.0 329.157562 407651.8125 329.222198 3895.699951 329.235443 2224.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016290850 PEPMASS=264.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-3-11(2)14(15(18)19)16-13(17)10-9-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,14-/m0/s1 INCHIAUX=YUGCMFYELUDTCA-FZMZJTMJSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290850 SCANS=9858 59.560902 1293.709961 61.972881 1032.439941 63.001629 1036.060059 69.070343 4517.22998 70.027931 1185.910034 79.1539 1038.219971 84.7211 1141.699951 86.096947 115292.046875 86.101593 1092.319946 86.10257 1258.060059 86.275208 1199.369995 89.242989 1222.119995 91.054543 7409.560059 92.546547 1241.439941 92.552307 2683.419922 103.05455 1401.920044 104.053177 1998.079956 105.070129 77121.21875 130.347122 1503.329956 132.101837 48812.890625 132.111862 2520.02002 133.064499 1789.709961 159.400803 1523.619995 166.608093 1368.160034 190.301193 1436.180054 218.153442 16572.259766 219.160461 1816.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016290852 PEPMASS=264.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-3-11(2)14(15(18)19)16-13(17)10-9-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,14-/m0/s1 INCHIAUX=YUGCMFYELUDTCA-FZMZJTMJSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290852 SCANS=9859 51.762379 64115.980469 54.282089 69716.492188 56.050339 80582.773438 60.544601 66991.09375 69.070587 1531939.375 75.472359 68270.34375 77.039101 109100.15625 79.054848 731923.125 83.557587 72018.78125 86.080147 107895.8125 86.082893 139413.28125 86.086212 496004.6875 86.096962 66554408.0 86.105324 243670.765625 86.107933 478887.625 91.048988 194575.46875 91.054688 3877793.25 92.549469 198087.390625 94.304169 72118.921875 95.049454 354986.71875 100.378113 74030.0 100.97596 77660.101562 103.054337 678813.4375 105.055527 362904.65625 105.070168 52452328.0 105.085022 369683.09375 110.076576 82433.617188 132.081146 292208.625 132.08577 161546.15625 132.101807 39451896.0 132.122253 228070.671875 133.064621 1706262.625 159.559662 91838.617188 218.15361 7425259.5 218.184433 110584.6875 228.222092 85379.296875 246.148102 299567.46875 264.159271 465996.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290855 PEPMASS=264.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-3-11(2)14(15(18)19)16-13(17)10-9-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,14-/m0/s1 INCHIAUX=YUGCMFYELUDTCA-FZMZJTMJSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:3783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290855 SCANS=9860 50.562168 996.320007 51.867901 993.619995 52.216141 1102.040039 52.723549 1103.609985 52.819191 1062.079956 54.379871 1195.609985 69.070381 4138.47998 86.096939 138727.59375 86.10157 1044.22998 86.102882 1249.790039 89.779083 1498.0 91.054443 5721.509766 92.549751 2113.800049 94.856491 1213.099976 103.054047 2434.830078 103.122917 1248.640015 105.070122 102501.023438 105.076233 1511.209961 132.101791 79010.992188 132.111923 2732.689941 133.064697 4889.660156 134.195953 1233.469971 170.164261 1254.380005 218.153549 15441.709961 257.941132 1703.160034 264.158813 1353.170044 264.646576 1464.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016290857 PEPMASS=286.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-3-11(2)14(15(18)19)16-13(17)10-9-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,14-/m0/s1 INCHIAUX=YUGCMFYELUDTCA-FZMZJTMJSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290857 SCANS=9861 57.41729 1158.109985 64.207069 1199.150024 65.923027 1397.47998 71.53437 2591.669922 78.675011 1272.47998 83.967018 1309.420044 86.097382 1481.920044 90.103012 1443.599976 92.549652 4022.679932 108.078697 7522.069824 111.080017 1623.349976 137.244492 1406.589966 154.083603 11374.879883 169.013351 1505.52002 173.057083 146916.921875 195.249939 1365.140015 240.134186 1478.910034 286.140778 772742.8125 286.206177 5727.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290859 PEPMASS=286.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-isoleucine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-3-11(2)14(15(18)19)16-13(17)10-9-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,14-/m0/s1 INCHIAUX=YUGCMFYELUDTCA-FZMZJTMJSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290859 SCANS=9862 71.534462 37597.609375 71.904282 20944.900391 92.55159 61484.089844 108.0784 69843.726562 115.021408 19368.589844 116.045372 29880.279297 124.57383 25821.160156 154.083435 172017.109375 173.057007 1175265.125 232.239273 27220.660156 286.140656 10583880.0 286.206482 80460.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016290861 PEPMASS=298.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-phenylalanine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H19NO3/c20-17(12-11-14-7-3-1-4-8-14)19-16(18(21)22)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=PKOVGZQJPDDEJO-INIZCTEOSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290861 SCANS=9863 50.265339 15521.120117 50.8521 13805.780273 51.024021 41398.761719 52.760181 16096.019531 65.039337 18178.240234 65.383751 15364.759766 77.039513 76303.992188 79.054802 232919.671875 84.131813 19699.539062 91.048882 38280.78125 91.054741 1024289.0 92.547417 102484.6875 92.554039 88570.90625 93.070267 227761.8125 95.049522 108450.546875 103.054573 1141525.5 105.046204 25631.480469 105.051643 30572.289062 105.055733 66788.75 105.070213 11124803.0 105.081444 49874.371094 105.085007 83695.273438 107.049393 356297.96875 120.053146 27975.169922 120.063004 201271.40625 120.08094 35406016.0 120.099083 245159.59375 120.114212 34649.109375 131.049072 762858.8125 133.064606 237849.46875 148.075241 27584.810547 149.059647 625018.4375 149.071991 25958.359375 166.048523 40372.839844 166.057129 103334.671875 166.062729 83317.367188 166.086105 14868622.0 166.109421 77731.726562 166.115143 107825.617188 166.140274 27241.199219 233.197937 21343.400391 252.137909 312644.59375 280.13208 20306.359375 298.142548 64738.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016290862 PEPMASS=320.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-phenylalanine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H19NO3/c20-17(12-11-14-7-3-1-4-8-14)19-16(18(21)22)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=PKOVGZQJPDDEJO-INIZCTEOSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290862 SCANS=9864 56.68565 1542.869995 91.054649 1914.25 92.549767 5127.209961 105.069901 4580.290039 106.073357 4059.879883 121.100891 1575.849976 130.065414 1665.170044 132.080811 2590.73999 133.083862 2558.550049 142.062607 7013.279785 159.091263 17615.990234 160.095062 13378.040039 169.075714 3409.48999 170.059525 3867.379883 170.079407 3896.100098 171.062866 5197.430176 173.056915 17161.789062 182.474365 1493.280029 187.086365 4147.069824 188.067947 12286.950195 188.089249 3766.709961 274.142914 2294.169922 292.151398 4433.839844 292.18338 1828.109985 297.058594 1451.069946 320.124878 195372.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016290864 PEPMASS=307.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-arginine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCc1ccccc1 INCHI=InChI=1S/C15H22N4O3/c16-12(14(21)22)7-4-10-18-15(17)19-13(20)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,16H2,(H,21,22)(H3,17,18,19,20)/t12-/m0/s1 INCHIAUX=HTPOIOUHGTWUOW-LBPRGKRZSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290864 SCANS=9865 53.5718 336253.25 60.05645 7163421.5 69.603073 339456.375 69.607292 363962.625 70.065826 47325296.0 70.068878 630149.5 70.069862 531516.5625 71.04982 5036010.0 72.081497 7600662.0 74.024338 1508320.25 74.809853 399594.6875 78.477013 366165.1875 79.054657 633482.1875 88.076202 2239701.25 91.054657 6015639.5 92.550903 3255914.75 95.060753 2933498.0 97.07634 4502897.0 98.060448 781303.0 99.044403 569707.0 103.05439 950765.0625 105.070137 80616256.0 112.029449 462727.71875 112.087112 31728854.0 112.098793 598073.625 113.071129 9323723.0 114.054916 720417.8125 114.102768 8431661.0 115.086708 28799138.0 116.070717 46596896.0 129.11322 729485.75 130.097366 12315076.0 132.080704 1510240.75 133.064682 9615572.0 133.096939 1165626.625 140.081497 1660186.75 141.065506 2519228.0 146.166428 469071.8125 150.091217 10522754.0 150.102921 740409.6875 157.108139 3511026.25 158.092178 98808608.0 159.076157 3323437.25 175.118683 52238636.0 201.138123 1056639.75 202.122162 3550924.25 203.153732 1295780.875 204.137817 6315877.0 220.132889 840600.25 229.13353 4031466.25 230.117477 1143115.875 244.14357 3142069.0 245.12973 578085.0625 246.159866 772332.5625 247.143646 22843452.0 248.127625 57795496.0 265.153198 1000964.25 272.138977 1604611.125 273.123016 799382.0625 289.165558 5030979.5 290.14917 47203116.0 307.101868 1539507.25 307.119446 757168.375 307.175659 213390624.0 307.24826 1409924.25 327.847626 423460.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016290865 PEPMASS=329.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-arginine (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCc1ccccc1 INCHI=InChI=1S/C15H22N4O3/c16-12(14(21)22)7-4-10-18-15(17)19-13(20)9-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,16H2,(H,21,22)(H3,17,18,19,20)/t12-/m0/s1 INCHIAUX=HTPOIOUHGTWUOW-LBPRGKRZSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290865 SCANS=9866 55.092789 1684.430054 69.94062 1970.48999 70.065659 3768.689941 83.060631 2410.530029 86.09668 3412.75 91.791344 2247.439941 92.550529 4403.72998 104.165077 2161.850098 105.601242 1889.839966 107.527893 2106.290039 111.091454 9161.540039 112.086983 2765.310059 129.101517 2676.560059 134.069061 9451.450195 137.068344 69397.320312 138.052551 3731.030029 151.095184 22415.580078 157.108215 4264.72998 159.266876 1846.609985 162.063736 9585.919922 168.149185 8434.94043 170.165131 15389.580078 172.072556 2254.919922 173.056915 4406.259766 179.090027 140671.25 179.102493 1384.890015 180.073898 16620.429688 182.165375 3089.219971 197.100708 14016.589844 212.763351 2493.52002 213.158951 5003.910156 227.221878 4271.209961 236.670914 1965.839966 258.218689 2823.02002 268.141144 5212.52002 269.125427 650255.75 270.07959 4175.180176 270.109192 85021.640625 280.629364 2359.030029 285.168213 5456.009766 287.13623 15511.490234 311.147125 275723.53125 312.131134 110066.53125 312.168152 3942.0 329.157562 407651.8125 329.222198 3895.699951 329.235443 2224.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016290867 PEPMASS=250.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-valine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO3/c1-10(2)13(14(17)18)15-12(16)9-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t13-/m0/s1 INCHIAUX=QCSHUNOZULVRRJ-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290867 SCANS=9867 52.221062 143458.03125 52.607361 160628.25 53.039471 181552.8125 53.625278 174322.140625 55.05508 4298407.5 56.050121 231635.828125 57.058182 388992.21875 72.07312 703684.9375 72.074829 649784.0 72.081482 126983096.0 72.088127 793355.625 72.089851 1032294.0625 72.092079 256074.40625 77.039162 176915.609375 79.05484 1646434.375 91.048927 428771.40625 91.054718 9706858.0 91.059189 221832.328125 92.552292 1005600.375 95.049561 450099.375 103.054451 1904609.75 105.055603 665059.4375 105.07019 138244080.0 105.081482 670347.1875 105.0849 1045421.0 118.08638 91646808.0 118.103737 736095.125 132.080704 210626.75 133.064743 5364443.0 146.097366 215553.265625 151.074692 212074.1875 201.679382 162592.515625 204.138 19852072.0 204.153732 229641.96875 204.165939 299515.5 232.131927 1042245.9375 250.143143 1665807.125 264.297302 186890.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016290870 PEPMASS=250.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-valine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO3/c1-10(2)13(14(17)18)15-12(16)9-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t13-/m0/s1 INCHIAUX=QCSHUNOZULVRRJ-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290870 SCANS=9868 50.80426 2435.560059 55.05505 20531.5 56.05035 46182.398438 59.050049 5729.919922 60.851521 2200.459961 66.873001 2490.23999 72.081627 4884.220215 78.046898 2563.219971 79.054832 14518.980469 82.065758 19886.179688 83.049759 15577.480469 91.04895 4991.600098 91.054688 112246.710938 92.547363 4639.790039 92.552841 6167.5 95.049721 3348.840088 100.043587 3104.060059 100.050682 5340.029785 100.05471 6755.149902 100.062363 35019.578125 100.065193 28697.820312 100.076073 4780177.0 100.08699 24097.630859 100.089729 33506.640625 100.093643 13140.740234 100.10498 4141.540039 101.060028 209646.265625 103.054413 12550.740234 105.055733 6992.629883 105.070152 1129156.625 118.086372 283431.59375 133.064606 31917.789062 150.416061 3181.360107 156.961075 2503.570068 176.2686 2873.620117 224.997498 2914.959961 229.852081 3253.429932 232.134521 5005.839844 250.143539 57047.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016290872 PEPMASS=272.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-valine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO3/c1-10(2)13(14(17)18)15-12(16)9-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t13-/m0/s1 INCHIAUX=QCSHUNOZULVRRJ-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290872 SCANS=9869 52.674438 23192.759766 53.21571 25034.990234 54.30349 24666.380859 71.924118 23797.759766 82.303131 25017.390625 92.552223 75694.257812 94.063454 43913.140625 99.767967 24205.580078 110.852837 23362.679688 118.975479 24193.490234 140.06781 91659.257812 173.057083 1243003.875 272.125183 8454798.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290873 PEPMASS=248.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-proline (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)[C@@H]1CCCN1C(=O)CCc1ccccc1 INCHI=InChI=1S/C14H17NO3/c16-13(9-8-11-5-2-1-3-6-11)15-10-4-7-12(15)14(17)18/h1-3,5-6,12H,4,7-10H2,(H,17,18)/t12-/m0/s1 INCHIAUX=YQFFDJLZZJRSFG-LBPRGKRZSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290873 SCANS=9870 64.777397 149773.375 65.748627 188539.703125 66.534599 166359.5 68.050034 247497.28125 70.057953 530175.375 70.065842 77139416.0 70.071968 274889.625 70.073898 633093.875 74.354683 177885.59375 74.74057 190292.953125 77.039307 208923.71875 79.054642 1400425.0 79.563957 176151.421875 88.262878 186845.1875 91.048973 391451.75 91.05471 6877740.5 91.060204 368507.53125 92.546898 503533.625 92.553162 1086315.375 95.04969 423928.03125 98.172256 153682.140625 103.054367 1240920.625 105.055763 570735.375 105.07016 94672776.0 116.053818 909284.75 116.057549 1045138.875 116.070732 156459280.0 116.088097 991563.5 116.092453 307899.78125 133.064575 2566618.0 139.458923 212374.046875 202.122269 17477174.0 230.117447 618092.625 248.127609 19474828.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290876 PEPMASS=248.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-proline (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)[C@@H]1CCCN1C(=O)CCc1ccccc1 INCHI=InChI=1S/C14H17NO3/c16-13(9-8-11-5-2-1-3-6-11)15-10-4-7-12(15)14(17)18/h1-3,5-6,12H,4,7-10H2,(H,17,18)/t12-/m0/s1 INCHIAUX=YQFFDJLZZJRSFG-LBPRGKRZSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:3787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290876 SCANS=9871 56.066792 966.97998 68.702797 1295.969971 70.061996 2732.040039 70.065811 62905.109375 82.994202 1070.699951 83.150787 1084.189941 86.499779 1075.449951 91.054497 4719.430176 92.551781 3092.919922 93.947762 1568.959961 100.962883 1239.02002 105.063057 2548.51001 105.070152 65677.226562 112.436951 1146.060059 116.053223 1244.219971 116.070717 125732.757812 116.077667 1772.22998 124.086769 2103.629883 133.065002 2414.719971 156.832413 1213.189941 196.931366 2799.209961 202.122253 12093.860352 210.568619 1478.069946 224.927124 10835.209961 248.127243 14384.580078 257.126862 1293.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016290878 PEPMASS=270.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)[C@@H]1CCCN1C(=O)CCc1ccccc1 INCHI=InChI=1S/C14H17NO3/c16-13(9-8-11-5-2-1-3-6-11)15-10-4-7-12(15)14(17)18/h1-3,5-6,12H,4,7-10H2,(H,17,18)/t12-/m0/s1 INCHIAUX=YQFFDJLZZJRSFG-LBPRGKRZSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290878 SCANS=9872 59.667809 9793.629883 60.116779 8332.410156 67.526871 17522.830078 92.047394 18547.619141 92.550529 26077.980469 138.052322 39185.640625 155.411301 10961.5 173.042389 21038.539062 173.057114 296960.40625 187.908127 9870.519531 225.749146 11704.179688 270.049713 35685.511719 270.109497 5799672.0 270.155975 23759.699219 270.170135 36421.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016290880 PEPMASS=279.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-lysine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCCNC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c16-13(15(19)20)8-4-5-11-17-14(18)10-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,16H2,(H,17,18)(H,19,20)/t13-/m0/s1 INCHIAUX=WVDKZDCXBKWFPU-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290880 SCANS=9873 55.26062 9542.129883 56.05032 83545.851562 62.71664 10313.410156 64.231422 11898.669922 67.054611 13018.209961 73.195152 14617.30957 79.054672 67415.648438 83.060989 612983.625 84.04496 2258953.0 84.070908 56596.460938 84.081337 7921840.0 84.089798 40163.511719 84.091812 50214.570312 85.029007 36966.949219 91.054688 375441.75 92.550537 49310.058594 95.049599 19950.140625 101.071243 306278.34375 101.107826 25631.869141 102.055603 113575.546875 103.054733 73459.421875 105.055687 34257.738281 105.070183 5441016.5 112.076027 74169.046875 113.21756 15266.379883 117.456688 12338.980469 129.065857 1490558.375 129.093185 27101.060547 129.102371 363108.59375 130.02951 42534.460938 130.04982 6554734.0 130.077621 18614.640625 130.086166 1324638.25 133.056717 10547.889648 133.064682 858553.125 143.698914 13923.280273 147.067139 21255.580078 147.076233 1403278.875 147.100922 20769.679688 147.112549 563319.625 150.091202 1064157.75 151.074661 19149.769531 157.813385 14002.269531 163.938187 13989.589844 216.121613 62258.179688 216.137939 4075833.25 233.128677 23777.119141 233.164642 165382.8125 234.112793 27838.179688 243.148346 22061.429688 261.123444 57597.210938 261.159973 24913.220703 262.106171 35126.371094 279.137756 76985.25 279.169739 1960986.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290882 PEPMASS=279.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-lysine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCCNC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c16-13(15(19)20)8-4-5-11-17-14(18)10-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,16H2,(H,17,18)(H,19,20)/t13-/m0/s1 INCHIAUX=WVDKZDCXBKWFPU-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290882 SCANS=9874 67.055199 1654.5 67.772728 1323.569946 73.23999 1351.280029 84.044922 3023.48999 84.081329 267439.65625 86.096863 2822.840088 91.054733 7642.399902 92.550362 12060.620117 103.123253 3200.72998 105.07016 85483.992188 107.050133 1527.650024 112.075867 2362.209961 120.080963 3894.340088 129.066269 2885.72998 129.102158 38263.019531 130.050308 11048.410156 130.086151 55821.480469 133.064606 3337.97998 147.075943 1647.160034 147.112579 27138.560547 149.023727 1607.099976 150.090805 2751.919922 165.959595 1504.310059 177.101471 2996.040039 216.137909 131245.5 233.16452 3730.350098 234.095367 2431.629883 234.158905 1518.27002 237.570389 1451.290039 243.14888 2285.949951 261.158569 3405.540039 262.144257 3223.73999 279.169708 78305.273438 279.204132 2464.5 279.21582 2238.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016290884 PEPMASS=301.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-lysine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCCCNC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c16-13(15(19)20)8-4-5-11-17-14(18)10-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,16H2,(H,17,18)(H,19,20)/t13-/m0/s1 INCHIAUX=WVDKZDCXBKWFPU-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290884 SCANS=9875 51.194401 1023.799988 80.478012 1139.26001 81.566353 1464.02002 89.262817 1251.920044 92.548981 8202.94043 92.555267 2239.02002 97.044449 1380.619995 108.613953 1519.73999 113.648849 1271.51001 123.089821 1422.109985 151.084015 41488.019531 173.056839 2949.719971 215.105469 1325.920044 301.032959 2282.679932 301.151825 38871.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016290886 PEPMASS=264.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=QKOOHXWOVKRRAI-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290886 SCANS=9876 59.560902 1293.709961 61.972881 1032.439941 63.001629 1036.060059 69.070343 4517.22998 70.027931 1185.910034 79.1539 1038.219971 84.7211 1141.699951 86.096947 115292.046875 86.101593 1092.319946 86.10257 1258.060059 86.275208 1199.369995 89.242989 1222.119995 91.054543 7409.560059 92.546547 1241.439941 92.552307 2683.419922 103.05455 1401.920044 104.053177 1998.079956 105.070129 77121.21875 130.347122 1503.329956 132.101837 48812.890625 132.111862 2520.02002 133.064499 1789.709961 159.400803 1523.619995 166.608093 1368.160034 190.301193 1436.180054 218.153442 16572.259766 219.160461 1816.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016290888 PEPMASS=264.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=QKOOHXWOVKRRAI-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290888 SCANS=9877 51.762379 64115.980469 54.282089 69716.492188 56.050339 80582.773438 60.544601 66991.09375 69.070587 1531939.375 75.472359 68270.34375 77.039101 109100.15625 79.054848 731923.125 83.557587 72018.78125 86.080147 107895.8125 86.082893 139413.28125 86.086212 496004.6875 86.096962 66554408.0 86.105324 243670.765625 86.107933 478887.625 91.048988 194575.46875 91.054688 3877793.25 92.549469 198087.390625 94.304169 72118.921875 95.049454 354986.71875 100.378113 74030.0 100.97596 77660.101562 103.054337 678813.4375 105.055527 362904.65625 105.070168 52452328.0 105.085022 369683.09375 110.076576 82433.617188 132.081146 292208.625 132.08577 161546.15625 132.101807 39451896.0 132.122253 228070.671875 133.064621 1706262.625 159.559662 91838.617188 218.15361 7425259.5 218.184433 110584.6875 228.222092 85379.296875 246.148102 299567.46875 264.159271 465996.75 END IONS BEGIN IONS TITLE=CCMSLIB00016290890 PEPMASS=264.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-leucine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=QKOOHXWOVKRRAI-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:3783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290890 SCANS=9878 50.562168 996.320007 51.867901 993.619995 52.216141 1102.040039 52.723549 1103.609985 52.819191 1062.079956 54.379871 1195.609985 69.070381 4138.47998 86.096939 138727.59375 86.10157 1044.22998 86.102882 1249.790039 89.779083 1498.0 91.054443 5721.509766 92.549751 2113.800049 94.856491 1213.099976 103.054047 2434.830078 103.122917 1248.640015 105.070122 102501.023438 105.076233 1511.209961 132.101791 79010.992188 132.111923 2732.689941 133.064697 4889.660156 134.195953 1233.469971 170.164261 1254.380005 218.153549 15441.709961 257.941132 1703.160034 264.158813 1353.170044 264.646576 1464.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016290892 PEPMASS=286.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-leucine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=QKOOHXWOVKRRAI-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290892 SCANS=9879 57.41729 1158.109985 64.207069 1199.150024 65.923027 1397.47998 71.53437 2591.669922 78.675011 1272.47998 83.967018 1309.420044 86.097382 1481.920044 90.103012 1443.599976 92.549652 4022.679932 108.078697 7522.069824 111.080017 1623.349976 137.244492 1406.589966 154.083603 11374.879883 169.013351 1505.52002 173.057083 146916.921875 195.249939 1365.140015 240.134186 1478.910034 286.140778 772742.8125 286.206177 5727.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290894 PEPMASS=286.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-leucine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO3/c1-11(2)10-13(15(18)19)16-14(17)9-8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=QKOOHXWOVKRRAI-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290894 SCANS=9880 71.534462 37597.609375 71.904282 20944.900391 92.55159 61484.089844 108.0784 69843.726562 115.021408 19368.589844 116.045372 29880.279297 124.57383 25821.160156 154.083435 172017.109375 173.057007 1175265.125 232.239273 27220.660156 286.140656 10583880.0 286.206482 80460.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016290896 PEPMASS=337.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-tryptophan (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O3/c23-19(11-10-14-6-2-1-3-7-14)22-18(20(24)25)12-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,21H,10-12H2,(H,22,23)(H,24,25)/t18-/m0/s1 INCHIAUX=IKWKAVNTITZXAF-SFHVURJKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1925 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290896 SCANS=9881 50.08131 15795.330078 53.102451 16592.580078 54.471931 18686.480469 72.54155 19718.990234 77.0392 25145.080078 79.055 58435.71875 91.054703 397271.46875 92.551262 39618.378906 95.049629 62070.140625 103.054543 79567.703125 105.070183 4190931.25 105.077766 41643.699219 110.326691 20265.150391 115.054031 153035.125 117.057343 124706.953125 117.069977 94887.148438 118.056686 49014.230469 118.065262 1353362.375 128.924698 21733.75 130.065063 1810015.375 132.080719 1981382.375 133.064621 131183.5625 142.064987 520916.125 143.072586 239291.65625 144.044525 45591.660156 144.069138 39460.238281 144.080643 1374771.375 144.0923 35089.019531 146.059845 6794908.0 158.083435 35539.160156 159.091461 8952000.0 160.075333 347207.625 164.952316 20909.019531 169.075729 116173.046875 170.045013 34209.800781 170.059753 1141734.375 170.074936 28844.039062 182.083466 27006.029297 187.086441 476267.15625 188.035583 107075.320312 188.070343 15114320.0 188.097214 63712.421875 188.105576 113096.109375 190.086288 52709.308594 205.096848 3064281.5 246.126678 41718.230469 273.137787 99671.75 274.120697 46712.96875 291.115509 48914.621094 291.148621 1625258.375 291.173431 17341.699219 301.13205 44540.429688 319.143219 104867.40625 320.123138 22225.179688 335.957458 22962.310547 337.1539 46981.25 END IONS BEGIN IONS TITLE=CCMSLIB00016290898 PEPMASS=359.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-tryptophan (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O3/c23-19(11-10-14-6-2-1-3-7-14)22-18(20(24)25)12-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,21H,10-12H2,(H,22,23)(H,24,25)/t18-/m0/s1 INCHIAUX=IKWKAVNTITZXAF-SFHVURJKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290898 SCANS=9882 51.126221 1267.589966 54.964149 1189.420044 56.05323 1241.689941 56.403061 1207.949951 56.777672 1469.23999 58.118622 1146.969971 60.035271 1299.25 67.933037 1299.420044 69.981796 1312.72998 80.679916 1499.459961 89.25882 1542.97998 89.782738 2139.100098 92.550362 3230.649902 96.005943 3981.290039 106.537407 1503.319946 111.217682 1413.599976 117.684189 1703.219971 132.080841 1949.189941 159.091248 2705.25 159.464798 1688.380005 168.149933 1905.130005 170.16539 2315.030029 173.057053 70305.296875 181.05719 2366.709961 181.073334 78583.046875 181.090042 2196.469971 182.057907 7597.52002 205.347092 1977.160034 210.052032 13929.94043 213.97644 1584.680054 227.078491 51803.789062 273.13681 2435.780029 313.179199 2353.580078 359.135773 684969.125 359.227386 4055.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016290901 PEPMASS=354.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-tryptophan (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O3/c23-19(11-10-14-6-2-1-3-7-14)22-18(20(24)25)12-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,21H,10-12H2,(H,22,23)(H,24,25)/t18-/m0/s1 INCHIAUX=IKWKAVNTITZXAF-SFHVURJKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290901 SCANS=9883 53.204102 1204.280029 91.054787 3669.439941 92.550529 3709.530029 92.784508 1355.52002 105.063057 2969.870117 105.07016 54098.378906 106.073334 7774.680176 109.234528 1614.27002 118.065247 9093.169922 121.692993 1423.040039 130.064987 31864.730469 131.068344 9567.799805 132.044296 6302.080078 132.080582 17838.269531 133.047699 3753.110107 133.064743 1928.469971 142.064896 4172.089844 144.080658 12023.009766 146.059814 62215.339844 146.071533 2563.310059 157.063843 2979.659912 157.075745 31152.650391 158.059982 16118.200195 158.079239 27436.060547 159.063538 18904.949219 159.091431 98542.632812 160.075455 3005.290039 170.059006 11414.639648 175.086304 38299.800781 176.089981 36172.378906 187.085571 3744.379883 188.070328 159285.578125 188.088516 2137.709961 200.23967 1612.689941 203.080902 10703.589844 204.067612 2477.199951 204.083817 11278.799805 205.068039 2154.25 205.096786 70729.289062 214.991302 1656.939941 220.097946 2181.310059 221.091507 23855.460938 222.095032 27136.710938 291.115997 1679.680054 291.148102 33899.621094 314.737823 1436.560059 319.143738 5828.089844 337.153595 8517.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016290903 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)CC[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H18N2O4/c15-12(17)8-7-11(14(19)20)16-13(18)9-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,17)(H,16,18)(H,19,20)/t11-/m0/s1 INCHIAUX=GDNIEBFHGAMOER-NSHDSACASA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290903 SCANS=9884 56.050381 746245.5 62.539242 192886.03125 69.522034 170083.515625 77.039261 234861.46875 79.054939 885226.9375 83.060959 16211674.0 84.034607 363152.53125 84.044952 54967072.0 84.081322 5066455.5 85.028893 722411.375 91.054703 5566124.0 92.547058 532433.25 92.553528 907195.5625 95.049477 263508.0625 101.071274 8892549.0 101.078079 359798.34375 102.055313 2982452.0 103.054512 1002806.8125 105.046997 283615.8125 105.055641 619489.75 105.070183 88822568.0 129.065842 37932264.0 129.102585 283422.625 130.024216 322647.84375 130.029327 1101661.625 130.04982 173340080.0 130.070068 993785.1875 130.076187 477809.5625 130.086502 718068.3125 133.064682 19642032.0 147.076218 36058844.0 147.11087 283941.5625 148.784897 222790.015625 150.091202 28285006.0 163.558563 177184.984375 216.101196 657675.375 216.137833 2323046.25 220.544601 212548.046875 233.128387 830312.0625 234.111832 856067.375 261.123169 1286168.875 262.106384 1573187.25 279.136353 1090624.125 279.168579 946838.875 END IONS BEGIN IONS TITLE=CCMSLIB00016290905 PEPMASS=254.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-cysteine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H15NO3S/c14-11(13-10(8-17)12(15)16)7-6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=ASJFMCNYELOOJD-JTQLQIEISA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290905 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290905 SCANS=9885 51.023849 10639.469727 55.31802 7005.879883 58.99585 89491.046875 61.79192 6441.02002 62.508362 7854.810059 65.779213 6657.850098 72.115318 6875.180176 74.285507 8405.469727 76.022217 742125.375 76.689178 7943.350098 77.039253 10315.379883 79.054893 68370.710938 86.990494 122839.453125 91.046204 10698.820312 91.048927 15733.950195 91.054749 467275.96875 91.835747 9352.209961 92.548882 22762.410156 95.049667 30826.039062 103.05455 87615.21875 104.99366 16597.369141 105.000771 321886.9375 105.046806 11462.419922 105.055557 41045.910156 105.070183 6681667.5 105.081596 24791.550781 105.084976 46475.769531 107.248871 10237.629883 115.692169 7867.410156 122.027077 3450003.25 122.045181 25242.740234 133.064743 344630.6875 146.09613 12113.099609 151.074371 9188.05957 159.614899 8028.580078 165.759003 7574.569824 190.067734 9822.55957 208.078506 73400.046875 215.912643 8136.919922 236.073044 22248.779297 254.083557 48475.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016290907 PEPMASS=254.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-cysteine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H15NO3S/c14-11(13-10(8-17)12(15)16)7-6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=ASJFMCNYELOOJD-JTQLQIEISA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290907 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290907 SCANS=9886 50.218361 1429.810059 51.024059 4374.060059 53.536011 1527.98999 57.79311 1631.099976 58.99279 2667.100098 58.995831 58799.78125 64.002197 1362.219971 65.039368 2864.449951 68.798302 1738.689941 76.022217 432319.28125 77.039307 8351.320312 79.054863 52638.410156 86.984993 2901.389893 86.990448 67509.703125 88.040131 3919.370117 91.054733 284272.59375 92.550911 6535.209961 95.049507 22334.480469 103.054573 53672.058594 103.06118 3559.530029 104.990341 2507.469971 105.000816 186633.84375 105.034233 4868.580078 105.051178 9709.580078 105.055634 26566.5 105.058647 30795.939453 105.07019 3947273.25 105.082039 11201.769531 105.085068 28834.050781 105.093277 5025.169922 115.618088 2217.610107 122.008636 11033.55957 122.012901 11424.769531 122.027107 1857214.125 122.045647 11108.719727 123.011131 4532.200195 129.87413 2090.01001 132.080826 4956.100098 133.064682 165596.890625 146.096542 13416.110352 151.075241 13916.280273 174.091324 2648.360107 178.158844 2039.219971 190.06839 3067.419922 208.060791 3534.01001 208.078812 40888.421875 219.492279 1991.47998 220.09671 4349.189941 236.073532 15155.620117 254.084717 25069.490234 263.561218 1960.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016290908 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-alanine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-9(12(15)16)13-11(14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1 INCHIAUX=WHQOVJKEOBDJIV-VIFPVBQESA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290908 SCANS=9887 50.016171 6802.959961 51.02404 14274.429688 52.031872 2286.639893 56.08791 2768.280029 61.011501 4294.709961 63.023701 4467.009766 65.03933 7936.0 70.301239 3673.52002 74.097191 11462.849609 77.03878 32311.210938 78.046562 4482.410156 79.054848 211215.453125 90.033852 6950.930176 90.040253 16485.580078 90.0438 42547.699219 90.046204 41161.078125 90.055473 6757582.5 90.064796 38597.320312 90.067177 51270.691406 90.070282 15266.919922 90.077728 4910.919922 90.079697 5177.580078 91.054703 1228752.75 92.551857 6657.549805 95.049507 71922.15625 103.054626 204758.0 103.059967 4957.72998 104.062477 3149.800049 104.552742 4396.640137 104.955917 6500.77002 104.963699 3922.050049 105.043419 16973.269531 105.046654 25480.759766 105.051086 38759.230469 105.055603 116726.046875 105.058479 114858.546875 105.070168 16238250.0 105.081757 61343.101562 105.084976 125279.476562 105.089012 38210.839844 105.093361 19283.119141 105.098747 8469.089844 105.101288 16720.050781 105.181 6030.109863 105.188202 4495.109863 128.070084 6011.040039 132.080887 13955.599609 133.064728 461727.59375 146.09668 26177.259766 150.126755 6106.290039 151.074356 17237.279297 176.074203 4888.209961 176.106766 236114.53125 178.159409 6580.240234 204.10199 43918.390625 222.112152 147619.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016290911 PEPMASS=314.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO4/c20-15-9-6-14(7-10-15)12-16(18(22)23)19-17(21)11-8-13-4-2-1-3-5-13/h1-7,9-10,16,20H,8,11-12H2,(H,19,21)(H,22,23)/t16-/m0/s1 INCHIAUX=MCWLXSHTRCIDDZ-INIZCTEOSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290911 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290911 SCANS=9888 73.841507 4085.370117 79.054543 19889.199219 91.046303 4983.759766 91.054733 307907.71875 92.553192 9868.719727 95.049522 51333.839844 102.628593 4074.179932 103.054459 21994.519531 105.070183 1162692.0 107.049538 13647.549805 109.064796 6273.950195 118.065277 12122.900391 119.049294 426372.0 121.064819 15724.759766 121.907227 4335.560059 123.044098 445192.9375 123.053352 11215.990234 133.064545 27836.880859 136.053818 22643.570312 136.058426 12397.679688 136.075562 3172165.0 136.096954 24800.789062 136.103195 7669.049805 137.060226 6748.740234 147.043915 255418.640625 147.055908 9360.05957 159.197449 4554.379883 165.054413 1364759.125 182.080963 1503180.0 182.123459 5108.339844 182.417953 4130.430176 268.102356 4400.169922 268.13269 121822.117188 275.698608 4189.410156 303.63446 4812.799805 314.137573 6007.930176 314.33255 6806.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016290913 PEPMASS=336.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-tyrosine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO4/c20-15-9-6-14(7-10-15)12-16(18(22)23)19-17(21)11-8-13-4-2-1-3-5-13/h1-7,9-10,16,20H,8,11-12H2,(H,19,21)(H,22,23)/t16-/m0/s1 INCHIAUX=MCWLXSHTRCIDDZ-INIZCTEOSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290913 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290913 SCANS=9889 58.968159 4115.819824 68.661942 4450.180176 72.061234 4491.169922 92.549911 13081.69043 99.464157 4822.609863 111.236656 5084.799805 145.268356 4801.959961 149.586456 4859.410156 158.057358 41529.539062 173.05719 95285.15625 184.710541 5970.569824 204.063004 60559.378906 210.38826 4815.629883 240.4021 4984.080078 328.791443 5040.540039 336.119781 960658.25 END IONS BEGIN IONS TITLE=CCMSLIB00016290915 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-glutamine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CCC(=O)NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H18N2O4/c15-11(14(19)20)7-9-13(18)16-12(17)8-6-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,19,20)(H,16,17,18)/t11-/m0/s1 INCHIAUX=DGYOGZAJPGLOGN-NSHDSACASA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290915 SCANS=9890 56.050381 746245.5 62.539242 192886.03125 69.522034 170083.515625 77.039261 234861.46875 79.054939 885226.9375 83.060959 16211674.0 84.034607 363152.53125 84.044952 54967072.0 84.081322 5066455.5 85.028893 722411.375 91.054703 5566124.0 92.547058 532433.25 92.553528 907195.5625 95.049477 263508.0625 101.071274 8892549.0 101.078079 359798.34375 102.055313 2982452.0 103.054512 1002806.8125 105.046997 283615.8125 105.055641 619489.75 105.070183 88822568.0 129.065842 37932264.0 129.102585 283422.625 130.024216 322647.84375 130.029327 1101661.625 130.04982 173340080.0 130.070068 993785.1875 130.076187 477809.5625 130.086502 718068.3125 133.064682 19642032.0 147.076218 36058844.0 147.11087 283941.5625 148.784897 222790.015625 150.091202 28285006.0 163.558563 177184.984375 216.101196 657675.375 216.137833 2323046.25 220.544601 212548.046875 233.128387 830312.0625 234.111832 856067.375 261.123169 1286168.875 262.106384 1573187.25 279.136353 1090624.125 279.168579 946838.875 END IONS BEGIN IONS TITLE=CCMSLIB00016290917 PEPMASS=280.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-glutamate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C([O-])CC[C@H](NC(=O)CCc1ccccc1)C(=O)[O-] INCHI=InChI=1S/C14H17NO5/c16-12(8-6-10-4-2-1-3-5-10)15-11(14(19)20)7-9-13(17)18/h1-5,11H,6-9H2,(H,15,16)(H,17,18)(H,19,20)/p-2/t11-/m0/s1 INCHIAUX=YFMXMYFIRQZZKS-NSHDSACASA-L PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290917 SCANS=9891 51.02383 107012.703125 56.050388 522336.59375 56.894611 105650.023438 76.75779 102324.46875 77.039337 230588.28125 79.054916 779661.0625 83.095482 106951.820312 84.034576 225370.140625 84.044952 39642240.0 84.064873 129701.257812 85.028938 586085.5625 91.04895 238498.34375 91.054718 4741885.5 92.551697 442388.46875 95.049637 275088.25 102.055298 21955008.0 103.054619 968924.6875 104.132332 119568.21875 105.055611 367277.28125 105.070183 70254440.0 105.081497 349545.3125 105.084953 480636.5 130.04982 75723864.0 130.070236 453276.78125 131.033752 494756.25 133.064713 7327804.5 148.060211 55333500.0 148.084641 404512.75 171.664383 125535.757812 234.11203 1523675.75 262.106049 440085.53125 280.116394 603814.9375 290.753052 134895.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016290919 PEPMASS=302.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-glutamate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C([O-])CC[C@H](NC(=O)CCc1ccccc1)C(=O)[O-] INCHI=InChI=1S/C14H17NO5/c16-12(8-6-10-4-2-1-3-5-10)15-11(14(19)20)7-9-13(17)18/h1-5,11H,6-9H2,(H,15,16)(H,17,18)(H,19,20)/p-2/t11-/m0/s1 INCHIAUX=YFMXMYFIRQZZKS-NSHDSACASA-L PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:784 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290919 SCANS=9892 75.523758 47428.078125 90.473244 27104.089844 92.54689 57731.488281 92.553177 161671.59375 105.705254 29128.0 124.036957 147469.609375 152.01947 43872.679688 152.031601 631370.25 170.042099 889553.3125 173.057022 438822.9375 207.497757 27448.189453 284.088745 284015.46875 302.098969 11142734.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290921 PEPMASS=265.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H16N2O4/c14-11(16)8-10(13(18)19)15-12(17)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=YZMAWWMOKNHXCS-JTQLQIEISA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290921 SCANS=9893 51.27457 31375.359375 70.029427 518601.03125 74.024338 1099651.125 77.039391 64746.089844 79.054741 173342.734375 87.055832 4374819.5 87.060127 60494.519531 87.061447 90762.242188 88.039833 5688643.5 88.044342 70081.28125 90.19194 41370.988281 91.048988 62040.640625 91.054741 1337402.375 92.552933 75821.882812 95.049477 90508.851562 98.023941 279425.375 99.008163 465733.15625 103.054749 181343.078125 103.789413 38842.28125 105.051514 56194.75 105.070183 25042356.0 105.075897 286402.75 105.081451 199461.171875 105.084663 168138.609375 115.050056 62118.460938 116.034401 1169674.0 121.548218 37401.339844 132.080399 166239.828125 133.060455 9400617.0 150.091187 764212.9375 151.074829 125098.648438 160.074249 43425.710938 176.251083 35420.5 188.070374 132294.890625 206.079514 38061.089844 219.112015 72912.828125 220.096436 623145.5625 229.095413 38528.679688 230.080353 286910.8125 247.106216 42775.339844 248.091248 5187581.0 248.112411 74826.53125 256.079346 40727.929688 265.116821 132253.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016290923 PEPMASS=287.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H16N2O4/c14-11(16)8-10(13(18)19)15-12(17)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=YZMAWWMOKNHXCS-JTQLQIEISA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290923 SCANS=9894 56.326889 1107.27002 62.55434 1137.369995 92.55098 5109.25 98.060303 2740.550049 106.072906 1344.800049 109.037521 2502.040039 137.031403 1855.560059 138.015854 13808.169922 155.04245 109873.90625 173.056854 10329.94043 198.088654 8302.900391 241.117844 3234.23999 269.089844 1760.0 270.042633 3181.060059 270.072998 144458.484375 287.099518 193186.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016290925 PEPMASS=288.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-histidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H17N3O3/c19-14(7-6-11-4-2-1-3-5-11)18-13(15(20)21)8-12-9-16-10-17-12/h1-5,9-10,13H,6-8H2,(H,16,17)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=JSDLITKUGOMPKP-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290925 SCANS=9895 62.458672 278196.96875 72.031113 269519.4375 79.054764 827180.25 80.47876 309327.0625 81.045303 682571.875 82.053452 1358667.0 83.060867 8110309.5 91.054649 4411467.0 92.549438 2309323.25 93.039513 659115.625 93.045151 8510599.0 95.060738 12189896.0 103.054192 638159.5625 105.070137 47506464.0 105.075653 710111.9375 110.051224 636290.6875 110.055618 2250958.75 110.058769 1302206.375 110.071487 323809984.0 110.083817 1984459.0 110.087181 2409045.25 111.055344 704956.375 112.087173 1609827.25 133.064545 742932.8125 138.065948 1570085.125 139.050659 374562.46875 152.390686 360440.59375 156.076523 178451648.0 156.102768 1112732.75 208.891754 323298.1875 212.10849 422463.25 242.128159 40135960.0 270.123199 7339046.0 288.133606 38436032.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290927 PEPMASS=310.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-histidine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H17N3O3/c19-14(7-6-11-4-2-1-3-5-11)18-13(15(20)21)8-12-9-16-10-17-12/h1-5,9-10,13H,6-8H2,(H,16,17)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=JSDLITKUGOMPKP-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290927 SCANS=9896 55.636299 3211.709961 55.832031 2719.47998 60.310829 2601.899902 70.781853 3049.879883 73.866493 3466.360107 92.551727 8907.589844 93.045113 3482.580078 96.487411 2895.659912 110.071419 65832.617188 117.042763 5874.209961 119.488731 3330.22998 128.898727 2921.209961 132.053177 105910.40625 133.036972 34639.730469 139.390701 3323.0 155.796402 3768.26001 160.047897 306843.125 160.257202 3722.139893 173.057037 887714.0625 178.058365 252362.015625 203.720367 3154.889893 247.066666 3223.800049 248.116562 4454.700195 264.109711 29277.960938 292.104675 12418.650391 310.115417 724096.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016290929 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)C[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H15NO5/c15-11(7-6-9-4-2-1-3-5-9)14-10(13(18)19)8-12(16)17/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1 INCHIAUX=POBGJTZEKYPGAV-JTQLQIEISA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290929 SCANS=9897 50.214142 39197.101562 51.18272 40454.128906 58.329231 39430.421875 70.029457 380219.0625 70.441147 42563.539062 74.024307 6859914.0 77.039238 151551.78125 78.551933 54161.101562 79.054901 558005.6875 79.618103 43434.558594 88.028748 99764.25 88.039787 16572011.0 88.05085 77282.773438 89.129272 49518.789062 91.054703 3241705.5 91.059303 62418.5 92.552803 170177.34375 95.049507 218990.390625 98.024117 84523.03125 99.007973 169140.625 103.054527 713386.3125 105.055458 271178.71875 105.07016 48524556.0 105.081497 243881.4375 105.084976 331796.25 105.089073 149816.625 105.100952 57208.71875 106.073799 103575.523438 116.034348 8934108.0 133.064713 2766363.75 133.073044 42961.761719 134.023651 218617.078125 134.044647 37569296.0 134.061569 206484.640625 134.065628 277006.84375 150.091049 212069.578125 151.074966 111153.890625 220.097153 297754.3125 230.081055 91066.242188 247.845566 48826.808594 248.068054 37113.960938 248.090759 920635.25 264.955353 57212.460938 266.100861 207039.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016290932 PEPMASS=288.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-aspartic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)C[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H15NO5/c15-11(7-6-9-4-2-1-3-5-9)14-10(13(18)19)8-12(16)17/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1 INCHIAUX=POBGJTZEKYPGAV-JTQLQIEISA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290932 SCANS=9898 60.463631 6598.669922 65.993767 7360.330078 72.020241 10135.30957 83.060944 30850.919922 91.054657 15254.290039 92.549828 17794.820312 93.045128 25282.169922 95.060822 47298.738281 103.054573 9182.0 105.070122 201085.296875 107.442688 7970.259766 110.071487 1387554.0 139.00061 7953.040039 155.04248 13097.219727 156.026413 1188762.375 156.047226 17391.160156 156.076508 832276.4375 173.056931 158622.328125 198.088715 11626.950195 226.518082 8198.469727 242.104614 14738.730469 242.128189 199523.578125 270.072815 67491.476562 270.119904 41052.800781 271.075836 36796.738281 287.997894 11622.860352 288.083374 3272315.0 288.128876 208299.53125 303.151855 8174.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016290934 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-serine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H15NO4/c14-8-10(12(16)17)13-11(15)7-6-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,15)(H,16,17)/t10-/m0/s1 INCHIAUX=ZKAJWHICESOZDJ-JTQLQIEISA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290934 SCANS=9899 50.016178 47221.070312 51.428921 50559.800781 53.788521 57296.75 56.119671 54402.820312 57.98064 52733.898438 60.045212 10732396.0 61.473862 47161.878906 64.012177 60303.429688 70.029419 192608.0625 79.054779 617607.25 88.03981 7549144.5 91.05471 4279279.5 92.278191 62865.480469 92.548973 106119.421875 92.554077 84496.34375 95.04969 248799.234375 99.296967 60535.351562 103.054657 641275.5625 105.051567 80130.382812 105.055428 296511.71875 105.070183 50199156.0 105.081497 274582.1875 105.084938 327639.40625 105.088814 94808.8125 106.050117 41393480.0 106.065033 264363.0625 133.056641 63763.941406 133.064621 2316198.25 157.522598 73406.53125 174.091171 1196714.375 192.101685 651961.25 220.096497 1921720.25 221.08017 191674.671875 238.106964 908701.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016290936 PEPMASS=260.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-serine (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCc1ccccc1)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H15NO4/c14-8-10(12(16)17)13-11(15)7-6-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,15)(H,16,17)/t10-/m0/s1 INCHIAUX=ZKAJWHICESOZDJ-JTQLQIEISA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290936 SCANS=9900 58.401279 9413.150391 69.069748 9238.660156 70.641167 9838.950195 82.027122 13780.290039 92.548363 19237.759766 105.040268 10630.530273 123.566513 12373.480469 128.03183 308780.46875 173.057495 49761.511719 227.128311 11643.320312 242.078125 305915.09375 260.088776 2502668.25 END IONS BEGIN IONS TITLE=CCMSLIB00016290938 PEPMASS=282.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-methionine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO3S/c1-19-10-9-12(14(17)18)15-13(16)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=KYHLUUHBVODNHU-LBPRGKRZSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290938 SCANS=9901 51.023899 15587.030273 53.039501 8555.849609 56.05035 1946320.125 56.056091 11616.709961 61.009029 23599.050781 61.011452 1074425.125 61.745869 6677.290039 62.82114 6808.919922 62.948891 7322.669922 69.638313 7116.950195 72.218193 5892.950195 73.011627 7354.25 74.024353 71770.59375 74.060722 166162.703125 74.990448 7525.0 75.027023 14585.049805 77.005867 8237.370117 77.039268 31142.839844 79.050423 16478.369141 79.054863 196825.171875 84.040787 6585.629883 84.045158 53195.460938 85.011887 8399.25 85.029037 67803.476562 87.021683 16460.859375 87.02684 293985.96875 89.043167 8310.990234 91.054733 1679967.625 92.548363 13046.900391 92.554039 8608.730469 95.049713 87694.148438 102.055359 850215.1875 103.054573 201373.078125 104.034714 25444.730469 104.038658 72212.203125 104.041573 47691.011719 104.053223 10656373.0 104.064537 64729.601562 104.067627 75081.1875 104.071922 22221.470703 104.080223 16309.290039 105.001427 37133.191406 105.037491 65478.109375 105.043793 14322.509766 105.046532 25610.289062 105.051239 33534.289062 105.05545 92614.75 105.058403 65348.589844 105.07019 13536662.0 105.08152 80979.570312 105.084862 91118.65625 105.093323 17368.689453 105.097557 14573.05957 110.059982 15908.700195 115.054764 14427.200195 117.070381 12847.870117 131.085403 15078.75 132.081146 47101.789062 133.010605 40742.058594 133.014938 28171.240234 133.031754 6603090.5 133.047958 47085.230469 133.052933 42395.609375 133.064621 484774.1875 146.096237 12415.040039 150.004288 13015.679688 150.025635 30261.269531 150.03302 76977.273438 150.038101 55127.480469 150.058228 12302688.0 150.077499 75714.460938 150.083298 87747.546875 150.090561 31430.279297 150.104828 14967.860352 158.095947 89003.492188 160.075104 78993.703125 171.080627 95059.273438 188.106842 1054297.875 188.124878 18103.169922 234.112167 3276717.0 234.130569 48754.449219 234.149323 21221.580078 234.160965 25268.769531 236.059021 9737.540039 236.085495 11413.450195 236.110062 431722.78125 254.026917 8381.959961 264.10434 37107.601562 282.116455 46921.851562 301.909698 8497.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016290940 PEPMASS=304.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-methionine (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO3S/c1-19-10-9-12(14(17)18)15-13(16)8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=KYHLUUHBVODNHU-LBPRGKRZSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290940 SCANS=9902 57.93708 27425.710938 91.594193 28994.369141 92.547943 37355.339844 92.552933 79337.671875 105.132141 36250.289062 109.390717 34129.878906 126.034813 253347.890625 172.039841 420974.03125 173.057159 908822.0 256.093994 107050.976562 304.097168 10105844.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290942 PEPMASS=265.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-asparagine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CC(=O)NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H16N2O4/c14-10(13(18)19)8-12(17)15-11(16)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,18,19)(H,15,16,17)/t10-/m0/s1 INCHIAUX=RMFGNXBAZAEHIB-JTQLQIEISA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290942 SCANS=9903 51.27457 31375.359375 70.029427 518601.03125 74.024338 1099651.125 77.039391 64746.089844 79.054741 173342.734375 87.055832 4374819.5 87.060127 60494.519531 87.061447 90762.242188 88.039833 5688643.5 88.044342 70081.28125 90.19194 41370.988281 91.048988 62040.640625 91.054741 1337402.375 92.552933 75821.882812 95.049477 90508.851562 98.023941 279425.375 99.008163 465733.15625 103.054749 181343.078125 103.789413 38842.28125 105.051514 56194.75 105.070183 25042356.0 105.075897 286402.75 105.081451 199461.171875 105.084663 168138.609375 115.050056 62118.460938 116.034401 1169674.0 121.548218 37401.339844 132.080399 166239.828125 133.060455 9400617.0 150.091187 764212.9375 151.074829 125098.648438 160.074249 43425.710938 176.251083 35420.5 188.070374 132294.890625 206.079514 38061.089844 219.112015 72912.828125 220.096436 623145.5625 229.095413 38528.679688 230.080353 286910.8125 247.106216 42775.339844 248.091248 5187581.0 248.112411 74826.53125 256.079346 40727.929688 265.116821 132253.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016290944 PEPMASS=287.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-asparagine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=N[C@@H](CC(=O)NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H16N2O4/c14-10(13(18)19)8-12(17)15-11(16)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,18,19)(H,15,16,17)/t10-/m0/s1 INCHIAUX=RMFGNXBAZAEHIB-JTQLQIEISA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290944 SCANS=9904 56.326889 1107.27002 62.55434 1137.369995 92.55098 5109.25 98.060303 2740.550049 106.072906 1344.800049 109.037521 2502.040039 137.031403 1855.560059 138.015854 13808.169922 155.04245 109873.90625 173.056854 10329.94043 198.088654 8302.900391 241.117844 3234.23999 269.089844 1760.0 270.042633 3181.060059 270.072998 144458.484375 287.099518 193186.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016290946 PEPMASS=279.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-lysine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCC[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c16-11-5-4-8-13(15(19)20)17-14(18)10-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,16H2,(H,17,18)(H,19,20)/t13-/m0/s1 INCHIAUX=XARRSFQCHMDAKP-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290946 SCANS=9905 55.26062 9542.129883 56.05032 83545.851562 62.71664 10313.410156 64.231422 11898.669922 67.054611 13018.209961 73.195152 14617.30957 79.054672 67415.648438 83.060989 612983.625 84.04496 2258953.0 84.070908 56596.460938 84.081337 7921840.0 84.089798 40163.511719 84.091812 50214.570312 85.029007 36966.949219 91.054688 375441.75 92.550537 49310.058594 95.049599 19950.140625 101.071243 306278.34375 101.107826 25631.869141 102.055603 113575.546875 103.054733 73459.421875 105.055687 34257.738281 105.070183 5441016.5 112.076027 74169.046875 113.21756 15266.379883 117.456688 12338.980469 129.065857 1490558.375 129.093185 27101.060547 129.102371 363108.59375 130.02951 42534.460938 130.04982 6554734.0 130.077621 18614.640625 130.086166 1324638.25 133.056717 10547.889648 133.064682 858553.125 143.698914 13923.280273 147.067139 21255.580078 147.076233 1403278.875 147.100922 20769.679688 147.112549 563319.625 150.091202 1064157.75 151.074661 19149.769531 157.813385 14002.269531 163.938187 13989.589844 216.121613 62258.179688 216.137939 4075833.25 233.128677 23777.119141 233.164642 165382.8125 234.112793 27838.179688 243.148346 22061.429688 261.123444 57597.210938 261.159973 24913.220703 262.106171 35126.371094 279.137756 76985.25 279.169739 1960986.0 END IONS BEGIN IONS TITLE=CCMSLIB00016290948 PEPMASS=279.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-lysine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCC[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c16-11-5-4-8-13(15(19)20)17-14(18)10-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,16H2,(H,17,18)(H,19,20)/t13-/m0/s1 INCHIAUX=XARRSFQCHMDAKP-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:1914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290948 SCANS=9906 67.055199 1654.5 67.772728 1323.569946 73.23999 1351.280029 84.044922 3023.48999 84.081329 267439.65625 86.096863 2822.840088 91.054733 7642.399902 92.550362 12060.620117 103.123253 3200.72998 105.07016 85483.992188 107.050133 1527.650024 112.075867 2362.209961 120.080963 3894.340088 129.066269 2885.72998 129.102158 38263.019531 130.050308 11048.410156 130.086151 55821.480469 133.064606 3337.97998 147.075943 1647.160034 147.112579 27138.560547 149.023727 1607.099976 150.090805 2751.919922 165.959595 1504.310059 177.101471 2996.040039 216.137909 131245.5 233.16452 3730.350098 234.095367 2431.629883 234.158905 1518.27002 237.570389 1451.290039 243.14888 2285.949951 261.158569 3405.540039 262.144257 3223.73999 279.169708 78305.273438 279.204132 2464.5 279.21582 2238.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016290950 PEPMASS=301.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Phenylpropionic acid_L-lysine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCC[C@H](NC(=O)CCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c16-11-5-4-8-13(15(19)20)17-14(18)10-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,16H2,(H,17,18)(H,19,20)/t13-/m0/s1 INCHIAUX=XARRSFQCHMDAKP-ZDUSSCGKSA-N PUBMED=Phenylpropionic_Acid_Amino_Acid.mzML:scan:642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290950 SCANS=9907 51.194401 1023.799988 80.478012 1139.26001 81.566353 1464.02002 89.262817 1251.920044 92.548981 8202.94043 92.555267 2239.02002 97.044449 1380.619995 108.613953 1519.73999 113.648849 1271.51001 123.089821 1422.109985 151.084015 41488.019531 173.056839 2949.719971 215.105469 1325.920044 301.032959 2282.679932 301.151825 38871.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016290952 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylspermidine_Malonic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CC(=O)N(CCCCCN)C(C)=O INCHI=InChI=1S/C19H37N5O4/c1-16(25)22-12-6-5-10-21-11-8-13-23-18(27)15-19(28)24(17(2)26)14-7-3-4-9-20/h21H,3-15,20H2,1-2H3,(H,22,25)(H,23,27) INCHIAUX=LAZDIQSVWMPMRS-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290952 SCANS=9908 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016290954 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Undecanedioic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CCCCCCCCCC(=O)N(CCCCCN)C(C)=O INCHI=InChI=1S/C27H53N5O4/c1-24(33)30-20-12-14-21-31(22-15-19-29)26(35)16-9-6-4-3-5-7-10-17-27(36)32(25(2)34)23-13-8-11-18-28/h3-23,28-29H2,1-2H3,(H,30,33) INCHIAUX=HBIPJKCFFOWSPZ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290954 SCANS=9909 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016290956 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Succinic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CCC(=O)N(CCCCCN)C(C)=O INCHI=InChI=1S/C20H39N5O4/c1-17(26)23-13-5-7-14-24(15-8-12-22)19(28)9-10-20(29)25(18(2)27)16-6-3-4-11-21/h3-16,21-22H2,1-2H3,(H,23,26) INCHIAUX=YFBKTCQQIDZUKF-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290956 SCANS=9910 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016290958 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Carbamoylputrescine_Pimelic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCC(=O)NC(=O)NCCCCN INCHI=InChI=1S/C19H37N5O4/c1-16(25)24(15-9-3-6-12-20)18(27)11-5-2-4-10-17(26)23-19(28)22-14-8-7-13-21/h2-15,20-21H2,1H3,(H2,22,23,26,28) INCHIAUX=KDUKHWRLWZLXLR-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290958 SCANS=9911 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016290961 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Pentadecanedioic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCCCC(=O)NC(=O)NCCCCN INCHI=InChI=1S/C27H53N5O4/c1-24(33)29-21-15-11-16-22-30-25(34)18-12-9-7-5-3-2-4-6-8-10-13-19-26(35)32-27(36)31-23-17-14-20-28/h2-23,28H2,1H3,(H,29,33)(H,30,34)(H2,31,32,35,36) INCHIAUX=AEBYYRGPMBAKEO-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290961 SCANS=9912 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016290963 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Pimelic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCC(=O)N(CCCCN)C(N)=O INCHI=InChI=1S/C19H37N5O4/c1-16(25)22-13-7-3-8-14-23-17(26)10-4-2-5-11-18(27)24(19(21)28)15-9-6-12-20/h2-15,20H2,1H3,(H2,21,28)(H,22,25)(H,23,26) INCHIAUX=AEUDCHZYLLGNJI-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290963 SCANS=9913 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016290965 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Carbamoylputrescine_Pentadecanedioic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCCCC(=O)N(CCCCN)C(N)=O INCHI=InChI=1S/C27H53N5O4/c1-24(33)30-21-15-11-16-22-31-25(34)18-12-9-7-5-3-2-4-6-8-10-13-19-26(35)32(27(29)36)23-17-14-20-28/h2-23,28H2,1H3,(H2,29,36)(H,30,33)(H,31,34) INCHIAUX=FYDVWOQCAPVMDN-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290965 SCANS=9914 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016290967 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Carbamoylputrescine_Tetradecanedioic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCCC(=O)NC(=O)NCCCCN INCHI=InChI=1S/C26H51N5O4/c1-23(32)31(22-16-10-13-19-27)25(34)18-12-9-7-5-3-2-4-6-8-11-17-24(33)30-26(35)29-21-15-14-20-28/h2-22,27-28H2,1H3,(H2,29,30,33,35) INCHIAUX=PJBBKCIQLGXMHC-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290967 SCANS=9915 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016290969 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Carbamoylputrescine_Suberic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCC(=O)N(CCCCN)C(N)=O INCHI=InChI=1S/C20H39N5O4/c1-17(26)24(15-9-4-7-13-21)18(27)11-5-2-3-6-12-19(28)25(20(23)29)16-10-8-14-22/h2-16,21-22H2,1H3,(H2,23,29) INCHIAUX=BGHPQIYJCMYYRB-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290969 SCANS=9916 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016290971 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Succinic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCC(=O)N(CCCN)CCCCNC(C)=O INCHI=InChI=1S/C20H39N5O4/c1-17(26)22-12-4-3-5-14-24-19(28)9-10-20(29)25(16-8-11-21)15-7-6-13-23-18(2)27/h3-16,21H2,1-2H3,(H,22,26)(H,23,27)(H,24,28) INCHIAUX=LXOCQEXJLCYVJA-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290971 SCANS=9917 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016290973 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Succinic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCC(=O)N(CCCCNCCCN)C(C)=O INCHI=InChI=1S/C20H39N5O4/c1-17(26)23-14-4-3-5-15-24-19(28)9-10-20(29)25(18(2)27)16-7-6-12-22-13-8-11-21/h22H,3-16,21H2,1-2H3,(H,23,26)(H,24,28) INCHIAUX=GEPPYHVRCXIPPH-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290973 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290973 SCANS=9918 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016290975 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylspermidine_Undecanedioic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCC(=O)N(CCCCNCCCN)C(C)=O INCHI=InChI=1S/C27H53N5O4/c1-24(33)31(22-13-8-11-18-28)26(35)16-9-6-4-3-5-7-10-17-27(36)32(25(2)34)23-14-12-20-30-21-15-19-29/h30H,3-23,28-29H2,1-2H3 INCHIAUX=XQDIGSQPYWTOOP-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290975 SCANS=9919 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016290977 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Undecanedioic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CCCCCCCCCC(=O)N(CCCCCN)C(C)=O INCHI=InChI=1S/C27H53N5O4/c1-24(33)30-21-13-12-19-29-20-15-22-31-26(35)16-9-6-4-3-5-7-10-17-27(36)32(25(2)34)23-14-8-11-18-28/h29H,3-23,28H2,1-2H3,(H,30,33)(H,31,35) INCHIAUX=LGVCPKQNBQUJOI-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290977 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290977 SCANS=9920 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016290979 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Sebacic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CCCCCCCCC(=O)N(CCCCCN)C(C)=O INCHI=InChI=1S/C26H51N5O4/c1-23(32)29-20-12-11-18-28-19-14-21-30-25(34)15-8-5-3-4-6-9-16-26(35)31(24(2)33)22-13-7-10-17-27/h28H,3-22,27H2,1-2H3,(H,29,32)(H,30,34) INCHIAUX=BALPVZLOFYLPQL-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290979 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290979 SCANS=9921 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016290981 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylspermidine_Succinic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCC(=O)N(CCCCNCCCN)C(C)=O INCHI=InChI=1S/C20H39N5O4/c1-17(26)24(15-6-3-4-11-21)19(28)9-10-20(29)25(18(2)27)16-7-5-13-23-14-8-12-22/h23H,3-16,21-22H2,1-2H3 INCHIAUX=CXCDRUIIARKMHY-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290981 SCANS=9922 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016290983 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Succinic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CCC(=O)N(CCCCCN)C(C)=O INCHI=InChI=1S/C20H39N5O4/c1-17(26)23-14-6-5-12-22-13-8-15-24-19(28)9-10-20(29)25(18(2)27)16-7-3-4-11-21/h22H,3-16,21H2,1-2H3,(H,23,26)(H,24,28) INCHIAUX=IHLBTDHVEMTVLD-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290983 SCANS=9923 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016290985 PEPMASS=527.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylputrescine_Azelaic acid_N-Acetylspermine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCN(CCCCNCCCN)C(=O)CCCCCCCC(=O)N(CCCCN)C(C)=O INCHI=InChI=1S/C27H54N6O4/c1-24(34)31-20-13-22-32(21-11-9-18-30-19-12-17-29)26(36)14-6-4-3-5-7-15-27(37)33(25(2)35)23-10-8-16-28/h30H,3-23,28-29H2,1-2H3,(H,31,34) INCHIAUX=IURCMOYKGOTBFM-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290985 SCANS=9924 58.066071 11499.339844 74.967751 1645.880005 84.081306 8434.290039 86.097054 20745.259766 89.177727 2037.199951 92.549217 4248.629883 92.554207 3295.47998 107.086014 2978.959961 129.102402 317246.1875 135.116684 4127.390137 135.386124 2043.02002 152.1436 24358.800781 174.16066 1877.430054 180.139084 2082.179932 187.795441 1792.099976 198.149139 29992.789062 225.197815 3429.810059 226.157089 2272.25 226.179871 68533.132812 226.867188 2518.26001 238.180969 5275.240234 252.221863 2316.5 253.226517 18224.109375 255.057861 6469.279785 271.237885 146076.796875 283.237457 15428.450195 295.236908 6754.47998 323.623688 2368.610107 328.295593 17158.050781 340.296722 4314.0 354.274414 2643.209961 385.353088 14759.610352 399.332886 32094.439453 456.389832 2555.860107 481.192596 2031.430054 527.425842 5642.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016290987 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Carbamoylputrescine_Tetradecanedioic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC(=O)N(CCCCN)C(N)=O INCHI=InChI=1S/C26H51N5O4/c1-23(32)29-20-14-10-15-21-30-24(33)17-11-8-6-4-2-3-5-7-9-12-18-25(34)31(26(28)35)22-16-13-19-27/h2-22,27H2,1H3,(H2,28,35)(H,29,32)(H,30,33) INCHIAUX=GSZFYJWDKSKUIJ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290987 SCANS=9925 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016290989 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Tetradecanedioic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCCC(=O)NCCCCNC(N)=O INCHI=InChI=1S/C26H51N5O4/c1-23(32)31(22-16-10-13-19-27)25(34)18-12-9-7-5-3-2-4-6-8-11-17-24(33)29-20-14-15-21-30-26(28)35/h2-22,27H2,1H3,(H,29,33)(H3,28,30,35) INCHIAUX=PAELOHGFWIQTGO-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290989 SCANS=9926 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016290991 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Suberic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCC(=O)NC(=O)NCCCCN INCHI=InChI=1S/C20H39N5O4/c1-17(26)22-14-8-4-9-15-23-18(27)11-5-2-3-6-12-19(28)25-20(29)24-16-10-7-13-21/h2-16,21H2,1H3,(H,22,26)(H,23,27)(H2,24,25,28,29) INCHIAUX=AGPUEINTJILAJP-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290991 SCANS=9927 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016290993 PEPMASS=527.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylputrescine_Azelaic acid_N-Acetylspermine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCCC(=O)NCCCNCCCCNCCCNC(C)=O INCHI=InChI=1S/C27H54N6O4/c1-24(34)30-20-10-11-21-32-26(36)14-6-4-3-5-7-15-27(37)33-23-13-19-29-17-9-8-16-28-18-12-22-31-25(2)35/h28-29H,3-23H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37) INCHIAUX=OYGMPJRIGKAOGB-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290993 SCANS=9928 58.066071 11499.339844 74.967751 1645.880005 84.081306 8434.290039 86.097054 20745.259766 89.177727 2037.199951 92.549217 4248.629883 92.554207 3295.47998 107.086014 2978.959961 129.102402 317246.1875 135.116684 4127.390137 135.386124 2043.02002 152.1436 24358.800781 174.16066 1877.430054 180.139084 2082.179932 187.795441 1792.099976 198.149139 29992.789062 225.197815 3429.810059 226.157089 2272.25 226.179871 68533.132812 226.867188 2518.26001 238.180969 5275.240234 252.221863 2316.5 253.226517 18224.109375 255.057861 6469.279785 271.237885 146076.796875 283.237457 15428.450195 295.236908 6754.47998 323.623688 2368.610107 328.295593 17158.050781 340.296722 4314.0 354.274414 2643.209961 385.353088 14759.610352 399.332886 32094.439453 456.389832 2555.860107 481.192596 2031.430054 527.425842 5642.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016290996 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylspermidine_Malonic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CC(=O)N(CCCN)CCCCNC(C)=O INCHI=InChI=1S/C19H37N5O4/c1-16(25)21-10-4-3-5-12-23-18(27)15-19(28)24(14-8-9-20)13-7-6-11-22-17(2)26/h3-15,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,27) INCHIAUX=YFQMKKUSENIWFQ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290996 SCANS=9929 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016290998 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Suberic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCC(=O)N(CCCCN)C(N)=O INCHI=InChI=1S/C20H39N5O4/c1-17(26)23-14-8-4-9-15-24-18(27)11-5-2-3-6-12-19(28)25(20(22)29)16-10-7-13-21/h2-16,21H2,1H3,(H2,22,29)(H,23,26)(H,24,27) INCHIAUX=AWJBFZZVQDEVGP-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016290998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016290998 SCANS=9930 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016291000 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Undecanedioic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCC(=O)NCCCNCCCCNC(C)=O INCHI=InChI=1S/C27H53N5O4/c1-24(33)29-20-11-8-12-22-31-26(35)16-9-6-4-3-5-7-10-17-27(36)32-23-15-19-28-18-13-14-21-30-25(2)34/h28H,3-23H2,1-2H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36) INCHIAUX=HXUHFVBCXZFBTR-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291000 SCANS=9931 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016291002 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Pimelic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCC(=O)N(CCCCN)C(N)=O INCHI=InChI=1S/C19H37N5O4/c1-16(25)23(14-8-3-6-12-20)17(26)10-4-2-5-11-18(27)24(19(22)28)15-9-7-13-21/h2-15,20-21H2,1H3,(H2,22,28) INCHIAUX=ITAHAHSWLZFJQI-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291002 SCANS=9932 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016291004 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylspermidine_Undecanedioic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCC(=O)N(CCCCNCCCN)C(C)=O INCHI=InChI=1S/C27H53N5O4/c1-24(33)30-21-11-8-12-22-31-26(35)16-9-6-4-3-5-7-10-17-27(36)32(25(2)34)23-14-13-19-29-20-15-18-28/h29H,3-23,28H2,1-2H3,(H,30,33)(H,31,35) INCHIAUX=OOCKBAZPSLBNKZ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291004 SCANS=9933 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016291006 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Tetradecanedioic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC(=O)NCCCCNC(N)=O INCHI=InChI=1S/C26H51N5O4/c1-23(32)28-19-13-10-14-20-29-24(33)17-11-8-6-4-2-3-5-7-9-12-18-25(34)30-21-15-16-22-31-26(27)35/h2-22H2,1H3,(H,28,32)(H,29,33)(H,30,34)(H3,27,31,35) INCHIAUX=QYKILCJGGPPVPV-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291006 SCANS=9934 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016291008 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Malonic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CC(=O)N(CCCCCN)C(C)=O INCHI=InChI=1S/C19H37N5O4/c1-16(25)22-11-5-7-12-23(13-8-10-21)18(27)15-19(28)24(17(2)26)14-6-3-4-9-20/h3-15,20-21H2,1-2H3,(H,22,25) INCHIAUX=HUUMTNKVTJCNSB-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291008 SCANS=9935 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016291010 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Carbamoylputrescine_Pimelic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCC(=O)NCCCCNC(N)=O INCHI=InChI=1S/C19H37N5O4/c1-16(25)24(15-9-3-6-12-20)18(27)11-5-2-4-10-17(26)22-13-7-8-14-23-19(21)28/h2-15,20H2,1H3,(H,22,26)(H3,21,23,28) INCHIAUX=WTFWDRLEULGRTR-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291010 SCANS=9936 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016291012 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Suberic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCC(=O)NCCCCNC(N)=O INCHI=InChI=1S/C20H39N5O4/c1-17(26)22-13-7-4-8-14-23-18(27)11-5-2-3-6-12-19(28)24-15-9-10-16-25-20(21)29/h2-16H2,1H3,(H,22,26)(H,23,27)(H,24,28)(H3,21,25,29) INCHIAUX=VWBSUOFZNMNZNC-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291012 SCANS=9937 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016291014 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylspermidine_Malonic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CC(=O)N(CCCCNCCCN)C(C)=O INCHI=InChI=1S/C19H37N5O4/c1-16(25)23(13-6-3-4-9-20)18(27)15-19(28)24(17(2)26)14-7-5-11-22-12-8-10-21/h22H,3-15,20-21H2,1-2H3 INCHIAUX=HSYRKOWWYFRUPI-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291014 SCANS=9938 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016291016 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Pentadecanedioic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCCCC(=O)NC(=O)NCCCCN INCHI=InChI=1S/C27H53N5O4/c1-24(33)32(23-17-11-14-20-28)26(35)19-13-10-8-6-4-2-3-5-7-9-12-18-25(34)31-27(36)30-22-16-15-21-29/h2-23,28-29H2,1H3,(H2,30,31,34,36) INCHIAUX=OGQKYHHNSCVWHW-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291016 SCANS=9939 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016291018 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylspermidine_Malonic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CC(=O)N(CCCCNCCCN)C(C)=O INCHI=InChI=1S/C19H37N5O4/c1-16(25)22-12-4-3-5-13-23-18(27)15-19(28)24(17(2)26)14-7-6-10-21-11-8-9-20/h21H,3-15,20H2,1-2H3,(H,22,25)(H,23,27) INCHIAUX=MFFNMJWQDOQUOM-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291018 SCANS=9940 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016291021 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Sebacic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCC(=O)N(CCCN)CCCCNC(C)=O INCHI=InChI=1S/C26H51N5O4/c1-23(32)28-18-10-7-11-20-30-25(34)15-8-5-3-4-6-9-16-26(35)31(22-14-17-27)21-13-12-19-29-24(2)33/h3-22,27H2,1-2H3,(H,28,32)(H,29,33)(H,30,34) INCHIAUX=MFJNFRDTHCADEU-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291021 SCANS=9941 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016291023 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Sebacic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCC(=O)N(CCCCNCCCN)C(C)=O INCHI=InChI=1S/C26H51N5O4/c1-23(32)30(21-12-7-10-17-27)25(34)15-8-5-3-4-6-9-16-26(35)31(24(2)33)22-13-11-19-29-20-14-18-28/h29H,3-22,27-28H2,1-2H3 INCHIAUX=XCJPALOAZIUMCO-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291023 SCANS=9942 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016291025 PEPMASS=527.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylputrescine_Azelaic acid_N-Acetylspermine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCCC(=O)N(CCCN)CCCCNCCCNC(C)=O INCHI=InChI=1S/C27H54N6O4/c1-24(34)30-19-8-9-20-32-26(36)14-6-4-3-5-7-15-27(37)33(23-12-16-28)22-11-10-17-29-18-13-21-31-25(2)35/h29H,3-23,28H2,1-2H3,(H,30,34)(H,31,35)(H,32,36) INCHIAUX=PXURHEGKKSSPBP-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291025 SCANS=9943 58.066071 11499.339844 74.967751 1645.880005 84.081306 8434.290039 86.097054 20745.259766 89.177727 2037.199951 92.549217 4248.629883 92.554207 3295.47998 107.086014 2978.959961 129.102402 317246.1875 135.116684 4127.390137 135.386124 2043.02002 152.1436 24358.800781 174.16066 1877.430054 180.139084 2082.179932 187.795441 1792.099976 198.149139 29992.789062 225.197815 3429.810059 226.157089 2272.25 226.179871 68533.132812 226.867188 2518.26001 238.180969 5275.240234 252.221863 2316.5 253.226517 18224.109375 255.057861 6469.279785 271.237885 146076.796875 283.237457 15428.450195 295.236908 6754.47998 323.623688 2368.610107 328.295593 17158.050781 340.296722 4314.0 354.274414 2643.209961 385.353088 14759.610352 399.332886 32094.439453 456.389832 2555.860107 481.192596 2031.430054 527.425842 5642.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016291027 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Suberic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCC(=O)NCCCCNC(N)=O INCHI=InChI=1S/C20H39N5O4/c1-17(26)25(16-10-4-7-13-21)19(28)12-6-3-2-5-11-18(27)23-14-8-9-15-24-20(22)29/h2-16,21H2,1H3,(H,23,27)(H3,22,24,29) INCHIAUX=DRBQHLQORMKNDB-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291027 SCANS=9944 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016291029 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Sebacic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCC(=O)N(CCCCNCCCN)C(C)=O INCHI=InChI=1S/C26H51N5O4/c1-23(32)29-20-10-7-11-21-30-25(34)15-8-5-3-4-6-9-16-26(35)31(24(2)33)22-13-12-18-28-19-14-17-27/h28H,3-22,27H2,1-2H3,(H,29,32)(H,30,34) INCHIAUX=AIPGUWQIVYLSRV-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291029 SCANS=9945 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016291031 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Tetradecanedioic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCCC(=O)N(CCCCN)C(N)=O INCHI=InChI=1S/C26H51N5O4/c1-23(32)30(21-15-10-13-19-27)24(33)17-11-8-6-4-2-3-5-7-9-12-18-25(34)31(26(29)35)22-16-14-20-28/h2-22,27-28H2,1H3,(H2,29,35) INCHIAUX=NGBWVVMHRSLWBJ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291031 SCANS=9946 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016291033 PEPMASS=527.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylputrescine_Azelaic acid_N-Acetylspermine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCCC(=O)N(CCCCNCCCN)CCCNC(C)=O INCHI=InChI=1S/C27H54N6O4/c1-24(34)30-19-8-9-20-32-26(36)14-6-4-3-5-7-15-27(37)33(23-13-21-31-25(2)35)22-11-10-17-29-18-12-16-28/h29H,3-23,28H2,1-2H3,(H,30,34)(H,31,35)(H,32,36) INCHIAUX=YILWZIVHFCYLMG-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291033 SCANS=9947 58.066071 11499.339844 74.967751 1645.880005 84.081306 8434.290039 86.097054 20745.259766 89.177727 2037.199951 92.549217 4248.629883 92.554207 3295.47998 107.086014 2978.959961 129.102402 317246.1875 135.116684 4127.390137 135.386124 2043.02002 152.1436 24358.800781 174.16066 1877.430054 180.139084 2082.179932 187.795441 1792.099976 198.149139 29992.789062 225.197815 3429.810059 226.157089 2272.25 226.179871 68533.132812 226.867188 2518.26001 238.180969 5275.240234 252.221863 2316.5 253.226517 18224.109375 255.057861 6469.279785 271.237885 146076.796875 283.237457 15428.450195 295.236908 6754.47998 323.623688 2368.610107 328.295593 17158.050781 340.296722 4314.0 354.274414 2643.209961 385.353088 14759.610352 399.332886 32094.439453 456.389832 2555.860107 481.192596 2031.430054 527.425842 5642.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016291035 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylspermidine_Succinic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCC(=O)NCCCNCCCCNC(C)=O INCHI=InChI=1S/C20H39N5O4/c1-17(26)22-13-4-3-5-15-24-19(28)9-10-20(29)25-16-8-12-21-11-6-7-14-23-18(2)27/h21H,3-16H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)(H,25,29) INCHIAUX=HOCMEBFUQDHIBH-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291035 SCANS=9948 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016291037 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Malonic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CC(=O)NCCCNCCCCNC(C)=O INCHI=InChI=1S/C19H37N5O4/c1-16(25)21-11-4-3-5-13-23-18(27)15-19(28)24-14-8-10-20-9-6-7-12-22-17(2)26/h20H,3-15H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)(H,24,28) INCHIAUX=XNIDDIOECYSNKM-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291037 SCANS=9949 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016291039 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Undecanedioic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCC(=O)N(CCCN)CCCCNC(C)=O INCHI=InChI=1S/C27H53N5O4/c1-24(33)29-19-11-8-12-21-31-26(35)16-9-6-4-3-5-7-10-17-27(36)32(23-15-18-28)22-14-13-20-30-25(2)34/h3-23,28H2,1-2H3,(H,29,33)(H,30,34)(H,31,35) INCHIAUX=NBKOCNYOWNZJGK-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291039 SCANS=9950 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016291041 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Pimelic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCC(=O)NCCCCNC(N)=O INCHI=InChI=1S/C19H37N5O4/c1-16(25)21-12-6-3-7-13-22-17(26)10-4-2-5-11-18(27)23-14-8-9-15-24-19(20)28/h2-15H2,1H3,(H,21,25)(H,22,26)(H,23,27)(H3,20,24,28) INCHIAUX=UWVZKNQGFMZYLP-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291041 SCANS=9951 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016291044 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Pentadecanedioic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCCCC(=O)NCCCCNC(N)=O INCHI=InChI=1S/C27H53N5O4/c1-24(33)32(23-17-11-14-20-28)26(35)19-13-10-8-6-4-2-3-5-7-9-12-18-25(34)30-21-15-16-22-31-27(29)36/h2-23,28H2,1H3,(H,30,34)(H3,29,31,36) INCHIAUX=QCFYJFZPJJRWKD-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291044 SCANS=9952 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016291046 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Tetradecanedioic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC(=O)NC(=O)NCCCCN INCHI=InChI=1S/C26H51N5O4/c1-23(32)28-20-14-10-15-21-29-24(33)17-11-8-6-4-2-3-5-7-9-12-18-25(34)31-26(35)30-22-16-13-19-27/h2-22,27H2,1H3,(H,28,32)(H,29,33)(H2,30,31,34,35) INCHIAUX=VTJYDQSMTQPRBP-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291046 SCANS=9953 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016291048 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Sebacic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CCCCCCCCC(=O)N(CCCCCN)C(C)=O INCHI=InChI=1S/C26H51N5O4/c1-23(32)29-19-11-13-20-30(21-14-18-28)25(34)15-8-5-3-4-6-9-16-26(35)31(24(2)33)22-12-7-10-17-27/h3-22,27-28H2,1-2H3,(H,29,32) INCHIAUX=OISAYTIIALBBCV-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291048 SCANS=9954 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016291050 PEPMASS=498.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Sebacic acid_N-Acetylspermidine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCC(=O)NCCCNCCCCNC(C)=O INCHI=InChI=1S/C26H51N5O4/c1-23(32)28-19-10-7-11-21-30-25(34)15-8-5-3-4-6-9-16-26(35)31-22-14-18-27-17-12-13-20-29-24(2)33/h27H,3-22H2,1-2H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35) INCHIAUX=HOCJKDPTQOGVDI-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291050 SCANS=9955 55.372219 2578.939941 58.065971 2781.01001 68.014969 1564.609985 69.070702 2988.0 69.07589 1503.150024 70.065788 7944.740234 72.045036 1943.650024 72.08139 2677.600098 72.326523 1879.329956 81.07 1664.51001 84.081612 8999.209961 86.097069 30319.529297 90.97702 3977.379883 92.550903 8571.280273 95.988022 1629.300049 100.075989 5676.879883 101.060097 2198.699951 103.123306 3448.949951 107.085739 3390.669922 110.097481 1930.790039 110.149498 1884.810059 111.044456 2775.030029 121.101479 2380.370117 128.107132 29608.259766 129.05452 4474.569824 129.102386 53302.738281 129.112045 2133.290039 135.116959 2819.01001 140.431 2017.119995 145.133698 24314.429688 147.065521 2429.310059 149.13237 5700.790039 152.143219 5366.339844 154.122772 5215.209961 158.963913 1882.089966 163.770706 1740.680054 167.142899 2891.409912 168.101913 2878.72998 174.159119 4685.919922 182.117477 3892.810059 186.112549 17993.669922 188.370178 1811.660034 198.148544 6971.689941 200.127792 20367.970703 215.032898 1832.140015 226.950577 3616.169922 231.159027 5907.959961 237.195953 5307.640137 238.179688 15698.219727 243.170059 49415.460938 252.195053 4971.140137 256.190491 2489.620117 266.209991 6055.390137 270.206299 87238.898438 284.222687 9232.950195 323.271851 2112.969971 327.263763 8336.910156 352.321808 4459.549805 353.571136 1785.160034 382.30069 87140.046875 427.361755 130010.679688 467.358521 6205.089844 498.286682 3173.629883 498.353485 46432.53125 498.422577 7226.279785 515.692383 2139.97998 521.636658 2268.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016291052 PEPMASS=527.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylputrescine_Azelaic acid_N-Acetylspermine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCCC(=O)N(CCCNCCCCNCCCN)C(C)=O INCHI=InChI=1S/C27H54N6O4/c1-24(34)31-21-10-11-22-32-26(36)14-6-4-3-5-7-15-27(37)33(25(2)35)23-13-20-30-18-9-8-17-29-19-12-16-28/h29-30H,3-23,28H2,1-2H3,(H,31,34)(H,32,36) INCHIAUX=ZVYZYDKHUCQEAF-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291052 SCANS=9956 58.066071 11499.339844 74.967751 1645.880005 84.081306 8434.290039 86.097054 20745.259766 89.177727 2037.199951 92.549217 4248.629883 92.554207 3295.47998 107.086014 2978.959961 129.102402 317246.1875 135.116684 4127.390137 135.386124 2043.02002 152.1436 24358.800781 174.16066 1877.430054 180.139084 2082.179932 187.795441 1792.099976 198.149139 29992.789062 225.197815 3429.810059 226.157089 2272.25 226.179871 68533.132812 226.867188 2518.26001 238.180969 5275.240234 252.221863 2316.5 253.226517 18224.109375 255.057861 6469.279785 271.237885 146076.796875 283.237457 15428.450195 295.236908 6754.47998 323.623688 2368.610107 328.295593 17158.050781 340.296722 4314.0 354.274414 2643.209961 385.353088 14759.610352 399.332886 32094.439453 456.389832 2555.860107 481.192596 2031.430054 527.425842 5642.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016291054 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Pentadecanedioic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCCCC(=O)N(CCCCN)C(N)=O INCHI=InChI=1S/C27H53N5O4/c1-24(33)31(22-16-11-14-20-28)25(34)18-12-9-7-5-3-2-4-6-8-10-13-19-26(35)32(27(30)36)23-17-15-21-29/h2-23,28-29H2,1H3,(H2,30,36) INCHIAUX=HGNCXMSMMSJYHJ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291054 SCANS=9957 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016291056 PEPMASS=414.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Carbamoylputrescine_Suberic acid_N-Acetylcadavarine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCC(=O)NC(=O)NCCCCN INCHI=InChI=1S/C20H39N5O4/c1-17(26)25(16-10-4-7-13-21)19(28)12-6-3-2-5-11-18(27)24-20(29)23-15-9-8-14-22/h2-16,21-22H2,1H3,(H2,23,24,27,29) INCHIAUX=STXYBIZFZLCUGX-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291056 SCANS=9958 51.269661 3633.669922 53.233952 3960.73999 55.01894 10909.219727 58.063839 5414.850098 58.066021 56816.5 60.045261 12264.209961 60.676899 4042.709961 69.070763 20840.800781 70.065903 14753.570312 72.045303 30738.650391 83.086441 5791.470215 84.044891 8092.209961 84.08139 48141.648438 86.060577 17514.240234 86.097054 528100.5625 86.101082 7775.819824 86.102654 8357.830078 92.546654 5305.529785 92.552063 18382.980469 98.054337 9950.290039 98.060562 174269.15625 100.076088 20702.939453 103.12336 58779.410156 110.060539 8798.5 110.096718 5700.879883 112.076134 28686.480469 114.055199 46646.511719 114.091652 90087.390625 123.091476 6788.620117 123.170753 4970.839844 126.04792 6628.490234 126.055077 262622.4375 126.064568 10709.379883 126.091431 60517.910156 128.07103 6956.25 128.107132 351118.1875 129.102341 566889.0625 140.070496 14429.679688 142.086319 114801.5625 144.065643 50852.148438 145.133759 83803.101562 154.060303 17230.330078 154.086212 2228583.25 154.121307 15472.290039 156.102264 9580.830078 158.081406 8637.459961 168.10199 53205.0 172.096313 28613.279297 174.159912 27988.759766 175.096039 6809.189941 181.133301 7632.370117 182.117676 108517.617188 186.112274 10463.509766 196.133499 8504.370117 198.16008 6256.810059 199.144058 408673.84375 200.128418 23147.640625 205.765442 5630.399902 213.15892 7178.740234 214.143524 59113.941406 215.138062 36474.949219 228.159271 5449.950195 241.135361 8093.319824 241.154388 425348.0625 257.190857 5027.939941 268.201752 7318.319824 280.201508 40264.949219 286.212494 134732.546875 286.239349 3898.25 298.211823 555921.625 325.259399 10002.339844 343.269806 2031304.125 343.356812 14325.280273 414.257782 34413.78125 414.307861 70771.492188 422.189514 5591.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016291058 PEPMASS=400.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Pimelic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCC(=O)NC(=O)NCCCCN INCHI=InChI=1S/C19H37N5O4/c1-16(25)21-13-7-3-8-14-22-17(26)10-4-2-5-11-18(27)24-19(28)23-15-9-6-12-20/h2-15,20H2,1H3,(H,21,25)(H,22,26)(H2,23,24,27,28) INCHIAUX=VXSXLJFPINHRCE-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291058 SCANS=9959 52.029671 2181.929932 54.042049 2260.949951 55.572929 3003.590088 56.014061 3947.129883 58.066021 45302.671875 60.045311 8704.339844 69.070808 10587.990234 70.06575 7438.859863 72.045242 22477.400391 72.081703 7812.740234 83.086449 4943.180176 84.045174 3015.959961 84.081413 46084.121094 85.648567 2595.100098 86.097054 202231.828125 92.552147 9938.650391 94.383423 2778.429932 98.060417 30460.720703 100.03981 26712.109375 100.076347 25860.490234 103.12352 13432.459961 112.076134 5490.779785 114.09169 123075.828125 121.102219 3370.159912 123.091988 9743.870117 126.055054 50620.949219 126.091637 13059.230469 128.07074 132309.265625 128.107162 208903.109375 129.102371 1119686.25 129.145416 3479.110107 131.117996 6121.279785 133.661819 3448.659912 142.086578 7218.410156 144.065552 13886.799805 145.116913 4169.919922 145.133575 286706.1875 145.15036 4432.100098 153.101654 3948.610107 154.086227 473084.53125 163.148834 3586.01001 167.11763 8454.30957 168.101807 65766.453125 172.097214 8089.810059 174.159775 20278.900391 180.174011 3126.669922 185.128494 155770.484375 186.11261 18338.599609 199.144302 25274.199219 200.128052 7953.959961 213.15947 4454.0 213.214844 3447.889893 215.138916 6354.450195 217.385025 2982.449951 226.179794 5968.77002 227.13884 645645.75 227.157318 10695.80957 243.170135 5505.049805 254.185242 9721.799805 254.210648 8730.790039 266.18573 5420.970215 272.196686 236846.8125 272.221008 4375.359863 272.226593 7793.850098 284.195343 97006.828125 284.221954 84012.320312 311.240112 4391.5 329.252655 423479.90625 355.229919 4450.310059 400.239075 5747.290039 400.284821 31130.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016291060 PEPMASS=512.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylcadavarine_Pentadecanedioic acid_N-Carbamoylputrescine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCCCC(=O)NCCCCNC(N)=O INCHI=InChI=1S/C27H53N5O4/c1-24(33)29-20-14-11-15-21-30-25(34)18-12-9-7-5-3-2-4-6-8-10-13-19-26(35)31-22-16-17-23-32-27(28)36/h2-23H2,1H3,(H,29,33)(H,30,34)(H,31,35)(H3,28,32,36) INCHIAUX=IEZXZMCZYTYSJB-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291060 SCANS=9960 55.055031 2095.439941 56.929588 4046.969971 58.065861 3909.860107 62.415981 1841.02002 67.653313 1756.560059 69.070511 4260.040039 70.065964 18262.730469 70.071999 1734.48999 72.044952 2451.649902 72.081459 3288.620117 78.352219 1798.709961 81.070587 3269.899902 83.086052 3034.379883 84.08149 13328.209961 85.134453 1969.699951 86.0924 2627.790039 86.097107 28660.529297 92.548843 5881.529785 92.555183 4633.490234 95.085762 2349.459961 97.101852 2464.01001 98.096771 2935.909912 99.695312 1974.52002 100.076233 3363.98999 101.059967 3907.01001 101.540199 2096.600098 103.123154 3970.5 107.086113 2839.320068 108.311249 2060.560059 110.096939 4704.410156 111.044296 6414.02002 128.070694 2945.110107 128.107056 28224.050781 129.054321 7665.540039 129.102188 12651.379883 140.069855 2390.219971 140.106781 2737.870117 145.134033 21204.240234 147.065063 5117.290039 149.132248 3714.959961 154.12236 6755.189941 163.147705 5397.580078 166.158936 8136.529785 168.1017 16102.610352 171.476227 1852.939941 173.132996 1951.420044 174.160019 2450.25 180.17453 4186.040039 181.158691 4480.25 182.117477 5849.600098 186.112549 99631.3125 200.128006 25420.199219 212.164001 6145.589844 226.179611 2778.25 243.170334 45035.410156 245.174194 6587.549805 251.211487 3598.649902 252.195679 10826.75 255.171295 2017.160034 266.211945 6306.259766 280.226135 11394.200195 284.221863 87526.65625 298.237671 28904.990234 341.279602 60135.371094 341.312134 1287.709961 396.269318 3144.330078 396.322113 97191.046875 396.376404 2402.300049 441.379669 115742.601562 441.441742 4492.689941 512.312195 3089.659912 512.368835 82414.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016291062 PEPMASS=527.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylputrescine_Azelaic acid_N-Acetylspermine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCNCCCCNCCCNC(=O)CCCCCCCC(=O)N(CCCCN)C(C)=O INCHI=InChI=1S/C27H54N6O4/c1-24(34)31-21-12-19-29-17-9-10-18-30-20-13-22-32-26(36)14-6-4-3-5-7-15-27(37)33(25(2)35)23-11-8-16-28/h29-30H,3-23,28H2,1-2H3,(H,31,34)(H,32,36) INCHIAUX=VMVGJCFQPMJUQP-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291062 SCANS=9961 58.066071 11499.339844 74.967751 1645.880005 84.081306 8434.290039 86.097054 20745.259766 89.177727 2037.199951 92.549217 4248.629883 92.554207 3295.47998 107.086014 2978.959961 129.102402 317246.1875 135.116684 4127.390137 135.386124 2043.02002 152.1436 24358.800781 174.16066 1877.430054 180.139084 2082.179932 187.795441 1792.099976 198.149139 29992.789062 225.197815 3429.810059 226.157089 2272.25 226.179871 68533.132812 226.867188 2518.26001 238.180969 5275.240234 252.221863 2316.5 253.226517 18224.109375 255.057861 6469.279785 271.237885 146076.796875 283.237457 15428.450195 295.236908 6754.47998 323.623688 2368.610107 328.295593 17158.050781 340.296722 4314.0 354.274414 2643.209961 385.353088 14759.610352 399.332886 32094.439453 456.389832 2555.860107 481.192596 2031.430054 527.425842 5642.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016291064 PEPMASS=527.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylputrescine_Azelaic acid_N-Acetylspermine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCCCCCC(=O)N(CCCNCCCCNCCCN)C(C)=O INCHI=InChI=1S/C27H54N6O4/c1-24(34)32(22-11-8-16-28)26(36)14-6-4-3-5-7-15-27(37)33(25(2)35)23-13-21-31-19-10-9-18-30-20-12-17-29/h30-31H,3-23,28-29H2,1-2H3 INCHIAUX=MGFOBYBPSOMOCE-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291064 SCANS=9962 58.066071 11499.339844 74.967751 1645.880005 84.081306 8434.290039 86.097054 20745.259766 89.177727 2037.199951 92.549217 4248.629883 92.554207 3295.47998 107.086014 2978.959961 129.102402 317246.1875 135.116684 4127.390137 135.386124 2043.02002 152.1436 24358.800781 174.16066 1877.430054 180.139084 2082.179932 187.795441 1792.099976 198.149139 29992.789062 225.197815 3429.810059 226.157089 2272.25 226.179871 68533.132812 226.867188 2518.26001 238.180969 5275.240234 252.221863 2316.5 253.226517 18224.109375 255.057861 6469.279785 271.237885 146076.796875 283.237457 15428.450195 295.236908 6754.47998 323.623688 2368.610107 328.295593 17158.050781 340.296722 4314.0 354.274414 2643.209961 385.353088 14759.610352 399.332886 32094.439453 456.389832 2555.860107 481.192596 2031.430054 527.425842 5642.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016291066 PEPMASS=527.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylputrescine_Azelaic acid_N-Acetylspermine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCNCCCCN(CCCN)C(=O)CCCCCCCC(=O)N(CCCCN)C(C)=O INCHI=InChI=1S/C27H54N6O4/c1-24(34)31-20-13-19-30-18-9-11-21-32(22-12-17-29)26(36)14-6-4-3-5-7-15-27(37)33(25(2)35)23-10-8-16-28/h30H,3-23,28-29H2,1-2H3,(H,31,34) INCHIAUX=DADWXXSSBMZDSG-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291066 SCANS=9963 58.066071 11499.339844 74.967751 1645.880005 84.081306 8434.290039 86.097054 20745.259766 89.177727 2037.199951 92.549217 4248.629883 92.554207 3295.47998 107.086014 2978.959961 129.102402 317246.1875 135.116684 4127.390137 135.386124 2043.02002 152.1436 24358.800781 174.16066 1877.430054 180.139084 2082.179932 187.795441 1792.099976 198.149139 29992.789062 225.197815 3429.810059 226.157089 2272.25 226.179871 68533.132812 226.867188 2518.26001 238.180969 5275.240234 252.221863 2316.5 253.226517 18224.109375 255.057861 6469.279785 271.237885 146076.796875 283.237457 15428.450195 295.236908 6754.47998 323.623688 2368.610107 328.295593 17158.050781 340.296722 4314.0 354.274414 2643.209961 385.353088 14759.610352 399.332886 32094.439453 456.389832 2555.860107 481.192596 2031.430054 527.425842 5642.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016291069 PEPMASS=188.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylspermidine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCN INCHI=InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13) INCHIAUX=FONIWJIDLJEJTL-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291069 SCANS=9964 51.418621 3428.560059 54.354439 3969.169922 58.063011 5299.540039 58.066021 209872.828125 58.068489 4336.339844 58.068981 7568.97998 59.069359 10361.009766 72.045143 23415.169922 79.827362 3168.830078 81.024422 4125.910156 84.045418 4468.759766 84.081093 6566.990234 86.096916 13316.719727 92.549477 6295.799805 92.554039 8468.730469 100.112518 4937.72998 101.071472 123555.117188 103.123497 6613.0 115.123421 16121.429688 116.126381 14753.570312 117.130638 6633.319824 129.060013 12997.919922 129.064667 9259.889648 129.070969 19463.550781 129.076508 41057.53125 129.082306 102596.421875 129.086868 81015.671875 129.102386 15785452.0 129.118332 92152.84375 129.122406 106114.867188 129.128357 34358.359375 129.139572 14157.280273 129.146118 6559.689941 143.082275 29184.560547 143.117599 55525.789062 158.795059 5036.740234 170.117859 6135.799805 188.141357 23403.640625 188.175751 718128.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016291071 PEPMASS=245.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=N-Acetylspermine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCNCCCCNCCCN INCHI=InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17) INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291071 SCANS=9965 52.33923 1351.060059 55.055099 5997.069824 56.014042 3562.050049 57.07074 2575.949951 58.065979 35619.140625 58.06868 2396.360107 62.794559 1369.310059 67.055153 4413.97998 69.070633 5268.75 70.066017 2028.660034 71.086372 2495.580078 72.081627 4464.129883 77.571381 1676.650024 79.054863 2488.449951 79.924713 1582.290039 81.070732 9771.019531 83.050308 1555.800049 83.061157 1523.98999 83.086197 7906.830078 84.045097 7450.169922 84.081581 11236.740234 86.060852 2060.97998 86.097076 224084.09375 88.152077 1554.839966 92.549782 2582.669922 92.554413 2447.610107 93.070427 6432.919922 95.086098 11853.879883 97.065338 5653.549805 97.101959 10020.349609 99.092133 2010.369995 103.123291 4864.930176 107.08609 10074.730469 109.101593 2294.679932 111.080788 3489.350098 111.092117 5970.049805 113.071297 346625.6875 115.075813 2154.719971 115.086998 1830.160034 121.101601 6387.649902 121.123283 1714.859985 123.117348 3204.870117 125.096039 5821.740234 129.102371 67732.65625 129.111984 3051.080078 130.106384 2913.5 131.085587 3261.669922 134.591995 1854.949951 135.117691 2195.560059 139.111908 2502.879883 139.148148 1719.689941 141.079376 6956.52002 141.10228 1078249.0 141.120117 4518.569824 141.125198 7078.080078 142.133911 6414.290039 143.070709 2120.290039 143.11795 567755.4375 148.607941 2740.050049 154.133804 3983.959961 156.149811 3319.51001 163.148132 33765.578125 168.131226 7769.319824 168.149124 5821.27002 170.165161 8038.189941 172.595978 6414.209961 173.132675 12038.549805 181.158279 15302.719727 186.12558 6211.209961 186.133499 3967.070068 186.160126 945210.625 186.194351 6866.649902 186.612228 14834.209961 191.143509 1830.26001 195.037766 1841.619995 197.668274 3835.570068 197.68631 5439.740234 199.190506 2670.649902 200.127502 11214.089844 209.103683 4990.689941 209.154358 3268.820068 216.148163 20218.119141 218.141235 2984.540039 220.688858 5179.890137 227.223145 2771.02002 237.134308 7749.810059 245.150177 4043.320068 245.172729 18382.929688 245.233383 85563.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016291073 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C20H38N2O4/c1-18(23)22(17-13-9-12-16-21)19(24)14-10-7-5-3-2-4-6-8-11-15-20(25)26/h2-17,21H2,1H3,(H,25,26) INCHIAUX=GOKRZQQAKRLIGB-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291073 SCANS=9966 55.055119 3584.659912 57.070759 2165.550049 60.0452 2767.080078 63.936291 1430.0 67.055077 2176.800049 69.070686 7652.600098 70.065857 1937.52002 72.045197 16513.539062 72.081573 42872.878906 81.070732 4147.080078 83.086014 3833.399902 86.097031 20181.150391 88.022041 1525.910034 92.548042 4237.129883 92.554604 5773.819824 93.070686 2478.72998 95.086014 7756.779785 97.065277 3560.649902 97.101547 5882.27002 102.14196 1534.27002 105.17556 1673.869995 107.085861 2552.600098 109.101807 3233.790039 111.081017 1948.660034 111.116867 1681.910034 113.107643 5998.850098 114.091698 352456.6875 121.101578 8762.55957 125.096443 2333.76001 126.448036 1620.5 128.107147 41722.75 129.102478 5003.200195 131.117996 116150.796875 135.117081 4459.279785 138.126114 1954.02002 139.111588 2771.98999 145.133743 22312.859375 171.151901 1923.099976 177.163773 7927.930176 187.148544 5499.240234 194.190506 7409.879883 195.174377 2767.73999 226.180008 5914.509766 240.195251 14805.790039 248.217087 2017.97998 259.190308 11579.950195 266.248199 2166.800049 293.259155 5544.660156 294.242523 31393.410156 311.269165 9754.110352 312.253082 291554.53125 326.269348 4996.950195 329.279694 6827.580078 353.280457 24670.720703 353.322601 3736.830078 371.287628 16193.450195 371.326965 3215.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016291075 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C20H38N2O4/c1-18(23)22(17-13-9-12-16-21)19(24)14-10-7-5-3-2-4-6-8-11-15-20(25)26/h2-17,21H2,1H3,(H,25,26) INCHIAUX=GOKRZQQAKRLIGB-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291075 SCANS=9967 51.575241 8319.620117 52.29575 8448.0 55.05513 53179.808594 56.11087 13155.759766 57.07066 22111.039062 60.0453 109022.578125 63.45137 9435.780273 67.055077 46018.230469 69.070709 709484.25 69.074547 22513.910156 69.076271 13759.200195 70.065979 78585.039062 71.086357 15907.870117 72.041252 20793.970703 72.045189 409721.125 72.11956 10229.80957 79.054901 39871.730469 81.070534 99972.796875 83.086189 122876.140625 84.081497 89508.742188 85.065048 10060.879883 86.097099 3505018.75 86.10099 65288.550781 91.054733 19281.240234 92.550278 30024.859375 92.555557 16372.040039 93.070358 85579.117188 95.086052 153595.140625 97.059708 11149.700195 97.065292 49089.921875 97.101707 86951.703125 103.123573 36284.5 107.086037 117994.59375 109.101913 30675.759766 110.096642 13533.860352 111.080856 46112.269531 117.812233 9835.780273 121.101463 127965.796875 123.116913 19085.460938 124.112267 26910.550781 125.096199 36802.660156 127.123901 11803.889648 128.087234 49946.679688 128.107193 7718290.5 128.122375 42473.160156 128.126968 48060.839844 129.091232 11847.599609 131.085724 49619.660156 135.116943 48321.179688 138.127747 24814.039062 139.111801 28022.039062 145.133621 4375169.0 146.11795 21160.289062 147.116898 15046.269531 163.148178 195390.796875 173.132111 62552.011719 174.790665 11636.230469 180.174683 429632.5 181.158646 78572.023438 190.158813 27885.210938 191.143005 15291.480469 208.168518 62486.660156 209.153473 21640.640625 226.157181 20478.279297 226.18013 875576.375 227.163986 14440.099609 245.174759 103962.296875 265.215637 16505.990234 266.248047 30459.919922 276.229919 13045.570312 277.216705 60176.300781 293.258392 154585.3125 294.242706 1739642.25 311.269135 218923.828125 312.253143 2636396.25 329.280182 132364.640625 353.279633 1071962.625 371.290039 443656.0 371.336761 20409.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016291077 PEPMASS=456.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hexadecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C25H49N3O4/c1-23(29)27-21-15-14-19-26-20-16-22-28-24(30)17-12-10-8-6-4-2-3-5-7-9-11-13-18-25(31)32/h26H,2-22H2,1H3,(H,27,29)(H,28,30)(H,31,32) INCHIAUX=YWZUANREEIIRCG-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291077 SCANS=9968 50.175541 1673.680054 50.70612 2117.129883 50.70858 26680.689453 52.55275 1580.859985 55.055 3869.679932 57.070671 3433.52002 58.065689 7933.279785 67.054863 3399.23999 69.070717 3776.800049 72.045273 2848.01001 72.081306 5249.75 72.561363 1650.650024 79.054619 2575.340088 81.070236 5814.910156 83.085876 7871.839844 84.081192 7950.790039 85.101463 2395.77002 86.096741 7686.700195 86.101318 1848.550049 88.230614 1772.560059 92.333122 1968.439941 92.551407 9419.94043 93.070358 2698.47998 95.086189 9378.299805 97.065163 4011.110107 97.101509 8322.530273 100.076187 14808.129883 100.127182 1795.900024 103.123337 2327.040039 107.085922 9401.519531 109.101334 7326.220215 111.080803 3324.699951 111.116882 1934.77002 112.112556 13287.070312 114.084396 2927.129883 114.091713 32910.320312 121.101051 7968.310059 123.117172 6219.049805 125.096313 5661.330078 129.102386 99239.8125 129.109787 1571.969971 129.112137 3363.439941 131.11795 2968.129883 133.101135 2330.919922 135.116837 11637.839844 139.111328 4996.319824 143.107071 1942.670044 143.117508 2499.199951 149.132217 7397.879883 153.127426 3418.350098 159.117294 2445.100098 163.147919 5900.259766 166.159485 3703.300049 167.142792 3243.310059 171.136063 3159.629883 171.149216 24898.630859 171.564636 2408.280029 174.159561 5644.02002 180.175949 1963.359985 188.175491 11658.55957 205.195694 6693.490234 212.175629 6603.459961 213.163406 3054.52002 215.179535 1962.699951 223.204071 2825.800049 224.283981 1922.199951 230.186676 6382.330078 233.191986 2600.76001 268.225128 2575.439941 279.85733 2249.610107 282.242432 3560.860107 287.223206 10762.639648 308.258698 27819.460938 310.272736 11247.269531 322.274628 3847.459961 325.284119 5970.939941 326.190002 3367.330078 326.268799 483496.46875 340.242126 2872.870117 340.283997 94314.71875 367.262573 3707.310059 385.274414 9471.120117 385.341492 61674.410156 397.305878 6337.450195 438.370026 18374.339844 439.353394 13368.009766 456.379333 494626.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016291079 PEPMASS=343.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Dodecanedioic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C18H34N2O4/c1-16(21)20(15-11-10-14-19)17(22)12-8-6-4-2-3-5-7-9-13-18(23)24/h2-15,19H2,1H3,(H,23,24) INCHIAUX=MFHRHHPJDNAEHW-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291079 SCANS=9969 55.055191 18045.130859 57.070881 3889.02002 58.065979 1872.339966 60.045349 10525.150391 67.055061 7874.060059 69.070686 28979.689453 70.065979 9776.330078 71.049873 3018.810059 71.054291 3076.459961 71.08622 3155.070068 72.045227 60680.140625 72.081596 210793.265625 76.477203 2029.810059 79.055 5718.450195 80.948189 2409.040039 81.070534 22049.779297 83.049858 2690.379883 83.086273 32337.519531 84.081383 2226.189941 85.065521 2881.469971 86.09716 27537.75 90.055634 2877.639893 91.054939 3918.550049 92.549843 5680.919922 93.070503 23377.259766 95.04969 2269.76001 95.086151 13752.339844 97.065239 15772.0 97.10183 11812.5 98.060913 3327.179932 101.060249 2230.02002 101.096458 2519.919922 107.085953 25367.150391 109.101913 11166.089844 110.097023 2412.780029 111.080727 15873.570312 113.107773 30118.919922 114.075089 11863.870117 114.078537 5877.0 114.091743 1486799.5 114.108231 10035.040039 114.112991 3892.52002 115.075363 2140.110107 121.101646 18567.849609 123.117233 3319.97998 124.112244 3279.540039 125.096443 7488.569824 128.107239 54105.910156 129.102493 8286.830078 131.085938 4834.609863 131.118057 547667.375 133.101456 4761.540039 135.117172 10272.820312 143.624496 2122.179932 145.133621 32318.599609 147.117401 2923.659912 149.132645 79826.296875 149.144547 4056.379883 152.143753 3278.209961 154.122147 2116.330078 159.116699 12951.450195 166.159012 50185.378906 167.143112 33337.789062 170.059906 2645.800049 174.160477 2226.610107 177.127457 7002.77002 177.163437 2308.969971 185.154144 2225.01001 194.153473 5330.319824 195.138504 6396.629883 195.174301 1824.709961 196.169266 2937.840088 198.149048 4948.549805 207.025024 2693.449951 212.164566 82676.101562 213.148224 4922.259766 224.165039 4798.140137 231.136551 4731.72998 231.159103 79616.796875 237.184875 2401.699951 238.216904 10105.410156 246.79776 2484.790039 265.227478 29265.910156 266.18158 2106.469971 266.211517 126549.289062 278.159058 2164.129883 283.237946 40037.550781 283.268677 2557.860107 284.156403 8889.120117 284.171295 5860.22998 284.221954 1383437.25 284.28775 8507.290039 284.305176 3097.370117 298.237274 39751.101562 301.248657 29763.890625 325.248474 118035.03125 325.284576 2675.870117 343.112091 3158.820068 343.258728 62741.019531 343.296661 22459.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016291081 PEPMASS=428.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tetradecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCNCCCN)C(=O)CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C23H45N3O4/c1-21(27)26(20-13-12-18-25-19-14-17-24)22(28)15-10-8-6-4-2-3-5-7-9-11-16-23(29)30/h25H,2-20,24H2,1H3,(H,29,30) INCHIAUX=DWJKJCJDXZFBGR-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291081 SCANS=9970 55.055199 4767.5 57.070728 4248.720215 57.82996 1553.359985 58.06599 11216.320312 59.770142 1540.959961 60.081638 2256.629883 67.054939 6489.379883 69.070686 16401.140625 71.086273 6326.319824 73.065453 2598.22998 79.055107 4771.819824 81.070557 14150.889648 83.049828 3870.449951 83.086021 12967.150391 86.09697 2362.97998 92.551773 8172.120117 93.070473 10416.990234 95.086098 26845.169922 97.065247 11627.94043 97.101646 21279.25 101.059914 2395.219971 107.085922 14211.69043 109.101677 11168.330078 111.080978 10041.900391 111.091911 3101.129883 111.117149 6346.939941 115.075508 4803.640137 121.101517 24161.890625 123.117073 3524.76001 123.613579 1993.51001 124.111473 2525.570068 125.096291 12057.849609 129.102356 265306.84375 131.085968 2982.790039 135.116516 16156.379883 137.132263 3074.76001 138.127869 4065.560059 139.111511 11705.580078 143.118088 4133.490234 145.101303 3743.47998 149.132828 3572.51001 152.143188 3715.129883 153.127625 5679.189941 157.121231 1776.199951 170.165268 11269.900391 177.163788 34332.070312 187.14798 9922.860352 194.190826 10931.900391 195.174454 16497.789062 205.158829 2238.649902 223.168701 3316.639893 240.195297 13818.0 259.190308 40673.578125 280.196106 2428.360107 280.227112 65252.308594 298.167786 9996.480469 298.181488 9169.040039 298.237488 1575282.0 298.293427 7786.109863 298.307861 12318.070312 298.347748 3270.790039 304.104187 2255.810059 357.310852 209757.375 357.357849 3602.810059 369.227478 4634.620117 369.274536 134706.296875 428.348816 23378.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016291083 PEPMASS=428.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tetradecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCNCCCN)C(=O)CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C23H45N3O4/c1-21(27)26(20-13-12-18-25-19-14-17-24)22(28)15-10-8-6-4-2-3-5-7-9-11-16-23(29)30/h25H,2-20,24H2,1H3,(H,29,30) INCHIAUX=DWJKJCJDXZFBGR-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291083 SCANS=9971 55.054981 5027.629883 57.070591 5576.870117 57.616058 1699.199951 58.066029 14007.070312 59.144459 1782.98999 65.800728 1741.790039 67.054787 4840.799805 69.070686 18364.460938 71.049469 2891.719971 71.086166 7278.990234 72.045036 5212.060059 72.081512 13258.519531 74.557953 2252.830078 76.076187 3055.27002 79.054741 5172.5 81.07061 20476.970703 83.049294 2320.780029 83.086143 22761.820312 84.081467 13933.570312 85.065323 2223.860107 85.076187 2840.780029 86.096703 2773.469971 89.531799 2190.969971 91.995644 2316.610107 92.548843 6035.330078 92.554832 3308.719971 93.070663 10499.360352 95.080513 2400.01001 95.08606 33047.179688 97.065193 13323.410156 97.101799 24675.259766 97.714844 2160.52002 99.080803 2740.310059 100.076202 19431.550781 101.059731 3112.350098 102.627563 2274.76001 107.085442 21097.730469 109.101517 15588.650391 110.096642 2598.620117 111.080513 11355.480469 111.116852 9451.19043 112.076576 2838.02002 112.112556 23984.25 114.091713 93091.742188 115.075607 3212.159912 121.101402 35607.730469 123.080269 2369.689941 123.11734 3936.649902 124.112328 3592.090088 125.096184 13714.780273 129.092072 2826.5 129.102127 7773.930176 131.085251 2354.830078 131.11763 5664.589844 135.116959 21067.869141 138.127182 6093.299805 139.112015 15405.419922 143.107086 2513.080078 143.117691 9491.330078 145.101196 4107.25 149.132202 3929.189941 153.126801 8057.430176 157.133484 5424.850098 169.097229 4796.089844 171.149246 44097.71875 177.163696 42005.820312 187.147552 12303.139648 188.175873 23942.289062 194.190002 10830.459961 195.174118 24089.240234 198.16037 6036.52002 199.143982 10970.009766 205.159119 4772.669922 212.139114 2602.800049 212.174957 4417.080078 213.158508 2703.409912 223.16954 3853.120117 226.549759 2086.540039 230.186356 7012.830078 240.195709 11191.009766 241.180313 3384.300049 252.195389 3430.179932 252.573303 2357.23999 259.190216 48760.410156 270.205505 11298.719727 279.24234 3552.26001 280.227081 79106.09375 280.25061 2019.530029 297.253906 14379.459961 298.167786 9787.0 298.237488 1236264.0 298.293335 6286.560059 298.307861 8894.450195 326.268341 4820.799805 350.319397 2537.540039 369.273041 8901.280273 369.31485 12634.400391 400.317902 4061.800049 410.291321 3689.159912 410.337921 41662.269531 411.321228 38646.671875 428.348145 1191362.125 END IONS BEGIN IONS TITLE=CCMSLIB00016291086 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Adipic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-11(16)14-9-5-2-6-10-15-12(17)7-3-4-8-13(18)19/h2-10H2,1H3,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=PEDBNEBNWMCJDM-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291086 SCANS=9972 55.05513 29726.029297 60.045319 56857.878906 69.070663 169030.234375 72.045189 275729.25 72.081612 97019.429688 79.055069 10484.209961 83.049744 39905.5 86.097069 949229.5 92.552391 37009.429688 96.897247 8924.860352 97.06501 17703.730469 97.215088 7675.459961 100.076408 45915.339844 100.112961 14373.110352 101.06015 66159.390625 101.079628 18544.679688 111.044579 71776.773438 112.076347 21103.400391 114.09169 1318251.375 123.091972 29757.410156 128.070816 15513.339844 128.081726 13329.200195 128.107162 4043289.5 129.054581 33875.878906 131.118042 153295.484375 141.188446 11039.25 142.122772 84642.726562 143.070602 47136.210938 145.133606 444698.5 158.569366 8547.200195 163.056534 9403.929688 168.138245 99477.53125 190.613571 9323.669922 196.133362 172523.953125 213.159683 40365.46875 213.17807 18386.410156 214.143753 392918.1875 214.16246 21833.810547 227.17511 92442.648438 228.158829 63289.839844 231.170135 47974.429688 231.189758 9867.769531 255.170074 1235493.75 261.665314 8879.799805 273.180267 196461.375 273.209991 17981.960938 294.025421 9310.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016291088 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Undecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C18H34N2O4/c1-16(21)19-14-10-7-11-15-20-17(22)12-8-5-3-2-4-6-9-13-18(23)24/h2-15H2,1H3,(H,19,21)(H,20,22)(H,23,24) INCHIAUX=RPVVIXNBKFKXIY-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291088 SCANS=9973 54.244129 14758.759766 59.663719 13612.429688 60.045349 96087.796875 60.501709 17435.279297 64.887543 16615.880859 65.522583 14082.400391 67.055099 71990.710938 69.070686 687411.25 70.065979 84001.71875 71.054573 18323.619141 72.041313 28018.900391 72.045197 406969.90625 79.05484 61356.210938 81.070457 88157.09375 83.049606 19820.339844 83.086258 54232.710938 84.081337 83386.40625 86.097092 3423402.0 91.055389 17566.25 92.551323 57258.800781 93.070419 161858.6875 95.086082 71789.90625 97.065376 119964.382812 103.123444 61000.019531 107.085983 181432.328125 109.101562 77659.40625 111.081047 43558.371094 111.117432 22686.050781 121.101334 39963.699219 128.087753 55043.0 128.107178 7667041.5 135.116882 426442.5625 145.102295 36906.960938 145.133606 4178797.75 152.143311 310474.65625 153.127258 182053.03125 156.479324 23685.199219 162.059387 17169.240234 163.112 25781.849609 180.138123 60888.898438 180.729279 19416.949219 181.122345 25565.140625 198.130219 36913.851562 198.148956 905361.0 217.14328 160209.828125 217.311996 18570.720703 237.185654 23820.019531 238.216995 34581.210938 248.201843 34436.210938 249.185379 86449.070312 265.227448 176073.453125 266.181824 51012.148438 266.189606 44499.308594 266.211273 2333773.25 283.237823 360705.9375 284.221893 3467429.5 301.248505 217109.28125 325.248322 1478359.875 335.832825 20606.619141 343.259033 633728.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016291090 PEPMASS=343.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Undecanedioic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C18H34N2O4/c1-16(21)19-14-10-7-11-15-20-17(22)12-8-5-3-2-4-6-9-13-18(23)24/h2-15H2,1H3,(H,19,21)(H,20,22)(H,23,24) INCHIAUX=RPVVIXNBKFKXIY-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291090 SCANS=9974 55.055191 18045.130859 57.070881 3889.02002 58.065979 1872.339966 60.045349 10525.150391 67.055061 7874.060059 69.070686 28979.689453 70.065979 9776.330078 71.049873 3018.810059 71.054291 3076.459961 71.08622 3155.070068 72.045227 60680.140625 72.081596 210793.265625 76.477203 2029.810059 79.055 5718.450195 80.948189 2409.040039 81.070534 22049.779297 83.049858 2690.379883 83.086273 32337.519531 84.081383 2226.189941 85.065521 2881.469971 86.09716 27537.75 90.055634 2877.639893 91.054939 3918.550049 92.549843 5680.919922 93.070503 23377.259766 95.04969 2269.76001 95.086151 13752.339844 97.065239 15772.0 97.10183 11812.5 98.060913 3327.179932 101.060249 2230.02002 101.096458 2519.919922 107.085953 25367.150391 109.101913 11166.089844 110.097023 2412.780029 111.080727 15873.570312 113.107773 30118.919922 114.075089 11863.870117 114.078537 5877.0 114.091743 1486799.5 114.108231 10035.040039 114.112991 3892.52002 115.075363 2140.110107 121.101646 18567.849609 123.117233 3319.97998 124.112244 3279.540039 125.096443 7488.569824 128.107239 54105.910156 129.102493 8286.830078 131.085938 4834.609863 131.118057 547667.375 133.101456 4761.540039 135.117172 10272.820312 143.624496 2122.179932 145.133621 32318.599609 147.117401 2923.659912 149.132645 79826.296875 149.144547 4056.379883 152.143753 3278.209961 154.122147 2116.330078 159.116699 12951.450195 166.159012 50185.378906 167.143112 33337.789062 170.059906 2645.800049 174.160477 2226.610107 177.127457 7002.77002 177.163437 2308.969971 185.154144 2225.01001 194.153473 5330.319824 195.138504 6396.629883 195.174301 1824.709961 196.169266 2937.840088 198.149048 4948.549805 207.025024 2693.449951 212.164566 82676.101562 213.148224 4922.259766 224.165039 4798.140137 231.136551 4731.72998 231.159103 79616.796875 237.184875 2401.699951 238.216904 10105.410156 246.79776 2484.790039 265.227478 29265.910156 266.18158 2106.469971 266.211517 126549.289062 278.159058 2164.129883 283.237946 40037.550781 283.268677 2557.860107 284.156403 8889.120117 284.171295 5860.22998 284.221954 1383437.25 284.28775 8507.290039 284.305176 3097.370117 298.237274 39751.101562 301.248657 29763.890625 325.248474 118035.03125 325.284576 2675.870117 343.112091 3158.820068 343.258728 62741.019531 343.296661 22459.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016291092 PEPMASS=329.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Sebacic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C17H32N2O4/c1-15(20)18-13-9-6-10-14-19-16(21)11-7-4-2-3-5-8-12-17(22)23/h2-14H2,1H3,(H,18,20)(H,19,21)(H,22,23) INCHIAUX=UKNOCOSLSVHJGF-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291092 SCANS=9975 50.100368 2206.840088 55.05513 16292.540039 56.748798 1990.890015 57.03418 2554.370117 58.06599 3954.560059 60.045269 8501.169922 62.93866 2074.580078 67.055031 8495.730469 67.464104 2373.030029 67.550453 2666.969971 67.705994 2305.639893 69.070686 44031.789062 70.065849 9219.799805 71.04985 3723.47998 72.041237 4567.02002 72.045189 61598.628906 72.081573 208405.90625 72.084557 3431.48999 77.642937 2412.929932 79.054893 14399.209961 81.070572 17905.779297 83.086082 14950.150391 83.397301 2300.469971 84.081444 3331.310059 85.065804 2638.439941 86.097099 23021.980469 91.054947 2960.76001 92.55114 21616.849609 93.070534 30493.519531 95.08606 19458.300781 97.065292 32552.699219 97.101791 5149.75 98.060387 4978.299805 101.060257 3440.399902 107.085838 33696.371094 109.101662 12252.820312 110.096779 2784.030029 111.081131 11705.349609 111.116966 11501.139648 113.107651 30002.330078 114.075058 11108.669922 114.078323 6814.709961 114.09169 1557728.375 114.108177 11618.5 115.0755 3850.02002 119.085167 3894.780029 121.101501 14126.570312 121.123482 2335.26001 128.107101 42740.808594 129.102509 7428.310059 131.118011 571324.1875 135.116882 109019.398438 139.111313 2934.949951 145.101212 9541.55957 145.133774 20113.220703 147.116486 2699.48999 152.143387 37945.429688 153.114975 3566.330078 153.127396 65116.820312 163.111618 8595.19043 163.147659 11639.05957 168.149368 3424.139893 170.165588 5184.220215 176.810181 2665.929932 180.13858 7673.740234 180.172241 2861.76001 181.122421 2657.629883 181.158463 3671.669922 184.133148 6716.450195 198.148926 84460.257812 199.133179 6671.970215 210.148499 10703.290039 217.143448 100620.992188 224.20105 12460.410156 224.221771 2494.810059 227.221542 2921.879883 245.174667 7137.140137 251.211853 36745.730469 252.195633 145832.03125 252.22258 5253.060059 266.210968 7289.399902 269.222198 50111.75 270.127594 4742.830078 270.206207 1537620.0 270.265991 12353.929688 270.28363 3699.050049 284.221924 184254.875 287.232452 29612.929688 311.232758 126401.203125 311.265045 2634.459961 329.081909 3193.73999 329.199829 4441.319824 329.242645 68511.078125 329.279572 114641.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016291094 PEPMASS=329.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Sebacic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C17H32N2O4/c1-15(20)18-13-9-6-10-14-19-16(21)11-7-4-2-3-5-8-12-17(22)23/h2-14H2,1H3,(H,18,20)(H,19,21)(H,22,23) INCHIAUX=UKNOCOSLSVHJGF-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291094 SCANS=9976 55.055149 35592.570312 60.04538 81737.648438 60.882671 11597.75 67.055077 46808.421875 68.403976 12982.480469 69.067879 9001.549805 69.070671 479331.0 70.065948 61539.609375 72.045189 328705.15625 78.729767 14781.780273 79.055023 49489.101562 81.070663 97566.0625 83.049843 33551.25 84.081413 62148.539062 86.097092 2553637.5 92.549309 27865.050781 92.55481 31326.150391 93.070549 153250.359375 95.086037 105051.070312 97.065613 80705.84375 97.101761 75752.882812 101.198792 13993.080078 103.12381 30773.210938 107.085991 34116.609375 107.632637 13710.240234 109.625267 13767.860352 111.117393 33493.578125 121.10144 245716.125 128.087692 45642.890625 128.107193 5835614.0 131.085449 15249.910156 138.127686 181031.75 139.111816 209611.609375 139.121948 28727.759766 145.12439 44476.390625 145.133606 2953611.5 146.118759 21054.460938 149.095627 18989.400391 149.730301 14213.469727 166.122543 44603.96875 167.106827 23524.080078 168.138885 23411.369141 174.280533 14654.05957 184.116638 29630.009766 184.133224 731487.125 203.127792 120884.703125 223.169052 22657.359375 224.200912 48411.449219 234.185303 21834.070312 235.169785 57474.578125 251.211746 174811.984375 252.195663 1688261.75 269.222321 349705.65625 270.206238 2561116.25 287.233002 145500.703125 311.232635 1175694.625 329.24353 435291.6875 329.280396 12799.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016291096 PEPMASS=399.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hexadecanedioic acid_N-Acetylputrescine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C22H42N2O4/c1-20(25)24(19-15-14-18-23)21(26)16-12-10-8-6-4-2-3-5-7-9-11-13-17-22(27)28/h2-19,23H2,1H3,(H,27,28) INCHIAUX=FZLNFRYEWPIBHW-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291096 SCANS=9977 50.674591 2442.72998 51.83194 2515.780029 55.055229 16127.790039 57.070789 7033.350098 58.065929 4334.75 60.045189 11270.450195 67.055077 8381.620117 68.387787 3035.060059 69.070633 16825.310547 70.065903 7847.160156 71.086357 5414.569824 72.045174 57381.070312 72.081573 215817.578125 72.085693 7596.049805 75.105957 3291.300049 81.070473 18144.710938 83.086243 17307.390625 84.081268 8450.040039 85.101982 4050.47998 86.096931 14114.099609 92.549408 4356.959961 92.554367 3660.340088 93.070549 13838.179688 95.086067 26053.990234 97.065292 8082.049805 97.101509 13779.150391 98.060562 3183.47998 102.269379 3297.340088 103.786682 3093.719971 107.085991 15600.019531 109.101501 15718.990234 111.080856 5471.390137 113.107742 36682.839844 114.075043 11561.719727 114.091667 1644520.375 114.1129 5258.430176 121.101707 19472.75 123.091957 8256.669922 123.117027 9664.230469 124.094879 3501.689941 124.111877 4065.719971 125.096077 6702.899902 129.102402 60658.640625 130.105728 6708.5 131.117996 561822.0 133.101135 4676.799805 135.116699 18559.330078 138.127396 6440.700195 139.111542 9076.799805 149.132492 11677.69043 152.143661 7265.120117 153.126938 5447.669922 158.52121 3798.600098 161.091187 3182.129883 166.158813 9170.30957 167.14357 4057.370117 180.17395 4853.990234 186.111298 3810.070068 205.194977 16845.519531 222.221527 13250.320312 223.205139 13072.419922 232.207352 5382.700195 250.217407 3704.290039 251.202301 6982.75 254.212723 5745.220215 268.201141 5317.359863 268.227112 46015.71875 283.282074 6419.399902 287.221802 36098.230469 294.27951 6057.310059 321.288971 21507.189453 322.273895 89593.023438 339.300873 27471.619141 340.200562 6829.879883 340.284424 1095401.0 353.13266 4615.720215 354.299896 15622.620117 357.311859 28992.029297 370.141724 3918.040039 381.310699 68676.28125 399.320038 45212.808594 399.363586 5713.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016291098 PEPMASS=357.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C19H36N2O4/c1-17(22)21(16-12-11-15-20)18(23)13-9-7-5-3-2-4-6-8-10-14-19(24)25/h2-16,20H2,1H3,(H,24,25) INCHIAUX=NKIAGCATBJIHSH-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291098 SCANS=9978 55.052971 1957.920044 55.05521 19797.759766 57.07093 2511.709961 59.780128 1532.689941 60.045361 9923.769531 67.055107 5296.080078 67.343498 2197.330078 69.070663 20216.289062 70.065971 11166.530273 71.086479 2703.48999 72.045158 55179.339844 72.081573 206197.34375 74.558067 2589.790039 75.77803 1782.469971 79.054863 4309.77002 81.070557 21933.550781 83.049957 2287.73999 83.086197 26228.019531 86.097023 17211.880859 90.977287 8013.660156 92.549187 7669.939941 92.555359 4068.929932 93.070648 12370.480469 95.086067 25149.369141 97.065224 13374.69043 97.10173 17447.169922 98.060608 4682.580078 99.08062 1882.859985 101.059937 2756.189941 107.085861 27076.160156 109.101433 6311.689941 110.09668 3073.070068 111.081223 10414.150391 111.117722 2473.449951 113.107712 31760.439453 114.075157 10588.55957 114.078583 7696.959961 114.091698 1486560.125 114.105003 7439.140137 114.108292 9500.870117 115.075813 2546.780029 121.101532 18740.560547 123.092018 2896.290039 123.117073 3159.909912 124.112053 2808.439941 125.096184 11829.459961 128.107147 38027.621094 128.116241 3116.040039 129.092255 3389.0 129.10257 7673.200195 131.08577 9920.280273 131.110382 7787.740234 131.118011 533464.9375 135.116745 6352.359863 138.590958 1629.050049 139.111572 6167.669922 139.147919 2858.439941 145.133423 21817.039062 147.116867 3845.51001 149.132492 4794.569824 151.316101 1924.050049 163.148102 51107.019531 169.00116 2128.48999 173.132355 18081.869141 180.174576 44064.699219 181.158722 25158.560547 190.159012 3443.25 191.14444 2916.600098 199.170563 2220.459961 208.168991 4555.529785 209.153946 3057.51001 212.165665 3853.02002 220.934097 9309.509766 226.180008 74470.632812 226.20282 2432.72998 227.164246 3927.399902 238.181381 2770.949951 244.644485 1929.900024 245.174652 57134.550781 252.232574 9175.110352 279.243652 23047.580078 280.227081 108455.59375 282.584015 2281.060059 295.135529 2091.189941 297.252991 35315.820312 298.167908 9501.230469 298.237549 1243790.625 298.294434 4217.290039 298.308228 9448.379883 315.263916 27289.160156 339.26416 97175.882812 339.30545 4588.959961 357.274536 58062.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016291100 PEPMASS=427.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Heptadecanedioic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C24H46N2O4/c1-22(27)26(21-17-13-16-20-25)23(28)18-14-11-9-7-5-3-2-4-6-8-10-12-15-19-24(29)30/h2-21,25H2,1H3,(H,29,30) INCHIAUX=BEDMECSPOFEUCZ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291100 SCANS=9979 53.0224 2463.110107 55.055149 7875.399902 55.378441 3109.139893 57.070709 9246.530273 60.045422 20530.939453 67.055061 14923.379883 69.07074 117731.5 69.074516 6185.649902 70.065964 11205.349609 71.086327 8562.469727 72.045151 80850.039062 72.081612 50287.589844 79.055054 6726.850098 81.070557 29352.269531 83.086166 18822.769531 84.081451 17149.439453 85.101883 5209.200195 86.097099 579807.6875 92.55217 41681.460938 93.070473 16110.379883 95.086143 27391.699219 97.065224 8307.540039 97.101822 17626.650391 103.123428 10141.25 107.086052 14225.230469 109.101631 17851.310547 111.080833 6913.279785 111.117416 4623.779785 113.107948 4742.140137 114.091713 431192.96875 115.074921 3529.919922 118.436737 3377.72998 119.086082 4551.370117 121.101768 17486.330078 123.117203 8503.950195 124.112747 4975.669922 125.09568 5178.560059 128.087738 9395.620117 128.107178 1333758.375 129.102554 8092.279785 131.117981 134450.90625 131.127884 6682.169922 135.116776 20066.789062 137.132675 5095.839844 138.128281 6103.819824 139.111908 8357.049805 145.133621 701924.25 146.117859 5731.560059 149.132767 11332.620117 152.143326 10821.700195 163.147888 6748.149902 166.159241 13266.969727 180.174561 15580.549805 194.190933 9732.839844 214.247467 4203.069824 219.211761 4957.069824 236.237244 15275.099609 246.22171 4463.709961 264.233063 5622.569824 282.24295 94362.507812 289.109833 7851.75 296.258606 7918.850098 301.236145 9268.669922 322.310669 8545.780273 333.278473 4143.540039 349.321198 21874.359375 350.305176 289000.21875 364.319397 4921.370117 367.331238 40728.578125 368.315765 622180.1875 381.15799 4027.149902 382.331635 196345.15625 382.381958 6765.459961 385.342041 36224.949219 409.342316 145524.171875 409.396362 8103.549805 427.346405 33138.769531 427.397919 113042.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016291102 PEPMASS=456.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hexadecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCNCCCN)C(=O)CCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C25H49N3O4/c1-23(29)28(22-15-14-20-27-21-16-19-26)24(30)17-12-10-8-6-4-2-3-5-7-9-11-13-18-25(31)32/h27H,2-22,26H2,1H3,(H,31,32) INCHIAUX=KAJJRDNGGIPQOQ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291102 SCANS=9980 50.175541 1673.680054 50.70612 2117.129883 50.70858 26680.689453 52.55275 1580.859985 55.055 3869.679932 57.070671 3433.52002 58.065689 7933.279785 67.054863 3399.23999 69.070717 3776.800049 72.045273 2848.01001 72.081306 5249.75 72.561363 1650.650024 79.054619 2575.340088 81.070236 5814.910156 83.085876 7871.839844 84.081192 7950.790039 85.101463 2395.77002 86.096741 7686.700195 86.101318 1848.550049 88.230614 1772.560059 92.333122 1968.439941 92.551407 9419.94043 93.070358 2698.47998 95.086189 9378.299805 97.065163 4011.110107 97.101509 8322.530273 100.076187 14808.129883 100.127182 1795.900024 103.123337 2327.040039 107.085922 9401.519531 109.101334 7326.220215 111.080803 3324.699951 111.116882 1934.77002 112.112556 13287.070312 114.084396 2927.129883 114.091713 32910.320312 121.101051 7968.310059 123.117172 6219.049805 125.096313 5661.330078 129.102386 99239.8125 129.109787 1571.969971 129.112137 3363.439941 131.11795 2968.129883 133.101135 2330.919922 135.116837 11637.839844 139.111328 4996.319824 143.107071 1942.670044 143.117508 2499.199951 149.132217 7397.879883 153.127426 3418.350098 159.117294 2445.100098 163.147919 5900.259766 166.159485 3703.300049 167.142792 3243.310059 171.136063 3159.629883 171.149216 24898.630859 171.564636 2408.280029 174.159561 5644.02002 180.175949 1963.359985 188.175491 11658.55957 205.195694 6693.490234 212.175629 6603.459961 213.163406 3054.52002 215.179535 1962.699951 223.204071 2825.800049 224.283981 1922.199951 230.186676 6382.330078 233.191986 2600.76001 268.225128 2575.439941 279.85733 2249.610107 282.242432 3560.860107 287.223206 10762.639648 308.258698 27819.460938 310.272736 11247.269531 322.274628 3847.459961 325.284119 5970.939941 326.190002 3367.330078 326.268799 483496.46875 340.242126 2872.870117 340.283997 94314.71875 367.262573 3707.310059 385.274414 9471.120117 385.341492 61674.410156 397.305878 6337.450195 438.370026 18374.339844 439.353394 13368.009766 456.379333 494626.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016291104 PEPMASS=329.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Undecanedioic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C17H32N2O4/c1-15(20)18-13-9-10-14-19-16(21)11-7-5-3-2-4-6-8-12-17(22)23/h2-14H2,1H3,(H,18,20)(H,19,21)(H,22,23) INCHIAUX=CKFRZEIXKBDZCN-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291104 SCANS=9981 50.100368 2206.840088 55.05513 16292.540039 56.748798 1990.890015 57.03418 2554.370117 58.06599 3954.560059 60.045269 8501.169922 62.93866 2074.580078 67.055031 8495.730469 67.464104 2373.030029 67.550453 2666.969971 67.705994 2305.639893 69.070686 44031.789062 70.065849 9219.799805 71.04985 3723.47998 72.041237 4567.02002 72.045189 61598.628906 72.081573 208405.90625 72.084557 3431.48999 77.642937 2412.929932 79.054893 14399.209961 81.070572 17905.779297 83.086082 14950.150391 83.397301 2300.469971 84.081444 3331.310059 85.065804 2638.439941 86.097099 23021.980469 91.054947 2960.76001 92.55114 21616.849609 93.070534 30493.519531 95.08606 19458.300781 97.065292 32552.699219 97.101791 5149.75 98.060387 4978.299805 101.060257 3440.399902 107.085838 33696.371094 109.101662 12252.820312 110.096779 2784.030029 111.081131 11705.349609 111.116966 11501.139648 113.107651 30002.330078 114.075058 11108.669922 114.078323 6814.709961 114.09169 1557728.375 114.108177 11618.5 115.0755 3850.02002 119.085167 3894.780029 121.101501 14126.570312 121.123482 2335.26001 128.107101 42740.808594 129.102509 7428.310059 131.118011 571324.1875 135.116882 109019.398438 139.111313 2934.949951 145.101212 9541.55957 145.133774 20113.220703 147.116486 2699.48999 152.143387 37945.429688 153.114975 3566.330078 153.127396 65116.820312 163.111618 8595.19043 163.147659 11639.05957 168.149368 3424.139893 170.165588 5184.220215 176.810181 2665.929932 180.13858 7673.740234 180.172241 2861.76001 181.122421 2657.629883 181.158463 3671.669922 184.133148 6716.450195 198.148926 84460.257812 199.133179 6671.970215 210.148499 10703.290039 217.143448 100620.992188 224.20105 12460.410156 224.221771 2494.810059 227.221542 2921.879883 245.174667 7137.140137 251.211853 36745.730469 252.195633 145832.03125 252.22258 5253.060059 266.210968 7289.399902 269.222198 50111.75 270.127594 4742.830078 270.206207 1537620.0 270.265991 12353.929688 270.28363 3699.050049 284.221924 184254.875 287.232452 29612.929688 311.232758 126401.203125 311.265045 2634.459961 329.081909 3193.73999 329.199829 4441.319824 329.242645 68511.078125 329.279572 114641.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016291107 PEPMASS=427.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Octadecanedioic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C24H46N2O4/c1-22(27)26(21-17-16-20-25)23(28)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-24(29)30/h2-21,25H2,1H3,(H,29,30) INCHIAUX=VILXJWYIYULKTP-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291107 SCANS=9982 53.0224 2463.110107 55.055149 7875.399902 55.378441 3109.139893 57.070709 9246.530273 60.045422 20530.939453 67.055061 14923.379883 69.07074 117731.5 69.074516 6185.649902 70.065964 11205.349609 71.086327 8562.469727 72.045151 80850.039062 72.081612 50287.589844 79.055054 6726.850098 81.070557 29352.269531 83.086166 18822.769531 84.081451 17149.439453 85.101883 5209.200195 86.097099 579807.6875 92.55217 41681.460938 93.070473 16110.379883 95.086143 27391.699219 97.065224 8307.540039 97.101822 17626.650391 103.123428 10141.25 107.086052 14225.230469 109.101631 17851.310547 111.080833 6913.279785 111.117416 4623.779785 113.107948 4742.140137 114.091713 431192.96875 115.074921 3529.919922 118.436737 3377.72998 119.086082 4551.370117 121.101768 17486.330078 123.117203 8503.950195 124.112747 4975.669922 125.09568 5178.560059 128.087738 9395.620117 128.107178 1333758.375 129.102554 8092.279785 131.117981 134450.90625 131.127884 6682.169922 135.116776 20066.789062 137.132675 5095.839844 138.128281 6103.819824 139.111908 8357.049805 145.133621 701924.25 146.117859 5731.560059 149.132767 11332.620117 152.143326 10821.700195 163.147888 6748.149902 166.159241 13266.969727 180.174561 15580.549805 194.190933 9732.839844 214.247467 4203.069824 219.211761 4957.069824 236.237244 15275.099609 246.22171 4463.709961 264.233063 5622.569824 282.24295 94362.507812 289.109833 7851.75 296.258606 7918.850098 301.236145 9268.669922 322.310669 8545.780273 333.278473 4143.540039 349.321198 21874.359375 350.305176 289000.21875 364.319397 4921.370117 367.331238 40728.578125 368.315765 622180.1875 381.15799 4027.149902 382.331635 196345.15625 382.381958 6765.459961 385.342041 36224.949219 409.342316 145524.171875 409.396362 8103.549805 427.346405 33138.769531 427.397919 113042.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016291109 PEPMASS=413.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hexadecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C23H44N2O4/c1-21(26)25(20-16-12-15-19-24)22(27)17-13-10-8-6-4-2-3-5-7-9-11-14-18-23(28)29/h2-20,24H2,1H3,(H,28,29) INCHIAUX=AKDCIYIUNVPPSK-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291109 SCANS=9983 55.055141 9713.370117 57.070862 7977.299805 57.945278 5569.97998 59.069759 5433.47998 59.099751 5569.5 60.045319 24112.759766 62.08786 5038.370117 63.768379 4928.410156 66.276451 5940.919922 67.055092 16666.619141 67.640457 5362.0 69.067787 3482.199951 69.070702 205242.765625 69.0746 8759.040039 70.065964 15659.360352 71.086342 10103.910156 72.045174 128181.703125 72.853416 5159.02002 79.054878 6913.700195 80.057198 6285.02002 81.070686 24786.539062 83.086311 17552.849609 84.081284 32177.800781 85.101852 7399.040039 86.097092 983926.75 92.551727 18436.150391 93.070541 17881.730469 95.086014 39814.238281 97.065666 11165.849609 97.101929 19720.720703 100.075737 6797.399902 103.123611 14098.370117 106.907516 6164.330078 107.085999 13219.129883 109.101662 28353.410156 111.080963 6393.330078 112.981773 6112.410156 121.101517 29604.679688 123.092506 8832.519531 123.116623 9708.219727 124.112923 8554.69043 124.166809 6306.0 128.087769 15236.599609 128.107178 2517719.75 129.102539 30819.130859 130.105515 8232.370117 135.116852 25234.470703 138.127655 17247.289062 145.133606 1312529.125 146.117935 13899.870117 149.13266 18472.960938 152.143753 26647.210938 153.12912 6446.970215 163.147873 7506.649902 166.1595 26024.289062 180.174606 14222.370117 193.203857 6632.589844 200.263214 7528.470215 204.002151 5837.25 205.195709 19641.039062 222.220932 44009.121094 223.205109 7462.700195 232.206512 10016.769531 268.227051 189798.03125 282.27774 23050.490234 283.282074 65781.953125 287.22171 25292.359375 308.294281 11343.80957 335.305145 35220.179688 336.24823 14945.080078 336.289398 517250.5 336.319489 7845.669922 353.316193 66617.828125 354.300079 761226.875 354.334106 12360.099609 354.345612 13902.009766 371.326965 58956.050781 395.326904 279855.46875 413.285431 67356.921875 413.336365 93481.65625 413.392761 72902.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016291111 PEPMASS=484.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Octadecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCNCCCN)C(=O)CCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C27H53N3O4/c1-25(31)30(24-17-16-22-29-23-18-21-28)26(32)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-27(33)34/h29H,2-24,28H2,1H3,(H,33,34) INCHIAUX=WUJXCYZOCWCZHH-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291111 SCANS=9984 51.821899 3149.360107 52.41581 1648.98999 53.820419 4857.640137 53.823139 87658.453125 55.010201 1801.939941 55.054871 10263.530273 57.07085 15000.570312 58.066051 17482.5 66.389313 2148.879883 67.054764 7666.439941 69.070732 25773.529297 71.086327 13469.629883 72.0448 8792.450195 72.081581 18799.439453 79.054703 5627.959961 81.070602 27891.679688 83.049553 3095.969971 83.086273 25551.5 84.08152 23159.029297 85.101448 10474.990234 88.243317 2087.77002 88.57296 4155.089844 91.683502 2173.530029 92.07589 2098.699951 92.550957 18764.220703 93.07048 16314.349609 95.086067 38869.960938 97.065262 14368.360352 97.096367 2462.72998 97.1017 27095.410156 97.631889 2289.209961 99.091621 2314.800049 100.07634 14076.769531 101.059807 4643.02002 107.085892 17367.099609 109.101677 24276.679688 110.09642 3626.649902 111.080467 8289.219727 111.116898 8016.410156 112.105553 3076.51001 112.11245 45197.628906 114.091713 122911.59375 114.099907 4602.370117 115.075562 3053.120117 121.100952 31448.109375 123.11673 10332.269531 125.096329 16451.720703 125.954918 2160.870117 129.091446 2317.080078 129.102142 6570.089844 131.117569 8763.709961 135.11702 31116.210938 137.132263 3305.280029 139.111435 9254.110352 143.107361 2795.129883 143.117508 9973.790039 147.116623 3391.949951 149.132614 20645.189453 151.147018 3520.409912 152.143402 5992.52002 153.126877 8663.150391 157.133377 7291.709961 161.132889 4578.350098 163.14827 14386.219727 166.159058 3977.800049 166.307861 2620.25 167.142654 5591.299805 170.165359 5218.870117 171.149246 70458.0625 177.163544 9545.620117 180.174393 5236.5 181.158005 2742.790039 183.121231 3085.73999 188.17569 39864.410156 194.189651 4765.970215 195.173416 2980.429932 233.226547 19568.900391 244.566223 2779.060059 251.237335 10783.179688 261.221497 2495.350098 279.231293 10910.780273 296.25647 5883.470215 297.236664 2432.659912 307.257965 2728.540039 315.252258 22407.560547 335.307129 4062.909912 336.289429 86614.078125 353.317505 14096.169922 354.209595 10840.980469 354.227386 8676.280273 354.30011 1588134.625 354.372314 7630.339844 354.391144 12748.540039 381.83905 2655.389893 390.799438 2738.399902 425.375031 15505.580078 466.335571 2434.48999 466.40097 57027.511719 467.384338 47864.691406 484.410797 1538697.5 484.55423 10350.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016291113 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Octadecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C25H48N2O4/c1-23(28)27(22-18-14-17-21-26)24(29)19-15-12-10-8-6-4-2-3-5-7-9-11-13-16-20-25(30)31/h2-22,26H2,1H3,(H,30,31) INCHIAUX=BTLNTHQCMCDOKO-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291113 SCANS=9985 55.055119 81744.59375 56.93465 32351.619141 57.07077 69591.203125 60.04525 197269.65625 67.055023 110441.453125 69.070686 938580.1875 69.073349 17963.199219 70.065918 76715.296875 71.086327 68325.296875 72.045174 649364.375 73.065689 34120.828125 79.054939 76874.0 81.070633 237082.328125 83.08606 124060.023438 84.08139 132374.84375 86.097076 4988142.5 88.605766 38435.101562 92.550034 172036.5625 93.070457 128402.179688 95.085983 314407.5 96.089569 45957.140625 97.064857 40456.660156 97.1017 142907.265625 100.919037 30878.240234 103.123322 72221.34375 105.070427 186301.96875 106.073753 56689.75 107.086052 227248.796875 108.089104 67839.101562 109.065117 42086.941406 109.101433 197501.0625 110.104408 40505.621094 115.075623 211250.78125 116.078491 37934.679688 117.069847 51435.730469 119.085953 159659.03125 120.089333 71139.078125 121.10141 209335.171875 122.104553 51862.140625 123.080421 73368.78125 123.116493 48565.371094 128.087631 67836.453125 128.107162 11892780.0 129.070435 33335.050781 129.102539 109239.65625 131.085724 112058.09375 132.088943 66891.046875 133.101257 227057.90625 134.104721 106159.882812 135.116714 200670.5 137.096268 43875.910156 138.127655 51107.910156 141.090897 33900.570312 143.085556 92781.953125 144.089905 40085.339844 145.102203 215557.21875 145.133575 6235439.0 146.104614 130006.609375 146.116699 57101.230469 147.117081 131640.515625 148.120346 96998.898438 149.132446 92962.492188 150.136124 41091.769531 152.070312 82713.953125 152.143677 97538.34375 155.106857 53890.058594 157.100708 107030.59375 158.104919 134067.640625 159.116852 213542.484375 160.119751 220149.125 161.132111 133765.578125 162.135605 77121.023438 163.148026 53324.691406 166.158875 111819.351562 170.104446 43987.890625 171.116974 111757.617188 172.120392 104173.273438 173.132523 95053.90625 174.135742 87122.867188 175.111832 47592.800781 180.175156 93862.34375 183.116928 67010.460938 184.119858 79050.351562 185.132187 113678.039062 186.136307 146385.375 187.111847 37697.25 187.148804 59901.488281 188.151337 53903.109375 194.190369 69276.84375 197.129959 49320.078125 199.148224 165459.078125 200.151703 253114.9375 201.163055 53187.75 207.138428 51942.710938 209.132187 95779.5 210.136673 170911.6875 211.14679 40662.25 212.151596 131703.328125 213.163528 203812.53125 214.16687 316889.40625 221.152771 36580.339844 222.157684 44198.78125 223.147476 41485.898438 226.166992 98534.710938 227.142578 103991.15625 227.179962 107442.359375 228.145935 224659.5 228.181335 196707.8125 232.17424 37609.269531 233.227371 69363.273438 237.164169 43860.820312 238.167877 49889.539062 240.182343 101602.046875 241.195465 74262.742188 242.197968 110155.617188 250.252197 108761.570312 254.201126 39231.050781 255.205902 41888.0 256.177948 38913.230469 259.169983 41552.070312 260.172577 131679.046875 260.237244 67934.65625 268.165527 85357.84375 276.204407 60906.929688 278.245514 73825.023438 296.258484 733491.0625 298.925049 33375.660156 313.222565 53160.511719 315.253845 80660.34375 316.233368 46694.308594 319.241516 40144.441406 320.245758 447249.6875 328.236481 61996.949219 334.742188 35248.75 336.325348 50638.910156 337.251343 40941.789062 338.255219 586851.5 356.26535 95361.210938 363.335815 127970.5 364.32077 2388042.25 369.279816 80272.859375 370.281921 4375064.5 381.347961 327120.96875 382.331268 3237540.0 388.29248 928794.625 399.357666 230672.546875 423.358002 960219.375 441.268738 39139.820312 441.368225 490655.625 END IONS BEGIN IONS TITLE=CCMSLIB00016291115 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pimelic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCCCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-11(16)15(10-6-5-9-14)12(17)7-3-2-4-8-13(18)19/h2-10,14H2,1H3,(H,18,19) INCHIAUX=GZMFJYURLMBIRU-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291115 SCANS=9986 55.05513 29726.029297 60.045319 56857.878906 69.070663 169030.234375 72.045189 275729.25 72.081612 97019.429688 79.055069 10484.209961 83.049744 39905.5 86.097069 949229.5 92.552391 37009.429688 96.897247 8924.860352 97.06501 17703.730469 97.215088 7675.459961 100.076408 45915.339844 100.112961 14373.110352 101.06015 66159.390625 101.079628 18544.679688 111.044579 71776.773438 112.076347 21103.400391 114.09169 1318251.375 123.091972 29757.410156 128.070816 15513.339844 128.081726 13329.200195 128.107162 4043289.5 129.054581 33875.878906 131.118042 153295.484375 141.188446 11039.25 142.122772 84642.726562 143.070602 47136.210938 145.133606 444698.5 158.569366 8547.200195 163.056534 9403.929688 168.138245 99477.53125 190.613571 9323.669922 196.133362 172523.953125 213.159683 40365.46875 213.17807 18386.410156 214.143753 392918.1875 214.16246 21833.810547 227.17511 92442.648438 228.158829 63289.839844 231.170135 47974.429688 231.189758 9867.769531 255.170074 1235493.75 261.665314 8879.799805 273.180267 196461.375 273.209991 17981.960938 294.025421 9310.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016291117 PEPMASS=259.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glutaric acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCC(=O)O INCHI=InChI=1S/C12H22N2O4/c1-10(15)13-8-3-2-4-9-14-11(16)6-5-7-12(17)18/h2-9H2,1H3,(H,13,15)(H,14,16)(H,17,18) INCHIAUX=QDIVNSOVRKMMCQ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291117 SCANS=9987 55.018909 30014.269531 57.299931 32832.429688 58.316681 28272.980469 60.04525 324867.25 69.070686 662630.0 72.045189 979934.875 81.422951 31790.279297 86.060654 358985.46875 86.097076 4486325.5 87.044647 478919.25 92.554108 48681.480469 98.060501 221628.3125 114.055267 947469.0 114.091728 289781.03125 115.039322 215985.53125 126.055183 412735.3125 128.107178 11196195.0 135.339767 33564.808594 142.634399 34038.539062 145.133606 1879095.625 154.12265 367838.0625 181.133667 71824.9375 182.117584 2452741.5 182.134399 62721.921875 199.14415 6314762.5 200.128082 533409.0 213.160065 225671.40625 217.154938 137115.390625 223.144821 123268.84375 226.494904 34336.5 241.15451 8732649.0 259.165039 644493.375 END IONS BEGIN IONS TITLE=CCMSLIB00016291119 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Sebacic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C16H30N2O4/c1-14(19)17-12-8-9-13-18-15(20)10-6-4-2-3-5-7-11-16(21)22/h2-13H2,1H3,(H,17,19)(H,18,20)(H,21,22) INCHIAUX=SYHYLFMUNHDNBF-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291119 SCANS=9988 50.274399 1212.910034 50.845772 1316.859985 55.05518 3884.189941 60.045151 1647.22998 69.070717 8966.540039 72.045197 16781.890625 72.081581 36920.839844 79.054916 2871.530029 81.070633 5194.200195 83.050179 1502.430054 83.086166 2665.899902 86.097061 17410.830078 92.549568 4739.850098 92.554932 2788.959961 93.070419 6867.899902 95.086243 4401.850098 97.065262 4354.049805 97.101723 5387.450195 107.085953 2329.699951 111.117264 2773.550049 113.107536 5512.899902 114.091682 319230.46875 115.0868 1816.319946 120.439346 1585.47998 121.101509 16021.780273 123.092079 4786.660156 125.096802 2647.830078 128.107162 45254.601562 129.102371 2747.590088 131.110123 1871.27002 131.117966 110991.367188 138.127731 4627.410156 139.111816 17676.640625 142.08609 1609.790039 145.133575 19455.669922 149.095871 2236.219971 154.086563 2778.139893 157.122787 1670.390015 170.117477 4546.490234 184.133133 17780.640625 196.133133 2126.439941 199.144577 2253.300049 203.127487 19180.410156 210.185989 1890.300049 237.196075 9127.080078 238.179565 33018.300781 244.202103 3538.320068 255.060303 2452.679932 255.206512 13244.30957 256.190521 290804.96875 270.205963 20295.470703 273.216583 6926.339844 274.537903 1803.400024 297.216797 32113.210938 315.227295 20750.509766 315.264252 11783.570312 317.0047 1909.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016291121 PEPMASS=427.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Heptadecanedioic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C24H46N2O4/c1-22(27)25-20-16-13-17-21-26-23(28)18-14-11-9-7-5-3-2-4-6-8-10-12-15-19-24(29)30/h2-21H2,1H3,(H,25,27)(H,26,28)(H,29,30) INCHIAUX=YLTCMZWRBZQRJB-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291121 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291121 SCANS=9989 53.0224 2463.110107 55.055149 7875.399902 55.378441 3109.139893 57.070709 9246.530273 60.045422 20530.939453 67.055061 14923.379883 69.07074 117731.5 69.074516 6185.649902 70.065964 11205.349609 71.086327 8562.469727 72.045151 80850.039062 72.081612 50287.589844 79.055054 6726.850098 81.070557 29352.269531 83.086166 18822.769531 84.081451 17149.439453 85.101883 5209.200195 86.097099 579807.6875 92.55217 41681.460938 93.070473 16110.379883 95.086143 27391.699219 97.065224 8307.540039 97.101822 17626.650391 103.123428 10141.25 107.086052 14225.230469 109.101631 17851.310547 111.080833 6913.279785 111.117416 4623.779785 113.107948 4742.140137 114.091713 431192.96875 115.074921 3529.919922 118.436737 3377.72998 119.086082 4551.370117 121.101768 17486.330078 123.117203 8503.950195 124.112747 4975.669922 125.09568 5178.560059 128.087738 9395.620117 128.107178 1333758.375 129.102554 8092.279785 131.117981 134450.90625 131.127884 6682.169922 135.116776 20066.789062 137.132675 5095.839844 138.128281 6103.819824 139.111908 8357.049805 145.133621 701924.25 146.117859 5731.560059 149.132767 11332.620117 152.143326 10821.700195 163.147888 6748.149902 166.159241 13266.969727 180.174561 15580.549805 194.190933 9732.839844 214.247467 4203.069824 219.211761 4957.069824 236.237244 15275.099609 246.22171 4463.709961 264.233063 5622.569824 282.24295 94362.507812 289.109833 7851.75 296.258606 7918.850098 301.236145 9268.669922 322.310669 8545.780273 333.278473 4143.540039 349.321198 21874.359375 350.305176 289000.21875 364.319397 4921.370117 367.331238 40728.578125 368.315765 622180.1875 381.15799 4027.149902 382.331635 196345.15625 382.381958 6765.459961 385.342041 36224.949219 409.342316 145524.171875 409.396362 8103.549805 427.346405 33138.769531 427.397919 113042.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016291123 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Sebacic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C16H30N2O4/c1-14(19)18(13-9-8-12-17)15(20)10-6-4-2-3-5-7-11-16(21)22/h2-13,17H2,1H3,(H,21,22) INCHIAUX=ISEUTBLVJNZCAQ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291123 SCANS=9990 50.274399 1212.910034 50.845772 1316.859985 55.05518 3884.189941 60.045151 1647.22998 69.070717 8966.540039 72.045197 16781.890625 72.081581 36920.839844 79.054916 2871.530029 81.070633 5194.200195 83.050179 1502.430054 83.086166 2665.899902 86.097061 17410.830078 92.549568 4739.850098 92.554932 2788.959961 93.070419 6867.899902 95.086243 4401.850098 97.065262 4354.049805 97.101723 5387.450195 107.085953 2329.699951 111.117264 2773.550049 113.107536 5512.899902 114.091682 319230.46875 115.0868 1816.319946 120.439346 1585.47998 121.101509 16021.780273 123.092079 4786.660156 125.096802 2647.830078 128.107162 45254.601562 129.102371 2747.590088 131.110123 1871.27002 131.117966 110991.367188 138.127731 4627.410156 139.111816 17676.640625 142.08609 1609.790039 145.133575 19455.669922 149.095871 2236.219971 154.086563 2778.139893 157.122787 1670.390015 170.117477 4546.490234 184.133133 17780.640625 196.133133 2126.439941 199.144577 2253.300049 203.127487 19180.410156 210.185989 1890.300049 237.196075 9127.080078 238.179565 33018.300781 244.202103 3538.320068 255.060303 2452.679932 255.206512 13244.30957 256.190521 290804.96875 270.205963 20295.470703 273.216583 6926.339844 274.537903 1803.400024 297.216797 32113.210938 315.227295 20750.509766 315.264252 11783.570312 317.0047 1909.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016291125 PEPMASS=441.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Octadecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C25H48N2O4/c1-23(28)26-21-17-14-18-22-27-24(29)19-15-12-10-8-6-4-2-3-5-7-9-11-13-16-20-25(30)31/h2-22H2,1H3,(H,26,28)(H,27,29)(H,30,31) INCHIAUX=SVGDOYFQCGKRBV-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291125 SCANS=9991 55.055119 81744.59375 56.93465 32351.619141 57.07077 69591.203125 60.04525 197269.65625 67.055023 110441.453125 69.070686 938580.1875 69.073349 17963.199219 70.065918 76715.296875 71.086327 68325.296875 72.045174 649364.375 73.065689 34120.828125 79.054939 76874.0 81.070633 237082.328125 83.08606 124060.023438 84.08139 132374.84375 86.097076 4988142.5 88.605766 38435.101562 92.550034 172036.5625 93.070457 128402.179688 95.085983 314407.5 96.089569 45957.140625 97.064857 40456.660156 97.1017 142907.265625 100.919037 30878.240234 103.123322 72221.34375 105.070427 186301.96875 106.073753 56689.75 107.086052 227248.796875 108.089104 67839.101562 109.065117 42086.941406 109.101433 197501.0625 110.104408 40505.621094 115.075623 211250.78125 116.078491 37934.679688 117.069847 51435.730469 119.085953 159659.03125 120.089333 71139.078125 121.10141 209335.171875 122.104553 51862.140625 123.080421 73368.78125 123.116493 48565.371094 128.087631 67836.453125 128.107162 11892780.0 129.070435 33335.050781 129.102539 109239.65625 131.085724 112058.09375 132.088943 66891.046875 133.101257 227057.90625 134.104721 106159.882812 135.116714 200670.5 137.096268 43875.910156 138.127655 51107.910156 141.090897 33900.570312 143.085556 92781.953125 144.089905 40085.339844 145.102203 215557.21875 145.133575 6235439.0 146.104614 130006.609375 146.116699 57101.230469 147.117081 131640.515625 148.120346 96998.898438 149.132446 92962.492188 150.136124 41091.769531 152.070312 82713.953125 152.143677 97538.34375 155.106857 53890.058594 157.100708 107030.59375 158.104919 134067.640625 159.116852 213542.484375 160.119751 220149.125 161.132111 133765.578125 162.135605 77121.023438 163.148026 53324.691406 166.158875 111819.351562 170.104446 43987.890625 171.116974 111757.617188 172.120392 104173.273438 173.132523 95053.90625 174.135742 87122.867188 175.111832 47592.800781 180.175156 93862.34375 183.116928 67010.460938 184.119858 79050.351562 185.132187 113678.039062 186.136307 146385.375 187.111847 37697.25 187.148804 59901.488281 188.151337 53903.109375 194.190369 69276.84375 197.129959 49320.078125 199.148224 165459.078125 200.151703 253114.9375 201.163055 53187.75 207.138428 51942.710938 209.132187 95779.5 210.136673 170911.6875 211.14679 40662.25 212.151596 131703.328125 213.163528 203812.53125 214.16687 316889.40625 221.152771 36580.339844 222.157684 44198.78125 223.147476 41485.898438 226.166992 98534.710938 227.142578 103991.15625 227.179962 107442.359375 228.145935 224659.5 228.181335 196707.8125 232.17424 37609.269531 233.227371 69363.273438 237.164169 43860.820312 238.167877 49889.539062 240.182343 101602.046875 241.195465 74262.742188 242.197968 110155.617188 250.252197 108761.570312 254.201126 39231.050781 255.205902 41888.0 256.177948 38913.230469 259.169983 41552.070312 260.172577 131679.046875 260.237244 67934.65625 268.165527 85357.84375 276.204407 60906.929688 278.245514 73825.023438 296.258484 733491.0625 298.925049 33375.660156 313.222565 53160.511719 315.253845 80660.34375 316.233368 46694.308594 319.241516 40144.441406 320.245758 447249.6875 328.236481 61996.949219 334.742188 35248.75 336.325348 50638.910156 337.251343 40941.789062 338.255219 586851.5 356.26535 95361.210938 363.335815 127970.5 364.32077 2388042.25 369.279816 80272.859375 370.281921 4375064.5 381.347961 327120.96875 382.331268 3237540.0 388.29248 928794.625 399.357666 230672.546875 423.358002 960219.375 441.268738 39139.820312 441.368225 490655.625 END IONS BEGIN IONS TITLE=CCMSLIB00016291127 PEPMASS=470.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Heptadecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C26H51N3O4/c1-24(30)28-22-16-15-20-27-21-17-23-29-25(31)18-13-11-9-7-5-3-2-4-6-8-10-12-14-19-26(32)33/h27H,2-23H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=PGIPNZLNVSAIKZ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291127 SCANS=9992 50.264511 2109.850098 50.37381 1807.699951 50.68885 1923.420044 52.263199 3503.800049 52.2658 75236.4375 55.054821 7208.950195 55.542351 1877.22998 57.070431 10074.629883 58.066101 14293.570312 67.054672 9433.0 69.070686 21259.619141 69.819321 2176.949951 71.086037 8470.080078 72.044678 8612.860352 72.08168 14235.049805 73.682388 2179.340088 76.075981 3118.399902 79.054611 3118.590088 81.066277 1802.890015 81.070534 26688.820312 83.049599 3238.280029 83.086166 30271.060547 84.081337 20518.519531 85.10144 8261.910156 85.133759 1918.650024 86.097069 10734.700195 91.054443 3017.649902 92.553902 8317.540039 93.070702 12814.419922 95.086021 32540.910156 95.687424 2059.580078 97.065483 15675.0 97.101677 26813.400391 99.091919 2445.800049 100.076157 25170.599609 101.060081 3201.439941 103.123367 2937.560059 107.0858 17068.390625 109.101517 20526.25 111.080727 13654.650391 111.116837 6481.310059 112.112427 31440.519531 114.091621 109190.101562 114.099663 1765.310059 115.075104 4384.75 117.595909 2689.189941 121.10141 28278.320312 123.116669 11579.540039 124.112198 2683.22998 125.096222 12791.389648 128.075073 2452.330078 129.102325 231309.921875 129.110962 4144.569824 130.105713 3048.530029 131.117889 11226.339844 133.101227 5366.620117 135.116852 25380.5 137.132187 7984.709961 138.127121 3779.679932 139.111588 15070.030273 143.106659 3919.870117 143.117676 8471.379883 147.116287 3285.169922 149.132614 19891.179688 151.111893 3072.030029 152.142685 3859.600098 153.127167 10369.540039 157.13327 3544.929932 163.148285 16946.919922 166.158783 6317.660156 167.142731 6696.299805 170.164749 3247.129883 171.134857 2175.050049 171.149246 63832.550781 174.159851 11687.219727 177.126419 2106.52002 177.163284 6365.339844 180.174286 7702.439941 181.158691 6522.870117 188.175629 30643.560547 194.19072 4436.060059 212.175583 9152.019531 219.210342 14869.139648 230.186371 13151.950195 230.205246 2473.629883 237.22139 9671.400391 247.204926 4186.140137 265.216949 5648.410156 282.242981 4370.259766 285.618103 2283.810059 287.312042 2655.879883 294.279633 2538.72998 296.258301 10889.55957 301.235779 23548.140625 315.253479 4736.799805 321.218872 3119.110107 321.289856 3174.73999 322.274048 74817.226562 324.288605 23734.050781 331.206543 4298.649902 336.289429 7445.049805 339.231201 2467.310059 339.300293 13623.650391 340.199188 9520.660156 340.215881 6772.089844 340.284332 1339570.25 340.353333 7614.410156 340.369354 9390.839844 342.302643 2642.209961 349.21701 7307.589844 354.299561 187923.546875 367.226318 5049.220215 399.252625 7399.370117 399.302734 2277.030029 399.316559 2159.219971 399.357605 125714.023438 411.312897 5625.859863 411.365387 13924.219727 417.263306 10044.549805 425.340424 3257.090088 452.384338 47061.429688 453.36853 42780.078125 470.394958 1331738.125 470.531677 8423.30957 470.572021 3412.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016291131 PEPMASS=484.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Octadecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C27H53N3O4/c1-25(31)29-22-16-17-23-30(24-18-21-28)26(32)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-27(33)34/h2-24,28H2,1H3,(H,29,31)(H,33,34) INCHIAUX=QYWGAEXOHLECJB-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291131 SCANS=9993 51.821899 3149.360107 52.41581 1648.98999 53.820419 4857.640137 53.823139 87658.453125 55.010201 1801.939941 55.054871 10263.530273 57.07085 15000.570312 58.066051 17482.5 66.389313 2148.879883 67.054764 7666.439941 69.070732 25773.529297 71.086327 13469.629883 72.0448 8792.450195 72.081581 18799.439453 79.054703 5627.959961 81.070602 27891.679688 83.049553 3095.969971 83.086273 25551.5 84.08152 23159.029297 85.101448 10474.990234 88.243317 2087.77002 88.57296 4155.089844 91.683502 2173.530029 92.07589 2098.699951 92.550957 18764.220703 93.07048 16314.349609 95.086067 38869.960938 97.065262 14368.360352 97.096367 2462.72998 97.1017 27095.410156 97.631889 2289.209961 99.091621 2314.800049 100.07634 14076.769531 101.059807 4643.02002 107.085892 17367.099609 109.101677 24276.679688 110.09642 3626.649902 111.080467 8289.219727 111.116898 8016.410156 112.105553 3076.51001 112.11245 45197.628906 114.091713 122911.59375 114.099907 4602.370117 115.075562 3053.120117 121.100952 31448.109375 123.11673 10332.269531 125.096329 16451.720703 125.954918 2160.870117 129.091446 2317.080078 129.102142 6570.089844 131.117569 8763.709961 135.11702 31116.210938 137.132263 3305.280029 139.111435 9254.110352 143.107361 2795.129883 143.117508 9973.790039 147.116623 3391.949951 149.132614 20645.189453 151.147018 3520.409912 152.143402 5992.52002 153.126877 8663.150391 157.133377 7291.709961 161.132889 4578.350098 163.14827 14386.219727 166.159058 3977.800049 166.307861 2620.25 167.142654 5591.299805 170.165359 5218.870117 171.149246 70458.0625 177.163544 9545.620117 180.174393 5236.5 181.158005 2742.790039 183.121231 3085.73999 188.17569 39864.410156 194.189651 4765.970215 195.173416 2980.429932 233.226547 19568.900391 244.566223 2779.060059 251.237335 10783.179688 261.221497 2495.350098 279.231293 10910.780273 296.25647 5883.470215 297.236664 2432.659912 307.257965 2728.540039 315.252258 22407.560547 335.307129 4062.909912 336.289429 86614.078125 353.317505 14096.169922 354.209595 10840.980469 354.227386 8676.280273 354.30011 1588134.625 354.372314 7630.339844 354.391144 12748.540039 381.83905 2655.389893 390.799438 2738.399902 425.375031 15505.580078 466.335571 2434.48999 466.40097 57027.511719 467.384338 47864.691406 484.410797 1538697.5 484.55423 10350.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016291133 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tetradecanedioic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C20H38N2O4/c1-18(23)21-16-12-13-17-22-19(24)14-10-8-6-4-2-3-5-7-9-11-15-20(25)26/h2-17H2,1H3,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=MDIJZSPEHCVAOH-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291133 SCANS=9994 55.055119 3584.659912 57.070759 2165.550049 60.0452 2767.080078 63.936291 1430.0 67.055077 2176.800049 69.070686 7652.600098 70.065857 1937.52002 72.045197 16513.539062 72.081573 42872.878906 81.070732 4147.080078 83.086014 3833.399902 86.097031 20181.150391 88.022041 1525.910034 92.548042 4237.129883 92.554604 5773.819824 93.070686 2478.72998 95.086014 7756.779785 97.065277 3560.649902 97.101547 5882.27002 102.14196 1534.27002 105.17556 1673.869995 107.085861 2552.600098 109.101807 3233.790039 111.081017 1948.660034 111.116867 1681.910034 113.107643 5998.850098 114.091698 352456.6875 121.101578 8762.55957 125.096443 2333.76001 126.448036 1620.5 128.107147 41722.75 129.102478 5003.200195 131.117996 116150.796875 135.117081 4459.279785 138.126114 1954.02002 139.111588 2771.98999 145.133743 22312.859375 171.151901 1923.099976 177.163773 7927.930176 187.148544 5499.240234 194.190506 7409.879883 195.174377 2767.73999 226.180008 5914.509766 240.195251 14805.790039 248.217087 2017.97998 259.190308 11579.950195 266.248199 2166.800049 293.259155 5544.660156 294.242523 31393.410156 311.269165 9754.110352 312.253082 291554.53125 326.269348 4996.950195 329.279694 6827.580078 353.280457 24670.720703 353.322601 3736.830078 371.287628 16193.450195 371.326965 3215.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016291135 PEPMASS=259.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glutaric acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCC(=O)O INCHI=InChI=1S/C12H22N2O4/c1-10(15)14(9-4-2-3-8-13)11(16)6-5-7-12(17)18/h2-9,13H2,1H3,(H,17,18) INCHIAUX=VZVFCDKWXFJPGW-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291135 SCANS=9995 55.018909 30014.269531 57.299931 32832.429688 58.316681 28272.980469 60.04525 324867.25 69.070686 662630.0 72.045189 979934.875 81.422951 31790.279297 86.060654 358985.46875 86.097076 4486325.5 87.044647 478919.25 92.554108 48681.480469 98.060501 221628.3125 114.055267 947469.0 114.091728 289781.03125 115.039322 215985.53125 126.055183 412735.3125 128.107178 11196195.0 135.339767 33564.808594 142.634399 34038.539062 145.133606 1879095.625 154.12265 367838.0625 181.133667 71824.9375 182.117584 2452741.5 182.134399 62721.921875 199.14415 6314762.5 200.128082 533409.0 213.160065 225671.40625 217.154938 137115.390625 223.144821 123268.84375 226.494904 34336.5 241.15451 8732649.0 259.165039 644493.375 END IONS BEGIN IONS TITLE=CCMSLIB00016291137 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Undecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C18H34N2O4/c1-16(21)20(15-11-7-10-14-19)17(22)12-8-5-3-2-4-6-9-13-18(23)24/h2-15,19H2,1H3,(H,23,24) INCHIAUX=CAMWJFUNZKPAOT-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291137 SCANS=9996 54.244129 14758.759766 59.663719 13612.429688 60.045349 96087.796875 60.501709 17435.279297 64.887543 16615.880859 65.522583 14082.400391 67.055099 71990.710938 69.070686 687411.25 70.065979 84001.71875 71.054573 18323.619141 72.041313 28018.900391 72.045197 406969.90625 79.05484 61356.210938 81.070457 88157.09375 83.049606 19820.339844 83.086258 54232.710938 84.081337 83386.40625 86.097092 3423402.0 91.055389 17566.25 92.551323 57258.800781 93.070419 161858.6875 95.086082 71789.90625 97.065376 119964.382812 103.123444 61000.019531 107.085983 181432.328125 109.101562 77659.40625 111.081047 43558.371094 111.117432 22686.050781 121.101334 39963.699219 128.087753 55043.0 128.107178 7667041.5 135.116882 426442.5625 145.102295 36906.960938 145.133606 4178797.75 152.143311 310474.65625 153.127258 182053.03125 156.479324 23685.199219 162.059387 17169.240234 163.112 25781.849609 180.138123 60888.898438 180.729279 19416.949219 181.122345 25565.140625 198.130219 36913.851562 198.148956 905361.0 217.14328 160209.828125 217.311996 18570.720703 237.185654 23820.019531 238.216995 34581.210938 248.201843 34436.210938 249.185379 86449.070312 265.227448 176073.453125 266.181824 51012.148438 266.189606 44499.308594 266.211273 2333773.25 283.237823 360705.9375 284.221893 3467429.5 301.248505 217109.28125 325.248322 1478359.875 335.832825 20606.619141 343.259033 633728.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016291139 PEPMASS=343.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Undecanedioic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C18H34N2O4/c1-16(21)20(15-11-7-10-14-19)17(22)12-8-5-3-2-4-6-9-13-18(23)24/h2-15,19H2,1H3,(H,23,24) INCHIAUX=CAMWJFUNZKPAOT-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291139 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291139 SCANS=9997 55.055191 18045.130859 57.070881 3889.02002 58.065979 1872.339966 60.045349 10525.150391 67.055061 7874.060059 69.070686 28979.689453 70.065979 9776.330078 71.049873 3018.810059 71.054291 3076.459961 71.08622 3155.070068 72.045227 60680.140625 72.081596 210793.265625 76.477203 2029.810059 79.055 5718.450195 80.948189 2409.040039 81.070534 22049.779297 83.049858 2690.379883 83.086273 32337.519531 84.081383 2226.189941 85.065521 2881.469971 86.09716 27537.75 90.055634 2877.639893 91.054939 3918.550049 92.549843 5680.919922 93.070503 23377.259766 95.04969 2269.76001 95.086151 13752.339844 97.065239 15772.0 97.10183 11812.5 98.060913 3327.179932 101.060249 2230.02002 101.096458 2519.919922 107.085953 25367.150391 109.101913 11166.089844 110.097023 2412.780029 111.080727 15873.570312 113.107773 30118.919922 114.075089 11863.870117 114.078537 5877.0 114.091743 1486799.5 114.108231 10035.040039 114.112991 3892.52002 115.075363 2140.110107 121.101646 18567.849609 123.117233 3319.97998 124.112244 3279.540039 125.096443 7488.569824 128.107239 54105.910156 129.102493 8286.830078 131.085938 4834.609863 131.118057 547667.375 133.101456 4761.540039 135.117172 10272.820312 143.624496 2122.179932 145.133621 32318.599609 147.117401 2923.659912 149.132645 79826.296875 149.144547 4056.379883 152.143753 3278.209961 154.122147 2116.330078 159.116699 12951.450195 166.159012 50185.378906 167.143112 33337.789062 170.059906 2645.800049 174.160477 2226.610107 177.127457 7002.77002 177.163437 2308.969971 185.154144 2225.01001 194.153473 5330.319824 195.138504 6396.629883 195.174301 1824.709961 196.169266 2937.840088 198.149048 4948.549805 207.025024 2693.449951 212.164566 82676.101562 213.148224 4922.259766 224.165039 4798.140137 231.136551 4731.72998 231.159103 79616.796875 237.184875 2401.699951 238.216904 10105.410156 246.79776 2484.790039 265.227478 29265.910156 266.18158 2106.469971 266.211517 126549.289062 278.159058 2164.129883 283.237946 40037.550781 283.268677 2557.860107 284.156403 8889.120117 284.171295 5860.22998 284.221954 1383437.25 284.28775 8507.290039 284.305176 3097.370117 298.237274 39751.101562 301.248657 29763.890625 325.248474 118035.03125 325.284576 2675.870117 343.112091 3158.820068 343.258728 62741.019531 343.296661 22459.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016291141 PEPMASS=385.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tetradecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C21H40N2O4/c1-19(24)23(18-14-10-13-17-22)20(25)15-11-8-6-4-2-3-5-7-9-12-16-21(26)27/h2-18,22H2,1H3,(H,26,27) INCHIAUX=HILXMKQPKYUZQO-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291141 SCANS=9998 55.055111 51829.640625 60.0453 120154.820312 60.146568 9772.269531 67.054993 59272.640625 69.070717 743909.625 69.074547 31443.099609 70.065933 59901.828125 71.08638 19502.339844 72.045174 458849.59375 79.054916 25572.160156 81.070557 93868.46875 83.049561 13135.360352 83.086189 88639.296875 84.081367 100779.0625 86.097092 3718423.75 86.101158 68347.679688 92.55143 71947.242188 93.07048 93249.632812 95.086037 160913.8125 96.081444 13758.169922 97.065392 37387.199219 97.101608 98122.578125 103.123322 39426.28125 107.086021 96138.78125 109.101677 76705.34375 110.096802 19559.140625 111.081253 31856.509766 111.117447 31763.900391 119.085907 20240.240234 121.101547 144747.734375 124.112411 54936.800781 125.096481 34199.941406 125.882507 12322.160156 128.087234 54062.25 128.107193 8619982.0 128.122375 45416.398438 128.126968 53573.0 131.085602 23209.960938 133.100891 14458.69043 135.116867 84454.453125 138.127518 82651.898438 139.11171 28830.439453 145.102463 27287.150391 145.133606 4629857.5 146.117783 50987.300781 152.143402 46236.53125 153.127396 23757.410156 177.163895 130963.148438 184.283737 12356.299805 184.676544 10947.320312 187.148468 48119.710938 194.190506 308268.46875 195.174683 45512.589844 204.175766 31254.539062 222.18573 42921.890625 240.195694 857903.4375 241.179306 15879.490234 251.32782 14030.169922 259.190582 92463.546875 279.231598 19944.089844 280.264709 29902.0 291.232178 34323.039062 307.274811 124274.351562 308.258209 1904526.75 325.284241 238339.375 326.268738 2937062.5 343.295074 160723.921875 367.295502 1134873.125 367.331421 18491.599609 385.258942 26013.509766 385.306091 421519.6875 385.355255 21018.109375 404.586334 13769.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016291144 PEPMASS=330.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pimelic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCNCCCN)C(=O)CCCCCC(=O)O INCHI=InChI=1S/C16H31N3O4/c1-14(20)19(13-6-5-11-18-12-7-10-17)15(21)8-3-2-4-9-16(22)23/h18H,2-13,17H2,1H3,(H,22,23) INCHIAUX=UVMSVIFPGREMAV-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291144 SCANS=9999 51.320148 1457.959961 51.324902 1516.199951 58.065769 6422.450195 62.414398 1433.869995 69.070808 11772.110352 69.073853 2456.929932 69.859413 1423.26001 70.736488 1546.560059 72.045013 2308.419922 72.081497 3099.110107 73.065552 1949.030029 79.054787 3571.780029 81.070312 3350.98999 83.086014 4916.189941 84.044907 2230.590088 84.081322 7869.069824 86.060707 8607.509766 86.096916 5217.930176 92.551399 3386.840088 96.080994 6268.740234 97.06546 9098.179688 99.080917 3439.149902 100.076157 16779.880859 102.6194 1539.959961 110.096848 4258.560059 111.080544 2301.719971 112.076157 3379.939941 112.112343 5432.799805 114.084412 2278.370117 114.091743 28241.859375 115.0755 6073.450195 123.091713 3417.899902 124.075882 3987.98999 125.059723 12686.5 129.102356 89066.921875 129.112228 2558.48999 129.11676 1803.52002 139.086716 3017.050049 140.07048 2021.449951 142.086334 5818.209961 143.070389 69487.078125 143.117874 5200.879883 145.097412 7559.120117 154.086166 5178.310059 154.122498 5060.930176 155.082001 3600.310059 156.101852 2681.01001 157.086014 3656.219971 157.097366 22751.640625 161.080933 31773.210938 161.132141 6599.629883 171.149033 11771.69043 171.398071 1737.640015 172.095795 2227.899902 175.096222 6988.620117 182.117676 43767.929688 184.133087 5982.560059 186.112396 1699.01001 187.14473 2049.790039 188.175522 5732.319824 196.133179 5021.259766 199.144791 4277.859863 200.128067 357784.9375 202.155212 4445.629883 214.143661 64734.378906 259.201202 39697.25 271.199707 2838.870117 288.677246 1709.530029 312.227722 17762.169922 313.212585 11961.580078 330.238464 288131.375 END IONS BEGIN IONS TITLE=CCMSLIB00016291147 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pimelic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCNCCCN)C(=O)CCCCCC(=O)O INCHI=InChI=1S/C16H31N3O4/c1-14(20)19(13-6-5-11-18-12-7-10-17)15(21)8-3-2-4-9-16(22)23/h18H,2-13,17H2,1H3,(H,22,23) INCHIAUX=UVMSVIFPGREMAV-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291147 SCANS=10000 53.535179 3973.530029 55.01894 2529.280029 55.055241 10062.040039 56.01403 5001.339844 58.063389 4466.22998 58.06604 69929.632812 65.550797 2549.860107 67.054916 4072.419922 69.070709 26946.230469 71.545067 2880.530029 72.045067 6272.0 77.21434 3464.169922 79.45137 3176.48999 81.07058 3558.699951 83.086197 93640.703125 84.044922 5956.589844 84.081543 46672.109375 85.085052 3003.469971 86.089233 3041.620117 86.097076 136602.9375 86.101089 2462.47998 87.080902 5200.060059 87.100349 6320.759766 88.133057 2969.709961 91.054298 3499.780029 92.551376 13542.0 93.070717 6519.790039 95.086113 7702.850098 96.081131 8424.469727 97.065231 5784.620117 97.668777 3049.23999 100.076218 9889.370117 103.123589 23441.699219 110.09684 38274.5 111.074738 2300.159912 111.080811 110796.84375 111.088593 4942.740234 114.091339 3310.199951 115.086891 6897.279785 121.065308 3412.25 123.091957 7459.890137 125.059837 8107.939941 128.107056 3623.610107 129.082184 11329.589844 129.086044 5036.47998 129.094925 42026.5 129.102386 1834806.5 129.122147 13105.459961 130.106049 2833.179932 138.091599 14937.919922 139.075592 40624.628906 142.0867 16153.349609 142.122314 5834.870117 143.070419 50808.171875 143.117935 3857.48999 154.122131 4111.109863 156.101944 72025.882812 156.138184 7451.069824 156.149734 11823.120117 157.08606 77159.09375 157.153 3211.179932 161.132828 7153.779785 168.102234 10209.530273 168.137604 3785.320068 170.117386 53484.441406 174.16008 67517.398438 175.08075 4300.560059 175.096542 228982.3125 175.112091 3680.850098 182.117401 21904.800781 184.108932 3721.419922 184.13327 192895.9375 186.11351 4873.830078 193.164703 2904.709961 196.114731 5260.089844 196.13327 186832.359375 196.15184 5311.97998 200.127747 6486.470215 200.985809 4171.740234 202.143692 66355.40625 202.16214 4918.560059 214.100739 12399.679688 214.111008 10857.950195 214.143677 1852472.375 214.185959 12663.94043 228.159592 7448.939941 259.201538 1110357.625 285.180847 41937.210938 285.217224 10492.959961 312.19339 2946.340088 325.935486 3484.129883 330.238434 239344.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016291150 PEPMASS=470.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Heptadecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCNCCCN)C(=O)CCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C26H51N3O4/c1-24(30)29(23-16-15-21-28-22-17-20-27)25(31)18-13-11-9-7-5-3-2-4-6-8-10-12-14-19-26(32)33/h28H,2-23,27H2,1H3,(H,32,33) INCHIAUX=GJZMHXCTZDJJED-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291150 SCANS=10001 50.264511 2109.850098 50.37381 1807.699951 50.68885 1923.420044 52.263199 3503.800049 52.2658 75236.4375 55.054821 7208.950195 55.542351 1877.22998 57.070431 10074.629883 58.066101 14293.570312 67.054672 9433.0 69.070686 21259.619141 69.819321 2176.949951 71.086037 8470.080078 72.044678 8612.860352 72.08168 14235.049805 73.682388 2179.340088 76.075981 3118.399902 79.054611 3118.590088 81.066277 1802.890015 81.070534 26688.820312 83.049599 3238.280029 83.086166 30271.060547 84.081337 20518.519531 85.10144 8261.910156 85.133759 1918.650024 86.097069 10734.700195 91.054443 3017.649902 92.553902 8317.540039 93.070702 12814.419922 95.086021 32540.910156 95.687424 2059.580078 97.065483 15675.0 97.101677 26813.400391 99.091919 2445.800049 100.076157 25170.599609 101.060081 3201.439941 103.123367 2937.560059 107.0858 17068.390625 109.101517 20526.25 111.080727 13654.650391 111.116837 6481.310059 112.112427 31440.519531 114.091621 109190.101562 114.099663 1765.310059 115.075104 4384.75 117.595909 2689.189941 121.10141 28278.320312 123.116669 11579.540039 124.112198 2683.22998 125.096222 12791.389648 128.075073 2452.330078 129.102325 231309.921875 129.110962 4144.569824 130.105713 3048.530029 131.117889 11226.339844 133.101227 5366.620117 135.116852 25380.5 137.132187 7984.709961 138.127121 3779.679932 139.111588 15070.030273 143.106659 3919.870117 143.117676 8471.379883 147.116287 3285.169922 149.132614 19891.179688 151.111893 3072.030029 152.142685 3859.600098 153.127167 10369.540039 157.13327 3544.929932 163.148285 16946.919922 166.158783 6317.660156 167.142731 6696.299805 170.164749 3247.129883 171.134857 2175.050049 171.149246 63832.550781 174.159851 11687.219727 177.126419 2106.52002 177.163284 6365.339844 180.174286 7702.439941 181.158691 6522.870117 188.175629 30643.560547 194.19072 4436.060059 212.175583 9152.019531 219.210342 14869.139648 230.186371 13151.950195 230.205246 2473.629883 237.22139 9671.400391 247.204926 4186.140137 265.216949 5648.410156 282.242981 4370.259766 285.618103 2283.810059 287.312042 2655.879883 294.279633 2538.72998 296.258301 10889.55957 301.235779 23548.140625 315.253479 4736.799805 321.218872 3119.110107 321.289856 3174.73999 322.274048 74817.226562 324.288605 23734.050781 331.206543 4298.649902 336.289429 7445.049805 339.231201 2467.310059 339.300293 13623.650391 340.199188 9520.660156 340.215881 6772.089844 340.284332 1339570.25 340.353333 7614.410156 340.369354 9390.839844 342.302643 2642.209961 349.21701 7307.589844 354.299561 187923.546875 367.226318 5049.220215 399.252625 7399.370117 399.302734 2277.030029 399.316559 2159.219971 399.357605 125714.023438 411.312897 5625.859863 411.365387 13924.219727 417.263306 10044.549805 425.340424 3257.090088 452.384338 47061.429688 453.36853 42780.078125 470.394958 1331738.125 470.531677 8423.30957 470.572021 3412.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016291152 PEPMASS=357.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Dodecanedioic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C19H36N2O4/c1-17(22)20-15-11-8-12-16-21-18(23)13-9-6-4-2-3-5-7-10-14-19(24)25/h2-16H2,1H3,(H,20,22)(H,21,23)(H,24,25) INCHIAUX=FAFLTLLSIQWLFX-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291152 SCANS=10002 55.052971 1957.920044 55.05521 19797.759766 57.07093 2511.709961 59.780128 1532.689941 60.045361 9923.769531 67.055107 5296.080078 67.343498 2197.330078 69.070663 20216.289062 70.065971 11166.530273 71.086479 2703.48999 72.045158 55179.339844 72.081573 206197.34375 74.558067 2589.790039 75.77803 1782.469971 79.054863 4309.77002 81.070557 21933.550781 83.049957 2287.73999 83.086197 26228.019531 86.097023 17211.880859 90.977287 8013.660156 92.549187 7669.939941 92.555359 4068.929932 93.070648 12370.480469 95.086067 25149.369141 97.065224 13374.69043 97.10173 17447.169922 98.060608 4682.580078 99.08062 1882.859985 101.059937 2756.189941 107.085861 27076.160156 109.101433 6311.689941 110.09668 3073.070068 111.081223 10414.150391 111.117722 2473.449951 113.107712 31760.439453 114.075157 10588.55957 114.078583 7696.959961 114.091698 1486560.125 114.105003 7439.140137 114.108292 9500.870117 115.075813 2546.780029 121.101532 18740.560547 123.092018 2896.290039 123.117073 3159.909912 124.112053 2808.439941 125.096184 11829.459961 128.107147 38027.621094 128.116241 3116.040039 129.092255 3389.0 129.10257 7673.200195 131.08577 9920.280273 131.110382 7787.740234 131.118011 533464.9375 135.116745 6352.359863 138.590958 1629.050049 139.111572 6167.669922 139.147919 2858.439941 145.133423 21817.039062 147.116867 3845.51001 149.132492 4794.569824 151.316101 1924.050049 163.148102 51107.019531 169.00116 2128.48999 173.132355 18081.869141 180.174576 44064.699219 181.158722 25158.560547 190.159012 3443.25 191.14444 2916.600098 199.170563 2220.459961 208.168991 4555.529785 209.153946 3057.51001 212.165665 3853.02002 220.934097 9309.509766 226.180008 74470.632812 226.20282 2432.72998 227.164246 3927.399902 238.181381 2770.949951 244.644485 1929.900024 245.174652 57134.550781 252.232574 9175.110352 279.243652 23047.580078 280.227081 108455.59375 282.584015 2281.060059 295.135529 2091.189941 297.252991 35315.820312 298.167908 9501.230469 298.237549 1243790.625 298.294434 4217.290039 298.308228 9448.379883 315.263916 27289.160156 339.26416 97175.882812 339.30545 4588.959961 357.274536 58062.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016291154 PEPMASS=357.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Dodecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C19H36N2O4/c1-17(22)20-15-11-8-12-16-21-18(23)13-9-6-4-2-3-5-7-10-14-19(24)25/h2-16H2,1H3,(H,20,22)(H,21,23)(H,24,25) INCHIAUX=FAFLTLLSIQWLFX-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291154 SCANS=10003 55.055161 35650.890625 56.153141 8580.150391 60.0453 89517.34375 62.159 8539.459961 67.054977 48512.140625 69.070679 555727.5 69.074532 16424.480469 70.065887 51382.871094 72.041229 20582.529297 72.045151 325581.59375 79.055153 26997.650391 81.070541 78804.867188 83.08622 122911.976562 84.081367 72753.632812 86.097061 2698666.25 90.777512 10722.120117 91.05442 13325.919922 92.553284 13747.820312 93.070457 109705.539062 95.085953 50493.410156 97.065201 46504.320312 97.101624 21589.660156 103.123306 33849.140625 107.086037 82295.929688 109.101624 39326.761719 110.096603 17207.550781 111.08094 56007.089844 121.101418 79486.820312 123.116653 13390.209961 124.112373 12094.410156 125.096008 33013.589844 126.037117 11798.400391 128.082108 16747.189453 128.087677 32166.099609 128.107147 6142100.0 128.126968 41374.699219 132.143631 10653.389648 140.896439 13684.919922 145.110107 19181.259766 145.13356 3579099.75 145.18544 15039.379883 146.117813 34927.828125 149.132431 263723.0625 159.116837 48576.738281 166.158997 285410.625 167.130295 18985.099609 167.142868 90650.9375 177.127533 16155.580078 194.153641 51555.390625 212.16449 759742.0 224.165558 21471.509766 231.159103 123388.117188 233.189331 15862.570312 252.23172 26223.099609 262.217499 14704.990234 263.201355 54716.671875 279.243439 139026.984375 280.226959 1694197.875 297.223083 21254.099609 297.253632 268478.1875 298.237488 2530851.5 315.264008 170448.046875 319.241425 11945.080078 321.04538 11503.110352 339.263947 1094726.625 357.274292 408784.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016291156 PEPMASS=470.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Heptadecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C26H51N3O4/c1-24(30)28-21-15-16-22-29(23-17-20-27)25(31)18-13-11-9-7-5-3-2-4-6-8-10-12-14-19-26(32)33/h2-23,27H2,1H3,(H,28,30)(H,32,33) INCHIAUX=FHVMARDBRWWEOL-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291156 SCANS=10004 50.264511 2109.850098 50.37381 1807.699951 50.68885 1923.420044 52.263199 3503.800049 52.2658 75236.4375 55.054821 7208.950195 55.542351 1877.22998 57.070431 10074.629883 58.066101 14293.570312 67.054672 9433.0 69.070686 21259.619141 69.819321 2176.949951 71.086037 8470.080078 72.044678 8612.860352 72.08168 14235.049805 73.682388 2179.340088 76.075981 3118.399902 79.054611 3118.590088 81.066277 1802.890015 81.070534 26688.820312 83.049599 3238.280029 83.086166 30271.060547 84.081337 20518.519531 85.10144 8261.910156 85.133759 1918.650024 86.097069 10734.700195 91.054443 3017.649902 92.553902 8317.540039 93.070702 12814.419922 95.086021 32540.910156 95.687424 2059.580078 97.065483 15675.0 97.101677 26813.400391 99.091919 2445.800049 100.076157 25170.599609 101.060081 3201.439941 103.123367 2937.560059 107.0858 17068.390625 109.101517 20526.25 111.080727 13654.650391 111.116837 6481.310059 112.112427 31440.519531 114.091621 109190.101562 114.099663 1765.310059 115.075104 4384.75 117.595909 2689.189941 121.10141 28278.320312 123.116669 11579.540039 124.112198 2683.22998 125.096222 12791.389648 128.075073 2452.330078 129.102325 231309.921875 129.110962 4144.569824 130.105713 3048.530029 131.117889 11226.339844 133.101227 5366.620117 135.116852 25380.5 137.132187 7984.709961 138.127121 3779.679932 139.111588 15070.030273 143.106659 3919.870117 143.117676 8471.379883 147.116287 3285.169922 149.132614 19891.179688 151.111893 3072.030029 152.142685 3859.600098 153.127167 10369.540039 157.13327 3544.929932 163.148285 16946.919922 166.158783 6317.660156 167.142731 6696.299805 170.164749 3247.129883 171.134857 2175.050049 171.149246 63832.550781 174.159851 11687.219727 177.126419 2106.52002 177.163284 6365.339844 180.174286 7702.439941 181.158691 6522.870117 188.175629 30643.560547 194.19072 4436.060059 212.175583 9152.019531 219.210342 14869.139648 230.186371 13151.950195 230.205246 2473.629883 237.22139 9671.400391 247.204926 4186.140137 265.216949 5648.410156 282.242981 4370.259766 285.618103 2283.810059 287.312042 2655.879883 294.279633 2538.72998 296.258301 10889.55957 301.235779 23548.140625 315.253479 4736.799805 321.218872 3119.110107 321.289856 3174.73999 322.274048 74817.226562 324.288605 23734.050781 331.206543 4298.649902 336.289429 7445.049805 339.231201 2467.310059 339.300293 13623.650391 340.199188 9520.660156 340.215881 6772.089844 340.284332 1339570.25 340.353333 7614.410156 340.369354 9390.839844 342.302643 2642.209961 349.21701 7307.589844 354.299561 187923.546875 367.226318 5049.220215 399.252625 7399.370117 399.302734 2277.030029 399.316559 2159.219971 399.357605 125714.023438 411.312897 5625.859863 411.365387 13924.219727 417.263306 10044.549805 425.340424 3257.090088 452.384338 47061.429688 453.36853 42780.078125 470.394958 1331738.125 470.531677 8423.30957 470.572021 3412.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016291158 PEPMASS=329.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Sebacic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C17H32N2O4/c1-15(20)19(14-10-6-9-13-18)16(21)11-7-4-2-3-5-8-12-17(22)23/h2-14,18H2,1H3,(H,22,23) INCHIAUX=MTCAEMLNTVWQMK-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291158 SCANS=10005 50.100368 2206.840088 55.05513 16292.540039 56.748798 1990.890015 57.03418 2554.370117 58.06599 3954.560059 60.045269 8501.169922 62.93866 2074.580078 67.055031 8495.730469 67.464104 2373.030029 67.550453 2666.969971 67.705994 2305.639893 69.070686 44031.789062 70.065849 9219.799805 71.04985 3723.47998 72.041237 4567.02002 72.045189 61598.628906 72.081573 208405.90625 72.084557 3431.48999 77.642937 2412.929932 79.054893 14399.209961 81.070572 17905.779297 83.086082 14950.150391 83.397301 2300.469971 84.081444 3331.310059 85.065804 2638.439941 86.097099 23021.980469 91.054947 2960.76001 92.55114 21616.849609 93.070534 30493.519531 95.08606 19458.300781 97.065292 32552.699219 97.101791 5149.75 98.060387 4978.299805 101.060257 3440.399902 107.085838 33696.371094 109.101662 12252.820312 110.096779 2784.030029 111.081131 11705.349609 111.116966 11501.139648 113.107651 30002.330078 114.075058 11108.669922 114.078323 6814.709961 114.09169 1557728.375 114.108177 11618.5 115.0755 3850.02002 119.085167 3894.780029 121.101501 14126.570312 121.123482 2335.26001 128.107101 42740.808594 129.102509 7428.310059 131.118011 571324.1875 135.116882 109019.398438 139.111313 2934.949951 145.101212 9541.55957 145.133774 20113.220703 147.116486 2699.48999 152.143387 37945.429688 153.114975 3566.330078 153.127396 65116.820312 163.111618 8595.19043 163.147659 11639.05957 168.149368 3424.139893 170.165588 5184.220215 176.810181 2665.929932 180.13858 7673.740234 180.172241 2861.76001 181.122421 2657.629883 181.158463 3671.669922 184.133148 6716.450195 198.148926 84460.257812 199.133179 6671.970215 210.148499 10703.290039 217.143448 100620.992188 224.20105 12460.410156 224.221771 2494.810059 227.221542 2921.879883 245.174667 7137.140137 251.211853 36745.730469 252.195633 145832.03125 252.22258 5253.060059 266.210968 7289.399902 269.222198 50111.75 270.127594 4742.830078 270.206207 1537620.0 270.265991 12353.929688 270.28363 3699.050049 284.221924 184254.875 287.232452 29612.929688 311.232758 126401.203125 311.265045 2634.459961 329.081909 3193.73999 329.199829 4441.319824 329.242645 68511.078125 329.279572 114641.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016291160 PEPMASS=329.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Sebacic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C17H32N2O4/c1-15(20)19(14-10-6-9-13-18)16(21)11-7-4-2-3-5-8-12-17(22)23/h2-14,18H2,1H3,(H,22,23) INCHIAUX=MTCAEMLNTVWQMK-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291160 SCANS=10006 55.055149 35592.570312 60.04538 81737.648438 60.882671 11597.75 67.055077 46808.421875 68.403976 12982.480469 69.067879 9001.549805 69.070671 479331.0 70.065948 61539.609375 72.045189 328705.15625 78.729767 14781.780273 79.055023 49489.101562 81.070663 97566.0625 83.049843 33551.25 84.081413 62148.539062 86.097092 2553637.5 92.549309 27865.050781 92.55481 31326.150391 93.070549 153250.359375 95.086037 105051.070312 97.065613 80705.84375 97.101761 75752.882812 101.198792 13993.080078 103.12381 30773.210938 107.085991 34116.609375 107.632637 13710.240234 109.625267 13767.860352 111.117393 33493.578125 121.10144 245716.125 128.087692 45642.890625 128.107193 5835614.0 131.085449 15249.910156 138.127686 181031.75 139.111816 209611.609375 139.121948 28727.759766 145.12439 44476.390625 145.133606 2953611.5 146.118759 21054.460938 149.095627 18989.400391 149.730301 14213.469727 166.122543 44603.96875 167.106827 23524.080078 168.138885 23411.369141 174.280533 14654.05957 184.116638 29630.009766 184.133224 731487.125 203.127792 120884.703125 223.169052 22657.359375 224.200912 48411.449219 234.185303 21834.070312 235.169785 57474.578125 251.211746 174811.984375 252.195663 1688261.75 269.222321 349705.65625 270.206238 2561116.25 287.233002 145500.703125 311.232635 1175694.625 329.24353 435291.6875 329.280396 12799.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016291162 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Suberic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCC(=O)O INCHI=InChI=1S/C15H28N2O4/c1-13(18)17(12-8-4-7-11-16)14(19)9-5-2-3-6-10-15(20)21/h2-12,16H2,1H3,(H,20,21) INCHIAUX=QOGLCLNQFTUTSX-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291162 SCANS=10007 55.018742 3899.429932 55.055111 26499.609375 60.045292 28446.439453 67.055237 9851.919922 68.93232 3653.600098 69.070671 132912.609375 70.065857 9258.769531 72.045158 107825.320312 79.055061 4510.819824 79.526131 4221.910156 83.086189 130078.34375 83.182762 4057.320068 84.081444 19044.519531 86.097061 778905.75 87.081284 5518.490234 87.133453 4099.540039 91.054588 5097.600098 92.55127 10209.94043 93.070427 16928.550781 93.432487 4687.140137 95.04953 5159.589844 95.085983 10735.80957 97.065514 7498.129883 100.076118 4598.609863 100.112419 4880.660156 103.123337 12046.089844 109.031593 4424.549805 110.096947 20711.009766 111.080833 69328.796875 114.09137 7462.649902 118.0532 4822.040039 121.064842 10691.040039 123.091652 46748.769531 128.087555 14994.790039 128.107147 2209544.5 128.122375 12550.599609 128.126328 11049.080078 129.091064 11535.870117 129.102249 14889.679688 138.091064 11933.25 139.075424 45886.628906 140.106644 5788.490234 142.122787 23321.890625 145.133575 707416.875 148.485062 3937.77002 154.122559 5053.609863 156.101959 90560.023438 156.149048 5691.149902 157.086136 14831.900391 162.272736 3855.290039 175.096619 44664.898438 177.078583 7168.740234 183.031647 17047.859375 183.641876 5947.939941 184.016006 68501.789062 184.03511 14697.5 185.01944 74236.9375 192.285172 4863.120117 196.169403 16897.900391 200.443512 4138.27002 206.153275 7262.709961 212.034103 10244.099609 213.037582 15003.040039 223.180237 44648.359375 224.164398 326337.5 224.187271 10372.269531 227.057999 105560.382812 228.061417 247561.234375 238.179611 7964.879883 241.190674 64246.308594 242.174805 473982.0 253.190414 4786.189941 256.190338 11535.480469 259.201965 38941.390625 265.83847 4410.25 272.951111 18485.269531 283.201477 392445.78125 300.946136 12592.419922 301.152771 33699.238281 301.211792 108245.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016291164 PEPMASS=343.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Dodecanedioic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C18H34N2O4/c1-16(21)19-14-10-11-15-20-17(22)12-8-6-4-2-3-5-7-9-13-18(23)24/h2-15H2,1H3,(H,19,21)(H,20,22)(H,23,24) INCHIAUX=RRTJUWSXRRDUEA-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291164 SCANS=10008 55.055191 18045.130859 57.070881 3889.02002 58.065979 1872.339966 60.045349 10525.150391 67.055061 7874.060059 69.070686 28979.689453 70.065979 9776.330078 71.049873 3018.810059 71.054291 3076.459961 71.08622 3155.070068 72.045227 60680.140625 72.081596 210793.265625 76.477203 2029.810059 79.055 5718.450195 80.948189 2409.040039 81.070534 22049.779297 83.049858 2690.379883 83.086273 32337.519531 84.081383 2226.189941 85.065521 2881.469971 86.09716 27537.75 90.055634 2877.639893 91.054939 3918.550049 92.549843 5680.919922 93.070503 23377.259766 95.04969 2269.76001 95.086151 13752.339844 97.065239 15772.0 97.10183 11812.5 98.060913 3327.179932 101.060249 2230.02002 101.096458 2519.919922 107.085953 25367.150391 109.101913 11166.089844 110.097023 2412.780029 111.080727 15873.570312 113.107773 30118.919922 114.075089 11863.870117 114.078537 5877.0 114.091743 1486799.5 114.108231 10035.040039 114.112991 3892.52002 115.075363 2140.110107 121.101646 18567.849609 123.117233 3319.97998 124.112244 3279.540039 125.096443 7488.569824 128.107239 54105.910156 129.102493 8286.830078 131.085938 4834.609863 131.118057 547667.375 133.101456 4761.540039 135.117172 10272.820312 143.624496 2122.179932 145.133621 32318.599609 147.117401 2923.659912 149.132645 79826.296875 149.144547 4056.379883 152.143753 3278.209961 154.122147 2116.330078 159.116699 12951.450195 166.159012 50185.378906 167.143112 33337.789062 170.059906 2645.800049 174.160477 2226.610107 177.127457 7002.77002 177.163437 2308.969971 185.154144 2225.01001 194.153473 5330.319824 195.138504 6396.629883 195.174301 1824.709961 196.169266 2937.840088 198.149048 4948.549805 207.025024 2693.449951 212.164566 82676.101562 213.148224 4922.259766 224.165039 4798.140137 231.136551 4731.72998 231.159103 79616.796875 237.184875 2401.699951 238.216904 10105.410156 246.79776 2484.790039 265.227478 29265.910156 266.18158 2106.469971 266.211517 126549.289062 278.159058 2164.129883 283.237946 40037.550781 283.268677 2557.860107 284.156403 8889.120117 284.171295 5860.22998 284.221954 1383437.25 284.28775 8507.290039 284.305176 3097.370117 298.237274 39751.101562 301.248657 29763.890625 325.248474 118035.03125 325.284576 2675.870117 343.112091 3158.820068 343.258728 62741.019531 343.296661 22459.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016291166 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Azelaic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C16H30N2O4/c1-14(19)18(13-9-5-8-12-17)15(20)10-6-3-2-4-7-11-16(21)22/h2-13,17H2,1H3,(H,21,22) INCHIAUX=FUWRWKWQUHUOQZ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291166 SCANS=10009 50.274399 1212.910034 50.845772 1316.859985 55.05518 3884.189941 60.045151 1647.22998 69.070717 8966.540039 72.045197 16781.890625 72.081581 36920.839844 79.054916 2871.530029 81.070633 5194.200195 83.050179 1502.430054 83.086166 2665.899902 86.097061 17410.830078 92.549568 4739.850098 92.554932 2788.959961 93.070419 6867.899902 95.086243 4401.850098 97.065262 4354.049805 97.101723 5387.450195 107.085953 2329.699951 111.117264 2773.550049 113.107536 5512.899902 114.091682 319230.46875 115.0868 1816.319946 120.439346 1585.47998 121.101509 16021.780273 123.092079 4786.660156 125.096802 2647.830078 128.107162 45254.601562 129.102371 2747.590088 131.110123 1871.27002 131.117966 110991.367188 138.127731 4627.410156 139.111816 17676.640625 142.08609 1609.790039 145.133575 19455.669922 149.095871 2236.219971 154.086563 2778.139893 157.122787 1670.390015 170.117477 4546.490234 184.133133 17780.640625 196.133133 2126.439941 199.144577 2253.300049 203.127487 19180.410156 210.185989 1890.300049 237.196075 9127.080078 238.179565 33018.300781 244.202103 3538.320068 255.060303 2452.679932 255.206512 13244.30957 256.190521 290804.96875 270.205963 20295.470703 273.216583 6926.339844 274.537903 1803.400024 297.216797 32113.210938 315.227295 20750.509766 315.264252 11783.570312 317.0047 1909.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016291168 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Azelaic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C16H30N2O4/c1-14(19)18(13-9-5-8-12-17)15(20)10-6-3-2-4-7-11-16(21)22/h2-13,17H2,1H3,(H,21,22) INCHIAUX=FUWRWKWQUHUOQZ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291168 SCANS=10010 52.08667 9189.910156 55.05299 9438.240234 55.055149 56458.890625 59.045219 8979.469727 60.0453 44824.828125 63.74966 8466.080078 67.055031 21714.160156 69.067169 20816.710938 69.070717 224176.671875 70.065842 26083.410156 72.045197 189487.734375 79.054939 43065.949219 81.070541 33665.730469 82.279907 9650.080078 83.08625 74056.03125 84.081528 22235.419922 86.097092 1542187.0 92.548981 16893.470703 92.554024 14776.790039 93.070312 18275.070312 97.101753 137341.453125 103.123482 23043.089844 107.085938 81686.429688 109.101768 12693.80957 117.070198 12162.740234 117.922501 9441.110352 124.11248 58513.898438 125.096283 174102.65625 128.087631 30374.109375 128.107178 4111873.0 135.080521 31252.490234 135.719498 10285.870117 145.133591 1772993.625 152.107346 34623.171875 153.091492 23565.779297 170.102982 21794.619141 170.117584 341097.0625 182.117081 13993.150391 189.112457 77555.40625 209.152985 12560.110352 210.185242 29908.470703 210.446609 10938.030273 220.171478 9687.019531 221.153152 32273.089844 237.196426 119659.007812 238.154434 13926.400391 238.180023 812377.875 238.205399 16134.719727 255.206589 197459.140625 256.190613 1197346.625 256.211395 11988.570312 270.204315 12245.240234 273.217316 87958.609375 297.217102 716234.875 297.244995 7737.25 315.227509 241785.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016291170 PEPMASS=357.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C19H36N2O4/c1-17(22)20-15-11-12-16-21-18(23)13-9-7-5-3-2-4-6-8-10-14-19(24)25/h2-16H2,1H3,(H,20,22)(H,21,23)(H,24,25) INCHIAUX=FTBAVJOVGGWXLK-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291170 SCANS=10011 55.052971 1957.920044 55.05521 19797.759766 57.07093 2511.709961 59.780128 1532.689941 60.045361 9923.769531 67.055107 5296.080078 67.343498 2197.330078 69.070663 20216.289062 70.065971 11166.530273 71.086479 2703.48999 72.045158 55179.339844 72.081573 206197.34375 74.558067 2589.790039 75.77803 1782.469971 79.054863 4309.77002 81.070557 21933.550781 83.049957 2287.73999 83.086197 26228.019531 86.097023 17211.880859 90.977287 8013.660156 92.549187 7669.939941 92.555359 4068.929932 93.070648 12370.480469 95.086067 25149.369141 97.065224 13374.69043 97.10173 17447.169922 98.060608 4682.580078 99.08062 1882.859985 101.059937 2756.189941 107.085861 27076.160156 109.101433 6311.689941 110.09668 3073.070068 111.081223 10414.150391 111.117722 2473.449951 113.107712 31760.439453 114.075157 10588.55957 114.078583 7696.959961 114.091698 1486560.125 114.105003 7439.140137 114.108292 9500.870117 115.075813 2546.780029 121.101532 18740.560547 123.092018 2896.290039 123.117073 3159.909912 124.112053 2808.439941 125.096184 11829.459961 128.107147 38027.621094 128.116241 3116.040039 129.092255 3389.0 129.10257 7673.200195 131.08577 9920.280273 131.110382 7787.740234 131.118011 533464.9375 135.116745 6352.359863 138.590958 1629.050049 139.111572 6167.669922 139.147919 2858.439941 145.133423 21817.039062 147.116867 3845.51001 149.132492 4794.569824 151.316101 1924.050049 163.148102 51107.019531 169.00116 2128.48999 173.132355 18081.869141 180.174576 44064.699219 181.158722 25158.560547 190.159012 3443.25 191.14444 2916.600098 199.170563 2220.459961 208.168991 4555.529785 209.153946 3057.51001 212.165665 3853.02002 220.934097 9309.509766 226.180008 74470.632812 226.20282 2432.72998 227.164246 3927.399902 238.181381 2770.949951 244.644485 1929.900024 245.174652 57134.550781 252.232574 9175.110352 279.243652 23047.580078 280.227081 108455.59375 282.584015 2281.060059 295.135529 2091.189941 297.252991 35315.820312 298.167908 9501.230469 298.237549 1243790.625 298.294434 4217.290039 298.308228 9448.379883 315.263916 27289.160156 339.26416 97175.882812 339.30545 4588.959961 357.274536 58062.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016291172 PEPMASS=399.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hexadecanedioic acid_N-Acetylputrescine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C22H42N2O4/c1-20(25)23-18-14-15-19-24-21(26)16-12-10-8-6-4-2-3-5-7-9-11-13-17-22(27)28/h2-19H2,1H3,(H,23,25)(H,24,26)(H,27,28) INCHIAUX=MOUQSUOBGADKQL-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291172 SCANS=10012 50.674591 2442.72998 51.83194 2515.780029 55.055229 16127.790039 57.070789 7033.350098 58.065929 4334.75 60.045189 11270.450195 67.055077 8381.620117 68.387787 3035.060059 69.070633 16825.310547 70.065903 7847.160156 71.086357 5414.569824 72.045174 57381.070312 72.081573 215817.578125 72.085693 7596.049805 75.105957 3291.300049 81.070473 18144.710938 83.086243 17307.390625 84.081268 8450.040039 85.101982 4050.47998 86.096931 14114.099609 92.549408 4356.959961 92.554367 3660.340088 93.070549 13838.179688 95.086067 26053.990234 97.065292 8082.049805 97.101509 13779.150391 98.060562 3183.47998 102.269379 3297.340088 103.786682 3093.719971 107.085991 15600.019531 109.101501 15718.990234 111.080856 5471.390137 113.107742 36682.839844 114.075043 11561.719727 114.091667 1644520.375 114.1129 5258.430176 121.101707 19472.75 123.091957 8256.669922 123.117027 9664.230469 124.094879 3501.689941 124.111877 4065.719971 125.096077 6702.899902 129.102402 60658.640625 130.105728 6708.5 131.117996 561822.0 133.101135 4676.799805 135.116699 18559.330078 138.127396 6440.700195 139.111542 9076.799805 149.132492 11677.69043 152.143661 7265.120117 153.126938 5447.669922 158.52121 3798.600098 161.091187 3182.129883 166.158813 9170.30957 167.14357 4057.370117 180.17395 4853.990234 186.111298 3810.070068 205.194977 16845.519531 222.221527 13250.320312 223.205139 13072.419922 232.207352 5382.700195 250.217407 3704.290039 251.202301 6982.75 254.212723 5745.220215 268.201141 5317.359863 268.227112 46015.71875 283.282074 6419.399902 287.221802 36098.230469 294.27951 6057.310059 321.288971 21507.189453 322.273895 89593.023438 339.300873 27471.619141 340.200562 6829.879883 340.284424 1095401.0 353.13266 4615.720215 354.299896 15622.620117 357.311859 28992.029297 370.141724 3918.040039 381.310699 68676.28125 399.320038 45212.808594 399.363586 5713.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016291174 PEPMASS=456.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hexadecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C25H49N3O4/c1-23(29)27-20-14-15-21-28(22-16-19-26)24(30)17-12-10-8-6-4-2-3-5-7-9-11-13-18-25(31)32/h2-22,26H2,1H3,(H,27,29)(H,31,32) INCHIAUX=ALXFWURVMISDBS-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291174 SCANS=10013 50.175541 1673.680054 50.70612 2117.129883 50.70858 26680.689453 52.55275 1580.859985 55.055 3869.679932 57.070671 3433.52002 58.065689 7933.279785 67.054863 3399.23999 69.070717 3776.800049 72.045273 2848.01001 72.081306 5249.75 72.561363 1650.650024 79.054619 2575.340088 81.070236 5814.910156 83.085876 7871.839844 84.081192 7950.790039 85.101463 2395.77002 86.096741 7686.700195 86.101318 1848.550049 88.230614 1772.560059 92.333122 1968.439941 92.551407 9419.94043 93.070358 2698.47998 95.086189 9378.299805 97.065163 4011.110107 97.101509 8322.530273 100.076187 14808.129883 100.127182 1795.900024 103.123337 2327.040039 107.085922 9401.519531 109.101334 7326.220215 111.080803 3324.699951 111.116882 1934.77002 112.112556 13287.070312 114.084396 2927.129883 114.091713 32910.320312 121.101051 7968.310059 123.117172 6219.049805 125.096313 5661.330078 129.102386 99239.8125 129.109787 1571.969971 129.112137 3363.439941 131.11795 2968.129883 133.101135 2330.919922 135.116837 11637.839844 139.111328 4996.319824 143.107071 1942.670044 143.117508 2499.199951 149.132217 7397.879883 153.127426 3418.350098 159.117294 2445.100098 163.147919 5900.259766 166.159485 3703.300049 167.142792 3243.310059 171.136063 3159.629883 171.149216 24898.630859 171.564636 2408.280029 174.159561 5644.02002 180.175949 1963.359985 188.175491 11658.55957 205.195694 6693.490234 212.175629 6603.459961 213.163406 3054.52002 215.179535 1962.699951 223.204071 2825.800049 224.283981 1922.199951 230.186676 6382.330078 233.191986 2600.76001 268.225128 2575.439941 279.85733 2249.610107 282.242432 3560.860107 287.223206 10762.639648 308.258698 27819.460938 310.272736 11247.269531 322.274628 3847.459961 325.284119 5970.939941 326.190002 3367.330078 326.268799 483496.46875 340.242126 2872.870117 340.283997 94314.71875 367.262573 3707.310059 385.274414 9471.120117 385.341492 61674.410156 397.305878 6337.450195 438.370026 18374.339844 439.353394 13368.009766 456.379333 494626.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016291177 PEPMASS=484.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Octadecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C27H53N3O4/c1-25(31)29-23-17-16-21-28-22-18-24-30-26(32)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-27(33)34/h28H,2-24H2,1H3,(H,29,31)(H,30,32)(H,33,34) INCHIAUX=HEGRPUMOJMPWIQ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291177 SCANS=10014 51.821899 3149.360107 52.41581 1648.98999 53.820419 4857.640137 53.823139 87658.453125 55.010201 1801.939941 55.054871 10263.530273 57.07085 15000.570312 58.066051 17482.5 66.389313 2148.879883 67.054764 7666.439941 69.070732 25773.529297 71.086327 13469.629883 72.0448 8792.450195 72.081581 18799.439453 79.054703 5627.959961 81.070602 27891.679688 83.049553 3095.969971 83.086273 25551.5 84.08152 23159.029297 85.101448 10474.990234 88.243317 2087.77002 88.57296 4155.089844 91.683502 2173.530029 92.07589 2098.699951 92.550957 18764.220703 93.07048 16314.349609 95.086067 38869.960938 97.065262 14368.360352 97.096367 2462.72998 97.1017 27095.410156 97.631889 2289.209961 99.091621 2314.800049 100.07634 14076.769531 101.059807 4643.02002 107.085892 17367.099609 109.101677 24276.679688 110.09642 3626.649902 111.080467 8289.219727 111.116898 8016.410156 112.105553 3076.51001 112.11245 45197.628906 114.091713 122911.59375 114.099907 4602.370117 115.075562 3053.120117 121.100952 31448.109375 123.11673 10332.269531 125.096329 16451.720703 125.954918 2160.870117 129.091446 2317.080078 129.102142 6570.089844 131.117569 8763.709961 135.11702 31116.210938 137.132263 3305.280029 139.111435 9254.110352 143.107361 2795.129883 143.117508 9973.790039 147.116623 3391.949951 149.132614 20645.189453 151.147018 3520.409912 152.143402 5992.52002 153.126877 8663.150391 157.133377 7291.709961 161.132889 4578.350098 163.14827 14386.219727 166.159058 3977.800049 166.307861 2620.25 167.142654 5591.299805 170.165359 5218.870117 171.149246 70458.0625 177.163544 9545.620117 180.174393 5236.5 181.158005 2742.790039 183.121231 3085.73999 188.17569 39864.410156 194.189651 4765.970215 195.173416 2980.429932 233.226547 19568.900391 244.566223 2779.060059 251.237335 10783.179688 261.221497 2495.350098 279.231293 10910.780273 296.25647 5883.470215 297.236664 2432.659912 307.257965 2728.540039 315.252258 22407.560547 335.307129 4062.909912 336.289429 86614.078125 353.317505 14096.169922 354.209595 10840.980469 354.227386 8676.280273 354.30011 1588134.625 354.372314 7630.339844 354.391144 12748.540039 381.83905 2655.389893 390.799438 2738.399902 425.375031 15505.580078 466.335571 2434.48999 466.40097 57027.511719 467.384338 47864.691406 484.410797 1538697.5 484.55423 10350.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016291178 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pimelic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCC(=O)O INCHI=InChI=1S/C14H26N2O4/c1-12(17)16(11-7-3-6-10-15)13(18)8-4-2-5-9-14(19)20/h2-11,15H2,1H3,(H,19,20) INCHIAUX=POANKYVLIPCLQP-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291178 SCANS=10015 52.037449 9197.889648 55.05518 21281.470703 60.045269 100693.78125 67.055107 14782.089844 69.070679 436123.375 69.074516 16996.050781 69.353249 10012.139648 72.041252 22998.199219 72.045174 390710.875 72.049149 25183.310547 72.081627 71584.546875 73.065598 30985.099609 79.054947 77217.617188 81.034103 14151.830078 81.070374 19999.630859 83.086227 53001.289062 83.290543 12113.370117 84.081429 26816.890625 86.097054 1658251.625 86.101013 32639.890625 86.719353 11076.919922 92.550346 33499.890625 92.555267 13780.030273 94.001732 11681.0 97.065178 66603.171875 100.112396 15225.900391 111.080704 20859.119141 114.083397 16778.640625 114.09169 887021.6875 114.099991 23447.519531 115.075493 21781.189453 123.091888 22248.800781 124.075996 20021.980469 125.059776 59267.96875 125.369766 11647.030273 128.087494 33793.789062 128.107147 6436593.0 128.122345 40130.808594 128.126312 29228.689453 131.117905 168819.296875 141.066025 13958.290039 142.086319 41497.660156 142.122742 38186.480469 143.070404 239119.1875 145.13356 1099984.0 145.1427 14147.009766 152.514313 11587.650391 154.086456 20266.439453 157.086578 16872.240234 161.081055 29743.259766 164.143723 16359.730469 175.097214 19042.589844 182.099686 18916.849609 182.153458 80957.476562 201.242096 12654.450195 203.128433 20645.869141 209.164337 28323.839844 210.128723 16486.160156 210.148743 521118.625 210.163956 11581.629883 224.163605 23419.710938 225.195892 23971.660156 227.175491 62347.128906 228.159378 916157.5 241.11853 28692.199219 241.191254 28388.550781 242.120743 74785.34375 242.17485 262635.71875 245.18541 72170.40625 262.68808 11890.480469 269.155426 21128.390625 269.185791 1159648.5 287.195496 276827.4375 287.231934 123422.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016291180 PEPMASS=245.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glutaric acid_N-Acetylputrescine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCC(=O)O INCHI=InChI=1S/C11H20N2O4/c1-9(14)13(8-3-2-7-12)10(15)5-4-6-11(16)17/h2-8,12H2,1H3,(H,16,17) INCHIAUX=KLURPGSLURLTQF-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291180 SCANS=10016 51.267078 1125.130005 55.055168 7830.350098 57.070702 2448.929932 58.06604 2624.72998 60.04533 11473.040039 67.054893 1862.140015 69.070709 2650.129883 70.065804 1783.329956 70.837936 1455.23999 72.045212 47302.089844 72.07737 1552.469971 72.081573 72746.84375 72.085701 2395.090088 75.399117 1277.180054 79.055252 2025.319946 81.07058 8914.349609 82.549988 1499.300049 83.082077 1543.97998 83.086143 8654.209961 84.081367 2480.530029 86.060638 8049.569824 86.097054 3797.620117 87.039551 2982.48999 87.044724 48241.929688 92.549454 3282.070068 93.070503 3723.810059 95.086281 7850.640137 95.703873 1557.400024 97.065163 5736.959961 97.101768 8958.379883 98.060448 11272.5 100.075813 1412.300049 107.085777 8230.94043 109.101837 2703.600098 111.080833 4739.669922 113.035004 5803.609863 113.10775 2136.040039 114.055557 17704.910156 114.075142 7445.839844 114.078453 5671.509766 114.091721 1025574.8125 114.104973 5245.029785 114.108292 6904.990234 114.113037 2909.830078 115.039368 19487.869141 115.075607 1776.069946 121.101791 8556.089844 123.091972 23344.580078 125.096336 3672.719971 126.055008 15930.080078 127.086517 1761.880005 129.102356 3507.820068 131.085892 4628.509766 131.118057 78393.601562 133.049683 4153.720215 135.117477 2030.689941 139.112244 2290.449951 139.147995 1780.869995 140.106934 7986.069824 140.155991 1578.199951 143.070557 2194.889893 144.065796 5704.27002 163.148056 31071.160156 167.118271 13412.429688 168.101898 101443.492188 168.116547 3717.399902 173.132431 8695.519531 178.552109 1600.890015 181.158676 11319.490234 182.117279 2216.23999 182.136398 3630.120117 185.128555 141236.21875 186.112411 24118.789062 186.128586 2444.159912 191.143173 2440.179932 195.430756 1678.530029 199.144501 5324.799805 200.09201 2253.090088 200.127686 16891.160156 203.138809 8686.709961 209.12854 1869.180054 209.154343 2910.790039 227.138931 328741.65625 227.185333 3869.679932 245.149323 38722.21875 245.17572 11889.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016291182 PEPMASS=267.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glutaric acid_N-Acetylputrescine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCC(=O)O INCHI=InChI=1S/C11H20N2O4/c1-9(14)13(8-3-2-7-12)10(15)5-4-6-11(16)17/h2-8,12H2,1H3,(H,16,17) INCHIAUX=KLURPGSLURLTQF-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291182 SCANS=10017 52.896721 1257.530029 54.601311 1363.98999 56.050419 28393.789062 58.065891 5261.160156 62.019119 1556.069946 68.609787 1542.839966 70.065849 3397.610107 71.069122 2175.340088 71.48616 1610.75 72.077881 3115.139893 72.081581 43414.539062 74.056664 2224.070068 74.060837 74452.0625 84.081367 5633.169922 86.096779 3322.110107 87.114967 2018.77002 91.054871 6695.589844 92.550774 2887.639893 93.070343 3901.52002 98.097008 48931.609375 100.075981 6662.640137 101.079483 2969.889893 103.054466 1550.890015 105.070129 3523.129883 106.065697 1930.170044 107.049461 8835.639648 115.054031 1458.040039 116.107368 82841.507812 117.070282 7690.439941 117.511864 1487.22998 119.049568 11317.280273 121.06498 14777.099609 122.060127 3659.120117 123.092003 11265.860352 124.0952 2127.919922 129.102203 5764.069824 130.10582 5507.410156 131.048691 2624.209961 133.06488 57836.75 134.06015 5590.72998 145.06485 236614.640625 147.044434 10439.530273 147.080795 3316.050049 152.071152 7728.629883 152.082062 1850.709961 153.099869 314207.25 154.08667 2044.449951 159.032516 1889.910034 161.059433 3596.219971 162.067444 3092.310059 162.0914 34414.601562 163.075272 5242.919922 164.070801 19068.539062 171.113022 5035.220215 172.116196 14825.150391 173.059494 24957.609375 178.086273 54897.511719 179.075897 6165.870117 179.11792 20001.640625 180.079224 9333.610352 180.101913 31571.070312 182.080795 14871.519531 185.012405 1923.0 190.086304 198403.59375 196.116241 9750.259766 203.023117 6787.759766 204.138351 4810.850098 207.11322 3424.139893 208.077393 3202.48999 208.096909 58299.679688 208.654297 2241.350098 221.033508 4771.009766 222.129501 2098.550049 225.105576 1515.949951 225.123322 98062.40625 232.132645 2459.47998 249.123032 3292.570068 249.158951 10471.759766 250.143768 4961.990234 267.109863 10827.700195 267.13208 417501.46875 267.170502 814126.875 267.228912 4126.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016291183 PEPMASS=330.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pimelic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CCCCCC(=O)O INCHI=InChI=1S/C16H31N3O4/c1-14(20)18-11-5-6-12-19(13-7-10-17)15(21)8-3-2-4-9-16(22)23/h2-13,17H2,1H3,(H,18,20)(H,22,23) INCHIAUX=XOGYIHSLBQXAJN-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291183 SCANS=10018 51.320148 1457.959961 51.324902 1516.199951 58.065769 6422.450195 62.414398 1433.869995 69.070808 11772.110352 69.073853 2456.929932 69.859413 1423.26001 70.736488 1546.560059 72.045013 2308.419922 72.081497 3099.110107 73.065552 1949.030029 79.054787 3571.780029 81.070312 3350.98999 83.086014 4916.189941 84.044907 2230.590088 84.081322 7869.069824 86.060707 8607.509766 86.096916 5217.930176 92.551399 3386.840088 96.080994 6268.740234 97.06546 9098.179688 99.080917 3439.149902 100.076157 16779.880859 102.6194 1539.959961 110.096848 4258.560059 111.080544 2301.719971 112.076157 3379.939941 112.112343 5432.799805 114.084412 2278.370117 114.091743 28241.859375 115.0755 6073.450195 123.091713 3417.899902 124.075882 3987.98999 125.059723 12686.5 129.102356 89066.921875 129.112228 2558.48999 129.11676 1803.52002 139.086716 3017.050049 140.07048 2021.449951 142.086334 5818.209961 143.070389 69487.078125 143.117874 5200.879883 145.097412 7559.120117 154.086166 5178.310059 154.122498 5060.930176 155.082001 3600.310059 156.101852 2681.01001 157.086014 3656.219971 157.097366 22751.640625 161.080933 31773.210938 161.132141 6599.629883 171.149033 11771.69043 171.398071 1737.640015 172.095795 2227.899902 175.096222 6988.620117 182.117676 43767.929688 184.133087 5982.560059 186.112396 1699.01001 187.14473 2049.790039 188.175522 5732.319824 196.133179 5021.259766 199.144791 4277.859863 200.128067 357784.9375 202.155212 4445.629883 214.143661 64734.378906 259.201202 39697.25 271.199707 2838.870117 288.677246 1709.530029 312.227722 17762.169922 313.212585 11961.580078 330.238464 288131.375 END IONS BEGIN IONS TITLE=CCMSLIB00016291185 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pimelic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CCCCCC(=O)O INCHI=InChI=1S/C16H31N3O4/c1-14(20)18-11-5-6-12-19(13-7-10-17)15(21)8-3-2-4-9-16(22)23/h2-13,17H2,1H3,(H,18,20)(H,22,23) INCHIAUX=XOGYIHSLBQXAJN-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291185 SCANS=10019 53.535179 3973.530029 55.01894 2529.280029 55.055241 10062.040039 56.01403 5001.339844 58.063389 4466.22998 58.06604 69929.632812 65.550797 2549.860107 67.054916 4072.419922 69.070709 26946.230469 71.545067 2880.530029 72.045067 6272.0 77.21434 3464.169922 79.45137 3176.48999 81.07058 3558.699951 83.086197 93640.703125 84.044922 5956.589844 84.081543 46672.109375 85.085052 3003.469971 86.089233 3041.620117 86.097076 136602.9375 86.101089 2462.47998 87.080902 5200.060059 87.100349 6320.759766 88.133057 2969.709961 91.054298 3499.780029 92.551376 13542.0 93.070717 6519.790039 95.086113 7702.850098 96.081131 8424.469727 97.065231 5784.620117 97.668777 3049.23999 100.076218 9889.370117 103.123589 23441.699219 110.09684 38274.5 111.074738 2300.159912 111.080811 110796.84375 111.088593 4942.740234 114.091339 3310.199951 115.086891 6897.279785 121.065308 3412.25 123.091957 7459.890137 125.059837 8107.939941 128.107056 3623.610107 129.082184 11329.589844 129.086044 5036.47998 129.094925 42026.5 129.102386 1834806.5 129.122147 13105.459961 130.106049 2833.179932 138.091599 14937.919922 139.075592 40624.628906 142.0867 16153.349609 142.122314 5834.870117 143.070419 50808.171875 143.117935 3857.48999 154.122131 4111.109863 156.101944 72025.882812 156.138184 7451.069824 156.149734 11823.120117 157.08606 77159.09375 157.153 3211.179932 161.132828 7153.779785 168.102234 10209.530273 168.137604 3785.320068 170.117386 53484.441406 174.16008 67517.398438 175.08075 4300.560059 175.096542 228982.3125 175.112091 3680.850098 182.117401 21904.800781 184.108932 3721.419922 184.13327 192895.9375 186.11351 4873.830078 193.164703 2904.709961 196.114731 5260.089844 196.13327 186832.359375 196.15184 5311.97998 200.127747 6486.470215 200.985809 4171.740234 202.143692 66355.40625 202.16214 4918.560059 214.100739 12399.679688 214.111008 10857.950195 214.143677 1852472.375 214.185959 12663.94043 228.159592 7448.939941 259.201538 1110357.625 285.180847 41937.210938 285.217224 10492.959961 312.19339 2946.340088 325.935486 3484.129883 330.238434 239344.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016291186 PEPMASS=427.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Octadecanedioic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C24H46N2O4/c1-22(27)25-20-16-17-21-26-23(28)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-24(29)30/h2-21H2,1H3,(H,25,27)(H,26,28)(H,29,30) INCHIAUX=VKFQGMXDNHMLRP-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291186 SCANS=10020 53.0224 2463.110107 55.055149 7875.399902 55.378441 3109.139893 57.070709 9246.530273 60.045422 20530.939453 67.055061 14923.379883 69.07074 117731.5 69.074516 6185.649902 70.065964 11205.349609 71.086327 8562.469727 72.045151 80850.039062 72.081612 50287.589844 79.055054 6726.850098 81.070557 29352.269531 83.086166 18822.769531 84.081451 17149.439453 85.101883 5209.200195 86.097099 579807.6875 92.55217 41681.460938 93.070473 16110.379883 95.086143 27391.699219 97.065224 8307.540039 97.101822 17626.650391 103.123428 10141.25 107.086052 14225.230469 109.101631 17851.310547 111.080833 6913.279785 111.117416 4623.779785 113.107948 4742.140137 114.091713 431192.96875 115.074921 3529.919922 118.436737 3377.72998 119.086082 4551.370117 121.101768 17486.330078 123.117203 8503.950195 124.112747 4975.669922 125.09568 5178.560059 128.087738 9395.620117 128.107178 1333758.375 129.102554 8092.279785 131.117981 134450.90625 131.127884 6682.169922 135.116776 20066.789062 137.132675 5095.839844 138.128281 6103.819824 139.111908 8357.049805 145.133621 701924.25 146.117859 5731.560059 149.132767 11332.620117 152.143326 10821.700195 163.147888 6748.149902 166.159241 13266.969727 180.174561 15580.549805 194.190933 9732.839844 214.247467 4203.069824 219.211761 4957.069824 236.237244 15275.099609 246.22171 4463.709961 264.233063 5622.569824 282.24295 94362.507812 289.109833 7851.75 296.258606 7918.850098 301.236145 9268.669922 322.310669 8545.780273 333.278473 4143.540039 349.321198 21874.359375 350.305176 289000.21875 364.319397 4921.370117 367.331238 40728.578125 368.315765 622180.1875 381.15799 4027.149902 382.331635 196345.15625 382.381958 6765.459961 385.342041 36224.949219 409.342316 145524.171875 409.396362 8103.549805 427.346405 33138.769531 427.397919 113042.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016291188 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Suberic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCCCCC(=O)O INCHI=InChI=1S/C14H26N2O4/c1-12(17)16(11-7-6-10-15)13(18)8-4-2-3-5-9-14(19)20/h2-11,15H2,1H3,(H,19,20) INCHIAUX=JIENQWZLTNXWMB-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291188 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291188 SCANS=10021 52.037449 9197.889648 55.05518 21281.470703 60.045269 100693.78125 67.055107 14782.089844 69.070679 436123.375 69.074516 16996.050781 69.353249 10012.139648 72.041252 22998.199219 72.045174 390710.875 72.049149 25183.310547 72.081627 71584.546875 73.065598 30985.099609 79.054947 77217.617188 81.034103 14151.830078 81.070374 19999.630859 83.086227 53001.289062 83.290543 12113.370117 84.081429 26816.890625 86.097054 1658251.625 86.101013 32639.890625 86.719353 11076.919922 92.550346 33499.890625 92.555267 13780.030273 94.001732 11681.0 97.065178 66603.171875 100.112396 15225.900391 111.080704 20859.119141 114.083397 16778.640625 114.09169 887021.6875 114.099991 23447.519531 115.075493 21781.189453 123.091888 22248.800781 124.075996 20021.980469 125.059776 59267.96875 125.369766 11647.030273 128.087494 33793.789062 128.107147 6436593.0 128.122345 40130.808594 128.126312 29228.689453 131.117905 168819.296875 141.066025 13958.290039 142.086319 41497.660156 142.122742 38186.480469 143.070404 239119.1875 145.13356 1099984.0 145.1427 14147.009766 152.514313 11587.650391 154.086456 20266.439453 157.086578 16872.240234 161.081055 29743.259766 164.143723 16359.730469 175.097214 19042.589844 182.099686 18916.849609 182.153458 80957.476562 201.242096 12654.450195 203.128433 20645.869141 209.164337 28323.839844 210.128723 16486.160156 210.148743 521118.625 210.163956 11581.629883 224.163605 23419.710938 225.195892 23971.660156 227.175491 62347.128906 228.159378 916157.5 241.11853 28692.199219 241.191254 28388.550781 242.120743 74785.34375 242.17485 262635.71875 245.18541 72170.40625 262.68808 11890.480469 269.155426 21128.390625 269.185791 1159648.5 287.195496 276827.4375 287.231934 123422.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016291190 PEPMASS=428.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tetradecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C23H45N3O4/c1-21(27)25-19-13-12-17-24-18-14-20-26-22(28)15-10-8-6-4-2-3-5-7-9-11-16-23(29)30/h24H,2-20H2,1H3,(H,25,27)(H,26,28)(H,29,30) INCHIAUX=NIPHWTDNMGFWLD-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291190 SCANS=10022 55.055199 4767.5 57.070728 4248.720215 57.82996 1553.359985 58.06599 11216.320312 59.770142 1540.959961 60.081638 2256.629883 67.054939 6489.379883 69.070686 16401.140625 71.086273 6326.319824 73.065453 2598.22998 79.055107 4771.819824 81.070557 14150.889648 83.049828 3870.449951 83.086021 12967.150391 86.09697 2362.97998 92.551773 8172.120117 93.070473 10416.990234 95.086098 26845.169922 97.065247 11627.94043 97.101646 21279.25 101.059914 2395.219971 107.085922 14211.69043 109.101677 11168.330078 111.080978 10041.900391 111.091911 3101.129883 111.117149 6346.939941 115.075508 4803.640137 121.101517 24161.890625 123.117073 3524.76001 123.613579 1993.51001 124.111473 2525.570068 125.096291 12057.849609 129.102356 265306.84375 131.085968 2982.790039 135.116516 16156.379883 137.132263 3074.76001 138.127869 4065.560059 139.111511 11705.580078 143.118088 4133.490234 145.101303 3743.47998 149.132828 3572.51001 152.143188 3715.129883 153.127625 5679.189941 157.121231 1776.199951 170.165268 11269.900391 177.163788 34332.070312 187.14798 9922.860352 194.190826 10931.900391 195.174454 16497.789062 205.158829 2238.649902 223.168701 3316.639893 240.195297 13818.0 259.190308 40673.578125 280.196106 2428.360107 280.227112 65252.308594 298.167786 9996.480469 298.181488 9169.040039 298.237488 1575282.0 298.293427 7786.109863 298.307861 12318.070312 298.347748 3270.790039 304.104187 2255.810059 357.310852 209757.375 357.357849 3602.810059 369.227478 4634.620117 369.274536 134706.296875 428.348816 23378.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016291192 PEPMASS=428.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tetradecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C23H45N3O4/c1-21(27)25-19-13-12-17-24-18-14-20-26-22(28)15-10-8-6-4-2-3-5-7-9-11-16-23(29)30/h24H,2-20H2,1H3,(H,25,27)(H,26,28)(H,29,30) INCHIAUX=NIPHWTDNMGFWLD-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291192 SCANS=10023 55.054981 5027.629883 57.070591 5576.870117 57.616058 1699.199951 58.066029 14007.070312 59.144459 1782.98999 65.800728 1741.790039 67.054787 4840.799805 69.070686 18364.460938 71.049469 2891.719971 71.086166 7278.990234 72.045036 5212.060059 72.081512 13258.519531 74.557953 2252.830078 76.076187 3055.27002 79.054741 5172.5 81.07061 20476.970703 83.049294 2320.780029 83.086143 22761.820312 84.081467 13933.570312 85.065323 2223.860107 85.076187 2840.780029 86.096703 2773.469971 89.531799 2190.969971 91.995644 2316.610107 92.548843 6035.330078 92.554832 3308.719971 93.070663 10499.360352 95.080513 2400.01001 95.08606 33047.179688 97.065193 13323.410156 97.101799 24675.259766 97.714844 2160.52002 99.080803 2740.310059 100.076202 19431.550781 101.059731 3112.350098 102.627563 2274.76001 107.085442 21097.730469 109.101517 15588.650391 110.096642 2598.620117 111.080513 11355.480469 111.116852 9451.19043 112.076576 2838.02002 112.112556 23984.25 114.091713 93091.742188 115.075607 3212.159912 121.101402 35607.730469 123.080269 2369.689941 123.11734 3936.649902 124.112328 3592.090088 125.096184 13714.780273 129.092072 2826.5 129.102127 7773.930176 131.085251 2354.830078 131.11763 5664.589844 135.116959 21067.869141 138.127182 6093.299805 139.112015 15405.419922 143.107086 2513.080078 143.117691 9491.330078 145.101196 4107.25 149.132202 3929.189941 153.126801 8057.430176 157.133484 5424.850098 169.097229 4796.089844 171.149246 44097.71875 177.163696 42005.820312 187.147552 12303.139648 188.175873 23942.289062 194.190002 10830.459961 195.174118 24089.240234 198.16037 6036.52002 199.143982 10970.009766 205.159119 4772.669922 212.139114 2602.800049 212.174957 4417.080078 213.158508 2703.409912 223.16954 3853.120117 226.549759 2086.540039 230.186356 7012.830078 240.195709 11191.009766 241.180313 3384.300049 252.195389 3430.179932 252.573303 2357.23999 259.190216 48760.410156 270.205505 11298.719727 279.24234 3552.26001 280.227081 79106.09375 280.25061 2019.530029 297.253906 14379.459961 298.167786 9787.0 298.237488 1236264.0 298.293335 6286.560059 298.307861 8894.450195 326.268341 4820.799805 350.319397 2537.540039 369.273041 8901.280273 369.31485 12634.400391 400.317902 4061.800049 410.291321 3689.159912 410.337921 41662.269531 411.321228 38646.671875 428.348145 1191362.125 END IONS BEGIN IONS TITLE=CCMSLIB00016291194 PEPMASS=245.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glutaric acid_N-Acetylputrescine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCC(=O)O INCHI=InChI=1S/C11H20N2O4/c1-9(14)12-7-2-3-8-13-10(15)5-4-6-11(16)17/h2-8H2,1H3,(H,12,14)(H,13,15)(H,16,17) INCHIAUX=PSADVDKHVFDJHS-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291194 SCANS=10024 51.267078 1125.130005 55.055168 7830.350098 57.070702 2448.929932 58.06604 2624.72998 60.04533 11473.040039 67.054893 1862.140015 69.070709 2650.129883 70.065804 1783.329956 70.837936 1455.23999 72.045212 47302.089844 72.07737 1552.469971 72.081573 72746.84375 72.085701 2395.090088 75.399117 1277.180054 79.055252 2025.319946 81.07058 8914.349609 82.549988 1499.300049 83.082077 1543.97998 83.086143 8654.209961 84.081367 2480.530029 86.060638 8049.569824 86.097054 3797.620117 87.039551 2982.48999 87.044724 48241.929688 92.549454 3282.070068 93.070503 3723.810059 95.086281 7850.640137 95.703873 1557.400024 97.065163 5736.959961 97.101768 8958.379883 98.060448 11272.5 100.075813 1412.300049 107.085777 8230.94043 109.101837 2703.600098 111.080833 4739.669922 113.035004 5803.609863 113.10775 2136.040039 114.055557 17704.910156 114.075142 7445.839844 114.078453 5671.509766 114.091721 1025574.8125 114.104973 5245.029785 114.108292 6904.990234 114.113037 2909.830078 115.039368 19487.869141 115.075607 1776.069946 121.101791 8556.089844 123.091972 23344.580078 125.096336 3672.719971 126.055008 15930.080078 127.086517 1761.880005 129.102356 3507.820068 131.085892 4628.509766 131.118057 78393.601562 133.049683 4153.720215 135.117477 2030.689941 139.112244 2290.449951 139.147995 1780.869995 140.106934 7986.069824 140.155991 1578.199951 143.070557 2194.889893 144.065796 5704.27002 163.148056 31071.160156 167.118271 13412.429688 168.101898 101443.492188 168.116547 3717.399902 173.132431 8695.519531 178.552109 1600.890015 181.158676 11319.490234 182.117279 2216.23999 182.136398 3630.120117 185.128555 141236.21875 186.112411 24118.789062 186.128586 2444.159912 191.143173 2440.179932 195.430756 1678.530029 199.144501 5324.799805 200.09201 2253.090088 200.127686 16891.160156 203.138809 8686.709961 209.12854 1869.180054 209.154343 2910.790039 227.138931 328741.65625 227.185333 3869.679932 245.149323 38722.21875 245.17572 11889.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016291196 PEPMASS=267.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glutaric acid_N-Acetylputrescine (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCC(=O)O INCHI=InChI=1S/C11H20N2O4/c1-9(14)12-7-2-3-8-13-10(15)5-4-6-11(16)17/h2-8H2,1H3,(H,12,14)(H,13,15)(H,16,17) INCHIAUX=PSADVDKHVFDJHS-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291196 SCANS=10025 52.896721 1257.530029 54.601311 1363.98999 56.050419 28393.789062 58.065891 5261.160156 62.019119 1556.069946 68.609787 1542.839966 70.065849 3397.610107 71.069122 2175.340088 71.48616 1610.75 72.077881 3115.139893 72.081581 43414.539062 74.056664 2224.070068 74.060837 74452.0625 84.081367 5633.169922 86.096779 3322.110107 87.114967 2018.77002 91.054871 6695.589844 92.550774 2887.639893 93.070343 3901.52002 98.097008 48931.609375 100.075981 6662.640137 101.079483 2969.889893 103.054466 1550.890015 105.070129 3523.129883 106.065697 1930.170044 107.049461 8835.639648 115.054031 1458.040039 116.107368 82841.507812 117.070282 7690.439941 117.511864 1487.22998 119.049568 11317.280273 121.06498 14777.099609 122.060127 3659.120117 123.092003 11265.860352 124.0952 2127.919922 129.102203 5764.069824 130.10582 5507.410156 131.048691 2624.209961 133.06488 57836.75 134.06015 5590.72998 145.06485 236614.640625 147.044434 10439.530273 147.080795 3316.050049 152.071152 7728.629883 152.082062 1850.709961 153.099869 314207.25 154.08667 2044.449951 159.032516 1889.910034 161.059433 3596.219971 162.067444 3092.310059 162.0914 34414.601562 163.075272 5242.919922 164.070801 19068.539062 171.113022 5035.220215 172.116196 14825.150391 173.059494 24957.609375 178.086273 54897.511719 179.075897 6165.870117 179.11792 20001.640625 180.079224 9333.610352 180.101913 31571.070312 182.080795 14871.519531 185.012405 1923.0 190.086304 198403.59375 196.116241 9750.259766 203.023117 6787.759766 204.138351 4810.850098 207.11322 3424.139893 208.077393 3202.48999 208.096909 58299.679688 208.654297 2241.350098 221.033508 4771.009766 222.129501 2098.550049 225.105576 1515.949951 225.123322 98062.40625 232.132645 2459.47998 249.123032 3292.570068 249.158951 10471.759766 250.143768 4961.990234 267.109863 10827.700195 267.13208 417501.46875 267.170502 814126.875 267.228912 4126.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016291198 PEPMASS=414.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCNCCCN)C(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C22H43N3O4/c1-20(26)25(19-12-11-17-24-18-13-16-23)21(27)14-9-7-5-3-2-4-6-8-10-15-22(28)29/h24H,2-19,23H2,1H3,(H,28,29) INCHIAUX=BHHIRHQRKQCZHU-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291198 SCANS=10026 52.377998 1558.410034 55.055149 9670.44043 57.070641 3698.72998 58.066021 15609.790039 58.576561 1868.25 60.693821 1703.48999 66.985336 2168.080078 67.05471 7694.870117 69.07074 14290.75 71.049538 2539.939941 71.053658 2431.070068 71.086197 3540.820068 72.04483 5952.890137 72.081573 13178.049805 76.076172 2728.780029 79.054573 5954.779785 81.070534 22478.650391 83.086243 32362.099609 84.081429 14209.480469 84.197098 2020.060059 85.101479 3037.620117 86.096733 4236.689941 92.549927 7806.470215 93.070541 15001.410156 95.086067 29036.75 97.065323 16315.25 97.096428 2113.47998 97.101723 26282.039062 99.092278 3715.780029 100.07618 23248.230469 101.059914 2852.629883 107.086021 27520.980469 109.101158 8939.849609 110.096451 2267.570068 111.08075 16212.080078 112.075768 2323.070068 112.112442 25104.519531 113.107132 1748.969971 114.091698 95440.757812 115.075432 5020.959961 117.069939 2226.080078 121.10144 33103.230469 123.116798 4709.310059 124.112053 3052.540039 125.096382 13577.530273 129.09227 4330.990234 129.102371 33385.5 129.138733 3066.169922 131.085968 10576.400391 131.117569 8913.879883 135.116455 8587.900391 136.478668 2273.290039 137.13208 3141.360107 139.111435 8513.0 139.148666 2234.060059 143.107513 3123.419922 143.117676 11007.209961 147.117004 2982.850098 149.132355 5855.25 157.133392 6163.990234 163.147995 71643.84375 169.097305 3170.0 170.164948 6245.319824 171.134567 3281.629883 171.14917 58702.671875 173.132599 27090.619141 174.159775 2632.209961 180.174805 15903.089844 181.158875 26991.970703 188.175949 25158.820312 191.142303 3727.25 198.160645 6439.859863 199.143906 6403.350098 209.152954 7454.430176 212.174988 4401.52002 226.180344 10139.610352 226.679901 2170.570068 227.164551 4176.390137 230.186035 8043.75 238.180008 5443.220215 245.155426 1693.51001 245.174484 62699.988281 254.672562 2365.679932 256.190308 10070.69043 266.211304 83407.773438 283.238434 13891.639648 284.221832 1283884.5 284.287201 9745.849609 298.234192 20791.820312 343.290649 16882.449219 355.258789 11526.05957 355.296387 9294.299805 386.300201 5453.27002 396.322266 49213.550781 397.306213 38390.550781 414.218262 6679.470215 414.332581 1140399.125 414.420807 5747.310059 414.447998 7007.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016291201 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Suberic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCCC(=O)O INCHI=InChI=1S/C14H26N2O4/c1-12(17)15-10-6-7-11-16-13(18)8-4-2-3-5-9-14(19)20/h2-11H2,1H3,(H,15,17)(H,16,18)(H,19,20) INCHIAUX=RTAQYKUPWPUVFN-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291201 SCANS=10027 52.037449 9197.889648 55.05518 21281.470703 60.045269 100693.78125 67.055107 14782.089844 69.070679 436123.375 69.074516 16996.050781 69.353249 10012.139648 72.041252 22998.199219 72.045174 390710.875 72.049149 25183.310547 72.081627 71584.546875 73.065598 30985.099609 79.054947 77217.617188 81.034103 14151.830078 81.070374 19999.630859 83.086227 53001.289062 83.290543 12113.370117 84.081429 26816.890625 86.097054 1658251.625 86.101013 32639.890625 86.719353 11076.919922 92.550346 33499.890625 92.555267 13780.030273 94.001732 11681.0 97.065178 66603.171875 100.112396 15225.900391 111.080704 20859.119141 114.083397 16778.640625 114.09169 887021.6875 114.099991 23447.519531 115.075493 21781.189453 123.091888 22248.800781 124.075996 20021.980469 125.059776 59267.96875 125.369766 11647.030273 128.087494 33793.789062 128.107147 6436593.0 128.122345 40130.808594 128.126312 29228.689453 131.117905 168819.296875 141.066025 13958.290039 142.086319 41497.660156 142.122742 38186.480469 143.070404 239119.1875 145.13356 1099984.0 145.1427 14147.009766 152.514313 11587.650391 154.086456 20266.439453 157.086578 16872.240234 161.081055 29743.259766 164.143723 16359.730469 175.097214 19042.589844 182.099686 18916.849609 182.153458 80957.476562 201.242096 12654.450195 203.128433 20645.869141 209.164337 28323.839844 210.128723 16486.160156 210.148743 521118.625 210.163956 11581.629883 224.163605 23419.710938 225.195892 23971.660156 227.175491 62347.128906 228.159378 916157.5 241.11853 28692.199219 241.191254 28388.550781 242.120743 74785.34375 242.17485 262635.71875 245.18541 72170.40625 262.68808 11890.480469 269.155426 21128.390625 269.185791 1159648.5 287.195496 276827.4375 287.231934 123422.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016291203 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pimelic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCC(=O)O INCHI=InChI=1S/C14H26N2O4/c1-12(17)15-10-6-3-7-11-16-13(18)8-4-2-5-9-14(19)20/h2-11H2,1H3,(H,15,17)(H,16,18)(H,19,20) INCHIAUX=ZIHJBUBBNOAIEK-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291203 SCANS=10028 52.037449 9197.889648 55.05518 21281.470703 60.045269 100693.78125 67.055107 14782.089844 69.070679 436123.375 69.074516 16996.050781 69.353249 10012.139648 72.041252 22998.199219 72.045174 390710.875 72.049149 25183.310547 72.081627 71584.546875 73.065598 30985.099609 79.054947 77217.617188 81.034103 14151.830078 81.070374 19999.630859 83.086227 53001.289062 83.290543 12113.370117 84.081429 26816.890625 86.097054 1658251.625 86.101013 32639.890625 86.719353 11076.919922 92.550346 33499.890625 92.555267 13780.030273 94.001732 11681.0 97.065178 66603.171875 100.112396 15225.900391 111.080704 20859.119141 114.083397 16778.640625 114.09169 887021.6875 114.099991 23447.519531 115.075493 21781.189453 123.091888 22248.800781 124.075996 20021.980469 125.059776 59267.96875 125.369766 11647.030273 128.087494 33793.789062 128.107147 6436593.0 128.122345 40130.808594 128.126312 29228.689453 131.117905 168819.296875 141.066025 13958.290039 142.086319 41497.660156 142.122742 38186.480469 143.070404 239119.1875 145.13356 1099984.0 145.1427 14147.009766 152.514313 11587.650391 154.086456 20266.439453 157.086578 16872.240234 161.081055 29743.259766 164.143723 16359.730469 175.097214 19042.589844 182.099686 18916.849609 182.153458 80957.476562 201.242096 12654.450195 203.128433 20645.869141 209.164337 28323.839844 210.128723 16486.160156 210.148743 521118.625 210.163956 11581.629883 224.163605 23419.710938 225.195892 23971.660156 227.175491 62347.128906 228.159378 916157.5 241.11853 28692.199219 241.191254 28388.550781 242.120743 74785.34375 242.17485 262635.71875 245.18541 72170.40625 262.68808 11890.480469 269.155426 21128.390625 269.185791 1159648.5 287.195496 276827.4375 287.231934 123422.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016291205 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C20H38N2O4/c1-18(23)21-16-12-9-13-17-22-19(24)14-10-7-5-3-2-4-6-8-11-15-20(25)26/h2-17H2,1H3,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=VRAXZLAXLQHXBI-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291205 SCANS=10029 55.055119 3584.659912 57.070759 2165.550049 60.0452 2767.080078 63.936291 1430.0 67.055077 2176.800049 69.070686 7652.600098 70.065857 1937.52002 72.045197 16513.539062 72.081573 42872.878906 81.070732 4147.080078 83.086014 3833.399902 86.097031 20181.150391 88.022041 1525.910034 92.548042 4237.129883 92.554604 5773.819824 93.070686 2478.72998 95.086014 7756.779785 97.065277 3560.649902 97.101547 5882.27002 102.14196 1534.27002 105.17556 1673.869995 107.085861 2552.600098 109.101807 3233.790039 111.081017 1948.660034 111.116867 1681.910034 113.107643 5998.850098 114.091698 352456.6875 121.101578 8762.55957 125.096443 2333.76001 126.448036 1620.5 128.107147 41722.75 129.102478 5003.200195 131.117996 116150.796875 135.117081 4459.279785 138.126114 1954.02002 139.111588 2771.98999 145.133743 22312.859375 171.151901 1923.099976 177.163773 7927.930176 187.148544 5499.240234 194.190506 7409.879883 195.174377 2767.73999 226.180008 5914.509766 240.195251 14805.790039 248.217087 2017.97998 259.190308 11579.950195 266.248199 2166.800049 293.259155 5544.660156 294.242523 31393.410156 311.269165 9754.110352 312.253082 291554.53125 326.269348 4996.950195 329.279694 6827.580078 353.280457 24670.720703 353.322601 3736.830078 371.287628 16193.450195 371.326965 3215.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016291207 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C20H38N2O4/c1-18(23)21-16-12-9-13-17-22-19(24)14-10-7-5-3-2-4-6-8-11-15-20(25)26/h2-17H2,1H3,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=VRAXZLAXLQHXBI-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291207 SCANS=10030 51.575241 8319.620117 52.29575 8448.0 55.05513 53179.808594 56.11087 13155.759766 57.07066 22111.039062 60.0453 109022.578125 63.45137 9435.780273 67.055077 46018.230469 69.070709 709484.25 69.074547 22513.910156 69.076271 13759.200195 70.065979 78585.039062 71.086357 15907.870117 72.041252 20793.970703 72.045189 409721.125 72.11956 10229.80957 79.054901 39871.730469 81.070534 99972.796875 83.086189 122876.140625 84.081497 89508.742188 85.065048 10060.879883 86.097099 3505018.75 86.10099 65288.550781 91.054733 19281.240234 92.550278 30024.859375 92.555557 16372.040039 93.070358 85579.117188 95.086052 153595.140625 97.059708 11149.700195 97.065292 49089.921875 97.101707 86951.703125 103.123573 36284.5 107.086037 117994.59375 109.101913 30675.759766 110.096642 13533.860352 111.080856 46112.269531 117.812233 9835.780273 121.101463 127965.796875 123.116913 19085.460938 124.112267 26910.550781 125.096199 36802.660156 127.123901 11803.889648 128.087234 49946.679688 128.107193 7718290.5 128.122375 42473.160156 128.126968 48060.839844 129.091232 11847.599609 131.085724 49619.660156 135.116943 48321.179688 138.127747 24814.039062 139.111801 28022.039062 145.133621 4375169.0 146.11795 21160.289062 147.116898 15046.269531 163.148178 195390.796875 173.132111 62552.011719 174.790665 11636.230469 180.174683 429632.5 181.158646 78572.023438 190.158813 27885.210938 191.143005 15291.480469 208.168518 62486.660156 209.153473 21640.640625 226.157181 20478.279297 226.18013 875576.375 227.163986 14440.099609 245.174759 103962.296875 265.215637 16505.990234 266.248047 30459.919922 276.229919 13045.570312 277.216705 60176.300781 293.258392 154585.3125 294.242706 1739642.25 311.269135 218923.828125 312.253143 2636396.25 329.280182 132364.640625 353.279633 1071962.625 371.290039 443656.0 371.336761 20409.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016291209 PEPMASS=414.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C22H43N3O4/c1-20(26)24-17-11-12-18-25(19-13-16-23)21(27)14-9-7-5-3-2-4-6-8-10-15-22(28)29/h2-19,23H2,1H3,(H,24,26)(H,28,29) INCHIAUX=SRNUUGMRCVIXOC-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291209 SCANS=10031 52.377998 1558.410034 55.055149 9670.44043 57.070641 3698.72998 58.066021 15609.790039 58.576561 1868.25 60.693821 1703.48999 66.985336 2168.080078 67.05471 7694.870117 69.07074 14290.75 71.049538 2539.939941 71.053658 2431.070068 71.086197 3540.820068 72.04483 5952.890137 72.081573 13178.049805 76.076172 2728.780029 79.054573 5954.779785 81.070534 22478.650391 83.086243 32362.099609 84.081429 14209.480469 84.197098 2020.060059 85.101479 3037.620117 86.096733 4236.689941 92.549927 7806.470215 93.070541 15001.410156 95.086067 29036.75 97.065323 16315.25 97.096428 2113.47998 97.101723 26282.039062 99.092278 3715.780029 100.07618 23248.230469 101.059914 2852.629883 107.086021 27520.980469 109.101158 8939.849609 110.096451 2267.570068 111.08075 16212.080078 112.075768 2323.070068 112.112442 25104.519531 113.107132 1748.969971 114.091698 95440.757812 115.075432 5020.959961 117.069939 2226.080078 121.10144 33103.230469 123.116798 4709.310059 124.112053 3052.540039 125.096382 13577.530273 129.09227 4330.990234 129.102371 33385.5 129.138733 3066.169922 131.085968 10576.400391 131.117569 8913.879883 135.116455 8587.900391 136.478668 2273.290039 137.13208 3141.360107 139.111435 8513.0 139.148666 2234.060059 143.107513 3123.419922 143.117676 11007.209961 147.117004 2982.850098 149.132355 5855.25 157.133392 6163.990234 163.147995 71643.84375 169.097305 3170.0 170.164948 6245.319824 171.134567 3281.629883 171.14917 58702.671875 173.132599 27090.619141 174.159775 2632.209961 180.174805 15903.089844 181.158875 26991.970703 188.175949 25158.820312 191.142303 3727.25 198.160645 6439.859863 199.143906 6403.350098 209.152954 7454.430176 212.174988 4401.52002 226.180344 10139.610352 226.679901 2170.570068 227.164551 4176.390137 230.186035 8043.75 238.180008 5443.220215 245.155426 1693.51001 245.174484 62699.988281 254.672562 2365.679932 256.190308 10070.69043 266.211304 83407.773438 283.238434 13891.639648 284.221832 1283884.5 284.287201 9745.849609 298.234192 20791.820312 343.290649 16882.449219 355.258789 11526.05957 355.296387 9294.299805 386.300201 5453.27002 396.322266 49213.550781 397.306213 38390.550781 414.218262 6679.470215 414.332581 1140399.125 414.420807 5747.310059 414.447998 7007.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016291211 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Suberic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCC(=O)O INCHI=InChI=1S/C15H28N2O4/c1-13(18)16-11-7-4-8-12-17-14(19)9-5-2-3-6-10-15(20)21/h2-12H2,1H3,(H,16,18)(H,17,19)(H,20,21) INCHIAUX=XMTKDSQEMDFFBX-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291211 SCANS=10032 55.018742 3899.429932 55.055111 26499.609375 60.045292 28446.439453 67.055237 9851.919922 68.93232 3653.600098 69.070671 132912.609375 70.065857 9258.769531 72.045158 107825.320312 79.055061 4510.819824 79.526131 4221.910156 83.086189 130078.34375 83.182762 4057.320068 84.081444 19044.519531 86.097061 778905.75 87.081284 5518.490234 87.133453 4099.540039 91.054588 5097.600098 92.55127 10209.94043 93.070427 16928.550781 93.432487 4687.140137 95.04953 5159.589844 95.085983 10735.80957 97.065514 7498.129883 100.076118 4598.609863 100.112419 4880.660156 103.123337 12046.089844 109.031593 4424.549805 110.096947 20711.009766 111.080833 69328.796875 114.09137 7462.649902 118.0532 4822.040039 121.064842 10691.040039 123.091652 46748.769531 128.087555 14994.790039 128.107147 2209544.5 128.122375 12550.599609 128.126328 11049.080078 129.091064 11535.870117 129.102249 14889.679688 138.091064 11933.25 139.075424 45886.628906 140.106644 5788.490234 142.122787 23321.890625 145.133575 707416.875 148.485062 3937.77002 154.122559 5053.609863 156.101959 90560.023438 156.149048 5691.149902 157.086136 14831.900391 162.272736 3855.290039 175.096619 44664.898438 177.078583 7168.740234 183.031647 17047.859375 183.641876 5947.939941 184.016006 68501.789062 184.03511 14697.5 185.01944 74236.9375 192.285172 4863.120117 196.169403 16897.900391 200.443512 4138.27002 206.153275 7262.709961 212.034103 10244.099609 213.037582 15003.040039 223.180237 44648.359375 224.164398 326337.5 224.187271 10372.269531 227.057999 105560.382812 228.061417 247561.234375 238.179611 7964.879883 241.190674 64246.308594 242.174805 473982.0 253.190414 4786.189941 256.190338 11535.480469 259.201965 38941.390625 265.83847 4410.25 272.951111 18485.269531 283.201477 392445.78125 300.946136 12592.419922 301.152771 33699.238281 301.211792 108245.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016291213 PEPMASS=231.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Succinic acid_N-Acetylputrescine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCC(=O)O INCHI=InChI=1S/C10H18N2O4/c1-8(13)11-6-2-3-7-12-9(14)4-5-10(15)16/h2-7H2,1H3,(H,11,13)(H,12,14)(H,15,16) INCHIAUX=JYRMBJIPRGEYKK-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291213 SCANS=10033 51.114449 1249.530029 55.018951 2684.030029 55.055191 3614.169922 58.06601 2185.72998 59.248081 1386.189941 60.045341 7847.310059 65.75219 1272.150024 67.055206 1742.790039 69.070663 4485.370117 71.768356 1341.939941 72.045227 42658.609375 72.081596 59033.929688 72.08567 1963.290039 73.029167 6438.129883 79.055099 1773.469971 81.070518 5047.359863 83.086243 5924.669922 84.081596 1769.680054 84.960342 4372.470215 86.097122 3913.209961 87.044724 1901.5 89.887672 1205.349976 90.055611 2219.76001 92.552628 4300.029785 93.070518 4794.75 95.049873 2187.639893 95.085968 2830.290039 97.065422 4056.330078 98.060493 1556.589966 100.039833 28275.349609 100.076233 38285.429688 100.0812 926.460022 101.01754 2643.679932 101.023811 24426.730469 102.970581 1899.939941 103.123177 3906.860107 107.085747 3083.070068 111.081039 3264.419922 112.039703 5807.970215 114.075104 5805.580078 114.078506 4224.580078 114.091743 798253.8125 114.108261 6049.560059 117.069656 1735.910034 120.981194 2361.860107 121.101547 1404.469971 126.092216 2499.050049 126.738533 1509.160034 129.102386 20933.810547 130.050201 3473.139893 130.065506 3252.310059 131.085388 1991.219971 131.118057 49442.429688 141.000473 3551.040039 141.101639 1688.079956 143.117859 2024.869995 144.0811 6202.290039 144.121658 2592.280029 149.132614 20693.029297 153.10257 15368.25 154.073593 2991.060059 154.086304 94235.039062 156.150192 2367.72998 158.026871 4949.509766 158.097366 2540.919922 159.117157 3332.669922 167.142944 11160.339844 168.080795 2795.360107 168.121948 3561.0 169.134003 2523.070068 170.136566 5058.959961 171.091507 2091.810059 171.112839 143117.328125 172.096786 39171.691406 176.023148 5002.600098 177.128326 2301.719971 186.01297 1925.26001 186.076065 2611.360107 186.091431 34461.320312 186.112 4015.810059 189.123596 15769.469727 195.113327 2983.149902 208.837692 1702.969971 213.123383 306010.15625 213.178787 3276.01001 214.088837 2356.320068 231.117004 964.200012 231.133835 30483.789062 231.158829 9427.540039 231.190445 1703.119995 231.218323 1804.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016291215 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Adipic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-11(16)15(10-6-2-5-9-14)12(17)7-3-4-8-13(18)19/h2-10,14H2,1H3,(H,18,19) INCHIAUX=ZGXMVBAIQCZGAQ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291215 SCANS=10034 55.05513 29726.029297 60.045319 56857.878906 69.070663 169030.234375 72.045189 275729.25 72.081612 97019.429688 79.055069 10484.209961 83.049744 39905.5 86.097069 949229.5 92.552391 37009.429688 96.897247 8924.860352 97.06501 17703.730469 97.215088 7675.459961 100.076408 45915.339844 100.112961 14373.110352 101.06015 66159.390625 101.079628 18544.679688 111.044579 71776.773438 112.076347 21103.400391 114.09169 1318251.375 123.091972 29757.410156 128.070816 15513.339844 128.081726 13329.200195 128.107162 4043289.5 129.054581 33875.878906 131.118042 153295.484375 141.188446 11039.25 142.122772 84642.726562 143.070602 47136.210938 145.133606 444698.5 158.569366 8547.200195 163.056534 9403.929688 168.138245 99477.53125 190.613571 9323.669922 196.133362 172523.953125 213.159683 40365.46875 213.17807 18386.410156 214.143753 392918.1875 214.16246 21833.810547 227.17511 92442.648438 228.158829 63289.839844 231.170135 47974.429688 231.189758 9867.769531 255.170074 1235493.75 261.665314 8879.799805 273.180267 196461.375 273.209991 17981.960938 294.025421 9310.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016291217 PEPMASS=231.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Succinic acid_N-Acetylputrescine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCC(=O)O INCHI=InChI=1S/C10H18N2O4/c1-8(13)12(7-3-2-6-11)9(14)4-5-10(15)16/h2-7,11H2,1H3,(H,15,16) INCHIAUX=FWMIPYNWMHIBMV-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291217 SCANS=10035 51.114449 1249.530029 55.018951 2684.030029 55.055191 3614.169922 58.06601 2185.72998 59.248081 1386.189941 60.045341 7847.310059 65.75219 1272.150024 67.055206 1742.790039 69.070663 4485.370117 71.768356 1341.939941 72.045227 42658.609375 72.081596 59033.929688 72.08567 1963.290039 73.029167 6438.129883 79.055099 1773.469971 81.070518 5047.359863 83.086243 5924.669922 84.081596 1769.680054 84.960342 4372.470215 86.097122 3913.209961 87.044724 1901.5 89.887672 1205.349976 90.055611 2219.76001 92.552628 4300.029785 93.070518 4794.75 95.049873 2187.639893 95.085968 2830.290039 97.065422 4056.330078 98.060493 1556.589966 100.039833 28275.349609 100.076233 38285.429688 100.0812 926.460022 101.01754 2643.679932 101.023811 24426.730469 102.970581 1899.939941 103.123177 3906.860107 107.085747 3083.070068 111.081039 3264.419922 112.039703 5807.970215 114.075104 5805.580078 114.078506 4224.580078 114.091743 798253.8125 114.108261 6049.560059 117.069656 1735.910034 120.981194 2361.860107 121.101547 1404.469971 126.092216 2499.050049 126.738533 1509.160034 129.102386 20933.810547 130.050201 3473.139893 130.065506 3252.310059 131.085388 1991.219971 131.118057 49442.429688 141.000473 3551.040039 141.101639 1688.079956 143.117859 2024.869995 144.0811 6202.290039 144.121658 2592.280029 149.132614 20693.029297 153.10257 15368.25 154.073593 2991.060059 154.086304 94235.039062 156.150192 2367.72998 158.026871 4949.509766 158.097366 2540.919922 159.117157 3332.669922 167.142944 11160.339844 168.080795 2795.360107 168.121948 3561.0 169.134003 2523.070068 170.136566 5058.959961 171.091507 2091.810059 171.112839 143117.328125 172.096786 39171.691406 176.023148 5002.600098 177.128326 2301.719971 186.01297 1925.26001 186.076065 2611.360107 186.091431 34461.320312 186.112 4015.810059 189.123596 15769.469727 195.113327 2983.149902 208.837692 1702.969971 213.123383 306010.15625 213.178787 3276.01001 214.088837 2356.320068 231.117004 964.200012 231.133835 30483.789062 231.158829 9427.540039 231.190445 1703.119995 231.218323 1804.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016291219 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pimelic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNC(=O)CCCCCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-11(16)14-9-5-6-10-15-12(17)7-3-2-4-8-13(18)19/h2-10H2,1H3,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=IQGFYJYWMMEYPW-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291219 SCANS=10036 55.05513 29726.029297 60.045319 56857.878906 69.070663 169030.234375 72.045189 275729.25 72.081612 97019.429688 79.055069 10484.209961 83.049744 39905.5 86.097069 949229.5 92.552391 37009.429688 96.897247 8924.860352 97.06501 17703.730469 97.215088 7675.459961 100.076408 45915.339844 100.112961 14373.110352 101.06015 66159.390625 101.079628 18544.679688 111.044579 71776.773438 112.076347 21103.400391 114.09169 1318251.375 123.091972 29757.410156 128.070816 15513.339844 128.081726 13329.200195 128.107162 4043289.5 129.054581 33875.878906 131.118042 153295.484375 141.188446 11039.25 142.122772 84642.726562 143.070602 47136.210938 145.133606 444698.5 158.569366 8547.200195 163.056534 9403.929688 168.138245 99477.53125 190.613571 9323.669922 196.133362 172523.953125 213.159683 40365.46875 213.17807 18386.410156 214.143753 392918.1875 214.16246 21833.810547 227.17511 92442.648438 228.158829 63289.839844 231.170135 47974.429688 231.189758 9867.769531 255.170074 1235493.75 261.665314 8879.799805 273.180267 196461.375 273.209991 17981.960938 294.025421 9310.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016291222 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tetradecanedioic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C20H38N2O4/c1-18(23)22(17-13-12-16-21)19(24)14-10-8-6-4-2-3-5-7-9-11-15-20(25)26/h2-17,21H2,1H3,(H,25,26) INCHIAUX=ABJLOPMJZFKMIP-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291222 SCANS=10037 55.055119 3584.659912 57.070759 2165.550049 60.0452 2767.080078 63.936291 1430.0 67.055077 2176.800049 69.070686 7652.600098 70.065857 1937.52002 72.045197 16513.539062 72.081573 42872.878906 81.070732 4147.080078 83.086014 3833.399902 86.097031 20181.150391 88.022041 1525.910034 92.548042 4237.129883 92.554604 5773.819824 93.070686 2478.72998 95.086014 7756.779785 97.065277 3560.649902 97.101547 5882.27002 102.14196 1534.27002 105.17556 1673.869995 107.085861 2552.600098 109.101807 3233.790039 111.081017 1948.660034 111.116867 1681.910034 113.107643 5998.850098 114.091698 352456.6875 121.101578 8762.55957 125.096443 2333.76001 126.448036 1620.5 128.107147 41722.75 129.102478 5003.200195 131.117996 116150.796875 135.117081 4459.279785 138.126114 1954.02002 139.111588 2771.98999 145.133743 22312.859375 171.151901 1923.099976 177.163773 7927.930176 187.148544 5499.240234 194.190506 7409.879883 195.174377 2767.73999 226.180008 5914.509766 240.195251 14805.790039 248.217087 2017.97998 259.190308 11579.950195 266.248199 2166.800049 293.259155 5544.660156 294.242523 31393.410156 311.269165 9754.110352 312.253082 291554.53125 326.269348 4996.950195 329.279694 6827.580078 353.280457 24670.720703 353.322601 3736.830078 371.287628 16193.450195 371.326965 3215.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016291224 PEPMASS=329.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Undecanedioic acid_N-Acetylputrescine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCN)C(=O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C17H32N2O4/c1-15(20)19(14-10-9-13-18)16(21)11-7-5-3-2-4-6-8-12-17(22)23/h2-14,18H2,1H3,(H,22,23) INCHIAUX=ITJNSVHJLBIMID-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291224 SCANS=10038 50.100368 2206.840088 55.05513 16292.540039 56.748798 1990.890015 57.03418 2554.370117 58.06599 3954.560059 60.045269 8501.169922 62.93866 2074.580078 67.055031 8495.730469 67.464104 2373.030029 67.550453 2666.969971 67.705994 2305.639893 69.070686 44031.789062 70.065849 9219.799805 71.04985 3723.47998 72.041237 4567.02002 72.045189 61598.628906 72.081573 208405.90625 72.084557 3431.48999 77.642937 2412.929932 79.054893 14399.209961 81.070572 17905.779297 83.086082 14950.150391 83.397301 2300.469971 84.081444 3331.310059 85.065804 2638.439941 86.097099 23021.980469 91.054947 2960.76001 92.55114 21616.849609 93.070534 30493.519531 95.08606 19458.300781 97.065292 32552.699219 97.101791 5149.75 98.060387 4978.299805 101.060257 3440.399902 107.085838 33696.371094 109.101662 12252.820312 110.096779 2784.030029 111.081131 11705.349609 111.116966 11501.139648 113.107651 30002.330078 114.075058 11108.669922 114.078323 6814.709961 114.09169 1557728.375 114.108177 11618.5 115.0755 3850.02002 119.085167 3894.780029 121.101501 14126.570312 121.123482 2335.26001 128.107101 42740.808594 129.102509 7428.310059 131.118011 571324.1875 135.116882 109019.398438 139.111313 2934.949951 145.101212 9541.55957 145.133774 20113.220703 147.116486 2699.48999 152.143387 37945.429688 153.114975 3566.330078 153.127396 65116.820312 163.111618 8595.19043 163.147659 11639.05957 168.149368 3424.139893 170.165588 5184.220215 176.810181 2665.929932 180.13858 7673.740234 180.172241 2861.76001 181.122421 2657.629883 181.158463 3671.669922 184.133148 6716.450195 198.148926 84460.257812 199.133179 6671.970215 210.148499 10703.290039 217.143448 100620.992188 224.20105 12460.410156 224.221771 2494.810059 227.221542 2921.879883 245.174667 7137.140137 251.211853 36745.730469 252.195633 145832.03125 252.22258 5253.060059 266.210968 7289.399902 269.222198 50111.75 270.127594 4742.830078 270.206207 1537620.0 270.265991 12353.929688 270.28363 3699.050049 284.221924 184254.875 287.232452 29612.929688 311.232758 126401.203125 311.265045 2634.459961 329.081909 3193.73999 329.199829 4441.319824 329.242645 68511.078125 329.279572 114641.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016291226 PEPMASS=414.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tridecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C22H43N3O4/c1-20(26)24-18-12-11-16-23-17-13-19-25-21(27)14-9-7-5-3-2-4-6-8-10-15-22(28)29/h23H,2-19H2,1H3,(H,24,26)(H,25,27)(H,28,29) INCHIAUX=UHBUQDMVYGOFFZ-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291226 SCANS=10039 52.377998 1558.410034 55.055149 9670.44043 57.070641 3698.72998 58.066021 15609.790039 58.576561 1868.25 60.693821 1703.48999 66.985336 2168.080078 67.05471 7694.870117 69.07074 14290.75 71.049538 2539.939941 71.053658 2431.070068 71.086197 3540.820068 72.04483 5952.890137 72.081573 13178.049805 76.076172 2728.780029 79.054573 5954.779785 81.070534 22478.650391 83.086243 32362.099609 84.081429 14209.480469 84.197098 2020.060059 85.101479 3037.620117 86.096733 4236.689941 92.549927 7806.470215 93.070541 15001.410156 95.086067 29036.75 97.065323 16315.25 97.096428 2113.47998 97.101723 26282.039062 99.092278 3715.780029 100.07618 23248.230469 101.059914 2852.629883 107.086021 27520.980469 109.101158 8939.849609 110.096451 2267.570068 111.08075 16212.080078 112.075768 2323.070068 112.112442 25104.519531 113.107132 1748.969971 114.091698 95440.757812 115.075432 5020.959961 117.069939 2226.080078 121.10144 33103.230469 123.116798 4709.310059 124.112053 3052.540039 125.096382 13577.530273 129.09227 4330.990234 129.102371 33385.5 129.138733 3066.169922 131.085968 10576.400391 131.117569 8913.879883 135.116455 8587.900391 136.478668 2273.290039 137.13208 3141.360107 139.111435 8513.0 139.148666 2234.060059 143.107513 3123.419922 143.117676 11007.209961 147.117004 2982.850098 149.132355 5855.25 157.133392 6163.990234 163.147995 71643.84375 169.097305 3170.0 170.164948 6245.319824 171.134567 3281.629883 171.14917 58702.671875 173.132599 27090.619141 174.159775 2632.209961 180.174805 15903.089844 181.158875 26991.970703 188.175949 25158.820312 191.142303 3727.25 198.160645 6439.859863 199.143906 6403.350098 209.152954 7454.430176 212.174988 4401.52002 226.180344 10139.610352 226.679901 2170.570068 227.164551 4176.390137 230.186035 8043.75 238.180008 5443.220215 245.155426 1693.51001 245.174484 62699.988281 254.672562 2365.679932 256.190308 10070.69043 266.211304 83407.773438 283.238434 13891.639648 284.221832 1283884.5 284.287201 9745.849609 298.234192 20791.820312 343.290649 16882.449219 355.258789 11526.05957 355.296387 9294.299805 386.300201 5453.27002 396.322266 49213.550781 397.306213 38390.550781 414.218262 6679.470215 414.332581 1140399.125 414.420807 5747.310059 414.447998 7007.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016291228 PEPMASS=428.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tetradecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C23H45N3O4/c1-21(27)25-18-12-13-19-26(20-14-17-24)22(28)15-10-8-6-4-2-3-5-7-9-11-16-23(29)30/h2-20,24H2,1H3,(H,25,27)(H,29,30) INCHIAUX=SXSVKPNVSFEXIE-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291228 SCANS=10040 55.055199 4767.5 57.070728 4248.720215 57.82996 1553.359985 58.06599 11216.320312 59.770142 1540.959961 60.081638 2256.629883 67.054939 6489.379883 69.070686 16401.140625 71.086273 6326.319824 73.065453 2598.22998 79.055107 4771.819824 81.070557 14150.889648 83.049828 3870.449951 83.086021 12967.150391 86.09697 2362.97998 92.551773 8172.120117 93.070473 10416.990234 95.086098 26845.169922 97.065247 11627.94043 97.101646 21279.25 101.059914 2395.219971 107.085922 14211.69043 109.101677 11168.330078 111.080978 10041.900391 111.091911 3101.129883 111.117149 6346.939941 115.075508 4803.640137 121.101517 24161.890625 123.117073 3524.76001 123.613579 1993.51001 124.111473 2525.570068 125.096291 12057.849609 129.102356 265306.84375 131.085968 2982.790039 135.116516 16156.379883 137.132263 3074.76001 138.127869 4065.560059 139.111511 11705.580078 143.118088 4133.490234 145.101303 3743.47998 149.132828 3572.51001 152.143188 3715.129883 153.127625 5679.189941 157.121231 1776.199951 170.165268 11269.900391 177.163788 34332.070312 187.14798 9922.860352 194.190826 10931.900391 195.174454 16497.789062 205.158829 2238.649902 223.168701 3316.639893 240.195297 13818.0 259.190308 40673.578125 280.196106 2428.360107 280.227112 65252.308594 298.167786 9996.480469 298.181488 9169.040039 298.237488 1575282.0 298.293427 7786.109863 298.307861 12318.070312 298.347748 3270.790039 304.104187 2255.810059 357.310852 209757.375 357.357849 3602.810059 369.227478 4634.620117 369.274536 134706.296875 428.348816 23378.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016291230 PEPMASS=428.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tetradecanedioic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCN(CCCN)C(=O)CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C23H45N3O4/c1-21(27)25-18-12-13-19-26(20-14-17-24)22(28)15-10-8-6-4-2-3-5-7-9-11-16-23(29)30/h2-20,24H2,1H3,(H,25,27)(H,29,30) INCHIAUX=SXSVKPNVSFEXIE-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291230 SCANS=10041 55.054981 5027.629883 57.070591 5576.870117 57.616058 1699.199951 58.066029 14007.070312 59.144459 1782.98999 65.800728 1741.790039 67.054787 4840.799805 69.070686 18364.460938 71.049469 2891.719971 71.086166 7278.990234 72.045036 5212.060059 72.081512 13258.519531 74.557953 2252.830078 76.076187 3055.27002 79.054741 5172.5 81.07061 20476.970703 83.049294 2320.780029 83.086143 22761.820312 84.081467 13933.570312 85.065323 2223.860107 85.076187 2840.780029 86.096703 2773.469971 89.531799 2190.969971 91.995644 2316.610107 92.548843 6035.330078 92.554832 3308.719971 93.070663 10499.360352 95.080513 2400.01001 95.08606 33047.179688 97.065193 13323.410156 97.101799 24675.259766 97.714844 2160.52002 99.080803 2740.310059 100.076202 19431.550781 101.059731 3112.350098 102.627563 2274.76001 107.085442 21097.730469 109.101517 15588.650391 110.096642 2598.620117 111.080513 11355.480469 111.116852 9451.19043 112.076576 2838.02002 112.112556 23984.25 114.091713 93091.742188 115.075607 3212.159912 121.101402 35607.730469 123.080269 2369.689941 123.11734 3936.649902 124.112328 3592.090088 125.096184 13714.780273 129.092072 2826.5 129.102127 7773.930176 131.085251 2354.830078 131.11763 5664.589844 135.116959 21067.869141 138.127182 6093.299805 139.112015 15405.419922 143.107086 2513.080078 143.117691 9491.330078 145.101196 4107.25 149.132202 3929.189941 153.126801 8057.430176 157.133484 5424.850098 169.097229 4796.089844 171.149246 44097.71875 177.163696 42005.820312 187.147552 12303.139648 188.175873 23942.289062 194.190002 10830.459961 195.174118 24089.240234 198.16037 6036.52002 199.143982 10970.009766 205.159119 4772.669922 212.139114 2602.800049 212.174957 4417.080078 213.158508 2703.409912 223.16954 3853.120117 226.549759 2086.540039 230.186356 7012.830078 240.195709 11191.009766 241.180313 3384.300049 252.195389 3430.179932 252.573303 2357.23999 259.190216 48760.410156 270.205505 11298.719727 279.24234 3552.26001 280.227081 79106.09375 280.25061 2019.530029 297.253906 14379.459961 298.167786 9787.0 298.237488 1236264.0 298.293335 6286.560059 298.307861 8894.450195 326.268341 4820.799805 350.319397 2537.540039 369.273041 8901.280273 369.31485 12634.400391 400.317902 4061.800049 410.291321 3689.159912 410.337921 41662.269531 411.321228 38646.671875 428.348145 1191362.125 END IONS BEGIN IONS TITLE=CCMSLIB00016291232 PEPMASS=385.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Tetradecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C21H40N2O4/c1-19(24)22-17-13-10-14-18-23-20(25)15-11-8-6-4-2-3-5-7-9-12-16-21(26)27/h2-18H2,1H3,(H,22,24)(H,23,25)(H,26,27) INCHIAUX=XGNQBNIBRARNLS-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291232 SCANS=10042 55.055111 51829.640625 60.0453 120154.820312 60.146568 9772.269531 67.054993 59272.640625 69.070717 743909.625 69.074547 31443.099609 70.065933 59901.828125 71.08638 19502.339844 72.045174 458849.59375 79.054916 25572.160156 81.070557 93868.46875 83.049561 13135.360352 83.086189 88639.296875 84.081367 100779.0625 86.097092 3718423.75 86.101158 68347.679688 92.55143 71947.242188 93.07048 93249.632812 95.086037 160913.8125 96.081444 13758.169922 97.065392 37387.199219 97.101608 98122.578125 103.123322 39426.28125 107.086021 96138.78125 109.101677 76705.34375 110.096802 19559.140625 111.081253 31856.509766 111.117447 31763.900391 119.085907 20240.240234 121.101547 144747.734375 124.112411 54936.800781 125.096481 34199.941406 125.882507 12322.160156 128.087234 54062.25 128.107193 8619982.0 128.122375 45416.398438 128.126968 53573.0 131.085602 23209.960938 133.100891 14458.69043 135.116867 84454.453125 138.127518 82651.898438 139.11171 28830.439453 145.102463 27287.150391 145.133606 4629857.5 146.117783 50987.300781 152.143402 46236.53125 153.127396 23757.410156 177.163895 130963.148438 184.283737 12356.299805 184.676544 10947.320312 187.148468 48119.710938 194.190506 308268.46875 195.174683 45512.589844 204.175766 31254.539062 222.18573 42921.890625 240.195694 857903.4375 241.179306 15879.490234 251.32782 14030.169922 259.190582 92463.546875 279.231598 19944.089844 280.264709 29902.0 291.232178 34323.039062 307.274811 124274.351562 308.258209 1904526.75 325.284241 238339.375 326.268738 2937062.5 343.295074 160723.921875 367.295502 1134873.125 367.331421 18491.599609 385.258942 26013.509766 385.306091 421519.6875 385.355255 21018.109375 404.586334 13769.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016291234 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Azelaic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C16H30N2O4/c1-14(19)17-12-8-5-9-13-18-15(20)10-6-3-2-4-7-11-16(21)22/h2-13H2,1H3,(H,17,19)(H,18,20)(H,21,22) INCHIAUX=GTFSXZCVELLJAL-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291234 SCANS=10043 50.274399 1212.910034 50.845772 1316.859985 55.05518 3884.189941 60.045151 1647.22998 69.070717 8966.540039 72.045197 16781.890625 72.081581 36920.839844 79.054916 2871.530029 81.070633 5194.200195 83.050179 1502.430054 83.086166 2665.899902 86.097061 17410.830078 92.549568 4739.850098 92.554932 2788.959961 93.070419 6867.899902 95.086243 4401.850098 97.065262 4354.049805 97.101723 5387.450195 107.085953 2329.699951 111.117264 2773.550049 113.107536 5512.899902 114.091682 319230.46875 115.0868 1816.319946 120.439346 1585.47998 121.101509 16021.780273 123.092079 4786.660156 125.096802 2647.830078 128.107162 45254.601562 129.102371 2747.590088 131.110123 1871.27002 131.117966 110991.367188 138.127731 4627.410156 139.111816 17676.640625 142.08609 1609.790039 145.133575 19455.669922 149.095871 2236.219971 154.086563 2778.139893 157.122787 1670.390015 170.117477 4546.490234 184.133133 17780.640625 196.133133 2126.439941 199.144577 2253.300049 203.127487 19180.410156 210.185989 1890.300049 237.196075 9127.080078 238.179565 33018.300781 244.202103 3538.320068 255.060303 2452.679932 255.206512 13244.30957 256.190521 290804.96875 270.205963 20295.470703 273.216583 6926.339844 274.537903 1803.400024 297.216797 32113.210938 315.227295 20750.509766 315.264252 11783.570312 317.0047 1909.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016291236 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Azelaic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C16H30N2O4/c1-14(19)17-12-8-5-9-13-18-15(20)10-6-3-2-4-7-11-16(21)22/h2-13H2,1H3,(H,17,19)(H,18,20)(H,21,22) INCHIAUX=GTFSXZCVELLJAL-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291236 SCANS=10044 52.08667 9189.910156 55.05299 9438.240234 55.055149 56458.890625 59.045219 8979.469727 60.0453 44824.828125 63.74966 8466.080078 67.055031 21714.160156 69.067169 20816.710938 69.070717 224176.671875 70.065842 26083.410156 72.045197 189487.734375 79.054939 43065.949219 81.070541 33665.730469 82.279907 9650.080078 83.08625 74056.03125 84.081528 22235.419922 86.097092 1542187.0 92.548981 16893.470703 92.554024 14776.790039 93.070312 18275.070312 97.101753 137341.453125 103.123482 23043.089844 107.085938 81686.429688 109.101768 12693.80957 117.070198 12162.740234 117.922501 9441.110352 124.11248 58513.898438 125.096283 174102.65625 128.087631 30374.109375 128.107178 4111873.0 135.080521 31252.490234 135.719498 10285.870117 145.133591 1772993.625 152.107346 34623.171875 153.091492 23565.779297 170.102982 21794.619141 170.117584 341097.0625 182.117081 13993.150391 189.112457 77555.40625 209.152985 12560.110352 210.185242 29908.470703 210.446609 10938.030273 220.171478 9687.019531 221.153152 32273.089844 237.196426 119659.007812 238.154434 13926.400391 238.180023 812377.875 238.205399 16134.719727 255.206589 197459.140625 256.190613 1197346.625 256.211395 11988.570312 270.204315 12245.240234 273.217316 87958.609375 297.217102 716234.875 297.244995 7737.25 315.227509 241785.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016291238 PEPMASS=330.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pimelic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CCCCCC(=O)O INCHI=InChI=1S/C16H31N3O4/c1-14(20)18-12-6-5-10-17-11-7-13-19-15(21)8-3-2-4-9-16(22)23/h17H,2-13H2,1H3,(H,18,20)(H,19,21)(H,22,23) INCHIAUX=RZEIDHFGWAAIES-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291238 SCANS=10045 51.320148 1457.959961 51.324902 1516.199951 58.065769 6422.450195 62.414398 1433.869995 69.070808 11772.110352 69.073853 2456.929932 69.859413 1423.26001 70.736488 1546.560059 72.045013 2308.419922 72.081497 3099.110107 73.065552 1949.030029 79.054787 3571.780029 81.070312 3350.98999 83.086014 4916.189941 84.044907 2230.590088 84.081322 7869.069824 86.060707 8607.509766 86.096916 5217.930176 92.551399 3386.840088 96.080994 6268.740234 97.06546 9098.179688 99.080917 3439.149902 100.076157 16779.880859 102.6194 1539.959961 110.096848 4258.560059 111.080544 2301.719971 112.076157 3379.939941 112.112343 5432.799805 114.084412 2278.370117 114.091743 28241.859375 115.0755 6073.450195 123.091713 3417.899902 124.075882 3987.98999 125.059723 12686.5 129.102356 89066.921875 129.112228 2558.48999 129.11676 1803.52002 139.086716 3017.050049 140.07048 2021.449951 142.086334 5818.209961 143.070389 69487.078125 143.117874 5200.879883 145.097412 7559.120117 154.086166 5178.310059 154.122498 5060.930176 155.082001 3600.310059 156.101852 2681.01001 157.086014 3656.219971 157.097366 22751.640625 161.080933 31773.210938 161.132141 6599.629883 171.149033 11771.69043 171.398071 1737.640015 172.095795 2227.899902 175.096222 6988.620117 182.117676 43767.929688 184.133087 5982.560059 186.112396 1699.01001 187.14473 2049.790039 188.175522 5732.319824 196.133179 5021.259766 199.144791 4277.859863 200.128067 357784.9375 202.155212 4445.629883 214.143661 64734.378906 259.201202 39697.25 271.199707 2838.870117 288.677246 1709.530029 312.227722 17762.169922 313.212585 11961.580078 330.238464 288131.375 END IONS BEGIN IONS TITLE=CCMSLIB00016291240 PEPMASS=330.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Pimelic acid_N-Acetylspermidine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCNCCCNC(=O)CCCCCC(=O)O INCHI=InChI=1S/C16H31N3O4/c1-14(20)18-12-6-5-10-17-11-7-13-19-15(21)8-3-2-4-9-16(22)23/h17H,2-13H2,1H3,(H,18,20)(H,19,21)(H,22,23) INCHIAUX=RZEIDHFGWAAIES-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291240 SCANS=10046 53.535179 3973.530029 55.01894 2529.280029 55.055241 10062.040039 56.01403 5001.339844 58.063389 4466.22998 58.06604 69929.632812 65.550797 2549.860107 67.054916 4072.419922 69.070709 26946.230469 71.545067 2880.530029 72.045067 6272.0 77.21434 3464.169922 79.45137 3176.48999 81.07058 3558.699951 83.086197 93640.703125 84.044922 5956.589844 84.081543 46672.109375 85.085052 3003.469971 86.089233 3041.620117 86.097076 136602.9375 86.101089 2462.47998 87.080902 5200.060059 87.100349 6320.759766 88.133057 2969.709961 91.054298 3499.780029 92.551376 13542.0 93.070717 6519.790039 95.086113 7702.850098 96.081131 8424.469727 97.065231 5784.620117 97.668777 3049.23999 100.076218 9889.370117 103.123589 23441.699219 110.09684 38274.5 111.074738 2300.159912 111.080811 110796.84375 111.088593 4942.740234 114.091339 3310.199951 115.086891 6897.279785 121.065308 3412.25 123.091957 7459.890137 125.059837 8107.939941 128.107056 3623.610107 129.082184 11329.589844 129.086044 5036.47998 129.094925 42026.5 129.102386 1834806.5 129.122147 13105.459961 130.106049 2833.179932 138.091599 14937.919922 139.075592 40624.628906 142.0867 16153.349609 142.122314 5834.870117 143.070419 50808.171875 143.117935 3857.48999 154.122131 4111.109863 156.101944 72025.882812 156.138184 7451.069824 156.149734 11823.120117 157.08606 77159.09375 157.153 3211.179932 161.132828 7153.779785 168.102234 10209.530273 168.137604 3785.320068 170.117386 53484.441406 174.16008 67517.398438 175.08075 4300.560059 175.096542 228982.3125 175.112091 3680.850098 182.117401 21904.800781 184.108932 3721.419922 184.13327 192895.9375 186.11351 4873.830078 193.164703 2904.709961 196.114731 5260.089844 196.13327 186832.359375 196.15184 5311.97998 200.127747 6486.470215 200.985809 4171.740234 202.143692 66355.40625 202.16214 4918.560059 214.100739 12399.679688 214.111008 10857.950195 214.143677 1852472.375 214.185959 12663.94043 228.159592 7448.939941 259.201538 1110357.625 285.180847 41937.210938 285.217224 10492.959961 312.19339 2946.340088 325.935486 3484.129883 330.238434 239344.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016291243 PEPMASS=357.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Dodecanedioic acid_N-Acetylcadavarine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C19H36N2O4/c1-17(22)21(16-12-8-11-15-20)18(23)13-9-6-4-2-3-5-7-10-14-19(24)25/h2-16,20H2,1H3,(H,24,25) INCHIAUX=CDOPSKCKBSSRDX-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291243 SCANS=10047 55.052971 1957.920044 55.05521 19797.759766 57.07093 2511.709961 59.780128 1532.689941 60.045361 9923.769531 67.055107 5296.080078 67.343498 2197.330078 69.070663 20216.289062 70.065971 11166.530273 71.086479 2703.48999 72.045158 55179.339844 72.081573 206197.34375 74.558067 2589.790039 75.77803 1782.469971 79.054863 4309.77002 81.070557 21933.550781 83.049957 2287.73999 83.086197 26228.019531 86.097023 17211.880859 90.977287 8013.660156 92.549187 7669.939941 92.555359 4068.929932 93.070648 12370.480469 95.086067 25149.369141 97.065224 13374.69043 97.10173 17447.169922 98.060608 4682.580078 99.08062 1882.859985 101.059937 2756.189941 107.085861 27076.160156 109.101433 6311.689941 110.09668 3073.070068 111.081223 10414.150391 111.117722 2473.449951 113.107712 31760.439453 114.075157 10588.55957 114.078583 7696.959961 114.091698 1486560.125 114.105003 7439.140137 114.108292 9500.870117 115.075813 2546.780029 121.101532 18740.560547 123.092018 2896.290039 123.117073 3159.909912 124.112053 2808.439941 125.096184 11829.459961 128.107147 38027.621094 128.116241 3116.040039 129.092255 3389.0 129.10257 7673.200195 131.08577 9920.280273 131.110382 7787.740234 131.118011 533464.9375 135.116745 6352.359863 138.590958 1629.050049 139.111572 6167.669922 139.147919 2858.439941 145.133423 21817.039062 147.116867 3845.51001 149.132492 4794.569824 151.316101 1924.050049 163.148102 51107.019531 169.00116 2128.48999 173.132355 18081.869141 180.174576 44064.699219 181.158722 25158.560547 190.159012 3443.25 191.14444 2916.600098 199.170563 2220.459961 208.168991 4555.529785 209.153946 3057.51001 212.165665 3853.02002 220.934097 9309.509766 226.180008 74470.632812 226.20282 2432.72998 227.164246 3927.399902 238.181381 2770.949951 244.644485 1929.900024 245.174652 57134.550781 252.232574 9175.110352 279.243652 23047.580078 280.227081 108455.59375 282.584015 2281.060059 295.135529 2091.189941 297.252991 35315.820312 298.167908 9501.230469 298.237549 1243790.625 298.294434 4217.290039 298.308228 9448.379883 315.263916 27289.160156 339.26416 97175.882812 339.30545 4588.959961 357.274536 58062.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016291245 PEPMASS=357.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Dodecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)N(CCCCCN)C(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C19H36N2O4/c1-17(22)21(16-12-8-11-15-20)18(23)13-9-6-4-2-3-5-7-10-14-19(24)25/h2-16,20H2,1H3,(H,24,25) INCHIAUX=CDOPSKCKBSSRDX-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291245 SCANS=10048 55.055161 35650.890625 56.153141 8580.150391 60.0453 89517.34375 62.159 8539.459961 67.054977 48512.140625 69.070679 555727.5 69.074532 16424.480469 70.065887 51382.871094 72.041229 20582.529297 72.045151 325581.59375 79.055153 26997.650391 81.070541 78804.867188 83.08622 122911.976562 84.081367 72753.632812 86.097061 2698666.25 90.777512 10722.120117 91.05442 13325.919922 92.553284 13747.820312 93.070457 109705.539062 95.085953 50493.410156 97.065201 46504.320312 97.101624 21589.660156 103.123306 33849.140625 107.086037 82295.929688 109.101624 39326.761719 110.096603 17207.550781 111.08094 56007.089844 121.101418 79486.820312 123.116653 13390.209961 124.112373 12094.410156 125.096008 33013.589844 126.037117 11798.400391 128.082108 16747.189453 128.087677 32166.099609 128.107147 6142100.0 128.126968 41374.699219 132.143631 10653.389648 140.896439 13684.919922 145.110107 19181.259766 145.13356 3579099.75 145.18544 15039.379883 146.117813 34927.828125 149.132431 263723.0625 159.116837 48576.738281 166.158997 285410.625 167.130295 18985.099609 167.142868 90650.9375 177.127533 16155.580078 194.153641 51555.390625 212.16449 759742.0 224.165558 21471.509766 231.159103 123388.117188 233.189331 15862.570312 252.23172 26223.099609 262.217499 14704.990234 263.201355 54716.671875 279.243439 139026.984375 280.226959 1694197.875 297.223083 21254.099609 297.253632 268478.1875 298.237488 2530851.5 315.264008 170448.046875 319.241425 11945.080078 321.04538 11503.110352 339.263947 1094726.625 357.274292 408784.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016291247 PEPMASS=413.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Hexadecanedioic acid_N-Acetylcadavarine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)NCCCCCNC(=O)CCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C23H44N2O4/c1-21(26)24-19-15-12-16-20-25-22(27)17-13-10-8-6-4-2-3-5-7-9-11-14-18-23(28)29/h2-20H2,1H3,(H,24,26)(H,25,27)(H,28,29) INCHIAUX=DQIIAICQYBSJBG-UHFFFAOYSA-N PUBMED=Binary_acid_Acetylated_Polyamine.mzML:scan:2879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291247 SCANS=10049 55.055141 9713.370117 57.070862 7977.299805 57.945278 5569.97998 59.069759 5433.47998 59.099751 5569.5 60.045319 24112.759766 62.08786 5038.370117 63.768379 4928.410156 66.276451 5940.919922 67.055092 16666.619141 67.640457 5362.0 69.067787 3482.199951 69.070702 205242.765625 69.0746 8759.040039 70.065964 15659.360352 71.086342 10103.910156 72.045174 128181.703125 72.853416 5159.02002 79.054878 6913.700195 80.057198 6285.02002 81.070686 24786.539062 83.086311 17552.849609 84.081284 32177.800781 85.101852 7399.040039 86.097092 983926.75 92.551727 18436.150391 93.070541 17881.730469 95.086014 39814.238281 97.065666 11165.849609 97.101929 19720.720703 100.075737 6797.399902 103.123611 14098.370117 106.907516 6164.330078 107.085999 13219.129883 109.101662 28353.410156 111.080963 6393.330078 112.981773 6112.410156 121.101517 29604.679688 123.092506 8832.519531 123.116623 9708.219727 124.112923 8554.69043 124.166809 6306.0 128.087769 15236.599609 128.107178 2517719.75 129.102539 30819.130859 130.105515 8232.370117 135.116852 25234.470703 138.127655 17247.289062 145.133606 1312529.125 146.117935 13899.870117 149.13266 18472.960938 152.143753 26647.210938 153.12912 6446.970215 163.147873 7506.649902 166.1595 26024.289062 180.174606 14222.370117 193.203857 6632.589844 200.263214 7528.470215 204.002151 5837.25 205.195709 19641.039062 222.220932 44009.121094 223.205109 7462.700195 232.206512 10016.769531 268.227051 189798.03125 282.27774 23050.490234 283.282074 65781.953125 287.22171 25292.359375 308.294281 11343.80957 335.305145 35220.179688 336.24823 14945.080078 336.289398 517250.5 336.319489 7845.669922 353.316193 66617.828125 354.300079 761226.875 354.334106 12360.099609 354.345612 13902.009766 371.326965 58956.050781 395.326904 279855.46875 413.285431 67356.921875 413.336365 93481.65625 413.392761 72902.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016291249 PEPMASS=757.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C40H69NO9S/c1-28(16-21-36(43)41-24-25-51(47,48)49)32-19-20-33-31-18-17-29-26-30(22-23-39(29,2)34(31)27-35(42)40(32,33)3)50-38(46)15-13-11-9-7-5-4-6-8-10-12-14-37(44)45/h28-35,42H,4-27H2,1-3H3,(H,41,43)(H,44,45)(H,47,48,49)/t28-,29-,30-,31+,32-,33+,34+,35+,39+,40-/m1/s1 INCHIAUX=XOGOIETUCDNEDE-JFOJYFDRSA-N PUBMED=TDCA_BA.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291249 SCANS=10050 51.58688 41333.171875 55.055222 5612.129883 66.17131 2326.02002 67.054863 12811.509766 69.07058 6026.100098 74.325653 2730.98999 79.054932 5985.029785 81.070518 24044.939453 83.086143 9205.070312 86.096542 2951.52002 91.054779 10984.049805 92.549316 9793.169922 92.555458 5520.009766 93.070602 22202.470703 95.080513 3256.600098 95.086098 38380.789062 105.064621 3440.959961 105.070374 26885.210938 107.085953 50977.160156 108.01181 16026.830078 109.1017 36029.371094 111.080872 4324.160156 116.069603 3278.679932 117.069862 3214.879883 119.085892 40512.410156 119.649338 2815.0 119.766586 3196.76001 121.101433 41562.039062 123.080933 6432.060059 123.091454 6389.279785 123.117264 11131.820312 125.096321 5792.209961 126.022171 250119.078125 129.102509 4190.580078 131.085648 18859.890625 133.101303 47560.570312 135.08075 3147.209961 135.116928 66616.429688 137.096222 5711.22998 143.085556 12047.480469 145.101059 33352.238281 147.116943 51255.050781 149.096344 11662.049805 149.132492 44347.53125 155.085342 4921.220215 157.101593 18696.269531 159.116928 43647.390625 161.096359 3291.350098 161.132538 52405.378906 161.601852 2950.629883 163.112289 6428.560059 163.1483 14445.660156 169.101288 17000.039062 171.116852 16510.539062 173.09639 4168.299805 173.132599 22799.460938 175.112366 13312.379883 175.148514 34045.589844 176.710693 2910.02002 177.12796 23859.769531 177.163177 6621.600098 183.116592 15578.589844 185.132523 22809.990234 187.112305 6053.490234 187.14827 27210.089844 189.127472 11364.330078 189.164032 20440.470703 191.143311 9338.769531 196.125366 5269.830078 197.133011 13983.969727 199.148224 20705.75 201.163666 39144.46875 203.143188 28984.779297 203.179138 14461.679688 205.158539 5933.569824 208.064056 61914.949219 209.132431 3933.5 211.148163 43743.789062 213.164062 24306.160156 215.145432 5248.899902 215.179459 72435.546875 217.158676 11451.75 217.194595 5038.75 219.140823 2947.620117 222.078735 6444.689941 225.163864 21422.529297 227.178528 14934.889648 229.159241 46652.039062 229.194641 28534.429688 231.173889 15550.740234 234.078842 7600.189941 237.164902 3588.97998 239.17955 19285.279297 241.194839 6581.959961 243.17366 17099.830078 243.210602 22906.080078 245.189209 8017.569824 248.095871 7745.399902 250.110062 4893.0 257.19046 19104.300781 259.189209 20744.859375 260.096558 3118.810059 262.11087 5242.189941 265.19519 7478.160156 274.110931 7621.529785 276.125488 3555.840088 288.126526 8523.0 295.242462 6548.779785 297.221466 12961.879883 297.257843 9843.519531 300.126312 7730.220215 302.141388 19317.980469 311.273468 5424.5 314.141785 7180.689941 316.156799 7979.319824 321.25766 71571.601562 328.157318 20531.380859 330.174225 6283.450195 339.226379 4857.589844 339.268127 162208.640625 340.153259 3387.919922 342.174072 11747.950195 344.188904 4350.680176 354.172791 27503.640625 356.189941 14172.05957 368.189178 12776.230469 370.205811 4482.669922 382.205261 21175.800781 464.282959 797961.6875 482.298187 4831.870117 716.112 4083.449951 722.598145 3241.840088 741.996033 3641.139893 776.833862 3531.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016291251 PEPMASS=729.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Dodecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C38H65NO9S/c1-26(14-19-34(41)39-22-23-49(45,46)47)30-17-18-31-29-16-15-27-24-28(20-21-37(27,2)32(29)25-33(40)38(30,31)3)48-36(44)13-11-9-7-5-4-6-8-10-12-35(42)43/h26-33,40H,4-25H2,1-3H3,(H,39,41)(H,42,43)(H,45,46,47)/t26-,27-,28-,29+,30-,31+,32+,33+,37+,38-/m1/s1 INCHIAUX=SBAGZMSBZYYLQK-UWGSCYOJSA-N PUBMED=TDCA_BA.mzML:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291251 SCANS=10051 51.586731 6797.919922 57.507439 2081.310059 81.07019 5888.950195 88.987038 2248.98999 91.055023 3007.070068 92.551933 8914.0 93.070053 6033.200195 95.085907 5787.450195 105.069908 6091.410156 107.085838 8300.150391 108.011703 3091.179932 109.101532 5745.049805 119.085602 7573.209961 121.101341 5768.490234 126.022179 41610.449219 130.064987 9816.540039 131.068451 2301.379883 133.10112 8985.610352 135.116699 9746.200195 137.09584 3280.219971 145.101196 6779.77002 147.11647 9320.389648 149.132187 7595.089844 157.101837 2624.560059 158.095642 3427.070068 159.115936 6089.669922 161.132111 11422.219727 169.100708 3462.439941 171.11647 3477.540039 175.1474 5287.399902 177.127167 5243.189941 177.14212 2285.169922 185.13269 2756.919922 187.147842 5802.629883 189.163361 3470.189941 199.149338 3169.449951 201.164703 5592.120117 202.086166 12458.040039 203.089645 3909.360107 203.144287 3143.149902 203.17923 2835.169922 208.064377 12245.44043 211.147888 7295.799805 213.163208 3912.399902 215.178802 10790.769531 225.163467 4768.600098 227.178299 3034.429932 229.157745 6248.069824 229.194778 2789.330078 231.157928 3786.100098 239.178207 2513.899902 243.173523 3711.169922 243.210297 3768.669922 302.143097 4771.569824 321.25766 11464.570312 324.328522 2408.23999 328.157166 5772.919922 339.267059 22958.189453 354.17569 4195.200195 382.204865 4940.220215 432.479858 2576.409912 438.137543 2566.050049 464.282654 118281.40625 464.34317 2588.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016291253 PEPMASS=743.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C39H67NO9S/c1-27(15-20-35(42)40-23-24-50(46,47)48)31-18-19-32-30-17-16-28-25-29(41)21-22-38(28,2)33(30)26-34(39(31,32)3)49-37(45)14-12-10-8-6-4-5-7-9-11-13-36(43)44/h27-34,41H,4-26H2,1-3H3,(H,40,42)(H,43,44)(H,46,47,48)/t27-,28-,29-,30+,31-,32+,33+,34+,38+,39-/m1/s1 INCHIAUX=IOWFMMJJEYOORV-SIBXKETCSA-N PUBMED=TDCA_BA.mzML:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291253 SCANS=10052 51.58688 19061.619141 55.054958 2713.560059 61.833439 2293.840088 65.818329 2369.919922 67.055023 4928.240234 69.070763 2636.429932 70.272102 2072.97998 79.054932 2756.810059 81.070572 12284.339844 83.086159 3672.02002 86.09713 4320.169922 91.054703 5061.910156 92.552238 9016.269531 93.070457 15057.419922 95.086113 15691.0 100.502373 2862.649902 105.070053 13493.650391 107.085869 22069.980469 108.012108 5157.899902 109.10154 19242.869141 113.844093 2292.199951 119.085747 20944.880859 121.101669 17873.630859 122.0271 2420.149902 123.091873 22674.800781 123.116676 5579.339844 125.096222 2831.189941 126.012779 4620.029785 126.022148 117088.539062 126.029549 1968.26001 129.102386 15050.790039 131.085342 5698.759766 133.101044 23783.589844 135.080414 3117.360107 135.116837 26072.349609 143.085815 8707.299805 145.101334 15163.259766 147.116699 22607.449219 149.096176 6114.490234 149.132355 17288.199219 157.10144 4531.600098 159.116791 19404.419922 161.132416 22880.519531 163.111588 5670.470215 163.148636 8128.299805 169.101578 9536.759766 171.116791 6238.009766 173.132629 12605.150391 175.111603 6078.600098 175.147995 11551.790039 177.127045 12421.55957 183.11673 7311.52002 185.132309 11307.540039 187.112946 3119.469971 187.149353 11839.769531 189.127548 5118.049805 189.163864 8352.950195 191.142746 3216.73999 196.124664 4468.52002 197.132751 4328.0 199.149338 8884.389648 201.12886 2469.780029 201.163803 18744.820312 203.143066 11591.580078 203.179962 5417.919922 208.06369 26457.019531 209.133224 2920.629883 210.437836 3291.030029 211.148438 19115.429688 213.163513 9710.679688 215.179428 34511.601562 217.158188 6927.47998 217.194519 3827.98999 222.078659 3762.399902 225.163879 10851.040039 227.179901 7554.439941 229.158371 21972.189453 229.19458 13670.080078 231.174255 3601.909912 239.179199 8039.299805 241.195175 3897.159912 243.174225 8965.139648 243.21106 11497.530273 245.172165 5990.549805 248.094833 3086.350098 257.189911 7619.399902 265.19516 3121.01001 274.110413 4056.469971 295.241486 3057.699951 297.221344 5365.060059 299.961517 2769.949951 302.142456 7711.009766 311.27533 3396.73999 316.157745 6071.589844 321.25769 37864.429688 324.0242 2720.860107 328.157684 7138.370117 339.267914 72230.96875 342.171478 4838.490234 354.173035 10066.860352 356.1875 4049.02002 368.188202 4831.839844 370.201141 3596.469971 382.204559 8691.660156 446.277649 2903.280029 464.282745 359103.71875 482.29422 3536.439941 627.4599 4097.589844 672.52301 8859.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016291255 PEPMASS=729.473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Dodecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C38H65NO9S/c1-26(14-19-34(41)39-22-23-49(45,46)47)30-17-18-31-29-16-15-27-24-28(40)20-21-37(27,2)32(29)25-33(38(30,31)3)48-36(44)13-11-9-7-5-4-6-8-10-12-35(42)43/h26-33,40H,4-25H2,1-3H3,(H,39,41)(H,42,43)(H,45,46,47)/t26-,27-,28-,29+,30-,31+,32+,33+,37+,38-/m1/s1 INCHIAUX=VGJXJTCKVKEVQT-UWGSCYOJSA-N PUBMED=TDCA_BA.mzML:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291255 SCANS=10053 51.586731 6797.919922 57.507439 2081.310059 81.07019 5888.950195 88.987038 2248.98999 91.055023 3007.070068 92.551933 8914.0 93.070053 6033.200195 95.085907 5787.450195 105.069908 6091.410156 107.085838 8300.150391 108.011703 3091.179932 109.101532 5745.049805 119.085602 7573.209961 121.101341 5768.490234 126.022179 41610.449219 130.064987 9816.540039 131.068451 2301.379883 133.10112 8985.610352 135.116699 9746.200195 137.09584 3280.219971 145.101196 6779.77002 147.11647 9320.389648 149.132187 7595.089844 157.101837 2624.560059 158.095642 3427.070068 159.115936 6089.669922 161.132111 11422.219727 169.100708 3462.439941 171.11647 3477.540039 175.1474 5287.399902 177.127167 5243.189941 177.14212 2285.169922 185.13269 2756.919922 187.147842 5802.629883 189.163361 3470.189941 199.149338 3169.449951 201.164703 5592.120117 202.086166 12458.040039 203.089645 3909.360107 203.144287 3143.149902 203.17923 2835.169922 208.064377 12245.44043 211.147888 7295.799805 213.163208 3912.399902 215.178802 10790.769531 225.163467 4768.600098 227.178299 3034.429932 229.157745 6248.069824 229.194778 2789.330078 231.157928 3786.100098 239.178207 2513.899902 243.173523 3711.169922 243.210297 3768.669922 302.143097 4771.569824 321.25766 11464.570312 324.328522 2408.23999 328.157166 5772.919922 339.267059 22958.189453 354.17569 4195.200195 382.204865 4940.220215 432.479858 2576.409912 438.137543 2566.050049 464.282654 118281.40625 464.34317 2588.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016291257 PEPMASS=757.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C40H69NO9S/c1-28(16-21-36(43)41-24-25-51(47,48)49)32-19-20-33-31-18-17-29-26-30(42)22-23-39(29,2)34(31)27-35(40(32,33)3)50-38(46)15-13-11-9-7-5-4-6-8-10-12-14-37(44)45/h28-35,42H,4-27H2,1-3H3,(H,41,43)(H,44,45)(H,47,48,49)/t28-,29-,30-,31+,32-,33+,34+,35+,39+,40-/m1/s1 INCHIAUX=NCBUFTYYHARITO-JFOJYFDRSA-N PUBMED=TDCA_BA.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291257 SCANS=10054 51.58688 41333.171875 55.055222 5612.129883 66.17131 2326.02002 67.054863 12811.509766 69.07058 6026.100098 74.325653 2730.98999 79.054932 5985.029785 81.070518 24044.939453 83.086143 9205.070312 86.096542 2951.52002 91.054779 10984.049805 92.549316 9793.169922 92.555458 5520.009766 93.070602 22202.470703 95.080513 3256.600098 95.086098 38380.789062 105.064621 3440.959961 105.070374 26885.210938 107.085953 50977.160156 108.01181 16026.830078 109.1017 36029.371094 111.080872 4324.160156 116.069603 3278.679932 117.069862 3214.879883 119.085892 40512.410156 119.649338 2815.0 119.766586 3196.76001 121.101433 41562.039062 123.080933 6432.060059 123.091454 6389.279785 123.117264 11131.820312 125.096321 5792.209961 126.022171 250119.078125 129.102509 4190.580078 131.085648 18859.890625 133.101303 47560.570312 135.08075 3147.209961 135.116928 66616.429688 137.096222 5711.22998 143.085556 12047.480469 145.101059 33352.238281 147.116943 51255.050781 149.096344 11662.049805 149.132492 44347.53125 155.085342 4921.220215 157.101593 18696.269531 159.116928 43647.390625 161.096359 3291.350098 161.132538 52405.378906 161.601852 2950.629883 163.112289 6428.560059 163.1483 14445.660156 169.101288 17000.039062 171.116852 16510.539062 173.09639 4168.299805 173.132599 22799.460938 175.112366 13312.379883 175.148514 34045.589844 176.710693 2910.02002 177.12796 23859.769531 177.163177 6621.600098 183.116592 15578.589844 185.132523 22809.990234 187.112305 6053.490234 187.14827 27210.089844 189.127472 11364.330078 189.164032 20440.470703 191.143311 9338.769531 196.125366 5269.830078 197.133011 13983.969727 199.148224 20705.75 201.163666 39144.46875 203.143188 28984.779297 203.179138 14461.679688 205.158539 5933.569824 208.064056 61914.949219 209.132431 3933.5 211.148163 43743.789062 213.164062 24306.160156 215.145432 5248.899902 215.179459 72435.546875 217.158676 11451.75 217.194595 5038.75 219.140823 2947.620117 222.078735 6444.689941 225.163864 21422.529297 227.178528 14934.889648 229.159241 46652.039062 229.194641 28534.429688 231.173889 15550.740234 234.078842 7600.189941 237.164902 3588.97998 239.17955 19285.279297 241.194839 6581.959961 243.17366 17099.830078 243.210602 22906.080078 245.189209 8017.569824 248.095871 7745.399902 250.110062 4893.0 257.19046 19104.300781 259.189209 20744.859375 260.096558 3118.810059 262.11087 5242.189941 265.19519 7478.160156 274.110931 7621.529785 276.125488 3555.840088 288.126526 8523.0 295.242462 6548.779785 297.221466 12961.879883 297.257843 9843.519531 300.126312 7730.220215 302.141388 19317.980469 311.273468 5424.5 314.141785 7180.689941 316.156799 7979.319824 321.25766 71571.601562 328.157318 20531.380859 330.174225 6283.450195 339.226379 4857.589844 339.268127 162208.640625 340.153259 3387.919922 342.174072 11747.950195 344.188904 4350.680176 354.172791 27503.640625 356.189941 14172.05957 368.189178 12776.230469 370.205811 4482.669922 382.205261 21175.800781 464.282959 797961.6875 482.298187 4831.870117 716.112 4083.449951 722.598145 3241.840088 741.996033 3641.139893 776.833862 3531.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016291259 PEPMASS=743.488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Taurodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C39H67NO9S/c1-27(15-20-35(42)40-23-24-50(46,47)48)31-18-19-32-30-17-16-28-25-29(21-22-38(28,2)33(30)26-34(41)39(31,32)3)49-37(45)14-12-10-8-6-4-5-7-9-11-13-36(43)44/h27-34,41H,4-26H2,1-3H3,(H,40,42)(H,43,44)(H,46,47,48)/t27-,28-,29-,30+,31-,32+,33+,34+,38+,39-/m1/s1 INCHIAUX=QTMBCFKNNGGKOG-SIBXKETCSA-N PUBMED=TDCA_BA.mzML:scan:2913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291259 SCANS=10055 51.58688 19061.619141 55.054958 2713.560059 61.833439 2293.840088 65.818329 2369.919922 67.055023 4928.240234 69.070763 2636.429932 70.272102 2072.97998 79.054932 2756.810059 81.070572 12284.339844 83.086159 3672.02002 86.09713 4320.169922 91.054703 5061.910156 92.552238 9016.269531 93.070457 15057.419922 95.086113 15691.0 100.502373 2862.649902 105.070053 13493.650391 107.085869 22069.980469 108.012108 5157.899902 109.10154 19242.869141 113.844093 2292.199951 119.085747 20944.880859 121.101669 17873.630859 122.0271 2420.149902 123.091873 22674.800781 123.116676 5579.339844 125.096222 2831.189941 126.012779 4620.029785 126.022148 117088.539062 126.029549 1968.26001 129.102386 15050.790039 131.085342 5698.759766 133.101044 23783.589844 135.080414 3117.360107 135.116837 26072.349609 143.085815 8707.299805 145.101334 15163.259766 147.116699 22607.449219 149.096176 6114.490234 149.132355 17288.199219 157.10144 4531.600098 159.116791 19404.419922 161.132416 22880.519531 163.111588 5670.470215 163.148636 8128.299805 169.101578 9536.759766 171.116791 6238.009766 173.132629 12605.150391 175.111603 6078.600098 175.147995 11551.790039 177.127045 12421.55957 183.11673 7311.52002 185.132309 11307.540039 187.112946 3119.469971 187.149353 11839.769531 189.127548 5118.049805 189.163864 8352.950195 191.142746 3216.73999 196.124664 4468.52002 197.132751 4328.0 199.149338 8884.389648 201.12886 2469.780029 201.163803 18744.820312 203.143066 11591.580078 203.179962 5417.919922 208.06369 26457.019531 209.133224 2920.629883 210.437836 3291.030029 211.148438 19115.429688 213.163513 9710.679688 215.179428 34511.601562 217.158188 6927.47998 217.194519 3827.98999 222.078659 3762.399902 225.163879 10851.040039 227.179901 7554.439941 229.158371 21972.189453 229.19458 13670.080078 231.174255 3601.909912 239.179199 8039.299805 241.195175 3897.159912 243.174225 8965.139648 243.21106 11497.530273 245.172165 5990.549805 248.094833 3086.350098 257.189911 7619.399902 265.19516 3121.01001 274.110413 4056.469971 295.241486 3057.699951 297.221344 5365.060059 299.961517 2769.949951 302.142456 7711.009766 311.27533 3396.73999 316.157745 6071.589844 321.25769 37864.429688 324.0242 2720.860107 328.157684 7138.370117 339.267914 72230.96875 342.171478 4838.490234 354.173035 10066.860352 356.1875 4049.02002 368.188202 4831.839844 370.201141 3596.469971 382.204559 8691.660156 446.277649 2903.280029 464.282745 359103.71875 482.29422 3536.439941 627.4599 4097.589844 672.52301 8859.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016291261 PEPMASS=556.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Succinic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47NO7/c1-18(4-9-25(32)31-17-27(35)36)22-7-8-23-21-6-5-19-16-20(38-28(37)11-10-26(33)34)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-24H,4-17H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)/t18-,19?,20-,21+,22-,23+,24+,29+,30-/m1/s1 INCHIAUX=NTJSXIWTDXLKDA-ZEKZYBDDSA-N PUBMED=GLCA_BA.mzML:scan:2981 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291261 SCANS=10056 53.78191 1741.689941 58.065769 1797.380005 61.813629 21159.960938 62.33078 1654.26001 78.822899 2120.719971 81.070122 2234.560059 84.081398 4421.72998 86.096916 7636.830078 92.549789 9229.639648 95.085533 3095.139893 98.021782 10457.969727 109.572639 4399.189941 114.066307 4552.259766 115.086861 11519.290039 123.091911 79203.25 124.094994 8253.469727 128.107529 2666.01001 129.102463 28254.960938 135.11676 2629.26001 141.015839 44497.03125 154.122879 3025.340088 156.101501 5934.970215 156.149475 2483.860107 168.10199 3533.199951 183.112534 3769.120117 186.111938 7428.029785 197.128494 34034.890625 199.143631 4356.069824 200.127991 29348.939453 211.107941 3839.070068 217.154572 9699.549805 222.220963 2564.290039 225.102081 3219.48999 225.12326 43978.671875 229.120071 3138.129883 237.521103 2314.48999 243.133865 31096.300781 268.227448 3737.290039 270.181488 8347.639648 288.19165 5882.410156 296.257874 12415.830078 322.809998 2183.830078 326.267609 4416.140137 340.285248 4019.899902 400.493683 2962.689941 438.173492 6954.939941 438.297729 965912.875 456.308411 5120.419922 479.32486 10194.839844 556.324036 372511.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016291263 PEPMASS=551.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Succinic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47NO7/c1-18(4-9-25(32)31-17-27(35)36)22-7-8-23-21-6-5-19-16-20(38-28(37)11-10-26(33)34)12-14-29(19,2)24(21)13-15-30(22,23)3/h18-24H,4-17H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)/t18-,19?,20-,21+,22-,23+,24+,29+,30-/m1/s1 INCHIAUX=NTJSXIWTDXLKDA-ZEKZYBDDSA-N PUBMED=GLCA_BA.mzML:scan:2978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291263 SCANS=10057 51.246689 4251.379883 53.128441 3771.959961 55.054951 12265.740234 55.387211 3837.070068 57.070629 7837.899902 59.37421 3626.75 67.05497 20534.890625 69.070518 9282.299805 76.035629 10849.349609 76.040077 338126.65625 77.039436 4306.0 79.054939 25284.460938 81.070587 96524.53125 83.086243 23323.720703 84.081322 7294.259766 85.065483 70524.90625 86.096878 14255.410156 91.054863 26519.75 92.550453 9203.110352 93.07045 68603.46875 95.086113 111022.570312 97.10173 7353.410156 101.023773 104778.539062 104.077263 7375.660156 105.070259 64322.039062 105.947639 4539.950195 107.085907 138048.0 109.064636 5099.669922 109.101639 88633.921875 111.080994 16723.199219 117.070183 13042.269531 119.034157 33077.441406 119.085823 69642.953125 120.271957 4414.890137 121.09314 9341.769531 121.101433 118990.476562 123.082039 5752.25 123.091843 37426.578125 123.117073 38348.160156 124.095177 7538.399902 125.09623 6116.970215 129.102356 13518.009766 131.085556 46794.421875 133.101257 109022.117188 133.591507 4926.47998 135.116882 168406.328125 135.127396 7214.370117 137.096313 10372.040039 137.132339 9395.30957 143.085678 21072.359375 145.101151 73201.773438 147.116898 108793.476562 149.096115 9331.179688 149.132553 119577.132812 151.111755 25045.169922 156.149445 5171.899902 157.101059 35521.570312 158.081131 53373.351562 159.116791 120292.617188 161.13237 113864.710938 163.112091 25408.570312 163.148056 76349.976562 165.127045 11648.910156 171.116837 30832.080078 172.097 19695.089844 173.132584 55910.828125 175.14798 59405.738281 177.12767 66270.40625 177.163818 37080.78125 179.143433 6175.040039 185.132645 24594.580078 187.148102 96626.429688 189.16391 70647.898438 191.142944 27387.689453 191.180206 6558.930176 199.148178 42593.660156 201.163681 70795.023438 203.179245 42089.0 205.159195 17684.640625 212.128616 12621.030273 213.163712 148838.4375 215.179428 64790.050781 217.158066 7483.759766 217.195068 30520.800781 219.175201 13239.650391 226.143448 31776.75 227.179245 80755.492188 229.195114 60325.480469 231.174255 15847.669922 231.211502 10928.009766 233.190109 8988.75 238.143661 13444.980469 240.16037 24655.419922 241.195023 62759.0 243.210693 19717.199219 245.189438 24851.609375 245.226486 7995.97998 252.158981 29529.019531 252.389511 5528.220215 253.194733 17026.449219 254.174866 16304.639648 255.210556 17542.160156 259.206055 14566.799805 266.175018 28688.009766 267.210938 19145.029297 268.190277 12045.910156 280.190033 23453.070312 294.20636 14490.179688 295.24231 8686.169922 297.258057 8136.410156 299.273651 5258.529785 306.205719 20886.189453 320.222107 20397.5 322.240021 5662.580078 323.273132 541738.625 324.207092 5072.529785 334.237854 13328.379883 341.283691 500605.03125 370.310059 10032.769531 372.737213 5476.589844 398.304657 20147.890625 416.315796 1815385.75 551.362854 14328.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016291265 PEPMASS=632.452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Undecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H61NO7/c1-25(13-18-32(39)38-24-34(42)43)29-16-17-30-28-15-14-26-23-27(19-21-36(26,2)31(28)20-22-37(29,30)3)45-35(44)12-10-8-6-4-5-7-9-11-33(40)41/h25-31H,4-24H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/t25-,26?,27-,28+,29-,30+,31+,36+,37-/m1/s1 INCHIAUX=KZMNMUNAVVXVEN-UNLWVMGHSA-N PUBMED=GLCA_BA.mzML:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291265 SCANS=10058 53.81078 1986.050049 55.055111 3014.76001 59.588181 1952.47998 67.054871 10772.650391 69.070549 9984.660156 76.03569 2298.959961 76.040092 87855.46875 79.054863 8968.929688 81.066254 2824.790039 81.070633 39288.289062 83.086037 11091.919922 85.065422 15319.160156 91.054779 5134.100098 92.549568 3611.77002 93.065193 3306.719971 93.070473 35890.25 95.080643 2732.040039 95.086098 47634.839844 97.065178 5905.430176 97.101784 3987.790039 105.07032 25618.460938 107.079041 3390.679932 107.086021 47401.160156 109.094414 2989.219971 109.101639 42781.410156 111.080727 9286.650391 111.11689 4424.47998 112.075859 7406.180176 117.070267 6664.240234 119.085777 25629.730469 121.093208 4202.75 121.101433 57112.378906 123.080383 5580.589844 123.091637 10103.549805 123.116882 10130.370117 125.095909 3198.050049 131.085724 19317.660156 133.101242 42796.78125 135.080582 2454.800049 135.106308 2242.689941 135.116898 90766.929688 137.095718 6902.109863 137.132385 5912.459961 137.650009 2456.699951 138.01741 2113.090088 140.73056 2370.290039 143.085495 6770.080078 145.090759 3182.699951 145.101288 31542.25 147.116882 44117.871094 149.095703 4535.0 149.132599 47229.371094 151.111954 12957.219727 153.127502 21064.509766 157.101059 9408.410156 158.08107 23327.820312 159.116898 47154.019531 160.973129 2428.800049 161.132507 38057.960938 163.11174 15823.280273 163.148224 32550.650391 163.433578 2276.580078 165.127365 7627.569824 171.11647 10219.179688 172.096664 6796.310059 173.132462 26474.550781 175.112305 3238.810059 175.147629 18385.679688 177.127487 32158.490234 177.163467 14747.660156 179.143341 5402.580078 181.121994 2682.070068 185.132233 10500.75 187.148407 25691.929688 189.163818 23540.279297 191.143265 15749.570312 193.158463 2892.560059 198.112244 3002.73999 199.132538 3478.679932 199.148422 17089.710938 201.163956 19244.759766 203.142944 2683.189941 203.179337 19029.539062 205.158737 11495.450195 212.127899 6944.620117 213.163712 39418.03125 215.179047 20224.769531 217.143234 66799.976562 217.158524 2426.590088 217.194305 13396.879883 219.175537 3990.929932 226.143631 10266.959961 227.179535 23343.410156 229.195099 12445.179688 231.174728 14404.980469 231.210052 4399.049805 233.188736 2569.02002 238.14389 5958.569824 239.179001 4878.240234 240.158997 9438.889648 241.194977 20661.119141 243.210342 7823.209961 245.189011 6960.049805 252.159088 13876.639648 253.193848 3386.580078 254.174759 7361.379883 255.210663 4459.830078 259.205261 7860.149902 266.174622 9835.889648 267.210663 7487.040039 268.190216 3849.610107 269.101379 3424.72998 270.104248 3481.27002 271.109314 2927.300049 271.191132 5450.970215 280.190796 7311.080078 285.205444 4035.699951 294.207214 5300.970215 297.659363 2625.320068 306.20636 7245.009766 308.221588 3509.360107 315.216919 3695.899902 320.222595 7708.200195 323.273163 168618.6875 323.302917 1784.76001 327.25354 5727.879883 334.23941 4784.77002 341.283813 154313.203125 341.317505 1982.660034 398.305206 15334.490234 416.315918 299094.0 416.358734 2879.570068 632.410706 10312.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016291267 PEPMASS=660.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO7/c1-27(15-20-34(41)40-26-36(44)45)31-18-19-32-30-17-16-28-25-29(21-23-38(28,2)33(30)22-24-39(31,32)3)47-37(46)14-12-10-8-6-4-5-7-9-11-13-35(42)43/h27-33H,4-26H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/t27-,28?,29-,30+,31-,32+,33+,38+,39-/m1/s1 INCHIAUX=FSKAHJUKTLWATG-RCMBJRSFSA-N PUBMED=GLCA_BA.mzML:scan:3176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291267 SCANS=10059 52.098358 1944.98999 53.3195 1991.150024 60.023319 1699.76001 67.05497 7764.189941 68.33519 2089.22998 69.070572 5405.97998 72.045303 3153.469971 73.995018 2165.929932 76.040077 59258.390625 79.054779 6125.370117 81.070587 27617.550781 83.086052 9847.120117 85.065437 11258.009766 91.054939 4945.899902 91.475769 2692.969971 92.552887 3538.51001 93.070557 17558.080078 95.086159 35826.96875 97.065117 3876.439941 97.101799 2786.800049 105.070152 16883.759766 107.085823 33174.121094 109.101646 26603.5 111.080627 3824.459961 112.076019 4719.149902 117.070686 3605.149902 119.085747 20101.109375 121.101433 38684.191406 123.083107 4112.799805 123.091911 22874.070312 123.116997 9653.549805 131.085785 14467.799805 133.101501 22260.939453 135.116959 44047.558594 137.095993 3366.540039 139.111282 3145.73999 143.085236 3448.709961 145.101059 19130.740234 147.116821 29700.880859 149.095917 3050.22998 149.132538 31976.5 151.111618 10158.740234 157.101776 8156.720215 158.081146 14271.450195 159.116898 31041.140625 161.132278 23932.109375 161.353012 2574.110107 163.111267 7793.649902 163.147827 24315.050781 171.116577 6854.399902 172.096222 3094.02002 173.132462 20070.199219 175.14856 12744.490234 177.127441 21726.089844 177.163742 9293.580078 181.158371 6253.5 185.132294 10249.69043 187.148193 16320.709961 189.163788 16585.789062 191.143326 9452.759766 199.14798 10568.360352 201.163391 14429.820312 203.179657 11879.660156 205.159195 3924.629883 213.16362 25148.029297 215.179337 13810.200195 217.194321 7780.97998 219.174347 2997.070068 226.143448 6152.490234 226.179611 19859.070312 227.180679 22780.929688 229.195084 9616.55957 231.174042 7047.029785 231.211105 4319.27002 233.189896 2845.139893 238.142654 3536.5 240.158875 5450.629883 241.195267 17589.759766 243.210999 6625.990234 244.190613 6697.319824 245.173141 33949.539062 252.159195 9029.879883 253.194962 3672.699951 254.173691 4752.740234 255.209229 3156.52002 259.205444 2749.100098 266.177216 3884.469971 267.209869 4588.890137 268.192291 2657.530029 280.192566 3002.959961 320.223511 3377.669922 323.241364 2243.360107 323.272888 97659.75 334.237488 2940.669922 341.28363 97238.023438 370.307892 2745.840088 398.303772 6027.220215 398.413727 3210.560059 416.315918 178728.890625 416.36026 2971.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016291269 PEPMASS=682.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO7/c1-27(15-20-34(41)40-26-36(44)45)31-18-19-32-30-17-16-28-25-29(21-23-38(28,2)33(30)22-24-39(31,32)3)47-37(46)14-12-10-8-6-4-5-7-9-11-13-35(42)43/h27-33H,4-26H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/t27-,28?,29-,30+,31-,32+,33+,38+,39-/m1/s1 INCHIAUX=FSKAHJUKTLWATG-RCMBJRSFSA-N PUBMED=GLCA_BA.mzML:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291269 SCANS=10060 73.88575 2341.27002 74.804451 2037.420044 84.081108 1967.380005 92.553596 2820.22998 141.532547 2149.570068 159.600113 2243.120117 184.398254 1927.780029 267.155884 8416.860352 281.305054 2191.129883 438.299622 11077.629883 440.220703 2757.73999 452.313385 3426.139893 682.465393 26033.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016291271 PEPMASS=646.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H63NO7/c1-26(14-19-33(40)39-25-35(43)44)30-17-18-31-29-16-15-27-24-28(20-22-37(27,2)32(29)21-23-38(30,31)3)46-36(45)13-11-9-7-5-4-6-8-10-12-34(41)42/h26-32H,4-25H2,1-3H3,(H,39,40)(H,41,42)(H,43,44)/t26-,27?,28-,29+,30-,31+,32+,37+,38-/m1/s1 INCHIAUX=YZJHUPSGRBPKHW-QNWREDLPSA-N PUBMED=GLCA_BA.mzML:scan:3151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291271 SCANS=10061 55.055069 4665.009766 55.583542 2004.619995 58.318439 2008.27002 61.764381 1881.310059 62.203709 1896.209961 67.054863 10695.820312 69.07048 9153.480469 71.625954 2021.109985 73.504601 2075.73999 76.040077 83148.90625 79.054672 8087.629883 81.070557 36648.140625 83.086189 15784.780273 85.065483 12105.410156 86.741867 2368.199951 90.913757 2059.050049 91.054787 7487.299805 92.548264 12857.769531 92.554787 16259.219727 93.070358 27245.589844 95.086166 34998.640625 97.065086 4842.839844 97.10157 2341.090088 105.07029 19019.740234 107.079132 3718.52002 107.085861 49842.011719 109.10154 34546.449219 111.080727 6163.049805 112.075882 4459.609863 114.589722 2120.300049 119.085716 26096.369141 121.093246 3717.179932 121.10144 50016.148438 123.080879 5600.310059 123.091759 7170.02002 123.116898 11004.669922 125.095947 2601.709961 129.069977 3889.360107 131.085907 15719.400391 133.101212 32982.921875 135.107391 4460.22998 135.116852 57932.570312 137.095947 4447.950195 137.132721 3396.929932 143.085693 7092.419922 145.101227 30024.699219 147.116852 43697.660156 149.132553 64207.460938 151.111832 12610.919922 157.101212 8721.5 158.080994 20723.980469 159.116821 39051.0 161.132523 34309.519531 163.111542 9330.969727 163.148132 25376.380859 165.127396 6995.259766 167.142715 11283.990234 171.116379 8588.530273 172.096558 7397.649902 173.132523 20070.869141 175.1483 20584.919922 177.12738 30357.109375 177.163513 12191.660156 185.132706 11304.629883 186.112076 3144.219971 187.148285 25784.310547 189.163788 20258.689453 191.142731 14672.540039 193.16011 2972.280029 199.14798 12652.959961 201.163818 17909.970703 203.179459 17707.369141 205.158478 8174.319824 212.128433 3647.459961 212.164368 16957.699219 213.16452 42102.71875 215.179947 17890.410156 217.159775 3646.580078 217.195129 12423.129883 219.173615 5097.439941 226.143875 9624.219727 227.179382 24022.699219 229.195236 13789.480469 230.175415 8289.740234 231.158188 74046.851562 231.210602 6066.279785 238.14415 5576.810059 240.159119 10258.570312 241.19516 21281.849609 243.210236 8795.69043 245.189453 6530.069824 245.226532 3729.899902 252.158875 14595.839844 253.195328 6995.950195 254.174744 5283.209961 255.208664 3228.26001 259.206177 6939.819824 266.1745 6842.870117 267.211365 6191.970215 268.188934 3550.73999 278.174072 2862.810059 280.190277 6385.049805 293.115631 2797.560059 294.205627 6015.459961 306.207581 5867.370117 308.221313 4625.410156 318.573914 2576.77002 320.22113 7140.879883 323.273224 164592.125 334.236053 4376.100098 341.2836 165242.65625 398.305603 10795.589844 416.315674 335886.125 646.511963 5532.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016291273 PEPMASS=668.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H63NO7/c1-26(14-19-33(40)39-25-35(43)44)30-17-18-31-29-16-15-27-24-28(20-22-37(27,2)32(29)21-23-38(30,31)3)46-36(45)13-11-9-7-5-4-6-8-10-12-34(41)42/h26-32H,4-25H2,1-3H3,(H,39,40)(H,41,42)(H,43,44)/t26-,27?,28-,29+,30-,31+,32+,37+,38-/m1/s1 INCHIAUX=YZJHUPSGRBPKHW-QNWREDLPSA-N PUBMED=GLCA_BA.mzML:scan:3158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291273 SCANS=10062 51.5574 1639.140015 59.412762 1630.420044 74.271873 2804.439941 75.354729 1922.430054 92.550911 4008.090088 100.265289 2083.429932 123.091614 2503.590088 129.102692 2462.52002 130.09346 2247.659912 137.638428 2011.349976 253.139862 15940.879883 262.362305 2511.939941 336.095306 2222.0 438.296417 23219.210938 439.408478 2496.070068 668.449097 43536.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016291275 PEPMASS=716.546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO7/c1-31(19-24-38(45)44-30-40(48)49)35-22-23-36-34-21-20-32-29-33(25-27-42(32,2)37(34)26-28-43(35,36)3)51-41(50)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-39(46)47/h31-37H,4-30H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/t31-,32?,33-,34+,35-,36+,37+,42+,43-/m1/s1 INCHIAUX=YYKUNCTWFWXLRX-FHWOEJKTSA-N PUBMED=GLCA_BA.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291275 SCANS=10063 55.476219 2191.899902 57.070431 1908.579956 60.87188 1920.349976 66.89975 1874.310059 67.054871 4543.779785 68.034691 2332.139893 76.040077 19602.910156 79.054916 3132.840088 81.070717 17041.099609 83.086113 4272.75 85.065422 3785.199951 89.360458 2277.159912 90.055603 33304.378906 91.054497 3444.310059 92.551147 8817.599609 93.070297 10900.889648 94.576431 2940.790039 95.086121 16207.709961 97.101181 2874.439941 105.070168 9298.969727 107.085876 21376.650391 109.101562 15214.870117 112.076317 2744.340088 119.085747 10767.019531 119.202248 2277.77002 121.10157 20050.060547 123.080887 2466.790039 123.091522 3920.050049 123.116997 5027.319824 131.085388 5428.75 133.101212 16450.330078 135.116806 22893.019531 139.111694 2848.649902 145.101562 12282.219727 147.117218 17221.320312 149.132706 21973.029297 151.111313 5310.950195 157.101349 5706.830078 158.081299 6734.879883 159.117172 20011.410156 161.132568 18382.289062 163.111679 3783.340088 163.147858 9017.94043 165.884674 2339.97998 171.116882 6071.700195 172.096558 5410.52002 173.132477 10773.099609 175.148026 8190.299805 177.12706 13267.280273 177.16362 6543.689941 184.215652 2252.48999 185.132401 7828.22998 187.148102 9059.900391 189.163788 9603.019531 191.14389 5461.060059 199.148224 7081.029785 201.163559 9335.740234 203.179871 6807.200195 205.159912 2621.75 206.723312 2533.719971 213.16452 12532.110352 215.17981 8511.370117 217.194107 5169.060059 219.210464 2380.219971 226.144424 3821.860107 227.179657 10321.669922 229.193939 7214.319824 231.173981 3775.919922 231.213272 2806.280029 241.19487 7666.529785 245.189438 2527.02002 252.159271 4314.740234 254.175064 4433.899902 301.237701 13197.75 320.221832 3569.189941 323.23584 3100.25 323.273621 59405.5 341.28363 61921.898438 398.30426 6379.97998 416.259003 4455.169922 416.315674 95969.539062 430.331421 23716.150391 432.574585 3094.75 656.191528 2520.820068 727.228455 2985.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016291277 PEPMASS=733.574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO7/c1-31(19-24-38(45)44-30-40(48)49)35-22-23-36-34-21-20-32-29-33(25-27-42(32,2)37(34)26-28-43(35,36)3)51-41(50)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-39(46)47/h31-37H,4-30H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/t31-,32?,33-,34+,35-,36+,37+,42+,43-/m1/s1 INCHIAUX=YYKUNCTWFWXLRX-FHWOEJKTSA-N PUBMED=GLCA_BA.mzML:scan:3284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291277 SCANS=10064 56.24229 2024.48999 60.178501 1935.459961 61.629341 1925.209961 76.040009 14717.950195 76.043449 2488.72998 76.583687 2093.709961 81.070251 4863.189941 92.552963 4396.060059 93.07029 4541.52002 95.085793 6513.399902 107.085388 3648.290039 109.10144 4032.439941 115.940292 2615.790039 119.0858 3300.370117 121.101158 7824.439941 121.750168 2192.120117 123.092003 11489.259766 131.085632 3011.909912 133.101624 4898.899902 135.116531 8021.310059 140.280548 2372.649902 147.116837 6573.169922 149.132324 4975.97998 158.081161 4640.399902 159.117157 3067.469971 161.132538 4005.02002 163.147827 5821.069824 166.7061 2509.929932 173.131958 5169.569824 175.148148 2748.620117 177.127548 2722.139893 199.148895 2563.669922 213.163971 4661.529785 215.180283 2850.159912 227.17804 3736.860107 241.195969 2874.570068 252.159317 2376.449951 259.564758 2676.639893 287.221985 9268.110352 297.766602 2638.52002 323.273499 21068.419922 341.284821 19565.970703 362.81308 2735.550049 398.307129 2707.209961 416.315735 57583.320312 550.876343 2591.469971 657.808777 2750.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016291279 PEPMASS=702.531 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Hexadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H71NO7/c1-30(18-23-37(44)43-29-39(47)48)34-21-22-35-33-20-19-31-28-32(24-26-41(31,2)36(33)25-27-42(34,35)3)50-40(49)17-15-13-11-9-7-5-4-6-8-10-12-14-16-38(45)46/h30-36H,4-29H2,1-3H3,(H,43,44)(H,45,46)(H,47,48)/t30-,31?,32-,33+,34-,35+,36+,41+,42-/m1/s1 INCHIAUX=NKNXVRINRGDUAE-XQIVKDONSA-N PUBMED=GLCA_BA.mzML:scan:3222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291279 SCANS=10065 55.055222 2221.52002 55.675259 1810.119995 58.795681 1688.23999 60.256741 1946.329956 61.53529 1872.170044 63.836071 1589.569946 67.054932 1982.76001 68.526947 2171.649902 69.023659 2197.889893 69.070648 4565.189941 76.039963 5926.77002 81.07029 3631.080078 83.086113 3378.080078 92.549004 12286.599609 92.555321 6971.370117 93.070518 5610.25 95.086159 11925.870117 97.101608 4685.649902 99.765038 2140.830078 105.070099 2111.909912 107.085777 7542.939941 109.101448 7558.350098 119.085281 2791.110107 121.101151 8276.070312 123.091873 5938.640137 123.117157 3472.879883 125.095947 2413.070068 133.101196 3106.47998 135.11673 16075.339844 145.101135 4918.350098 147.116806 5018.890137 149.132294 6549.950195 153.126373 2707.439941 161.132919 3231.409912 163.148315 4801.160156 166.802155 2097.110107 177.127151 4284.589844 187.148056 2833.669922 205.194672 5969.620117 213.163483 2949.860107 215.179703 3797.530029 223.206497 4238.450195 227.179474 3008.0 241.193985 2392.620117 251.199631 3276.659912 268.226562 3046.310059 268.889465 2297.25 280.226776 21231.529297 287.221466 51482.171875 298.238098 6679.149902 308.220825 8871.450195 319.262573 6991.939941 323.2724 11221.570312 326.232239 31190.269531 340.253143 2432.969971 341.283173 9065.879883 416.270477 2837.75 416.317017 22161.140625 534.255859 2798.040039 572.490479 2591.48999 718.753906 2760.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016291282 PEPMASS=702.532 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Hexadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H71NO7/c1-30(18-23-37(44)43-29-39(47)48)34-21-22-35-33-20-19-31-28-32(24-26-41(31,2)36(33)25-27-42(34,35)3)50-40(49)17-15-13-11-9-7-5-4-6-8-10-12-14-16-38(45)46/h30-36H,4-29H2,1-3H3,(H,43,44)(H,45,46)(H,47,48)/t30-,31?,32-,33+,34-,35+,36+,41+,42-/m1/s1 INCHIAUX=NKNXVRINRGDUAE-XQIVKDONSA-N PUBMED=GLCA_BA.mzML:scan:3280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291282 SCANS=10066 52.37764 2233.790039 55.055012 6801.209961 67.055069 14704.639648 69.070488 11841.660156 70.872963 2466.889893 76.035713 4878.890137 76.040077 158112.28125 79.05484 12703.849609 79.884377 2423.610107 79.900513 2403.409912 81.066193 3650.669922 81.070633 53770.128906 83.086197 19874.800781 85.065514 23301.109375 91.054619 13767.94043 92.553047 9280.650391 93.07045 50236.640625 95.086121 75825.976562 95.092216 4660.049805 97.065063 3740.639893 97.101692 7434.589844 99.080963 5855.100098 104.070747 3626.070068 105.07029 36621.648438 107.085983 77758.40625 108.124573 2409.600098 109.065018 3011.73999 109.101608 61742.960938 111.080757 12059.5 111.117073 3098.780029 112.075958 8679.830078 114.055023 4698.419922 117.069992 8897.75 119.085793 42794.730469 121.101463 78023.726562 123.080627 5855.109863 123.09169 6558.25 123.117088 28020.550781 125.096123 11382.030273 126.092117 3234.0 129.069824 4761.910156 131.085754 26970.429688 133.101349 63491.949219 135.080856 3504.360107 135.116898 99762.820312 137.09613 9135.459961 137.132401 7443.700195 139.111557 5733.600098 143.085297 13675.889648 144.093842 3243.899902 145.101196 45767.429688 147.116852 72108.078125 149.096024 6486.439941 149.132614 78047.65625 151.111893 17483.320312 153.126602 3717.179932 155.084579 2681.02002 157.10141 16812.550781 158.081161 33428.929688 159.116867 70141.023438 161.120331 5085.52002 161.132614 61495.351562 163.111893 22116.839844 163.148148 48107.988281 165.12735 8748.070312 167.353104 2776.139893 171.116959 16510.140625 172.097015 10238.269531 173.13266 35786.78125 175.148224 37420.730469 177.12735 46144.941406 177.163849 27379.570312 179.142822 7382.600098 184.098007 3697.120117 185.132431 19178.269531 187.148041 51680.371094 189.163696 41892.691406 191.143051 25875.699219 193.158417 4117.740234 198.11232 4307.0 199.148666 24671.689453 200.127625 4934.720215 201.164001 34423.359375 203.179214 26473.5 205.160065 12704.540039 205.194809 9736.030273 212.129044 5793.529785 213.163712 61680.570312 215.179031 32154.339844 217.159698 6263.549805 217.194962 26572.019531 219.17424 8959.05957 223.20549 5448.75 224.128769 5206.200195 226.143417 17465.339844 227.179001 39045.429688 229.194275 17375.880859 231.173904 13908.75 231.210358 7948.890137 233.190506 7595.040039 238.143723 9175.080078 239.179092 4217.399902 240.15976 15058.580078 241.195114 30901.089844 243.211212 11203.169922 245.189957 17184.529297 252.158813 23059.089844 253.19545 6017.509766 254.174683 11850.969727 255.210358 7610.629883 257.224762 3480.149902 259.204498 9273.450195 266.174194 15602.950195 267.21167 13529.400391 268.189453 5339.620117 268.962738 3293.209961 280.191193 9753.280273 281.227875 4088.080078 283.239471 2876.98999 287.221497 93352.367188 294.206207 7471.299805 297.256775 6573.660156 299.272186 4521.72998 306.206573 9410.549805 308.222778 7201.299805 320.221802 10668.740234 323.273163 266901.5 334.237885 11684.049805 341.28363 250983.859375 355.724274 2978.310059 370.309265 6063.97998 380.742554 3038.469971 398.305389 27513.890625 416.315887 490203.9375 476.513184 2870.209961 718.774841 3591.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016291284 PEPMASS=761.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Nonadecanedioic acid (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C45H77NO7/c1-33(21-26-40(47)46-32-42(50)51)37-24-25-38-36-23-22-34-31-35(27-29-44(34,2)39(36)28-30-45(37,38)3)53-43(52)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-41(48)49/h33-39H,4-32H2,1-3H3,(H,46,47)(H,48,49)(H,50,51)/t33-,34?,35-,36+,37-,38+,39+,44+,45-/m1/s1 INCHIAUX=XYXQJBQGCHEMQD-PFRSUQJFSA-N PUBMED=GLCA_BA.mzML:scan:3378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291284 SCANS=10067 53.88229 1718.47998 58.157169 1980.969971 81.07058 2580.550049 92.551903 4100.189941 95.086037 4992.959961 104.071083 21543.980469 123.083008 2779.98999 123.091881 41891.238281 124.095108 7162.759766 135.117325 2482.439941 147.117157 4853.450195 149.799942 2289.77002 158.663834 2427.100098 159.116745 3523.580078 163.145523 3017.72998 177.126968 3924.01001 213.165009 3538.060059 323.271667 13029.160156 341.283234 8875.879883 416.314178 7843.459961 444.346436 20346.460938 659.718079 3167.919922 761.583557 3080.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016291286 PEPMASS=674.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Tetradecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO7/c1-28(16-21-35(42)41-27-37(45)46)32-19-20-33-31-18-17-29-26-30(22-24-39(29,2)34(31)23-25-40(32,33)3)48-38(47)15-13-11-9-7-5-4-6-8-10-12-14-36(43)44/h28-34H,4-27H2,1-3H3,(H,41,42)(H,43,44)(H,45,46)/t28-,29?,30-,31+,32-,33+,34+,39+,40-/m1/s1 INCHIAUX=BXBDAOYOOJUTEL-DYVKWMAISA-N PUBMED=GLCA_BA.mzML:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291286 SCANS=10068 60.135422 1856.98999 67.054863 2864.98999 76.040222 16294.330078 81.070282 7452.689941 83.086327 2847.290039 85.065071 3126.840088 88.175591 1872.469971 89.013588 2103.169922 90.055603 2837.280029 92.550797 12398.75 93.070084 4951.060059 93.85656 2096.889893 95.086014 10418.299805 104.071037 17622.970703 105.070137 3052.580078 107.085587 8474.629883 109.101509 5087.77002 111.360268 2079.649902 111.995522 2524.350098 117.880287 2184.26001 119.085564 6726.040039 121.101631 12829.790039 123.091843 3678.810059 123.116997 3659.199951 133.101013 4391.430176 135.116989 13855.80957 137.096161 2466.179932 137.518997 1991.430054 138.060181 2103.340088 139.167007 2491.780029 145.101044 8095.009766 147.116287 8184.680176 149.132645 10654.75 151.112473 2433.540039 153.315704 2202.47998 158.081253 4283.279785 159.116776 7070.129883 161.132401 9724.660156 163.148102 7713.839844 171.115768 3346.02002 173.132324 6513.129883 175.148117 4017.679932 177.12764 6132.080078 177.163864 5972.109863 187.147705 6650.410156 189.16394 2969.120117 191.142441 2776.810059 199.14888 2586.419922 201.16391 6029.689941 203.179886 3156.350098 211.096527 2923.73999 213.163849 8481.30957 215.179169 3592.199951 221.57518 2225.219971 227.179077 5298.160156 231.174896 2787.870117 239.091156 6667.290039 240.196198 18173.109375 241.197861 13666.280273 243.211685 2371.590088 245.189346 2707.26001 258.207001 5545.279785 259.187836 11858.19043 259.212982 3289.379883 323.273346 35595.421875 341.283081 30073.820312 398.305115 4340.810059 416.315979 58611.980469 430.330872 3983.830078 444.345459 9426.44043 584.389648 2653.01001 584.99292 2580.860107 647.210632 2730.429932 685.429199 2581.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016291288 PEPMASS=562.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Adipic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO7/c1-20(8-13-27(34)33-19-29(37)38)24-11-12-25-23-10-9-21-18-22(40-30(39)7-5-4-6-28(35)36)14-16-31(21,2)26(23)15-17-32(24,25)3/h20-26H,4-19H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)/t20-,21?,22-,23+,24-,25+,26+,31+,32-/m1/s1 INCHIAUX=MVKQLTFOQHFMBW-IAWNTFAUSA-N PUBMED=GLCA_BA.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291288 SCANS=10069 53.18578 1668.790039 53.376122 1987.0 55.054958 3180.790039 56.145061 1671.349976 57.301781 1512.77002 58.06591 3371.75 66.673187 2089.699951 67.054901 4336.399902 67.203957 2068.73999 69.070618 4520.850098 74.060867 20722.230469 74.787331 2163.570068 75.063828 3501.580078 75.898643 1652.890015 76.036163 2660.590088 76.040077 33401.398438 79.054657 3068.25 79.656731 1848.290039 81.070763 12241.219727 81.749397 1874.920044 83.04969 2996.679932 83.086121 5765.850098 84.081459 6722.899902 85.065468 10199.30957 86.097076 4714.899902 89.250069 2090.51001 91.054764 2629.290039 92.550903 6892.790039 93.070374 14211.55957 95.086121 20619.669922 96.089783 2144.040039 97.065582 2288.199951 97.101448 2976.850098 100.076569 2414.889893 101.024239 2493.070068 101.060349 12614.200195 103.087044 34111.699219 104.084137 1972.160034 104.090286 6988.640137 105.070267 10360.459961 107.0858 18895.660156 109.101448 12909.410156 111.044228 6620.680176 111.080299 2090.47998 112.075684 8727.669922 114.055321 2536.969971 114.091591 3607.189941 119.085709 8670.969727 121.101334 22670.039062 123.091873 149854.390625 123.116814 6002.290039 124.095383 22557.890625 127.086861 27728.550781 128.070618 8811.849609 128.090179 12296.870117 129.054932 17294.519531 129.102142 11601.110352 131.085648 5498.189941 133.100967 17301.300781 135.116806 29153.140625 136.119598 3086.469971 137.133026 2288.26001 140.070084 10055.110352 141.065964 4940.930176 143.084717 3134.219971 145.097183 35748.621094 146.081573 4179.0 146.100922 12528.139648 147.065094 32840.96875 147.104492 3060.969971 147.11676 16889.550781 148.120407 2280.330078 149.132446 23785.25 151.111938 4015.52002 152.946899 1911.780029 157.100861 4533.990234 158.080887 22035.109375 159.116714 18865.679688 160.119675 2250.179932 161.132065 17012.740234 163.147903 12018.55957 165.126099 2918.939941 167.08139 7411.430176 168.065659 7579.560059 168.084793 2841.379883 171.116013 4203.350098 172.097 5804.359863 173.132935 11325.0 175.14801 7927.069824 176.150742 2444.27002 177.127151 10815.509766 177.163788 7464.140137 185.133102 6098.02002 186.076294 30747.859375 186.789124 2194.580078 187.147995 13472.549805 189.163971 11528.320312 191.143127 6632.180176 199.147644 4068.840088 201.16391 10859.709961 203.17955 4642.689941 204.087082 13455.110352 205.157623 4328.799805 213.16362 19355.689453 215.179535 9107.360352 217.194626 3709.899902 226.144104 2845.959961 227.178986 11469.370117 229.194733 6962.200195 231.173386 2587.76001 231.209824 2187.01001 238.144516 3140.389893 240.158875 3472.830078 241.194626 8759.099609 243.209351 2264.959961 245.18956 3074.01001 252.158646 5308.459961 255.207443 2716.600098 261.213959 2055.189941 266.175598 2271.919922 267.20993 3156.959961 280.189301 2993.570068 306.206909 2616.969971 323.273041 69975.15625 324.275604 10142.139648 325.278412 12097.089844 341.243774 3803.879883 341.2836 63002.390625 341.325073 3618.629883 342.286285 8840.799805 343.290802 8274.990234 372.318939 3311.679932 398.305786 4974.689941 399.307343 6560.47998 400.308594 5874.609863 416.259583 4984.970215 416.315521 126934.976562 416.358063 2375.060059 417.318726 8384.0 418.321686 14337.269531 444.360107 3420.189941 445.366974 5251.189941 463.377899 4653.299805 544.403625 3446.47998 562.465088 5746.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016291290 PEPMASS=562.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Adipic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H51NO7/c1-20(8-13-27(34)33-19-29(37)38)24-11-12-25-23-10-9-21-18-22(40-30(39)7-5-4-6-28(35)36)14-16-31(21,2)26(23)15-17-32(24,25)3/h20-26H,4-19H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)/t20-,21?,22-,23+,24-,25+,26+,31+,32-/m1/s1 INCHIAUX=MVKQLTFOQHFMBW-IAWNTFAUSA-N PUBMED=GLCA_BA.mzML:scan:3065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291290 SCANS=10070 55.465469 1566.439941 62.489639 6104.390137 67.055069 5356.799805 69.070503 2977.439941 70.692528 2140.840088 76.040001 9682.360352 79.055038 5359.950195 81.070488 19159.210938 83.086037 3837.149902 85.065369 6105.939941 87.04467 8236.990234 90.055618 128096.476562 91.054779 3720.850098 92.550873 8626.330078 93.07048 12932.400391 95.086113 23030.730469 97.1017 4437.609863 101.023529 2821.110107 101.060188 2156.969971 101.071762 2399.51001 104.07106 60598.820312 105.07032 11031.389648 107.085907 23995.800781 109.101341 18540.240234 111.044617 2039.27002 111.080711 3333.389893 115.039436 17064.039062 115.0867 2562.610107 117.070221 3095.110107 119.085732 13537.009766 121.101357 21470.179688 123.082077 4574.350098 123.091957 39067.070312 123.117279 8784.959961 127.087029 17483.789062 128.070343 2787.550049 128.090469 3701.26001 129.054565 4425.049805 129.102417 7084.339844 131.085907 6320.169922 133.049774 8754.570312 133.101547 16048.759766 135.080719 3160.47998 135.116806 29390.910156 143.085266 2238.570068 145.100845 14891.75 147.065018 3183.090088 147.116547 20465.720703 149.132736 21670.369141 151.112015 4811.560059 153.128433 2633.159912 157.101685 6976.080078 158.08107 2581.580078 159.117111 23191.730469 161.132477 16941.990234 162.390411 1996.23999 163.111923 4957.419922 163.147781 15978.049805 167.08168 4565.379883 168.083984 2255.27002 171.116974 5344.919922 172.097137 4583.319824 173.09198 2774.919922 173.132736 10984.070312 175.148499 8832.299805 177.12738 15788.450195 177.164429 8269.169922 185.13298 6656.22998 186.112686 3675.429932 187.147964 16195.540039 189.164215 7791.879883 191.143234 10166.320312 193.085587 3583.320068 199.148758 8769.200195 201.163803 13667.259766 203.179581 7452.799805 205.159531 5240.109863 213.163559 22107.5 215.178955 10927.339844 217.196335 6438.649902 221.080994 2823.149902 227.179535 13925.129883 229.194931 6423.720215 231.17511 6048.220215 239.092026 6448.120117 241.194138 12388.790039 243.210251 2517.48999 252.161591 2755.889893 254.174835 3971.310059 257.10379 4902.430176 266.175568 6676.75 267.209167 3331.149902 294.207306 3285.23999 323.273041 80377.257812 323.309937 4014.320068 324.275635 11701.5 341.283783 72692.539062 341.324768 3926.790039 342.287384 8119.089844 347.115662 2249.469971 358.663971 2160.219971 398.306458 9750.299805 416.316101 20092.800781 417.319336 37811.019531 430.271729 3473.179932 430.285675 1790.390015 430.331573 124098.921875 444.348297 27845.289062 516.365967 2998.26001 562.408447 116003.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016291292 PEPMASS=730.562 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO7/c1-32(20-25-39(46)45-31-41(49)50)36-23-24-37-35-22-21-33-30-34(26-28-43(33,2)38(35)27-29-44(36,37)3)52-42(51)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-40(47)48/h32-38H,4-31H2,1-3H3,(H,45,46)(H,47,48)(H,49,50)/t32-,33?,34-,35+,36-,37+,38+,43+,44-/m1/s1 INCHIAUX=DVLYUUGSUGYPQZ-CFFPNZTLSA-N PUBMED=GLCA_BA.mzML:scan:3380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291292 SCANS=10071 51.75882 1944.030029 57.393028 2336.469971 67.054909 5526.890137 69.070557 2675.560059 76.040108 19573.570312 77.557579 2259.030029 79.054771 2852.209961 81.070541 16770.509766 83.086197 5958.890137 85.065269 5285.75 91.054672 4739.339844 92.551338 19646.949219 93.070671 13171.099609 95.086166 21064.490234 97.921043 2623.209961 104.071007 82331.476562 105.07016 9620.450195 107.085823 21333.199219 109.101624 18067.679688 111.08078 4459.700195 119.085419 10481.169922 121.10144 18172.019531 123.11702 6560.470215 131.085526 7830.060059 133.101074 13772.009766 135.116806 26238.660156 143.085724 2906.639893 145.101471 16061.820312 147.116852 17773.400391 149.132523 20539.490234 151.111465 7045.0 156.461868 2409.73999 157.101151 4655.379883 158.080994 3220.080078 159.116898 20608.509766 161.13237 18687.599609 163.14801 10784.5 165.127548 3108.199951 171.116608 5678.290039 173.132401 11929.849609 175.147964 9234.679688 177.127609 10833.820312 177.163727 9612.580078 180.68779 2695.879883 185.132233 8316.830078 186.11232 5241.299805 187.148575 17194.050781 189.163132 11046.589844 191.142838 7280.02002 199.147903 6225.220215 201.163483 7113.189941 203.179855 5845.790039 213.164474 17798.75 215.17981 7424.680176 217.194717 4733.410156 227.179321 8810.370117 229.19429 5868.160156 231.175049 4532.029785 241.194489 8227.799805 245.189484 3545.419922 254.175522 4019.51001 255.20961 2670.860107 267.210419 5874.830078 280.190369 3113.090088 287.220673 9197.709961 296.256836 4369.080078 297.260864 5958.279785 315.250977 5897.899902 323.273346 66782.757812 341.2836 49286.929688 398.305115 7943.600098 416.315796 58219.011719 444.347748 61027.910156 554.140747 2808.969971 718.704529 3091.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016291294 PEPMASS=752.543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO7/c1-32(20-25-39(46)45-31-41(49)50)36-23-24-37-35-22-21-33-30-34(26-28-43(33,2)38(35)27-29-44(36,37)3)52-42(51)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-40(47)48/h32-38H,4-31H2,1-3H3,(H,45,46)(H,47,48)(H,49,50)/t32-,33?,34-,35+,36-,37+,38+,43+,44-/m1/s1 INCHIAUX=DVLYUUGSUGYPQZ-CFFPNZTLSA-N PUBMED=GLCA_BA.mzML:scan:3390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291294 SCANS=10072 51.68475 1926.839966 52.64502 1848.939941 68.14183 2294.27002 86.46875 2081.22998 92.553673 3267.02002 337.234344 15969.839844 438.298004 22885.849609 574.621338 2983.659912 718.084656 3920.389893 752.543579 34518.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016291296 PEPMASS=747.589 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO7/c1-32(20-25-39(46)45-31-41(49)50)36-23-24-37-35-22-21-33-30-34(26-28-43(33,2)38(35)27-29-44(36,37)3)52-42(51)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-40(47)48/h32-38H,4-31H2,1-3H3,(H,45,46)(H,47,48)(H,49,50)/t32-,33?,34-,35+,36-,37+,38+,43+,44-/m1/s1 INCHIAUX=DVLYUUGSUGYPQZ-CFFPNZTLSA-N PUBMED=GLCA_BA.mzML:scan:3336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291296 SCANS=10073 50.66227 1814.560059 54.3078 1904.77002 67.054749 3735.320068 72.594681 1961.130005 76.039688 2678.76001 77.353363 2333.320068 81.070511 6288.069824 83.086014 3979.310059 83.242188 2189.48999 85.065308 2274.77002 90.055603 77681.6875 92.547943 7037.240234 92.554314 13069.389648 93.07048 6617.22998 95.086349 12331.490234 105.070381 7351.939941 107.085823 12777.679688 109.101341 11234.969727 111.080833 2718.560059 112.423309 2610.639893 117.462563 2283.100098 119.085518 9195.330078 121.101486 9749.450195 125.096001 2233.429932 131.084991 3924.47998 133.100967 10813.849609 135.116776 15429.889648 137.131317 2217.01001 145.101044 9017.480469 147.116776 9472.959961 149.044952 2266.909912 149.132767 11571.929688 151.111893 6485.589844 159.116821 14881.69043 161.132416 9085.150391 163.147949 9079.969727 165.127441 3669.360107 171.11734 4012.179932 172.09642 3699.469971 173.132217 5712.870117 175.148041 5057.850098 177.127365 9197.900391 177.163757 4829.439941 185.132523 4714.430176 187.147903 7707.560059 189.163559 4555.0 199.147781 3401.419922 201.164246 4451.120117 203.179962 5526.189941 209.124893 2522.429932 213.163345 11887.349609 215.180527 5904.299805 227.17894 5046.819824 241.195297 4801.540039 251.091064 11679.540039 252.158966 2642.090088 253.195648 2911.72998 268.184143 2519.550049 269.102234 2883.959961 287.221191 14937.519531 323.273529 48810.480469 341.283813 43661.511719 370.311493 3124.320068 398.30426 5995.160156 416.317688 14605.769531 430.331726 132145.65625 509.674835 2808.409912 567.019226 2864.110107 636.41748 2773.399902 718.780518 4530.52002 747.497559 3470.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016291299 PEPMASS=618.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Sebacic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO7/c1-24(12-17-31(38)37-23-33(41)42)28-15-16-29-27-14-13-25-22-26(18-20-35(25,2)30(27)19-21-36(28,29)3)44-34(43)11-9-7-5-4-6-8-10-32(39)40/h24-30H,4-23H2,1-3H3,(H,37,38)(H,39,40)(H,41,42)/t24-,25?,26-,27+,28-,29+,30+,35+,36-/m1/s1 INCHIAUX=NSRHXLRAMFISCJ-XUVKNYRXSA-N PUBMED=GLCA_BA.mzML:scan:3108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291299 SCANS=10074 55.055 8738.780273 56.25985 2084.25 61.11404 1841.050049 67.055077 17425.220703 69.070702 15786.019531 71.08625 2326.310059 76.035652 2772.439941 76.040077 101518.257812 79.054901 13675.669922 81.066147 3991.189941 81.070618 54113.480469 83.086311 21742.429688 85.065361 13602.120117 85.508652 2889.909912 86.096916 3262.439941 86.793472 2223.25 91.054733 9542.660156 92.548729 5796.709961 92.554749 5136.399902 93.065117 3657.860107 93.070419 37368.121094 93.174873 2369.580078 95.08609 63359.589844 95.476463 2393.649902 97.065193 8879.799805 97.101624 10894.629883 104.860924 2254.659912 105.070374 25605.089844 107.085938 65247.96875 107.931847 2280.48999 109.101669 44935.519531 111.080627 7588.790039 111.117203 3918.100098 112.076141 5726.700195 117.070152 5626.209961 119.0858 26617.140625 119.350082 2772.810059 121.101486 76647.53125 121.110367 4044.280029 123.080788 6689.47998 123.091782 29198.380859 123.116821 20007.810547 125.096092 5111.200195 128.070267 3038.350098 129.101883 3098.949951 131.085678 20490.230469 133.101288 39826.851562 135.116898 76096.53125 137.0961 9208.179688 137.132568 5593.140137 139.111938 20738.25 143.085739 6281.649902 145.101364 30960.869141 147.116898 45224.160156 149.096085 6873.890137 149.132538 68218.578125 151.111588 14409.700195 151.147446 3521.969971 156.882614 2479.22998 157.101379 8842.990234 158.081528 24411.609375 159.116913 43927.710938 161.132385 38271.789062 163.111526 12807.740234 163.148071 34327.671875 165.127182 6577.700195 167.144104 5300.22998 171.116821 10487.75 172.096817 8066.810059 173.132706 21828.570312 175.147873 22611.470703 177.12738 38269.609375 177.163864 16979.720703 179.142822 4294.740234 185.11705 5270.5 185.132996 11275.790039 186.112671 3055.820068 187.148438 33804.878906 189.126923 2772.030029 189.163742 28258.419922 191.143082 16717.189453 191.180328 4361.47998 193.159073 4139.080078 198.113403 2759.879883 199.147369 14243.290039 200.129242 3266.879883 201.163864 23263.349609 203.127777 86965.382812 203.146729 4124.799805 203.178925 21015.800781 205.158813 10695.120117 212.127777 4806.700195 213.163605 43780.941406 215.178665 19177.070312 217.159515 4706.419922 217.194443 15244.459961 219.174545 5197.490234 226.143524 14140.169922 227.179413 32906.851562 229.194443 13143.219727 231.175201 10970.25 231.210907 8413.69043 233.189713 3757.070068 234.149033 3137.850098 238.143631 6914.939941 239.091293 5182.399902 240.159149 13717.980469 241.195251 19731.789062 243.210892 7819.870117 245.189545 9176.80957 252.159546 18842.720703 253.195724 4478.990234 254.174561 6550.720215 255.210876 5696.850098 257.174744 79416.976562 259.205292 5058.129883 266.175903 8149.629883 267.210693 9216.099609 268.190948 5015.740234 269.227448 3125.050049 271.189362 12037.929688 280.191528 8624.709961 281.227478 3446.560059 292.191498 3183.969971 294.206085 8021.72998 299.273285 2731.330078 301.201172 60666.96875 301.235718 6749.72998 306.206665 7792.560059 308.222076 3386.429932 313.237732 7695.109863 315.214294 5065.240234 320.220978 6770.310059 323.273315 178716.015625 327.253265 66909.59375 334.235931 4668.419922 341.283783 165215.6875 343.326996 2636.379883 357.264221 5352.52002 365.995178 2254.209961 370.311157 3729.02002 371.279572 27208.369141 398.305573 19833.789062 398.350586 3966.199951 416.315887 354510.46875 436.844635 2522.51001 583.41864 7893.450195 618.476868 5162.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016291301 PEPMASS=758.594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Eicosanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO7/c1-34(22-27-41(48)47-33-43(51)52)38-25-26-39-37-24-23-35-32-36(28-30-45(35,2)40(37)29-31-46(38,39)3)54-44(53)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-42(49)50/h34-40H,4-33H2,1-3H3,(H,47,48)(H,49,50)(H,51,52)/t34-,35?,36-,37+,38-,39+,40+,45+,46-/m1/s1 INCHIAUX=VUQLSYLTQBAVAE-AXTROJDXSA-N PUBMED=GLCA_BA.mzML:scan:3534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291301 SCANS=10075 58.240299 2018.650024 75.762032 1921.349976 76.039932 9770.94043 78.603912 1818.420044 81.070389 3634.429932 86.146423 2342.899902 92.550667 5455.259766 93.070343 2576.459961 94.051193 2259.290039 95.086082 5589.759766 97.101677 2037.199951 105.070396 2474.060059 107.085861 6502.529785 109.101288 5404.910156 119.085876 3863.689941 121.101547 6433.490234 131.085281 2428.629883 133.101593 4993.75 135.11673 9753.580078 145.100754 3751.919922 147.117142 6151.529785 149.132309 6350.140137 156.694199 2080.590088 159.117111 4698.879883 163.148987 2847.969971 173.133408 3460.879883 175.14743 3199.929932 177.127045 3113.189941 187.148209 4742.350098 189.16481 3088.0 199.148163 2710.709961 213.162888 3523.75 227.177795 3338.830078 243.507217 2866.26001 248.961517 2374.320068 298.505585 2405.699951 323.273254 17927.419922 341.284119 20681.300781 358.671387 2337.669922 373.594299 3183.669922 416.31665 33363.789062 582.742432 2595.97998 702.921692 3100.25 END IONS BEGIN IONS TITLE=CCMSLIB00016291303 PEPMASS=780.576 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=glycolithocholic acid_Eicosanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO7/c1-34(22-27-41(48)47-33-43(51)52)38-25-26-39-37-24-23-35-32-36(28-30-45(35,2)40(37)29-31-46(38,39)3)54-44(53)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-42(49)50/h34-40H,4-33H2,1-3H3,(H,47,48)(H,49,50)(H,51,52)/t34-,35?,36-,37+,38-,39+,40+,45+,46-/m1/s1 INCHIAUX=VUQLSYLTQBAVAE-AXTROJDXSA-N PUBMED=GLCA_BA.mzML:scan:3539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291303 SCANS=10076 54.09903 1893.439941 56.813278 2049.080078 74.315811 2114.709961 92.552681 5100.0 103.903061 2140.429932 123.091682 5218.0 126.383911 2657.530029 128.677109 2574.01001 129.426804 2209.219971 129.670792 2227.100098 307.263458 4969.669922 342.910278 2404.73999 365.267151 17620.900391 438.29837 24815.820312 512.398621 2781.939941 780.575623 29400.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016291305 PEPMASS=706.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H61NO9S/c1-24(12-15-31(39)37-20-21-47(43,44)45)27-13-14-28-34-29(17-19-36(27,28)3)35(2)18-16-26(22-25(35)23-30(34)38)46-33(42)11-9-7-5-4-6-8-10-32(40)41/h24-30,34,38H,4-23H2,1-3H3,(H,37,39)(H,40,41)(H,43,44,45)/t24-,25+,26-,27-,28+,29+,30-,34+,35+,36-/m1/s1 INCHIAUX=CSJYOESDUCLLCK-ZUEUFLJRSA-N PUBMED=TCDCA_BA.mzML:scan:2987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291305 SCANS=10077 54.02932 27364.820312 56.0303 2709.709961 61.46957 2756.719971 62.830841 2073.040039 64.547798 2290.689941 64.597717 3123.590088 81.434227 2215.159912 84.081177 2611.280029 86.097023 6024.859863 88.530037 2283.389893 92.080887 2255.47998 92.55246 8827.55957 102.619164 2532.189941 104.016083 2555.959961 107.085564 2815.97998 111.635971 2646.47998 123.092072 17192.5 129.102646 8130.330078 130.977356 4812.169922 131.085251 3886.419922 147.979828 3343.26001 148.003922 657771.0625 148.028336 3212.419922 149.132416 2575.27002 156.150162 4761.950195 161.134094 3101.899902 166.014816 4187.129883 177.127884 2627.409912 186.023727 2555.77002 225.091995 2017.609985 225.10965 103293.5625 225.132278 4021.360107 321.260071 6550.910156 339.267914 6863.330078 361.249664 36826.691406 364.282104 134184.125 365.285553 130325.210938 468.257416 5076.129883 486.264801 504389.84375 487.269806 4657.879883 504.275238 65083.640625 522.286987 4051.459961 562.386353 10869.709961 563.370605 30469.119141 581.381287 43702.738281 670.37384 6069.720215 688.382812 16352.549805 706.393616 3315.51001 718.821533 3399.22998 732.902527 3048.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016291307 PEPMASS=701.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H61NO9S/c1-24(12-15-31(39)37-20-21-47(43,44)45)27-13-14-28-34-29(17-19-36(27,28)3)35(2)18-16-26(22-25(35)23-30(34)38)46-33(42)11-9-7-5-4-6-8-10-32(40)41/h24-30,34,38H,4-23H2,1-3H3,(H,37,39)(H,40,41)(H,43,44,45)/t24-,25+,26-,27-,28+,29+,30-,34+,35+,36-/m1/s1 INCHIAUX=CSJYOESDUCLLCK-ZUEUFLJRSA-N PUBMED=TCDCA_BA.mzML:scan:2989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291307 SCANS=10078 51.584259 16764.949219 51.586922 147675.296875 55.055092 21395.509766 58.990768 4854.919922 60.072029 6337.02002 60.422249 4687.310059 65.9104 6226.560059 67.055206 42069.660156 69.070663 21461.019531 79.055054 44910.308594 81.070641 121364.617188 83.049789 13762.259766 83.086273 46255.660156 85.065529 30382.259766 91.05471 54484.820312 92.5485 14502.929688 92.554283 12344.450195 93.065041 10482.799805 93.070488 123700.421875 95.049988 9150.889648 95.080391 9403.410156 95.086151 160289.765625 97.065338 13059.959961 97.101692 15305.320312 101.916283 5735.919922 105.070297 116338.351562 107.085953 202845.1875 108.011742 45869.070312 109.06514 10562.009766 109.101723 140979.0625 111.080841 8518.820312 111.117401 7278.709961 116.069237 11685.709961 117.070152 26853.369141 119.085854 197735.625 120.806419 6192.279785 121.101463 236187.078125 123.080704 10914.5 123.091972 8927.669922 123.116997 36223.210938 125.096413 20788.349609 126.022186 1095992.5 129.069977 13631.910156 129.102921 6467.259766 131.085724 89791.320312 133.091248 12567.580078 133.101334 272277.15625 135.080368 13091.25 135.109146 5135.379883 135.116898 208893.171875 137.096466 35950.089844 137.131866 6437.040039 138.132584 5396.399902 139.111679 45698.730469 143.085312 34182.730469 145.101349 184575.3125 147.079544 6331.620117 147.116943 253335.609375 149.096268 28983.789062 149.132584 181473.171875 151.112152 27599.400391 155.085449 19457.130859 156.054672 7566.779785 157.101044 52517.640625 159.116928 217292.21875 161.096405 19316.859375 161.132507 276891.3125 163.111862 91611.882812 163.14798 79362.21875 164.037415 8770.769531 165.128403 7525.640137 169.101669 32966.898438 171.117126 48039.898438 173.132477 100989.023438 175.112335 66898.703125 175.148178 237425.390625 177.127426 135786.984375 177.163666 14142.889648 180.032532 10164.839844 183.117065 32199.080078 185.117783 12991.740234 185.132416 98240.773438 187.11203 10291.549805 187.148331 106373.59375 189.127792 62991.75 189.163849 151172.953125 191.143005 45017.058594 196.125565 9112.009766 197.132767 23338.820312 199.147934 68198.8125 201.132782 10059.480469 201.163834 641458.375 203.12793 152567.46875 203.143967 34503.089844 203.17926 67641.15625 205.159073 14621.709961 206.048645 15750.879883 208.043716 16248.030273 208.063797 359004.5625 209.132507 9054.589844 211.148132 113989.796875 213.163879 59829.558594 215.143951 19907.769531 215.179428 368672.96875 217.158875 36893.949219 217.195786 23892.060547 218.146423 6669.299805 222.079422 38947.980469 225.163177 37477.320312 227.178787 36462.820312 229.159164 75801.882812 229.194534 53343.441406 231.17453 37151.988281 234.078781 21633.359375 236.095993 10541.200195 239.179214 51112.25 241.194534 27344.869141 243.174286 32451.349609 243.210663 73343.34375 245.190186 11265.150391 248.095932 26139.970703 250.109207 13377.889648 251.180237 12881.959961 253.193817 9655.620117 254.202484 13509.910156 255.210175 11625.580078 257.190582 57842.449219 257.225586 11217.80957 260.094116 12695.709961 262.11084 76751.546875 264.126099 8225.25 265.195648 20410.919922 274.109985 33221.730469 276.126678 41732.671875 279.211273 16204.870117 283.20578 9658.169922 288.126373 103121.273438 290.142242 20066.990234 295.24231 11922.540039 297.256989 45437.96875 300.127441 39877.011719 302.142151 96243.867188 302.680969 6929.990234 311.274017 17077.529297 314.143097 67423.5625 316.157623 34950.300781 321.257599 209830.125 328.157837 51647.941406 330.173309 15359.200195 339.226471 15571.879883 339.268311 522244.875 342.173645 49244.398438 354.172821 63102.941406 356.190155 32958.921875 368.18924 43781.429688 370.203491 14882.549805 382.204651 83427.28125 384.220764 7714.160156 408.215698 7816.240234 446.269531 29064.720703 462.268616 9377.410156 464.28299 2821495.0 464.417786 16875.830078 465.286652 22745.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016291309 PEPMASS=636.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51NO9S/c1-19(7-10-26(34)32-15-16-42(38,39)40)22-8-9-23-29-24(12-14-31(22,23)3)30(2)13-11-21(17-20(30)18-25(29)33)41-28(37)6-4-5-27(35)36/h19-25,29,33H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,38,39,40)/t19-,20+,21-,22-,23+,24+,25-,29+,30+,31-/m1/s1 INCHIAUX=PSTJPMPRMSHCLW-RDZBUHHQSA-N PUBMED=TCDCA_BA.mzML:scan:2727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291309 SCANS=10079 54.02911 4178.910156 59.320091 2039.540039 92.548569 2130.340088 92.553673 3615.179932 100.060043 2061.429932 123.091759 10714.400391 147.1577 2118.590088 148.003922 82428.84375 155.031143 8941.719727 349.045807 2421.709961 361.250061 3419.26001 440.720428 2502.100098 486.264282 75883.070312 493.290771 5876.399902 504.268524 3943.649902 511.299469 6876.330078 618.301453 6366.790039 636.320312 2932.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016291311 PEPMASS=631.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51NO9S/c1-19(7-10-26(34)32-15-16-42(38,39)40)22-8-9-23-29-24(12-14-31(22,23)3)30(2)13-11-21(17-20(30)18-25(29)33)41-28(37)6-4-5-27(35)36/h19-25,29,33H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,38,39,40)/t19-,20+,21-,22-,23+,24+,25-,29+,30+,31-/m1/s1 INCHIAUX=PSTJPMPRMSHCLW-RDZBUHHQSA-N PUBMED=TCDCA_BA.mzML:scan:2720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291311 SCANS=10080 51.586819 48869.230469 53.58041 1796.199951 55.05505 8179.640137 60.289989 2322.399902 65.011597 2013.410034 67.054863 10169.929688 69.070534 5999.689941 74.096817 2480.51001 79.054771 8614.509766 81.070618 36350.859375 83.086014 10855.160156 85.065262 11040.580078 87.044792 17319.740234 91.049751 2276.870117 91.054741 15598.339844 92.550461 25173.710938 93.07045 30951.689453 95.086029 45570.359375 105.070328 39500.210938 107.085938 46590.21875 107.092552 5081.52002 108.011627 12334.0 109.101669 34962.050781 115.039299 45228.699219 116.069 3634.100098 117.070053 5880.700195 119.0858 49685.390625 121.101433 59667.179688 123.080513 5382.129883 123.11721 12600.400391 125.096062 5111.419922 126.022141 331997.90625 126.029579 4719.069824 129.06987 3615.969971 131.08577 29227.460938 133.0495 29866.029297 133.101227 73801.15625 135.0802 2491.72998 135.116867 61034.578125 137.096161 11376.769531 143.085587 9333.889648 145.101303 58688.691406 147.105484 5027.720215 147.116898 80769.171875 149.096329 6713.220215 149.132523 60930.46875 149.144394 4025.550049 151.111771 5848.330078 155.085129 4093.449951 157.101242 16111.429688 159.116745 63919.21875 161.095871 4213.100098 161.132523 78724.601562 163.111816 26836.480469 163.147964 26601.960938 169.100815 8055.339844 171.116577 13854.269531 173.095306 4212.390137 173.132446 29484.419922 175.111786 17822.550781 175.14801 71254.03125 177.127396 44420.851562 177.1633 4471.660156 180.032104 2636.050049 183.116684 11006.519531 185.117752 3637.350098 185.132782 31103.869141 187.148178 31699.019531 189.12767 18632.679688 189.163727 43252.011719 191.142776 11372.870117 197.131882 10537.209961 199.148178 21100.810547 201.163727 180004.171875 203.143417 14091.610352 203.179947 20647.810547 205.158447 4002.159912 206.047638 5147.709961 208.063858 106254.289062 211.148102 29271.109375 213.163498 19944.349609 215.147522 3997.379883 215.179398 118734.507812 217.15863 10080.259766 217.194595 6951.459961 222.079453 9285.629883 225.163803 14298.820312 227.179352 14038.129883 229.158615 28824.529297 229.194916 19024.910156 231.174408 8032.109863 234.079437 7992.450195 236.095428 4413.600098 239.179337 15180.639648 241.194366 8025.879883 243.173538 14077.469727 243.210632 22139.669922 245.189087 3178.179932 248.095901 4809.839844 250.111954 3074.870117 255.208481 3046.179932 257.190338 19495.849609 260.094818 4532.22998 262.110748 19047.519531 265.194824 7576.640137 274.110687 6148.629883 276.124146 12095.150391 286.109802 3380.02002 288.126648 33289.558594 290.141998 6156.629883 297.224457 3073.840088 297.257904 11405.179688 300.126556 12525.660156 302.141876 24928.429688 311.237579 3651.120117 311.272247 4304.399902 314.142578 12921.69043 316.15863 12086.849609 321.257599 66126.15625 328.159546 14253.339844 330.17334 6486.52002 339.268158 137380.78125 340.271149 2867.73999 342.173828 11184.549805 354.172821 22049.5 356.189575 12323.099609 368.187592 13313.629883 370.206329 6139.399902 382.204742 24136.070312 464.282837 929524.6875 465.285645 4273.580078 510.659821 2735.199951 596.027161 2657.459961 630.197266 3385.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016291313 PEPMASS=659.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H55NO9S/c1-21(9-12-28(36)34-17-18-44(40,41)42)24-10-11-25-31-26(14-16-33(24,25)3)32(2)15-13-23(19-22(32)20-27(31)35)43-30(39)8-6-4-5-7-29(37)38/h21-27,31,35H,4-20H2,1-3H3,(H,34,36)(H,37,38)(H,40,41,42)/t21-,22+,23-,24-,25+,26+,27-,31+,32+,33-/m1/s1 INCHIAUX=IHXRCIKEZUAVCB-XRLFVJMZSA-N PUBMED=TCDCA_BA.mzML:scan:2839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291313 SCANS=10081 51.036411 1987.199951 51.58427 5708.339844 51.586899 52544.359375 51.921589 2009.25 54.26078 1926.630005 55.055061 9090.629883 55.5144 2822.350098 58.104031 2145.620117 66.386864 2388.629883 67.054932 10664.490234 67.058121 2246.090088 67.210747 2511.030029 69.070709 16688.220703 79.054932 13689.959961 81.07058 41194.441406 82.675697 2609.159912 83.086067 11504.530273 84.08139 3294.860107 85.065498 6779.620117 86.097313 3514.879883 86.408363 2468.840088 91.054733 20138.550781 92.54763 4609.240234 92.553917 14906.089844 93.070473 35613.019531 95.086067 55709.851562 97.065193 4684.640137 105.070297 51030.011719 107.085991 66715.84375 108.011757 14989.589844 109.065247 5889.100098 109.101639 38367.230469 109.985733 2501.459961 111.080833 2751.530029 115.075943 3867.040039 116.069519 3515.01001 117.070183 8874.30957 119.085823 70030.273438 121.094543 2217.909912 121.101433 70418.773438 123.080391 3313.909912 123.091782 7470.939941 123.116951 14430.879883 125.096283 8173.660156 126.022118 369485.125 129.069962 3719.929932 129.102631 9919.459961 131.085526 31952.660156 133.101303 78941.507812 135.080475 2887.98999 135.108734 2228.959961 135.116867 73369.476562 135.127335 2824.320068 137.096222 11922.769531 143.070374 44551.429688 143.085388 10243.299805 145.101151 59558.019531 145.11171 4427.319824 147.105377 5532.299805 147.116867 91117.90625 147.443481 3131.850098 149.095947 12930.830078 149.132599 68295.351562 151.112213 7791.700195 155.08548 5734.22998 156.149185 2856.439941 157.101425 19651.970703 159.11673 69715.96875 161.080856 61558.910156 161.094986 3834.080078 161.118942 5138.97998 161.132385 91469.9375 163.111633 34622.289062 163.147766 26495.710938 169.101608 10874.75 171.116714 14373.129883 173.132706 28125.210938 175.112274 19989.25 175.147995 80251.46875 177.127274 42090.28125 177.163849 5394.060059 183.116776 9746.410156 185.132309 32490.529297 187.148224 30644.869141 189.127716 15410.910156 189.163818 44930.671875 191.143539 12719.259766 197.132874 12324.620117 199.147888 24241.869141 201.163742 210767.359375 203.143051 11914.570312 203.179581 22076.720703 208.043777 4658.310059 208.063751 124109.15625 211.148041 33136.5 213.16394 28855.679688 215.144257 7863.060059 215.17926 130349.296875 217.159103 12087.110352 217.195389 8168.609863 222.07933 12149.139648 225.163132 18688.660156 227.179443 17215.099609 229.158401 30678.910156 229.194199 19700.230469 231.173569 12707.379883 234.080276 6566.819824 236.09549 3881.090088 239.179245 21407.679688 241.195038 8448.330078 243.173706 17435.519531 243.21048 29531.310547 245.189957 3947.560059 248.094696 7662.259766 253.196136 4370.080078 254.20488 5813.560059 257.190277 20592.300781 260.096893 4275.560059 262.110382 17718.359375 265.195526 6600.319824 274.111176 12323.820312 276.126251 14643.070312 279.210449 4902.700195 288.126648 39116.769531 290.143005 5969.490234 297.257294 7452.580078 300.125763 12818.740234 302.141663 28163.539062 306.030304 3015.330078 311.27182 3691.590088 314.140808 24410.460938 316.157349 13840.200195 321.257416 78879.351562 328.157715 16005.730469 330.171295 6435.919922 339.226135 5960.709961 339.268158 163057.671875 342.173889 15197.269531 354.172974 25885.949219 356.189331 11214.990234 368.187317 19769.509766 370.20459 5353.890137 382.204224 28452.279297 396.218292 4349.879883 446.272247 17410.529297 464.282776 1015896.4375 464.41745 5976.97998 465.285126 4593.049805 466.28421 3525.879883 549.299988 3280.179932 560.115723 3154.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016291315 PEPMASS=622.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO9S/c1-18(4-7-25(33)31-14-15-41(37,38)39)21-5-6-22-28-23(11-13-30(21,22)3)29(2)12-10-20(16-19(29)17-24(28)32)40-27(36)9-8-26(34)35/h18-24,28,32H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,37,38,39)/t18-,19+,20-,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=GJJZELPIARFWQL-VHFUGAGJSA-N PUBMED=TCDCA_BA.mzML:scan:2510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291315 SCANS=10082 54.029202 6397.390137 76.411583 1762.339966 92.553139 16795.789062 141.015594 18767.740234 147.991135 2807.459961 148.003845 165315.40625 159.115906 2087.97998 178.001312 2033.780029 180.00235 2554.77002 185.102356 2458.570068 232.189423 1909.26001 361.249451 5746.080078 479.276123 9369.320312 486.264679 116665.84375 486.316803 1419.640015 497.287354 11411.959961 522.272766 3489.610107 573.488098 2463.26001 604.291504 22691.220703 622.300903 3742.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016291317 PEPMASS=617.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO9S/c1-18(4-7-25(33)31-14-15-41(37,38)39)21-5-6-22-28-23(11-13-30(21,22)3)29(2)12-10-20(16-19(29)17-24(28)32)40-27(36)9-8-26(34)35/h18-24,28,32H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,37,38,39)/t18-,19+,20-,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=GJJZELPIARFWQL-VHFUGAGJSA-N PUBMED=TCDCA_BA.mzML:scan:2505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291317 SCANS=10083 51.58424 8539.070312 51.586922 72356.84375 51.773609 2340.530029 55.055229 9274.089844 62.17868 2676.879883 67.055 16382.759766 69.070511 10486.650391 72.283981 2761.22998 74.373413 2959.429932 76.900436 2714.97998 78.12072 3091.449951 79.054947 17612.199219 81.07061 57791.46875 83.086311 20657.849609 83.09021 3166.969971 85.065269 16548.439453 88.554489 2541.459961 91.054657 21621.880859 92.551773 7837.689941 93.070442 57567.261719 95.081337 1882.630005 95.086037 79181.179688 95.092178 3261.090088 97.10173 4737.870117 101.023804 48383.371094 105.070328 59541.71875 107.085953 97901.671875 108.012009 21853.759766 109.065437 4517.180176 109.101662 59574.621094 111.080238 3612.669922 116.068718 3838.889893 117.070442 10738.969727 119.034142 20291.679688 119.072617 3293.560059 119.077721 6168.830078 119.085747 96796.09375 121.094704 1906.390015 121.101387 92790.453125 123.080566 6023.069824 123.116707 18926.210938 125.096291 8330.679688 126.022141 557185.9375 128.063354 3236.560059 129.06987 6491.330078 131.085693 39797.949219 133.101242 121271.070312 135.080948 6188.149902 135.116852 112911.578125 137.096375 19223.800781 138.021973 2698.469971 139.111404 3271.5 143.085953 19599.710938 145.101303 92250.296875 147.116852 132886.421875 149.096191 14933.030273 149.132553 103380.320312 151.111984 12356.339844 155.085693 8476.0 157.101181 22510.320312 159.116882 102742.429688 161.095963 7905.419922 161.132477 132251.796875 161.146332 3496.959961 163.111679 45704.160156 163.147812 34751.199219 165.127762 3826.209961 169.101303 13229.929688 171.11673 24181.439453 173.096054 3455.840088 173.132446 46244.679688 175.112106 31665.080078 175.148056 121481.523438 177.127243 63123.320312 177.164093 7698.790039 180.033844 3427.290039 183.117294 13185.30957 185.132446 50990.03125 186.140442 4477.22998 187.112686 4920.950195 187.148163 47119.378906 189.128036 31472.400391 189.163803 78515.453125 191.142426 19870.330078 194.048462 3447.590088 196.124359 3186.830078 197.132278 13611.169922 199.147934 36509.300781 201.163788 290175.28125 203.142471 20836.279297 203.179169 38904.851562 203.196411 3319.540039 205.15834 4150.0 206.04895 3481.439941 208.043503 6088.180176 208.063797 196251.75 208.084717 5147.629883 211.148056 48466.160156 213.163925 31259.650391 215.145905 6333.140137 215.162598 2487.72998 215.179367 201135.734375 217.158218 16860.169922 217.194504 8592.509766 222.079697 17381.589844 225.163803 25664.060547 227.179138 23145.099609 229.158798 38802.308594 229.193695 26441.279297 231.17511 16008.389648 234.079575 9527.150391 236.0952 7769.879883 239.179306 24996.099609 241.194931 14086.44043 243.174026 25287.75 243.211029 35861.03125 245.189697 6102.160156 248.095566 14898.849609 251.179031 8189.560059 253.195694 5208.509766 254.20343 6358.77002 255.210434 5705.319824 257.189667 27526.949219 257.219879 3909.030029 260.094513 6439.52002 262.110779 32133.519531 264.126556 3835.02002 265.194855 10361.0 274.110687 14800.200195 276.125427 19806.019531 279.210907 5166.470215 283.205383 4111.700195 286.110413 3752.649902 288.126526 54550.460938 290.142212 9928.80957 293.225739 5030.740234 295.242188 7154.790039 297.224304 6012.080078 297.257965 19388.259766 300.126526 18622.029297 302.141937 45624.621094 304.157471 3394.310059 311.237732 3027.689941 311.274597 7132.120117 314.142517 22649.539062 316.157654 20510.109375 321.257446 116042.15625 328.157654 16724.119141 330.173096 9800.570312 339.268066 244322.8125 342.172974 16848.730469 344.188965 5292.759766 354.172943 36932.199219 356.187195 18928.859375 368.189911 14081.969727 370.204102 6672.180176 382.204773 34865.5 384.216156 4781.379883 408.219025 4987.5 446.27478 7033.189941 464.282837 1420221.75 464.420715 10153.459961 465.285034 3741.719971 540.247375 3432.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016291319 PEPMASS=687.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 6) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H59NO9S/c1-23(11-14-30(38)36-19-20-46(42,43)44)26-12-13-27-33-28(16-18-35(26,27)3)34(2)17-15-25(37)21-24(34)22-29(33)45-32(41)10-8-6-4-5-7-9-31(39)40/h23-29,33,37H,4-22H2,1-3H3,(H,36,38)(H,39,40)(H,42,43,44)/t23-,24+,25-,26-,27+,28+,29-,33+,34+,35-/m1/s1 INCHIAUX=GWJVQHJVGASERG-HCNVZYGOSA-N PUBMED=TCDCA_BA.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291319 SCANS=10084 51.584339 6703.149902 51.586929 68695.90625 54.530602 2471.879883 55.055149 9995.870117 58.913071 2850.48999 67.055069 17459.990234 69.070587 6540.52002 73.27272 2956.52002 79.054939 14548.620117 81.070618 44003.96875 83.086319 16328.820312 85.065407 9989.209961 86.096947 3381.159912 91.054863 21284.330078 92.55127 40114.328125 93.07045 46155.578125 95.049606 3459.070068 95.080322 5882.879883 95.086067 74397.90625 97.101517 13066.879883 105.070343 50365.308594 107.085999 79535.539062 107.093307 4633.589844 108.011703 18704.460938 109.065628 6470.25 109.101471 53131.71875 111.080803 3927.889893 111.30027 3063.98999 116.069412 5723.680176 117.070099 9724.759766 119.085838 74357.671875 121.101448 79234.34375 123.081734 7661.509766 123.091972 26401.699219 123.117142 14160.5 125.096298 27056.970703 126.022179 455448.84375 129.070343 8159.779785 129.102432 14790.049805 131.085678 35517.640625 133.101334 102141.796875 135.080826 7778.370117 135.116943 79397.867188 137.096252 15956.870117 143.085648 17408.789062 145.101181 65799.679688 147.116806 109011.617188 149.095978 7905.580078 149.132568 75965.921875 149.144394 3926.76001 151.112183 11468.400391 155.084778 4706.899902 157.101532 20794.630859 159.106384 2282.350098 159.116928 83744.90625 159.130615 4557.330078 161.096542 5166.390137 161.132507 109034.609375 163.111832 37934.738281 163.148193 35824.28125 165.127762 4497.580078 169.101364 13007.570312 171.101868 11397.339844 171.117233 14409.219727 173.132355 38366.859375 175.112137 27569.390625 175.148087 99938.351562 177.127319 56049.378906 177.163605 8904.950195 183.11731 8322.599609 185.132355 46282.828125 187.112915 5801.0 187.148209 38815.890625 189.112396 62485.359375 189.127914 26354.140625 189.163757 59531.441406 191.143326 13525.129883 197.133163 12866.709961 199.148468 33628.011719 201.14772 5044.709961 201.163773 267335.15625 203.143219 20123.289062 203.179169 25548.390625 205.158295 7168.410156 208.063828 155090.8125 211.147781 42443.519531 213.163544 33932.609375 215.143936 10811.969727 215.179382 170606.59375 217.158966 14172.009766 217.195755 9311.019531 222.079712 13269.240234 225.16394 17375.439453 227.178986 20846.970703 229.158737 37864.269531 229.194229 24681.150391 231.173828 16687.660156 234.079254 8841.849609 236.09375 7886.149902 239.179291 26777.919922 241.195114 7226.220215 243.174011 19944.919922 243.210495 28490.849609 245.19072 5616.529785 248.094879 11353.799805 250.110184 3782.560059 251.17984 5050.25 254.204224 5010.209961 255.210526 4555.339844 257.190125 26646.089844 257.227386 4349.490234 260.093597 5842.759766 262.11142 27436.949219 265.194611 11273.94043 271.731506 3632.449951 274.111023 13114.049805 276.12616 16231.169922 283.207062 3594.52002 288.126617 39130.339844 290.142883 9558.179688 297.25766 14504.910156 300.126007 17345.060547 302.141724 37137.390625 304.160553 3896.48999 311.273163 8190.839844 314.142059 25467.449219 316.157135 16469.199219 321.257263 95680.289062 322.05896 3732.51001 328.15976 21150.759766 330.174438 6495.009766 339.268158 211293.78125 340.158905 4685.27002 342.174805 25332.050781 342.448242 3569.350098 344.191711 4308.830078 354.172455 27551.320312 356.188538 16202.209961 368.187256 16936.429688 370.204895 5708.899902 382.20462 34551.519531 426.953339 3469.689941 446.273895 14942.75 462.272278 4670.959961 464.282928 1331273.625 466.954681 3706.27002 547.664673 4001.100098 718.717773 5396.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016291322 PEPMASS=687.426 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 6) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H59NO9S/c1-23(11-14-30(38)36-19-20-46(42,43)44)26-12-13-27-33-28(16-18-35(26,27)3)34(2)17-15-25(21-24(34)22-29(33)37)45-32(41)10-8-6-4-5-7-9-31(39)40/h23-29,33,37H,4-22H2,1-3H3,(H,36,38)(H,39,40)(H,42,43,44)/t23-,24+,25-,26-,27+,28+,29-,33+,34+,35-/m1/s1 INCHIAUX=UCPRIDXRDFDYFX-HCNVZYGOSA-N PUBMED=TCDCA_BA.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291322 SCANS=10085 51.584339 6703.149902 51.586929 68695.90625 54.530602 2471.879883 55.055149 9995.870117 58.913071 2850.48999 67.055069 17459.990234 69.070587 6540.52002 73.27272 2956.52002 79.054939 14548.620117 81.070618 44003.96875 83.086319 16328.820312 85.065407 9989.209961 86.096947 3381.159912 91.054863 21284.330078 92.55127 40114.328125 93.07045 46155.578125 95.049606 3459.070068 95.080322 5882.879883 95.086067 74397.90625 97.101517 13066.879883 105.070343 50365.308594 107.085999 79535.539062 107.093307 4633.589844 108.011703 18704.460938 109.065628 6470.25 109.101471 53131.71875 111.080803 3927.889893 111.30027 3063.98999 116.069412 5723.680176 117.070099 9724.759766 119.085838 74357.671875 121.101448 79234.34375 123.081734 7661.509766 123.091972 26401.699219 123.117142 14160.5 125.096298 27056.970703 126.022179 455448.84375 129.070343 8159.779785 129.102432 14790.049805 131.085678 35517.640625 133.101334 102141.796875 135.080826 7778.370117 135.116943 79397.867188 137.096252 15956.870117 143.085648 17408.789062 145.101181 65799.679688 147.116806 109011.617188 149.095978 7905.580078 149.132568 75965.921875 149.144394 3926.76001 151.112183 11468.400391 155.084778 4706.899902 157.101532 20794.630859 159.106384 2282.350098 159.116928 83744.90625 159.130615 4557.330078 161.096542 5166.390137 161.132507 109034.609375 163.111832 37934.738281 163.148193 35824.28125 165.127762 4497.580078 169.101364 13007.570312 171.101868 11397.339844 171.117233 14409.219727 173.132355 38366.859375 175.112137 27569.390625 175.148087 99938.351562 177.127319 56049.378906 177.163605 8904.950195 183.11731 8322.599609 185.132355 46282.828125 187.112915 5801.0 187.148209 38815.890625 189.112396 62485.359375 189.127914 26354.140625 189.163757 59531.441406 191.143326 13525.129883 197.133163 12866.709961 199.148468 33628.011719 201.14772 5044.709961 201.163773 267335.15625 203.143219 20123.289062 203.179169 25548.390625 205.158295 7168.410156 208.063828 155090.8125 211.147781 42443.519531 213.163544 33932.609375 215.143936 10811.969727 215.179382 170606.59375 217.158966 14172.009766 217.195755 9311.019531 222.079712 13269.240234 225.16394 17375.439453 227.178986 20846.970703 229.158737 37864.269531 229.194229 24681.150391 231.173828 16687.660156 234.079254 8841.849609 236.09375 7886.149902 239.179291 26777.919922 241.195114 7226.220215 243.174011 19944.919922 243.210495 28490.849609 245.19072 5616.529785 248.094879 11353.799805 250.110184 3782.560059 251.17984 5050.25 254.204224 5010.209961 255.210526 4555.339844 257.190125 26646.089844 257.227386 4349.490234 260.093597 5842.759766 262.11142 27436.949219 265.194611 11273.94043 271.731506 3632.449951 274.111023 13114.049805 276.12616 16231.169922 283.207062 3594.52002 288.126617 39130.339844 290.142883 9558.179688 297.25766 14504.910156 300.126007 17345.060547 302.141724 37137.390625 304.160553 3896.48999 311.273163 8190.839844 314.142059 25467.449219 316.157135 16469.199219 321.257263 95680.289062 322.05896 3732.51001 328.15976 21150.759766 330.174438 6495.009766 339.268158 211293.78125 340.158905 4685.27002 342.174805 25332.050781 342.448242 3569.350098 344.191711 4308.830078 354.172455 27551.320312 356.188538 16202.209961 368.187256 16936.429688 370.204895 5708.899902 382.20462 34551.519531 426.953339 3469.689941 446.273895 14942.75 462.272278 4670.959961 464.282928 1331273.625 466.954681 3706.27002 547.664673 4001.100098 718.717773 5396.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016291324 PEPMASS=715.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H63NO9S/c1-25(13-16-32(40)38-21-22-48(44,45)46)28-14-15-29-35-30(18-20-37(28,29)3)36(2)19-17-27(23-26(36)24-31(35)39)47-34(43)12-10-8-6-4-5-7-9-11-33(41)42/h25-31,35,39H,4-24H2,1-3H3,(H,38,40)(H,41,42)(H,44,45,46)/t25-,26+,27-,28-,29+,30+,31-,35+,36+,37-/m1/s1 INCHIAUX=HQBVBOMQHUYHOQ-UMTNMCFVSA-N PUBMED=TCDCA_BA.mzML:scan:3541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291324 SCANS=10086 51.58683 18917.179688 54.230179 1815.530029 55.538109 2015.540039 57.041809 2239.580078 67.055153 4183.580078 76.983063 2379.610107 79.055 4737.459961 81.070541 13079.469727 83.085983 3777.280029 85.06543 3387.439941 91.054733 6703.089844 92.54847 15424.709961 92.555054 12229.019531 93.070587 12466.839844 95.086166 17257.630859 95.819839 2373.790039 105.070328 16833.220703 107.085678 20611.949219 108.011749 5123.810059 109.102043 12881.459961 114.882423 2296.590088 117.070137 2735.5 119.085762 22357.429688 121.101288 23652.529297 123.081146 2765.100098 123.09156 5529.549805 123.117592 4275.290039 126.012833 5038.180176 126.022186 123799.679688 129.06897 2530.290039 129.102554 3170.25 131.085739 14077.889648 133.101166 30098.75 135.117218 26986.519531 137.096268 2988.919922 137.925674 2978.209961 143.085556 3392.189941 145.101593 19732.240234 147.116791 30697.470703 149.132492 18732.109375 153.126328 3185.360107 157.101242 7348.580078 159.116791 22038.949219 161.132645 30724.640625 163.111984 11445.169922 163.148636 5136.060059 169.100998 3548.679932 171.116821 3665.100098 173.132965 12712.860352 175.112091 7408.799805 175.148178 33002.949219 177.127609 14708.980469 177.16452 3447.689941 183.116516 4650.589844 185.132584 10525.80957 186.859344 2517.370117 187.148438 13907.820312 189.127808 7473.0 189.163803 18876.679688 191.143097 4256.319824 197.132507 5191.819824 199.148178 9009.160156 201.163879 72066.453125 201.181793 4697.049805 203.144012 4946.640137 203.179932 6188.370117 206.048508 2890.219971 208.063873 49155.058594 211.148315 13611.919922 213.163818 9931.929688 215.179459 51424.910156 217.14299 18258.009766 222.079117 2967.429932 225.163177 5632.649902 227.179947 5611.259766 229.159073 11079.219727 229.195145 7429.180176 231.174942 5042.009766 234.079407 4561.709961 239.179459 8814.490234 243.174927 6017.799805 243.20993 4454.839844 257.189789 8053.290039 262.111084 7001.839844 274.111023 4178.22998 279.211212 3439.209961 288.126556 10806.379883 297.258911 3447.560059 300.124664 3518.149902 302.142303 11033.509766 314.142517 9423.049805 316.157349 6755.169922 320.041199 2899.800049 321.257935 26093.599609 328.158234 5607.759766 339.268646 57283.910156 342.174835 3694.350098 354.173309 6589.97998 356.189148 4517.490234 368.189484 5045.759766 382.201508 4433.890137 398.342987 2928.02002 464.282959 371310.375 465.27951 4171.950195 718.724976 2857.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016291326 PEPMASS=715.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H63NO9S/c1-25(13-16-32(40)38-21-22-48(44,45)46)28-14-15-29-35-30(18-20-37(28,29)3)36(2)19-17-27(39)23-26(36)24-31(35)47-34(43)12-10-8-6-4-5-7-9-11-33(41)42/h25-31,35,39H,4-24H2,1-3H3,(H,38,40)(H,41,42)(H,44,45,46)/t25-,26+,27-,28-,29+,30+,31-,35+,36+,37-/m1/s1 INCHIAUX=GXUYOPZRILDVGH-UMTNMCFVSA-N PUBMED=TCDCA_BA.mzML:scan:3541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291326 SCANS=10087 51.58683 18917.179688 54.230179 1815.530029 55.538109 2015.540039 57.041809 2239.580078 67.055153 4183.580078 76.983063 2379.610107 79.055 4737.459961 81.070541 13079.469727 83.085983 3777.280029 85.06543 3387.439941 91.054733 6703.089844 92.54847 15424.709961 92.555054 12229.019531 93.070587 12466.839844 95.086166 17257.630859 95.819839 2373.790039 105.070328 16833.220703 107.085678 20611.949219 108.011749 5123.810059 109.102043 12881.459961 114.882423 2296.590088 117.070137 2735.5 119.085762 22357.429688 121.101288 23652.529297 123.081146 2765.100098 123.09156 5529.549805 123.117592 4275.290039 126.012833 5038.180176 126.022186 123799.679688 129.06897 2530.290039 129.102554 3170.25 131.085739 14077.889648 133.101166 30098.75 135.117218 26986.519531 137.096268 2988.919922 137.925674 2978.209961 143.085556 3392.189941 145.101593 19732.240234 147.116791 30697.470703 149.132492 18732.109375 153.126328 3185.360107 157.101242 7348.580078 159.116791 22038.949219 161.132645 30724.640625 163.111984 11445.169922 163.148636 5136.060059 169.100998 3548.679932 171.116821 3665.100098 173.132965 12712.860352 175.112091 7408.799805 175.148178 33002.949219 177.127609 14708.980469 177.16452 3447.689941 183.116516 4650.589844 185.132584 10525.80957 186.859344 2517.370117 187.148438 13907.820312 189.127808 7473.0 189.163803 18876.679688 191.143097 4256.319824 197.132507 5191.819824 199.148178 9009.160156 201.163879 72066.453125 201.181793 4697.049805 203.144012 4946.640137 203.179932 6188.370117 206.048508 2890.219971 208.063873 49155.058594 211.148315 13611.919922 213.163818 9931.929688 215.179459 51424.910156 217.14299 18258.009766 222.079117 2967.429932 225.163177 5632.649902 227.179947 5611.259766 229.159073 11079.219727 229.195145 7429.180176 231.174942 5042.009766 234.079407 4561.709961 239.179459 8814.490234 243.174927 6017.799805 243.20993 4454.839844 257.189789 8053.290039 262.111084 7001.839844 274.111023 4178.22998 279.211212 3439.209961 288.126556 10806.379883 297.258911 3447.560059 300.124664 3518.149902 302.142303 11033.509766 314.142517 9423.049805 316.157349 6755.169922 320.041199 2899.800049 321.257935 26093.599609 328.158234 5607.759766 339.268646 57283.910156 342.174835 3694.350098 354.173309 6589.97998 356.189148 4517.490234 368.189484 5045.759766 382.201508 4433.890137 398.342987 2928.02002 464.282959 371310.375 465.27951 4171.950195 718.724976 2857.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016291328 PEPMASS=636.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51NO9S/c1-19(7-10-26(34)32-15-16-42(38,39)40)22-8-9-23-29-24(12-14-31(22,23)3)30(2)13-11-21(33)17-20(30)18-25(29)41-28(37)6-4-5-27(35)36/h19-25,29,33H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,38,39,40)/t19-,20+,21-,22-,23+,24+,25-,29+,30+,31-/m1/s1 INCHIAUX=CHNFWEXYKNVUNX-RDZBUHHQSA-N PUBMED=TCDCA_BA.mzML:scan:2727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291328 SCANS=10088 54.02911 4178.910156 59.320091 2039.540039 92.548569 2130.340088 92.553673 3615.179932 100.060043 2061.429932 123.091759 10714.400391 147.1577 2118.590088 148.003922 82428.84375 155.031143 8941.719727 349.045807 2421.709961 361.250061 3419.26001 440.720428 2502.100098 486.264282 75883.070312 493.290771 5876.399902 504.268524 3943.649902 511.299469 6876.330078 618.301453 6366.790039 636.320312 2932.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016291330 PEPMASS=631.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H51NO9S/c1-19(7-10-26(34)32-15-16-42(38,39)40)22-8-9-23-29-24(12-14-31(22,23)3)30(2)13-11-21(33)17-20(30)18-25(29)41-28(37)6-4-5-27(35)36/h19-25,29,33H,4-18H2,1-3H3,(H,32,34)(H,35,36)(H,38,39,40)/t19-,20+,21-,22-,23+,24+,25-,29+,30+,31-/m1/s1 INCHIAUX=CHNFWEXYKNVUNX-RDZBUHHQSA-N PUBMED=TCDCA_BA.mzML:scan:2720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291330 SCANS=10089 51.586819 48869.230469 53.58041 1796.199951 55.05505 8179.640137 60.289989 2322.399902 65.011597 2013.410034 67.054863 10169.929688 69.070534 5999.689941 74.096817 2480.51001 79.054771 8614.509766 81.070618 36350.859375 83.086014 10855.160156 85.065262 11040.580078 87.044792 17319.740234 91.049751 2276.870117 91.054741 15598.339844 92.550461 25173.710938 93.07045 30951.689453 95.086029 45570.359375 105.070328 39500.210938 107.085938 46590.21875 107.092552 5081.52002 108.011627 12334.0 109.101669 34962.050781 115.039299 45228.699219 116.069 3634.100098 117.070053 5880.700195 119.0858 49685.390625 121.101433 59667.179688 123.080513 5382.129883 123.11721 12600.400391 125.096062 5111.419922 126.022141 331997.90625 126.029579 4719.069824 129.06987 3615.969971 131.08577 29227.460938 133.0495 29866.029297 133.101227 73801.15625 135.0802 2491.72998 135.116867 61034.578125 137.096161 11376.769531 143.085587 9333.889648 145.101303 58688.691406 147.105484 5027.720215 147.116898 80769.171875 149.096329 6713.220215 149.132523 60930.46875 149.144394 4025.550049 151.111771 5848.330078 155.085129 4093.449951 157.101242 16111.429688 159.116745 63919.21875 161.095871 4213.100098 161.132523 78724.601562 163.111816 26836.480469 163.147964 26601.960938 169.100815 8055.339844 171.116577 13854.269531 173.095306 4212.390137 173.132446 29484.419922 175.111786 17822.550781 175.14801 71254.03125 177.127396 44420.851562 177.1633 4471.660156 180.032104 2636.050049 183.116684 11006.519531 185.117752 3637.350098 185.132782 31103.869141 187.148178 31699.019531 189.12767 18632.679688 189.163727 43252.011719 191.142776 11372.870117 197.131882 10537.209961 199.148178 21100.810547 201.163727 180004.171875 203.143417 14091.610352 203.179947 20647.810547 205.158447 4002.159912 206.047638 5147.709961 208.063858 106254.289062 211.148102 29271.109375 213.163498 19944.349609 215.147522 3997.379883 215.179398 118734.507812 217.15863 10080.259766 217.194595 6951.459961 222.079453 9285.629883 225.163803 14298.820312 227.179352 14038.129883 229.158615 28824.529297 229.194916 19024.910156 231.174408 8032.109863 234.079437 7992.450195 236.095428 4413.600098 239.179337 15180.639648 241.194366 8025.879883 243.173538 14077.469727 243.210632 22139.669922 245.189087 3178.179932 248.095901 4809.839844 250.111954 3074.870117 255.208481 3046.179932 257.190338 19495.849609 260.094818 4532.22998 262.110748 19047.519531 265.194824 7576.640137 274.110687 6148.629883 276.124146 12095.150391 286.109802 3380.02002 288.126648 33289.558594 290.141998 6156.629883 297.224457 3073.840088 297.257904 11405.179688 300.126556 12525.660156 302.141876 24928.429688 311.237579 3651.120117 311.272247 4304.399902 314.142578 12921.69043 316.15863 12086.849609 321.257599 66126.15625 328.159546 14253.339844 330.17334 6486.52002 339.268158 137380.78125 340.271149 2867.73999 342.173828 11184.549805 354.172821 22049.5 356.189575 12323.099609 368.187592 13313.629883 370.206329 6139.399902 382.204742 24136.070312 464.282837 929524.6875 465.285645 4273.580078 510.659821 2735.199951 596.027161 2657.459961 630.197266 3385.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016291332 PEPMASS=645.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Adipic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO9S/c1-20(8-11-27(35)33-16-17-43(39,40)41)23-9-10-24-30-25(13-15-32(23,24)3)31(2)14-12-22(34)18-21(31)19-26(30)42-29(38)7-5-4-6-28(36)37/h20-26,30,34H,4-19H2,1-3H3,(H,33,35)(H,36,37)(H,39,40,41)/t20-,21+,22-,23-,24+,25+,26-,30+,31+,32-/m1/s1 INCHIAUX=XOTNSZZNWMXVPN-OUMKIZRCSA-N PUBMED=TCDCA_BA.mzML:scan:2790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291332 SCANS=10090 50.050678 2550.51001 51.586811 59423.671875 55.05505 8460.469727 61.672001 2267.840088 63.021061 2590.129883 63.202301 2514.219971 65.580482 2684.790039 66.811882 2368.26001 67.054939 10039.480469 69.07058 4187.970215 78.276443 2365.850098 79.054817 11639.019531 81.066322 3216.820068 81.070572 36078.621094 83.049652 4798.200195 83.086197 14779.120117 84.08123 2444.280029 85.065353 7820.399902 86.096764 3069.25 89.091888 2525.820068 91.05481 18484.789062 92.549156 9610.070312 93.066261 3312.429932 93.07058 36151.390625 93.493172 2880.120117 95.080406 3743.01001 95.086037 48585.25 97.101562 5338.040039 101.060059 20102.099609 105.063988 4630.810059 105.070267 47185.628906 107.08596 58385.800781 107.599854 3032.780029 108.011803 14045.839844 109.065208 3612.439941 109.101677 39211.058594 111.044472 7768.279785 113.929443 2725.159912 116.068787 4985.919922 117.07 9029.820312 119.085823 63923.660156 121.101433 64924.53125 123.080917 4315.779785 123.091766 7285.72998 123.116821 12568.650391 125.096291 7655.689941 125.977547 3042.639893 126.022133 361663.46875 126.029572 3640.959961 129.054703 27335.210938 129.068542 3199.629883 129.102264 6030.75 130.105728 3146.889893 131.085632 30156.779297 133.101288 80712.671875 135.080551 4811.100098 135.107391 5445.910156 135.116898 72343.5 137.096268 11188.099609 143.085495 11786.339844 145.101242 60595.808594 147.065079 66837.929688 147.116852 85791.617188 149.095779 8060.799805 149.132599 66157.65625 151.111679 8149.850098 155.086029 4428.990234 157.101639 15287.419922 159.116882 64451.558594 161.095612 7416.52002 161.132416 86583.40625 163.111588 24687.910156 163.147766 29788.900391 169.101151 10509.269531 171.116714 12382.839844 173.132477 42353.21875 173.719559 3146.820068 175.112305 19497.369141 175.13327 6109.350098 175.148071 86632.9375 177.127457 47272.929688 177.164459 7934.509766 183.116226 11450.450195 185.13237 34038.480469 187.111526 4508.939941 187.148346 31999.490234 189.127899 23920.380859 189.163849 48979.519531 191.143143 11927.950195 197.132385 15447.780273 199.148453 24135.599609 199.709457 3140.639893 201.163742 216789.671875 203.143784 14154.120117 203.179489 23682.910156 205.158752 3993.879883 208.063797 123293.617188 211.147827 33648.679688 213.163666 20747.230469 215.146042 6963.209961 215.179428 145769.359375 217.158768 12606.589844 217.194824 9509.099609 222.080246 14072.280273 225.163254 12816.379883 227.179184 12768.570312 229.158173 27207.119141 229.194092 18812.0 231.173645 15074.299805 234.078903 5944.529785 236.095596 4615.589844 239.179108 23808.349609 241.193985 10093.490234 243.175171 18234.380859 243.210709 28771.160156 245.189911 3114.639893 248.096924 6395.02002 249.502747 3174.219971 251.179764 5188.990234 253.196396 4438.220215 257.18988 18692.210938 262.110626 22741.359375 265.19397 9404.30957 274.11145 10879.730469 276.12677 16701.560547 283.205017 3608.810059 288.125824 32475.359375 290.140472 7369.560059 297.257904 10865.759766 300.127075 14138.629883 302.141296 33957.800781 304.155304 3863.129883 314.141632 24329.839844 316.157928 16736.150391 321.257416 77055.820312 328.157501 13130.150391 330.173218 5587.189941 339.233459 3880.860107 339.267975 178583.703125 342.174316 13258.410156 354.173035 26086.730469 356.188263 13142.719727 358.199951 3929.610107 368.189453 12633.290039 370.201141 3298.689941 382.205658 23658.210938 408.222015 4019.22998 446.271271 7994.160156 464.282684 1124769.75 464.417206 6697.149902 465.284943 7407.22998 555.665894 4170.47998 565.125549 3772.570068 END IONS BEGIN IONS TITLE=CCMSLIB00016291334 PEPMASS=622.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO9S/c1-18(4-7-25(33)31-14-15-41(37,38)39)21-5-6-22-28-23(11-13-30(21,22)3)29(2)12-10-20(32)16-19(29)17-24(28)40-27(36)9-8-26(34)35/h18-24,28,32H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,37,38,39)/t18-,19+,20-,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=CRGHNHOYIYSFLJ-VHFUGAGJSA-N PUBMED=TCDCA_BA.mzML:scan:2510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291334 SCANS=10091 54.029202 6397.390137 76.411583 1762.339966 92.553139 16795.789062 141.015594 18767.740234 147.991135 2807.459961 148.003845 165315.40625 159.115906 2087.97998 178.001312 2033.780029 180.00235 2554.77002 185.102356 2458.570068 232.189423 1909.26001 361.249451 5746.080078 479.276123 9369.320312 486.264679 116665.84375 486.316803 1419.640015 497.287354 11411.959961 522.272766 3489.610107 573.488098 2463.26001 604.291504 22691.220703 622.300903 3742.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016291337 PEPMASS=617.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H49NO9S/c1-18(4-7-25(33)31-14-15-41(37,38)39)21-5-6-22-28-23(11-13-30(21,22)3)29(2)12-10-20(32)16-19(29)17-24(28)40-27(36)9-8-26(34)35/h18-24,28,32H,4-17H2,1-3H3,(H,31,33)(H,34,35)(H,37,38,39)/t18-,19+,20-,21-,22+,23+,24-,28+,29+,30-/m1/s1 INCHIAUX=CRGHNHOYIYSFLJ-VHFUGAGJSA-N PUBMED=TCDCA_BA.mzML:scan:2505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291337 SCANS=10092 51.58424 8539.070312 51.586922 72356.84375 51.773609 2340.530029 55.055229 9274.089844 62.17868 2676.879883 67.055 16382.759766 69.070511 10486.650391 72.283981 2761.22998 74.373413 2959.429932 76.900436 2714.97998 78.12072 3091.449951 79.054947 17612.199219 81.07061 57791.46875 83.086311 20657.849609 83.09021 3166.969971 85.065269 16548.439453 88.554489 2541.459961 91.054657 21621.880859 92.551773 7837.689941 93.070442 57567.261719 95.081337 1882.630005 95.086037 79181.179688 95.092178 3261.090088 97.10173 4737.870117 101.023804 48383.371094 105.070328 59541.71875 107.085953 97901.671875 108.012009 21853.759766 109.065437 4517.180176 109.101662 59574.621094 111.080238 3612.669922 116.068718 3838.889893 117.070442 10738.969727 119.034142 20291.679688 119.072617 3293.560059 119.077721 6168.830078 119.085747 96796.09375 121.094704 1906.390015 121.101387 92790.453125 123.080566 6023.069824 123.116707 18926.210938 125.096291 8330.679688 126.022141 557185.9375 128.063354 3236.560059 129.06987 6491.330078 131.085693 39797.949219 133.101242 121271.070312 135.080948 6188.149902 135.116852 112911.578125 137.096375 19223.800781 138.021973 2698.469971 139.111404 3271.5 143.085953 19599.710938 145.101303 92250.296875 147.116852 132886.421875 149.096191 14933.030273 149.132553 103380.320312 151.111984 12356.339844 155.085693 8476.0 157.101181 22510.320312 159.116882 102742.429688 161.095963 7905.419922 161.132477 132251.796875 161.146332 3496.959961 163.111679 45704.160156 163.147812 34751.199219 165.127762 3826.209961 169.101303 13229.929688 171.11673 24181.439453 173.096054 3455.840088 173.132446 46244.679688 175.112106 31665.080078 175.148056 121481.523438 177.127243 63123.320312 177.164093 7698.790039 180.033844 3427.290039 183.117294 13185.30957 185.132446 50990.03125 186.140442 4477.22998 187.112686 4920.950195 187.148163 47119.378906 189.128036 31472.400391 189.163803 78515.453125 191.142426 19870.330078 194.048462 3447.590088 196.124359 3186.830078 197.132278 13611.169922 199.147934 36509.300781 201.163788 290175.28125 203.142471 20836.279297 203.179169 38904.851562 203.196411 3319.540039 205.15834 4150.0 206.04895 3481.439941 208.043503 6088.180176 208.063797 196251.75 208.084717 5147.629883 211.148056 48466.160156 213.163925 31259.650391 215.145905 6333.140137 215.162598 2487.72998 215.179367 201135.734375 217.158218 16860.169922 217.194504 8592.509766 222.079697 17381.589844 225.163803 25664.060547 227.179138 23145.099609 229.158798 38802.308594 229.193695 26441.279297 231.17511 16008.389648 234.079575 9527.150391 236.0952 7769.879883 239.179306 24996.099609 241.194931 14086.44043 243.174026 25287.75 243.211029 35861.03125 245.189697 6102.160156 248.095566 14898.849609 251.179031 8189.560059 253.195694 5208.509766 254.20343 6358.77002 255.210434 5705.319824 257.189667 27526.949219 257.219879 3909.030029 260.094513 6439.52002 262.110779 32133.519531 264.126556 3835.02002 265.194855 10361.0 274.110687 14800.200195 276.125427 19806.019531 279.210907 5166.470215 283.205383 4111.700195 286.110413 3752.649902 288.126526 54550.460938 290.142212 9928.80957 293.225739 5030.740234 295.242188 7154.790039 297.224304 6012.080078 297.257965 19388.259766 300.126526 18622.029297 302.141937 45624.621094 304.157471 3394.310059 311.237732 3027.689941 311.274597 7132.120117 314.142517 22649.539062 316.157654 20510.109375 321.257446 116042.15625 328.157654 16724.119141 330.173096 9800.570312 339.268066 244322.8125 342.172974 16848.730469 344.188965 5292.759766 354.172943 36932.199219 356.187195 18928.859375 368.189911 14081.969727 370.204102 6672.180176 382.204773 34865.5 384.216156 4781.379883 408.219025 4987.5 446.27478 7033.189941 464.282837 1420221.75 464.420715 10153.459961 465.285034 3741.719971 540.247375 3432.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016291339 PEPMASS=659.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H55NO9S/c1-21(9-12-28(36)34-17-18-44(40,41)42)24-10-11-25-31-26(14-16-33(24,25)3)32(2)15-13-23(35)19-22(32)20-27(31)43-30(39)8-6-4-5-7-29(37)38/h21-27,31,35H,4-20H2,1-3H3,(H,34,36)(H,37,38)(H,40,41,42)/t21-,22+,23-,24-,25+,26+,27-,31+,32+,33-/m1/s1 INCHIAUX=DHVCGKUJADVSHM-XRLFVJMZSA-N PUBMED=TCDCA_BA.mzML:scan:2839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291339 SCANS=10093 51.036411 1987.199951 51.58427 5708.339844 51.586899 52544.359375 51.921589 2009.25 54.26078 1926.630005 55.055061 9090.629883 55.5144 2822.350098 58.104031 2145.620117 66.386864 2388.629883 67.054932 10664.490234 67.058121 2246.090088 67.210747 2511.030029 69.070709 16688.220703 79.054932 13689.959961 81.07058 41194.441406 82.675697 2609.159912 83.086067 11504.530273 84.08139 3294.860107 85.065498 6779.620117 86.097313 3514.879883 86.408363 2468.840088 91.054733 20138.550781 92.54763 4609.240234 92.553917 14906.089844 93.070473 35613.019531 95.086067 55709.851562 97.065193 4684.640137 105.070297 51030.011719 107.085991 66715.84375 108.011757 14989.589844 109.065247 5889.100098 109.101639 38367.230469 109.985733 2501.459961 111.080833 2751.530029 115.075943 3867.040039 116.069519 3515.01001 117.070183 8874.30957 119.085823 70030.273438 121.094543 2217.909912 121.101433 70418.773438 123.080391 3313.909912 123.091782 7470.939941 123.116951 14430.879883 125.096283 8173.660156 126.022118 369485.125 129.069962 3719.929932 129.102631 9919.459961 131.085526 31952.660156 133.101303 78941.507812 135.080475 2887.98999 135.108734 2228.959961 135.116867 73369.476562 135.127335 2824.320068 137.096222 11922.769531 143.070374 44551.429688 143.085388 10243.299805 145.101151 59558.019531 145.11171 4427.319824 147.105377 5532.299805 147.116867 91117.90625 147.443481 3131.850098 149.095947 12930.830078 149.132599 68295.351562 151.112213 7791.700195 155.08548 5734.22998 156.149185 2856.439941 157.101425 19651.970703 159.11673 69715.96875 161.080856 61558.910156 161.094986 3834.080078 161.118942 5138.97998 161.132385 91469.9375 163.111633 34622.289062 163.147766 26495.710938 169.101608 10874.75 171.116714 14373.129883 173.132706 28125.210938 175.112274 19989.25 175.147995 80251.46875 177.127274 42090.28125 177.163849 5394.060059 183.116776 9746.410156 185.132309 32490.529297 187.148224 30644.869141 189.127716 15410.910156 189.163818 44930.671875 191.143539 12719.259766 197.132874 12324.620117 199.147888 24241.869141 201.163742 210767.359375 203.143051 11914.570312 203.179581 22076.720703 208.043777 4658.310059 208.063751 124109.15625 211.148041 33136.5 213.16394 28855.679688 215.144257 7863.060059 215.17926 130349.296875 217.159103 12087.110352 217.195389 8168.609863 222.07933 12149.139648 225.163132 18688.660156 227.179443 17215.099609 229.158401 30678.910156 229.194199 19700.230469 231.173569 12707.379883 234.080276 6566.819824 236.09549 3881.090088 239.179245 21407.679688 241.195038 8448.330078 243.173706 17435.519531 243.21048 29531.310547 245.189957 3947.560059 248.094696 7662.259766 253.196136 4370.080078 254.20488 5813.560059 257.190277 20592.300781 260.096893 4275.560059 262.110382 17718.359375 265.195526 6600.319824 274.111176 12323.820312 276.126251 14643.070312 279.210449 4902.700195 288.126648 39116.769531 290.143005 5969.490234 297.257294 7452.580078 300.125763 12818.740234 302.141663 28163.539062 306.030304 3015.330078 311.27182 3691.590088 314.140808 24410.460938 316.157349 13840.200195 321.257416 78879.351562 328.157715 16005.730469 330.171295 6435.919922 339.226135 5960.709961 339.268158 163057.671875 342.173889 15197.269531 354.172974 25885.949219 356.189331 11214.990234 368.187317 19769.509766 370.20459 5353.890137 382.204224 28452.279297 396.218292 4349.879883 446.272247 17410.529297 464.282776 1015896.4375 464.41745 5976.97998 465.285126 4593.049805 466.28421 3525.879883 549.299988 3280.179932 560.115723 3154.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016291341 PEPMASS=706.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H61NO9S/c1-24(12-15-31(39)37-20-21-47(43,44)45)27-13-14-28-34-29(17-19-36(27,28)3)35(2)18-16-26(38)22-25(35)23-30(34)46-33(42)11-9-7-5-4-6-8-10-32(40)41/h24-30,34,38H,4-23H2,1-3H3,(H,37,39)(H,40,41)(H,43,44,45)/t24-,25+,26-,27-,28+,29+,30-,34+,35+,36-/m1/s1 INCHIAUX=MILFVCKLAKZKRW-ZUEUFLJRSA-N PUBMED=TCDCA_BA.mzML:scan:2987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291341 SCANS=10094 54.02932 27364.820312 56.0303 2709.709961 61.46957 2756.719971 62.830841 2073.040039 64.547798 2290.689941 64.597717 3123.590088 81.434227 2215.159912 84.081177 2611.280029 86.097023 6024.859863 88.530037 2283.389893 92.080887 2255.47998 92.55246 8827.55957 102.619164 2532.189941 104.016083 2555.959961 107.085564 2815.97998 111.635971 2646.47998 123.092072 17192.5 129.102646 8130.330078 130.977356 4812.169922 131.085251 3886.419922 147.979828 3343.26001 148.003922 657771.0625 148.028336 3212.419922 149.132416 2575.27002 156.150162 4761.950195 161.134094 3101.899902 166.014816 4187.129883 177.127884 2627.409912 186.023727 2555.77002 225.091995 2017.609985 225.10965 103293.5625 225.132278 4021.360107 321.260071 6550.910156 339.267914 6863.330078 361.249664 36826.691406 364.282104 134184.125 365.285553 130325.210938 468.257416 5076.129883 486.264801 504389.84375 487.269806 4657.879883 504.275238 65083.640625 522.286987 4051.459961 562.386353 10869.709961 563.370605 30469.119141 581.381287 43702.738281 670.37384 6069.720215 688.382812 16352.549805 706.393616 3315.51001 718.821533 3399.22998 732.902527 3048.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016291343 PEPMASS=701.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H61NO9S/c1-24(12-15-31(39)37-20-21-47(43,44)45)27-13-14-28-34-29(17-19-36(27,28)3)35(2)18-16-26(38)22-25(35)23-30(34)46-33(42)11-9-7-5-4-6-8-10-32(40)41/h24-30,34,38H,4-23H2,1-3H3,(H,37,39)(H,40,41)(H,43,44,45)/t24-,25+,26-,27-,28+,29+,30-,34+,35+,36-/m1/s1 INCHIAUX=MILFVCKLAKZKRW-ZUEUFLJRSA-N PUBMED=TCDCA_BA.mzML:scan:2989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291343 SCANS=10095 51.584259 16764.949219 51.586922 147675.296875 55.055092 21395.509766 58.990768 4854.919922 60.072029 6337.02002 60.422249 4687.310059 65.9104 6226.560059 67.055206 42069.660156 69.070663 21461.019531 79.055054 44910.308594 81.070641 121364.617188 83.049789 13762.259766 83.086273 46255.660156 85.065529 30382.259766 91.05471 54484.820312 92.5485 14502.929688 92.554283 12344.450195 93.065041 10482.799805 93.070488 123700.421875 95.049988 9150.889648 95.080391 9403.410156 95.086151 160289.765625 97.065338 13059.959961 97.101692 15305.320312 101.916283 5735.919922 105.070297 116338.351562 107.085953 202845.1875 108.011742 45869.070312 109.06514 10562.009766 109.101723 140979.0625 111.080841 8518.820312 111.117401 7278.709961 116.069237 11685.709961 117.070152 26853.369141 119.085854 197735.625 120.806419 6192.279785 121.101463 236187.078125 123.080704 10914.5 123.091972 8927.669922 123.116997 36223.210938 125.096413 20788.349609 126.022186 1095992.5 129.069977 13631.910156 129.102921 6467.259766 131.085724 89791.320312 133.091248 12567.580078 133.101334 272277.15625 135.080368 13091.25 135.109146 5135.379883 135.116898 208893.171875 137.096466 35950.089844 137.131866 6437.040039 138.132584 5396.399902 139.111679 45698.730469 143.085312 34182.730469 145.101349 184575.3125 147.079544 6331.620117 147.116943 253335.609375 149.096268 28983.789062 149.132584 181473.171875 151.112152 27599.400391 155.085449 19457.130859 156.054672 7566.779785 157.101044 52517.640625 159.116928 217292.21875 161.096405 19316.859375 161.132507 276891.3125 163.111862 91611.882812 163.14798 79362.21875 164.037415 8770.769531 165.128403 7525.640137 169.101669 32966.898438 171.117126 48039.898438 173.132477 100989.023438 175.112335 66898.703125 175.148178 237425.390625 177.127426 135786.984375 177.163666 14142.889648 180.032532 10164.839844 183.117065 32199.080078 185.117783 12991.740234 185.132416 98240.773438 187.11203 10291.549805 187.148331 106373.59375 189.127792 62991.75 189.163849 151172.953125 191.143005 45017.058594 196.125565 9112.009766 197.132767 23338.820312 199.147934 68198.8125 201.132782 10059.480469 201.163834 641458.375 203.12793 152567.46875 203.143967 34503.089844 203.17926 67641.15625 205.159073 14621.709961 206.048645 15750.879883 208.043716 16248.030273 208.063797 359004.5625 209.132507 9054.589844 211.148132 113989.796875 213.163879 59829.558594 215.143951 19907.769531 215.179428 368672.96875 217.158875 36893.949219 217.195786 23892.060547 218.146423 6669.299805 222.079422 38947.980469 225.163177 37477.320312 227.178787 36462.820312 229.159164 75801.882812 229.194534 53343.441406 231.17453 37151.988281 234.078781 21633.359375 236.095993 10541.200195 239.179214 51112.25 241.194534 27344.869141 243.174286 32451.349609 243.210663 73343.34375 245.190186 11265.150391 248.095932 26139.970703 250.109207 13377.889648 251.180237 12881.959961 253.193817 9655.620117 254.202484 13509.910156 255.210175 11625.580078 257.190582 57842.449219 257.225586 11217.80957 260.094116 12695.709961 262.11084 76751.546875 264.126099 8225.25 265.195648 20410.919922 274.109985 33221.730469 276.126678 41732.671875 279.211273 16204.870117 283.20578 9658.169922 288.126373 103121.273438 290.142242 20066.990234 295.24231 11922.540039 297.256989 45437.96875 300.127441 39877.011719 302.142151 96243.867188 302.680969 6929.990234 311.274017 17077.529297 314.143097 67423.5625 316.157623 34950.300781 321.257599 209830.125 328.157837 51647.941406 330.173309 15359.200195 339.226471 15571.879883 339.268311 522244.875 342.173645 49244.398438 354.172821 63102.941406 356.190155 32958.921875 368.18924 43781.429688 370.203491 14882.549805 382.204651 83427.28125 384.220764 7714.160156 408.215698 7816.240234 446.269531 29064.720703 462.268616 9377.410156 464.28299 2821495.0 464.417786 16875.830078 465.286652 22745.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016291345 PEPMASS=645.379 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Adipic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C32H53NO9S/c1-20(8-11-27(35)33-16-17-43(39,40)41)23-9-10-24-30-25(13-15-32(23,24)3)31(2)14-12-22(18-21(31)19-26(30)34)42-29(38)7-5-4-6-28(36)37/h20-26,30,34H,4-19H2,1-3H3,(H,33,35)(H,36,37)(H,39,40,41)/t20-,21+,22-,23-,24+,25+,26-,30+,31+,32-/m1/s1 INCHIAUX=MDCUIOOMXFNSJF-OUMKIZRCSA-N PUBMED=TCDCA_BA.mzML:scan:2790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291345 SCANS=10096 50.050678 2550.51001 51.586811 59423.671875 55.05505 8460.469727 61.672001 2267.840088 63.021061 2590.129883 63.202301 2514.219971 65.580482 2684.790039 66.811882 2368.26001 67.054939 10039.480469 69.07058 4187.970215 78.276443 2365.850098 79.054817 11639.019531 81.066322 3216.820068 81.070572 36078.621094 83.049652 4798.200195 83.086197 14779.120117 84.08123 2444.280029 85.065353 7820.399902 86.096764 3069.25 89.091888 2525.820068 91.05481 18484.789062 92.549156 9610.070312 93.066261 3312.429932 93.07058 36151.390625 93.493172 2880.120117 95.080406 3743.01001 95.086037 48585.25 97.101562 5338.040039 101.060059 20102.099609 105.063988 4630.810059 105.070267 47185.628906 107.08596 58385.800781 107.599854 3032.780029 108.011803 14045.839844 109.065208 3612.439941 109.101677 39211.058594 111.044472 7768.279785 113.929443 2725.159912 116.068787 4985.919922 117.07 9029.820312 119.085823 63923.660156 121.101433 64924.53125 123.080917 4315.779785 123.091766 7285.72998 123.116821 12568.650391 125.096291 7655.689941 125.977547 3042.639893 126.022133 361663.46875 126.029572 3640.959961 129.054703 27335.210938 129.068542 3199.629883 129.102264 6030.75 130.105728 3146.889893 131.085632 30156.779297 133.101288 80712.671875 135.080551 4811.100098 135.107391 5445.910156 135.116898 72343.5 137.096268 11188.099609 143.085495 11786.339844 145.101242 60595.808594 147.065079 66837.929688 147.116852 85791.617188 149.095779 8060.799805 149.132599 66157.65625 151.111679 8149.850098 155.086029 4428.990234 157.101639 15287.419922 159.116882 64451.558594 161.095612 7416.52002 161.132416 86583.40625 163.111588 24687.910156 163.147766 29788.900391 169.101151 10509.269531 171.116714 12382.839844 173.132477 42353.21875 173.719559 3146.820068 175.112305 19497.369141 175.13327 6109.350098 175.148071 86632.9375 177.127457 47272.929688 177.164459 7934.509766 183.116226 11450.450195 185.13237 34038.480469 187.111526 4508.939941 187.148346 31999.490234 189.127899 23920.380859 189.163849 48979.519531 191.143143 11927.950195 197.132385 15447.780273 199.148453 24135.599609 199.709457 3140.639893 201.163742 216789.671875 203.143784 14154.120117 203.179489 23682.910156 205.158752 3993.879883 208.063797 123293.617188 211.147827 33648.679688 213.163666 20747.230469 215.146042 6963.209961 215.179428 145769.359375 217.158768 12606.589844 217.194824 9509.099609 222.080246 14072.280273 225.163254 12816.379883 227.179184 12768.570312 229.158173 27207.119141 229.194092 18812.0 231.173645 15074.299805 234.078903 5944.529785 236.095596 4615.589844 239.179108 23808.349609 241.193985 10093.490234 243.175171 18234.380859 243.210709 28771.160156 245.189911 3114.639893 248.096924 6395.02002 249.502747 3174.219971 251.179764 5188.990234 253.196396 4438.220215 257.18988 18692.210938 262.110626 22741.359375 265.19397 9404.30957 274.11145 10879.730469 276.12677 16701.560547 283.205017 3608.810059 288.125824 32475.359375 290.140472 7369.560059 297.257904 10865.759766 300.127075 14138.629883 302.141296 33957.800781 304.155304 3863.129883 314.141632 24329.839844 316.157928 16736.150391 321.257416 77055.820312 328.157501 13130.150391 330.173218 5587.189941 339.233459 3880.860107 339.267975 178583.703125 342.174316 13258.410156 354.173035 26086.730469 356.188263 13142.719727 358.199951 3929.610107 368.189453 12633.290039 370.201141 3298.689941 382.205658 23658.210938 408.222015 4019.22998 446.271271 7994.160156 464.282684 1124769.75 464.417206 6697.149902 465.284943 7407.22998 555.665894 4170.47998 565.125549 3772.570068 END IONS BEGIN IONS TITLE=CCMSLIB00016291347 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CC(=O)O[C@H]5C[C@H]6[C@@H](CC[C@@H]7C[C@H](O)CC[C@@]76C)[C@@H]6CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-15-46(60)56-23-24-71(66,67)68)38-11-14-41-51-42(19-22-54(38,41)5)53(4)21-18-36(26-34(53)27-44(51)59)69-49(64)29-50(65)70-45-28-43-37(10-9-33-25-35(58)17-20-52(33,43)3)40-13-12-39(55(40,45)6)32(2)8-16-47(61)57-30-48(62)63/h31-45,51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=ZFAXCDWPTXQCBG-HRYKAEKVSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291347 SCANS=10097 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 7255.680176 67.054993 68595.953125 69.070633 24142.509766 70.350357 8223.780273 79.054787 67327.648438 81.070534 218712.734375 83.049789 11211.540039 83.086014 53933.320312 85.065407 54017.480469 85.610313 8542.799805 91.054779 82774.09375 92.549492 14565.040039 92.55439 12980.990234 93.070427 189928.046875 95.086037 262351.15625 97.065147 16691.75 97.101822 15000.980469 105.070251 197246.28125 107.08593 341169.71875 108.011681 71067.789062 109.065262 18874.75 109.101578 210251.09375 116.068977 18283.5 117.070236 41012.019531 119.078613 5931.390137 119.085701 320817.71875 119.094368 12951.370117 121.066338 8893.009766 121.092232 9558.889648 121.093903 5120.879883 121.101341 317956.5 123.080406 22815.869141 123.117317 61226.339844 124.647247 8095.930176 125.096313 26997.339844 126.022087 1825714.5 129.070496 26885.970703 131.085541 124216.421875 133.101212 393880.53125 135.080734 33001.761719 135.116852 334026.65625 137.095856 55054.910156 137.13237 11969.620117 143.085938 66457.59375 145.101181 274443.9375 147.116776 386439.375 148.378815 9466.620117 149.096436 41921.519531 149.132431 320951.34375 151.112213 30580.990234 155.085953 26031.560547 157.101379 98916.671875 159.116806 363374.375 161.095673 27070.25 161.118637 14847.889648 161.132401 414363.375 163.111633 166233.296875 163.148178 129454.742188 164.036957 14478.660156 169.101105 48673.410156 171.116516 70779.226562 173.097534 11533.740234 173.132492 160755.578125 175.111984 105538.226562 175.14801 353575.40625 177.127182 226703.53125 177.163452 32052.390625 181.09938 9352.05957 183.116959 67260.976562 185.132416 179769.5 187.112503 24464.640625 187.147995 177431.828125 189.12735 107793.523438 189.163666 256655.671875 191.142654 60598.351562 197.132599 42334.230469 199.148117 133373.578125 201.126053 10903.459961 201.132797 12401.379883 201.163727 903569.9375 202.167297 21870.980469 203.143188 74309.429688 203.179245 98244.171875 205.158005 22542.710938 206.047729 11005.839844 208.043777 24495.970703 208.06369 546749.0 209.132065 16834.390625 211.147949 176205.4375 213.163513 129239.90625 215.143707 32362.720703 215.179245 652564.9375 216.185074 14745.330078 217.1586 42857.628906 217.195114 36308.609375 222.079041 53891.148438 223.149628 12676.839844 225.163528 85790.09375 227.179688 74943.34375 229.158859 138164.578125 229.194122 99606.84375 231.173767 54136.800781 233.19165 14286.990234 234.079742 39517.859375 236.095078 29553.970703 239.179413 117491.96875 241.195328 41120.898438 243.174271 59744.800781 243.210556 133800.453125 245.189529 23963.740234 248.095352 33474.980469 248.506943 11045.849609 250.110046 17250.970703 251.178314 21333.169922 251.476929 9362.860352 253.194183 22863.519531 254.202057 44846.359375 255.210892 24793.199219 257.189819 87992.203125 259.205414 11657.049805 260.094879 24849.560547 262.109985 96585.390625 264.129791 10577.660156 265.194336 33656.628906 274.109253 43374.730469 276.126373 62993.519531 283.205078 12708.519531 286.111267 14461.900391 288.126221 167190.390625 290.142426 36489.511719 295.242615 19954.589844 297.224518 19721.849609 297.257507 49533.289062 300.126251 53277.449219 302.141663 125095.15625 311.273041 16939.189453 314.141998 99658.40625 316.157227 55484.878906 321.257385 378573.84375 321.295715 15653.769531 328.158356 70173.976562 330.172943 22498.960938 339.268036 763191.9375 340.272034 16644.660156 342.172089 65952.023438 354.173035 91334.992188 356.189453 48671.421875 368.190094 45722.640625 370.204956 22707.609375 382.204773 98660.992188 384.220581 10651.870117 446.270569 11598.769531 464.146423 31363.919922 464.177124 23934.849609 464.282654 5176309.0 464.417755 27565.029297 465.285522 161267.828125 466.286011 17514.859375 482.292694 84291.3125 718.142883 11064.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016291349 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CC(=O)O[C@@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]76)C5)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-15-46(60)56-23-24-71(66,67)68)38-11-14-41-51-42(19-22-54(38,41)5)53(4)21-18-36(26-34(53)27-44(51)58)70-50(65)29-49(64)69-35-17-20-52(3)33(25-35)9-10-37-40-13-12-39(55(40,6)45(59)28-43(37)52)32(2)8-16-47(61)57-30-48(62)63/h31-45,51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=GSXLRBYRKNCZBQ-HRYKAEKVSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291349 SCANS=10098 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 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ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CC(=O)O[C@H]4C[C@H]5[C@@H](CC[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]5CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]45C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-15-46(60)56-23-24-71(66,67)68)38-11-14-41-51-42(19-22-54(38,41)5)53(4)21-18-36(59)26-34(53)27-44(51)69-49(64)29-50(65)70-45-28-43-37(10-9-33-25-35(58)17-20-52(33,43)3)40-13-12-39(55(40,45)6)32(2)8-16-47(61)57-30-48(62)63/h31-45,51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=FJTFURMSSASYAL-HRYKAEKVSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291351 SCANS=10099 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 7255.680176 67.054993 68595.953125 69.070633 24142.509766 70.350357 8223.780273 79.054787 67327.648438 81.070534 218712.734375 83.049789 11211.540039 83.086014 53933.320312 85.065407 54017.480469 85.610313 8542.799805 91.054779 82774.09375 92.549492 14565.040039 92.55439 12980.990234 93.070427 189928.046875 95.086037 262351.15625 97.065147 16691.75 97.101822 15000.980469 105.070251 197246.28125 107.08593 341169.71875 108.011681 71067.789062 109.065262 18874.75 109.101578 210251.09375 116.068977 18283.5 117.070236 41012.019531 119.078613 5931.390137 119.085701 320817.71875 119.094368 12951.370117 121.066338 8893.009766 121.092232 9558.889648 121.093903 5120.879883 121.101341 317956.5 123.080406 22815.869141 123.117317 61226.339844 124.647247 8095.930176 125.096313 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BEGIN IONS TITLE=CCMSLIB00016291353 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycochenodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CC(=O)O[C@@H]5C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]6CC[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@H]7[C@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-13-45(60)56-23-24-71(66,67)68)37-9-11-39-50-41(17-21-54(37,39)5)53(4)20-16-36(26-34(53)27-43(50)59)69-48(64)29-49(65)70-44-28-33-25-35(58)15-19-52(33,3)42-18-22-55(6)38(10-12-40(55)51(42)44)32(2)8-14-46(61)57-30-47(62)63/h31-44,50-51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,50+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=IZKAMZKMIPNTKE-UTEIFJJJSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291353 SCANS=10100 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 7255.680176 67.054993 68595.953125 69.070633 24142.509766 70.350357 8223.780273 79.054787 67327.648438 81.070534 218712.734375 83.049789 11211.540039 83.086014 53933.320312 85.065407 54017.480469 85.610313 8542.799805 91.054779 82774.09375 92.549492 14565.040039 92.55439 12980.990234 93.070427 189928.046875 95.086037 262351.15625 97.065147 16691.75 97.101822 15000.980469 105.070251 197246.28125 107.08593 341169.71875 108.011681 71067.789062 109.065262 18874.75 109.101578 210251.09375 116.068977 18283.5 117.070236 41012.019531 119.078613 5931.390137 119.085701 320817.71875 119.094368 12951.370117 121.066338 8893.009766 121.092232 9558.889648 121.093903 5120.879883 121.101341 317956.5 123.080406 22815.869141 123.117317 61226.339844 124.647247 8095.930176 125.096313 26997.339844 126.022087 1825714.5 129.070496 26885.970703 131.085541 124216.421875 133.101212 393880.53125 135.080734 33001.761719 135.116852 334026.65625 137.095856 55054.910156 137.13237 11969.620117 143.085938 66457.59375 145.101181 274443.9375 147.116776 386439.375 148.378815 9466.620117 149.096436 41921.519531 149.132431 320951.34375 151.112213 30580.990234 155.085953 26031.560547 157.101379 98916.671875 159.116806 363374.375 161.095673 27070.25 161.118637 14847.889648 161.132401 414363.375 163.111633 166233.296875 163.148178 129454.742188 164.036957 14478.660156 169.101105 48673.410156 171.116516 70779.226562 173.097534 11533.740234 173.132492 160755.578125 175.111984 105538.226562 175.14801 353575.40625 177.127182 226703.53125 177.163452 32052.390625 181.09938 9352.05957 183.116959 67260.976562 185.132416 179769.5 187.112503 24464.640625 187.147995 177431.828125 189.12735 107793.523438 189.163666 256655.671875 191.142654 60598.351562 197.132599 42334.230469 199.148117 133373.578125 201.126053 10903.459961 201.132797 12401.379883 201.163727 903569.9375 202.167297 21870.980469 203.143188 74309.429688 203.179245 98244.171875 205.158005 22542.710938 206.047729 11005.839844 208.043777 24495.970703 208.06369 546749.0 209.132065 16834.390625 211.147949 176205.4375 213.163513 129239.90625 215.143707 32362.720703 215.179245 652564.9375 216.185074 14745.330078 217.1586 42857.628906 217.195114 36308.609375 222.079041 53891.148438 223.149628 12676.839844 225.163528 85790.09375 227.179688 74943.34375 229.158859 138164.578125 229.194122 99606.84375 231.173767 54136.800781 233.19165 14286.990234 234.079742 39517.859375 236.095078 29553.970703 239.179413 117491.96875 241.195328 41120.898438 243.174271 59744.800781 243.210556 133800.453125 245.189529 23963.740234 248.095352 33474.980469 248.506943 11045.849609 250.110046 17250.970703 251.178314 21333.169922 251.476929 9362.860352 253.194183 22863.519531 254.202057 44846.359375 255.210892 24793.199219 257.189819 87992.203125 259.205414 11657.049805 260.094879 24849.560547 262.109985 96585.390625 264.129791 10577.660156 265.194336 33656.628906 274.109253 43374.730469 276.126373 62993.519531 283.205078 12708.519531 286.111267 14461.900391 288.126221 167190.390625 290.142426 36489.511719 295.242615 19954.589844 297.224518 19721.849609 297.257507 49533.289062 300.126251 53277.449219 302.141663 125095.15625 311.273041 16939.189453 314.141998 99658.40625 316.157227 55484.878906 321.257385 378573.84375 321.295715 15653.769531 328.158356 70173.976562 330.172943 22498.960938 339.268036 763191.9375 340.272034 16644.660156 342.172089 65952.023438 354.173035 91334.992188 356.189453 48671.421875 368.190094 45722.640625 370.204956 22707.609375 382.204773 98660.992188 384.220581 10651.870117 446.270569 11598.769531 464.146423 31363.919922 464.177124 23934.849609 464.282654 5176309.0 464.417755 27565.029297 465.285522 161267.828125 466.286011 17514.859375 482.292694 84291.3125 718.142883 11064.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016291355 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CC(=O)O[C@@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]65)C4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-15-46(60)56-23-24-71(66,67)68)38-11-14-41-51-42(19-22-54(38,41)5)53(4)20-17-35(58)25-34(53)27-44(51)70-50(65)29-49(64)69-36-18-21-52(3)33(26-36)9-10-37-40-13-12-39(55(40,6)45(59)28-43(37)52)32(2)8-16-47(61)57-30-48(62)63/h31-45,51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42+,43+,44-,45+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=ZRSTTWDMTIOHNJ-HRYKAEKVSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291355 SCANS=10101 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 7255.680176 67.054993 68595.953125 69.070633 24142.509766 70.350357 8223.780273 79.054787 67327.648438 81.070534 218712.734375 83.049789 11211.540039 83.086014 53933.320312 85.065407 54017.480469 85.610313 8542.799805 91.054779 82774.09375 92.549492 14565.040039 92.55439 12980.990234 93.070427 189928.046875 95.086037 262351.15625 97.065147 16691.75 97.101822 15000.980469 105.070251 197246.28125 107.08593 341169.71875 108.011681 71067.789062 109.065262 18874.75 109.101578 210251.09375 116.068977 18283.5 117.070236 41012.019531 119.078613 5931.390137 119.085701 320817.71875 119.094368 12951.370117 121.066338 8893.009766 121.092232 9558.889648 121.093903 5120.879883 121.101341 317956.5 123.080406 22815.869141 123.117317 61226.339844 124.647247 8095.930176 125.096313 26997.339844 126.022087 1825714.5 129.070496 26885.970703 131.085541 124216.421875 133.101212 393880.53125 135.080734 33001.761719 135.116852 334026.65625 137.095856 55054.910156 137.13237 11969.620117 143.085938 66457.59375 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208.06369 546749.0 209.132065 16834.390625 211.147949 176205.4375 213.163513 129239.90625 215.143707 32362.720703 215.179245 652564.9375 216.185074 14745.330078 217.1586 42857.628906 217.195114 36308.609375 222.079041 53891.148438 223.149628 12676.839844 225.163528 85790.09375 227.179688 74943.34375 229.158859 138164.578125 229.194122 99606.84375 231.173767 54136.800781 233.19165 14286.990234 234.079742 39517.859375 236.095078 29553.970703 239.179413 117491.96875 241.195328 41120.898438 243.174271 59744.800781 243.210556 133800.453125 245.189529 23963.740234 248.095352 33474.980469 248.506943 11045.849609 250.110046 17250.970703 251.178314 21333.169922 251.476929 9362.860352 253.194183 22863.519531 254.202057 44846.359375 255.210892 24793.199219 257.189819 87992.203125 259.205414 11657.049805 260.094879 24849.560547 262.109985 96585.390625 264.129791 10577.660156 265.194336 33656.628906 274.109253 43374.730469 276.126373 62993.519531 283.205078 12708.519531 286.111267 14461.900391 288.126221 167190.390625 290.142426 36489.511719 295.242615 19954.589844 297.224518 19721.849609 297.257507 49533.289062 300.126251 53277.449219 302.141663 125095.15625 311.273041 16939.189453 314.141998 99658.40625 316.157227 55484.878906 321.257385 378573.84375 321.295715 15653.769531 328.158356 70173.976562 330.172943 22498.960938 339.268036 763191.9375 340.272034 16644.660156 342.172089 65952.023438 354.173035 91334.992188 356.189453 48671.421875 368.190094 45722.640625 370.204956 22707.609375 382.204773 98660.992188 384.220581 10651.870117 446.270569 11598.769531 464.146423 31363.919922 464.177124 23934.849609 464.282654 5176309.0 464.417755 27565.029297 465.285522 161267.828125 466.286011 17514.859375 482.292694 84291.3125 718.142883 11064.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016291357 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycochenodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CC(=O)O[C@@H]4C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@H]6[C@H]45)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-13-45(60)56-23-24-71(66,67)68)37-9-11-39-50-41(17-21-54(37,39)5)52(3)19-15-35(58)25-33(52)27-43(50)69-48(64)29-49(65)70-44-28-34-26-36(59)16-20-53(34,4)42-18-22-55(6)38(10-12-40(55)51(42)44)32(2)8-14-46(61)57-30-47(62)63/h31-44,50-51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,50+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=UQFPSTJQNDVKDS-UTEIFJJJSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291357 SCANS=10102 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 7255.680176 67.054993 68595.953125 69.070633 24142.509766 70.350357 8223.780273 79.054787 67327.648438 81.070534 218712.734375 83.049789 11211.540039 83.086014 53933.320312 85.065407 54017.480469 85.610313 8542.799805 91.054779 82774.09375 92.549492 14565.040039 92.55439 12980.990234 93.070427 189928.046875 95.086037 262351.15625 97.065147 16691.75 97.101822 15000.980469 105.070251 197246.28125 107.08593 341169.71875 108.011681 71067.789062 109.065262 18874.75 109.101578 210251.09375 116.068977 18283.5 117.070236 41012.019531 119.078613 5931.390137 119.085701 320817.71875 119.094368 12951.370117 121.066338 8893.009766 121.092232 9558.889648 121.093903 5120.879883 121.101341 317956.5 123.080406 22815.869141 123.117317 61226.339844 124.647247 8095.930176 125.096313 26997.339844 126.022087 1825714.5 129.070496 26885.970703 131.085541 124216.421875 133.101212 393880.53125 135.080734 33001.761719 135.116852 334026.65625 137.095856 55054.910156 137.13237 11969.620117 143.085938 66457.59375 145.101181 274443.9375 147.116776 386439.375 148.378815 9466.620117 149.096436 41921.519531 149.132431 320951.34375 151.112213 30580.990234 155.085953 26031.560547 157.101379 98916.671875 159.116806 363374.375 161.095673 27070.25 161.118637 14847.889648 161.132401 414363.375 163.111633 166233.296875 163.148178 129454.742188 164.036957 14478.660156 169.101105 48673.410156 171.116516 70779.226562 173.097534 11533.740234 173.132492 160755.578125 175.111984 105538.226562 175.14801 353575.40625 177.127182 226703.53125 177.163452 32052.390625 181.09938 9352.05957 183.116959 67260.976562 185.132416 179769.5 187.112503 24464.640625 187.147995 177431.828125 189.12735 107793.523438 189.163666 256655.671875 191.142654 60598.351562 197.132599 42334.230469 199.148117 133373.578125 201.126053 10903.459961 201.132797 12401.379883 201.163727 903569.9375 202.167297 21870.980469 203.143188 74309.429688 203.179245 98244.171875 205.158005 22542.710938 206.047729 11005.839844 208.043777 24495.970703 208.06369 546749.0 209.132065 16834.390625 211.147949 176205.4375 213.163513 129239.90625 215.143707 32362.720703 215.179245 652564.9375 216.185074 14745.330078 217.1586 42857.628906 217.195114 36308.609375 222.079041 53891.148438 223.149628 12676.839844 225.163528 85790.09375 227.179688 74943.34375 229.158859 138164.578125 229.194122 99606.84375 231.173767 54136.800781 233.19165 14286.990234 234.079742 39517.859375 236.095078 29553.970703 239.179413 117491.96875 241.195328 41120.898438 243.174271 59744.800781 243.210556 133800.453125 245.189529 23963.740234 248.095352 33474.980469 248.506943 11045.849609 250.110046 17250.970703 251.178314 21333.169922 251.476929 9362.860352 253.194183 22863.519531 254.202057 44846.359375 255.210892 24793.199219 257.189819 87992.203125 259.205414 11657.049805 260.094879 24849.560547 262.109985 96585.390625 264.129791 10577.660156 265.194336 33656.628906 274.109253 43374.730469 276.126373 62993.519531 283.205078 12708.519531 286.111267 14461.900391 288.126221 167190.390625 290.142426 36489.511719 295.242615 19954.589844 297.224518 19721.849609 297.257507 49533.289062 300.126251 53277.449219 302.141663 125095.15625 311.273041 16939.189453 314.141998 99658.40625 316.157227 55484.878906 321.257385 378573.84375 321.295715 15653.769531 328.158356 70173.976562 330.172943 22498.960938 339.268036 763191.9375 340.272034 16644.660156 342.172089 65952.023438 354.173035 91334.992188 356.189453 48671.421875 368.190094 45722.640625 370.204956 22707.609375 382.204773 98660.992188 384.220581 10651.870117 446.270569 11598.769531 464.146423 31363.919922 464.177124 23934.849609 464.282654 5176309.0 464.417755 27565.029297 465.285522 161267.828125 466.286011 17514.859375 482.292694 84291.3125 718.142883 11064.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016291360 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycochenodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CC(=O)O[C@@H]5C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]6CC[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]7[C@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-13-45(60)56-23-24-71(66,67)68)38-10-12-40-51-42(18-22-55(38,40)6)52(3)19-15-35(58)25-33(52)28-44(51)70-49(65)29-48(64)69-36-16-20-53(4)34(26-36)27-43(59)50-39-11-9-37(54(39,5)21-17-41(50)53)32(2)8-14-46(61)57-30-47(62)63/h31-44,50-51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,50+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=UVMNGNWSTGXSOI-UTEIFJJJSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291360 SCANS=10103 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 7255.680176 67.054993 68595.953125 69.070633 24142.509766 70.350357 8223.780273 79.054787 67327.648438 81.070534 218712.734375 83.049789 11211.540039 83.086014 53933.320312 85.065407 54017.480469 85.610313 8542.799805 91.054779 82774.09375 92.549492 14565.040039 92.55439 12980.990234 93.070427 189928.046875 95.086037 262351.15625 97.065147 16691.75 97.101822 15000.980469 105.070251 197246.28125 107.08593 341169.71875 108.011681 71067.789062 109.065262 18874.75 109.101578 210251.09375 116.068977 18283.5 117.070236 41012.019531 119.078613 5931.390137 119.085701 320817.71875 119.094368 12951.370117 121.066338 8893.009766 121.092232 9558.889648 121.093903 5120.879883 121.101341 317956.5 123.080406 22815.869141 123.117317 61226.339844 124.647247 8095.930176 125.096313 26997.339844 126.022087 1825714.5 129.070496 26885.970703 131.085541 124216.421875 133.101212 393880.53125 135.080734 33001.761719 135.116852 334026.65625 137.095856 55054.910156 137.13237 11969.620117 143.085938 66457.59375 145.101181 274443.9375 147.116776 386439.375 148.378815 9466.620117 149.096436 41921.519531 149.132431 320951.34375 151.112213 30580.990234 155.085953 26031.560547 157.101379 98916.671875 159.116806 363374.375 161.095673 27070.25 161.118637 14847.889648 161.132401 414363.375 163.111633 166233.296875 163.148178 129454.742188 164.036957 14478.660156 169.101105 48673.410156 171.116516 70779.226562 173.097534 11533.740234 173.132492 160755.578125 175.111984 105538.226562 175.14801 353575.40625 177.127182 226703.53125 177.163452 32052.390625 181.09938 9352.05957 183.116959 67260.976562 185.132416 179769.5 187.112503 24464.640625 187.147995 177431.828125 189.12735 107793.523438 189.163666 256655.671875 191.142654 60598.351562 197.132599 42334.230469 199.148117 133373.578125 201.126053 10903.459961 201.132797 12401.379883 201.163727 903569.9375 202.167297 21870.980469 203.143188 74309.429688 203.179245 98244.171875 205.158005 22542.710938 206.047729 11005.839844 208.043777 24495.970703 208.06369 546749.0 209.132065 16834.390625 211.147949 176205.4375 213.163513 129239.90625 215.143707 32362.720703 215.179245 652564.9375 216.185074 14745.330078 217.1586 42857.628906 217.195114 36308.609375 222.079041 53891.148438 223.149628 12676.839844 225.163528 85790.09375 227.179688 74943.34375 229.158859 138164.578125 229.194122 99606.84375 231.173767 54136.800781 233.19165 14286.990234 234.079742 39517.859375 236.095078 29553.970703 239.179413 117491.96875 241.195328 41120.898438 243.174271 59744.800781 243.210556 133800.453125 245.189529 23963.740234 248.095352 33474.980469 248.506943 11045.849609 250.110046 17250.970703 251.178314 21333.169922 251.476929 9362.860352 253.194183 22863.519531 254.202057 44846.359375 255.210892 24793.199219 257.189819 87992.203125 259.205414 11657.049805 260.094879 24849.560547 262.109985 96585.390625 264.129791 10577.660156 265.194336 33656.628906 274.109253 43374.730469 276.126373 62993.519531 283.205078 12708.519531 286.111267 14461.900391 288.126221 167190.390625 290.142426 36489.511719 295.242615 19954.589844 297.224518 19721.849609 297.257507 49533.289062 300.126251 53277.449219 302.141663 125095.15625 311.273041 16939.189453 314.141998 99658.40625 316.157227 55484.878906 321.257385 378573.84375 321.295715 15653.769531 328.158356 70173.976562 330.172943 22498.960938 339.268036 763191.9375 340.272034 16644.660156 342.172089 65952.023438 354.173035 91334.992188 356.189453 48671.421875 368.190094 45722.640625 370.204956 22707.609375 382.204773 98660.992188 384.220581 10651.870117 446.270569 11598.769531 464.146423 31363.919922 464.177124 23934.849609 464.282654 5176309.0 464.417755 27565.029297 465.285522 161267.828125 466.286011 17514.859375 482.292694 84291.3125 718.142883 11064.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016291362 PEPMASS=999.601 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=taurochenodeoxycholic-acid_Malonic acid_Glycochenodeoxycholic acid (known isomers: 7; isobaric peaks in run: 0) [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CC(=O)O[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6CC[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C55H88N2O13S/c1-31(7-13-45(60)56-23-24-71(66,67)68)37-9-11-39-50-41(17-21-54(37,39)5)52(3)19-15-35(25-33(52)27-43(50)58)69-48(64)29-49(65)70-36-16-20-53(4)34(26-36)28-44(59)51-40-12-10-38(55(40,6)22-18-42(51)53)32(2)8-14-46(61)57-30-47(62)63/h31-44,50-51,58-59H,7-30H2,1-6H3,(H,56,60)(H,57,61)(H,62,63)(H,66,67,68)/t31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,50+,51+,52+,53+,54-,55-/m1/s1 INCHIAUX=MTLHZWKENIKEGC-UTEIFJJJSA-N PUBMED=TCDCA_BA.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291362 SCANS=10104 50.905602 7418.529785 51.584202 29496.669922 51.586899 264886.90625 55.05513 25330.570312 57.847759 7559.290039 63.99696 7255.680176 67.054993 68595.953125 69.070633 24142.509766 70.350357 8223.780273 79.054787 67327.648438 81.070534 218712.734375 83.049789 11211.540039 83.086014 53933.320312 85.065407 54017.480469 85.610313 8542.799805 91.054779 82774.09375 92.549492 14565.040039 92.55439 12980.990234 93.070427 189928.046875 95.086037 262351.15625 97.065147 16691.75 97.101822 15000.980469 105.070251 197246.28125 107.08593 341169.71875 108.011681 71067.789062 109.065262 18874.75 109.101578 210251.09375 116.068977 18283.5 117.070236 41012.019531 119.078613 5931.390137 119.085701 320817.71875 119.094368 12951.370117 121.066338 8893.009766 121.092232 9558.889648 121.093903 5120.879883 121.101341 317956.5 123.080406 22815.869141 123.117317 61226.339844 124.647247 8095.930176 125.096313 26997.339844 126.022087 1825714.5 129.070496 26885.970703 131.085541 124216.421875 133.101212 393880.53125 135.080734 33001.761719 135.116852 334026.65625 137.095856 55054.910156 137.13237 11969.620117 143.085938 66457.59375 145.101181 274443.9375 147.116776 386439.375 148.378815 9466.620117 149.096436 41921.519531 149.132431 320951.34375 151.112213 30580.990234 155.085953 26031.560547 157.101379 98916.671875 159.116806 363374.375 161.095673 27070.25 161.118637 14847.889648 161.132401 414363.375 163.111633 166233.296875 163.148178 129454.742188 164.036957 14478.660156 169.101105 48673.410156 171.116516 70779.226562 173.097534 11533.740234 173.132492 160755.578125 175.111984 105538.226562 175.14801 353575.40625 177.127182 226703.53125 177.163452 32052.390625 181.09938 9352.05957 183.116959 67260.976562 185.132416 179769.5 187.112503 24464.640625 187.147995 177431.828125 189.12735 107793.523438 189.163666 256655.671875 191.142654 60598.351562 197.132599 42334.230469 199.148117 133373.578125 201.126053 10903.459961 201.132797 12401.379883 201.163727 903569.9375 202.167297 21870.980469 203.143188 74309.429688 203.179245 98244.171875 205.158005 22542.710938 206.047729 11005.839844 208.043777 24495.970703 208.06369 546749.0 209.132065 16834.390625 211.147949 176205.4375 213.163513 129239.90625 215.143707 32362.720703 215.179245 652564.9375 216.185074 14745.330078 217.1586 42857.628906 217.195114 36308.609375 222.079041 53891.148438 223.149628 12676.839844 225.163528 85790.09375 227.179688 74943.34375 229.158859 138164.578125 229.194122 99606.84375 231.173767 54136.800781 233.19165 14286.990234 234.079742 39517.859375 236.095078 29553.970703 239.179413 117491.96875 241.195328 41120.898438 243.174271 59744.800781 243.210556 133800.453125 245.189529 23963.740234 248.095352 33474.980469 248.506943 11045.849609 250.110046 17250.970703 251.178314 21333.169922 251.476929 9362.860352 253.194183 22863.519531 254.202057 44846.359375 255.210892 24793.199219 257.189819 87992.203125 259.205414 11657.049805 260.094879 24849.560547 262.109985 96585.390625 264.129791 10577.660156 265.194336 33656.628906 274.109253 43374.730469 276.126373 62993.519531 283.205078 12708.519531 286.111267 14461.900391 288.126221 167190.390625 290.142426 36489.511719 295.242615 19954.589844 297.224518 19721.849609 297.257507 49533.289062 300.126251 53277.449219 302.141663 125095.15625 311.273041 16939.189453 314.141998 99658.40625 316.157227 55484.878906 321.257385 378573.84375 321.295715 15653.769531 328.158356 70173.976562 330.172943 22498.960938 339.268036 763191.9375 340.272034 16644.660156 342.172089 65952.023438 354.173035 91334.992188 356.189453 48671.421875 368.190094 45722.640625 370.204956 22707.609375 382.204773 98660.992188 384.220581 10651.870117 446.270569 11598.769531 464.146423 31363.919922 464.177124 23934.849609 464.282654 5176309.0 464.417755 27565.029297 465.285522 161267.828125 466.286011 17514.859375 482.292694 84291.3125 718.142883 11064.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016291364 PEPMASS=676.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(41)21-22-38(27,2)32(29)24-33(39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=NEZVZXMCSKYVNB-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291364 SCANS=10105 50.72261 2012.430054 55.03669 1842.660034 55.05505 3979.909912 58.61684 2243.129883 67.055054 4171.660156 69.070557 3318.379883 70.231812 2097.159912 71.049812 2448.310059 71.085999 2596.719971 76.04007 34743.648438 79.054893 5707.899902 81.07058 18077.320312 83.049454 11540.799805 83.085983 6606.660156 84.766098 2100.98999 85.065323 3102.389893 86.097221 3131.870117 87.044563 17874.109375 91.054779 5272.439941 92.55275 20739.449219 93.064827 2529.169922 93.070351 15445.290039 93.59539 2275.75 95.086098 25754.240234 97.101768 4489.740234 101.059898 5159.839844 105.070374 21259.849609 107.049438 35379.871094 107.080276 2738.830078 107.085983 31004.570312 108.052887 13586.19043 109.101624 24029.980469 111.080147 2425.949951 119.085678 33901.378906 121.06485 3314.5 121.101219 25660.800781 123.080544 6454.459961 123.091614 14595.169922 123.117043 3875.840088 124.094162 2871.870117 125.095993 7654.009766 129.102249 15552.360352 131.085571 14847.769531 133.10141 28494.080078 135.080154 3604.330078 135.116882 30824.460938 137.13269 2545.199951 143.085495 8805.05957 145.101089 26163.050781 147.080414 6081.569824 147.116821 32653.339844 148.083298 4062.98999 149.059555 17170.560547 149.096222 6958.680176 149.132416 22060.580078 150.062881 5825.290039 153.102005 3149.310059 155.085083 3259.060059 157.101471 12401.089844 158.081039 33444.570312 159.080505 4105.700195 159.116882 28754.740234 160.083755 3587.310059 161.081039 6102.160156 161.096237 3417.129883 161.132416 35531.578125 163.111679 87060.28125 163.147873 15689.950195 164.115234 48381.519531 165.117386 7968.549805 169.100754 14567.360352 171.116882 11537.75 172.097046 3158.280029 173.09581 3123.800049 173.132492 20040.5 175.111511 6466.490234 175.148407 19106.179688 177.127228 14555.419922 177.163315 5032.569824 183.11644 10295.639648 185.132462 15591.599609 187.111496 3738.090088 187.148209 16553.429688 189.127411 7823.859863 189.163528 10659.969727 191.143097 9001.709961 195.11647 3577.530029 196.124527 5263.879883 197.132156 7678.77002 199.148468 17276.970703 201.163712 25546.349609 203.14299 20388.25 203.179047 15455.459961 205.122253 3950.459961 209.132111 4365.740234 210.113068 4998.02002 211.147903 33993.839844 211.771576 2867.050049 212.128723 3844.290039 213.16423 18096.369141 215.145432 3521.469971 215.179245 48441.699219 217.158249 5909.27002 217.195206 5791.879883 219.103363 2644.72998 219.17421 19666.240234 220.177368 18593.150391 224.127914 6301.910156 225.164307 17391.689453 227.179962 14087.269531 229.158569 34289.828125 229.193604 16288.019531 231.174088 6076.600098 238.142563 4735.910156 239.178665 16037.169922 241.194687 5987.990234 243.173965 12432.219727 243.210495 15178.660156 245.172012 15330.219727 250.142624 3480.209961 252.158722 10888.910156 257.189148 9731.040039 265.196503 4483.120117 266.175964 3068.969971 267.122284 51777.789062 268.126068 51215.960938 269.128143 23272.169922 278.173615 9621.200195 280.190552 4494.890137 292.191254 5179.02002 295.242462 6637.669922 297.220306 8349.639648 297.258484 7135.850098 304.189575 9963.990234 306.204987 4134.870117 311.274231 3003.47998 314.221954 3172.280029 318.205475 7131.799805 320.220612 5604.609863 321.257385 79941.953125 323.185455 24371.25 324.188751 44689.730469 325.190216 28513.650391 332.220306 7476.97998 337.251923 5462.709961 339.226349 5025.200195 339.268036 119195.101562 360.227539 21705.580078 396.290314 6233.680176 414.30011 301342.21875 414.34613 3106.98999 414.360168 3266.590088 415.173676 7729.779785 416.17691 17272.369141 417.181793 20746.279297 420.248627 9171.280273 434.187012 7523.75 435.191681 12424.280273 444.28299 5083.149902 472.239471 9389.089844 473.243073 14872.179688 528.30011 10117.929688 529.308655 18913.960938 605.44696 8118.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016291366 PEPMASS=698.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(41)21-22-38(27,2)32(29)24-33(39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=NEZVZXMCSKYVNB-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291366 SCANS=10106 50.476711 6156.509766 67.074318 1747.939941 75.307587 1818.050049 77.606354 4371.950195 81.437714 2068.169922 85.942596 2331.389893 86.097099 2933.330078 92.55246 5077.169922 93.33564 2381.949951 100.222961 2104.110107 123.091797 11471.530273 129.103058 7271.75 145.598099 2492.070068 191.634293 2364.110107 213.723755 2321.360107 266.077637 2406.780029 267.157623 8424.530273 289.465668 2618.389893 293.630219 2544.889893 331.169891 2748.889893 335.106842 2446.909912 343.894775 2311.050049 436.284271 6421.370117 454.244171 1785.079956 454.29248 127817.570312 534.970154 2672.800049 635.143616 2687.340088 698.460693 91313.3125 698.580383 4972.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016291368 PEPMASS=693.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(41)21-22-38(27,2)32(29)24-33(39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=NEZVZXMCSKYVNB-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291368 SCANS=10107 55.055168 5175.140137 58.257679 2297.610107 65.126457 2334.629883 67.055092 13565.160156 69.070572 11205.419922 70.638901 2228.52002 75.054901 2858.909912 76.035744 3631.48999 76.04007 59719.53125 77.492149 2445.120117 79.054947 14347.459961 81.070602 43167.699219 81.776657 2423.409912 83.086227 18014.900391 85.065247 7861.509766 86.096909 2554.199951 89.060913 2292.649902 91.054749 14246.5 92.551086 22915.220703 93.070511 48222.320312 95.049942 2821.669922 95.08606 50661.730469 97.064911 3145.030029 97.101646 8397.490234 103.5737 4261.540039 105.070351 43172.960938 107.085953 67507.796875 109.065033 2685.429932 109.10154 51223.660156 111.080856 6814.959961 112.075706 4996.629883 114.05555 3590.860107 114.838127 2748.820068 117.070007 6363.47998 119.0858 65410.410156 121.101418 68469.101562 122.346123 2867.76001 123.080643 13592.450195 123.091766 32764.820312 123.116943 10751.610352 125.096184 12300.089844 129.069687 3862.110107 129.102158 6330.779785 131.085617 32125.880859 133.085861 5756.830078 133.101242 72491.78125 135.08075 8814.25 135.116852 76297.679688 137.096252 10520.290039 137.132462 5808.410156 138.091232 5209.310059 143.085892 20291.869141 145.101227 66547.273438 147.081497 3244.100098 147.116806 74322.09375 149.096481 19234.859375 149.132568 55549.511719 151.111908 6128.879883 152.106827 4540.959961 153.126938 2737.649902 155.085495 8898.330078 156.065353 6035.490234 157.101257 33039.621094 158.081131 66091.421875 159.116913 69141.65625 161.132462 81112.578125 163.111847 19803.439453 163.148041 32172.919922 169.100998 28670.150391 171.116913 28478.199219 172.09668 7607.939941 173.096008 7449.890137 173.132599 39153.558594 175.111206 20633.839844 175.148071 43527.910156 177.127304 32461.849609 177.163498 9472.080078 180.476364 3319.570068 181.159119 5913.259766 183.11673 21724.730469 184.09726 4996.77002 185.132294 35815.300781 186.11377 4455.180176 187.111847 11215.120117 187.148178 46076.441406 189.127914 18355.679688 189.163651 24185.410156 191.143265 19829.890625 195.118027 3673.22998 196.125305 9412.830078 197.132599 16400.080078 198.112961 10142.009766 199.148544 30764.230469 200.12735 3567.919922 201.127075 5187.97998 201.163696 63935.28125 203.143356 33708.980469 203.179123 23994.5 205.158203 6503.970215 209.132446 8743.709961 209.151581 2729.47998 210.111618 7476.819824 211.148041 85590.28125 212.128326 9777.990234 213.163818 37114.210938 215.144012 8386.389648 215.179321 111721.65625 217.159164 20003.589844 217.194824 12101.709961 223.151352 2978.179932 224.127441 14309.360352 225.163574 40579.410156 227.179428 33456.699219 229.158875 72289.007812 229.194473 35102.398438 231.174301 21364.589844 237.164032 6835.939941 238.143967 11883.290039 239.179352 34856.859375 241.195038 18759.339844 243.173859 26996.5 243.21077 21789.240234 245.173462 46890.730469 250.144196 3914.850098 251.179047 4104.209961 252.159119 27607.130859 253.195358 7535.189941 255.210266 4006.699951 257.190125 24680.800781 264.159393 5086.080078 265.195831 12360.120117 266.175476 14511.639648 278.17514 24636.400391 279.210632 8501.660156 280.190643 5671.649902 292.190582 17094.099609 294.206299 5148.799805 295.241577 17883.439453 297.22113 21522.199219 297.257599 18312.669922 304.18985 25314.449219 305.247925 12909.339844 306.206421 15476.719727 306.251434 11839.070312 311.236603 4146.339844 311.272949 9487.509766 318.206055 15242.049805 320.222168 9343.910156 321.228699 1734.52002 321.257385 153126.84375 321.295959 5649.100098 325.361389 3060.360107 332.221771 15643.969727 339.268005 253679.984375 396.288818 16622.990234 414.186035 6868.799805 414.30011 1000593.125 428.463104 2999.73999 432.312012 6359.399902 684.902588 3477.120117 693.453247 12058.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016291370 PEPMASS=550.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCC(=O)O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32)12-13-29(18,2)23(20)15-24(30(21,22)3)39-28(38)11-10-26(34)35/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KZXGSUKSQYCPHH-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291370 SCANS=10108 50.720661 2723.669922 55.055092 7188.910156 58.06591 4061.48999 63.541752 2576.820068 67.055153 15662.790039 68.063431 2731.129883 69.07058 6772.680176 76.035652 3192.0 76.04007 69847.703125 79.05481 14002.69043 81.066849 2990.659912 81.070648 36668.429688 83.049797 3450.01001 83.086082 10250.990234 84.081291 11956.959961 85.065247 7150.310059 86.096817 15156.599609 91.054916 16266.389648 92.552017 6197.0 93.07048 43057.261719 95.080406 4750.299805 95.08606 57722.058594 97.101486 5344.490234 99.82193 2747.75 101.017921 3401.540039 101.023857 40291.679688 103.573502 3062.75 105.070419 42195.679688 107.085907 71439.34375 107.5672 2932.840088 108.316628 3188.449951 109.065437 3645.290039 109.101662 56771.160156 109.510941 3291.449951 111.080429 7339.330078 112.076073 6445.629883 115.086723 2698.879883 117.07 6322.47998 119.033997 9401.549805 119.085869 52688.089844 121.064301 3450.409912 121.101387 55713.828125 123.080963 9623.419922 123.091797 83094.203125 123.116966 11356.139648 124.095596 5923.240234 125.096138 9418.44043 129.102493 45818.460938 131.085678 32748.25 133.101379 61438.53125 135.080399 5723.759766 135.107361 5949.310059 135.116943 73751.421875 137.096115 9999.0 138.152466 3053.830078 143.085739 24309.75 143.955139 2940.570068 145.101288 52144.671875 147.11676 70152.148438 149.09613 19705.789062 149.132477 51463.359375 151.111801 4436.069824 152.107086 4695.049805 155.085617 10843.55957 156.065414 7636.180176 156.149002 4167.169922 157.101349 31435.390625 158.068832 4688.529785 158.081314 53384.558594 159.116867 68605.429688 161.132431 66548.640625 163.111115 14205.30957 163.148285 20553.580078 169.101227 28716.080078 171.117081 28375.130859 172.097305 8058.77002 173.095886 4332.899902 173.132217 34585.621094 175.112 15493.580078 175.14827 45446.839844 177.126999 28729.439453 177.163681 6986.549805 182.108688 3495.860107 183.116501 23113.929688 184.096695 6708.859863 185.132614 33546.289062 186.112076 4571.890137 187.112137 8335.709961 187.148026 39734.628906 189.128143 16545.130859 189.163437 24748.259766 191.142944 11237.280273 196.124344 7757.290039 197.132629 14763.320312 198.113388 6958.620117 199.148087 42258.230469 201.127274 3592.159912 201.163742 55944.761719 203.143295 34685.371094 203.179428 23145.929688 205.158737 4980.290039 209.132339 4279.310059 210.112961 8047.390137 211.148193 75379.1875 211.698059 3404.939941 212.127319 6985.709961 213.163361 30288.0 215.143219 9763.349609 215.179291 101251.796875 217.15892 16240.790039 217.195038 8252.269531 224.12796 14804.719727 225.163589 41954.769531 227.179306 31590.369141 229.158783 57262.480469 229.194183 33854.929688 231.173981 18896.929688 237.163757 5992.399902 238.143372 9325.879883 239.179581 26539.869141 241.193893 14117.320312 243.174194 31198.199219 243.211136 26088.0 245.189911 9765.870117 250.147095 4622.279785 251.179138 6303.560059 252.159317 20920.849609 253.194275 6069.640137 257.189545 19981.900391 264.159576 4629.649902 265.195709 9516.660156 266.174896 11306.139648 278.175201 24728.800781 279.211151 6366.970215 280.190857 9416.120117 283.206085 4084.810059 292.190857 16430.449219 295.241333 14304.639648 297.221008 19753.789062 297.258362 11892.769531 304.190704 25240.730469 306.206024 10361.299805 311.273132 10720.389648 318.207245 15674.629883 320.223633 6349.220215 321.257568 150754.859375 321.295898 6380.279785 332.221985 18648.939453 339.268219 254852.078125 385.131134 3736.909912 396.289001 7505.410156 414.300201 637632.125 479.310059 8627.30957 479.901245 5165.279785 491.353912 3735.25 550.391052 4910.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016291372 PEPMASS=572.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCC(=O)O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32)12-13-29(18,2)23(20)15-24(30(21,22)3)39-28(38)11-10-26(34)35/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KZXGSUKSQYCPHH-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291372 SCANS=10109 50.476551 75108.296875 58.065441 3542.060059 63.59063 57944.46875 84.081108 8303.769531 86.096642 11171.080078 92.552887 24641.810547 98.021477 21604.080078 113.571136 5244.0 123.091927 60765.449219 124.095062 4728.720215 129.102417 33695.070312 141.015228 13924.349609 155.430099 3853.899902 174.942139 3616.540039 202.646591 3349.310059 296.760254 4349.180176 379.260437 19233.050781 427.640869 3733.030029 436.282562 31095.189453 454.159973 9811.05957 454.292572 1316397.375 472.301666 9863.370117 497.289398 7400.779785 512.939392 4690.129883 526.221191 4086.939941 572.319275 967515.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016291375 PEPMASS=567.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCC(=O)O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(32)12-13-29(18,2)23(20)15-24(30(21,22)3)39-28(38)11-10-26(34)35/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KZXGSUKSQYCPHH-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291375 SCANS=10110 50.414841 6539.220215 55.05497 24476.919922 55.281139 8214.870117 57.7598 6104.830078 57.948559 6160.52002 60.095329 6976.259766 64.044006 7679.740234 67.055 40690.101562 69.070534 25136.730469 73.135406 6873.97998 76.04007 272650.125 79.054863 40876.800781 81.066177 9087.269531 81.070557 129447.09375 81.094948 7751.879883 83.086197 39889.101562 83.512283 7085.709961 84.081261 15239.290039 85.065262 26818.039062 86.097107 11892.280273 88.693764 7231.470215 91.05468 57177.109375 92.54866 35228.089844 92.555153 26428.980469 93.070419 126977.882812 95.086067 166403.484375 97.06485 14268.570312 97.101517 20613.390625 101.023804 162884.78125 103.573341 15667.450195 105.063293 7772.759766 105.070229 138311.421875 107.085907 237008.953125 109.064453 9097.219727 109.101547 186247.546875 111.080727 23814.320312 112.075996 22852.140625 114.055328 8411.650391 117.070236 17877.089844 119.034302 50399.429688 119.077873 11735.360352 119.085861 200535.5625 121.06411 8950.69043 121.101372 191378.71875 123.081482 37388.199219 123.09169 58111.691406 123.116966 40340.078125 125.096474 40775.449219 129.07016 18102.609375 129.102219 29834.650391 131.085434 86461.53125 133.101288 253171.09375 135.080032 21505.119141 135.116837 283434.6875 137.096085 34531.621094 137.132111 12520.80957 138.091751 12348.820312 142.050018 8626.040039 143.085648 74174.773438 145.101166 190371.28125 147.080658 9467.400391 147.116791 263860.46875 149.096542 57136.101562 149.132538 193200.34375 151.112076 15001.040039 152.107101 17969.429688 155.085556 34814.730469 156.065445 21643.070312 157.101166 95863.789062 158.081177 255489.234375 159.1035 10206.209961 159.116898 243851.328125 161.096222 19142.089844 161.13237 283222.28125 163.111801 53154.660156 163.148285 78693.523438 169.101166 73670.523438 171.116608 89532.203125 172.096573 38226.210938 173.096008 23534.939453 173.132324 141397.9375 175.111908 57941.800781 175.147934 153118.078125 177.113159 10781.549805 177.127701 115796.703125 177.163849 30444.849609 183.116699 86499.5 184.097092 25772.140625 185.132416 128679.203125 186.112823 23872.349609 187.111664 35747.769531 187.148285 171759.578125 189.127243 72953.710938 189.163666 80713.257812 191.143463 62399.609375 191.178909 11966.009766 195.116867 11482.450195 196.125092 18776.019531 197.132553 53341.710938 198.112732 29805.699219 199.148163 141442.875 201.127625 9888.05957 201.163803 227417.828125 203.143326 114109.898438 203.179459 90616.382812 205.158539 27849.089844 209.133148 16212.570312 210.112518 26988.130859 210.140976 13635.44043 211.148102 264066.96875 212.128357 35221.980469 213.16394 138663.515625 215.143326 26792.740234 215.179291 370820.46875 217.158264 71745.78125 217.194168 46339.730469 224.128387 43484.960938 225.163773 129262.453125 226.143143 16867.699219 227.178864 107720.226562 229.158875 202235.296875 229.19429 131546.296875 231.174744 68764.273438 233.189682 8482.950195 237.162949 16216.969727 238.144775 37633.488281 239.179688 106477.617188 241.195404 63189.191406 243.174103 116187.953125 243.210587 93143.476562 245.189987 40960.839844 250.143982 20709.789062 251.179977 20309.300781 252.159393 65249.851562 253.194702 16384.640625 255.210098 19399.019531 257.190186 85153.882812 264.159088 21397.679688 265.194519 45599.320312 266.176605 42515.699219 267.211639 17150.919922 271.204193 9831.360352 278.17453 91640.390625 279.211243 18689.019531 280.190826 23849.080078 283.205627 9802.519531 292.190247 49555.660156 293.227692 11339.660156 294.205017 13999.330078 295.241058 31749.960938 297.221313 64710.640625 297.257843 54126.109375 304.190399 76100.351562 306.207458 53508.179688 311.238922 12203.099609 311.273376 45208.859375 318.206451 49563.050781 320.221619 17298.810547 321.228058 9608.05957 321.257416 547381.875 332.221283 53906.339844 339.268005 906926.875 396.289703 29896.960938 414.186279 22067.800781 414.30014 3942535.5 432.309937 39882.5 532.328979 53327.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016291377 PEPMASS=536.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Malonic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CC(=O)O)[C@]12C INCHI=InChI=1S/C29H45NO8/c1-16(4-9-24(32)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(31)10-11-28(17,2)22(19)13-23(29(20,21)3)38-27(37)14-25(33)34/h16-23,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17-,18-,19+,20-,21+,22+,23+,28+,29-/m1/s1 INCHIAUX=WFJLCTCKTPSYJZ-STGXITMJSA-N PUBMED=GDCA_BA.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291377 SCANS=10111 53.204342 1765.699951 54.319759 1865.589966 67.054863 3546.159912 67.909737 1610.77002 69.923553 1735.469971 74.4291 1697.050049 76.036263 1824.890015 76.040092 20391.320312 79.054733 3319.189941 80.758102 1827.719971 81.07061 10172.429688 83.086098 3084.709961 84.081299 2161.560059 85.065392 2433.439941 86.096909 2117.360107 91.054573 5524.379883 92.551537 19438.019531 93.070427 10471.700195 95.086166 12837.94043 98.906281 1918.089966 105.070343 12860.169922 107.086037 16586.980469 109.10144 13512.959961 119.086037 16563.550781 121.101669 15310.200195 123.091957 13761.650391 123.11705 3687.310059 125.096443 2871.98999 125.860878 2188.27002 129.102356 4873.589844 131.085739 9300.570312 133.101059 14662.480469 135.116959 20815.460938 137.096146 3076.719971 143.085876 4786.689941 145.10112 12758.200195 147.117111 18970.359375 149.095993 2800.459961 149.132767 14262.700195 151.111481 2511.129883 152.106308 2043.170044 155.086136 2269.830078 157.101135 5857.089844 158.081345 14378.69043 159.11673 17871.029297 161.132553 15005.959961 163.111359 4121.220215 163.147827 3818.379883 169.100662 3890.179932 171.116562 6696.939941 173.093491 2001.77002 173.11824 2069.899902 173.131622 11884.780273 175.112839 3380.600098 175.14801 9161.660156 177.127884 10394.280273 183.116959 3870.639893 185.132446 10179.849609 187.147675 5648.720215 189.164383 4766.660156 197.133301 4576.609863 198.3311 2154.429932 199.148026 7213.959961 201.164017 13150.639648 203.143097 7486.060059 203.178848 3548.820068 205.159027 3302.879883 211.148468 15808.509766 212.128204 3113.449951 213.163544 9881.330078 215.179581 29515.759766 217.159012 3758.679932 217.196533 2205.0 225.163345 8783.929688 227.178772 8622.980469 229.159363 14253.580078 229.194351 9751.519531 231.174728 4113.52002 238.144272 2488.070068 239.179169 4605.569824 241.194901 6118.129883 243.174026 5180.830078 243.210571 6772.589844 245.190353 2331.570068 250.143753 3681.120117 252.15889 5442.22998 257.190277 4273.109863 265.194763 5467.709961 266.174774 3676.110107 278.175262 5396.430176 280.189575 2869.02002 292.188507 2739.629883 293.530304 2189.709961 295.240387 3754.159912 297.221649 2114.340088 297.25528 3917.689941 304.190125 6709.589844 306.205414 2868.929932 311.2771 2481.679932 318.203156 2660.939941 320.221588 2824.76001 321.25766 44245.550781 332.221466 3626.780029 339.268311 65896.953125 396.287506 3328.149902 405.592651 2274.459961 414.30011 161694.609375 414.34433 1876.76001 422.878143 2428.26001 432.31192 3093.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016291379 PEPMASS=558.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Malonic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CC(=O)O)[C@]12C INCHI=InChI=1S/C29H45NO8/c1-16(4-9-24(32)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(31)10-11-28(17,2)22(19)13-23(29(20,21)3)38-27(37)14-25(33)34/h16-23,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17-,18-,19+,20-,21+,22+,23+,28+,29-/m1/s1 INCHIAUX=WFJLCTCKTPSYJZ-STGXITMJSA-N PUBMED=GDCA_BA.mzML:scan:2843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291379 SCANS=10112 50.476791 10123.969727 57.130089 3092.0 58.065849 4098.029785 62.017731 2353.419922 79.250267 1694.699951 81.070351 2190.72998 82.551437 1687.410034 84.08152 12942.900391 86.096962 11007.679688 92.552528 13165.519531 95.0858 2216.719971 98.02166 2075.909912 105.070084 4453.439941 109.10141 4223.240234 112.075996 4249.240234 114.055092 5833.299805 119.085632 2212.600098 121.101341 3982.159912 123.091942 57575.28125 124.095123 3805.929932 127.000137 2319.969971 127.078011 3451.040039 127.086761 50628.921875 129.10231 27401.289062 131.085678 2436.669922 135.116302 2541.340088 145.100372 2168.850098 147.117386 2609.02002 150.268707 2232.909912 156.149078 4106.709961 157.100006 2787.389893 159.116547 4246.200195 161.131821 3309.899902 167.081482 61117.71875 183.11499 2593.98999 184.107773 3449.199951 185.132339 4781.629883 195.081726 1947.880005 211.148804 4288.089844 213.163467 3648.02002 214.570587 2241.129883 215.178741 3516.120117 225.164948 2541.48999 227.179672 2938.330078 295.241028 8166.459961 297.257935 2575.439941 321.257446 10501.05957 339.268066 9413.450195 368.293823 4511.580078 373.069366 2018.609985 394.269257 2042.800049 396.290192 23821.519531 409.5979 2374.100098 414.299377 4791.259766 436.28067 2974.5 454.22702 3900.689941 454.292572 198038.515625 454.348267 3488.310059 454.425446 2532.22998 487.397919 3289.659912 514.173523 44377.109375 514.310059 11377.740234 522.365479 7131.689941 553.77301 2248.889893 558.165588 47028.359375 558.301758 38706.03125 578.828003 2174.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016291381 PEPMASS=676.478 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(21-22-38(27,2)32(29)24-33(41)39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=FAZWUBKWPHSVFE-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291381 SCANS=10113 50.72261 2012.430054 55.03669 1842.660034 55.05505 3979.909912 58.61684 2243.129883 67.055054 4171.660156 69.070557 3318.379883 70.231812 2097.159912 71.049812 2448.310059 71.085999 2596.719971 76.04007 34743.648438 79.054893 5707.899902 81.07058 18077.320312 83.049454 11540.799805 83.085983 6606.660156 84.766098 2100.98999 85.065323 3102.389893 86.097221 3131.870117 87.044563 17874.109375 91.054779 5272.439941 92.55275 20739.449219 93.064827 2529.169922 93.070351 15445.290039 93.59539 2275.75 95.086098 25754.240234 97.101768 4489.740234 101.059898 5159.839844 105.070374 21259.849609 107.049438 35379.871094 107.080276 2738.830078 107.085983 31004.570312 108.052887 13586.19043 109.101624 24029.980469 111.080147 2425.949951 119.085678 33901.378906 121.06485 3314.5 121.101219 25660.800781 123.080544 6454.459961 123.091614 14595.169922 123.117043 3875.840088 124.094162 2871.870117 125.095993 7654.009766 129.102249 15552.360352 131.085571 14847.769531 133.10141 28494.080078 135.080154 3604.330078 135.116882 30824.460938 137.13269 2545.199951 143.085495 8805.05957 145.101089 26163.050781 147.080414 6081.569824 147.116821 32653.339844 148.083298 4062.98999 149.059555 17170.560547 149.096222 6958.680176 149.132416 22060.580078 150.062881 5825.290039 153.102005 3149.310059 155.085083 3259.060059 157.101471 12401.089844 158.081039 33444.570312 159.080505 4105.700195 159.116882 28754.740234 160.083755 3587.310059 161.081039 6102.160156 161.096237 3417.129883 161.132416 35531.578125 163.111679 87060.28125 163.147873 15689.950195 164.115234 48381.519531 165.117386 7968.549805 169.100754 14567.360352 171.116882 11537.75 172.097046 3158.280029 173.09581 3123.800049 173.132492 20040.5 175.111511 6466.490234 175.148407 19106.179688 177.127228 14555.419922 177.163315 5032.569824 183.11644 10295.639648 185.132462 15591.599609 187.111496 3738.090088 187.148209 16553.429688 189.127411 7823.859863 189.163528 10659.969727 191.143097 9001.709961 195.11647 3577.530029 196.124527 5263.879883 197.132156 7678.77002 199.148468 17276.970703 201.163712 25546.349609 203.14299 20388.25 203.179047 15455.459961 205.122253 3950.459961 209.132111 4365.740234 210.113068 4998.02002 211.147903 33993.839844 211.771576 2867.050049 212.128723 3844.290039 213.16423 18096.369141 215.145432 3521.469971 215.179245 48441.699219 217.158249 5909.27002 217.195206 5791.879883 219.103363 2644.72998 219.17421 19666.240234 220.177368 18593.150391 224.127914 6301.910156 225.164307 17391.689453 227.179962 14087.269531 229.158569 34289.828125 229.193604 16288.019531 231.174088 6076.600098 238.142563 4735.910156 239.178665 16037.169922 241.194687 5987.990234 243.173965 12432.219727 243.210495 15178.660156 245.172012 15330.219727 250.142624 3480.209961 252.158722 10888.910156 257.189148 9731.040039 265.196503 4483.120117 266.175964 3068.969971 267.122284 51777.789062 268.126068 51215.960938 269.128143 23272.169922 278.173615 9621.200195 280.190552 4494.890137 292.191254 5179.02002 295.242462 6637.669922 297.220306 8349.639648 297.258484 7135.850098 304.189575 9963.990234 306.204987 4134.870117 311.274231 3003.47998 314.221954 3172.280029 318.205475 7131.799805 320.220612 5604.609863 321.257385 79941.953125 323.185455 24371.25 324.188751 44689.730469 325.190216 28513.650391 332.220306 7476.97998 337.251923 5462.709961 339.226349 5025.200195 339.268036 119195.101562 360.227539 21705.580078 396.290314 6233.680176 414.30011 301342.21875 414.34613 3106.98999 414.360168 3266.590088 415.173676 7729.779785 416.17691 17272.369141 417.181793 20746.279297 420.248627 9171.280273 434.187012 7523.75 435.191681 12424.280273 444.28299 5083.149902 472.239471 9389.089844 473.243073 14872.179688 528.30011 10117.929688 529.308655 18913.960938 605.44696 8118.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016291383 PEPMASS=698.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(21-22-38(27,2)32(29)24-33(41)39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=FAZWUBKWPHSVFE-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291383 SCANS=10114 50.476711 6156.509766 67.074318 1747.939941 75.307587 1818.050049 77.606354 4371.950195 81.437714 2068.169922 85.942596 2331.389893 86.097099 2933.330078 92.55246 5077.169922 93.33564 2381.949951 100.222961 2104.110107 123.091797 11471.530273 129.103058 7271.75 145.598099 2492.070068 191.634293 2364.110107 213.723755 2321.360107 266.077637 2406.780029 267.157623 8424.530273 289.465668 2618.389893 293.630219 2544.889893 331.169891 2748.889893 335.106842 2446.909912 343.894775 2311.050049 436.284271 6421.370117 454.244171 1785.079956 454.29248 127817.570312 534.970154 2672.800049 635.143616 2687.340088 698.460693 91313.3125 698.580383 4972.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016291385 PEPMASS=693.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-20-34(42)40-25-36(45)46)30-18-19-31-29-17-16-27-23-28(21-22-38(27,2)32(29)24-33(41)39(30,31)3)48-37(47)14-12-10-8-6-4-5-7-9-11-13-35(43)44/h26-33,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27-,28-,29+,30-,31+,32+,33+,38+,39-/m1/s1 INCHIAUX=FAZWUBKWPHSVFE-KRNSRRHFSA-N PUBMED=GDCA_BA.mzML:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291385 SCANS=10115 55.055168 5175.140137 58.257679 2297.610107 65.126457 2334.629883 67.055092 13565.160156 69.070572 11205.419922 70.638901 2228.52002 75.054901 2858.909912 76.035744 3631.48999 76.04007 59719.53125 77.492149 2445.120117 79.054947 14347.459961 81.070602 43167.699219 81.776657 2423.409912 83.086227 18014.900391 85.065247 7861.509766 86.096909 2554.199951 89.060913 2292.649902 91.054749 14246.5 92.551086 22915.220703 93.070511 48222.320312 95.049942 2821.669922 95.08606 50661.730469 97.064911 3145.030029 97.101646 8397.490234 103.5737 4261.540039 105.070351 43172.960938 107.085953 67507.796875 109.065033 2685.429932 109.10154 51223.660156 111.080856 6814.959961 112.075706 4996.629883 114.05555 3590.860107 114.838127 2748.820068 117.070007 6363.47998 119.0858 65410.410156 121.101418 68469.101562 122.346123 2867.76001 123.080643 13592.450195 123.091766 32764.820312 123.116943 10751.610352 125.096184 12300.089844 129.069687 3862.110107 129.102158 6330.779785 131.085617 32125.880859 133.085861 5756.830078 133.101242 72491.78125 135.08075 8814.25 135.116852 76297.679688 137.096252 10520.290039 137.132462 5808.410156 138.091232 5209.310059 143.085892 20291.869141 145.101227 66547.273438 147.081497 3244.100098 147.116806 74322.09375 149.096481 19234.859375 149.132568 55549.511719 151.111908 6128.879883 152.106827 4540.959961 153.126938 2737.649902 155.085495 8898.330078 156.065353 6035.490234 157.101257 33039.621094 158.081131 66091.421875 159.116913 69141.65625 161.132462 81112.578125 163.111847 19803.439453 163.148041 32172.919922 169.100998 28670.150391 171.116913 28478.199219 172.09668 7607.939941 173.096008 7449.890137 173.132599 39153.558594 175.111206 20633.839844 175.148071 43527.910156 177.127304 32461.849609 177.163498 9472.080078 180.476364 3319.570068 181.159119 5913.259766 183.11673 21724.730469 184.09726 4996.77002 185.132294 35815.300781 186.11377 4455.180176 187.111847 11215.120117 187.148178 46076.441406 189.127914 18355.679688 189.163651 24185.410156 191.143265 19829.890625 195.118027 3673.22998 196.125305 9412.830078 197.132599 16400.080078 198.112961 10142.009766 199.148544 30764.230469 200.12735 3567.919922 201.127075 5187.97998 201.163696 63935.28125 203.143356 33708.980469 203.179123 23994.5 205.158203 6503.970215 209.132446 8743.709961 209.151581 2729.47998 210.111618 7476.819824 211.148041 85590.28125 212.128326 9777.990234 213.163818 37114.210938 215.144012 8386.389648 215.179321 111721.65625 217.159164 20003.589844 217.194824 12101.709961 223.151352 2978.179932 224.127441 14309.360352 225.163574 40579.410156 227.179428 33456.699219 229.158875 72289.007812 229.194473 35102.398438 231.174301 21364.589844 237.164032 6835.939941 238.143967 11883.290039 239.179352 34856.859375 241.195038 18759.339844 243.173859 26996.5 243.21077 21789.240234 245.173462 46890.730469 250.144196 3914.850098 251.179047 4104.209961 252.159119 27607.130859 253.195358 7535.189941 255.210266 4006.699951 257.190125 24680.800781 264.159393 5086.080078 265.195831 12360.120117 266.175476 14511.639648 278.17514 24636.400391 279.210632 8501.660156 280.190643 5671.649902 292.190582 17094.099609 294.206299 5148.799805 295.241577 17883.439453 297.22113 21522.199219 297.257599 18312.669922 304.18985 25314.449219 305.247925 12909.339844 306.206421 15476.719727 306.251434 11839.070312 311.236603 4146.339844 311.272949 9487.509766 318.206055 15242.049805 320.222168 9343.910156 321.228699 1734.52002 321.257385 153126.84375 321.295959 5649.100098 325.361389 3060.360107 332.221771 15643.969727 339.268005 253679.984375 396.288818 16622.990234 414.186035 6868.799805 414.30011 1000593.125 428.463104 2999.73999 432.312012 6359.399902 684.902588 3477.120117 693.453247 12058.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016291387 PEPMASS=550.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(39-28(38)11-10-26(34)35)12-13-29(18,2)23(20)15-24(32)30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KWBHAFVNZLSMIT-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291387 SCANS=10116 50.720661 2723.669922 55.055092 7188.910156 58.06591 4061.48999 63.541752 2576.820068 67.055153 15662.790039 68.063431 2731.129883 69.07058 6772.680176 76.035652 3192.0 76.04007 69847.703125 79.05481 14002.69043 81.066849 2990.659912 81.070648 36668.429688 83.049797 3450.01001 83.086082 10250.990234 84.081291 11956.959961 85.065247 7150.310059 86.096817 15156.599609 91.054916 16266.389648 92.552017 6197.0 93.07048 43057.261719 95.080406 4750.299805 95.08606 57722.058594 97.101486 5344.490234 99.82193 2747.75 101.017921 3401.540039 101.023857 40291.679688 103.573502 3062.75 105.070419 42195.679688 107.085907 71439.34375 107.5672 2932.840088 108.316628 3188.449951 109.065437 3645.290039 109.101662 56771.160156 109.510941 3291.449951 111.080429 7339.330078 112.076073 6445.629883 115.086723 2698.879883 117.07 6322.47998 119.033997 9401.549805 119.085869 52688.089844 121.064301 3450.409912 121.101387 55713.828125 123.080963 9623.419922 123.091797 83094.203125 123.116966 11356.139648 124.095596 5923.240234 125.096138 9418.44043 129.102493 45818.460938 131.085678 32748.25 133.101379 61438.53125 135.080399 5723.759766 135.107361 5949.310059 135.116943 73751.421875 137.096115 9999.0 138.152466 3053.830078 143.085739 24309.75 143.955139 2940.570068 145.101288 52144.671875 147.11676 70152.148438 149.09613 19705.789062 149.132477 51463.359375 151.111801 4436.069824 152.107086 4695.049805 155.085617 10843.55957 156.065414 7636.180176 156.149002 4167.169922 157.101349 31435.390625 158.068832 4688.529785 158.081314 53384.558594 159.116867 68605.429688 161.132431 66548.640625 163.111115 14205.30957 163.148285 20553.580078 169.101227 28716.080078 171.117081 28375.130859 172.097305 8058.77002 173.095886 4332.899902 173.132217 34585.621094 175.112 15493.580078 175.14827 45446.839844 177.126999 28729.439453 177.163681 6986.549805 182.108688 3495.860107 183.116501 23113.929688 184.096695 6708.859863 185.132614 33546.289062 186.112076 4571.890137 187.112137 8335.709961 187.148026 39734.628906 189.128143 16545.130859 189.163437 24748.259766 191.142944 11237.280273 196.124344 7757.290039 197.132629 14763.320312 198.113388 6958.620117 199.148087 42258.230469 201.127274 3592.159912 201.163742 55944.761719 203.143295 34685.371094 203.179428 23145.929688 205.158737 4980.290039 209.132339 4279.310059 210.112961 8047.390137 211.148193 75379.1875 211.698059 3404.939941 212.127319 6985.709961 213.163361 30288.0 215.143219 9763.349609 215.179291 101251.796875 217.15892 16240.790039 217.195038 8252.269531 224.12796 14804.719727 225.163589 41954.769531 227.179306 31590.369141 229.158783 57262.480469 229.194183 33854.929688 231.173981 18896.929688 237.163757 5992.399902 238.143372 9325.879883 239.179581 26539.869141 241.193893 14117.320312 243.174194 31198.199219 243.211136 26088.0 245.189911 9765.870117 250.147095 4622.279785 251.179138 6303.560059 252.159317 20920.849609 253.194275 6069.640137 257.189545 19981.900391 264.159576 4629.649902 265.195709 9516.660156 266.174896 11306.139648 278.175201 24728.800781 279.211151 6366.970215 280.190857 9416.120117 283.206085 4084.810059 292.190857 16430.449219 295.241333 14304.639648 297.221008 19753.789062 297.258362 11892.769531 304.190704 25240.730469 306.206024 10361.299805 311.273132 10720.389648 318.207245 15674.629883 320.223633 6349.220215 321.257568 150754.859375 321.295898 6380.279785 332.221985 18648.939453 339.268219 254852.078125 385.131134 3736.909912 396.289001 7505.410156 414.300201 637632.125 479.310059 8627.30957 479.901245 5165.279785 491.353912 3735.25 550.391052 4910.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016291389 PEPMASS=572.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(39-28(38)11-10-26(34)35)12-13-29(18,2)23(20)15-24(32)30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KWBHAFVNZLSMIT-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291389 SCANS=10117 50.476551 75108.296875 58.065441 3542.060059 63.59063 57944.46875 84.081108 8303.769531 86.096642 11171.080078 92.552887 24641.810547 98.021477 21604.080078 113.571136 5244.0 123.091927 60765.449219 124.095062 4728.720215 129.102417 33695.070312 141.015228 13924.349609 155.430099 3853.899902 174.942139 3616.540039 202.646591 3349.310059 296.760254 4349.180176 379.260437 19233.050781 427.640869 3733.030029 436.282562 31095.189453 454.159973 9811.05957 454.292572 1316397.375 472.301666 9863.370117 497.289398 7400.779785 512.939392 4690.129883 526.221191 4086.939941 572.319275 967515.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016291391 PEPMASS=567.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-9-25(33)31-16-27(36)37)21-7-8-22-20-6-5-18-14-19(39-28(38)11-10-26(34)35)12-13-29(18,2)23(20)15-24(32)30(21,22)3/h17-24,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,29+,30-/m1/s1 INCHIAUX=KWBHAFVNZLSMIT-NGPYEFDPSA-N PUBMED=GDCA_BA.mzML:scan:2848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291391 SCANS=10118 50.414841 6539.220215 55.05497 24476.919922 55.281139 8214.870117 57.7598 6104.830078 57.948559 6160.52002 60.095329 6976.259766 64.044006 7679.740234 67.055 40690.101562 69.070534 25136.730469 73.135406 6873.97998 76.04007 272650.125 79.054863 40876.800781 81.066177 9087.269531 81.070557 129447.09375 81.094948 7751.879883 83.086197 39889.101562 83.512283 7085.709961 84.081261 15239.290039 85.065262 26818.039062 86.097107 11892.280273 88.693764 7231.470215 91.05468 57177.109375 92.54866 35228.089844 92.555153 26428.980469 93.070419 126977.882812 95.086067 166403.484375 97.06485 14268.570312 97.101517 20613.390625 101.023804 162884.78125 103.573341 15667.450195 105.063293 7772.759766 105.070229 138311.421875 107.085907 237008.953125 109.064453 9097.219727 109.101547 186247.546875 111.080727 23814.320312 112.075996 22852.140625 114.055328 8411.650391 117.070236 17877.089844 119.034302 50399.429688 119.077873 11735.360352 119.085861 200535.5625 121.06411 8950.69043 121.101372 191378.71875 123.081482 37388.199219 123.09169 58111.691406 123.116966 40340.078125 125.096474 40775.449219 129.07016 18102.609375 129.102219 29834.650391 131.085434 86461.53125 133.101288 253171.09375 135.080032 21505.119141 135.116837 283434.6875 137.096085 34531.621094 137.132111 12520.80957 138.091751 12348.820312 142.050018 8626.040039 143.085648 74174.773438 145.101166 190371.28125 147.080658 9467.400391 147.116791 263860.46875 149.096542 57136.101562 149.132538 193200.34375 151.112076 15001.040039 152.107101 17969.429688 155.085556 34814.730469 156.065445 21643.070312 157.101166 95863.789062 158.081177 255489.234375 159.1035 10206.209961 159.116898 243851.328125 161.096222 19142.089844 161.13237 283222.28125 163.111801 53154.660156 163.148285 78693.523438 169.101166 73670.523438 171.116608 89532.203125 172.096573 38226.210938 173.096008 23534.939453 173.132324 141397.9375 175.111908 57941.800781 175.147934 153118.078125 177.113159 10781.549805 177.127701 115796.703125 177.163849 30444.849609 183.116699 86499.5 184.097092 25772.140625 185.132416 128679.203125 186.112823 23872.349609 187.111664 35747.769531 187.148285 171759.578125 189.127243 72953.710938 189.163666 80713.257812 191.143463 62399.609375 191.178909 11966.009766 195.116867 11482.450195 196.125092 18776.019531 197.132553 53341.710938 198.112732 29805.699219 199.148163 141442.875 201.127625 9888.05957 201.163803 227417.828125 203.143326 114109.898438 203.179459 90616.382812 205.158539 27849.089844 209.133148 16212.570312 210.112518 26988.130859 210.140976 13635.44043 211.148102 264066.96875 212.128357 35221.980469 213.16394 138663.515625 215.143326 26792.740234 215.179291 370820.46875 217.158264 71745.78125 217.194168 46339.730469 224.128387 43484.960938 225.163773 129262.453125 226.143143 16867.699219 227.178864 107720.226562 229.158875 202235.296875 229.19429 131546.296875 231.174744 68764.273438 233.189682 8482.950195 237.162949 16216.969727 238.144775 37633.488281 239.179688 106477.617188 241.195404 63189.191406 243.174103 116187.953125 243.210587 93143.476562 245.189987 40960.839844 250.143982 20709.789062 251.179977 20309.300781 252.159393 65249.851562 253.194702 16384.640625 255.210098 19399.019531 257.190186 85153.882812 264.159088 21397.679688 265.194519 45599.320312 266.176605 42515.699219 267.211639 17150.919922 271.204193 9831.360352 278.17453 91640.390625 279.211243 18689.019531 280.190826 23849.080078 283.205627 9802.519531 292.190247 49555.660156 293.227692 11339.660156 294.205017 13999.330078 295.241058 31749.960938 297.221313 64710.640625 297.257843 54126.109375 304.190399 76100.351562 306.207458 53508.179688 311.238922 12203.099609 311.273376 45208.859375 318.206451 49563.050781 320.221619 17298.810547 321.228058 9608.05957 321.257416 547381.875 332.221283 53906.339844 339.268005 906926.875 396.289703 29896.960938 414.186279 22067.800781 414.30014 3942535.5 432.309937 39882.5 532.328979 53327.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016291393 PEPMASS=536.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Malonic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H45NO8/c1-16(4-9-24(32)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(38-27(37)14-25(33)34)10-11-28(17,2)22(19)13-23(31)29(20,21)3/h16-23,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17-,18-,19+,20-,21+,22+,23+,28+,29-/m1/s1 INCHIAUX=QBTDXMMAVUQVOJ-STGXITMJSA-N PUBMED=GDCA_BA.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291393 SCANS=10119 53.204342 1765.699951 54.319759 1865.589966 67.054863 3546.159912 67.909737 1610.77002 69.923553 1735.469971 74.4291 1697.050049 76.036263 1824.890015 76.040092 20391.320312 79.054733 3319.189941 80.758102 1827.719971 81.07061 10172.429688 83.086098 3084.709961 84.081299 2161.560059 85.065392 2433.439941 86.096909 2117.360107 91.054573 5524.379883 92.551537 19438.019531 93.070427 10471.700195 95.086166 12837.94043 98.906281 1918.089966 105.070343 12860.169922 107.086037 16586.980469 109.10144 13512.959961 119.086037 16563.550781 121.101669 15310.200195 123.091957 13761.650391 123.11705 3687.310059 125.096443 2871.98999 125.860878 2188.27002 129.102356 4873.589844 131.085739 9300.570312 133.101059 14662.480469 135.116959 20815.460938 137.096146 3076.719971 143.085876 4786.689941 145.10112 12758.200195 147.117111 18970.359375 149.095993 2800.459961 149.132767 14262.700195 151.111481 2511.129883 152.106308 2043.170044 155.086136 2269.830078 157.101135 5857.089844 158.081345 14378.69043 159.11673 17871.029297 161.132553 15005.959961 163.111359 4121.220215 163.147827 3818.379883 169.100662 3890.179932 171.116562 6696.939941 173.093491 2001.77002 173.11824 2069.899902 173.131622 11884.780273 175.112839 3380.600098 175.14801 9161.660156 177.127884 10394.280273 183.116959 3870.639893 185.132446 10179.849609 187.147675 5648.720215 189.164383 4766.660156 197.133301 4576.609863 198.3311 2154.429932 199.148026 7213.959961 201.164017 13150.639648 203.143097 7486.060059 203.178848 3548.820068 205.159027 3302.879883 211.148468 15808.509766 212.128204 3113.449951 213.163544 9881.330078 215.179581 29515.759766 217.159012 3758.679932 217.196533 2205.0 225.163345 8783.929688 227.178772 8622.980469 229.159363 14253.580078 229.194351 9751.519531 231.174728 4113.52002 238.144272 2488.070068 239.179169 4605.569824 241.194901 6118.129883 243.174026 5180.830078 243.210571 6772.589844 245.190353 2331.570068 250.143753 3681.120117 252.15889 5442.22998 257.190277 4273.109863 265.194763 5467.709961 266.174774 3676.110107 278.175262 5396.430176 280.189575 2869.02002 292.188507 2739.629883 293.530304 2189.709961 295.240387 3754.159912 297.221649 2114.340088 297.25528 3917.689941 304.190125 6709.589844 306.205414 2868.929932 311.2771 2481.679932 318.203156 2660.939941 320.221588 2824.76001 321.25766 44245.550781 332.221466 3626.780029 339.268311 65896.953125 396.287506 3328.149902 405.592651 2274.459961 414.30011 161694.609375 414.34433 1876.76001 422.878143 2428.26001 432.31192 3093.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016291395 PEPMASS=558.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycodeoxycholic acid_Malonic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)CC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C29H45NO8/c1-16(4-9-24(32)30-15-26(35)36)20-7-8-21-19-6-5-17-12-18(38-27(37)14-25(33)34)10-11-28(17,2)22(19)13-23(31)29(20,21)3/h16-23,31H,4-15H2,1-3H3,(H,30,32)(H,33,34)(H,35,36)/t16-,17-,18-,19+,20-,21+,22+,23+,28+,29-/m1/s1 INCHIAUX=QBTDXMMAVUQVOJ-STGXITMJSA-N PUBMED=GDCA_BA.mzML:scan:2843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291395 SCANS=10120 50.476791 10123.969727 57.130089 3092.0 58.065849 4098.029785 62.017731 2353.419922 79.250267 1694.699951 81.070351 2190.72998 82.551437 1687.410034 84.08152 12942.900391 86.096962 11007.679688 92.552528 13165.519531 95.0858 2216.719971 98.02166 2075.909912 105.070084 4453.439941 109.10141 4223.240234 112.075996 4249.240234 114.055092 5833.299805 119.085632 2212.600098 121.101341 3982.159912 123.091942 57575.28125 124.095123 3805.929932 127.000137 2319.969971 127.078011 3451.040039 127.086761 50628.921875 129.10231 27401.289062 131.085678 2436.669922 135.116302 2541.340088 145.100372 2168.850098 147.117386 2609.02002 150.268707 2232.909912 156.149078 4106.709961 157.100006 2787.389893 159.116547 4246.200195 161.131821 3309.899902 167.081482 61117.71875 183.11499 2593.98999 184.107773 3449.199951 185.132339 4781.629883 195.081726 1947.880005 211.148804 4288.089844 213.163467 3648.02002 214.570587 2241.129883 215.178741 3516.120117 225.164948 2541.48999 227.179672 2938.330078 295.241028 8166.459961 297.257935 2575.439941 321.257446 10501.05957 339.268066 9413.450195 368.293823 4511.580078 373.069366 2018.609985 394.269257 2042.800049 396.290192 23821.519531 409.5979 2374.100098 414.299377 4791.259766 436.28067 2974.5 454.22702 3900.689941 454.292572 198038.515625 454.348267 3488.310059 454.425446 2532.22998 487.397919 3289.659912 514.173523 44377.109375 514.310059 11377.740234 522.365479 7131.689941 553.77301 2248.889893 558.165588 47028.359375 558.301758 38706.03125 578.828003 2174.399902 END IONS BEGIN IONS TITLE=CCMSLIB00016291398 PEPMASS=670.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H61NO8/c1-24(13-16-31(40)38-23-33(43)44)27-14-15-28-35-29(18-20-37(27,28)3)36(2)19-17-26(21-25(36)22-30(35)39)46-34(45)12-10-8-6-4-5-7-9-11-32(41)42/h24-30,35,39H,4-23H2,1-3H3,(H,38,40)(H,41,42)(H,43,44)/t24-,25+,26-,27-,28+,29+,30-,35+,36+,37-/m1/s1 INCHIAUX=JYJUUYJZBDCJBT-YXJISTKMSA-N PUBMED=GCDCA_BA.mzML:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291398 SCANS=10121 50.476528 45963.671875 50.47831 4132.529785 51.586189 3286.719971 56.857231 3031.030029 62.342861 3608.209961 74.491676 76823.710938 84.081253 4564.080078 86.096542 16221.240234 92.549156 8043.830078 92.554268 6254.109863 93.070297 4012.51001 98.021751 52210.148438 103.848846 3541.139893 105.070374 4436.939941 112.603607 3528.399902 123.091164 17874.619141 129.102432 67309.273438 130.064636 6447.009766 130.105331 8269.990234 136.670502 3982.580078 146.059586 13245.490234 147.063263 4802.470215 148.910004 3550.389893 154.121964 3764.870117 167.603592 5955.899902 171.116974 4289.180176 171.99527 4132.540039 177.717117 4225.390137 190.242249 3977.040039 239.125153 290318.6875 239.160934 4938.649902 378.276062 15611.769531 379.260162 31045.089844 403.876038 6565.509766 436.281952 79530.609375 454.292603 829972.0 595.393921 13567.320312 599.522949 6024.930176 638.980896 4610.720215 652.417542 10916.040039 670.428589 1267653.25 END IONS BEGIN IONS TITLE=CCMSLIB00016291400 PEPMASS=665.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H61NO8/c1-24(13-16-31(40)38-23-33(43)44)27-14-15-28-35-29(18-20-37(27,28)3)36(2)19-17-26(21-25(36)22-30(35)39)46-34(45)12-10-8-6-4-5-7-9-11-32(41)42/h24-30,35,39H,4-23H2,1-3H3,(H,38,40)(H,41,42)(H,43,44)/t24-,25+,26-,27-,28+,29+,30-,35+,36+,37-/m1/s1 INCHIAUX=JYJUUYJZBDCJBT-YXJISTKMSA-N PUBMED=GCDCA_BA.mzML:scan:2999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291400 SCANS=10122 55.018559 3626.149902 55.052719 2741.429932 55.055168 19514.320312 57.070671 3924.850098 63.981911 2706.149902 65.729973 2883.330078 66.577637 2659.330078 67.055077 33481.699219 69.070717 29915.099609 76.035652 5487.089844 76.040062 179787.671875 79.054893 37889.429688 81.070557 108979.148438 81.075417 5470.669922 83.049782 5570.97998 83.086197 42088.648438 84.081299 5207.439941 85.065536 32532.619141 86.097023 5643.689941 91.054764 41733.230469 92.549271 12658.429688 92.555557 4584.720215 93.064438 3088.929932 93.070488 102123.640625 94.853607 2783.219971 95.049767 7297.069824 95.086113 137915.578125 95.092194 6729.939941 97.065071 12379.259766 97.101601 10266.05957 98.060707 3298.310059 98.716438 2953.070068 103.573143 3071.050049 104.455849 3091.02002 105.063217 4240.259766 105.07032 109227.976562 107.08593 172107.296875 107.092453 4163.040039 109.06498 9655.929688 109.094261 6229.490234 109.101562 118161.109375 110.060753 3495.219971 111.080673 14940.679688 111.117012 8228.740234 112.075989 14060.490234 114.054817 5035.950195 115.086487 3407.350098 117.07032 23284.779297 119.085808 165590.046875 119.094452 6152.689941 121.101471 175608.21875 121.108513 2933.639893 121.110283 6902.089844 123.080742 14816.509766 123.091728 39921.640625 123.116989 37687.148438 125.096481 23030.640625 129.069962 10803.389648 129.102524 10564.360352 131.085693 77858.148438 133.064728 4038.540039 133.101288 198514.296875 135.081039 5773.870117 135.116898 198766.546875 135.127426 5309.419922 137.096375 31732.009766 137.131882 3421.860107 138.091476 8358.349609 141.069656 7024.009766 142.077988 4483.209961 143.085831 39289.691406 145.101257 146225.796875 145.110596 3052.530029 145.112915 5563.990234 147.079498 3900.719971 147.116852 196376.65625 149.096207 26767.810547 149.132538 141614.3125 151.111664 28661.429688 152.107208 4755.049805 153.127335 43626.410156 155.085556 17946.039062 156.06575 23253.689453 157.101166 54989.929688 158.081177 249027.796875 159.103088 4728.629883 159.116867 179474.609375 161.09613 13155.700195 161.118881 6911.120117 161.132462 211403.046875 161.14238 4886.22998 163.09787 4365.830078 163.11171 94293.492188 163.147995 65747.09375 165.127731 7723.509766 166.122513 8152.859863 169.101242 25130.349609 171.116669 47219.679688 172.097 22351.470703 173.096039 9727.759766 173.132416 87504.351562 175.112167 48926.101562 175.148132 191767.796875 177.11557 2437.26001 177.127457 99553.382812 177.163467 13811.629883 180.138702 4432.779785 181.122055 6019.549805 183.117035 35827.410156 184.097 11983.540039 185.132523 86128.492188 185.146912 2931.449951 186.112747 8768.769531 186.140167 5505.200195 187.112244 7198.569824 187.148163 83347.320312 189.127609 58308.648438 189.163635 106471.078125 191.143158 36854.121094 195.116913 5356.759766 196.125412 8465.169922 197.132416 30802.609375 198.112869 16230.549805 199.132401 17561.230469 199.148315 75282.09375 200.127884 10356.339844 200.155548 3647.290039 201.132645 6499.47998 201.163757 517453.21875 203.14328 36901.550781 203.179428 49769.519531 205.158768 11408.959961 209.13237 6813.970215 210.11235 10139.860352 211.128052 5219.410156 211.148132 91639.859375 212.128006 44436.941406 213.163574 66040.242188 214.143066 4773.419922 215.143478 16270.030273 215.179413 286738.0 215.209839 4604.27002 217.126801 3169.47998 217.142685 216610.90625 217.158737 23491.060547 217.192108 16150.910156 219.174255 5403.490234 223.149048 4091.27002 224.128708 27924.359375 225.163864 40951.371094 226.143814 32077.369141 227.179367 44756.601562 229.158859 67299.257812 229.194626 40624.449219 231.174179 31699.880859 236.127106 6180.310059 237.162994 6116.830078 238.143585 83831.578125 238.166885 4902.47998 239.179459 52662.351562 240.159241 16145.209961 241.194916 27035.380859 243.174393 38000.839844 243.210785 49215.210938 245.190674 9487.320312 250.143356 20348.359375 251.17923 10026.490234 252.159607 53266.179688 253.194672 14742.589844 254.17688 4813.640137 254.202805 11395.959961 255.21019 11763.379883 257.165588 4346.759766 257.189972 45481.769531 264.132996 5167.560059 264.158875 31355.789062 265.195618 26123.890625 266.174774 26462.160156 267.210541 5206.089844 271.205719 4778.709961 278.17511 26468.619141 279.210938 10150.259766 280.19101 9358.129883 281.226318 4430.740234 283.205475 6582.540039 292.190125 34543.28125 294.205475 4318.720215 295.241302 11615.740234 297.222992 7558.990234 297.257507 30449.369141 304.190308 38879.679688 306.206055 23618.199219 308.223389 4329.220215 311.238159 5554.939941 311.272827 9640.719727 318.206177 23632.880859 321.25766 245970.28125 332.2211 44735.191406 339.268158 435845.90625 368.295746 7913.279785 396.2901 60762.578125 414.186676 11628.160156 414.300232 1755962.25 415.304138 5487.680176 432.312103 4733.490234 467.370483 3635.580078 612.424744 5520.569824 665.468872 14729.929688 685.056274 3542.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016291402 PEPMASS=690.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(24-28(39)25-33(38)42)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=PPTKZTNNGKXWIW-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291402 SCANS=10123 55.055092 2870.179932 55.061169 2253.699951 67.054916 4455.580078 69.070511 2338.439941 76.040108 17502.910156 79.054611 3600.310059 81.070587 11705.549805 83.085922 3417.310059 85.065231 2992.409912 86.917702 2229.639893 90.055443 3548.389893 91.054657 5325.569824 91.996353 2116.98999 92.553993 4626.850098 93.070152 9060.669922 95.086182 13959.299805 105.070168 10343.580078 107.086014 18270.470703 109.101479 13069.070312 109.735626 2029.869995 117.16301 2586.209961 118.42218 2591.189941 119.085999 14043.0 121.101517 16274.549805 123.09182 25377.789062 123.116898 4980.430176 125.096153 3611.280029 131.085358 10162.25 133.101242 24492.039062 133.700058 2351.72998 135.11676 16005.709961 143.084641 3822.810059 145.101273 17735.380859 146.985397 2596.340088 147.116852 22512.960938 149.132706 14724.110352 155.08577 2857.310059 156.06517 3562.290039 158.081421 19076.119141 158.322556 2671.159912 159.116577 15256.099609 161.094788 2347.449951 161.132416 16212.040039 163.11142 10593.919922 163.147858 8930.820312 169.101059 3289.070068 171.117264 4483.350098 172.096497 3558.030029 173.132477 6818.339844 175.111374 4249.939941 175.147903 20769.410156 177.127777 8710.419922 177.163086 4268.870117 184.09433 2384.620117 185.132538 12052.30957 187.147781 8216.169922 189.126999 5222.0 189.163589 9084.839844 197.132355 4154.560059 199.147797 5217.720215 201.163895 44080.320312 203.17981 3572.449951 209.13324 2903.100098 211.147583 8933.330078 212.127945 3344.77002 213.163162 6674.740234 215.144348 3138.310059 215.179031 23822.070312 217.15918 2558.580078 217.194763 2695.129883 224.128067 3687.030029 225.163773 7148.350098 227.17984 5538.970215 229.158157 7852.680176 229.195145 4810.450195 238.143738 7032.459961 239.178787 4247.709961 243.174164 3153.929932 243.209686 2902.179932 252.159164 5170.859863 257.189606 2945.929932 259.190857 14938.799805 264.159821 4068.639893 266.174713 2657.290039 271.167938 2916.300049 278.174805 3398.959961 292.19223 3434.320068 297.257355 3729.159912 304.190674 4925.700195 321.257385 22390.810547 332.222351 3366.610107 339.268188 41165.699219 359.185089 3096.399902 363.221954 5615.509766 396.289917 4044.070068 414.244507 5245.379883 414.300385 108065.8125 428.313751 3866.159912 550.266541 2541.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016291404 PEPMASS=712.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(24-28(39)25-33(38)42)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=PPTKZTNNGKXWIW-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291404 SCANS=10124 50.368439 1818.410034 52.41613 1709.349976 55.655109 2224.070068 71.537521 1783.290039 73.323837 1982.189941 79.163803 3786.280029 92.552742 10520.870117 97.890717 2054.909912 114.314537 2097.159912 119.672691 2342.320068 123.092003 3216.550049 129.102707 3548.870117 132.595612 2288.689941 193.056641 2528.409912 276.218903 2550.120117 281.171448 7839.910156 454.29184 27355.359375 468.307037 10070.919922 500.115662 2378.179932 503.192993 2568.26001 712.475769 40396.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016291406 PEPMASS=707.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(24-28(39)25-33(38)42)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=PPTKZTNNGKXWIW-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291406 SCANS=10125 54.73196 2816.5 55.055141 8662.19043 58.643269 2465.540039 61.31144 3356.340088 66.761597 2535.22998 67.055077 26210.779297 69.070732 16220.280273 76.040092 137885.359375 76.044632 3555.550049 77.039383 2979.649902 79.054901 25112.839844 81.066132 4448.700195 81.07058 78582.226562 83.049561 5689.689941 83.086243 32963.910156 83.119133 2750.560059 85.065376 28315.230469 87.622726 3303.98999 91.054787 28579.130859 92.552872 6440.089844 93.07045 64925.839844 95.049873 3629.73999 95.08036 5048.830078 95.086113 93123.578125 95.092216 4890.569824 97.065437 6434.129883 97.101601 10676.070312 98.060432 3264.0 98.462669 2843.179932 103.573509 4859.120117 105.063187 4236.100098 105.070312 84645.601562 107.085953 115684.9375 107.093369 4077.959961 109.064903 6691.149902 109.094177 5628.680176 109.101532 82267.109375 110.060593 3924.679932 111.080643 12157.900391 111.117371 3796.669922 112.075981 10810.160156 114.055107 4679.060059 117.070129 13507.610352 118.847359 3085.530029 119.085777 121817.65625 121.064667 7042.75 121.101433 127215.179688 123.080513 12562.389648 123.091217 7525.129883 123.116997 31302.029297 125.096252 18830.410156 129.070053 5965.290039 131.085648 59913.371094 133.064819 2900.120117 133.101303 151597.734375 135.080704 5526.410156 135.116867 125645.359375 137.09584 24242.570312 137.132019 5901.100098 138.09108 3921.379883 138.208435 2945.100098 139.11142 6855.319824 141.069229 3789.51001 143.085648 31760.609375 145.101273 120032.476562 147.081238 4183.629883 147.116898 160567.921875 149.096176 26571.279297 149.132523 108263.671875 151.111771 27869.710938 152.107437 4441.25 155.085526 11625.799805 156.06575 20940.630859 157.101318 43522.121094 158.081207 177136.34375 159.116898 130510.601562 159.130569 4768.779785 161.096069 12423.759766 161.132523 148184.28125 163.111938 75221.117188 163.147919 45367.671875 165.127701 4564.240234 166.12291 10014.929688 169.101105 20614.960938 171.116837 29427.929688 172.096664 17813.410156 173.096466 5808.120117 173.132507 57556.570312 175.112198 35286.621094 175.148056 158527.640625 177.127365 93311.140625 177.163391 31516.140625 181.102325 3561.72998 183.116714 20668.740234 184.096863 6277.399902 185.132523 75521.0625 186.113129 6001.529785 187.111786 7210.859863 187.148254 77853.140625 189.127762 38509.359375 189.163773 95184.289062 191.143265 25807.929688 195.117874 5406.049805 195.174606 11137.240234 196.124649 4571.209961 197.132492 25117.050781 198.112457 11833.879883 199.148041 55459.03125 200.127838 7153.259766 201.126907 6393.0 201.132233 4821.77002 201.163818 345303.0625 203.143066 24961.779297 203.179459 36888.519531 205.159485 8879.320312 209.133118 4898.189941 210.113434 7748.560059 211.147934 72011.34375 212.127914 33525.191406 213.163864 64207.21875 215.143539 10337.530273 215.179428 219718.796875 217.15889 31922.990234 217.195206 11761.669922 219.173996 3056.540039 224.128036 17666.699219 225.163345 35322.949219 226.143372 16627.980469 227.179184 42453.480469 229.15892 50611.558594 229.194366 40395.199219 231.175079 21627.019531 236.128448 4579.970215 237.163162 7394.939941 238.143677 57037.210938 239.179291 42932.851562 240.159592 10171.879883 241.196793 20353.640625 243.174744 25030.099609 243.210526 41490.03125 245.190536 10575.650391 250.143326 18004.359375 251.179352 9342.530273 252.159561 44702.78125 253.195648 9552.509766 254.174896 3663.439941 254.202896 9690.240234 255.210648 7067.490234 257.189911 35797.898438 257.21759 3389.659912 257.227173 3521.0 259.190094 132192.515625 264.159546 30286.689453 265.195099 16707.25 266.175629 20257.619141 267.210388 5028.569824 271.205353 3975.340088 278.174652 21844.960938 279.21109 9688.660156 280.191193 10158.429688 281.223328 4949.819824 283.205597 6824.790039 292.18985 26165.769531 294.206512 8065.02002 295.241608 9143.419922 297.223999 6053.040039 297.257294 25037.480469 304.190826 28041.240234 306.207153 15240.080078 311.237305 7204.379883 311.273376 6978.120117 318.206055 18843.710938 320.221832 7501.870117 321.257446 184001.0625 321.295654 7392.529785 332.221008 28731.609375 334.242493 3718.340088 339.268127 358003.65625 339.310944 6276.529785 347.286957 3183.0 368.294647 7058.319824 396.290161 46556.480469 414.186768 6958.359863 414.300232 1247600.0 415.305847 4535.379883 428.315369 9381.269531 707.476257 10054.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016291408 PEPMASS=614.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H53NO8/c1-20(9-12-27(36)34-19-29(39)40)23-10-11-24-31-25(14-16-33(23,24)3)32(2)15-13-22(17-21(32)18-26(31)35)42-30(41)8-6-4-5-7-28(37)38/h20-26,31,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22-,23-,24+,25+,26-,31+,32+,33-/m1/s1 INCHIAUX=KYWSPCHEGBRPFZ-IBCXYPIVSA-N PUBMED=GCDCA_BA.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291408 SCANS=10126 50.47662 25813.140625 51.74865 3015.570068 58.065571 4393.859863 63.248089 3702.48999 68.262589 51671.910156 71.256683 3250.310059 79.66481 3015.75 80.55674 3430.080078 84.081192 8615.080078 86.096603 15111.919922 89.026428 3273.639893 90.515038 3312.419922 91.7742 2946.530029 92.549019 18097.349609 92.555298 10588.379883 95.085861 5318.370117 98.021759 26770.140625 114.186119 3148.949951 115.086327 6647.140137 121.100937 3393.669922 123.091843 44517.578125 124.095619 5641.660156 129.102448 55977.078125 130.105377 5974.290039 156.135468 3465.889893 183.062836 129741.367188 183.079407 5568.700195 284.221375 4467.0 378.277008 12942.570312 379.260498 16465.25 390.984009 4541.569824 412.28244 4434.379883 436.282013 49234.46875 454.292542 476017.96875 490.580505 3678.649902 497.402496 6831.709961 498.406128 18090.660156 539.335571 9158.639648 542.936401 7447.959961 543.463806 28795.25 555.919983 4509.209961 596.355347 6961.22998 614.366028 871963.9375 615.366577 4554.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016291410 PEPMASS=609.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H53NO8/c1-20(9-12-27(36)34-19-29(39)40)23-10-11-24-31-25(14-16-33(23,24)3)32(2)15-13-22(17-21(32)18-26(31)35)42-30(41)8-6-4-5-7-28(37)38/h20-26,31,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22-,23-,24+,25+,26-,31+,32+,33-/m1/s1 INCHIAUX=KYWSPCHEGBRPFZ-IBCXYPIVSA-N PUBMED=GCDCA_BA.mzML:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291410 SCANS=10127 55.055141 4438.47998 62.982449 3651.689941 65.586327 3025.360107 67.054779 4858.02002 69.070518 10044.209961 72.472183 2264.76001 76.036209 3524.25 76.040108 58305.359375 79.054802 12835.870117 81.066833 2782.709961 81.07061 32436.460938 83.086121 6179.799805 84.081146 4837.870117 85.065376 10508.679688 86.097038 6745.040039 87.415627 2656.969971 91.054749 11392.799805 91.227753 2662.629883 92.551559 5344.140137 93.070518 28900.509766 95.086128 39174.019531 97.06498 5697.5 99.158493 2649.810059 105.07029 35295.558594 107.085922 44465.679688 109.101692 31003.330078 111.080772 3520.040039 112.076309 3154.179932 114.091537 3383.550049 117.070068 8528.080078 119.085777 46190.648438 119.288857 2939.27002 121.101501 45504.070312 123.083351 4874.859863 123.091873 36664.421875 123.116814 9996.339844 124.095528 3326.25 125.09626 7011.140137 129.069916 4328.77002 129.10228 16507.910156 130.105774 2840.219971 131.085892 21973.099609 133.101151 59160.929688 135.116776 51891.878906 137.096222 13110.419922 138.091309 3156.219971 141.069397 3023.899902 142.08638 4344.990234 143.070297 43220.210938 143.085754 9994.450195 145.101227 44985.578125 145.112137 5028.25 147.116867 66609.90625 149.096069 7111.470215 149.132523 42927.199219 151.111984 8361.049805 152.106476 3791.909912 155.084702 5591.060059 156.065292 7804.370117 156.149933 2852.379883 157.101654 14824.400391 158.081177 74264.546875 159.116882 51509.429688 160.097168 5900.810059 161.080826 76808.3125 161.094482 4653.649902 161.132446 60117.890625 161.145233 6037.700195 163.111664 27215.460938 163.147949 16002.25 166.12326 3094.340088 169.101532 10871.370117 171.117081 13565.790039 172.096527 5604.02002 173.132568 25959.189453 175.112488 15800.94043 175.147964 64945.308594 176.091827 3220.209961 177.127533 41360.109375 177.165283 3709.959961 183.116974 10761.660156 184.097824 4191.52002 185.132492 30494.929688 187.148544 27585.759766 189.127289 16318.330078 189.163696 42018.070312 191.142853 9490.549805 197.132538 9502.19043 198.112396 4165.589844 199.148117 24487.949219 201.163834 179937.84375 203.143127 9900.179688 203.179199 15639.070312 209.133545 4861.549805 210.112976 3869.810059 211.148315 24985.419922 212.128021 12668.849609 213.16333 27532.169922 215.145554 3702.679932 215.179245 100465.320312 217.158417 9193.679688 217.194733 7730.97998 224.128082 8918.179688 225.163727 13066.280273 226.1436 10686.179688 227.179749 22156.769531 229.158554 17464.830078 229.19426 16254.459961 231.174866 6468.990234 238.143539 29453.070312 239.179138 20666.359375 240.161469 3920.959961 241.195068 9803.769531 243.175003 14517.620117 243.210831 16162.669922 250.143311 9108.129883 251.177567 4626.379883 252.159668 21594.189453 253.195862 3874.850098 254.201782 4816.640137 257.190582 16667.339844 264.159271 13610.730469 265.195068 6814.069824 266.175903 12855.519531 278.174469 12133.709961 292.191589 14524.719727 295.241577 4731.379883 297.257965 7955.970215 304.18869 13122.75 306.206207 8013.029785 311.238495 3848.02002 311.27301 4289.609863 318.20639 8400.160156 321.257385 91379.0625 323.121948 21813.660156 332.221252 12479.030273 337.254425 3337.560059 339.268005 166877.546875 392.461578 3081.050049 396.28894 16133.599609 414.300201 813291.5625 574.371826 6626.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016291413 PEPMASS=735.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Hexadecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H71NO8/c1-29(18-21-36(45)43-28-38(48)49)32-19-20-33-40-34(23-25-42(32,33)3)41(2)24-22-31(26-30(41)27-35(40)44)51-39(50)17-15-13-11-9-7-5-4-6-8-10-12-14-16-37(46)47/h29-35,40,44H,4-28H2,1-3H3,(H,43,45)(H,46,47)(H,48,49)/t29-,30+,31-,32-,33+,34+,35-,40+,41+,42-/m1/s1 INCHIAUX=JGKJHQZZKFAXBE-VJKRGIIVSA-N PUBMED=GCDCA_BA.mzML:scan:3106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291413 SCANS=10128 50.304821 1851.560059 51.33651 1747.689941 54.44059 1927.420044 55.05505 2658.850098 55.199558 2548.050049 56.907822 2395.580078 57.705059 2105.26001 62.60619 2340.52002 64.479912 2192.090088 67.078377 2048.570068 71.285088 2090.919922 73.414146 2343.48999 76.036377 2556.72998 76.040092 24295.910156 77.743782 2245.26001 79.054672 2307.22998 80.71637 2710.939941 81.070587 15400.580078 83.086037 4751.839844 85.065407 3034.649902 91.054764 2430.129883 92.547897 4908.97998 92.5541 12599.25 93.070534 13222.959961 95.085983 14352.849609 105.070267 12628.05957 107.085861 16100.480469 107.161613 2513.030029 109.101463 12644.099609 112.075668 3128.97998 119.085747 21300.029297 121.101601 16789.779297 121.625412 2430.27002 123.092293 14554.160156 123.116943 3694.25 131.085342 11037.120117 133.101181 22849.859375 135.116852 20499.880859 137.095276 4005.100098 143.085617 4287.959961 145.101273 13112.389648 147.116867 24854.320312 149.096848 3626.72998 149.132584 24459.759766 156.064636 3366.719971 157.100983 3894.26001 158.081161 34926.929688 158.791 2315.090088 159.116974 17214.080078 161.132446 26723.349609 163.111755 12214.030273 163.148148 7820.609863 171.116272 5663.629883 172.097519 3052.449951 173.132217 7618.169922 175.111664 5229.850098 175.148117 25710.839844 177.12738 20079.269531 177.162384 3423.850098 185.132523 9957.049805 187.147552 8195.790039 189.127457 7370.580078 189.163742 13426.790039 191.142929 4692.589844 197.132431 4528.27002 198.112183 3336.820068 199.147903 9759.339844 201.163757 56021.601562 203.142914 4550.339844 203.179245 6380.47998 211.148224 12970.410156 212.128143 4649.52002 213.163055 7468.02002 215.179214 34368.359375 217.158081 5471.709961 217.19516 3437.360107 225.163879 5921.120117 227.179138 8553.929688 229.158371 8692.780273 229.194916 7370.569824 237.16655 2558.629883 238.143311 13071.459961 239.179001 8507.910156 243.173538 4397.700195 243.210251 6992.02002 250.143585 4262.330078 252.158829 8036.740234 257.188202 5321.149902 264.160156 4880.609863 265.195648 3035.879883 266.17627 2733.600098 278.174622 5014.419922 280.189392 3175.100098 287.221619 23876.130859 292.191162 5206.600098 297.258698 4232.169922 304.189819 4020.600098 311.270416 3276.179932 318.205017 4120.22998 321.257904 31232.570312 332.222595 6017.089844 336.180634 3136.209961 339.268433 68871.898438 349.775238 2481.909912 396.290009 7067.77002 414.300171 254971.5625 414.344971 3075.52002 414.359253 2923.070068 643.926697 2828.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016291415 PEPMASS=656.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO8/c1-23(12-15-30(39)37-22-32(42)43)26-13-14-27-34-28(17-19-36(26,27)3)35(2)18-16-25(20-24(35)21-29(34)38)45-33(44)11-9-7-5-4-6-8-10-31(40)41/h23-29,34,38H,4-22H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)/t23-,24+,25-,26-,27+,28+,29-,34+,35+,36-/m1/s1 INCHIAUX=GRRNTSOGHPCQCC-YEVKBWNOSA-N PUBMED=GCDCA_BA.mzML:scan:2991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291415 SCANS=10129 50.476582 26005.189453 53.148251 1991.459961 57.034439 79952.023438 57.036911 5506.589844 58.065708 3795.77002 58.576649 2299.27002 59.04958 24825.75 60.713299 2909.189941 72.934464 41164.949219 73.020691 2413.530029 75.079361 2317.27002 81.070183 8539.679688 84.080803 9882.589844 86.096558 11308.839844 92.548088 11673.290039 92.554703 18510.210938 95.085899 3680.350098 96.317551 2569.280029 97.064957 6186.509766 98.021858 29705.679688 99.081001 23239.539062 101.096329 4484.879883 105.070198 3626.0 113.365501 2511.969971 115.075859 25272.730469 115.083778 3343.409912 115.086609 3115.5 117.090469 11421.540039 117.33326 2586.189941 119.08429 3691.75 123.091927 33471.011719 124.094917 4127.180176 127.08622 8676.389648 129.093445 3590.050049 129.102371 53313.121094 130.105698 4734.350098 131.085739 2634.330078 157.12236 83697.6875 159.586075 3007.76001 160.095062 2639.540039 164.100021 3039.399902 164.485413 3296.429932 167.081238 3436.389893 215.164001 3327.699951 225.109619 139464.9375 225.132507 3757.969971 228.785583 3650.120117 233.172165 3180.649902 337.250305 4147.149902 378.275909 11743.070312 379.260132 16783.330078 410.303955 3150.189941 436.282898 42758.210938 454.292633 456792.90625 581.381958 8176.399902 638.401367 4030.23999 656.413086 699249.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016291417 PEPMASS=651.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO8/c1-23(12-15-30(39)37-22-32(42)43)26-13-14-27-34-28(17-19-36(26,27)3)35(2)18-16-25(20-24(35)21-29(34)38)45-33(44)11-9-7-5-4-6-8-10-31(40)41/h23-29,34,38H,4-22H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)/t23-,24+,25-,26-,27+,28+,29-,34+,35+,36-/m1/s1 INCHIAUX=GRRNTSOGHPCQCC-YEVKBWNOSA-N PUBMED=GCDCA_BA.mzML:scan:2984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291417 SCANS=10130 52.147701 2999.409912 55.05505 16760.810547 56.426762 3501.889893 56.605541 2815.97998 57.720711 3163.77002 59.00668 3148.120117 62.57476 3080.620117 62.966141 3157.169922 66.308258 3473.050049 67.055008 32965.980469 69.070808 18814.939453 76.040092 155625.390625 79.054916 29259.630859 81.0662 5321.419922 81.070587 89156.8125 81.95285 3986.469971 83.049858 5305.319824 83.086372 21807.939453 83.090317 3877.280029 84.081329 8140.870117 85.065407 30525.269531 86.097054 6071.799805 90.033524 3921.540039 91.054749 34531.5 92.548508 8998.759766 92.554497 10329.30957 92.849998 3727.209961 93.070488 82740.757812 95.049637 6980.850098 95.080391 7093.629883 95.086143 98719.773438 97.065323 10060.919922 97.101639 17506.050781 103.573631 6882.52002 105.070358 88070.40625 107.085968 135804.296875 109.065193 11424.469727 109.101608 90249.523438 111.080597 6855.640137 111.117401 8196.150391 112.076141 11109.849609 114.055473 5639.419922 117.070183 22533.460938 119.085854 134072.203125 121.10141 163289.46875 123.080704 16953.039062 123.091789 20473.009766 123.116943 33166.511719 125.096069 15670.30957 128.06221 5021.819824 128.787262 4396.450195 129.070175 11149.889648 129.102386 14677.25 131.085617 67240.109375 133.101288 171748.921875 135.080887 5694.870117 135.116898 134191.3125 137.096054 32648.640625 137.131302 5002.990234 139.111725 52307.550781 143.085449 29842.210938 145.101257 123174.382812 147.116837 163800.15625 149.096191 23248.400391 149.132614 105850.953125 151.111694 24156.140625 155.085159 12006.429688 156.065445 26282.539062 157.101562 41860.988281 158.081207 218671.65625 159.103287 5683.850098 159.116821 154033.703125 160.464325 3759.370117 161.096222 14859.450195 161.118683 5852.129883 161.132477 172245.515625 161.143158 4518.439941 163.111679 71401.109375 163.148026 52595.058594 165.127609 7368.310059 166.122681 11428.370117 169.101074 29299.820312 171.116669 36790.359375 172.096954 16531.839844 173.096039 7247.029785 173.132797 69882.117188 175.112106 46723.328125 175.148102 180454.015625 177.127197 96532.34375 177.163818 14561.990234 181.101288 7280.879883 183.117065 21419.380859 184.096283 9844.629883 185.117172 16218.790039 185.132584 76428.9375 186.112198 10160.730469 187.111374 7195.799805 187.148132 75306.0625 189.127869 38784.769531 189.163666 88135.617188 191.142578 27766.019531 196.125336 6308.5 197.132462 28789.160156 198.112732 10748.919922 199.148117 63393.0 200.128784 8661.330078 201.126617 6338.52002 201.132339 7344.140137 201.163818 447137.28125 203.127533 197210.59375 203.143799 26730.060547 203.179108 42042.738281 205.159348 12577.330078 209.132935 8054.339844 210.111267 6769.209961 211.148163 80496.09375 212.128067 38746.109375 213.16394 63119.089844 215.14447 11001.580078 215.16304 3638.280029 215.179398 264081.84375 217.1586 29909.890625 217.193558 19542.25 219.176315 4886.22998 224.128235 15529.070312 225.163864 38684.230469 226.142944 22399.310547 227.179245 39870.78125 229.159012 55416.441406 229.194275 48113.300781 231.174057 26556.820312 233.18602 5616.689941 237.163177 6748.660156 238.143784 62723.988281 239.179657 50959.890625 240.159012 10002.820312 241.19545 31257.179688 243.174942 33474.199219 243.210876 38418.769531 245.190323 9044.639648 250.144302 24067.349609 251.179062 10074.660156 252.159683 49618.070312 253.194214 10188.980469 254.202499 7293.759766 255.209671 11344.530273 257.19046 39195.96875 257.217377 4942.819824 257.227722 5400.649902 264.159393 35076.28125 265.19397 19568.929688 266.175629 22164.470703 267.209381 5153.689941 271.206451 5010.240234 278.174683 23482.310547 279.210449 6719.290039 280.190582 11509.400391 283.205353 5987.919922 292.190826 30964.779297 293.22583 6043.899902 294.205078 5630.089844 295.24295 13582.450195 297.222931 8568.589844 297.257721 27660.630859 304.191101 36308.390625 306.206024 16326.25 308.222168 6580.640137 311.239105 4894.339844 311.272766 11984.129883 318.206665 17745.150391 320.220642 6877.589844 321.228088 4779.080078 321.257538 223878.3125 332.222107 40294.449219 337.234924 6816.220215 339.268097 442698.0625 368.295258 7122.189941 396.288971 64086.789062 414.186707 11435.910156 414.300262 1911031.0 415.303741 5447.910156 432.311584 6598.109863 598.412964 5463.890137 651.497864 8273.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016291419 PEPMASS=642.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO8/c1-22(11-14-29(38)36-21-31(41)42)25-12-13-26-33-27(16-18-35(25,26)3)34(2)17-15-24(19-23(34)20-28(33)37)44-32(43)10-8-6-4-5-7-9-30(39)40/h22-28,33,37H,4-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,23+,24-,25-,26+,27+,28-,33+,34+,35-/m1/s1 INCHIAUX=QUHZPIZNHNSHBL-AUBBQABUSA-N PUBMED=GCDCA_BA.mzML:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291419 SCANS=10131 50.47459 4090.52002 50.47686 11475.610352 54.171131 1742.089966 57.120312 2137.01001 58.065891 4557.790039 63.499401 2295.050049 71.377541 21410.160156 81.070557 3867.51001 82.989433 2125.050049 84.081551 11551.219727 86.097107 22785.789062 92.548119 6661.950195 92.554703 7539.970215 95.086159 4883.109863 97.101646 2030.560059 98.02179 10255.240234 107.086243 3493.300049 109.10154 2627.909912 115.086823 3088.820068 121.101242 3513.139893 123.092003 34911.910156 124.095306 3609.679932 127.086884 9670.330078 129.102402 107268.796875 129.413315 2336.649902 130.106033 20209.179688 131.107834 2929.850098 145.100967 6369.939941 149.243683 2258.969971 155.058075 2895.129883 156.150391 3008.879883 167.081726 2679.370117 210.109787 3717.439941 211.09407 70039.179688 254.21376 2410.810059 268.229523 2445.02002 272.259186 2460.610107 338.314575 2463.370117 375.843597 4261.819824 378.278931 5629.839844 379.261383 9509.379883 436.282013 20771.859375 454.226532 5124.77002 454.292633 234064.03125 496.423798 2833.23999 497.733154 2442.719971 525.435913 5597.879883 526.437683 16928.460938 567.366333 3138.969971 570.496582 4994.529785 571.493713 21295.460938 594.991272 2576.290039 642.397583 406389.21875 642.537903 22952.929688 643.397888 3092.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016291421 PEPMASS=637.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO8/c1-22(11-14-29(38)36-21-31(41)42)25-12-13-26-33-27(16-18-35(25,26)3)34(2)17-15-24(19-23(34)20-28(33)37)44-32(43)10-8-6-4-5-7-9-30(39)40/h22-28,33,37H,4-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,23+,24-,25-,26+,27+,28-,33+,34+,35-/m1/s1 INCHIAUX=QUHZPIZNHNSHBL-AUBBQABUSA-N PUBMED=GCDCA_BA.mzML:scan:2972 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291421 SCANS=10132 55.055099 2509.320068 62.22543 1997.469971 62.38483 2283.27002 63.483608 2015.829956 67.054878 5485.109863 69.070686 2547.47998 70.039749 1891.040039 73.372467 2390.949951 76.040077 28480.310547 79.054802 5740.52002 80.168411 2147.199951 81.070686 12229.299805 83.08606 6423.379883 84.081383 4478.080078 85.065331 3977.870117 86.096733 5601.009766 91.054604 6292.879883 92.547363 4742.819824 92.55368 15696.400391 93.070503 16818.730469 95.08606 17050.669922 97.101646 7882.410156 105.070107 16518.839844 105.305229 2208.959961 107.085876 25638.599609 109.101822 19361.580078 111.080841 2123.26001 112.076012 2831.48999 114.092072 2790.850098 119.085953 26135.050781 121.101448 29469.369141 123.080307 2406.870117 123.08313 2882.25 123.091957 28758.919922 123.117218 4904.540039 124.095322 3517.110107 125.096703 13321.910156 128.107178 2509.149902 129.10228 8395.580078 131.085663 9727.370117 133.101166 29888.339844 135.116638 22620.349609 137.095764 7384.549805 143.085144 5463.27002 145.101181 24267.099609 147.116974 29397.269531 149.096542 2485.550049 149.132553 27264.300781 151.111603 5392.240234 152.107101 2531.830078 154.122589 2706.590088 154.139648 2199.709961 154.194046 2761.340088 155.085175 2801.97998 156.065521 3416.330078 157.10112 10366.30957 158.081161 39972.480469 159.116837 23581.949219 161.132523 31041.929688 163.111481 15651.269531 163.147919 11607.509766 169.101624 4886.080078 171.1026 3324.330078 171.116821 6826.470215 172.096573 4647.810059 173.132111 12225.360352 175.112183 8847.509766 175.148087 37290.640625 177.127457 20090.939453 177.164108 3204.860107 181.168167 2399.310059 183.117111 5330.919922 185.132675 16520.730469 187.148499 12768.219727 188.128021 8597.240234 189.112534 37378.980469 189.128525 6886.419922 189.163513 20150.160156 191.144272 5969.069824 197.132462 4697.899902 199.148499 13700.580078 201.145126 4264.299805 201.163818 83088.796875 203.143677 3941.919922 203.179657 5406.129883 209.132538 5744.089844 211.147949 13423.94043 212.12822 6611.450195 213.164322 12313.209961 215.145264 4242.180176 215.179382 42273.289062 215.199326 3164.540039 217.15889 6658.799805 217.194046 3120.050049 220.131317 2335.76001 223.150528 2185.580078 224.127823 3268.669922 225.163147 7316.609863 226.1436 6432.02002 227.179108 11156.269531 229.158844 10232.179688 229.194992 10613.75 231.174561 7019.700195 238.144211 16787.039062 239.178436 7916.459961 240.158157 2974.149902 241.19574 6245.279785 243.174576 6514.720215 243.210953 8101.299805 250.1436 4231.790039 252.158997 10807.610352 253.194 2523.0 254.202301 2616.280029 255.210098 3628.22998 257.189606 9052.139648 264.158783 3842.01001 266.1745 3733.669922 278.174133 5787.02002 292.190735 6456.330078 295.241638 3879.919922 297.259033 4788.919922 304.189972 4152.879883 306.205292 2774.439941 318.206909 4631.850098 319.24295 4653.189941 321.257629 47035.519531 332.221558 8542.459961 337.251312 8723.490234 339.207458 3006.189941 339.268005 82910.84375 354.27832 9204.410156 368.299316 4132.779785 380.665527 2743.149902 396.28949 11490.0 414.300232 374683.90625 637.39917 5233.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016291423 PEPMASS=656.414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO8/c1-23(12-15-30(39)37-22-32(42)43)26-13-14-27-34-28(17-19-36(26,27)3)35(2)18-16-25(38)20-24(35)21-29(34)45-33(44)11-9-7-5-4-6-8-10-31(40)41/h23-29,34,38H,4-22H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)/t23-,24+,25-,26-,27+,28+,29-,34+,35+,36-/m1/s1 INCHIAUX=SBBCZFHKMRRYLS-YEVKBWNOSA-N PUBMED=GCDCA_BA.mzML:scan:2991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291423 SCANS=10133 50.476582 26005.189453 53.148251 1991.459961 57.034439 79952.023438 57.036911 5506.589844 58.065708 3795.77002 58.576649 2299.27002 59.04958 24825.75 60.713299 2909.189941 72.934464 41164.949219 73.020691 2413.530029 75.079361 2317.27002 81.070183 8539.679688 84.080803 9882.589844 86.096558 11308.839844 92.548088 11673.290039 92.554703 18510.210938 95.085899 3680.350098 96.317551 2569.280029 97.064957 6186.509766 98.021858 29705.679688 99.081001 23239.539062 101.096329 4484.879883 105.070198 3626.0 113.365501 2511.969971 115.075859 25272.730469 115.083778 3343.409912 115.086609 3115.5 117.090469 11421.540039 117.33326 2586.189941 119.08429 3691.75 123.091927 33471.011719 124.094917 4127.180176 127.08622 8676.389648 129.093445 3590.050049 129.102371 53313.121094 130.105698 4734.350098 131.085739 2634.330078 157.12236 83697.6875 159.586075 3007.76001 160.095062 2639.540039 164.100021 3039.399902 164.485413 3296.429932 167.081238 3436.389893 215.164001 3327.699951 225.109619 139464.9375 225.132507 3757.969971 228.785583 3650.120117 233.172165 3180.649902 337.250305 4147.149902 378.275909 11743.070312 379.260132 16783.330078 410.303955 3150.189941 436.282898 42758.210938 454.292633 456792.90625 581.381958 8176.399902 638.401367 4030.23999 656.413086 699249.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016291425 PEPMASS=651.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Sebacic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C36H59NO8/c1-23(12-15-30(39)37-22-32(42)43)26-13-14-27-34-28(17-19-36(26,27)3)35(2)18-16-25(38)20-24(35)21-29(34)45-33(44)11-9-7-5-4-6-8-10-31(40)41/h23-29,34,38H,4-22H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)/t23-,24+,25-,26-,27+,28+,29-,34+,35+,36-/m1/s1 INCHIAUX=SBBCZFHKMRRYLS-YEVKBWNOSA-N PUBMED=GCDCA_BA.mzML:scan:2984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291425 SCANS=10134 52.147701 2999.409912 55.05505 16760.810547 56.426762 3501.889893 56.605541 2815.97998 57.720711 3163.77002 59.00668 3148.120117 62.57476 3080.620117 62.966141 3157.169922 66.308258 3473.050049 67.055008 32965.980469 69.070808 18814.939453 76.040092 155625.390625 79.054916 29259.630859 81.0662 5321.419922 81.070587 89156.8125 81.95285 3986.469971 83.049858 5305.319824 83.086372 21807.939453 83.090317 3877.280029 84.081329 8140.870117 85.065407 30525.269531 86.097054 6071.799805 90.033524 3921.540039 91.054749 34531.5 92.548508 8998.759766 92.554497 10329.30957 92.849998 3727.209961 93.070488 82740.757812 95.049637 6980.850098 95.080391 7093.629883 95.086143 98719.773438 97.065323 10060.919922 97.101639 17506.050781 103.573631 6882.52002 105.070358 88070.40625 107.085968 135804.296875 109.065193 11424.469727 109.101608 90249.523438 111.080597 6855.640137 111.117401 8196.150391 112.076141 11109.849609 114.055473 5639.419922 117.070183 22533.460938 119.085854 134072.203125 121.10141 163289.46875 123.080704 16953.039062 123.091789 20473.009766 123.116943 33166.511719 125.096069 15670.30957 128.06221 5021.819824 128.787262 4396.450195 129.070175 11149.889648 129.102386 14677.25 131.085617 67240.109375 133.101288 171748.921875 135.080887 5694.870117 135.116898 134191.3125 137.096054 32648.640625 137.131302 5002.990234 139.111725 52307.550781 143.085449 29842.210938 145.101257 123174.382812 147.116837 163800.15625 149.096191 23248.400391 149.132614 105850.953125 151.111694 24156.140625 155.085159 12006.429688 156.065445 26282.539062 157.101562 41860.988281 158.081207 218671.65625 159.103287 5683.850098 159.116821 154033.703125 160.464325 3759.370117 161.096222 14859.450195 161.118683 5852.129883 161.132477 172245.515625 161.143158 4518.439941 163.111679 71401.109375 163.148026 52595.058594 165.127609 7368.310059 166.122681 11428.370117 169.101074 29299.820312 171.116669 36790.359375 172.096954 16531.839844 173.096039 7247.029785 173.132797 69882.117188 175.112106 46723.328125 175.148102 180454.015625 177.127197 96532.34375 177.163818 14561.990234 181.101288 7280.879883 183.117065 21419.380859 184.096283 9844.629883 185.117172 16218.790039 185.132584 76428.9375 186.112198 10160.730469 187.111374 7195.799805 187.148132 75306.0625 189.127869 38784.769531 189.163666 88135.617188 191.142578 27766.019531 196.125336 6308.5 197.132462 28789.160156 198.112732 10748.919922 199.148117 63393.0 200.128784 8661.330078 201.126617 6338.52002 201.132339 7344.140137 201.163818 447137.28125 203.127533 197210.59375 203.143799 26730.060547 203.179108 42042.738281 205.159348 12577.330078 209.132935 8054.339844 210.111267 6769.209961 211.148163 80496.09375 212.128067 38746.109375 213.16394 63119.089844 215.14447 11001.580078 215.16304 3638.280029 215.179398 264081.84375 217.1586 29909.890625 217.193558 19542.25 219.176315 4886.22998 224.128235 15529.070312 225.163864 38684.230469 226.142944 22399.310547 227.179245 39870.78125 229.159012 55416.441406 229.194275 48113.300781 231.174057 26556.820312 233.18602 5616.689941 237.163177 6748.660156 238.143784 62723.988281 239.179657 50959.890625 240.159012 10002.820312 241.19545 31257.179688 243.174942 33474.199219 243.210876 38418.769531 245.190323 9044.639648 250.144302 24067.349609 251.179062 10074.660156 252.159683 49618.070312 253.194214 10188.980469 254.202499 7293.759766 255.209671 11344.530273 257.19046 39195.96875 257.217377 4942.819824 257.227722 5400.649902 264.159393 35076.28125 265.19397 19568.929688 266.175629 22164.470703 267.209381 5153.689941 271.206451 5010.240234 278.174683 23482.310547 279.210449 6719.290039 280.190582 11509.400391 283.205353 5987.919922 292.190826 30964.779297 293.22583 6043.899902 294.205078 5630.089844 295.24295 13582.450195 297.222931 8568.589844 297.257721 27660.630859 304.191101 36308.390625 306.206024 16326.25 308.222168 6580.640137 311.239105 4894.339844 311.272766 11984.129883 318.206665 17745.150391 320.220642 6877.589844 321.228088 4779.080078 321.257538 223878.3125 332.222107 40294.449219 337.234924 6816.220215 339.268097 442698.0625 368.295258 7122.189941 396.288971 64086.789062 414.186707 11435.910156 414.300262 1911031.0 415.303741 5447.910156 432.311584 6598.109863 598.412964 5463.890137 651.497864 8273.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016291427 PEPMASS=676.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(41)23-27(38)24-32(37)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=FKVTXIHRNNKOLE-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291427 SCANS=10135 51.179939 3343.570068 53.867661 3412.560059 54.88588 3450.379883 55.055111 16906.859375 57.153648 3781.590088 57.699299 4045.159912 58.666531 3698.639893 66.318459 3557.98999 67.055107 25874.119141 67.057907 4327.330078 69.070709 9412.009766 71.086342 5803.209961 76.040108 135211.984375 79.055031 23715.669922 79.075882 3746.570068 81.070618 67952.578125 83.049713 6048.359863 83.086357 26017.039062 85.065376 34802.601562 87.04467 42657.441406 89.421242 3878.969971 91.05484 30443.550781 92.552101 41134.199219 93.065117 6028.549805 93.070488 67937.820312 93.28022 4397.890137 95.080383 7548.299805 95.086113 101523.09375 97.065193 7711.5 97.101547 11930.530273 105.070396 85213.476562 107.085999 121839.40625 109.101677 81834.617188 111.080772 8134.089844 112.075722 7777.990234 114.055511 5088.259766 117.070183 23285.009766 119.077744 8525.790039 119.085876 120743.5625 121.06501 4188.540039 121.101532 113825.851562 123.080856 10552.400391 123.091759 12940.259766 123.116707 29321.859375 125.096123 22186.039062 129.070053 7707.509766 129.101654 4848.459961 131.085693 53977.558594 133.101364 128234.320312 135.080719 10230.929688 135.116943 95620.796875 137.09613 16892.410156 138.091187 7177.680176 141.069839 5409.779785 142.078186 5354.879883 143.085571 23948.529297 145.101227 113524.492188 147.080551 10530.910156 147.116867 150962.375 148.342941 4023.719971 149.096344 15578.589844 149.132599 92427.75 151.111816 21887.189453 152.330933 4383.850098 155.085403 12251.759766 156.065109 20110.960938 157.101059 32240.779297 158.081207 171141.84375 159.116959 125136.320312 161.095963 11536.969727 161.132446 138381.875 163.111786 66291.203125 163.148117 68755.921875 166.123688 4785.759766 169.100555 26031.509766 171.116425 33809.980469 172.096848 12895.669922 173.095245 4917.870117 173.132568 68801.453125 175.112366 32223.429688 175.148132 137262.40625 177.12764 68776.070312 177.163589 9422.580078 181.159149 12346.089844 183.116898 18149.460938 184.096527 8419.349609 185.132675 64116.738281 187.148071 57297.621094 189.127914 41266.699219 189.143555 4641.109863 189.146973 5486.359863 189.163879 72935.328125 191.143524 21458.400391 195.114899 5445.0 197.132507 27793.859375 198.112274 10539.219727 199.148148 48995.210938 200.128281 7246.169922 201.126511 5983.040039 201.13504 4399.22998 201.163834 346915.71875 203.142868 26528.359375 203.17923 37666.019531 205.159317 9557.530273 209.132233 6546.089844 210.112717 8489.839844 211.148102 61889.339844 212.128098 35947.339844 213.163696 53489.769531 215.145004 9257.25 215.179321 197508.25 217.15831 25476.359375 217.194733 10365.599609 224.128571 17784.470703 225.163864 21585.550781 226.144028 20892.470703 227.180649 34311.980469 229.158859 34724.0 229.19487 38515.890625 231.174576 16373.0 237.164459 7210.100098 238.143539 52064.140625 239.179764 30708.490234 240.159149 11299.339844 241.194885 18757.130859 242.563324 4473.839844 243.174561 23318.490234 243.211166 34321.589844 245.151428 3551.409912 245.174072 121903.679688 250.144501 14967.530273 251.179993 10218.5 252.159256 41827.640625 253.194656 8978.290039 254.203003 13215.870117 255.210754 8908.450195 257.19046 33122.148438 257.217255 5986.029785 264.159729 23442.449219 265.195496 15004.650391 266.175018 17489.359375 278.175262 19866.669922 279.21109 10175.589844 280.189789 6256.47998 283.206421 6006.419922 292.190979 18171.289062 294.207764 6516.040039 295.241302 15099.089844 297.258179 13611.30957 304.191559 37055.839844 306.205994 14359.610352 311.274933 5054.02002 318.205536 19163.429688 320.221405 7115.72998 321.257446 182791.671875 332.220551 32012.429688 337.253906 4704.680176 339.26828 320392.84375 356.821686 5472.589844 368.295807 6683.290039 372.253021 6115.459961 396.289917 35730.019531 414.300354 867805.1875 415.301605 5715.560059 605.447815 10093.759766 636.783569 4688.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016291429 PEPMASS=698.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(41)23-27(38)24-32(37)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=FKVTXIHRNNKOLE-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291429 SCANS=10136 50.47649 22662.619141 50.47834 1886.930054 75.832108 1996.359985 77.606209 31809.710938 92.549606 3692.149902 92.554527 3714.22998 98.021843 25494.150391 100.036369 2555.719971 114.542809 2534.840088 123.091187 8008.939941 129.101959 6984.299805 207.065186 3444.209961 267.126892 3159.409912 267.156708 151184.84375 267.178619 1644.329956 278.882385 2267.530029 351.794983 2655.530029 358.870422 2584.639893 378.275543 8890.219727 379.260864 16622.599609 412.624939 2176.76001 425.218414 2356.300049 427.221344 2711.370117 436.282043 42960.941406 454.292542 399475.15625 455.295563 3137.090088 601.770264 2896.959961 623.426331 6233.540039 680.44696 4024.179932 698.459839 512945.40625 699.456787 5756.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016291431 PEPMASS=693.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(41)23-27(38)24-32(37)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=FKVTXIHRNNKOLE-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291431 SCANS=10137 50.634171 10844.089844 55.018902 13604.919922 55.055241 67815.289062 55.31216 10744.44043 63.191872 10499.780273 67.055069 84279.59375 69.070557 46473.46875 76.040077 610217.1875 77.441048 11176.950195 78.19976 12746.509766 79.055061 111825.726562 80.013184 12409.620117 81.07058 320209.8125 83.049606 22228.269531 83.086189 128600.453125 85.06559 110278.046875 91.054863 130475.046875 92.553886 52420.589844 93.070511 292500.8125 94.584572 12215.889648 95.049629 19597.289062 95.086113 451651.59375 97.065247 34532.960938 97.101486 45359.53125 98.060692 15000.799805 103.573311 14134.05957 105.070358 327105.21875 107.085938 527594.25 109.065033 23342.140625 109.101593 340579.625 111.080856 58467.511719 112.075829 48304.28125 114.665413 14108.089844 117.069946 57056.410156 119.0858 539976.0625 121.064743 18355.199219 121.101418 569587.375 123.080719 57923.480469 123.117104 117307.429688 125.096367 73991.90625 129.069885 27331.380859 131.085632 232094.25 133.101318 605296.0625 135.080521 17856.189453 135.116867 524042.59375 137.096039 123625.140625 137.132202 21636.660156 138.091095 22896.099609 141.070053 22422.830078 143.085251 98683.132812 145.101273 442132.25 147.116882 722977.625 149.096497 97406.296875 149.132553 437458.0625 151.11174 99380.109375 152.107391 19363.710938 155.085571 56744.148438 156.065567 98957.523438 157.101196 157902.84375 158.081192 797602.125 158.094513 32154.75 159.103149 19689.640625 159.116821 539674.0 161.096344 59910.398438 161.132523 615357.625 163.111816 301332.71875 163.14801 336977.34375 165.127563 39228.378906 166.122757 39305.519531 169.10141 91041.8125 171.116562 132121.859375 172.097 77378.351562 172.657501 15143.019531 173.132523 357226.5625 175.111725 177551.421875 175.148117 658544.1875 177.127533 403557.59375 177.163803 63557.628906 181.158646 62079.109375 183.117157 91946.3125 184.096069 26052.439453 185.132507 350550.9375 186.112473 28992.150391 187.112259 30123.080078 187.148239 263173.28125 189.127747 147571.84375 189.163834 427361.90625 191.142868 140823.90625 194.116165 17289.509766 195.117706 22773.300781 197.132736 112570.203125 198.112823 55922.980469 199.148178 274807.375 200.128906 23625.0 201.128357 22989.050781 201.132568 22695.980469 201.163788 1699188.875 203.143631 127675.296875 203.179504 189939.375 205.159256 35568.300781 209.132294 25897.400391 210.111725 22178.009766 211.148102 300897.15625 212.127945 152618.4375 213.163742 224110.953125 214.142563 16550.550781 215.143784 73801.90625 215.179367 967809.0 217.159012 140672.046875 217.193924 68375.671875 223.148727 21313.359375 223.855835 17605.269531 224.127899 76654.59375 225.163696 154317.578125 226.143814 87328.867188 227.180527 163650.75 229.159103 210297.125 229.194901 184065.671875 231.174454 115234.75 234.148666 18352.429688 237.163742 29660.210938 238.143707 228925.171875 239.17894 179849.21875 240.159012 41469.769531 241.195053 88099.023438 243.173874 117015.601562 243.210571 158786.625 245.174362 607068.75 250.144348 87675.367188 251.179214 26625.119141 252.15976 210753.859375 253.194824 44105.859375 254.203445 49966.839844 255.210831 38073.898438 257.189758 149732.5625 264.159485 123669.328125 265.194672 56168.128906 266.174774 88963.390625 267.209473 17857.599609 278.175232 98863.0625 279.209076 35823.179688 280.189697 41317.210938 281.225189 20956.349609 283.205231 27143.300781 292.190094 91642.476562 294.205566 28958.660156 295.24118 49805.390625 297.258026 122616.523438 304.190887 159848.171875 306.206238 78353.4375 311.27301 43955.289062 318.205475 67380.539062 320.221588 28674.720703 321.257507 885413.1875 332.222076 154844.078125 339.268219 1556755.875 368.295135 25621.769531 396.290009 204260.84375 414.186554 30779.330078 414.300262 5776105.5 415.301483 32293.679688 679.321655 17515.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016291433 PEPMASS=623.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Suberic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H55NO8/c1-21(10-13-28(37)35-20-30(40)41)24-11-12-25-32-26(15-17-34(24,25)3)33(2)16-14-23(18-22(33)19-27(32)36)43-31(42)9-7-5-4-6-8-29(38)39/h21-27,32,36H,4-20H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t21-,22+,23-,24-,25+,26+,27-,32+,33+,34-/m1/s1 INCHIAUX=HJVBLQRCNFMTQC-CAWVGABZSA-N PUBMED=GCDCA_BA.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291433 SCANS=10138 53.61948 1791.939941 55.055031 5314.200195 67.05484 8439.799805 69.07061 4522.790039 69.898666 2257.889893 76.03997 44647.371094 76.455276 2098.52002 79.054802 8366.030273 81.070503 27858.509766 83.086067 18389.839844 84.081223 6916.5 85.065224 8793.129883 86.096748 5649.959961 90.835732 2423.159912 91.054703 9656.44043 92.549767 18497.960938 93.07045 21622.390625 95.086037 32010.009766 105.070267 29459.269531 107.085876 41323.691406 109.101501 34775.25 111.081253 13280.919922 112.07576 4326.240234 117.069946 7767.899902 119.085709 41605.898438 121.101433 43376.308594 123.09182 36859.589844 123.116837 10285.860352 125.096092 5605.339844 129.069916 3782.550049 129.093292 2404.449951 129.102112 15504.040039 131.085922 19942.369141 133.101227 52567.488281 135.107391 4081.909912 135.116821 47369.609375 135.725327 2540.949951 137.096115 8233.669922 142.086533 3032.169922 142.414062 2653.139893 143.085281 7114.410156 145.101242 37316.75 147.080902 2812.01001 147.116943 50417.539062 149.096207 8014.859863 149.132416 38223.429688 151.111603 8950.620117 155.08548 2915.040039 156.065414 8036.189941 157.086349 8548.160156 157.100769 14332.679688 158.081024 56294.480469 159.10495 4367.640137 159.116913 43947.589844 160.096893 4668.299805 161.096878 5902.470215 161.13237 54631.53125 163.111404 19267.419922 163.147751 15610.049805 166.122452 4167.790039 169.101105 10152.849609 171.116882 15028.509766 172.097061 5742.279785 173.132721 20956.0 175.096786 70974.953125 175.112106 12653.019531 175.148117 55532.058594 177.12735 30819.25 177.164124 5630.240234 178.923264 2597.399902 183.116394 7755.390137 185.132538 28084.519531 186.1129 5590.870117 187.11171 2760.949951 187.148499 24337.529297 189.127106 11332.139648 189.163651 32821.46875 191.143158 7313.350098 197.132126 9583.839844 198.112289 3208.860107 199.148148 17801.419922 201.163589 136018.265625 203.143204 8581.259766 203.179535 13863.230469 205.158859 3806.459961 211.148117 19213.240234 212.128174 13487.719727 213.163437 18649.980469 215.145279 3907.709961 215.179123 77447.320312 215.341705 2562.959961 217.158478 8978.339844 217.195587 7143.240234 224.127319 5709.359863 225.163361 9864.410156 226.143433 7849.339844 227.17926 15510.099609 229.158401 18542.240234 229.193604 14481.889648 231.173798 7009.359863 236.127472 2628.439941 238.143311 19377.699219 239.179428 15783.639648 240.157867 3576.070068 241.194778 6643.410156 243.174133 9612.830078 243.20961 12675.830078 250.143204 5979.97998 251.179581 4311.870117 252.159454 19158.269531 253.193954 3683.379883 254.20253 3960.169922 257.189301 11552.929688 264.158844 7815.669922 265.195038 5398.459961 266.174988 9365.849609 278.174438 8869.780273 279.212952 3061.300049 280.189178 4686.439941 281.225342 3116.22998 292.190552 9188.469727 295.243011 5180.169922 297.257782 9164.219727 304.190033 12851.230469 306.205933 4885.870117 308.221558 2855.639893 309.327454 3212.639893 311.238953 4644.709961 311.27182 4028.449951 318.206055 3876.080078 321.257263 74956.0625 323.218964 26703.029297 332.221466 12821.679688 337.251678 3149.600098 339.267944 134350.6875 358.894806 2663.48999 396.288696 14815.519531 414.299896 614706.1875 588.392883 3264.75 END IONS BEGIN IONS TITLE=CCMSLIB00016291435 PEPMASS=623.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Suberic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C34H55NO8/c1-21(10-13-28(37)35-20-30(40)41)24-11-12-25-32-26(15-17-34(24,25)3)33(2)16-14-23(36)18-22(33)19-27(32)43-31(42)9-7-5-4-6-8-29(38)39/h21-27,32,36H,4-20H2,1-3H3,(H,35,37)(H,38,39)(H,40,41)/t21-,22+,23-,24-,25+,26+,27-,32+,33+,34-/m1/s1 INCHIAUX=VFYTXXSOZQAXMP-CAWVGABZSA-N PUBMED=GCDCA_BA.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291435 SCANS=10139 53.61948 1791.939941 55.055031 5314.200195 67.05484 8439.799805 69.07061 4522.790039 69.898666 2257.889893 76.03997 44647.371094 76.455276 2098.52002 79.054802 8366.030273 81.070503 27858.509766 83.086067 18389.839844 84.081223 6916.5 85.065224 8793.129883 86.096748 5649.959961 90.835732 2423.159912 91.054703 9656.44043 92.549767 18497.960938 93.07045 21622.390625 95.086037 32010.009766 105.070267 29459.269531 107.085876 41323.691406 109.101501 34775.25 111.081253 13280.919922 112.07576 4326.240234 117.069946 7767.899902 119.085709 41605.898438 121.101433 43376.308594 123.09182 36859.589844 123.116837 10285.860352 125.096092 5605.339844 129.069916 3782.550049 129.093292 2404.449951 129.102112 15504.040039 131.085922 19942.369141 133.101227 52567.488281 135.107391 4081.909912 135.116821 47369.609375 135.725327 2540.949951 137.096115 8233.669922 142.086533 3032.169922 142.414062 2653.139893 143.085281 7114.410156 145.101242 37316.75 147.080902 2812.01001 147.116943 50417.539062 149.096207 8014.859863 149.132416 38223.429688 151.111603 8950.620117 155.08548 2915.040039 156.065414 8036.189941 157.086349 8548.160156 157.100769 14332.679688 158.081024 56294.480469 159.10495 4367.640137 159.116913 43947.589844 160.096893 4668.299805 161.096878 5902.470215 161.13237 54631.53125 163.111404 19267.419922 163.147751 15610.049805 166.122452 4167.790039 169.101105 10152.849609 171.116882 15028.509766 172.097061 5742.279785 173.132721 20956.0 175.096786 70974.953125 175.112106 12653.019531 175.148117 55532.058594 177.12735 30819.25 177.164124 5630.240234 178.923264 2597.399902 183.116394 7755.390137 185.132538 28084.519531 186.1129 5590.870117 187.11171 2760.949951 187.148499 24337.529297 189.127106 11332.139648 189.163651 32821.46875 191.143158 7313.350098 197.132126 9583.839844 198.112289 3208.860107 199.148148 17801.419922 201.163589 136018.265625 203.143204 8581.259766 203.179535 13863.230469 205.158859 3806.459961 211.148117 19213.240234 212.128174 13487.719727 213.163437 18649.980469 215.145279 3907.709961 215.179123 77447.320312 215.341705 2562.959961 217.158478 8978.339844 217.195587 7143.240234 224.127319 5709.359863 225.163361 9864.410156 226.143433 7849.339844 227.17926 15510.099609 229.158401 18542.240234 229.193604 14481.889648 231.173798 7009.359863 236.127472 2628.439941 238.143311 19377.699219 239.179428 15783.639648 240.157867 3576.070068 241.194778 6643.410156 243.174133 9612.830078 243.20961 12675.830078 250.143204 5979.97998 251.179581 4311.870117 252.159454 19158.269531 253.193954 3683.379883 254.20253 3960.169922 257.189301 11552.929688 264.158844 7815.669922 265.195038 5398.459961 266.174988 9365.849609 278.174438 8869.780273 279.212952 3061.300049 280.189178 4686.439941 281.225342 3116.22998 292.190552 9188.469727 295.243011 5180.169922 297.257782 9164.219727 304.190033 12851.230469 306.205933 4885.870117 308.221558 2855.639893 309.327454 3212.639893 311.238953 4644.709961 311.27182 4028.449951 318.206055 3876.080078 321.257263 74956.0625 323.218964 26703.029297 332.221466 12821.679688 337.251678 3149.600098 339.267944 134350.6875 358.894806 2663.48999 396.288696 14815.519531 414.299896 614706.1875 588.392883 3264.75 END IONS BEGIN IONS TITLE=CCMSLIB00016291437 PEPMASS=679.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Dodecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H63NO8/c1-25(14-17-32(41)39-24-34(44)45)28-15-16-29-36-30(19-21-38(28,29)3)37(2)20-18-27(40)22-26(37)23-31(36)47-35(46)13-11-9-7-5-4-6-8-10-12-33(42)43/h25-31,36,40H,4-24H2,1-3H3,(H,39,41)(H,42,43)(H,44,45)/t25-,26+,27-,28-,29+,30+,31-,36+,37+,38-/m1/s1 INCHIAUX=CIPDALLBJURSFI-UWGXGDAKSA-N PUBMED=GCDCA_BA.mzML:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291437 SCANS=10140 55.055 22165.429688 61.35722 5169.560059 67.055206 35897.320312 69.070419 28803.050781 71.038269 6355.689941 76.040047 233409.671875 79.05484 37828.128906 81.066177 9138.820312 81.070557 134601.5 83.086182 46722.050781 85.065399 46804.878906 91.05468 41437.378906 92.549713 31413.259766 93.065033 11540.889648 93.070473 124675.210938 95.049431 13156.959961 95.080467 9849.44043 95.086037 157389.0 97.065399 11299.959961 97.101509 18438.279297 103.573273 10258.549805 105.070213 128660.78125 107.079102 11730.200195 107.085953 197148.3125 109.06501 18163.830078 109.101532 134544.390625 111.080551 19016.419922 111.1175 7400.25 112.075783 23436.289062 114.05545 9328.990234 117.069931 20289.970703 119.08577 184898.453125 119.092644 3682.409912 119.094269 6955.740234 121.10141 192219.53125 121.110199 9146.30957 123.080544 14912.719727 123.091766 13451.330078 123.116898 46308.898438 125.096191 24407.130859 129.069992 12862.05957 131.085785 78793.351562 133.091278 13061.540039 133.101257 240290.28125 135.081116 12087.660156 135.116867 207066.1875 137.095749 40797.171875 138.091446 12852.110352 141.070114 6896.310059 143.085541 45890.261719 145.101196 199673.203125 147.116867 260718.40625 149.09584 29292.050781 149.132599 224803.921875 151.111649 35412.710938 152.106613 13732.089844 155.085358 25746.660156 156.065247 22752.310547 157.101135 70561.40625 158.081161 305247.625 158.094406 13877.25 159.103424 10174.459961 159.116776 233914.171875 161.09613 19046.650391 161.13237 237788.21875 163.111633 112014.210938 163.148163 75986.203125 165.127914 13226.209961 166.122467 11335.089844 167.143143 23353.349609 169.100922 42475.230469 171.116959 51372.539062 172.096848 28422.380859 173.132431 92966.28125 175.112015 61966.25 175.148026 249587.828125 177.127136 144820.890625 177.162537 17545.630859 183.116394 28525.279297 184.097488 15810.339844 185.132401 128324.617188 186.113159 12514.870117 187.112274 13541.639648 187.14798 101386.789062 189.128052 58293.320312 189.163574 152207.625 189.17897 11951.740234 191.143448 44600.5 197.133301 36112.511719 198.112732 22272.970703 199.148117 106508.0625 200.127426 8362.389648 201.163696 690999.0625 203.142853 43841.199219 203.179565 67363.296875 205.159607 10573.299805 210.112961 17042.269531 211.148239 118543.703125 212.128387 61151.449219 213.146698 9890.530273 213.163986 91804.359375 215.144333 18664.419922 215.179276 348524.75 217.158478 52877.898438 217.195068 28136.75 224.128922 37619.410156 225.162979 52662.859375 226.143646 40120.609375 227.179337 65551.273438 229.158752 82670.453125 229.193665 64390.878906 231.157974 265113.65625 238.143188 104271.53125 239.179657 65084.441406 240.159164 22702.869141 241.19458 42335.160156 243.174316 44633.210938 243.210373 57525.101562 245.190155 10640.679688 250.143158 34395.371094 251.180222 18104.199219 252.159485 83468.789062 253.194366 8267.570312 253.343826 7730.5 254.203873 20829.560547 255.210129 9701.740234 257.189606 74403.421875 264.159821 51570.640625 265.194611 27624.509766 266.174377 29920.070312 267.211945 7938.549805 278.174683 36264.839844 279.209564 10623.080078 280.191162 16228.5 283.204773 22269.439453 292.189972 49060.238281 293.226837 9207.469727 294.206848 11164.910156 295.243256 19469.279297 297.224945 12663.660156 297.255554 35464.03125 304.191132 38047.429688 306.206146 33457.210938 311.235382 11260.049805 311.273132 17943.400391 314.211426 7089.629883 318.206451 26390.640625 320.220612 9092.490234 321.257538 349663.15625 321.295624 13663.879883 332.221313 58791.320312 339.268036 631276.25 368.295959 10768.589844 396.290009 88550.046875 414.186188 14324.709961 414.30011 2510594.75 415.303436 13686.120117 432.310669 8822.950195 551.334106 6998.009766 679.434387 19026.199219 683.561279 10012.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016291440 PEPMASS=679.49 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Dodecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C38H63NO8/c1-25(14-17-32(41)39-24-34(44)45)28-15-16-29-36-30(19-21-38(28,29)3)37(2)20-18-27(22-26(37)23-31(36)40)47-35(46)13-11-9-7-5-4-6-8-10-12-33(42)43/h25-31,36,40H,4-24H2,1-3H3,(H,39,41)(H,42,43)(H,44,45)/t25-,26+,27-,28-,29+,30+,31-,36+,37+,38-/m1/s1 INCHIAUX=OUSJFWBMEOMKAQ-UWGXGDAKSA-N PUBMED=GCDCA_BA.mzML:scan:3023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291440 SCANS=10141 55.055 22165.429688 61.35722 5169.560059 67.055206 35897.320312 69.070419 28803.050781 71.038269 6355.689941 76.040047 233409.671875 79.05484 37828.128906 81.066177 9138.820312 81.070557 134601.5 83.086182 46722.050781 85.065399 46804.878906 91.05468 41437.378906 92.549713 31413.259766 93.065033 11540.889648 93.070473 124675.210938 95.049431 13156.959961 95.080467 9849.44043 95.086037 157389.0 97.065399 11299.959961 97.101509 18438.279297 103.573273 10258.549805 105.070213 128660.78125 107.079102 11730.200195 107.085953 197148.3125 109.06501 18163.830078 109.101532 134544.390625 111.080551 19016.419922 111.1175 7400.25 112.075783 23436.289062 114.05545 9328.990234 117.069931 20289.970703 119.08577 184898.453125 119.092644 3682.409912 119.094269 6955.740234 121.10141 192219.53125 121.110199 9146.30957 123.080544 14912.719727 123.091766 13451.330078 123.116898 46308.898438 125.096191 24407.130859 129.069992 12862.05957 131.085785 78793.351562 133.091278 13061.540039 133.101257 240290.28125 135.081116 12087.660156 135.116867 207066.1875 137.095749 40797.171875 138.091446 12852.110352 141.070114 6896.310059 143.085541 45890.261719 145.101196 199673.203125 147.116867 260718.40625 149.09584 29292.050781 149.132599 224803.921875 151.111649 35412.710938 152.106613 13732.089844 155.085358 25746.660156 156.065247 22752.310547 157.101135 70561.40625 158.081161 305247.625 158.094406 13877.25 159.103424 10174.459961 159.116776 233914.171875 161.09613 19046.650391 161.13237 237788.21875 163.111633 112014.210938 163.148163 75986.203125 165.127914 13226.209961 166.122467 11335.089844 167.143143 23353.349609 169.100922 42475.230469 171.116959 51372.539062 172.096848 28422.380859 173.132431 92966.28125 175.112015 61966.25 175.148026 249587.828125 177.127136 144820.890625 177.162537 17545.630859 183.116394 28525.279297 184.097488 15810.339844 185.132401 128324.617188 186.113159 12514.870117 187.112274 13541.639648 187.14798 101386.789062 189.128052 58293.320312 189.163574 152207.625 189.17897 11951.740234 191.143448 44600.5 197.133301 36112.511719 198.112732 22272.970703 199.148117 106508.0625 200.127426 8362.389648 201.163696 690999.0625 203.142853 43841.199219 203.179565 67363.296875 205.159607 10573.299805 210.112961 17042.269531 211.148239 118543.703125 212.128387 61151.449219 213.146698 9890.530273 213.163986 91804.359375 215.144333 18664.419922 215.179276 348524.75 217.158478 52877.898438 217.195068 28136.75 224.128922 37619.410156 225.162979 52662.859375 226.143646 40120.609375 227.179337 65551.273438 229.158752 82670.453125 229.193665 64390.878906 231.157974 265113.65625 238.143188 104271.53125 239.179657 65084.441406 240.159164 22702.869141 241.19458 42335.160156 243.174316 44633.210938 243.210373 57525.101562 245.190155 10640.679688 250.143158 34395.371094 251.180222 18104.199219 252.159485 83468.789062 253.194366 8267.570312 253.343826 7730.5 254.203873 20829.560547 255.210129 9701.740234 257.189606 74403.421875 264.159821 51570.640625 265.194611 27624.509766 266.174377 29920.070312 267.211945 7938.549805 278.174683 36264.839844 279.209564 10623.080078 280.191162 16228.5 283.204773 22269.439453 292.189972 49060.238281 293.226837 9207.469727 294.206848 11164.910156 295.243256 19469.279297 297.224945 12663.660156 297.255554 35464.03125 304.191132 38047.429688 306.206146 33457.210938 311.235382 11260.049805 311.273132 17943.400391 314.211426 7089.629883 318.206451 26390.640625 320.220612 9092.490234 321.257538 349663.15625 321.295624 13663.879883 332.221313 58791.320312 339.268036 631276.25 368.295959 10768.589844 396.290009 88550.046875 414.186188 14324.709961 414.30011 2510594.75 415.303436 13686.120117 432.310669 8822.950195 551.334106 6998.009766 679.434387 19026.199219 683.561279 10012.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016291442 PEPMASS=796.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Eicosanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO8/c1-33(22-25-40(49)47-32-42(52)53)36-23-24-37-44-38(27-29-46(36,37)3)45(2)28-26-35(30-34(45)31-39(44)48)55-43(54)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-41(50)51/h33-39,44,48H,4-32H2,1-3H3,(H,47,49)(H,50,51)(H,52,53)/t33-,34+,35-,36-,37+,38+,39-,44+,45+,46-/m1/s1 INCHIAUX=NAECTWFSERBUJE-HTIGRDNVSA-N PUBMED=GCDCA_BA.mzML:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291442 SCANS=10142 50.476711 5280.830078 53.635109 2163.679932 55.447811 2220.98999 59.049789 2309.620117 64.59771 2787.050049 73.340187 2393.100098 76.767647 2425.110107 78.495552 2574.879883 82.185799 2395.26001 86.786591 2728.919922 87.723557 2287.149902 88.50753 3759.840088 92.550613 7057.959961 98.021629 5761.689941 147.849655 3190.949951 156.014191 2468.399902 173.57193 2504.070068 212.075867 2651.889893 293.706024 3224.189941 361.487976 2490.149902 365.266235 19543.359375 378.280914 3378.75 410.090485 2669.570068 436.280914 11292.929688 454.292664 86883.40625 524.007935 2539.850098 539.317444 2379.649902 569.39563 2776.459961 712.952087 3266.76001 796.56897 74910.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016291444 PEPMASS=791.615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Eicosanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO8/c1-33(22-25-40(49)47-32-42(52)53)36-23-24-37-44-38(27-29-46(36,37)3)45(2)28-26-35(30-34(45)31-39(44)48)55-43(54)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-41(50)51/h33-39,44,48H,4-32H2,1-3H3,(H,47,49)(H,50,51)(H,52,53)/t33-,34+,35-,36-,37+,38+,39-,44+,45+,46-/m1/s1 INCHIAUX=NAECTWFSERBUJE-HTIGRDNVSA-N PUBMED=GCDCA_BA.mzML:scan:3231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291444 SCANS=10143 60.474751 2336.620117 63.55743 2016.709961 63.64703 2615.780029 69.380051 2028.01001 69.701279 2062.72998 70.593269 2302.879883 76.040077 23160.050781 81.070473 13002.860352 85.065323 2625.169922 92.551353 24746.630859 93.070297 11107.459961 95.086029 19510.189453 95.932533 2339.709961 97.101807 2893.080078 101.567459 2783.48999 105.07003 11033.849609 107.085907 14431.870117 109.101753 17846.839844 116.515388 2239.719971 117.070007 2578.25 119.085876 22359.240234 121.101227 20544.650391 123.117371 3575.449951 128.330032 2258.090088 131.085724 9049.870117 133.101349 24379.140625 135.11676 18189.289062 137.096176 4319.790039 143.085434 3116.350098 145.101288 17602.240234 147.116531 24733.859375 149.096481 4480.419922 149.132629 19571.710938 151.110306 2911.310059 157.101242 7818.819824 158.081192 24639.880859 159.11673 24416.330078 161.132538 24551.0 163.111679 8080.319824 163.148056 8360.389648 169.101639 3429.080078 171.115982 4002.379883 173.132202 6577.02002 175.111313 4303.560059 175.14772 20812.410156 177.127319 15108.080078 183.117126 4204.370117 185.132324 8690.19043 187.148453 9322.129883 189.12764 6050.060059 189.163986 10419.360352 191.143524 3975.899902 199.14827 10952.839844 201.163757 51287.378906 203.14241 3680.550049 203.179565 3698.790039 211.148209 9946.05957 212.128265 3799.530029 213.163696 9159.740234 215.179581 32840.609375 217.158005 4271.47998 224.128006 3194.360107 225.163651 9042.900391 226.142532 4753.560059 227.179703 4518.220215 229.157547 8085.819824 229.195419 6362.419922 231.173553 4084.969971 238.143723 8897.929688 239.179749 6526.779785 241.194199 2719.540039 243.17395 4939.919922 243.211136 6066.669922 250.144455 3618.870117 252.158691 6543.77002 253.194397 4401.759766 255.206665 3438.620117 257.189606 4915.959961 261.449432 2619.590088 264.159607 5338.930176 278.175018 4901.850098 292.190399 3034.929932 292.729126 2870.560059 297.257538 5213.220215 304.190674 3979.679932 306.205811 4830.930176 318.20282 3128.919922 321.257233 32762.890625 332.223022 5213.700195 336.501434 2803.219971 339.267944 51832.160156 343.285095 12104.150391 349.113495 2648.26001 388.045197 3070.22998 396.288269 6622.149902 414.300049 179226.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016291446 PEPMASS=670.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H61NO8/c1-24(13-16-31(40)38-23-33(43)44)27-14-15-28-35-29(18-20-37(27,28)3)36(2)19-17-26(39)21-25(36)22-30(35)46-34(45)12-10-8-6-4-5-7-9-11-32(41)42/h24-30,35,39H,4-23H2,1-3H3,(H,38,40)(H,41,42)(H,43,44)/t24-,25+,26-,27-,28+,29+,30-,35+,36+,37-/m1/s1 INCHIAUX=HCSMIJWKMKRTLM-YXJISTKMSA-N PUBMED=GCDCA_BA.mzML:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291446 SCANS=10144 50.476528 45963.671875 50.47831 4132.529785 51.586189 3286.719971 56.857231 3031.030029 62.342861 3608.209961 74.491676 76823.710938 84.081253 4564.080078 86.096542 16221.240234 92.549156 8043.830078 92.554268 6254.109863 93.070297 4012.51001 98.021751 52210.148438 103.848846 3541.139893 105.070374 4436.939941 112.603607 3528.399902 123.091164 17874.619141 129.102432 67309.273438 130.064636 6447.009766 130.105331 8269.990234 136.670502 3982.580078 146.059586 13245.490234 147.063263 4802.470215 148.910004 3550.389893 154.121964 3764.870117 167.603592 5955.899902 171.116974 4289.180176 171.99527 4132.540039 177.717117 4225.390137 190.242249 3977.040039 239.125153 290318.6875 239.160934 4938.649902 378.276062 15611.769531 379.260162 31045.089844 403.876038 6565.509766 436.281952 79530.609375 454.292603 829972.0 595.393921 13567.320312 599.522949 6024.930176 638.980896 4610.720215 652.417542 10916.040039 670.428589 1267653.25 END IONS BEGIN IONS TITLE=CCMSLIB00016291448 PEPMASS=665.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Undecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C37H61NO8/c1-24(13-16-31(40)38-23-33(43)44)27-14-15-28-35-29(18-20-37(27,28)3)36(2)19-17-26(39)21-25(36)22-30(35)46-34(45)12-10-8-6-4-5-7-9-11-32(41)42/h24-30,35,39H,4-23H2,1-3H3,(H,38,40)(H,41,42)(H,43,44)/t24-,25+,26-,27-,28+,29+,30-,35+,36+,37-/m1/s1 INCHIAUX=HCSMIJWKMKRTLM-YXJISTKMSA-N PUBMED=GCDCA_BA.mzML:scan:2999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291448 SCANS=10145 55.018559 3626.149902 55.052719 2741.429932 55.055168 19514.320312 57.070671 3924.850098 63.981911 2706.149902 65.729973 2883.330078 66.577637 2659.330078 67.055077 33481.699219 69.070717 29915.099609 76.035652 5487.089844 76.040062 179787.671875 79.054893 37889.429688 81.070557 108979.148438 81.075417 5470.669922 83.049782 5570.97998 83.086197 42088.648438 84.081299 5207.439941 85.065536 32532.619141 86.097023 5643.689941 91.054764 41733.230469 92.549271 12658.429688 92.555557 4584.720215 93.064438 3088.929932 93.070488 102123.640625 94.853607 2783.219971 95.049767 7297.069824 95.086113 137915.578125 95.092194 6729.939941 97.065071 12379.259766 97.101601 10266.05957 98.060707 3298.310059 98.716438 2953.070068 103.573143 3071.050049 104.455849 3091.02002 105.063217 4240.259766 105.07032 109227.976562 107.08593 172107.296875 107.092453 4163.040039 109.06498 9655.929688 109.094261 6229.490234 109.101562 118161.109375 110.060753 3495.219971 111.080673 14940.679688 111.117012 8228.740234 112.075989 14060.490234 114.054817 5035.950195 115.086487 3407.350098 117.07032 23284.779297 119.085808 165590.046875 119.094452 6152.689941 121.101471 175608.21875 121.108513 2933.639893 121.110283 6902.089844 123.080742 14816.509766 123.091728 39921.640625 123.116989 37687.148438 125.096481 23030.640625 129.069962 10803.389648 129.102524 10564.360352 131.085693 77858.148438 133.064728 4038.540039 133.101288 198514.296875 135.081039 5773.870117 135.116898 198766.546875 135.127426 5309.419922 137.096375 31732.009766 137.131882 3421.860107 138.091476 8358.349609 141.069656 7024.009766 142.077988 4483.209961 143.085831 39289.691406 145.101257 146225.796875 145.110596 3052.530029 145.112915 5563.990234 147.079498 3900.719971 147.116852 196376.65625 149.096207 26767.810547 149.132538 141614.3125 151.111664 28661.429688 152.107208 4755.049805 153.127335 43626.410156 155.085556 17946.039062 156.06575 23253.689453 157.101166 54989.929688 158.081177 249027.796875 159.103088 4728.629883 159.116867 179474.609375 161.09613 13155.700195 161.118881 6911.120117 161.132462 211403.046875 161.14238 4886.22998 163.09787 4365.830078 163.11171 94293.492188 163.147995 65747.09375 165.127731 7723.509766 166.122513 8152.859863 169.101242 25130.349609 171.116669 47219.679688 172.097 22351.470703 173.096039 9727.759766 173.132416 87504.351562 175.112167 48926.101562 175.148132 191767.796875 177.11557 2437.26001 177.127457 99553.382812 177.163467 13811.629883 180.138702 4432.779785 181.122055 6019.549805 183.117035 35827.410156 184.097 11983.540039 185.132523 86128.492188 185.146912 2931.449951 186.112747 8768.769531 186.140167 5505.200195 187.112244 7198.569824 187.148163 83347.320312 189.127609 58308.648438 189.163635 106471.078125 191.143158 36854.121094 195.116913 5356.759766 196.125412 8465.169922 197.132416 30802.609375 198.112869 16230.549805 199.132401 17561.230469 199.148315 75282.09375 200.127884 10356.339844 200.155548 3647.290039 201.132645 6499.47998 201.163757 517453.21875 203.14328 36901.550781 203.179428 49769.519531 205.158768 11408.959961 209.13237 6813.970215 210.11235 10139.860352 211.128052 5219.410156 211.148132 91639.859375 212.128006 44436.941406 213.163574 66040.242188 214.143066 4773.419922 215.143478 16270.030273 215.179413 286738.0 215.209839 4604.27002 217.126801 3169.47998 217.142685 216610.90625 217.158737 23491.060547 217.192108 16150.910156 219.174255 5403.490234 223.149048 4091.27002 224.128708 27924.359375 225.163864 40951.371094 226.143814 32077.369141 227.179367 44756.601562 229.158859 67299.257812 229.194626 40624.449219 231.174179 31699.880859 236.127106 6180.310059 237.162994 6116.830078 238.143585 83831.578125 238.166885 4902.47998 239.179459 52662.351562 240.159241 16145.209961 241.194916 27035.380859 243.174393 38000.839844 243.210785 49215.210938 245.190674 9487.320312 250.143356 20348.359375 251.17923 10026.490234 252.159607 53266.179688 253.194672 14742.589844 254.17688 4813.640137 254.202805 11395.959961 255.21019 11763.379883 257.165588 4346.759766 257.189972 45481.769531 264.132996 5167.560059 264.158875 31355.789062 265.195618 26123.890625 266.174774 26462.160156 267.210541 5206.089844 271.205719 4778.709961 278.17511 26468.619141 279.210938 10150.259766 280.19101 9358.129883 281.226318 4430.740234 283.205475 6582.540039 292.190125 34543.28125 294.205475 4318.720215 295.241302 11615.740234 297.222992 7558.990234 297.257507 30449.369141 304.190308 38879.679688 306.206055 23618.199219 308.223389 4329.220215 311.238159 5554.939941 311.272827 9640.719727 318.206177 23632.880859 321.25766 245970.28125 332.2211 44735.191406 339.268158 435845.90625 368.295746 7913.279785 396.2901 60762.578125 414.186676 11628.160156 414.300232 1755962.25 415.304138 5487.680176 432.312103 4733.490234 467.370483 3635.580078 612.424744 5520.569824 665.468872 14729.929688 685.056274 3542.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016291450 PEPMASS=735.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Hexadecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C42H71NO8/c1-29(18-21-36(45)43-28-38(48)49)32-19-20-33-40-34(23-25-42(32,33)3)41(2)24-22-31(44)26-30(41)27-35(40)51-39(50)17-15-13-11-9-7-5-4-6-8-10-12-14-16-37(46)47/h29-35,40,44H,4-28H2,1-3H3,(H,43,45)(H,46,47)(H,48,49)/t29-,30+,31-,32-,33+,34+,35-,40+,41+,42-/m1/s1 INCHIAUX=RHUZGXZZNVMCMQ-VJKRGIIVSA-N PUBMED=GCDCA_BA.mzML:scan:3106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291450 SCANS=10146 50.304821 1851.560059 51.33651 1747.689941 54.44059 1927.420044 55.05505 2658.850098 55.199558 2548.050049 56.907822 2395.580078 57.705059 2105.26001 62.60619 2340.52002 64.479912 2192.090088 67.078377 2048.570068 71.285088 2090.919922 73.414146 2343.48999 76.036377 2556.72998 76.040092 24295.910156 77.743782 2245.26001 79.054672 2307.22998 80.71637 2710.939941 81.070587 15400.580078 83.086037 4751.839844 85.065407 3034.649902 91.054764 2430.129883 92.547897 4908.97998 92.5541 12599.25 93.070534 13222.959961 95.085983 14352.849609 105.070267 12628.05957 107.085861 16100.480469 107.161613 2513.030029 109.101463 12644.099609 112.075668 3128.97998 119.085747 21300.029297 121.101601 16789.779297 121.625412 2430.27002 123.092293 14554.160156 123.116943 3694.25 131.085342 11037.120117 133.101181 22849.859375 135.116852 20499.880859 137.095276 4005.100098 143.085617 4287.959961 145.101273 13112.389648 147.116867 24854.320312 149.096848 3626.72998 149.132584 24459.759766 156.064636 3366.719971 157.100983 3894.26001 158.081161 34926.929688 158.791 2315.090088 159.116974 17214.080078 161.132446 26723.349609 163.111755 12214.030273 163.148148 7820.609863 171.116272 5663.629883 172.097519 3052.449951 173.132217 7618.169922 175.111664 5229.850098 175.148117 25710.839844 177.12738 20079.269531 177.162384 3423.850098 185.132523 9957.049805 187.147552 8195.790039 189.127457 7370.580078 189.163742 13426.790039 191.142929 4692.589844 197.132431 4528.27002 198.112183 3336.820068 199.147903 9759.339844 201.163757 56021.601562 203.142914 4550.339844 203.179245 6380.47998 211.148224 12970.410156 212.128143 4649.52002 213.163055 7468.02002 215.179214 34368.359375 217.158081 5471.709961 217.19516 3437.360107 225.163879 5921.120117 227.179138 8553.929688 229.158371 8692.780273 229.194916 7370.569824 237.16655 2558.629883 238.143311 13071.459961 239.179001 8507.910156 243.173538 4397.700195 243.210251 6992.02002 250.143585 4262.330078 252.158829 8036.740234 257.188202 5321.149902 264.160156 4880.609863 265.195648 3035.879883 266.17627 2733.600098 278.174622 5014.419922 280.189392 3175.100098 287.221619 23876.130859 292.191162 5206.600098 297.258698 4232.169922 304.189819 4020.600098 311.270416 3276.179932 318.205017 4120.22998 321.257904 31232.570312 332.222595 6017.089844 336.180634 3136.209961 339.268433 68871.898438 349.775238 2481.909912 396.290009 7067.77002 414.300171 254971.5625 414.344971 3075.52002 414.359253 2923.070068 643.926697 2828.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016291452 PEPMASS=567.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-7-24(33)31-16-26(36)37)20-5-6-21-28-22(11-13-30(20,21)3)29(2)12-10-19(14-18(29)15-23(28)32)39-27(38)9-8-25(34)35/h17-23,28,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23-,28+,29+,30-/m1/s1 INCHIAUX=YZOBPICQNGVZEU-PYPZDHKJSA-N PUBMED=GCDCA_BA.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291452 SCANS=10147 55.055141 3031.610107 64.608459 2307.909912 65.433113 1849.540039 67.054863 6595.569824 69.070618 3795.590088 76.04007 52213.589844 79.054787 4027.439941 81.070549 21821.400391 83.085953 6388.459961 84.0812 2979.090088 85.065453 13416.240234 86.096916 3565.72998 91.054787 9010.679688 92.549248 16735.859375 92.555557 5155.629883 93.070473 19301.550781 95.086021 29025.130859 101.023804 26336.779297 105.070259 25040.949219 107.085876 40421.011719 109.101646 22518.589844 112.075607 3449.600098 117.069138 2363.530029 119.034233 10716.509766 119.085876 34115.730469 121.101517 35180.601562 123.083031 3203.899902 123.091949 21021.140625 123.116966 8465.889648 124.095398 2984.389893 125.096359 5439.589844 129.069794 2962.340088 129.10231 9975.629883 131.085922 14848.330078 133.101257 43133.988281 135.107239 3901.209961 135.116821 33802.53125 137.095932 6881.049805 138.090958 3234.02002 139.112579 2456.669922 143.08548 8440.620117 144.304993 2298.379883 145.101181 35627.820312 147.116776 49752.121094 149.096542 6221.069824 149.132446 37237.011719 151.111603 11333.200195 155.085373 2846.209961 156.065628 7523.02002 157.10141 10162.620117 158.081177 61320.898438 159.10466 4177.450195 159.116928 44505.410156 161.095978 4619.509766 161.132492 49186.671875 163.111526 23202.519531 163.148178 18253.869141 165.126755 3820.77002 165.695007 2205.0 169.101257 6984.060059 171.11705 11274.389648 172.097443 5000.089844 173.132599 19167.109375 175.112549 13200.740234 175.148148 58771.71875 177.127243 31043.359375 177.163223 4818.009766 178.6828 2288.76001 183.116913 6699.660156 184.097717 2617.100098 185.13237 20908.300781 187.112167 3876.040039 187.148117 22574.599609 189.127304 14021.169922 189.163666 33394.640625 191.143082 9311.080078 197.132446 7849.950195 198.112793 4193.459961 199.148148 18190.679688 201.133835 2435.879883 201.163773 109717.851562 203.143158 5175.0 203.179352 12250.839844 211.147812 22908.699219 212.128555 11035.179688 213.163452 23719.939453 215.144165 3499.179932 215.179245 69001.226562 215.199829 4041.560059 217.158264 7653.649902 217.195084 4553.339844 224.128296 4709.430176 225.163208 11998.759766 226.143738 6819.459961 227.179794 14533.019531 229.158768 16091.139648 229.194595 13040.900391 231.174133 9246.459961 238.142975 18854.429688 239.178848 17915.689453 240.157211 5253.879883 241.194626 7380.680176 243.174332 12168.389648 243.210434 10559.05957 250.143768 6993.399902 252.159378 22378.029297 254.203537 5637.080078 257.19043 13389.849609 257.22876 2697.159912 264.159729 8902.759766 265.195618 8582.530273 266.174805 9178.589844 278.17569 7157.859863 279.20929 4174.25 280.190033 3907.709961 292.190521 4715.859863 293.225677 2644.340088 295.242645 4073.409912 297.223114 2813.860107 297.257202 5277.959961 304.190369 7745.180176 306.206604 5385.970215 311.274353 4206.470215 318.20697 7256.839844 320.220886 5087.060059 321.257385 89276.546875 332.221497 15220.349609 339.268188 130084.90625 368.295319 3531.889893 396.288452 3753.199951 414.300171 690427.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016291455 PEPMASS=581.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H49NO8/c1-18(7-10-25(34)32-17-27(37)38)21-8-9-22-29-23(12-14-31(21,22)3)30(2)13-11-20(15-19(30)16-24(29)33)40-28(39)6-4-5-26(35)36/h18-24,29,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20-,21-,22+,23+,24-,29+,30+,31-/m1/s1 INCHIAUX=BRDQPOKNGUXORD-QTMIVJPMSA-N PUBMED=GCDCA_BA.mzML:scan:2873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291455 SCANS=10148 54.563278 4935.910156 55.054981 15610.320312 61.783249 4858.5 64.252792 5275.640137 67.055031 29556.539062 68.300789 6332.97998 69.070427 7777.209961 76.040062 206367.1875 79.055031 29417.5 81.070587 103221.5 83.086388 34948.660156 85.065361 41631.410156 86.096916 6022.009766 87.040321 6395.129883 87.044662 75289.296875 91.054893 29729.900391 92.54718 15100.269531 92.553497 39477.929688 93.070473 86876.117188 95.086113 110707.84375 97.101303 8977.830078 103.573219 9050.509766 105.070267 97270.429688 107.085922 147979.8125 109.065224 7848.680176 109.101646 100797.59375 111.081039 11338.080078 112.075867 12413.910156 115.03936 205100.421875 117.070091 22108.369141 119.077873 10330.75 119.085876 148118.375 121.093224 9544.150391 121.101418 129865.429688 123.081017 14750.419922 123.091652 28859.970703 123.116867 37926.089844 125.09597 19927.160156 129.070053 16471.810547 129.102188 11894.990234 131.085754 72894.5625 133.049713 83675.492188 133.101288 188301.921875 135.116837 145394.765625 137.095627 32524.720703 138.090744 6472.169922 143.085281 40334.929688 145.101212 121537.359375 147.116837 201157.203125 149.0961 22613.259766 149.132614 150714.96875 151.111725 27148.060547 155.085159 10072.540039 156.065445 25004.960938 157.101517 52003.988281 158.081161 231659.78125 159.116776 174994.453125 161.096115 9540.839844 161.118774 8731.910156 161.132355 206529.109375 163.111694 79378.0 163.148026 69414.59375 165.127838 12171.05957 166.122543 13302.950195 169.101578 30037.5 171.116867 50595.128906 172.096649 18891.369141 173.096375 9909.780273 173.132263 84271.953125 175.112076 43893.039062 175.148026 208374.03125 177.127274 130568.5 177.163528 9709.950195 183.117172 35756.03125 184.097198 15014.299805 185.13237 87272.859375 186.112595 14414.830078 187.112152 10241.349609 187.148071 86113.523438 189.12709 43716.109375 189.163498 110697.757812 191.143753 30143.509766 197.131927 29691.679688 198.112732 18532.169922 199.148315 71554.851562 200.126083 7423.350098 201.163727 454467.3125 203.143005 37648.371094 203.163345 7598.02002 203.179352 54802.488281 205.159531 10291.469727 209.131989 8537.339844 210.112717 15078.80957 211.148087 84550.601562 212.127213 31371.820312 213.163666 70297.070312 215.145782 12469.94043 215.179382 275130.09375 215.196106 4381.700195 217.158539 31554.720703 217.195023 25071.929688 224.128448 15596.019531 225.163635 43034.851562 226.143967 39421.539062 227.178101 48797.03125 229.159042 60554.480469 229.194748 53001.0 231.175537 31411.880859 238.143417 87327.953125 239.178986 62351.828125 240.158585 13315.650391 241.194229 28800.439453 243.173782 42154.929688 243.210678 44285.328125 245.190125 12784.089844 250.143509 29872.240234 251.179626 15456.610352 252.159561 58452.320312 253.19458 13147.120117 254.202347 13972.889648 255.210175 14486.419922 257.189758 44755.328125 264.158813 29366.990234 265.195312 23099.800781 266.175354 28694.070312 278.174622 30056.609375 279.209198 11620.719727 280.18866 11941.719727 292.190399 36422.789062 293.228302 7939.299805 297.257141 30025.599609 304.190338 30326.490234 306.205383 28369.5 311.237732 13361.719727 311.272888 13838.570312 318.206085 19409.669922 320.221405 13047.330078 321.257477 283694.25 332.22226 46095.660156 339.268066 461836.5 396.290314 20251.570312 414.185974 15494.599609 414.300201 2359456.25 432.309479 8904.700195 546.339661 11750.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016291457 PEPMASS=676.479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(23-27(38)24-32(37)41)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=UYOWHFQHKHYJHN-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291457 SCANS=10149 51.179939 3343.570068 53.867661 3412.560059 54.88588 3450.379883 55.055111 16906.859375 57.153648 3781.590088 57.699299 4045.159912 58.666531 3698.639893 66.318459 3557.98999 67.055107 25874.119141 67.057907 4327.330078 69.070709 9412.009766 71.086342 5803.209961 76.040108 135211.984375 79.055031 23715.669922 79.075882 3746.570068 81.070618 67952.578125 83.049713 6048.359863 83.086357 26017.039062 85.065376 34802.601562 87.04467 42657.441406 89.421242 3878.969971 91.05484 30443.550781 92.552101 41134.199219 93.065117 6028.549805 93.070488 67937.820312 93.28022 4397.890137 95.080383 7548.299805 95.086113 101523.09375 97.065193 7711.5 97.101547 11930.530273 105.070396 85213.476562 107.085999 121839.40625 109.101677 81834.617188 111.080772 8134.089844 112.075722 7777.990234 114.055511 5088.259766 117.070183 23285.009766 119.077744 8525.790039 119.085876 120743.5625 121.06501 4188.540039 121.101532 113825.851562 123.080856 10552.400391 123.091759 12940.259766 123.116707 29321.859375 125.096123 22186.039062 129.070053 7707.509766 129.101654 4848.459961 131.085693 53977.558594 133.101364 128234.320312 135.080719 10230.929688 135.116943 95620.796875 137.09613 16892.410156 138.091187 7177.680176 141.069839 5409.779785 142.078186 5354.879883 143.085571 23948.529297 145.101227 113524.492188 147.080551 10530.910156 147.116867 150962.375 148.342941 4023.719971 149.096344 15578.589844 149.132599 92427.75 151.111816 21887.189453 152.330933 4383.850098 155.085403 12251.759766 156.065109 20110.960938 157.101059 32240.779297 158.081207 171141.84375 159.116959 125136.320312 161.095963 11536.969727 161.132446 138381.875 163.111786 66291.203125 163.148117 68755.921875 166.123688 4785.759766 169.100555 26031.509766 171.116425 33809.980469 172.096848 12895.669922 173.095245 4917.870117 173.132568 68801.453125 175.112366 32223.429688 175.148132 137262.40625 177.12764 68776.070312 177.163589 9422.580078 181.159149 12346.089844 183.116898 18149.460938 184.096527 8419.349609 185.132675 64116.738281 187.148071 57297.621094 189.127914 41266.699219 189.143555 4641.109863 189.146973 5486.359863 189.163879 72935.328125 191.143524 21458.400391 195.114899 5445.0 197.132507 27793.859375 198.112274 10539.219727 199.148148 48995.210938 200.128281 7246.169922 201.126511 5983.040039 201.13504 4399.22998 201.163834 346915.71875 203.142868 26528.359375 203.17923 37666.019531 205.159317 9557.530273 209.132233 6546.089844 210.112717 8489.839844 211.148102 61889.339844 212.128098 35947.339844 213.163696 53489.769531 215.145004 9257.25 215.179321 197508.25 217.15831 25476.359375 217.194733 10365.599609 224.128571 17784.470703 225.163864 21585.550781 226.144028 20892.470703 227.180649 34311.980469 229.158859 34724.0 229.19487 38515.890625 231.174576 16373.0 237.164459 7210.100098 238.143539 52064.140625 239.179764 30708.490234 240.159149 11299.339844 241.194885 18757.130859 242.563324 4473.839844 243.174561 23318.490234 243.211166 34321.589844 245.151428 3551.409912 245.174072 121903.679688 250.144501 14967.530273 251.179993 10218.5 252.159256 41827.640625 253.194656 8978.290039 254.203003 13215.870117 255.210754 8908.450195 257.19046 33122.148438 257.217255 5986.029785 264.159729 23442.449219 265.195496 15004.650391 266.175018 17489.359375 278.175262 19866.669922 279.21109 10175.589844 280.189789 6256.47998 283.206421 6006.419922 292.190979 18171.289062 294.207764 6516.040039 295.241302 15099.089844 297.258179 13611.30957 304.191559 37055.839844 306.205994 14359.610352 311.274933 5054.02002 318.205536 19163.429688 320.221405 7115.72998 321.257446 182791.671875 332.220551 32012.429688 337.253906 4704.680176 339.26828 320392.84375 356.821686 5472.589844 368.295807 6683.290039 372.253021 6115.459961 396.289917 35730.019531 414.300354 867805.1875 415.301605 5715.560059 605.447815 10093.759766 636.783569 4688.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016291459 PEPMASS=698.461 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(23-27(38)24-32(37)41)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=UYOWHFQHKHYJHN-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291459 SCANS=10150 50.47649 22662.619141 50.47834 1886.930054 75.832108 1996.359985 77.606209 31809.710938 92.549606 3692.149902 92.554527 3714.22998 98.021843 25494.150391 100.036369 2555.719971 114.542809 2534.840088 123.091187 8008.939941 129.101959 6984.299805 207.065186 3444.209961 267.126892 3159.409912 267.156708 151184.84375 267.178619 1644.329956 278.882385 2267.530029 351.794983 2655.530029 358.870422 2584.639893 378.275543 8890.219727 379.260864 16622.599609 412.624939 2176.76001 425.218414 2356.300049 427.221344 2711.370117 436.282043 42960.941406 454.292542 399475.15625 455.295563 3137.090088 601.770264 2896.959961 623.426331 6233.540039 680.44696 4024.179932 698.459839 512945.40625 699.456787 5756.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016291461 PEPMASS=693.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tridecanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C39H65NO8/c1-26(15-18-33(42)40-25-35(45)46)29-16-17-30-37-31(20-22-39(29,30)3)38(2)21-19-28(23-27(38)24-32(37)41)48-36(47)14-12-10-8-6-4-5-7-9-11-13-34(43)44/h26-32,37,41H,4-25H2,1-3H3,(H,40,42)(H,43,44)(H,45,46)/t26-,27+,28-,29-,30+,31+,32-,37+,38+,39-/m1/s1 INCHIAUX=UYOWHFQHKHYJHN-ZSDUEYQLSA-N PUBMED=GCDCA_BA.mzML:scan:3040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291461 SCANS=10151 50.634171 10844.089844 55.018902 13604.919922 55.055241 67815.289062 55.31216 10744.44043 63.191872 10499.780273 67.055069 84279.59375 69.070557 46473.46875 76.040077 610217.1875 77.441048 11176.950195 78.19976 12746.509766 79.055061 111825.726562 80.013184 12409.620117 81.07058 320209.8125 83.049606 22228.269531 83.086189 128600.453125 85.06559 110278.046875 91.054863 130475.046875 92.553886 52420.589844 93.070511 292500.8125 94.584572 12215.889648 95.049629 19597.289062 95.086113 451651.59375 97.065247 34532.960938 97.101486 45359.53125 98.060692 15000.799805 103.573311 14134.05957 105.070358 327105.21875 107.085938 527594.25 109.065033 23342.140625 109.101593 340579.625 111.080856 58467.511719 112.075829 48304.28125 114.665413 14108.089844 117.069946 57056.410156 119.0858 539976.0625 121.064743 18355.199219 121.101418 569587.375 123.080719 57923.480469 123.117104 117307.429688 125.096367 73991.90625 129.069885 27331.380859 131.085632 232094.25 133.101318 605296.0625 135.080521 17856.189453 135.116867 524042.59375 137.096039 123625.140625 137.132202 21636.660156 138.091095 22896.099609 141.070053 22422.830078 143.085251 98683.132812 145.101273 442132.25 147.116882 722977.625 149.096497 97406.296875 149.132553 437458.0625 151.11174 99380.109375 152.107391 19363.710938 155.085571 56744.148438 156.065567 98957.523438 157.101196 157902.84375 158.081192 797602.125 158.094513 32154.75 159.103149 19689.640625 159.116821 539674.0 161.096344 59910.398438 161.132523 615357.625 163.111816 301332.71875 163.14801 336977.34375 165.127563 39228.378906 166.122757 39305.519531 169.10141 91041.8125 171.116562 132121.859375 172.097 77378.351562 172.657501 15143.019531 173.132523 357226.5625 175.111725 177551.421875 175.148117 658544.1875 177.127533 403557.59375 177.163803 63557.628906 181.158646 62079.109375 183.117157 91946.3125 184.096069 26052.439453 185.132507 350550.9375 186.112473 28992.150391 187.112259 30123.080078 187.148239 263173.28125 189.127747 147571.84375 189.163834 427361.90625 191.142868 140823.90625 194.116165 17289.509766 195.117706 22773.300781 197.132736 112570.203125 198.112823 55922.980469 199.148178 274807.375 200.128906 23625.0 201.128357 22989.050781 201.132568 22695.980469 201.163788 1699188.875 203.143631 127675.296875 203.179504 189939.375 205.159256 35568.300781 209.132294 25897.400391 210.111725 22178.009766 211.148102 300897.15625 212.127945 152618.4375 213.163742 224110.953125 214.142563 16550.550781 215.143784 73801.90625 215.179367 967809.0 217.159012 140672.046875 217.193924 68375.671875 223.148727 21313.359375 223.855835 17605.269531 224.127899 76654.59375 225.163696 154317.578125 226.143814 87328.867188 227.180527 163650.75 229.159103 210297.125 229.194901 184065.671875 231.174454 115234.75 234.148666 18352.429688 237.163742 29660.210938 238.143707 228925.171875 239.17894 179849.21875 240.159012 41469.769531 241.195053 88099.023438 243.173874 117015.601562 243.210571 158786.625 245.174362 607068.75 250.144348 87675.367188 251.179214 26625.119141 252.15976 210753.859375 253.194824 44105.859375 254.203445 49966.839844 255.210831 38073.898438 257.189758 149732.5625 264.159485 123669.328125 265.194672 56168.128906 266.174774 88963.390625 267.209473 17857.599609 278.175232 98863.0625 279.209076 35823.179688 280.189697 41317.210938 281.225189 20956.349609 283.205231 27143.300781 292.190094 91642.476562 294.205566 28958.660156 295.24118 49805.390625 297.258026 122616.523438 304.190887 159848.171875 306.206238 78353.4375 311.27301 43955.289062 318.205475 67380.539062 320.221588 28674.720703 321.257507 885413.1875 332.222076 154844.078125 339.268219 1556755.875 368.295135 25621.769531 396.290009 204260.84375 414.186554 30779.330078 414.300262 5776105.5 415.301483 32293.679688 679.321655 17515.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016291463 PEPMASS=642.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO8/c1-22(11-14-29(38)36-21-31(41)42)25-12-13-26-33-27(16-18-35(25,26)3)34(2)17-15-24(37)19-23(34)20-28(33)44-32(43)10-8-6-4-5-7-9-30(39)40/h22-28,33,37H,4-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,23+,24-,25-,26+,27+,28-,33+,34+,35-/m1/s1 INCHIAUX=DPEHRMZLXFCPEQ-AUBBQABUSA-N PUBMED=GCDCA_BA.mzML:scan:2967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291463 SCANS=10152 50.47459 4090.52002 50.47686 11475.610352 54.171131 1742.089966 57.120312 2137.01001 58.065891 4557.790039 63.499401 2295.050049 71.377541 21410.160156 81.070557 3867.51001 82.989433 2125.050049 84.081551 11551.219727 86.097107 22785.789062 92.548119 6661.950195 92.554703 7539.970215 95.086159 4883.109863 97.101646 2030.560059 98.02179 10255.240234 107.086243 3493.300049 109.10154 2627.909912 115.086823 3088.820068 121.101242 3513.139893 123.092003 34911.910156 124.095306 3609.679932 127.086884 9670.330078 129.102402 107268.796875 129.413315 2336.649902 130.106033 20209.179688 131.107834 2929.850098 145.100967 6369.939941 149.243683 2258.969971 155.058075 2895.129883 156.150391 3008.879883 167.081726 2679.370117 210.109787 3717.439941 211.09407 70039.179688 254.21376 2410.810059 268.229523 2445.02002 272.259186 2460.610107 338.314575 2463.370117 375.843597 4261.819824 378.278931 5629.839844 379.261383 9509.379883 436.282013 20771.859375 454.226532 5124.77002 454.292633 234064.03125 496.423798 2833.23999 497.733154 2442.719971 525.435913 5597.879883 526.437683 16928.460938 567.366333 3138.969971 570.496582 4994.529785 571.493713 21295.460938 594.991272 2576.290039 642.397583 406389.21875 642.537903 22952.929688 643.397888 3092.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016291465 PEPMASS=637.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Azelaic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C35H57NO8/c1-22(11-14-29(38)36-21-31(41)42)25-12-13-26-33-27(16-18-35(25,26)3)34(2)17-15-24(37)19-23(34)20-28(33)44-32(43)10-8-6-4-5-7-9-30(39)40/h22-28,33,37H,4-21H2,1-3H3,(H,36,38)(H,39,40)(H,41,42)/t22-,23+,24-,25-,26+,27+,28-,33+,34+,35-/m1/s1 INCHIAUX=DPEHRMZLXFCPEQ-AUBBQABUSA-N PUBMED=GCDCA_BA.mzML:scan:2972 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291465 SCANS=10153 55.055099 2509.320068 62.22543 1997.469971 62.38483 2283.27002 63.483608 2015.829956 67.054878 5485.109863 69.070686 2547.47998 70.039749 1891.040039 73.372467 2390.949951 76.040077 28480.310547 79.054802 5740.52002 80.168411 2147.199951 81.070686 12229.299805 83.08606 6423.379883 84.081383 4478.080078 85.065331 3977.870117 86.096733 5601.009766 91.054604 6292.879883 92.547363 4742.819824 92.55368 15696.400391 93.070503 16818.730469 95.08606 17050.669922 97.101646 7882.410156 105.070107 16518.839844 105.305229 2208.959961 107.085876 25638.599609 109.101822 19361.580078 111.080841 2123.26001 112.076012 2831.48999 114.092072 2790.850098 119.085953 26135.050781 121.101448 29469.369141 123.080307 2406.870117 123.08313 2882.25 123.091957 28758.919922 123.117218 4904.540039 124.095322 3517.110107 125.096703 13321.910156 128.107178 2509.149902 129.10228 8395.580078 131.085663 9727.370117 133.101166 29888.339844 135.116638 22620.349609 137.095764 7384.549805 143.085144 5463.27002 145.101181 24267.099609 147.116974 29397.269531 149.096542 2485.550049 149.132553 27264.300781 151.111603 5392.240234 152.107101 2531.830078 154.122589 2706.590088 154.139648 2199.709961 154.194046 2761.340088 155.085175 2801.97998 156.065521 3416.330078 157.10112 10366.30957 158.081161 39972.480469 159.116837 23581.949219 161.132523 31041.929688 163.111481 15651.269531 163.147919 11607.509766 169.101624 4886.080078 171.1026 3324.330078 171.116821 6826.470215 172.096573 4647.810059 173.132111 12225.360352 175.112183 8847.509766 175.148087 37290.640625 177.127457 20090.939453 177.164108 3204.860107 181.168167 2399.310059 183.117111 5330.919922 185.132675 16520.730469 187.148499 12768.219727 188.128021 8597.240234 189.112534 37378.980469 189.128525 6886.419922 189.163513 20150.160156 191.144272 5969.069824 197.132462 4697.899902 199.148499 13700.580078 201.145126 4264.299805 201.163818 83088.796875 203.143677 3941.919922 203.179657 5406.129883 209.132538 5744.089844 211.147949 13423.94043 212.12822 6611.450195 213.164322 12313.209961 215.145264 4242.180176 215.179382 42273.289062 215.199326 3164.540039 217.15889 6658.799805 217.194046 3120.050049 220.131317 2335.76001 223.150528 2185.580078 224.127823 3268.669922 225.163147 7316.609863 226.1436 6432.02002 227.179108 11156.269531 229.158844 10232.179688 229.194992 10613.75 231.174561 7019.700195 238.144211 16787.039062 239.178436 7916.459961 240.158157 2974.149902 241.19574 6245.279785 243.174576 6514.720215 243.210953 8101.299805 250.1436 4231.790039 252.158997 10807.610352 253.194 2523.0 254.202301 2616.280029 255.210098 3628.22998 257.189606 9052.139648 264.158783 3842.01001 266.1745 3733.669922 278.174133 5787.02002 292.190735 6456.330078 295.241638 3879.919922 297.259033 4788.919922 304.189972 4152.879883 306.205292 2774.439941 318.206909 4631.850098 319.24295 4653.189941 321.257629 47035.519531 332.221558 8542.459961 337.251312 8723.490234 339.207458 3006.189941 339.268005 82910.84375 354.27832 9204.410156 368.299316 4132.779785 380.665527 2743.149902 396.28949 11490.0 414.300232 374683.90625 637.39917 5233.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016291467 PEPMASS=690.495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(42)24-28(39)25-33(38)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=SZANFYMTPQSGOQ-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291467 SCANS=10154 55.055092 2870.179932 55.061169 2253.699951 67.054916 4455.580078 69.070511 2338.439941 76.040108 17502.910156 79.054611 3600.310059 81.070587 11705.549805 83.085922 3417.310059 85.065231 2992.409912 86.917702 2229.639893 90.055443 3548.389893 91.054657 5325.569824 91.996353 2116.98999 92.553993 4626.850098 93.070152 9060.669922 95.086182 13959.299805 105.070168 10343.580078 107.086014 18270.470703 109.101479 13069.070312 109.735626 2029.869995 117.16301 2586.209961 118.42218 2591.189941 119.085999 14043.0 121.101517 16274.549805 123.09182 25377.789062 123.116898 4980.430176 125.096153 3611.280029 131.085358 10162.25 133.101242 24492.039062 133.700058 2351.72998 135.11676 16005.709961 143.084641 3822.810059 145.101273 17735.380859 146.985397 2596.340088 147.116852 22512.960938 149.132706 14724.110352 155.08577 2857.310059 156.06517 3562.290039 158.081421 19076.119141 158.322556 2671.159912 159.116577 15256.099609 161.094788 2347.449951 161.132416 16212.040039 163.11142 10593.919922 163.147858 8930.820312 169.101059 3289.070068 171.117264 4483.350098 172.096497 3558.030029 173.132477 6818.339844 175.111374 4249.939941 175.147903 20769.410156 177.127777 8710.419922 177.163086 4268.870117 184.09433 2384.620117 185.132538 12052.30957 187.147781 8216.169922 189.126999 5222.0 189.163589 9084.839844 197.132355 4154.560059 199.147797 5217.720215 201.163895 44080.320312 203.17981 3572.449951 209.13324 2903.100098 211.147583 8933.330078 212.127945 3344.77002 213.163162 6674.740234 215.144348 3138.310059 215.179031 23822.070312 217.15918 2558.580078 217.194763 2695.129883 224.128067 3687.030029 225.163773 7148.350098 227.17984 5538.970215 229.158157 7852.680176 229.195145 4810.450195 238.143738 7032.459961 239.178787 4247.709961 243.174164 3153.929932 243.209686 2902.179932 252.159164 5170.859863 257.189606 2945.929932 259.190857 14938.799805 264.159821 4068.639893 266.174713 2657.290039 271.167938 2916.300049 278.174805 3398.959961 292.19223 3434.320068 297.257355 3729.159912 304.190674 4925.700195 321.257385 22390.810547 332.222351 3366.610107 339.268188 41165.699219 359.185089 3096.399902 363.221954 5615.509766 396.289917 4044.070068 414.244507 5245.379883 414.300385 108065.8125 428.313751 3866.159912 550.266541 2541.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016291469 PEPMASS=712.476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(42)24-28(39)25-33(38)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=SZANFYMTPQSGOQ-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291469 SCANS=10155 50.368439 1818.410034 52.41613 1709.349976 55.655109 2224.070068 71.537521 1783.290039 73.323837 1982.189941 79.163803 3786.280029 92.552742 10520.870117 97.890717 2054.909912 114.314537 2097.159912 119.672691 2342.320068 123.092003 3216.550049 129.102707 3548.870117 132.595612 2288.689941 193.056641 2528.409912 276.218903 2550.120117 281.171448 7839.910156 454.29184 27355.359375 468.307037 10070.919922 500.115662 2378.179932 503.192993 2568.26001 712.475769 40396.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016291471 PEPMASS=707.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Tetradecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C40H67NO8/c1-27(16-19-34(43)41-26-36(46)47)30-17-18-31-38-32(21-23-40(30,31)3)39(2)22-20-29(42)24-28(39)25-33(38)49-37(48)15-13-11-9-7-5-4-6-8-10-12-14-35(44)45/h27-33,38,42H,4-26H2,1-3H3,(H,41,43)(H,44,45)(H,46,47)/t27-,28+,29-,30-,31+,32+,33-,38+,39+,40-/m1/s1 INCHIAUX=SZANFYMTPQSGOQ-ZYGSTNMBSA-N PUBMED=GCDCA_BA.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291471 SCANS=10156 54.73196 2816.5 55.055141 8662.19043 58.643269 2465.540039 61.31144 3356.340088 66.761597 2535.22998 67.055077 26210.779297 69.070732 16220.280273 76.040092 137885.359375 76.044632 3555.550049 77.039383 2979.649902 79.054901 25112.839844 81.066132 4448.700195 81.07058 78582.226562 83.049561 5689.689941 83.086243 32963.910156 83.119133 2750.560059 85.065376 28315.230469 87.622726 3303.98999 91.054787 28579.130859 92.552872 6440.089844 93.07045 64925.839844 95.049873 3629.73999 95.08036 5048.830078 95.086113 93123.578125 95.092216 4890.569824 97.065437 6434.129883 97.101601 10676.070312 98.060432 3264.0 98.462669 2843.179932 103.573509 4859.120117 105.063187 4236.100098 105.070312 84645.601562 107.085953 115684.9375 107.093369 4077.959961 109.064903 6691.149902 109.094177 5628.680176 109.101532 82267.109375 110.060593 3924.679932 111.080643 12157.900391 111.117371 3796.669922 112.075981 10810.160156 114.055107 4679.060059 117.070129 13507.610352 118.847359 3085.530029 119.085777 121817.65625 121.064667 7042.75 121.101433 127215.179688 123.080513 12562.389648 123.091217 7525.129883 123.116997 31302.029297 125.096252 18830.410156 129.070053 5965.290039 131.085648 59913.371094 133.064819 2900.120117 133.101303 151597.734375 135.080704 5526.410156 135.116867 125645.359375 137.09584 24242.570312 137.132019 5901.100098 138.09108 3921.379883 138.208435 2945.100098 139.11142 6855.319824 141.069229 3789.51001 143.085648 31760.609375 145.101273 120032.476562 147.081238 4183.629883 147.116898 160567.921875 149.096176 26571.279297 149.132523 108263.671875 151.111771 27869.710938 152.107437 4441.25 155.085526 11625.799805 156.06575 20940.630859 157.101318 43522.121094 158.081207 177136.34375 159.116898 130510.601562 159.130569 4768.779785 161.096069 12423.759766 161.132523 148184.28125 163.111938 75221.117188 163.147919 45367.671875 165.127701 4564.240234 166.12291 10014.929688 169.101105 20614.960938 171.116837 29427.929688 172.096664 17813.410156 173.096466 5808.120117 173.132507 57556.570312 175.112198 35286.621094 175.148056 158527.640625 177.127365 93311.140625 177.163391 31516.140625 181.102325 3561.72998 183.116714 20668.740234 184.096863 6277.399902 185.132523 75521.0625 186.113129 6001.529785 187.111786 7210.859863 187.148254 77853.140625 189.127762 38509.359375 189.163773 95184.289062 191.143265 25807.929688 195.117874 5406.049805 195.174606 11137.240234 196.124649 4571.209961 197.132492 25117.050781 198.112457 11833.879883 199.148041 55459.03125 200.127838 7153.259766 201.126907 6393.0 201.132233 4821.77002 201.163818 345303.0625 203.143066 24961.779297 203.179459 36888.519531 205.159485 8879.320312 209.133118 4898.189941 210.113434 7748.560059 211.147934 72011.34375 212.127914 33525.191406 213.163864 64207.21875 215.143539 10337.530273 215.179428 219718.796875 217.15889 31922.990234 217.195206 11761.669922 219.173996 3056.540039 224.128036 17666.699219 225.163345 35322.949219 226.143372 16627.980469 227.179184 42453.480469 229.15892 50611.558594 229.194366 40395.199219 231.175079 21627.019531 236.128448 4579.970215 237.163162 7394.939941 238.143677 57037.210938 239.179291 42932.851562 240.159592 10171.879883 241.196793 20353.640625 243.174744 25030.099609 243.210526 41490.03125 245.190536 10575.650391 250.143326 18004.359375 251.179352 9342.530273 252.159561 44702.78125 253.195648 9552.509766 254.174896 3663.439941 254.202896 9690.240234 255.210648 7067.490234 257.189911 35797.898438 257.21759 3389.659912 257.227173 3521.0 259.190094 132192.515625 264.159546 30286.689453 265.195099 16707.25 266.175629 20257.619141 267.210388 5028.569824 271.205353 3975.340088 278.174652 21844.960938 279.21109 9688.660156 280.191193 10158.429688 281.223328 4949.819824 283.205597 6824.790039 292.18985 26165.769531 294.206512 8065.02002 295.241608 9143.419922 297.223999 6053.040039 297.257294 25037.480469 304.190826 28041.240234 306.207153 15240.080078 311.237305 7204.379883 311.273376 6978.120117 318.206055 18843.710938 320.221832 7501.870117 321.257446 184001.0625 321.295654 7392.529785 332.221008 28731.609375 334.242493 3718.340088 339.268127 358003.65625 339.310944 6276.529785 347.286957 3183.0 368.294647 7058.319824 396.290161 46556.480469 414.186768 6958.359863 414.300232 1247600.0 415.305847 4535.379883 428.315369 9381.269531 707.476257 10054.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016291473 PEPMASS=746.557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(46)28-32(43)29-37(42)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=UEAXFFRSQLKASF-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291473 SCANS=10157 67.054817 3470.76001 76.040047 11640.459961 81.070457 7055.419922 86.095917 2379.070068 89.126717 2755.639893 91.055168 3027.590088 91.101463 2540.370117 92.551117 5700.779785 93.070229 5761.27002 95.08606 7295.810059 105.383209 2296.51001 107.08593 7751.669922 109.101791 3334.060059 119.085823 9768.259766 121.101341 6750.350098 131.085693 5530.279785 133.101196 10751.410156 135.117065 8357.709961 137.096313 2565.600098 145.101471 5238.259766 147.116776 9020.330078 149.132767 6727.689941 158.081223 10886.650391 159.116959 7379.870117 161.132416 6425.52002 163.112183 4817.060059 173.13208 3771.040039 175.111618 2711.590088 175.148178 9647.089844 187.14859 3400.610107 189.163696 3789.449951 199.149277 4455.220215 201.163803 25548.189453 211.14743 4939.5 213.163269 4269.839844 215.179214 13163.450195 238.144043 5304.52002 239.17926 5767.669922 243.174728 3148.850098 248.66423 2685.72998 257.189545 3517.409912 315.25351 3464.879883 321.257843 10674.879883 332.223358 2586.199951 339.267731 24561.990234 383.1763 2819.840088 414.299927 49676.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016291475 PEPMASS=768.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(46)28-32(43)29-37(42)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=UEAXFFRSQLKASF-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291475 SCANS=10158 50.47681 6644.72998 57.073311 1833.76001 59.049931 5545.410156 60.365761 2384.389893 60.617119 2330.780029 85.392982 5427.930176 92.550789 5297.700195 98.021767 8085.97998 102.03212 2203.350098 106.309959 2470.659912 122.773193 2392.129883 123.091789 3270.629883 130.55278 2810.5 168.07634 2824.27002 334.16391 3220.139893 337.234314 26531.900391 337.309784 4494.609863 378.278107 3428.72998 379.261902 4067.629883 436.283752 8862.799805 454.293152 113479.90625 454.358063 4487.709961 690.520691 3276.459961 768.537842 102659.070312 768.677368 4334.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016291478 PEPMASS=763.584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(46)28-32(43)29-37(42)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=UEAXFFRSQLKASF-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291478 SCANS=10159 55.055031 2628.310059 58.397121 2148.48999 67.844101 2438.080078 70.774193 2119.100098 73.595093 2381.01001 76.040154 25408.580078 79.054543 4308.910156 81.070419 15904.269531 83.085938 5214.319824 85.065331 4093.169922 91.054626 5076.22998 92.55204 19166.039062 93.070503 13689.849609 95.086128 22038.380859 105.070358 14215.259766 107.0858 22574.160156 109.101883 15084.55957 117.069817 2986.149902 119.085617 21065.380859 121.101311 19420.980469 123.081017 2615.919922 123.091309 5726.529785 123.116768 5059.450195 125.096092 5541.470215 127.483566 3062.310059 131.085098 8303.650391 133.101089 27551.240234 135.079697 3045.110107 135.116684 21405.919922 137.096359 4002.26001 143.085663 3575.040039 145.101227 17013.630859 147.116898 28007.609375 149.095535 3205.669922 149.132401 19674.789062 157.100922 8835.120117 158.070938 3073.199951 158.081421 35437.699219 159.11644 20822.460938 161.132278 27000.580078 163.110977 13294.910156 163.14772 12108.660156 164.281708 2720.159912 164.422409 2921.100098 169.100616 4133.100098 171.116669 4589.330078 173.132202 9356.110352 175.111435 7775.060059 175.147888 30702.859375 177.127457 16847.410156 183.11618 4948.5 183.694 2871.580078 185.132919 12111.330078 187.148087 9283.730469 189.127533 7333.620117 189.163223 10511.129883 191.143127 4962.680176 197.131577 7462.589844 199.148071 11847.429688 200.863113 2692.659912 201.163879 62433.890625 203.142502 4058.48999 203.178711 5722.620117 211.14946 12791.219727 212.127777 6359.27002 213.163467 9291.219727 215.179398 39047.03125 217.15834 7379.589844 225.163269 7474.189941 226.142899 4319.680176 227.178299 7512.779785 229.158661 10061.019531 229.194946 8354.650391 231.174347 6113.899902 238.143631 12120.129883 239.179611 6877.080078 243.174149 7413.97998 243.210968 4495.660156 250.144073 6252.810059 252.158951 6763.779785 257.189392 5922.330078 264.159668 3594.919922 265.193787 2919.780029 278.174103 3620.219971 292.190247 6139.810059 297.255707 4437.120117 304.187866 5340.339844 308.222321 3568.879883 315.253845 17382.339844 321.257172 36565.308594 332.223328 5754.160156 339.267975 66394.601562 396.290344 6300.450195 414.300201 238811.296875 415.301636 3929.120117 621.754395 2885.639893 680.387939 2766.689941 718.712524 3666.850098 770.102234 2955.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016291480 PEPMASS=581.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Glutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H49NO8/c1-18(7-10-25(34)32-17-27(37)38)21-8-9-22-29-23(12-14-31(21,22)3)30(2)13-11-20(33)15-19(30)16-24(29)40-28(39)6-4-5-26(35)36/h18-24,29,33H,4-17H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t18-,19+,20-,21-,22+,23+,24-,29+,30+,31-/m1/s1 INCHIAUX=DAHGPXPDNZYWIP-QTMIVJPMSA-N PUBMED=GCDCA_BA.mzML:scan:2873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291480 SCANS=10160 54.563278 4935.910156 55.054981 15610.320312 61.783249 4858.5 64.252792 5275.640137 67.055031 29556.539062 68.300789 6332.97998 69.070427 7777.209961 76.040062 206367.1875 79.055031 29417.5 81.070587 103221.5 83.086388 34948.660156 85.065361 41631.410156 86.096916 6022.009766 87.040321 6395.129883 87.044662 75289.296875 91.054893 29729.900391 92.54718 15100.269531 92.553497 39477.929688 93.070473 86876.117188 95.086113 110707.84375 97.101303 8977.830078 103.573219 9050.509766 105.070267 97270.429688 107.085922 147979.8125 109.065224 7848.680176 109.101646 100797.59375 111.081039 11338.080078 112.075867 12413.910156 115.03936 205100.421875 117.070091 22108.369141 119.077873 10330.75 119.085876 148118.375 121.093224 9544.150391 121.101418 129865.429688 123.081017 14750.419922 123.091652 28859.970703 123.116867 37926.089844 125.09597 19927.160156 129.070053 16471.810547 129.102188 11894.990234 131.085754 72894.5625 133.049713 83675.492188 133.101288 188301.921875 135.116837 145394.765625 137.095627 32524.720703 138.090744 6472.169922 143.085281 40334.929688 145.101212 121537.359375 147.116837 201157.203125 149.0961 22613.259766 149.132614 150714.96875 151.111725 27148.060547 155.085159 10072.540039 156.065445 25004.960938 157.101517 52003.988281 158.081161 231659.78125 159.116776 174994.453125 161.096115 9540.839844 161.118774 8731.910156 161.132355 206529.109375 163.111694 79378.0 163.148026 69414.59375 165.127838 12171.05957 166.122543 13302.950195 169.101578 30037.5 171.116867 50595.128906 172.096649 18891.369141 173.096375 9909.780273 173.132263 84271.953125 175.112076 43893.039062 175.148026 208374.03125 177.127274 130568.5 177.163528 9709.950195 183.117172 35756.03125 184.097198 15014.299805 185.13237 87272.859375 186.112595 14414.830078 187.112152 10241.349609 187.148071 86113.523438 189.12709 43716.109375 189.163498 110697.757812 191.143753 30143.509766 197.131927 29691.679688 198.112732 18532.169922 199.148315 71554.851562 200.126083 7423.350098 201.163727 454467.3125 203.143005 37648.371094 203.163345 7598.02002 203.179352 54802.488281 205.159531 10291.469727 209.131989 8537.339844 210.112717 15078.80957 211.148087 84550.601562 212.127213 31371.820312 213.163666 70297.070312 215.145782 12469.94043 215.179382 275130.09375 215.196106 4381.700195 217.158539 31554.720703 217.195023 25071.929688 224.128448 15596.019531 225.163635 43034.851562 226.143967 39421.539062 227.178101 48797.03125 229.159042 60554.480469 229.194748 53001.0 231.175537 31411.880859 238.143417 87327.953125 239.178986 62351.828125 240.158585 13315.650391 241.194229 28800.439453 243.173782 42154.929688 243.210678 44285.328125 245.190125 12784.089844 250.143509 29872.240234 251.179626 15456.610352 252.159561 58452.320312 253.19458 13147.120117 254.202347 13972.889648 255.210175 14486.419922 257.189758 44755.328125 264.158813 29366.990234 265.195312 23099.800781 266.175354 28694.070312 278.174622 30056.609375 279.209198 11620.719727 280.18866 11941.719727 292.190399 36422.789062 293.228302 7939.299805 297.257141 30025.599609 304.190338 30326.490234 306.205383 28369.5 311.237732 13361.719727 311.272888 13838.570312 318.206085 19409.669922 320.221405 13047.330078 321.257477 283694.25 332.22226 46095.660156 339.268066 461836.5 396.290314 20251.570312 414.185974 15494.599609 414.300201 2359456.25 432.309479 8904.700195 546.339661 11750.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016291482 PEPMASS=567.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Succinic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C30H47NO8/c1-17(4-7-24(33)31-16-26(36)37)20-5-6-21-28-22(11-13-30(20,21)3)29(2)12-10-19(32)14-18(29)15-23(28)39-27(38)9-8-25(34)35/h17-23,28,32H,4-16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t17-,18+,19-,20-,21+,22+,23-,28+,29+,30-/m1/s1 INCHIAUX=FZBQPUWSXCYLJN-PYPZDHKJSA-N PUBMED=GCDCA_BA.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291482 SCANS=10161 55.055141 3031.610107 64.608459 2307.909912 65.433113 1849.540039 67.054863 6595.569824 69.070618 3795.590088 76.04007 52213.589844 79.054787 4027.439941 81.070549 21821.400391 83.085953 6388.459961 84.0812 2979.090088 85.065453 13416.240234 86.096916 3565.72998 91.054787 9010.679688 92.549248 16735.859375 92.555557 5155.629883 93.070473 19301.550781 95.086021 29025.130859 101.023804 26336.779297 105.070259 25040.949219 107.085876 40421.011719 109.101646 22518.589844 112.075607 3449.600098 117.069138 2363.530029 119.034233 10716.509766 119.085876 34115.730469 121.101517 35180.601562 123.083031 3203.899902 123.091949 21021.140625 123.116966 8465.889648 124.095398 2984.389893 125.096359 5439.589844 129.069794 2962.340088 129.10231 9975.629883 131.085922 14848.330078 133.101257 43133.988281 135.107239 3901.209961 135.116821 33802.53125 137.095932 6881.049805 138.090958 3234.02002 139.112579 2456.669922 143.08548 8440.620117 144.304993 2298.379883 145.101181 35627.820312 147.116776 49752.121094 149.096542 6221.069824 149.132446 37237.011719 151.111603 11333.200195 155.085373 2846.209961 156.065628 7523.02002 157.10141 10162.620117 158.081177 61320.898438 159.10466 4177.450195 159.116928 44505.410156 161.095978 4619.509766 161.132492 49186.671875 163.111526 23202.519531 163.148178 18253.869141 165.126755 3820.77002 165.695007 2205.0 169.101257 6984.060059 171.11705 11274.389648 172.097443 5000.089844 173.132599 19167.109375 175.112549 13200.740234 175.148148 58771.71875 177.127243 31043.359375 177.163223 4818.009766 178.6828 2288.76001 183.116913 6699.660156 184.097717 2617.100098 185.13237 20908.300781 187.112167 3876.040039 187.148117 22574.599609 189.127304 14021.169922 189.163666 33394.640625 191.143082 9311.080078 197.132446 7849.950195 198.112793 4193.459961 199.148148 18190.679688 201.133835 2435.879883 201.163773 109717.851562 203.143158 5175.0 203.179352 12250.839844 211.147812 22908.699219 212.128555 11035.179688 213.163452 23719.939453 215.144165 3499.179932 215.179245 69001.226562 215.199829 4041.560059 217.158264 7653.649902 217.195084 4553.339844 224.128296 4709.430176 225.163208 11998.759766 226.143738 6819.459961 227.179794 14533.019531 229.158768 16091.139648 229.194595 13040.900391 231.174133 9246.459961 238.142975 18854.429688 239.178848 17915.689453 240.157211 5253.879883 241.194626 7380.680176 243.174332 12168.389648 243.210434 10559.05957 250.143768 6993.399902 252.159378 22378.029297 254.203537 5637.080078 257.19043 13389.849609 257.22876 2697.159912 264.159729 8902.759766 265.195618 8582.530273 266.174805 9178.589844 278.17569 7157.859863 279.20929 4174.25 280.190033 3907.709961 292.190521 4715.859863 293.225677 2644.340088 295.242645 4073.409912 297.223114 2813.860107 297.257202 5277.959961 304.190369 7745.180176 306.206604 5385.970215 311.274353 4206.470215 318.20697 7256.839844 320.220886 5087.060059 321.257385 89276.546875 332.221497 15220.349609 339.268188 130084.90625 368.295319 3531.889893 396.288452 3753.199951 414.300171 690427.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016291484 PEPMASS=614.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H53NO8/c1-20(9-12-27(36)34-19-29(39)40)23-10-11-24-31-25(14-16-33(23,24)3)32(2)15-13-22(35)17-21(32)18-26(31)42-30(41)8-6-4-5-7-28(37)38/h20-26,31,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22-,23-,24+,25+,26-,31+,32+,33-/m1/s1 INCHIAUX=FGFYGNZGTHKSCH-IBCXYPIVSA-N PUBMED=GCDCA_BA.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291484 SCANS=10162 50.47662 25813.140625 51.74865 3015.570068 58.065571 4393.859863 63.248089 3702.48999 68.262589 51671.910156 71.256683 3250.310059 79.66481 3015.75 80.55674 3430.080078 84.081192 8615.080078 86.096603 15111.919922 89.026428 3273.639893 90.515038 3312.419922 91.7742 2946.530029 92.549019 18097.349609 92.555298 10588.379883 95.085861 5318.370117 98.021759 26770.140625 114.186119 3148.949951 115.086327 6647.140137 121.100937 3393.669922 123.091843 44517.578125 124.095619 5641.660156 129.102448 55977.078125 130.105377 5974.290039 156.135468 3465.889893 183.062836 129741.367188 183.079407 5568.700195 284.221375 4467.0 378.277008 12942.570312 379.260498 16465.25 390.984009 4541.569824 412.28244 4434.379883 436.282013 49234.46875 454.292542 476017.96875 490.580505 3678.649902 497.402496 6831.709961 498.406128 18090.660156 539.335571 9158.639648 542.936401 7447.959961 543.463806 28795.25 555.919983 4509.209961 596.355347 6961.22998 614.366028 871963.9375 615.366577 4554.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016291486 PEPMASS=609.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Pimelic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C33H53NO8/c1-20(9-12-27(36)34-19-29(39)40)23-10-11-24-31-25(14-16-33(23,24)3)32(2)15-13-22(35)17-21(32)18-26(31)42-30(41)8-6-4-5-7-28(37)38/h20-26,31,35H,4-19H2,1-3H3,(H,34,36)(H,37,38)(H,39,40)/t20-,21+,22-,23-,24+,25+,26-,31+,32+,33-/m1/s1 INCHIAUX=FGFYGNZGTHKSCH-IBCXYPIVSA-N PUBMED=GCDCA_BA.mzML:scan:2922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291486 SCANS=10163 55.055141 4438.47998 62.982449 3651.689941 65.586327 3025.360107 67.054779 4858.02002 69.070518 10044.209961 72.472183 2264.76001 76.036209 3524.25 76.040108 58305.359375 79.054802 12835.870117 81.066833 2782.709961 81.07061 32436.460938 83.086121 6179.799805 84.081146 4837.870117 85.065376 10508.679688 86.097038 6745.040039 87.415627 2656.969971 91.054749 11392.799805 91.227753 2662.629883 92.551559 5344.140137 93.070518 28900.509766 95.086128 39174.019531 97.06498 5697.5 99.158493 2649.810059 105.07029 35295.558594 107.085922 44465.679688 109.101692 31003.330078 111.080772 3520.040039 112.076309 3154.179932 114.091537 3383.550049 117.070068 8528.080078 119.085777 46190.648438 119.288857 2939.27002 121.101501 45504.070312 123.083351 4874.859863 123.091873 36664.421875 123.116814 9996.339844 124.095528 3326.25 125.09626 7011.140137 129.069916 4328.77002 129.10228 16507.910156 130.105774 2840.219971 131.085892 21973.099609 133.101151 59160.929688 135.116776 51891.878906 137.096222 13110.419922 138.091309 3156.219971 141.069397 3023.899902 142.08638 4344.990234 143.070297 43220.210938 143.085754 9994.450195 145.101227 44985.578125 145.112137 5028.25 147.116867 66609.90625 149.096069 7111.470215 149.132523 42927.199219 151.111984 8361.049805 152.106476 3791.909912 155.084702 5591.060059 156.065292 7804.370117 156.149933 2852.379883 157.101654 14824.400391 158.081177 74264.546875 159.116882 51509.429688 160.097168 5900.810059 161.080826 76808.3125 161.094482 4653.649902 161.132446 60117.890625 161.145233 6037.700195 163.111664 27215.460938 163.147949 16002.25 166.12326 3094.340088 169.101532 10871.370117 171.117081 13565.790039 172.096527 5604.02002 173.132568 25959.189453 175.112488 15800.94043 175.147964 64945.308594 176.091827 3220.209961 177.127533 41360.109375 177.165283 3709.959961 183.116974 10761.660156 184.097824 4191.52002 185.132492 30494.929688 187.148544 27585.759766 189.127289 16318.330078 189.163696 42018.070312 191.142853 9490.549805 197.132538 9502.19043 198.112396 4165.589844 199.148117 24487.949219 201.163834 179937.84375 203.143127 9900.179688 203.179199 15639.070312 209.133545 4861.549805 210.112976 3869.810059 211.148315 24985.419922 212.128021 12668.849609 213.16333 27532.169922 215.145554 3702.679932 215.179245 100465.320312 217.158417 9193.679688 217.194733 7730.97998 224.128082 8918.179688 225.163727 13066.280273 226.1436 10686.179688 227.179749 22156.769531 229.158554 17464.830078 229.19426 16254.459961 231.174866 6468.990234 238.143539 29453.070312 239.179138 20666.359375 240.161469 3920.959961 241.195068 9803.769531 243.175003 14517.620117 243.210831 16162.669922 250.143311 9108.129883 251.177567 4626.379883 252.159668 21594.189453 253.195862 3874.850098 254.201782 4816.640137 257.190582 16667.339844 264.159271 13610.730469 265.195068 6814.069824 266.175903 12855.519531 278.174469 12133.709961 292.191589 14524.719727 295.241577 4731.379883 297.257965 7955.970215 304.18869 13122.75 306.206207 8013.029785 311.238495 3848.02002 311.27301 4289.609863 318.20639 8400.160156 321.257385 91379.0625 323.121948 21813.660156 332.221252 12479.030273 337.254425 3337.560059 339.268005 166877.546875 392.461578 3081.050049 396.28894 16133.599609 414.300201 813291.5625 574.371826 6626.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016291488 PEPMASS=754.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Heptadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO8/c1-30(19-22-37(46)44-29-39(49)50)33-20-21-34-41-35(24-26-43(33,34)3)42(2)25-23-32(27-31(42)28-36(41)45)52-40(51)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-38(47)48/h30-36,41,45H,4-29H2,1-3H3,(H,44,46)(H,47,48)(H,49,50)/t30-,31+,32-,33-,34+,35+,36-,41+,42+,43-/m1/s1 INCHIAUX=HCLZKJKPEYQGQW-LOWWHGSGSA-N PUBMED=GCDCA_BA.mzML:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291488 SCANS=10164 50.476849 2164.01001 57.184441 1901.920044 83.835274 2251.899902 92.553192 4182.310059 94.292038 1988.430054 98.021584 3717.75 110.005112 2341.469971 117.305473 2622.830078 121.889587 2403.5 124.164177 2378.360107 134.28862 2367.179932 258.373474 2486.540039 265.89267 2355.23999 298.118439 2324.26001 309.278168 12669.290039 312.359833 2508.419922 323.220215 11225.049805 360.557709 2368.669922 436.281677 5305.379883 454.293457 39520.28125 476.36615 3739.98999 514.811279 2455.830078 627.087891 2912.149902 754.398621 3169.48999 754.523621 45895.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016291490 PEPMASS=749.569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Heptadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO8/c1-30(19-22-37(46)44-29-39(49)50)33-20-21-34-41-35(24-26-43(33,34)3)42(2)25-23-32(27-31(42)28-36(41)45)52-40(51)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-38(47)48/h30-36,41,45H,4-29H2,1-3H3,(H,44,46)(H,47,48)(H,49,50)/t30-,31+,32-,33-,34+,35+,36-,41+,42+,43-/m1/s1 INCHIAUX=HCLZKJKPEYQGQW-LOWWHGSGSA-N PUBMED=GCDCA_BA.mzML:scan:3131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291490 SCANS=10165 50.801781 1820.319946 50.830528 2135.22998 55.055191 3276.719971 59.688709 1957.390015 59.854309 1936.22998 64.310333 2258.22998 67.054993 4139.410156 67.272652 2701.100098 76.040192 29181.339844 79.054764 4995.5 79.89727 2273.820068 81.070587 17519.800781 83.08596 7818.27002 85.065376 4911.75 91.05481 4456.259766 92.54937 11248.030273 92.555656 4068.810059 93.070503 14726.69043 95.086143 20695.369141 97.10154 2430.77002 105.070427 16350.30957 107.085968 23894.679688 109.10183 16120.320312 112.076263 3588.570068 117.069847 2731.469971 119.085854 25699.300781 121.10128 22514.820312 123.091507 3415.370117 123.116783 4505.549805 125.095993 3684.659912 131.085663 10338.209961 133.101288 28312.900391 135.116898 23313.210938 137.09668 2812.830078 143.085724 6485.899902 145.101395 21979.730469 147.117188 34992.808594 149.096725 2777.52002 149.132492 30031.390625 151.112411 4926.299805 156.065689 4791.77002 157.101059 9067.219727 158.081146 39102.761719 159.116653 27170.759766 161.132446 32077.359375 163.111786 19577.380859 163.148346 11324.469727 169.101288 3203.360107 171.116669 7175.459961 173.132233 13955.830078 175.112061 12138.389648 175.148026 37420.191406 177.127594 17033.310547 183.116684 4617.140137 185.132919 17233.839844 187.148224 10441.410156 189.127365 6735.060059 189.163818 23294.880859 191.143082 7441.560059 197.132538 4836.450195 198.111679 2905.610107 199.148224 11614.929688 200.128372 3337.26001 201.163956 79456.109375 203.143433 5683.060059 203.179871 9955.790039 211.14798 12337.509766 212.127884 8289.620117 213.163101 13258.889648 215.145004 4891.160156 215.17923 53335.460938 217.158157 8690.0 217.19664 2977.959961 221.936203 2532.080078 224.12851 7014.77002 225.165222 6412.140137 226.143723 3756.02002 227.179001 7378.069824 229.158936 12532.44043 229.195404 10639.860352 231.173447 3032.280029 238.143738 13020.709961 239.179855 8982.040039 241.193619 4268.620117 243.174515 9863.780273 243.211288 9058.299805 250.144897 4179.27002 252.159225 10052.599609 257.190735 7847.180176 264.159546 7119.870117 265.195038 6309.399902 266.176331 5457.209961 278.174194 6885.569824 292.190094 4723.410156 293.227417 3828.709961 295.24234 3535.280029 297.258026 4357.930176 301.236511 25712.970703 304.189819 8080.120117 311.272644 3884.080078 318.206665 5901.620117 321.257996 53489.75 332.221863 6641.120117 339.268036 92561.8125 396.290771 9719.759766 414.300201 337815.90625 484.414337 3045.280029 544.808655 3380.76001 713.838318 2878.25 END IONS BEGIN IONS TITLE=CCMSLIB00016291492 PEPMASS=796.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Eicosanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO8/c1-33(22-25-40(49)47-32-42(52)53)36-23-24-37-44-38(27-29-46(36,37)3)45(2)28-26-35(48)30-34(45)31-39(44)55-43(54)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-41(50)51/h33-39,44,48H,4-32H2,1-3H3,(H,47,49)(H,50,51)(H,52,53)/t33-,34+,35-,36-,37+,38+,39-,44+,45+,46-/m1/s1 INCHIAUX=VGDQNZBHZXMLMU-HTIGRDNVSA-N PUBMED=GCDCA_BA.mzML:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291492 SCANS=10166 50.476711 5280.830078 53.635109 2163.679932 55.447811 2220.98999 59.049789 2309.620117 64.59771 2787.050049 73.340187 2393.100098 76.767647 2425.110107 78.495552 2574.879883 82.185799 2395.26001 86.786591 2728.919922 87.723557 2287.149902 88.50753 3759.840088 92.550613 7057.959961 98.021629 5761.689941 147.849655 3190.949951 156.014191 2468.399902 173.57193 2504.070068 212.075867 2651.889893 293.706024 3224.189941 361.487976 2490.149902 365.266235 19543.359375 378.280914 3378.75 410.090485 2669.570068 436.280914 11292.929688 454.292664 86883.40625 524.007935 2539.850098 539.317444 2379.649902 569.39563 2776.459961 712.952087 3266.76001 796.56897 74910.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016291494 PEPMASS=791.615 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Eicosanedioic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C46H79NO8/c1-33(22-25-40(49)47-32-42(52)53)36-23-24-37-44-38(27-29-46(36,37)3)45(2)28-26-35(48)30-34(45)31-39(44)55-43(54)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-41(50)51/h33-39,44,48H,4-32H2,1-3H3,(H,47,49)(H,50,51)(H,52,53)/t33-,34+,35-,36-,37+,38+,39-,44+,45+,46-/m1/s1 INCHIAUX=VGDQNZBHZXMLMU-HTIGRDNVSA-N PUBMED=GCDCA_BA.mzML:scan:3231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291494 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291494 SCANS=10167 60.474751 2336.620117 63.55743 2016.709961 63.64703 2615.780029 69.380051 2028.01001 69.701279 2062.72998 70.593269 2302.879883 76.040077 23160.050781 81.070473 13002.860352 85.065323 2625.169922 92.551353 24746.630859 93.070297 11107.459961 95.086029 19510.189453 95.932533 2339.709961 97.101807 2893.080078 101.567459 2783.48999 105.07003 11033.849609 107.085907 14431.870117 109.101753 17846.839844 116.515388 2239.719971 117.070007 2578.25 119.085876 22359.240234 121.101227 20544.650391 123.117371 3575.449951 128.330032 2258.090088 131.085724 9049.870117 133.101349 24379.140625 135.11676 18189.289062 137.096176 4319.790039 143.085434 3116.350098 145.101288 17602.240234 147.116531 24733.859375 149.096481 4480.419922 149.132629 19571.710938 151.110306 2911.310059 157.101242 7818.819824 158.081192 24639.880859 159.11673 24416.330078 161.132538 24551.0 163.111679 8080.319824 163.148056 8360.389648 169.101639 3429.080078 171.115982 4002.379883 173.132202 6577.02002 175.111313 4303.560059 175.14772 20812.410156 177.127319 15108.080078 183.117126 4204.370117 185.132324 8690.19043 187.148453 9322.129883 189.12764 6050.060059 189.163986 10419.360352 191.143524 3975.899902 199.14827 10952.839844 201.163757 51287.378906 203.14241 3680.550049 203.179565 3698.790039 211.148209 9946.05957 212.128265 3799.530029 213.163696 9159.740234 215.179581 32840.609375 217.158005 4271.47998 224.128006 3194.360107 225.163651 9042.900391 226.142532 4753.560059 227.179703 4518.220215 229.157547 8085.819824 229.195419 6362.419922 231.173553 4084.969971 238.143723 8897.929688 239.179749 6526.779785 241.194199 2719.540039 243.17395 4939.919922 243.211136 6066.669922 250.144455 3618.870117 252.158691 6543.77002 253.194397 4401.759766 255.206665 3438.620117 257.189606 4915.959961 261.449432 2619.590088 264.159607 5338.930176 278.175018 4901.850098 292.190399 3034.929932 292.729126 2870.560059 297.257538 5213.220215 304.190674 3979.679932 306.205811 4830.930176 318.20282 3128.919922 321.257233 32762.890625 332.223022 5213.700195 336.501434 2803.219971 339.267944 51832.160156 343.285095 12104.150391 349.113495 2648.26001 388.045197 3070.22998 396.288269 6622.149902 414.300049 179226.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016291496 PEPMASS=754.522 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Heptadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO8/c1-30(19-22-37(46)44-29-39(49)50)33-20-21-34-41-35(24-26-43(33,34)3)42(2)25-23-32(45)27-31(42)28-36(41)52-40(51)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-38(47)48/h30-36,41,45H,4-29H2,1-3H3,(H,44,46)(H,47,48)(H,49,50)/t30-,31+,32-,33-,34+,35+,36-,41+,42+,43-/m1/s1 INCHIAUX=GYJQWWFMZOEJIQ-LOWWHGSGSA-N PUBMED=GCDCA_BA.mzML:scan:3138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291496 SCANS=10168 50.476849 2164.01001 57.184441 1901.920044 83.835274 2251.899902 92.553192 4182.310059 94.292038 1988.430054 98.021584 3717.75 110.005112 2341.469971 117.305473 2622.830078 121.889587 2403.5 124.164177 2378.360107 134.28862 2367.179932 258.373474 2486.540039 265.89267 2355.23999 298.118439 2324.26001 309.278168 12669.290039 312.359833 2508.419922 323.220215 11225.049805 360.557709 2368.669922 436.281677 5305.379883 454.293457 39520.28125 476.36615 3739.98999 514.811279 2455.830078 627.087891 2912.149902 754.398621 3169.48999 754.523621 45895.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016291498 PEPMASS=749.569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Heptadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCCCCCCCCCCCCCCC(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C43H73NO8/c1-30(19-22-37(46)44-29-39(49)50)33-20-21-34-41-35(24-26-43(33,34)3)42(2)25-23-32(45)27-31(42)28-36(41)52-40(51)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-38(47)48/h30-36,41,45H,4-29H2,1-3H3,(H,44,46)(H,47,48)(H,49,50)/t30-,31+,32-,33-,34+,35+,36-,41+,42+,43-/m1/s1 INCHIAUX=GYJQWWFMZOEJIQ-LOWWHGSGSA-N PUBMED=GCDCA_BA.mzML:scan:3131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291498 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291498 SCANS=10169 50.801781 1820.319946 50.830528 2135.22998 55.055191 3276.719971 59.688709 1957.390015 59.854309 1936.22998 64.310333 2258.22998 67.054993 4139.410156 67.272652 2701.100098 76.040192 29181.339844 79.054764 4995.5 79.89727 2273.820068 81.070587 17519.800781 83.08596 7818.27002 85.065376 4911.75 91.05481 4456.259766 92.54937 11248.030273 92.555656 4068.810059 93.070503 14726.69043 95.086143 20695.369141 97.10154 2430.77002 105.070427 16350.30957 107.085968 23894.679688 109.10183 16120.320312 112.076263 3588.570068 117.069847 2731.469971 119.085854 25699.300781 121.10128 22514.820312 123.091507 3415.370117 123.116783 4505.549805 125.095993 3684.659912 131.085663 10338.209961 133.101288 28312.900391 135.116898 23313.210938 137.09668 2812.830078 143.085724 6485.899902 145.101395 21979.730469 147.117188 34992.808594 149.096725 2777.52002 149.132492 30031.390625 151.112411 4926.299805 156.065689 4791.77002 157.101059 9067.219727 158.081146 39102.761719 159.116653 27170.759766 161.132446 32077.359375 163.111786 19577.380859 163.148346 11324.469727 169.101288 3203.360107 171.116669 7175.459961 173.132233 13955.830078 175.112061 12138.389648 175.148026 37420.191406 177.127594 17033.310547 183.116684 4617.140137 185.132919 17233.839844 187.148224 10441.410156 189.127365 6735.060059 189.163818 23294.880859 191.143082 7441.560059 197.132538 4836.450195 198.111679 2905.610107 199.148224 11614.929688 200.128372 3337.26001 201.163956 79456.109375 203.143433 5683.060059 203.179871 9955.790039 211.14798 12337.509766 212.127884 8289.620117 213.163101 13258.889648 215.145004 4891.160156 215.17923 53335.460938 217.158157 8690.0 217.19664 2977.959961 221.936203 2532.080078 224.12851 7014.77002 225.165222 6412.140137 226.143723 3756.02002 227.179001 7378.069824 229.158936 12532.44043 229.195404 10639.860352 231.173447 3032.280029 238.143738 13020.709961 239.179855 8982.040039 241.193619 4268.620117 243.174515 9863.780273 243.211288 9058.299805 250.144897 4179.27002 252.159225 10052.599609 257.190735 7847.180176 264.159546 7119.870117 265.195038 6309.399902 266.176331 5457.209961 278.174194 6885.569824 292.190094 4723.410156 293.227417 3828.709961 295.24234 3535.280029 297.258026 4357.930176 301.236511 25712.970703 304.189819 8080.120117 311.272644 3884.080078 318.206665 5901.620117 321.257996 53489.75 332.221863 6641.120117 339.268036 92561.8125 396.290771 9719.759766 414.300201 337815.90625 484.414337 3045.280029 544.808655 3380.76001 713.838318 2878.25 END IONS BEGIN IONS TITLE=CCMSLIB00016291501 PEPMASS=746.557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(28-32(43)29-37(42)46)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=ZCHNOBTUAWSPFP-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291501 SCANS=10170 67.054817 3470.76001 76.040047 11640.459961 81.070457 7055.419922 86.095917 2379.070068 89.126717 2755.639893 91.055168 3027.590088 91.101463 2540.370117 92.551117 5700.779785 93.070229 5761.27002 95.08606 7295.810059 105.383209 2296.51001 107.08593 7751.669922 109.101791 3334.060059 119.085823 9768.259766 121.101341 6750.350098 131.085693 5530.279785 133.101196 10751.410156 135.117065 8357.709961 137.096313 2565.600098 145.101471 5238.259766 147.116776 9020.330078 149.132767 6727.689941 158.081223 10886.650391 159.116959 7379.870117 161.132416 6425.52002 163.112183 4817.060059 173.13208 3771.040039 175.111618 2711.590088 175.148178 9647.089844 187.14859 3400.610107 189.163696 3789.449951 199.149277 4455.220215 201.163803 25548.189453 211.14743 4939.5 213.163269 4269.839844 215.179214 13163.450195 238.144043 5304.52002 239.17926 5767.669922 243.174728 3148.850098 248.66423 2685.72998 257.189545 3517.409912 315.25351 3464.879883 321.257843 10674.879883 332.223358 2586.199951 339.267731 24561.990234 383.1763 2819.840088 414.299927 49676.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016291503 PEPMASS=768.54 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(28-32(43)29-37(42)46)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=ZCHNOBTUAWSPFP-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291503 SCANS=10171 50.47681 6644.72998 57.073311 1833.76001 59.049931 5545.410156 60.365761 2384.389893 60.617119 2330.780029 85.392982 5427.930176 92.550789 5297.700195 98.021767 8085.97998 102.03212 2203.350098 106.309959 2470.659912 122.773193 2392.129883 123.091789 3270.629883 130.55278 2810.5 168.07634 2824.27002 334.16391 3220.139893 337.234314 26531.900391 337.309784 4494.609863 378.278107 3428.72998 379.261902 4067.629883 436.283752 8862.799805 454.293152 113479.90625 454.358063 4487.709961 690.520691 3276.459961 768.537842 102659.070312 768.677368 4334.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016291505 PEPMASS=763.584 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycochenodeoxycholic acid_Octadecanedioic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C44H75NO8/c1-31(20-23-38(47)45-30-40(50)51)34-21-22-35-42-36(25-27-44(34,35)3)43(2)26-24-33(28-32(43)29-37(42)46)53-41(52)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-39(48)49/h31-37,42,46H,4-30H2,1-3H3,(H,45,47)(H,48,49)(H,50,51)/t31-,32+,33-,34-,35+,36+,37-,42+,43+,44-/m1/s1 INCHIAUX=ZCHNOBTUAWSPFP-BRDUTZOSSA-N PUBMED=GCDCA_BA.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291505 SCANS=10172 55.055031 2628.310059 58.397121 2148.48999 67.844101 2438.080078 70.774193 2119.100098 73.595093 2381.01001 76.040154 25408.580078 79.054543 4308.910156 81.070419 15904.269531 83.085938 5214.319824 85.065331 4093.169922 91.054626 5076.22998 92.55204 19166.039062 93.070503 13689.849609 95.086128 22038.380859 105.070358 14215.259766 107.0858 22574.160156 109.101883 15084.55957 117.069817 2986.149902 119.085617 21065.380859 121.101311 19420.980469 123.081017 2615.919922 123.091309 5726.529785 123.116768 5059.450195 125.096092 5541.470215 127.483566 3062.310059 131.085098 8303.650391 133.101089 27551.240234 135.079697 3045.110107 135.116684 21405.919922 137.096359 4002.26001 143.085663 3575.040039 145.101227 17013.630859 147.116898 28007.609375 149.095535 3205.669922 149.132401 19674.789062 157.100922 8835.120117 158.070938 3073.199951 158.081421 35437.699219 159.11644 20822.460938 161.132278 27000.580078 163.110977 13294.910156 163.14772 12108.660156 164.281708 2720.159912 164.422409 2921.100098 169.100616 4133.100098 171.116669 4589.330078 173.132202 9356.110352 175.111435 7775.060059 175.147888 30702.859375 177.127457 16847.410156 183.11618 4948.5 183.694 2871.580078 185.132919 12111.330078 187.148087 9283.730469 189.127533 7333.620117 189.163223 10511.129883 191.143127 4962.680176 197.131577 7462.589844 199.148071 11847.429688 200.863113 2692.659912 201.163879 62433.890625 203.142502 4058.48999 203.178711 5722.620117 211.14946 12791.219727 212.127777 6359.27002 213.163467 9291.219727 215.179398 39047.03125 217.15834 7379.589844 225.163269 7474.189941 226.142899 4319.680176 227.178299 7512.779785 229.158661 10061.019531 229.194946 8354.650391 231.174347 6113.899902 238.143631 12120.129883 239.179611 6877.080078 243.174149 7413.97998 243.210968 4495.660156 250.144073 6252.810059 252.158951 6763.779785 257.189392 5922.330078 264.159668 3594.919922 265.193787 2919.780029 278.174103 3620.219971 292.190247 6139.810059 297.255707 4437.120117 304.187866 5340.339844 308.222321 3568.879883 315.253845 17382.339844 321.257172 36565.308594 332.223328 5754.160156 339.267975 66394.601562 396.290344 6300.450195 414.300201 238811.296875 415.301636 3929.120117 621.754395 2885.639893 680.387939 2766.689941 718.712524 3666.850098 770.102234 2955.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016291507 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)C(=O)O[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](O)[C@@H]5[C@@H]6C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-23-33(17-20-51(31,3)39(35)19-22-53(36,38)5)67-49(65)50(66)68-34-18-21-52(4)32(24-34)25-42(57)48-40-14-12-37(54(40,6)43(58)26-41(48)52)30(2)8-16-45(60)56-28-47(63)64/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=RDHYAAIZGGJHJW-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291507 SCANS=10173 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016291509 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](OC(=O)C(=O)O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-24-34(18-21-51(31,3)39(35)19-22-53(36,38)5)67-47(63)28-56-45(60)16-8-30(2)37-12-14-40-48-41(26-43(58)54(37,40)6)52(4)20-17-33(57)23-32(52)25-42(48)68-50(66)49(64)65/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,64,65)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=PPWNZYVLBXWVTR-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291509 SCANS=10174 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016291511 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)C(=O)O[C@@H]5C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]6C[C@H](O)[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@H]7[C@H]56)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-24-34(18-21-51(31,3)39(35)19-22-53(36,38)5)67-49(65)50(66)68-42-25-32-23-33(57)17-20-52(32,4)41-26-43(58)54(6)37(12-14-40(54)48(41)42)30(2)8-16-45(60)56-28-47(63)64/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=HJCOVNHAQANYKB-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291511 SCANS=10175 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016291513 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](O)C[C@@H]8C[C@H](OC(=O)C(=O)O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-23-33(17-20-51(31,3)39(35)19-22-53(36,38)5)67-47(63)28-56-45(60)16-8-30(2)37-12-14-40-48-41(26-43(58)54(37,40)6)52(4)21-18-34(68-50(66)49(64)65)24-32(52)25-42(48)57/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,64,65)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=IDEAXVCPOONNIT-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291513 SCANS=10176 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016291515 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)C(=O)O[C@H]5C[C@H]6[C@@H]([C@H](O)C[C@@H]7C[C@H](O)CC[C@@]76C)[C@@H]6CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-24-34(18-21-51(31,3)39(35)19-22-53(36,38)5)67-49(65)50(66)68-43-26-41-48(42(58)25-32-23-33(57)17-20-52(32,41)4)40-14-12-37(54(40,43)6)30(2)8-16-45(60)56-28-47(63)64/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,63,64)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=BZPTWNGNGWQIMX-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291515 SCANS=10177 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016291518 PEPMASS=953.609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Glycocholic acid_Oxalic acid_glycolithocholic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](OC(=O)C(=O)O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C54H84N2O12/c1-29(7-15-44(59)55-27-46(61)62)36-11-13-38-35-10-9-31-24-34(18-21-51(31,3)39(35)19-22-53(36,38)5)67-47(63)28-56-45(60)16-8-30(2)37-12-14-40-48-41(26-43(54(37,40)6)68-50(66)49(64)65)52(4)20-17-33(57)23-32(52)25-42(48)58/h29-43,48,57-58H,7-28H2,1-6H3,(H,55,59)(H,56,60)(H,61,62)(H,64,65)/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,48+,51+,52+,53-,54-/m1/s1 INCHIAUX=PIENVBGSBVTRRA-XXYYSBFHSA-N PUBMED=GCA_BA.mzML:scan:1987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291518 SCANS=10178 51.645641 2563.050049 52.253941 6241.27002 54.252319 13552.040039 54.25523 139125.40625 54.366692 4261.390137 55.23978 2604.949951 58.19944 2987.419922 64.055809 3121.199951 70.513458 3049.679932 92.547813 14681.879883 92.55455 26053.990234 98.021751 10230.969727 122.072571 6620.279785 174.119537 3519.649902 178.585205 3175.879883 233.408554 3539.850098 395.254883 7379.609863 413.223541 3384.310059 413.266052 148942.5625 452.275269 11984.80957 470.287689 142068.03125 470.355286 5303.209961 488.149475 16749.310547 488.298035 2531895.25 488.444946 16016.230469 489.301453 67258.046875 718.979126 4134.720215 788.071594 5499.640137 831.761536 3790.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016291520 PEPMASS=528.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Deoxycholic Acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H45NO6/c1-17(4-11-28(36)32-19-6-10-26(34)22(15-19)29(37)38)23-8-9-24-21-7-5-18-14-20(33)12-13-30(18,2)25(21)16-27(35)31(23,24)3/h6,10,15,17-18,20-21,23-25,27,33-35H,4-5,7-9,11-14,16H2,1-3H3,(H,32,36)(H,37,38)/t17-,18-,20-,21+,23-,24+,25+,27+,30+,31-/m1/s1 INCHIAUX=QLCGWJXUZVMSLH-SUMDJKQASA-N PUBMED=5asa_8.mzML:scan:3043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291520 SCANS=10179 52.026211 4054.47998 54.700958 52879.128906 55.054951 18885.509766 55.147072 4069.159912 59.955891 4799.700195 67.054863 28377.269531 69.070518 20858.890625 79.054848 39428.941406 81.066032 7527.819824 81.070473 105182.890625 83.085968 27290.039062 85.065132 9735.530273 91.054771 40100.359375 92.552788 44005.078125 93.070374 119509.328125 95.085953 107871.921875 97.065147 7444.370117 97.101486 13814.700195 105.070137 105483.476562 107.0858 165285.921875 108.04464 11900.759766 109.065697 5852.740234 109.10144 100233.5625 111.080566 9343.540039 117.069962 16197.240234 118.177887 4899.379883 119.085663 169233.421875 121.101341 145518.28125 123.080452 10553.580078 123.116837 32333.990234 125.095978 17854.449219 129.06955 7105.140137 131.085449 69885.492188 133.10112 161761.25 135.080292 11739.049805 135.11673 179054.265625 136.03923 186835.6875 136.047012 3682.659912 136.049789 5607.450195 137.096039 10076.099609 143.085556 39874.609375 145.089523 6982.819824 145.101074 132118.78125 147.079803 5492.120117 147.116638 139406.390625 149.096024 28076.580078 149.132416 138897.921875 151.111572 9115.780273 152.022781 9032.209961 152.034103 89876.9375 154.049591 125934.726562 155.085495 9584.589844 157.101212 55309.441406 159.080566 6196.910156 159.116745 141807.015625 161.095642 7258.879883 161.118958 8496.040039 161.132309 160527.0625 163.111328 35444.890625 163.147919 53064.609375 169.100433 35250.769531 171.116653 48643.03125 173.096283 12454.5 173.13237 85233.367188 175.112061 31106.480469 175.147934 85874.59375 177.127319 68317.546875 177.163727 17304.550781 180.028656 21304.070312 183.117172 33628.828125 185.132385 65442.058594 187.112289 14404.019531 187.147934 88991.710938 189.127075 35880.628906 189.163757 51257.269531 190.049622 14851.129883 191.142258 30656.050781 192.065155 43912.929688 195.117279 8978.540039 196.06105 6575.569824 196.125 8313.259766 197.132706 33141.21875 199.148117 67474.148438 201.126022 6514.649902 201.16362 122882.296875 203.14299 60996.371094 203.178909 53023.171875 205.15802 14866.480469 208.06076 27833.400391 211.147903 132871.8125 213.16362 61335.328125 215.144699 13308.349609 215.179169 183869.390625 217.158783 29304.560547 217.194778 14232.570312 218.080994 116309.296875 220.096405 11556.790039 222.07634 7544.549805 225.163467 76489.382812 227.143265 8101.5 227.179688 48249.75 229.158813 122654.90625 229.194244 68033.296875 231.173843 46067.769531 232.097153 16415.410156 236.0914 272635.6875 237.751877 5430.97998 239.178757 55450.699219 241.194702 30106.75 243.173874 67590.429688 243.210297 48126.078125 245.188782 26706.789062 250.106888 41594.378906 251.180511 7018.600098 253.195816 7386.589844 257.188934 45427.738281 262.106995 24548.929688 264.121796 24430.359375 265.195343 14377.469727 267.209595 5524.810059 269.188568 6159.029785 276.122742 28982.330078 278.139618 13482.0 279.210327 7488.810059 281.2258 6804.439941 283.20755 7252.529785 288.122742 15249.379883 290.137451 28439.789062 292.153839 5783.879883 295.241089 66139.671875 297.221191 34578.609375 297.257538 51889.0 301.042999 10924.05957 302.137329 26071.910156 304.153809 12870.519531 311.236176 5435.22998 311.272247 12130.589844 316.154816 20194.160156 318.170746 11668.44043 321.218536 10617.950195 321.257111 279654.40625 328.155243 15195.450195 330.16864 39536.929688 332.1875 7403.299805 339.234711 8698.030273 339.26767 518846.03125 342.16922 15144.019531 344.185699 31335.589844 356.184113 26669.980469 357.280334 20865.650391 358.20108 21532.619141 370.199951 27941.460938 372.216339 13223.540039 382.200287 48336.800781 384.217773 32618.960938 396.216675 31832.349609 398.231384 15391.5 410.232269 27607.210938 422.836548 5249.350098 424.688568 5812.97998 474.301849 27263.589844 492.310242 998119.875 510.322571 17782.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016291522 PEPMASS=544.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Cholic Acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H45NO7/c1-16(4-9-27(37)32-18-5-8-24(34)20(14-18)29(38)39)21-6-7-22-28-23(15-26(36)31(21,22)3)30(2)11-10-19(33)12-17(30)13-25(28)35/h5,8,14,16-17,19,21-23,25-26,28,33-36H,4,6-7,9-13,15H2,1-3H3,(H,32,37)(H,38,39)/t16-,17+,19-,21-,22+,23+,25-,26+,28+,30+,31-/m1/s1 INCHIAUX=UGZBQXQWAHIQQY-TUGRCSLISA-N PUBMED=5asa_8.mzML:scan:2887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291522 SCANS=10180 53.07724 1834.699951 53.864769 1847.01001 54.47694 30084.369141 55.018749 2188.110107 55.055099 15782.19043 57.71682 2027.060059 63.168369 1948.550049 67.055061 13689.389648 67.057907 3058.459961 69.070381 11285.160156 79.054916 19612.449219 81.070534 38355.519531 83.086189 13742.240234 85.065559 12889.709961 91.054733 27945.300781 92.547028 5684.879883 92.553368 9023.519531 93.070412 40634.300781 95.049477 3436.949951 95.080223 3561.159912 95.085991 50308.269531 97.065102 3436.679932 97.101334 11411.44043 100.500641 2177.570068 105.063057 4273.439941 105.070213 94866.132812 106.680847 2200.5 107.085854 77361.5 108.044746 14084.269531 108.940712 2324.149902 109.065071 3817.169922 109.095627 2544.790039 109.101562 37540.410156 110.059837 3871.590088 111.080803 3548.560059 115.054413 2968.879883 117.070084 22692.039062 119.085693 107759.929688 121.064888 3050.189941 121.093361 3197.23999 121.10141 42438.578125 123.080528 12040.209961 123.116814 15920.5 125.095917 8831.330078 125.808609 2379.22998 128.062225 6470.25 129.069962 16357.379883 131.085617 70780.546875 133.091583 4373.049805 133.101212 86501.1875 135.08075 5051.109863 135.11676 37326.109375 136.028595 4006.340088 136.03923 156381.578125 136.048325 6226.129883 137.095932 4431.109863 141.069595 7761.02002 142.077408 11487.730469 143.08548 77617.21875 144.093826 5422.140137 145.101135 111530.9375 145.113174 3605.179932 147.105667 5254.830078 147.116714 64720.769531 149.095871 17321.210938 149.132309 16852.060547 152.034119 101784.90625 152.043076 1600.849976 153.069153 3488.47998 153.857697 2467.219971 154.037247 4877.72998 154.049713 83224.09375 155.085068 26653.140625 156.093094 11928.790039 157.088043 5483.720215 157.10112 135414.265625 158.107117 3183.02002 159.11673 153756.765625 161.095963 4345.25 161.132278 40735.511719 162.018845 3613.419922 162.053726 3754.639893 162.514465 2755.879883 163.111618 11001.040039 163.147797 5234.97998 166.049347 4622.410156 167.085037 5895.649902 168.093231 6763.779785 169.100876 46015.328125 170.108948 12754.030273 171.116745 83504.28125 172.123993 3315.47998 173.095886 4715.640137 173.132355 46948.960938 174.05455 9071.629883 175.111359 17622.009766 175.148026 22072.080078 177.127243 11191.950195 179.085632 7216.899902 180.028778 24302.240234 181.100555 17363.390625 182.108322 4210.180176 183.116653 85525.429688 184.124252 6306.899902 185.096176 39033.140625 185.132187 118051.15625 187.111649 18193.419922 187.147827 33662.179688 189.127045 17678.609375 189.163788 11269.519531 190.049805 11676.400391 191.14328 6383.669922 192.065323 57112.75 193.100708 3338.449951 194.108429 9481.25 195.116821 19542.099609 196.124329 7341.299805 197.132416 40193.511719 198.140152 3067.919922 199.110931 5182.910156 199.14798 149620.078125 201.126892 4512.700195 201.163406 30183.099609 203.142807 9021.419922 204.064392 3571.610107 207.117569 4729.959961 208.060272 22604.050781 209.132309 176391.640625 210.138519 4902.52002 211.147888 56527.910156 213.127838 8038.819824 213.163498 133908.25 213.184906 3454.51001 215.143051 10294.530273 215.179413 16595.960938 217.158203 5940.040039 218.080978 99048.953125 220.096375 9328.860352 221.132751 6376.700195 222.075974 5053.629883 223.147705 38745.179688 225.127716 3546.110107 225.163361 47927.660156 227.142929 161358.734375 227.178345 83771.648438 229.158432 30455.289062 231.174164 7359.069824 232.097 6328.169922 234.112808 3775.129883 235.148712 10709.230469 236.091492 296615.65625 237.163422 29822.919922 239.143936 2961.939941 239.179031 29433.220703 241.158524 28072.679688 241.194916 47663.988281 243.173981 25482.380859 249.163834 10947.719727 250.10759 15238.679688 251.179153 12309.799805 253.158905 5579.379883 253.195236 15142.459961 254.202682 5368.850098 255.173843 26688.130859 257.190155 3794.300049 258.111755 5421.27002 259.653625 2793.23999 260.127502 3233.899902 261.162933 3136.969971 262.106781 19763.529297 263.17868 19399.849609 264.123138 7826.990234 265.194397 7459.319824 267.175079 4752.080078 269.190094 3156.689941 272.128357 3621.179932 276.122711 29219.570312 277.194305 16007.75 278.137695 10496.490234 279.211151 7914.399902 281.188995 10621.480469 281.221466 3981.870117 283.207886 3549.01001 283.24234 3611.179932 288.123291 6147.240234 290.139038 18931.560547 291.20932 3247.110107 293.225494 54963.050781 295.205505 29260.359375 295.24176 63968.160156 296.256073 2896.98999 302.138519 9737.179688 303.663055 3017.0 304.155304 3711.870117 309.188629 2542.199951 309.221558 7075.279785 309.257294 22897.269531 319.202942 6158.080078 319.241669 244364.171875 319.280273 5631.950195 323.164307 3057.540039 328.154694 5171.419922 335.238739 3654.959961 337.252106 491636.84375 338.256439 5009.669922 342.171234 5301.459961 355.263397 24240.130859 362.181702 3478.600098 368.184448 8542.679688 370.199707 3842.679932 378.087921 4256.379883 380.184448 21168.910156 382.201202 16241.730469 394.201385 6410.52002 396.215729 11438.700195 408.214722 3138.399902 410.232086 4392.490234 436.24646 8624.360352 448.248077 6638.990234 462.070038 3315.580078 464.088257 5022.470215 472.284668 19349.089844 480.079803 5372.040039 482.10025 3036.870117 490.064484 14829.790039 490.294617 571806.875 491.296234 6027.890137 498.094421 3561.5 508.078247 21812.720703 508.306152 32658.330078 526.08551 25888.589844 544.095764 6460.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016291524 PEPMASS=512.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Lithocholic Acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO5/c1-18(4-11-28(35)32-20-6-10-27(34)23(17-20)29(36)37)24-8-9-25-22-7-5-19-16-21(33)12-14-30(19,2)26(22)13-15-31(24,25)3/h6,10,17-19,21-22,24-26,33-34H,4-5,7-9,11-16H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,21-,22+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=JIHINLBENABKDP-DOVRWUJXSA-N PUBMED=5asa_8.mzML:scan:3171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291524 SCANS=10181 52.432991 1651.069946 53.25779 1409.689941 55.055141 2206.669922 57.070808 2113.26001 67.055038 4670.549805 69.070686 2029.150024 71.086128 2596.620117 79.05481 4620.629883 80.050133 3515.97998 80.422638 1673.72998 81.070503 13425.860352 82.303284 1996.660034 85.065163 3355.830078 88.663033 2126.719971 89.060341 3559.870117 91.054573 5301.310059 92.550629 9941.25 93.070419 9646.849609 93.810341 2151.699951 95.08606 17699.310547 97.101707 1965.01001 98.060516 2083.120117 105.070107 4136.22998 107.085861 13375.820312 108.04464 25644.759766 109.101288 16535.300781 110.06044 13328.160156 118.153198 2404.310059 119.049553 5530.790039 119.085732 5716.609863 121.06488 2342.310059 121.101067 16750.080078 123.116722 6449.240234 131.085648 4161.600098 133.08609 2562.98999 133.101349 8150.970215 135.116791 24013.279297 136.028671 5542.430176 136.039185 185062.890625 136.049957 5372.430176 136.075073 2562.629883 137.132507 3785.580078 145.101654 3635.189941 147.043228 2796.72998 147.117218 12908.780273 148.049072 2310.360107 148.119751 2305.77002 149.132492 23336.630859 151.111786 4389.52002 151.146851 2406.649902 153.042068 19782.199219 154.049698 728198.3125 157.101776 5384.359863 159.116638 6622.25 161.132278 3403.050049 163.111282 3853.590088 163.147675 16801.919922 167.106537 4008.129883 171.116699 2973.840088 173.132187 3590.27002 174.127777 4916.450195 175.111725 14344.830078 175.130203 3126.060059 175.14711 2980.889893 176.114975 12072.280273 177.112762 2050.23999 177.12706 7149.689941 177.163803 7692.529785 181.121872 4596.779785 182.082169 2828.409912 185.131882 2319.469971 189.163391 6427.759766 191.142883 2778.919922 193.123032 2934.780029 195.13736 12861.490234 199.147629 2866.189941 202.122314 22458.400391 203.108521 3205.0 203.125809 13020.400391 203.179276 7193.910156 209.152817 4487.660156 210.077057 4814.799805 213.163696 5495.759766 217.195862 5472.5 220.133255 7261.990234 221.136673 7968.850098 227.177979 3435.189941 228.085541 3782.209961 230.117599 5920.189941 231.120834 4489.990234 237.183487 2845.26001 248.127975 27663.410156 249.130997 25547.240234 249.184769 6431.47998 263.200226 6879.52002 266.138062 38899.449219 267.141846 41163.761719 323.205536 4056.290039 323.272644 16005.870117 341.282654 11530.099609 359.293884 38576.878906 382.223724 3454.459961 494.329193 3631.780029 512.502197 4308.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016291526 PEPMASS=512.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Lithocholic Acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO5/c1-18(4-11-28(35)32-20-6-10-27(34)23(17-20)29(36)37)24-8-9-25-22-7-5-19-16-21(33)12-14-30(19,2)26(22)13-15-31(24,25)3/h6,10,17-19,21-22,24-26,33-34H,4-5,7-9,11-16H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,21-,22+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=JIHINLBENABKDP-DOVRWUJXSA-N PUBMED=5asa_8.mzML:scan:3115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291526 SCANS=10182 54.073582 1387.130005 54.924782 4636.129883 57.024559 1695.48999 62.974499 1558.25 65.451218 1827.819946 67.054787 5644.549805 76.547432 2179.850098 79.054733 2404.780029 81.070503 14503.950195 83.086067 4520.410156 85.065697 1688.319946 89.059967 7121.240234 89.653801 1912.150024 91.054367 3169.669922 92.415268 1829.550049 92.55024 11297.129883 93.070389 13614.129883 95.085983 17082.099609 105.070061 6076.950195 107.085762 17486.669922 108.044357 5367.950195 109.101341 15994.610352 119.085312 9440.129883 121.101242 19529.560547 123.116783 4901.589844 131.084991 4125.379883 133.085632 5610.850098 133.101044 11675.740234 135.116669 32726.869141 136.029617 3424.320068 136.039215 38577.921875 137.132263 3975.879883 145.100906 8588.25 147.116623 16993.220703 149.096268 2380.620117 149.132339 20628.380859 151.112076 2479.76001 152.034012 7695.540039 154.049698 27781.560547 154.087402 1809.140015 159.116974 11605.080078 161.132446 11870.719727 163.111298 8080.830078 163.147598 12128.360352 163.186172 2210.550049 171.116562 2991.280029 173.132385 9328.490234 175.113129 2263.429932 175.147705 7355.870117 177.112747 3292.639893 177.126923 20248.119141 177.163223 7243.5 180.029495 3148.76001 185.131195 2446.75 187.147873 7560.129883 189.163574 9653.570312 191.142365 10288.089844 192.064972 2068.669922 199.146851 5157.240234 201.16362 6113.339844 203.178726 7288.680176 205.158585 4136.439941 208.061172 3975.939941 213.16304 7575.029785 215.179474 2847.709961 217.194458 6570.859863 218.080612 4693.580078 227.178909 5400.27002 229.195618 3402.469971 231.173477 4989.75 231.208496 3251.22998 232.096909 2220.810059 236.091385 27328.539062 240.220474 2251.449951 241.193863 5429.069824 243.209656 3564.370117 245.189301 2792.179932 250.106979 8028.410156 262.105835 3687.639893 262.581512 1897.609985 264.121307 4242.169922 267.207977 2761.669922 276.123962 2501.689941 278.138855 2247.120117 290.139801 3555.550049 297.256866 4420.75 299.270569 2908.219971 304.154144 6308.870117 316.149994 2515.100098 318.169006 6310.919922 323.272705 34396.148438 327.201477 2501.219971 330.167725 4425.060059 332.186371 4077.030029 341.283356 41925.621094 344.184875 5552.410156 346.199432 2658.189941 358.201019 3077.51001 372.217041 3426.060059 384.214905 4051.090088 412.244354 3603.280029 457.272522 1960.52002 494.325714 80864.117188 512.334961 5638.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016291528 PEPMASS=448.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_eicosanoic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)28-23-20-21-25(29)24(22-23)27(31)32/h20-22,29H,2-19H2,1H3,(H,28,30)(H,31,32) INCHIAUX=VRGCSRLYSDPIJW-UHFFFAOYSA-N PUBMED=5asa_12.mzML:scan:3296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291528 SCANS=10183 54.089378 1355.329956 55.054939 4172.959961 57.06842 2370.100098 57.070751 29446.320312 63.784168 1470.380005 67.054893 6236.290039 69.070549 8451.94043 71.086227 25195.949219 72.48275 1882.869995 80.050148 15777.230469 80.09137 1786.26001 81.070343 10752.860352 83.086227 11048.910156 83.090317 1722.869995 85.101799 20117.539062 86.242859 1949.339966 92.049873 3349.73999 92.549393 7685.299805 92.554909 3295.139893 93.070198 1751.98999 95.085938 22186.910156 97.064873 2321.139893 97.101547 9494.370117 102.826981 2021.369995 108.044662 93268.726562 108.052101 3944.22998 108.629463 2024.869995 109.101387 9881.080078 110.060249 35049.359375 111.044029 4312.129883 111.117012 6175.629883 115.324944 2025.77002 121.10173 2540.719971 123.091812 2182.030029 123.117073 6729.830078 124.095047 1903.800049 125.132729 2069.0 126.054359 2043.099976 136.0392 317546.96875 137.132431 3379.120117 138.054626 12959.799805 149.791779 1764.939941 154.049683 82377.476562 164.033524 8760.75 168.065308 4138.939941 198.514877 1805.689941 206.080963 2886.040039 220.096588 3959.189941 234.112061 6778.419922 248.127335 2992.179932 264.878143 2308.129883 275.272156 2170.590088 290.175507 2397.699951 293.282715 2117.689941 295.298828 3778.379883 332.221466 2003.040039 404.351532 10449.919922 430.330963 23102.949219 448.34137 430285.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016291530 PEPMASS=434.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_nonadecanoic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)27-22-19-20-24(28)23(21-22)26(30)31/h19-21,28H,2-18H2,1H3,(H,27,29)(H,30,31) INCHIAUX=JOOLXUDQICMKRG-UHFFFAOYSA-N PUBMED=5asa_12.mzML:scan:3260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291530 SCANS=10184 55.054981 6829.379883 57.06805 2088.709961 57.070759 45381.53125 58.065849 2173.080078 58.601559 1645.77002 65.039146 2283.02002 67.00621 1834.589966 67.055069 12678.959961 68.966782 1837.969971 69.070686 12615.870117 71.086304 38827.78125 80.050133 22147.060547 80.832481 1661.660034 81.07045 22550.589844 83.086182 19042.039062 85.101791 30665.619141 86.097054 2510.070068 92.04995 7618.430176 92.551323 7702.209961 93.070312 4570.459961 95.086037 38490.5 97.101547 18470.490234 107.085632 3123.51001 108.04467 141560.109375 108.579887 2497.669922 108.69532 1652.469971 109.02858 2194.48999 109.101433 21641.880859 110.060379 62710.769531 111.04435 6079.810059 111.080276 2308.820068 111.11702 10630.980469 121.101387 4798.77002 123.091873 3569.669922 123.116913 10167.25 125.132233 2721.709961 129.102325 53359.601562 133.101105 2075.379883 135.116669 3653.699951 136.039215 502881.96875 137.132263 4291.080078 138.054626 19725.070312 145.302002 1932.98999 149.132141 2855.070068 151.148117 1948.280029 154.049728 134604.53125 164.034225 10160.589844 169.810974 1837.329956 206.080292 5689.810059 220.096039 8366.860352 234.112686 7433.689941 248.127823 5934.810059 260.939606 4484.22998 261.256592 2434.219971 262.144104 7356.899902 276.159241 5845.390137 279.267395 4031.129883 281.283966 7979.759766 290.174866 4108.549805 304.190094 4432.299805 317.999115 4217.310059 318.206635 4454.569824 318.277985 34270.980469 332.223724 3523.120117 346.234192 2703.800049 360.252838 3565.899902 363.05423 2904.51001 363.335663 21948.349609 390.336517 20237.269531 412.37204 2297.290039 416.262848 3937.570068 416.316193 62525.109375 426.935272 2349.27002 429.866882 2151.5 434.20285 4639.540039 434.325989 822152.25 END IONS BEGIN IONS TITLE=CCMSLIB00016291533 PEPMASS=392.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_palmitic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)24-19-16-17-21(25)20(18-19)23(27)28/h16-18,25H,2-15H2,1H3,(H,24,26)(H,27,28) INCHIAUX=LUVHKFQTNDZFRB-UHFFFAOYSA-N PUBMED=5asa_12.mzML:scan:3183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291533 SCANS=10185 52.32547 1653.719971 54.888599 1722.859985 55.054989 6808.509766 55.42469 1591.670044 56.681049 1384.849976 57.07077 38435.761719 67.054993 10770.080078 69.070717 12503.900391 69.572594 1764.51001 71.086258 31685.789062 74.646027 1620.880005 79.054779 2145.780029 80.050049 19507.810547 80.340012 1680.699951 81.070442 19378.519531 83.086197 21675.570312 85.101799 24370.400391 92.049896 6589.990234 92.552101 2840.5 95.080399 2578.820068 95.086014 35678.289062 97.101791 11200.599609 99.117157 1814.920044 107.085793 3008.159912 108.044662 120822.890625 109.028877 2129.320068 109.101433 17679.060547 110.060364 50214.261719 111.044243 3034.879883 111.117371 4032.23999 123.117348 10887.519531 127.594818 1902.410034 129.324219 1638.589966 135.116806 3139.050049 136.0392 467258.75 137.132477 4906.859863 138.05481 21063.830078 141.297745 1823.359985 149.132629 2798.350098 154.049713 120903.320312 164.033844 9643.280273 165.164124 2307.48999 167.202911 1933.599976 192.065811 2904.580078 206.081146 5985.589844 218.471298 1833.839966 219.211029 3887.290039 220.096817 6908.299805 234.111938 8069.509766 237.22113 3018.929932 239.23674 14293.259766 248.12738 6860.549805 262.143402 5104.350098 276.160187 3834.72998 290.174927 2735.47998 304.189209 7149.430176 318.208008 2149.429932 348.289276 16392.080078 374.26828 71412.523438 392.173676 4989.02002 392.27887 728852.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016291535 PEPMASS=504.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_tetracosanoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C31H53NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)32-27-24-25-29(33)28(26-27)31(35)36/h24-26,33H,2-23H2,1H3,(H,32,34)(H,35,36) INCHIAUX=MAMCEYARVJREGI-UHFFFAOYSA-N PUBMED=5asa_12.mzML:scan:3491 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291535 SCANS=10186 55.050812 1468.130005 55.05492 2307.540039 56.041809 3913.919922 56.04475 20743.839844 57.07069 19763.320312 67.054787 3125.149902 69.070518 5999.689941 69.939667 1563.089966 71.086288 19317.589844 80.050079 10126.089844 81.070488 12064.799805 83.085983 7949.660156 85.10183 14827.730469 92.049713 1989.01001 92.55265 4498.080078 93.069946 1990.670044 95.085968 16540.5 97.101532 6248.02002 108.044693 65892.90625 109.101448 7407.47998 110.060272 33086.121094 111.043839 2455.679932 111.116821 5125.740234 121.100899 2034.339966 123.09137 2407.620117 123.117287 2759.959961 136.0392 217393.09375 136.050079 4196.470215 138.054855 8613.870117 141.750137 1859.439941 154.049637 58903.101562 164.034195 3841.02002 220.096649 2907.25 234.111496 4960.279785 240.132736 2163.840088 244.051682 1919.810059 248.127853 3992.23999 317.027008 2046.22998 335.939911 2173.72998 382.836334 2210.889893 385.973694 2260.389893 460.414429 7563.470215 486.391266 16675.660156 504.403961 381806.5 END IONS BEGIN IONS TITLE=CCMSLIB00016291537 PEPMASS=476.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_behenic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C29H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)30-25-22-23-27(31)26(24-25)29(33)34/h22-24,31H,2-21H2,1H3,(H,30,32)(H,33,34) INCHIAUX=ACJITSIONXBTIN-UHFFFAOYSA-N PUBMED=5asa_12.mzML:scan:3381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291537 SCANS=10187 52.93018 20934.400391 55.05497 3193.419922 55.197048 1558.170044 57.070751 18868.839844 59.939949 1516.800049 67.054733 5092.939941 69.070427 5418.25 71.08625 20278.029297 80.049942 8494.120117 81.070312 6785.080078 83.086037 9545.889648 84.081093 1985.050049 85.101753 14374.860352 86.096626 2738.97998 92.049927 2708.679932 92.548622 3040.860107 95.085991 14294.070312 97.10141 7969.870117 100.939583 1656.52002 108.044662 64471.5 109.101532 8610.620117 110.06031 37126.859375 111.043907 2625.290039 111.117363 3948.27002 112.935173 1694.660034 123.091812 4511.740234 123.116653 5054.75 136.0392 226265.796875 137.132568 2128.02002 138.054398 11745.179688 154.049683 56560.410156 164.03447 4878.850098 234.112335 4548.200195 248.128021 3047.570068 262.143524 2666.399902 290.175964 2523.51001 363.068451 1996.949951 432.383331 8393.150391 458.361511 17775.849609 476.372833 406613.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016291539 PEPMASS=434.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_ricinoleic-acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H39NO5/c1-2-3-4-11-14-21(27)15-12-9-7-5-6-8-10-13-16-24(29)26-20-17-18-23(28)22(19-20)25(30)31/h9,12,17-19,21,27-28H,2-8,10-11,13-16H2,1H3,(H,26,29)(H,30,31)/b12-9-/t21-/m1/s1 INCHIAUX=FWQUVHRIOJBGPA-ZDKIGPTLSA-N PUBMED=5asa_12.mzML:scan:3059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291539 SCANS=10188 53.039421 19924.390625 53.644569 22575.640625 54.007221 17081.740234 55.055119 444426.3125 55.55759 17653.740234 56.015888 16801.630859 57.070671 101096.703125 65.039284 27287.460938 67.055023 517369.6875 69.067123 45152.488281 69.070633 705753.5625 71.049294 16486.679688 71.08609 72682.367188 79.054962 228025.84375 80.04998 64608.941406 81.070503 990687.0 81.075363 43909.960938 83.049538 44668.558594 83.081261 32733.230469 83.086128 563443.0 85.065247 27888.169922 85.101562 40949.558594 85.729889 19382.630859 86.096916 71033.75 90.234444 18991.539062 91.054787 172388.765625 92.050133 25838.410156 92.548424 88561.703125 92.554588 49092.46875 93.065071 30757.390625 93.07045 358027.1875 95.04969 24475.929688 95.086014 1198819.875 95.092117 57820.660156 97.065247 116774.578125 97.101631 420311.03125 99.080856 25151.050781 105.070282 249037.296875 106.029602 23432.269531 107.085823 358553.0 108.044701 481534.125 109.065102 39611.941406 109.101471 841508.5625 109.108917 41672.449219 110.060387 146064.765625 111.080681 92346.40625 111.11702 165285.453125 116.129089 21495.660156 118.989128 22587.480469 119.085602 294578.9375 121.101303 377833.6875 123.080994 48329.769531 123.091614 97663.898438 123.116966 472336.4375 125.09613 82960.539062 125.132729 37601.699219 126.055832 36672.710938 129.102264 414058.65625 131.085419 32458.439453 133.101166 325060.90625 134.023514 50456.191406 135.116776 244122.9375 136.03923 3004121.0 137.096512 112411.789062 137.132278 173858.6875 138.054276 60518.261719 139.112488 36573.898438 141.127274 53682.128906 145.102097 21660.660156 146.059982 38948.570312 147.116776 325593.78125 149.132416 189638.28125 151.111755 66116.476562 151.147842 125467.742188 152.034119 1697804.375 152.046722 46564.828125 153.126923 50031.839844 154.049713 1973919.625 155.143112 22739.080078 160.075775 33783.238281 161.132355 272963.0 162.018036 38992.148438 162.054749 71286.546875 163.147903 189268.96875 164.034866 28592.800781 165.127426 66522.773438 165.16333 221384.46875 167.143036 27818.089844 174.055878 29380.009766 175.147842 190018.484375 176.070389 52010.878906 177.126953 24527.910156 177.163788 76242.90625 178.0495 30267.369141 179.142731 30700.939453 179.179535 173306.28125 180.028793 331841.5625 181.1577 23097.890625 189.164154 102993.101562 190.050125 83292.257812 190.085938 28423.689453 192.066254 45406.839844 193.158813 25641.529297 203.179993 43909.160156 204.065353 269028.8125 206.081406 37511.949219 208.060501 98678.140625 217.194229 26668.339844 218.080917 315531.8125 219.209961 101957.15625 220.063431 24574.759766 220.096268 58322.460938 221.226654 93309.367188 222.075882 294601.53125 230.080109 29939.679688 232.096817 331601.25 234.114136 45479.5 236.0914 414713.3125 243.209824 30292.179688 244.09697 26088.140625 245.226074 558193.1875 246.112305 168784.453125 248.09169 42886.691406 250.10672 518046.5 258.112793 53331.460938 260.127533 125663.117188 261.221863 50443.761719 262.106995 93768.382812 262.145813 27874.710938 263.039001 22351.189453 263.236603 485040.625 264.122894 391002.15625 272.127747 40785.671875 274.142639 82101.429688 276.123627 192709.71875 278.138 349013.09375 288.159424 70870.953125 290.138763 159680.890625 292.153931 365499.46875 302.175385 71010.71875 304.153931 119903.359375 304.187592 22018.050781 306.169464 226879.953125 314.17804 32610.910156 316.18869 42282.671875 318.169922 96756.0 318.278564 332017.40625 320.185394 256680.140625 322.763824 23258.25 332.184723 114618.523438 334.200409 230052.28125 346.201111 72796.742188 348.216125 121730.203125 360.216736 83620.296875 363.33609 215956.984375 380.257019 46242.03125 398.268494 246579.34375 416.278992 1271434.375 434.380005 272579.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016291541 PEPMASS=418.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_oleic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-21-18-19-23(27)22(20-21)25(29)30/h9-10,18-20,27H,2-8,11-17H2,1H3,(H,26,28)(H,29,30)/b10-9- INCHIAUX=NWIRSHIHTZESJE-KTKRTIGZSA-N PUBMED=5asa_12.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291541 SCANS=10189 51.838032 8504.919922 53.039551 8105.799805 55.055119 212877.671875 57.068439 9884.290039 57.070759 128068.46875 57.196049 8334.769531 59.485901 9144.75 66.284569 9648.370117 67.055054 104713.28125 67.404991 9911.139648 69.070663 443394.625 69.074432 21451.949219 71.049751 16373.519531 71.057907 8468.200195 71.083092 9781.179688 71.086342 105384.90625 79.054932 66444.382812 80.050102 90004.390625 81.07048 227846.71875 83.049393 11455.44043 83.086128 375247.03125 85.065483 13501.919922 85.101913 96312.523438 91.054657 23905.560547 92.049873 32588.179688 92.548714 56231.800781 92.555061 20280.769531 93.033607 11262.679688 93.070343 134821.1875 95.085999 321103.8125 95.090797 6602.049805 95.092056 10911.219727 97.065376 87499.070312 97.101624 354687.90625 99.080917 12818.660156 105.06987 11028.080078 107.085831 134665.71875 108.044708 597741.625 109.028259 10620.160156 109.101601 213157.578125 110.060333 208532.203125 111.080757 88899.1875 111.117073 153750.6875 113.096291 13071.280273 119.08567 13956.990234 121.101433 212733.328125 122.06015 51949.601562 123.091873 22225.550781 123.117027 98640.679688 125.096199 53748.929688 125.132446 34026.660156 126.055389 9756.830078 127.111923 11826.009766 129.752167 9994.040039 133.101456 17458.960938 134.023422 25456.009766 134.060379 11980.30957 135.106934 7083.049805 135.11676 199738.421875 135.141083 12736.540039 136.039246 2367249.5 137.132553 28451.400391 138.054794 90218.859375 139.11171 55317.269531 139.148102 12674.120117 147.116928 21774.769531 148.075943 33011.621094 149.132462 162487.609375 151.147995 30014.380859 152.021545 23411.230469 152.034134 784436.1875 152.046982 21833.099609 152.069748 17042.119141 153.127258 27531.320312 154.031158 15793.740234 154.049728 998896.6875 160.075653 12491.410156 161.132217 10842.480469 162.018692 24620.150391 162.055603 21376.289062 163.14798 72196.8125 164.034363 54891.03125 164.070496 15814.230469 165.163956 37656.5 166.085846 12379.55957 167.142899 25239.310547 176.070541 31240.390625 177.16362 46204.53125 178.048721 26845.179688 180.028961 189260.0625 181.158722 17869.279297 190.049576 35033.101562 190.086792 11252.05957 191.179077 18712.609375 192.064911 17967.650391 192.1017 18300.949219 195.174896 26778.699219 204.065262 129017.398438 205.19487 17199.0 206.081207 31447.449219 208.060806 54699.53125 218.08078 160107.25 218.115906 16764.509766 220.097275 38590.71875 222.075729 151841.9375 232.096985 143224.765625 234.112213 36709.800781 236.091476 224654.046875 245.22554 11993.75 246.112518 119171.046875 247.242142 155539.40625 248.127579 44295.089844 250.106857 289441.0 260.127777 102815.226562 262.145477 22712.539062 263.235931 13878.849609 264.122711 260475.984375 265.252228 141576.984375 274.143616 66419.671875 274.178558 16604.580078 276.160156 24046.769531 278.138519 222733.015625 288.159058 69349.546875 288.191711 21786.070312 290.174866 17962.169922 292.154541 157029.71875 302.174744 35750.78125 302.208344 11711.589844 304.191315 23917.490234 306.169403 140640.21875 316.190491 23922.529297 318.205078 21035.720703 320.185181 167304.171875 330.20755 36486.171875 334.201233 130341.921875 344.221313 27855.669922 348.216461 119557.476562 362.231934 116168.546875 372.287903 26692.630859 374.30249 13904.0 376.244354 54812.140625 376.289917 13237.709961 382.271271 57878.699219 396.358582 13020.480469 400.230743 20320.849609 400.283936 378097.71875 418.294708 1605618.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291543 PEPMASS=418.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_oleic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-21-18-19-23(27)22(20-21)25(29)30/h9-10,18-20,27H,2-8,11-17H2,1H3,(H,26,28)(H,29,30)/b10-9- INCHIAUX=NWIRSHIHTZESJE-KTKRTIGZSA-N PUBMED=5asa_12.mzML:scan:3186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291543 SCANS=10190 50.16045 1400.319946 55.019032 1917.780029 55.055119 34413.691406 57.070709 29339.160156 64.405243 1794.430054 65.039131 2094.679932 66.184967 1632.319946 67.05497 17792.929688 69.034317 1924.390015 69.070602 72921.890625 69.074387 3044.699951 71.049957 2147.649902 71.086319 17068.330078 79.054878 13114.129883 80.050102 16675.699219 81.065987 3018.790039 81.070488 40285.449219 83.049599 3778.080078 83.081177 3815.469971 83.086113 59012.710938 85.101707 11732.209961 87.456131 2064.790039 91.054451 3217.439941 92.049927 3196.01001 92.552567 7703.939941 93.070328 24578.679688 95.04937 2145.909912 95.08593 51053.570312 97.065193 14530.429688 97.10157 51238.929688 99.080757 2193.209961 105.069702 2506.5 107.085823 19272.140625 108.044647 97902.84375 108.052101 4015.899902 109.064484 2116.409912 109.10144 30790.310547 110.060318 31605.490234 111.044601 2993.350098 111.080719 13155.370117 111.11702 24298.689453 119.085587 3797.419922 121.101227 32332.5 122.060257 7256.359863 123.117104 13981.160156 125.096184 9111.459961 125.133034 4769.02002 126.055351 3526.189941 133.101044 4533.919922 134.023682 3287.679932 135.116669 32022.480469 136.039185 352018.21875 137.0961 2407.840088 137.132187 6281.950195 138.054688 11727.969727 139.111588 5896.359863 146.05899 2694.76001 147.116348 3393.47998 148.075714 5654.359863 149.132126 17635.980469 151.148361 5569.52002 152.034058 172567.28125 152.046738 4937.209961 153.127655 3781.47998 154.049652 163326.765625 161.132538 2950.459961 162.018097 4751.910156 162.054825 5017.290039 162.090225 2671.600098 163.14743 9507.900391 164.034348 6858.990234 165.163864 1953.22998 167.130234 1987.380005 167.143097 3850.689941 175.147247 2381.570068 176.070221 3601.25 177.163773 7668.049805 178.049622 2502.469971 180.028915 31090.279297 181.158554 4310.850098 188.10611 2237.47998 190.049759 5306.939941 191.179672 4321.72998 192.065155 3010.709961 196.059067 2503.189941 204.064575 11935.700195 204.103195 2107.540039 205.195221 2163.25 206.080917 4532.459961 206.118073 2042.800049 208.059952 5208.410156 218.08078 12888.55957 220.096283 5285.52002 222.075836 36870.308594 222.489914 2032.849976 232.096817 12610.299805 234.111938 7036.330078 236.091339 48943.710938 236.114395 3047.48999 246.111496 11632.400391 247.241501 18530.070312 248.128876 5530.700195 250.107193 54193.441406 250.132645 4031.120117 260.127869 6480.02002 262.143677 3512.350098 264.122803 38603.710938 264.316864 1895.76001 265.252014 21730.820312 274.143158 5778.72998 276.158173 2207.780029 278.138245 35469.019531 288.159943 3793.72998 288.193207 1944.969971 290.174957 2179.219971 292.15387 25903.199219 298.178558 2268.870117 302.176117 3578.300049 304.190308 3209.199951 306.169281 19673.359375 316.191284 3147.300049 320.185059 20719.210938 322.66037 2187.22998 330.205566 3376.47998 334.199493 17927.779297 344.22113 2608.659912 348.215729 15570.849609 362.231415 14463.919922 372.288635 4468.169922 376.246948 5657.029785 376.28775 4230.259766 382.273163 8038.620117 400.283905 32264.330078 418.294556 216756.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016291545 PEPMASS=418.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_oleic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-21-18-19-23(27)22(20-21)25(29)30/h9-10,18-20,27H,2-8,11-17H2,1H3,(H,26,28)(H,29,30)/b10-9- INCHIAUX=NWIRSHIHTZESJE-KTKRTIGZSA-N PUBMED=5asa_12.mzML:scan:3697 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291545 SCANS=10191 51.69965 1316.849976 67.958977 1462.069946 69.07061 2648.22998 81.070923 1477.660034 92.549339 8231.30957 97.101318 1759.709961 132.836517 1637.680054 136.038864 10052.679688 152.034058 5056.180176 154.049652 5730.240234 166.877731 1574.560059 172.809845 1796.76001 418.293152 5486.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016291547 PEPMASS=474.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_erucic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C29H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)30-25-22-23-27(31)26(24-25)29(33)34/h9-10,22-24,31H,2-8,11-21H2,1H3,(H,30,32)(H,33,34)/b10-9- INCHIAUX=AWKGNNLLPADXFC-KTKRTIGZSA-N PUBMED=5asa_12.mzML:scan:3295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291547 SCANS=10192 52.703899 3742.290039 52.706268 8802.639648 53.349281 1462.810059 53.605808 1619.0 55.055149 16851.689453 57.070728 13397.990234 60.942181 1611.310059 61.317791 1490.640015 67.05497 9884.660156 69.067162 2468.77002 69.070641 37750.660156 71.086357 12303.480469 79.054703 5163.919922 79.588013 1737.880005 80.050148 9176.280273 81.066704 2276.969971 81.070534 21823.619141 83.049744 2379.790039 83.086113 36985.039062 85.101669 8538.360352 91.27346 1665.900024 92.551781 10283.379883 93.070686 12281.80957 95.085991 29316.539062 97.06514 7318.509766 97.101547 29885.269531 107.085899 9545.780273 108.044647 55187.101562 109.101471 13804.660156 110.060417 24477.490234 111.080788 5093.680176 111.116882 13052.879883 121.101547 16415.650391 122.060043 3181.820068 123.091461 3851.72998 123.116898 10619.530273 125.095818 5783.859863 125.132408 3667.48999 130.454346 2069.889893 133.101135 2352.879883 133.65062 1786.839966 135.116867 15865.580078 136.039185 218979.78125 137.132202 3437.909912 138.054886 8758.889648 139.111679 5153.120117 148.075485 3572.870117 149.13237 11006.919922 152.034073 62967.429688 152.069275 2375.469971 153.127258 4009.51001 154.049713 116888.382812 161.132812 2509.27002 162.055176 3130.330078 163.148453 6399.649902 164.033829 4522.450195 176.070908 3174.310059 177.163574 3967.850098 180.028839 15026.969727 204.065674 5103.75 205.193741 2263.060059 206.080765 5170.279785 208.059937 6442.830078 209.190796 2932.820068 218.081497 4432.589844 219.209747 3238.5 220.096695 3594.0 222.075531 21558.890625 232.096283 6570.029785 234.112381 2863.330078 236.091507 23589.300781 246.113144 4503.100098 250.106827 30901.919922 260.128571 2855.040039 264.123077 30565.380859 274.144165 4053.820068 278.138611 25643.830078 290.174347 2140.040039 292.15448 21835.210938 302.176788 3727.47998 302.210632 2399.51001 303.304657 11611.540039 306.169312 21745.820312 316.191498 3173.23999 320.185455 21965.849609 321.314484 13156.070312 334.20047 19431.699219 348.216583 16804.400391 358.275604 2553.389893 362.231506 11932.580078 376.24823 14463.759766 390.262939 14303.80957 404.278503 8523.919922 418.294769 12227.30957 428.353333 4360.990234 432.307709 3659.620117 438.335938 5826.759766 456.346161 21581.419922 474.357086 174552.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016291549 PEPMASS=414.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_linolenic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)26-21-18-19-23(27)22(20-21)25(29)30/h3-4,6-7,9-10,18-20,27H,2,5,8,11-17H2,1H3,(H,26,28)(H,29,30)/b4-3+,7-6+,10-9+ INCHIAUX=MDSQEEZIIQSBBG-IUQGRGSQSA-N PUBMED=5asa_12.mzML:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291549 SCANS=10193 51.817341 2143.030029 53.039391 3773.620117 55.018749 2374.97998 55.052959 2077.669922 55.055111 27185.699219 56.309639 2252.879883 57.070591 5482.149902 57.431759 2215.01001 58.908562 1988.339966 59.70961 2138.550049 60.26561 2176.669922 65.039383 4547.5 66.869301 2530.02002 67.055023 141572.140625 67.058434 1761.380005 68.108131 2317.530029 69.067146 2703.449951 69.07061 39374.839844 71.086212 3181.189941 77.039169 2563.560059 79.054878 62534.058594 80.04995 9790.160156 81.070488 228822.390625 81.074867 3165.22998 83.081947 2896.399902 83.086113 30387.179688 85.065063 5842.819824 87.091988 12267.370117 89.026283 3050.959961 91.054817 31405.400391 92.552002 15173.070312 93.064438 3461.610107 93.070358 102833.320312 95.049477 10642.480469 95.085953 245002.359375 95.091103 4055.719971 97.065102 9195.959961 97.101547 16975.400391 99.08078 6267.75 105.070183 38192.96875 107.078339 3026.300049 107.085793 88132.953125 108.044647 46030.339844 109.064957 6710.819824 109.10144 150553.171875 109.109062 6634.509766 110.060204 19678.769531 111.080322 5109.299805 111.116737 3760.409912 117.070129 13736.55957 119.085617 44095.390625 121.101311 95436.351562 123.080063 2870.100098 123.116859 78703.632812 123.3974 2757.969971 125.095886 5858.939941 129.102005 4331.970215 130.10553 6294.569824 131.085464 39990.730469 132.21196 2724.73999 133.101212 35935.269531 135.080185 4213.75 135.116714 80315.0625 136.039185 326631.4375 136.047134 5614.75 136.049973 7366.680176 137.095764 7386.899902 137.132477 31189.009766 138.054733 5529.240234 139.111404 4509.970215 145.101257 41019.769531 147.116745 38855.578125 149.095978 12531.25 149.121216 5226.990234 149.132385 59432.429688 151.111755 5170.259766 151.148422 12946.160156 152.034119 133823.640625 152.043533 2250.469971 152.046631 2861.810059 153.126648 7034.839844 154.049698 197500.8125 154.060043 2558.169922 159.116852 33600.300781 161.132385 33596.378906 162.018616 4895.040039 162.055161 6962.529785 163.111572 12132.639648 163.147964 41295.679688 165.126999 9068.379883 165.162842 3002.300049 173.132263 34903.480469 174.05394 3499.060059 175.147919 12540.480469 176.070511 3406.620117 177.127151 6292.609863 177.16362 29449.210938 179.142731 4191.759766 180.028915 24584.300781 187.147888 23834.109375 190.049438 4736.97998 191.142776 7166.620117 201.163467 8472.910156 202.084076 3053.98999 204.065216 10330.009766 205.159012 6719.680176 208.060211 9388.820312 217.193909 4848.100098 218.080872 13715.509766 219.176041 5740.620117 219.210449 10606.900391 220.096863 4161.990234 222.075974 32105.230469 231.210831 2961.709961 232.096222 10245.599609 233.225616 13420.44043 236.09137 41031.210938 243.210464 44297.660156 244.095947 5052.390137 246.111404 6926.589844 248.091461 4550.47998 250.107635 39351.679688 260.126862 5497.060059 261.221008 148879.71875 261.249023 4553.930176 262.107117 10625.349609 264.122223 36455.839844 274.143616 4331.379883 276.122803 8296.679688 278.138031 36998.691406 286.142334 3010.830078 288.162903 3128.959961 290.137299 19007.869141 292.153839 37224.558594 302.138245 3026.030029 304.154572 13308.669922 304.185364 2796.969971 306.169586 28150.109375 318.168213 11831.620117 320.185425 17739.130859 332.18457 12017.349609 334.19873 5894.669922 344.180939 3218.47998 358.199371 5513.370117 396.254242 5704.27002 414.263489 31255.689453 414.401093 3156.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016291551 PEPMASS=436.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_12-hydroxy-stearic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H41NO5/c1-2-3-4-11-14-21(27)15-12-9-7-5-6-8-10-13-16-24(29)26-20-17-18-23(28)22(19-20)25(30)31/h17-19,21,27-28H,2-16H2,1H3,(H,26,29)(H,30,31) INCHIAUX=KWRIPRJJWUGJKK-UHFFFAOYSA-N PUBMED=5asa_12.mzML:scan:3092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291551 SCANS=10194 53.039539 17741.679688 55.055149 289838.5625 57.070782 194807.515625 58.06329 27628.550781 58.066021 455119.5625 67.055061 201111.09375 69.067047 37237.460938 69.070663 552323.6875 71.086319 167512.34375 72.081482 89383.921875 73.568092 17953.419922 77.177788 19342.009766 79.054848 109230.476562 80.050308 106463.296875 81.070557 351304.21875 83.049507 34923.441406 83.086182 525635.375 84.045052 20067.060547 84.081398 2519605.75 84.086647 55150.210938 85.076637 373051.375 85.101822 96773.898438 86.097023 3328808.5 86.100906 74770.367188 86.636063 25460.970703 91.054901 38322.960938 92.050232 32696.490234 92.550987 54469.671875 93.070328 212164.765625 95.085999 484070.0 97.065292 131264.546875 97.101669 471167.8125 99.080673 33098.941406 105.070732 24067.689453 107.085892 185028.015625 108.044693 840143.4375 109.101578 322780.34375 110.06031 294543.0 111.080452 99905.828125 111.091988 27952.759766 111.117081 256150.21875 113.107452 40218.460938 119.120903 19366.0 121.101334 282125.71875 122.060532 32295.130859 123.117043 150317.1875 125.096313 91424.679688 125.13279 89714.640625 126.055069 34938.96875 129.102264 37060.28125 133.101486 24904.660156 134.023911 69591.6875 135.116806 291275.78125 136.039261 3616269.0 137.132706 71276.320312 138.054688 119003.476562 139.111938 56535.570312 148.075546 31943.060547 149.13237 227983.734375 150.054855 35483.808594 151.14772 49554.949219 152.03418 1234344.375 152.046921 30703.080078 153.127731 50999.511719 154.039352 26065.699219 154.049744 1472866.875 156.149506 2333470.25 161.132477 26612.070312 162.018677 60076.269531 162.05542 26153.919922 163.148376 115997.648438 164.03389 93502.296875 165.163574 52435.789062 167.143341 41911.609375 176.070053 39660.550781 177.163727 73926.757812 178.050095 35698.589844 180.029083 243595.75 181.158981 46704.011719 190.050278 59402.960938 191.179871 47996.441406 192.065506 30856.380859 195.174408 25151.880859 204.065414 180952.671875 205.194687 43107.359375 206.081207 38576.878906 208.060654 72264.703125 218.080948 220430.921875 220.096771 34673.390625 222.075607 215448.015625 232.09668 225716.515625 233.537491 22626.140625 234.112 56944.980469 236.091537 328626.84375 245.224213 26880.089844 246.11264 194013.9375 247.241928 321191.5 248.128418 50975.710938 250.107208 352392.75 260.127991 157874.953125 264.123108 319561.28125 265.25238 340763.25 274.143585 106724.289062 274.180511 41670.011719 278.138245 273943.34375 288.159668 78603.40625 292.15387 273408.75 302.174164 44402.699219 306.170013 237157.53125 308.328979 32142.820312 316.191956 58226.050781 320.184998 203328.484375 320.29895 25062.5 322.346161 30920.160156 330.205414 53236.980469 334.200897 222083.625 344.222351 30180.369141 348.216003 224921.453125 362.231903 177209.9375 372.287628 41929.480469 376.246613 84940.21875 376.287567 37717.289062 382.273438 73342.703125 391.988068 22047.470703 400.284454 624731.125 400.324493 14332.530273 418.294708 5441865.5 436.42923 48061.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016291553 PEPMASS=348.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-tridecenoic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC=CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C20H29NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19(23)21-16-13-14-18(22)17(15-16)20(24)25/h11-15,22H,2-10H2,1H3,(H,21,23)(H,24,25) INCHIAUX=KCNYECVANHRPJM-UHFFFAOYSA-N PUBMED=5asa_12.mzML:scan:3109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291553 SCANS=10195 53.03944 2834.169922 54.94717 2761.100098 55.018799 55279.691406 55.05513 56920.179688 56.333 2534.570068 57.07058 10631.540039 65.039413 3665.870117 67.054916 24047.019531 69.070663 114599.898438 71.086159 7861.540039 74.288544 3602.070068 77.143333 3085.560059 78.868736 2950.580078 79.054993 21426.460938 81.070518 34652.238281 83.049843 6760.5 83.081352 6154.069824 83.086197 117394.546875 85.0653 4746.950195 85.101639 8279.780273 92.548927 15104.650391 92.555168 5887.5 93.070396 28067.410156 95.085953 71369.953125 96.324341 3227.330078 97.065193 26223.830078 97.095543 5077.970215 97.101669 112795.0625 99.080917 6094.560059 107.086021 28436.519531 108.044662 12664.459961 109.101501 29006.699219 110.060127 14067.589844 111.08078 16405.439453 111.117073 39150.589844 121.101303 69860.679688 125.096153 8525.480469 125.1325 6347.549805 135.117004 33046.960938 136.029648 5976.609863 136.039276 68861.59375 139.111694 6093.970215 152.034775 3716.409912 154.049469 14303.929688 162.055054 3802.790039 164.034424 4351.77002 177.163971 29744.339844 190.049133 7131.490234 195.174286 444996.0 208.061264 5908.410156 218.080246 4993.859863 236.791321 3450.76001 304.226501 17135.949219 330.165771 7680.240234 330.205994 252911.34375 348.130432 5393.799805 348.216553 1117254.625 END IONS BEGIN IONS TITLE=CCMSLIB00016291555 PEPMASS=350.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_tridecanoic-acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19(23)21-16-13-14-18(22)17(15-16)20(24)25/h13-15,22H,2-12H2,1H3,(H,21,23)(H,24,25) INCHIAUX=RCQWIJRQJSJNRC-UHFFFAOYSA-N PUBMED=5asa_12.mzML:scan:3115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291555 SCANS=10196 50.21302 1949.589966 55.055031 5987.370117 55.689098 2255.97998 56.05022 3284.060059 56.32399 2322.409912 57.06842 3064.959961 57.070789 39347.058594 58.982819 2017.0 67.054916 10705.540039 69.070534 9736.610352 71.086327 36500.210938 80.050133 16944.150391 81.070419 20029.650391 83.086273 12123.75 85.064987 2169.449951 85.10154 21305.779297 87.556931 2757.060059 92.050056 5709.97998 92.547096 5989.52002 92.553452 9129.769531 95.085991 46575.480469 97.101608 20799.960938 108.044693 97238.609375 108.052063 5177.830078 109.101402 24148.009766 109.263992 2265.580078 110.060364 50212.839844 111.117043 6476.25 121.10128 4654.589844 123.091873 3800.030029 123.116859 17223.509766 126.055267 3092.090088 135.117081 4297.759766 136.03923 508043.8125 137.132233 4099.009766 138.054749 23088.029297 144.267273 2338.310059 154.049728 129555.679688 164.034576 13699.799805 165.028839 2343.179932 177.164108 6716.359863 192.064117 3161.179932 195.174606 7427.370117 197.190353 38269.789062 206.081512 7156.399902 220.096817 5897.549805 234.112366 9214.589844 234.136536 2434.879883 248.128067 5902.540039 262.143524 2710.409912 276.160889 4583.359863 294.753082 2643.320068 306.241669 22247.330078 332.221497 135496.171875 350.232086 752534.9375 350.301331 22274.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016291557 PEPMASS=434.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_12-hydroxy-octadec-9-enoic-acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CC=CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H39NO5/c1-2-3-4-11-14-21(27)15-12-9-7-5-6-8-10-13-16-24(29)26-20-17-18-23(28)22(19-20)25(30)31/h9,12,17-19,21,27-28H,2-8,10-11,13-16H2,1H3,(H,26,29)(H,30,31) INCHIAUX=FWQUVHRIOJBGPA-UHFFFAOYSA-N PUBMED=5asa_12.mzML:scan:3059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291557 SCANS=10197 53.039421 19924.390625 53.644569 22575.640625 54.007221 17081.740234 55.055119 444426.3125 55.55759 17653.740234 56.015888 16801.630859 57.070671 101096.703125 65.039284 27287.460938 67.055023 517369.6875 69.067123 45152.488281 69.070633 705753.5625 71.049294 16486.679688 71.08609 72682.367188 79.054962 228025.84375 80.04998 64608.941406 81.070503 990687.0 81.075363 43909.960938 83.049538 44668.558594 83.081261 32733.230469 83.086128 563443.0 85.065247 27888.169922 85.101562 40949.558594 85.729889 19382.630859 86.096916 71033.75 90.234444 18991.539062 91.054787 172388.765625 92.050133 25838.410156 92.548424 88561.703125 92.554588 49092.46875 93.065071 30757.390625 93.07045 358027.1875 95.04969 24475.929688 95.086014 1198819.875 95.092117 57820.660156 97.065247 116774.578125 97.101631 420311.03125 99.080856 25151.050781 105.070282 249037.296875 106.029602 23432.269531 107.085823 358553.0 108.044701 481534.125 109.065102 39611.941406 109.101471 841508.5625 109.108917 41672.449219 110.060387 146064.765625 111.080681 92346.40625 111.11702 165285.453125 116.129089 21495.660156 118.989128 22587.480469 119.085602 294578.9375 121.101303 377833.6875 123.080994 48329.769531 123.091614 97663.898438 123.116966 472336.4375 125.09613 82960.539062 125.132729 37601.699219 126.055832 36672.710938 129.102264 414058.65625 131.085419 32458.439453 133.101166 325060.90625 134.023514 50456.191406 135.116776 244122.9375 136.03923 3004121.0 137.096512 112411.789062 137.132278 173858.6875 138.054276 60518.261719 139.112488 36573.898438 141.127274 53682.128906 145.102097 21660.660156 146.059982 38948.570312 147.116776 325593.78125 149.132416 189638.28125 151.111755 66116.476562 151.147842 125467.742188 152.034119 1697804.375 152.046722 46564.828125 153.126923 50031.839844 154.049713 1973919.625 155.143112 22739.080078 160.075775 33783.238281 161.132355 272963.0 162.018036 38992.148438 162.054749 71286.546875 163.147903 189268.96875 164.034866 28592.800781 165.127426 66522.773438 165.16333 221384.46875 167.143036 27818.089844 174.055878 29380.009766 175.147842 190018.484375 176.070389 52010.878906 177.126953 24527.910156 177.163788 76242.90625 178.0495 30267.369141 179.142731 30700.939453 179.179535 173306.28125 180.028793 331841.5625 181.1577 23097.890625 189.164154 102993.101562 190.050125 83292.257812 190.085938 28423.689453 192.066254 45406.839844 193.158813 25641.529297 203.179993 43909.160156 204.065353 269028.8125 206.081406 37511.949219 208.060501 98678.140625 217.194229 26668.339844 218.080917 315531.8125 219.209961 101957.15625 220.063431 24574.759766 220.096268 58322.460938 221.226654 93309.367188 222.075882 294601.53125 230.080109 29939.679688 232.096817 331601.25 234.114136 45479.5 236.0914 414713.3125 243.209824 30292.179688 244.09697 26088.140625 245.226074 558193.1875 246.112305 168784.453125 248.09169 42886.691406 250.10672 518046.5 258.112793 53331.460938 260.127533 125663.117188 261.221863 50443.761719 262.106995 93768.382812 262.145813 27874.710938 263.039001 22351.189453 263.236603 485040.625 264.122894 391002.15625 272.127747 40785.671875 274.142639 82101.429688 276.123627 192709.71875 278.138 349013.09375 288.159424 70870.953125 290.138763 159680.890625 292.153931 365499.46875 302.175385 71010.71875 304.153931 119903.359375 304.187592 22018.050781 306.169464 226879.953125 314.17804 32610.910156 316.18869 42282.671875 318.169922 96756.0 318.278564 332017.40625 320.185394 256680.140625 322.763824 23258.25 332.184723 114618.523438 334.200409 230052.28125 346.201111 72796.742188 348.216125 121730.203125 360.216736 83620.296875 363.33609 215956.984375 380.257019 46242.03125 398.268494 246579.34375 416.278992 1271434.375 434.380005 272579.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016291559 PEPMASS=438.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Quercetin (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)c1 INCHI=InChI=1S/C22H15NO9/c23-10-2-4-13(25)12(6-10)22(30)32-16-5-9(1-3-14(16)26)21-20(29)19(28)18-15(27)7-11(24)8-17(18)31-21/h1-8,24-27,29H,23H2 INCHIAUX=PVQVRBIDDRGGHY-UHFFFAOYSA-N PUBMED=5asa_4.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291559 SCANS=10198 69.054916 1321.630005 76.360603 1684.640015 80.049561 3371.929932 80.531563 1618.930054 85.460991 1573.180054 91.028488 1567.540039 92.546982 3806.469971 92.553162 6782.339844 108.044693 7933.790039 120.455147 1579.920044 121.027817 1882.280029 126.054398 2679.469971 136.02858 2312.129883 136.039139 62755.519531 137.023148 3312.219971 153.017883 5067.359863 165.018005 2831.959961 229.04921 4539.140137 257.044861 2448.429932 271.070953 3242.669922 303.014252 4067.179932 303.049316 102333.5625 303.078827 1994.75 END IONS BEGIN IONS TITLE=CCMSLIB00016291561 PEPMASS=438.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Quercetin (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O)cc2O)c1 INCHI=InChI=1S/C22H15NO9/c23-10-2-3-13(25)12(6-10)22(30)32-16-4-1-9(5-14(16)26)21-20(29)19(28)18-15(27)7-11(24)8-17(18)31-21/h1-8,24-27,29H,23H2 INCHIAUX=MQEVJHYYNHELNU-UHFFFAOYSA-N PUBMED=5asa_4.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291561 SCANS=10199 69.054916 1321.630005 76.360603 1684.640015 80.049561 3371.929932 80.531563 1618.930054 85.460991 1573.180054 91.028488 1567.540039 92.546982 3806.469971 92.553162 6782.339844 108.044693 7933.790039 120.455147 1579.920044 121.027817 1882.280029 126.054398 2679.469971 136.02858 2312.129883 136.039139 62755.519531 137.023148 3312.219971 153.017883 5067.359863 165.018005 2831.959961 229.04921 4539.140137 257.044861 2448.429932 271.070953 3242.669922 303.014252 4067.179932 303.049316 102333.5625 303.078827 1994.75 END IONS BEGIN IONS TITLE=CCMSLIB00016291564 PEPMASS=297.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C14H20N2O5/c1-16(2,3)8-10(7-13(18)19)21-14(20)11-6-9(15)4-5-12(11)17/h4-6,10H,7-8,15H2,1-3H3,(H-,17,18,19,20) INCHIAUX=YBPHRHLKOCIPQS-UHFFFAOYSA-N PUBMED=5asa_4.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291564 SCANS=10200 53.44553 1093.98999 55.299911 1241.430054 58.06588 7350.359863 60.035931 1175.25 60.08136 4159.77002 73.326317 1353.560059 74.756973 1398.640015 75.578217 1319.089966 85.028641 2996.040039 86.096992 49637.851562 88.493881 1531.040039 92.547432 4984.299805 92.553917 5698.209961 94.205406 1347.670044 102.091553 3831.040039 103.054947 1633.030029 108.044296 2536.179932 132.044235 2060.399902 136.0392 15741.780273 142.133743 31120.390625 145.884766 1416.959961 146.060104 3675.840088 152.033722 4019.590088 154.049667 3012.27002 154.133453 5257.97998 156.14975 2120.870117 158.059753 1834.170044 170.16478 1958.859985 174.054474 8618.980469 177.054153 2286.810059 196.119141 2613.350098 199.191559 5859.299805 202.049408 10128.150391 220.060059 100602.203125 224.149948 9207.019531 238.070496 341372.25 238.120392 1892.589966 247.790207 1523.380005 252.181 17573.519531 279.132904 1966.709961 297.14389 26707.410156 297.2388 31207.880859 END IONS BEGIN IONS TITLE=CCMSLIB00016291566 PEPMASS=297.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(CC(=O)[O-])OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C14H20N2O5/c1-16(2,3)8-10(7-13(18)19)21-14(20)11-6-9(15)4-5-12(11)17/h4-6,10H,7-8,15H2,1-3H3,(H-,17,18,19,20) INCHIAUX=YBPHRHLKOCIPQS-UHFFFAOYSA-N PUBMED=5asa_4.mzML:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291566 SCANS=10201 58.065781 6615.140137 60.081581 8160.029785 64.788239 1245.910034 72.431831 1310.359985 85.028831 4734.529785 86.096977 57872.300781 89.597778 1350.079956 92.550552 3229.459961 102.091431 3993.060059 103.054604 1421.589966 108.04467 3524.949951 119.077393 1486.75 130.064896 2679.570068 132.044159 2411.669922 134.058975 1455.880005 136.039185 24709.480469 142.133804 25186.189453 146.060013 4071.040039 152.03389 7699.689941 152.118439 2030.900024 154.049591 4430.959961 154.097198 1748.150024 154.133682 4027.860107 156.149384 1596.189941 158.059326 2593.070068 162.622849 1801.439941 163.124619 2663.530029 170.165131 1924.469971 174.054703 9455.830078 177.053818 2677.040039 180.005234 1535.380005 192.065903 2369.620117 192.661194 2351.679932 196.119781 1693.040039 199.191238 4736.200195 202.049896 16452.410156 209.092194 1573.319946 220.060089 130447.59375 224.150177 8559.650391 238.070587 464220.46875 252.181198 16856.75 279.133911 4141.950195 297.144287 39891.238281 297.238861 27003.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016291568 PEPMASS=594.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Advantame (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCCc1ccc(OC)c(OC(=O)c2cc(N)ccc2O)c1 INCHI=InChI=1S/C31H35N3O9/c1-41-26-13-10-20(16-27(26)43-30(39)22-17-21(32)11-12-25(22)35)9-6-14-33-23(18-28(36)37)29(38)34-24(31(40)42-2)15-19-7-4-3-5-8-19/h3-5,7-8,10-13,16-17,23-24,33,35H,6,9,14-15,18,32H2,1-2H3,(H,34,38)(H,36,37)/t23-,24-/m0/s1 INCHIAUX=ZEFRBYBSOFSFTO-ZEQRLZLVSA-N PUBMED=5asa_4.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291568 SCANS=10202 50.391472 1874.790039 50.625919 1634.719971 58.065868 3556.639893 66.461441 1715.0 83.649887 2062.26001 84.044708 7338.819824 90.728737 1873.290039 92.551468 7675.919922 94.594193 1975.859985 96.26944 1999.22998 102.055367 24871.859375 120.080643 4884.02002 128.105988 1920.920044 132.080429 5900.620117 136.039093 5069.47998 137.059464 8911.839844 180.101624 4176.870117 185.580536 2024.869995 192.101532 14823.910156 197.084473 2034.839966 204.470001 1897.130005 208.132874 10421.530273 234.112793 5210.419922 249.124176 2743.370117 252.122986 14211.019531 331.5112 2226.629883 343.16394 2401.810059 369.143066 4213.209961 399.190582 6522.509766 441.2034 2114.899902 455.120758 1968.599976 459.213379 29399.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016291570 PEPMASS=441.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Capsaicin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C25H32N2O5/c1-17(2)8-6-4-5-7-9-24(29)27-16-18-10-13-22(23(14-18)31-3)32-25(30)20-15-19(26)11-12-21(20)28/h6,8,10-15,17,28H,4-5,7,9,16,26H2,1-3H3,(H,27,29)/b8-6+ INCHIAUX=KNXOWIKKSHMDQQ-SOFGYWHQSA-N PUBMED=5asa_4.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291570 SCANS=10203 55.309059 1444.530029 68.010139 1507.27002 74.914322 1726.119995 76.729782 1767.920044 80.04995 4509.97998 90.977112 4161.490234 92.551819 2494.429932 108.044632 13688.370117 117.293907 1463.530029 126.054657 4091.800049 136.028534 4301.910156 136.039139 148239.109375 136.047684 2538.030029 136.049866 3612.649902 137.059509 42776.691406 163.075287 2027.790039 170.153839 5021.799805 171.551544 1673.109985 177.22583 1853.27002 212.170044 1665.73999 213.876328 1810.859985 269.45401 1718.359985 306.205872 4037.939941 331.785095 1590.780029 369.999756 2034.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016291572 PEPMASS=438.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Quercetin (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)c1 INCHI=InChI=1S/C22H15NO9/c23-10-2-4-13(24)12(6-10)22(30)31-11-7-16(27)18-17(8-11)32-21(20(29)19(18)28)9-1-3-14(25)15(26)5-9/h1-8,24-27,29H,23H2 INCHIAUX=MESUOCZAZHJZBG-UHFFFAOYSA-N PUBMED=5asa_4.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291572 SCANS=10204 69.054916 1321.630005 76.360603 1684.640015 80.049561 3371.929932 80.531563 1618.930054 85.460991 1573.180054 91.028488 1567.540039 92.546982 3806.469971 92.553162 6782.339844 108.044693 7933.790039 120.455147 1579.920044 121.027817 1882.280029 126.054398 2679.469971 136.02858 2312.129883 136.039139 62755.519531 137.023148 3312.219971 153.017883 5067.359863 165.018005 2831.959961 229.04921 4539.140137 257.044861 2448.429932 271.070953 3242.669922 303.014252 4067.179932 303.049316 102333.5625 303.078827 1994.75 END IONS BEGIN IONS TITLE=CCMSLIB00016291574 PEPMASS=331.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-Hydroxyhippuric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2cccc(C(=O)NCC(=O)O)c2)c1 INCHI=InChI=1S/C16H14N2O6/c17-10-4-5-13(19)12(7-10)16(23)24-11-3-1-2-9(6-11)15(22)18-8-14(20)21/h1-7,19H,8,17H2,(H,18,22)(H,20,21) INCHIAUX=LYMHWIIMKOXGFB-UHFFFAOYSA-N PUBMED=5asa_4.mzML:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291574 SCANS=10205 59.91975 1509.430054 80.050034 19377.839844 82.771446 1893.189941 84.081177 1594.609985 86.097183 2638.639893 92.551071 7583.720215 107.049332 22649.029297 108.044647 219553.359375 109.0289 2482.27002 110.060799 3353.870117 111.044083 12288.509766 118.028938 12221.280273 119.013107 2262.449951 121.028503 281193.5625 121.038193 3103.649902 121.041351 3953.5 126.054604 2057.149902 129.102905 2495.399902 136.039169 393000.15625 137.042755 2500.709961 146.023575 36500.589844 148.038681 1735.670044 150.05484 41698.589844 154.049744 62758.621094 164.033966 150851.296875 168.065613 13395.480469 170.164719 4200.410156 178.035522 2033.26001 178.049591 97901.617188 197.071152 5153.950195 208.544632 2098.389893 225.06575 5950.200195 253.061005 3064.159912 271.07193 4577.140137 272.075104 2138.050049 281.055054 51721.140625 293.432068 1829.689941 299.065765 226417.515625 313.049744 2538.689941 313.081024 124970.078125 317.076385 438241.125 331.011719 4274.959961 331.061188 14745.549805 331.091766 829151.875 331.17334 5077.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016291576 PEPMASS=438.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Quercetin (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2cc(O)cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c23)c1 INCHI=InChI=1S/C22H15NO9/c23-10-2-4-13(25)12(6-10)22(30)32-17-8-11(24)7-16-18(17)19(28)20(29)21(31-16)9-1-3-14(26)15(27)5-9/h1-8,24-27,29H,23H2 INCHIAUX=RIWLRSOILAMSHW-UHFFFAOYSA-N PUBMED=5asa_4.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291576 SCANS=10206 69.054916 1321.630005 76.360603 1684.640015 80.049561 3371.929932 80.531563 1618.930054 85.460991 1573.180054 91.028488 1567.540039 92.546982 3806.469971 92.553162 6782.339844 108.044693 7933.790039 120.455147 1579.920044 121.027817 1882.280029 126.054398 2679.469971 136.02858 2312.129883 136.039139 62755.519531 137.023148 3312.219971 153.017883 5067.359863 165.018005 2831.959961 229.04921 4539.140137 257.044861 2448.429932 271.070953 3242.669922 303.014252 4067.179932 303.049316 102333.5625 303.078827 1994.75 END IONS BEGIN IONS TITLE=CCMSLIB00016291578 PEPMASS=438.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Quercetin (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)c1 INCHI=InChI=1S/C22H15NO9/c23-10-2-4-13(25)12(6-10)22(30)32-21-19(29)18-16(28)7-11(24)8-17(18)31-20(21)9-1-3-14(26)15(27)5-9/h1-8,24-28H,23H2 INCHIAUX=WOZLHGFJTCYZFC-UHFFFAOYSA-N PUBMED=5asa_4.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291578 SCANS=10207 69.054916 1321.630005 76.360603 1684.640015 80.049561 3371.929932 80.531563 1618.930054 85.460991 1573.180054 91.028488 1567.540039 92.546982 3806.469971 92.553162 6782.339844 108.044693 7933.790039 120.455147 1579.920044 121.027817 1882.280029 126.054398 2679.469971 136.02858 2312.129883 136.039139 62755.519531 137.023148 3312.219971 153.017883 5067.359863 165.018005 2831.959961 229.04921 4539.140137 257.044861 2448.429932 271.070953 3242.669922 303.014252 4067.179932 303.049316 102333.5625 303.078827 1994.75 END IONS BEGIN IONS TITLE=CCMSLIB00016291580 PEPMASS=544.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Cholic Acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H45NO7/c1-16(4-9-27(37)32-18-5-8-24(34)20(14-18)29(38)39)21-6-7-22-28-23(15-26(36)31(21,22)3)30(2)11-10-19(33)12-17(30)13-25(28)35/h5,8,14,16-17,19,21-23,25-26,28,33-36H,4,6-7,9-13,15H2,1-3H3,(H,32,37)(H,38,39)/t16-,17+,19-,21-,22+,23+,25-,26+,28+,30+,31-/m1/s1 INCHIAUX=UGZBQXQWAHIQQY-TUGRCSLISA-N PUBMED=5asa_16.mzML:scan:2883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291580 SCANS=10208 54.47694 2048946.375 55.05489 814023.3125 57.07056 262251.6875 67.055077 1008570.3125 69.070381 799537.9375 77.040077 180149.328125 79.054893 1397850.75 81.070473 2816186.25 83.049347 278891.8125 83.086189 898227.0 85.065117 694286.125 91.054749 1740994.5 92.551353 1575529.625 93.070358 3454929.5 95.049599 230168.453125 95.085953 3109489.5 97.064903 293083.71875 97.101349 813640.875 105.063141 283259.15625 105.070183 6038705.5 107.085777 4776755.5 108.044579 897277.375 109.064499 236653.28125 109.10141 2019474.5 110.060349 224364.59375 111.080513 244042.6875 117.069946 1532261.875 119.076973 231736.0 119.085663 6450613.5 121.101349 2629219.25 123.080917 953125.1875 123.117279 927750.3125 125.09623 472323.28125 128.061584 249209.0 129.069733 1431637.625 131.076096 256856.296875 131.085541 4487560.5 133.091553 278498.6875 133.101181 5744324.0 134.023972 215069.484375 135.080444 244070.859375 135.11673 2504386.75 136.028641 343840.21875 136.0392 12315328.0 136.047684 163911.359375 136.05014 296523.03125 137.096054 455240.1875 138.053482 222911.75 141.069595 348972.375 141.903824 199273.15625 142.077393 742310.4375 143.085449 4794548.5 144.093521 493195.46875 145.089371 370928.375 145.101074 7858417.5 146.060165 187473.796875 147.080673 251507.125 147.105621 331486.5 147.116684 4551915.5 149.095612 1045302.3125 149.13205 1181079.125 152.034103 6005023.5 154.049713 5093423.0 154.076859 217314.78125 155.08548 1630084.75 156.093094 679738.8125 157.088058 393808.125 157.101059 8815742.0 158.108719 219174.34375 159.116669 11307846.0 159.127197 151524.21875 160.847702 202266.640625 161.096054 357085.96875 161.132263 3098688.0 162.018326 479584.15625 162.054398 340927.03125 163.111084 843928.75 163.147964 365316.5625 164.033783 212918.59375 165.127304 399507.84375 167.085114 533943.9375 168.093781 233496.390625 169.100937 3248467.75 170.108627 500435.03125 171.116623 5805290.0 173.095856 508206.03125 173.132294 2776625.25 174.054611 1005539.875 175.111282 1444085.5 175.148193 1577812.75 177.127197 971692.4375 179.086044 314662.09375 180.028702 1484393.875 181.100754 1008580.0625 182.109055 323715.15625 183.116638 5773707.5 184.124985 273541.625 185.096268 2597798.0 185.132187 8802737.0 187.111771 1187182.875 187.147751 2670750.25 189.127411 973623.3125 189.163467 558887.5625 190.049332 709906.75 191.143204 483171.65625 191.788086 184882.390625 192.06546 3522173.5 193.100769 426874.28125 194.108139 453949.375 195.116699 1232908.5 196.123932 427743.21875 196.829834 188788.609375 197.132492 2916401.25 198.139404 292684.15625 199.112106 328101.96875 199.129074 348306.625 199.147888 9517895.0 199.929855 179317.359375 201.127014 278670.46875 201.163239 2133037.0 203.143021 845463.625 203.177826 216959.921875 204.06456 417091.0625 207.11673 522829.0625 208.060516 1268510.75 209.132217 12054831.0 210.14093 371254.0 211.14801 4548400.0 213.127792 514630.0625 213.163391 9189310.0 215.142731 579334.875 215.179047 1349889.625 216.101578 274822.75 217.158432 491888.46875 218.080887 11388147.0 220.096725 567127.5 221.132233 382488.40625 222.076126 445234.75 223.14769 2122761.25 225.12886 274557.0 225.163406 4044181.5 227.142929 10872792.0 227.178329 5657018.5 229.158646 1953292.0 229.193787 216467.375 231.174133 686565.25 232.096069 640806.5625 235.145828 872919.0625 236.0914 16548051.0 237.163574 2146192.5 239.142807 273111.65625 239.179199 2314495.5 241.158768 1790744.5 241.194763 2961822.75 243.174255 1799708.5 244.097015 389877.34375 245.189117 270322.875 248.15332 199859.953125 249.163544 794501.75 250.105682 990327.625 251.179733 1054222.875 253.158432 330281.96875 253.194901 855903.5 255.17421 1426089.875 255.209625 298848.40625 258.112 476491.5625 262.107544 929941.5 263.180298 1165294.0 264.123566 325949.03125 265.195129 555908.4375 267.173248 323592.84375 269.189697 436121.4375 272.127472 223039.703125 274.107361 303215.3125 276.12262 2218287.0 277.193542 1129886.75 278.140381 324289.25 279.209564 440736.25 281.189545 756768.75 281.223419 208456.0 283.240845 292149.25 288.123535 335818.875 290.138153 1079007.125 291.20993 372524.625 293.225952 3685413.25 295.205292 1613472.375 295.241547 4190320.25 302.138885 707988.5625 304.154907 354544.25 309.223236 408753.3125 309.257446 1311328.625 316.153687 270981.28125 319.203339 474448.8125 319.241516 15015177.0 328.152618 522948.125 330.170563 352765.8125 337.251984 35512168.0 342.170044 323160.75 344.182892 234022.40625 355.26178 1026669.0 356.18634 278196.5 368.184204 505064.65625 380.184662 1583747.125 382.201935 1028018.1875 384.214325 295580.71875 394.200684 341550.46875 396.216187 783338.3125 436.246674 431650.59375 448.249359 375995.40625 472.281464 1262111.875 490.294342 37288524.0 508.305603 1898426.125 526.318237 352179.0625 571.520874 192756.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016291582 PEPMASS=561.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Cholic Acid (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H45NO7/c1-16(4-9-27(37)32-18-5-8-24(34)20(14-18)29(38)39)21-6-7-22-28-23(15-26(36)31(21,22)3)30(2)11-10-19(33)12-17(30)13-25(28)35/h5,8,14,16-17,19,21-23,25-26,28,33-36H,4,6-7,9-13,15H2,1-3H3,(H,32,37)(H,38,39)/t16-,17+,19-,21-,22+,23+,25-,26+,28+,30+,31-/m1/s1 INCHIAUX=UGZBQXQWAHIQQY-TUGRCSLISA-N PUBMED=5asa_16.mzML:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291582 SCANS=10209 52.910648 3853.639893 54.476879 99097.640625 55.055149 22925.199219 56.477909 12343.629883 61.311489 4054.530029 67.055107 27451.429688 69.070259 19403.619141 70.131958 3940.25 79.054916 27136.400391 81.070557 76801.84375 83.0858 18244.910156 85.065224 28893.259766 91.05481 44949.910156 92.551437 27385.869141 93.06514 5758.140137 93.070351 78501.617188 95.049423 5313.669922 95.080513 7079.200195 95.085968 95804.546875 97.06485 7646.680176 97.101433 24217.439453 105.063164 7246.830078 105.070229 152778.765625 107.085869 144474.671875 108.04425 13336.639648 109.064873 9516.129883 109.095657 4602.330078 109.101471 60659.820312 110.059311 4738.859863 111.080299 10315.469727 117.07 40493.910156 119.085693 165632.4375 121.093307 6417.569824 121.10125 84810.242188 122.571259 7406.0 123.080727 25244.019531 123.11702 30444.740234 125.095673 14369.629883 126.09111 5372.5 129.070084 25300.800781 129.101913 11417.730469 130.077332 5578.52002 131.075928 6881.970215 131.085526 117365.929688 133.091507 7391.290039 133.101089 132310.671875 135.080002 10353.339844 135.116943 66141.273438 136.03923 291374.46875 136.049835 8672.269531 137.09549 13026.089844 141.069519 13332.549805 142.077408 14910.330078 143.074036 5051.200195 143.085434 116830.039062 144.093033 13215.360352 145.089462 8070.879883 145.101074 208817.78125 146.060608 5562.529785 147.116714 115294.21875 149.095825 22520.310547 149.132477 31091.779297 151.718643 4398.379883 152.034195 133175.1875 154.049728 124465.046875 155.085464 40000.289062 156.093155 16665.410156 157.101135 239830.28125 158.108109 5419.540039 159.081055 7303.52002 159.116714 314139.5 161.095673 10850.480469 161.132339 87532.75 162.018433 12141.860352 163.111893 20979.289062 163.148102 12989.120117 165.126938 8291.330078 166.049118 4744.689941 167.085327 6548.209961 167.466202 5241.240234 168.092667 5926.080078 169.100998 88064.179688 170.108826 16206.349609 171.116699 162227.234375 172.124649 6986.680176 173.095535 13803.209961 173.118317 5651.700195 173.132339 76251.703125 174.054581 15097.709961 175.111389 35656.550781 175.148071 41599.128906 177.126511 20345.490234 179.085052 10266.669922 180.028885 36420.96875 181.101105 31168.289062 183.116745 137449.015625 184.123505 10185.280273 185.096054 68870.15625 185.132339 227566.40625 187.112122 28322.220703 187.148132 68033.34375 189.127167 28138.740234 189.163589 27069.349609 190.050003 22090.970703 191.143036 9388.490234 192.065201 106781.867188 193.101547 11201.290039 194.109177 18348.960938 195.117188 33905.769531 196.124542 14139.75 197.132431 82466.882812 198.141144 5357.330078 199.111053 14566.139648 199.128952 7894.089844 199.148071 280182.6875 199.163315 3727.179932 199.16748 5091.720215 201.126862 9369.700195 201.163818 60684.210938 203.142593 14385.530273 203.179199 5713.22998 204.064331 11001.860352 207.116852 9706.089844 208.060043 47048.039062 208.124481 8129.370117 209.132217 313866.71875 210.139816 12738.230469 211.128784 9155.629883 211.147797 133344.59375 213.129044 10063.349609 213.163528 240339.546875 213.178436 4782.720215 213.184448 6239.379883 215.14299 20807.119141 215.179123 39217.71875 217.158432 10952.259766 218.059555 7691.310059 218.080963 220719.796875 220.096603 11793.969727 221.13205 7921.560059 222.07634 15521.009766 222.140869 4955.830078 223.130051 6551.830078 223.148071 66678.65625 225.163513 98630.273438 227.142899 302668.5625 227.178314 167120.625 229.158112 58134.890625 231.173828 18105.580078 232.095825 12089.349609 234.113129 9239.679688 235.148117 21279.779297 236.091461 542887.875 237.163605 54533.710938 239.17897 55855.308594 241.158508 50836.011719 241.194611 92362.226562 243.17424 46829.898438 244.096863 7885.049805 245.189316 7464.290039 246.112488 7343.419922 249.16449 19915.240234 250.106827 34112.511719 251.18042 21361.449219 253.159103 8506.469727 253.194778 32037.800781 254.20401 5810.220215 255.174149 41778.660156 255.209885 10552.599609 257.187866 9530.490234 258.111664 11180.639648 260.128235 8032.850098 262.10672 27092.980469 263.179565 37445.570312 264.122345 19688.560547 265.194946 15688.879883 267.174042 10432.820312 267.207825 7580.25 269.188385 9119.360352 276.122589 58667.058594 277.194763 20418.800781 278.138275 12517.889648 279.209564 13401.900391 281.190186 20095.859375 281.223785 9171.519531 283.205475 7248.029785 283.240082 8078.470215 288.122986 10852.769531 290.138397 36931.320312 291.208984 10243.080078 293.22583 109734.65625 295.204987 54249.089844 295.241425 125788.210938 302.138763 12574.169922 304.21521 4960.600098 309.220764 10482.950195 309.256989 38971.660156 316.153931 10830.669922 317.224823 7243.680176 319.241577 483490.25 319.280548 10245.490234 328.154358 17309.900391 330.169769 9667.540039 337.252045 1104902.875 342.170929 9226.129883 355.262665 40168.609375 362.176605 6664.609863 368.185303 12188.129883 380.184692 44959.261719 382.200989 25027.910156 394.200012 17274.619141 396.217102 22265.630859 403.952576 4671.589844 408.215027 6394.140137 414.333496 5491.970215 428.351257 10847.040039 436.245636 14062.959961 437.718994 4910.129883 439.897186 4817.600098 446.363434 18884.720703 448.248901 11183.049805 472.28299 45127.789062 490.294617 1804151.25 490.440186 10681.530273 491.296143 12725.580078 508.227203 8078.950195 508.305389 259047.265625 526.31543 38310.351562 544.324707 10521.299805 561.475037 56040.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016291584 PEPMASS=528.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Deoxycholic Acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H45NO6/c1-17(4-11-28(36)32-19-6-10-26(34)22(15-19)29(37)38)23-8-9-24-21-7-5-18-14-20(33)12-13-30(18,2)25(21)16-27(35)31(23,24)3/h6,10,15,17-18,20-21,23-25,27,33-35H,4-5,7-9,11-14,16H2,1-3H3,(H,32,36)(H,37,38)/t17-,18-,20-,21+,23-,24+,25+,27+,30+,31-/m1/s1 INCHIAUX=QLCGWJXUZVMSLH-SUMDJKQASA-N PUBMED=5asa_16.mzML:scan:3011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291584 SCANS=10210 54.130211 91270.226562 54.70076 1761119.875 55.018539 136118.890625 55.05505 528538.625 60.01833 110484.226562 67.055031 1092486.625 69.070503 650510.25 70.064346 99823.96875 72.000999 89228.6875 79.054893 1363614.0 81.070511 2725952.75 83.049606 142010.96875 83.086212 1084779.375 85.064857 260650.578125 86.989304 105812.429688 91.050049 119645.90625 91.054626 1469474.5 92.547729 770741.625 92.554321 544410.8125 93.070374 3182052.5 95.048973 142094.921875 95.085999 3350672.5 95.167992 99892.9375 97.064934 134966.453125 97.101593 628941.5625 105.070236 3569098.25 107.085854 5377084.0 108.044197 467277.40625 109.064636 321960.09375 109.094559 204218.578125 109.101402 3005623.75 110.05941 147416.90625 111.080406 274491.0625 117.069557 422478.90625 118.599564 121082.03125 119.085747 5119332.0 121.06469 135851.46875 121.101334 4198992.0 123.08007 476902.375 123.089363 149787.03125 123.116417 918412.25 125.096336 759722.0 129.06929 296882.4375 131.085541 1837232.0 133.101166 5000324.5 134.024872 132943.6875 135.080078 427995.4375 135.106171 179685.78125 135.11676 5516557.5 136.03923 5935428.0 137.095612 252021.359375 137.132446 123581.257812 143.085342 1200867.25 144.092926 143917.453125 145.101013 3823418.75 147.080261 171810.234375 147.11673 5407902.5 147.128632 166136.3125 149.096237 1019573.6875 149.132401 4111944.0 150.664612 106392.023438 151.110992 137958.046875 152.034149 3165415.0 154.049759 3619825.0 155.085327 529486.9375 155.945526 107545.320312 157.101318 1590942.125 159.103409 213383.6875 159.11673 5223671.5 161.095474 229320.140625 161.132278 5060748.0 163.111679 1120711.625 163.147964 1451750.875 165.127258 112213.953125 169.101151 1412253.0 171.116562 1312202.875 173.09642 255754.5625 173.132248 2839873.75 174.054657 226015.46875 175.111938 1024717.75 175.147995 2842291.0 177.127228 2469569.5 177.163177 488857.84375 178.049774 156072.5 180.029007 790426.5 181.099289 156468.109375 183.116791 1020889.75 185.132492 2570760.5 187.111252 467162.625 187.147964 3223615.0 187.16452 182779.921875 189.127243 1157932.375 189.163712 1816605.5 190.048721 526196.625 191.142563 1194514.875 191.17984 121930.109375 192.065475 1257048.75 195.117157 137266.1875 196.124405 440490.375 197.132156 1086192.875 199.147919 2041311.875 201.127121 227848.390625 201.145676 213993.328125 201.16362 3705819.0 202.087173 124683.820312 203.143036 1868214.0 203.179276 1190919.75 204.064987 231577.265625 205.158096 578389.125 208.060303 936291.9375 209.132523 210528.0 210.137817 131599.0 211.147873 4082649.5 211.168335 174128.234375 212.154297 166634.515625 213.163589 1949518.25 215.14325 485120.96875 215.179169 6258360.0 215.200714 170315.671875 217.158737 1471902.625 217.193848 630678.25 218.080978 4327887.5 219.174744 160819.8125 220.095825 298929.65625 222.073837 126713.578125 225.163437 2492536.75 227.143112 152346.484375 227.179031 1735498.625 229.158722 3442290.0 229.194427 2309308.25 231.173904 1391447.75 232.097702 554234.0625 236.091385 8145591.5 236.110245 127225.65625 239.17894 1578645.25 241.194687 1067102.125 243.173965 2025819.625 243.210388 1513607.125 244.096497 168969.921875 245.190369 568060.375 246.112839 242238.359375 250.107117 1356932.375 251.178253 297122.875 253.194122 350515.375 254.20311 125061.9375 255.210739 186180.78125 257.189667 1452913.875 262.107574 869826.875 264.122009 641984.9375 265.194672 533357.0 271.205933 170042.578125 272.127441 147968.0625 274.108459 123570.203125 276.122864 1006287.0 278.137848 437507.84375 279.209869 305707.78125 279.809204 103133.320312 283.205872 257230.28125 288.122772 498419.6875 290.138245 1075860.375 295.241669 2175394.5 297.220886 1026749.5 297.257202 1671861.0 302.139282 849138.75 304.154572 578195.0 311.23642 254339.375 311.272491 426328.84375 316.15271 612427.6875 318.169464 234166.8125 321.257202 8434446.0 328.153748 443416.9375 330.169464 1519760.5 337.316345 127546.609375 339.267761 15272011.0 340.266479 129964.820312 342.169434 514198.90625 344.186127 1068594.75 356.184937 1155354.875 357.277283 288014.84375 357.457703 116751.992188 358.201019 813803.3125 368.184875 132522.140625 370.200928 714255.6875 372.217102 333878.09375 382.200806 1733645.375 384.216675 1085057.375 386.230225 241625.1875 394.832306 120335.226562 396.216003 1129919.5 398.232483 471370.21875 410.231812 875604.5625 412.248016 164490.734375 422.229309 152439.84375 424.248383 165633.015625 436.242401 138961.421875 474.30014 816082.125 492.310303 30492748.0 493.312836 463434.28125 510.317474 708399.625 END IONS BEGIN IONS TITLE=CCMSLIB00016291586 PEPMASS=528.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Deoxycholic Acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H45NO6/c1-17(4-11-28(36)32-19-6-10-26(34)22(15-19)29(37)38)23-8-9-24-21-7-5-18-14-20(33)12-13-30(18,2)25(21)16-27(35)31(23,24)3/h6,10,15,17-18,20-21,23-25,27,33-35H,4-5,7-9,11-14,16H2,1-3H3,(H,32,36)(H,37,38)/t17-,18-,20-,21+,23-,24+,25+,27+,30+,31-/m1/s1 INCHIAUX=QLCGWJXUZVMSLH-SUMDJKQASA-N PUBMED=5asa_16.mzML:scan:3702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291586 SCANS=10211 54.700729 132457.015625 55.054749 20557.730469 57.070572 5964.140137 59.719231 4553.470215 67.055061 54962.480469 68.527252 4335.959961 69.070686 31183.050781 74.881012 4592.120117 79.054932 53359.289062 81.070534 126898.640625 83.049309 4985.47998 83.086288 38587.539062 85.06472 13952.44043 85.832787 4612.029785 91.054718 68626.226562 92.550133 51763.011719 93.070374 144892.34375 95.04921 8161.600098 95.085983 138453.703125 97.06456 5337.490234 97.101112 18439.400391 105.070251 150643.328125 107.085861 226644.53125 108.043983 17730.160156 109.064468 11013.019531 109.101486 126352.546875 110.059792 6842.569824 111.080254 10031.950195 117.06945 20482.080078 119.08567 214826.96875 121.101257 173823.4375 123.080078 16682.830078 123.116402 39116.828125 125.096046 47538.769531 129.069305 12971.160156 131.085495 89233.078125 133.101135 219982.484375 135.079895 20260.140625 135.11676 243576.515625 136.028488 5894.970215 136.039215 273938.375 136.048004 8520.730469 136.054825 6296.839844 137.096039 10483.94043 137.13237 9456.200195 143.085571 58665.378906 144.092621 7634.330078 145.101151 155668.765625 147.080124 8854.30957 147.116745 226902.640625 149.096176 42372.738281 149.13237 173502.96875 151.110641 10417.25 152.034103 141837.265625 154.037354 10074.280273 154.049728 203620.28125 155.0849 16479.339844 157.100998 61932.078125 158.95636 5906.919922 159.103622 6727.930176 159.11673 199017.265625 161.095154 17882.630859 161.132309 221357.078125 162.018326 7584.379883 163.111389 45714.03125 163.14798 79408.703125 169.100998 49188.761719 171.116455 56499.089844 173.096252 12080.169922 173.132446 102028.78125 174.054932 6666.959961 175.111435 35646.230469 175.133987 9681.490234 175.147842 119537.96875 177.127045 110143.398438 177.162537 26624.060547 180.029373 29533.019531 183.116562 45444.121094 185.132294 99913.929688 187.110733 20736.490234 187.148056 124022.023438 189.127289 55303.980469 189.163681 84254.796875 190.049667 20606.849609 191.143219 45337.898438 192.065216 55271.800781 195.117493 6292.290039 196.124527 12862.519531 197.132233 45431.429688 199.148056 84082.492188 201.12706 10041.519531 201.145706 8885.0 201.163666 167192.859375 203.143127 116520.703125 203.179306 59460.050781 204.06488 9021.120117 205.158249 20993.439453 208.06041 50067.820312 209.132233 14555.330078 210.140335 7742.830078 211.147934 192330.03125 211.168198 10819.400391 213.163666 86752.773438 215.143188 20909.689453 215.17923 320635.15625 215.194321 4655.959961 215.200745 9520.110352 217.158386 58140.769531 217.194092 31524.009766 218.081024 141885.625 219.173141 7737.810059 222.074997 7967.02002 222.726181 5759.390137 223.148788 6154.740234 225.163437 109863.171875 227.178772 73796.953125 229.158722 189167.140625 229.194031 123947.671875 231.174164 60940.179688 232.096054 16517.330078 236.091431 414598.3125 239.179062 82754.382812 241.194916 44437.839844 243.17395 95656.4375 243.210083 77615.4375 244.094986 6495.080078 245.189728 35976.980469 250.106491 54850.089844 251.178986 8835.219727 253.193863 10914.019531 255.17424 7303.600098 255.20961 13050.469727 257.189667 78803.109375 258.110352 6948.859863 262.106873 36248.078125 264.121643 31596.519531 265.195099 29426.390625 271.204742 6669.149902 276.122955 50860.449219 278.137238 28416.470703 279.21051 15830.929688 281.224945 9829.030273 283.205536 14527.570312 283.240875 7531.970215 285.256683 9386.349609 288.121521 18425.490234 290.138153 47113.308594 292.152069 9536.820312 293.226135 6318.540039 295.24173 128390.84375 297.220856 52241.339844 297.257294 79644.578125 302.137573 49561.230469 304.154053 30910.449219 311.238708 11011.019531 311.271393 29049.039062 314.135162 6261.029785 316.154083 40634.800781 318.169281 21365.960938 321.257263 523129.21875 321.286438 8263.209961 321.29718 8581.990234 326.139435 5521.529785 328.154541 29847.560547 330.130676 7385.089844 330.169861 94132.90625 332.185852 11156.009766 339.267731 1051333.0 342.170929 25226.300781 344.185211 59586.929688 346.198883 9272.959961 356.184418 57008.558594 357.278412 35748.390625 358.201263 37240.679688 368.183228 7059.890137 370.201447 53291.199219 372.216217 20191.289062 382.200745 122766.328125 384.21579 59442.039062 386.233307 12340.860352 396.216461 68533.109375 398.230347 30377.039062 410.233215 50936.789062 412.247253 7862.919922 422.229584 5954.109863 424.244965 6727.399902 436.246552 7709.859863 474.299896 57765.828125 492.310333 2281802.25 493.315704 9279.929688 510.320862 50508.640625 528.390137 8382.230469 543.900208 5983.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016291588 PEPMASS=545.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Deoxycholic Acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C INCHI=InChI=1S/C31H45NO6/c1-17(4-11-28(36)32-19-6-10-26(34)22(15-19)29(37)38)23-8-9-24-21-7-5-18-14-20(33)12-13-30(18,2)25(21)16-27(35)31(23,24)3/h6,10,15,17-18,20-21,23-25,27,33-35H,4-5,7-9,11-14,16H2,1-3H3,(H,32,36)(H,37,38)/t17-,18-,20-,21+,23-,24+,25+,27+,30+,31-/m1/s1 INCHIAUX=QLCGWJXUZVMSLH-SUMDJKQASA-N PUBMED=5asa_16.mzML:scan:3037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291588 SCANS=10212 54.588551 17247.009766 54.700989 46942.488281 55.05518 18909.330078 55.05732 3055.459961 57.07056 3406.429932 63.628319 3289.97998 67.055023 30544.570312 69.027359 3541.639893 69.070641 17912.470703 72.081573 3757.790039 79.054893 33784.78125 81.066017 5987.689941 81.07048 72865.757812 82.07383 6599.680176 83.049629 5596.160156 83.086182 26678.630859 85.065201 10812.099609 86.068176 3698.209961 86.096939 4618.399902 91.05471 36674.171875 92.058052 4455.049805 92.548363 6560.52002 92.553413 5462.0 93.070282 81262.867188 94.073441 6591.47998 95.04953 6276.0 95.080307 6249.399902 95.08596 96590.703125 96.089073 8547.25 97.065147 6212.660156 97.101501 14260.629883 101.074097 3605.389893 105.063171 4786.180176 105.070221 107506.34375 106.073349 15292.719727 107.085808 142043.609375 107.091377 2811.620117 107.093132 4031.51001 108.044342 11698.94043 108.088997 11743.530273 109.064934 8465.860352 109.094254 5665.790039 109.101433 75121.46875 110.060226 4255.220215 110.104691 9775.830078 111.080383 6704.399902 114.128304 8670.469727 117.06987 16692.939453 118.073677 3682.23999 119.08567 131687.03125 120.088837 19651.480469 121.065002 3665.540039 121.101303 88443.03125 122.105087 8240.990234 123.080612 11702.30957 123.091797 7047.640137 123.116867 24304.490234 125.095993 16433.390625 128.106659 4131.450195 129.069778 15146.150391 129.102188 17079.880859 131.08548 65629.40625 132.088913 13194.990234 133.101105 131323.265625 133.111115 8682.120117 134.10437 17508.570312 135.080414 5210.75 135.116791 120315.4375 136.0392 193783.546875 136.050079 6611.5 136.120102 8168.220215 137.042908 21268.789062 137.095825 8568.290039 141.069305 4366.629883 142.077316 5098.959961 143.085526 49691.039062 144.089417 16458.789062 145.101135 108815.90625 145.994247 3739.590088 146.10408 23333.130859 147.080185 4257.379883 147.116684 123474.15625 148.120255 15887.269531 149.096054 26442.060547 149.132385 77890.679688 149.144318 4010.709961 151.111496 6253.52002 152.034042 88910.3125 153.03801 13955.639648 154.049591 124747.90625 155.053009 12034.299805 155.085327 13820.429688 156.090729 8588.839844 157.101151 84337.132812 158.104507 30174.240234 159.116638 144649.859375 160.119827 41756.828125 161.0961 8635.269531 161.13237 95470.617188 162.018494 4103.669922 162.054901 4389.810059 162.135498 12162.230469 163.111618 25991.859375 163.147919 32650.800781 167.085999 6672.100098 169.100983 37910.378906 170.106354 13674.849609 171.116486 62052.488281 172.120453 20547.939453 173.095428 8567.30957 173.132217 58559.339844 174.054855 8193.910156 174.136108 11418.209961 175.111618 25088.269531 175.147934 57992.890625 176.150253 6245.299805 177.12735 48961.960938 177.163834 6691.02002 178.129745 5089.930176 180.028671 22352.980469 181.031845 7095.689941 181.100967 9539.299805 183.116669 51988.921875 184.120209 23133.570312 185.096771 17659.880859 185.132217 92465.703125 186.099731 9463.889648 186.135681 33286.910156 187.11171 15468.830078 187.147964 68565.960938 188.115936 4172.009766 188.151672 13000.719727 189.127731 24563.189453 189.163773 33421.519531 190.049805 12199.870117 191.143127 20458.539062 192.065323 46876.25 193.069031 14662.5 194.109146 4870.870117 195.116074 14111.320312 196.124405 7655.379883 197.132751 35024.449219 198.136215 10863.30957 199.147873 83142.820312 200.151443 49008.339844 201.126724 5646.75 201.163467 85553.523438 202.167953 10250.459961 203.142776 31338.529297 203.179138 18209.929688 205.158524 8253.679688 208.06012 27333.710938 209.064514 5534.160156 209.132141 65414.269531 210.135468 55333.78125 211.147858 75480.328125 211.167892 5091.77002 212.151566 24135.230469 213.128326 4206.370117 213.163391 91485.84375 214.166779 54875.570312 215.143494 13115.589844 215.179108 122508.46875 216.183029 7058.680176 217.158768 20907.330078 217.194855 11383.05957 218.080948 107272.773438 219.083771 24980.759766 219.174774 4438.189941 220.097122 7410.560059 222.075928 5681.830078 223.148361 12152.290039 224.15007 17673.949219 225.163498 57617.800781 226.166809 20726.640625 227.14296 52233.039062 227.178528 55456.820312 228.146408 47884.539062 228.181305 27916.230469 229.158798 68221.5 229.193512 37234.390625 230.161743 7826.149902 231.173767 23623.970703 232.096222 8656.0 236.07196 4546.72998 236.091385 269163.25 237.094635 70027.1875 237.164398 11353.169922 238.167938 9316.719727 239.179352 38507.621094 240.183228 16884.369141 241.158539 5485.799805 241.194336 28936.919922 242.161575 7674.47998 242.198059 14330.730469 243.17363 39324.339844 243.210281 21961.029297 244.096466 4699.930176 244.178085 5514.609863 245.189728 13029.0 249.163513 4386.439941 250.10762 22065.730469 250.165649 4402.649902 252.183823 4352.97998 253.193634 9520.530273 254.199905 5523.97998 255.175644 5450.850098 255.209274 8120.450195 256.176575 8843.639648 257.189575 20504.080078 262.1073 22906.449219 263.109497 7907.759766 263.180176 9145.860352 264.123322 12667.339844 264.184021 8526.490234 265.194885 11292.830078 276.122833 23152.599609 277.125214 7331.589844 278.138489 7312.700195 278.197388 7902.700195 279.209198 5617.580078 282.192657 4992.25 288.123108 10018.709961 290.137848 21361.619141 291.141541 6389.810059 293.226624 11058.919922 294.229584 20660.679688 295.207703 6966.180176 295.241638 46427.5 296.208557 10579.990234 296.244995 32232.210938 297.22113 15312.219727 297.258057 22523.279297 302.138489 22264.449219 304.156342 8812.519531 309.258057 4741.410156 310.22464 4769.609863 310.260712 13302.389648 311.240021 4707.620117 311.273529 7518.209961 316.154633 13020.620117 319.241577 39193.761719 320.244873 119914.117188 321.257507 131635.3125 328.154816 10356.700195 330.168884 28486.039062 332.185852 4944.819824 337.252106 83119.40625 338.255249 232013.734375 338.296997 6815.990234 339.235046 4032.820068 339.267548 267445.375 342.170227 8466.459961 344.185425 16672.490234 355.261292 8295.950195 356.184937 14157.769531 356.2677 17736.710938 357.277161 9955.969727 358.200867 7222.669922 370.201721 10477.519531 380.186798 4664.509766 381.189514 9299.379883 382.201782 32165.539062 383.205597 6836.549805 384.215668 16248.030273 396.216614 14583.759766 398.233459 10281.69043 410.232758 10212.950195 436.249329 5353.430176 437.250488 4712.990234 473.287262 6688.330078 474.305084 16948.080078 491.297791 339318.375 492.310181 920564.6875 493.311859 10027.320312 509.30542 18861.580078 510.321533 46228.128906 528.332031 7310.890137 545.473816 4745.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016291590 PEPMASS=512.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Lithocholic Acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO5/c1-18(4-11-28(35)32-20-6-10-27(34)23(17-20)29(36)37)24-8-9-25-22-7-5-19-16-21(33)12-14-30(19,2)26(22)13-15-31(24,25)3/h6,10,17-19,21-22,24-26,33-34H,4-5,7-9,11-16H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,21-,22+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=JIHINLBENABKDP-DOVRWUJXSA-N PUBMED=5asa_16.mzML:scan:3107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291590 SCANS=10213 52.458542 8527.379883 54.924931 110970.382812 55.055149 60449.128906 56.865108 9892.709961 67.055 140931.109375 69.070587 54149.019531 77.039146 12604.889648 79.054802 116244.929688 80.050453 11472.169922 81.070488 391446.21875 81.137032 12611.230469 83.086121 143760.546875 85.065063 42018.410156 91.054649 107666.25 92.55175 75668.46875 93.070389 319937.1875 95.085983 534174.625 97.064812 21891.039062 97.101532 40047.738281 105.070183 211469.421875 107.085831 510633.34375 108.0448 109895.320312 109.06517 18142.279297 109.101463 422113.1875 110.060204 36955.929688 111.080597 48107.550781 111.117737 19135.820312 117.070213 30273.539062 119.07782 19778.720703 119.085693 252491.609375 121.10128 603017.125 121.110191 10266.679688 123.08049 52442.589844 123.089928 10468.280273 123.116768 148295.546875 125.095703 22257.509766 131.085541 110123.210938 133.091522 22663.439453 133.10112 366589.90625 135.080276 30679.400391 135.11673 798042.4375 135.124649 16308.75 136.0392 702447.8125 136.049957 17241.980469 137.095703 37151.570312 137.132675 64149.550781 139.111511 17865.900391 143.085388 27328.730469 145.100983 205522.984375 147.116669 378266.71875 147.128387 14958.099609 149.096085 65498.109375 149.13237 598229.0 151.111343 100674.828125 151.148239 21325.910156 152.034088 230037.5625 154.049667 515814.65625 157.101303 75827.171875 159.116653 367521.15625 161.095749 17978.25 161.132202 295588.21875 163.111588 190270.375 163.147949 372957.8125 165.127304 75628.523438 171.116409 74837.578125 173.132446 184587.734375 175.111908 22846.199219 175.147949 192701.1875 177.111176 18815.689453 177.127213 590513.75 177.16333 195857.96875 178.049057 14318.400391 179.14267 35389.769531 180.02861 55732.75 185.131958 75189.40625 187.147934 211370.171875 189.128067 29048.119141 189.163574 250736.84375 190.049698 44100.339844 191.143005 215371.140625 191.179138 42471.289062 192.065399 96190.859375 193.158218 13352.929688 198.468826 11005.339844 199.14827 97727.796875 201.163361 139224.625 203.143448 38909.789062 203.179352 180966.140625 204.065079 18973.699219 205.15834 120305.101562 208.060822 63619.058594 211.147934 17951.160156 213.163239 227298.0 215.178986 124765.96875 217.159439 67916.90625 217.195053 145117.171875 218.080872 267395.375 219.174561 41733.480469 220.097214 19790.890625 222.075897 28891.839844 227.178741 165891.953125 229.194778 76992.34375 231.173676 145822.875 231.208786 54720.320312 232.097092 53135.019531 233.189529 39807.519531 234.112152 11885.120117 236.091415 621150.9375 238.815964 12620.620117 239.17952 12853.599609 241.194321 150824.265625 243.210068 63592.441406 244.095779 17141.099609 245.189835 113077.632812 245.226547 18953.029297 246.112473 30844.330078 250.107025 189832.046875 253.19458 17574.449219 255.210419 14518.400391 259.20575 74110.953125 260.127869 14070.730469 262.106812 96181.40625 264.122681 80772.726562 267.210693 26561.189453 276.123627 86398.921875 278.138519 52323.480469 281.224915 19625.769531 288.123383 25906.810547 290.137909 101086.203125 292.153687 26766.589844 295.241089 15055.959961 297.257019 97815.132812 299.272278 65196.769531 302.138031 36183.070312 304.154327 155717.109375 306.171844 19557.179688 316.153656 86956.617188 318.169647 164569.875 323.272827 1089061.375 330.169525 150471.828125 332.184753 133572.921875 341.283325 1148847.75 341.326385 29676.279297 344.184448 91318.9375 346.199402 66292.398438 358.20105 120251.101562 360.214783 36382.339844 370.202576 22427.869141 372.216614 75041.75 384.219391 71034.242188 386.233215 82124.90625 398.23056 89161.90625 400.248199 25857.669922 412.248688 120659.671875 446.108948 14958.969727 476.314636 42462.621094 494.325684 2073140.125 495.32962 16956.960938 512.333191 103759.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016291592 PEPMASS=512.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Lithocholic Acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO5/c1-18(4-11-28(35)32-20-6-10-27(34)23(17-20)29(36)37)24-8-9-25-22-7-5-19-16-21(33)12-14-30(19,2)26(22)13-15-31(24,25)3/h6,10,17-19,21-22,24-26,33-34H,4-5,7-9,11-16H2,1-3H3,(H,32,35)(H,36,37)/t18-,19-,21-,22+,24-,25+,26+,30+,31-/m1/s1 INCHIAUX=JIHINLBENABKDP-DOVRWUJXSA-N PUBMED=5asa_16.mzML:scan:3661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291592 SCANS=10214 50.3368 6640.439941 51.719028 6647.970215 53.527439 7436.290039 54.924919 62933.25 55.054989 29470.800781 62.292042 6947.450195 65.481194 7948.830078 67.055038 76801.226562 69.070374 35623.171875 71.541779 8930.540039 75.056198 9442.150391 78.096687 7418.72998 78.101273 8341.94043 79.054893 53174.839844 80.050163 9805.160156 81.066132 14160.540039 81.070511 203118.0625 83.086121 69065.132812 83.87294 9220.799805 85.065193 27542.330078 91.054817 50286.851562 92.549393 36085.761719 93.065086 13311.480469 93.070381 180801.140625 95.085953 273545.15625 97.06485 12188.320312 97.10125 24748.669922 98.670357 9098.490234 105.070198 101424.757812 107.085777 293929.40625 108.044418 51319.160156 109.065308 15448.650391 109.094307 16766.810547 109.101433 227182.609375 110.060226 11361.830078 111.08075 26317.970703 117.070007 20367.730469 119.085617 124178.09375 119.515549 9725.709961 120.055901 8129.470215 121.101334 343114.84375 123.08046 18639.679688 123.09156 47692.039062 123.116951 90012.289062 125.095909 16943.640625 131.085327 66494.046875 133.091339 16097.339844 133.100983 175477.6875 135.080704 20054.779297 135.116806 362024.84375 136.028687 12533.389648 136.0392 438620.59375 136.04686 7899.830078 137.096161 28713.640625 137.132141 24646.349609 143.085358 22647.970703 145.101074 122136.96875 147.105621 17621.349609 147.116684 196334.4375 148.309509 9271.330078 149.095444 51104.949219 149.132355 304978.4375 151.111435 37328.378906 151.148117 18582.150391 152.034103 104969.601562 154.049683 416869.59375 157.1008 41569.289062 159.116653 180778.8125 161.132324 185092.78125 163.111481 105455.65625 163.147934 210648.203125 165.127396 29976.179688 171.11644 41432.300781 173.132156 94926.640625 175.111237 21134.310547 175.14801 121342.046875 177.127151 315109.78125 177.163376 91732.8125 179.142731 24104.550781 180.028778 29680.720703 185.132141 30849.550781 187.148178 99992.0625 189.126877 17204.720703 189.163559 125502.882812 189.93721 9023.509766 190.049637 17781.449219 191.142929 136675.8125 191.178772 18675.820312 192.06546 32429.910156 199.147736 53621.941406 201.163559 77566.007812 203.142838 18751.5 203.179398 94723.289062 205.158936 44079.628906 208.060104 30110.609375 213.163193 96930.648438 215.17955 77673.296875 217.158203 34408.011719 217.19487 71973.351562 218.08107 160140.546875 219.173965 23524.070312 222.075256 18451.410156 227.179184 112997.710938 229.194656 34572.910156 231.173965 60504.628906 231.21019 31211.570312 232.096436 31739.279297 233.189835 15951.219727 236.091278 300395.875 239.175369 10672.099609 241.194733 79261.898438 243.210358 41384.808594 245.189819 53391.648438 245.225983 20522.050781 250.107193 114328.90625 259.204712 34058.0 260.12738 18191.689453 262.107941 42846.050781 264.122223 41952.75 267.054016 11170.330078 276.122375 43771.019531 278.138062 28251.349609 281.22345 15503.219727 290.137726 59041.160156 292.153839 19875.960938 295.241852 9017.5 297.257416 52083.511719 299.272125 33593.230469 302.137787 22123.320312 304.153442 89437.28125 316.154236 31576.480469 318.169373 98197.046875 323.272766 589939.125 323.312653 19934.330078 330.169617 92025.09375 332.185791 71667.023438 341.240448 16350.349609 341.283325 626643.8125 344.183319 53306.699219 346.200958 33515.519531 358.200531 53258.859375 360.216248 12016.160156 370.200958 13351.009766 372.217926 46568.109375 384.214355 46579.480469 386.230713 32890.390625 398.230591 40871.511719 400.247345 16362.94043 412.247345 54489.578125 438.262268 11498.519531 476.314056 25639.439453 494.325684 1150731.625 494.38681 14154.549805 512.332397 37471.910156 512.401245 68715.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016291594 PEPMASS=289.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-methyl-2-nitrophenol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(OC(=O)c2cc(N)ccc2O)c([N+](=O)[O-])c1 INCHI=InChI=1S/C14H12N2O5/c1-8-2-5-13(11(6-8)16(19)20)21-14(18)10-7-9(15)3-4-12(10)17/h2-7,17H,15H2,1H3 INCHIAUX=ZPYCMGRZZQUFGL-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291594 SCANS=10215 50.96759 83150.796875 52.019192 76386.101562 53.039551 128607.109375 53.852871 73988.53125 54.198971 69919.257812 60.061729 88108.851562 65.039413 308167.6875 72.269173 112304.898438 80.013412 101586.5625 80.046532 133642.5625 80.050079 6016038.5 80.05484 221515.859375 82.065559 160302.53125 87.599274 121181.523438 91.781563 83642.859375 92.050133 959848.875 92.547798 197389.359375 92.553818 168498.359375 93.033997 351343.03125 95.037048 2653759.75 106.028748 166637.3125 108.044693 21909756.0 110.06031 14352913.0 111.044319 793553.8125 126.045303 115994.453125 126.047974 93194.226562 126.054947 5038887.0 126.064552 190580.203125 134.024094 285192.625 135.928268 93523.929688 135.999237 277972.9375 136.011063 544798.8125 136.017761 1470681.125 136.022293 1208788.375 136.031525 4536011.0 136.039246 205903008.0 136.056686 903666.3125 136.061066 1376332.75 136.066895 414186.96875 136.085297 192578.109375 140.213547 111151.3125 152.024429 118373.726562 152.034088 4826603.0 152.04657 113367.117188 154.049667 3197837.25 162.018585 993161.0 180.029175 527697.8125 220.014023 118469.882812 227.079102 122550.578125 243.076736 169575.140625 245.092712 403012.65625 271.011108 207041.484375 271.070984 32318612.0 289.015411 383695.625 289.081451 49423976.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291597 PEPMASS=330.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_tetraethylene glycol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)OCCOCCOCCOCCO)c1 INCHI=InChI=1S/C15H23NO7/c16-12-1-2-14(18)13(11-12)15(19)23-10-9-22-8-7-21-6-5-20-4-3-17/h1-2,11,17-18H,3-10,16H2 INCHIAUX=DLZPYKVEMQZHHN-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291597 SCANS=10216 51.452309 2546.810059 59.87038 2391.330078 60.506241 2468.030029 68.267143 2370.139893 77.237038 3138.399902 80.046593 3809.47998 80.050079 141666.46875 89.060242 73567.648438 91.054916 5257.450195 91.677231 2863.199951 92.049767 3147.389893 92.549309 6432.330078 93.057877 3963.689941 95.036972 77871.90625 102.174896 3011.889893 107.070648 6870.140137 108.044678 438158.875 108.081123 7296.560059 110.060303 60554.648438 111.043762 3800.870117 118.065468 4284.100098 118.311043 2989.469971 123.091988 5864.470215 126.054962 149949.40625 126.064507 6330.799805 133.085587 29029.720703 134.060104 6916.100098 136.01152 10498.0 136.017517 27850.789062 136.021835 16894.939453 136.039215 3786132.5 136.056396 23745.830078 136.060867 27723.009766 136.074371 14287.55957 136.084625 4870.990234 152.021332 5558.930176 152.034042 181708.1875 152.0466 4686.009766 152.600128 2888.870117 154.049393 22203.259766 162.018738 4449.299805 162.054962 6883.950195 175.938522 2845.219971 177.112289 16971.289062 180.032349 9304.589844 180.065292 1111123.125 195.122238 13784.75 215.429337 2974.449951 223.775574 3214.129883 271.070801 106440.84375 289.081451 376165.71875 289.107208 5777.919922 312.134735 13851.540039 330.153534 31991.009766 333.916412 3111.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016291599 PEPMASS=302.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_(R)-(-)-methyl mandelate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)c1cc(N)ccc1O)c1ccccc1 INCHI=InChI=1S/C16H15NO5/c1-21-16(20)14(10-5-3-2-4-6-10)22-15(19)12-9-11(17)7-8-13(12)18/h2-9,14,18H,17H2,1H3/t14-/m1/s1 INCHIAUX=KBMLMWNPIRFKJR-CQSZACIVSA-N PUBMED=5asa_1.mzML:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291599 SCANS=10217 52.304131 2079.72998 53.026981 1899.02002 53.822189 2077.48999 62.816002 2207.459961 80.045212 3574.909912 80.050049 119808.59375 80.054932 4162.930176 82.989647 2269.100098 88.582878 1996.880005 91.860748 2041.349976 92.549652 12982.730469 95.036957 51952.488281 107.049294 6379.27002 107.828033 2530.23999 108.044647 360562.15625 110.279037 2524.379883 119.389931 1956.51001 126.054939 107257.203125 126.064568 3393.899902 135.999207 3115.560059 136.011337 5860.77002 136.017487 17845.980469 136.021866 13758.969727 136.039185 2711877.25 136.056412 16778.630859 136.06076 20884.539062 136.066925 6991.439941 143.428055 1994.099976 154.049622 76291.617188 179.015121 2278.320068 215.437103 2573.629883 284.127411 12880.450195 302.10144 15815.929688 302.137848 32742.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016291601 PEPMASS=302.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_(R)-(-)-methyl mandelate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)c1cc(N)ccc1O)c1ccccc1 INCHI=InChI=1S/C16H15NO5/c1-21-16(20)14(10-5-3-2-4-6-10)22-15(19)12-9-11(17)7-8-13(12)18/h2-9,14,18H,17H2,1H3/t14-/m1/s1 INCHIAUX=KBMLMWNPIRFKJR-CQSZACIVSA-N PUBMED=5asa_1.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291601 SCANS=10218 56.533169 1115.319946 66.724503 1225.709961 69.206886 1393.920044 80.050072 8363.05957 91.054764 10728.730469 92.55056 4549.129883 93.070229 3577.01001 95.037193 2816.02002 95.049698 5277.009766 104.506561 1297.089966 105.045273 1723.430054 108.044678 31738.189453 110.946129 1443.869995 121.064934 207218.328125 124.039703 3032.870117 126.054817 3901.97998 129.102234 2060.290039 136.028168 2560.600098 136.039215 104913.859375 136.049789 2909.149902 149.047302 1910.280029 149.059647 75538.070312 149.071823 1344.219971 153.041931 25145.189453 154.04982 37141.339844 168.079819 1702.599976 181.097153 1924.969971 196.075272 3344.969971 224.071045 4892.299805 242.080643 10739.009766 302.101471 7080.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016291603 PEPMASS=319.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_(R)-(-)-methyl mandelate (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](OC(=O)c1cc(N)ccc1O)c1ccccc1 INCHI=InChI=1S/C16H15NO5/c1-21-16(20)14(10-5-3-2-4-6-10)22-15(19)12-9-11(17)7-8-13(12)18/h2-9,14,18H,17H2,1H3/t14-/m1/s1 INCHIAUX=KBMLMWNPIRFKJR-CQSZACIVSA-N PUBMED=5asa_1.mzML:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291603 SCANS=10219 65.175362 1461.619995 73.623032 1424.569946 80.050011 23020.019531 81.053383 1623.5 86.096977 4997.910156 88.409302 1497.52002 89.618141 1349.579956 92.547997 3355.929932 92.553207 3131.360107 94.519173 1397.130005 95.03701 10881.330078 103.357811 1335.72998 107.049461 1678.449951 108.038933 1504.530029 108.044632 72690.851562 108.052109 2780.360107 109.047951 4278.240234 113.128502 1505.050049 126.054893 24120.539062 136.017685 5986.759766 136.039169 820533.6875 136.056488 4355.009766 136.060837 7065.509766 137.034668 1975.949951 137.042786 26877.490234 138.018539 2163.98999 138.044342 18839.099609 154.049484 22292.220703 164.033981 29074.460938 165.037613 23299.619141 166.013535 4246.450195 166.039093 27501.960938 184.024521 5946.77002 197.512741 1495.5 201.10228 4512.02002 243.149414 2406.949951 252.155167 3632.100098 274.11792 10047.44043 302.101624 52301.980469 317.075714 7605.540039 319.081665 103032.28125 319.178619 2098.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016291605 PEPMASS=322.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-dodecanol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(C)OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C19H31NO3/c1-3-4-5-6-7-8-9-10-11-15(2)23-19(22)17-14-16(20)12-13-18(17)21/h12-15,21H,3-11,20H2,1-2H3 INCHIAUX=UAEFOCXAYXQAMD-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:3286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291605 SCANS=10220 58.360199 1333.109985 79.042374 1315.050049 80.050056 14012.790039 80.558144 1427.550049 82.567284 1479.280029 92.049797 3256.939941 92.547157 2475.889893 92.552193 3184.590088 108.044701 110691.570312 125.047333 2757.030029 132.979279 1758.050049 135.030975 1881.48999 136.031631 2363.199951 136.039185 164436.671875 136.049789 4437.859863 153.041946 54091.730469 154.024048 3837.719971 154.049713 767109.3125 167.99382 3411.389893 189.160568 1593.26001 322.237152 460076.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016291607 PEPMASS=246.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_catechol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccccc2O)c1 INCHI=InChI=1S/C13H11NO4/c14-8-5-6-10(15)9(7-8)13(17)18-12-4-2-1-3-11(12)16/h1-7,15-16H,14H2 INCHIAUX=DEAICQQEDWSWPA-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291607 SCANS=10221 50.58215 1224.52002 55.026009 1200.670044 58.065899 4417.740234 63.024231 1470.48999 71.158867 1593.859985 80.050102 54094.558594 84.08149 4751.830078 85.076569 1771.959961 86.09687 11248.620117 92.050171 8039.279785 92.05484 1613.880005 92.547951 2251.27002 92.55304 1952.180054 101.184433 1413.72998 108.044693 316568.875 108.059738 1907.910034 121.357948 1601.76001 124.029053 1671.650024 126.054787 2312.340088 129.102142 2936.47998 136.03923 265026.25 143.117783 4109.930176 154.049728 1181582.875 154.070053 6716.879883 154.075699 7696.879883 156.054123 2901.98999 156.149338 7394.759766 172.059875 2632.97998 184.287506 1631.469971 185.081604 1718.449951 190.059662 1669.140015 191.044571 5858.410156 201.079651 3148.25 202.600296 13328.490234 203.160248 1832.719971 216.615707 3735.050049 218.091476 3170.01001 219.075943 7100.169922 223.130936 5894.890137 223.633331 1679.219971 226.319885 1680.780029 228.087662 21622.769531 245.660172 3906.52002 246.07579 254013.3125 246.120651 29261.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016291609 PEPMASS=244.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_benzyl alcohol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)OCc2ccccc2)c1 INCHI=InChI=1S/C14H13NO3/c15-11-6-7-13(16)12(8-11)14(17)18-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2 INCHIAUX=NLDPSDRDSSWPHQ-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291609 SCANS=10222 52.099869 1390.959961 59.054569 1097.130005 59.203499 1151.349976 68.135696 1205.609985 80.050018 7177.189941 91.054733 117241.898438 91.059189 1468.23999 92.058067 2909.159912 92.548698 2697.449951 92.553848 1299.51001 102.618507 1199.390015 108.044647 55224.511719 109.05217 1315.540039 113.674057 1570.099976 123.080116 1338.400024 136.039246 52267.199219 136.049896 1514.040039 140.141342 1339.540039 147.711411 1239.72998 153.069748 1634.709961 154.049667 263734.15625 160.742798 1407.689941 185.128387 2206.820068 200.106613 19478.009766 244.096436 170555.375 260.731689 1507.920044 263.732666 1386.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016291611 PEPMASS=244.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_benzyl alcohol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)OCc2ccccc2)c1 INCHI=InChI=1S/C14H13NO3/c15-11-6-7-13(16)12(8-11)14(17)18-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2 INCHIAUX=NLDPSDRDSSWPHQ-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291611 SCANS=10223 80.050034 23267.490234 92.050011 2921.030029 108.044662 141917.609375 136.028381 3102.969971 136.0392 105165.46875 136.049866 3410.72998 137.042557 1890.530029 154.049698 501215.96875 154.075333 3031.840088 169.085678 1419.23999 185.030045 1217.920044 185.128525 1638.109985 188.11026 1230.900024 209.816895 1252.109985 213.689301 1415.699951 244.096451 92648.859375 244.115891 1766.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016291613 PEPMASS=318.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C16H15NO6/c1-21-13-5-9(8-18)6-14(22-2)15(13)23-16(20)11-7-10(17)3-4-12(11)19/h3-8,19H,17H2,1-2H3 INCHIAUX=VAXYGXHNPIBEPI-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291613 SCANS=10224 53.03952 2123.75 55.090382 1763.040039 55.521332 1401.160034 72.247597 1364.670044 80.050087 60702.410156 84.989319 1458.319946 92.049622 2877.800049 92.548729 12197.969727 92.555061 3576.110107 95.037033 23453.550781 95.049622 37367.488281 96.643066 1425.930054 105.044891 4307.149902 108.044693 178361.8125 109.048042 2378.26001 116.070969 1479.369995 123.044113 51423.53125 125.780647 1590.030029 126.054947 48470.289062 129.102142 4987.569824 131.049927 2005.609985 136.039215 835732.0625 136.060791 6362.399902 137.042709 8400.389648 140.04689 15677.769531 154.049698 86090.890625 155.070068 49578.640625 164.034271 3167.909912 165.037216 2471.969971 183.065018 73257.867188 188.107361 3089.459961 238.154938 2347.449951 300.069397 14267.099609 318.079437 46523.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016291615 PEPMASS=406.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1-octadecanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCOC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-25(28)23-21-22(26)18-19-24(23)27/h18-19,21,27H,2-17,20,26H2,1H3 INCHIAUX=HFHBJSHNHVZJEY-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:3469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291615 SCANS=10225 51.833401 1620.26001 80.049927 1992.319946 80.438881 1307.089966 80.935188 1416.48999 92.55159 2814.080078 106.395828 1694.27002 108.044601 23369.419922 112.486893 1538.73999 136.039154 32616.140625 153.041672 5523.75 154.049683 130897.0625 236.970642 1663.550049 397.900848 1817.359985 406.330902 88686.023438 406.386169 3365.320068 END IONS BEGIN IONS TITLE=CCMSLIB00016291618 PEPMASS=430.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_cinchonine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cc(N)ccc1O)c1ccnc2ccccc12 INCHI=InChI=1S/C26H27N3O3/c1-2-16-15-29-12-10-17(16)13-23(29)25(20-9-11-28-22-6-4-3-5-19(20)22)32-26(31)21-14-18(27)7-8-24(21)30/h2-9,11,14,16-17,23,25,30H,1,10,12-13,15,27H2/t16-,17-,23-,25-/m0/s1 INCHIAUX=UJGJDVPTYNLVIR-QJKDOOOXSA-N PUBMED=5asa_1.mzML:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291618 SCANS=10226 79.054901 3649.659912 81.070473 11065.75 82.065643 1884.619995 84.080887 1741.420044 86.097153 1888.5 91.055237 1572.329956 92.551666 3761.389893 105.069794 2141.879883 105.569077 1732.670044 108.044434 2303.01001 108.080719 1839.030029 110.096863 3340.639893 130.065109 12584.959961 132.0802 2038.869995 134.096405 5268.060059 136.039185 12394.459961 136.111649 2995.590088 142.064987 5344.919922 143.072968 4080.620117 144.080963 4196.529785 154.065109 4235.149902 156.08049 7864.720215 166.122253 2726.350098 167.072693 3501.97998 168.080505 13382.110352 169.074585 1997.359985 169.626007 1761.660034 172.074066 2032.359985 180.080002 4263.589844 183.091522 2170.320068 194.096207 2145.820068 197.107056 4440.830078 208.112503 2389.23999 223.123001 3484.110107 234.12706 5113.350098 235.122498 3027.360107 246.125885 2076.639893 252.137238 2863.709961 260.142365 2207.590088 277.169678 60311.640625 279.18457 1945.930054 295.180176 399346.15625 296.455902 2058.100098 430.212311 32161.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016291620 PEPMASS=244.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_p-cresol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(OC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C14H13NO3/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h2-8,16H,15H2,1H3 INCHIAUX=COENKWULCVVTSX-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291620 SCANS=10227 52.099869 1390.959961 59.054569 1097.130005 59.203499 1151.349976 68.135696 1205.609985 80.050018 7177.189941 91.054733 117241.898438 91.059189 1468.23999 92.058067 2909.159912 92.548698 2697.449951 92.553848 1299.51001 102.618507 1199.390015 108.044647 55224.511719 109.05217 1315.540039 113.674057 1570.099976 123.080116 1338.400024 136.039246 52267.199219 136.049896 1514.040039 140.141342 1339.540039 147.711411 1239.72998 153.069748 1634.709961 154.049667 263734.15625 160.742798 1407.689941 185.128387 2206.820068 200.106613 19478.009766 244.096436 170555.375 260.731689 1507.920044 263.732666 1386.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016291622 PEPMASS=244.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_p-cresol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(OC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C14H13NO3/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h2-8,16H,15H2,1H3 INCHIAUX=COENKWULCVVTSX-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291622 SCANS=10228 80.050034 23267.490234 92.050011 2921.030029 108.044662 141917.609375 136.028381 3102.969971 136.0392 105165.46875 136.049866 3410.72998 137.042557 1890.530029 154.049698 501215.96875 154.075333 3031.840088 169.085678 1419.23999 185.030045 1217.920044 185.128525 1638.109985 188.11026 1230.900024 209.816895 1252.109985 213.689301 1415.699951 244.096451 92648.859375 244.115891 1766.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016291624 PEPMASS=238.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-methyl-3-pentanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)c1cc(N)ccc1O)C(C)C INCHI=InChI=1S/C13H19NO3/c1-4-12(8(2)3)17-13(16)10-7-9(14)5-6-11(10)15/h5-8,12,15H,4,14H2,1-3H3 INCHIAUX=CIPAOUOFNCJWRS-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291624 SCANS=10229 53.40239 1367.530029 54.03479 1730.959961 57.07077 12367.179688 58.547581 1396.810059 63.635571 1258.859985 64.028816 1319.790039 78.385391 1311.959961 80.050194 6238.149902 85.10183 10174.389648 90.734833 1181.040039 91.230667 1553.72998 92.050087 4355.0 92.546227 2740.429932 92.552544 14001.269531 95.03701 3490.570068 100.764267 1653.150024 107.036903 7434.399902 108.044739 41746.53125 110.052834 1598.5 110.060333 36036.691406 122.060364 2787.169922 125.047157 7745.419922 126.055367 7533.600098 133.064362 2259.320068 135.031342 11595.339844 136.03923 361233.0 150.054092 1744.22998 152.033936 2454.310059 153.041901 299564.6875 154.049713 342931.375 166.049225 2861.899902 167.053299 3310.429932 188.704437 1575.800049 192.138306 2822.340088 193.096939 37983.25 220.13298 47225.378906 224.565567 1527.390015 228.996582 1607.810059 238.143326 942838.9375 238.192993 6257.509766 245.763748 1549.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016291627 PEPMASS=238.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-methyl-3-pentanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)c1cc(N)ccc1O)C(C)C INCHI=InChI=1S/C13H19NO3/c1-4-12(8(2)3)17-13(16)10-7-9(14)5-6-11(10)15/h5-8,12,15H,4,14H2,1-3H3 INCHIAUX=CIPAOUOFNCJWRS-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291627 SCANS=10230 54.411011 1166.420044 57.631451 1112.030029 79.074532 1039.319946 79.135246 980.450012 80.049637 1654.430054 80.782227 972.039978 83.22567 1102.660034 92.551102 2645.439941 108.04464 21108.580078 136.039139 35583.269531 154.049667 136182.34375 154.059921 1392.800049 180.482086 1429.97998 189.439682 1292.920044 193.097107 11741.5 198.498001 1258.800049 238.143112 51986.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016291629 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(OC(=O)c2cc(N)ccc2O)cc1O INCHI=InChI=1S/C15H13NO5/c1-8(17)11-4-3-10(7-14(11)19)21-15(20)12-6-9(16)2-5-13(12)18/h2-7,18-19H,16H2,1H3 INCHIAUX=HGTYLIJGBKJKRO-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291629 SCANS=10231 50.47604 1388.640015 52.031601 1270.420044 62.016411 1207.670044 63.98822 1293.579956 72.020897 1981.01001 79.054512 1416.52002 80.050034 2922.860107 89.323357 1681.780029 92.549767 16931.439453 104.049744 8489.540039 107.049408 38990.179688 108.044777 13290.169922 116.049812 3392.570068 117.070053 1706.689941 118.192711 1375.329956 120.044792 2428.77002 129.069763 1493.219971 131.047501 1508.75 132.04425 28193.439453 133.052307 2078.23999 133.074966 1618.449951 134.060272 2757.840088 135.043961 86897.4375 136.039169 30272.039062 137.023163 17460.259766 141.069977 2968.22998 144.080658 4764.370117 145.064697 5768.839844 146.096161 2033.589966 147.044006 23262.630859 153.042023 6731.040039 157.064774 4866.560059 158.096481 2005.969971 160.039139 31127.119141 161.059708 6696.660156 169.064987 5854.290039 172.075516 6632.720215 173.05957 14053.280273 174.091095 2953.47998 178.049728 34298.941406 181.064575 2003.849976 183.067245 2122.429932 184.051804 1942.109985 185.059555 2643.590088 186.055099 4288.629883 186.091827 8741.339844 187.062317 3254.429932 196.075638 4853.930176 197.05986 15675.429688 197.082993 3118.860107 198.091415 2208.459961 199.061508 14135.419922 199.077652 2092.439941 200.070175 16508.759766 201.035385 1647.790039 201.040771 1359.530029 201.054398 67607.546875 202.087173 2633.790039 214.085968 63548.640625 215.057678 4575.910156 224.07074 3791.830078 225.05455 9438.040039 226.085403 19362.740234 227.05777 5363.290039 228.065216 20578.929688 229.049362 3198.97998 242.080765 56953.308594 242.106293 2584.149902 243.064529 3772.050049 252.064621 9008.080078 253.049515 10623.169922 270.075775 329207.8125 271.058594 1801.780029 288.020905 6879.959961 288.086243 991053.5 END IONS BEGIN IONS TITLE=CCMSLIB00016291631 PEPMASS=238.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_(S)-(+)-2-hexanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC[C@H](C)OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C13H19NO3/c1-3-4-5-9(2)17-13(16)11-8-10(14)6-7-12(11)15/h6-9,15H,3-5,14H2,1-2H3/t9-/m0/s1 INCHIAUX=PGTSUYQJKINEDY-VIFPVBQESA-N PUBMED=5asa_1.mzML:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291631 SCANS=10232 53.40239 1367.530029 54.03479 1730.959961 57.07077 12367.179688 58.547581 1396.810059 63.635571 1258.859985 64.028816 1319.790039 78.385391 1311.959961 80.050194 6238.149902 85.10183 10174.389648 90.734833 1181.040039 91.230667 1553.72998 92.050087 4355.0 92.546227 2740.429932 92.552544 14001.269531 95.03701 3490.570068 100.764267 1653.150024 107.036903 7434.399902 108.044739 41746.53125 110.052834 1598.5 110.060333 36036.691406 122.060364 2787.169922 125.047157 7745.419922 126.055367 7533.600098 133.064362 2259.320068 135.031342 11595.339844 136.03923 361233.0 150.054092 1744.22998 152.033936 2454.310059 153.041901 299564.6875 154.049713 342931.375 166.049225 2861.899902 167.053299 3310.429932 188.704437 1575.800049 192.138306 2822.340088 193.096939 37983.25 220.13298 47225.378906 224.565567 1527.390015 228.996582 1607.810059 238.143326 942838.9375 238.192993 6257.509766 245.763748 1549.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016291633 PEPMASS=238.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_(S)-(+)-2-hexanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC[C@H](C)OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C13H19NO3/c1-3-4-5-9(2)17-13(16)11-8-10(14)6-7-12(11)15/h6-9,15H,3-5,14H2,1-2H3/t9-/m0/s1 INCHIAUX=PGTSUYQJKINEDY-VIFPVBQESA-N PUBMED=5asa_1.mzML:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291633 SCANS=10233 54.411011 1166.420044 57.631451 1112.030029 79.074532 1039.319946 79.135246 980.450012 80.049637 1654.430054 80.782227 972.039978 83.22567 1102.660034 92.551102 2645.439941 108.04464 21108.580078 136.039139 35583.269531 154.049667 136182.34375 154.059921 1392.800049 180.482086 1429.97998 189.439682 1292.920044 193.097107 11741.5 198.498001 1258.800049 238.143112 51986.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016291636 PEPMASS=258.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-ethylphenol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccccc1OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C15H15NO3/c1-2-10-5-3-4-6-14(10)19-15(18)12-9-11(16)7-8-13(12)17/h3-9,17H,2,16H2,1H3 INCHIAUX=FRYFRMWQKFMPCZ-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291636 SCANS=10234 55.89835 1112.969971 57.602341 1138.51001 58.065788 1510.530029 67.53907 1296.780029 72.359947 1425.560059 79.566849 1266.920044 80.050072 30762.160156 80.42527 1249.719971 82.974716 1280.619995 86.09697 8603.730469 92.049942 4218.0 92.549759 4081.030029 103.123291 3975.679932 108.044701 177345.4375 108.050751 2745.560059 110.354233 1200.910034 129.554886 1285.540039 132.826202 1468.660034 136.039215 190031.921875 137.042526 6231.97998 154.049728 585206.875 154.075226 3431.540039 156.053635 2275.090088 156.149506 3176.169922 185.095612 3926.780029 258.112152 120471.84375 258.26474 10351.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016291638 PEPMASS=358.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_farnesol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C22H31NO3/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-26-22(25)20-15-19(23)11-12-21(20)24/h7,9,11-13,15,24H,5-6,8,10,14,23H2,1-4H3 INCHIAUX=VDGNEUVJUBKGJN-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:3264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291638 SCANS=10235 51.508801 1136.099976 51.882469 1169.73999 65.382896 1419.25 66.934883 1373.300049 67.054947 1672.540039 69.070473 2166.72998 78.558197 1181.410034 78.730164 1591.349976 79.054604 3529.189941 81.070457 19128.560547 83.085968 2248.110107 92.548286 3014.120117 92.554237 3037.77002 93.070267 8188.060059 95.085953 15273.25 100.930878 1421.430054 102.846062 1576.660034 105.52298 1385.180054 107.085732 8313.400391 108.044319 6341.350098 109.101418 19106.089844 110.060211 4535.560059 111.11692 2142.780029 121.101479 13832.679688 123.116867 10709.19043 135.116638 13313.830078 136.028534 1931.280029 136.039154 44773.289062 137.132034 1949.180054 137.666 1542.709961 149.132523 20730.419922 154.049698 87788.242188 154.060318 1163.72998 163.147537 2753.310059 195.313232 2061.469971 200.468933 1993.939941 205.194839 8784.540039 288.086823 2597.75 END IONS BEGIN IONS TITLE=CCMSLIB00016291640 PEPMASS=364.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_bisphenol A (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C22H21NO4/c1-22(2,14-3-8-17(24)9-4-14)15-5-10-18(11-6-15)27-21(26)19-13-16(23)7-12-20(19)25/h3-13,24-25H,23H2,1-2H3 INCHIAUX=SYBVRRYVUHCYCA-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:2110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291640 SCANS=10236 50.120609 1199.420044 53.039371 1627.890015 53.455891 1228.449951 68.27314 1416.849976 71.071991 1419.219971 79.901787 1498.72998 80.050102 28589.669922 92.050079 3455.27002 92.550003 3672.429932 95.036919 4503.279785 95.049393 4044.919922 100.090881 1732.859985 101.985588 1591.329956 107.049393 33862.378906 108.044662 137759.703125 126.054657 8774.759766 135.080322 437013.90625 136.018097 2961.439941 136.039169 511115.90625 137.042496 2846.820068 153.041885 3465.679932 154.049667 227725.21875 211.518402 1633.72998 228.101532 8578.400391 270.11203 16239.269531 271.493042 1917.640015 364.152893 9339.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016291642 PEPMASS=322.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_lauryl alcohol (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCOC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C19H31NO3/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)17-15-16(20)12-13-18(17)21/h12-13,15,21H,2-11,14,20H2,1H3 INCHIAUX=RQXXKNKEGUMEQD-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:3286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291642 SCANS=10237 58.360199 1333.109985 79.042374 1315.050049 80.050056 14012.790039 80.558144 1427.550049 82.567284 1479.280029 92.049797 3256.939941 92.547157 2475.889893 92.552193 3184.590088 108.044701 110691.570312 125.047333 2757.030029 132.979279 1758.050049 135.030975 1881.48999 136.031631 2363.199951 136.039185 164436.671875 136.049789 4437.859863 153.041946 54091.730469 154.024048 3837.719971 154.049713 767109.3125 167.99382 3411.389893 189.160568 1593.26001 322.237152 460076.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016291644 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-hydroxy-4-methoxybenzaldehyde (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C=O)c(OC(=O)c2cc(N)ccc2O)c1 INCHI=InChI=1S/C15H13NO5/c1-20-11-4-2-9(8-17)14(7-11)21-15(19)12-6-10(16)3-5-13(12)18/h2-8,18H,16H2,1H3 INCHIAUX=OUWYAVDSQGAKSR-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291644 SCANS=10238 50.47604 1388.640015 52.031601 1270.420044 62.016411 1207.670044 63.98822 1293.579956 72.020897 1981.01001 79.054512 1416.52002 80.050034 2922.860107 89.323357 1681.780029 92.549767 16931.439453 104.049744 8489.540039 107.049408 38990.179688 108.044777 13290.169922 116.049812 3392.570068 117.070053 1706.689941 118.192711 1375.329956 120.044792 2428.77002 129.069763 1493.219971 131.047501 1508.75 132.04425 28193.439453 133.052307 2078.23999 133.074966 1618.449951 134.060272 2757.840088 135.043961 86897.4375 136.039169 30272.039062 137.023163 17460.259766 141.069977 2968.22998 144.080658 4764.370117 145.064697 5768.839844 146.096161 2033.589966 147.044006 23262.630859 153.042023 6731.040039 157.064774 4866.560059 158.096481 2005.969971 160.039139 31127.119141 161.059708 6696.660156 169.064987 5854.290039 172.075516 6632.720215 173.05957 14053.280273 174.091095 2953.47998 178.049728 34298.941406 181.064575 2003.849976 183.067245 2122.429932 184.051804 1942.109985 185.059555 2643.590088 186.055099 4288.629883 186.091827 8741.339844 187.062317 3254.429932 196.075638 4853.930176 197.05986 15675.429688 197.082993 3118.860107 198.091415 2208.459961 199.061508 14135.419922 199.077652 2092.439941 200.070175 16508.759766 201.035385 1647.790039 201.040771 1359.530029 201.054398 67607.546875 202.087173 2633.790039 214.085968 63548.640625 215.057678 4575.910156 224.07074 3791.830078 225.05455 9438.040039 226.085403 19362.740234 227.05777 5363.290039 228.065216 20578.929688 229.049362 3198.97998 242.080765 56953.308594 242.106293 2584.149902 243.064529 3772.050049 252.064621 9008.080078 253.049515 10623.169922 270.075775 329207.8125 271.058594 1801.780029 288.020905 6879.959961 288.086243 991053.5 END IONS BEGIN IONS TITLE=CCMSLIB00016291646 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,4-Dihydroxyacetophenone (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1ccc(O)cc1OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C15H13NO5/c1-8(17)11-4-3-10(18)7-14(11)21-15(20)12-6-9(16)2-5-13(12)19/h2-7,18-19H,16H2,1H3 INCHIAUX=CYCRPFRYHUJAGF-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291646 SCANS=10239 50.47604 1388.640015 52.031601 1270.420044 62.016411 1207.670044 63.98822 1293.579956 72.020897 1981.01001 79.054512 1416.52002 80.050034 2922.860107 89.323357 1681.780029 92.549767 16931.439453 104.049744 8489.540039 107.049408 38990.179688 108.044777 13290.169922 116.049812 3392.570068 117.070053 1706.689941 118.192711 1375.329956 120.044792 2428.77002 129.069763 1493.219971 131.047501 1508.75 132.04425 28193.439453 133.052307 2078.23999 133.074966 1618.449951 134.060272 2757.840088 135.043961 86897.4375 136.039169 30272.039062 137.023163 17460.259766 141.069977 2968.22998 144.080658 4764.370117 145.064697 5768.839844 146.096161 2033.589966 147.044006 23262.630859 153.042023 6731.040039 157.064774 4866.560059 158.096481 2005.969971 160.039139 31127.119141 161.059708 6696.660156 169.064987 5854.290039 172.075516 6632.720215 173.05957 14053.280273 174.091095 2953.47998 178.049728 34298.941406 181.064575 2003.849976 183.067245 2122.429932 184.051804 1942.109985 185.059555 2643.590088 186.055099 4288.629883 186.091827 8741.339844 187.062317 3254.429932 196.075638 4853.930176 197.05986 15675.429688 197.082993 3118.860107 198.091415 2208.459961 199.061508 14135.419922 199.077652 2092.439941 200.070175 16508.759766 201.035385 1647.790039 201.040771 1359.530029 201.054398 67607.546875 202.087173 2633.790039 214.085968 63548.640625 215.057678 4575.910156 224.07074 3791.830078 225.05455 9438.040039 226.085403 19362.740234 227.05777 5363.290039 228.065216 20578.929688 229.049362 3198.97998 242.080765 56953.308594 242.106293 2584.149902 243.064529 3772.050049 252.064621 9008.080078 253.049515 10623.169922 270.075775 329207.8125 271.058594 1801.780029 288.020905 6879.959961 288.086243 991053.5 END IONS BEGIN IONS TITLE=CCMSLIB00016291648 PEPMASS=246.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_hydroquinone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccc(O)cc2)c1 INCHI=InChI=1S/C13H11NO4/c14-8-1-6-12(16)11(7-8)13(17)18-10-4-2-9(15)3-5-10/h1-7,15-16H,14H2 INCHIAUX=YFNYWRZOTOSZRK-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291648 SCANS=10240 50.58215 1224.52002 55.026009 1200.670044 58.065899 4417.740234 63.024231 1470.48999 71.158867 1593.859985 80.050102 54094.558594 84.08149 4751.830078 85.076569 1771.959961 86.09687 11248.620117 92.050171 8039.279785 92.05484 1613.880005 92.547951 2251.27002 92.55304 1952.180054 101.184433 1413.72998 108.044693 316568.875 108.059738 1907.910034 121.357948 1601.76001 124.029053 1671.650024 126.054787 2312.340088 129.102142 2936.47998 136.03923 265026.25 143.117783 4109.930176 154.049728 1181582.875 154.070053 6716.879883 154.075699 7696.879883 156.054123 2901.98999 156.149338 7394.759766 172.059875 2632.97998 184.287506 1631.469971 185.081604 1718.449951 190.059662 1669.140015 191.044571 5858.410156 201.079651 3148.25 202.600296 13328.490234 203.160248 1832.719971 216.615707 3735.050049 218.091476 3170.01001 219.075943 7100.169922 223.130936 5894.890137 223.633331 1679.219971 226.319885 1680.780029 228.087662 21622.769531 245.660172 3906.52002 246.07579 254013.3125 246.120651 29261.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016291650 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,4-decadien-1-ol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC=CC=CCOC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-9-12-21-17(20)15-13-14(18)10-11-16(15)19/h6-11,13,19H,2-5,12,18H2,1H3 INCHIAUX=JKEZKXJWAWZZLA-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:3129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291650 SCANS=10241 58.84655 1152.910034 60.33923 1113.290039 64.987 1247.76001 67.051376 1376.569946 67.054962 23064.929688 71.150253 1532.839966 79.054787 1821.670044 80.049973 6112.27002 81.066673 1523.099976 81.070488 15950.790039 83.802551 1440.459961 92.548981 5622.569824 95.086014 21535.560547 97.930077 1343.040039 99.77565 1290.410034 108.044609 52374.359375 108.052147 2794.290039 112.700897 1323.22998 129.101639 4233.740234 129.874115 1424.170044 136.028534 3120.780029 136.039124 90570.40625 137.042435 2223.840088 154.049652 579047.5625 154.075226 3511.209961 174.075394 2610.300049 208.165909 1316.699951 219.133682 2442.530029 290.209747 2248.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016291652 PEPMASS=424.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@]12CC[C@H](OC(=O)c3cc(N)ccc3O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C26H33NO4/c1-25-11-9-17(31-24(30)19-14-16(27)4-7-22(19)28)13-15(25)3-5-18-20-6-8-23(29)26(20,2)12-10-21(18)25/h3-4,7,14,17-18,20-21,28H,5-6,8-13,27H2,1-2H3/t17-,18-,20-,21-,25-,26-/m0/s1 INCHIAUX=VUMZBAGBEQRCHI-YCUFAXBXSA-N PUBMED=5asa_1.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291652 SCANS=10242 50.025959 1272.709961 50.079399 1370.650024 52.087292 1431.02002 52.619961 1236.280029 58.601509 1467.72998 75.555359 1564.829956 80.050072 10966.679688 81.070312 1923.130005 90.650391 1615.52002 92.548653 2509.709961 92.553642 2709.340088 95.036987 6897.029785 95.085716 1853.109985 105.070412 3588.610107 108.044701 33426.238281 110.060242 6419.390137 114.959373 1637.910034 119.085716 3281.709961 121.101227 3625.179932 126.054962 16463.330078 131.085724 4295.649902 133.101562 2438.22998 135.116699 2412.550049 136.0392 424799.3125 136.060501 3049.929932 143.085419 4823.569824 145.100998 4340.22998 147.116486 3302.52002 152.034134 6159.160156 154.049728 4100.569824 157.100952 6220.149902 159.116745 3831.120117 162.018875 2235.97998 171.116882 5700.490234 183.116928 2292.199951 185.132339 3587.189941 197.132126 6747.930176 206.080261 2575.449951 211.147888 2972.889893 213.163361 2430.340088 253.193939 10880.919922 271.046997 3483.350098 271.070862 208865.109375 271.204498 4596.75 289.081879 13119.419922 381.456024 2042.339966 406.102692 11387.480469 406.233673 4039.090088 424.247528 94797.640625 424.305878 3806.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016291655 PEPMASS=424.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_dehydroepiandrosterone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@]12CC[C@H](OC(=O)c3cc(N)ccc3O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C26H33NO4/c1-25-11-9-17(31-24(30)19-14-16(27)4-7-22(19)28)13-15(25)3-5-18-20-6-8-23(29)26(20,2)12-10-21(18)25/h3-4,7,14,17-18,20-21,28H,5-6,8-13,27H2,1-2H3/t17-,18-,20-,21-,25-,26-/m0/s1 INCHIAUX=VUMZBAGBEQRCHI-YCUFAXBXSA-N PUBMED=5asa_1.mzML:scan:3131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291655 SCANS=10243 57.257992 1416.709961 63.053341 1613.540039 80.050247 1871.219971 81.070572 1621.640015 91.764107 1358.27002 92.552856 3011.23999 96.476723 1683.650024 97.961952 1747.23999 108.044563 6149.77002 113.320534 1669.170044 121.597343 1568.859985 133.569489 1808.099976 136.0392 36185.679688 154.049744 75678.546875 154.060059 1172.969971 154.138504 1486.410034 195.122086 4816.149902 271.071564 10295.919922 289.08786 3585.97998 406.10791 2342.899902 424.248077 5288.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016291657 PEPMASS=406.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_estrone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@]12CC[C@@H]3c4ccc(OC(=O)c5cc(N)ccc5O)cc4CC[C@H]3[C@@H]1CCC2=O INCHI=InChI=1S/C25H27NO4/c1-25-11-10-18-17-6-4-16(30-24(29)20-13-15(26)3-8-22(20)27)12-14(17)2-5-19(18)21(25)7-9-23(25)28/h3-4,6,8,12-13,18-19,21,27H,2,5,7,9-11,26H2,1H3/t18-,19-,21+,25+/m1/s1 INCHIAUX=CSWQVNMSFCUCNO-KNPBPUNLSA-N PUBMED=5asa_1.mzML:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291657 SCANS=10244 55.818371 1522.680054 60.568001 1371.540039 62.748249 1271.829956 66.441383 1452.160034 71.899879 1537.349976 76.373642 1493.660034 91.72216 1619.569946 92.552994 2600.580078 95.718697 1642.079956 106.02951 2568.97998 107.085907 2036.630005 126.797836 1675.040039 133.064743 6964.080078 136.038818 4228.790039 145.064713 3103.100098 152.033951 16428.339844 153.069748 1468.390015 154.049652 2906.27002 157.064651 36968.738281 159.080231 9588.650391 171.080582 4445.109863 172.088898 2674.129883 176.070663 2791.370117 179.084869 2110.550049 183.080276 5344.430176 185.096069 5369.790039 197.095612 11730.469727 200.551544 1530.560059 206.081055 3093.899902 211.111313 2381.02002 213.127029 13305.349609 251.732773 1865.040039 253.15834 23837.589844 350.189667 1739.880005 388.18866 8339.299805 406.200684 121062.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016291659 PEPMASS=406.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_estrone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@]12CC[C@@H]3c4ccc(OC(=O)c5cc(N)ccc5O)cc4CC[C@H]3[C@@H]1CCC2=O INCHI=InChI=1S/C25H27NO4/c1-25-11-10-18-17-6-4-16(30-24(29)20-13-15(26)3-8-22(20)27)12-14(17)2-5-19(18)21(25)7-9-23(25)28/h3-4,6,8,12-13,18-19,21,27H,2,5,7,9-11,26H2,1H3/t18-,19-,21+,25+/m1/s1 INCHIAUX=CSWQVNMSFCUCNO-KNPBPUNLSA-N PUBMED=5asa_1.mzML:scan:2814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291659 SCANS=10245 66.826813 1488.920044 70.640877 1500.469971 72.669601 1527.390015 76.43885 1576.939941 78.330811 1540.800049 80.050148 16110.30957 92.049957 2002.560059 92.551964 2798.370117 103.456528 1507.859985 107.049263 1727.569946 108.044647 83281.039062 120.397011 1461.469971 126.055107 2442.340088 128.448898 1959.849976 136.0392 181002.21875 154.049683 300666.90625 157.064087 1808.98999 190.659515 1695.47998 202.56691 1826.180054 207.568939 1708.349976 247.905624 1969.310059 253.157196 2209.050049 273.98703 2139.060059 406.200653 199507.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016291661 PEPMASS=302.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_methyl 4-hydroxyphenylacetate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C16H15NO5/c1-21-15(19)8-10-2-5-12(6-3-10)22-16(20)13-9-11(17)4-7-14(13)18/h2-7,9,18H,8,17H2,1H3 INCHIAUX=UKBCYBGXDUVWCQ-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291661 SCANS=10246 52.304131 2079.72998 53.026981 1899.02002 53.822189 2077.48999 62.816002 2207.459961 80.045212 3574.909912 80.050049 119808.59375 80.054932 4162.930176 82.989647 2269.100098 88.582878 1996.880005 91.860748 2041.349976 92.549652 12982.730469 95.036957 51952.488281 107.049294 6379.27002 107.828033 2530.23999 108.044647 360562.15625 110.279037 2524.379883 119.389931 1956.51001 126.054939 107257.203125 126.064568 3393.899902 135.999207 3115.560059 136.011337 5860.77002 136.017487 17845.980469 136.021866 13758.969727 136.039185 2711877.25 136.056412 16778.630859 136.06076 20884.539062 136.066925 6991.439941 143.428055 1994.099976 154.049622 76291.617188 179.015121 2278.320068 215.437103 2573.629883 284.127411 12880.450195 302.10144 15815.929688 302.137848 32742.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016291663 PEPMASS=302.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_methyl 4-hydroxyphenylacetate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C16H15NO5/c1-21-15(19)8-10-2-5-12(6-3-10)22-16(20)13-9-11(17)4-7-14(13)18/h2-7,9,18H,8,17H2,1H3 INCHIAUX=UKBCYBGXDUVWCQ-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291663 SCANS=10247 56.533169 1115.319946 66.724503 1225.709961 69.206886 1393.920044 80.050072 8363.05957 91.054764 10728.730469 92.55056 4549.129883 93.070229 3577.01001 95.037193 2816.02002 95.049698 5277.009766 104.506561 1297.089966 105.045273 1723.430054 108.044678 31738.189453 110.946129 1443.869995 121.064934 207218.328125 124.039703 3032.870117 126.054817 3901.97998 129.102234 2060.290039 136.028168 2560.600098 136.039215 104913.859375 136.049789 2909.149902 149.047302 1910.280029 149.059647 75538.070312 149.071823 1344.219971 153.041931 25145.189453 154.04982 37141.339844 168.079819 1702.599976 181.097153 1924.969971 196.075272 3344.969971 224.071045 4892.299805 242.080643 10739.009766 302.101471 7080.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016291665 PEPMASS=319.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_methyl 4-hydroxyphenylacetate (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)Cc1ccc(OC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C16H15NO5/c1-21-15(19)8-10-2-5-12(6-3-10)22-16(20)13-9-11(17)4-7-14(13)18/h2-7,9,18H,8,17H2,1H3 INCHIAUX=UKBCYBGXDUVWCQ-UHFFFAOYSA-N PUBMED=5asa_1.mzML:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291665 SCANS=10248 65.175362 1461.619995 73.623032 1424.569946 80.050011 23020.019531 81.053383 1623.5 86.096977 4997.910156 88.409302 1497.52002 89.618141 1349.579956 92.547997 3355.929932 92.553207 3131.360107 94.519173 1397.130005 95.03701 10881.330078 103.357811 1335.72998 107.049461 1678.449951 108.038933 1504.530029 108.044632 72690.851562 108.052109 2780.360107 109.047951 4278.240234 113.128502 1505.050049 126.054893 24120.539062 136.017685 5986.759766 136.039169 820533.6875 136.056488 4355.009766 136.060837 7065.509766 137.034668 1975.949951 137.042786 26877.490234 138.018539 2163.98999 138.044342 18839.099609 154.049484 22292.220703 164.033981 29074.460938 165.037613 23299.619141 166.013535 4246.450195 166.039093 27501.960938 184.024521 5946.77002 197.512741 1495.5 201.10228 4512.02002 243.149414 2406.949951 252.155167 3632.100098 274.11792 10047.44043 302.101624 52301.980469 317.075714 7605.540039 319.081665 103032.28125 319.178619 2098.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016291667 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C1=CC(=C(C=C1N)C(=O)O)O INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) INCHIAUX=KBOPZPXVLCULAV-UHFFFAOYSA-N PUBMED=5asa_13.mzML:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291667 SCANS=10249 54.37233 911.5 56.050331 1327.170044 56.340931 889.789978 59.708889 1230.26001 63.44022 1090.01001 67.054764 1443.98999 71.061073 15149.450195 80.045692 1837.48999 80.050117 21825.0 84.081383 138339.65625 84.085243 2542.689941 86.097 2118.25 92.049919 4969.640137 92.547684 1560.050049 92.552887 2708.550049 93.068993 1192.650024 96.832672 1101.48999 108.044678 171657.734375 111.044144 3713.610107 130.982208 1444.300049 136.0392 134348.140625 152.070938 2823.699951 154.049713 806770.8125 154.075272 3911.780029 154.083755 2911.26001 154.10701 2599.360107 154.133682 170684.15625 163.898544 1408.140015 166.472031 1242.73999 174.593658 1273.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016291669 PEPMASS=299.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-Pentylaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCc1ccc(NC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C18H22N2O2/c1-2-3-4-5-13-6-9-15(10-7-13)20-18(22)16-12-14(19)8-11-17(16)21/h6-12,21H,2-5,19H2,1H3,(H,20,22) INCHIAUX=DATPLJIVZYUMLI-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291669 SCANS=10250 52.019161 2158.929932 53.039558 3389.189941 54.07859 2407.709961 55.753738 2436.98999 58.029591 14499.5 58.063519 2044.199951 58.06596 15790.290039 63.47435 2342.659912 67.042503 4025.110107 73.065422 2701.399902 73.971222 2632.120117 74.764992 4369.740234 75.092216 5696.379883 77.039352 3380.419922 77.423218 3320.149902 78.594307 2804.399902 78.82766 2582.75 80.045181 3128.959961 80.050072 152552.140625 80.054909 5900.450195 83.060997 4859.279785 84.081009 2975.649902 86.060608 620765.0 86.064537 12572.75 86.09697 16343.660156 87.099991 2979.590088 91.018517 2891.209961 91.054741 159255.515625 91.059143 2697.620117 92.549507 4881.140137 95.03701 73759.046875 95.043213 5157.109863 95.049622 18176.160156 103.08696 207741.65625 105.026497 7535.290039 105.033813 372754.59375 107.048668 2937.22998 108.04467 470030.53125 110.071564 127640.507812 111.09182 10375.910156 118.028847 8885.929688 118.064903 2407.800049 119.049294 16132.599609 121.028557 6029.0 121.123016 6035.080078 121.624474 2681.600098 126.054977 154889.03125 126.064293 6358.629883 127.035896 15618.69043 129.10228 4654.890137 135.998917 3983.709961 136.011322 7288.560059 136.017654 22322.550781 136.022079 19306.460938 136.039215 3040818.0 136.05661 15562.990234 136.060883 22514.560547 136.067108 7124.149902 141.01445 12196.839844 146.023468 42915.179688 156.149292 9074.080078 159.041367 7978.169922 162.054672 6279.72998 164.034012 99921.59375 166.077087 3337.600098 168.14949 6349.839844 170.164963 26741.289062 171.168259 3029.580078 178.077271 10799.070312 179.085281 28200.990234 181.100983 30867.259766 190.083527 8863.209961 190.122391 6389.5 193.097763 10817.849609 196.094131 5616.709961 196.111938 80204.203125 197.076828 5557.359863 197.095947 192302.546875 198.072235 35533.78125 201.207123 2776.23999 208.112823 3509.959961 210.127502 47587.390625 227.222397 11344.959961 253.1698 6338.75 264.138092 5963.950195 281.055328 477729.59375 281.164307 142485.53125 298.995087 12251.900391 299.065857 1984153.0 299.140411 23684.640625 299.176514 49520.160156 300.068115 3223.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016291671 PEPMASS=299.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-Pentylaniline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCc1ccc(NC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C18H22N2O2/c1-2-3-4-5-13-6-9-15(10-7-13)20-18(22)16-12-14(19)8-11-17(16)21/h6-12,21H,2-5,19H2,1H3,(H,20,22) INCHIAUX=DATPLJIVZYUMLI-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:2245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291671 SCANS=10251 57.07066 1757.449951 57.410839 1430.280029 63.632259 1540.930054 65.039368 5115.209961 71.086182 4714.009766 73.255211 1537.099976 80.05014 60174.769531 86.097054 5620.089844 89.558403 1887.380005 91.054848 4936.759766 92.050087 25695.730469 92.549957 10748.400391 93.058487 2327.810059 94.065628 138554.03125 95.037209 15207.620117 103.82869 1686.930054 106.06575 6470.450195 108.044724 238565.921875 110.060364 200441.65625 110.068672 2374.139893 111.044418 6241.0 111.091949 9012.790039 121.123451 7329.319824 126.05497 34454.480469 136.017685 6739.259766 136.039261 915148.125 136.066956 3037.419922 154.049774 291651.09375 156.150024 5484.669922 162.127548 25161.859375 164.14328 326477.9375 168.148819 4707.299805 170.164764 16389.609375 190.12294 7960.600098 208.132629 3968.699951 213.206223 2560.110107 223.086792 2717.959961 227.222733 10336.379883 229.097488 4086.439941 240.231842 23564.630859 264.683533 1954.280029 281.164612 39163.941406 282.149994 2493.199951 299.175049 659040.4375 299.639496 5012.120117 303.46344 1980.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016291673 PEPMASS=221.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_cyclopentylamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NC2CCCC2)c1 INCHI=InChI=1S/C12H16N2O2/c13-8-5-6-11(15)10(7-8)12(16)14-9-3-1-2-4-9/h5-7,9,15H,1-4,13H2,(H,14,16) INCHIAUX=YKYAAMGJCFVTOD-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291673 SCANS=10252 53.039619 7998.25 53.559071 5804.870117 54.73756 5711.390137 55.281239 9071.679688 58.0658 5938.240234 65.03923 9827.259766 68.020302 6445.319824 69.070633 148407.015625 80.050056 181169.890625 86.096962 223909.625 92.049843 62284.769531 92.054451 6248.830078 92.552483 27039.650391 93.033531 7802.140137 95.03688 49483.621094 107.06076 7807.680176 108.044693 1015176.5 110.060303 632576.8125 111.044022 15419.790039 112.076057 8270.570312 122.060417 50298.859375 126.054947 110807.460938 135.055237 442055.4375 136.011536 17389.330078 136.01767 54816.019531 136.021988 40998.230469 136.039215 6895415.0 136.056473 37744.648438 136.060822 43657.761719 136.067062 17306.029297 152.058151 14359.639648 153.043076 31512.259766 153.065704 398973.03125 154.049698 1300727.75 156.149246 11077.480469 165.065735 157844.75 168.15033 6952.959961 203.081161 10136.679688 203.117813 88411.898438 221.092941 46648.390625 221.128174 3436789.5 221.172852 27734.699219 224.562408 6372.5 237.134277 10413.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016291675 PEPMASS=221.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_cyclopentylamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NC2CCCC2)c1 INCHI=InChI=1S/C12H16N2O2/c13-8-5-6-11(15)10(7-8)12(16)14-9-3-1-2-4-9/h5-7,9,15H,1-4,13H2,(H,14,16) INCHIAUX=YKYAAMGJCFVTOD-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291675 SCANS=10253 51.77874 1269.890015 53.03965 1871.599976 55.2812 3944.679932 58.066021 7253.240234 58.215351 1387.219971 58.661789 1402.550049 67.055168 1951.060059 69.070641 119142.742188 70.065849 3741.189941 70.832832 1536.199951 73.641243 1465.060059 80.050087 32622.650391 84.081429 12892.480469 84.867409 1484.609985 86.097008 344820.78125 92.050034 6374.850098 92.550743 3734.379883 95.036942 11823.25 102.354523 1557.290039 105.02655 2349.830078 105.028473 1541.699951 105.033813 73869.046875 105.041092 3134.340088 108.044708 129553.148438 110.060257 4345.709961 111.092041 8827.830078 112.075974 290394.0 117.044594 1779.910034 121.122688 2207.0 121.54142 1595.170044 126.054993 31140.759766 131.068649 2219.679932 133.065353 1838.699951 134.060226 6698.060059 136.017654 6107.100098 136.03923 830994.4375 143.118362 2146.26001 154.049774 36631.800781 156.149277 7698.279785 161.066437 2888.27002 161.615936 1703.300049 162.091187 209522.25 164.034622 2439.290039 168.150208 8485.330078 170.164734 5591.009766 176.08963 8615.05957 177.073868 3926.149902 179.044952 32135.5 179.059845 2811.419922 191.080551 2216.590088 203.081161 17511.919922 203.100525 16476.380859 203.118042 3118.169922 209.091537 2818.219971 221.092346 57806.839844 221.128235 1760028.0 221.163452 21313.150391 221.170944 6421.879883 221.185577 5049.200195 227.221802 3536.97998 237.134491 7569.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016291677 PEPMASS=471.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-tritylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c1 INCHI=InChI=1S/C32H26N2O2/c33-27-18-21-30(35)29(22-27)31(36)34-28-19-16-26(17-20-28)32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-22,35H,33H2,(H,34,36) INCHIAUX=LFAWLCNKTTYYLW-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:2947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291677 SCANS=10254 52.35585 7443.430176 60.778191 3354.340088 72.239212 3336.530029 75.958603 3545.02002 80.050018 20598.330078 83.060402 4177.640137 91.054733 33907.308594 92.049744 3803.75 92.547653 14274.589844 92.55426 10839.75 95.037064 4568.189941 101.451401 3796.899902 105.826591 3718.699951 108.04467 56591.019531 110.060303 28832.949219 115.054657 19021.310547 116.427063 4175.819824 120.044197 5279.089844 126.05378 4288.430176 136.039215 169924.953125 136.046829 2704.689941 148.039276 17938.609375 154.050018 26717.949219 165.069702 1520830.25 165.166061 4198.77002 167.086655 5940.589844 175.085571 3986.290039 180.080505 304960.6875 194.231064 4007.72998 196.111969 5080.450195 202.077805 25922.949219 210.171936 4174.930176 215.085388 72778.617188 221.341049 4620.709961 226.076935 5596.330078 227.084625 12173.860352 228.069672 7596.060059 228.092987 289454.03125 228.116425 7274.490234 230.096664 5214.459961 235.122559 6069.580078 236.125839 10376.549805 237.668198 4219.709961 239.084122 7152.569824 241.100449 42366.121094 241.125946 5139.790039 241.131714 4701.830078 242.108292 15331.370117 243.116531 1964267.25 243.167999 15833.669922 243.197586 4984.990234 249.066269 5210.649902 256.112 5723.799805 258.127319 1330505.125 277.061951 5152.25 292.485779 4539.379883 308.729431 5051.069824 325.080353 5742.060059 336.174072 10483.040039 352.181458 5625.02002 393.159302 94667.34375 454.356567 4322.839844 471.206024 165523.640625 471.316803 14796.129883 472.112152 44857.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016291679 PEPMASS=191.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-Propynylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCNC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C10H10N2O2/c1-2-5-12-10(14)8-6-7(11)3-4-9(8)13/h1,3-4,6,13H,5,11H2,(H,12,14) INCHIAUX=JVGSZTIPYSVMHN-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291679 SCANS=10255 58.06572 4025.610107 68.049911 4111.209961 69.045273 1558.609985 72.041901 1066.780029 72.045143 14483.259766 82.029297 1570.130005 82.065811 1766.119995 85.071411 1599.949951 85.076576 44770.710938 86.096992 12220.660156 88.390228 1224.660034 92.049942 2066.100098 92.548393 5524.200195 94.065178 4143.580078 95.049431 2309.77002 97.076469 1649.939941 98.363747 1441.050049 99.091667 4448.049805 107.049339 42568.851562 108.081161 6003.680176 111.09169 3709.850098 115.08683 3039.389893 117.138359 1931.5 118.028587 3549.149902 118.064339 1493.119995 119.060493 1762.23999 120.044411 8892.219727 120.068604 1496.349976 120.096687 1662.719971 121.052467 1642.810059 122.06002 14872.030273 122.083298 1644.839966 131.060104 2969.340088 132.04483 1334.680054 135.09137 9057.669922 136.038834 1621.72998 136.075317 4471.350098 140.081177 1780.859985 146.023224 2735.26001 146.99826 1741.310059 147.054489 1214.449951 147.091339 9159.759766 148.038864 3258.949951 153.041306 1174.650024 155.121948 1516.050049 156.14946 1291.52002 160.044434 1856.089966 162.13121 1564.300049 163.072617 1836.060059 163.086258 40707.078125 164.033798 12434.30957 165.082214 1975.52002 168.149216 2066.179932 170.164505 4526.560059 176.080475 1221.060059 182.095932 1498.859985 190.99057 1973.719971 191.064423 5850.259766 191.080963 28640.029297 191.117523 73442.953125 191.62706 3607.600098 191.667938 1716.23999 209.091751 64622.988281 213.886688 1212.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016291681 PEPMASS=191.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-Propynylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCNC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C10H10N2O2/c1-2-5-12-10(14)8-6-7(11)3-4-9(8)13/h1,3-4,6,13H,5,11H2,(H,12,14) INCHIAUX=JVGSZTIPYSVMHN-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291681 SCANS=10256 55.817669 3565.26001 58.0658 5308.140137 59.225498 5000.990234 63.43903 4875.310059 72.045128 93674.242188 77.038979 5726.419922 79.054787 5830.5 82.029259 15156.110352 82.06588 7091.72998 85.07666 39188.191406 86.096657 13794.370117 92.049591 17094.060547 92.549156 22026.279297 94.065521 12816.280273 95.049553 22662.0 96.509827 4849.25 99.055641 7390.669922 106.04007 15930.160156 107.049438 480731.71875 107.055862 7480.810059 108.044456 22638.660156 108.081009 24541.630859 118.028732 21332.740234 118.065338 5606.290039 119.060501 17733.640625 120.044533 46132.839844 121.05233 11430.55957 122.059998 84756.25 124.075272 7634.330078 132.043839 8019.149902 135.091614 55083.269531 136.0392 26891.929688 136.075577 23686.75 143.72319 5045.939941 146.023438 28348.529297 147.055099 10513.070312 147.091568 52248.148438 148.039093 14509.599609 148.062988 8843.509766 152.033966 10117.950195 153.041992 9237.019531 163.086426 215248.0625 164.034149 55193.390625 170.571533 4924.600098 191.045013 11321.740234 191.063126 6053.540039 191.081345 330935.75 191.103195 5447.450195 191.117615 508261.125 195.298492 5107.680176 209.091812 227154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016291684 PEPMASS=236.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-amino-1-methylpiperidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)N2CCC(N)CC2)c1 INCHI=InChI=1S/C12H17N3O2/c13-8-3-5-15(6-4-8)12(17)10-7-9(14)1-2-11(10)16/h1-2,7-8,16H,3-6,13-14H2 INCHIAUX=UZSXWWJLEJTHAU-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291684 SCANS=10257 58.065979 60457.410156 58.068161 966.659973 58.068901 1747.380005 59.665878 1321.089966 72.045097 111737.257812 72.081497 2612.169922 73.048492 1887.890015 78.872559 1684.969971 80.050034 15070.780273 81.053047 1941.869995 84.081337 66371.703125 85.076622 2791.560059 85.084511 1804.290039 86.096962 165705.375 87.10009 3586.360107 92.552017 3269.51001 95.037086 7194.709961 101.107597 4791.160156 103.123306 93841.882812 103.128738 1929.670044 104.126717 1817.650024 108.044609 47602.339844 108.051857 2247.550049 109.047928 1679.099976 110.060173 4743.899902 111.091881 8069.330078 113.107277 1680.619995 115.086693 5798.77002 116.240837 1624.699951 120.044403 6880.060059 120.08107 3609.409912 126.05497 11743.980469 129.102417 10148.160156 133.039413 7619.529785 134.095734 2505.780029 136.039154 480261.65625 136.075317 4672.540039 137.042816 24003.5 138.044662 8321.469727 142.133392 3767.0 143.117645 3311.419922 146.059616 1942.050049 146.094009 2087.080078 147.055191 12200.400391 148.039154 3669.419922 148.075531 5792.02002 150.054626 2962.070068 152.034119 15859.049805 154.04982 4659.720215 156.149307 11255.360352 161.034424 8690.0 163.049789 5825.930176 163.085815 3854.310059 164.034286 1947.48999 164.721558 1636.819946 166.049759 3412.719971 169.560593 1915.180054 170.164764 2958.129883 175.050247 2956.560059 175.086533 4804.77002 176.070755 3282.23999 177.065186 9739.94043 178.037338 7119.339844 178.133224 2199.070068 178.564392 2160.899902 179.044739 6892.180176 181.063339 7718.799805 181.071442 3538.149902 181.096863 893388.1875 181.129776 6448.040039 182.10054 47891.039062 189.065567 22310.109375 189.082092 2202.060059 189.089035 2085.030029 191.081024 26737.140625 193.060196 2060.429932 193.097061 3876.370117 201.094238 2792.149902 202.13382 10680.75 206.090744 2410.100098 207.076569 35483.121094 207.095123 4153.319824 208.097748 14574.389648 209.09166 13822.160156 218.093826 2317.340088 218.129089 10168.990234 220.107941 26088.5 225.204712 1649.349976 236.127029 27521.859375 236.17482 8943.040039 238.155167 1727.199951 246.0858 2416.939941 246.123276 129772.890625 247.126678 10315.469727 248.139191 28636.060547 249.141754 2427.26001 264.133789 187037.515625 265.136902 15708.879883 291.148163 3139.639893 291.18103 79353.21875 291.20752 1434.140015 292.183502 6983.02002 309.154816 4192.22998 309.191376 167460.859375 310.194397 16132.290039 317.076172 1973.48999 381.152466 3577.149902 426.213226 3280.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016291686 PEPMASS=323.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-Amino-4-bromophenol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Nc2cc(O)ccc2Br)c1 INCHI=InChI=1S/C13H11BrN2O3/c14-10-3-2-8(17)6-11(10)16-13(19)9-5-7(15)1-4-12(9)18/h1-6,17-18H,15H2,(H,16,19) INCHIAUX=PNJGMUKQKQNAMI-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291686 SCANS=10258 53.03944 2242.949951 54.79826 1536.339966 59.323311 1474.589966 60.681019 1917.319946 68.013863 3503.709961 80.007751 2175.25 80.01368 2511.459961 80.050102 186589.640625 81.03389 5580.490234 86.097137 3787.330078 92.548233 2747.169922 92.553307 2091.889893 95.03698 46113.738281 107.049423 2663.449951 108.044693 409982.375 109.052513 122386.976562 121.793373 2073.570068 126.055008 125800.773438 129.102417 2390.669922 136.011459 5854.029785 136.017624 16341.44043 136.021912 10963.370117 136.03923 2228174.75 136.056442 13970.55957 136.060898 17192.919922 136.073227 3513.129883 137.042389 3388.610107 141.42395 1924.430054 150.091202 3131.540039 153.042526 4570.060059 154.049652 66354.757812 169.051941 2627.840088 169.075851 3693.98999 181.051743 3892.429932 186.078674 5260.839844 187.935257 6254.339844 187.970398 831166.1875 197.070648 7200.339844 198.059692 4374.009766 198.078629 118146.28125 198.097198 3516.889893 209.092453 2507.330078 212.081909 2102.409912 213.065872 3547.399902 214.073181 7316.779785 238.638031 2262.48999 241.057968 1976.910034 242.068192 80536.539062 242.138824 1993.900024 244.152969 2711.97998 251.092621 15120.860352 264.133636 3730.719971 305.13913 5338.080078 308.16153 7281.720215 322.984222 37494.441406 323.185181 39161.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016291688 PEPMASS=257.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-ethylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccccc1NC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C15H16N2O2/c1-2-10-5-3-4-6-13(10)17-15(19)12-9-11(16)7-8-14(12)18/h3-9,18H,2,16H2,1H3,(H,17,19) INCHIAUX=PPUGFPYNZTUSAK-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291688 SCANS=10259 59.74052 1310.400024 61.39946 1298.73999 65.039291 2808.929932 68.492332 1709.890015 70.083031 1592.050049 70.955063 1562.880005 73.36924 1634.219971 80.050087 51369.011719 80.054817 2077.879883 86.588448 1568.160034 88.82943 1503.22998 92.050003 6068.129883 92.547127 3567.139893 92.553337 4763.290039 93.057739 18405.869141 94.060806 2917.820068 94.065559 139282.09375 95.036987 15653.099609 99.092117 16888.859375 101.6073 1649.119995 103.054497 2838.330078 104.982933 1459.099976 105.070396 4254.060059 106.065681 4805.850098 107.385063 1576.0 108.038963 3292.560059 108.044662 182857.5625 110.060303 179962.484375 111.044273 7553.759766 111.0923 1951.589966 118.065147 5821.529785 120.044357 2619.199951 120.080772 20880.910156 122.060753 1965.160034 122.096519 396876.34375 126.054993 33518.03125 127.035133 3346.76001 128.03891 2699.090088 128.143677 1886.199951 130.065125 40393.839844 136.039185 825035.75 146.059738 11480.280273 148.075409 25837.039062 154.049683 229392.4375 159.091537 2440.189941 160.095413 4416.720215 171.092224 1802.52002 189.063293 2241.090088 190.048569 1664.76001 198.114655 1724.939941 239.117172 19545.390625 240.101974 2467.030029 257.072449 4657.740234 257.12796 571100.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016291690 PEPMASS=403.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_oleylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C25H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-25(29)23-21-22(26)18-19-24(23)28/h9-10,18-19,21,28H,2-8,11-17,20,26H2,1H3,(H,27,29)/b10-9- INCHIAUX=CSIIDKYEOOHUOL-KTKRTIGZSA-N PUBMED=5asa_5.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291690 SCANS=10260 50.38995 2433.620117 55.052799 4084.0 55.055092 43314.511719 57.07074 16015.099609 61.828758 2710.090088 63.43008 2632.73999 65.039383 24771.660156 67.054871 3512.540039 69.070663 63743.078125 69.676308 2982.080078 71.086166 11871.980469 74.963913 2848.040039 80.050056 95465.140625 80.674622 3192.719971 80.88269 3022.899902 82.065666 9137.219727 83.086067 40565.140625 84.067902 2974.689941 85.101837 6992.879883 92.049988 35493.328125 92.551117 16028.80957 93.033974 12648.730469 95.036987 51568.898438 97.101517 30823.199219 108.044662 296910.21875 110.06031 869823.375 111.044327 69139.40625 111.116966 9608.549805 112.07589 3245.590088 122.059799 9477.929688 126.055 97785.4375 126.064423 4194.52002 134.047333 9645.259766 135.055817 18163.75 136.011505 7606.109863 136.017685 23113.570312 136.022018 19835.689453 136.0392 2949126.0 136.05658 16376.719727 136.060715 18826.539062 136.072998 5255.350098 137.04303 8448.580078 145.859879 4256.299805 153.041733 32409.730469 153.065704 52419.550781 154.049744 28662.320312 156.174057 4766.25 165.065826 23992.689453 170.190079 4554.77002 198.26593 3556.310059 212.236572 4523.080078 218.977478 3609.120117 261.920685 3536.909912 266.28418 4748.759766 268.299469 591381.1875 305.220032 7041.689941 319.237885 8361.099609 403.221344 9460.139648 403.331329 1621277.75 403.415253 6585.859863 403.441864 11548.55957 404.331787 3836.560059 421.595825 4405.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016291692 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_primaquine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(N(C(=O)c2cc(N)ccc2O)C(C)CCCN)c2ncccc2c1 INCHI=InChI=1S/C22H26N4O3/c1-14(5-3-9-23)26(22(28)18-12-16(24)7-8-20(18)27)19-13-17(29-2)11-15-6-4-10-25-21(15)19/h4,6-8,10-14,27H,3,5,9,23-24H2,1-2H3 INCHIAUX=DAOLZLQANZZCHZ-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291692 SCANS=10261 53.039589 13746.820312 54.33812 9905.099609 56.0219 10429.719727 58.62101 12068.950195 58.9454 11206.080078 59.377239 13212.879883 60.21373 10451.530273 60.281971 11051.980469 60.761978 10514.589844 62.166679 11267.730469 66.073753 10178.169922 68.918213 12209.44043 69.070587 148152.625 74.91169 10813.370117 80.050003 105941.851562 80.217644 13690.290039 86.096992 1633032.25 86.101097 27821.300781 92.546799 15880.120117 92.552132 42675.449219 95.036827 78244.273438 108.037529 27375.599609 108.044708 442737.65625 108.052094 26635.099609 110.060333 305373.25 112.076378 16643.130859 122.060318 68839.59375 126.054901 138364.640625 131.060364 13850.879883 132.068176 215178.96875 136.01152 22970.589844 136.017654 63062.0 136.022064 53202.179688 136.039246 8688572.0 136.05661 44620.890625 136.060822 70154.5625 144.068253 58724.140625 153.041824 39543.019531 153.065598 121366.640625 160.062973 243607.3125 165.065689 310717.59375 174.078903 30383.570312 175.075089 87568.46875 175.086456 4107584.5 187.085938 89892.960938 201.102844 17765.759766 202.105148 18454.699219 221.128204 4387903.0 226.125046 15014.700195 235.143127 15541.19043 241.132965 90230.179688 243.148941 570258.4375 260.175415 275681.21875 265.655334 13830.879883 395.207397 1882213.375 END IONS BEGIN IONS TITLE=CCMSLIB00016291694 PEPMASS=221.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_piperidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)N2CCCCC2)c1 INCHI=InChI=1S/C12H16N2O2/c13-9-4-5-11(15)10(8-9)12(16)14-6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,13H2 INCHIAUX=PGEKARUWJIYSGP-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291694 SCANS=10262 53.039619 7998.25 53.559071 5804.870117 54.73756 5711.390137 55.281239 9071.679688 58.0658 5938.240234 65.03923 9827.259766 68.020302 6445.319824 69.070633 148407.015625 80.050056 181169.890625 86.096962 223909.625 92.049843 62284.769531 92.054451 6248.830078 92.552483 27039.650391 93.033531 7802.140137 95.03688 49483.621094 107.06076 7807.680176 108.044693 1015176.5 110.060303 632576.8125 111.044022 15419.790039 112.076057 8270.570312 122.060417 50298.859375 126.054947 110807.460938 135.055237 442055.4375 136.011536 17389.330078 136.01767 54816.019531 136.021988 40998.230469 136.039215 6895415.0 136.056473 37744.648438 136.060822 43657.761719 136.067062 17306.029297 152.058151 14359.639648 153.043076 31512.259766 153.065704 398973.03125 154.049698 1300727.75 156.149246 11077.480469 165.065735 157844.75 168.15033 6952.959961 203.081161 10136.679688 203.117813 88411.898438 221.092941 46648.390625 221.128174 3436789.5 221.172852 27734.699219 224.562408 6372.5 237.134277 10413.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016291696 PEPMASS=221.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_piperidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)N2CCCCC2)c1 INCHI=InChI=1S/C12H16N2O2/c13-9-4-5-11(15)10(8-9)12(16)14-6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,13H2 INCHIAUX=PGEKARUWJIYSGP-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291696 SCANS=10263 51.77874 1269.890015 53.03965 1871.599976 55.2812 3944.679932 58.066021 7253.240234 58.215351 1387.219971 58.661789 1402.550049 67.055168 1951.060059 69.070641 119142.742188 70.065849 3741.189941 70.832832 1536.199951 73.641243 1465.060059 80.050087 32622.650391 84.081429 12892.480469 84.867409 1484.609985 86.097008 344820.78125 92.050034 6374.850098 92.550743 3734.379883 95.036942 11823.25 102.354523 1557.290039 105.02655 2349.830078 105.028473 1541.699951 105.033813 73869.046875 105.041092 3134.340088 108.044708 129553.148438 110.060257 4345.709961 111.092041 8827.830078 112.075974 290394.0 117.044594 1779.910034 121.122688 2207.0 121.54142 1595.170044 126.054993 31140.759766 131.068649 2219.679932 133.065353 1838.699951 134.060226 6698.060059 136.017654 6107.100098 136.03923 830994.4375 143.118362 2146.26001 154.049774 36631.800781 156.149277 7698.279785 161.066437 2888.27002 161.615936 1703.300049 162.091187 209522.25 164.034622 2439.290039 168.150208 8485.330078 170.164734 5591.009766 176.08963 8615.05957 177.073868 3926.149902 179.044952 32135.5 179.059845 2811.419922 191.080551 2216.590088 203.081161 17511.919922 203.100525 16476.380859 203.118042 3118.169922 209.091537 2818.219971 221.092346 57806.839844 221.128235 1760028.0 221.163452 21313.150391 221.170944 6421.879883 221.185577 5049.200195 227.221802 3536.97998 237.134491 7569.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016291698 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_octylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCNC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C15H24N2O2/c1-2-3-4-5-6-7-10-17-15(19)13-11-12(16)8-9-14(13)18/h8-9,11,18H,2-7,10,16H2,1H3,(H,17,19) INCHIAUX=DPYFNXCSGXJPQU-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291698 SCANS=10264 57.070728 15395.150391 57.206211 1112.900024 67.054863 3062.870117 69.070358 1380.130005 70.06601 1705.339966 80.756798 1313.98999 81.033798 4431.740234 92.547707 7639.689941 92.554367 6002.870117 96.081093 2000.709961 97.101288 1665.859985 98.060219 2454.669922 98.096764 1810.660034 108.044449 6155.899902 109.021141 2015.420044 109.028702 69573.90625 109.034378 1503.02002 109.036339 2261.570068 110.060181 5172.77002 111.092369 1913.119995 114.127769 2458.22998 116.143517 22458.900391 119.059807 1845.219971 120.063026 1844.280029 121.782188 1369.540039 122.059914 4378.470215 123.044037 6496.790039 124.039284 2556.629883 124.063141 4044.139893 124.075699 4057.48999 125.047112 13925.450195 125.070953 1986.48999 126.055 100350.90625 127.039169 2022.030029 130.159454 1543.199951 131.850601 1540.459961 133.064346 2091.969971 136.039154 9088.360352 136.075531 2970.800049 137.042587 5182.02002 138.055008 18610.289062 138.078522 1961.150024 139.062866 9231.230469 139.086502 38216.21875 140.07048 3414.939941 141.743439 1495.920044 147.055206 2926.870117 148.058609 2530.98999 150.054565 3866.389893 150.091644 1745.76001 151.050278 2144.360107 152.07048 22000.710938 153.066101 7148.660156 153.077454 2388.969971 153.101379 3631.22998 154.049057 1407.390015 154.074905 1995.099976 154.086258 12615.040039 158.662186 1404.060059 160.053589 1473.25 162.055328 1451.780029 164.07045 3914.689941 165.065628 11332.459961 166.072983 4634.890137 166.085754 2941.600098 167.081512 14867.0 168.089233 24903.599609 175.085754 1681.180054 176.013641 1581.98999 178.08548 1845.040039 179.045578 10412.610352 179.081268 55046.839844 180.04892 9738.179688 180.089157 6439.109863 181.097061 6130.080078 192.048569 5793.640137 192.137817 2211.620117 193.0979 1800.630005 194.104767 28365.539062 210.05864 4989.899902 219.076569 8215.950195 220.079437 50458.738281 220.13266 4834.189941 222.149246 2453.909912 223.156769 1679.969971 224.164215 295104.125 234.14801 2581.570068 236.164169 89617.703125 237.195755 27052.179688 238.180405 5131.069824 248.163864 6623.819824 250.168243 3382.679932 265.135925 27127.789062 265.190674 359773.59375 265.249664 2392.620117 265.264069 4124.060059 266.283264 2526.27002 267.7547 1751.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016291700 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_octylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCNC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C15H24N2O2/c1-2-3-4-5-6-7-10-17-15(19)13-11-12(16)8-9-14(13)18/h8-9,11,18H,2-7,10,16H2,1H3,(H,17,19) INCHIAUX=DPYFNXCSGXJPQU-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291700 SCANS=10265 55.596519 3436.909912 57.07077 56976.980469 65.039322 10716.679688 66.296638 7736.200195 71.086304 64347.519531 75.191406 3795.219971 80.045692 8097.689941 80.050102 115715.460938 82.065666 6660.790039 83.279556 3624.530029 92.049957 35634.390625 92.548447 15919.629883 93.033791 10987.259766 94.082024 3653.149902 95.036911 24629.240234 96.818817 5020.25 107.060623 8803.019531 108.04467 582753.0625 110.060318 886390.0 111.044312 45929.640625 117.045036 6257.100098 126.054947 46819.679688 130.148788 7604.609863 130.159012 350920.65625 133.991592 4030.72998 135.055237 361772.90625 135.070251 5749.069824 135.992218 4909.930176 136.0177 15063.19043 136.039215 2166291.25 136.056366 11665.5 136.060822 15710.049805 137.042221 9682.30957 153.065826 22427.589844 154.049698 982244.625 179.044861 9359.919922 180.048462 19781.480469 191.045395 4696.029785 192.048233 9719.879883 219.076065 15476.740234 220.079498 69160.71875 247.180267 61744.761719 265.135498 33866.710938 265.141174 40739.660156 265.190643 3334424.5 265.248505 20341.009766 265.26593 10173.5 END IONS BEGIN IONS TITLE=CCMSLIB00016291702 PEPMASS=325.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(N)ccc1O INCHI=InChI=1S/C16H15F3N2O2/c1-21(15(23)13-8-12(20)6-7-14(13)22)9-10-2-4-11(5-3-10)16(17,18)19/h2-8,22H,9,20H2,1H3 INCHIAUX=BEVWUUNECLPYBS-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291702 SCANS=10266 53.975601 12279.349609 54.034809 19027.919922 56.06242 12973.849609 58.029758 13722.44043 79.042343 62920.460938 80.050079 506276.25 91.054398 19332.039062 92.049843 27400.5 92.547684 62038.921875 92.554283 42442.300781 94.065643 26920.900391 95.036873 147798.140625 107.03701 99166.960938 108.044662 2038516.125 109.045036 329866.96875 109.052498 222366.328125 110.060158 60643.539062 117.056847 21998.400391 120.080917 29285.080078 121.052147 49135.691406 122.059914 89435.8125 125.046928 78049.382812 125.865242 15330.410156 126.05497 310675.46875 127.027939 13313.379883 127.035378 575778.8125 129.050934 21980.720703 129.10289 16584.369141 130.065048 64065.929688 133.039047 90541.523438 134.047668 91132.226562 135.031403 349556.59375 135.047424 28051.830078 136.017593 81040.421875 136.021835 58841.570312 136.039215 11086379.0 136.056351 75235.492188 136.060684 83798.0625 136.06691 31209.349609 137.070633 126029.15625 139.035797 30791.710938 140.043045 1067776.875 141.050613 113301.382812 147.055084 19292.429688 148.050995 33949.53125 148.062973 834929.6875 149.071091 261165.15625 150.071487 181798.453125 153.041901 2066512.25 154.049698 1061618.625 155.053864 226466.578125 159.014008 42444.460938 159.041428 5763679.0 159.068497 40054.5 160.243195 15967.69043 161.070206 18983.039062 165.06572 5541299.0 166.073517 1424076.0 168.049927 12078.969727 168.061707 903440.5625 169.069534 91248.242188 170.077347 2697026.25 181.032288 22276.369141 190.083557 684206.0 190.100922 28185.259766 193.094452 15029.509766 196.056641 640307.25 200.066513 15832.879883 228.081848 53557.160156 248.087463 87625.523438 265.097504 89393.59375 268.094391 38146.621094 276.083008 27506.5 285.102356 48027.199219 294.074158 25864.589844 305.109039 3710763.5 307.103882 16379.469727 325.115234 3326982.5 END IONS BEGIN IONS TITLE=CCMSLIB00016291704 PEPMASS=251.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_heptylamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C14H22N2O2/c1-2-3-4-5-6-9-16-14(18)12-10-11(15)7-8-13(12)17/h7-8,10,17H,2-6,9,15H2,1H3,(H,16,18) INCHIAUX=AYTGVQCQCRLQTI-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291704 SCANS=10267 53.039551 2086.77002 53.885441 1813.290039 57.06794 3160.310059 57.070751 84390.632812 58.066029 1906.25 62.79282 4093.47998 63.02438 1987.22998 63.85231 1792.25 65.039284 8140.660156 74.208328 1947.160034 80.045128 2163.439941 80.050056 89878.796875 80.054817 3566.629883 82.065727 3335.560059 86.342506 2152.350098 90.704033 2196.629883 91.05484 5060.790039 92.050041 32339.849609 92.552834 8091.569824 93.034027 4792.77002 95.037216 15291.370117 107.060654 5569.029785 108.044662 456736.59375 110.044724 3171.629883 110.06031 646982.3125 111.04438 29351.380859 111.091873 3456.649902 116.143562 235719.90625 126.055031 42105.890625 127.637581 2271.330078 135.055222 250374.21875 136.017578 9787.089844 136.021988 7656.529785 136.039215 1443267.625 136.060684 10904.830078 146.096069 2698.01001 153.065414 14125.320312 154.049713 864613.875 154.070053 4830.169922 154.075119 4694.72998 168.622803 4920.680176 196.112289 2811.159912 198.159897 5619.209961 198.660934 2659.47998 208.111374 2538.320068 222.125687 2564.840088 233.164597 53611.269531 237.133484 3820.949951 251.175003 2048776.0 251.229202 14530.429688 251.288742 2417.850098 251.68927 2296.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016291706 PEPMASS=251.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_heptylamine (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCNC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C14H22N2O2/c1-2-3-4-5-6-9-16-14(18)12-10-11(15)7-8-13(12)17/h7-8,10,17H,2-6,9,15H2,1H3,(H,16,18) INCHIAUX=AYTGVQCQCRLQTI-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:2878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291706 SCANS=10268 51.732159 1158.52002 55.055141 1564.609985 56.050209 2809.550049 57.045261 1303.290039 57.07066 3347.370117 62.79324 1551.640015 67.054909 1826.810059 69.070648 9360.030273 69.796043 1199.26001 71.086037 1425.0 72.309799 1715.02002 80.049873 1444.089966 80.686897 1664.189941 91.054779 10560.639648 92.547943 8405.200195 92.554337 4614.669922 94.065422 1724.319946 96.04464 5223.75 98.096786 2661.429932 100.335609 1312.72998 105.069923 6149.120117 106.065659 1451.400024 107.049721 1424.329956 108.044647 5401.140137 109.028717 16732.789062 111.055527 65755.898438 111.06321 2745.379883 114.309753 1270.75 115.05442 1865.459961 119.085693 1964.369995 120.081207 1819.22998 122.060379 11323.990234 123.044098 16110.410156 124.039482 14449.799805 125.047012 4910.490234 126.055 73686.226562 126.062103 1059.319946 126.064583 2093.159912 126.127136 2024.48999 128.143005 6349.149902 129.299072 1454.98999 132.080032 1574.73999 135.054779 1679.73999 136.039581 9285.19043 138.054932 10852.660156 139.050034 70430.617188 139.060852 2300.409912 140.057968 79844.1875 140.067352 1245.0 140.06929 1948.26001 141.06546 6202.379883 146.0961 2730.580078 147.044006 1835.969971 150.055176 3049.439941 151.050095 144938.3125 151.05957 2757.189941 152.058441 7201.720215 152.069229 2060.649902 153.053848 2991.399902 153.065689 51664.191406 160.075394 1798.23999 164.070114 2622.550049 165.065521 4600.870117 166.073593 72024.28125 166.085953 1440.050049 169.076019 4605.640137 170.083374 2854.070068 196.112503 2573.169922 206.153564 4698.950195 208.112183 5775.759766 212.112488 1427.97998 222.127457 3647.060059 222.968597 5644.529785 223.180313 6318.660156 224.16423 26538.869141 226.962418 1599.48999 233.165405 2383.530029 234.147995 9871.360352 235.976196 2984.850098 246.08783 2170.310059 249.991241 1599.02002 250.721359 2317.870117 250.999146 44006.050781 251.102341 43511.75 251.175003 524921.375 251.245453 11372.080078 254.635712 1669.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016291708 PEPMASS=283.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1,2,3,4-tetrahydro-1-naphthylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NC2CCCc3ccccc32)c1 INCHI=InChI=1S/C17H18N2O2/c18-12-8-9-16(20)14(10-12)17(21)19-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,20H,3,5,7,18H2,(H,19,21) INCHIAUX=UXSYJFWYBYFHSE-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291708 SCANS=10269 53.039589 4338.72998 54.034611 1664.5 57.331261 1824.920044 63.02393 2576.860107 65.039253 4930.180176 68.050194 3156.199951 70.348961 1857.439941 78.034302 1932.97998 80.050079 55212.960938 82.065689 3791.129883 84.303596 2694.209961 86.096916 5999.640137 91.054741 143302.90625 92.050049 33806.058594 92.547798 6706.370117 92.554077 5269.009766 95.036819 13911.860352 103.054497 3472.649902 104.862846 2143.050049 108.044724 312303.46875 110.060341 455741.125 111.044121 16770.910156 115.054367 5681.560059 116.062363 29887.810547 120.055733 2362.679932 126.054771 29998.339844 129.070007 43854.609375 131.041794 3574.909912 131.059097 6753.720215 131.064911 17033.240234 131.085556 2526567.25 131.117264 3633.540039 131.124237 3904.939941 132.410416 2465.709961 133.065353 3352.679932 135.055466 13059.650391 136.017731 12492.740234 136.021973 10478.759766 136.03923 1638846.375 136.056534 8835.219727 136.060837 10030.070312 148.111771 13598.580078 153.040054 15066.19043 153.045776 13094.139648 153.06575 2278805.5 153.091934 12353.75 153.114014 3803.080078 154.024155 8245.980469 154.049728 1066093.5 186.102173 4599.0 196.111679 5030.629883 209.07283 2808.25 209.092117 5684.47998 227.081589 4429.549805 235.328339 2150.620117 247.122787 2268.5 265.135437 2492.209961 283.076355 11331.969727 283.11145 5006.950195 283.14386 209352.671875 301.041687 2687.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016291710 PEPMASS=363.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1-aminopentadecane (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCNC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C22H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-22(26)20-18-19(23)15-16-21(20)25/h15-16,18,25H,2-14,17,23H2,1H3,(H,24,26) INCHIAUX=UOXHLCTXAWYBFZ-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:3114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291710 SCANS=10270 55.729858 10765.040039 57.06826 17124.580078 57.07077 161101.734375 65.039307 54311.71875 71.086243 120897.40625 80.050003 234793.59375 82.065643 42009.910156 85.101707 85366.203125 90.823517 24785.769531 92.050018 146483.953125 92.548447 57622.660156 93.033997 57646.160156 95.03688 75953.570312 95.049393 13805.929688 108.038857 16234.549805 108.04464 897885.25 108.794533 13644.929688 110.060303 3763058.75 111.044296 196221.015625 126.054993 187887.046875 134.046844 17656.050781 135.055252 366250.96875 136.011246 22841.060547 136.039185 5603667.0 136.060883 30124.380859 137.042709 14910.969727 153.041885 35292.921875 153.065659 123457.578125 154.049698 478842.96875 171.379578 14307.990234 181.188278 12242.830078 228.268341 413600.3125 228.290466 27004.859375 284.984283 78911.921875 345.2901 37752.160156 362.123871 13733.509766 363.031189 110050.992188 363.20636 71739.390625 363.299866 9302657.0 363.374969 53674.351562 363.394653 58803.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016291712 PEPMASS=237.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_(1R,2R)-2-Aminocyclopentanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)N[C@@H]2CCC[C@H]2O)c1 INCHI=InChI=1S/C12H16N2O3/c13-7-4-5-10(15)8(6-7)12(17)14-9-2-1-3-11(9)16/h4-6,9,11,15-16H,1-3,13H2,(H,14,17)/t9-,11-/m1/s1 INCHIAUX=IECFQLFKFNNTHB-MWLCHTKSSA-N PUBMED=5asa_5.mzML:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291712 SCANS=10271 56.681511 1072.01001 56.7272 1020.820007 57.392719 1072.420044 58.976898 1056.150024 67.055008 8045.02002 70.631561 1208.52002 80.04998 9134.030273 84.081352 161850.71875 86.096962 2906.080078 92.549728 7686.339844 95.03701 3031.159912 95.594841 1202.160034 102.091766 6174.799805 108.044746 29701.490234 109.877274 1317.630005 110.060303 20631.289062 110.854477 1410.5 111.746658 1388.859985 126.055077 14654.200195 132.196304 1429.660034 136.039185 355293.6875 153.065704 42030.011719 154.049149 4470.029785 162.426132 1193.030029 172.396317 1427.050049 181.096268 2188.310059 181.966873 3478.300049 182.100174 1411.199951 219.112503 66901.09375 237.087448 2609.98999 237.122787 90916.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016291714 PEPMASS=221.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NCCC2CC2)c1 INCHI=InChI=1S/C12H16N2O2/c13-9-3-4-11(15)10(7-9)12(16)14-6-5-8-1-2-8/h3-4,7-8,15H,1-2,5-6,13H2,(H,14,16) INCHIAUX=UJBJAVUDXQHOBM-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291714 SCANS=10272 53.039619 7998.25 53.559071 5804.870117 54.73756 5711.390137 55.281239 9071.679688 58.0658 5938.240234 65.03923 9827.259766 68.020302 6445.319824 69.070633 148407.015625 80.050056 181169.890625 86.096962 223909.625 92.049843 62284.769531 92.054451 6248.830078 92.552483 27039.650391 93.033531 7802.140137 95.03688 49483.621094 107.06076 7807.680176 108.044693 1015176.5 110.060303 632576.8125 111.044022 15419.790039 112.076057 8270.570312 122.060417 50298.859375 126.054947 110807.460938 135.055237 442055.4375 136.011536 17389.330078 136.01767 54816.019531 136.021988 40998.230469 136.039215 6895415.0 136.056473 37744.648438 136.060822 43657.761719 136.067062 17306.029297 152.058151 14359.639648 153.043076 31512.259766 153.065704 398973.03125 154.049698 1300727.75 156.149246 11077.480469 165.065735 157844.75 168.15033 6952.959961 203.081161 10136.679688 203.117813 88411.898438 221.092941 46648.390625 221.128174 3436789.5 221.172852 27734.699219 224.562408 6372.5 237.134277 10413.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016291716 PEPMASS=221.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-cyclopropylethanamine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NCCC2CC2)c1 INCHI=InChI=1S/C12H16N2O2/c13-9-3-4-11(15)10(7-9)12(16)14-6-5-8-1-2-8/h3-4,7-8,15H,1-2,5-6,13H2,(H,14,16) INCHIAUX=UJBJAVUDXQHOBM-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291716 SCANS=10273 51.77874 1269.890015 53.03965 1871.599976 55.2812 3944.679932 58.066021 7253.240234 58.215351 1387.219971 58.661789 1402.550049 67.055168 1951.060059 69.070641 119142.742188 70.065849 3741.189941 70.832832 1536.199951 73.641243 1465.060059 80.050087 32622.650391 84.081429 12892.480469 84.867409 1484.609985 86.097008 344820.78125 92.050034 6374.850098 92.550743 3734.379883 95.036942 11823.25 102.354523 1557.290039 105.02655 2349.830078 105.028473 1541.699951 105.033813 73869.046875 105.041092 3134.340088 108.044708 129553.148438 110.060257 4345.709961 111.092041 8827.830078 112.075974 290394.0 117.044594 1779.910034 121.122688 2207.0 121.54142 1595.170044 126.054993 31140.759766 131.068649 2219.679932 133.065353 1838.699951 134.060226 6698.060059 136.017654 6107.100098 136.03923 830994.4375 143.118362 2146.26001 154.049774 36631.800781 156.149277 7698.279785 161.066437 2888.27002 161.615936 1703.300049 162.091187 209522.25 164.034622 2439.290039 168.150208 8485.330078 170.164734 5591.009766 176.08963 8615.05957 177.073868 3926.149902 179.044952 32135.5 179.059845 2811.419922 191.080551 2216.590088 203.081161 17511.919922 203.100525 16476.380859 203.118042 3118.169922 209.091537 2818.219971 221.092346 57806.839844 221.128235 1760028.0 221.163452 21313.150391 221.170944 6421.879883 221.185577 5049.200195 227.221802 3536.97998 237.134491 7569.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016291718 PEPMASS=303.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1-(4-chlorophenyl)cyclopropanamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NC2(c3ccc(Cl)cc3)CC2)c1 INCHI=InChI=1S/C16H15ClN2O2/c17-11-3-1-10(2-4-11)16(7-8-16)19-15(21)13-9-12(18)5-6-14(13)20/h1-6,9,20H,7-8,18H2,(H,19,21) INCHIAUX=NTCSDTCJKJGQIT-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291718 SCANS=10274 56.05035 20978.449219 56.9277 1617.780029 80.050072 94608.976562 80.054863 3898.47998 86.096611 2597.860107 88.162628 1761.76001 91.054947 2152.719971 92.04995 5064.950195 92.551323 13682.389648 95.03698 17375.480469 108.04464 324798.75 108.050682 5415.859863 110.06031 12905.94043 115.04628 2645.550049 115.054367 38590.390625 116.062241 52759.96875 117.057289 3681.709961 118.242668 1786.97998 122.060272 1877.160034 126.055 37568.269531 129.210098 1894.949951 132.080612 9949.379883 133.064636 8334.599609 133.088608 23733.009766 135.055405 9458.889648 136.039154 714261.8125 136.060776 5577.640137 138.010284 3190.439941 139.011597 3147.219971 142.427948 1736.170044 143.060196 5392.120117 151.030792 52231.0 153.032578 9144.849609 154.03952 7501.879883 154.049652 522964.90625 168.018829 6404.350098 168.028122 12577.490234 168.0345 16676.330078 168.045547 21827.119141 168.057205 2009593.0 194.036209 3222.26001 216.588211 1750.969971 218.091599 2028.670044 274.670654 1966.890015 303.092682 58298.828125 303.15213 75632.34375 303.208679 3834.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016291720 PEPMASS=263.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_6-fluoro-2-aminophenol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Nc2cccc(F)c2O)c1 INCHI=InChI=1S/C13H11FN2O3/c14-9-2-1-3-10(12(9)18)16-13(19)8-6-7(15)4-5-11(8)17/h1-6,17-18H,15H2,(H,16,19) INCHIAUX=RFYGVWLPTQQNAA-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291720 SCANS=10275 52.019619 3006.840088 53.039539 7225.140137 56.52845 3209.97998 60.09016 3801.070068 65.039352 5722.790039 79.223907 3633.449951 79.242813 3235.399902 80.050087 253640.0625 80.054153 6393.350098 84.427208 3833.080078 91.054657 4408.959961 92.050056 25698.179688 92.547493 13842.730469 92.55397 13116.400391 95.036957 50015.878906 98.040619 5069.899902 108.04467 1046929.4375 109.028732 7717.160156 110.060257 110141.609375 111.024338 14748.75 123.091438 6116.490234 126.03524 36090.070312 126.042648 3960.73999 126.044746 4762.310059 126.054932 106789.65625 128.050644 296417.59375 131.085342 8148.47998 133.097076 5887.819824 136.017654 28973.949219 136.021912 21258.220703 136.039215 3713421.5 136.056473 23065.730469 136.060699 25291.910156 136.067261 9432.740234 136.079346 6699.649902 138.034897 6413.779785 148.80751 3851.399902 154.024872 6062.589844 154.02919 25249.519531 154.049698 1546595.75 154.07515 7077.629883 155.864487 3941.959961 159.041428 78766.070312 179.082611 3729.840088 190.083649 43384.03125 191.081955 6054.109863 192.084961 7789.149902 196.112213 10744.849609 200.050217 5890.399902 210.095276 5939.540039 210.330872 3902.030029 217.076599 8967.370117 218.092148 8430.830078 245.071808 99642.046875 263.082245 553976.0 263.119843 8577.639648 263.12619 10996.740234 263.153564 17611.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016291722 PEPMASS=285.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccc(NC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C17H20N2O2/c1-17(2,3)11-4-7-13(8-5-11)19-16(21)14-10-12(18)6-9-15(14)20/h4-10,20H,18H2,1-3H3,(H,19,21) INCHIAUX=NEJGNMCYZXQYHS-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291722 SCANS=10276 53.03957 2188.26001 54.52739 1846.76001 55.955059 2031.810059 57.070759 68760.359375 57.273499 3092.550049 58.06596 2871.540039 65.039436 2832.100098 71.288277 1817.099976 77.039223 2221.719971 78.728058 2077.530029 80.045692 4832.740234 80.050087 66092.492188 80.054817 2771.669922 84.081306 4468.319824 86.096916 9775.759766 92.050041 17895.150391 92.549042 6409.069824 94.06559 183487.515625 94.074348 2903.919922 95.036827 12791.919922 95.049889 3868.070068 103.123367 4060.649902 108.04467 311831.1875 110.060318 238969.125 110.805099 1960.089966 111.044167 10488.379883 120.044533 23447.509766 126.054909 34622.558594 136.039215 1193426.625 136.056595 5302.279785 136.060852 8139.660156 138.054291 2509.379883 148.112228 17673.529297 150.12764 139367.484375 154.049713 476442.03125 156.149658 7829.160156 176.107132 3075.669922 201.207703 5294.029785 211.086395 6829.0 226.11795 5480.810059 229.049774 8685.540039 229.06076 6776.470215 229.096878 1314208.25 229.143936 8392.419922 258.265503 7034.129883 266.140045 4710.759766 267.148682 49723.539062 285.091766 7750.060059 285.159363 808952.4375 285.358093 2795.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016291724 PEPMASS=285.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-tert-Butylaniline (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccc(NC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C17H20N2O2/c1-17(2,3)11-4-7-13(8-5-11)19-16(21)14-10-12(18)6-9-15(14)20/h4-10,20H,18H2,1-3H3,(H,19,21) INCHIAUX=NEJGNMCYZXQYHS-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1753 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291724 SCANS=10277 56.023491 1280.790039 57.070721 4240.279785 58.065861 3680.800049 62.327431 1333.619995 66.759468 1433.75 69.438057 1324.969971 80.050087 47395.710938 80.054878 1917.76001 80.948288 1810.459961 84.081291 2032.689941 85.991493 1373.689941 86.096848 13874.339844 90.977097 2272.179932 91.055099 1868.430054 92.050003 17989.300781 92.552887 6757.240234 94.060898 2023.089966 94.065536 87288.34375 95.037117 7600.220215 95.049622 2406.139893 100.888641 1469.72998 103.123207 4081.929932 106.064957 2111.110107 108.04467 161983.296875 110.049217 2000.459961 110.060318 120911.882812 110.068398 2055.77002 111.044449 6062.259766 120.04406 2254.5 126.054916 18282.439453 136.039185 582843.25 136.060822 4374.27002 148.111679 17092.890625 150.127609 199695.453125 154.049652 187197.71875 156.149521 7151.790039 169.559174 1717.859985 176.106674 9103.290039 176.413147 2153.949951 194.117996 3570.409912 201.207123 5203.240234 203.579239 1969.280029 211.085144 1555.22998 217.132996 1581.150024 223.085098 1570.27002 226.118347 3414.800049 229.097244 6312.220215 258.265167 3763.98999 267.148956 18550.929688 285.159302 373298.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016291726 PEPMASS=349.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-amino-1,2-diphenylethanol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NC(c2ccccc2)C(O)c2ccccc2)c1 INCHI=InChI=1S/C21H20N2O3/c22-16-11-12-18(24)17(13-16)21(26)23-19(14-7-3-1-4-8-14)20(25)15-9-5-2-6-10-15/h1-13,19-20,24-25H,22H2,(H,23,26) INCHIAUX=OGNCSTYJYBWLHP-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291726 SCANS=10278 53.003281 4966.109863 54.140732 4909.649902 62.604149 5433.149902 77.039497 9346.429688 78.831596 5114.439941 79.054863 14417.780273 80.050087 199495.09375 80.054863 6875.910156 91.05471 311492.125 92.050217 8186.540039 92.550812 15221.030273 93.070129 8641.019531 95.037041 70013.273438 95.049553 16639.410156 104.049713 41733.03125 105.033783 175240.109375 106.06543 93475.710938 108.044678 693330.5 108.050751 11256.580078 108.055428 9540.519531 109.052963 8587.910156 110.060333 164153.40625 117.057297 12770.179688 118.056862 7502.930176 118.065247 218950.390625 119.049141 10588.110352 124.03923 9983.610352 126.055054 147557.484375 132.044037 7659.040039 135.054565 11754.230469 136.0392 3370092.25 136.060699 24782.400391 151.049515 11862.570312 152.061859 6300.040039 153.041626 8221.820312 153.065628 205710.609375 154.049637 90233.453125 163.050888 9168.179688 165.069611 41468.929688 167.072723 13580.05957 167.085419 32522.929688 177.069199 14535.129883 178.077515 445067.9375 179.085281 837107.25 180.080154 9256.570312 182.096191 57875.011719 183.079315 16231.099609 192.080505 8166.27002 194.096207 10498.80957 196.074097 42259.109375 196.111908 6795217.0 196.149506 43647.371094 197.096207 63221.070312 197.113388 9522.639648 209.059357 24429.529297 209.08197 6936.560059 210.091034 285859.25 222.091431 15643.509766 226.085663 20081.439453 236.069656 19155.580078 239.080612 7745.129883 241.098618 6678.950195 247.086288 7136.109863 253.098389 29734.039062 286.122681 7968.97998 288.137878 387397.21875 296.106262 7185.109863 314.11734 50363.800781 331.142853 152908.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016291728 PEPMASS=243.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_p-toluidine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(NC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C14H14N2O2/c1-9-2-5-11(6-3-9)16-14(18)12-8-10(15)4-7-13(12)17/h2-8,17H,15H2,1H3,(H,16,18) INCHIAUX=AQIOMTWOLKTYBA-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291728 SCANS=10279 53.546589 3251.350098 65.03936 6417.569824 69.070648 29369.050781 80.050087 136000.03125 86.097107 5353.540039 91.055061 6240.959961 92.049919 14362.740234 92.548569 29101.480469 92.554993 8993.900391 93.05777 54496.320312 95.037117 21612.25 106.058723 5954.25 106.065483 80518.023438 106.071732 2633.820068 108.044693 530230.375 108.081093 618044.0625 109.064827 7284.899902 110.060341 345999.125 111.044189 15990.94043 112.196831 4205.640137 126.055008 60624.25 132.068192 21507.179688 134.060104 55346.589844 136.03923 1883024.125 136.060715 15111.009766 144.06778 25848.269531 145.075836 40989.300781 154.049713 736513.1875 157.076813 4270.629883 159.067184 8140.589844 160.063141 23700.070312 172.06279 17057.599609 173.071487 7496.560059 174.054764 9023.040039 174.078659 210367.28125 174.09079 3081.120117 175.070358 6031.189941 175.086426 366277.15625 184.168915 3744.070068 186.078735 25291.980469 187.068787 6889.470215 187.086487 328151.125 199.087082 6909.350098 200.094116 7543.220215 201.101547 38624.730469 224.094315 7582.709961 225.10199 79297.171875 226.086548 6698.180176 226.108047 5130.419922 227.117355 6421.990234 229.048599 3999.22998 241.133255 395945.875 241.151169 7450.939941 243.072891 8415.360352 243.081924 8299.110352 243.112167 928272.75 243.148651 1397091.625 243.200089 11559.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016291731 PEPMASS=237.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_pivalamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)C(=O)NC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C12H16N2O3/c1-12(2,3)11(17)14-10(16)8-6-7(13)4-5-9(8)15/h4-6,15H,13H2,1-3H3,(H,14,16,17) INCHIAUX=VOYBSUXCCMFTPS-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291731 SCANS=10280 56.681511 1072.01001 56.7272 1020.820007 57.392719 1072.420044 58.976898 1056.150024 67.055008 8045.02002 70.631561 1208.52002 80.04998 9134.030273 84.081352 161850.71875 86.096962 2906.080078 92.549728 7686.339844 95.03701 3031.159912 95.594841 1202.160034 102.091766 6174.799805 108.044746 29701.490234 109.877274 1317.630005 110.060303 20631.289062 110.854477 1410.5 111.746658 1388.859985 126.055077 14654.200195 132.196304 1429.660034 136.039185 355293.6875 153.065704 42030.011719 154.049149 4470.029785 162.426132 1193.030029 172.396317 1427.050049 181.096268 2188.310059 181.966873 3478.300049 182.100174 1411.199951 219.112503 66901.09375 237.087448 2609.98999 237.122787 90916.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016291733 PEPMASS=263.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-Amino-4-fluorophenol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Nc2cc(F)ccc2O)c1 INCHI=InChI=1S/C13H11FN2O3/c14-7-1-3-12(18)10(5-7)16-13(19)9-6-8(15)2-4-11(9)17/h1-6,17-18H,15H2,(H,16,19) INCHIAUX=YWBPSGNHRCOVAL-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291733 SCANS=10281 52.019619 3006.840088 53.039539 7225.140137 56.52845 3209.97998 60.09016 3801.070068 65.039352 5722.790039 79.223907 3633.449951 79.242813 3235.399902 80.050087 253640.0625 80.054153 6393.350098 84.427208 3833.080078 91.054657 4408.959961 92.050056 25698.179688 92.547493 13842.730469 92.55397 13116.400391 95.036957 50015.878906 98.040619 5069.899902 108.04467 1046929.4375 109.028732 7717.160156 110.060257 110141.609375 111.024338 14748.75 123.091438 6116.490234 126.03524 36090.070312 126.042648 3960.73999 126.044746 4762.310059 126.054932 106789.65625 128.050644 296417.59375 131.085342 8148.47998 133.097076 5887.819824 136.017654 28973.949219 136.021912 21258.220703 136.039215 3713421.5 136.056473 23065.730469 136.060699 25291.910156 136.067261 9432.740234 136.079346 6699.649902 138.034897 6413.779785 148.80751 3851.399902 154.024872 6062.589844 154.02919 25249.519531 154.049698 1546595.75 154.07515 7077.629883 155.864487 3941.959961 159.041428 78766.070312 179.082611 3729.840088 190.083649 43384.03125 191.081955 6054.109863 192.084961 7789.149902 196.112213 10744.849609 200.050217 5890.399902 210.095276 5939.540039 210.330872 3902.030029 217.076599 8967.370117 218.092148 8430.830078 245.071808 99642.046875 263.082245 553976.0 263.119843 8577.639648 263.12619 10996.740234 263.153564 17611.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016291735 PEPMASS=285.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1NC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C17H20N2O2/c1-17(2,3)13-6-4-5-7-14(13)19-16(21)12-10-11(18)8-9-15(12)20/h4-10,20H,18H2,1-3H3,(H,19,21) INCHIAUX=JHNVVYBLYHUFFN-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291735 SCANS=10282 53.03957 2188.26001 54.52739 1846.76001 55.955059 2031.810059 57.070759 68760.359375 57.273499 3092.550049 58.06596 2871.540039 65.039436 2832.100098 71.288277 1817.099976 77.039223 2221.719971 78.728058 2077.530029 80.045692 4832.740234 80.050087 66092.492188 80.054817 2771.669922 84.081306 4468.319824 86.096916 9775.759766 92.050041 17895.150391 92.549042 6409.069824 94.06559 183487.515625 94.074348 2903.919922 95.036827 12791.919922 95.049889 3868.070068 103.123367 4060.649902 108.04467 311831.1875 110.060318 238969.125 110.805099 1960.089966 111.044167 10488.379883 120.044533 23447.509766 126.054909 34622.558594 136.039215 1193426.625 136.056595 5302.279785 136.060852 8139.660156 138.054291 2509.379883 148.112228 17673.529297 150.12764 139367.484375 154.049713 476442.03125 156.149658 7829.160156 176.107132 3075.669922 201.207703 5294.029785 211.086395 6829.0 226.11795 5480.810059 229.049774 8685.540039 229.06076 6776.470215 229.096878 1314208.25 229.143936 8392.419922 258.265503 7034.129883 266.140045 4710.759766 267.148682 49723.539062 285.091766 7750.060059 285.159363 808952.4375 285.358093 2795.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016291737 PEPMASS=285.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-tert-butylphenylamine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)c1ccccc1NC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C17H20N2O2/c1-17(2,3)13-6-4-5-7-14(13)19-16(21)12-10-11(18)8-9-15(12)20/h4-10,20H,18H2,1-3H3,(H,19,21) INCHIAUX=JHNVVYBLYHUFFN-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1753 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291737 SCANS=10283 56.023491 1280.790039 57.070721 4240.279785 58.065861 3680.800049 62.327431 1333.619995 66.759468 1433.75 69.438057 1324.969971 80.050087 47395.710938 80.054878 1917.76001 80.948288 1810.459961 84.081291 2032.689941 85.991493 1373.689941 86.096848 13874.339844 90.977097 2272.179932 91.055099 1868.430054 92.050003 17989.300781 92.552887 6757.240234 94.060898 2023.089966 94.065536 87288.34375 95.037117 7600.220215 95.049622 2406.139893 100.888641 1469.72998 103.123207 4081.929932 106.064957 2111.110107 108.04467 161983.296875 110.049217 2000.459961 110.060318 120911.882812 110.068398 2055.77002 111.044449 6062.259766 120.04406 2254.5 126.054916 18282.439453 136.039185 582843.25 136.060822 4374.27002 148.111679 17092.890625 150.127609 199695.453125 154.049652 187197.71875 156.149521 7151.790039 169.559174 1717.859985 176.106674 9103.290039 176.413147 2153.949951 194.117996 3570.409912 201.207123 5203.240234 203.579239 1969.280029 211.085144 1555.22998 217.132996 1581.150024 223.085098 1570.27002 226.118347 3414.800049 229.097244 6312.220215 258.265167 3763.98999 267.148956 18550.929688 285.159302 373298.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016291739 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_primaquine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(NC(C)CCCNC(=O)c2cc(N)ccc2O)c2ncccc2c1 INCHI=InChI=1S/C22H26N4O3/c1-14(5-3-10-25-22(28)18-12-16(23)7-8-20(18)27)26-19-13-17(29-2)11-15-6-4-9-24-21(15)19/h4,6-9,11-14,26-27H,3,5,10,23H2,1-2H3,(H,25,28) INCHIAUX=VGDVONXNQJDRHW-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291739 SCANS=10284 53.039589 13746.820312 54.33812 9905.099609 56.0219 10429.719727 58.62101 12068.950195 58.9454 11206.080078 59.377239 13212.879883 60.21373 10451.530273 60.281971 11051.980469 60.761978 10514.589844 62.166679 11267.730469 66.073753 10178.169922 68.918213 12209.44043 69.070587 148152.625 74.91169 10813.370117 80.050003 105941.851562 80.217644 13690.290039 86.096992 1633032.25 86.101097 27821.300781 92.546799 15880.120117 92.552132 42675.449219 95.036827 78244.273438 108.037529 27375.599609 108.044708 442737.65625 108.052094 26635.099609 110.060333 305373.25 112.076378 16643.130859 122.060318 68839.59375 126.054901 138364.640625 131.060364 13850.879883 132.068176 215178.96875 136.01152 22970.589844 136.017654 63062.0 136.022064 53202.179688 136.039246 8688572.0 136.05661 44620.890625 136.060822 70154.5625 144.068253 58724.140625 153.041824 39543.019531 153.065598 121366.640625 160.062973 243607.3125 165.065689 310717.59375 174.078903 30383.570312 175.075089 87568.46875 175.086456 4107584.5 187.085938 89892.960938 201.102844 17765.759766 202.105148 18454.699219 221.128204 4387903.0 226.125046 15014.700195 235.143127 15541.19043 241.132965 90230.179688 243.148941 570258.4375 260.175415 275681.21875 265.655334 13830.879883 395.207397 1882213.375 END IONS BEGIN IONS TITLE=CCMSLIB00016291741 PEPMASS=261.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1-(3-aminopropyl)imidazole (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NCCCn2ccnc2)c1 INCHI=InChI=1S/C13H16N4O2/c14-10-2-3-12(18)11(8-10)13(19)16-4-1-6-17-7-5-15-9-17/h2-3,5,7-9,18H,1,4,6,14H2,(H,16,19) INCHIAUX=PVUYTAZZEYSRPD-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291741 SCANS=10285 64.293091 1131.23999 69.148163 1188.819946 82.065903 1569.050049 82.285301 1559.52002 84.081413 2011.189941 86.097061 9937.790039 87.100433 2161.530029 92.049896 2037.550049 92.550957 18383.310547 96.983871 1252.199951 108.871964 1258.209961 109.076241 17732.769531 110.040604 1905.280029 110.047737 24595.150391 110.059532 2522.370117 111.055252 6542.100098 119.060303 10205.030273 121.039627 2519.360107 124.063393 1371.27002 125.070976 25932.640625 136.039459 3627.320068 137.070816 314711.625 143.530716 1372.910034 152.061646 1525.26001 152.093887 1312.800049 162.59021 1658.290039 165.069061 1895.930054 166.077621 1796.51001 167.085266 16842.519531 168.130157 1582.300049 175.085632 2332.76001 176.090744 2881.060059 193.089035 5249.799805 194.09642 30614.380859 213.20578 1513.97998 214.059738 1351.119995 231.087219 26785.429688 244.15239 5400.779785 246.110947 26591.070312 261.136505 212443.1875 264.133057 3277.590088 END IONS BEGIN IONS TITLE=CCMSLIB00016291743 PEPMASS=271.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-propylaniline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCc1ccc(NC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C16H18N2O2/c1-2-3-11-4-7-13(8-5-11)18-16(20)14-10-12(17)6-9-15(14)19/h4-10,19H,2-3,17H2,1H3,(H,18,20) INCHIAUX=HQWPVWADHXERPN-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291743 SCANS=10286 50.847931 1341.199951 64.031502 1570.26001 65.039467 2069.620117 80.050102 59888.421875 83.647743 1523.060059 86.096771 2183.22998 89.145393 1426.719971 91.054588 3801.689941 92.050072 23775.289062 92.548149 2292.659912 92.553062 2658.780029 93.057571 2273.0 94.06559 121701.507812 95.037086 14038.219727 106.065521 2331.050049 108.04467 231116.125 110.060333 177497.3125 110.066162 3078.25 111.04425 6284.370117 111.091911 2278.290039 121.123222 1956.699951 126.054871 28921.189453 130.607315 2095.409912 134.09639 30703.279297 136.03923 844583.8125 136.060806 6611.839844 136.111954 293815.15625 150.023346 1502.619995 154.049713 308480.40625 156.149292 2786.810059 162.09108 18107.039062 165.977829 11846.419922 166.985016 3933.51001 170.165237 2890.310059 176.038681 3364.77002 179.993469 4223.399902 180.101532 4573.0 209.019913 8643.099609 226.118668 10696.259766 253.133255 38176.621094 254.117249 2921.929932 271.060577 10512.599609 271.143768 520644.46875 271.167328 11807.450195 271.205444 3467.780029 271.236694 12963.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016291745 PEPMASS=285.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_cis-1-amino-2-indanol (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1 INCHI=InChI=1S/C16H16N2O3/c17-10-5-6-13(19)12(8-10)16(21)18-15-11-4-2-1-3-9(11)7-14(15)20/h1-6,8,14-15,19-20H,7,17H2,(H,18,21)/t14-,15+/m0/s1 INCHIAUX=ZTLPOKABWVKHJJ-LSDHHAIUSA-N PUBMED=5asa_5.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291745 SCANS=10287 53.039539 3610.679932 55.018749 11500.120117 55.733421 2715.929932 55.965462 2499.110107 56.014011 5335.740234 58.06609 2817.52002 60.867149 3072.77002 63.507431 3068.570068 65.039467 5083.879883 66.741272 2901.100098 77.039383 3308.219971 79.054932 22491.080078 80.050034 80606.960938 80.054321 6208.700195 84.045097 6387.700195 86.096992 7499.47998 89.055923 3221.52002 91.054764 67085.3125 92.050011 22306.330078 92.549011 21880.039062 94.337051 3412.5 95.036858 24999.160156 95.049461 8740.599609 103.054527 23518.929688 105.05983 4447.379883 105.070183 280117.6875 108.038696 4650.779785 108.044617 302496.8125 110.06028 408389.65625 111.04438 11386.290039 111.092079 4706.720215 115.054367 96907.382812 120.044403 3839.659912 126.05484 54703.101562 127.050278 10563.730469 127.086693 9638.620117 129.102112 5364.919922 132.08078 120355.773438 132.088638 1979.050049 133.043869 12172.629883 133.048508 10542.049805 133.064697 2118492.5 133.086014 14123.969727 135.055145 54847.191406 136.017593 12241.25 136.039154 1724250.75 150.091278 67543.828125 151.075119 68084.609375 152.034103 40406.769531 153.040787 9700.230469 153.045029 13628.099609 153.065643 1662706.0 153.091187 9507.570312 154.049622 213658.046875 156.149948 4858.22998 163.200607 4301.560059 166.956955 3681.370117 174.090942 4816.75 179.085846 5352.669922 186.102127 6670.819824 196.111984 39296.640625 198.087311 22278.789062 216.097672 20541.589844 224.106155 6044.819824 226.118088 104611.140625 226.227524 45589.238281 267.112427 63521.128906 268.057281 4871.549805 268.095795 12573.740234 274.041565 4176.959961 285.122528 43000.449219 285.191925 33110.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016291747 PEPMASS=279.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3,4-difluorobenzylamine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NCc2ccc(F)c(F)c2)c1 INCHI=InChI=1S/C14H12F2N2O2/c15-11-3-1-8(5-12(11)16)7-18-14(20)10-6-9(17)2-4-13(10)19/h1-6,19H,7,17H2,(H,18,20) INCHIAUX=HABFSFAFKHWSDH-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291747 SCANS=10288 58.385479 1186.400024 68.050179 1481.109985 68.276817 1260.920044 80.050072 20014.689453 83.060921 7840.680176 84.064346 1998.5 85.670357 1298.550049 91.054298 2988.209961 92.049683 3696.110107 92.058441 1510.76001 92.55088 19319.580078 95.03688 2843.169922 106.028877 1866.880005 106.065193 2424.48999 108.044632 101860.96875 108.050789 1157.089966 109.05233 3756.139893 110.060341 20075.570312 115.054283 4601.870117 116.062027 3757.379883 118.065353 2198.73999 122.06031 1851.140015 124.05555 6234.709961 126.054848 4994.47998 127.035378 163299.78125 129.102417 8652.299805 130.06485 1791.439941 132.081055 1960.900024 134.047348 3769.97998 135.054993 2961.310059 136.039169 258204.96875 136.047058 5430.450195 144.020813 2050.100098 144.062119 3786.649902 144.080032 1641.569946 147.055206 2186.629883 149.023285 4799.600098 151.030823 4331.299805 152.057846 21321.429688 153.041931 38430.828125 154.049652 216951.515625 159.091049 8542.820312 163.08609 3104.26001 167.085281 7910.100098 168.056763 4757.310059 170.091812 6923.279785 173.105972 7221.049805 174.11055 2097.209961 178.077637 1944.709961 179.084778 3246.330078 180.089401 3886.530029 195.079819 1969.290039 196.055069 1589.420044 196.111801 19029.310547 197.079254 8564.450195 197.115417 34211.191406 197.133423 2283.330078 198.0867 3866.149902 204.057129 2078.379883 212.107132 3646.51001 220.060257 1673.910034 220.07991 3359.219971 225.345291 1664.73999 235.129837 2599.169922 250.141357 6175.649902 261.041168 1891.920044 261.083038 7112.25 279.003296 28935.830078 279.05481 2732.77002 279.09436 145027.5 279.124207 20807.339844 279.14563 8264.80957 279.173401 37639.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016291749 PEPMASS=279.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-amino-4-chlorophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Nc2cc(Cl)ccc2O)c1 INCHI=InChI=1S/C13H11ClN2O3/c14-7-1-3-12(18)10(5-7)16-13(19)9-6-8(15)2-4-11(9)17/h1-6,17-18H,15H2,(H,16,19) INCHIAUX=PNHRMEZAHSFCBM-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291749 SCANS=10289 53.003208 6528.52002 53.03944 20885.990234 54.034882 5844.25 63.023781 9152.620117 65.039268 10039.019531 78.099907 4839.810059 80.050087 719686.25 81.034157 7323.77002 82.257027 5358.470215 92.049927 67089.867188 92.549133 26964.179688 95.037003 177470.9375 107.049187 6556.529785 108.044678 2717008.5 108.059639 22182.669922 109.052299 49635.050781 110.060333 269779.78125 111.04409 17747.230469 114.010551 42489.550781 126.010582 17977.419922 126.054962 382207.59375 126.064507 12941.990234 126.994408 33762.910156 129.102264 18390.460938 135.998932 10993.05957 136.011368 26184.970703 136.017456 70876.367188 136.021881 47610.730469 136.03923 11224176.0 136.056381 85840.148438 136.060715 87653.34375 136.066879 26256.810547 136.07312 15126.950195 136.085175 11231.849609 137.043198 6781.77002 142.005417 102714.453125 144.02095 439901.875 147.091843 7517.399902 154.005508 20512.339844 154.049698 2664113.0 154.075226 15889.700195 159.091263 22704.410156 166.005096 18103.269531 170.000061 26012.599609 173.106705 28549.650391 197.071777 8429.599609 198.078659 9147.400391 201.066788 6084.049805 215.183014 5944.689941 216.021591 53056.769531 226.073669 19275.349609 233.04747 38904.789062 244.016541 9171.200195 258.438202 6125.870117 260.03479 9412.120117 261.042175 380419.8125 279.052704 796146.125 END IONS BEGIN IONS TITLE=CCMSLIB00016291751 PEPMASS=279.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-amino-5-chlorophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Nc2ccc(Cl)cc2O)c1 INCHI=InChI=1S/C13H11ClN2O3/c14-7-1-3-10(12(18)5-7)16-13(19)9-6-8(15)2-4-11(9)17/h1-6,17-18H,15H2,(H,16,19) INCHIAUX=HBJDXDAQFVQQKL-UHFFFAOYSA-N PUBMED=5asa_5.mzML:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291751 SCANS=10290 53.003208 6528.52002 53.03944 20885.990234 54.034882 5844.25 63.023781 9152.620117 65.039268 10039.019531 78.099907 4839.810059 80.050087 719686.25 81.034157 7323.77002 82.257027 5358.470215 92.049927 67089.867188 92.549133 26964.179688 95.037003 177470.9375 107.049187 6556.529785 108.044678 2717008.5 108.059639 22182.669922 109.052299 49635.050781 110.060333 269779.78125 111.04409 17747.230469 114.010551 42489.550781 126.010582 17977.419922 126.054962 382207.59375 126.064507 12941.990234 126.994408 33762.910156 129.102264 18390.460938 135.998932 10993.05957 136.011368 26184.970703 136.017456 70876.367188 136.021881 47610.730469 136.03923 11224176.0 136.056381 85840.148438 136.060715 87653.34375 136.066879 26256.810547 136.07312 15126.950195 136.085175 11231.849609 137.043198 6781.77002 142.005417 102714.453125 144.02095 439901.875 147.091843 7517.399902 154.005508 20512.339844 154.049698 2664113.0 154.075226 15889.700195 159.091263 22704.410156 166.005096 18103.269531 170.000061 26012.599609 173.106705 28549.650391 197.071777 8429.599609 198.078659 9147.400391 201.066788 6084.049805 215.183014 5944.689941 216.021591 53056.769531 226.073669 19275.349609 233.04747 38904.789062 244.016541 9171.200195 258.438202 6125.870117 260.03479 9412.120117 261.042175 380419.8125 279.052704 796146.125 END IONS BEGIN IONS TITLE=CCMSLIB00016291753 PEPMASS=297.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Carnitine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC1=CC(C(OC(CC(O)=O)C[N+](C)(C)C)=O)=C(O)C=C1 INCHI=InChI=1S/C14H20N2O5/c1-16(2,3)8-10(7-13(18)19)21-14(20)11-6-9(15)4-5-12(11)17/h4-6,10H,7-8,15H2,1-3H3,(H-,17,18,19,20)/p+1 INCHIAUX=YBPHRHLKOCIPQS-UHFFFAOYSA-O PUBMED=5asa_17.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291753 SCANS=10291 51.26635 310720.34375 55.014179 702405.125 57.034271 589756.75 59.51651 980350.875 60.081631 9505522.0 63.797729 389814.21875 76.792397 297130.59375 80.049843 478942.21875 85.024208 557255.3125 85.028954 6287335.0 92.551064 963724.5625 102.091751 6581811.0 102.165558 317879.4375 103.054382 1603779.875 106.029221 942879.9375 106.065399 496881.71875 108.04467 5114820.5 115.627449 449859.34375 118.065323 891400.1875 122.060318 475542.40625 126.055031 674254.1875 130.064957 2408625.0 131.049103 2518336.75 132.044037 2589308.5 133.064316 426268.03125 134.015106 417488.59375 134.023285 2342782.0 134.059784 756136.0 136.02858 931988.3125 136.039215 33761960.0 136.047226 673821.5625 138.401993 414444.65625 146.059982 5408676.0 148.039322 703438.0625 150.054855 702761.8125 152.034042 7424860.0 154.049866 3886257.0 158.060135 3493380.0 159.043808 1402889.75 160.03894 1176941.75 162.018112 2073113.625 174.039871 722349.875 174.054855 12477171.0 176.069992 967537.0625 177.054382 3051826.5 178.049622 1461110.125 192.065292 2850290.75 199.446976 412578.21875 202.049759 25611722.0 202.064255 550769.1875 220.015305 1806648.0 220.025757 1158164.5 220.060181 278954368.0 220.103928 1630489.25 238.020004 3319557.25 238.032013 1560321.625 238.070663 426023904.0 238.120331 2686431.75 238.14856 594330.25 279.133392 5118086.0 297.144104 40571144.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291755 PEPMASS=297.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Carnitine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[N+](C)(C)CC(O)CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C14H20N2O5/c1-16(2,3)8-10(17)7-13(19)15-9-4-5-12(18)11(6-9)14(20)21/h4-6,10,17H,7-8H2,1-3H3,(H2-,15,18,19,20,21)/p+1 INCHIAUX=IIUGBRGJKDSDBF-UHFFFAOYSA-O PUBMED=5asa_9.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291755 SCANS=10292 55.014179 827972.625 57.034222 965064.875 57.038731 321393.1875 59.049831 507990.78125 59.516529 1188056.25 60.081581 9927257.0 65.921707 350017.0625 71.383247 360083.125 71.757843 374591.5625 76.490822 393027.3125 85.028969 8939509.0 87.338928 346707.625 90.870949 379262.625 92.548141 795364.0625 92.553703 777396.1875 100.933357 501193.71875 102.091682 7464162.5 103.054657 2224961.25 104.049843 386775.6875 106.028839 1422709.625 106.064987 1409722.125 106.071762 393202.375 108.044693 6354686.5 115.694557 398892.75 118.065224 1997247.125 122.060181 534772.625 126.054901 713707.625 130.065063 4265270.0 131.048981 2953727.25 132.044403 4724286.5 133.063812 484719.375 134.023163 3058786.0 134.059525 1160492.5 136.039169 40731464.0 136.047318 769909.5 146.023529 543304.4375 146.059921 6324225.5 148.0392 924252.0 150.055359 623863.25 152.034119 9688758.0 154.049561 5288116.0 158.059845 4434971.5 159.043976 2614880.25 160.039505 1635945.5 162.018372 3328156.5 174.054749 17071820.0 176.070343 1323819.25 177.054413 3743781.75 178.049057 1616163.25 192.065201 3369951.0 202.049591 32570068.0 219.97731 540360.75 220.01532 2193726.75 220.025406 1260231.125 220.060135 370918912.0 220.10463 2573642.75 220.116653 870412.5625 220.156281 589849.1875 237.977737 697274.9375 238.005508 1160087.75 238.020386 2834418.0 238.031235 1840417.625 238.070602 498939008.0 238.110184 3471667.25 238.120651 3439630.75 238.134384 1194333.5 279.133759 6161468.5 293.943878 470495.4375 297.143982 45859348.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291757 PEPMASS=258.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-ethylphenol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccccc1OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C15H15NO3/c1-2-10-5-3-4-6-14(10)19-15(18)12-9-11(16)7-8-13(12)17/h3-9,17H,2,16H2,1H3 INCHIAUX=FRYFRMWQKFMPCZ-UHFFFAOYSA-N PUBMED=5asa_3.mzML:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291757 SCANS=10293 53.303169 1026.540039 56.082352 1105.079956 58.065861 1853.040039 71.24472 1234.550049 72.769142 1268.109985 80.050034 8964.0 82.446953 1210.829956 84.080978 2533.290039 86.096916 16418.0 92.551582 3005.340088 95.014374 1252.75 102.667709 1150.079956 103.12323 11731.780273 108.044678 50619.609375 108.052048 3260.419922 127.458321 1489.119995 129.101913 1459.959961 136.028488 2113.689941 136.039124 46031.550781 136.046829 789.330017 137.041977 1804.949951 142.133972 1881.079956 154.049667 160191.0 154.059845 1963.390015 156.149979 7932.319824 165.961838 1342.599976 168.148911 2775.679932 185.095993 3928.290039 213.207748 2655.540039 258.112305 29914.410156 258.264893 32341.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016291759 PEPMASS=238.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-methyl-3-pentanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)c1cc(N)ccc1O)C(C)C INCHI=InChI=1S/C13H19NO3/c1-4-12(8(2)3)17-13(16)10-7-9(14)5-6-11(10)15/h5-8,12,15H,4,14H2,1-3H3 INCHIAUX=CIPAOUOFNCJWRS-UHFFFAOYSA-N PUBMED=5asa_3.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291759 SCANS=10294 54.034752 3201.76001 57.070759 30967.089844 59.535 4010.030029 65.039139 2857.649902 66.929619 1992.130005 68.382828 1860.959961 79.042236 8376.790039 80.050072 16334.549805 83.005699 1976.619995 85.101608 14215.429688 87.879356 2183.639893 92.050087 6589.649902 92.552628 15485.030273 95.036842 4785.919922 106.065331 4681.910156 107.036827 12656.110352 108.044693 83161.992188 108.052063 5195.410156 110.052917 3817.879883 110.060341 75127.703125 110.066559 1540.839966 112.379967 2262.889893 122.059822 8451.05957 125.047234 13244.790039 126.054878 15124.019531 131.21814 2415.090088 135.031265 41589.53125 136.0392 717062.75 152.034897 3157.949951 153.041901 613444.0625 153.06781 4724.350098 154.049698 689502.375 166.051865 2717.649902 166.594131 2250.909912 167.052536 2798.110107 192.138626 5482.740234 193.081116 3928.48999 193.097 23578.050781 220.111206 5291.950195 220.132965 164824.875 220.155853 2949.810059 238.092896 12383.259766 238.103439 7033.549805 238.143372 1830271.875 238.18338 11186.839844 238.193344 14130.209961 238.207382 4214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016291761 PEPMASS=238.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-methyl-3-pentanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(OC(=O)c1cc(N)ccc1O)C(C)C INCHI=InChI=1S/C13H19NO3/c1-4-12(8(2)3)17-13(16)10-7-9(14)5-6-11(10)15/h5-8,12,15H,4,14H2,1-3H3 INCHIAUX=CIPAOUOFNCJWRS-UHFFFAOYSA-N PUBMED=5asa_3.mzML:scan:1693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291761 SCANS=10295 56.039082 1066.5 80.050339 5676.930176 81.172668 1222.280029 92.551567 4498.5 108.044693 40980.078125 119.961517 1334.0 136.039215 77029.898438 136.049988 2179.469971 153.042221 3127.98999 153.885147 1186.959961 154.049744 274894.625 175.887955 1589.300049 193.096771 25274.400391 194.925049 1392.790039 238.142929 103042.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016291764 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,4-decadien-1-ol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC=CC=CCOC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-9-12-21-17(20)15-13-14(18)10-11-16(15)19/h6-11,13,19H,2-5,12,18H2,1H3 INCHIAUX=JKEZKXJWAWZZLA-UHFFFAOYSA-N PUBMED=5asa_3.mzML:scan:3080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291764 SCANS=10296 67.054893 3379.129883 70.382027 1193.25 81.070267 4182.910156 92.552658 4889.52002 95.085747 4429.02002 108.044434 9328.169922 129.102036 3836.560059 136.039001 20519.980469 137.042343 2218.459961 138.163971 1343.780029 154.049713 119716.59375 154.060135 1570.650024 174.075974 4219.609863 219.134781 1895.339966 290.209229 1742.609985 290.282806 3000.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016291766 PEPMASS=238.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-hexanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(C)OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C13H19NO3/c1-3-4-5-9(2)17-13(16)11-8-10(14)6-7-12(11)15/h6-9,15H,3-5,14H2,1-2H3 INCHIAUX=PGTSUYQJKINEDY-UHFFFAOYSA-N PUBMED=5asa_3.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291766 SCANS=10297 54.034752 3201.76001 57.070759 30967.089844 59.535 4010.030029 65.039139 2857.649902 66.929619 1992.130005 68.382828 1860.959961 79.042236 8376.790039 80.050072 16334.549805 83.005699 1976.619995 85.101608 14215.429688 87.879356 2183.639893 92.050087 6589.649902 92.552628 15485.030273 95.036842 4785.919922 106.065331 4681.910156 107.036827 12656.110352 108.044693 83161.992188 108.052063 5195.410156 110.052917 3817.879883 110.060341 75127.703125 110.066559 1540.839966 112.379967 2262.889893 122.059822 8451.05957 125.047234 13244.790039 126.054878 15124.019531 131.21814 2415.090088 135.031265 41589.53125 136.0392 717062.75 152.034897 3157.949951 153.041901 613444.0625 153.06781 4724.350098 154.049698 689502.375 166.051865 2717.649902 166.594131 2250.909912 167.052536 2798.110107 192.138626 5482.740234 193.081116 3928.48999 193.097 23578.050781 220.111206 5291.950195 220.132965 164824.875 220.155853 2949.810059 238.092896 12383.259766 238.103439 7033.549805 238.143372 1830271.875 238.18338 11186.839844 238.193344 14130.209961 238.207382 4214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016291768 PEPMASS=238.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-hexanol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC(C)OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C13H19NO3/c1-3-4-5-9(2)17-13(16)11-8-10(14)6-7-12(11)15/h6-9,15H,3-5,14H2,1-2H3 INCHIAUX=PGTSUYQJKINEDY-UHFFFAOYSA-N PUBMED=5asa_3.mzML:scan:1693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291768 SCANS=10298 56.039082 1066.5 80.050339 5676.930176 81.172668 1222.280029 92.551567 4498.5 108.044693 40980.078125 119.961517 1334.0 136.039215 77029.898438 136.049988 2179.469971 153.042221 3127.98999 153.885147 1186.959961 154.049744 274894.625 175.887955 1589.300049 193.096771 25274.400391 194.925049 1392.790039 238.142929 103042.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016291770 PEPMASS=222.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_crotonic-acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C/C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C11H11NO4/c1-2-3-10(14)12-7-4-5-9(13)8(6-7)11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/b3-2+ INCHIAUX=NASXYNFYHNBHGT-NSCUHMNNSA-N PUBMED=5asa_11.mzML:scan:939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291770 SCANS=10299 50.68153 8645.379883 51.01569 20203.359375 53.00322 12333.589844 55.018719 8470.759766 55.518219 23204.820312 59.001049 8992.150391 69.026337 48813.71875 69.034241 6997962.0 69.051048 12195.889648 71.161743 8337.040039 80.050194 37560.160156 81.003098 8847.320312 81.034187 47886.730469 92.050072 13302.669922 92.550171 35458.511719 93.033669 10698.830078 103.05452 24473.740234 105.070343 11582.959961 107.049232 11358.160156 108.04464 255571.65625 109.028877 26414.970703 110.060463 97927.398438 117.05751 19560.050781 120.044579 19026.349609 120.080803 65484.039062 122.060318 13866.150391 127.038818 12787.959961 130.064835 26507.109375 131.048904 10579.05957 132.080551 23664.650391 133.05217 34330.269531 133.064529 21691.609375 134.0233 12379.480469 134.059586 22102.380859 136.028305 14123.629883 136.039215 728024.875 136.075806 17820.279297 137.022781 47836.710938 148.039154 22603.439453 148.075638 234099.328125 150.054031 10805.830078 150.091309 110410.84375 152.033463 56600.75 154.049713 163177.21875 158.059708 47666.578125 160.075363 65060.410156 161.047089 35876.21875 162.017731 14009.169922 162.054596 51315.679688 176.035141 19965.189453 176.058609 7438.669922 176.070389 442292.0625 176.086075 11562.5 177.055069 12497.679688 178.08606 395738.0625 180.030243 16431.919922 186.054855 27834.830078 188.082626 30750.220703 189.041962 11618.370117 190.05043 22718.740234 194.080978 86640.617188 198.931885 10568.179688 204.025589 66436.109375 204.0345 53965.269531 204.065353 9566324.0 204.105179 56266.789062 204.151184 12838.299805 222.005219 14599.0 222.030807 76773.226562 222.039734 61581.421875 222.075821 10044775.0 222.111816 57075.148438 222.120895 71098.6875 222.13382 27863.970703 END IONS BEGIN IONS TITLE=CCMSLIB00016291772 PEPMASS=252.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_hexanoic-acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H17NO4/c1-2-3-4-5-12(16)14-9-6-7-11(15)10(8-9)13(17)18/h6-8,15H,2-5H2,1H3,(H,14,16)(H,17,18) INCHIAUX=LQCRLROBDDJILW-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291772 SCANS=10300 50.084309 30090.419922 55.27824 30290.089844 56.03857 25464.669922 58.527309 50479.441406 63.029781 56574.710938 65.039368 41431.070312 71.086273 3660027.5 71.089493 37454.910156 80.050041 488860.25 81.070358 68145.21875 86.824837 30296.460938 87.922348 29809.039062 92.050117 268165.78125 92.548973 162752.609375 95.037399 42301.351562 97.065247 42725.710938 99.080833 4116481.25 108.04467 4396649.5 109.028679 55461.25 110.060318 1540503.875 110.066406 29526.619141 111.044296 42651.578125 115.883789 37305.851562 126.054939 148735.328125 135.994156 38537.960938 136.017609 179413.15625 136.021881 122612.65625 136.039215 23919152.0 136.060669 171138.625 137.023087 103214.21875 154.049744 2865792.0 178.122665 113561.992188 190.121796 52743.21875 206.117584 287047.625 208.133041 931781.8125 208.147568 26231.199219 210.161606 40134.519531 234.050323 54517.96875 234.063858 111578.382812 234.112198 20518044.0 234.150101 92509.296875 234.160965 129379.617188 252.068695 118763.476562 252.122681 22139322.0 252.164948 114937.726562 252.177338 146976.203125 262.706848 33875.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016291774 PEPMASS=252.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_hexanoic-acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H17NO4/c1-2-3-4-5-12(16)14-9-6-7-11(15)10(8-9)13(17)18/h6-8,15H,2-5H2,1H3,(H,14,16)(H,17,18) INCHIAUX=LQCRLROBDDJILW-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291774 SCANS=10301 51.523628 67224.421875 52.55043 55483.269531 52.633282 50765.820312 55.804192 49018.121094 58.056099 59269.480469 59.606812 54655.5 63.029751 69797.6875 66.681503 56532.199219 70.978119 65933.09375 71.086273 9875356.0 72.299187 57171.210938 80.050003 480519.65625 92.049988 276168.625 92.54821 103484.609375 92.553177 137880.609375 95.339409 61844.828125 99.080841 5387652.0 102.825706 60165.101562 108.044693 3370381.5 110.060287 1728719.75 110.067513 98994.070312 126.054749 173519.4375 136.017563 179670.0 136.039215 22265240.0 154.049728 4248215.5 178.122635 100205.140625 181.531097 71630.296875 182.084 75097.078125 190.121567 97578.773438 206.117599 226807.453125 208.133133 1036379.1875 234.063889 146447.421875 234.112183 25492218.0 252.068665 194407.828125 252.122665 35778052.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291776 PEPMASS=274.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_hexanoic-acid (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H17NO4/c1-2-3-4-5-12(16)14-9-6-7-11(15)10(8-9)13(17)18/h6-8,15H,2-5H2,1H3,(H,14,16)(H,17,18) INCHIAUX=LQCRLROBDDJILW-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291776 SCANS=10302 56.21661 1395.089966 58.065781 1139.880005 60.684299 1257.890015 85.500366 1514.709961 92.551338 12415.429688 95.049751 1489.699951 108.044563 2661.050049 121.028488 101998.609375 121.035721 1102.319946 123.091698 8126.459961 124.039597 1764.359985 129.102112 6522.390137 130.105896 3109.409912 131.107697 2223.27002 136.039337 22552.470703 152.033875 3374.419922 154.04985 4589.200195 157.141907 2353.300049 178.049332 2192.530029 203.201416 1818.439941 213.204651 2057.580078 233.31897 1517.550049 238.18573 1963.550049 256.060028 12013.799805 256.093079 2102.25 261.852814 1346.180054 274.070374 59320.71875 274.104523 62376.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016291778 PEPMASS=220.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-butynoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C11H9NO4/c1-2-3-10(14)12-7-4-5-9(13)8(6-7)11(15)16/h4-6,13H,1H3,(H,12,14)(H,15,16) INCHIAUX=XEXPQCUWWGYIEI-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:904 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291778 SCANS=10303 50.51178 20203.410156 55.01445 16444.130859 57.1866 5454.759766 62.578609 7110.720215 62.721729 6012.740234 65.039482 13476.0 67.0112 39527.609375 67.012672 31891.199219 67.018646 5108632.5 67.024567 33331.050781 67.026093 34840.308594 67.028229 14546.519531 80.04998 39990.488281 81.034157 53734.359375 91.054626 71932.578125 92.551651 29017.130859 92.782883 6239.569824 93.034042 26713.960938 95.049889 9415.169922 98.087517 6662.0 103.054626 124474.140625 104.049988 16864.240234 106.029083 32551.25 106.065483 23681.169922 107.592041 7057.819824 108.038818 7159.410156 108.044701 481586.90625 109.028763 28767.429688 110.060509 18897.890625 114.884331 6280.129883 115.054176 6971.879883 115.455963 6464.459961 117.057549 54261.070312 118.052879 8973.139648 118.056801 14884.139648 118.065361 510160.34375 119.049538 24383.060547 121.773102 6569.299805 128.049667 33471.660156 130.065338 60841.0 131.049103 84690.617188 132.044861 56650.300781 133.052536 9923.410156 134.023743 61155.199219 134.060272 49416.839844 136.039246 1439118.875 136.060928 9077.540039 137.023651 19992.359375 146.023529 8877.330078 146.059906 626367.5625 147.044098 14472.379883 148.03949 8811.240234 148.075745 20310.289062 152.021332 16212.519531 152.034149 668679.0625 154.049728 90342.15625 156.044418 24062.119141 157.050369 7838.799805 158.060196 89715.796875 159.044708 31770.509766 160.039215 129358.773438 162.018417 116557.476562 173.046951 10247.519531 174.042511 10002.19043 174.054871 604687.375 175.038498 13171.75 176.07048 291428.03125 176.086029 10122.30957 177.042343 5810.740234 177.054565 300080.65625 178.049484 15350.30957 180.028717 112671.0625 184.039749 11672.389648 192.064941 88991.8125 201.999908 14733.519531 202.01059 60149.671875 202.018463 47634.171875 202.049759 7694679.5 202.080276 35325.769531 202.089157 51663.960938 202.100342 21177.080078 202.12291 9089.269531 214.969986 7568.580078 220.015625 45865.640625 220.02565 36189.679688 220.060242 7418450.0 220.104935 42231.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016291781 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_9-decenoic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-9-16(20)18-13-10-11-15(19)14(12-13)17(21)22/h2,10-12,19H,1,3-9H2,(H,18,20)(H,21,22) INCHIAUX=GLWZWJFYEYCXTN-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:3010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291781 SCANS=10304 51.023979 9157.839844 52.019341 7501.799805 53.003239 16152.009766 53.03931 28183.339844 54.03492 3981.649902 55.0187 41879.898438 55.055119 290854.75 55.057301 5666.180176 57.034351 54633.570312 57.067871 4367.689941 57.07074 139516.734375 58.801392 3575.560059 59.049999 6579.589844 63.02388 6614.290039 65.039284 41581.070312 67.055023 563401.125 68.014053 5317.209961 68.050087 7576.319824 69.034264 24091.769531 69.070641 2379680.75 69.073647 27671.679688 69.078407 18271.179688 71.049873 112871.953125 71.08226 6856.299805 71.086258 157553.796875 71.08934 2856.600098 73.065323 3806.300049 74.09687 7307.569824 76.540993 7283.279785 77.039421 13562.679688 78.034363 21201.150391 79.054863 542275.1875 80.013977 20422.410156 80.050056 323653.3125 81.034111 14977.259766 81.07048 531682.4375 82.029266 11450.040039 83.049728 167456.765625 83.086121 719933.5625 84.081161 4241.100098 85.065407 64221.710938 85.101753 104871.523438 86.096832 12028.269531 91.054657 144223.890625 92.050041 88543.859375 92.546997 19804.140625 92.553627 28056.919922 93.033768 9065.5 93.070374 1234501.5 95.036743 24961.830078 95.049652 91145.523438 95.085953 541199.9375 96.044861 4692.569824 97.065224 894169.0 97.101387 22617.75 99.080833 7530.580078 105.045097 16493.589844 105.070213 80059.898438 106.02906 91407.578125 106.065819 8170.470215 107.013252 8919.780273 107.049377 8291.259766 107.085854 1301402.75 107.100792 6670.959961 108.044708 2236417.0 108.060043 15020.200195 109.028633 37054.039062 109.052643 11181.120117 109.064758 29988.599609 109.101463 597573.5625 110.060303 524522.0 111.04435 24716.009766 111.074768 8456.379883 111.080688 368436.78125 111.109192 10259.44043 111.117073 443009.25 117.057343 8179.700195 117.070374 6333.049805 118.065102 8266.019531 119.060677 9241.509766 119.085693 16121.540039 120.044296 14145.030273 120.055817 4268.589844 120.081078 12549.530273 122.060051 59066.019531 123.116959 34257.390625 124.038773 12279.540039 125.132362 45356.21875 126.054947 54864.589844 129.102264 94266.039062 130.065414 5567.240234 131.048264 5177.049805 131.085663 12488.379883 132.044464 34121.148438 132.080963 23541.089844 133.053757 8329.660156 133.064758 71187.523438 133.101196 95304.171875 134.023514 205325.96875 134.060028 49643.53125 135.116791 1902625.25 135.138107 15653.830078 135.9935 7829.810059 136.00528 11099.950195 136.011337 18245.199219 136.017532 52919.269531 136.022079 36384.019531 136.03923 8181463.0 136.056503 49523.789062 136.060883 60502.199219 136.066742 18345.339844 136.073959 18241.189453 137.023315 11942.230469 137.096375 7416.950195 138.05481 69675.382812 144.044342 8441.360352 144.081284 6189.990234 145.06456 13204.269531 146.059891 58823.230469 146.095978 6672.959961 147.067947 5148.290039 148.038895 30133.570312 148.075668 76513.90625 149.04715 6226.75 150.054993 35474.828125 150.091309 5895.120117 151.111267 51734.191406 152.008575 38017.28125 152.013748 27474.279297 152.034103 5669061.0 152.05452 34273.449219 152.059586 41933.378906 152.06778 22044.070312 153.041519 8383.30957 153.127243 842551.0 154.016541 7023.049805 154.023834 13165.610352 154.049698 2410305.25 154.069809 11238.110352 154.075806 15071.459961 158.05928 11195.589844 159.043671 12391.330078 159.067291 5236.779785 160.075455 43704.578125 161.059418 7287.939941 161.083801 6559.410156 162.018463 145936.859375 162.054611 119333.210938 162.090652 43684.261719 164.033844 67816.609375 164.070419 23198.810547 166.049286 15067.400391 172.076019 15158.780273 173.059814 12402.160156 174.054688 9601.650391 174.091248 12688.679688 174.160248 8481.889648 175.075729 6695.330078 176.070465 149919.3125 176.106857 15509.110352 178.049637 61696.980469 178.085602 25434.679688 178.121811 9372.959961 180.0289 738474.6875 180.063416 13669.820312 181.096756 9420.80957 186.091522 21707.839844 187.075165 10856.959961 188.070129 15205.19043 189.078552 8975.200195 190.049713 146464.203125 190.085953 50113.429688 190.12233 69896.78125 190.137924 6220.870117 192.065659 21803.119141 192.101593 10012.94043 193.096985 31334.070312 194.081039 16146.620117 196.060532 16050.530273 198.039124 10508.929688 200.070465 10046.450195 200.106598 13344.990234 202.084671 9880.049805 204.065369 428272.9375 204.101517 28868.259766 204.13913 6588.700195 206.08136 28466.410156 206.117188 7405.189941 208.060043 170360.9375 208.095932 12774.900391 214.086182 13825.75 214.121307 8885.820312 218.080994 401895.53125 218.154053 9582.139648 220.096176 38835.988281 222.075775 643281.6875 222.111282 15236.75 228.103363 6247.839844 228.137482 6056.970215 232.096573 275050.28125 232.133255 9350.870117 234.11293 18625.539062 235.180527 28865.240234 236.091415 673430.0 238.155258 9293.360352 242.154236 21851.820312 244.133087 8142.430176 246.112244 93728.90625 246.148499 50147.351562 250.107056 538819.5625 250.127197 10145.849609 252.138 6698.169922 253.121124 7935.620117 260.16449 24627.990234 262.1427 5361.959961 262.179565 19799.310547 264.122528 185209.3125 264.158813 99517.671875 267.021637 4703.680176 270.148254 71312.953125 271.13327 4622.089844 288.158936 1299498.625 304.190033 18075.009766 306.096741 14387.549805 306.169495 3039571.0 306.196747 49294.609375 306.224823 21052.349609 306.242767 22717.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016291783 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_9-decenoic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-9-16(20)18-13-10-11-15(19)14(12-13)17(21)22/h2,10-12,19H,1,3-9H2,(H,18,20)(H,21,22) INCHIAUX=GLWZWJFYEYCXTN-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:3835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291783 SCANS=10305 50.172161 1190.650024 55.05497 3106.23999 55.526169 1093.839966 58.065811 1570.949951 59.98439 1131.800049 66.632294 1230.27002 67.05471 3359.699951 69.070557 8967.429688 79.054642 4611.709961 80.049927 1808.459961 80.2798 1258.060059 81.070389 3130.169922 83.085999 3522.199951 84.080963 2326.100098 86.096817 5955.27002 92.551048 3399.76001 93.070168 5803.75 95.085693 3326.540039 97.065033 2623.48999 105.070053 7993.149902 107.085457 6980.009766 108.04467 13006.269531 109.100739 2221.209961 111.116386 1456.369995 117.255333 1313.300049 119.271118 1353.589966 123.080704 2054.570068 127.270866 1584.26001 129.102219 53812.609375 129.110382 991.52002 129.112076 1741.140015 132.080185 1488.209961 133.064682 78146.882812 133.073608 1781.030029 135.116425 5685.319824 136.039246 27619.859375 152.022964 2944.129883 152.034088 26849.0 153.127197 2885.77002 154.049591 11217.669922 156.149109 2136.929932 160.111511 2272.02002 178.122482 15712.769531 180.028336 2355.850098 190.104614 2076.149902 190.122467 83282.796875 190.140625 1718.300049 204.065079 1865.869995 222.076233 3604.659912 235.156113 1680.030029 235.180023 40428.230469 236.091385 2405.639893 250.10675 3045.469971 261.15921 2439.300049 282.892578 1491.530029 286.549683 1717.72998 288.15799 5388.25 306.169281 20778.519531 306.215485 8771.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016291785 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_isovaleric-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H15NO4/c1-7(2)5-11(15)13-8-3-4-10(14)9(6-8)12(16)17/h3-4,6-7,14H,5H2,1-2H3,(H,13,15)(H,16,17) INCHIAUX=IKXOCBVAUSSAIA-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291785 SCANS=10306 55.023449 51008.460938 57.07074 4743631.0 57.073219 90947.59375 59.525848 61774.519531 65.891663 49302.441406 80.050087 542712.875 85.065369 5547811.5 92.044632 60844.898438 92.049843 289918.78125 92.548668 213418.546875 99.653671 51803.449219 108.044662 4312458.5 108.055573 75987.539062 109.028503 78065.140625 110.060303 1922474.125 111.044243 63522.921875 126.055038 158450.109375 136.039215 27914266.0 154.049713 4574374.0 164.107132 122166.25 192.101822 376435.59375 193.096939 78811.53125 194.117554 1175149.0 204.889786 64569.199219 220.096542 26743826.0 220.140793 196160.140625 238.057175 202459.78125 238.107056 31976532.0 238.14563 160567.15625 238.156738 192843.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016291787 PEPMASS=250.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_trans-2-hexenoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC/C=C/C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H15NO4/c1-2-3-4-5-12(16)14-9-6-7-11(15)10(8-9)13(17)18/h4-8,15H,2-3H2,1H3,(H,14,16)(H,17,18)/b5-4+ INCHIAUX=ZWWNZWAVVTYYQG-SNAWJCMRSA-N PUBMED=5asa_11.mzML:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291787 SCANS=10307 55.018749 3340529.0 55.022629 50317.511719 62.52541 31123.150391 69.03611 34975.460938 69.070618 477256.5 73.787453 29625.320312 80.050453 49077.421875 89.411179 33531.929688 92.549103 176281.09375 97.065231 15855665.0 97.078117 98940.023438 108.044823 254496.796875 110.060387 124998.757812 126.036827 33179.21875 136.039169 796297.875 154.049622 298188.78125 155.415787 36810.050781 162.054672 184050.140625 171.966949 38458.078125 175.062332 48560.070312 176.034241 67735.03125 176.106491 66093.953125 204.101517 169639.3125 206.117966 284515.65625 232.049194 67443.523438 232.096542 12233176.0 241.396057 45641.160156 250.107086 14699112.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291789 PEPMASS=252.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-methylvaleric-acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H17NO4/c1-3-8(2)6-12(16)14-9-4-5-11(15)10(7-9)13(17)18/h4-5,7-8,15H,3,6H2,1-2H3,(H,14,16)(H,17,18) INCHIAUX=FMDLSYLSGCYZCJ-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291789 SCANS=10308 50.084309 30090.419922 55.27824 30290.089844 56.03857 25464.669922 58.527309 50479.441406 63.029781 56574.710938 65.039368 41431.070312 71.086273 3660027.5 71.089493 37454.910156 80.050041 488860.25 81.070358 68145.21875 86.824837 30296.460938 87.922348 29809.039062 92.050117 268165.78125 92.548973 162752.609375 95.037399 42301.351562 97.065247 42725.710938 99.080833 4116481.25 108.04467 4396649.5 109.028679 55461.25 110.060318 1540503.875 110.066406 29526.619141 111.044296 42651.578125 115.883789 37305.851562 126.054939 148735.328125 135.994156 38537.960938 136.017609 179413.15625 136.021881 122612.65625 136.039215 23919152.0 136.060669 171138.625 137.023087 103214.21875 154.049744 2865792.0 178.122665 113561.992188 190.121796 52743.21875 206.117584 287047.625 208.133041 931781.8125 208.147568 26231.199219 210.161606 40134.519531 234.050323 54517.96875 234.063858 111578.382812 234.112198 20518044.0 234.150101 92509.296875 234.160965 129379.617188 252.068695 118763.476562 252.122681 22139322.0 252.164948 114937.726562 252.177338 146976.203125 262.706848 33875.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016291791 PEPMASS=252.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-methylvaleric-acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H17NO4/c1-3-8(2)6-12(16)14-9-4-5-11(15)10(7-9)13(17)18/h4-5,7-8,15H,3,6H2,1-2H3,(H,14,16)(H,17,18) INCHIAUX=FMDLSYLSGCYZCJ-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291791 SCANS=10309 51.523628 67224.421875 52.55043 55483.269531 52.633282 50765.820312 55.804192 49018.121094 58.056099 59269.480469 59.606812 54655.5 63.029751 69797.6875 66.681503 56532.199219 70.978119 65933.09375 71.086273 9875356.0 72.299187 57171.210938 80.050003 480519.65625 92.049988 276168.625 92.54821 103484.609375 92.553177 137880.609375 95.339409 61844.828125 99.080841 5387652.0 102.825706 60165.101562 108.044693 3370381.5 110.060287 1728719.75 110.067513 98994.070312 126.054749 173519.4375 136.017563 179670.0 136.039215 22265240.0 154.049728 4248215.5 178.122635 100205.140625 181.531097 71630.296875 182.084 75097.078125 190.121567 97578.773438 206.117599 226807.453125 208.133133 1036379.1875 234.063889 146447.421875 234.112183 25492218.0 252.068665 194407.828125 252.122665 35778052.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291793 PEPMASS=274.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-methylvaleric-acid (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H17NO4/c1-3-8(2)6-12(16)14-9-4-5-11(15)10(7-9)13(17)18/h4-5,7-8,15H,3,6H2,1-2H3,(H,14,16)(H,17,18) INCHIAUX=FMDLSYLSGCYZCJ-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291793 SCANS=10310 56.21661 1395.089966 58.065781 1139.880005 60.684299 1257.890015 85.500366 1514.709961 92.551338 12415.429688 95.049751 1489.699951 108.044563 2661.050049 121.028488 101998.609375 121.035721 1102.319946 123.091698 8126.459961 124.039597 1764.359985 129.102112 6522.390137 130.105896 3109.409912 131.107697 2223.27002 136.039337 22552.470703 152.033875 3374.419922 154.04985 4589.200195 157.141907 2353.300049 178.049332 2192.530029 203.201416 1818.439941 213.204651 2057.580078 233.31897 1517.550049 238.18573 1963.550049 256.060028 12013.799805 256.093079 2102.25 261.852814 1346.180054 274.070374 59320.71875 274.104523 62376.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016291795 PEPMASS=252.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-methylvaleric-acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H17NO4/c1-3-4-8(2)12(16)14-9-5-6-11(15)10(7-9)13(17)18/h5-8,15H,3-4H2,1-2H3,(H,14,16)(H,17,18) INCHIAUX=DWVFXUIZUOIEST-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291795 SCANS=10311 50.084309 30090.419922 55.27824 30290.089844 56.03857 25464.669922 58.527309 50479.441406 63.029781 56574.710938 65.039368 41431.070312 71.086273 3660027.5 71.089493 37454.910156 80.050041 488860.25 81.070358 68145.21875 86.824837 30296.460938 87.922348 29809.039062 92.050117 268165.78125 92.548973 162752.609375 95.037399 42301.351562 97.065247 42725.710938 99.080833 4116481.25 108.04467 4396649.5 109.028679 55461.25 110.060318 1540503.875 110.066406 29526.619141 111.044296 42651.578125 115.883789 37305.851562 126.054939 148735.328125 135.994156 38537.960938 136.017609 179413.15625 136.021881 122612.65625 136.039215 23919152.0 136.060669 171138.625 137.023087 103214.21875 154.049744 2865792.0 178.122665 113561.992188 190.121796 52743.21875 206.117584 287047.625 208.133041 931781.8125 208.147568 26231.199219 210.161606 40134.519531 234.050323 54517.96875 234.063858 111578.382812 234.112198 20518044.0 234.150101 92509.296875 234.160965 129379.617188 252.068695 118763.476562 252.122681 22139322.0 252.164948 114937.726562 252.177338 146976.203125 262.706848 33875.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016291797 PEPMASS=252.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-methylvaleric-acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H17NO4/c1-3-4-8(2)12(16)14-9-5-6-11(15)10(7-9)13(17)18/h5-8,15H,3-4H2,1-2H3,(H,14,16)(H,17,18) INCHIAUX=DWVFXUIZUOIEST-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291797 SCANS=10312 51.523628 67224.421875 52.55043 55483.269531 52.633282 50765.820312 55.804192 49018.121094 58.056099 59269.480469 59.606812 54655.5 63.029751 69797.6875 66.681503 56532.199219 70.978119 65933.09375 71.086273 9875356.0 72.299187 57171.210938 80.050003 480519.65625 92.049988 276168.625 92.54821 103484.609375 92.553177 137880.609375 95.339409 61844.828125 99.080841 5387652.0 102.825706 60165.101562 108.044693 3370381.5 110.060287 1728719.75 110.067513 98994.070312 126.054749 173519.4375 136.017563 179670.0 136.039215 22265240.0 154.049728 4248215.5 178.122635 100205.140625 181.531097 71630.296875 182.084 75097.078125 190.121567 97578.773438 206.117599 226807.453125 208.133133 1036379.1875 234.063889 146447.421875 234.112183 25492218.0 252.068665 194407.828125 252.122665 35778052.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291799 PEPMASS=274.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-methylvaleric-acid (known isomers: 2; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H17NO4/c1-3-4-8(2)12(16)14-9-5-6-11(15)10(7-9)13(17)18/h5-8,15H,3-4H2,1-2H3,(H,14,16)(H,17,18) INCHIAUX=DWVFXUIZUOIEST-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291799 SCANS=10313 56.21661 1395.089966 58.065781 1139.880005 60.684299 1257.890015 85.500366 1514.709961 92.551338 12415.429688 95.049751 1489.699951 108.044563 2661.050049 121.028488 101998.609375 121.035721 1102.319946 123.091698 8126.459961 124.039597 1764.359985 129.102112 6522.390137 130.105896 3109.409912 131.107697 2223.27002 136.039337 22552.470703 152.033875 3374.419922 154.04985 4589.200195 157.141907 2353.300049 178.049332 2192.530029 203.201416 1818.439941 213.204651 2057.580078 233.31897 1517.550049 238.18573 1963.550049 256.060028 12013.799805 256.093079 2102.25 261.852814 1346.180054 274.070374 59320.71875 274.104523 62376.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016291801 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_decanoic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-8-9-16(20)18-13-10-11-15(19)14(12-13)17(21)22/h10-12,19H,2-9H2,1H3,(H,18,20)(H,21,22) INCHIAUX=UHCUFOFRYBFHGY-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:3833 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291801 SCANS=10314 58.298569 1277.219971 60.816441 1144.890015 63.818539 1220.51001 68.327721 1306.01001 77.137192 1446.619995 77.915123 1245.709961 92.551277 5779.640137 101.760246 1536.569946 108.044609 1901.660034 110.149727 1293.589966 129.102203 17393.900391 135.044006 19638.369141 136.039185 10351.169922 146.894836 1567.26001 154.049423 4589.0 180.101791 2418.860107 192.1017 25788.300781 237.159653 13856.139648 290.175018 3426.219971 308.185333 13165.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016291803 PEPMASS=308.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_decanoic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-8-9-16(20)18-13-10-11-15(19)14(12-13)17(21)22/h10-12,19H,2-9H2,1H3,(H,18,20)(H,21,22) INCHIAUX=UHCUFOFRYBFHGY-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:3099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291803 SCANS=10315 57.068329 140962.765625 57.070759 1605701.5 57.36734 96828.070312 67.054993 578898.0 69.07061 624539.0 71.086273 3554724.5 79.054871 134505.078125 80.050133 1090814.0 80.780487 110997.117188 81.070503 2132587.25 81.119133 100873.789062 83.085869 244356.609375 85.096527 133309.015625 85.101677 2286461.75 92.049889 501897.5 92.293419 104520.148438 92.548409 689562.5 92.554871 201241.359375 93.070297 149193.46875 95.086014 3339926.0 97.06514 114523.367188 108.044662 8070864.5 110.060303 3403527.25 111.044373 166593.484375 119.72953 123576.546875 135.116928 137780.828125 136.039185 38584132.0 137.132141 784559.9375 138.05484 481784.84375 153.126663 163347.640625 154.049622 5021281.5 155.142883 5071146.5 155.155914 223808.03125 164.034302 765534.4375 172.487015 117506.351562 206.081299 262778.9375 220.096649 171684.109375 234.111801 117079.210938 250.226761 110397.773438 264.195557 1494095.875 290.174469 22027370.0 308.184998 39152188.0 308.257355 247740.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016291805 PEPMASS=240.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-methoxypropanoic-acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C11H13NO5/c1-17-5-4-10(14)12-7-2-3-9(13)8(6-7)11(15)16/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16) INCHIAUX=YQJIUULMOVRRNP-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291805 SCANS=10316 51.02388 7893.0 52.01445 7467.359863 52.017159 8964.110352 52.019329 18397.380859 53.003311 26854.310547 53.039589 10617.089844 54.01083 8022.75 54.592609 6726.990234 55.018749 49148.871094 57.070709 6737.189941 58.066021 85648.046875 60.117031 7038.189941 61.86927 6247.209961 63.024071 11929.780273 65.039642 9352.280273 67.348824 6508.189941 69.597763 7781.609863 72.045097 11090.780273 72.081352 15291.120117 74.097382 8148.240234 75.361427 7669.899902 78.034271 19214.380859 80.009697 7422.899902 80.013931 34131.550781 80.046448 5828.75 80.050087 416709.3125 82.029427 22083.720703 84.076157 9969.980469 84.081398 444942.71875 84.086578 14343.860352 85.065773 7527.890137 85.076447 48708.539062 86.091499 13675.929688 86.097023 531433.25 86.10244 18219.820312 87.044647 2317209.25 91.05442 10074.209961 92.050056 57499.789062 92.551933 36982.621094 95.037064 169423.625 96.044884 23053.039062 98.096672 18298.179688 105.054993 950888.1875 106.029182 108196.09375 106.065643 25239.330078 106.580368 7211.560059 107.01339 14662.419922 107.036079 9974.5 108.044724 1640234.125 110.060287 176155.953125 116.049797 10527.830078 118.065262 22549.910156 119.048927 68826.421875 120.044617 99410.789062 122.060249 16971.160156 123.028061 9056.94043 123.091621 101482.4375 124.039307 19353.269531 124.075478 36520.550781 126.055038 363003.90625 126.064484 17546.039062 126.127937 30065.779297 129.102417 110846.546875 134.013458 16443.210938 134.023468 306862.65625 134.06015 100303.257812 135.998947 19558.390625 136.005325 22125.570312 136.011414 44051.5 136.017456 134374.09375 136.022186 80222.976562 136.039291 19899346.0 136.056503 139183.640625 136.06076 150008.4375 136.0672 49111.640625 136.073822 38154.230469 137.042892 25512.580078 144.044525 26538.699219 146.060226 25537.660156 147.043854 11559.209961 148.02742 9386.790039 148.039154 312228.0625 152.00853 49068.21875 152.013947 23951.699219 152.03418 6393389.5 152.059418 46782.871094 152.067001 18248.400391 154.000641 15721.230469 154.023483 88831.960938 154.028961 71054.109375 154.049774 13974514.0 154.070023 71515.171875 154.075943 96888.289062 154.08345 37028.089844 154.09082 22148.550781 155.081421 19991.289062 156.136719 15331.240234 156.149429 321499.0625 162.018616 105339.632812 162.054611 142913.1875 163.086411 22839.320312 164.034195 18528.550781 164.070129 49121.78125 166.035156 14231.490234 166.049744 492309.34375 166.063873 11091.370117 167.081284 47964.648438 169.133179 20748.759766 172.039185 165468.5625 174.066925 39258.859375 178.049377 12067.530273 180.029037 494443.6875 180.065063 44397.671875 190.049759 1830970.25 191.081223 108809.039062 195.07515 9521.509766 195.112747 241980.578125 198.039551 9437.379883 204.065338 123682.390625 208.060287 2944805.0 208.100433 17696.25 209.092331 63311.910156 222.052994 18449.429688 222.075882 970064.25 240.086411 1163357.875 240.170441 80101.296875 240.20726 47992.839844 264.545624 8533.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016291807 PEPMASS=322.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_undecanoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-17(21)19-14-11-12-16(20)15(13-14)18(22)23/h11-13,20H,2-10H2,1H3,(H,19,21)(H,22,23) INCHIAUX=COUVLXAHFSVEAX-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:3153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291807 SCANS=10317 51.166191 78110.3125 52.344021 86143.65625 55.055019 307538.84375 56.760818 85296.46875 57.067951 133194.359375 57.070759 3029817.5 65.039597 137736.828125 67.054916 837909.125 69.070633 939433.4375 71.086281 2540740.75 78.827301 109226.570312 80.050087 1563632.875 80.920662 105708.3125 81.066063 142716.375 81.070488 1705030.375 83.086182 1160475.125 85.101784 3698983.0 92.049751 513787.71875 92.546356 224081.90625 92.552727 646392.6875 95.085983 6719964.0 95.092331 226170.53125 97.06501 161716.1875 97.101379 272168.03125 98.207809 98615.898438 99.117157 199348.546875 106.065948 118217.390625 107.085876 289218.375 108.044647 8843153.0 109.10154 2306734.0 110.060318 4390728.0 118.554268 94225.046875 125.132759 110132.101562 126.054604 145192.796875 136.0392 54431412.0 136.066788 161401.140625 138.054855 1384532.0 149.132431 562932.5 151.147995 696662.25 154.039291 91370.773438 154.049667 6811793.0 163.731308 111383.648438 164.03392 1166639.5 167.14328 334043.46875 169.143845 212380.828125 169.158493 5307679.5 188.653259 98404.210938 192.065033 224955.4375 206.081131 453219.6875 220.097198 480581.40625 234.112671 575292.5625 248.127686 307224.4375 260.476746 140803.625 262.17984 148548.84375 278.21109 1898856.5 304.190155 21825054.0 322.200714 48685644.0 322.279358 298509.625 END IONS BEGIN IONS TITLE=CCMSLIB00016291810 PEPMASS=344.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_undecanoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-17(21)19-14-11-12-16(20)15(13-14)18(22)23/h11-13,20H,2-10H2,1H3,(H,19,21)(H,22,23) INCHIAUX=COUVLXAHFSVEAX-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:3166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291810 SCANS=10318 55.789959 1159.900024 58.248161 1391.069946 58.613861 1177.119995 60.968781 1219.829956 61.386589 1284.930054 74.588158 1436.829956 79.338043 1513.130005 88.076233 2746.639893 92.547821 3213.340088 92.553787 3496.929932 105.03405 1571.180054 106.036667 1454.099976 123.091522 18590.230469 123.116837 2008.619995 129.102066 15338.05957 130.105576 8888.099609 131.107147 2199.320068 136.038895 5894.839844 141.101562 1857.75 148.837952 1407.900024 152.034134 10587.070312 163.087128 2306.870117 174.054932 4058.399902 191.080673 13421.860352 202.049393 4668.240234 209.091873 20889.210938 219.174576 2258.100098 220.060562 3324.449951 227.21907 4165.890137 228.222565 4869.629883 273.281128 3660.689941 326.114288 2828.110107 326.148865 31625.150391 344.152924 8144.720215 344.182007 41681.921875 344.319061 1842.5 END IONS BEGIN IONS TITLE=CCMSLIB00016291812 PEPMASS=248.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_5-hexynoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H13NO4/c1-2-3-4-5-12(16)14-9-6-7-11(15)10(8-9)13(17)18/h1,6-8,15H,3-5H2,(H,14,16)(H,17,18) INCHIAUX=AMDSGUDFUOVFRW-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291812 SCANS=10319 55.018719 449897.9375 57.51936 77086.09375 62.02187 71935.46875 65.039352 352849.625 65.155327 28638.490234 67.018623 384822.40625 67.054993 3053450.0 67.057892 38520.980469 67.058777 33353.488281 67.06031 64052.949219 69.067001 54845.320312 69.07058 624916.4375 71.04982 53062.988281 78.034508 121630.773438 79.060959 35475.75 80.013947 63303.691406 80.050087 252414.4375 91.05439 45486.070312 92.552872 161610.828125 95.049561 1645555.875 102.522987 37139.839844 106.028923 482842.78125 108.044617 2445103.75 109.028877 62874.191406 110.060226 52244.828125 113.060051 40246.300781 115.054199 87889.59375 117.057564 83759.703125 120.044434 53958.539062 122.024117 41720.761719 124.039436 77113.898438 129.069778 137666.90625 130.065323 67424.273438 130.704758 38119.378906 131.049698 35510.871094 131.071823 43568.738281 132.044342 664285.9375 132.080338 310966.25 133.052353 49847.75 133.064194 51191.621094 134.023376 723745.0 134.033569 52651.648438 134.059845 72074.929688 136.017532 55663.078125 136.039154 8347198.0 142.065125 64970.179688 143.072662 73781.398438 144.044464 87041.117188 144.08075 97003.359375 145.052856 47103.890625 146.05954 295249.3125 146.096481 171642.234375 148.075104 57412.359375 151.038773 44064.039062 152.034012 7154656.5 154.049805 428248.40625 156.080658 118823.523438 157.064728 151628.703125 158.05954 111273.59375 158.096222 107696.59375 159.067963 221737.15625 159.079681 49483.28125 160.039169 167123.75 160.075424 965252.0 161.060608 45727.25 162.018356 380500.90625 162.054733 202982.078125 162.091202 320186.0625 170.060318 188533.921875 171.068405 45684.390625 172.038834 217704.78125 174.054977 86047.726562 174.090973 484476.4375 176.070526 163396.3125 178.049561 127528.328125 180.029083 157775.34375 184.075638 270432.8125 186.054871 62329.359375 186.091339 133146.046875 188.070602 903634.125 188.086655 27386.480469 190.04985 162209.359375 202.085724 662407.8125 206.081238 202747.453125 212.07019 120311.46875 230.032761 234102.546875 230.080795 35004764.0 248.038208 191710.125 248.048462 119677.757812 248.091278 24252398.0 248.13385 141268.734375 248.144379 169928.53125 250.096848 51659.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016291814 PEPMASS=210.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_propanoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C10H11NO4/c1-2-9(13)11-6-3-4-8(12)7(5-6)10(14)15/h3-5,12H,2H2,1H3,(H,11,13)(H,14,15) INCHIAUX=WQIMCNDDLFCXFG-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291814 SCANS=10320 52.265572 28231.609375 52.51841 33335.929688 54.034962 26113.970703 57.032051 30359.599609 57.034382 1321660.125 57.036591 30425.199219 72.389168 23183.029297 76.939697 30898.5 78.212646 24766.460938 80.05011 589468.0625 80.117012 24202.240234 81.034119 63056.640625 85.698097 24995.949219 92.050194 169508.59375 92.548882 74612.601562 93.033638 37834.839844 103.167961 34574.019531 104.203613 28404.869141 104.826233 27752.720703 108.044724 5354541.0 109.028961 121002.203125 110.052628 49429.238281 110.060341 1198599.125 111.044357 39417.210938 126.055061 53277.050781 136.017654 167777.578125 136.022263 138745.03125 136.039276 23047978.0 136.056717 124285.429688 136.060806 178112.828125 136.075272 175641.265625 137.023056 86405.09375 148.075775 108382.96875 149.046356 44966.289062 154.049774 1781607.875 164.070557 481373.0 166.071884 29844.460938 166.086197 1108612.875 166.100754 32921.800781 192.019501 42621.578125 192.028641 129801.726562 192.065414 21065764.0 197.396561 29519.179688 210.075912 15136802.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291816 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_tiglic-acid (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-3-7(2)11(15)13-8-4-5-10(14)9(6-8)12(16)17/h3-6,14H,1-2H3,(H,13,15)(H,16,17)/b7-3+ INCHIAUX=CJHZGNVZJNDBIZ-XVNBXDOJSA-N PUBMED=5asa_11.mzML:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291816 SCANS=10321 51.023979 19577.119141 52.01923 12154.570312 53.003262 10877.69043 53.039452 25105.789062 54.519482 25562.759766 55.05513 1356369.375 55.05743 17586.199219 57.070671 27051.230469 59.02182 33281.25 59.024578 13868.110352 73.065468 9481.599609 78.034538 42189.78125 79.338417 9346.69043 80.013809 39390.589844 80.050072 200709.703125 82.02961 19208.019531 83.049721 359526.3125 83.053574 6786.419922 83.05481 9932.400391 92.050018 42108.621094 92.552307 51907.039062 100.761841 10277.769531 106.029007 246623.34375 106.065857 13502.400391 107.013107 24028.990234 108.04467 2299642.75 109.028587 37400.78125 110.060333 110030.546875 117.056892 13281.339844 118.60833 9868.330078 119.085228 12463.679688 120.044312 18031.070312 124.039597 25022.089844 126.055313 14654.290039 132.044327 16692.410156 134.023499 538541.375 134.059799 27685.369141 136.017532 69591.726562 136.021866 46900.0 136.03923 10755183.0 136.056442 73776.960938 136.060776 92158.273438 136.066803 29374.960938 136.07962 21331.679688 144.080795 13425.75 146.060883 15851.209961 148.038895 31051.710938 148.07579 60735.390625 150.091599 19030.380859 151.979752 15426.75 152.001114 24666.240234 152.008575 78663.5625 152.013611 61881.511719 152.034103 12407083.0 152.054428 84037.726562 152.05957 100252.320312 152.066772 33929.808594 152.08139 16892.310547 154.049698 883008.4375 162.018341 424672.5625 162.054581 78443.84375 162.090759 36721.351562 172.075424 21902.25 174.091904 18881.560547 175.061783 14254.730469 176.070572 104585.71875 180.028915 1776703.625 190.086029 109647.84375 192.101669 89011.976562 194.081039 114015.039062 198.039368 17086.259766 200.070557 25687.109375 202.096298 53286.988281 217.688934 12181.450195 217.98848 12367.570312 218.037155 71299.851562 218.080994 12605584.0 218.114792 75214.273438 218.124725 91394.078125 218.137558 38229.21875 218.162323 17809.060547 234.628738 11579.700195 235.986115 17925.089844 236.013916 13247.339844 236.041672 66270.078125 236.091461 13324528.0 236.129471 78160.421875 236.141052 99826.65625 236.169601 22994.310547 238.09436 18789.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016291818 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_tiglic-acid (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-3-7(2)11(15)13-8-4-5-10(14)9(6-8)12(16)17/h3-6,14H,1-2H3,(H,13,15)(H,16,17)/b7-3+ INCHIAUX=CJHZGNVZJNDBIZ-XVNBXDOJSA-N PUBMED=5asa_11.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291818 SCANS=10322 50.248791 50286.328125 53.039299 114677.789062 54.519581 90287.976562 55.055092 4886096.0 55.05727 73314.132812 59.01511 49871.449219 59.02216 75668.453125 60.226219 60453.871094 63.749161 69636.523438 70.014313 60323.539062 83.039452 214650.296875 83.049713 29071440.0 83.060112 202989.5 92.546837 119726.382812 92.553169 245532.921875 108.044632 283584.8125 112.981453 62981.109375 116.951988 64087.828125 117.271988 58483.609375 134.024109 86608.8125 134.09581 75323.6875 136.039154 925472.5 137.023483 82202.226562 141.350174 67487.90625 144.510925 63247.269531 146.631332 63791.28125 147.067871 131233.4375 152.033997 1913923.0 154.04953 111132.03125 162.018631 108843.71875 162.054932 120273.09375 162.091278 235782.09375 164.106583 98495.898438 172.075455 85839.84375 175.063095 124784.3125 176.034729 88266.023438 180.028732 435836.3125 190.086212 496873.28125 192.101562 720592.375 200.071045 73695.75 202.09697 89139.046875 208.096146 219202.15625 218.080872 25959680.0 218.59668 67545.773438 236.042572 202673.84375 236.091339 33839360.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291820 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_tiglic-acid (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-3-7(2)11(15)13-8-4-5-10(14)9(6-8)12(16)17/h3-6,14H,1-2H3,(H,13,15)(H,16,17)/b7-3+ INCHIAUX=CJHZGNVZJNDBIZ-XVNBXDOJSA-N PUBMED=5asa_11.mzML:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291820 SCANS=10323 50.758789 24714.199219 53.03952 66065.921875 54.519409 50122.851562 55.018742 186239.671875 55.055111 1636755.25 57.769619 28152.349609 59.022049 62649.078125 66.850037 24867.259766 69.034119 34569.011719 69.421043 25372.830078 80.05011 52550.441406 81.034187 54086.929688 83.036507 76291.101562 83.039543 214085.9375 83.041634 234534.84375 83.049751 29440402.0 83.058067 113968.117188 83.060173 215620.734375 83.063026 58586.019531 87.630074 31311.169922 92.04998 42023.449219 92.547836 76268.65625 92.553864 57347.269531 100.732132 30855.519531 108.044693 535827.8125 110.060501 260426.875 119.085533 38312.058594 133.051926 49466.230469 134.023743 25712.619141 134.095917 47537.78125 136.028366 48833.429688 136.031647 35025.550781 136.03923 1910185.5 137.023224 70338.226562 144.079391 31306.269531 145.065094 44330.71875 148.039307 79793.0 148.075134 35659.628906 152.034485 176348.796875 154.049683 530850.9375 161.047455 41820.050781 161.935745 27869.919922 162.054901 273670.46875 162.091522 155787.03125 174.091553 52743.070312 175.062958 69086.539062 176.034225 86677.75 180.029251 38894.769531 190.085892 350310.21875 192.101852 599838.625 193.425171 27538.970703 204.067261 32086.800781 207.000076 26894.769531 218.037796 153561.4375 218.080978 22032632.0 218.125305 152014.078125 236.042465 161045.6875 236.091461 24651628.0 238.095215 31262.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016291822 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_gamma-pentenoic-acid (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-2-3-4-11(15)13-8-5-6-10(14)9(7-8)12(16)17/h2,5-7,14H,1,3-4H2,(H,13,15)(H,16,17) INCHIAUX=ZHRLPHHJVOBCMG-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291822 SCANS=10324 51.023979 19577.119141 52.01923 12154.570312 53.003262 10877.69043 53.039452 25105.789062 54.519482 25562.759766 55.05513 1356369.375 55.05743 17586.199219 57.070671 27051.230469 59.02182 33281.25 59.024578 13868.110352 73.065468 9481.599609 78.034538 42189.78125 79.338417 9346.69043 80.013809 39390.589844 80.050072 200709.703125 82.02961 19208.019531 83.049721 359526.3125 83.053574 6786.419922 83.05481 9932.400391 92.050018 42108.621094 92.552307 51907.039062 100.761841 10277.769531 106.029007 246623.34375 106.065857 13502.400391 107.013107 24028.990234 108.04467 2299642.75 109.028587 37400.78125 110.060333 110030.546875 117.056892 13281.339844 118.60833 9868.330078 119.085228 12463.679688 120.044312 18031.070312 124.039597 25022.089844 126.055313 14654.290039 132.044327 16692.410156 134.023499 538541.375 134.059799 27685.369141 136.017532 69591.726562 136.021866 46900.0 136.03923 10755183.0 136.056442 73776.960938 136.060776 92158.273438 136.066803 29374.960938 136.07962 21331.679688 144.080795 13425.75 146.060883 15851.209961 148.038895 31051.710938 148.07579 60735.390625 150.091599 19030.380859 151.979752 15426.75 152.001114 24666.240234 152.008575 78663.5625 152.013611 61881.511719 152.034103 12407083.0 152.054428 84037.726562 152.05957 100252.320312 152.066772 33929.808594 152.08139 16892.310547 154.049698 883008.4375 162.018341 424672.5625 162.054581 78443.84375 162.090759 36721.351562 172.075424 21902.25 174.091904 18881.560547 175.061783 14254.730469 176.070572 104585.71875 180.028915 1776703.625 190.086029 109647.84375 192.101669 89011.976562 194.081039 114015.039062 198.039368 17086.259766 200.070557 25687.109375 202.096298 53286.988281 217.688934 12181.450195 217.98848 12367.570312 218.037155 71299.851562 218.080994 12605584.0 218.114792 75214.273438 218.124725 91394.078125 218.137558 38229.21875 218.162323 17809.060547 234.628738 11579.700195 235.986115 17925.089844 236.013916 13247.339844 236.041672 66270.078125 236.091461 13324528.0 236.129471 78160.421875 236.141052 99826.65625 236.169601 22994.310547 238.09436 18789.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016291824 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_gamma-pentenoic-acid (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-2-3-4-11(15)13-8-5-6-10(14)9(7-8)12(16)17/h2,5-7,14H,1,3-4H2,(H,13,15)(H,16,17) INCHIAUX=ZHRLPHHJVOBCMG-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291824 SCANS=10325 50.248791 50286.328125 53.039299 114677.789062 54.519581 90287.976562 55.055092 4886096.0 55.05727 73314.132812 59.01511 49871.449219 59.02216 75668.453125 60.226219 60453.871094 63.749161 69636.523438 70.014313 60323.539062 83.039452 214650.296875 83.049713 29071440.0 83.060112 202989.5 92.546837 119726.382812 92.553169 245532.921875 108.044632 283584.8125 112.981453 62981.109375 116.951988 64087.828125 117.271988 58483.609375 134.024109 86608.8125 134.09581 75323.6875 136.039154 925472.5 137.023483 82202.226562 141.350174 67487.90625 144.510925 63247.269531 146.631332 63791.28125 147.067871 131233.4375 152.033997 1913923.0 154.04953 111132.03125 162.018631 108843.71875 162.054932 120273.09375 162.091278 235782.09375 164.106583 98495.898438 172.075455 85839.84375 175.063095 124784.3125 176.034729 88266.023438 180.028732 435836.3125 190.086212 496873.28125 192.101562 720592.375 200.071045 73695.75 202.09697 89139.046875 208.096146 219202.15625 218.080872 25959680.0 218.59668 67545.773438 236.042572 202673.84375 236.091339 33839360.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291826 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_gamma-pentenoic-acid (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-2-3-4-11(15)13-8-5-6-10(14)9(7-8)12(16)17/h2,5-7,14H,1,3-4H2,(H,13,15)(H,16,17) INCHIAUX=ZHRLPHHJVOBCMG-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291826 SCANS=10326 50.758789 24714.199219 53.03952 66065.921875 54.519409 50122.851562 55.018742 186239.671875 55.055111 1636755.25 57.769619 28152.349609 59.022049 62649.078125 66.850037 24867.259766 69.034119 34569.011719 69.421043 25372.830078 80.05011 52550.441406 81.034187 54086.929688 83.036507 76291.101562 83.039543 214085.9375 83.041634 234534.84375 83.049751 29440402.0 83.058067 113968.117188 83.060173 215620.734375 83.063026 58586.019531 87.630074 31311.169922 92.04998 42023.449219 92.547836 76268.65625 92.553864 57347.269531 100.732132 30855.519531 108.044693 535827.8125 110.060501 260426.875 119.085533 38312.058594 133.051926 49466.230469 134.023743 25712.619141 134.095917 47537.78125 136.028366 48833.429688 136.031647 35025.550781 136.03923 1910185.5 137.023224 70338.226562 144.079391 31306.269531 145.065094 44330.71875 148.039307 79793.0 148.075134 35659.628906 152.034485 176348.796875 154.049683 530850.9375 161.047455 41820.050781 161.935745 27869.919922 162.054901 273670.46875 162.091522 155787.03125 174.091553 52743.070312 175.062958 69086.539062 176.034225 86677.75 180.029251 38894.769531 190.085892 350310.21875 192.101852 599838.625 193.425171 27538.970703 204.067261 32086.800781 207.000076 26894.769531 218.037796 153561.4375 218.080978 22032632.0 218.125305 152014.078125 236.042465 161045.6875 236.091461 24651628.0 238.095215 31262.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016291828 PEPMASS=222.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_methacrylic-acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C11H11NO4/c1-6(2)10(14)12-7-3-4-9(13)8(5-7)11(15)16/h3-5,13H,1H2,2H3,(H,12,14)(H,15,16) INCHIAUX=XEYLAWVXYZUVDD-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291828 SCANS=10327 50.68153 8645.379883 51.01569 20203.359375 53.00322 12333.589844 55.018719 8470.759766 55.518219 23204.820312 59.001049 8992.150391 69.026337 48813.71875 69.034241 6997962.0 69.051048 12195.889648 71.161743 8337.040039 80.050194 37560.160156 81.003098 8847.320312 81.034187 47886.730469 92.050072 13302.669922 92.550171 35458.511719 93.033669 10698.830078 103.05452 24473.740234 105.070343 11582.959961 107.049232 11358.160156 108.04464 255571.65625 109.028877 26414.970703 110.060463 97927.398438 117.05751 19560.050781 120.044579 19026.349609 120.080803 65484.039062 122.060318 13866.150391 127.038818 12787.959961 130.064835 26507.109375 131.048904 10579.05957 132.080551 23664.650391 133.05217 34330.269531 133.064529 21691.609375 134.0233 12379.480469 134.059586 22102.380859 136.028305 14123.629883 136.039215 728024.875 136.075806 17820.279297 137.022781 47836.710938 148.039154 22603.439453 148.075638 234099.328125 150.054031 10805.830078 150.091309 110410.84375 152.033463 56600.75 154.049713 163177.21875 158.059708 47666.578125 160.075363 65060.410156 161.047089 35876.21875 162.017731 14009.169922 162.054596 51315.679688 176.035141 19965.189453 176.058609 7438.669922 176.070389 442292.0625 176.086075 11562.5 177.055069 12497.679688 178.08606 395738.0625 180.030243 16431.919922 186.054855 27834.830078 188.082626 30750.220703 189.041962 11618.370117 190.05043 22718.740234 194.080978 86640.617188 198.931885 10568.179688 204.025589 66436.109375 204.0345 53965.269531 204.065353 9566324.0 204.105179 56266.789062 204.151184 12838.299805 222.005219 14599.0 222.030807 76773.226562 222.039734 61581.421875 222.075821 10044775.0 222.111816 57075.148438 222.120895 71098.6875 222.13382 27863.970703 END IONS BEGIN IONS TITLE=CCMSLIB00016291830 PEPMASS=240.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-hydroxy-butyric-acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C11H13NO5/c1-6(13)4-10(15)12-7-2-3-9(14)8(5-7)11(16)17/h2-3,5-6,13-14H,4H2,1H3,(H,12,15)(H,16,17) INCHIAUX=OKKNETUXZUHSGX-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291830 SCANS=10328 51.02388 7893.0 52.01445 7467.359863 52.017159 8964.110352 52.019329 18397.380859 53.003311 26854.310547 53.039589 10617.089844 54.01083 8022.75 54.592609 6726.990234 55.018749 49148.871094 57.070709 6737.189941 58.066021 85648.046875 60.117031 7038.189941 61.86927 6247.209961 63.024071 11929.780273 65.039642 9352.280273 67.348824 6508.189941 69.597763 7781.609863 72.045097 11090.780273 72.081352 15291.120117 74.097382 8148.240234 75.361427 7669.899902 78.034271 19214.380859 80.009697 7422.899902 80.013931 34131.550781 80.046448 5828.75 80.050087 416709.3125 82.029427 22083.720703 84.076157 9969.980469 84.081398 444942.71875 84.086578 14343.860352 85.065773 7527.890137 85.076447 48708.539062 86.091499 13675.929688 86.097023 531433.25 86.10244 18219.820312 87.044647 2317209.25 91.05442 10074.209961 92.050056 57499.789062 92.551933 36982.621094 95.037064 169423.625 96.044884 23053.039062 98.096672 18298.179688 105.054993 950888.1875 106.029182 108196.09375 106.065643 25239.330078 106.580368 7211.560059 107.01339 14662.419922 107.036079 9974.5 108.044724 1640234.125 110.060287 176155.953125 116.049797 10527.830078 118.065262 22549.910156 119.048927 68826.421875 120.044617 99410.789062 122.060249 16971.160156 123.028061 9056.94043 123.091621 101482.4375 124.039307 19353.269531 124.075478 36520.550781 126.055038 363003.90625 126.064484 17546.039062 126.127937 30065.779297 129.102417 110846.546875 134.013458 16443.210938 134.023468 306862.65625 134.06015 100303.257812 135.998947 19558.390625 136.005325 22125.570312 136.011414 44051.5 136.017456 134374.09375 136.022186 80222.976562 136.039291 19899346.0 136.056503 139183.640625 136.06076 150008.4375 136.0672 49111.640625 136.073822 38154.230469 137.042892 25512.580078 144.044525 26538.699219 146.060226 25537.660156 147.043854 11559.209961 148.02742 9386.790039 148.039154 312228.0625 152.00853 49068.21875 152.013947 23951.699219 152.03418 6393389.5 152.059418 46782.871094 152.067001 18248.400391 154.000641 15721.230469 154.023483 88831.960938 154.028961 71054.109375 154.049774 13974514.0 154.070023 71515.171875 154.075943 96888.289062 154.08345 37028.089844 154.09082 22148.550781 155.081421 19991.289062 156.136719 15331.240234 156.149429 321499.0625 162.018616 105339.632812 162.054611 142913.1875 163.086411 22839.320312 164.034195 18528.550781 164.070129 49121.78125 166.035156 14231.490234 166.049744 492309.34375 166.063873 11091.370117 167.081284 47964.648438 169.133179 20748.759766 172.039185 165468.5625 174.066925 39258.859375 178.049377 12067.530273 180.029037 494443.6875 180.065063 44397.671875 190.049759 1830970.25 191.081223 108809.039062 195.07515 9521.509766 195.112747 241980.578125 198.039551 9437.379883 204.065338 123682.390625 208.060287 2944805.0 208.100433 17696.25 209.092331 63311.910156 222.052994 18449.429688 222.075882 970064.25 240.086411 1163357.875 240.170441 80101.296875 240.20726 47992.839844 264.545624 8533.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016291832 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_octanoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H21NO4/c1-2-3-4-5-6-7-14(18)16-11-8-9-13(17)12(10-11)15(19)20/h8-10,17H,2-7H2,1H3,(H,16,18)(H,19,20) INCHIAUX=OMRMVQMGDXRWNH-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:2713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291832 SCANS=10329 50.506519 36604.628906 51.72657 44032.050781 52.01136 33175.601562 54.311852 36760.558594 55.055161 69228.460938 57.06665 53477.089844 57.070759 4680080.5 60.190319 33270.410156 67.055 360733.53125 70.037376 40277.878906 79.518982 39812.769531 80.050079 725017.0625 83.086014 69714.023438 92.049911 229162.234375 92.548126 65684.851562 92.552933 65343.660156 95.036774 75713.84375 108.04467 4833642.0 109.028488 68178.09375 109.101562 1246713.0 110.060364 1739996.5 111.044159 86307.398438 114.886833 50863.910156 122.060143 76923.6875 126.054611 112161.90625 127.111763 4634435.0 136.017639 166487.8125 136.021957 121681.828125 136.039215 25361212.0 136.056702 129143.109375 136.06076 214181.578125 137.02359 44075.539062 138.055023 64330.949219 146.059631 47835.351562 154.049698 3233292.0 164.033707 116793.890625 218.154129 88845.976562 230.325653 46919.410156 234.148544 92590.820312 236.164413 849741.6875 262.08606 103396.296875 262.143433 18878532.0 262.189575 72650.953125 262.201294 142809.40625 280.090057 173022.765625 280.103119 135024.796875 280.153931 24516796.0 280.217346 174846.140625 282.931152 55680.109375 301.815643 49925.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016291835 PEPMASS=252.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_levulinic-acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO5/c1-7(14)2-5-11(16)13-8-3-4-10(15)9(6-8)12(17)18/h3-4,6,15H,2,5H2,1H3,(H,13,16)(H,17,18) INCHIAUX=LXDCJJNDWXQLQE-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291835 SCANS=10330 53.638321 6028.069824 56.204041 4746.02002 66.776947 5266.22998 71.049873 1422964.25 74.097214 6052.009766 80.050217 8335.30957 81.034119 99470.179688 85.085258 6016.450195 92.552116 10488.120117 99.019073 16117.219727 99.027184 29156.580078 99.031113 82293.046875 99.033829 78935.1875 99.044472 10301267.0 99.055267 41186.109375 99.057991 67473.648438 99.062057 20344.599609 99.065514 15778.410156 99.091988 6096.049805 108.04464 69700.59375 110.060402 41005.269531 117.069771 12199.780273 123.09153 9813.759766 126.054947 10781.0 134.367065 5154.52002 136.028534 15028.790039 136.0392 625547.25 145.064682 19674.169922 146.059921 15282.200195 152.03392 17877.580078 154.049698 1150750.5 160.075546 7754.129883 168.901306 5998.209961 188.070007 12979.0 191.070328 24310.080078 216.065262 86605.859375 234.07579 266014.125 234.123611 18750.699219 252.086243 173883.5 252.134125 23543.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016291837 PEPMASS=252.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_levulinic-acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO5/c1-7(14)2-5-11(16)13-8-3-4-10(15)9(6-8)12(17)18/h3-4,6,15H,2,5H2,1H3,(H,13,16)(H,17,18) INCHIAUX=LXDCJJNDWXQLQE-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291837 SCANS=10331 53.03933 3807.76001 61.61673 2927.159912 62.446049 3295.370117 63.0439 3948.129883 68.76355 3559.560059 69.070618 72721.859375 70.073929 42824.96875 70.190712 4054.389893 71.049881 819406.625 80.050171 9912.599609 80.572311 4012.699951 81.034157 51339.980469 87.081047 16881.390625 88.084213 7196.419922 92.549522 7160.859863 94.519722 3957.72998 97.065666 5900.379883 98.068451 6249.540039 99.016228 5639.27002 99.023643 7349.27002 99.027283 12855.75 99.031013 41122.320312 99.03376 33366.441406 99.044472 5573472.0 99.055206 32530.609375 99.057877 37386.949219 99.061737 13432.25 107.060799 8781.089844 108.044609 32713.980469 108.068657 12987.80957 110.060661 23835.759766 110.577713 3856.280029 112.082977 4693.450195 123.091782 747925.9375 124.095306 684130.6875 129.090775 8409.830078 130.09404 5793.120117 136.02858 7445.890137 136.039215 313342.90625 136.049927 8805.240234 152.118698 4095.75 154.049698 601804.25 156.763077 4275.189941 175.124222 5703.0 177.137741 5359.700195 192.148438 3862.909912 216.064926 18310.089844 234.075928 46297.148438 252.090408 23708.730469 252.178299 1817871.0 252.232117 11415.419922 255.966019 3937.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016291839 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_trans-2-pentenoic-acid (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-2-3-4-11(15)13-8-5-6-10(14)9(7-8)12(16)17/h3-7,14H,2H2,1H3,(H,13,15)(H,16,17)/b4-3+ INCHIAUX=UKOOBNVXFFZACW-ONEGZZNKSA-N PUBMED=5asa_11.mzML:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291839 SCANS=10332 51.023979 19577.119141 52.01923 12154.570312 53.003262 10877.69043 53.039452 25105.789062 54.519482 25562.759766 55.05513 1356369.375 55.05743 17586.199219 57.070671 27051.230469 59.02182 33281.25 59.024578 13868.110352 73.065468 9481.599609 78.034538 42189.78125 79.338417 9346.69043 80.013809 39390.589844 80.050072 200709.703125 82.02961 19208.019531 83.049721 359526.3125 83.053574 6786.419922 83.05481 9932.400391 92.050018 42108.621094 92.552307 51907.039062 100.761841 10277.769531 106.029007 246623.34375 106.065857 13502.400391 107.013107 24028.990234 108.04467 2299642.75 109.028587 37400.78125 110.060333 110030.546875 117.056892 13281.339844 118.60833 9868.330078 119.085228 12463.679688 120.044312 18031.070312 124.039597 25022.089844 126.055313 14654.290039 132.044327 16692.410156 134.023499 538541.375 134.059799 27685.369141 136.017532 69591.726562 136.021866 46900.0 136.03923 10755183.0 136.056442 73776.960938 136.060776 92158.273438 136.066803 29374.960938 136.07962 21331.679688 144.080795 13425.75 146.060883 15851.209961 148.038895 31051.710938 148.07579 60735.390625 150.091599 19030.380859 151.979752 15426.75 152.001114 24666.240234 152.008575 78663.5625 152.013611 61881.511719 152.034103 12407083.0 152.054428 84037.726562 152.05957 100252.320312 152.066772 33929.808594 152.08139 16892.310547 154.049698 883008.4375 162.018341 424672.5625 162.054581 78443.84375 162.090759 36721.351562 172.075424 21902.25 174.091904 18881.560547 175.061783 14254.730469 176.070572 104585.71875 180.028915 1776703.625 190.086029 109647.84375 192.101669 89011.976562 194.081039 114015.039062 198.039368 17086.259766 200.070557 25687.109375 202.096298 53286.988281 217.688934 12181.450195 217.98848 12367.570312 218.037155 71299.851562 218.080994 12605584.0 218.114792 75214.273438 218.124725 91394.078125 218.137558 38229.21875 218.162323 17809.060547 234.628738 11579.700195 235.986115 17925.089844 236.013916 13247.339844 236.041672 66270.078125 236.091461 13324528.0 236.129471 78160.421875 236.141052 99826.65625 236.169601 22994.310547 238.09436 18789.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016291841 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_trans-2-pentenoic-acid (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-2-3-4-11(15)13-8-5-6-10(14)9(7-8)12(16)17/h3-7,14H,2H2,1H3,(H,13,15)(H,16,17)/b4-3+ INCHIAUX=UKOOBNVXFFZACW-ONEGZZNKSA-N PUBMED=5asa_11.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291841 SCANS=10333 50.248791 50286.328125 53.039299 114677.789062 54.519581 90287.976562 55.055092 4886096.0 55.05727 73314.132812 59.01511 49871.449219 59.02216 75668.453125 60.226219 60453.871094 63.749161 69636.523438 70.014313 60323.539062 83.039452 214650.296875 83.049713 29071440.0 83.060112 202989.5 92.546837 119726.382812 92.553169 245532.921875 108.044632 283584.8125 112.981453 62981.109375 116.951988 64087.828125 117.271988 58483.609375 134.024109 86608.8125 134.09581 75323.6875 136.039154 925472.5 137.023483 82202.226562 141.350174 67487.90625 144.510925 63247.269531 146.631332 63791.28125 147.067871 131233.4375 152.033997 1913923.0 154.04953 111132.03125 162.018631 108843.71875 162.054932 120273.09375 162.091278 235782.09375 164.106583 98495.898438 172.075455 85839.84375 175.063095 124784.3125 176.034729 88266.023438 180.028732 435836.3125 190.086212 496873.28125 192.101562 720592.375 200.071045 73695.75 202.09697 89139.046875 208.096146 219202.15625 218.080872 25959680.0 218.59668 67545.773438 236.042572 202673.84375 236.091339 33839360.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291843 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_trans-2-pentenoic-acid (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-2-3-4-11(15)13-8-5-6-10(14)9(7-8)12(16)17/h3-7,14H,2H2,1H3,(H,13,15)(H,16,17)/b4-3+ INCHIAUX=UKOOBNVXFFZACW-ONEGZZNKSA-N PUBMED=5asa_11.mzML:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291843 SCANS=10334 50.758789 24714.199219 53.03952 66065.921875 54.519409 50122.851562 55.018742 186239.671875 55.055111 1636755.25 57.769619 28152.349609 59.022049 62649.078125 66.850037 24867.259766 69.034119 34569.011719 69.421043 25372.830078 80.05011 52550.441406 81.034187 54086.929688 83.036507 76291.101562 83.039543 214085.9375 83.041634 234534.84375 83.049751 29440402.0 83.058067 113968.117188 83.060173 215620.734375 83.063026 58586.019531 87.630074 31311.169922 92.04998 42023.449219 92.547836 76268.65625 92.553864 57347.269531 100.732132 30855.519531 108.044693 535827.8125 110.060501 260426.875 119.085533 38312.058594 133.051926 49466.230469 134.023743 25712.619141 134.095917 47537.78125 136.028366 48833.429688 136.031647 35025.550781 136.03923 1910185.5 137.023224 70338.226562 144.079391 31306.269531 145.065094 44330.71875 148.039307 79793.0 148.075134 35659.628906 152.034485 176348.796875 154.049683 530850.9375 161.047455 41820.050781 161.935745 27869.919922 162.054901 273670.46875 162.091522 155787.03125 174.091553 52743.070312 175.062958 69086.539062 176.034225 86677.75 180.029251 38894.769531 190.085892 350310.21875 192.101852 599838.625 193.425171 27538.970703 204.067261 32086.800781 207.000076 26894.769531 218.037796 153561.4375 218.080978 22032632.0 218.125305 152014.078125 236.042465 161045.6875 236.091461 24651628.0 238.095215 31262.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016291845 PEPMASS=320.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_10-undecenoic-acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C18H25NO4/c1-2-3-4-5-6-7-8-9-10-17(21)19-14-11-12-16(20)15(13-14)18(22)23/h2,11-13,20H,1,3-10H2,(H,19,21)(H,22,23) INCHIAUX=CEGSETDLTMOCKP-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:3082 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291845 SCANS=10335 51.024021 16567.779297 53.003231 12591.660156 53.039349 60153.21875 54.034969 14944.370117 55.018711 58948.359375 55.051201 13969.459961 55.055099 920631.0625 55.057159 16297.230469 57.03434 51766.71875 57.067879 14566.080078 57.070728 287857.75 58.39938 9200.80957 59.049919 24405.089844 63.024139 12662.94043 65.039467 42281.128906 67.051231 19050.039062 67.05497 687132.3125 67.058739 10385.410156 69.034241 53274.878906 69.07061 1907488.75 71.049843 162819.96875 71.08622 183098.984375 73.0653 9446.169922 77.039322 14716.040039 78.034332 16691.070312 79.054817 519136.0 80.013931 21267.580078 80.045593 13378.299805 80.050056 428599.90625 80.054817 19313.380859 81.065399 13718.110352 81.070473 1513939.625 82.029343 16186.639648 83.049667 155573.1875 83.086098 2614468.75 85.065323 229677.203125 85.101677 196743.203125 91.05468 177777.21875 91.05999 11695.679688 92.050018 163775.71875 92.549767 47346.039062 93.033913 28360.339844 93.070328 1437903.25 95.037033 43567.480469 95.049637 76887.257812 95.081123 7725.47998 95.085907 681827.75 95.092003 27998.990234 96.933357 11829.070312 97.060211 7973.839844 97.065178 862490.4375 97.096336 10930.379883 97.101547 586204.1875 99.080887 89330.320312 105.070183 133501.390625 105.076042 15021.610352 106.029114 108291.453125 106.065643 17893.400391 107.013268 12999.879883 107.07814 25148.300781 107.080177 22148.789062 107.085777 1420572.875 108.038727 36030.019531 108.04464 3141064.75 109.028717 36907.019531 109.052467 18595.460938 109.065224 33935.679688 109.101418 530438.8125 110.06028 750994.8125 111.044228 40093.921875 111.074913 7030.209961 111.080673 641083.6875 111.08847 21703.089844 117.057587 13503.879883 119.060959 15578.419922 119.085777 82900.9375 120.044403 23577.669922 120.080833 20436.75 121.092049 14063.929688 121.094597 12750.169922 121.10125 826607.5 121.110229 23763.619141 122.060211 82494.820312 123.08075 32575.550781 123.116859 450934.1875 123.125961 19317.339844 124.038918 13335.379883 125.0961 235130.359375 125.132469 220401.328125 126.05471 68881.03125 132.044418 41806.058594 132.081055 18744.419922 133.101196 35378.25 134.023422 285481.84375 134.033386 18215.669922 134.059906 52919.070312 135.999115 18701.669922 136.011444 34314.019531 136.0177 96522.382812 136.02272 86279.359375 136.031296 226053.546875 136.039185 12375011.0 136.056686 49599.441406 136.060898 75335.140625 136.074097 26608.320312 136.085098 16291.400391 138.054718 139956.5625 139.148102 16955.759766 144.080582 11351.759766 145.064896 17383.699219 146.059891 71187.070312 147.116638 222080.265625 148.039108 42682.96875 148.075546 106243.851562 149.122864 41995.769531 149.132339 2732408.75 150.054611 90203.1875 152.008698 56560.050781 152.014526 51766.621094 152.024719 132740.078125 152.034042 7257579.5 152.069122 35087.621094 153.04216 10321.25 154.024078 15189.650391 154.03923 64952.328125 154.049652 3681465.75 159.044113 13044.929688 159.080627 14431.25 160.075165 56008.171875 162.018341 208650.0 162.054794 173766.53125 162.091187 52419.039062 164.034073 134587.984375 164.070023 31911.119141 165.127014 80866.296875 166.049728 27734.619141 167.128174 25907.869141 167.131973 19935.720703 167.142838 1116883.625 172.074783 24849.109375 173.060013 17927.279297 174.055481 19135.230469 174.091064 34413.191406 176.055756 7603.060059 176.070358 225685.171875 176.107086 32612.720703 178.049728 90779.023438 178.086044 32251.480469 180.012238 25927.779297 180.016373 19319.070312 180.02887 1205430.125 180.063965 18582.550781 186.091843 38043.511719 187.074997 28280.789062 188.069855 15078.700195 188.106796 16340.830078 190.049805 222216.375 190.085617 77648.75 190.122086 15686.25 192.065552 35956.550781 192.101746 28380.410156 194.081146 26415.589844 196.06073 32307.630859 199.098557 10979.110352 200.106857 28247.800781 202.086899 25563.869141 204.050369 7362.830078 204.065262 851250.9375 204.101624 63146.851562 206.080597 66987.507812 206.116882 17111.970703 208.059937 276058.25 208.095306 15566.080078 214.084991 23642.330078 218.062836 14212.94043 218.080872 882345.1875 218.116196 31572.029297 220.096695 92606.320312 220.134262 14852.240234 222.059799 20595.300781 222.075745 963664.125 222.111526 31411.109375 228.102371 18567.130859 228.135269 14186.549805 232.096497 739275.0625 232.133438 21935.900391 232.168793 15794.320312 234.111755 98577.210938 236.09137 1099452.25 236.129013 22971.039062 246.112228 510628.5625 246.150375 16009.860352 246.181076 17183.369141 248.128036 18903.160156 250.106918 1060386.0 256.169556 39834.800781 260.128113 177769.234375 260.163818 97122.953125 264.122681 689768.3125 274.178558 63218.46875 276.194916 35338.769531 278.138489 238394.921875 278.174652 163140.046875 284.163177 121895.726562 302.174561 2940287.25 320.107147 36994.53125 320.185059 5270704.0 320.285004 15517.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016291847 PEPMASS=320.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_10-undecenoic-acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C18H25NO4/c1-2-3-4-5-6-7-8-9-10-17(21)19-14-11-12-16(20)15(13-14)18(22)23/h2,11-13,20H,1,3-10H2,(H,19,21)(H,22,23) INCHIAUX=CEGSETDLTMOCKP-UHFFFAOYSA-N PUBMED=5asa_11.mzML:scan:3840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291847 SCANS=10336 51.563591 1045.52002 63.250011 1289.359985 69.070374 1696.579956 69.293411 1507.599976 74.555702 1210.079956 79.550697 1261.349976 81.895409 1187.050049 83.08606 2550.879883 92.55024 6237.970215 99.341476 1412.560059 113.368927 1272.699951 136.039261 10740.959961 145.37851 1482.199951 149.132629 6854.040039 152.033905 5859.640137 154.049622 7235.919922 163.697418 1346.359985 167.142792 3008.070068 180.029831 3432.23999 194.309586 1458.219971 213.000351 1396.47998 222.075439 3755.97998 236.090927 2554.040039 246.350433 1491.069946 250.106232 3234.600098 261.733887 1557.040039 302.175323 3652.399902 306.391052 1519.869995 320.18512 23954.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016291849 PEPMASS=296.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_tryptamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NCCc2c[nH]c3ccccc23)c1 INCHI=InChI=1S/C17H17N3O2/c18-12-5-6-16(21)14(9-12)17(22)19-8-7-11-10-20-15-4-2-1-3-13(11)15/h1-6,9-10,20-21H,7-8,18H2,(H,19,22) INCHIAUX=UBVRJPWHTRNKFV-UHFFFAOYSA-N PUBMED=5asa_7.mzML:scan:930 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291849 SCANS=10337 53.002979 12860.019531 61.95179 13176.110352 62.805618 11709.19043 63.813999 16984.509766 80.050079 448971.15625 86.096878 38238.769531 92.550774 93826.710938 95.037071 185146.15625 95.865669 13962.990234 108.044647 1492775.625 110.060257 169981.8125 115.054466 59585.910156 117.057579 33539.339844 117.070053 318149.75 118.064743 26104.660156 120.980377 14756.360352 126.054993 386555.625 128.048828 17585.939453 132.081009 99155.726562 136.017639 80570.929688 136.021912 63692.980469 136.0392 11311546.0 136.056396 70511.898438 136.060745 87027.3125 143.072906 255800.125 144.050491 42393.851562 144.057053 139550.21875 144.061829 110754.398438 144.080658 19584476.0 144.099472 110131.242188 144.104156 139429.890625 144.111404 59390.171875 144.131073 23694.259766 145.064392 83821.9375 153.065659 464327.09375 155.059479 69500.742188 161.107117 2079972.0 179.081177 46892.210938 187.086639 29061.660156 191.081833 24615.630859 217.614288 15014.700195 279.112579 188288.75 296.138824 685919.125 END IONS BEGIN IONS TITLE=CCMSLIB00016291851 PEPMASS=223.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-methylbutylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CNC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C12H18N2O2/c1-3-8(2)7-14-12(16)10-6-9(13)4-5-11(10)15/h4-6,8,15H,3,7,13H2,1-2H3,(H,14,16) INCHIAUX=KENQCZKXEAYVLS-UHFFFAOYSA-N PUBMED=5asa_7.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291851 SCANS=10338 55.784679 16312.110352 57.522888 6489.5 58.065632 13569.320312 62.47747 6474.080078 63.023239 8755.450195 65.00634 5805.52002 65.038879 21452.210938 71.08625 193865.140625 71.091942 9491.919922 72.045029 62782.289062 80.05011 206068.359375 82.065208 17183.109375 86.096481 17330.269531 87.325867 7247.299805 88.112587 322474.4375 90.034103 8154.069824 92.026558 7423.339844 92.050011 98677.148438 92.552582 33364.601562 93.033508 19636.730469 95.036903 47467.601562 107.060471 14358.540039 108.04464 1252746.625 108.051163 19305.279297 108.055794 9238.799805 110.044487 10971.219727 110.060287 1949978.625 110.06678 14280.30957 110.068497 19003.779297 111.04422 56170.328125 119.858932 6706.189941 120.044388 21480.460938 121.028313 10482.80957 122.059959 35181.128906 126.054863 78454.648438 126.305847 7854.540039 135.033356 10288.55957 135.046646 12252.019531 135.055222 859432.6875 135.092026 31620.210938 136.017883 41418.261719 136.02272 40505.730469 136.03067 85382.796875 136.039169 4877266.5 136.060898 25982.740234 136.074478 16350.480469 141.924225 8478.419922 146.024033 22712.019531 147.091888 20313.380859 148.039017 15098.900391 153.065659 408842.03125 154.030151 27789.859375 154.038208 31053.820312 154.049667 1798775.875 163.086349 155001.71875 164.034668 24704.029297 178.608994 27223.730469 191.065079 26143.150391 191.081238 978903.5625 201.137344 16134.110352 205.133041 143138.59375 209.09169 467761.46875 223.075516 26064.669922 223.086578 59591.03125 223.112015 694740.4375 223.123123 176468.671875 223.143707 6998320.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291853 PEPMASS=257.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_phenylethylamine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NCCc2ccccc2)c1 INCHI=InChI=1S/C15H16N2O2/c16-12-6-7-14(18)13(10-12)15(19)17-9-8-11-4-2-1-3-5-11/h1-7,10,18H,8-9,16H2,(H,17,19) INCHIAUX=VDUZBTVQWIPOJT-UHFFFAOYSA-N PUBMED=5asa_7.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291853 SCANS=10339 51.19709 11864.150391 52.648239 13928.179688 53.039539 24172.769531 53.80331 16422.919922 56.100361 15787.929688 59.255329 13815.290039 62.46452 14653.389648 63.023899 16305.400391 65.039253 28209.050781 77.039131 15524.240234 79.054878 194386.0625 80.050049 765103.1875 80.054787 26485.740234 84.510727 15653.769531 87.700493 18498.019531 92.050041 92263.703125 92.552353 63731.75 93.033943 58157.628906 95.036858 209541.078125 95.049629 65437.199219 103.054497 221518.28125 105.070183 6225128.5 105.084457 29098.949219 108.044632 3241377.75 110.060303 2371675.25 110.066093 46435.429688 111.044327 105568.601562 122.096512 1470896.875 126.047974 10903.490234 126.054871 441099.46875 130.064957 39147.289062 135.055115 230690.03125 136.011505 49382.539062 136.017502 161374.0625 136.021942 126849.78125 136.039169 21242556.0 136.056442 120261.203125 136.060745 157758.96875 136.073044 34331.570312 148.075485 112679.851562 153.065552 65299.988281 154.031647 27631.109375 154.049637 1866376.25 154.067947 27012.189453 165.066238 24932.349609 239.116501 34916.269531 257.127991 4529521.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291856 PEPMASS=241.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_putrescine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCCNC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C11H17N3O2/c12-5-1-2-6-14-11(16)9-7-8(13)3-4-10(9)15/h3-4,7,15H,1-2,5-6,12-13H2,(H,14,16) INCHIAUX=CATMEYOIPMKIQW-UHFFFAOYSA-N PUBMED=5asa_7.mzML:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291856 SCANS=10340 53.282791 16878.759766 58.065948 185269.046875 59.069359 10766.839844 69.009018 21253.779297 71.061073 459770.0625 72.045082 229245.75 73.048149 13097.389648 80.050034 14651.040039 82.02932 24718.089844 82.065857 22222.480469 82.974083 11911.160156 83.060982 46528.320312 83.961998 10109.30957 84.081268 42221.5 86.035507 19706.880859 86.096947 784316.375 86.101318 13309.700195 87.019363 63863.980469 87.100159 21446.039062 90.034012 10221.629883 92.552589 91679.21875 94.065979 16853.919922 95.049759 22316.519531 97.040009 144592.453125 99.092003 147050.328125 108.044678 52989.46875 108.081108 38662.808594 111.09185 36289.339844 112.260933 10733.429688 114.066353 468293.1875 114.074478 16650.730469 115.050583 81149.976562 118.029083 30714.080078 120.044479 80009.171875 122.060226 119226.546875 126.054588 16128.019531 129.040619 70515.117188 132.044678 12106.110352 135.091827 90469.148438 136.039154 332699.71875 136.075653 49930.03125 136.0952 12272.719727 137.04245 40094.191406 138.043976 13097.009766 140.044876 65855.609375 142.097443 21017.199219 143.081558 15873.259766 146.023331 79777.617188 147.091644 88656.15625 148.039307 35475.710938 148.989914 12479.450195 153.041626 24992.730469 156.149597 38839.160156 157.071793 4766517.0 161.512726 13762.719727 163.050507 16960.310547 163.072388 15778.860352 163.086288 419414.90625 164.033585 95727.5 164.08989 27404.259766 170.164917 20344.259766 174.136658 14318.650391 178.060181 36461.949219 185.068787 44490.511719 185.076874 38098.480469 185.103058 6981014.5 185.137222 46287.441406 190.061142 72554.84375 191.068176 55143.761719 191.081177 2613419.25 192.084747 200855.890625 206.072433 15259.360352 206.077118 8244.30957 206.092087 360789.875 207.095581 38341.160156 209.091751 1115132.375 210.095093 96356.0 213.091736 66301.921875 213.101517 48843.921875 213.134216 8988574.0 213.176361 64147.238281 218.092026 313012.53125 218.602295 242148.625 219.102707 46848.210938 241.099319 25821.939453 241.114273 36586.871094 241.125961 55236.371094 241.16539 6755734.0 241.21611 47860.328125 241.632492 27835.599609 246.123245 2538870.75 247.126648 233668.25 END IONS BEGIN IONS TITLE=CCMSLIB00016291858 PEPMASS=238.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_cadaverine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NCCCCCNC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C12H19N3O2/c13-6-2-1-3-7-15-12(17)10-8-9(14)4-5-11(10)16/h4-5,8,16H,1-3,6-7,13-14H2,(H,15,17) INCHIAUX=UCVLJLIJKKVDEM-UHFFFAOYSA-N PUBMED=5asa_7.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291858 SCANS=10341 51.236431 3471.02002 51.263901 3672.699951 53.04974 3284.949951 58.06601 7729.259766 86.096947 25859.330078 92.552643 11664.5 103.123306 50350.488281 105.069893 4748.399902 108.044853 27122.130859 116.651443 4952.709961 126.054916 9046.05957 133.481369 4814.830078 136.039215 807718.5625 165.066086 13980.780273 191.08046 8572.370117 192.083755 7059.140137 193.097198 1117949.375 206.045303 5330.209961 210.098251 5324.810059 211.097443 12851.929688 216.86441 4978.75 221.266739 4893.279785 238.135223 16399.019531 238.154846 333845.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016291860 PEPMASS=342.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Ibuprofen (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C20H23NO4/c1-12(2)10-14-4-6-15(7-5-14)13(3)19(23)21-16-8-9-18(22)17(11-16)20(24)25/h4-9,11-13,22H,10H2,1-3H3,(H,21,23)(H,24,25) INCHIAUX=QICZKAXJURVRDJ-UHFFFAOYSA-N PUBMED=5asa_15.mzML:scan:3063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291860 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291860 SCANS=10342 53.978199 20853.619141 55.054932 35805.570312 56.667389 22896.509766 56.66993 37478.261719 57.06781 41200.859375 57.070728 1257133.5 57.07375 24993.400391 58.34272 18215.119141 61.681358 19833.080078 63.877899 19585.740234 65.039467 51055.148438 69.070793 31220.150391 77.039467 56159.660156 79.054802 89185.296875 80.04998 342045.4375 82.457802 27265.269531 85.540962 63672.699219 91.046303 31507.0 91.054672 1828307.875 92.050072 141947.46875 92.551262 228241.65625 93.070183 50508.96875 95.036484 36226.089844 95.049522 37586.609375 103.0541 121737.09375 104.061943 54308.0 105.055519 63465.179688 105.070168 8247323.0 106.065559 84410.15625 107.036163 25425.820312 107.085648 41130.308594 108.04464 2091083.0 109.052803 27479.160156 110.060226 921494.4375 111.043907 42142.820312 115.054893 60557.839844 117.062958 19948.109375 117.07003 1395027.625 118.064972 58378.53125 118.069183 33243.308594 118.077667 586119.1875 119.049217 94795.992188 119.067833 109007.179688 119.07206 64395.890625 119.08564 14648746.0 119.103149 96069.953125 119.108398 34720.910156 121.064621 47962.578125 122.06002 44474.539062 126.054802 56897.089844 131.050522 30474.619141 131.085114 179955.0625 133.064651 91967.710938 133.101288 342874.8125 134.059921 239901.578125 136.017532 93650.28125 136.039169 12551505.0 136.075287 137564.875 138.05455 129779.320312 145.065292 54063.851562 146.060287 61732.761719 152.033951 79522.679688 153.042252 26587.990234 154.049652 2494463.75 159.11676 2559205.0 161.079514 134261.90625 161.088547 116815.140625 161.096146 232968.59375 161.104462 786305.8125 161.110275 781721.3125 161.132278 108189152.0 161.154266 331818.5 161.160339 676432.0 161.168503 285702.09375 161.176651 116115.179688 161.193146 68875.09375 161.401672 26622.199219 162.018494 102117.898438 162.054413 415097.90625 162.067047 19113.359375 164.070343 308959.125 174.066345 168144.21875 180.065491 245213.125 190.050186 207222.421875 208.059601 314971.15625 212.104645 27448.810547 222.090836 37295.789062 223.074646 28198.429688 242.117157 88257.203125 250.0858 118265.117188 268.096344 561600.9375 268.170288 23587.050781 270.111603 82806.242188 282.111481 46989.390625 286.106842 888557.8125 296.163971 93237.90625 298.180054 428478.75 306.148285 104095.960938 324.078369 84423.828125 324.158844 13011559.0 324.2388 83722.226562 342.083344 240112.78125 342.100433 200418.890625 342.169434 34137588.0 342.238129 159143.8125 342.255859 252972.4375 342.280548 90551.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016291862 PEPMASS=366.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Naproxen (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc2cc([C@H](C)C(=O)Nc3ccc(O)c(C(=O)O)c3)ccc2c1 INCHI=InChI=1S/C21H19NO5/c1-12(13-3-4-15-10-17(27-2)7-5-14(15)9-13)20(24)22-16-6-8-19(23)18(11-16)21(25)26/h3-12,23H,1-2H3,(H,22,24)(H,25,26)/t12-/m0/s1 INCHIAUX=SUTCLVYLORZMIK-LBPRGKRZSA-N PUBMED=5asa_15.mzML:scan:2659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291862 SCANS=10343 74.547188 70630.539062 76.536247 95826.59375 76.611931 73307.460938 91.054802 104766.640625 92.548332 669432.125 92.554863 281864.0 95.968147 76424.796875 102.102852 75333.960938 106.065033 245763.75 108.044708 719636.125 110.060257 269834.75 115.054062 399504.78125 118.065292 179659.640625 118.700233 85211.101562 119.049057 181228.234375 121.9757 99001.726562 127.82515 89208.25 128.062073 293693.78125 129.069595 734912.75 134.059845 648206.375 136.028397 210715.515625 136.039108 4974832.5 136.049744 101599.359375 136.075516 199547.46875 139.451584 91389.171875 141.069778 433379.875 142.077576 843208.5 143.049576 124655.726562 144.056808 267212.90625 145.064011 209132.125 146.06044 80805.429688 152.033997 406937.65625 152.046631 78970.132812 152.061386 562177.9375 153.069595 5545460.5 154.050049 1471564.0 154.064468 210943.59375 154.077423 5958714.5 155.049194 255839.125 155.085297 4273225.5 156.056793 613338.9375 157.064346 753575.25 158.0728 928382.25 159.080887 533233.625 162.017883 705212.625 162.054642 807281.9375 164.069931 503224.46875 169.06456 1320035.375 170.072342 21193442.0 171.080109 617197.3125 172.087814 248649.28125 174.065643 424106.125 180.06517 500782.90625 181.075897 553057.625 184.087875 491672.53125 185.041977 213722.0 185.051605 341072.34375 185.061646 951204.3125 185.069046 748919.8125 185.095856 146977504.0 185.123413 708241.625 185.130447 1042701.0625 185.140091 383889.8125 185.159698 163503.0625 187.110977 570583.1875 190.050049 452042.8125 198.066193 112458.40625 208.060196 790706.25 213.090485 331370.25 277.110535 332790.15625 292.132446 676727.1875 315.088531 124986.0 320.126099 171206.15625 330.112396 383061.1875 348.122406 6961571.0 366.132904 11654502.0 369.0979 99813.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016291864 PEPMASS=366.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Naproxen (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc2cc([C@H](C)C(=O)Nc3ccc(O)c(C(=O)O)c3)ccc2c1 INCHI=InChI=1S/C21H19NO5/c1-12(13-3-4-15-10-17(27-2)7-5-14(15)9-13)20(24)22-16-6-8-19(23)18(11-16)21(25)26/h3-12,23H,1-2H3,(H,22,24)(H,25,26)/t12-/m0/s1 INCHIAUX=SUTCLVYLORZMIK-LBPRGKRZSA-N PUBMED=5asa_15.mzML:scan:2594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291864 SCANS=10344 52.76453 1718.98999 63.5256 1683.839966 92.552063 18716.830078 108.044296 8152.830078 110.059982 2371.0 115.054024 2495.320068 119.049362 2147.25 123.091637 2598.459961 129.069733 6760.100098 134.059692 5641.040039 136.039139 47225.851562 141.070068 3215.399902 142.077484 5237.259766 144.057175 3399.189941 151.642929 1936.569946 152.034073 3053.639893 152.061905 6492.259766 153.06958 52226.320312 154.049774 28125.980469 154.077469 56558.980469 155.049362 2805.52002 155.085205 38448.53125 156.056412 6446.470215 157.064362 5930.410156 157.101257 1933.329956 158.072311 8912.490234 159.080231 4899.779785 162.018097 9238.919922 162.054657 8190.759766 169.064682 11583.900391 170.072327 178287.46875 170.087524 2762.570068 171.079956 5463.180176 172.08815 2316.159912 174.06546 2597.320068 180.065094 5248.870117 181.075836 5965.290039 184.087418 3103.51001 185.095856 1338503.875 185.129654 9943.589844 185.139832 3548.159912 187.111267 4845.779785 190.049469 2554.22998 208.059662 9757.870117 250.12146 9687.950195 277.110504 2702.199951 292.132904 7667.819824 320.128967 2692.860107 348.121887 48540.621094 366.132935 142047.890625 366.168945 2668.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016291866 PEPMASS=380.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Flurbiprofen (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H18FNO4/c1-13(21(26)24-16-8-10-20(25)18(12-16)22(27)28)15-7-9-17(19(23)11-15)14-5-3-2-4-6-14/h2-13,25H,1H3,(H,24,26)(H,27,28) INCHIAUX=OAWMWRHKEJIBML-UHFFFAOYSA-N PUBMED=5asa_15.mzML:scan:3032 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291866 SCANS=10345 51.02412 110756.773438 53.039719 102331.671875 77.039513 221067.96875 80.050117 1436432.625 87.935173 129668.273438 92.049873 507646.3125 92.549408 800491.3125 103.054657 777695.8125 106.065269 330949.34375 108.044632 7007384.0 108.050667 146259.9375 109.028488 175381.109375 110.060402 1651309.375 118.065071 169643.796875 119.049553 131977.109375 121.044693 965221.0 126.054718 219928.34375 133.044601 202541.1875 134.059906 715950.25 136.039169 34148248.0 136.075256 343694.34375 137.023026 278738.28125 152.033279 284851.28125 152.061447 173742.65625 153.041885 136889.578125 153.069717 685331.3125 154.049713 5829804.5 159.060089 740500.3125 162.018372 1236655.5 162.054565 825494.0 164.069962 593922.1875 165.070114 346761.34375 166.077896 601693.875 170.052307 179447.375 171.060287 1034143.625 174.065262 312782.8125 177.069794 2679153.5 178.061066 320699.15625 178.065399 335209.03125 178.077423 19759776.0 179.085281 44301168.0 180.065521 569428.4375 183.060226 8283373.5 184.068039 18512522.0 185.07634 182845.375 189.558456 131445.359375 190.049423 359176.71875 195.08136 269536.5625 196.068604 381555.40625 197.076218 8395787.0 197.095551 1183129.875 198.083786 445236.65625 199.021194 212420.953125 199.041855 562475.375 199.05336 1429501.625 199.061417 1431212.125 199.091553 216533280.0 199.121658 810796.5625 199.130264 1471113.125 207.09166 546541.3125 208.060226 534627.75 225.070587 269682.90625 241.100082 231885.109375 242.1082 148386.3125 249.108063 168489.21875 258.12793 139540.328125 261.107361 198003.765625 286.123016 250000.34375 288.117371 258912.703125 304.08493 167335.171875 306.129059 370345.96875 319.110626 161017.390625 334.124451 212283.453125 336.138336 1654432.25 344.107452 315362.625 362.11792 44039092.0 380.028992 328775.5625 380.128601 52574168.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291868 PEPMASS=283.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-aminosalicylic acid_L-glutamate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1 INCHI=InChI=1S/C12H14N2O6/c13-6-1-3-9(15)7(5-6)11(18)14-8(12(19)20)2-4-10(16)17/h1,3,5,8,15H,2,4,13H2,(H,14,18)(H,16,17)(H,19,20)/p-2/t8-/m0/s1 INCHIAUX=ANPIUFXKXOIJOG-QMMMGPOBSA-L PUBMED=5asa_18.mzML:scan:985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291868 SCANS=10346 61.90453 1223.569946 62.955261 1221.650024 67.013199 1262.48999 77.834976 1306.77002 80.050034 3798.110107 91.628143 1514.329956 92.551353 5523.339844 103.007278 2065.330078 106.029137 8991.839844 108.044777 13038.700195 121.017036 8055.029785 124.03923 1881.060059 126.05513 2696.939941 134.023468 2322.590088 136.039185 36755.140625 139.02774 2339.350098 152.033844 8599.290039 162.018326 290427.1875 164.022827 3519.919922 180.012497 3403.530029 180.0289 122179.820312 208.060181 564656.5 208.100739 4042.5 210.099472 1882.569946 211.068069 2009.540039 232.084045 2612.850098 278.091492 5580.040039 283.263702 2389.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016291870 PEPMASS=305.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-aminosalicylic acid_L-glutamate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1 INCHI=InChI=1S/C12H14N2O6/c13-6-1-3-9(15)7(5-6)11(18)14-8(12(19)20)2-4-10(16)17/h1,3,5,8,15H,2,4,13H2,(H,14,18)(H,16,17)(H,19,20)/p-2/t8-/m0/s1 INCHIAUX=ANPIUFXKXOIJOG-QMMMGPOBSA-L PUBMED=5asa_18.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291870 SCANS=10347 64.18354 1303.050049 73.984627 1356.280029 76.267693 1681.810059 92.54834 2973.100098 92.553917 3090.820068 103.852997 1329.329956 127.748009 1577.920044 136.039398 5077.120117 137.113007 1512.060059 158.021149 36437.210938 165.065796 1661.790039 170.042206 18729.160156 176.031693 1466.689941 180.028259 3030.060059 185.651703 1505.430054 215.043457 2105.600098 232.0448 3414.149902 233.052994 36219.121094 248.032074 1226.699951 248.052475 63149.28125 248.073212 841.960022 259.032135 3543.689941 287.063171 4149.200195 305.073792 500645.5625 305.132019 3504.080078 305.145874 9062.719727 315.93924 1558.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016291872 PEPMASS=317.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-aminosalicylic acid_L-tyrosine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c1 INCHI=InChI=1S/C16H16N2O5/c17-10-3-6-14(20)12(8-10)15(21)18-13(16(22)23)7-9-1-4-11(19)5-2-9/h1-6,8,13,19-20H,7,17H2,(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=CZAUGKHBPKDMIT-ZDUSSCGKSA-N PUBMED=5asa_18.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291872 SCANS=10348 51.09473 1132.430054 59.648239 1317.930054 60.528309 1294.369995 61.457401 1352.5 65.03923 1584.97998 65.473152 1332.160034 74.659187 1587.199951 78.455307 1302.550049 80.05011 13254.620117 91.054649 7126.549805 92.049553 2150.120117 92.552696 6031.319824 93.057777 2956.02002 95.037193 5266.459961 95.323952 1386.390015 106.834541 1485.01001 108.044632 41634.941406 108.081017 12499.879883 109.052483 2939.199951 109.27282 1490.839966 110.060417 31794.160156 113.838516 1566.050049 117.057838 1975.550049 118.065208 8301.360352 119.04921 6272.149902 122.060204 24063.839844 126.05513 15608.259766 134.060333 3543.0 136.017532 3574.610107 136.03923 434780.125 136.06781 1945.060059 136.07547 62781.378906 136.086151 2369.030029 138.091064 14740.219727 146.059937 63820.21875 146.071518 2260.639893 147.044128 2003.72998 152.034409 10889.900391 153.041809 10117.280273 154.04985 7003.790039 164.033432 1809.890015 164.070419 204841.921875 182.081223 7585.560059 271.070618 54512.980469 289.081482 117915.851562 299.066406 4678.149902 299.100891 25734.539062 317.077057 5016.049805 317.112396 77941.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016291875 PEPMASS=266.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,6-difluorophenol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2c(F)cccc2F)c1 INCHI=InChI=1S/C13H9F2NO3/c14-9-2-1-3-10(15)12(9)19-13(18)8-6-7(16)4-5-11(8)17/h1-6,17H,16H2 INCHIAUX=APHDLZMRUQBNLQ-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291875 SCANS=10349 53.03933 1753.319946 57.555599 1345.699951 61.183281 1312.380005 65.134712 1339.300049 65.173767 1251.079956 80.050087 52369.660156 80.054848 1503.75 92.049843 8670.799805 92.552094 6263.040039 108.044662 264355.6875 129.274277 1289.72998 136.039154 127108.578125 136.050064 2308.52002 137.042526 3900.429932 153.042068 2523.22998 154.023544 5858.080078 154.049683 962317.4375 156.053833 1833.910034 174.25946 1502.199951 181.051056 1473.140015 205.08223 1579.219971 220.077789 2384.0 221.081894 4896.0 266.061859 126799.796875 266.139435 3363.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016291877 PEPMASS=248.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-fluorophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccc(F)cc2)c1 INCHI=InChI=1S/C13H10FNO3/c14-8-1-4-10(5-2-8)18-13(17)11-7-9(15)3-6-12(11)16/h1-7,16H,15H2 INCHIAUX=ZYJYPCFWAVAYKV-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291877 SCANS=10350 52.019131 1713.099976 53.039509 3537.590088 54.034752 1915.680054 54.56488 1735.599976 58.065922 2797.040039 65.039307 2243.52002 74.267174 1840.150024 80.050087 129854.898438 80.054916 4067.070068 86.096474 2476.02002 90.154716 2226.419922 92.04995 23939.970703 92.549728 8475.839844 104.895828 2374.850098 108.044647 722997.0625 108.059723 5550.410156 111.09198 6231.259766 129.831772 2480.540039 135.717041 1756.790039 136.0392 519682.71875 137.042526 6004.819824 140.627731 2516.100098 153.041809 2520.399902 153.992844 2558.73999 154.023529 12980.490234 154.049698 2432839.0 154.076019 17003.089844 154.09848 3414.159912 156.054016 4551.890137 170.164612 3709.149902 172.060608 2845.580078 223.686707 2397.189941 248.071381 409059.15625 248.17569 4778.200195 250.333771 2339.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016291879 PEPMASS=314.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-(1-piperazino)phenol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2cccc(N3CCNCC3)c2)c1 INCHI=InChI=1S/C17H19N3O3/c18-12-4-5-16(21)15(10-12)17(22)23-14-3-1-2-13(11-14)20-8-6-19-7-9-20/h1-5,10-11,19,21H,6-9,18H2 INCHIAUX=BGYXLBSSKNVREN-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291879 SCANS=10351 50.5672 1089.060059 52.435139 1095.72998 56.050129 2966.620117 58.065811 5690.839844 65.621033 1567.689941 70.065643 3346.449951 79.629433 1381.290039 80.050003 6537.419922 84.081291 3162.060059 85.076881 1761.829956 86.096962 9338.900391 92.54966 6390.569824 95.037033 4624.709961 100.112106 2826.409912 103.039238 2105.570068 108.044678 19520.710938 109.058853 1681.819946 111.091682 3704.639893 121.122871 4832.220215 123.091766 46564.070312 126.055511 8183.129883 127.086632 20444.330078 129.102158 52943.351562 134.059891 2738.5 136.039169 151576.421875 136.049973 3430.649902 136.07547 58118.539062 141.102112 13556.320312 143.117432 3803.969971 146.061142 1864.890015 156.149155 12026.030273 162.091522 2710.449951 167.117767 2260.879883 170.16478 3194.840088 174.054688 7438.75 177.1017 7188.470215 179.117661 387708.6875 179.597412 3451.969971 184.144684 1576.0 186.160278 2762.159912 192.06517 5136.430176 201.067398 1724.02002 202.600113 6123.299805 203.102325 2976.199951 210.123489 4390.490234 216.615402 46152.871094 217.117233 18224.550781 219.078262 1746.72998 233.227234 1634.640015 246.126617 2862.189941 246.151642 21087.810547 246.653427 11514.120117 247.155273 1836.530029 255.181122 49566.75 260.138489 5424.720215 264.134399 2948.379883 269.186249 4645.410156 275.63858 1624.560059 284.633667 2032.939941 314.148743 2910.639893 314.242096 5034.459961 316.860138 1727.829956 333.118347 4108.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016291881 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,6-dihydroxyacetophenone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)c1c(O)cccc1OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C15H13NO5/c1-8(17)14-12(19)3-2-4-13(14)21-15(20)10-7-9(16)5-6-11(10)18/h2-7,18-19H,16H2,1H3 INCHIAUX=JJLPAEJEQSEQCI-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291881 SCANS=10352 72.019997 3495.969971 77.03907 2493.310059 79.054657 9892.490234 80.049713 6327.390137 86.096832 2465.419922 91.054291 5189.040039 92.553192 4727.950195 95.013283 12993.150391 95.049332 3063.600098 103.054321 2742.0 104.049927 11382.25 105.033218 2277.949951 107.049423 127250.34375 107.060089 3037.52002 108.037727 2733.73999 108.044609 47568.378906 114.083382 3486.01001 114.091537 132774.734375 115.053864 3234.639893 115.986679 1755.839966 116.049294 5755.649902 117.069923 2510.790039 118.065147 2170.040039 118.08593 6440.790039 119.048492 3672.969971 120.043953 2379.560059 123.091751 76639.476562 124.095222 55201.78125 129.069199 2187.620117 129.290405 2157.459961 131.049133 11295.419922 132.044281 69692.023438 133.028259 15234.790039 133.052277 3570.199951 134.059265 6952.089844 135.033478 3559.810059 135.04393 102393.65625 135.054626 3108.620117 136.039215 94432.226562 136.075607 9702.650391 137.023254 9542.730469 141.069733 11047.879883 143.084366 2272.919922 145.064133 9508.5 146.059692 13363.509766 147.04393 77390.3125 148.047623 11347.459961 150.054749 2169.090088 151.038483 6224.689941 152.061218 2497.860107 153.041824 4145.120117 153.069382 4749.850098 154.049774 21241.490234 155.049225 3906.02002 157.065109 4194.600098 158.095917 4285.609863 159.043869 8565.580078 160.025116 1929.790039 160.039032 65354.21875 160.052643 2730.129883 161.059357 12176.679688 165.054108 14772.330078 166.057922 17607.699219 168.080292 7223.169922 169.064362 17136.580078 172.074707 3664.26001 173.059113 27811.429688 174.05484 39448.050781 178.033554 3080.889893 178.049683 90351.210938 178.062973 2044.790039 179.117706 44338.261719 181.064255 5302.620117 183.043381 5975.220215 184.051239 2702.600098 185.059113 3499.330078 186.054672 2803.26001 186.091003 13877.650391 187.060608 2266.689941 187.076187 2368.540039 188.070572 3343.149902 192.065231 2991.570068 196.075745 18577.380859 197.05954 48029.308594 197.079987 3356.469971 197.083084 2775.550049 199.06134 19119.779297 199.078323 3182.98999 200.070114 8482.009766 201.054352 124179.546875 201.068054 2265.870117 201.073807 2595.01001 202.048798 8977.400391 210.055038 2650.120117 214.085892 106552.710938 220.06012 18832.880859 224.070084 19870.490234 225.054581 22930.839844 225.824814 2194.719971 226.085953 40231.878906 227.055649 10799.900391 228.065811 4637.660156 229.050018 2458.120117 242.080856 90833.40625 242.106232 2187.649902 243.065735 4152.25 252.064316 10495.459961 252.231308 8241.580078 253.049194 15086.790039 270.075623 592983.1875 270.241943 7512.870117 270.596222 2160.51001 271.060303 2946.340088 287.942627 2721.290039 288.019135 13891.980469 288.033112 12086.910156 288.086182 2079601.75 288.13855 15288.75 288.151154 10258.089844 288.206024 28519.080078 288.252563 234095.453125 289.089325 2423.820068 290.0914 2716.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016291883 PEPMASS=296.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1,9-nonanediol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)OCCCCCCCCCO)c1 INCHI=InChI=1S/C16H25NO4/c17-13-8-9-15(19)14(12-13)16(20)21-11-7-5-3-1-2-4-6-10-18/h8-9,12,18-19H,1-7,10-11,17H2 INCHIAUX=JFPLJKWIMFYXDG-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291883 SCANS=10353 54.371151 1334.160034 55.054989 5626.819824 56.03339 1341.579956 56.50544 1203.27002 57.84145 1388.109985 60.708481 1350.170044 65.09903 1223.73999 69.070663 11768.94043 73.050629 1421.180054 78.93721 1272.25 80.050034 25289.189453 83.086128 6816.430176 86.097061 1757.51001 87.031837 1443.060059 92.049927 4798.649902 92.550423 10807.839844 94.87487 1482.040039 95.036926 10570.19043 97.992561 1490.77002 108.04464 85312.03125 110.060257 31908.289062 126.055023 30029.960938 136.017624 8042.160156 136.021927 5770.0 136.0392 1010602.5 136.05658 4690.399902 136.060822 8397.580078 153.042313 2639.350098 154.049744 162195.78125 156.774765 1517.449951 159.648849 1346.140015 171.358047 1802.030029 211.587967 1609.609985 265.960266 1633.089966 295.989349 2109.73999 296.184204 6135.049805 296.267181 4411.75 301.045135 5261.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016291885 PEPMASS=296.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1,9-nonanediol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)OCCCCCCCCCO)c1 INCHI=InChI=1S/C16H25NO4/c17-13-8-9-15(19)14(12-13)16(20)21-11-7-5-3-1-2-4-6-10-18/h8-9,12,18-19H,1-7,10-11,17H2 INCHIAUX=JFPLJKWIMFYXDG-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291885 SCANS=10354 50.621712 1853.339966 53.03944 2165.169922 55.055141 70965.703125 57.070621 10642.889648 57.75259 2179.949951 67.054802 6740.279785 69.033241 2077.23999 69.070633 163791.484375 69.073898 1897.119995 79.042458 2356.350098 79.055138 2614.76001 80.050072 8397.530273 81.07048 15712.129883 83.086121 112370.03125 83.178673 2408.110107 86.096672 5877.52002 92.049957 5407.410156 92.55072 4481.459961 94.065468 4136.450195 95.037033 4331.75 97.101357 5544.220215 97.92247 2581.47998 107.036453 7028.529785 108.044708 48213.378906 109.052147 9361.599609 110.052643 4854.189941 110.060303 111573.53125 110.066254 1750.619995 111.044434 3891.679932 120.044563 13739.69043 122.060127 164582.4375 125.04702 7156.939941 125.132652 2903.709961 126.05513 7627.209961 128.596542 2164.919922 131.161316 2456.689941 134.060089 3861.149902 135.031174 16137.950195 136.0392 456677.5625 136.07547 3122.280029 137.047363 3393.800049 138.054626 27711.990234 148.039185 36760.570312 148.076157 3508.290039 150.054871 4206.109863 152.034012 4393.189941 153.029205 5059.27002 153.04187 227093.046875 153.054871 3868.530029 154.049698 355815.0625 162.054672 5073.790039 166.049713 296020.78125 176.070541 3684.439941 209.465118 2814.919922 232.169876 11202.589844 234.160889 3900.22998 234.184891 168898.65625 234.209 6420.709961 246.123215 8087.950195 250.179428 19766.460938 252.195251 8782.19043 260.164124 193496.03125 278.174713 885479.0625 283.03363 5737.649902 296.18512 430744.21875 296.248474 17587.050781 301.044037 13670.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016291887 PEPMASS=298.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,3-dichlorophenol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2cccc(Cl)c2Cl)c1 INCHI=InChI=1S/C13H9Cl2NO3/c14-9-2-1-3-11(12(9)15)19-13(18)8-6-7(16)4-5-10(8)17/h1-6,17H,16H2 INCHIAUX=GJRXGNFCUOJKCH-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291887 SCANS=10355 53.28429 1179.569946 55.87558 1148.050049 57.895271 1044.959961 60.432301 1059.880005 66.449783 1101.22998 69.478127 1140.630005 80.050117 9131.450195 86.096916 1496.199951 92.548317 1429.52002 92.553261 2344.320068 108.03775 1857.560059 108.044647 39376.671875 136.039169 19604.710938 153.041519 4876.419922 154.049622 126075.320312 154.060379 1544.540039 217.525452 1343.060059 220.051132 1517.050049 298.002075 14988.230469 304.237488 1508.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016291889 PEPMASS=385.903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,4-dibromophenol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccc(Br)cc2Br)c1 INCHI=InChI=1S/C13H9Br2NO3/c14-7-1-4-12(10(15)5-7)19-13(18)9-6-8(16)2-3-11(9)17/h1-6,17H,16H2 INCHIAUX=DJHFGNLTVXLLHM-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291889 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291889 SCANS=10356 52.510719 1583.72998 54.034451 2156.23999 56.848782 1507.630005 62.71212 1575.97998 63.821251 1500.5 71.314659 1488.540039 71.335663 1434.469971 72.334167 1289.569946 75.977982 1446.369995 80.050034 14209.169922 83.922577 1362.339966 84.081322 1687.630005 86.096382 1802.76001 92.547653 3172.570068 92.553711 3745.429932 93.941254 1612.349976 107.036697 3379.02002 108.04464 61406.421875 125.046959 2673.26001 129.102234 21112.189453 136.039078 21589.400391 152.033401 3842.459961 153.041885 35102.070312 154.049652 168485.34375 154.059662 1351.430054 174.15921 1806.030029 185.095917 24124.369141 258.148407 2049.669922 270.148468 21983.029297 315.206543 9499.419922 328.294769 1813.76001 385.901184 10229.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016291891 PEPMASS=307.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-bromophenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccc(Br)cc2)c1 INCHI=InChI=1S/C13H10BrNO3/c14-8-1-4-10(5-2-8)18-13(17)11-7-9(15)3-6-12(11)16/h1-7,16H,15H2 INCHIAUX=RIEBHQHWZALFDL-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291891 SCANS=10357 54.549881 1212.030029 62.00296 1155.319946 63.00037 9045.099609 64.997437 12755.400391 80.05014 14326.950195 86.096786 1568.380005 92.050194 2187.47998 92.545982 1135.199951 92.55172 3208.820068 95.760674 1509.780029 103.039032 4210.049805 107.025948 12747.589844 108.04464 75647.023438 108.052147 2949.120117 109.023087 13740.740234 136.031006 1069.599976 136.039124 40062.511719 137.042465 3385.129883 151.051804 16598.810547 153.051086 12109.200195 154.049683 235061.578125 154.646774 1480.790039 156.14949 1970.589966 158.108612 1455.900024 165.031128 41643.621094 167.027969 40414.910156 167.041077 2521.459961 169.014038 1473.109985 183.067062 3056.030029 246.124939 1646.540039 247.897385 1417.0 263.102356 1853.849976 271.214569 1566.630005 307.990692 27442.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016291894 PEPMASS=307.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-bromophenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccc(Br)cc2)c1 INCHI=InChI=1S/C13H10BrNO3/c14-8-1-4-10(5-2-8)18-13(17)11-7-9(15)3-6-12(11)16/h1-7,16H,15H2 INCHIAUX=RIEBHQHWZALFDL-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291894 SCANS=10358 50.852558 1229.609985 53.039421 2113.280029 54.03479 2322.219971 55.854019 1126.319946 73.218437 1363.410034 79.042068 1789.680054 80.050056 53424.351562 80.053551 1069.060059 80.054787 1464.22998 82.306351 1527.420044 84.363777 1552.910034 86.096947 2543.689941 90.732407 1323.76001 92.050003 5162.72998 92.547852 4071.909912 92.553787 2332.459961 100.589531 1485.23999 107.036751 4498.890137 108.04464 251169.0 111.091942 2005.449951 125.047379 3649.02002 131.87645 1712.579956 136.028488 3552.5 136.031342 2035.819946 136.039108 101914.34375 137.042389 4233.160156 141.513229 1383.349976 149.350632 1591.540039 152.033524 4140.970215 153.041779 54545.53125 154.024048 4061.26001 154.049652 759831.625 159.230835 1994.540039 183.068115 3704.639893 191.080261 1928.869995 195.768082 1591.829956 209.092773 1965.670044 266.869598 1676.72998 286.62677 1945.640015 307.991211 88907.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016291896 PEPMASS=310.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1,10-decandiol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)OCCCCCCCCCCO)c1 INCHI=InChI=1S/C17H27NO4/c18-14-9-10-16(20)15(13-14)17(21)22-12-8-6-4-2-1-3-5-7-11-19/h9-10,13,19-20H,1-8,11-12,18H2 INCHIAUX=IUNNMEYRBKHTFT-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291896 SCANS=10359 53.039341 2501.72998 55.055141 58385.140625 57.070679 4276.189941 67.054947 2329.899902 67.572342 1282.02002 68.574242 1315.47998 69.067101 3149.48999 69.070618 51288.0 71.086121 2310.780029 73.046692 1870.670044 74.574432 1611.400024 80.049927 6212.990234 81.070236 6524.560059 83.081192 3520.649902 83.086121 64117.78125 86.096916 6439.709961 87.099648 1748.079956 89.952461 1584.98999 92.049957 5010.390137 92.549431 4733.259766 95.036926 2013.569946 95.085938 7066.390137 97.101608 33221.441406 103.122978 1875.339966 105.105751 1508.790039 106.065643 1831.180054 107.03698 2377.22998 108.04464 34817.910156 109.052483 3598.659912 110.060303 56861.859375 114.34903 1630.23999 120.044594 7657.319824 122.060181 64135.921875 122.06913 2889.830078 125.047096 3991.070068 126.055077 5326.540039 134.059387 2450.889893 134.096481 7469.220215 135.031616 6497.370117 135.09993 6670.870117 136.039185 260222.8125 136.10347 3802.800049 138.054916 14948.599609 148.039291 15923.519531 148.07605 1767.02002 150.054977 4289.899902 152.033646 2965.780029 152.070465 2721.040039 152.107025 2620.719971 153.029083 3404.090088 153.041901 131463.140625 153.110413 5694.359863 154.049683 228958.90625 154.113525 2315.399902 162.054749 3803.070068 166.049728 188638.875 176.069992 3725.27002 187.306854 1917.77002 190.085419 2600.73999 203.729034 1610.680054 240.540039 1890.219971 246.184723 10185.55957 247.126785 3433.929932 248.200562 61590.390625 264.13446 2723.97998 264.195648 9410.709961 265.13736 6075.879883 274.179688 144798.8125 292.12149 5568.319824 292.190125 613251.6875 292.257416 4261.720215 310.173004 3895.830078 310.200653 233834.328125 310.261322 63737.25 END IONS BEGIN IONS TITLE=CCMSLIB00016291898 PEPMASS=310.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1,10-decandiol (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)OCCCCCCCCCCO)c1 INCHI=InChI=1S/C17H27NO4/c18-14-9-10-16(20)15(13-14)17(21)22-12-8-6-4-2-1-3-5-7-11-19/h9-10,13,19-20H,1-8,11-12,18H2 INCHIAUX=IUNNMEYRBKHTFT-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291898 SCANS=10360 55.05489 2968.310059 62.020031 1272.699951 69.07077 2358.939941 70.329491 1180.829956 80.050034 6958.899902 81.034363 1655.97998 83.086021 2983.600098 91.341118 1479.530029 92.050011 2047.300049 92.548447 1915.089966 95.036873 4337.259766 97.101486 1436.780029 108.04464 29270.75 110.060059 9175.570312 115.475616 1308.949951 115.746727 1765.75 126.055023 8244.790039 127.819801 1511.349976 136.039169 299322.875 154.037247 2559.360107 154.049713 44964.03125 196.119354 1451.290039 214.041 2052.550049 215.04953 1700.369995 222.012039 1384.780029 242.830536 1762.670044 310.197815 4905.109863 END IONS BEGIN IONS TITLE=CCMSLIB00016291900 PEPMASS=307.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-bromophenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccccc2Br)c1 INCHI=InChI=1S/C13H10BrNO3/c14-10-3-1-2-4-12(10)18-13(17)9-7-8(15)5-6-11(9)16/h1-7,16H,15H2 INCHIAUX=KYGRMNURNADMTF-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291900 SCANS=10361 54.549881 1212.030029 62.00296 1155.319946 63.00037 9045.099609 64.997437 12755.400391 80.05014 14326.950195 86.096786 1568.380005 92.050194 2187.47998 92.545982 1135.199951 92.55172 3208.820068 95.760674 1509.780029 103.039032 4210.049805 107.025948 12747.589844 108.04464 75647.023438 108.052147 2949.120117 109.023087 13740.740234 136.031006 1069.599976 136.039124 40062.511719 137.042465 3385.129883 151.051804 16598.810547 153.051086 12109.200195 154.049683 235061.578125 154.646774 1480.790039 156.14949 1970.589966 158.108612 1455.900024 165.031128 41643.621094 167.027969 40414.910156 167.041077 2521.459961 169.014038 1473.109985 183.067062 3056.030029 246.124939 1646.540039 247.897385 1417.0 263.102356 1853.849976 271.214569 1566.630005 307.990692 27442.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016291902 PEPMASS=307.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-bromophenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccccc2Br)c1 INCHI=InChI=1S/C13H10BrNO3/c14-10-3-1-2-4-12(10)18-13(17)9-7-8(15)5-6-11(9)16/h1-7,16H,15H2 INCHIAUX=KYGRMNURNADMTF-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291902 SCANS=10362 50.852558 1229.609985 53.039421 2113.280029 54.03479 2322.219971 55.854019 1126.319946 73.218437 1363.410034 79.042068 1789.680054 80.050056 53424.351562 80.053551 1069.060059 80.054787 1464.22998 82.306351 1527.420044 84.363777 1552.910034 86.096947 2543.689941 90.732407 1323.76001 92.050003 5162.72998 92.547852 4071.909912 92.553787 2332.459961 100.589531 1485.23999 107.036751 4498.890137 108.04464 251169.0 111.091942 2005.449951 125.047379 3649.02002 131.87645 1712.579956 136.028488 3552.5 136.031342 2035.819946 136.039108 101914.34375 137.042389 4233.160156 141.513229 1383.349976 149.350632 1591.540039 152.033524 4140.970215 153.041779 54545.53125 154.024048 4061.26001 154.049652 759831.625 159.230835 1994.540039 183.068115 3704.639893 191.080261 1928.869995 195.768082 1591.829956 209.092773 1965.670044 266.869598 1676.72998 286.62677 1945.640015 307.991211 88907.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016291904 PEPMASS=223.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-butyn-2-ol (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CC(C)OC(=O)c1cc(N)ccc1O INCHI=InChI=1S/C11H11NO3/c1-3-7(2)15-11(14)9-6-8(12)4-5-10(9)13/h1,4-7,13H,12H2,2H3 INCHIAUX=JXSCXXQHTYXXSZ-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291904 SCANS=10363 52.01902 7714.720215 52.272228 25247.609375 55.776119 31541.279297 58.065941 11693.379883 63.024132 17290.769531 63.858631 7889.180176 65.039413 10923.75 68.875504 10078.099609 72.045113 1503615.25 80.050003 75214.476562 82.029282 121920.960938 82.065659 89811.0625 84.771751 8960.139648 86.096916 28458.359375 92.050041 35909.011719 92.551117 43383.570312 93.058197 15478.5 94.065613 72337.5 95.037216 14828.80957 95.049683 36742.699219 99.055603 44398.5 100.52137 9452.519531 103.122978 15719.040039 105.690521 9455.349609 108.044518 131553.703125 108.081078 107727.3125 118.028763 57147.210938 118.065208 37179.300781 120.044487 434600.59375 120.068619 15101.639648 120.080582 23884.119141 121.028236 16313.080078 121.052437 20523.650391 122.06015 647981.1875 122.069153 24890.660156 126.055077 34806.269531 129.10199 149508.375 130.106171 13819.639648 132.043793 59959.070312 133.074966 10094.200195 134.059082 12431.959961 135.032455 33799.390625 135.080841 18887.679688 135.091568 618755.6875 135.102066 17049.119141 136.028442 23204.390625 136.03923 616709.5 136.049881 23106.5 136.075531 224160.3125 137.042542 79266.59375 145.075745 12846.589844 146.023422 485717.1875 147.091553 410669.0 147.103241 22929.130859 148.039062 307833.96875 148.049042 6999.5 148.06337 44596.71875 163.086365 3043974.5 164.034058 495592.5625 164.094177 13060.459961 174.159836 96051.632812 175.163422 14335.150391 178.050278 17275.160156 178.086578 18929.880859 182.044785 14452.360352 191.00444 21948.599609 191.024765 30121.820312 191.034836 64437.601562 191.044907 175812.9375 191.053238 110172.453125 191.081299 25695854.0 191.110031 165285.4375 191.117188 197036.25 191.127808 54108.648438 191.14743 23714.609375 193.097 212704.5625 194.100845 34812.851562 209.091827 10576533.0 209.133011 68151.273438 211.097076 17499.869141 223.107437 15300277.0 223.142807 95306.773438 223.152695 96969.046875 223.191818 21416.490234 238.154922 85714.398438 239.15831 17111.800781 246.125015 22183.890625 309.189728 17319.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016291906 PEPMASS=382.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,6-diphenylphenol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2c(-c3ccccc3)cccc2-c2ccccc2)c1 INCHI=InChI=1S/C25H19NO3/c26-19-14-15-23(27)22(16-19)25(28)29-24-20(17-8-3-1-4-9-17)12-7-13-21(24)18-10-5-2-6-11-18/h1-16,27H,26H2 INCHIAUX=IITGTDPTRQUDHN-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:2998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291906 SCANS=10364 53.457581 1527.98999 65.580307 1541.890015 72.465218 1342.199951 80.050056 43975.96875 86.096519 2426.870117 92.548126 2094.030029 92.553169 3327.0 95.037033 15532.459961 97.639442 1704.089966 108.044662 105886.273438 126.055008 33387.769531 136.017609 5127.290039 136.0392 706048.6875 136.06073 5310.319824 137.042511 2212.320068 152.033707 1867.719971 153.041397 3013.949951 154.049515 9298.44043 212.717621 1491.810059 216.094147 1770.98999 225.687225 1698.72998 227.085663 1722.900024 228.092682 12408.209961 229.100845 17760.359375 247.113297 4600.470215 315.312195 2859.419922 364.132416 3718.100098 382.367645 5740.319824 398.635712 1955.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016291908 PEPMASS=248.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-fluorophenol (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccccc2F)c1 INCHI=InChI=1S/C13H10FNO3/c14-10-3-1-2-4-12(10)18-13(17)9-7-8(15)5-6-11(9)16/h1-7,16H,15H2 INCHIAUX=UVSIQJNMIXEIAF-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291908 SCANS=10365 52.019131 1713.099976 53.039509 3537.590088 54.034752 1915.680054 54.56488 1735.599976 58.065922 2797.040039 65.039307 2243.52002 74.267174 1840.150024 80.050087 129854.898438 80.054916 4067.070068 86.096474 2476.02002 90.154716 2226.419922 92.04995 23939.970703 92.549728 8475.839844 104.895828 2374.850098 108.044647 722997.0625 108.059723 5550.410156 111.09198 6231.259766 129.831772 2480.540039 135.717041 1756.790039 136.0392 519682.71875 137.042526 6004.819824 140.627731 2516.100098 153.041809 2520.399902 153.992844 2558.73999 154.023529 12980.490234 154.049698 2432839.0 154.076019 17003.089844 154.09848 3414.159912 156.054016 4551.890137 170.164612 3709.149902 172.060608 2845.580078 223.686707 2397.189941 248.071381 409059.15625 248.17569 4778.200195 250.333771 2339.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016291911 PEPMASS=385.903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,6-dibromophenol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2c(Br)cccc2Br)c1 INCHI=InChI=1S/C13H9Br2NO3/c14-9-2-1-3-10(15)12(9)19-13(18)8-6-7(16)4-5-11(8)17/h1-6,17H,16H2 INCHIAUX=OJBMADDXSFFNTQ-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291911 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291911 SCANS=10366 52.510719 1583.72998 54.034451 2156.23999 56.848782 1507.630005 62.71212 1575.97998 63.821251 1500.5 71.314659 1488.540039 71.335663 1434.469971 72.334167 1289.569946 75.977982 1446.369995 80.050034 14209.169922 83.922577 1362.339966 84.081322 1687.630005 86.096382 1802.76001 92.547653 3172.570068 92.553711 3745.429932 93.941254 1612.349976 107.036697 3379.02002 108.04464 61406.421875 125.046959 2673.26001 129.102234 21112.189453 136.039078 21589.400391 152.033401 3842.459961 153.041885 35102.070312 154.049652 168485.34375 154.059662 1351.430054 174.15921 1806.030029 185.095917 24124.369141 258.148407 2049.669922 270.148468 21983.029297 315.206543 9499.419922 328.294769 1813.76001 385.901184 10229.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016291913 PEPMASS=260.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-methoxyphenol (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(OC(=O)c2cc(N)ccc2O)cc1 INCHI=InChI=1S/C14H13NO4/c1-18-10-3-5-11(6-4-10)19-14(17)12-8-9(15)2-7-13(12)16/h2-8,16H,15H2,1H3 INCHIAUX=CTLVYPAIPZMWGH-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291913 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291913 SCANS=10367 55.055038 1890.359985 67.412621 1329.920044 69.070602 3984.590088 72.081482 13123.339844 74.503769 1315.430054 75.326691 1137.72998 77.823677 1269.800049 80.050087 39688.050781 82.408463 1469.890015 83.086304 2940.22998 88.076302 2483.689941 90.091988 19804.75 90.498497 1292.98999 92.049957 6694.109863 92.552879 3246.72998 95.036987 2224.689941 97.101357 1711.130005 108.044647 224642.296875 123.166496 1425.47998 126.05497 3121.949951 136.039185 254791.640625 154.024063 4135.100098 154.049683 721028.3125 170.001465 1762.900024 216.122787 2182.97998 216.232788 1612.369995 230.139374 3053.199951 260.06311 2334.719971 260.091339 106799.09375 260.120331 2923.820068 260.258057 270519.5 268.16156 1589.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016291915 PEPMASS=358.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_6-bromo-2-naphthol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccc3cc(Br)ccc3c2)c1 INCHI=InChI=1S/C17H12BrNO3/c18-12-3-1-11-8-14(5-2-10(11)7-12)22-17(21)15-9-13(19)4-6-16(15)20/h1-9,20H,19H2 INCHIAUX=MFYCWCFYYYWDQY-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291915 SCANS=10368 77.348686 1277.689941 80.049828 5507.879883 82.383186 1280.540039 92.548737 2161.73999 108.044708 21187.609375 110.853027 1471.51001 114.959312 1741.47998 123.31601 1584.949951 136.039124 22309.060547 137.255035 1349.839966 144.056931 2535.149902 154.049667 73944.328125 171.980911 1633.099976 188.003983 1518.609985 222.766541 1622.72998 233.086273 1413.900024 267.945312 1531.48999 358.006104 6683.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016291917 PEPMASS=358.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_7-bromo-2-naphthol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccc3ccc(Br)cc3c2)c1 INCHI=InChI=1S/C17H12BrNO3/c18-12-3-1-10-2-5-14(8-11(10)7-12)22-17(21)15-9-13(19)4-6-16(15)20/h1-9,20H,19H2 INCHIAUX=MJMZLRIGWXCLQW-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291917 SCANS=10369 77.348686 1277.689941 80.049828 5507.879883 82.383186 1280.540039 92.548737 2161.73999 108.044708 21187.609375 110.853027 1471.51001 114.959312 1741.47998 123.31601 1584.949951 136.039124 22309.060547 137.255035 1349.839966 144.056931 2535.149902 154.049667 73944.328125 171.980911 1633.099976 188.003983 1518.609985 222.766541 1622.72998 233.086273 1413.900024 267.945312 1531.48999 358.006104 6683.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016291919 PEPMASS=355.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-iodophenol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccc(I)cc2)c1 INCHI=InChI=1S/C13H10INO3/c14-8-1-4-10(5-2-8)18-13(17)11-7-9(15)3-6-12(11)16/h1-7,16H,15H2 INCHIAUX=TUBYLXUMUMUUQZ-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291919 SCANS=10370 51.669529 1511.810059 52.85096 1224.560059 54.598202 1332.920044 66.511818 1426.810059 67.200287 1535.310059 70.335938 1425.199951 74.798653 1271.209961 80.050087 36418.621094 86.096863 2958.290039 87.126587 1568.47998 88.328644 1472.319946 92.049652 2085.409912 92.552551 12153.080078 108.044662 143880.0 108.050858 2916.929932 123.438507 1512.640015 136.039185 60373.101562 137.042694 3455.02002 144.149567 1768.77002 154.024048 2455.360107 154.049667 461964.0625 156.149261 2184.790039 201.207535 3060.080078 208.642914 1825.680054 315.800262 1666.72998 355.977234 44690.359375 356.019684 2994.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016291921 PEPMASS=355.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-iodophenol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccc(I)cc2)c1 INCHI=InChI=1S/C13H10INO3/c14-8-1-4-10(5-2-8)18-13(17)11-7-9(15)3-6-12(11)16/h1-7,16H,15H2 INCHIAUX=TUBYLXUMUMUUQZ-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291921 SCANS=10371 58.754971 1357.849976 67.012283 1374.609985 71.083992 1149.52002 72.598953 1517.050049 79.544533 1497.869995 80.050163 16368.080078 82.400391 1497.27002 86.097107 2009.530029 92.049927 1926.420044 92.547592 1916.910034 92.552689 2051.340088 96.377853 1443.119995 103.434883 1485.27002 108.036797 1641.650024 108.04464 66305.4375 122.850563 1476.839966 136.039215 26790.859375 137.042358 2423.219971 154.049667 178831.328125 154.059647 2140.429932 195.340958 1738.949951 201.20694 3567.48999 233.877197 1745.98999 355.978058 17409.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016291923 PEPMASS=307.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-bromophenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2cccc(Br)c2)c1 INCHI=InChI=1S/C13H10BrNO3/c14-8-2-1-3-10(6-8)18-13(17)11-7-9(15)4-5-12(11)16/h1-7,16H,15H2 INCHIAUX=HVNJHEDJGOQMLV-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291923 SCANS=10372 54.549881 1212.030029 62.00296 1155.319946 63.00037 9045.099609 64.997437 12755.400391 80.05014 14326.950195 86.096786 1568.380005 92.050194 2187.47998 92.545982 1135.199951 92.55172 3208.820068 95.760674 1509.780029 103.039032 4210.049805 107.025948 12747.589844 108.04464 75647.023438 108.052147 2949.120117 109.023087 13740.740234 136.031006 1069.599976 136.039124 40062.511719 137.042465 3385.129883 151.051804 16598.810547 153.051086 12109.200195 154.049683 235061.578125 154.646774 1480.790039 156.14949 1970.589966 158.108612 1455.900024 165.031128 41643.621094 167.027969 40414.910156 167.041077 2521.459961 169.014038 1473.109985 183.067062 3056.030029 246.124939 1646.540039 247.897385 1417.0 263.102356 1853.849976 271.214569 1566.630005 307.990692 27442.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016291925 PEPMASS=307.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-bromophenol (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2cccc(Br)c2)c1 INCHI=InChI=1S/C13H10BrNO3/c14-8-2-1-3-10(6-8)18-13(17)11-7-9(15)4-5-12(11)16/h1-7,16H,15H2 INCHIAUX=HVNJHEDJGOQMLV-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291925 SCANS=10373 50.852558 1229.609985 53.039421 2113.280029 54.03479 2322.219971 55.854019 1126.319946 73.218437 1363.410034 79.042068 1789.680054 80.050056 53424.351562 80.053551 1069.060059 80.054787 1464.22998 82.306351 1527.420044 84.363777 1552.910034 86.096947 2543.689941 90.732407 1323.76001 92.050003 5162.72998 92.547852 4071.909912 92.553787 2332.459961 100.589531 1485.23999 107.036751 4498.890137 108.04464 251169.0 111.091942 2005.449951 125.047379 3649.02002 131.87645 1712.579956 136.028488 3552.5 136.031342 2035.819946 136.039108 101914.34375 137.042389 4233.160156 141.513229 1383.349976 149.350632 1591.540039 152.033524 4140.970215 153.041779 54545.53125 154.024048 4061.26001 154.049652 759831.625 159.230835 1994.540039 183.068115 3704.639893 191.080261 1928.869995 195.768082 1591.829956 209.092773 1965.670044 266.869598 1676.72998 286.62677 1945.640015 307.991211 88907.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016291927 PEPMASS=355.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-iodophenol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccccc2I)c1 INCHI=InChI=1S/C13H10INO3/c14-10-3-1-2-4-12(10)18-13(17)9-7-8(15)5-6-11(9)16/h1-7,16H,15H2 INCHIAUX=AVTYHECEHJTUDX-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291927 SCANS=10374 51.669529 1511.810059 52.85096 1224.560059 54.598202 1332.920044 66.511818 1426.810059 67.200287 1535.310059 70.335938 1425.199951 74.798653 1271.209961 80.050087 36418.621094 86.096863 2958.290039 87.126587 1568.47998 88.328644 1472.319946 92.049652 2085.409912 92.552551 12153.080078 108.044662 143880.0 108.050858 2916.929932 123.438507 1512.640015 136.039185 60373.101562 137.042694 3455.02002 144.149567 1768.77002 154.024048 2455.360107 154.049667 461964.0625 156.149261 2184.790039 201.207535 3060.080078 208.642914 1825.680054 315.800262 1666.72998 355.977234 44690.359375 356.019684 2994.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016291929 PEPMASS=355.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-iodophenol (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)Oc2ccccc2I)c1 INCHI=InChI=1S/C13H10INO3/c14-10-3-1-2-4-12(10)18-13(17)9-7-8(15)5-6-11(9)16/h1-7,16H,15H2 INCHIAUX=AVTYHECEHJTUDX-UHFFFAOYSA-N PUBMED=5asa_2.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291929 SCANS=10375 58.754971 1357.849976 67.012283 1374.609985 71.083992 1149.52002 72.598953 1517.050049 79.544533 1497.869995 80.050163 16368.080078 82.400391 1497.27002 86.097107 2009.530029 92.049927 1926.420044 92.547592 1916.910034 92.552689 2051.340088 96.377853 1443.119995 103.434883 1485.27002 108.036797 1641.650024 108.04464 66305.4375 122.850563 1476.839966 136.039215 26790.859375 137.042358 2423.219971 154.049667 178831.328125 154.059647 2140.429932 195.340958 1738.949951 201.20694 3567.48999 233.877197 1745.98999 355.978058 17409.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016291931 PEPMASS=276.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)nn1C INCHI=InChI=1S/C13H13N3O4/c1-7-5-10(15-16(7)2)12(18)14-8-3-4-11(17)9(6-8)13(19)20/h3-6,17H,1-2H3,(H,14,18)(H,19,20) INCHIAUX=SKDMHCGOVQYCAK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291931 SCANS=10376 53.79855 163622.4375 54.034771 956009.125 56.050549 447443.3125 56.22723 191975.765625 56.538731 200588.453125 68.050468 239538.765625 77.614471 176218.84375 80.050041 477598.3125 81.045387 271905.9375 92.552834 1051691.625 95.037277 260120.640625 95.060349 200684.03125 101.785522 194193.140625 108.04464 1790320.875 123.036613 868670.9375 123.055389 140578624.0 123.069901 594926.0 123.074059 862994.5625 126.055511 452151.75 128.531525 206394.28125 136.039215 32276394.0 141.042465 1967520.75 141.06572 318707104.0 141.083664 1681539.0 141.088562 1892421.875 142.069717 250782.53125 143.069778 605621.0 145.942947 219747.609375 154.997833 299973.53125 199.769196 191968.1875 240.076691 1368039.0 258.087036 4176996.75 276.097809 5233750.5 END IONS BEGIN IONS TITLE=CCMSLIB00016291934 PEPMASS=298.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)nn1C INCHI=InChI=1S/C13H13N3O4/c1-7-5-10(15-16(7)2)12(18)14-8-3-4-11(17)9(6-8)13(19)20/h3-6,17H,1-2H3,(H,14,18)(H,19,20) INCHIAUX=SKDMHCGOVQYCAK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291934 SCANS=10377 84.0811 3257.5 86.096687 8387.730469 92.551811 16783.980469 101.289619 2581.780029 124.019318 13730.679688 125.023369 12887.469727 129.102295 21230.169922 130.106064 18538.109375 153.045792 6030.490234 160.115128 2633.159912 163.046951 5599.790039 165.041245 4209.209961 165.054504 68344.21875 165.298904 2935.909912 181.076706 23470.400391 182.080582 33595.019531 192.22818 3198.409912 203.045578 3242.550049 226.134964 5584.75 227.137817 17911.529297 230.659134 2837.899902 280.037476 5671.009766 280.06897 176777.796875 298.079285 444176.46875 298.173035 5247.339844 316.601288 2910.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016291936 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_mandelic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C(O)c2ccccc2)ccc1O INCHI=InChI=1S/C15H13NO5/c17-12-7-6-10(8-11(12)15(20)21)16-14(19)13(18)9-4-2-1-3-5-9/h1-8,13,17-18H,(H,16,19)(H,20,21) INCHIAUX=YPMTXEKJJXXDDK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291936 SCANS=10378 51.023781 15967.549805 51.581009 11919.820312 52.821739 10651.910156 53.039539 25206.140625 55.018871 14576.740234 58.065891 114724.976562 59.380058 10968.570312 65.039383 17813.119141 67.517929 18168.279297 72.020508 29201.779297 77.039337 31093.849609 79.051178 12562.870117 79.054939 91351.742188 80.050079 329956.9375 80.656868 14811.030273 84.076286 25553.449219 84.081383 743627.375 85.076736 66587.101562 86.091599 28091.060547 86.096992 834735.0 92.05011 58323.300781 92.550667 37192.109375 93.03363 16575.810547 95.037231 17849.460938 95.049606 109672.023438 105.044899 28768.359375 105.070107 123472.929688 107.034363 95366.382812 107.049492 15155773.0 107.061272 69782.007812 107.064697 85546.28125 107.457092 12718.599609 108.04467 2366230.5 109.028572 24401.589844 109.064873 80089.796875 110.060379 410849.9375 111.044006 22010.289062 112.162468 13371.709961 123.044167 50976.96875 125.06002 64717.328125 126.055328 33572.589844 134.739838 14536.919922 135.044037 2301886.75 135.99939 17209.080078 136.0177 83450.09375 136.022141 59491.578125 136.039246 10930894.0 136.056656 58181.179688 136.060745 79140.0 137.022888 20342.490234 141.069656 17313.720703 148.039291 68125.59375 152.03389 157967.796875 154.049744 1351244.0 156.136536 30324.460938 156.149429 550906.9375 162.018402 66693.203125 169.06459 91773.4375 171.080032 26509.289062 180.029266 59877.339844 185.319656 14400.370117 186.091721 22889.900391 191.574356 13753.389648 196.076096 88461.890625 197.059509 136428.6875 199.061081 18586.179688 199.077179 23126.460938 200.070129 16914.929688 214.085892 105248.632812 224.070297 33169.601562 226.086609 16747.900391 227.069962 31408.589844 242.080276 59146.78125 244.096497 269917.4375 252.065796 35569.421875 269.998077 20898.800781 270.0159 65669.757812 270.075745 8243650.5 278.447723 15575.019531 288.019806 71162.976562 288.086243 10201811.0 288.137909 38608.121094 288.153259 66679.09375 288.208008 45426.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016291938 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_mandelic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C(O)c2ccccc2)ccc1O INCHI=InChI=1S/C15H13NO5/c17-12-7-6-10(8-11(12)15(20)21)16-14(19)13(18)9-4-2-1-3-5-9/h1-8,13,17-18H,(H,16,19)(H,20,21) INCHIAUX=YPMTXEKJJXXDDK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291938 SCANS=10379 53.03941 3567.159912 55.618931 2753.419922 56.72794 2669.629883 58.06575 3990.590088 61.02618 2858.929932 63.023991 7114.149902 64.031799 4901.560059 72.020493 5496.040039 77.039597 10678.75 79.054779 15523.570312 80.050034 3222.22998 84.045067 6373.259766 84.081291 5901.839844 85.22084 3088.27002 86.096657 8236.5 92.026077 44862.371094 92.552727 14120.419922 94.041649 10154.849609 95.049622 106485.90625 98.060417 3008.389893 105.045052 31574.089844 105.070267 4249.640137 106.899323 3330.409912 107.049553 24503.099609 108.044746 20818.119141 109.065208 31185.080078 112.075958 66341.3125 120.021156 4474.759766 123.055351 8885.44043 123.092773 3629.51001 125.059792 149638.265625 125.069054 6797.22998 126.054993 4419.810059 126.09095 4955.390137 129.102646 5503.319824 130.065643 8353.719727 134.024124 4705.290039 135.010696 8572.30957 135.016281 18652.119141 135.022568 46956.558594 135.026962 34000.328125 135.044037 6505538.5 135.061569 23501.890625 135.065521 46722.019531 135.077484 6851.52002 135.084641 7117.330078 136.039062 58977.160156 141.065765 87152.90625 143.072662 4049.540039 144.080856 47942.949219 152.034256 42485.210938 153.041885 9355.299805 154.049652 44051.960938 162.017929 21107.380859 168.08107 15190.849609 170.096222 5420.790039 173.665237 3103.590088 180.028503 17763.480469 185.107361 12289.570312 186.091202 71425.09375 242.080963 10352.299805 243.148865 211642.578125 243.174744 5112.620117 244.097046 14150.679688 270.075897 477565.34375 288.019928 9751.830078 288.086243 1305801.25 288.206543 79526.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016291940 PEPMASS=288.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_mandelic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C(O)c2ccccc2)ccc1O INCHI=InChI=1S/C15H13NO5/c17-12-7-6-10(8-11(12)15(20)21)16-14(19)13(18)9-4-2-1-3-5-9/h1-8,13,17-18H,(H,16,19)(H,20,21) INCHIAUX=YPMTXEKJJXXDDK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291940 SCANS=10380 51.024029 8325.990234 53.039539 11648.480469 55.666771 4011.570068 56.300171 4672.160156 56.84959 4294.069824 63.02401 7881.879883 65.039337 5960.839844 77.038857 35450.070312 79.054878 256475.40625 79.059624 9163.919922 80.050079 12204.780273 81.034042 4654.459961 82.16555 5049.890137 84.081306 19707.609375 86.097038 14254.990234 88.209671 5964.100098 91.05481 18004.650391 92.548927 10270.5 92.553917 6510.450195 94.041847 7057.350098 95.049637 97343.828125 105.044937 30153.210938 105.07029 7649.669922 106.029022 22330.740234 106.5849 4736.850098 107.049461 696578.875 108.044617 94051.34375 109.053978 7224.97998 109.065102 359600.875 112.075592 7115.660156 119.060692 6771.819824 123.044159 177567.625 125.059769 295002.6875 125.069077 11519.509766 126.055161 8831.540039 130.086197 25574.25 133.06459 12714.700195 134.023392 26468.759766 135.010422 14069.580078 135.016617 20503.320312 135.022644 73482.882812 135.026947 53014.238281 135.044037 9146493.0 135.06163 22766.279297 135.065613 50604.121094 136.02858 4840.600098 136.0392 400971.75 137.023682 9107.860352 152.034103 712238.4375 154.049377 54370.148438 156.149994 8069.259766 162.018448 97584.65625 180.028946 182568.8125 196.075211 5550.549805 200.069 6450.02002 214.085175 8145.290039 242.080734 15696.290039 244.097 36476.570312 270.01535 9034.099609 270.075775 1171944.5 288.020538 17473.019531 288.086151 2640178.75 END IONS BEGIN IONS TITLE=CCMSLIB00016291942 PEPMASS=288.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_mandelic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C(O)c2ccccc2)ccc1O INCHI=InChI=1S/C15H13NO5/c17-12-7-6-10(8-11(12)15(20)21)16-14(19)13(18)9-4-2-1-3-5-9/h1-8,13,17-18H,(H,16,19)(H,20,21) INCHIAUX=YPMTXEKJJXXDDK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291942 SCANS=10381 50.384819 4862.180176 51.682571 6700.589844 53.039398 17835.689453 55.018749 9858.299805 58.063599 5897.02002 58.066059 48003.328125 69.539757 6606.899902 79.054817 21451.890625 80.050117 591552.5625 81.03421 8567.480469 84.044891 32632.550781 84.081398 250627.140625 85.076599 25483.419922 86.097023 321942.78125 92.050034 23527.980469 92.548698 23057.269531 95.037041 142657.359375 98.060364 20924.810547 100.076088 24294.740234 103.123093 10162.94043 105.07032 51556.25 107.049583 34168.921875 108.044724 2292125.25 112.075989 394959.96875 126.055023 374455.375 126.091347 19061.380859 129.102142 24934.619141 130.065491 54389.421875 135.032349 9229.25 135.044312 38287.171875 135.993759 13316.070312 136.017471 94175.328125 136.021835 48292.488281 136.039276 13217803.0 136.056396 99426.960938 136.060822 99176.890625 136.067291 41691.5 136.079651 19657.189453 144.080734 273768.125 144.08905 5637.77002 153.042007 123905.046875 154.049759 1814640.125 156.149551 166213.21875 158.096375 31926.439453 168.08049 117381.007812 170.095963 26653.740234 184.086227 9793.849609 185.107727 75879.257812 186.091202 416669.375 186.10495 8517.639648 201.391708 8878.469727 215.458939 9345.049805 230.104675 9092.129883 242.080704 13575.129883 243.148941 1424736.375 281.217773 8531.450195 288.086304 112983.703125 288.206665 569797.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016291944 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_mandelic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C(O)c2ccccc2)ccc1O INCHI=InChI=1S/C15H13NO5/c17-12-7-6-10(8-11(12)15(20)21)16-14(19)13(18)9-4-2-1-3-5-9/h1-8,13,17-18H,(H,16,19)(H,20,21) INCHIAUX=YPMTXEKJJXXDDK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291944 SCANS=10382 53.039341 29457.810547 63.023941 48331.921875 64.031693 48051.421875 77.039467 125760.59375 78.015083 30417.0 79.05481 124376.226562 91.168213 30962.130859 92.026016 322795.25 92.547363 98451.390625 92.553886 109301.023438 94.041771 58724.988281 95.049591 642079.5625 96.478302 28988.859375 105.045174 230065.59375 106.028893 45031.230469 107.049667 70914.429688 109.065208 269144.59375 125.059776 1330077.5 135.004074 51545.199219 135.022522 485187.6875 135.026886 304319.9375 135.044037 60702668.0 135.061523 194857.09375 135.065521 377160.8125 135.072006 130791.507812 136.038605 37802.589844 137.023483 32925.878906 152.034088 462811.15625 153.034653 176675.21875 162.018784 171320.75 180.028946 138981.6875 194.421921 28943.880859 216.065552 66961.476562 231.216385 41559.621094 242.08049 90124.351562 244.09642 111822.90625 270.075745 5612150.5 288.086243 10565435.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291947 PEPMASS=282.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-ethynyl-benzoic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C16H11NO4/c1-2-10-3-5-11(6-4-10)15(19)17-12-7-8-14(18)13(9-12)16(20)21/h1,3-9,18H,(H,17,19)(H,20,21) INCHIAUX=QOCAPBQJMBEOFX-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291947 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291947 SCANS=10383 51.024078 4171.700195 53.253571 2017.810059 58.06604 1981.579956 66.015091 2174.22998 70.51786 2646.5 74.015938 5446.419922 75.023514 14349.360352 76.031647 2597.379883 77.039253 6967.069824 80.957893 2203.570068 81.034157 4078.169922 81.070389 3691.360107 86.097153 5426.919922 91.054573 21412.029297 92.548073 8545.400391 92.554298 5522.009766 95.0495 7009.160156 99.595932 2313.73999 101.038567 30674.380859 103.054588 10808.519531 108.044579 9215.0 109.021683 4496.189941 109.028778 41710.980469 119.049301 135216.234375 128.997147 3351.540039 129.007599 9657.589844 129.013626 23742.169922 129.0336 3674863.25 129.044037 252487.09375 129.053879 25205.880859 129.070786 4271.930176 129.093369 4199.089844 129.102188 57684.390625 130.041107 4895.899902 134.023178 3824.860107 136.039429 17120.869141 137.02327 6770.450195 142.305695 2596.76001 152.034012 33129.929688 153.069427 2945.75 154.04985 11083.509766 154.086578 5821.069824 154.122131 2838.790039 166.071838 2929.969971 166.086136 77844.203125 166.122055 22783.890625 180.029297 3652.370117 180.080292 5867.629883 190.065689 3498.830078 195.136063 2700.570068 202.121964 3223.060059 208.075455 13209.05957 210.054901 3671.25 211.144455 30649.939453 211.17897 11618.879883 220.077042 3053.449951 236.070343 31223.289062 238.086182 37534.460938 264.065216 721075.375 282.0112 7052.950195 282.075714 1025784.9375 282.180267 7623.910156 282.214478 3488.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016291949 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-tolyacetic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(CC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C16H15NO4/c1-10-2-4-11(5-3-10)8-15(19)17-12-6-7-14(18)13(9-12)16(20)21/h2-7,9,18H,8H2,1H3,(H,17,19)(H,20,21) INCHIAUX=LKKOXBXFDBWIDB-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291949 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291949 SCANS=10384 52.26165 15061.950195 53.039558 16046.790039 56.856281 13935.820312 57.367008 16807.689453 60.651569 19304.660156 73.630363 21687.619141 77.039574 53625.859375 79.054817 246357.234375 80.050201 20597.630859 85.006798 22276.210938 91.054764 41126.75 92.547867 63906.5 95.049683 93616.140625 103.054764 222938.1875 105.045349 28015.75 105.070213 3537114.5 107.085869 529497.125 108.044647 68737.351562 118.041344 25111.099609 120.057182 44000.898438 123.080544 1149711.25 123.089867 30221.210938 129.102158 36322.519531 133.025528 34200.851562 133.043716 178319.59375 133.048508 150096.140625 133.064804 30229742.0 133.073242 690612.0 133.082703 66218.367188 133.086151 203272.546875 134.024017 41508.738281 136.039017 270779.5625 152.034164 740290.9375 154.049698 23823.099609 162.018295 40164.46875 170.117737 32572.460938 180.028976 170253.34375 181.109436 18560.720703 204.168839 22928.929688 240.100159 23590.919922 242.117081 48438.78125 268.096527 2089945.625 286.107025 6155794.0 299.590424 24760.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016291951 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-tolyacetic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(CC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C16H15NO4/c1-10-2-4-11(5-3-10)8-15(19)17-12-6-7-14(18)13(9-12)16(20)21/h2-7,9,18H,8H2,1H3,(H,17,19)(H,20,21) INCHIAUX=LKKOXBXFDBWIDB-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291951 SCANS=10385 63.59325 63916.078125 66.075363 69773.296875 71.52581 66132.710938 77.039284 178118.859375 78.677261 59961.148438 79.054871 801599.75 87.441254 57557.460938 92.547371 230446.328125 92.553978 254013.109375 92.797447 70960.40625 95.049561 212172.015625 103.054489 703007.8125 105.045158 97321.0625 105.070183 4150916.0 107.085793 1775253.875 123.071274 142873.953125 123.080528 6163457.5 133.043655 607697.75 133.048538 404447.875 133.064758 90933752.0 133.074203 2970187.25 133.082535 214867.703125 133.085876 473669.46875 133.097107 107220.40625 134.023849 215531.53125 136.039276 256329.5625 151.020767 106177.15625 152.021561 115339.5625 152.034073 3925006.25 154.050415 102084.140625 155.703583 74699.289062 160.733078 68030.039062 162.018402 144607.90625 180.028732 571899.25 240.101532 313499.71875 242.117126 407983.0 268.096436 16435693.0 286.041748 158128.09375 286.106934 27958248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291953 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-tolyacetic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(CC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C16H15NO4/c1-10-2-4-11(5-3-10)8-15(19)17-12-6-7-14(18)13(9-12)16(20)21/h2-7,9,18H,8H2,1H3,(H,17,19)(H,20,21) INCHIAUX=LKKOXBXFDBWIDB-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291953 SCANS=10386 51.024368 32893.941406 53.039551 74752.476562 54.094299 33640.351562 60.473389 37073.960938 63.023769 39820.671875 64.053627 32081.740234 65.039482 69033.4375 67.023071 35036.148438 74.39666 31295.589844 75.523048 31257.0 77.039299 108271.273438 79.054749 351075.90625 80.050087 719576.125 82.540024 41271.378906 86.760963 36717.308594 92.050049 167261.609375 92.551392 203434.28125 95.049606 159542.515625 103.05471 276732.65625 105.047058 60053.441406 105.055588 210470.6875 105.070251 32068534.0 105.08165 163596.4375 105.084938 220481.71875 107.085838 449736.5 108.044693 4802331.0 109.028397 38811.878906 110.060303 704887.6875 115.925217 38906.769531 123.080452 551909.875 126.055023 78799.023438 133.064804 14919306.0 133.073166 310366.34375 136.01767 160169.09375 136.022064 132949.671875 136.039246 22520916.0 136.06076 172696.6875 137.023392 64234.75 152.034164 844877.4375 154.049774 3844245.75 162.018616 206846.375 167.085571 114739.796875 169.772934 35740.699219 170.118179 37967.070312 180.029251 164992.4375 181.087982 43813.421875 184.111435 38269.601562 194.0961 132866.9375 195.080383 234243.421875 197.083588 179749.390625 200.06926 39597.75 203.090683 33503.570312 212.106537 236290.5625 214.470291 39631.519531 240.10202 77545.578125 242.117325 301469.71875 250.087341 40093.710938 268.096527 16396446.0 286.041779 120522.453125 286.107056 20080136.0 286.173492 148975.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016291955 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-tolyacetic-acid (known isomers: 7; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(CC(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C16H15NO4/c1-10-2-4-11(5-3-10)8-15(19)17-12-6-7-14(18)13(9-12)16(20)21/h2-7,9,18H,8H2,1H3,(H,17,19)(H,20,21) INCHIAUX=LKKOXBXFDBWIDB-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291955 SCANS=10387 54.220669 4237.75 61.579941 4371.359863 79.054901 32865.308594 79.296173 4993.200195 84.081596 4353.709961 86.097069 9358.650391 91.289917 4803.709961 92.550636 16458.460938 95.049797 12061.169922 103.054413 18043.609375 105.070213 342588.53125 107.049347 6599.47998 107.598824 4412.080078 123.080528 100345.179688 123.088699 8103.089844 129.10231 100108.960938 133.064774 1981580.625 133.074371 59469.070312 133.082489 5031.25 133.085434 10211.990234 134.068954 5504.410156 135.044037 144791.171875 135.054245 5477.77002 153.01564 5999.200195 155.829285 4561.259766 158.021118 854546.125 168.274506 4716.379883 173.057205 11639.709961 176.031311 21467.550781 180.101425 22949.330078 192.10173 170494.375 237.159088 83489.59375 237.181946 9714.540039 253.166687 4674.359863 290.078613 8740.719727 308.089172 122386.539062 308.195007 10993.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016291957 PEPMASS=260.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-pyridazinecarboxylic-acid (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccnn1 INCHI=InChI=1S/C12H9N3O4/c16-10-4-3-7(6-8(10)12(18)19)14-11(17)9-2-1-5-13-15-9/h1-6,16H,(H,14,17)(H,18,19) INCHIAUX=GQJSRZPLMKWVBN-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291957 SCANS=10388 54.03503 8151.689941 58.95713 6911.660156 60.513359 21647.269531 65.015999 12704.299805 66.884361 6650.330078 67.995583 7324.02002 79.029999 14900.650391 79.042511 14349.769531 80.033028 16867.099609 80.037537 502694.1875 81.034187 17135.730469 81.045372 90355.5 88.082718 8042.040039 92.546043 12525.429688 92.552452 39445.570312 97.040359 13639.44043 103.055183 31235.599609 104.050201 26304.849609 105.045898 8757.330078 106.029556 22975.140625 106.040604 10745.900391 107.013817 8915.299805 107.024292 175244.5 107.037216 32066.550781 107.048347 19159.789062 108.021057 10439.389648 108.032173 338173.84375 108.04377 8826.80957 109.029053 22687.689453 109.04007 9643.230469 112.027046 247340.921875 115.054993 33489.019531 116.05014 36181.769531 125.047592 13952.679688 130.065216 98621.171875 131.049744 31731.740234 131.060318 193736.296875 131.069519 14756.419922 132.044937 34569.070312 134.024017 37171.140625 134.047852 11361.070312 134.060532 15627.660156 135.031616 76226.671875 136.039734 11104.830078 137.023575 17577.740234 140.049927 11447.480469 141.0448 10922.839844 141.05719 18483.210938 142.053665 12454.900391 142.065506 33177.390625 143.060287 180952.8125 143.071167 10270.959961 144.044876 12543.530273 144.055679 13869.080078 144.068863 8766.839844 145.039948 33049.328125 146.024246 13714.730469 146.071442 10339.530273 149.197128 8430.139648 152.034515 29451.580078 153.042007 419627.09375 153.05484 13773.299805 155.059784 50510.289062 156.055801 23513.169922 157.052231 16961.429688 157.063797 33363.351562 158.060043 99671.929688 158.071701 210264.78125 159.055099 283805.6875 160.039551 47427.5 160.050751 11692.120117 168.043671 19885.970703 168.056564 24309.179688 169.039246 55521.960938 169.062866 11945.5 170.04863 10642.200195 170.071075 293626.4375 171.055161 110939.710938 172.039352 23052.490234 172.063293 15484.94043 174.066833 22634.710938 180.055466 9072.700195 181.039993 25452.910156 185.058456 89174.023438 186.066666 1661276.625 187.050079 180234.765625 187.065063 11704.280273 188.046066 35945.640625 196.051025 13561.830078 197.034698 44965.089844 197.056885 8327.549805 198.046555 13104.849609 198.050583 10028.030273 198.066025 802339.0625 199.049957 51693.839844 200.043533 16569.029297 200.059708 17775.619141 214.045471 42949.261719 214.060837 2222930.0 214.10376 23520.080078 215.04483 220626.1875 215.106415 16554.240234 232.071396 146757.078125 241.989517 23718.830078 242.004456 69443.023438 242.014694 55233.089844 242.055679 9867125.0 242.096603 60384.371094 242.10701 74204.640625 242.121552 21258.589844 242.135696 12349.650391 260.009613 28241.890625 260.066284 5147426.0 260.110016 33894.25 260.123901 34357.628906 260.168488 11256.219727 263.094482 8457.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016291959 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-hydroxy-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(O)cccc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H13NO5/c1-8-10(3-2-4-12(8)17)14(19)16-9-5-6-13(18)11(7-9)15(20)21/h2-7,17-18H,1H3,(H,16,19)(H,20,21) INCHIAUX=DPJAQCZZBSADKZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291959 SCANS=10389 51.023781 15967.549805 51.581009 11919.820312 52.821739 10651.910156 53.039539 25206.140625 55.018871 14576.740234 58.065891 114724.976562 59.380058 10968.570312 65.039383 17813.119141 67.517929 18168.279297 72.020508 29201.779297 77.039337 31093.849609 79.051178 12562.870117 79.054939 91351.742188 80.050079 329956.9375 80.656868 14811.030273 84.076286 25553.449219 84.081383 743627.375 85.076736 66587.101562 86.091599 28091.060547 86.096992 834735.0 92.05011 58323.300781 92.550667 37192.109375 93.03363 16575.810547 95.037231 17849.460938 95.049606 109672.023438 105.044899 28768.359375 105.070107 123472.929688 107.034363 95366.382812 107.049492 15155773.0 107.061272 69782.007812 107.064697 85546.28125 107.457092 12718.599609 108.04467 2366230.5 109.028572 24401.589844 109.064873 80089.796875 110.060379 410849.9375 111.044006 22010.289062 112.162468 13371.709961 123.044167 50976.96875 125.06002 64717.328125 126.055328 33572.589844 134.739838 14536.919922 135.044037 2301886.75 135.99939 17209.080078 136.0177 83450.09375 136.022141 59491.578125 136.039246 10930894.0 136.056656 58181.179688 136.060745 79140.0 137.022888 20342.490234 141.069656 17313.720703 148.039291 68125.59375 152.03389 157967.796875 154.049744 1351244.0 156.136536 30324.460938 156.149429 550906.9375 162.018402 66693.203125 169.06459 91773.4375 171.080032 26509.289062 180.029266 59877.339844 185.319656 14400.370117 186.091721 22889.900391 191.574356 13753.389648 196.076096 88461.890625 197.059509 136428.6875 199.061081 18586.179688 199.077179 23126.460938 200.070129 16914.929688 214.085892 105248.632812 224.070297 33169.601562 226.086609 16747.900391 227.069962 31408.589844 242.080276 59146.78125 244.096497 269917.4375 252.065796 35569.421875 269.998077 20898.800781 270.0159 65669.757812 270.075745 8243650.5 278.447723 15575.019531 288.019806 71162.976562 288.086243 10201811.0 288.137909 38608.121094 288.153259 66679.09375 288.208008 45426.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016291961 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-hydroxy-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(O)cccc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H13NO5/c1-8-10(3-2-4-12(8)17)14(19)16-9-5-6-13(18)11(7-9)15(20)21/h2-7,17-18H,1H3,(H,16,19)(H,20,21) INCHIAUX=DPJAQCZZBSADKZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291961 SCANS=10390 53.03941 3567.159912 55.618931 2753.419922 56.72794 2669.629883 58.06575 3990.590088 61.02618 2858.929932 63.023991 7114.149902 64.031799 4901.560059 72.020493 5496.040039 77.039597 10678.75 79.054779 15523.570312 80.050034 3222.22998 84.045067 6373.259766 84.081291 5901.839844 85.22084 3088.27002 86.096657 8236.5 92.026077 44862.371094 92.552727 14120.419922 94.041649 10154.849609 95.049622 106485.90625 98.060417 3008.389893 105.045052 31574.089844 105.070267 4249.640137 106.899323 3330.409912 107.049553 24503.099609 108.044746 20818.119141 109.065208 31185.080078 112.075958 66341.3125 120.021156 4474.759766 123.055351 8885.44043 123.092773 3629.51001 125.059792 149638.265625 125.069054 6797.22998 126.054993 4419.810059 126.09095 4955.390137 129.102646 5503.319824 130.065643 8353.719727 134.024124 4705.290039 135.010696 8572.30957 135.016281 18652.119141 135.022568 46956.558594 135.026962 34000.328125 135.044037 6505538.5 135.061569 23501.890625 135.065521 46722.019531 135.077484 6851.52002 135.084641 7117.330078 136.039062 58977.160156 141.065765 87152.90625 143.072662 4049.540039 144.080856 47942.949219 152.034256 42485.210938 153.041885 9355.299805 154.049652 44051.960938 162.017929 21107.380859 168.08107 15190.849609 170.096222 5420.790039 173.665237 3103.590088 180.028503 17763.480469 185.107361 12289.570312 186.091202 71425.09375 242.080963 10352.299805 243.148865 211642.578125 243.174744 5112.620117 244.097046 14150.679688 270.075897 477565.34375 288.019928 9751.830078 288.086243 1305801.25 288.206543 79526.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016291963 PEPMASS=288.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-hydroxy-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(O)cccc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H13NO5/c1-8-10(3-2-4-12(8)17)14(19)16-9-5-6-13(18)11(7-9)15(20)21/h2-7,17-18H,1H3,(H,16,19)(H,20,21) INCHIAUX=DPJAQCZZBSADKZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291963 SCANS=10391 51.024029 8325.990234 53.039539 11648.480469 55.666771 4011.570068 56.300171 4672.160156 56.84959 4294.069824 63.02401 7881.879883 65.039337 5960.839844 77.038857 35450.070312 79.054878 256475.40625 79.059624 9163.919922 80.050079 12204.780273 81.034042 4654.459961 82.16555 5049.890137 84.081306 19707.609375 86.097038 14254.990234 88.209671 5964.100098 91.05481 18004.650391 92.548927 10270.5 92.553917 6510.450195 94.041847 7057.350098 95.049637 97343.828125 105.044937 30153.210938 105.07029 7649.669922 106.029022 22330.740234 106.5849 4736.850098 107.049461 696578.875 108.044617 94051.34375 109.053978 7224.97998 109.065102 359600.875 112.075592 7115.660156 119.060692 6771.819824 123.044159 177567.625 125.059769 295002.6875 125.069077 11519.509766 126.055161 8831.540039 130.086197 25574.25 133.06459 12714.700195 134.023392 26468.759766 135.010422 14069.580078 135.016617 20503.320312 135.022644 73482.882812 135.026947 53014.238281 135.044037 9146493.0 135.06163 22766.279297 135.065613 50604.121094 136.02858 4840.600098 136.0392 400971.75 137.023682 9107.860352 152.034103 712238.4375 154.049377 54370.148438 156.149994 8069.259766 162.018448 97584.65625 180.028946 182568.8125 196.075211 5550.549805 200.069 6450.02002 214.085175 8145.290039 242.080734 15696.290039 244.097 36476.570312 270.01535 9034.099609 270.075775 1171944.5 288.020538 17473.019531 288.086151 2640178.75 END IONS BEGIN IONS TITLE=CCMSLIB00016291965 PEPMASS=288.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-hydroxy-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(O)cccc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H13NO5/c1-8-10(3-2-4-12(8)17)14(19)16-9-5-6-13(18)11(7-9)15(20)21/h2-7,17-18H,1H3,(H,16,19)(H,20,21) INCHIAUX=DPJAQCZZBSADKZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291965 SCANS=10392 50.384819 4862.180176 51.682571 6700.589844 53.039398 17835.689453 55.018749 9858.299805 58.063599 5897.02002 58.066059 48003.328125 69.539757 6606.899902 79.054817 21451.890625 80.050117 591552.5625 81.03421 8567.480469 84.044891 32632.550781 84.081398 250627.140625 85.076599 25483.419922 86.097023 321942.78125 92.050034 23527.980469 92.548698 23057.269531 95.037041 142657.359375 98.060364 20924.810547 100.076088 24294.740234 103.123093 10162.94043 105.07032 51556.25 107.049583 34168.921875 108.044724 2292125.25 112.075989 394959.96875 126.055023 374455.375 126.091347 19061.380859 129.102142 24934.619141 130.065491 54389.421875 135.032349 9229.25 135.044312 38287.171875 135.993759 13316.070312 136.017471 94175.328125 136.021835 48292.488281 136.039276 13217803.0 136.056396 99426.960938 136.060822 99176.890625 136.067291 41691.5 136.079651 19657.189453 144.080734 273768.125 144.08905 5637.77002 153.042007 123905.046875 154.049759 1814640.125 156.149551 166213.21875 158.096375 31926.439453 168.08049 117381.007812 170.095963 26653.740234 184.086227 9793.849609 185.107727 75879.257812 186.091202 416669.375 186.10495 8517.639648 201.391708 8878.469727 215.458939 9345.049805 230.104675 9092.129883 242.080704 13575.129883 243.148941 1424736.375 281.217773 8531.450195 288.086304 112983.703125 288.206665 569797.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016291967 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-hydroxy-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(O)cccc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H13NO5/c1-8-10(3-2-4-12(8)17)14(19)16-9-5-6-13(18)11(7-9)15(20)21/h2-7,17-18H,1H3,(H,16,19)(H,20,21) INCHIAUX=DPJAQCZZBSADKZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291967 SCANS=10393 53.039341 29457.810547 63.023941 48331.921875 64.031693 48051.421875 77.039467 125760.59375 78.015083 30417.0 79.05481 124376.226562 91.168213 30962.130859 92.026016 322795.25 92.547363 98451.390625 92.553886 109301.023438 94.041771 58724.988281 95.049591 642079.5625 96.478302 28988.859375 105.045174 230065.59375 106.028893 45031.230469 107.049667 70914.429688 109.065208 269144.59375 125.059776 1330077.5 135.004074 51545.199219 135.022522 485187.6875 135.026886 304319.9375 135.044037 60702668.0 135.061523 194857.09375 135.065521 377160.8125 135.072006 130791.507812 136.038605 37802.589844 137.023483 32925.878906 152.034088 462811.15625 153.034653 176675.21875 162.018784 171320.75 180.028946 138981.6875 194.421921 28943.880859 216.065552 66961.476562 231.216385 41559.621094 242.08049 90124.351562 244.09642 111822.90625 270.075745 5612150.5 288.086243 10565435.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291970 PEPMASS=248.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-furoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccco1 INCHI=InChI=1S/C12H9NO5/c14-9-4-3-7(6-8(9)12(16)17)13-11(15)10-2-1-5-18-10/h1-6,14H,(H,13,15)(H,16,17) INCHIAUX=WAGHBSBZLGZASW-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291970 SCANS=10394 56.003811 9404.280273 56.166611 9545.099609 57.510429 17066.019531 61.243679 9087.05957 62.012791 13827.040039 69.034317 16066.290039 80.050102 10944.959961 81.034279 37690.601562 92.549156 51592.820312 95.000687 51162.320312 95.003471 54124.859375 95.013222 8515004.0 95.025993 54091.648438 95.02932 19059.019531 95.341019 10177.429688 103.054688 17710.759766 106.029198 36706.441406 108.044563 87526.257812 109.028847 47538.050781 112.555649 10259.400391 114.51281 9679.679688 118.065407 27478.939453 119.048843 13399.120117 121.028893 15241.25 129.033173 19539.880859 131.049133 101106.9375 134.023621 103437.84375 134.059952 35334.039062 136.03923 246449.71875 137.023178 17712.890625 146.06044 81358.148438 147.043701 12405.610352 147.459442 11189.959961 152.034088 127733.40625 156.732132 12138.730469 158.059525 21507.519531 159.04393 88212.75 162.018143 69465.523438 162.044266 9658.719727 162.054794 472170.28125 162.068588 18593.810547 174.054977 153669.953125 180.028915 55297.699219 186.054413 66746.40625 187.038773 393744.21875 202.049774 219589.953125 204.065277 354232.21875 205.049438 21017.710938 229.997116 52806.089844 230.044556 8739384.0 248.00174 54861.0 248.014069 45973.480469 248.055023 7783831.5 248.097687 36601.328125 248.108047 47446.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016291972 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,4-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c(C)c1 INCHI=InChI=1S/C16H15NO4/c1-9-3-5-12(10(2)7-9)15(19)17-11-4-6-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=CEQZWNHKSMGPBH-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291972 SCANS=10395 52.26165 15061.950195 53.039558 16046.790039 56.856281 13935.820312 57.367008 16807.689453 60.651569 19304.660156 73.630363 21687.619141 77.039574 53625.859375 79.054817 246357.234375 80.050201 20597.630859 85.006798 22276.210938 91.054764 41126.75 92.547867 63906.5 95.049683 93616.140625 103.054764 222938.1875 105.045349 28015.75 105.070213 3537114.5 107.085869 529497.125 108.044647 68737.351562 118.041344 25111.099609 120.057182 44000.898438 123.080544 1149711.25 123.089867 30221.210938 129.102158 36322.519531 133.025528 34200.851562 133.043716 178319.59375 133.048508 150096.140625 133.064804 30229742.0 133.073242 690612.0 133.082703 66218.367188 133.086151 203272.546875 134.024017 41508.738281 136.039017 270779.5625 152.034164 740290.9375 154.049698 23823.099609 162.018295 40164.46875 170.117737 32572.460938 180.028976 170253.34375 181.109436 18560.720703 204.168839 22928.929688 240.100159 23590.919922 242.117081 48438.78125 268.096527 2089945.625 286.107025 6155794.0 299.590424 24760.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016291974 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,4-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c(C)c1 INCHI=InChI=1S/C16H15NO4/c1-9-3-5-12(10(2)7-9)15(19)17-11-4-6-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=CEQZWNHKSMGPBH-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291974 SCANS=10396 63.59325 63916.078125 66.075363 69773.296875 71.52581 66132.710938 77.039284 178118.859375 78.677261 59961.148438 79.054871 801599.75 87.441254 57557.460938 92.547371 230446.328125 92.553978 254013.109375 92.797447 70960.40625 95.049561 212172.015625 103.054489 703007.8125 105.045158 97321.0625 105.070183 4150916.0 107.085793 1775253.875 123.071274 142873.953125 123.080528 6163457.5 133.043655 607697.75 133.048538 404447.875 133.064758 90933752.0 133.074203 2970187.25 133.082535 214867.703125 133.085876 473669.46875 133.097107 107220.40625 134.023849 215531.53125 136.039276 256329.5625 151.020767 106177.15625 152.021561 115339.5625 152.034073 3925006.25 154.050415 102084.140625 155.703583 74699.289062 160.733078 68030.039062 162.018402 144607.90625 180.028732 571899.25 240.101532 313499.71875 242.117126 407983.0 268.096436 16435693.0 286.041748 158128.09375 286.106934 27958248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291976 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,4-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c(C)c1 INCHI=InChI=1S/C16H15NO4/c1-9-3-5-12(10(2)7-9)15(19)17-11-4-6-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=CEQZWNHKSMGPBH-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291976 SCANS=10397 51.024368 32893.941406 53.039551 74752.476562 54.094299 33640.351562 60.473389 37073.960938 63.023769 39820.671875 64.053627 32081.740234 65.039482 69033.4375 67.023071 35036.148438 74.39666 31295.589844 75.523048 31257.0 77.039299 108271.273438 79.054749 351075.90625 80.050087 719576.125 82.540024 41271.378906 86.760963 36717.308594 92.050049 167261.609375 92.551392 203434.28125 95.049606 159542.515625 103.05471 276732.65625 105.047058 60053.441406 105.055588 210470.6875 105.070251 32068534.0 105.08165 163596.4375 105.084938 220481.71875 107.085838 449736.5 108.044693 4802331.0 109.028397 38811.878906 110.060303 704887.6875 115.925217 38906.769531 123.080452 551909.875 126.055023 78799.023438 133.064804 14919306.0 133.073166 310366.34375 136.01767 160169.09375 136.022064 132949.671875 136.039246 22520916.0 136.06076 172696.6875 137.023392 64234.75 152.034164 844877.4375 154.049774 3844245.75 162.018616 206846.375 167.085571 114739.796875 169.772934 35740.699219 170.118179 37967.070312 180.029251 164992.4375 181.087982 43813.421875 184.111435 38269.601562 194.0961 132866.9375 195.080383 234243.421875 197.083588 179749.390625 200.06926 39597.75 203.090683 33503.570312 212.106537 236290.5625 214.470291 39631.519531 240.10202 77545.578125 242.117325 301469.71875 250.087341 40093.710938 268.096527 16396446.0 286.041779 120522.453125 286.107056 20080136.0 286.173492 148975.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016291978 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,4-dimethyl-benzoic-acid (known isomers: 7; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c(C)c1 INCHI=InChI=1S/C16H15NO4/c1-9-3-5-12(10(2)7-9)15(19)17-11-4-6-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=CEQZWNHKSMGPBH-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291978 SCANS=10398 54.220669 4237.75 61.579941 4371.359863 79.054901 32865.308594 79.296173 4993.200195 84.081596 4353.709961 86.097069 9358.650391 91.289917 4803.709961 92.550636 16458.460938 95.049797 12061.169922 103.054413 18043.609375 105.070213 342588.53125 107.049347 6599.47998 107.598824 4412.080078 123.080528 100345.179688 123.088699 8103.089844 129.10231 100108.960938 133.064774 1981580.625 133.074371 59469.070312 133.082489 5031.25 133.085434 10211.990234 134.068954 5504.410156 135.044037 144791.171875 135.054245 5477.77002 153.01564 5999.200195 155.829285 4561.259766 158.021118 854546.125 168.274506 4716.379883 173.057205 11639.709961 176.031311 21467.550781 180.101425 22949.330078 192.10173 170494.375 237.159088 83489.59375 237.181946 9714.540039 253.166687 4674.359863 290.078613 8740.719727 308.089172 122386.539062 308.195007 10993.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016291980 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,6-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C)c1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C16H15NO4/c1-9-4-3-5-10(2)14(9)15(19)17-11-6-7-13(18)12(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=DJUIRESLVUGWCK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291980 SCANS=10399 52.26165 15061.950195 53.039558 16046.790039 56.856281 13935.820312 57.367008 16807.689453 60.651569 19304.660156 73.630363 21687.619141 77.039574 53625.859375 79.054817 246357.234375 80.050201 20597.630859 85.006798 22276.210938 91.054764 41126.75 92.547867 63906.5 95.049683 93616.140625 103.054764 222938.1875 105.045349 28015.75 105.070213 3537114.5 107.085869 529497.125 108.044647 68737.351562 118.041344 25111.099609 120.057182 44000.898438 123.080544 1149711.25 123.089867 30221.210938 129.102158 36322.519531 133.025528 34200.851562 133.043716 178319.59375 133.048508 150096.140625 133.064804 30229742.0 133.073242 690612.0 133.082703 66218.367188 133.086151 203272.546875 134.024017 41508.738281 136.039017 270779.5625 152.034164 740290.9375 154.049698 23823.099609 162.018295 40164.46875 170.117737 32572.460938 180.028976 170253.34375 181.109436 18560.720703 204.168839 22928.929688 240.100159 23590.919922 242.117081 48438.78125 268.096527 2089945.625 286.107025 6155794.0 299.590424 24760.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016291982 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,6-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C)c1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C16H15NO4/c1-9-4-3-5-10(2)14(9)15(19)17-11-6-7-13(18)12(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=DJUIRESLVUGWCK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291982 SCANS=10400 63.59325 63916.078125 66.075363 69773.296875 71.52581 66132.710938 77.039284 178118.859375 78.677261 59961.148438 79.054871 801599.75 87.441254 57557.460938 92.547371 230446.328125 92.553978 254013.109375 92.797447 70960.40625 95.049561 212172.015625 103.054489 703007.8125 105.045158 97321.0625 105.070183 4150916.0 107.085793 1775253.875 123.071274 142873.953125 123.080528 6163457.5 133.043655 607697.75 133.048538 404447.875 133.064758 90933752.0 133.074203 2970187.25 133.082535 214867.703125 133.085876 473669.46875 133.097107 107220.40625 134.023849 215531.53125 136.039276 256329.5625 151.020767 106177.15625 152.021561 115339.5625 152.034073 3925006.25 154.050415 102084.140625 155.703583 74699.289062 160.733078 68030.039062 162.018402 144607.90625 180.028732 571899.25 240.101532 313499.71875 242.117126 407983.0 268.096436 16435693.0 286.041748 158128.09375 286.106934 27958248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016291984 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,6-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C)c1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C16H15NO4/c1-9-4-3-5-10(2)14(9)15(19)17-11-6-7-13(18)12(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=DJUIRESLVUGWCK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291984 SCANS=10401 51.024368 32893.941406 53.039551 74752.476562 54.094299 33640.351562 60.473389 37073.960938 63.023769 39820.671875 64.053627 32081.740234 65.039482 69033.4375 67.023071 35036.148438 74.39666 31295.589844 75.523048 31257.0 77.039299 108271.273438 79.054749 351075.90625 80.050087 719576.125 82.540024 41271.378906 86.760963 36717.308594 92.050049 167261.609375 92.551392 203434.28125 95.049606 159542.515625 103.05471 276732.65625 105.047058 60053.441406 105.055588 210470.6875 105.070251 32068534.0 105.08165 163596.4375 105.084938 220481.71875 107.085838 449736.5 108.044693 4802331.0 109.028397 38811.878906 110.060303 704887.6875 115.925217 38906.769531 123.080452 551909.875 126.055023 78799.023438 133.064804 14919306.0 133.073166 310366.34375 136.01767 160169.09375 136.022064 132949.671875 136.039246 22520916.0 136.06076 172696.6875 137.023392 64234.75 152.034164 844877.4375 154.049774 3844245.75 162.018616 206846.375 167.085571 114739.796875 169.772934 35740.699219 170.118179 37967.070312 180.029251 164992.4375 181.087982 43813.421875 184.111435 38269.601562 194.0961 132866.9375 195.080383 234243.421875 197.083588 179749.390625 200.06926 39597.75 203.090683 33503.570312 212.106537 236290.5625 214.470291 39631.519531 240.10202 77545.578125 242.117325 301469.71875 250.087341 40093.710938 268.096527 16396446.0 286.041779 120522.453125 286.107056 20080136.0 286.173492 148975.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016291986 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,6-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C)c1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C16H15NO4/c1-9-4-3-5-10(2)14(9)15(19)17-11-6-7-13(18)12(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=DJUIRESLVUGWCK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291986 SCANS=10402 54.220669 4237.75 61.579941 4371.359863 79.054901 32865.308594 79.296173 4993.200195 84.081596 4353.709961 86.097069 9358.650391 91.289917 4803.709961 92.550636 16458.460938 95.049797 12061.169922 103.054413 18043.609375 105.070213 342588.53125 107.049347 6599.47998 107.598824 4412.080078 123.080528 100345.179688 123.088699 8103.089844 129.10231 100108.960938 133.064774 1981580.625 133.074371 59469.070312 133.082489 5031.25 133.085434 10211.990234 134.068954 5504.410156 135.044037 144791.171875 135.054245 5477.77002 153.01564 5999.200195 155.829285 4561.259766 158.021118 854546.125 168.274506 4716.379883 173.057205 11639.709961 176.031311 21467.550781 180.101425 22949.330078 192.10173 170494.375 237.159088 83489.59375 237.181946 9714.540039 253.166687 4674.359863 290.078613 8740.719727 308.089172 122386.539062 308.195007 10993.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016291988 PEPMASS=383.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-iodobenzoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)c2ccccc2I)ccc1O INCHI=InChI=1S/C14H10INO4/c15-11-4-2-1-3-9(11)13(18)16-8-5-6-12(17)10(7-8)14(19)20/h1-7,17H,(H,16,18)(H,19,20) INCHIAUX=IDWHDOKGXHASGE-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291988 SCANS=10403 54.397629 2348.97998 57.731441 8304.219727 57.733929 2563.909912 58.066059 12971.30957 60.498779 2003.359985 72.34285 2196.350098 76.031273 21922.519531 80.569763 2149.0 81.033958 7441.649902 84.081421 12539.740234 86.096992 25277.25 92.026154 5725.620117 92.551949 16665.779297 94.041779 432608.09375 94.048111 6536.680176 95.049698 5087.879883 102.09166 10665.820312 103.095039 4645.220215 104.02578 13060.490234 105.033829 47236.851562 108.04454 4079.73999 112.112358 7315.430176 113.107971 5519.490234 125.015213 64955.839844 128.10675 4544.299805 129.102234 171249.40625 136.0392 7603.029785 137.022873 5903.330078 141.010498 6878.060059 143.025833 14904.69043 152.033844 26725.050781 153.009979 1048710.0 154.064316 4668.819824 155.072662 4686.189941 156.14917 19659.669922 162.018478 3574.879883 163.48674 2984.189941 168.964218 4558.52002 169.097061 11741.889648 171.067642 6263.439941 174.159195 4357.600098 180.029297 3792.459961 182.060272 8323.480469 183.067413 31293.699219 192.115646 6346.819824 193.118713 8093.259766 202.934387 17898.089844 210.054657 5433.109863 211.01683 5154.97998 211.0625 29098.060547 213.985794 3593.919922 220.945816 52406.871094 222.055496 3040.659912 222.690536 2735.01001 230.840683 4053.23999 230.881668 28793.279297 230.892593 18675.289062 230.929733 3981850.0 230.96817 14455.570312 230.977997 24308.619141 230.991806 9204.320312 231.046417 3669.51001 238.049683 5448.830078 256.032745 2913.820068 257.040253 3565.639893 257.068115 30716.689453 268.07312 214611.3125 309.973694 5337.919922 313.130768 350561.0 337.966797 14417.44043 339.983063 30256.699219 365.961548 476818.65625 366.080109 4127.180176 383.972015 782176.5625 384.073822 6871.410156 384.164917 22582.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016291990 PEPMASS=306.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_5-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(Cl)cc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-2-3-9(16)6-11(8)14(19)17-10-4-5-13(18)12(7-10)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=GIIRIFQXACPSQA-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291990 SCANS=10404 56.014118 1999.119995 58.065941 10639.129883 63.023762 2178.899902 64.89579 1623.819946 65.039192 2408.110107 72.045242 2902.320068 79.054733 3442.459961 80.050049 33439.070312 84.081291 12746.719727 86.097054 29601.929688 89.039047 10392.219727 90.047318 2327.899902 92.549973 3883.030029 99.000008 4273.910156 103.054642 2182.600098 105.070221 44594.21875 107.049133 2858.449951 107.086098 4753.839844 108.044724 151348.328125 108.055527 2628.080078 110.060272 2113.580078 123.043968 4243.589844 123.080681 15529.269531 125.015373 309762.0 125.059982 10843.019531 126.054993 7920.870117 127.011833 3323.850098 129.10228 336953.25 129.122635 2666.429932 132.080795 9166.709961 133.064804 541009.625 133.073547 12200.5 134.023346 2719.649902 134.096695 3604.850098 135.045151 4475.120117 135.055389 5637.75 135.517685 2028.400024 136.039337 71855.101562 136.049713 4549.879883 141.010162 37375.039062 143.025894 39925.320312 152.034195 66132.632812 152.043365 1788.939941 152.984055 14729.259766 152.990143 10443.259766 153.010086 2258976.0 153.020416 86446.382812 153.03093 12239.080078 153.035736 18444.25 153.064178 2763.659912 154.00647 2072.959961 154.049744 467061.625 155.006729 12195.290039 156.149551 13344.219727 158.012589 4376.689941 160.112015 13734.75 162.018478 2456.560059 172.015823 253776.984375 178.087128 10722.969727 178.122498 84054.8125 178.138123 4652.209961 180.028687 12273.900391 190.08754 3326.840088 190.122513 546894.875 196.601807 2180.439941 196.644943 1910.380005 211.574371 1976.670044 235.180237 243043.46875 238.707962 2254.850098 260.046478 9527.259766 261.159088 17475.339844 262.063293 15550.259766 288.04187 274849.84375 306.052368 473730.9375 306.184662 4002.949951 306.217133 48793.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016291992 PEPMASS=306.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_5-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(Cl)cc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-2-3-9(16)6-11(8)14(19)17-10-4-5-13(18)12(7-10)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=GIIRIFQXACPSQA-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291992 SCANS=10405 53.96991 1392.319946 58.06596 7751.290039 58.574959 1745.089966 59.389149 1490.77002 60.62709 1504.650024 66.348358 1651.0 72.045128 2600.219971 75.807968 1805.300049 76.946983 1631.76001 80.050072 7220.959961 84.081253 9348.570312 86.096992 23670.199219 89.038887 9563.080078 90.047234 2228.340088 92.549141 3255.669922 99.000099 5107.859863 105.070251 30485.119141 106.028122 2438.629883 107.085777 6095.359863 108.044548 28451.419922 123.044907 2424.25 123.080299 12777.389648 125.015343 259569.078125 125.022346 5135.259766 125.107727 1751.420044 127.031326 2377.73999 129.102234 247120.25 132.080566 5513.680176 133.064743 391735.4375 133.073242 8469.410156 134.02327 2599.320068 134.09668 2325.540039 136.0392 20484.960938 137.023926 2020.859985 138.954605 1733.680054 141.010193 27817.699219 143.025772 47735.179688 143.036865 2666.699951 152.034119 51058.878906 152.9841 17024.960938 152.989975 11889.709961 153.01004 2471573.25 153.030777 10920.730469 153.035934 16208.740234 153.050339 2372.080078 154.039261 1489.579956 154.049637 96029.453125 156.149429 8342.490234 158.013107 3968.620117 160.112106 7267.459961 162.019135 3304.340088 172.014648 2004.319946 177.053665 2535.649902 178.085815 7419.0 178.122391 68573.796875 180.029221 9859.320312 181.586807 1848.439941 190.122452 383601.21875 201.535812 1986.27002 232.052521 2609.419922 235.155472 4261.450195 235.180206 170559.609375 235.204987 3740.070068 260.047089 5658.209961 261.158783 9648.969727 262.063812 16630.019531 288.041656 276040.03125 306.052277 497506.0625 306.216888 33441.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016291995 PEPMASS=306.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_5-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(Cl)cc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-2-3-9(16)6-11(8)14(19)17-10-4-5-13(18)12(7-10)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=GIIRIFQXACPSQA-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291995 SCANS=10406 58.065971 17217.730469 72.045013 4998.919922 75.312881 1687.420044 79.054497 1973.849976 80.050201 10250.530273 84.081383 13818.269531 86.097038 38588.648438 89.039101 23870.869141 90.046883 5074.509766 92.050003 3003.320068 92.550774 4294.279785 98.994476 1902.089966 99.000076 8325.759766 103.054916 3191.790039 105.07019 49907.769531 107.08596 5990.569824 108.044701 66378.757812 110.397888 1889.48999 118.041496 2265.52002 118.292511 2030.959961 123.080467 22317.189453 125.015343 268457.46875 125.034538 2835.590088 125.059822 5400.220215 129.102264 484428.65625 132.080933 10217.780273 133.064758 654542.3125 133.073151 13491.599609 133.085419 4639.819824 134.023865 3083.909912 134.096924 4606.970215 135.044144 6781.310059 135.054199 2265.120117 136.0392 51390.148438 141.010452 10140.040039 143.025665 6062.359863 152.034302 28557.369141 152.045715 3703.459961 152.983978 16972.210938 152.990021 15572.44043 153.010071 2692630.0 153.035675 40129.140625 153.043991 3190.850098 154.031494 3198.830078 154.049698 244139.1875 155.007401 5729.370117 156.149582 17517.130859 160.112076 16782.119141 178.08667 25497.849609 178.122437 141451.078125 180.029617 4780.740234 190.122467 660013.5625 212.522842 2293.219971 232.052109 2142.290039 235.180222 308837.15625 260.046448 6563.540039 261.159149 21297.820312 262.063202 18193.5 288.041779 255646.09375 306.052277 407727.0 306.216949 59107.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016291997 PEPMASS=339.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_indole-3-butyric-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCc1c[nH]c2ccccc12)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C19H18N2O4/c22-17-9-8-13(10-15(17)19(24)25)21-18(23)7-3-4-12-11-20-16-6-2-1-5-14(12)16/h1-2,5-6,8-11,20,22H,3-4,7H2,(H,21,23)(H,24,25) INCHIAUX=RZYQEHNGPQJTAT-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291997 SCANS=10407 51.024509 8859.799805 55.016102 9860.019531 55.0187 157202.40625 55.021229 10939.179688 56.53223 6959.120117 62.26569 6031.129883 63.024059 7143.450195 69.034218 64192.480469 74.155609 8497.049805 77.039513 16137.709961 79.80687 7057.209961 80.050331 17559.539062 89.039307 13184.080078 92.550217 33701.800781 93.057877 17546.980469 103.054672 14876.429688 106.029167 11925.299805 108.044609 58454.011719 115.054008 47679.558594 116.050102 17590.869141 117.05751 380223.46875 117.069878 124661.179688 118.065163 120417.453125 120.044434 10143.05957 129.056717 10240.919922 129.07016 7967.080078 129.102081 15951.580078 130.044952 28201.830078 130.065109 4310515.0 130.085083 22420.789062 130.090881 14262.339844 131.048691 8446.290039 131.073456 52754.011719 131.085388 28495.759766 132.044083 40022.261719 132.08078 172019.765625 134.023163 62374.289062 134.059067 11091.480469 136.030838 8522.769531 136.03923 355995.625 141.069901 50239.28125 142.064926 12200.469727 143.063751 7347.259766 143.072891 461009.53125 144.044159 41504.75 144.05719 27721.050781 144.080673 3789141.75 144.111115 13107.419922 145.054108 8450.040039 145.064423 28106.570312 146.060303 24206.429688 148.075851 33385.949219 152.033905 164128.21875 154.049789 232543.140625 155.060532 24670.839844 156.080215 53607.039062 157.08905 23697.529297 158.059982 23660.220703 158.096283 1988446.75 160.075348 21084.400391 162.018951 9625.44043 162.054184 17777.589844 164.069504 9078.849609 165.053925 25452.980469 166.057159 23342.279297 167.060486 11176.990234 167.072876 502301.4375 168.051453 26774.25 168.080612 3758843.25 172.039444 88301.359375 175.952118 14661.620117 176.070251 91067.890625 178.049591 11282.290039 184.07608 41550.109375 186.026947 27405.330078 186.056412 178822.46875 186.064346 139059.84375 186.091217 26483806.0 186.118729 138426.109375 186.126144 153340.453125 186.136093 64273.96875 186.165924 17898.529297 190.032196 19104.830078 190.049591 441992.96875 204.065292 642078.625 208.060074 253297.546875 212.070206 33219.058594 222.053024 19273.310547 222.075775 724939.1875 222.111542 18437.259766 223.116577 22141.150391 247.126053 12041.530273 268.174744 16134.019531 275.117401 9776.799805 303.1138 53167.960938 320.969238 14696.110352 321.122437 155826.921875 339.134308 51605.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016291999 PEPMASS=252.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,3-dimethylbutyric-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C(C)C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H17NO4/c1-7(2)8(3)12(16)14-9-4-5-11(15)10(6-9)13(17)18/h4-8,15H,1-3H3,(H,14,16)(H,17,18) INCHIAUX=ILRHSEZZWRAJHF-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016291999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016291999 SCANS=10408 53.630489 11560.009766 58.527142 12245.30957 61.27557 11292.139648 63.029888 20376.5 71.086304 4690218.5 75.795303 12965.669922 80.050217 62795.011719 83.618477 13338.120117 92.050171 50543.359375 92.547089 37552.960938 92.553497 59509.601562 92.975777 14554.360352 93.544357 13102.69043 95.037239 26021.339844 99.080887 615158.0625 99.087631 13834.610352 108.044708 441480.96875 108.052071 24076.480469 109.646156 13252.599609 110.060333 332972.28125 110.067543 24749.080078 115.405273 16080.200195 126.055023 29718.109375 136.017532 21069.359375 136.039261 3011383.0 137.023926 23350.429688 140.33313 12448.160156 154.031204 18194.699219 154.049774 950421.4375 163.062973 22157.0 178.121384 20186.369141 192.544327 16768.410156 206.117447 81831.320312 208.133102 233982.34375 226.546997 14973.530273 234.112274 5742444.5 240.493362 14709.349609 243.185867 14474.339844 251.984818 23152.980469 252.067917 72755.773438 252.122757 10547934.0 252.164917 62701.589844 252.177185 63351.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016292001 PEPMASS=260.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-pyrazinecarboxylic-acid (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1cnccn1 INCHI=InChI=1S/C12H9N3O4/c16-10-2-1-7(5-8(10)12(18)19)15-11(17)9-6-13-3-4-14-9/h1-6,16H,(H,15,17)(H,18,19) INCHIAUX=ZQVCRYHFBPZLEY-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292001 SCANS=10409 54.03503 8151.689941 58.95713 6911.660156 60.513359 21647.269531 65.015999 12704.299805 66.884361 6650.330078 67.995583 7324.02002 79.029999 14900.650391 79.042511 14349.769531 80.033028 16867.099609 80.037537 502694.1875 81.034187 17135.730469 81.045372 90355.5 88.082718 8042.040039 92.546043 12525.429688 92.552452 39445.570312 97.040359 13639.44043 103.055183 31235.599609 104.050201 26304.849609 105.045898 8757.330078 106.029556 22975.140625 106.040604 10745.900391 107.013817 8915.299805 107.024292 175244.5 107.037216 32066.550781 107.048347 19159.789062 108.021057 10439.389648 108.032173 338173.84375 108.04377 8826.80957 109.029053 22687.689453 109.04007 9643.230469 112.027046 247340.921875 115.054993 33489.019531 116.05014 36181.769531 125.047592 13952.679688 130.065216 98621.171875 131.049744 31731.740234 131.060318 193736.296875 131.069519 14756.419922 132.044937 34569.070312 134.024017 37171.140625 134.047852 11361.070312 134.060532 15627.660156 135.031616 76226.671875 136.039734 11104.830078 137.023575 17577.740234 140.049927 11447.480469 141.0448 10922.839844 141.05719 18483.210938 142.053665 12454.900391 142.065506 33177.390625 143.060287 180952.8125 143.071167 10270.959961 144.044876 12543.530273 144.055679 13869.080078 144.068863 8766.839844 145.039948 33049.328125 146.024246 13714.730469 146.071442 10339.530273 149.197128 8430.139648 152.034515 29451.580078 153.042007 419627.09375 153.05484 13773.299805 155.059784 50510.289062 156.055801 23513.169922 157.052231 16961.429688 157.063797 33363.351562 158.060043 99671.929688 158.071701 210264.78125 159.055099 283805.6875 160.039551 47427.5 160.050751 11692.120117 168.043671 19885.970703 168.056564 24309.179688 169.039246 55521.960938 169.062866 11945.5 170.04863 10642.200195 170.071075 293626.4375 171.055161 110939.710938 172.039352 23052.490234 172.063293 15484.94043 174.066833 22634.710938 180.055466 9072.700195 181.039993 25452.910156 185.058456 89174.023438 186.066666 1661276.625 187.050079 180234.765625 187.065063 11704.280273 188.046066 35945.640625 196.051025 13561.830078 197.034698 44965.089844 197.056885 8327.549805 198.046555 13104.849609 198.050583 10028.030273 198.066025 802339.0625 199.049957 51693.839844 200.043533 16569.029297 200.059708 17775.619141 214.045471 42949.261719 214.060837 2222930.0 214.10376 23520.080078 215.04483 220626.1875 215.106415 16554.240234 232.071396 146757.078125 241.989517 23718.830078 242.004456 69443.023438 242.014694 55233.089844 242.055679 9867125.0 242.096603 60384.371094 242.10701 74204.640625 242.121552 21258.589844 242.135696 12349.650391 260.009613 28241.890625 260.066284 5147426.0 260.110016 33894.25 260.123901 34357.628906 260.168488 11256.219727 263.094482 8457.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016292003 PEPMASS=380.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_flurbiprofen (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C22H18FNO4/c1-13(21(26)24-16-8-10-20(25)18(12-16)22(27)28)15-7-9-17(19(23)11-15)14-5-3-2-4-6-14/h2-13,25H,1H3,(H,24,26)(H,27,28) INCHIAUX=OAWMWRHKEJIBML-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:3126 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292003 SCANS=10410 57.777981 12322.480469 72.361053 13216.620117 77.039673 37522.859375 80.049973 134015.78125 89.760818 14774.110352 92.050011 35634.699219 92.550339 67474.203125 103.054359 59599.148438 108.044662 626657.75 110.060318 155470.59375 121.044792 106573.203125 130.065445 108614.453125 134.059708 37385.691406 136.039215 2559125.0 144.080551 84454.953125 152.061432 17100.580078 153.069489 44381.871094 154.049713 455149.625 157.797531 18180.960938 158.096588 34351.300781 159.060379 62051.75 162.018158 70030.039062 162.054626 42902.320312 164.07045 32238.050781 165.069656 35467.070312 166.077118 49834.230469 168.080399 74039.90625 171.059891 98630.851562 174.066513 22340.589844 177.069855 225206.0625 178.077515 1692386.0 179.085327 3649464.25 180.065414 39452.589844 183.043976 28604.830078 183.060287 630696.75 184.051086 34040.261719 184.068146 1494508.375 186.091171 528615.125 186.108002 26104.789062 195.080978 19915.75 196.068542 23178.269531 197.076324 740533.75 197.095673 115365.742188 198.084076 36247.820312 199.043106 33978.730469 199.05336 127068.21875 199.091614 16570835.0 199.141388 47504.898438 207.09259 19414.089844 208.060776 39352.191406 225.069244 19524.150391 232.391525 17194.289062 268.114746 18419.800781 286.122162 19762.0 288.116394 19549.410156 304.086731 16312.900391 306.129425 36567.089844 336.137817 103327.921875 352.141479 16059.44043 362.118011 3084581.0 380.128754 4109321.5 END IONS BEGIN IONS TITLE=CCMSLIB00016292005 PEPMASS=330.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_O-acetyl-mandelic-acid (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(C(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1 INCHI=InChI=1S/C17H15NO6/c1-10(19)24-15(11-5-3-2-4-6-11)16(21)18-12-7-8-14(20)13(9-12)17(22)23/h2-9,15,20H,1H3,(H,18,21)(H,22,23) INCHIAUX=HDXNDKMIZVEOIC-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292005 SCANS=10411 54.53154 34510.339844 63.024059 118373.726562 66.686111 44978.761719 67.195007 36370.011719 78.047432 54326.128906 89.039093 1358196.0 91.054764 98946.679688 92.551369 135753.8125 103.054459 74707.109375 105.349487 41374.199219 106.041672 153939.046875 108.044617 55188.398438 108.205757 45723.429688 110.060318 71922.796875 116.474121 41741.648438 116.733147 37870.160156 117.033707 7174502.0 119.049271 150441.890625 120.020363 53933.089844 121.064774 93204.476562 124.051697 41079.210938 134.035889 532376.1875 135.043976 581508.5 136.039185 341270.3125 136.051834 155706.734375 137.058945 58772.808594 145.004639 154155.5 145.028351 26721572.0 145.047226 161899.140625 145.051895 168961.375 145.058884 80524.507812 147.044296 65259.378906 149.047272 82329.3125 149.059708 3327511.0 149.072174 78858.289062 150.018951 214905.875 150.029739 42798.351562 151.075394 220761.21875 152.034058 181626.421875 153.393356 43340.800781 154.049744 155151.0625 162.018051 50273.628906 162.030838 170398.71875 163.03862 462884.3125 175.038971 51131.558594 177.021927 366006.28125 177.029587 233887.640625 177.054489 56335584.0 177.086502 360083.875 177.104721 73528.25 177.123444 65386.441406 180.028748 62993.960938 269.080505 105851.992188 275.695831 50879.699219 285.049896 72337.210938 288.085083 65372.761719 312.086212 2113809.5 312.117279 38679.03125 330.096741 7992263.0 330.126801 146391.875 END IONS BEGIN IONS TITLE=CCMSLIB00016292007 PEPMASS=330.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_O-acetyl-mandelic-acid (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(C(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1 INCHI=InChI=1S/C17H15NO6/c1-10(19)24-15(11-5-3-2-4-6-11)16(21)18-12-7-8-14(20)13(9-12)17(22)23/h2-9,15,20H,1H3,(H,18,21)(H,22,23) INCHIAUX=HDXNDKMIZVEOIC-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292007 SCANS=10412 56.916481 3863.51001 56.96727 3663.280029 63.015049 11729.339844 63.023979 7254.549805 65.03936 5960.529785 68.014137 4943.799805 74.674431 4096.790039 75.024033 5120.149902 77.039673 4916.549805 78.034554 15392.450195 80.013847 12279.639648 82.947708 4669.830078 89.03907 7676.089844 90.034393 10915.620117 92.299156 3947.060059 92.549858 28282.550781 95.049553 11170.290039 102.034447 4154.330078 103.054527 5316.580078 104.04998 22041.869141 106.028839 10816.070312 107.049263 24231.990234 108.044731 11040.419922 111.044441 8774.80957 115.05439 20064.0 117.03376 52606.191406 118.027908 5004.410156 118.041367 17418.240234 120.044502 91381.679688 121.02861 4843.649902 121.040039 4233.279785 129.069748 9360.660156 129.101898 11434.349609 130.028717 19345.929688 130.10463 5298.609863 132.044449 21146.169922 134.035065 5240.459961 135.043488 9551.110352 136.039642 30619.75 139.053848 6691.129883 140.049362 5853.390137 141.06163 2452.120117 141.069717 108069.382812 143.245499 4651.049805 145.016632 7067.080078 145.02832 202235.359375 145.065094 8197.519531 146.023544 529810.125 146.032562 7569.709961 148.039139 880186.6875 149.059814 30771.160156 151.053848 7290.359863 152.034134 104549.84375 152.061844 146370.421875 153.059525 12439.209961 153.069687 522939.4375 154.065063 7046.350098 155.048782 6271.910156 156.080719 26126.810547 157.064438 6674.689941 163.039886 4695.310059 163.053543 6592.660156 164.034225 12543.790039 165.05545 10421.200195 165.069733 199592.046875 166.064896 12836.650391 166.077652 9857.219727 167.058334 7530.959961 167.072708 203097.875 168.080597 1340796.125 169.064621 114807.007812 169.078217 8473.160156 174.003006 10794.459961 174.018448 351497.15625 174.034195 5759.100098 177.054474 430734.75 177.077026 5884.859863 178.06514 90627.109375 179.047531 6894.439941 179.060394 6281.509766 179.073502 24363.669922 180.080536 975117.25 180.113052 6248.830078 181.064529 272484.5625 182.060165 17492.980469 183.067459 9736.580078 184.075699 31419.980469 190.06517 35343.808594 192.028915 632760.375 194.060272 13208.69043 195.067703 53130.710938 196.075546 1114523.875 197.060013 43554.488281 198.072739 10555.179688 198.091187 241607.9375 206.059845 64272.550781 207.067322 50806.5 208.075439 904838.875 209.059402 184133.34375 209.079681 7149.209961 211.062881 38681.890625 212.069931 15872.469727 213.102066 5316.620117 214.064728 5408.52002 214.105652 10181.540039 223.063171 8391.830078 224.070312 1199459.25 224.116043 8073.689941 225.056747 9245.719727 226.085938 1224518.0 227.069672 18027.929688 234.054642 38446.730469 236.081497 1423012.125 237.077759 8706.799805 240.064743 9333.169922 242.080734 879353.5 251.962982 6384.75 252.06517 4640185.0 252.119553 29487.050781 259.126556 4679.939941 259.16333 5952.689941 270.075653 1205794.625 294.837402 4586.779785 312.086639 6551.330078 330.096771 57699.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292009 PEPMASS=352.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_O-acetyl-mandelic-acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)OC(C(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1 INCHI=InChI=1S/C17H15NO6/c1-10(19)24-15(11-5-3-2-4-6-11)16(21)18-12-7-8-14(20)13(9-12)17(22)23/h2-9,15,20H,1H3,(H,18,21)(H,22,23) INCHIAUX=HDXNDKMIZVEOIC-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292009 SCANS=10413 52.855759 1546.869995 56.362659 1230.01001 71.433907 1718.089966 84.08075 2003.650024 86.09687 2216.899902 92.547447 2735.110107 92.553596 4437.140137 129.101944 5948.669922 133.064392 2747.459961 136.038895 1983.869995 137.023758 1808.26001 168.964417 1887.390015 239.858688 1491.27002 248.066757 2968.320068 273.637756 1721.819946 274.047089 66302.226562 274.071869 1506.02002 281.760773 1802.449951 292.057617 19890.410156 334.068237 8559.769531 352.077911 81161.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016292011 PEPMASS=326.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-(1H-tetrazol-1-yl)benzoic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(-n2cnnn2)c1 INCHI=InChI=1S/C15H11N5O4/c21-13-5-4-10(7-12(13)15(23)24)17-14(22)9-2-1-3-11(6-9)20-8-16-18-19-20/h1-8,21H,(H,17,22)(H,23,24) INCHIAUX=RCFHKNYDESQENK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292011 SCANS=10414 56.014301 10624.870117 58.06599 101762.773438 58.068901 4553.02002 61.813019 3253.899902 63.023998 10695.610352 63.352409 3261.969971 63.770771 3220.629883 65.03923 3846.159912 70.029449 4122.040039 72.045158 7380.660156 72.081039 3835.320068 78.034576 3701.22998 80.050194 10460.030273 81.034203 28968.449219 84.045029 9746.240234 84.081337 94834.34375 86.097 172783.015625 90.02858 5993.089844 90.034309 157891.28125 92.049957 13265.669922 92.552856 16313.980469 106.029243 16930.929688 108.044594 45778.308594 109.02877 6202.25 117.044922 197597.09375 118.05278 3786.23999 119.060539 261756.453125 123.044853 3565.110107 124.039146 4653.930176 125.015373 61949.589844 127.808853 3941.689941 129.070938 4584.120117 129.082199 22104.070312 129.086227 10681.860352 129.102264 2780997.0 129.12207 18805.380859 130.029037 59350.789062 130.039612 10175.700195 134.02356 10283.830078 135.055222 394233.03125 136.039093 60090.601562 137.023331 14363.19043 143.025421 7564.299805 145.015671 16345.55957 145.039658 2471164.0 145.050339 203794.34375 145.063873 15053.650391 147.055283 8547.509766 152.025696 31757.25 152.034164 162320.25 152.050186 15405.009766 153.01001 1287411.25 153.024857 19556.960938 153.034378 728005.9375 154.065125 8158.069824 155.073318 4814.009766 156.0215 4427.439941 156.149719 21026.5 162.018082 20426.339844 163.049728 62605.96875 169.077301 4060.51001 170.059433 4352.669922 179.060028 16366.040039 180.057251 69496.8125 180.081772 8415.19043 181.076279 6705.149902 182.036484 5575.220215 182.059906 8801.160156 191.056168 15295.519531 196.085968 9031.120117 197.071045 6119.600098 198.049408 5523.609863 198.067627 186673.203125 198.09201 101577.5 206.070953 8198.209961 207.054886 26960.460938 207.072144 5199.950195 210.067596 1360332.5 210.09169 603210.625 210.109604 20182.910156 224.080917 29567.660156 225.06488 6912.339844 233.057785 4090.550049 234.065582 10525.610352 235.050125 5392.850098 252.075912 42896.519531 254.090866 7793.439941 255.124756 576843.9375 255.149887 274767.625 265.059967 23290.050781 269.469727 3880.600098 280.07132 645669.5 280.097992 10897.860352 281.104034 71006.726562 281.129944 17953.380859 283.069794 10184.629883 298.081787 194604.984375 326.160706 163060.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016292014 PEPMASS=236.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_trans-2-methyl-2-butenoic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-3-7(2)11(15)13-8-4-5-10(14)9(6-8)12(16)17/h3-6,14H,1-2H3,(H,13,15)(H,16,17)/b7-3+ INCHIAUX=CJHZGNVZJNDBIZ-XVNBXDOJSA-N PUBMED=5asa_10.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292014 SCANS=10415 53.039539 37237.871094 54.519569 27022.789062 55.016769 22331.439453 55.019032 48151.589844 55.055141 2524704.75 55.057449 29948.400391 57.070801 24176.859375 59.02206 38961.171875 73.065536 49936.890625 74.162003 24050.330078 75.189697 18689.060547 80.050179 81861.78125 82.517273 21922.019531 83.049744 1827405.5 83.054863 29201.580078 92.049988 32185.75 92.549026 36555.679688 92.554138 31610.609375 108.044731 531746.4375 110.060333 232093.03125 134.060196 23575.5 136.039246 4553153.0 137.023209 31438.199219 146.05986 50318.570312 152.034103 252148.921875 154.049744 780169.9375 162.055084 154288.390625 164.070145 179532.359375 174.091965 26788.259766 180.028717 43299.589844 190.032379 56231.390625 190.049667 1156740.75 190.085922 79819.59375 192.101654 461804.0 197.868469 26288.589844 208.060501 416335.84375 218.02507 34905.539062 218.037796 86334.617188 218.080994 12836916.0 218.114975 51163.089844 218.125076 79801.328125 218.17601 27901.990234 236.042343 107734.898438 236.091476 17182870.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292016 PEPMASS=236.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_trans-2-methyl-2-butenoic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-3-7(2)11(15)13-8-4-5-10(14)9(6-8)12(16)17/h3-6,14H,1-2H3,(H,13,15)(H,16,17)/b7-3+ INCHIAUX=CJHZGNVZJNDBIZ-XVNBXDOJSA-N PUBMED=5asa_10.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292016 SCANS=10416 50.785801 11041.639648 53.039551 32609.429688 54.519371 16260.389648 55.051159 18238.019531 55.055111 1392645.5 55.057289 19690.339844 59.022011 13740.169922 60.515049 14838.910156 65.299606 13652.139648 72.3647 13536.25 74.297409 13328.120117 78.659409 12929.959961 83.039467 55208.789062 83.049744 7219506.0 92.550453 32813.789062 95.78447 15485.120117 99.957962 13980.25 108.044571 37791.648438 117.069679 15229.990234 134.023407 16012.219727 136.039139 194234.765625 137.022781 32704.900391 145.065567 20908.939453 147.068314 20135.439453 148.039124 16808.289062 152.034042 315540.65625 154.050018 29352.130859 161.190674 18388.480469 162.018387 25985.279297 162.091034 50166.261719 172.075378 19361.429688 174.091202 16379.55957 175.062683 46000.859375 180.028381 89615.460938 184.52504 13777.94043 190.050598 43422.128906 190.085693 126192.523438 192.101929 210971.515625 202.097198 31448.240234 208.096634 40644.710938 218.037735 34675.328125 218.080917 5586833.0 229.674896 19127.289062 236.042587 46312.539062 236.091415 8073442.5 END IONS BEGIN IONS TITLE=CCMSLIB00016292018 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_trans-2-methyl-2-butenoic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-3-7(2)11(15)13-8-4-5-10(14)9(6-8)12(16)17/h3-6,14H,1-2H3,(H,13,15)(H,16,17)/b7-3+ INCHIAUX=CJHZGNVZJNDBIZ-XVNBXDOJSA-N PUBMED=5asa_10.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292018 SCANS=10417 50.36179 32341.730469 52.898251 28829.199219 53.039429 59881.671875 54.017719 31024.769531 55.05246 71365.867188 55.055111 1213900.0 57.070789 37047.601562 57.155441 34530.210938 59.02195 31032.869141 60.28149 27967.519531 60.528172 27843.109375 63.642071 35871.230469 72.365196 38308.121094 82.620438 34848.949219 83.039467 176627.46875 83.049759 25871668.0 83.057953 124225.953125 83.060059 185424.625 83.219917 40320.960938 91.120537 32845.949219 92.049744 46038.890625 92.548912 60105.171875 92.553673 44606.148438 107.418266 33447.148438 108.044746 231627.4375 110.060249 308048.6875 134.023438 49683.441406 136.03923 1786610.75 148.076431 51880.441406 152.03392 382488.6875 154.049637 1194147.25 162.017838 87955.757812 176.033478 45672.570312 180.028915 115458.773438 190.086166 83309.0625 192.101486 143928.03125 194.08168 83571.960938 218.080963 8054264.5 223.48114 37716.140625 236.091446 14209043.0 256.784332 42431.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016292020 PEPMASS=306.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(Cl)ccc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-6-9(16)2-4-11(8)14(19)17-10-3-5-13(18)12(7-10)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=IPDDAMKKNBFZIE-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292020 SCANS=10418 56.014118 1999.119995 58.065941 10639.129883 63.023762 2178.899902 64.89579 1623.819946 65.039192 2408.110107 72.045242 2902.320068 79.054733 3442.459961 80.050049 33439.070312 84.081291 12746.719727 86.097054 29601.929688 89.039047 10392.219727 90.047318 2327.899902 92.549973 3883.030029 99.000008 4273.910156 103.054642 2182.600098 105.070221 44594.21875 107.049133 2858.449951 107.086098 4753.839844 108.044724 151348.328125 108.055527 2628.080078 110.060272 2113.580078 123.043968 4243.589844 123.080681 15529.269531 125.015373 309762.0 125.059982 10843.019531 126.054993 7920.870117 127.011833 3323.850098 129.10228 336953.25 129.122635 2666.429932 132.080795 9166.709961 133.064804 541009.625 133.073547 12200.5 134.023346 2719.649902 134.096695 3604.850098 135.045151 4475.120117 135.055389 5637.75 135.517685 2028.400024 136.039337 71855.101562 136.049713 4549.879883 141.010162 37375.039062 143.025894 39925.320312 152.034195 66132.632812 152.043365 1788.939941 152.984055 14729.259766 152.990143 10443.259766 153.010086 2258976.0 153.020416 86446.382812 153.03093 12239.080078 153.035736 18444.25 153.064178 2763.659912 154.00647 2072.959961 154.049744 467061.625 155.006729 12195.290039 156.149551 13344.219727 158.012589 4376.689941 160.112015 13734.75 162.018478 2456.560059 172.015823 253776.984375 178.087128 10722.969727 178.122498 84054.8125 178.138123 4652.209961 180.028687 12273.900391 190.08754 3326.840088 190.122513 546894.875 196.601807 2180.439941 196.644943 1910.380005 211.574371 1976.670044 235.180237 243043.46875 238.707962 2254.850098 260.046478 9527.259766 261.159088 17475.339844 262.063293 15550.259766 288.04187 274849.84375 306.052368 473730.9375 306.184662 4002.949951 306.217133 48793.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016292022 PEPMASS=306.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(Cl)ccc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-6-9(16)2-4-11(8)14(19)17-10-3-5-13(18)12(7-10)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=IPDDAMKKNBFZIE-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292022 SCANS=10419 53.96991 1392.319946 58.06596 7751.290039 58.574959 1745.089966 59.389149 1490.77002 60.62709 1504.650024 66.348358 1651.0 72.045128 2600.219971 75.807968 1805.300049 76.946983 1631.76001 80.050072 7220.959961 84.081253 9348.570312 86.096992 23670.199219 89.038887 9563.080078 90.047234 2228.340088 92.549141 3255.669922 99.000099 5107.859863 105.070251 30485.119141 106.028122 2438.629883 107.085777 6095.359863 108.044548 28451.419922 123.044907 2424.25 123.080299 12777.389648 125.015343 259569.078125 125.022346 5135.259766 125.107727 1751.420044 127.031326 2377.73999 129.102234 247120.25 132.080566 5513.680176 133.064743 391735.4375 133.073242 8469.410156 134.02327 2599.320068 134.09668 2325.540039 136.0392 20484.960938 137.023926 2020.859985 138.954605 1733.680054 141.010193 27817.699219 143.025772 47735.179688 143.036865 2666.699951 152.034119 51058.878906 152.9841 17024.960938 152.989975 11889.709961 153.01004 2471573.25 153.030777 10920.730469 153.035934 16208.740234 153.050339 2372.080078 154.039261 1489.579956 154.049637 96029.453125 156.149429 8342.490234 158.013107 3968.620117 160.112106 7267.459961 162.019135 3304.340088 172.014648 2004.319946 177.053665 2535.649902 178.085815 7419.0 178.122391 68573.796875 180.029221 9859.320312 181.586807 1848.439941 190.122452 383601.21875 201.535812 1986.27002 232.052521 2609.419922 235.155472 4261.450195 235.180206 170559.609375 235.204987 3740.070068 260.047089 5658.209961 261.158783 9648.969727 262.063812 16630.019531 288.041656 276040.03125 306.052277 497506.0625 306.216888 33441.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016292024 PEPMASS=306.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(Cl)ccc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-6-9(16)2-4-11(8)14(19)17-10-3-5-13(18)12(7-10)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=IPDDAMKKNBFZIE-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292024 SCANS=10420 58.065971 17217.730469 72.045013 4998.919922 75.312881 1687.420044 79.054497 1973.849976 80.050201 10250.530273 84.081383 13818.269531 86.097038 38588.648438 89.039101 23870.869141 90.046883 5074.509766 92.050003 3003.320068 92.550774 4294.279785 98.994476 1902.089966 99.000076 8325.759766 103.054916 3191.790039 105.07019 49907.769531 107.08596 5990.569824 108.044701 66378.757812 110.397888 1889.48999 118.041496 2265.52002 118.292511 2030.959961 123.080467 22317.189453 125.015343 268457.46875 125.034538 2835.590088 125.059822 5400.220215 129.102264 484428.65625 132.080933 10217.780273 133.064758 654542.3125 133.073151 13491.599609 133.085419 4639.819824 134.023865 3083.909912 134.096924 4606.970215 135.044144 6781.310059 135.054199 2265.120117 136.0392 51390.148438 141.010452 10140.040039 143.025665 6062.359863 152.034302 28557.369141 152.045715 3703.459961 152.983978 16972.210938 152.990021 15572.44043 153.010071 2692630.0 153.035675 40129.140625 153.043991 3190.850098 154.031494 3198.830078 154.049698 244139.1875 155.007401 5729.370117 156.149582 17517.130859 160.112076 16782.119141 178.08667 25497.849609 178.122437 141451.078125 180.029617 4780.740234 190.122467 660013.5625 212.522842 2293.219971 232.052109 2142.290039 235.180222 308837.15625 260.046448 6563.540039 261.159149 21297.820312 262.063202 18193.5 288.041779 255646.09375 306.052277 407727.0 306.216949 59107.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016292026 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(C)cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-9-5-10(2)7-11(6-9)15(19)17-12-3-4-14(18)13(8-12)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=GMROPCQLJBBMPJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292026 SCANS=10421 52.26165 15061.950195 53.039558 16046.790039 56.856281 13935.820312 57.367008 16807.689453 60.651569 19304.660156 73.630363 21687.619141 77.039574 53625.859375 79.054817 246357.234375 80.050201 20597.630859 85.006798 22276.210938 91.054764 41126.75 92.547867 63906.5 95.049683 93616.140625 103.054764 222938.1875 105.045349 28015.75 105.070213 3537114.5 107.085869 529497.125 108.044647 68737.351562 118.041344 25111.099609 120.057182 44000.898438 123.080544 1149711.25 123.089867 30221.210938 129.102158 36322.519531 133.025528 34200.851562 133.043716 178319.59375 133.048508 150096.140625 133.064804 30229742.0 133.073242 690612.0 133.082703 66218.367188 133.086151 203272.546875 134.024017 41508.738281 136.039017 270779.5625 152.034164 740290.9375 154.049698 23823.099609 162.018295 40164.46875 170.117737 32572.460938 180.028976 170253.34375 181.109436 18560.720703 204.168839 22928.929688 240.100159 23590.919922 242.117081 48438.78125 268.096527 2089945.625 286.107025 6155794.0 299.590424 24760.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016292028 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(C)cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-9-5-10(2)7-11(6-9)15(19)17-12-3-4-14(18)13(8-12)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=GMROPCQLJBBMPJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292028 SCANS=10422 63.59325 63916.078125 66.075363 69773.296875 71.52581 66132.710938 77.039284 178118.859375 78.677261 59961.148438 79.054871 801599.75 87.441254 57557.460938 92.547371 230446.328125 92.553978 254013.109375 92.797447 70960.40625 95.049561 212172.015625 103.054489 703007.8125 105.045158 97321.0625 105.070183 4150916.0 107.085793 1775253.875 123.071274 142873.953125 123.080528 6163457.5 133.043655 607697.75 133.048538 404447.875 133.064758 90933752.0 133.074203 2970187.25 133.082535 214867.703125 133.085876 473669.46875 133.097107 107220.40625 134.023849 215531.53125 136.039276 256329.5625 151.020767 106177.15625 152.021561 115339.5625 152.034073 3925006.25 154.050415 102084.140625 155.703583 74699.289062 160.733078 68030.039062 162.018402 144607.90625 180.028732 571899.25 240.101532 313499.71875 242.117126 407983.0 268.096436 16435693.0 286.041748 158128.09375 286.106934 27958248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292030 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(C)cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-9-5-10(2)7-11(6-9)15(19)17-12-3-4-14(18)13(8-12)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=GMROPCQLJBBMPJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292030 SCANS=10423 51.024368 32893.941406 53.039551 74752.476562 54.094299 33640.351562 60.473389 37073.960938 63.023769 39820.671875 64.053627 32081.740234 65.039482 69033.4375 67.023071 35036.148438 74.39666 31295.589844 75.523048 31257.0 77.039299 108271.273438 79.054749 351075.90625 80.050087 719576.125 82.540024 41271.378906 86.760963 36717.308594 92.050049 167261.609375 92.551392 203434.28125 95.049606 159542.515625 103.05471 276732.65625 105.047058 60053.441406 105.055588 210470.6875 105.070251 32068534.0 105.08165 163596.4375 105.084938 220481.71875 107.085838 449736.5 108.044693 4802331.0 109.028397 38811.878906 110.060303 704887.6875 115.925217 38906.769531 123.080452 551909.875 126.055023 78799.023438 133.064804 14919306.0 133.073166 310366.34375 136.01767 160169.09375 136.022064 132949.671875 136.039246 22520916.0 136.06076 172696.6875 137.023392 64234.75 152.034164 844877.4375 154.049774 3844245.75 162.018616 206846.375 167.085571 114739.796875 169.772934 35740.699219 170.118179 37967.070312 180.029251 164992.4375 181.087982 43813.421875 184.111435 38269.601562 194.0961 132866.9375 195.080383 234243.421875 197.083588 179749.390625 200.06926 39597.75 203.090683 33503.570312 212.106537 236290.5625 214.470291 39631.519531 240.10202 77545.578125 242.117325 301469.71875 250.087341 40093.710938 268.096527 16396446.0 286.041779 120522.453125 286.107056 20080136.0 286.173492 148975.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016292032 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cc(C)cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-9-5-10(2)7-11(6-9)15(19)17-12-3-4-14(18)13(8-12)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=GMROPCQLJBBMPJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292032 SCANS=10424 54.220669 4237.75 61.579941 4371.359863 79.054901 32865.308594 79.296173 4993.200195 84.081596 4353.709961 86.097069 9358.650391 91.289917 4803.709961 92.550636 16458.460938 95.049797 12061.169922 103.054413 18043.609375 105.070213 342588.53125 107.049347 6599.47998 107.598824 4412.080078 123.080528 100345.179688 123.088699 8103.089844 129.10231 100108.960938 133.064774 1981580.625 133.074371 59469.070312 133.082489 5031.25 133.085434 10211.990234 134.068954 5504.410156 135.044037 144791.171875 135.054245 5477.77002 153.01564 5999.200195 155.829285 4561.259766 158.021118 854546.125 168.274506 4716.379883 173.057205 11639.709961 176.031311 21467.550781 180.101425 22949.330078 192.10173 170494.375 237.159088 83489.59375 237.181946 9714.540039 253.166687 4674.359863 290.078613 8740.719727 308.089172 122386.539062 308.195007 10993.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016292035 PEPMASS=236.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_cyclobutanecarboxylic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C2CCC2)ccc1O INCHI=InChI=1S/C12H13NO4/c14-10-5-4-8(6-9(10)12(16)17)13-11(15)7-2-1-3-7/h4-7,14H,1-3H2,(H,13,15)(H,16,17) INCHIAUX=GYQUBSISQBKHKU-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292035 SCANS=10425 53.039539 37237.871094 54.519569 27022.789062 55.016769 22331.439453 55.019032 48151.589844 55.055141 2524704.75 55.057449 29948.400391 57.070801 24176.859375 59.02206 38961.171875 73.065536 49936.890625 74.162003 24050.330078 75.189697 18689.060547 80.050179 81861.78125 82.517273 21922.019531 83.049744 1827405.5 83.054863 29201.580078 92.049988 32185.75 92.549026 36555.679688 92.554138 31610.609375 108.044731 531746.4375 110.060333 232093.03125 134.060196 23575.5 136.039246 4553153.0 137.023209 31438.199219 146.05986 50318.570312 152.034103 252148.921875 154.049744 780169.9375 162.055084 154288.390625 164.070145 179532.359375 174.091965 26788.259766 180.028717 43299.589844 190.032379 56231.390625 190.049667 1156740.75 190.085922 79819.59375 192.101654 461804.0 197.868469 26288.589844 208.060501 416335.84375 218.02507 34905.539062 218.037796 86334.617188 218.080994 12836916.0 218.114975 51163.089844 218.125076 79801.328125 218.17601 27901.990234 236.042343 107734.898438 236.091476 17182870.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292037 PEPMASS=236.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_cyclobutanecarboxylic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C2CCC2)ccc1O INCHI=InChI=1S/C12H13NO4/c14-10-5-4-8(6-9(10)12(16)17)13-11(15)7-2-1-3-7/h4-7,14H,1-3H2,(H,13,15)(H,16,17) INCHIAUX=GYQUBSISQBKHKU-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292037 SCANS=10426 50.785801 11041.639648 53.039551 32609.429688 54.519371 16260.389648 55.051159 18238.019531 55.055111 1392645.5 55.057289 19690.339844 59.022011 13740.169922 60.515049 14838.910156 65.299606 13652.139648 72.3647 13536.25 74.297409 13328.120117 78.659409 12929.959961 83.039467 55208.789062 83.049744 7219506.0 92.550453 32813.789062 95.78447 15485.120117 99.957962 13980.25 108.044571 37791.648438 117.069679 15229.990234 134.023407 16012.219727 136.039139 194234.765625 137.022781 32704.900391 145.065567 20908.939453 147.068314 20135.439453 148.039124 16808.289062 152.034042 315540.65625 154.050018 29352.130859 161.190674 18388.480469 162.018387 25985.279297 162.091034 50166.261719 172.075378 19361.429688 174.091202 16379.55957 175.062683 46000.859375 180.028381 89615.460938 184.52504 13777.94043 190.050598 43422.128906 190.085693 126192.523438 192.101929 210971.515625 202.097198 31448.240234 208.096634 40644.710938 218.037735 34675.328125 218.080917 5586833.0 229.674896 19127.289062 236.042587 46312.539062 236.091415 8073442.5 END IONS BEGIN IONS TITLE=CCMSLIB00016292039 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_cyclobutanecarboxylic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C2CCC2)ccc1O INCHI=InChI=1S/C12H13NO4/c14-10-5-4-8(6-9(10)12(16)17)13-11(15)7-2-1-3-7/h4-7,14H,1-3H2,(H,13,15)(H,16,17) INCHIAUX=GYQUBSISQBKHKU-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292039 SCANS=10427 50.36179 32341.730469 52.898251 28829.199219 53.039429 59881.671875 54.017719 31024.769531 55.05246 71365.867188 55.055111 1213900.0 57.070789 37047.601562 57.155441 34530.210938 59.02195 31032.869141 60.28149 27967.519531 60.528172 27843.109375 63.642071 35871.230469 72.365196 38308.121094 82.620438 34848.949219 83.039467 176627.46875 83.049759 25871668.0 83.057953 124225.953125 83.060059 185424.625 83.219917 40320.960938 91.120537 32845.949219 92.049744 46038.890625 92.548912 60105.171875 92.553673 44606.148438 107.418266 33447.148438 108.044746 231627.4375 110.060249 308048.6875 134.023438 49683.441406 136.03923 1786610.75 148.076431 51880.441406 152.03392 382488.6875 154.049637 1194147.25 162.017838 87955.757812 176.033478 45672.570312 180.028915 115458.773438 190.086166 83309.0625 192.101486 143928.03125 194.08168 83571.960938 218.080963 8054264.5 223.48114 37716.140625 236.091446 14209043.0 256.784332 42431.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016292041 PEPMASS=269.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-thiazolidine-carboxylic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C2CSCN2)ccc1O INCHI=InChI=1S/C11H12N2O4S/c14-9-2-1-6(3-7(9)11(16)17)13-10(15)8-4-18-5-12-8/h1-3,8,12,14H,4-5H2,(H,13,15)(H,16,17) INCHIAUX=FZTZHBPVTWZTDU-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292041 SCANS=10428 51.295929 17037.230469 52.673611 17088.210938 54.62714 15709.610352 56.014179 87215.09375 57.017429 31839.830078 58.065971 840313.9375 58.06892 37060.25 58.995819 44819.800781 59.063011 31708.320312 59.069309 255356.46875 62.677929 17142.160156 68.800774 20499.810547 70.707413 15486.099609 72.045113 21208.179688 76.022217 126909.070312 84.045052 80931.070312 84.081329 636398.0 85.048531 29356.019531 85.084648 332384.40625 86.060593 34308.0 86.091614 36769.328125 86.096962 1067810.25 87.094917 39213.539062 87.100304 587964.375 88.022079 2886360.25 92.549599 60902.160156 94.029213 347626.75 95.013206 831412.1875 95.032471 206278.203125 95.086197 20287.480469 96.010353 35832.738281 96.016548 522349.0 96.022552 38633.738281 108.54306 20152.220703 109.331421 20172.480469 120.04451 35951.558594 122.06012 501530.75 123.055367 37653.398438 123.063507 453123.3125 123.240479 20134.029297 124.039307 459333.15625 125.042847 379816.15625 129.076584 51434.949219 129.082367 128345.789062 129.086639 96744.648438 129.102249 17391086.0 129.118393 69927.601562 129.122238 114542.890625 130.105896 13914633.0 130.125809 91797.5 135.918167 21495.359375 136.039062 85189.65625 140.07045 1479735.25 141.07399 1473378.25 148.03952 232026.875 152.060257 20647.070312 152.070435 1671198.25 152.08873 30896.130859 153.073959 2274696.5 153.087326 36152.539062 154.049728 213214.96875 156.149734 38960.511719 157.153366 56518.210938 166.049683 811055.3125 184.086884 32658.359375 185.090683 43391.121094 192.089828 23076.310547 197.128357 405141.65625 198.131729 1139055.625 210.599594 38953.300781 223.107559 103964.882812 224.110382 362574.3125 252.033035 78816.703125 269.058411 151741.875 269.168488 1522578.875 END IONS BEGIN IONS TITLE=CCMSLIB00016292043 PEPMASS=334.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-phenylbenzoic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(-c2ccccc2)cc1 INCHI=InChI=1S/C20H15NO4/c22-18-11-10-16(12-17(18)20(24)25)21-19(23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,22H,(H,21,23)(H,24,25) INCHIAUX=JXGXEZVDQPGSBJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292043 SCANS=10429 51.024189 25741.820312 59.97337 19067.800781 77.039726 38122.839844 86.311256 26659.240234 92.54866 148696.359375 92.555107 50524.878906 101.038742 30973.349609 106.028954 42846.328125 127.054352 44766.660156 134.023758 38853.429688 136.039246 76516.25 151.054993 32679.279297 152.034225 806135.1875 152.061844 1476632.375 153.069733 5060724.0 154.99295 25226.490234 155.085327 351912.125 162.01651 27500.269531 169.064468 132098.375 170.052536 65201.910156 171.060455 300515.71875 171.080215 680270.1875 179.059189 47162.601562 180.029007 103218.367188 180.994034 35731.011719 181.021744 105835.570312 181.031311 274590.34375 181.038818 221119.078125 181.064484 39596996.0 181.098114 251345.21875 181.107941 94179.859375 181.116302 48387.089844 199.055038 1190639.875 288.101959 126135.273438 290.116974 94473.65625 316.096344 3985613.75 334.106812 6589397.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292045 PEPMASS=334.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-phenylbenzoic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(-c2ccccc2)cc1 INCHI=InChI=1S/C20H15NO4/c22-18-11-10-16(12-17(18)20(24)25)21-19(23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,22H,(H,21,23)(H,24,25) INCHIAUX=JXGXEZVDQPGSBJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292045 SCANS=10430 52.47406 4753.870117 57.74966 5060.609863 58.3619 4961.700195 62.07188 5280.890137 70.242706 5274.290039 71.498047 5621.640137 79.780098 4845.990234 80.05014 35862.859375 92.549942 49123.910156 106.028732 7771.919922 108.044724 117858.21875 126.055809 6421.950195 127.054947 11046.150391 134.023758 9400.990234 136.028595 9806.080078 136.0392 298995.78125 136.049835 11543.070312 152.034439 167125.03125 152.061874 540556.875 153.044006 9170.55957 153.069748 1322976.375 154.049744 239663.15625 155.059601 8033.609863 155.08551 91217.453125 169.064835 53791.71875 171.060043 11061.620117 171.063873 8517.129883 171.080231 169629.71875 179.05983 14904.25 180.029022 25846.029297 180.05603 6176.919922 181.02179 21843.880859 181.031281 67330.882812 181.03894 47603.351562 181.064484 9101762.0 181.098206 59649.699219 181.107986 21708.470703 181.126373 6881.299805 182.068085 7668.830078 199.055038 67298.65625 260.106934 10625.94043 264.863953 5557.839844 288.10199 20702.839844 290.117615 25786.419922 316.096375 744289.3125 334.106781 1566123.75 334.241425 32811.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016292047 PEPMASS=351.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-phenylbenzoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(-c2ccccc2)cc1 INCHI=InChI=1S/C20H15NO4/c22-18-11-10-16(12-17(18)20(24)25)21-19(23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,22H,(H,21,23)(H,24,25) INCHIAUX=JXGXEZVDQPGSBJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292047 SCANS=10431 50.343182 1503.290039 54.74995 1606.52002 61.50415 1688.72998 64.233147 1841.280029 65.489754 1616.859985 71.833267 1654.780029 77.039917 2129.73999 80.050209 10801.540039 85.494713 1747.199951 92.548363 3479.800049 95.037292 2092.169922 107.213531 1680.52002 108.04464 32660.949219 114.471397 1744.160034 118.065331 2199.600098 126.055092 4904.629883 127.055206 2937.129883 128.049774 3088.790039 128.062607 1921.709961 129.05275 1892.599976 129.102341 6378.259766 130.105499 2610.370117 136.03923 147660.625 136.049835 4633.189941 142.054962 1986.890015 145.064514 2435.409912 146.060013 14813.599609 147.063278 13009.929688 152.061905 173294.828125 153.069733 398677.28125 154.049667 53611.238281 155.085938 3645.570068 169.064621 19219.140625 171.080383 40369.460938 174.055084 2233.850098 176.108093 2040.079956 178.058167 4037.540039 179.058731 3604.780029 181.021667 5065.200195 181.031189 13117.650391 181.037994 8785.549805 181.064484 2106286.25 181.097931 16325.179688 181.107117 5121.620117 181.116165 2587.310059 198.090454 2980.590088 280.17218 5234.700195 322.137482 2019.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016292049 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-acetyl-butyric-acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H15NO5/c1-8(15)3-2-4-12(17)14-9-5-6-11(16)10(7-9)13(18)19/h5-7,16H,2-4H2,1H3,(H,14,17)(H,18,19) INCHIAUX=RWTOMDDGQFUELR-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292049 SCANS=10432 51.70644 48827.121094 55.018841 92257.632812 71.049889 91973.492188 80.050117 106308.3125 80.976883 64880.730469 85.048683 91793.507812 85.051727 139482.109375 85.054626 482889.625 85.056877 396063.4375 85.065376 64144520.0 85.074013 312797.9375 85.076042 434512.46875 85.079224 159585.171875 85.08548 90909.03125 92.551537 331990.3125 95.649712 65917.859375 101.158417 59423.480469 108.044693 477055.3125 113.043449 298891.78125 113.047478 204135.40625 113.059937 41471036.0 113.076134 275374.96875 113.090813 85398.78125 126.054947 88779.117188 131.070328 303939.875 136.028503 157117.25 136.0392 5111119.0 136.049911 113875.226562 154.049728 5117792.0 172.038956 266728.15625 190.049515 409733.59375 194.835571 75912.0625 208.060089 97541.882812 221.172119 82034.59375 230.081284 76799.578125 248.091782 471155.5625 259.986969 65148.648438 266.101837 776054.125 266.229889 94741.960938 272.239014 63816.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016292051 PEPMASS=352.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-fluoro(1,1-biphenyl)4-carboxylic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(-c2ccccc2)c(F)c1 INCHI=InChI=1S/C20H14FNO4/c21-17-10-13(6-8-15(17)12-4-2-1-3-5-12)19(24)22-14-7-9-18(23)16(11-14)20(25)26/h1-11,23H,(H,22,24)(H,25,26) INCHIAUX=FYJICFYYONNTPA-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292051 SCANS=10433 51.38063 1947.719971 53.93602 1844.300049 58.184052 2027.579956 60.53175 1667.420044 62.625221 1961.130005 66.211349 2139.469971 75.024307 3592.909912 80.049873 4739.220215 81.033752 3061.110107 88.022377 3070.22998 92.552193 12438.410156 94.797707 2505.689941 98.68644 2516.060059 106.028748 6673.850098 106.592056 2041.900024 108.044701 23991.210938 113.801353 2335.540039 120.037811 2917.889893 134.023666 8647.580078 135.044052 16016.05957 136.038818 18993.300781 137.023453 6303.22998 141.069351 3433.139893 147.060852 3067.590088 151.053162 5225.850098 152.034134 166526.828125 152.047043 3614.790039 152.061371 4642.560059 153.070099 16090.169922 154.0495 49392.46875 162.018448 7047.930176 169.045044 3683.389893 169.050659 2896.080078 169.064346 29262.449219 170.052307 306613.90625 171.060242 1357699.25 171.089996 6919.819824 173.075928 20150.529297 179.059967 28470.099609 180.02861 25001.949219 187.054749 11892.429688 189.070786 132362.8125 189.085052 3017.0 198.046982 4501.549805 198.071548 3698.040039 198.995316 9332.589844 199.005875 17253.119141 199.016708 56435.359375 199.024582 34851.589844 199.055054 7106729.0 199.093643 42582.011719 199.104813 20601.080078 199.114929 7485.140137 199.127029 8080.200195 212.76683 2868.689941 217.085007 5316.180176 256.583557 2988.97998 272.145325 4542.669922 278.097626 5469.709961 280.077759 2994.209961 290.099426 2607.370117 292.07605 2550.649902 306.092529 22947.539062 308.107697 23993.519531 334.086823 605660.25 352.008423 7626.069824 352.097382 1296564.75 END IONS BEGIN IONS TITLE=CCMSLIB00016292054 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_O-3-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1C INCHI=InChI=1S/C16H15NO4/c1-9-4-3-5-12(10(9)2)15(19)17-11-6-7-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=QRVGELBQPOBJIP-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292054 SCANS=10434 52.26165 15061.950195 53.039558 16046.790039 56.856281 13935.820312 57.367008 16807.689453 60.651569 19304.660156 73.630363 21687.619141 77.039574 53625.859375 79.054817 246357.234375 80.050201 20597.630859 85.006798 22276.210938 91.054764 41126.75 92.547867 63906.5 95.049683 93616.140625 103.054764 222938.1875 105.045349 28015.75 105.070213 3537114.5 107.085869 529497.125 108.044647 68737.351562 118.041344 25111.099609 120.057182 44000.898438 123.080544 1149711.25 123.089867 30221.210938 129.102158 36322.519531 133.025528 34200.851562 133.043716 178319.59375 133.048508 150096.140625 133.064804 30229742.0 133.073242 690612.0 133.082703 66218.367188 133.086151 203272.546875 134.024017 41508.738281 136.039017 270779.5625 152.034164 740290.9375 154.049698 23823.099609 162.018295 40164.46875 170.117737 32572.460938 180.028976 170253.34375 181.109436 18560.720703 204.168839 22928.929688 240.100159 23590.919922 242.117081 48438.78125 268.096527 2089945.625 286.107025 6155794.0 299.590424 24760.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016292056 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_O-3-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1C INCHI=InChI=1S/C16H15NO4/c1-9-4-3-5-12(10(9)2)15(19)17-11-6-7-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=QRVGELBQPOBJIP-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292056 SCANS=10435 63.59325 63916.078125 66.075363 69773.296875 71.52581 66132.710938 77.039284 178118.859375 78.677261 59961.148438 79.054871 801599.75 87.441254 57557.460938 92.547371 230446.328125 92.553978 254013.109375 92.797447 70960.40625 95.049561 212172.015625 103.054489 703007.8125 105.045158 97321.0625 105.070183 4150916.0 107.085793 1775253.875 123.071274 142873.953125 123.080528 6163457.5 133.043655 607697.75 133.048538 404447.875 133.064758 90933752.0 133.074203 2970187.25 133.082535 214867.703125 133.085876 473669.46875 133.097107 107220.40625 134.023849 215531.53125 136.039276 256329.5625 151.020767 106177.15625 152.021561 115339.5625 152.034073 3925006.25 154.050415 102084.140625 155.703583 74699.289062 160.733078 68030.039062 162.018402 144607.90625 180.028732 571899.25 240.101532 313499.71875 242.117126 407983.0 268.096436 16435693.0 286.041748 158128.09375 286.106934 27958248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292058 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_O-3-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1C INCHI=InChI=1S/C16H15NO4/c1-9-4-3-5-12(10(9)2)15(19)17-11-6-7-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=QRVGELBQPOBJIP-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292058 SCANS=10436 51.024368 32893.941406 53.039551 74752.476562 54.094299 33640.351562 60.473389 37073.960938 63.023769 39820.671875 64.053627 32081.740234 65.039482 69033.4375 67.023071 35036.148438 74.39666 31295.589844 75.523048 31257.0 77.039299 108271.273438 79.054749 351075.90625 80.050087 719576.125 82.540024 41271.378906 86.760963 36717.308594 92.050049 167261.609375 92.551392 203434.28125 95.049606 159542.515625 103.05471 276732.65625 105.047058 60053.441406 105.055588 210470.6875 105.070251 32068534.0 105.08165 163596.4375 105.084938 220481.71875 107.085838 449736.5 108.044693 4802331.0 109.028397 38811.878906 110.060303 704887.6875 115.925217 38906.769531 123.080452 551909.875 126.055023 78799.023438 133.064804 14919306.0 133.073166 310366.34375 136.01767 160169.09375 136.022064 132949.671875 136.039246 22520916.0 136.06076 172696.6875 137.023392 64234.75 152.034164 844877.4375 154.049774 3844245.75 162.018616 206846.375 167.085571 114739.796875 169.772934 35740.699219 170.118179 37967.070312 180.029251 164992.4375 181.087982 43813.421875 184.111435 38269.601562 194.0961 132866.9375 195.080383 234243.421875 197.083588 179749.390625 200.06926 39597.75 203.090683 33503.570312 212.106537 236290.5625 214.470291 39631.519531 240.10202 77545.578125 242.117325 301469.71875 250.087341 40093.710938 268.096527 16396446.0 286.041779 120522.453125 286.107056 20080136.0 286.173492 148975.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016292060 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_O-3-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1C INCHI=InChI=1S/C16H15NO4/c1-9-4-3-5-12(10(9)2)15(19)17-11-6-7-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=QRVGELBQPOBJIP-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292060 SCANS=10437 54.220669 4237.75 61.579941 4371.359863 79.054901 32865.308594 79.296173 4993.200195 84.081596 4353.709961 86.097069 9358.650391 91.289917 4803.709961 92.550636 16458.460938 95.049797 12061.169922 103.054413 18043.609375 105.070213 342588.53125 107.049347 6599.47998 107.598824 4412.080078 123.080528 100345.179688 123.088699 8103.089844 129.10231 100108.960938 133.064774 1981580.625 133.074371 59469.070312 133.082489 5031.25 133.085434 10211.990234 134.068954 5504.410156 135.044037 144791.171875 135.054245 5477.77002 153.01564 5999.200195 155.829285 4561.259766 158.021118 854546.125 168.274506 4716.379883 173.057205 11639.709961 176.031311 21467.550781 180.101425 22949.330078 192.10173 170494.375 237.159088 83489.59375 237.181946 9714.540039 253.166687 4674.359863 290.078613 8740.719727 308.089172 122386.539062 308.195007 10993.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016292062 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_m-tolyacetic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(CC(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-10-3-2-4-11(7-10)8-15(19)17-12-5-6-14(18)13(9-12)16(20)21/h2-7,9,18H,8H2,1H3,(H,17,19)(H,20,21) INCHIAUX=DDJRPLXUPSRWSV-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292062 SCANS=10438 52.26165 15061.950195 53.039558 16046.790039 56.856281 13935.820312 57.367008 16807.689453 60.651569 19304.660156 73.630363 21687.619141 77.039574 53625.859375 79.054817 246357.234375 80.050201 20597.630859 85.006798 22276.210938 91.054764 41126.75 92.547867 63906.5 95.049683 93616.140625 103.054764 222938.1875 105.045349 28015.75 105.070213 3537114.5 107.085869 529497.125 108.044647 68737.351562 118.041344 25111.099609 120.057182 44000.898438 123.080544 1149711.25 123.089867 30221.210938 129.102158 36322.519531 133.025528 34200.851562 133.043716 178319.59375 133.048508 150096.140625 133.064804 30229742.0 133.073242 690612.0 133.082703 66218.367188 133.086151 203272.546875 134.024017 41508.738281 136.039017 270779.5625 152.034164 740290.9375 154.049698 23823.099609 162.018295 40164.46875 170.117737 32572.460938 180.028976 170253.34375 181.109436 18560.720703 204.168839 22928.929688 240.100159 23590.919922 242.117081 48438.78125 268.096527 2089945.625 286.107025 6155794.0 299.590424 24760.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016292064 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_m-tolyacetic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(CC(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-10-3-2-4-11(7-10)8-15(19)17-12-5-6-14(18)13(9-12)16(20)21/h2-7,9,18H,8H2,1H3,(H,17,19)(H,20,21) INCHIAUX=DDJRPLXUPSRWSV-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292064 SCANS=10439 63.59325 63916.078125 66.075363 69773.296875 71.52581 66132.710938 77.039284 178118.859375 78.677261 59961.148438 79.054871 801599.75 87.441254 57557.460938 92.547371 230446.328125 92.553978 254013.109375 92.797447 70960.40625 95.049561 212172.015625 103.054489 703007.8125 105.045158 97321.0625 105.070183 4150916.0 107.085793 1775253.875 123.071274 142873.953125 123.080528 6163457.5 133.043655 607697.75 133.048538 404447.875 133.064758 90933752.0 133.074203 2970187.25 133.082535 214867.703125 133.085876 473669.46875 133.097107 107220.40625 134.023849 215531.53125 136.039276 256329.5625 151.020767 106177.15625 152.021561 115339.5625 152.034073 3925006.25 154.050415 102084.140625 155.703583 74699.289062 160.733078 68030.039062 162.018402 144607.90625 180.028732 571899.25 240.101532 313499.71875 242.117126 407983.0 268.096436 16435693.0 286.041748 158128.09375 286.106934 27958248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292066 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_m-tolyacetic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(CC(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-10-3-2-4-11(7-10)8-15(19)17-12-5-6-14(18)13(9-12)16(20)21/h2-7,9,18H,8H2,1H3,(H,17,19)(H,20,21) INCHIAUX=DDJRPLXUPSRWSV-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292066 SCANS=10440 51.024368 32893.941406 53.039551 74752.476562 54.094299 33640.351562 60.473389 37073.960938 63.023769 39820.671875 64.053627 32081.740234 65.039482 69033.4375 67.023071 35036.148438 74.39666 31295.589844 75.523048 31257.0 77.039299 108271.273438 79.054749 351075.90625 80.050087 719576.125 82.540024 41271.378906 86.760963 36717.308594 92.050049 167261.609375 92.551392 203434.28125 95.049606 159542.515625 103.05471 276732.65625 105.047058 60053.441406 105.055588 210470.6875 105.070251 32068534.0 105.08165 163596.4375 105.084938 220481.71875 107.085838 449736.5 108.044693 4802331.0 109.028397 38811.878906 110.060303 704887.6875 115.925217 38906.769531 123.080452 551909.875 126.055023 78799.023438 133.064804 14919306.0 133.073166 310366.34375 136.01767 160169.09375 136.022064 132949.671875 136.039246 22520916.0 136.06076 172696.6875 137.023392 64234.75 152.034164 844877.4375 154.049774 3844245.75 162.018616 206846.375 167.085571 114739.796875 169.772934 35740.699219 170.118179 37967.070312 180.029251 164992.4375 181.087982 43813.421875 184.111435 38269.601562 194.0961 132866.9375 195.080383 234243.421875 197.083588 179749.390625 200.06926 39597.75 203.090683 33503.570312 212.106537 236290.5625 214.470291 39631.519531 240.10202 77545.578125 242.117325 301469.71875 250.087341 40093.710938 268.096527 16396446.0 286.041779 120522.453125 286.107056 20080136.0 286.173492 148975.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016292068 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_m-tolyacetic-acid (known isomers: 7; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(CC(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-10-3-2-4-11(7-10)8-15(19)17-12-5-6-14(18)13(9-12)16(20)21/h2-7,9,18H,8H2,1H3,(H,17,19)(H,20,21) INCHIAUX=DDJRPLXUPSRWSV-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292068 SCANS=10441 54.220669 4237.75 61.579941 4371.359863 79.054901 32865.308594 79.296173 4993.200195 84.081596 4353.709961 86.097069 9358.650391 91.289917 4803.709961 92.550636 16458.460938 95.049797 12061.169922 103.054413 18043.609375 105.070213 342588.53125 107.049347 6599.47998 107.598824 4412.080078 123.080528 100345.179688 123.088699 8103.089844 129.10231 100108.960938 133.064774 1981580.625 133.074371 59469.070312 133.082489 5031.25 133.085434 10211.990234 134.068954 5504.410156 135.044037 144791.171875 135.054245 5477.77002 153.01564 5999.200195 155.829285 4561.259766 158.021118 854546.125 168.274506 4716.379883 173.057205 11639.709961 176.031311 21467.550781 180.101425 22949.330078 192.10173 170494.375 237.159088 83489.59375 237.181946 9714.540039 253.166687 4674.359863 290.078613 8740.719727 308.089172 122386.539062 308.195007 10993.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016292071 PEPMASS=309.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_quinaldic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc2ccccc2n1 INCHI=InChI=1S/C17H12N2O4/c20-15-8-6-11(9-12(15)17(22)23)18-16(21)14-7-5-10-3-1-2-4-13(10)19-14/h1-9,20H,(H,18,21)(H,22,23) INCHIAUX=HKTAIEUTKBZEKU-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292071 SCANS=10442 55.290901 38388.789062 55.582909 35127.539062 62.75806 37377.230469 63.643532 42496.550781 69.852051 44880.640625 72.767708 50262.570312 73.645737 40379.578125 84.018257 43406.949219 92.549759 205617.890625 95.049881 58288.019531 108.044594 231665.703125 109.714813 40940.980469 119.049049 62757.351562 128.049454 6946249.5 129.044876 105210.84375 131.903976 45340.238281 136.02861 68033.171875 136.039185 3156060.5 136.050003 74173.429688 146.035522 346112.8125 146.04126 230588.40625 146.059906 54274032.0 146.083832 377753.9375 146.110962 68880.132812 148.064163 112141.203125 167.013046 50484.539062 170.315582 44977.449219 174.054794 12308536.0 190.064346 233120.1875 207.273987 49180.300781 216.067856 442882.5 217.075867 1272805.0 229.075333 60761.378906 235.086533 80370.429688 242.233154 53612.191406 245.050507 31185.859375 245.070511 2288740.5 247.086227 1793117.25 263.081177 694666.0 266.423035 52066.980469 272.306122 56963.089844 273.065338 8939789.0 291.007538 168292.921875 291.075867 24371392.0 291.142792 133576.0625 309.086395 10991704.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292073 PEPMASS=331.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_quinaldic-acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc2ccccc2n1 INCHI=InChI=1S/C17H12N2O4/c20-15-8-6-11(9-12(15)17(22)23)18-16(21)14-7-5-10-3-1-2-4-13(10)19-14/h1-9,20H,(H,18,21)(H,22,23) INCHIAUX=HKTAIEUTKBZEKU-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292073 SCANS=10443 50.056831 1156.199951 51.7883 1053.930054 74.601936 1401.140015 92.550018 12044.139648 108.044342 2293.139893 113.096733 1432.48999 121.028503 29449.949219 136.03894 8445.400391 152.033737 5291.470215 153.041412 10483.25 197.078278 6024.22998 295.226685 2055.409912 313.057861 10937.150391 331.068237 74277.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016292075 PEPMASS=274.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_p-hydroxy-benzoic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(O)cc1 INCHI=InChI=1S/C14H11NO5/c16-10-4-1-8(2-5-10)13(18)15-9-3-6-12(17)11(7-9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=YXNRLAJCYTZIRU-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292075 SCANS=10444 51.761669 6977.410156 52.418659 9618.110352 65.039337 70062.117188 68.709518 7433.529785 72.576393 7463.890137 78.046967 25783.119141 80.049973 19678.710938 81.03405 7710.319824 92.550774 33651.320312 93.034019 16889.679688 95.049553 23818.210938 108.04464 75730.101562 110.060516 51280.621094 111.044296 205285.9375 120.994781 13080.179688 121.000282 8296.759766 121.01017 78777.296875 121.028587 12689249.0 121.035622 192423.390625 121.038307 205292.46875 121.042892 73560.742188 121.047203 76066.046875 124.051773 18442.810547 126.054764 19961.089844 134.023102 11415.839844 135.044678 8399.870117 136.028534 14140.44043 136.039307 443866.5625 136.049973 19688.240234 137.022888 12942.179688 140.033966 35424.941406 152.034286 95040.9375 154.049698 143553.6875 162.018784 15370.389648 171.531799 8096.830078 180.029068 23869.410156 184.140182 8548.599609 200.070343 24245.960938 202.050232 13994.349609 212.071442 8611.950195 217.922348 17525.509766 228.065628 46353.820312 230.080597 43158.691406 256.004974 11882.040039 256.06012 2015188.5 273.974396 55668.550781 274.070618 3397554.0 274.131439 21700.769531 280.553925 10246.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016292077 PEPMASS=274.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_p-hydroxy-benzoic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(O)cc1 INCHI=InChI=1S/C14H11NO5/c16-10-4-1-8(2-5-10)13(18)15-9-3-6-12(17)11(7-9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=YXNRLAJCYTZIRU-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292077 SCANS=10445 50.016281 2277.219971 54.192928 2018.969971 54.6073 2251.169922 65.039383 27655.660156 65.74221 2514.149902 67.051773 2146.23999 67.417809 2237.600098 68.516617 2304.090088 72.045143 11702.070312 80.05014 17541.859375 81.034233 3672.080078 92.549652 11518.870117 93.029167 2302.379883 93.034363 11063.94043 95.036812 3151.0 95.049713 9727.929688 108.044662 57955.300781 109.984741 2790.149902 111.044327 196989.765625 120.994827 4315.75 121.010406 17745.650391 121.014397 16879.460938 121.028557 2972913.5 121.038437 50081.96875 121.047256 15723.820312 121.066689 3135.669922 123.091637 4833.310059 126.054764 8424.889648 129.221512 3290.679932 133.064926 7544.25 134.996552 5765.399902 136.028351 4904.859863 136.039215 175058.6875 136.05014 3977.419922 136.054688 3323.300049 137.02298 3753.290039 142.122696 67567.257812 152.034103 61750.398438 154.03717 5336.390137 154.049698 78779.046875 160.133133 28971.779297 162.01886 6271.049805 172.075272 6070.290039 174.054871 2573.469971 175.058578 6905.390137 180.029083 8748.080078 182.060562 3954.959961 197.612137 2312.969971 200.070847 15995.469727 228.065399 24178.939453 230.080872 30122.509766 256.060089 628758.875 274.010132 5810.399902 274.070526 1112729.0 274.189575 3999.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016292079 PEPMASS=274.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_p-hydroxy-benzoic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(O)cc1 INCHI=InChI=1S/C14H11NO5/c16-10-4-1-8(2-5-10)13(18)15-9-3-6-12(17)11(7-9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=YXNRLAJCYTZIRU-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292079 SCANS=10446 53.039551 8714.370117 57.46769 4687.27002 57.92942 3917.550049 59.14555 4150.379883 63.023991 4563.069824 64.245277 3915.649902 64.823273 4369.240234 65.039482 6245.890137 65.177727 3408.899902 65.482231 3623.73999 69.192322 3540.149902 69.599648 3900.330078 71.086258 16737.509766 71.106697 4832.290039 71.894653 4525.939941 72.089577 10921.030273 80.05011 385152.4375 81.033661 4641.649902 86.096878 9046.419922 87.100311 4942.629883 92.049889 20792.810547 92.546829 9819.209961 92.553078 20189.650391 93.033752 8126.089844 95.037033 96576.117188 95.049622 300320.78125 105.044891 5153.330078 105.070473 24005.109375 108.044708 1350165.375 108.42498 3985.719971 109.05278 11681.200195 110.060387 6060.620117 111.044167 25965.109375 111.184532 4395.959961 121.028542 463403.875 121.038673 8233.80957 121.040756 6996.310059 123.091789 8371.919922 126.055023 209841.859375 126.064507 8115.049805 129.102295 34979.769531 130.10611 32071.349609 131.107681 15982.790039 135.999054 8116.759766 136.017593 42270.089844 136.022095 33966.980469 136.039261 5481145.5 136.056625 31541.769531 136.06076 38659.179688 136.067123 12550.379883 136.073196 7439.049805 136.085571 8586.5 139.014999 5303.049805 139.027542 7070.049805 139.038803 263620.40625 139.04985 6870.330078 154.049728 888489.5625 156.138123 75594.742188 157.141724 131038.867188 158.14447 102649.703125 160.111923 21270.669922 174.159927 5342.759766 175.163055 8894.05957 180.222107 4927.009766 180.314148 4960.77002 201.196136 16596.910156 202.198776 41432.890625 203.202362 82194.960938 216.135376 4620.240234 242.421524 4814.430176 256.060059 112209.3125 274.070679 52790.878906 274.189911 7025.879883 274.238068 19701.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016292081 PEPMASS=274.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_p-hydroxy-benzoic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(O)cc1 INCHI=InChI=1S/C14H11NO5/c16-10-4-1-8(2-5-10)13(18)15-9-3-6-12(17)11(7-9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=YXNRLAJCYTZIRU-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292081 SCANS=10447 61.028728 1555.47998 61.095039 1556.280029 65.039337 5334.529785 68.283073 1540.199951 68.516319 1695.469971 80.050323 3759.159912 86.009819 1350.630005 92.55233 8874.580078 93.034058 4584.089844 95.049728 4182.930176 108.044662 23960.720703 110.06028 8157.100098 111.044258 5356.120117 121.010162 6018.189941 121.028542 876048.125 121.056976 2037.640015 123.091293 2931.969971 126.054832 3504.669922 136.039215 183976.703125 141.065857 3412.929932 142.068985 2027.23999 152.034164 5930.100098 152.761398 1440.619995 154.049698 31192.599609 155.901154 1490.640015 165.055054 1700.48999 170.962296 3810.590088 181.064468 4038.97998 212.068329 2114.540039 230.081009 4429.930176 231.979111 1959.25 256.060028 88640.210938 274.070526 409865.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016292083 PEPMASS=272.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_p-toluic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C15H13NO4/c1-9-2-4-10(5-3-9)14(18)16-11-6-7-13(17)12(8-11)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20) INCHIAUX=HGEXUROTXMPDHW-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292083 SCANS=10448 55.42416 2343.909912 62.551208 1878.609985 63.02417 3153.360107 63.173111 1839.780029 65.039284 20991.009766 65.803413 2305.97998 67.054787 1870.0 71.086182 3605.300049 73.020683 2284.320068 80.050194 41168.898438 86.096916 4195.339844 87.778084 2020.089966 91.046356 2712.620117 91.054733 196160.421875 92.549927 13322.969727 93.070389 7988.669922 95.037216 5722.589844 95.049217 3162.080078 95.46917 1982.030029 106.305328 2296.540039 106.346077 1961.910034 108.044647 110460.328125 109.065117 149921.84375 111.69986 2162.459961 119.031487 21327.480469 119.049347 3442128.25 119.059341 113739.953125 119.067413 21036.689453 119.072327 7872.149902 119.077316 5141.0 123.091751 6979.25 126.055199 11380.900391 129.10228 53925.789062 134.023956 3419.919922 135.043213 1975.72998 136.039261 254960.921875 137.023407 6988.450195 137.041565 5421.140137 144.138504 6687.359863 152.034058 60869.109375 154.031418 3244.5 154.049759 209192.71875 156.138275 41503.871094 156.149933 2228.080078 158.104828 2195.949951 162.017807 3479.110107 174.160156 4243.129883 180.029388 16744.570312 198.091843 6906.97998 199.050461 8430.519531 201.196259 25274.470703 210.091019 2940.860107 212.999115 3983.02002 213.207275 2788.560059 226.085144 17361.269531 227.082169 7737.399902 228.101639 15171.459961 254.080841 429632.03125 256.525238 2431.610107 272.030182 7239.75 272.09137 1085878.875 272.139252 16784.779297 272.205353 2960.51001 272.233215 8399.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016292085 PEPMASS=272.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_p-toluic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C15H13NO4/c1-9-2-4-10(5-3-9)14(18)16-11-6-7-13(17)12(8-11)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20) INCHIAUX=HGEXUROTXMPDHW-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292085 SCANS=10449 51.024052 15486.219727 52.389439 10441.0 65.039452 27433.259766 67.038651 10967.360352 68.021721 12538.889648 91.05468 461619.59375 92.549767 70320.070312 93.07016 31496.300781 103.636543 10875.299805 106.188339 12176.799805 108.044548 24992.220703 109.065086 472011.53125 119.031548 87145.320312 119.049309 14980174.0 119.059052 312963.71875 119.06266 157447.390625 119.067451 88703.898438 119.072327 35354.78125 129.102234 32598.980469 134.023239 21181.5 136.039062 46879.96875 137.040726 16929.539062 152.034027 283037.21875 154.048538 12788.849609 156.138153 33503.171875 162.697845 14569.549805 167.361588 12131.299805 180.029999 61207.519531 187.020523 56455.058594 198.091904 14638.660156 226.086487 85164.507812 228.101624 81937.101562 239.386673 14503.509766 254.080719 2940801.75 254.791901 14763.019531 272.091309 4749063.5 END IONS BEGIN IONS TITLE=CCMSLIB00016292087 PEPMASS=294.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_p-toluic-acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C15H13NO4/c1-9-2-4-10(5-3-9)14(18)16-11-6-7-13(17)12(8-11)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20) INCHIAUX=HGEXUROTXMPDHW-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292087 SCANS=10450 55.054939 5927.509766 58.06588 1623.47998 62.609798 1195.939941 63.351528 1221.540039 71.148613 1489.810059 83.044746 1598.530029 83.049744 35140.089844 84.081337 5449.680176 85.065239 1682.130005 86.096863 2359.679932 91.054573 7891.390137 92.55191 10209.19043 107.049347 4013.0 109.064919 11034.360352 112.075912 6086.609863 113.030792 1373.209961 119.049294 156335.234375 119.059692 7911.029785 121.028503 33677.679688 127.40062 1446.130005 129.102341 35350.75 136.038864 2801.330078 136.909515 1430.849976 140.991882 2052.679932 144.342911 1592.219971 157.050064 2456.610107 158.021088 240940.234375 159.04129 2806.780029 159.112595 29346.939453 161.132309 1907.02002 162.135895 6024.759766 163.138977 6548.720215 164.142227 3413.73999 166.086197 4940.509766 176.031891 5464.970215 178.08606 56923.449219 194.044464 3013.320068 196.057953 6537.310059 197.061172 5337.819824 212.119644 2168.280029 221.401169 1492.75 223.143814 22802.199219 248.191879 7480.830078 249.127289 1641.790039 249.193878 19330.710938 253.125336 6802.879883 294.073029 17856.089844 294.147064 1561.160034 294.181549 6312.970215 294.251343 10949.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016292089 PEPMASS=365.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(O)c(C(=O)O)c2)C1 INCHI=InChI=1S/C18H24N2O6/c1-18(2,3)26-17(25)20-8-4-5-11(10-20)15(22)19-12-6-7-14(21)13(9-12)16(23)24/h6-7,9,11,21H,4-5,8,10H2,1-3H3,(H,19,22)(H,23,24) INCHIAUX=XPUKMKOWMXOOPH-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292089 SCANS=10451 50.262611 5481.209961 51.34338 5884.580078 53.881729 5903.330078 55.055038 22472.820312 56.050331 110689.710938 57.07066 6337.049805 67.054947 41232.769531 68.460388 6643.839844 69.033981 10801.269531 69.070549 64670.671875 70.065811 11732.660156 72.773178 6895.220215 80.050369 8525.969727 82.065681 19420.880859 83.049789 8617.299805 84.07119 13841.839844 84.081352 2667792.0 84.091927 18738.539062 92.168007 6110.97998 92.550949 64766.339844 94.06559 64589.191406 95.036911 7944.359863 100.07589 12379.860352 108.044647 31712.490234 110.060318 120572.726562 112.07592 2162458.75 120.349602 7220.700195 123.432823 6316.140137 126.054893 14181.910156 128.070618 1031904.8125 129.070114 16324.969727 130.086243 38919.699219 134.024567 20543.699219 136.028244 15370.410156 136.039185 509380.53125 136.04985 13248.55957 138.054626 27593.509766 148.039139 34062.398438 152.021255 7673.410156 152.034042 430966.9375 152.046585 13988.160156 154.049622 260404.15625 156.065674 28237.800781 162.018631 24880.849609 162.054749 36367.789062 166.049866 97448.65625 173.107117 8896.379883 174.075928 496669.9375 176.106201 13482.200195 180.028824 79935.34375 184.619949 6655.129883 185.003998 7418.950195 188.034378 28329.619141 201.101425 14904.490234 202.085449 12432.820312 203.015289 76461.960938 204.101456 101781.023438 206.044281 10737.480469 212.999405 206406.625 213.01973 10846.719727 216.994354 20741.880859 218.081238 33194.5 229.096756 152077.859375 229.119476 8010.600098 230.062729 6796.169922 230.080826 395696.0625 236.09137 51012.089844 245.09227 58616.488281 247.107483 222497.375 248.065033 13721.290039 248.091248 333474.28125 263.102234 612786.3125 265.117889 1483676.0 273.086456 122027.617188 291.029846 34657.53125 291.097015 5047718.5 291.149628 22679.580078 291.164917 38538.21875 309.107483 579927.3125 347.02301 58189.640625 365.034271 92933.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016292091 PEPMASS=387.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(O)c(C(=O)O)c2)C1 INCHI=InChI=1S/C18H24N2O6/c1-18(2,3)26-17(25)20-8-4-5-11(10-20)15(22)19-12-6-7-14(21)13(9-12)16(23)24/h6-7,9,11,21H,4-5,8,10H2,1-3H3,(H,19,22)(H,23,24) INCHIAUX=XPUKMKOWMXOOPH-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292091 SCANS=10452 53.8116 2031.310059 53.904221 2017.579956 71.7742 5930.819824 74.291512 2453.47998 91.970383 2385.179932 92.54924 9844.709961 96.351059 2616.639893 134.057678 4808.140137 149.253601 2674.23999 152.067841 17919.080078 152.584396 2335.840088 158.020966 6365.609863 176.031128 17041.880859 214.001816 3171.48999 224.882812 3034.580078 269.089111 40052.140625 287.032593 11927.009766 287.09967 1691125.625 287.164917 9634.150391 287.184265 3912.560059 305.108795 3135.399902 331.087982 17723.160156 378.908234 2762.949951 387.15213 75351.742188 387.202789 4571.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016292093 PEPMASS=274.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_salicylic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)c2ccccc2O)ccc1O INCHI=InChI=1S/C14H11NO5/c16-11-4-2-1-3-9(11)13(18)15-8-5-6-12(17)10(7-8)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=ORDOAKVYMUVLAQ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292093 SCANS=10453 51.761669 6977.410156 52.418659 9618.110352 65.039337 70062.117188 68.709518 7433.529785 72.576393 7463.890137 78.046967 25783.119141 80.049973 19678.710938 81.03405 7710.319824 92.550774 33651.320312 93.034019 16889.679688 95.049553 23818.210938 108.04464 75730.101562 110.060516 51280.621094 111.044296 205285.9375 120.994781 13080.179688 121.000282 8296.759766 121.01017 78777.296875 121.028587 12689249.0 121.035622 192423.390625 121.038307 205292.46875 121.042892 73560.742188 121.047203 76066.046875 124.051773 18442.810547 126.054764 19961.089844 134.023102 11415.839844 135.044678 8399.870117 136.028534 14140.44043 136.039307 443866.5625 136.049973 19688.240234 137.022888 12942.179688 140.033966 35424.941406 152.034286 95040.9375 154.049698 143553.6875 162.018784 15370.389648 171.531799 8096.830078 180.029068 23869.410156 184.140182 8548.599609 200.070343 24245.960938 202.050232 13994.349609 212.071442 8611.950195 217.922348 17525.509766 228.065628 46353.820312 230.080597 43158.691406 256.004974 11882.040039 256.06012 2015188.5 273.974396 55668.550781 274.070618 3397554.0 274.131439 21700.769531 280.553925 10246.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016292095 PEPMASS=274.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_salicylic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)c2ccccc2O)ccc1O INCHI=InChI=1S/C14H11NO5/c16-11-4-2-1-3-9(11)13(18)15-8-5-6-12(17)10(7-8)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=ORDOAKVYMUVLAQ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292095 SCANS=10454 50.016281 2277.219971 54.192928 2018.969971 54.6073 2251.169922 65.039383 27655.660156 65.74221 2514.149902 67.051773 2146.23999 67.417809 2237.600098 68.516617 2304.090088 72.045143 11702.070312 80.05014 17541.859375 81.034233 3672.080078 92.549652 11518.870117 93.029167 2302.379883 93.034363 11063.94043 95.036812 3151.0 95.049713 9727.929688 108.044662 57955.300781 109.984741 2790.149902 111.044327 196989.765625 120.994827 4315.75 121.010406 17745.650391 121.014397 16879.460938 121.028557 2972913.5 121.038437 50081.96875 121.047256 15723.820312 121.066689 3135.669922 123.091637 4833.310059 126.054764 8424.889648 129.221512 3290.679932 133.064926 7544.25 134.996552 5765.399902 136.028351 4904.859863 136.039215 175058.6875 136.05014 3977.419922 136.054688 3323.300049 137.02298 3753.290039 142.122696 67567.257812 152.034103 61750.398438 154.03717 5336.390137 154.049698 78779.046875 160.133133 28971.779297 162.01886 6271.049805 172.075272 6070.290039 174.054871 2573.469971 175.058578 6905.390137 180.029083 8748.080078 182.060562 3954.959961 197.612137 2312.969971 200.070847 15995.469727 228.065399 24178.939453 230.080872 30122.509766 256.060089 628758.875 274.010132 5810.399902 274.070526 1112729.0 274.189575 3999.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016292098 PEPMASS=274.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_salicylic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)c2ccccc2O)ccc1O INCHI=InChI=1S/C14H11NO5/c16-11-4-2-1-3-9(11)13(18)15-8-5-6-12(17)10(7-8)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=ORDOAKVYMUVLAQ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292098 SCANS=10455 53.039551 8714.370117 57.46769 4687.27002 57.92942 3917.550049 59.14555 4150.379883 63.023991 4563.069824 64.245277 3915.649902 64.823273 4369.240234 65.039482 6245.890137 65.177727 3408.899902 65.482231 3623.73999 69.192322 3540.149902 69.599648 3900.330078 71.086258 16737.509766 71.106697 4832.290039 71.894653 4525.939941 72.089577 10921.030273 80.05011 385152.4375 81.033661 4641.649902 86.096878 9046.419922 87.100311 4942.629883 92.049889 20792.810547 92.546829 9819.209961 92.553078 20189.650391 93.033752 8126.089844 95.037033 96576.117188 95.049622 300320.78125 105.044891 5153.330078 105.070473 24005.109375 108.044708 1350165.375 108.42498 3985.719971 109.05278 11681.200195 110.060387 6060.620117 111.044167 25965.109375 111.184532 4395.959961 121.028542 463403.875 121.038673 8233.80957 121.040756 6996.310059 123.091789 8371.919922 126.055023 209841.859375 126.064507 8115.049805 129.102295 34979.769531 130.10611 32071.349609 131.107681 15982.790039 135.999054 8116.759766 136.017593 42270.089844 136.022095 33966.980469 136.039261 5481145.5 136.056625 31541.769531 136.06076 38659.179688 136.067123 12550.379883 136.073196 7439.049805 136.085571 8586.5 139.014999 5303.049805 139.027542 7070.049805 139.038803 263620.40625 139.04985 6870.330078 154.049728 888489.5625 156.138123 75594.742188 157.141724 131038.867188 158.14447 102649.703125 160.111923 21270.669922 174.159927 5342.759766 175.163055 8894.05957 180.222107 4927.009766 180.314148 4960.77002 201.196136 16596.910156 202.198776 41432.890625 203.202362 82194.960938 216.135376 4620.240234 242.421524 4814.430176 256.060059 112209.3125 274.070679 52790.878906 274.189911 7025.879883 274.238068 19701.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016292100 PEPMASS=274.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_salicylic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)c2ccccc2O)ccc1O INCHI=InChI=1S/C14H11NO5/c16-11-4-2-1-3-9(11)13(18)15-8-5-6-12(17)10(7-8)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=ORDOAKVYMUVLAQ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292100 SCANS=10456 61.028728 1555.47998 61.095039 1556.280029 65.039337 5334.529785 68.283073 1540.199951 68.516319 1695.469971 80.050323 3759.159912 86.009819 1350.630005 92.55233 8874.580078 93.034058 4584.089844 95.049728 4182.930176 108.044662 23960.720703 110.06028 8157.100098 111.044258 5356.120117 121.010162 6018.189941 121.028542 876048.125 121.056976 2037.640015 123.091293 2931.969971 126.054832 3504.669922 136.039215 183976.703125 141.065857 3412.929932 142.068985 2027.23999 152.034164 5930.100098 152.761398 1440.619995 154.049698 31192.599609 155.901154 1490.640015 165.055054 1700.48999 170.962296 3810.590088 181.064468 4038.97998 212.068329 2114.540039 230.081009 4429.930176 231.979111 1959.25 256.060028 88640.210938 274.070526 409865.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016292102 PEPMASS=222.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_cyclopropanecarboxylic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C2CC2)ccc1O INCHI=InChI=1S/C11H11NO4/c13-9-4-3-7(5-8(9)11(15)16)12-10(14)6-1-2-6/h3-6,13H,1-2H2,(H,12,14)(H,15,16) INCHIAUX=WQBHBUULRLHBFY-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292102 SCANS=10457 50.046421 17955.140625 51.015701 26984.119141 54.650181 16226.519531 55.51825 23415.890625 55.946201 18931.740234 60.977859 15379.540039 67.861214 19548.619141 69.034248 5698683.0 76.212433 19486.119141 76.583397 18151.589844 80.050179 47084.398438 89.039017 22816.580078 92.54879 79683.492188 92.555267 37160.128906 95.51963 20749.470703 103.054604 25249.039062 105.070396 29503.339844 106.02906 45106.460938 107.049469 25973.609375 108.044647 781964.625 110.060364 180914.359375 117.033638 228663.40625 117.057861 49243.53125 119.048973 26960.240234 120.0448 33939.390625 120.081093 54702.019531 132.044434 64788.359375 132.081421 40423.03125 133.06459 53802.859375 134.023438 120552.226562 134.032761 21064.089844 136.039215 3010488.5 136.075134 25390.990234 145.02832 642439.9375 148.038391 26928.060547 148.075867 194888.359375 149.060226 97263.898438 150.054382 38321.988281 150.091583 44210.820312 151.075272 46396.828125 152.034088 2722509.5 154.049698 603990.875 158.05928 29022.199219 160.075699 73162.9375 162.018341 91057.65625 162.029907 22150.939453 176.033707 61494.621094 176.070358 602793.9375 177.054382 1215648.5 178.071625 40230.609375 178.08606 533086.375 180.029037 526893.9375 186.054489 34855.039062 188.081711 226473.625 194.081116 178937.109375 204.025284 89901.539062 204.034775 37316.820312 204.065338 11966341.0 204.104553 78871.203125 222.030991 92979.28125 222.075836 13414416.0 222.111603 388080.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016292104 PEPMASS=335.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-bromobenzoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)c2ccccc2Br)ccc1O INCHI=InChI=1S/C14H10BrNO4/c15-11-4-2-1-3-9(11)13(18)16-8-5-6-12(17)10(7-8)14(19)20/h1-7,17H,(H,16,18)(H,19,20) INCHIAUX=BYJSKLPJJNMVJG-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292104 SCANS=10458 51.023788 1606.849976 58.065868 3297.570068 67.054741 1577.839966 72.982529 1709.680054 76.031807 5075.899902 80.049911 8329.120117 84.081093 5482.580078 84.085533 1710.48999 84.957901 1766.959961 85.076263 1607.560059 86.097054 16071.509766 92.547867 5122.779785 92.553833 2749.459961 93.07074 3183.469971 94.041801 45034.710938 105.075233 2169.169922 108.044731 21923.400391 115.085991 2623.709961 119.315613 1716.380005 128.357727 2096.810059 129.102249 101904.671875 130.948883 4077.699951 135.116776 287044.65625 135.124741 5369.97998 136.039307 45568.078125 137.010956 1814.280029 145.079285 4189.390137 152.033859 6450.629883 154.049759 42361.890625 154.948914 9554.620117 156.149384 51557.390625 157.373993 1874.52002 167.761246 2087.189941 172.959503 33613.5 174.159256 2190.719971 179.06282 1917.900024 180.173904 1898.170044 181.960373 2293.919922 182.909988 14855.44043 182.917038 7834.279785 182.94371 2076012.125 182.978088 14804.700195 182.986832 5177.47998 183.067993 3257.169922 184.272293 2106.790039 184.94165 12886.790039 190.141769 3403.469971 190.159027 54279.089844 208.16983 22394.640625 220.169449 112120.851562 237.231979 4271.75 257.068665 2454.820068 261.986969 4078.73999 265.226929 70521.210938 273.984009 2441.719971 278.227722 2015.310059 289.981812 11107.879883 291.20639 2382.949951 291.996094 20316.859375 317.975586 262866.9375 335.986084 488010.15625 336.018036 5344.680176 336.263824 80630.710938 336.304932 2911.25 END IONS BEGIN IONS TITLE=CCMSLIB00016292106 PEPMASS=234.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-pentynoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H11NO4/c1-2-3-4-11(15)13-8-5-6-10(14)9(7-8)12(16)17/h1,5-7,14H,3-4H2,(H,13,15)(H,16,17) INCHIAUX=RFLCZWVBKAEMDT-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292106 SCANS=10459 50.32502 7058.02002 53.03706 11312.089844 53.039509 194883.5 54.01569 13815.780273 55.018749 28453.630859 55.055031 18356.480469 58.5182 17702.970703 63.325272 6580.850098 71.425392 7717.049805 78.034492 46709.550781 80.013809 30745.339844 80.049942 38152.75 81.034126 255912.09375 81.037849 4146.959961 82.029373 25389.810547 85.864563 7414.080078 91.054619 43015.519531 92.547653 18981.089844 92.553719 17063.359375 96.044907 49562.601562 103.05442 16582.910156 104.049797 31889.119141 105.070137 43923.671875 106.029037 217526.90625 106.036232 9601.070312 107.012833 24849.279297 107.049294 16900.179688 108.044724 440434.96875 115.05442 165248.875 116.587852 9263.450195 117.057472 122514.65625 117.070107 113018.179688 118.028427 12617.870117 118.065308 109035.53125 119.049652 10026.660156 120.044617 23975.070312 120.081207 12704.139648 121.028793 18838.480469 124.039177 26934.509766 130.065109 19383.330078 131.049789 10538.679688 131.072769 19781.019531 132.044357 901935.6875 132.080734 309111.9375 133.064575 32666.230469 134.02356 390235.53125 134.060196 13983.740234 136.0392 1296916.125 142.065201 70452.453125 143.072815 34901.578125 144.080811 78857.953125 145.052185 79592.09375 145.064713 88934.117188 146.059967 448025.1875 147.043686 18233.880859 148.039246 30391.970703 148.075577 88105.453125 152.034103 2150314.75 154.038269 10459.910156 154.04982 86632.257812 154.063004 13474.330078 155.060211 26455.800781 157.051819 11661.929688 159.067673 23140.119141 160.039062 16344.240234 160.065567 13697.620117 160.075516 626651.4375 160.089264 17546.990234 161.059692 13252.919922 162.018387 43601.929688 170.059692 98387.929688 171.044037 19847.480469 172.039322 21566.619141 172.075394 142631.453125 173.047104 32163.289062 174.054718 167445.0 176.034317 19940.230469 180.028442 11571.5 188.07048 1166848.0 191.070038 62346.570312 192.065521 25823.660156 199.038986 11589.709961 216.009491 18782.220703 216.022064 47686.378906 216.031403 31539.849609 216.065323 6867914.5 216.099976 36452.039062 216.108719 44389.238281 233.999817 13107.44043 234.027252 56783.230469 234.036835 46150.070312 234.075806 7222273.0 234.114838 37484.121094 234.124588 54299.980469 236.081314 23208.720703 END IONS BEGIN IONS TITLE=CCMSLIB00016292108 PEPMASS=330.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-hydroxy-3-methoxycinnamic-acid (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(C=CC(=O)Nc2ccc(O)c(C(=O)O)c2)ccc1O INCHI=InChI=1S/C17H15NO6/c1-24-15-8-10(2-5-14(15)20)3-7-16(21)18-11-4-6-13(19)12(9-11)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23) INCHIAUX=QBPKPMNNDGARNZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292108 SCANS=10460 54.53154 34510.339844 63.024059 118373.726562 66.686111 44978.761719 67.195007 36370.011719 78.047432 54326.128906 89.039093 1358196.0 91.054764 98946.679688 92.551369 135753.8125 103.054459 74707.109375 105.349487 41374.199219 106.041672 153939.046875 108.044617 55188.398438 108.205757 45723.429688 110.060318 71922.796875 116.474121 41741.648438 116.733147 37870.160156 117.033707 7174502.0 119.049271 150441.890625 120.020363 53933.089844 121.064774 93204.476562 124.051697 41079.210938 134.035889 532376.1875 135.043976 581508.5 136.039185 341270.3125 136.051834 155706.734375 137.058945 58772.808594 145.004639 154155.5 145.028351 26721572.0 145.047226 161899.140625 145.051895 168961.375 145.058884 80524.507812 147.044296 65259.378906 149.047272 82329.3125 149.059708 3327511.0 149.072174 78858.289062 150.018951 214905.875 150.029739 42798.351562 151.075394 220761.21875 152.034058 181626.421875 153.393356 43340.800781 154.049744 155151.0625 162.018051 50273.628906 162.030838 170398.71875 163.03862 462884.3125 175.038971 51131.558594 177.021927 366006.28125 177.029587 233887.640625 177.054489 56335584.0 177.086502 360083.875 177.104721 73528.25 177.123444 65386.441406 180.028748 62993.960938 269.080505 105851.992188 275.695831 50879.699219 285.049896 72337.210938 288.085083 65372.761719 312.086212 2113809.5 312.117279 38679.03125 330.096741 7992263.0 330.126801 146391.875 END IONS BEGIN IONS TITLE=CCMSLIB00016292110 PEPMASS=330.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-hydroxy-3-methoxycinnamic-acid (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(C=CC(=O)Nc2ccc(O)c(C(=O)O)c2)ccc1O INCHI=InChI=1S/C17H15NO6/c1-24-15-8-10(2-5-14(15)20)3-7-16(21)18-11-4-6-13(19)12(9-11)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23) INCHIAUX=QBPKPMNNDGARNZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292110 SCANS=10461 56.916481 3863.51001 56.96727 3663.280029 63.015049 11729.339844 63.023979 7254.549805 65.03936 5960.529785 68.014137 4943.799805 74.674431 4096.790039 75.024033 5120.149902 77.039673 4916.549805 78.034554 15392.450195 80.013847 12279.639648 82.947708 4669.830078 89.03907 7676.089844 90.034393 10915.620117 92.299156 3947.060059 92.549858 28282.550781 95.049553 11170.290039 102.034447 4154.330078 103.054527 5316.580078 104.04998 22041.869141 106.028839 10816.070312 107.049263 24231.990234 108.044731 11040.419922 111.044441 8774.80957 115.05439 20064.0 117.03376 52606.191406 118.027908 5004.410156 118.041367 17418.240234 120.044502 91381.679688 121.02861 4843.649902 121.040039 4233.279785 129.069748 9360.660156 129.101898 11434.349609 130.028717 19345.929688 130.10463 5298.609863 132.044449 21146.169922 134.035065 5240.459961 135.043488 9551.110352 136.039642 30619.75 139.053848 6691.129883 140.049362 5853.390137 141.06163 2452.120117 141.069717 108069.382812 143.245499 4651.049805 145.016632 7067.080078 145.02832 202235.359375 145.065094 8197.519531 146.023544 529810.125 146.032562 7569.709961 148.039139 880186.6875 149.059814 30771.160156 151.053848 7290.359863 152.034134 104549.84375 152.061844 146370.421875 153.059525 12439.209961 153.069687 522939.4375 154.065063 7046.350098 155.048782 6271.910156 156.080719 26126.810547 157.064438 6674.689941 163.039886 4695.310059 163.053543 6592.660156 164.034225 12543.790039 165.05545 10421.200195 165.069733 199592.046875 166.064896 12836.650391 166.077652 9857.219727 167.058334 7530.959961 167.072708 203097.875 168.080597 1340796.125 169.064621 114807.007812 169.078217 8473.160156 174.003006 10794.459961 174.018448 351497.15625 174.034195 5759.100098 177.054474 430734.75 177.077026 5884.859863 178.06514 90627.109375 179.047531 6894.439941 179.060394 6281.509766 179.073502 24363.669922 180.080536 975117.25 180.113052 6248.830078 181.064529 272484.5625 182.060165 17492.980469 183.067459 9736.580078 184.075699 31419.980469 190.06517 35343.808594 192.028915 632760.375 194.060272 13208.69043 195.067703 53130.710938 196.075546 1114523.875 197.060013 43554.488281 198.072739 10555.179688 198.091187 241607.9375 206.059845 64272.550781 207.067322 50806.5 208.075439 904838.875 209.059402 184133.34375 209.079681 7149.209961 211.062881 38681.890625 212.069931 15872.469727 213.102066 5316.620117 214.064728 5408.52002 214.105652 10181.540039 223.063171 8391.830078 224.070312 1199459.25 224.116043 8073.689941 225.056747 9245.719727 226.085938 1224518.0 227.069672 18027.929688 234.054642 38446.730469 236.081497 1423012.125 237.077759 8706.799805 240.064743 9333.169922 242.080734 879353.5 251.962982 6384.75 252.06517 4640185.0 252.119553 29487.050781 259.126556 4679.939941 259.16333 5952.689941 270.075653 1205794.625 294.837402 4586.779785 312.086639 6551.330078 330.096771 57699.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292112 PEPMASS=352.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-hydroxy-3-methoxycinnamic-acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1cc(C=CC(=O)Nc2ccc(O)c(C(=O)O)c2)ccc1O INCHI=InChI=1S/C17H15NO6/c1-24-15-8-10(2-5-14(15)20)3-7-16(21)18-11-4-6-13(19)12(9-11)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23) INCHIAUX=QBPKPMNNDGARNZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292112 SCANS=10462 52.855759 1546.869995 56.362659 1230.01001 71.433907 1718.089966 84.08075 2003.650024 86.09687 2216.899902 92.547447 2735.110107 92.553596 4437.140137 129.101944 5948.669922 133.064392 2747.459961 136.038895 1983.869995 137.023758 1808.26001 168.964417 1887.390015 239.858688 1491.27002 248.066757 2968.320068 273.637756 1721.819946 274.047089 66302.226562 274.071869 1506.02002 281.760773 1802.449951 292.057617 19890.410156 334.068237 8559.769531 352.077911 81161.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016292114 PEPMASS=297.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1H-indole-2-carboxylic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1cc2ccccc2[nH]1 INCHI=InChI=1S/C16H12N2O4/c19-14-6-5-10(8-11(14)16(21)22)17-15(20)13-7-9-3-1-2-4-12(9)18-13/h1-8,18-19H,(H,17,20)(H,21,22) INCHIAUX=FCECAZUCVSOGAB-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292114 SCANS=10463 54.44112 2679.370117 58.065948 6553.52002 65.039307 8209.660156 73.526817 3408.830078 77.039352 3200.350098 78.035027 4711.560059 81.478661 2889.860107 86.096939 10159.80957 89.039047 44803.449219 91.054764 88829.359375 92.049911 12241.480469 92.546951 10102.570312 92.553307 20984.669922 94.186203 3304.570068 95.049713 8464.169922 95.695084 4232.850098 106.029091 24082.839844 107.012917 3396.169922 108.044868 12028.0 116.049744 41341.429688 117.057541 15637.929688 118.047668 19212.080078 118.051399 17448.75 118.065331 3044023.25 118.079338 14960.660156 118.082718 21968.460938 118.10244 3894.899902 123.023857 4623.680176 124.019447 127528.523438 129.0923 5290.459961 129.102188 161724.515625 130.105453 4571.060059 131.036499 14841.030273 132.044876 9100.05957 134.023514 20465.869141 134.05983 31540.380859 136.039276 75776.742188 141.065643 5485.299805 144.020554 17225.650391 144.044327 2521713.25 144.063263 10745.490234 144.067871 17855.470703 149.047119 18457.939453 152.034103 797671.4375 153.045853 38343.011719 154.0495 4640.850098 156.149246 10349.509766 158.534973 3969.280029 162.018402 88709.007812 162.055023 10783.030273 165.145798 3641.689941 180.028885 73304.273438 180.081802 4289.359863 180.113266 6363.120117 181.076843 231520.203125 181.11557 8863.129883 219.350464 3096.709961 220.060104 16386.269531 222.077698 3373.350098 226.134613 117054.492188 226.171722 8029.009766 238.070801 32244.650391 251.081299 6298.740234 252.113861 6474.189941 277.164642 4923.669922 279.044464 5367.609863 279.07605 185765.90625 279.108063 3973.939941 297.086609 429776.125 297.17218 11333.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016292116 PEPMASS=326.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-trifluoromethyl-benzoic-acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C15H10F3NO4/c16-15(17,18)9-3-1-8(2-4-9)13(21)19-10-5-6-12(20)11(7-10)14(22)23/h1-7,20H,(H,19,21)(H,22,23) INCHIAUX=OEAKQMLAUYLHRO-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292116 SCANS=10464 56.013931 1746.76001 58.06599 15191.070312 59.342239 1597.650024 64.377213 1575.180054 75.177567 1594.050049 81.034058 4653.220215 84.081383 17228.359375 85.752983 1781.689941 86.096947 33672.539062 87.046982 1615.920044 92.548027 6737.459961 92.554337 3917.77002 108.044388 4303.859863 123.024292 2174.419922 125.014969 12701.139648 125.407417 2086.310059 129.102234 489856.71875 129.121536 2838.959961 135.116608 6611.339844 136.039368 3002.790039 137.022476 2395.159912 143.03067 12843.980469 145.025635 54173.339844 152.025879 6056.080078 152.050507 5037.930176 153.009964 302391.15625 153.025513 6360.129883 153.034393 225556.171875 154.022461 8157.129883 154.04953 5678.25 156.149368 6627.0 158.017334 2700.330078 163.036179 10415.679688 172.990204 6195.120117 173.020554 1100960.375 174.159103 2490.040039 180.056778 6568.169922 180.17482 3218.969971 198.068024 14758.259766 198.092331 27902.880859 198.185349 12423.179688 198.962708 1997.97998 210.06778 313434.625 210.091949 193277.859375 210.108521 5380.819824 210.169922 1498.329956 210.184799 67067.640625 224.066238 2503.209961 232.056076 9491.639648 235.678635 1781.01001 245.040787 5275.319824 252.062546 3458.719971 255.125076 139213.859375 255.150131 91720.007812 255.242661 37017.769531 260.051514 7761.319824 262.067444 3267.709961 264.061432 3728.709961 278.062622 3245.139893 280.05777 12503.299805 281.104126 12676.929688 281.130432 3494.889893 282.072876 31908.330078 306.057831 11347.900391 308.052368 387619.0 309.651917 2055.860107 324.066193 8875.820312 326.062897 435082.5 326.157288 21950.470703 326.279633 14465.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016292118 PEPMASS=262.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-methyl-3-furoic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1occc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H11NO5/c1-7-9(4-5-19-7)12(16)14-8-2-3-11(15)10(6-8)13(17)18/h2-6,15H,1H3,(H,14,16)(H,17,18) INCHIAUX=JEDRYMZUDKIVOB-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292118 SCANS=10465 50.527069 1219.050049 51.131481 1415.030029 53.039478 3177.100098 54.219051 1635.839966 65.516724 2007.410034 71.728271 1408.560059 75.229584 1464.300049 79.050537 2700.570068 80.050056 26273.910156 83.049812 8124.080078 92.549751 3484.47998 95.037033 3961.409912 101.154671 1604.069946 105.07019 1905.819946 107.044487 2275.620117 108.044739 57426.910156 108.052063 3641.129883 109.008659 3493.209961 109.013229 9533.790039 109.016289 7658.0 109.028717 1486307.125 109.040977 9430.400391 109.044128 11162.44043 109.048607 4269.859863 112.176888 1630.109985 125.055069 6684.290039 125.364143 1574.209961 126.055023 8294.730469 127.038582 1797.290039 127.049957 3095.590088 129.102921 1446.439941 132.0811 2152.169922 133.064636 3391.969971 134.067917 4008.419922 135.805588 1713.73999 136.039246 152921.984375 136.049911 4288.490234 152.033966 19341.970703 154.049728 169943.234375 154.06337 1595.030029 160.075073 4809.0 161.116745 2161.649902 162.018311 4097.779785 170.060196 3187.709961 180.029099 6020.600098 182.117035 1968.369995 188.070465 3555.73999 216.065048 3093.090088 218.0811 10802.849609 218.925674 2587.97998 244.060181 260233.125 261.944305 10740.089844 262.070709 617331.0625 262.161407 2671.48999 262.252777 5469.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016292120 PEPMASS=262.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-methyl-3-furoic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1occc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H11NO5/c1-7-9(4-5-19-7)12(16)14-8-2-3-11(15)10(6-8)13(17)18/h2-6,15H,1H3,(H,14,16)(H,17,18) INCHIAUX=JEDRYMZUDKIVOB-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292120 SCANS=10466 50.100571 4888.319824 50.540298 4901.830078 53.039459 9180.620117 61.01413 7664.330078 65.516678 6502.759766 68.152313 6914.540039 71.653633 5550.0 81.03418 6606.950195 83.049698 69948.023438 92.550941 12666.179688 106.029091 8672.669922 108.044983 9978.30957 108.995728 10589.959961 109.008858 23250.210938 109.013069 58642.109375 109.01638 44593.140625 109.028748 8969140.0 109.041107 61690.839844 109.044197 70346.867188 109.048607 18038.609375 109.053047 13195.360352 109.057541 12086.450195 123.054939 11696.070312 124.059189 9965.589844 134.023788 19170.589844 136.039032 45509.929688 141.065659 82320.398438 142.06958 76574.726562 152.034149 135703.484375 152.045425 12699.150391 156.307861 6920.160156 160.075378 32338.330078 162.018585 27308.470703 170.060303 24875.240234 174.054855 7898.339844 180.029068 25681.189453 188.070145 40512.621094 200.070938 10375.75 216.064972 38494.261719 218.081223 83130.8125 244.008667 10312.160156 244.060272 2252153.75 262.013306 20278.460938 262.070801 3933009.25 262.115143 23201.919922 262.128113 26876.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016292122 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-9-3-4-10(2)12(7-9)15(19)17-11-5-6-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=AJAUQFLQHGKVBJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292122 SCANS=10467 52.26165 15061.950195 53.039558 16046.790039 56.856281 13935.820312 57.367008 16807.689453 60.651569 19304.660156 73.630363 21687.619141 77.039574 53625.859375 79.054817 246357.234375 80.050201 20597.630859 85.006798 22276.210938 91.054764 41126.75 92.547867 63906.5 95.049683 93616.140625 103.054764 222938.1875 105.045349 28015.75 105.070213 3537114.5 107.085869 529497.125 108.044647 68737.351562 118.041344 25111.099609 120.057182 44000.898438 123.080544 1149711.25 123.089867 30221.210938 129.102158 36322.519531 133.025528 34200.851562 133.043716 178319.59375 133.048508 150096.140625 133.064804 30229742.0 133.073242 690612.0 133.082703 66218.367188 133.086151 203272.546875 134.024017 41508.738281 136.039017 270779.5625 152.034164 740290.9375 154.049698 23823.099609 162.018295 40164.46875 170.117737 32572.460938 180.028976 170253.34375 181.109436 18560.720703 204.168839 22928.929688 240.100159 23590.919922 242.117081 48438.78125 268.096527 2089945.625 286.107025 6155794.0 299.590424 24760.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016292125 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-9-3-4-10(2)12(7-9)15(19)17-11-5-6-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=AJAUQFLQHGKVBJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292125 SCANS=10468 63.59325 63916.078125 66.075363 69773.296875 71.52581 66132.710938 77.039284 178118.859375 78.677261 59961.148438 79.054871 801599.75 87.441254 57557.460938 92.547371 230446.328125 92.553978 254013.109375 92.797447 70960.40625 95.049561 212172.015625 103.054489 703007.8125 105.045158 97321.0625 105.070183 4150916.0 107.085793 1775253.875 123.071274 142873.953125 123.080528 6163457.5 133.043655 607697.75 133.048538 404447.875 133.064758 90933752.0 133.074203 2970187.25 133.082535 214867.703125 133.085876 473669.46875 133.097107 107220.40625 134.023849 215531.53125 136.039276 256329.5625 151.020767 106177.15625 152.021561 115339.5625 152.034073 3925006.25 154.050415 102084.140625 155.703583 74699.289062 160.733078 68030.039062 162.018402 144607.90625 180.028732 571899.25 240.101532 313499.71875 242.117126 407983.0 268.096436 16435693.0 286.041748 158128.09375 286.106934 27958248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292127 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-9-3-4-10(2)12(7-9)15(19)17-11-5-6-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=AJAUQFLQHGKVBJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292127 SCANS=10469 51.024368 32893.941406 53.039551 74752.476562 54.094299 33640.351562 60.473389 37073.960938 63.023769 39820.671875 64.053627 32081.740234 65.039482 69033.4375 67.023071 35036.148438 74.39666 31295.589844 75.523048 31257.0 77.039299 108271.273438 79.054749 351075.90625 80.050087 719576.125 82.540024 41271.378906 86.760963 36717.308594 92.050049 167261.609375 92.551392 203434.28125 95.049606 159542.515625 103.05471 276732.65625 105.047058 60053.441406 105.055588 210470.6875 105.070251 32068534.0 105.08165 163596.4375 105.084938 220481.71875 107.085838 449736.5 108.044693 4802331.0 109.028397 38811.878906 110.060303 704887.6875 115.925217 38906.769531 123.080452 551909.875 126.055023 78799.023438 133.064804 14919306.0 133.073166 310366.34375 136.01767 160169.09375 136.022064 132949.671875 136.039246 22520916.0 136.06076 172696.6875 137.023392 64234.75 152.034164 844877.4375 154.049774 3844245.75 162.018616 206846.375 167.085571 114739.796875 169.772934 35740.699219 170.118179 37967.070312 180.029251 164992.4375 181.087982 43813.421875 184.111435 38269.601562 194.0961 132866.9375 195.080383 234243.421875 197.083588 179749.390625 200.06926 39597.75 203.090683 33503.570312 212.106537 236290.5625 214.470291 39631.519531 240.10202 77545.578125 242.117325 301469.71875 250.087341 40093.710938 268.096527 16396446.0 286.041779 120522.453125 286.107056 20080136.0 286.173492 148975.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016292129 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2,5-dimethylbenzoic-acid (known isomers: 7; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1ccc(C)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C16H15NO4/c1-9-3-4-10(2)12(7-9)15(19)17-11-5-6-14(18)13(8-11)16(20)21/h3-8,18H,1-2H3,(H,17,19)(H,20,21) INCHIAUX=AJAUQFLQHGKVBJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292129 SCANS=10470 54.220669 4237.75 61.579941 4371.359863 79.054901 32865.308594 79.296173 4993.200195 84.081596 4353.709961 86.097069 9358.650391 91.289917 4803.709961 92.550636 16458.460938 95.049797 12061.169922 103.054413 18043.609375 105.070213 342588.53125 107.049347 6599.47998 107.598824 4412.080078 123.080528 100345.179688 123.088699 8103.089844 129.10231 100108.960938 133.064774 1981580.625 133.074371 59469.070312 133.082489 5031.25 133.085434 10211.990234 134.068954 5504.410156 135.044037 144791.171875 135.054245 5477.77002 153.01564 5999.200195 155.829285 4561.259766 158.021118 854546.125 168.274506 4716.379883 173.057205 11639.709961 176.031311 21467.550781 180.101425 22949.330078 192.10173 170494.375 237.159088 83489.59375 237.181946 9714.540039 253.166687 4674.359863 290.078613 8740.719727 308.089172 122386.539062 308.195007 10993.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016292131 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_anisic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C15H13NO5/c1-21-11-5-2-9(3-6-11)14(18)16-10-4-7-13(17)12(8-10)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20) INCHIAUX=QBOMDXYBGADNBO-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292131 SCANS=10471 51.023781 15967.549805 51.581009 11919.820312 52.821739 10651.910156 53.039539 25206.140625 55.018871 14576.740234 58.065891 114724.976562 59.380058 10968.570312 65.039383 17813.119141 67.517929 18168.279297 72.020508 29201.779297 77.039337 31093.849609 79.051178 12562.870117 79.054939 91351.742188 80.050079 329956.9375 80.656868 14811.030273 84.076286 25553.449219 84.081383 743627.375 85.076736 66587.101562 86.091599 28091.060547 86.096992 834735.0 92.05011 58323.300781 92.550667 37192.109375 93.03363 16575.810547 95.037231 17849.460938 95.049606 109672.023438 105.044899 28768.359375 105.070107 123472.929688 107.034363 95366.382812 107.049492 15155773.0 107.061272 69782.007812 107.064697 85546.28125 107.457092 12718.599609 108.04467 2366230.5 109.028572 24401.589844 109.064873 80089.796875 110.060379 410849.9375 111.044006 22010.289062 112.162468 13371.709961 123.044167 50976.96875 125.06002 64717.328125 126.055328 33572.589844 134.739838 14536.919922 135.044037 2301886.75 135.99939 17209.080078 136.0177 83450.09375 136.022141 59491.578125 136.039246 10930894.0 136.056656 58181.179688 136.060745 79140.0 137.022888 20342.490234 141.069656 17313.720703 148.039291 68125.59375 152.03389 157967.796875 154.049744 1351244.0 156.136536 30324.460938 156.149429 550906.9375 162.018402 66693.203125 169.06459 91773.4375 171.080032 26509.289062 180.029266 59877.339844 185.319656 14400.370117 186.091721 22889.900391 191.574356 13753.389648 196.076096 88461.890625 197.059509 136428.6875 199.061081 18586.179688 199.077179 23126.460938 200.070129 16914.929688 214.085892 105248.632812 224.070297 33169.601562 226.086609 16747.900391 227.069962 31408.589844 242.080276 59146.78125 244.096497 269917.4375 252.065796 35569.421875 269.998077 20898.800781 270.0159 65669.757812 270.075745 8243650.5 278.447723 15575.019531 288.019806 71162.976562 288.086243 10201811.0 288.137909 38608.121094 288.153259 66679.09375 288.208008 45426.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016292133 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_anisic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C15H13NO5/c1-21-11-5-2-9(3-6-11)14(18)16-10-4-7-13(17)12(8-10)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20) INCHIAUX=QBOMDXYBGADNBO-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292133 SCANS=10472 53.03941 3567.159912 55.618931 2753.419922 56.72794 2669.629883 58.06575 3990.590088 61.02618 2858.929932 63.023991 7114.149902 64.031799 4901.560059 72.020493 5496.040039 77.039597 10678.75 79.054779 15523.570312 80.050034 3222.22998 84.045067 6373.259766 84.081291 5901.839844 85.22084 3088.27002 86.096657 8236.5 92.026077 44862.371094 92.552727 14120.419922 94.041649 10154.849609 95.049622 106485.90625 98.060417 3008.389893 105.045052 31574.089844 105.070267 4249.640137 106.899323 3330.409912 107.049553 24503.099609 108.044746 20818.119141 109.065208 31185.080078 112.075958 66341.3125 120.021156 4474.759766 123.055351 8885.44043 123.092773 3629.51001 125.059792 149638.265625 125.069054 6797.22998 126.054993 4419.810059 126.09095 4955.390137 129.102646 5503.319824 130.065643 8353.719727 134.024124 4705.290039 135.010696 8572.30957 135.016281 18652.119141 135.022568 46956.558594 135.026962 34000.328125 135.044037 6505538.5 135.061569 23501.890625 135.065521 46722.019531 135.077484 6851.52002 135.084641 7117.330078 136.039062 58977.160156 141.065765 87152.90625 143.072662 4049.540039 144.080856 47942.949219 152.034256 42485.210938 153.041885 9355.299805 154.049652 44051.960938 162.017929 21107.380859 168.08107 15190.849609 170.096222 5420.790039 173.665237 3103.590088 180.028503 17763.480469 185.107361 12289.570312 186.091202 71425.09375 242.080963 10352.299805 243.148865 211642.578125 243.174744 5112.620117 244.097046 14150.679688 270.075897 477565.34375 288.019928 9751.830078 288.086243 1305801.25 288.206543 79526.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016292135 PEPMASS=288.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_anisic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C15H13NO5/c1-21-11-5-2-9(3-6-11)14(18)16-10-4-7-13(17)12(8-10)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20) INCHIAUX=QBOMDXYBGADNBO-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292135 SCANS=10473 51.024029 8325.990234 53.039539 11648.480469 55.666771 4011.570068 56.300171 4672.160156 56.84959 4294.069824 63.02401 7881.879883 65.039337 5960.839844 77.038857 35450.070312 79.054878 256475.40625 79.059624 9163.919922 80.050079 12204.780273 81.034042 4654.459961 82.16555 5049.890137 84.081306 19707.609375 86.097038 14254.990234 88.209671 5964.100098 91.05481 18004.650391 92.548927 10270.5 92.553917 6510.450195 94.041847 7057.350098 95.049637 97343.828125 105.044937 30153.210938 105.07029 7649.669922 106.029022 22330.740234 106.5849 4736.850098 107.049461 696578.875 108.044617 94051.34375 109.053978 7224.97998 109.065102 359600.875 112.075592 7115.660156 119.060692 6771.819824 123.044159 177567.625 125.059769 295002.6875 125.069077 11519.509766 126.055161 8831.540039 130.086197 25574.25 133.06459 12714.700195 134.023392 26468.759766 135.010422 14069.580078 135.016617 20503.320312 135.022644 73482.882812 135.026947 53014.238281 135.044037 9146493.0 135.06163 22766.279297 135.065613 50604.121094 136.02858 4840.600098 136.0392 400971.75 137.023682 9107.860352 152.034103 712238.4375 154.049377 54370.148438 156.149994 8069.259766 162.018448 97584.65625 180.028946 182568.8125 196.075211 5550.549805 200.069 6450.02002 214.085175 8145.290039 242.080734 15696.290039 244.097 36476.570312 270.01535 9034.099609 270.075775 1171944.5 288.020538 17473.019531 288.086151 2640178.75 END IONS BEGIN IONS TITLE=CCMSLIB00016292137 PEPMASS=288.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_anisic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C15H13NO5/c1-21-11-5-2-9(3-6-11)14(18)16-10-4-7-13(17)12(8-10)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20) INCHIAUX=QBOMDXYBGADNBO-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292137 SCANS=10474 50.384819 4862.180176 51.682571 6700.589844 53.039398 17835.689453 55.018749 9858.299805 58.063599 5897.02002 58.066059 48003.328125 69.539757 6606.899902 79.054817 21451.890625 80.050117 591552.5625 81.03421 8567.480469 84.044891 32632.550781 84.081398 250627.140625 85.076599 25483.419922 86.097023 321942.78125 92.050034 23527.980469 92.548698 23057.269531 95.037041 142657.359375 98.060364 20924.810547 100.076088 24294.740234 103.123093 10162.94043 105.07032 51556.25 107.049583 34168.921875 108.044724 2292125.25 112.075989 394959.96875 126.055023 374455.375 126.091347 19061.380859 129.102142 24934.619141 130.065491 54389.421875 135.032349 9229.25 135.044312 38287.171875 135.993759 13316.070312 136.017471 94175.328125 136.021835 48292.488281 136.039276 13217803.0 136.056396 99426.960938 136.060822 99176.890625 136.067291 41691.5 136.079651 19657.189453 144.080734 273768.125 144.08905 5637.77002 153.042007 123905.046875 154.049759 1814640.125 156.149551 166213.21875 158.096375 31926.439453 168.08049 117381.007812 170.095963 26653.740234 184.086227 9793.849609 185.107727 75879.257812 186.091202 416669.375 186.10495 8517.639648 201.391708 8878.469727 215.458939 9345.049805 230.104675 9092.129883 242.080704 13575.129883 243.148941 1424736.375 281.217773 8531.450195 288.086304 112983.703125 288.206665 569797.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016292139 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_anisic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C15H13NO5/c1-21-11-5-2-9(3-6-11)14(18)16-10-4-7-13(17)12(8-10)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20) INCHIAUX=QBOMDXYBGADNBO-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292139 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292139 SCANS=10475 53.039341 29457.810547 63.023941 48331.921875 64.031693 48051.421875 77.039467 125760.59375 78.015083 30417.0 79.05481 124376.226562 91.168213 30962.130859 92.026016 322795.25 92.547363 98451.390625 92.553886 109301.023438 94.041771 58724.988281 95.049591 642079.5625 96.478302 28988.859375 105.045174 230065.59375 106.028893 45031.230469 107.049667 70914.429688 109.065208 269144.59375 125.059776 1330077.5 135.004074 51545.199219 135.022522 485187.6875 135.026886 304319.9375 135.044037 60702668.0 135.061523 194857.09375 135.065521 377160.8125 135.072006 130791.507812 136.038605 37802.589844 137.023483 32925.878906 152.034088 462811.15625 153.034653 176675.21875 162.018784 171320.75 180.028946 138981.6875 194.421921 28943.880859 216.065552 66961.476562 231.216385 41559.621094 242.08049 90124.351562 244.09642 111822.90625 270.075745 5612150.5 288.086243 10565435.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292141 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-(4-isobutylphenyl)propionic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C20H23NO4/c1-12(2)10-14-4-6-15(7-5-14)13(3)19(23)21-16-8-9-18(22)17(11-16)20(24)25/h4-9,11-13,22H,10H2,1-3H3,(H,21,23)(H,24,25) INCHIAUX=QICZKAXJURVRDJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:3143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292141 SCANS=10476 51.0242 5316.330078 51.34462 4100.529785 53.039509 5599.879883 54.794739 4850.22998 55.055099 5946.279785 57.067921 7435.879883 57.07074 226895.828125 60.009449 4184.009766 60.166241 4383.640137 65.039513 5446.069824 69.070618 6178.850098 77.039688 15275.80957 79.054916 15745.549805 80.050034 53356.75 80.186829 4955.450195 82.035233 4906.850098 85.54068 14362.009766 91.048943 12344.839844 91.054703 291248.59375 92.050003 21753.039062 92.547127 11036.120117 92.553307 15100.009766 93.069992 5554.399902 103.054489 12419.580078 104.062073 10844.929688 105.070213 1274899.875 106.065643 10619.919922 107.085533 13155.290039 108.038803 7466.850098 108.044647 343405.15625 109.028748 8701.519531 110.052612 7162.660156 110.060226 156218.359375 115.054962 12995.19043 117.070061 209824.625 118.077766 101931.453125 119.049049 22732.949219 119.085663 2349242.75 119.103104 16679.560547 121.064857 11129.709961 122.060013 6987.370117 126.054382 11357.900391 131.08548 29317.119141 133.064865 100047.132812 133.10141 46522.828125 134.060028 41637.121094 136.017456 15000.860352 136.0392 1997487.25 136.074738 28698.779297 138.054764 24468.859375 154.049698 577302.0625 159.11676 454265.65625 160.143463 6374.660156 161.072449 18980.580078 161.096573 42761.101562 161.104355 124200.25 161.110138 110319.070312 161.132324 17856562.0 161.154053 82177.039062 161.16037 116095.632812 161.168503 37601.980469 161.184021 17160.699219 162.018799 21935.880859 162.054367 57206.71875 164.070465 50315.410156 174.066971 30985.300781 180.065598 51007.039062 189.127457 5900.399902 190.050049 24120.919922 194.096344 6303.370117 208.060349 56155.75 210.067139 6491.890137 224.082825 7938.279785 242.117981 13372.469727 250.086426 11213.55957 268.095886 75512.796875 268.168091 6519.759766 270.111084 11882.490234 286.107117 156470.875 296.164703 13857.349609 298.179443 80778.289062 306.146423 15697.469727 324.158875 1818724.625 342.059418 16767.390625 342.082794 43432.609375 342.100128 31337.570312 342.169464 6496845.5 342.237 33225.738281 342.25531 44091.78125 342.281219 17036.5 342.328644 8833.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016292143 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-(4-isobutylphenyl)propionic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)Cc1ccc(C(C)C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C20H23NO4/c1-12(2)10-14-4-6-15(7-5-14)13(3)19(23)21-16-8-9-18(22)17(11-16)20(24)25/h4-9,11-13,22H,10H2,1-3H3,(H,21,23)(H,24,25) INCHIAUX=QICZKAXJURVRDJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:3871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292143 SCANS=10477 50.510601 1166.959961 58.870361 1232.920044 60.225201 1263.290039 63.050499 1359.030029 65.164772 1280.209961 65.172577 1562.290039 66.458992 1121.869995 68.149406 1415.869995 72.136879 1282.52002 91.762337 1401.869995 92.552132 2826.929932 95.086067 1524.26001 99.476433 1336.869995 103.770767 1400.339966 105.069679 2775.22998 111.929893 1409.939941 118.180222 1683.47998 119.085297 4041.719971 123.132843 1347.140015 136.038895 3920.949951 143.33989 1333.689941 154.050171 1599.51001 161.132309 42998.398438 176.610992 1324.180054 239.275284 1569.060059 324.157715 4028.52002 342.169739 21118.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016292145 PEPMASS=316.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1-adamantanecarboxylic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1O INCHI=InChI=1S/C18H21NO4/c20-15-2-1-13(6-14(15)16(21)22)19-17(23)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12,20H,3-5,7-9H2,(H,19,23)(H,21,22) INCHIAUX=HPFLIFLXHKNKBJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292145 SCANS=10478 55.924099 2643.73999 58.495201 2633.580078 61.604809 2802.51001 67.055077 8490.459961 77.039169 3938.97998 79.036942 10357.839844 79.054916 33173.480469 80.050056 4610.009766 81.070389 9172.120117 90.918518 3273.169922 91.05497 6943.399902 92.548798 18309.509766 92.55513 7333.169922 93.070419 61382.171875 107.085747 66828.257812 107.092346 4832.5 107.587151 2880.350098 108.044647 42115.5 116.081619 2789.820068 135.083374 6813.100098 135.089386 8867.490234 135.095444 36610.210938 135.099762 31303.189453 135.116806 4550154.5 135.133911 22237.560547 135.138336 30173.130859 135.144348 12539.830078 136.039154 107576.148438 136.119781 3120.389893 154.049774 271772.0625 163.113083 6794.629883 244.204453 3840.290039 270.148834 6547.200195 272.165222 15490.879883 288.159027 56294.109375 298.143402 539708.25 316.055511 9387.860352 316.077637 31562.980469 316.092926 26817.599609 316.153961 4151634.0 316.215302 21522.820312 316.230865 27308.060547 316.252716 9289.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016292147 PEPMASS=338.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1-adamantanecarboxylic-acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1O INCHI=InChI=1S/C18H21NO4/c20-15-2-1-13(6-14(15)16(21)22)19-17(23)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12,20H,3-5,7-9H2,(H,19,23)(H,21,22) INCHIAUX=HPFLIFLXHKNKBJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292147 SCANS=10479 58.066002 2939.320068 59.0112 1398.150024 60.924938 1469.810059 68.814331 1795.550049 75.453232 1457.349976 79.05481 5058.660156 86.096878 6127.890137 92.550148 4075.889893 93.070442 8300.139648 95.049278 2469.090088 105.044373 1856.619995 107.086113 9014.269531 107.519478 1525.050049 109.065079 3801.659912 110.264038 1568.420044 113.348846 1772.859985 117.142197 1504.910034 122.036377 1704.880005 125.060043 4121.350098 129.10228 74292.492188 135.055008 3763.72998 135.095474 2881.870117 135.116821 580411.875 135.124481 11095.820312 147.645432 1848.800049 158.021179 457843.78125 158.048203 2237.030029 164.069824 3886.77002 165.05452 244534.90625 168.041519 4670.850098 176.03183 8709.849609 177.807632 1833.589966 192.065857 2591.889893 192.101486 4026.959961 199.04715 2138.429932 203.104202 13448.799805 207.088791 9533.450195 210.112274 30199.380859 222.112305 162244.21875 267.170074 53183.320312 293.149323 3183.620117 297.579529 1679.849976 310.140717 4910.779785 338.135834 241137.25 338.203033 6315.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016292150 PEPMASS=333.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_1-adamantanecarboxylic-acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1O INCHI=InChI=1S/C18H21NO4/c20-15-2-1-13(6-14(15)16(21)22)19-17(23)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12,20H,3-5,7-9H2,(H,19,23)(H,21,22) INCHIAUX=HPFLIFLXHKNKBJ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292150 SCANS=10480 53.039871 2195.51001 55.055431 3508.780029 64.764107 1806.680054 67.055237 4380.709961 77.039513 3628.540039 79.054764 20229.609375 79.929413 1906.180054 80.050163 5382.169922 81.070259 3792.02002 91.054527 4923.379883 92.549843 9869.240234 93.070419 24890.029297 94.678841 2231.610107 95.049728 3193.649902 105.070976 1869.47998 106.532562 2030.949951 107.085823 26571.720703 108.044792 33890.929688 126.054497 2493.689941 135.077332 4684.540039 135.083252 5429.779785 135.089066 10998.459961 135.095398 32609.230469 135.099655 23348.019531 135.116837 4713924.0 135.13385 30659.779297 135.138214 34228.308594 135.144318 11640.669922 135.150284 5446.209961 135.157532 4400.390137 135.161057 3817.149902 136.03923 193584.140625 153.009933 3568.629883 154.049759 277907.875 163.111771 15158.280273 176.14325 2752.080078 180.122055 4153.939941 180.138168 105691.5625 190.145782 1892.22998 230.929871 2465.790039 280.591858 2125.02002 287.986633 4487.209961 288.158997 50848.449219 316.154083 142123.953125 316.191925 5100.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016292152 PEPMASS=275.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-hydroxy-nicotinic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)c2cccnc2O)ccc1O INCHI=InChI=1S/C13H10N2O5/c16-10-4-3-7(6-9(10)13(19)20)15-12(18)8-2-1-5-14-11(8)17/h1-6,16H,(H,14,17)(H,15,18)(H,19,20) INCHIAUX=MCHSCEBSKXWEIS-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292152 SCANS=10481 54.03471 23058.820312 54.35923 6086.77002 55.72287 5192.350098 56.050449 8029.290039 56.558842 5784.669922 63.964958 5823.350098 64.132179 5532.120117 66.03466 12286.549805 67.042267 13072.160156 69.2612 4850.399902 77.02684 8228.349609 79.018463 6358.169922 79.042374 15049.009766 80.050034 22909.849609 80.656273 6283.120117 82.005547 25339.980469 84.04464 9213.669922 92.552528 29566.259766 94.029129 164020.953125 94.375298 6169.589844 95.032089 5846.060059 95.03698 340941.5 105.021339 18236.800781 105.210243 6085.759766 107.036858 22586.689453 108.044731 140907.78125 111.031563 6225.629883 112.039528 167995.96875 122.000343 13978.870117 122.005371 37469.589844 122.023773 5808394.5 122.033241 124103.28125 122.037567 40508.449219 122.042419 36369.199219 122.058456 10665.790039 123.091599 24156.359375 125.047203 23665.109375 126.054909 21090.339844 127.026421 272512.09375 128.643799 6133.459961 130.06517 6117.970215 135.031448 93024.65625 136.039185 1183632.125 137.010666 7821.069824 139.229538 6386.620117 140.034058 524390.75 141.524872 6315.899902 145.039795 58467.71875 153.04187 659070.1875 153.05484 14444.429688 154.049683 870682.125 185.070755 13820.599609 186.056137 6293.359863 201.065796 18102.429688 202.096405 33962.449219 213.102112 56646.449219 257.054932 87509.75 257.091614 53152.679688 272.273041 6986.029785 275.065765 2638495.75 275.128479 17479.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016292154 PEPMASS=275.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-hydroxy-nicotinic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)c2cccnc2O)ccc1O INCHI=InChI=1S/C13H10N2O5/c16-10-4-3-7(6-9(10)13(19)20)15-12(18)8-2-1-5-14-11(8)17/h1-6,16H,(H,14,17)(H,15,18)(H,19,20) INCHIAUX=MCHSCEBSKXWEIS-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292154 SCANS=10482 53.061581 6024.399902 54.808849 5537.149902 62.61063 5709.319824 64.262947 14955.360352 66.034828 6112.629883 68.76561 9054.740234 80.013763 7933.930176 80.050163 56675.410156 81.034111 60779.949219 86.856194 6116.310059 92.548157 8811.110352 92.553253 9528.990234 94.029091 62543.699219 95.036957 42684.109375 96.044983 36716.121094 106.029091 22408.359375 108.044724 278352.03125 108.052063 15469.780273 109.028641 34516.199219 110.060303 28964.449219 112.039642 57934.820312 118.065323 12154.650391 121.039513 35797.871094 122.005272 35501.628906 122.023773 4850209.5 122.057968 9458.030273 123.055344 27277.869141 123.091499 10594.919922 124.039482 9529.870117 126.055077 26832.240234 127.026337 19836.460938 127.038193 9225.019531 129.102448 11173.910156 130.06514 22343.5 134.02356 17746.820312 134.060059 13483.799805 135.032593 6903.870117 136.028412 17759.439453 136.0392 623037.1875 137.023239 90764.242188 140.049927 8969.69043 141.06604 20477.369141 145.07605 58172.519531 146.059998 32031.490234 152.034195 80206.757812 154.049606 66641.242188 155.060394 48277.480469 156.044418 27409.589844 158.059982 9627.429688 159.055069 16441.429688 160.039459 15537.450195 162.018402 78386.476562 162.054474 11732.339844 167.059708 7165.879883 171.055618 10889.610352 173.070847 131974.953125 174.054459 46916.410156 175.049957 6991.339844 183.055115 74517.273438 184.038773 49631.410156 185.071106 19073.710938 186.054657 19387.220703 187.049164 7897.939941 189.065674 129894.453125 195.055496 25101.269531 200.0578 9103.620117 201.065674 392169.625 202.049561 88391.429688 202.096512 13163.150391 211.050247 42840.5 212.034073 40104.890625 213.065521 58274.699219 215.044403 16158.450195 228.052902 17214.289062 229.060501 323319.1875 231.076279 56115.839844 233.056946 9530.219727 239.045319 11970.429688 256.998993 49114.730469 257.010773 35077.710938 257.055237 6647069.0 257.100067 38096.601562 257.111084 43453.511719 257.127625 17238.259766 275.065765 2313298.5 275.14563 10849.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016292156 PEPMASS=275.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-hydroxy-nicotinic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)c2cccnc2O)ccc1O INCHI=InChI=1S/C13H10N2O5/c16-10-4-3-7(6-9(10)13(19)20)15-12(18)8-2-1-5-14-11(8)17/h1-6,16H,(H,14,17)(H,15,18)(H,19,20) INCHIAUX=MCHSCEBSKXWEIS-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292156 SCANS=10483 53.263271 4121.870117 54.50425 4125.859863 56.050301 9025.519531 66.034828 6598.060059 66.304443 4096.180176 67.018547 8073.419922 76.527321 5009.580078 80.050056 14762.679688 80.720627 4544.759766 84.044952 24195.630859 92.547417 8944.790039 92.552971 8095.850098 94.029251 18600.570312 95.036812 7778.629883 108.04464 29688.689453 112.039574 497535.40625 121.028732 23252.320312 122.023773 400643.84375 122.033249 34185.480469 126.054993 12005.120117 136.03923 555660.75 137.042526 12805.469727 139.99231 7117.649902 140.005386 13139.150391 140.011505 52260.03125 140.01622 45123.238281 140.034103 7024188.5 140.051697 32186.820312 140.056915 42590.070312 140.063431 15388.30957 142.038269 16563.220703 154.050079 10447.769531 155.060379 107121.34375 167.060287 8091.399902 183.055176 209969.328125 195.054688 22349.050781 201.066696 7214.080078 210.154602 5038.27002 211.049973 298134.28125 221.516861 4349.100098 229.06102 7473.160156 230.044022 7311.290039 236.463455 4914.549805 239.044739 650670.8125 256.999084 16511.699219 257.055267 2171766.0 257.111115 14936.580078 275.03421 9032.320312 275.065765 328143.1875 281.292755 4421.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016292158 PEPMASS=260.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-pyridazinecarboxylic-acid (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccnnc1 INCHI=InChI=1S/C12H9N3O4/c16-10-2-1-8(5-9(10)12(18)19)15-11(17)7-3-4-13-14-6-7/h1-6,16H,(H,15,17)(H,18,19) INCHIAUX=SFPFXIKAIPEYLV-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292158 SCANS=10484 54.03503 8151.689941 58.95713 6911.660156 60.513359 21647.269531 65.015999 12704.299805 66.884361 6650.330078 67.995583 7324.02002 79.029999 14900.650391 79.042511 14349.769531 80.033028 16867.099609 80.037537 502694.1875 81.034187 17135.730469 81.045372 90355.5 88.082718 8042.040039 92.546043 12525.429688 92.552452 39445.570312 97.040359 13639.44043 103.055183 31235.599609 104.050201 26304.849609 105.045898 8757.330078 106.029556 22975.140625 106.040604 10745.900391 107.013817 8915.299805 107.024292 175244.5 107.037216 32066.550781 107.048347 19159.789062 108.021057 10439.389648 108.032173 338173.84375 108.04377 8826.80957 109.029053 22687.689453 109.04007 9643.230469 112.027046 247340.921875 115.054993 33489.019531 116.05014 36181.769531 125.047592 13952.679688 130.065216 98621.171875 131.049744 31731.740234 131.060318 193736.296875 131.069519 14756.419922 132.044937 34569.070312 134.024017 37171.140625 134.047852 11361.070312 134.060532 15627.660156 135.031616 76226.671875 136.039734 11104.830078 137.023575 17577.740234 140.049927 11447.480469 141.0448 10922.839844 141.05719 18483.210938 142.053665 12454.900391 142.065506 33177.390625 143.060287 180952.8125 143.071167 10270.959961 144.044876 12543.530273 144.055679 13869.080078 144.068863 8766.839844 145.039948 33049.328125 146.024246 13714.730469 146.071442 10339.530273 149.197128 8430.139648 152.034515 29451.580078 153.042007 419627.09375 153.05484 13773.299805 155.059784 50510.289062 156.055801 23513.169922 157.052231 16961.429688 157.063797 33363.351562 158.060043 99671.929688 158.071701 210264.78125 159.055099 283805.6875 160.039551 47427.5 160.050751 11692.120117 168.043671 19885.970703 168.056564 24309.179688 169.039246 55521.960938 169.062866 11945.5 170.04863 10642.200195 170.071075 293626.4375 171.055161 110939.710938 172.039352 23052.490234 172.063293 15484.94043 174.066833 22634.710938 180.055466 9072.700195 181.039993 25452.910156 185.058456 89174.023438 186.066666 1661276.625 187.050079 180234.765625 187.065063 11704.280273 188.046066 35945.640625 196.051025 13561.830078 197.034698 44965.089844 197.056885 8327.549805 198.046555 13104.849609 198.050583 10028.030273 198.066025 802339.0625 199.049957 51693.839844 200.043533 16569.029297 200.059708 17775.619141 214.045471 42949.261719 214.060837 2222930.0 214.10376 23520.080078 215.04483 220626.1875 215.106415 16554.240234 232.071396 146757.078125 241.989517 23718.830078 242.004456 69443.023438 242.014694 55233.089844 242.055679 9867125.0 242.096603 60384.371094 242.10701 74204.640625 242.121552 21258.589844 242.135696 12349.650391 260.009613 28241.890625 260.066284 5147426.0 260.110016 33894.25 260.123901 34357.628906 260.168488 11256.219727 263.094482 8457.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016292160 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-hydroxy-phenylacetic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Cc1ccc(O)cc1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H13NO5/c17-11-4-1-9(2-5-11)7-14(19)16-10-3-6-13(18)12(8-10)15(20)21/h1-6,8,17-18H,7H2,(H,16,19)(H,20,21) INCHIAUX=BDFYJFNMSKNTOZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292160 SCANS=10485 51.023781 15967.549805 51.581009 11919.820312 52.821739 10651.910156 53.039539 25206.140625 55.018871 14576.740234 58.065891 114724.976562 59.380058 10968.570312 65.039383 17813.119141 67.517929 18168.279297 72.020508 29201.779297 77.039337 31093.849609 79.051178 12562.870117 79.054939 91351.742188 80.050079 329956.9375 80.656868 14811.030273 84.076286 25553.449219 84.081383 743627.375 85.076736 66587.101562 86.091599 28091.060547 86.096992 834735.0 92.05011 58323.300781 92.550667 37192.109375 93.03363 16575.810547 95.037231 17849.460938 95.049606 109672.023438 105.044899 28768.359375 105.070107 123472.929688 107.034363 95366.382812 107.049492 15155773.0 107.061272 69782.007812 107.064697 85546.28125 107.457092 12718.599609 108.04467 2366230.5 109.028572 24401.589844 109.064873 80089.796875 110.060379 410849.9375 111.044006 22010.289062 112.162468 13371.709961 123.044167 50976.96875 125.06002 64717.328125 126.055328 33572.589844 134.739838 14536.919922 135.044037 2301886.75 135.99939 17209.080078 136.0177 83450.09375 136.022141 59491.578125 136.039246 10930894.0 136.056656 58181.179688 136.060745 79140.0 137.022888 20342.490234 141.069656 17313.720703 148.039291 68125.59375 152.03389 157967.796875 154.049744 1351244.0 156.136536 30324.460938 156.149429 550906.9375 162.018402 66693.203125 169.06459 91773.4375 171.080032 26509.289062 180.029266 59877.339844 185.319656 14400.370117 186.091721 22889.900391 191.574356 13753.389648 196.076096 88461.890625 197.059509 136428.6875 199.061081 18586.179688 199.077179 23126.460938 200.070129 16914.929688 214.085892 105248.632812 224.070297 33169.601562 226.086609 16747.900391 227.069962 31408.589844 242.080276 59146.78125 244.096497 269917.4375 252.065796 35569.421875 269.998077 20898.800781 270.0159 65669.757812 270.075745 8243650.5 278.447723 15575.019531 288.019806 71162.976562 288.086243 10201811.0 288.137909 38608.121094 288.153259 66679.09375 288.208008 45426.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016292162 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-hydroxy-phenylacetic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Cc1ccc(O)cc1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H13NO5/c17-11-4-1-9(2-5-11)7-14(19)16-10-3-6-13(18)12(8-10)15(20)21/h1-6,8,17-18H,7H2,(H,16,19)(H,20,21) INCHIAUX=BDFYJFNMSKNTOZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292162 SCANS=10486 53.03941 3567.159912 55.618931 2753.419922 56.72794 2669.629883 58.06575 3990.590088 61.02618 2858.929932 63.023991 7114.149902 64.031799 4901.560059 72.020493 5496.040039 77.039597 10678.75 79.054779 15523.570312 80.050034 3222.22998 84.045067 6373.259766 84.081291 5901.839844 85.22084 3088.27002 86.096657 8236.5 92.026077 44862.371094 92.552727 14120.419922 94.041649 10154.849609 95.049622 106485.90625 98.060417 3008.389893 105.045052 31574.089844 105.070267 4249.640137 106.899323 3330.409912 107.049553 24503.099609 108.044746 20818.119141 109.065208 31185.080078 112.075958 66341.3125 120.021156 4474.759766 123.055351 8885.44043 123.092773 3629.51001 125.059792 149638.265625 125.069054 6797.22998 126.054993 4419.810059 126.09095 4955.390137 129.102646 5503.319824 130.065643 8353.719727 134.024124 4705.290039 135.010696 8572.30957 135.016281 18652.119141 135.022568 46956.558594 135.026962 34000.328125 135.044037 6505538.5 135.061569 23501.890625 135.065521 46722.019531 135.077484 6851.52002 135.084641 7117.330078 136.039062 58977.160156 141.065765 87152.90625 143.072662 4049.540039 144.080856 47942.949219 152.034256 42485.210938 153.041885 9355.299805 154.049652 44051.960938 162.017929 21107.380859 168.08107 15190.849609 170.096222 5420.790039 173.665237 3103.590088 180.028503 17763.480469 185.107361 12289.570312 186.091202 71425.09375 242.080963 10352.299805 243.148865 211642.578125 243.174744 5112.620117 244.097046 14150.679688 270.075897 477565.34375 288.019928 9751.830078 288.086243 1305801.25 288.206543 79526.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016292164 PEPMASS=288.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-hydroxy-phenylacetic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Cc1ccc(O)cc1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H13NO5/c17-11-4-1-9(2-5-11)7-14(19)16-10-3-6-13(18)12(8-10)15(20)21/h1-6,8,17-18H,7H2,(H,16,19)(H,20,21) INCHIAUX=BDFYJFNMSKNTOZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292164 SCANS=10487 51.024029 8325.990234 53.039539 11648.480469 55.666771 4011.570068 56.300171 4672.160156 56.84959 4294.069824 63.02401 7881.879883 65.039337 5960.839844 77.038857 35450.070312 79.054878 256475.40625 79.059624 9163.919922 80.050079 12204.780273 81.034042 4654.459961 82.16555 5049.890137 84.081306 19707.609375 86.097038 14254.990234 88.209671 5964.100098 91.05481 18004.650391 92.548927 10270.5 92.553917 6510.450195 94.041847 7057.350098 95.049637 97343.828125 105.044937 30153.210938 105.07029 7649.669922 106.029022 22330.740234 106.5849 4736.850098 107.049461 696578.875 108.044617 94051.34375 109.053978 7224.97998 109.065102 359600.875 112.075592 7115.660156 119.060692 6771.819824 123.044159 177567.625 125.059769 295002.6875 125.069077 11519.509766 126.055161 8831.540039 130.086197 25574.25 133.06459 12714.700195 134.023392 26468.759766 135.010422 14069.580078 135.016617 20503.320312 135.022644 73482.882812 135.026947 53014.238281 135.044037 9146493.0 135.06163 22766.279297 135.065613 50604.121094 136.02858 4840.600098 136.0392 400971.75 137.023682 9107.860352 152.034103 712238.4375 154.049377 54370.148438 156.149994 8069.259766 162.018448 97584.65625 180.028946 182568.8125 196.075211 5550.549805 200.069 6450.02002 214.085175 8145.290039 242.080734 15696.290039 244.097 36476.570312 270.01535 9034.099609 270.075775 1171944.5 288.020538 17473.019531 288.086151 2640178.75 END IONS BEGIN IONS TITLE=CCMSLIB00016292166 PEPMASS=288.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-hydroxy-phenylacetic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Cc1ccc(O)cc1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H13NO5/c17-11-4-1-9(2-5-11)7-14(19)16-10-3-6-13(18)12(8-10)15(20)21/h1-6,8,17-18H,7H2,(H,16,19)(H,20,21) INCHIAUX=BDFYJFNMSKNTOZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292166 SCANS=10488 50.384819 4862.180176 51.682571 6700.589844 53.039398 17835.689453 55.018749 9858.299805 58.063599 5897.02002 58.066059 48003.328125 69.539757 6606.899902 79.054817 21451.890625 80.050117 591552.5625 81.03421 8567.480469 84.044891 32632.550781 84.081398 250627.140625 85.076599 25483.419922 86.097023 321942.78125 92.050034 23527.980469 92.548698 23057.269531 95.037041 142657.359375 98.060364 20924.810547 100.076088 24294.740234 103.123093 10162.94043 105.07032 51556.25 107.049583 34168.921875 108.044724 2292125.25 112.075989 394959.96875 126.055023 374455.375 126.091347 19061.380859 129.102142 24934.619141 130.065491 54389.421875 135.032349 9229.25 135.044312 38287.171875 135.993759 13316.070312 136.017471 94175.328125 136.021835 48292.488281 136.039276 13217803.0 136.056396 99426.960938 136.060822 99176.890625 136.067291 41691.5 136.079651 19657.189453 144.080734 273768.125 144.08905 5637.77002 153.042007 123905.046875 154.049759 1814640.125 156.149551 166213.21875 158.096375 31926.439453 168.08049 117381.007812 170.095963 26653.740234 184.086227 9793.849609 185.107727 75879.257812 186.091202 416669.375 186.10495 8517.639648 201.391708 8878.469727 215.458939 9345.049805 230.104675 9092.129883 242.080704 13575.129883 243.148941 1424736.375 281.217773 8531.450195 288.086304 112983.703125 288.206665 569797.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016292168 PEPMASS=288.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-hydroxy-phenylacetic-acid (known isomers: 3; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Cc1ccc(O)cc1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H13NO5/c17-11-4-1-9(2-5-11)7-14(19)16-10-3-6-13(18)12(8-10)15(20)21/h1-6,8,17-18H,7H2,(H,16,19)(H,20,21) INCHIAUX=BDFYJFNMSKNTOZ-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292168 SCANS=10489 53.039341 29457.810547 63.023941 48331.921875 64.031693 48051.421875 77.039467 125760.59375 78.015083 30417.0 79.05481 124376.226562 91.168213 30962.130859 92.026016 322795.25 92.547363 98451.390625 92.553886 109301.023438 94.041771 58724.988281 95.049591 642079.5625 96.478302 28988.859375 105.045174 230065.59375 106.028893 45031.230469 107.049667 70914.429688 109.065208 269144.59375 125.059776 1330077.5 135.004074 51545.199219 135.022522 485187.6875 135.026886 304319.9375 135.044037 60702668.0 135.061523 194857.09375 135.065521 377160.8125 135.072006 130791.507812 136.038605 37802.589844 137.023483 32925.878906 152.034088 462811.15625 153.034653 176675.21875 162.018784 171320.75 180.028946 138981.6875 194.421921 28943.880859 216.065552 66961.476562 231.216385 41559.621094 242.08049 90124.351562 244.09642 111822.90625 270.075745 5612150.5 288.086243 10565435.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292170 PEPMASS=413.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-iodo-5-methoxybenzoic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COc1ccc(I)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C15H12INO5/c1-22-9-3-4-12(16)10(7-9)14(19)17-8-2-5-13(18)11(6-8)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=QAEINRDCVZFCGH-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292170 SCANS=10490 63.024052 11450.709961 65.233971 16740.300781 66.166367 8981.009766 76.0317 9240.160156 77.039467 9730.740234 78.042473 16264.360352 78.047043 345049.0625 79.018562 9453.570312 79.054848 24579.75 81.034203 12162.80957 92.026237 69846.953125 92.552223 54561.738281 94.041779 57508.089844 95.049538 180110.21875 104.410789 10307.099609 105.033699 12211.519531 105.045113 56961.980469 106.041603 123519.273438 107.049309 47290.960938 108.05761 10712.589844 110.735657 9044.19043 124.051979 1285217.0 125.059753 920759.0625 125.073242 13952.269531 125.292717 9872.25 129.102692 15471.679688 134.036407 13249.650391 135.02269 53588.699219 135.026932 47589.300781 135.044006 7254146.0 135.053329 263975.65625 135.061554 21769.539062 135.06546 42949.828125 140.221085 8827.400391 152.034042 109379.328125 154.025894 31433.820312 162.018524 46800.390625 167.63028 10036.650391 170.059433 39054.671875 180.029068 12077.969727 198.054825 65158.351562 201.078217 31280.330078 204.950806 36035.230469 211.061356 15142.450195 212.070694 36064.800781 213.077698 83948.40625 217.902573 6511.279785 217.921921 465886.875 219.938904 12363.990234 220.945251 163481.015625 226.050217 36356.550781 230.94075 119413.09375 232.947052 20355.800781 238.049591 28631.589844 240.065079 57896.679688 241.073288 145907.25 243.049957 9907.05957 243.088577 23705.419922 244.097504 16172.360352 250.956207 144950.1875 252.064758 17503.070312 256.060028 31945.189453 260.883362 50877.410156 260.940277 6767683.0 260.998077 38101.921875 268.05954 93975.140625 269.068695 70272.242188 287.012604 13932.469727 287.078339 3263952.25 395.971985 520579.15625 413.901276 15408.040039 413.982727 935849.9375 429.393829 10020.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016292172 PEPMASS=276.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_fluorobenzoic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)c2ccccc2F)ccc1O INCHI=InChI=1S/C14H10FNO4/c15-11-4-2-1-3-9(11)13(18)16-8-5-6-12(17)10(7-8)14(19)20/h1-7,17H,(H,16,18)(H,19,20) INCHIAUX=NOPKZRLWYXDHLU-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292172 SCANS=10491 51.997711 1877.469971 52.757469 1660.199951 54.486309 2012.579956 56.811481 1703.810059 61.653 1584.540039 62.664028 1725.569946 62.727741 1869.76001 62.920052 1622.390015 64.512787 2205.300049 69.015137 3883.639893 71.029953 3146.649902 75.023827 6487.359863 77.963242 1917.290039 79.054993 1746.180054 81.033928 4097.899902 89.521606 2168.370117 92.550003 16009.709961 95.030067 11621.410156 108.044487 3586.179932 111.044228 2316.570068 113.03997 49674.128906 114.091652 7597.25 116.3311 2153.199951 122.989532 3601.699951 123.005447 17432.5 123.02417 2673072.5 123.034157 62754.789062 123.038673 14074.969727 123.054977 19083.910156 130.065094 8025.459961 134.023636 3957.370117 136.03923 23144.519531 137.022614 3055.23999 141.056992 2786.27002 141.065674 189585.34375 141.082047 3332.110107 142.068909 4174.580078 144.08046 10473.570312 152.033951 17253.019531 158.095993 4554.299805 168.080551 9099.669922 174.075836 10784.370117 175.079117 16681.230469 185.173141 2845.610107 186.078033 1904.420044 186.091171 140914.21875 202.066528 9887.799805 204.043961 2694.709961 214.065536 3705.949951 230.06076 34094.589844 230.929108 3357.330078 231.148438 19633.720703 232.076523 47208.878906 258.055725 756860.5 258.112 4610.390137 275.985474 7106.040039 276.004669 6391.52002 276.066284 1154271.875 END IONS BEGIN IONS TITLE=CCMSLIB00016292174 PEPMASS=306.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-chloro-6-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(Cl)c1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-3-2-4-11(16)13(8)14(19)17-9-5-6-12(18)10(7-9)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=UOUSWJLRJJSVHC-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292174 SCANS=10492 56.014118 1999.119995 58.065941 10639.129883 63.023762 2178.899902 64.89579 1623.819946 65.039192 2408.110107 72.045242 2902.320068 79.054733 3442.459961 80.050049 33439.070312 84.081291 12746.719727 86.097054 29601.929688 89.039047 10392.219727 90.047318 2327.899902 92.549973 3883.030029 99.000008 4273.910156 103.054642 2182.600098 105.070221 44594.21875 107.049133 2858.449951 107.086098 4753.839844 108.044724 151348.328125 108.055527 2628.080078 110.060272 2113.580078 123.043968 4243.589844 123.080681 15529.269531 125.015373 309762.0 125.059982 10843.019531 126.054993 7920.870117 127.011833 3323.850098 129.10228 336953.25 129.122635 2666.429932 132.080795 9166.709961 133.064804 541009.625 133.073547 12200.5 134.023346 2719.649902 134.096695 3604.850098 135.045151 4475.120117 135.055389 5637.75 135.517685 2028.400024 136.039337 71855.101562 136.049713 4549.879883 141.010162 37375.039062 143.025894 39925.320312 152.034195 66132.632812 152.043365 1788.939941 152.984055 14729.259766 152.990143 10443.259766 153.010086 2258976.0 153.020416 86446.382812 153.03093 12239.080078 153.035736 18444.25 153.064178 2763.659912 154.00647 2072.959961 154.049744 467061.625 155.006729 12195.290039 156.149551 13344.219727 158.012589 4376.689941 160.112015 13734.75 162.018478 2456.560059 172.015823 253776.984375 178.087128 10722.969727 178.122498 84054.8125 178.138123 4652.209961 180.028687 12273.900391 190.08754 3326.840088 190.122513 546894.875 196.601807 2180.439941 196.644943 1910.380005 211.574371 1976.670044 235.180237 243043.46875 238.707962 2254.850098 260.046478 9527.259766 261.159088 17475.339844 262.063293 15550.259766 288.04187 274849.84375 306.052368 473730.9375 306.184662 4002.949951 306.217133 48793.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016292176 PEPMASS=306.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-chloro-6-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(Cl)c1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-3-2-4-11(16)13(8)14(19)17-9-5-6-12(18)10(7-9)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=UOUSWJLRJJSVHC-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292176 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292176 SCANS=10493 53.96991 1392.319946 58.06596 7751.290039 58.574959 1745.089966 59.389149 1490.77002 60.62709 1504.650024 66.348358 1651.0 72.045128 2600.219971 75.807968 1805.300049 76.946983 1631.76001 80.050072 7220.959961 84.081253 9348.570312 86.096992 23670.199219 89.038887 9563.080078 90.047234 2228.340088 92.549141 3255.669922 99.000099 5107.859863 105.070251 30485.119141 106.028122 2438.629883 107.085777 6095.359863 108.044548 28451.419922 123.044907 2424.25 123.080299 12777.389648 125.015343 259569.078125 125.022346 5135.259766 125.107727 1751.420044 127.031326 2377.73999 129.102234 247120.25 132.080566 5513.680176 133.064743 391735.4375 133.073242 8469.410156 134.02327 2599.320068 134.09668 2325.540039 136.0392 20484.960938 137.023926 2020.859985 138.954605 1733.680054 141.010193 27817.699219 143.025772 47735.179688 143.036865 2666.699951 152.034119 51058.878906 152.9841 17024.960938 152.989975 11889.709961 153.01004 2471573.25 153.030777 10920.730469 153.035934 16208.740234 153.050339 2372.080078 154.039261 1489.579956 154.049637 96029.453125 156.149429 8342.490234 158.013107 3968.620117 160.112106 7267.459961 162.019135 3304.340088 172.014648 2004.319946 177.053665 2535.649902 178.085815 7419.0 178.122391 68573.796875 180.029221 9859.320312 181.586807 1848.439941 190.122452 383601.21875 201.535812 1986.27002 232.052521 2609.419922 235.155472 4261.450195 235.180206 170559.609375 235.204987 3740.070068 260.047089 5658.209961 261.158783 9648.969727 262.063812 16630.019531 288.041656 276040.03125 306.052277 497506.0625 306.216888 33441.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016292178 PEPMASS=306.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-chloro-6-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(Cl)c1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-3-2-4-11(16)13(8)14(19)17-9-5-6-12(18)10(7-9)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=UOUSWJLRJJSVHC-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292178 SCANS=10494 58.065971 17217.730469 72.045013 4998.919922 75.312881 1687.420044 79.054497 1973.849976 80.050201 10250.530273 84.081383 13818.269531 86.097038 38588.648438 89.039101 23870.869141 90.046883 5074.509766 92.050003 3003.320068 92.550774 4294.279785 98.994476 1902.089966 99.000076 8325.759766 103.054916 3191.790039 105.07019 49907.769531 107.08596 5990.569824 108.044701 66378.757812 110.397888 1889.48999 118.041496 2265.52002 118.292511 2030.959961 123.080467 22317.189453 125.015343 268457.46875 125.034538 2835.590088 125.059822 5400.220215 129.102264 484428.65625 132.080933 10217.780273 133.064758 654542.3125 133.073151 13491.599609 133.085419 4639.819824 134.023865 3083.909912 134.096924 4606.970215 135.044144 6781.310059 135.054199 2265.120117 136.0392 51390.148438 141.010452 10140.040039 143.025665 6062.359863 152.034302 28557.369141 152.045715 3703.459961 152.983978 16972.210938 152.990021 15572.44043 153.010071 2692630.0 153.035675 40129.140625 153.043991 3190.850098 154.031494 3198.830078 154.049698 244139.1875 155.007401 5729.370117 156.149582 17517.130859 160.112076 16782.119141 178.08667 25497.849609 178.122437 141451.078125 180.029617 4780.740234 190.122467 660013.5625 212.522842 2293.219971 232.052109 2142.290039 235.180222 308837.15625 260.046448 6563.540039 261.159149 21297.820312 262.063202 18193.5 288.041779 255646.09375 306.052277 407727.0 306.216949 59107.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016292180 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-ethyl-benzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C16H15NO4/c1-2-10-3-5-11(6-4-10)15(19)17-12-7-8-14(18)13(9-12)16(20)21/h3-9,18H,2H2,1H3,(H,17,19)(H,20,21) INCHIAUX=FRCSXKIWGAQRTN-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292180 SCANS=10495 52.26165 15061.950195 53.039558 16046.790039 56.856281 13935.820312 57.367008 16807.689453 60.651569 19304.660156 73.630363 21687.619141 77.039574 53625.859375 79.054817 246357.234375 80.050201 20597.630859 85.006798 22276.210938 91.054764 41126.75 92.547867 63906.5 95.049683 93616.140625 103.054764 222938.1875 105.045349 28015.75 105.070213 3537114.5 107.085869 529497.125 108.044647 68737.351562 118.041344 25111.099609 120.057182 44000.898438 123.080544 1149711.25 123.089867 30221.210938 129.102158 36322.519531 133.025528 34200.851562 133.043716 178319.59375 133.048508 150096.140625 133.064804 30229742.0 133.073242 690612.0 133.082703 66218.367188 133.086151 203272.546875 134.024017 41508.738281 136.039017 270779.5625 152.034164 740290.9375 154.049698 23823.099609 162.018295 40164.46875 170.117737 32572.460938 180.028976 170253.34375 181.109436 18560.720703 204.168839 22928.929688 240.100159 23590.919922 242.117081 48438.78125 268.096527 2089945.625 286.107025 6155794.0 299.590424 24760.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016292182 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-ethyl-benzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C16H15NO4/c1-2-10-3-5-11(6-4-10)15(19)17-12-7-8-14(18)13(9-12)16(20)21/h3-9,18H,2H2,1H3,(H,17,19)(H,20,21) INCHIAUX=FRCSXKIWGAQRTN-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292182 SCANS=10496 63.59325 63916.078125 66.075363 69773.296875 71.52581 66132.710938 77.039284 178118.859375 78.677261 59961.148438 79.054871 801599.75 87.441254 57557.460938 92.547371 230446.328125 92.553978 254013.109375 92.797447 70960.40625 95.049561 212172.015625 103.054489 703007.8125 105.045158 97321.0625 105.070183 4150916.0 107.085793 1775253.875 123.071274 142873.953125 123.080528 6163457.5 133.043655 607697.75 133.048538 404447.875 133.064758 90933752.0 133.074203 2970187.25 133.082535 214867.703125 133.085876 473669.46875 133.097107 107220.40625 134.023849 215531.53125 136.039276 256329.5625 151.020767 106177.15625 152.021561 115339.5625 152.034073 3925006.25 154.050415 102084.140625 155.703583 74699.289062 160.733078 68030.039062 162.018402 144607.90625 180.028732 571899.25 240.101532 313499.71875 242.117126 407983.0 268.096436 16435693.0 286.041748 158128.09375 286.106934 27958248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292185 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-ethyl-benzoic-acid (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C16H15NO4/c1-2-10-3-5-11(6-4-10)15(19)17-12-7-8-14(18)13(9-12)16(20)21/h3-9,18H,2H2,1H3,(H,17,19)(H,20,21) INCHIAUX=FRCSXKIWGAQRTN-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292185 SCANS=10497 51.024368 32893.941406 53.039551 74752.476562 54.094299 33640.351562 60.473389 37073.960938 63.023769 39820.671875 64.053627 32081.740234 65.039482 69033.4375 67.023071 35036.148438 74.39666 31295.589844 75.523048 31257.0 77.039299 108271.273438 79.054749 351075.90625 80.050087 719576.125 82.540024 41271.378906 86.760963 36717.308594 92.050049 167261.609375 92.551392 203434.28125 95.049606 159542.515625 103.05471 276732.65625 105.047058 60053.441406 105.055588 210470.6875 105.070251 32068534.0 105.08165 163596.4375 105.084938 220481.71875 107.085838 449736.5 108.044693 4802331.0 109.028397 38811.878906 110.060303 704887.6875 115.925217 38906.769531 123.080452 551909.875 126.055023 78799.023438 133.064804 14919306.0 133.073166 310366.34375 136.01767 160169.09375 136.022064 132949.671875 136.039246 22520916.0 136.06076 172696.6875 137.023392 64234.75 152.034164 844877.4375 154.049774 3844245.75 162.018616 206846.375 167.085571 114739.796875 169.772934 35740.699219 170.118179 37967.070312 180.029251 164992.4375 181.087982 43813.421875 184.111435 38269.601562 194.0961 132866.9375 195.080383 234243.421875 197.083588 179749.390625 200.06926 39597.75 203.090683 33503.570312 212.106537 236290.5625 214.470291 39631.519531 240.10202 77545.578125 242.117325 301469.71875 250.087341 40093.710938 268.096527 16396446.0 286.041779 120522.453125 286.107056 20080136.0 286.173492 148975.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016292187 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_4-ethyl-benzoic-acid (known isomers: 7; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCc1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 INCHI=InChI=1S/C16H15NO4/c1-2-10-3-5-11(6-4-10)15(19)17-12-7-8-14(18)13(9-12)16(20)21/h3-9,18H,2H2,1H3,(H,17,19)(H,20,21) INCHIAUX=FRCSXKIWGAQRTN-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292187 SCANS=10498 54.220669 4237.75 61.579941 4371.359863 79.054901 32865.308594 79.296173 4993.200195 84.081596 4353.709961 86.097069 9358.650391 91.289917 4803.709961 92.550636 16458.460938 95.049797 12061.169922 103.054413 18043.609375 105.070213 342588.53125 107.049347 6599.47998 107.598824 4412.080078 123.080528 100345.179688 123.088699 8103.089844 129.10231 100108.960938 133.064774 1981580.625 133.074371 59469.070312 133.082489 5031.25 133.085434 10211.990234 134.068954 5504.410156 135.044037 144791.171875 135.054245 5477.77002 153.01564 5999.200195 155.829285 4561.259766 158.021118 854546.125 168.274506 4716.379883 173.057205 11639.709961 176.031311 21467.550781 180.101425 22949.330078 192.10173 170494.375 237.159088 83489.59375 237.181946 9714.540039 253.166687 4674.359863 290.078613 8740.719727 308.089172 122386.539062 308.195007 10993.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016292189 PEPMASS=350.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_2-bromophenylacetic-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Cc1ccccc1Br)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12BrNO4/c16-12-4-2-1-3-9(12)7-14(19)17-10-5-6-13(18)11(8-10)15(20)21/h1-6,8,18H,7H2,(H,17,19)(H,20,21) INCHIAUX=MPSRERMYESSLRR-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292189 SCANS=10499 58.065891 8676.759766 63.024101 9441.040039 65.039352 15524.629883 67.700493 6914.399902 70.991768 7687.97998 75.969414 9169.769531 80.050087 229256.6875 80.054779 9762.700195 80.859993 7628.680176 81.033974 16119.660156 85.028793 13302.660156 86.096947 20545.800781 89.039558 35339.789062 90.046867 64800.320312 90.939323 7171.569824 91.054642 20786.949219 92.049873 35826.070312 92.55056 15970.030273 97.850563 8408.639648 103.113953 9001.959961 105.760803 7761.069824 108.044678 1269505.625 109.02858 50210.75 109.052643 42511.691406 110.060341 171163.25 111.044441 12215.0 117.436539 8853.379883 118.065247 12351.44043 118.928596 7993.290039 129.102264 54822.378906 134.09639 13820.969727 134.695282 8319.610352 135.031784 10259.820312 136.039215 4421347.0 136.060852 33669.398438 137.023193 15611.030273 146.060471 13059.820312 148.039581 26053.599609 152.061737 9935.360352 153.04187 99271.226562 154.049683 480780.8125 158.02066 12325.139648 168.080383 15797.730469 168.926392 19781.410156 168.934967 67610.421875 168.964584 8894895.0 168.994934 62040.398438 172.074524 8169.060059 173.954788 8266.69043 174.091476 25144.339844 176.106674 25302.439453 177.054184 20193.320312 180.056702 19077.960938 180.080292 12558.799805 196.075806 90583.367188 196.959381 48673.730469 197.082962 75246.429688 208.076431 10883.94043 209.992111 11555.139648 224.07103 24577.429688 225.077835 38618.789062 234.113388 10469.360352 265.541199 8381.849609 271.082947 37311.589844 276.004211 11497.599609 279.17041 35666.808594 303.996246 35044.050781 306.011627 185318.90625 331.991058 3395363.25 349.913757 22660.210938 350.00174 4134995.25 END IONS BEGIN IONS TITLE=CCMSLIB00016292191 PEPMASS=262.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_6-heptynoic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C14H15NO4/c1-2-3-4-5-6-13(17)15-10-7-8-12(16)11(9-10)14(18)19/h1,7-9,16H,3-6H2,(H,15,17)(H,18,19) INCHIAUX=BIDUFVZRNVJWJP-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292191 SCANS=10500 53.039349 17614.839844 55.055141 169426.671875 55.110901 13540.799805 56.55228 16842.019531 65.525673 22674.609375 78.034653 24377.910156 79.054832 278700.53125 81.070503 3981755.25 81.080421 21698.029297 82.029541 24954.970703 83.086143 673504.5625 83.090118 12117.259766 92.049957 23116.189453 92.550873 100672.617188 95.049187 23364.630859 105.070137 23754.869141 106.029213 110183.828125 108.044739 292708.03125 109.028816 90163.539062 109.065071 559174.5625 110.060173 42747.03125 124.039421 29717.730469 130.086365 19696.740234 134.023514 411119.53125 136.03923 1677206.875 145.052216 19486.230469 146.060654 23348.640625 152.034088 9873073.0 152.059647 72619.851562 154.038422 31068.640625 154.049622 173933.921875 158.092758 20894.900391 162.018372 516049.21875 162.031723 33435.050781 162.054947 33947.550781 164.034683 38761.058594 176.033295 34024.871094 180.028931 3321289.75 188.03447 23096.220703 188.107422 29940.310547 188.584305 20741.660156 190.049835 84319.960938 208.060379 60943.960938 216.101456 180947.53125 218.117447 196805.875 226.086227 114920.351562 228.11293 131983.359375 234.111862 118403.351562 244.096542 5134273.5 262.049713 59527.789062 262.107086 9834552.0 262.151123 49059.820312 262.165497 73326.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016292193 PEPMASS=260.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_pyrimidine-2-carboxylic-acid (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1ncccn1 INCHI=InChI=1S/C12H9N3O4/c16-9-3-2-7(6-8(9)12(18)19)15-11(17)10-13-4-1-5-14-10/h1-6,16H,(H,15,17)(H,18,19) INCHIAUX=MEJQLIKBILMWLY-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292193 SCANS=10501 54.03503 8151.689941 58.95713 6911.660156 60.513359 21647.269531 65.015999 12704.299805 66.884361 6650.330078 67.995583 7324.02002 79.029999 14900.650391 79.042511 14349.769531 80.033028 16867.099609 80.037537 502694.1875 81.034187 17135.730469 81.045372 90355.5 88.082718 8042.040039 92.546043 12525.429688 92.552452 39445.570312 97.040359 13639.44043 103.055183 31235.599609 104.050201 26304.849609 105.045898 8757.330078 106.029556 22975.140625 106.040604 10745.900391 107.013817 8915.299805 107.024292 175244.5 107.037216 32066.550781 107.048347 19159.789062 108.021057 10439.389648 108.032173 338173.84375 108.04377 8826.80957 109.029053 22687.689453 109.04007 9643.230469 112.027046 247340.921875 115.054993 33489.019531 116.05014 36181.769531 125.047592 13952.679688 130.065216 98621.171875 131.049744 31731.740234 131.060318 193736.296875 131.069519 14756.419922 132.044937 34569.070312 134.024017 37171.140625 134.047852 11361.070312 134.060532 15627.660156 135.031616 76226.671875 136.039734 11104.830078 137.023575 17577.740234 140.049927 11447.480469 141.0448 10922.839844 141.05719 18483.210938 142.053665 12454.900391 142.065506 33177.390625 143.060287 180952.8125 143.071167 10270.959961 144.044876 12543.530273 144.055679 13869.080078 144.068863 8766.839844 145.039948 33049.328125 146.024246 13714.730469 146.071442 10339.530273 149.197128 8430.139648 152.034515 29451.580078 153.042007 419627.09375 153.05484 13773.299805 155.059784 50510.289062 156.055801 23513.169922 157.052231 16961.429688 157.063797 33363.351562 158.060043 99671.929688 158.071701 210264.78125 159.055099 283805.6875 160.039551 47427.5 160.050751 11692.120117 168.043671 19885.970703 168.056564 24309.179688 169.039246 55521.960938 169.062866 11945.5 170.04863 10642.200195 170.071075 293626.4375 171.055161 110939.710938 172.039352 23052.490234 172.063293 15484.94043 174.066833 22634.710938 180.055466 9072.700195 181.039993 25452.910156 185.058456 89174.023438 186.066666 1661276.625 187.050079 180234.765625 187.065063 11704.280273 188.046066 35945.640625 196.051025 13561.830078 197.034698 44965.089844 197.056885 8327.549805 198.046555 13104.849609 198.050583 10028.030273 198.066025 802339.0625 199.049957 51693.839844 200.043533 16569.029297 200.059708 17775.619141 214.045471 42949.261719 214.060837 2222930.0 214.10376 23520.080078 215.04483 220626.1875 215.106415 16554.240234 232.071396 146757.078125 241.989517 23718.830078 242.004456 69443.023438 242.014694 55233.089844 242.055679 9867125.0 242.096603 60384.371094 242.10701 74204.640625 242.121552 21258.589844 242.135696 12349.650391 260.009613 28241.890625 260.066284 5147426.0 260.110016 33894.25 260.123901 34357.628906 260.168488 11256.219727 263.094482 8457.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016292195 PEPMASS=236.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3,3-dimethyl-acrylic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)=CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-7(2)5-11(15)13-8-3-4-10(14)9(6-8)12(16)17/h3-6,14H,1-2H3,(H,13,15)(H,16,17) INCHIAUX=KICQFAAXDGZDLK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292195 SCANS=10502 53.039539 37237.871094 54.519569 27022.789062 55.016769 22331.439453 55.019032 48151.589844 55.055141 2524704.75 55.057449 29948.400391 57.070801 24176.859375 59.02206 38961.171875 73.065536 49936.890625 74.162003 24050.330078 75.189697 18689.060547 80.050179 81861.78125 82.517273 21922.019531 83.049744 1827405.5 83.054863 29201.580078 92.049988 32185.75 92.549026 36555.679688 92.554138 31610.609375 108.044731 531746.4375 110.060333 232093.03125 134.060196 23575.5 136.039246 4553153.0 137.023209 31438.199219 146.05986 50318.570312 152.034103 252148.921875 154.049744 780169.9375 162.055084 154288.390625 164.070145 179532.359375 174.091965 26788.259766 180.028717 43299.589844 190.032379 56231.390625 190.049667 1156740.75 190.085922 79819.59375 192.101654 461804.0 197.868469 26288.589844 208.060501 416335.84375 218.02507 34905.539062 218.037796 86334.617188 218.080994 12836916.0 218.114975 51163.089844 218.125076 79801.328125 218.17601 27901.990234 236.042343 107734.898438 236.091476 17182870.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292197 PEPMASS=236.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3,3-dimethyl-acrylic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)=CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-7(2)5-11(15)13-8-3-4-10(14)9(6-8)12(16)17/h3-6,14H,1-2H3,(H,13,15)(H,16,17) INCHIAUX=KICQFAAXDGZDLK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292197 SCANS=10503 50.785801 11041.639648 53.039551 32609.429688 54.519371 16260.389648 55.051159 18238.019531 55.055111 1392645.5 55.057289 19690.339844 59.022011 13740.169922 60.515049 14838.910156 65.299606 13652.139648 72.3647 13536.25 74.297409 13328.120117 78.659409 12929.959961 83.039467 55208.789062 83.049744 7219506.0 92.550453 32813.789062 95.78447 15485.120117 99.957962 13980.25 108.044571 37791.648438 117.069679 15229.990234 134.023407 16012.219727 136.039139 194234.765625 137.022781 32704.900391 145.065567 20908.939453 147.068314 20135.439453 148.039124 16808.289062 152.034042 315540.65625 154.050018 29352.130859 161.190674 18388.480469 162.018387 25985.279297 162.091034 50166.261719 172.075378 19361.429688 174.091202 16379.55957 175.062683 46000.859375 180.028381 89615.460938 184.52504 13777.94043 190.050598 43422.128906 190.085693 126192.523438 192.101929 210971.515625 202.097198 31448.240234 208.096634 40644.710938 218.037735 34675.328125 218.080917 5586833.0 229.674896 19127.289062 236.042587 46312.539062 236.091415 8073442.5 END IONS BEGIN IONS TITLE=CCMSLIB00016292199 PEPMASS=236.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3,3-dimethyl-acrylic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)=CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO4/c1-7(2)5-11(15)13-8-3-4-10(14)9(6-8)12(16)17/h3-6,14H,1-2H3,(H,13,15)(H,16,17) INCHIAUX=KICQFAAXDGZDLK-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292199 SCANS=10504 50.36179 32341.730469 52.898251 28829.199219 53.039429 59881.671875 54.017719 31024.769531 55.05246 71365.867188 55.055111 1213900.0 57.070789 37047.601562 57.155441 34530.210938 59.02195 31032.869141 60.28149 27967.519531 60.528172 27843.109375 63.642071 35871.230469 72.365196 38308.121094 82.620438 34848.949219 83.039467 176627.46875 83.049759 25871668.0 83.057953 124225.953125 83.060059 185424.625 83.219917 40320.960938 91.120537 32845.949219 92.049744 46038.890625 92.548912 60105.171875 92.553673 44606.148438 107.418266 33447.148438 108.044746 231627.4375 110.060249 308048.6875 134.023438 49683.441406 136.03923 1786610.75 148.076431 51880.441406 152.03392 382488.6875 154.049637 1194147.25 162.017838 87955.757812 176.033478 45672.570312 180.028915 115458.773438 190.086166 83309.0625 192.101486 143928.03125 194.08168 83571.960938 218.080963 8054264.5 223.48114 37716.140625 236.091446 14209043.0 256.784332 42431.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016292201 PEPMASS=306.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(Cl)cccc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-10(3-2-4-12(8)16)14(19)17-9-5-6-13(18)11(7-9)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=MQRKHZGHGLVTDX-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292201 SCANS=10505 56.014118 1999.119995 58.065941 10639.129883 63.023762 2178.899902 64.89579 1623.819946 65.039192 2408.110107 72.045242 2902.320068 79.054733 3442.459961 80.050049 33439.070312 84.081291 12746.719727 86.097054 29601.929688 89.039047 10392.219727 90.047318 2327.899902 92.549973 3883.030029 99.000008 4273.910156 103.054642 2182.600098 105.070221 44594.21875 107.049133 2858.449951 107.086098 4753.839844 108.044724 151348.328125 108.055527 2628.080078 110.060272 2113.580078 123.043968 4243.589844 123.080681 15529.269531 125.015373 309762.0 125.059982 10843.019531 126.054993 7920.870117 127.011833 3323.850098 129.10228 336953.25 129.122635 2666.429932 132.080795 9166.709961 133.064804 541009.625 133.073547 12200.5 134.023346 2719.649902 134.096695 3604.850098 135.045151 4475.120117 135.055389 5637.75 135.517685 2028.400024 136.039337 71855.101562 136.049713 4549.879883 141.010162 37375.039062 143.025894 39925.320312 152.034195 66132.632812 152.043365 1788.939941 152.984055 14729.259766 152.990143 10443.259766 153.010086 2258976.0 153.020416 86446.382812 153.03093 12239.080078 153.035736 18444.25 153.064178 2763.659912 154.00647 2072.959961 154.049744 467061.625 155.006729 12195.290039 156.149551 13344.219727 158.012589 4376.689941 160.112015 13734.75 162.018478 2456.560059 172.015823 253776.984375 178.087128 10722.969727 178.122498 84054.8125 178.138123 4652.209961 180.028687 12273.900391 190.08754 3326.840088 190.122513 546894.875 196.601807 2180.439941 196.644943 1910.380005 211.574371 1976.670044 235.180237 243043.46875 238.707962 2254.850098 260.046478 9527.259766 261.159088 17475.339844 262.063293 15550.259766 288.04187 274849.84375 306.052368 473730.9375 306.184662 4002.949951 306.217133 48793.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016292203 PEPMASS=306.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(Cl)cccc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-10(3-2-4-12(8)16)14(19)17-9-5-6-13(18)11(7-9)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=MQRKHZGHGLVTDX-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:2095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292203 SCANS=10506 53.96991 1392.319946 58.06596 7751.290039 58.574959 1745.089966 59.389149 1490.77002 60.62709 1504.650024 66.348358 1651.0 72.045128 2600.219971 75.807968 1805.300049 76.946983 1631.76001 80.050072 7220.959961 84.081253 9348.570312 86.096992 23670.199219 89.038887 9563.080078 90.047234 2228.340088 92.549141 3255.669922 99.000099 5107.859863 105.070251 30485.119141 106.028122 2438.629883 107.085777 6095.359863 108.044548 28451.419922 123.044907 2424.25 123.080299 12777.389648 125.015343 259569.078125 125.022346 5135.259766 125.107727 1751.420044 127.031326 2377.73999 129.102234 247120.25 132.080566 5513.680176 133.064743 391735.4375 133.073242 8469.410156 134.02327 2599.320068 134.09668 2325.540039 136.0392 20484.960938 137.023926 2020.859985 138.954605 1733.680054 141.010193 27817.699219 143.025772 47735.179688 143.036865 2666.699951 152.034119 51058.878906 152.9841 17024.960938 152.989975 11889.709961 153.01004 2471573.25 153.030777 10920.730469 153.035934 16208.740234 153.050339 2372.080078 154.039261 1489.579956 154.049637 96029.453125 156.149429 8342.490234 158.013107 3968.620117 160.112106 7267.459961 162.019135 3304.340088 172.014648 2004.319946 177.053665 2535.649902 178.085815 7419.0 178.122391 68573.796875 180.029221 9859.320312 181.586807 1848.439941 190.122452 383601.21875 201.535812 1986.27002 232.052521 2609.419922 235.155472 4261.450195 235.180206 170559.609375 235.204987 3740.070068 260.047089 5658.209961 261.158783 9648.969727 262.063812 16630.019531 288.041656 276040.03125 306.052277 497506.0625 306.216888 33441.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016292205 PEPMASS=306.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-chloro-2-methylbenzoic-acid (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1c(Cl)cccc1C(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H12ClNO4/c1-8-10(3-2-4-12(8)16)14(19)17-9-5-6-13(18)11(7-9)15(20)21/h2-7,18H,1H3,(H,17,19)(H,20,21) INCHIAUX=MQRKHZGHGLVTDX-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292205 SCANS=10507 58.065971 17217.730469 72.045013 4998.919922 75.312881 1687.420044 79.054497 1973.849976 80.050201 10250.530273 84.081383 13818.269531 86.097038 38588.648438 89.039101 23870.869141 90.046883 5074.509766 92.050003 3003.320068 92.550774 4294.279785 98.994476 1902.089966 99.000076 8325.759766 103.054916 3191.790039 105.07019 49907.769531 107.08596 5990.569824 108.044701 66378.757812 110.397888 1889.48999 118.041496 2265.52002 118.292511 2030.959961 123.080467 22317.189453 125.015343 268457.46875 125.034538 2835.590088 125.059822 5400.220215 129.102264 484428.65625 132.080933 10217.780273 133.064758 654542.3125 133.073151 13491.599609 133.085419 4639.819824 134.023865 3083.909912 134.096924 4606.970215 135.044144 6781.310059 135.054199 2265.120117 136.0392 51390.148438 141.010452 10140.040039 143.025665 6062.359863 152.034302 28557.369141 152.045715 3703.459961 152.983978 16972.210938 152.990021 15572.44043 153.010071 2692630.0 153.035675 40129.140625 153.043991 3190.850098 154.031494 3198.830078 154.049698 244139.1875 155.007401 5729.370117 156.149582 17517.130859 160.112076 16782.119141 178.08667 25497.849609 178.122437 141451.078125 180.029617 4780.740234 190.122467 660013.5625 212.522842 2293.219971 232.052109 2142.290039 235.180222 308837.15625 260.046448 6563.540039 261.159149 21297.820312 262.063202 18193.5 288.041779 255646.09375 306.052277 407727.0 306.216949 59107.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016292207 PEPMASS=274.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-hydroxy-benzoic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(O)c1 INCHI=InChI=1S/C14H11NO5/c16-10-3-1-2-8(6-10)13(18)15-9-4-5-12(17)11(7-9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=LWONCLWKKLIOLH-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292207 SCANS=10508 51.761669 6977.410156 52.418659 9618.110352 65.039337 70062.117188 68.709518 7433.529785 72.576393 7463.890137 78.046967 25783.119141 80.049973 19678.710938 81.03405 7710.319824 92.550774 33651.320312 93.034019 16889.679688 95.049553 23818.210938 108.04464 75730.101562 110.060516 51280.621094 111.044296 205285.9375 120.994781 13080.179688 121.000282 8296.759766 121.01017 78777.296875 121.028587 12689249.0 121.035622 192423.390625 121.038307 205292.46875 121.042892 73560.742188 121.047203 76066.046875 124.051773 18442.810547 126.054764 19961.089844 134.023102 11415.839844 135.044678 8399.870117 136.028534 14140.44043 136.039307 443866.5625 136.049973 19688.240234 137.022888 12942.179688 140.033966 35424.941406 152.034286 95040.9375 154.049698 143553.6875 162.018784 15370.389648 171.531799 8096.830078 180.029068 23869.410156 184.140182 8548.599609 200.070343 24245.960938 202.050232 13994.349609 212.071442 8611.950195 217.922348 17525.509766 228.065628 46353.820312 230.080597 43158.691406 256.004974 11882.040039 256.06012 2015188.5 273.974396 55668.550781 274.070618 3397554.0 274.131439 21700.769531 280.553925 10246.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016292209 PEPMASS=274.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-hydroxy-benzoic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(O)c1 INCHI=InChI=1S/C14H11NO5/c16-10-3-1-2-8(6-10)13(18)15-9-4-5-12(17)11(7-9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=LWONCLWKKLIOLH-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292209 SCANS=10509 50.016281 2277.219971 54.192928 2018.969971 54.6073 2251.169922 65.039383 27655.660156 65.74221 2514.149902 67.051773 2146.23999 67.417809 2237.600098 68.516617 2304.090088 72.045143 11702.070312 80.05014 17541.859375 81.034233 3672.080078 92.549652 11518.870117 93.029167 2302.379883 93.034363 11063.94043 95.036812 3151.0 95.049713 9727.929688 108.044662 57955.300781 109.984741 2790.149902 111.044327 196989.765625 120.994827 4315.75 121.010406 17745.650391 121.014397 16879.460938 121.028557 2972913.5 121.038437 50081.96875 121.047256 15723.820312 121.066689 3135.669922 123.091637 4833.310059 126.054764 8424.889648 129.221512 3290.679932 133.064926 7544.25 134.996552 5765.399902 136.028351 4904.859863 136.039215 175058.6875 136.05014 3977.419922 136.054688 3323.300049 137.02298 3753.290039 142.122696 67567.257812 152.034103 61750.398438 154.03717 5336.390137 154.049698 78779.046875 160.133133 28971.779297 162.01886 6271.049805 172.075272 6070.290039 174.054871 2573.469971 175.058578 6905.390137 180.029083 8748.080078 182.060562 3954.959961 197.612137 2312.969971 200.070847 15995.469727 228.065399 24178.939453 230.080872 30122.509766 256.060089 628758.875 274.010132 5810.399902 274.070526 1112729.0 274.189575 3999.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016292211 PEPMASS=274.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-hydroxy-benzoic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(O)c1 INCHI=InChI=1S/C14H11NO5/c16-10-3-1-2-8(6-10)13(18)15-9-4-5-12(17)11(7-9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=LWONCLWKKLIOLH-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292211 SCANS=10510 53.039551 8714.370117 57.46769 4687.27002 57.92942 3917.550049 59.14555 4150.379883 63.023991 4563.069824 64.245277 3915.649902 64.823273 4369.240234 65.039482 6245.890137 65.177727 3408.899902 65.482231 3623.73999 69.192322 3540.149902 69.599648 3900.330078 71.086258 16737.509766 71.106697 4832.290039 71.894653 4525.939941 72.089577 10921.030273 80.05011 385152.4375 81.033661 4641.649902 86.096878 9046.419922 87.100311 4942.629883 92.049889 20792.810547 92.546829 9819.209961 92.553078 20189.650391 93.033752 8126.089844 95.037033 96576.117188 95.049622 300320.78125 105.044891 5153.330078 105.070473 24005.109375 108.044708 1350165.375 108.42498 3985.719971 109.05278 11681.200195 110.060387 6060.620117 111.044167 25965.109375 111.184532 4395.959961 121.028542 463403.875 121.038673 8233.80957 121.040756 6996.310059 123.091789 8371.919922 126.055023 209841.859375 126.064507 8115.049805 129.102295 34979.769531 130.10611 32071.349609 131.107681 15982.790039 135.999054 8116.759766 136.017593 42270.089844 136.022095 33966.980469 136.039261 5481145.5 136.056625 31541.769531 136.06076 38659.179688 136.067123 12550.379883 136.073196 7439.049805 136.085571 8586.5 139.014999 5303.049805 139.027542 7070.049805 139.038803 263620.40625 139.04985 6870.330078 154.049728 888489.5625 156.138123 75594.742188 157.141724 131038.867188 158.14447 102649.703125 160.111923 21270.669922 174.159927 5342.759766 175.163055 8894.05957 180.222107 4927.009766 180.314148 4960.77002 201.196136 16596.910156 202.198776 41432.890625 203.202362 82194.960938 216.135376 4620.240234 242.421524 4814.430176 256.060059 112209.3125 274.070679 52790.878906 274.189911 7025.879883 274.238068 19701.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016292213 PEPMASS=274.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-hydroxy-benzoic-acid (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(O)c1 INCHI=InChI=1S/C14H11NO5/c16-10-3-1-2-8(6-10)13(18)15-9-4-5-12(17)11(7-9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) INCHIAUX=LWONCLWKKLIOLH-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292213 SCANS=10511 61.028728 1555.47998 61.095039 1556.280029 65.039337 5334.529785 68.283073 1540.199951 68.516319 1695.469971 80.050323 3759.159912 86.009819 1350.630005 92.55233 8874.580078 93.034058 4584.089844 95.049728 4182.930176 108.044662 23960.720703 110.06028 8157.100098 111.044258 5356.120117 121.010162 6018.189941 121.028542 876048.125 121.056976 2037.640015 123.091293 2931.969971 126.054832 3504.669922 136.039215 183976.703125 141.065857 3412.929932 142.068985 2027.23999 152.034164 5930.100098 152.761398 1440.619995 154.049698 31192.599609 155.901154 1490.640015 165.055054 1700.48999 170.962296 3810.590088 181.064468 4038.97998 212.068329 2114.540039 230.081009 4429.930176 231.979111 1959.25 256.060028 88640.210938 274.070526 409865.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016292215 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_9-decenoic-acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-9-16(20)18-13-10-11-15(19)14(12-13)17(21)22/h2,10-12,19H,1,3-9H2,(H,18,20)(H,21,22) INCHIAUX=GLWZWJFYEYCXTN-UHFFFAOYSA-N PUBMED=5asa_10.mzML:scan:3107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292215 SCANS=10512 55.01881 37701.089844 55.055141 391044.96875 57.034279 97784.476562 57.070709 191117.796875 60.04171 25782.130859 61.765381 30444.859375 65.039497 46168.210938 67.05497 427186.65625 69.070633 2565994.75 69.073776 38337.601562 71.049843 118216.796875 71.086388 181549.6875 77.039413 38054.71875 79.054832 477066.1875 80.050034 281468.53125 81.070503 432369.59375 83.049751 197857.953125 83.086159 769947.5 84.081551 35811.109375 85.065193 50943.828125 85.101738 125558.65625 91.054733 169164.140625 92.049927 117577.75 92.549141 247347.296875 93.0644 33714.929688 93.070374 1158686.125 94.101913 31733.089844 95.049553 94871.117188 95.085968 475444.9375 97.059219 46172.800781 97.065224 844924.875 105.070183 81092.617188 106.02916 124569.710938 107.085823 1185302.625 108.044701 2065006.25 109.101402 658384.1875 110.06028 424793.53125 111.08075 381540.125 111.117111 541219.0 119.085457 35440.148438 125.132584 46769.539062 126.054619 51340.761719 129.102036 191973.640625 133.064697 313355.0625 133.100677 90217.703125 134.023666 272889.28125 135.10611 70030.820312 135.11673 2222856.25 135.127502 36081.941406 136.039215 9592376.0 138.054962 53041.109375 146.060211 60368.351562 148.075638 116139.726562 151.112137 58883.558594 152.034088 6567053.0 153.114975 58222.960938 153.127304 1176187.75 154.049728 2862873.5 160.075699 43602.019531 162.018707 221815.109375 162.05452 143340.015625 162.089462 38606.449219 164.034393 113103.476562 176.07045 144687.890625 178.049606 71304.046875 178.122818 57478.738281 180.016663 26402.300781 180.028931 1087489.25 187.075607 32319.789062 189.35289 39334.289062 190.049622 179949.359375 190.086136 76182.476562 190.122513 336991.0 192.065475 45108.25 204.065216 824717.5 206.082199 41245.199219 206.382172 36366.351562 208.06015 211334.34375 214.756134 32289.539062 218.080963 892470.25 220.097061 55579.628906 222.075775 773829.3125 232.096497 775064.375 235.179855 110915.921875 236.091385 909951.9375 246.112366 241437.546875 246.148773 117308.8125 250.107285 824940.0 260.164825 44875.621094 264.124451 237142.203125 264.157623 197808.4375 270.148956 151406.109375 288.158936 4239818.0 306.169312 5231143.5 END IONS BEGIN IONS TITLE=CCMSLIB00016292217 PEPMASS=514.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Neotame (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N(CCC(C)(C)C)C(=O)c1cc(N)ccc1O INCHI=InChI=1S/C27H35N3O7/c1-27(2,3)12-13-30(25(35)19-15-18(28)10-11-22(19)31)21(16-23(32)33)24(34)29-20(26(36)37-4)14-17-8-6-5-7-9-17/h5-11,15,20-21,31H,12-14,16,28H2,1-4H3,(H,29,34)(H,32,33)/t20-,21-/m0/s1 INCHIAUX=GSUCJOZNBUPVEP-SFTDATJTSA-N PUBMED=5asa_6.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292217 SCANS=10513 57.070759 13410.769531 57.138901 3722.330078 80.050133 2780.570068 84.044746 3360.689941 85.101768 51265.398438 91.054749 154281.5 92.551987 4371.200195 98.06031 9925.320312 102.128067 10525.110352 103.054092 5521.339844 112.112427 20931.849609 114.678574 2117.620117 118.065063 2921.090088 120.080902 192276.078125 121.064934 14942.780273 128.143417 80999.0 130.065308 13115.769531 130.07341 2431.02002 131.048843 5252.879883 134.023544 2075.610107 136.039307 14186.410156 140.106918 20406.439453 142.122864 3399.159912 142.650757 2309.790039 152.034256 12921.900391 154.050919 2444.280029 154.064575 2619.600098 154.122589 53820.46875 160.038956 5795.549805 162.018799 3145.530029 163.075119 6072.850098 167.11795 5890.029785 168.12558 4212.72998 172.074631 2386.350098 175.086472 14840.070312 178.049484 27275.179688 178.086121 7203.109863 180.101669 79819.84375 181.771973 2136.030029 182.059418 3115.699951 190.085693 7315.140137 196.060104 11458.230469 200.070282 21272.619141 204.174454 10729.169922 204.431427 2050.320068 228.064743 5612.160156 231.185287 91875.390625 234.038879 3409.47998 259.180145 561836.5625 260.09082 12372.290039 273.196564 3083.459961 287.175659 3011.120117 289.154144 71382.710938 291.204376 4148.830078 301.190002 5761.310059 307.164703 388093.625 319.030212 3149.22998 319.201141 751277.9375 320.203766 3714.219971 336.108612 2389.830078 361.212219 7437.209961 433.416656 2593.290039 454.231384 6773.990234 496.242218 6890.370117 514.254578 60337.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016292220 PEPMASS=536.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Neotame (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N(CCC(C)(C)C)C(=O)c1cc(N)ccc1O INCHI=InChI=1S/C27H35N3O7/c1-27(2,3)12-13-30(25(35)19-15-18(28)10-11-22(19)31)21(16-23(32)33)24(34)29-20(26(36)37-4)14-17-8-6-5-7-9-17/h5-11,15,20-21,31H,12-14,16,28H2,1-4H3,(H,29,34)(H,32,33)/t20-,21-/m0/s1 INCHIAUX=GSUCJOZNBUPVEP-SFTDATJTSA-N PUBMED=5asa_6.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292220 SCANS=10514 57.580349 1710.859985 59.57872 3124.26001 59.581631 8693.900391 92.550247 19715.529297 103.978668 1709.310059 111.827667 1976.680054 117.246643 1814.069946 120.081047 2510.030029 136.039978 1994.72998 159.608459 1809.390015 168.127579 1894.140015 259.180145 5366.379883 272.930634 2025.869995 294.175232 2126.639893 341.180939 8683.0 391.798676 2094.030029 417.104095 13344.230469 435.115326 26332.169922 518.225281 40585.769531 536.236023 157208.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016292222 PEPMASS=551.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Tomatidine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H]1CC[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)N(C(=O)c2cc(N)ccc2O)C1 INCHI=InChI=1S/C34H50N2O4/c1-19-9-14-34(36(18-19)31(39)25-16-22(35)6-8-28(25)38)20(2)30-29(40-34)17-27-24-7-5-21-15-23(37)10-12-32(21,3)26(24)11-13-33(27,30)4/h6,8,16,19-21,23-24,26-27,29-30,37-38H,5,7,9-15,17-18,35H2,1-4H3/t19-,20-,21-,23-,24+,26-,27-,29-,30-,32-,33-,34-/m0/s1 INCHIAUX=QEMLTDLHCDGHMY-URWRXFAHSA-N PUBMED=5asa_6.mzML:scan:2977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292222 SCANS=10515 61.261311 3780.47998 61.264721 39327.609375 65.852493 1904.22998 67.054848 8741.589844 69.07032 2363.26001 70.065811 24035.279297 79.054787 10830.530273 81.07048 17003.880859 91.054733 13873.019531 92.552597 6191.649902 93.070427 13620.179688 95.049583 2283.409912 95.085991 15408.700195 98.096878 2928.959961 105.070152 34815.648438 107.085823 26627.669922 109.065002 2291.22998 109.101463 12070.419922 110.060448 3268.409912 114.091667 21158.0 117.069817 8937.129883 119.085617 22806.529297 120.003166 2753.649902 121.101151 14260.660156 123.116402 3269.52002 124.112137 29719.070312 126.118607 4292.27002 126.127777 49401.378906 131.085602 16104.570312 133.100815 23662.099609 135.116791 14411.889648 136.039169 20464.539062 137.843063 2919.77002 143.085464 4221.080078 144.137817 2392.100098 145.101105 36225.640625 147.116745 63670.699219 149.132172 12312.299805 151.112473 3274.76001 154.050034 14743.620117 157.10112 2646.840088 159.116653 40329.628906 161.112778 3189.610107 161.132294 236917.5625 163.111893 5634.709961 163.14769 4754.959961 164.142975 3827.189941 171.116943 4856.589844 173.132202 22548.449219 175.147903 6245.279785 185.132416 7475.759766 187.148071 8755.610352 199.14772 12584.5 200.021866 2260.120117 201.163559 3518.030029 202.745972 2263.649902 213.163986 7708.759766 215.178955 4846.640137 227.178909 4093.649902 255.188995 1780.560059 255.210388 123371.546875 260.607147 2210.149902 273.221039 27467.849609 300.210602 2207.179932 357.052643 2481.620117 380.330719 9018.049805 398.300507 4240.080078 398.341125 222203.875 399.345581 3842.590088 408.252319 21154.449219 416.351837 234107.28125 417.355469 5862.669922 480.411224 2747.300049 533.372925 38802.679688 551.383606 714865.0 552.387451 13538.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016292224 PEPMASS=467.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Alitame (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N(C(=O)c1cc(N)ccc1O)C1C(C)(C)SC1(C)C INCHI=InChI=1S/C21H30N4O6S/c1-10(24-16(29)13(23)9-15(27)28)17(30)25(19-20(2,3)32-21(19,4)5)18(31)12-8-11(22)6-7-14(12)26/h6-8,10,13,19,26H,9,22-23H2,1-5H3,(H,24,29)(H,27,28)/t10-,13+/m1/s1 INCHIAUX=UMFQATDMGWNVQI-MFKMUULPSA-N PUBMED=5asa_6.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292224 SCANS=10516 55.05492 3884.820068 57.647919 1422.099976 58.06583 5710.790039 58.995911 22632.080078 63.687801 1666.449951 63.869801 1554.280029 67.054764 7509.129883 69.070557 3315.449951 70.029404 3657.350098 70.065781 7545.140137 72.081497 3108.570068 73.011307 2241.340088 75.02729 2022.920044 75.675537 1486.849976 85.011726 1743.189941 86.096786 3066.530029 87.021782 3159.949951 87.026802 37578.890625 89.07132 4619.759766 92.54834 3002.800049 93.070229 2455.439941 95.080276 3669.899902 95.085983 43427.070312 96.044777 4223.209961 97.101562 19669.789062 98.024109 3604.129883 99.055557 19065.140625 108.04464 8837.549805 112.112488 9865.30957 113.070976 5577.359863 121.731308 1566.030029 124.039413 62944.570312 126.055077 1832.25 126.647476 2022.599976 127.050117 7714.689941 127.349983 1563.949951 129.073227 280678.46875 129.101761 4156.879883 129.222549 1633.650024 136.02861 1782.040039 136.039185 51257.371094 137.042679 2225.330078 140.053024 1943.709961 141.06572 37460.75 143.117905 4242.470215 144.076752 5375.75 146.099487 3565.790039 146.860458 2085.02002 152.034134 10041.730469 153.041885 5516.799805 154.049454 2165.719971 156.084137 2074.330078 156.149445 2121.179932 162.055206 2990.530029 166.122971 2224.899902 168.076706 2824.949951 169.060532 42207.789062 178.049332 10677.44043 179.053116 4515.890137 180.065109 17437.140625 186.087067 24717.830078 191.080063 2087.620117 193.097427 2287.0 199.126724 9706.580078 205.061859 2671.330078 206.044357 4451.279785 209.092453 3889.26001 217.13652 21340.080078 223.048447 2653.26001 223.07103 90144.71875 223.105499 4107.790039 234.04068 4725.160156 249.086823 36389.890625 269.056549 2795.399902 270.064301 5133.160156 271.070679 21755.960938 272.141815 7364.799805 276.097565 4200.240234 277.081696 10101.620117 279.115784 4647.720215 294.107819 73230.742188 296.140503 2953.840088 297.125244 16616.820312 311.063843 2600.209961 314.15332 17412.910156 321.119293 3482.100098 322.102295 24036.960938 339.130829 6845.419922 449.185638 6224.830078 467.196198 11848.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016292226 PEPMASS=467.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Alitame (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@H](C(=O)NC1C(C)(C)SC1(C)C)N(C(=O)c1cc(N)ccc1O)C(=O)[C@@H](N)CC(=O)O INCHI=InChI=1S/C21H30N4O6S/c1-10(16(29)24-19-20(2,3)32-21(19,4)5)25(18(31)13(23)9-15(27)28)17(30)12-8-11(22)6-7-14(12)26/h6-8,10,13,19,26H,9,22-23H2,1-5H3,(H,24,29)(H,27,28)/t10-,13+/m1/s1 INCHIAUX=SFWZESACZPTFPK-MFKMUULPSA-N PUBMED=5asa_6.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292226 SCANS=10517 55.05492 3884.820068 57.647919 1422.099976 58.06583 5710.790039 58.995911 22632.080078 63.687801 1666.449951 63.869801 1554.280029 67.054764 7509.129883 69.070557 3315.449951 70.029404 3657.350098 70.065781 7545.140137 72.081497 3108.570068 73.011307 2241.340088 75.02729 2022.920044 75.675537 1486.849976 85.011726 1743.189941 86.096786 3066.530029 87.021782 3159.949951 87.026802 37578.890625 89.07132 4619.759766 92.54834 3002.800049 93.070229 2455.439941 95.080276 3669.899902 95.085983 43427.070312 96.044777 4223.209961 97.101562 19669.789062 98.024109 3604.129883 99.055557 19065.140625 108.04464 8837.549805 112.112488 9865.30957 113.070976 5577.359863 121.731308 1566.030029 124.039413 62944.570312 126.055077 1832.25 126.647476 2022.599976 127.050117 7714.689941 127.349983 1563.949951 129.073227 280678.46875 129.101761 4156.879883 129.222549 1633.650024 136.02861 1782.040039 136.039185 51257.371094 137.042679 2225.330078 140.053024 1943.709961 141.06572 37460.75 143.117905 4242.470215 144.076752 5375.75 146.099487 3565.790039 146.860458 2085.02002 152.034134 10041.730469 153.041885 5516.799805 154.049454 2165.719971 156.084137 2074.330078 156.149445 2121.179932 162.055206 2990.530029 166.122971 2224.899902 168.076706 2824.949951 169.060532 42207.789062 178.049332 10677.44043 179.053116 4515.890137 180.065109 17437.140625 186.087067 24717.830078 191.080063 2087.620117 193.097427 2287.0 199.126724 9706.580078 205.061859 2671.330078 206.044357 4451.279785 209.092453 3889.26001 217.13652 21340.080078 223.048447 2653.26001 223.07103 90144.71875 223.105499 4107.790039 234.04068 4725.160156 249.086823 36389.890625 269.056549 2795.399902 270.064301 5133.160156 271.070679 21755.960938 272.141815 7364.799805 276.097565 4200.240234 277.081696 10101.620117 279.115784 4647.720215 294.107819 73230.742188 296.140503 2953.840088 297.125244 16616.820312 311.063843 2600.209961 314.15332 17412.910156 321.119293 3482.100098 322.102295 24036.960938 339.130829 6845.419922 449.185638 6224.830078 467.196198 11848.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016292228 PEPMASS=273.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Tyramine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NCCc2ccc(O)cc2)c1 INCHI=InChI=1S/C15H16N2O3/c16-11-3-6-14(19)13(9-11)15(20)17-8-7-10-1-4-12(18)5-2-10/h1-6,9,18-19H,7-8,16H2,(H,17,20) INCHIAUX=RETBGHYALFUOBB-UHFFFAOYSA-N PUBMED=5asa_6.mzML:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292228 SCANS=10518 50.3633 1235.900024 55.779339 1140.800049 61.265659 1277.430054 80.050117 10075.860352 86.096977 4500.620117 91.054733 3068.929932 92.550667 3251.899902 93.070351 8423.160156 95.037086 6936.970215 100.171677 1241.150024 103.054779 4965.720215 107.049744 2660.370117 108.04467 37482.378906 112.094658 1609.73999 121.064934 259839.578125 123.04393 2285.959961 123.895927 1361.160034 126.055054 17006.080078 134.059967 2155.699951 136.039215 415077.09375 138.091187 53865.390625 156.149475 2205.580078 157.153656 1696.569946 214.210571 4531.290039 228.101105 3843.050049 229.115677 3878.070068 238.791122 1643.160034 256.09549 2086.370117 273.098053 2162.050049 273.123413 3734.090088 END IONS BEGIN IONS TITLE=CCMSLIB00016292230 PEPMASS=273.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Tyramine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1ccc(O)c(C(=O)NCCc2ccc(O)cc2)c1 INCHI=InChI=1S/C15H16N2O3/c16-11-3-6-14(19)13(9-11)15(20)17-8-7-10-1-4-12(18)5-2-10/h1-6,9,18-19H,7-8,16H2,(H,17,20) INCHIAUX=RETBGHYALFUOBB-UHFFFAOYSA-N PUBMED=5asa_6.mzML:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292230 SCANS=10519 51.02393 1810.27002 51.534031 2072.889893 53.039539 2288.98999 55.275921 1792.650024 57.490829 1858.170044 63.15934 1746.829956 67.461273 2053.540039 77.039413 4533.080078 80.045799 3717.649902 80.050117 54782.839844 86.09697 4747.149902 91.049713 3263.300049 91.054771 31954.400391 92.050003 5846.600098 92.548523 11889.459961 93.070381 63222.0 95.031761 3396.350098 95.03701 28205.869141 95.042557 3292.800049 95.049553 17301.669922 103.054482 51146.140625 105.044907 6752.720215 105.900101 2029.630005 108.044701 188123.703125 108.055557 2716.030029 109.047974 7298.790039 110.060364 81858.523438 111.044113 6319.629883 111.092041 2994.719971 121.064934 840871.75 121.082832 5996.160156 126.055008 51434.800781 127.058388 2570.310059 130.086166 4390.169922 135.055298 9167.05957 135.064407 2531.219971 136.017563 12821.019531 136.021851 6820.370117 136.039246 1703688.0 136.056519 11241.959961 136.060699 12836.280273 136.066895 4656.870117 137.042664 37528.378906 138.044327 33390.730469 138.091263 111435.34375 153.06572 36678.929688 154.049744 90131.703125 158.075119 3016.939941 164.070007 4272.620117 170.117584 2001.0 170.165176 4596.390137 179.081451 4230.97998 215.024841 2023.01001 215.736664 2617.639893 255.0746 2564.360107 273.078949 3653.080078 273.094299 6907.549805 273.12326 199433.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016292232 PEPMASS=467.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Alitame (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)c1cc(N)ccc1O)C(=O)NC1C(C)(C)SC1(C)C INCHI=InChI=1S/C21H30N4O6S/c1-10(16(29)25-19-20(2,3)32-21(19,4)5)23-18(31)13(9-15(27)28)24-17(30)12-8-11(22)6-7-14(12)26/h6-8,10,13,19,26H,9,22H2,1-5H3,(H,23,31)(H,24,30)(H,25,29)(H,27,28)/t10-,13+/m1/s1 INCHIAUX=ISGJFHJQRPIGMF-MFKMUULPSA-N PUBMED=5asa_6.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292232 SCANS=10520 55.05492 3884.820068 57.647919 1422.099976 58.06583 5710.790039 58.995911 22632.080078 63.687801 1666.449951 63.869801 1554.280029 67.054764 7509.129883 69.070557 3315.449951 70.029404 3657.350098 70.065781 7545.140137 72.081497 3108.570068 73.011307 2241.340088 75.02729 2022.920044 75.675537 1486.849976 85.011726 1743.189941 86.096786 3066.530029 87.021782 3159.949951 87.026802 37578.890625 89.07132 4619.759766 92.54834 3002.800049 93.070229 2455.439941 95.080276 3669.899902 95.085983 43427.070312 96.044777 4223.209961 97.101562 19669.789062 98.024109 3604.129883 99.055557 19065.140625 108.04464 8837.549805 112.112488 9865.30957 113.070976 5577.359863 121.731308 1566.030029 124.039413 62944.570312 126.055077 1832.25 126.647476 2022.599976 127.050117 7714.689941 127.349983 1563.949951 129.073227 280678.46875 129.101761 4156.879883 129.222549 1633.650024 136.02861 1782.040039 136.039185 51257.371094 137.042679 2225.330078 140.053024 1943.709961 141.06572 37460.75 143.117905 4242.470215 144.076752 5375.75 146.099487 3565.790039 146.860458 2085.02002 152.034134 10041.730469 153.041885 5516.799805 154.049454 2165.719971 156.084137 2074.330078 156.149445 2121.179932 162.055206 2990.530029 166.122971 2224.899902 168.076706 2824.949951 169.060532 42207.789062 178.049332 10677.44043 179.053116 4515.890137 180.065109 17437.140625 186.087067 24717.830078 191.080063 2087.620117 193.097427 2287.0 199.126724 9706.580078 205.061859 2671.330078 206.044357 4451.279785 209.092453 3889.26001 217.13652 21340.080078 223.048447 2653.26001 223.07103 90144.71875 223.105499 4107.790039 234.04068 4725.160156 249.086823 36389.890625 269.056549 2795.399902 270.064301 5133.160156 271.070679 21755.960938 272.141815 7364.799805 276.097565 4200.240234 277.081696 10101.620117 279.115784 4647.720215 294.107819 73230.742188 296.140503 2953.840088 297.125244 16616.820312 311.063843 2600.209961 314.15332 17412.910156 321.119293 3482.100098 322.102295 24036.960938 339.130829 6845.419922 449.185638 6224.830078 467.196198 11848.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016292234 PEPMASS=514.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Neotame (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](Cc1ccccc1)N(C(=O)c1cc(N)ccc1O)C(=O)[C@H](CC(=O)O)NCCC(C)(C)C INCHI=InChI=1S/C27H35N3O7/c1-27(2,3)12-13-29-20(16-23(32)33)25(35)30(24(34)19-15-18(28)10-11-22(19)31)21(26(36)37-4)14-17-8-6-5-7-9-17/h5-11,15,20-21,29,31H,12-14,16,28H2,1-4H3,(H,32,33)/t20-,21-/m0/s1 INCHIAUX=RFWHNMDRAGFZFL-SFTDATJTSA-N PUBMED=5asa_6.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292234 SCANS=10521 57.070759 13410.769531 57.138901 3722.330078 80.050133 2780.570068 84.044746 3360.689941 85.101768 51265.398438 91.054749 154281.5 92.551987 4371.200195 98.06031 9925.320312 102.128067 10525.110352 103.054092 5521.339844 112.112427 20931.849609 114.678574 2117.620117 118.065063 2921.090088 120.080902 192276.078125 121.064934 14942.780273 128.143417 80999.0 130.065308 13115.769531 130.07341 2431.02002 131.048843 5252.879883 134.023544 2075.610107 136.039307 14186.410156 140.106918 20406.439453 142.122864 3399.159912 142.650757 2309.790039 152.034256 12921.900391 154.050919 2444.280029 154.064575 2619.600098 154.122589 53820.46875 160.038956 5795.549805 162.018799 3145.530029 163.075119 6072.850098 167.11795 5890.029785 168.12558 4212.72998 172.074631 2386.350098 175.086472 14840.070312 178.049484 27275.179688 178.086121 7203.109863 180.101669 79819.84375 181.771973 2136.030029 182.059418 3115.699951 190.085693 7315.140137 196.060104 11458.230469 200.070282 21272.619141 204.174454 10729.169922 204.431427 2050.320068 228.064743 5612.160156 231.185287 91875.390625 234.038879 3409.47998 259.180145 561836.5625 260.09082 12372.290039 273.196564 3083.459961 287.175659 3011.120117 289.154144 71382.710938 291.204376 4148.830078 301.190002 5761.310059 307.164703 388093.625 319.030212 3149.22998 319.201141 751277.9375 320.203766 3714.219971 336.108612 2389.830078 361.212219 7437.209961 433.416656 2593.290039 454.231384 6773.990234 496.242218 6890.370117 514.254578 60337.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016292236 PEPMASS=536.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Neotame (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COC(=O)[C@H](Cc1ccccc1)N(C(=O)c1cc(N)ccc1O)C(=O)[C@H](CC(=O)O)NCCC(C)(C)C INCHI=InChI=1S/C27H35N3O7/c1-27(2,3)12-13-29-20(16-23(32)33)25(35)30(24(34)19-15-18(28)10-11-22(19)31)21(26(36)37-4)14-17-8-6-5-7-9-17/h5-11,15,20-21,29,31H,12-14,16,28H2,1-4H3,(H,32,33)/t20-,21-/m0/s1 INCHIAUX=RFWHNMDRAGFZFL-SFTDATJTSA-N PUBMED=5asa_6.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292236 SCANS=10522 57.580349 1710.859985 59.57872 3124.26001 59.581631 8693.900391 92.550247 19715.529297 103.978668 1709.310059 111.827667 1976.680054 117.246643 1814.069946 120.081047 2510.030029 136.039978 1994.72998 159.608459 1809.390015 168.127579 1894.140015 259.180145 5366.379883 272.930634 2025.869995 294.175232 2126.639893 341.180939 8683.0 391.798676 2094.030029 417.104095 13344.230469 435.115326 26332.169922 518.225281 40585.769531 536.236023 157208.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016292238 PEPMASS=264.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-Amino-1,2,4-triazole-5-carboxylic acid hydrate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1n[nH]c(C(=O)Nc2ccc(O)c(C(=O)O)c2)n1 INCHI=InChI=1S/C10H9N5O4/c11-10-13-7(14-15-10)8(17)12-4-1-2-6(16)5(3-4)9(18)19/h1-3,16H,(H,12,17)(H,18,19)(H3,11,13,14,15) INCHIAUX=ZIXFEWZFXWOJMK-UHFFFAOYSA-N PUBMED=5asa_14.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292238 SCANS=10523 57.045582 7929.72998 61.51453 16189.610352 66.017067 9497.839844 68.02504 16988.380859 69.009048 97035.257812 71.060898 10795.759766 72.045113 114775.257812 76.374893 7476.390137 78.046837 16655.0 80.050117 73314.226562 82.065872 9726.370117 84.044724 8702.530273 85.05143 973155.0 86.096817 12367.30957 92.049843 26668.699219 92.548729 13068.790039 92.553772 8344.290039 94.004097 12501.419922 95.036926 36297.320312 100.039513 9239.879883 105.033783 29614.210938 106.02916 31255.529297 108.044662 269164.21875 108.080757 11349.759766 109.048103 12964.209961 110.060608 14532.509766 111.030006 68722.90625 115.086777 19937.960938 117.0448 33778.53125 117.181976 8715.330078 119.060478 96206.890625 120.044319 42410.488281 120.08094 8383.099609 122.059967 53343.578125 123.092033 39929.070312 126.055153 65903.523438 129.020615 45760.941406 129.024734 34209.511719 129.04071 6431824.5 129.056503 37174.828125 129.060684 40378.148438 129.102112 38976.378906 130.039459 16771.730469 131.045425 16266.509766 134.024094 16441.990234 135.031265 16564.589844 135.055588 10982.730469 135.091507 81850.34375 136.017639 24007.609375 136.039185 3067222.5 136.074402 14549.070312 136.099167 24145.179688 137.04274 77953.296875 144.055923 15622.94043 145.039673 78482.25 145.050629 12413.400391 146.023911 47012.558594 146.060043 10240.650391 147.055206 142693.8125 147.091446 29540.699219 148.039154 23713.390625 148.075439 17157.029297 149.107407 18669.859375 150.115112 23332.740234 152.034058 34942.078125 153.041946 55166.421875 154.050034 55295.128906 157.050781 12420.419922 158.034149 10193.919922 160.05011 24805.460938 161.776489 9693.280273 162.018356 1603460.75 162.091232 31375.099609 163.049469 38963.640625 163.086304 201177.09375 164.033951 43471.050781 164.094406 214437.984375 165.092239 14737.959961 172.04924 10597.05957 172.062439 10342.330078 173.034286 103772.273438 177.052292 9834.820312 177.102036 14709.980469 178.037308 8981.540039 179.044937 422571.6875 179.081161 252816.734375 179.096146 6164.040039 184.061768 10843.889648 191.045349 170444.421875 191.081238 1442692.375 191.116806 14781.599609 192.067154 7608.379883 192.084381 57192.929688 193.086136 125671.65625 195.112549 18585.769531 200.056625 201134.03125 202.071823 38084.21875 209.055817 108178.40625 209.091782 988626.3125 210.094864 12379.610352 211.097549 59977.679688 218.067902 84880.96875 219.076096 1260181.0 219.111832 45008.019531 220.082275 15968.610352 222.123444 68140.203125 228.051147 681899.625 231.170197 8336.179688 246.009338 41722.460938 246.019775 34396.648438 246.061829 5986851.0 246.103806 32238.460938 246.11496 46058.828125 264.072418 3009819.75 264.133759 827263.8125 264.167206 11206.089844 264.174713 16489.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016292240 PEPMASS=307.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-Amino-4-chlorobenzoic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Nc1cc(C(=O)Nc2ccc(O)c(C(=O)O)c2)ccc1Cl INCHI=InChI=1S/C14H11ClN2O4/c15-10-3-1-7(5-11(10)16)13(19)17-8-2-4-12(18)9(6-8)14(20)21/h1-6,18H,16H2,(H,17,19)(H,20,21) INCHIAUX=QMWYTJFOOFDVGP-UHFFFAOYSA-N PUBMED=5asa_14.mzML:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292240 SCANS=10524 53.564301 4287.290039 70.432983 4452.509766 76.760513 7604.640137 81.034103 10564.570312 90.034248 68159.109375 91.539726 5216.109863 92.049896 21961.720703 92.551941 66574.226562 93.057709 22591.210938 99.000061 11390.700195 102.010696 11379.740234 106.029182 10292.860352 108.044823 58436.5 109.052467 13828.110352 126.010483 154060.34375 128.026169 375320.15625 134.023331 13344.639648 136.039124 19761.669922 137.023438 11919.709961 142.004532 5392.209961 144.02095 1046777.4375 152.0215 11025.419922 152.034088 267169.03125 153.964493 9775.599609 153.971756 14832.580078 153.979187 55961.109375 153.984558 42567.871094 154.005249 7279713.5 154.026169 40244.589844 154.031296 52025.410156 154.038788 16854.949219 162.018478 12071.549805 170.059479 6442.47998 180.029114 27031.259766 182.060181 6039.399902 197.070831 6253.52002 198.054626 11879.169922 198.079346 7921.810059 200.070236 5567.810059 225.065445 20002.410156 226.07222 26283.060547 233.047424 10918.509766 261.043518 24182.919922 263.057526 44814.320312 284.348206 5967.490234 289.036926 1559506.25 307.047455 1834315.5 END IONS BEGIN IONS TITLE=CCMSLIB00016292242 PEPMASS=349.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_N-Phenylanthranilic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)c1cc(NC(=O)c2ccccc2Nc2ccccc2)ccc1O INCHI=InChI=1S/C20H16N2O4/c23-18-11-10-14(12-16(18)20(25)26)22-19(24)15-8-4-5-9-17(15)21-13-6-2-1-3-7-13/h1-12,21,23H,(H,22,24)(H,25,26) INCHIAUX=UYKIFBYUGJVJMZ-UHFFFAOYSA-N PUBMED=5asa_14.mzML:scan:2932 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292242 SCANS=10525 63.41375 26881.359375 68.459747 24937.259766 70.473534 27115.660156 70.859917 25764.550781 77.039627 37919.921875 92.548027 110833.773438 92.554352 70019.9375 94.724083 29882.189453 123.091293 29437.580078 135.829605 29860.5 137.263031 36355.71875 141.06958 54334.109375 166.064957 68370.453125 167.072662 2592126.75 168.080597 726750.3125 169.06395 45462.53125 178.065186 83815.203125 179.060196 32796.210938 195.06781 1203719.375 195.994827 58046.839844 196.016129 101222.898438 196.027313 190551.28125 196.037628 508254.84375 196.0755 81259344.0 196.104782 350952.46875 196.113342 513470.28125 196.145233 90203.453125 206.842438 33721.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016292245 PEPMASS=377.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Mefenamic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(Nc2ccccc2C(=O)Nc2ccc(O)c(C(=O)O)c2)c1C INCHI=InChI=1S/C22H20N2O4/c1-13-6-5-9-18(14(13)2)24-19-8-4-3-7-16(19)21(26)23-15-10-11-20(25)17(12-15)22(27)28/h3-12,24-25H,1-2H3,(H,23,26)(H,27,28) INCHIAUX=SOWAKYZUGKHNOQ-UHFFFAOYSA-N PUBMED=5asa_14.mzML:scan:3010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292245 SCANS=10526 52.26973 11963.280273 52.272079 5342.200195 54.098011 4124.810059 54.100189 8689.839844 56.02549 32314.300781 56.02845 8489.620117 65.422234 2885.699951 77.036087 3449.419922 77.039787 8637.009766 92.552643 14051.209961 93.182449 2966.459961 108.045341 4739.779785 116.8741 3560.179932 123.091797 18778.199219 129.102112 14137.849609 132.044052 8634.660156 136.038727 5881.430176 146.059525 5265.689941 152.063187 8524.549805 167.071793 12264.370117 168.078064 4458.709961 178.064926 6586.330078 179.071259 27102.269531 179.08667 5492.5 180.080475 432190.40625 181.088272 207158.421875 182.060623 12056.459961 183.067535 44873.671875 184.073914 5293.629883 191.071533 6090.850098 193.088425 6494.660156 194.060043 5478.450195 194.096512 42263.089844 195.067993 13750.839844 195.102188 5451.930176 196.07547 128430.859375 196.112289 11059.94043 197.078964 107922.828125 206.096878 14595.410156 207.068115 16743.679688 207.103745 15402.160156 208.075607 482628.78125 209.04155 36881.160156 209.083344 6303699.5 209.11528 34685.019531 209.124878 41781.980469 210.0867 7408.790039 211.060638 5560.509766 222.09137 161975.453125 223.099335 126507.890625 224.007477 7490.049805 224.034348 27040.060547 224.047302 61933.570312 224.060913 158104.84375 224.07019 140637.9375 224.106689 24706740.0 224.142014 134689.078125 224.15271 172078.34375 224.165909 51172.738281 224.178864 31953.929688 224.192856 19929.009766 224.202866 12865.049805 224.25589 6411.5 225.110626 36157.148438 269.109161 6651.0 270.115631 10434.459961 297.194763 11704.929688 298.110474 5749.22998 313.131165 8161.040039 341.128754 10892.269531 359.139343 9320.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016292247 PEPMASS=377.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Mefenamic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=Cc1cccc(Nc2ccccc2C(=O)Nc2ccc(O)c(C(=O)O)c2)c1C INCHI=InChI=1S/C22H20N2O4/c1-13-6-5-9-18(14(13)2)24-19-8-4-3-7-16(19)21(26)23-15-10-11-20(25)17(12-15)22(27)28/h3-12,24-25H,1-2H3,(H,23,26)(H,27,28) INCHIAUX=SOWAKYZUGKHNOQ-UHFFFAOYSA-N PUBMED=5asa_14.mzML:scan:3679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292247 SCANS=10527 56.466709 1382.98999 60.421719 1349.530029 66.124657 1568.589966 91.26107 1336.150024 92.518158 1583.5 92.550484 3931.800049 97.503319 1415.420044 152.886169 1690.680054 180.080185 5101.680176 193.097885 1664.550049 196.074936 2803.389893 208.075516 4888.580078 209.083145 76458.171875 212.979568 1602.689941 222.092712 1850.140015 224.106598 425209.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016292249 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-Amino-3-phenylpropanoic Acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(CC(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1 INCHI=InChI=1S/C16H16N2O4/c17-13(10-4-2-1-3-5-10)9-15(20)18-11-6-7-14(19)12(8-11)16(21)22/h1-8,13,19H,9,17H2,(H,18,20)(H,21,22) INCHIAUX=ISSNSTIMFMINJB-UHFFFAOYSA-N PUBMED=5asa_14.mzML:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292249 SCANS=10528 51.023972 8112.22998 58.06601 28049.830078 65.986526 4649.02002 77.039299 8023.399902 78.034637 9062.780273 79.054848 103726.960938 79.059448 5345.160156 80.014 7484.379883 84.081261 31409.109375 86.060631 10823.419922 86.096863 41053.878906 91.953377 5185.140137 92.049896 10221.589844 92.551163 11871.839844 95.049553 27238.039062 103.054573 98527.796875 103.123459 35956.089844 105.046303 9408.620117 105.055748 22167.730469 105.070221 3286000.25 105.085083 23153.730469 106.028976 35568.820312 106.065422 1184201.625 108.044693 23794.519531 115.054329 7467.359863 120.044693 13456.139648 128.10672 20095.359375 129.0923 12085.129883 129.102234 527334.1875 129.138168 7855.470215 131.049133 420728.84375 132.04451 21002.140625 134.023514 58955.851562 136.039093 89201.09375 137.041534 7278.970215 145.075851 13005.709961 146.023071 6855.299805 148.0392 45262.480469 148.075073 8240.400391 150.652634 5435.27002 152.008636 22161.960938 152.034073 2492307.75 154.038513 10043.830078 154.04985 29044.029297 157.075882 10688.849609 160.039169 114579.9375 162.017822 25798.929688 162.055283 15848.900391 166.049698 20887.349609 167.072906 13133.660156 168.06633 9870.950195 168.080612 191409.15625 171.055038 12550.860352 174.144577 9699.660156 174.159912 220506.625 178.049637 86502.796875 180.0289 575098.5625 180.079865 11559.459961 188.034027 50520.710938 188.137085 6278.279785 192.081497 11912.910156 194.096649 17377.960938 196.060013 134682.984375 196.075882 160099.84375 198.039291 13720.040039 198.090958 8631.070312 200.081253 11062.349609 204.080551 16583.730469 206.044479 184173.9375 210.091858 7858.470215 220.0746 8457.240234 222.091156 22271.25 224.053757 14003.05957 224.070267 609197.5 228.113647 16453.550781 238.085068 7772.97998 240.100601 34130.890625 242.014069 7329.27002 242.08078 2255625.75 242.132095 13878.769531 250.096252 27423.009766 256.107941 46000.558594 266.08075 272987.90625 266.109833 7177.370117 284.091248 768133.875 293.173492 5341.109863 301.114716 7422.339844 301.165131 45029.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016292251 PEPMASS=301.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_3-Amino-3-phenylpropanoic Acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=NC(CC(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1 INCHI=InChI=1S/C16H16N2O4/c17-13(10-4-2-1-3-5-10)9-15(20)18-11-6-7-14(19)12(8-11)16(21)22/h1-8,13,19H,9,17H2,(H,18,20)(H,21,22) INCHIAUX=ISSNSTIMFMINJB-UHFFFAOYSA-N PUBMED=5asa_14.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292251 SCANS=10529 65.039291 10994.379883 66.333801 1569.709961 67.997292 1836.319946 71.244522 1407.849976 72.045097 116321.46875 80.050056 11175.209961 80.744217 1550.540039 82.378227 1763.030029 92.050194 2174.790039 92.548393 12960.200195 92.554703 3646.080078 93.034088 5724.959961 95.036919 6379.52002 105.070679 2111.550049 105.612541 1888.560059 108.044693 38791.039062 108.051918 2091.02002 110.060272 117999.96875 111.044281 10158.290039 121.028488 407479.71875 121.038528 8292.610352 121.042389 2783.030029 126.054916 12792.160156 129.102585 4914.25 130.105911 2611.139893 131.049011 3274.379883 136.018402 3117.929932 136.039169 574630.0625 148.0392 3300.01001 152.033005 2692.090088 154.005646 7441.379883 154.049683 15850.69043 163.086121 2719.320068 166.050613 3674.110107 175.357925 1782.280029 177.527832 1936.51001 179.107605 1967.290039 181.063675 11859.070312 181.071243 11666.69043 181.096893 1733258.875 181.123642 7580.049805 181.130264 11200.780273 181.139603 3948.570068 184.169617 4890.129883 185.172592 9249.120117 230.23024 4957.330078 242.079636 2375.189941 256.059906 61561.230469 301.117554 7197.97998 303.09668 4390.97998 308.549164 2125.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016292253 PEPMASS=412.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaclopramide_mesaconic acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCN(CC)CCN(C(=O)/C(C)=C/C(=O)O)C(=O)c1cc(Cl)c(N)cc1OC INCHI=InChI=1S/C19H26ClN3O5/c1-5-22(6-2)7-8-23(18(26)12(3)9-17(24)25)19(27)13-10-14(20)15(21)11-16(13)28-4/h9-11H,5-8,21H2,1-4H3,(H,24,25)/b12-9+ INCHIAUX=HHKHKPJUJHXHRK-FMIVXFBMSA-N PUBMED=Metaclopramide_Mesaconic_acid.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292253 SCANS=10530 58.063419 5847.370117 58.066059 83850.023438 64.053413 4663.47998 67.018784 6024.459961 67.470818 4785.97998 68.050362 6144.740234 70.065849 17505.820312 72.081451 17734.509766 72.556938 5200.359863 74.097107 18740.210938 83.714417 5486.919922 84.081444 31892.119141 84.767181 12002.0 85.029007 66373.84375 86.060471 9514.5 86.097069 51531.300781 90.799728 5381.290039 92.548447 12580.280273 92.554626 20084.900391 96.045273 6149.830078 100.075737 6555.77002 100.112663 84172.539062 103.122726 5424.620117 112.039528 15087.070312 113.015953 8888.269531 113.023758 144158.609375 114.055397 8788.129883 120.044746 7670.899902 123.091919 56666.628906 124.039513 29247.070312 124.076469 7052.0 124.095367 9688.780273 126.091278 5781.02002 127.039146 26802.130859 127.048553 6547.47998 127.086563 6584.660156 128.026169 9305.230469 128.07045 14708.299805 129.102448 224570.71875 129.112091 10140.160156 131.034348 5603.779785 139.076141 7588.109863 139.086456 11161.879883 140.070877 42371.601562 140.99823 10311.040039 141.065445 40591.578125 142.049301 8347.259766 144.021164 10696.700195 147.080505 6243.080078 148.063141 35952.148438 152.071365 30105.25 153.065872 22153.699219 154.005173 11401.589844 154.073975 15813.269531 154.085968 8507.320312 155.081558 46583.71875 156.021271 59757.53125 156.065247 7738.560059 156.149536 8062.470215 157.005127 23240.480469 161.059555 8560.019531 167.081268 93478.882812 168.008591 22461.929688 168.021378 5934.799805 168.089584 16415.199219 168.993286 5954.359863 169.097839 17867.990234 169.999939 6535.399902 171.077148 6010.660156 175.076538 7219.419922 178.050659 6136.25 181.016586 15475.80957 181.097 136351.765625 182.024246 12142.389648 182.10495 119561.75 182.119919 7802.439941 183.008011 11092.030273 183.032089 452260.625 183.049164 9758.139648 183.112946 39866.929688 184.016068 1442421.375 185.000046 160299.640625 185.093033 17372.199219 186.012802 10894.320312 186.078842 6249.029785 187.00296 14742.759766 195.032593 13931.219727 195.094513 9534.280273 195.11293 341663.84375 196.07193 30361.289062 196.119476 11687.339844 197.093658 24938.449219 197.12851 55115.238281 198.124313 12142.950195 199.075394 7731.669922 203.067657 8140.509766 209.011963 36644.71875 209.99585 12494.179688 212.034317 156981.21875 213.01886 33137.890625 213.0681 10188.620117 213.086777 35971.488281 213.146362 14675.540039 214.073807 22750.169922 215.105362 5875.939941 223.107651 31789.369141 225.090164 7344.120117 226.050064 69853.90625 226.155029 42668.640625 227.058136 949131.1875 227.103958 20092.089844 227.162186 96457.171875 228.042343 241046.078125 228.059616 5565.560059 229.054764 13131.299805 231.098175 9709.120117 234.018158 9426.799805 235.107346 7834.560059 239.056641 8344.969727 240.111832 6695.720215 240.134308 10733.519531 240.170456 304970.9375 241.059555 5805.649902 241.084717 10531.929688 241.118118 114704.929688 241.17807 37340.75 242.068771 21819.279297 242.120697 13410.980469 243.076401 6128.939941 243.101181 13032.330078 249.042343 34306.210938 250.026123 13345.69043 251.058594 22900.189453 253.035965 27280.599609 255.133972 54267.21875 256.165466 21182.289062 257.080292 8447.150391 259.095673 13744.75 265.037872 7578.120117 266.113373 74472.460938 267.08902 11075.44043 268.166016 46103.839844 271.073242 35934.03125 277.037384 217883.125 277.117584 8995.200195 278.019104 40761.5 278.047577 44942.769531 279.05307 23288.839844 279.134216 12894.790039 280.061798 7417.850098 280.1651 9965.790039 282.181213 92722.726562 284.159912 7038.680176 285.07431 13495.0 285.16806 144331.78125 286.176025 95092.929688 289.081543 40973.671875 293.068665 133387.921875 295.048553 169369.546875 295.083588 18055.890625 295.128784 21436.599609 295.997437 8869.929688 296.031891 294935.25 296.061218 14077.110352 296.109772 9785.219727 296.159607 20883.759766 299.182587 9856.889648 300.147064 11045.040039 300.191864 9241.099609 303.093872 11516.339844 306.040161 12700.150391 307.053345 6426.620117 311.171478 196594.953125 313.07074 10298.950195 313.224274 10016.959961 315.086426 7881.209961 321.063721 76655.492188 323.124237 13162.419922 327.239227 135259.15625 331.079254 29904.060547 338.989136 40514.800781 339.006134 27488.939453 339.074188 5404236.5 339.142487 24437.529297 339.160217 35242.25 339.182617 14003.990234 340.185883 9942.620117 341.177795 6238.649902 341.217896 31828.980469 349.098572 9007.799805 359.074066 7303.209961 367.148926 129716.3125 367.241119 8814.320312 368.183746 29742.300781 376.141449 7710.529785 377.084076 7299.52002 394.160736 12441.519531 412.162842 637740.4375 412.209198 212567.3125 412.288147 36644.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016292255 PEPMASS=412.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaclopramide_mesaconic acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)/C=C(\C)C(=O)O)cc1OC INCHI=InChI=1S/C19H26ClN3O5/c1-5-23(6-2)8-7-21-18(25)13-10-14(20)15(11-16(13)28-4)22-17(24)9-12(3)19(26)27/h9-11H,5-8H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/b12-9+ INCHIAUX=RANOLYZFCPFREZ-FMIVXFBMSA-N PUBMED=Metaclopramide_Mesaconic_acid.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292255 SCANS=10531 58.063419 5847.370117 58.066059 83850.023438 64.053413 4663.47998 67.018784 6024.459961 67.470818 4785.97998 68.050362 6144.740234 70.065849 17505.820312 72.081451 17734.509766 72.556938 5200.359863 74.097107 18740.210938 83.714417 5486.919922 84.081444 31892.119141 84.767181 12002.0 85.029007 66373.84375 86.060471 9514.5 86.097069 51531.300781 90.799728 5381.290039 92.548447 12580.280273 92.554626 20084.900391 96.045273 6149.830078 100.075737 6555.77002 100.112663 84172.539062 103.122726 5424.620117 112.039528 15087.070312 113.015953 8888.269531 113.023758 144158.609375 114.055397 8788.129883 120.044746 7670.899902 123.091919 56666.628906 124.039513 29247.070312 124.076469 7052.0 124.095367 9688.780273 126.091278 5781.02002 127.039146 26802.130859 127.048553 6547.47998 127.086563 6584.660156 128.026169 9305.230469 128.07045 14708.299805 129.102448 224570.71875 129.112091 10140.160156 131.034348 5603.779785 139.076141 7588.109863 139.086456 11161.879883 140.070877 42371.601562 140.99823 10311.040039 141.065445 40591.578125 142.049301 8347.259766 144.021164 10696.700195 147.080505 6243.080078 148.063141 35952.148438 152.071365 30105.25 153.065872 22153.699219 154.005173 11401.589844 154.073975 15813.269531 154.085968 8507.320312 155.081558 46583.71875 156.021271 59757.53125 156.065247 7738.560059 156.149536 8062.470215 157.005127 23240.480469 161.059555 8560.019531 167.081268 93478.882812 168.008591 22461.929688 168.021378 5934.799805 168.089584 16415.199219 168.993286 5954.359863 169.097839 17867.990234 169.999939 6535.399902 171.077148 6010.660156 175.076538 7219.419922 178.050659 6136.25 181.016586 15475.80957 181.097 136351.765625 182.024246 12142.389648 182.10495 119561.75 182.119919 7802.439941 183.008011 11092.030273 183.032089 452260.625 183.049164 9758.139648 183.112946 39866.929688 184.016068 1442421.375 185.000046 160299.640625 185.093033 17372.199219 186.012802 10894.320312 186.078842 6249.029785 187.00296 14742.759766 195.032593 13931.219727 195.094513 9534.280273 195.11293 341663.84375 196.07193 30361.289062 196.119476 11687.339844 197.093658 24938.449219 197.12851 55115.238281 198.124313 12142.950195 199.075394 7731.669922 203.067657 8140.509766 209.011963 36644.71875 209.99585 12494.179688 212.034317 156981.21875 213.01886 33137.890625 213.0681 10188.620117 213.086777 35971.488281 213.146362 14675.540039 214.073807 22750.169922 215.105362 5875.939941 223.107651 31789.369141 225.090164 7344.120117 226.050064 69853.90625 226.155029 42668.640625 227.058136 949131.1875 227.103958 20092.089844 227.162186 96457.171875 228.042343 241046.078125 228.059616 5565.560059 229.054764 13131.299805 231.098175 9709.120117 234.018158 9426.799805 235.107346 7834.560059 239.056641 8344.969727 240.111832 6695.720215 240.134308 10733.519531 240.170456 304970.9375 241.059555 5805.649902 241.084717 10531.929688 241.118118 114704.929688 241.17807 37340.75 242.068771 21819.279297 242.120697 13410.980469 243.076401 6128.939941 243.101181 13032.330078 249.042343 34306.210938 250.026123 13345.69043 251.058594 22900.189453 253.035965 27280.599609 255.133972 54267.21875 256.165466 21182.289062 257.080292 8447.150391 259.095673 13744.75 265.037872 7578.120117 266.113373 74472.460938 267.08902 11075.44043 268.166016 46103.839844 271.073242 35934.03125 277.037384 217883.125 277.117584 8995.200195 278.019104 40761.5 278.047577 44942.769531 279.05307 23288.839844 279.134216 12894.790039 280.061798 7417.850098 280.1651 9965.790039 282.181213 92722.726562 284.159912 7038.680176 285.07431 13495.0 285.16806 144331.78125 286.176025 95092.929688 289.081543 40973.671875 293.068665 133387.921875 295.048553 169369.546875 295.083588 18055.890625 295.128784 21436.599609 295.997437 8869.929688 296.031891 294935.25 296.061218 14077.110352 296.109772 9785.219727 296.159607 20883.759766 299.182587 9856.889648 300.147064 11045.040039 300.191864 9241.099609 303.093872 11516.339844 306.040161 12700.150391 307.053345 6426.620117 311.171478 196594.953125 313.07074 10298.950195 313.224274 10016.959961 315.086426 7881.209961 321.063721 76655.492188 323.124237 13162.419922 327.239227 135259.15625 331.079254 29904.060547 338.989136 40514.800781 339.006134 27488.939453 339.074188 5404236.5 339.142487 24437.529297 339.160217 35242.25 339.182617 14003.990234 340.185883 9942.620117 341.177795 6238.649902 341.217896 31828.980469 349.098572 9007.799805 359.074066 7303.209961 367.148926 129716.3125 367.241119 8814.320312 368.183746 29742.300781 376.141449 7710.529785 377.084076 7299.52002 394.160736 12441.519531 412.162842 637740.4375 412.209198 212567.3125 412.288147 36644.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016292257 PEPMASS=412.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaclopramide_mesaconic acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCN(CC)CCN(C(=O)/C=C(\C)C(=O)O)C(=O)c1cc(Cl)c(N)cc1OC INCHI=InChI=1S/C19H26ClN3O5/c1-5-22(6-2)7-8-23(17(24)9-12(3)19(26)27)18(25)13-10-14(20)15(21)11-16(13)28-4/h9-11H,5-8,21H2,1-4H3,(H,26,27)/b12-9+ INCHIAUX=RYEKJVGNHDDPDO-FMIVXFBMSA-N PUBMED=Metaclopramide_Mesaconic_acid.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292257 SCANS=10532 58.063419 5847.370117 58.066059 83850.023438 64.053413 4663.47998 67.018784 6024.459961 67.470818 4785.97998 68.050362 6144.740234 70.065849 17505.820312 72.081451 17734.509766 72.556938 5200.359863 74.097107 18740.210938 83.714417 5486.919922 84.081444 31892.119141 84.767181 12002.0 85.029007 66373.84375 86.060471 9514.5 86.097069 51531.300781 90.799728 5381.290039 92.548447 12580.280273 92.554626 20084.900391 96.045273 6149.830078 100.075737 6555.77002 100.112663 84172.539062 103.122726 5424.620117 112.039528 15087.070312 113.015953 8888.269531 113.023758 144158.609375 114.055397 8788.129883 120.044746 7670.899902 123.091919 56666.628906 124.039513 29247.070312 124.076469 7052.0 124.095367 9688.780273 126.091278 5781.02002 127.039146 26802.130859 127.048553 6547.47998 127.086563 6584.660156 128.026169 9305.230469 128.07045 14708.299805 129.102448 224570.71875 129.112091 10140.160156 131.034348 5603.779785 139.076141 7588.109863 139.086456 11161.879883 140.070877 42371.601562 140.99823 10311.040039 141.065445 40591.578125 142.049301 8347.259766 144.021164 10696.700195 147.080505 6243.080078 148.063141 35952.148438 152.071365 30105.25 153.065872 22153.699219 154.005173 11401.589844 154.073975 15813.269531 154.085968 8507.320312 155.081558 46583.71875 156.021271 59757.53125 156.065247 7738.560059 156.149536 8062.470215 157.005127 23240.480469 161.059555 8560.019531 167.081268 93478.882812 168.008591 22461.929688 168.021378 5934.799805 168.089584 16415.199219 168.993286 5954.359863 169.097839 17867.990234 169.999939 6535.399902 171.077148 6010.660156 175.076538 7219.419922 178.050659 6136.25 181.016586 15475.80957 181.097 136351.765625 182.024246 12142.389648 182.10495 119561.75 182.119919 7802.439941 183.008011 11092.030273 183.032089 452260.625 183.049164 9758.139648 183.112946 39866.929688 184.016068 1442421.375 185.000046 160299.640625 185.093033 17372.199219 186.012802 10894.320312 186.078842 6249.029785 187.00296 14742.759766 195.032593 13931.219727 195.094513 9534.280273 195.11293 341663.84375 196.07193 30361.289062 196.119476 11687.339844 197.093658 24938.449219 197.12851 55115.238281 198.124313 12142.950195 199.075394 7731.669922 203.067657 8140.509766 209.011963 36644.71875 209.99585 12494.179688 212.034317 156981.21875 213.01886 33137.890625 213.0681 10188.620117 213.086777 35971.488281 213.146362 14675.540039 214.073807 22750.169922 215.105362 5875.939941 223.107651 31789.369141 225.090164 7344.120117 226.050064 69853.90625 226.155029 42668.640625 227.058136 949131.1875 227.103958 20092.089844 227.162186 96457.171875 228.042343 241046.078125 228.059616 5565.560059 229.054764 13131.299805 231.098175 9709.120117 234.018158 9426.799805 235.107346 7834.560059 239.056641 8344.969727 240.111832 6695.720215 240.134308 10733.519531 240.170456 304970.9375 241.059555 5805.649902 241.084717 10531.929688 241.118118 114704.929688 241.17807 37340.75 242.068771 21819.279297 242.120697 13410.980469 243.076401 6128.939941 243.101181 13032.330078 249.042343 34306.210938 250.026123 13345.69043 251.058594 22900.189453 253.035965 27280.599609 255.133972 54267.21875 256.165466 21182.289062 257.080292 8447.150391 259.095673 13744.75 265.037872 7578.120117 266.113373 74472.460938 267.08902 11075.44043 268.166016 46103.839844 271.073242 35934.03125 277.037384 217883.125 277.117584 8995.200195 278.019104 40761.5 278.047577 44942.769531 279.05307 23288.839844 279.134216 12894.790039 280.061798 7417.850098 280.1651 9965.790039 282.181213 92722.726562 284.159912 7038.680176 285.07431 13495.0 285.16806 144331.78125 286.176025 95092.929688 289.081543 40973.671875 293.068665 133387.921875 295.048553 169369.546875 295.083588 18055.890625 295.128784 21436.599609 295.997437 8869.929688 296.031891 294935.25 296.061218 14077.110352 296.109772 9785.219727 296.159607 20883.759766 299.182587 9856.889648 300.147064 11045.040039 300.191864 9241.099609 303.093872 11516.339844 306.040161 12700.150391 307.053345 6426.620117 311.171478 196594.953125 313.07074 10298.950195 313.224274 10016.959961 315.086426 7881.209961 321.063721 76655.492188 323.124237 13162.419922 327.239227 135259.15625 331.079254 29904.060547 338.989136 40514.800781 339.006134 27488.939453 339.074188 5404236.5 339.142487 24437.529297 339.160217 35242.25 339.182617 14003.990234 340.185883 9942.620117 341.177795 6238.649902 341.217896 31828.980469 349.098572 9007.799805 359.074066 7303.209961 367.148926 129716.3125 367.241119 8814.320312 368.183746 29742.300781 376.141449 7710.529785 377.084076 7299.52002 394.160736 12441.519531 412.162842 637740.4375 412.209198 212567.3125 412.288147 36644.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016292259 PEPMASS=412.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaclopramide_mesaconic acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)/C(C)=C/C(=O)O)cc1OC INCHI=InChI=1S/C19H26ClN3O5/c1-5-23(6-2)8-7-21-19(27)13-10-14(20)15(11-16(13)28-4)22-18(26)12(3)9-17(24)25/h9-11H,5-8H2,1-4H3,(H,21,27)(H,22,26)(H,24,25)/b12-9+ INCHIAUX=YTENTCKYLYMVJO-FMIVXFBMSA-N PUBMED=Metaclopramide_Mesaconic_acid.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292259 SCANS=10533 58.063419 5847.370117 58.066059 83850.023438 64.053413 4663.47998 67.018784 6024.459961 67.470818 4785.97998 68.050362 6144.740234 70.065849 17505.820312 72.081451 17734.509766 72.556938 5200.359863 74.097107 18740.210938 83.714417 5486.919922 84.081444 31892.119141 84.767181 12002.0 85.029007 66373.84375 86.060471 9514.5 86.097069 51531.300781 90.799728 5381.290039 92.548447 12580.280273 92.554626 20084.900391 96.045273 6149.830078 100.075737 6555.77002 100.112663 84172.539062 103.122726 5424.620117 112.039528 15087.070312 113.015953 8888.269531 113.023758 144158.609375 114.055397 8788.129883 120.044746 7670.899902 123.091919 56666.628906 124.039513 29247.070312 124.076469 7052.0 124.095367 9688.780273 126.091278 5781.02002 127.039146 26802.130859 127.048553 6547.47998 127.086563 6584.660156 128.026169 9305.230469 128.07045 14708.299805 129.102448 224570.71875 129.112091 10140.160156 131.034348 5603.779785 139.076141 7588.109863 139.086456 11161.879883 140.070877 42371.601562 140.99823 10311.040039 141.065445 40591.578125 142.049301 8347.259766 144.021164 10696.700195 147.080505 6243.080078 148.063141 35952.148438 152.071365 30105.25 153.065872 22153.699219 154.005173 11401.589844 154.073975 15813.269531 154.085968 8507.320312 155.081558 46583.71875 156.021271 59757.53125 156.065247 7738.560059 156.149536 8062.470215 157.005127 23240.480469 161.059555 8560.019531 167.081268 93478.882812 168.008591 22461.929688 168.021378 5934.799805 168.089584 16415.199219 168.993286 5954.359863 169.097839 17867.990234 169.999939 6535.399902 171.077148 6010.660156 175.076538 7219.419922 178.050659 6136.25 181.016586 15475.80957 181.097 136351.765625 182.024246 12142.389648 182.10495 119561.75 182.119919 7802.439941 183.008011 11092.030273 183.032089 452260.625 183.049164 9758.139648 183.112946 39866.929688 184.016068 1442421.375 185.000046 160299.640625 185.093033 17372.199219 186.012802 10894.320312 186.078842 6249.029785 187.00296 14742.759766 195.032593 13931.219727 195.094513 9534.280273 195.11293 341663.84375 196.07193 30361.289062 196.119476 11687.339844 197.093658 24938.449219 197.12851 55115.238281 198.124313 12142.950195 199.075394 7731.669922 203.067657 8140.509766 209.011963 36644.71875 209.99585 12494.179688 212.034317 156981.21875 213.01886 33137.890625 213.0681 10188.620117 213.086777 35971.488281 213.146362 14675.540039 214.073807 22750.169922 215.105362 5875.939941 223.107651 31789.369141 225.090164 7344.120117 226.050064 69853.90625 226.155029 42668.640625 227.058136 949131.1875 227.103958 20092.089844 227.162186 96457.171875 228.042343 241046.078125 228.059616 5565.560059 229.054764 13131.299805 231.098175 9709.120117 234.018158 9426.799805 235.107346 7834.560059 239.056641 8344.969727 240.111832 6695.720215 240.134308 10733.519531 240.170456 304970.9375 241.059555 5805.649902 241.084717 10531.929688 241.118118 114704.929688 241.17807 37340.75 242.068771 21819.279297 242.120697 13410.980469 243.076401 6128.939941 243.101181 13032.330078 249.042343 34306.210938 250.026123 13345.69043 251.058594 22900.189453 253.035965 27280.599609 255.133972 54267.21875 256.165466 21182.289062 257.080292 8447.150391 259.095673 13744.75 265.037872 7578.120117 266.113373 74472.460938 267.08902 11075.44043 268.166016 46103.839844 271.073242 35934.03125 277.037384 217883.125 277.117584 8995.200195 278.019104 40761.5 278.047577 44942.769531 279.05307 23288.839844 279.134216 12894.790039 280.061798 7417.850098 280.1651 9965.790039 282.181213 92722.726562 284.159912 7038.680176 285.07431 13495.0 285.16806 144331.78125 286.176025 95092.929688 289.081543 40973.671875 293.068665 133387.921875 295.048553 169369.546875 295.083588 18055.890625 295.128784 21436.599609 295.997437 8869.929688 296.031891 294935.25 296.061218 14077.110352 296.109772 9785.219727 296.159607 20883.759766 299.182587 9856.889648 300.147064 11045.040039 300.191864 9241.099609 303.093872 11516.339844 306.040161 12700.150391 307.053345 6426.620117 311.171478 196594.953125 313.07074 10298.950195 313.224274 10016.959961 315.086426 7881.209961 321.063721 76655.492188 323.124237 13162.419922 327.239227 135259.15625 331.079254 29904.060547 338.989136 40514.800781 339.006134 27488.939453 339.074188 5404236.5 339.142487 24437.529297 339.160217 35242.25 339.182617 14003.990234 340.185883 9942.620117 341.177795 6238.649902 341.217896 31828.980469 349.098572 9007.799805 359.074066 7303.209961 367.148926 129716.3125 367.241119 8814.320312 368.183746 29742.300781 376.141449 7710.529785 377.084076 7299.52002 394.160736 12441.519531 412.162842 637740.4375 412.209198 212567.3125 412.288147 36644.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016292261 PEPMASS=245.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaclopramide_indole-3-propionic-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCN(CC)C(=O)CCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H20N2O/c1-3-17(4-2)15(18)10-9-12-11-16-14-8-6-5-7-13(12)14/h5-8,11,16H,3-4,9-10H2,1-2H3 INCHIAUX=IHCDLGZKUNJTLY-UHFFFAOYSA-N PUBMED=Metaclopramide_Indole.mzML:scan:2003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292261 SCANS=10534 51.088711 1234.930054 55.018761 15504.240234 60.081619 1465.180054 74.097214 337503.28125 77.039459 1566.619995 86.060402 1975.670044 88.076263 1681.25 92.550484 2824.26001 103.054398 1593.48999 108.23642 1400.199951 113.035469 1669.51001 114.091614 2477.530029 116.107422 17871.160156 117.07 1486.98999 128.10704 7980.240234 129.102707 1509.099976 130.04538 4787.089844 130.065277 868444.0 134.190994 1745.800049 144.080841 41970.371094 158.09639 5598.549805 159.340271 1570.099976 159.657455 1616.52002 168.080704 13272.900391 172.075638 167858.328125 184.017349 2568.73999 185.107132 2363.120117 186.013168 6671.52002 186.0914 123969.023438 234.732819 1475.199951 245.164764 138666.6875 249.606613 1684.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016292263 PEPMASS=485.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaclopramide_indole-3-butyric-acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCN(CC)CCN(C(=O)CCCc1c[nH]c2ccccc12)C(=O)c1cc(Cl)c(N)cc1OC INCHI=InChI=1S/C26H33ClN4O3/c1-4-30(5-2)13-14-31(26(33)20-15-21(27)22(28)16-24(20)34-3)25(32)12-8-9-18-17-29-23-11-7-6-10-19(18)23/h6-7,10-11,15-17,29H,4-5,8-9,12-14,28H2,1-3H3 INCHIAUX=KHHUYGJSOFEQBM-UHFFFAOYSA-N PUBMED=Metaclopramide_Indole.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292263 SCANS=10535 50.262569 7872.290039 52.30431 9101.799805 53.914398 91865.34375 56.763741 12808.25 58.06596 12271.280273 64.329498 9728.820312 74.096817 13133.660156 84.081467 16277.080078 93.057602 15455.05957 100.112587 192782.78125 103.033371 18004.869141 106.647453 10196.040039 107.380173 11404.969727 109.051804 10875.959961 117.057388 14718.580078 120.044403 18905.990234 123.091827 191139.9375 124.095612 59424.519531 128.02626 22843.970703 129.102203 31739.300781 130.065247 342468.59375 131.068314 12138.05957 140.997742 39675.851562 143.072723 66204.03125 144.021057 36095.378906 144.080719 224805.578125 146.060394 69125.929688 148.063217 53766.179688 156.021088 131556.4375 156.080948 34865.578125 157.005325 12422.150391 158.09642 177646.640625 166.097931 18203.970703 167.072876 26991.119141 168.008392 64202.289062 168.080734 336201.71875 168.991745 13339.290039 169.999847 33252.621094 182.023544 15493.629883 182.096634 14554.410156 183.031998 1058857.625 183.048859 27925.179688 184.016006 4400235.5 184.049408 24983.679688 185.000061 78345.429688 186.013 278853.125 186.09137 1467023.0 187.003372 51945.25 200.107086 63915.851562 211.026657 16561.25 212.034622 830559.125 213.020905 19041.720703 213.042099 57040.191406 219.076035 21650.480469 225.043533 15184.19043 226.048492 13364.730469 227.058075 6664771.0 227.103867 33863.550781 228.041885 272794.25 228.06311 18882.669922 229.054947 216188.984375 237.042725 17579.960938 253.036743 17600.679688 255.05423 16707.160156 281.068726 37967.878906 295.084808 36445.710938 317.129669 20648.810547 359.153412 11066.80957 369.021423 50800.46875 369.099762 333247.25 412.02359 31097.560547 412.066254 376339.0625 412.142212 9025032.0 412.233398 50298.589844 412.25528 58077.261719 414.278198 17430.050781 485.163788 56436.53125 485.231049 1819821.25 END IONS BEGIN IONS TITLE=CCMSLIB00016292265 PEPMASS=259.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaclopramide_indole-3-butyric-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCN(CC)C(=O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H22N2O/c1-3-18(4-2)16(19)11-7-8-13-12-17-15-10-6-5-9-14(13)15/h5-6,9-10,12,17H,3-4,7-8,11H2,1-2H3 INCHIAUX=CRDBZMXHDQAHLL-UHFFFAOYSA-N PUBMED=Metaclopramide_Indole.mzML:scan:2510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292265 SCANS=10536 55.018742 178490.921875 56.046299 16963.800781 56.047569 27336.119141 56.050388 1108266.875 56.052738 14102.120117 56.053261 21342.289062 60.061588 10839.389648 63.023899 14977.290039 69.03434 62196.25 74.060806 422488.5 74.097137 24547.25 77.039497 23312.609375 80.305153 13680.330078 84.829903 12412.820312 85.640106 11154.05957 88.076363 13301.209961 88.107407 24441.130859 88.112679 417490.59375 92.549187 28758.570312 103.054672 29901.650391 104.197906 10545.240234 115.054771 22495.189453 117.057564 337005.90625 117.069748 85969.703125 118.065331 104334.289062 129.069855 41931.609375 130.065231 8177713.0 130.085602 59399.71875 131.07283 76724.296875 131.084991 36378.449219 132.080582 81388.289062 134.060699 13000.519531 141.069992 33513.539062 142.12265 37676.949219 143.063766 10029.620117 143.072968 676507.5 144.044037 29560.099609 144.080765 2774463.75 146.331268 13136.769531 155.059784 17322.509766 156.080719 281290.4375 157.088638 46050.039062 158.060272 20603.429688 158.09639 1828263.25 166.06459 23502.410156 167.073029 474783.75 168.080704 3732731.5 172.075592 141350.296875 181.785522 15229.5 183.092606 37726.089844 184.076187 150981.734375 185.084091 30273.730469 186.017029 39115.558594 186.046204 95795.226562 186.056656 191628.796875 186.063919 186470.40625 186.091339 34212372.0 186.118225 169079.828125 186.126221 244892.8125 186.155624 36049.148438 202.087662 25835.560547 203.074341 16981.410156 203.094055 1027794.75 203.113831 27707.359375 223.122147 26061.669922 241.134064 74421.828125 259.146332 66738.34375 259.180359 116463.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016292267 PEPMASS=485.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaclopramide_indole-3-butyric-acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)CCCc2c[nH]c3ccccc23)cc1OC INCHI=InChI=1S/C26H33ClN4O3/c1-4-31(5-2)14-13-28-26(33)20-15-21(27)23(16-24(20)34-3)30-25(32)12-8-9-18-17-29-22-11-7-6-10-19(18)22/h6-7,10-11,15-17,29H,4-5,8-9,12-14H2,1-3H3,(H,28,33)(H,30,32) INCHIAUX=KKACIAMDPFZCGT-UHFFFAOYSA-N PUBMED=Metaclopramide_Indole.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292267 SCANS=10537 50.262569 7872.290039 52.30431 9101.799805 53.914398 91865.34375 56.763741 12808.25 58.06596 12271.280273 64.329498 9728.820312 74.096817 13133.660156 84.081467 16277.080078 93.057602 15455.05957 100.112587 192782.78125 103.033371 18004.869141 106.647453 10196.040039 107.380173 11404.969727 109.051804 10875.959961 117.057388 14718.580078 120.044403 18905.990234 123.091827 191139.9375 124.095612 59424.519531 128.02626 22843.970703 129.102203 31739.300781 130.065247 342468.59375 131.068314 12138.05957 140.997742 39675.851562 143.072723 66204.03125 144.021057 36095.378906 144.080719 224805.578125 146.060394 69125.929688 148.063217 53766.179688 156.021088 131556.4375 156.080948 34865.578125 157.005325 12422.150391 158.09642 177646.640625 166.097931 18203.970703 167.072876 26991.119141 168.008392 64202.289062 168.080734 336201.71875 168.991745 13339.290039 169.999847 33252.621094 182.023544 15493.629883 182.096634 14554.410156 183.031998 1058857.625 183.048859 27925.179688 184.016006 4400235.5 184.049408 24983.679688 185.000061 78345.429688 186.013 278853.125 186.09137 1467023.0 187.003372 51945.25 200.107086 63915.851562 211.026657 16561.25 212.034622 830559.125 213.020905 19041.720703 213.042099 57040.191406 219.076035 21650.480469 225.043533 15184.19043 226.048492 13364.730469 227.058075 6664771.0 227.103867 33863.550781 228.041885 272794.25 228.06311 18882.669922 229.054947 216188.984375 237.042725 17579.960938 253.036743 17600.679688 255.05423 16707.160156 281.068726 37967.878906 295.084808 36445.710938 317.129669 20648.810547 359.153412 11066.80957 369.021423 50800.46875 369.099762 333247.25 412.02359 31097.560547 412.066254 376339.0625 412.142212 9025032.0 412.233398 50298.589844 412.25528 58077.261719 414.278198 17430.050781 485.163788 56436.53125 485.231049 1819821.25 END IONS BEGIN IONS TITLE=CCMSLIB00016292269 PEPMASS=457.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaclopramide_indole-3-butyric-acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCN(CCNC(=O)c1cc(Cl)c(N)cc1OC)C(=O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C24H29ClN4O3/c1-3-29(12-11-27-24(31)18-13-19(25)20(26)14-22(18)32-2)23(30)10-6-7-16-15-28-21-9-5-4-8-17(16)21/h4-5,8-9,13-15,28H,3,6-7,10-12,26H2,1-2H3,(H,27,31) INCHIAUX=JYXNBWXFZVZJCH-UHFFFAOYSA-N PUBMED=Metaclopramide_Indole.mzML:scan:2751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292269 SCANS=10538 56.76405 42833.121094 68.838493 41686.941406 72.081467 161152.671875 78.034767 92587.84375 79.473083 41652.109375 90.034439 151380.6875 92.050262 59605.359375 92.548393 201187.21875 92.554916 214665.03125 93.057861 253987.890625 108.04464 116054.617188 109.963226 53463.78125 113.003563 140699.15625 115.087311 229824.859375 117.057533 63976.839844 120.044601 94032.273438 125.107452 64469.410156 126.010643 264206.53125 126.091553 2705820.75 128.026215 528532.9375 130.065353 587575.1875 140.106888 163752.140625 140.986526 79738.8125 140.997665 1816875.625 144.021011 908242.875 144.080872 469227.28125 154.005157 374171.09375 156.021225 578030.25 158.09642 222932.9375 168.080673 432981.9375 168.992554 248812.28125 183.032333 754964.0625 183.113129 57400.609375 183.981644 493170.875 183.989746 313944.28125 184.016083 73265072.0 184.050125 484256.40625 184.060013 200480.4375 184.088943 96214.21875 186.0914 4005919.25 187.00325 1082488.375 212.035049 610714.625 227.058151 17667102.0 254.106247 311178.0625 255.090057 338920.03125 256.180573 785914.5 257.164795 3333711.75 257.186401 63036.828125 272.115967 10811448.0 300.170471 206163.0625 384.10144 99094.21875 432.172089 49230.621094 457.200287 234438.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016292271 PEPMASS=379.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Mesaconic acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C(=C\C(=O)O)C(=O)NC(=O)Cc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C19H26N2O6/c1-12(2)20-10-15(22)11-27-16-6-4-14(5-7-16)9-17(23)21-19(26)13(3)8-18(24)25/h4-8,12,15,20,22H,9-11H2,1-3H3,(H,24,25)(H,21,23,26)/b13-8+ INCHIAUX=AQSRAMUBDMSZLG-MDWZMJQESA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:53 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292271 SCANS=10539 54.094799 1163.420044 56.050159 1659.01001 57.828541 1402.920044 72.081421 1610.380005 82.14167 1580.209961 85.029259 2563.209961 92.550743 2796.52002 98.09687 2233.709961 113.023514 5351.649902 145.064819 20382.949219 162.091339 2810.159912 168.065033 4128.069824 169.069382 1533.819946 185.09201 2929.149902 186.076416 8865.740234 190.086777 9739.820312 206.103378 8327.55957 225.123749 1922.829956 227.139572 1588.180054 228.123016 13734.429688 249.158524 1570.390015 267.170532 17864.210938 303.606201 1516.160034 313.225983 1653.98999 319.12735 3524.540039 361.175964 15278.05957 369.784943 1524.430054 371.962189 1674.829956 379.185577 4409.299805 379.256592 4373.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292273 PEPMASS=379.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Mesaconic acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C(=C\C(=O)N(CC(O)COc1ccc(CC(N)=O)cc1)C(C)C)C(=O)O INCHI=InChI=1S/C19H26N2O6/c1-12(2)21(18(24)8-13(3)19(25)26)10-15(22)11-27-16-6-4-14(5-7-16)9-17(20)23/h4-8,12,15,22H,9-11H2,1-3H3,(H2,20,23)(H,25,26)/b13-8+ INCHIAUX=MDTKZIDCORCUSL-MDWZMJQESA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:53 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292273 SCANS=10540 54.094799 1163.420044 56.050159 1659.01001 57.828541 1402.920044 72.081421 1610.380005 82.14167 1580.209961 85.029259 2563.209961 92.550743 2796.52002 98.09687 2233.709961 113.023514 5351.649902 145.064819 20382.949219 162.091339 2810.159912 168.065033 4128.069824 169.069382 1533.819946 185.09201 2929.149902 186.076416 8865.740234 190.086777 9739.820312 206.103378 8327.55957 225.123749 1922.829956 227.139572 1588.180054 228.123016 13734.429688 249.158524 1570.390015 267.170532 17864.210938 303.606201 1516.160034 313.225983 1653.98999 319.12735 3524.540039 361.175964 15278.05957 369.784943 1524.430054 371.962189 1674.829956 379.185577 4409.299805 379.256592 4373.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292275 PEPMASS=379.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Mesaconic acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C(=C\C(=O)NC(=O)Cc1ccc(OCC(O)CNC(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H26N2O6/c1-12(2)20-10-15(22)11-27-16-6-4-14(5-7-16)9-18(24)21-17(23)8-13(3)19(25)26/h4-8,12,15,20,22H,9-11H2,1-3H3,(H,25,26)(H,21,23,24)/b13-8+ INCHIAUX=BDCICMZTDDZXCN-MDWZMJQESA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:53 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292275 SCANS=10541 54.094799 1163.420044 56.050159 1659.01001 57.828541 1402.920044 72.081421 1610.380005 82.14167 1580.209961 85.029259 2563.209961 92.550743 2796.52002 98.09687 2233.709961 113.023514 5351.649902 145.064819 20382.949219 162.091339 2810.159912 168.065033 4128.069824 169.069382 1533.819946 185.09201 2929.149902 186.076416 8865.740234 190.086777 9739.820312 206.103378 8327.55957 225.123749 1922.829956 227.139572 1588.180054 228.123016 13734.429688 249.158524 1570.390015 267.170532 17864.210938 303.606201 1516.160034 313.225983 1653.98999 319.12735 3524.540039 361.175964 15278.05957 369.784943 1524.430054 371.962189 1674.829956 379.185577 4409.299805 379.256592 4373.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292277 PEPMASS=443.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Glucuronic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)N(CC(O)COc1ccc(CC(N)=O)cc1)C(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C20H30N2O9/c1-10(2)22(19(28)18-16(26)15(25)17(27)20(29)31-18)8-12(23)9-30-13-5-3-11(4-6-13)7-14(21)24/h3-6,10,12,15-18,20,23,25-27,29H,7-9H2,1-2H3,(H2,21,24)/t12?,15-,16-,17+,18-,20?/m0/s1 INCHIAUX=UNXLLAZGTPTTDN-LYXRAZMTSA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292277 SCANS=10542 56.049938 354789.78125 61.029301 494588.90625 67.054413 98627.171875 68.050377 503765.15625 69.033928 208996.875 70.029297 157192.640625 70.065971 749462.4375 71.013397 111715.289062 72.045227 544810.3125 72.081177 152222.734375 72.790993 92005.046875 73.028954 128542.726562 74.060837 586325.3125 77.431549 72192.0625 80.04998 153840.734375 81.033684 357314.09375 82.065582 105426.289062 83.041862 115904.320312 83.049538 108163.90625 84.044731 289583.34375 85.028679 134316.578125 86.060188 207783.390625 86.097153 396147.1875 91.054497 335017.03125 92.554131 202891.796875 93.070007 78297.59375 94.065201 195168.234375 95.049522 203994.3125 96.044533 357984.59375 96.080879 331015.28125 97.029053 552606.625 98.060631 2556609.25 98.09687 543558.8125 99.008263 491636.09375 100.075951 172263.71875 106.065224 143007.625 107.049477 437266.90625 108.044594 372425.8125 110.060387 414581.3125 110.09684 503710.71875 111.103844 110707.648438 112.076073 777411.9375 112.111969 342684.25 114.054703 212779.53125 114.091766 534786.125 116.071121 415911.625 116.106987 200497.953125 117.017883 89006.640625 117.069572 210584.40625 119.049057 220126.765625 119.824539 76585.546875 121.065048 400708.1875 122.060204 510731.8125 122.095848 97708.546875 123.091469 75368.101562 124.039322 164358.296875 125.023628 115487.4375 126.055443 366127.21875 126.091461 812348.3125 128.070328 119064.609375 129.069534 119479.726562 131.048996 257447.15625 133.056717 83304.742188 133.064987 1051889.5 134.059692 157585.65625 138.090805 346819.5625 139.098877 108742.40625 140.070694 1614429.5 140.098663 77499.296875 140.106934 899278.875 141.017319 137981.78125 142.049622 116644.796875 144.065231 107188.203125 145.064896 7202636.5 145.075668 91924.03125 145.088547 138351.8125 147.043625 359363.65625 147.080597 2708872.5 151.062195 109597.546875 152.033646 291623.46875 152.070801 890163.8125 152.095749 94024.742188 152.107101 1820965.25 154.049484 142260.609375 154.121948 310942.09375 156.101654 124106.023438 156.125793 88209.171875 157.064514 109329.679688 159.079712 242174.28125 161.059036 183871.546875 162.090714 243122.15625 163.07515 112561.796875 164.070953 524347.4375 164.106995 222887.8125 168.064926 180543.3125 168.101654 284603.71875 172.061478 85931.671875 173.060257 457890.65625 175.074829 142325.75 176.06871 85378.023438 178.086304 1379877.5 180.101974 131537.8125 182.081253 280948.6875 182.117615 2914411.25 182.133667 169383.453125 186.090942 256079.078125 188.054932 409373.5 188.070618 197696.640625 190.072067 234750.28125 190.086349 4289431.5 191.094803 151135.140625 192.101471 388187.40625 194.081329 97732.851562 196.0616 532224.0625 202.086807 124636.460938 204.082611 103226.03125 204.102036 3788450.75 206.079269 96913.8125 207.1129 87223.617188 208.096985 284720.875 214.071304 527256.375 216.101715 613717.875 219.113022 123851.421875 220.096527 215020.25 225.123184 808346.0 231.112106 204078.25 232.098282 2030097.25 244.096451 702405.5 246.148865 104246.820312 248.114883 671724.4375 249.123291 3367225.25 249.160431 413572.9375 250.090515 188749.125 258.112 130950.726562 261.12323 690658.9375 261.159485 87318.710938 267.133911 252506.84375 267.170227 2535560.5 275.138824 1085479.625 277.118286 144425.171875 279.170898 160389.21875 286.109802 170832.890625 286.143738 282514.21875 289.118378 242548.859375 290.125946 555278.1875 290.162018 683892.25 291.170197 16594849.0 301.118286 90357.117188 303.134277 1539515.5 303.169861 18936484.0 309.179016 120373.40625 315.14682 241039.8125 317.149567 1888356.125 321.14444 91841.53125 331.162872 99823.820312 332.068237 130654.078125 332.172943 53201944.0 332.255829 310358.4375 333.180908 1087874.0 345.181732 303708.40625 347.124939 424032.5625 361.176178 134469.109375 363.191467 1020601.375 371.159637 815677.6875 383.14566 126430.296875 389.171722 231070.1875 407.181366 11443082.0 425.191406 3105934.75 425.249512 128825.320312 443.202698 6801854.0 443.267822 98364.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016292280 PEPMASS=443.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Glucuronic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)N(CC(O)COc1ccc(CC(N)=O)cc1)C(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C20H30N2O9/c1-10(2)22(19(28)18-16(26)15(25)17(27)20(29)31-18)8-12(23)9-30-13-5-3-11(4-6-13)7-14(21)24/h3-6,10,12,15-18,20,23,25-27,29H,7-9H2,1-2H3,(H2,21,24)/t12?,15-,16-,17+,18-,20?/m0/s1 INCHIAUX=UNXLLAZGTPTTDN-LYXRAZMTSA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292280 SCANS=10543 56.05014 25236.599609 58.065819 16949.990234 58.46151 4721.77002 61.029339 29146.289062 67.055054 6327.350098 68.050339 43194.511719 69.03405 18684.380859 70.029411 12269.040039 70.065964 66111.273438 71.01329 6674.740234 72.045174 50960.121094 72.081306 10292.349609 73.029007 11938.459961 73.654419 5679.540039 74.060799 43034.851562 75.344704 5252.700195 77.748833 4626.140137 78.230263 5029.02002 80.049873 9288.169922 81.034119 27258.699219 82.065628 8108.009766 83.041924 9102.75 83.049667 11576.370117 84.045151 26088.310547 84.0812 18814.480469 86.060402 20915.490234 86.097023 58111.839844 88.356453 4816.0 91.05471 27401.039062 92.549507 29737.5 92.555809 12754.780273 93.070198 12121.450195 94.065376 15794.580078 95.049454 18926.759766 96.044853 34648.320312 96.081253 26003.679688 97.028839 58241.941406 97.065239 8834.44043 98.054581 10880.480469 98.060532 230835.921875 98.096916 41904.550781 99.008034 43544.941406 99.068047 6205.569824 100.075958 15049.379883 103.038078 5449.22998 103.123238 8424.30957 107.049469 45195.441406 108.044861 27887.269531 109.052521 8420.200195 110.060349 53106.070312 110.096626 43035.519531 111.104713 8084.990234 112.039513 10271.740234 112.076042 67679.398438 112.112312 36462.171875 114.055344 9770.55957 114.09137 47117.539062 116.070923 48435.539062 116.107071 15067.599609 117.018631 6494.410156 117.06987 19253.470703 119.049156 24076.490234 119.08577 9395.429688 121.064957 45859.890625 122.059937 35165.890625 122.097069 10586.55957 123.091911 146883.15625 124.039513 15185.759766 124.075394 13634.160156 124.111847 6906.970215 125.023216 12354.519531 126.055122 31698.609375 126.091309 51110.320312 129.069458 6484.259766 129.102493 13075.5 131.049072 19664.980469 131.086243 6740.370117 132.057129 9427.269531 133.028625 5358.560059 133.055176 5495.419922 133.06485 85941.960938 134.059402 8392.870117 136.09993 11984.820312 136.110992 7763.180176 138.091461 33089.949219 139.098663 8389.669922 140.070618 142126.375 140.106995 65279.988281 141.017929 18857.400391 142.049103 8552.349609 142.134109 25861.230469 143.136734 5887.02002 144.065399 9626.5 145.064789 606676.3125 145.074158 7949.620117 145.088593 13362.320312 146.07225 7171.5 147.044022 26822.330078 147.080429 229992.875 147.092407 8063.450195 150.054184 7392.790039 151.062912 8168.040039 152.033844 31042.130859 152.070679 77441.546875 152.095612 10830.679688 152.106949 150441.078125 152.119446 7826.540039 154.049118 16887.570312 154.122162 29190.070312 156.064484 10322.379883 156.101288 15461.540039 158.044708 5989.97998 159.079712 19725.390625 160.075562 13109.360352 161.059631 10684.169922 162.091736 28404.960938 163.074097 5899.509766 163.122955 42364.839844 164.070267 30810.599609 164.106812 12893.740234 168.065048 15754.339844 168.10141 14415.080078 170.044312 10273.280273 170.080917 6005.169922 172.06131 6101.689941 173.059402 36569.140625 174.090881 13135.549805 175.075302 13331.110352 176.070343 8560.089844 177.10141 11232.889648 178.086349 106120.757812 180.100983 15529.5 182.082047 27097.0 182.117493 216903.484375 182.129959 3833.179932 182.133774 6968.600098 186.076385 11453.870117 186.091507 14781.099609 187.074341 10188.290039 188.054855 49577.269531 188.07016 13164.209961 190.071579 20136.169922 190.086136 349858.53125 191.093933 17407.599609 192.101669 27068.109375 194.080566 7839.109863 195.111786 8140.359863 196.060455 47980.609375 200.05687 7874.990234 202.085419 11543.089844 204.082825 10561.049805 204.101929 284429.875 207.112854 10618.179688 208.096664 25341.400391 214.07077 57174.621094 216.102844 53873.710938 220.096588 14387.519531 221.128098 18934.839844 225.123199 70929.929688 231.112061 16014.410156 232.098419 167602.5625 237.122101 13403.589844 244.096375 57826.089844 245.11171 13520.820312 246.148254 12490.370117 248.11412 48234.160156 249.123108 343029.25 249.158905 34330.640625 250.09137 18358.060547 250.131287 6433.0 258.111786 16640.140625 261.12265 46336.550781 261.15976 10839.169922 267.134094 55623.058594 267.169769 236317.546875 275.139008 98879.710938 277.117249 8203.169922 279.170349 14077.610352 286.10791 11132.299805 286.143219 18019.240234 289.116913 17616.289062 290.125519 38547.808594 290.161682 50660.921875 291.170013 1279483.75 291.195557 18796.419922 292.138977 9290.129883 301.116608 11612.179688 302.100922 11033.650391 303.133911 131917.0 303.169556 1396529.25 309.180145 8159.200195 311.978577 5804.939941 315.145599 14165.179688 317.149414 124351.757812 320.107849 6521.259766 330.09491 8659.959961 331.164001 15391.75 332.172699 4315391.0 332.20517 48544.75 332.254883 30358.890625 333.180756 94449.398438 337.140045 8212.570312 345.180908 30151.640625 347.124329 37819.820312 361.172699 9032.370117 363.191559 62653.058594 371.158783 57615.488281 372.283142 5754.790039 383.144409 9081.75 389.170135 19593.490234 397.157715 11761.339844 401.153992 7717.240234 401.806244 6469.799805 407.181183 915162.4375 407.224945 11192.299805 425.192566 266608.75 443.15625 67773.070312 443.209473 554890.625 END IONS BEGIN IONS TITLE=CCMSLIB00016292282 PEPMASS=443.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Glucuronic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)N(CC(O)COc1ccc(CC(N)=O)cc1)C(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C20H30N2O9/c1-10(2)22(19(28)18-16(26)15(25)17(27)20(29)31-18)8-12(23)9-30-13-5-3-11(4-6-13)7-14(21)24/h3-6,10,12,15-18,20,23,25-27,29H,7-9H2,1-2H3,(H2,21,24)/t12?,15-,16-,17+,18-,20?/m0/s1 INCHIAUX=UNXLLAZGTPTTDN-LYXRAZMTSA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292282 SCANS=10544 56.0504 304807.71875 57.034271 40875.550781 58.06601 121698.34375 68.050018 27633.269531 69.034103 57939.71875 70.065987 37751.71875 72.081573 877800.25 74.05658 21774.769531 74.060799 523218.71875 80.050308 17486.230469 81.033997 29702.509766 81.344994 15131.780273 83.161743 15303.660156 84.045029 40364.320312 84.081367 101865.601562 85.02906 106583.492188 86.096977 113044.203125 91.054741 69211.289062 92.548553 72691.648438 92.555069 51341.019531 93.070412 46502.980469 95.013321 26655.669922 96.044777 34142.960938 96.081512 24234.720703 97.028732 79330.96875 98.06031 52282.140625 98.090263 24275.679688 98.096939 877735.75 98.1035 29548.570312 100.075851 16351.44043 100.112289 22577.070312 103.123222 53929.871094 105.07032 24534.240234 106.06543 45911.640625 106.186127 17208.199219 107.049461 206914.328125 108.044693 30535.589844 110.060333 31512.779297 110.095993 18827.119141 112.039551 27425.419922 112.075912 43059.589844 113.023514 195182.15625 114.055443 51452.890625 114.091713 67518.546875 115.054337 65597.898438 116.107277 589856.8125 117.070183 143517.671875 119.049438 120671.3125 119.085419 30934.089844 121.064972 204626.40625 122.059998 66729.882812 123.091797 154279.0 124.039421 33053.519531 124.075912 31821.810547 126.055069 42273.410156 126.091118 19263.009766 128.070908 40393.171875 128.107147 31490.339844 129.102448 99267.039062 131.034012 54213.988281 131.04924 105274.539062 133.064819 431392.46875 134.06015 78537.882812 136.075287 31649.830078 138.054901 34496.519531 140.070786 81008.671875 141.018204 55806.53125 142.049911 117602.203125 144.080917 30409.609375 145.064804 5662941.5 145.087753 22243.589844 147.044098 142463.296875 147.069885 18136.220703 147.080582 209551.515625 152.034683 16488.330078 152.070786 167608.03125 152.105743 43578.738281 161.05928 50515.359375 162.069733 19091.880859 162.091278 759272.75 162.105026 17805.869141 163.075546 39554.671875 164.070465 459842.5 165.985352 17126.779297 166.086823 18624.0 168.065247 71488.1875 170.044998 34303.089844 170.081268 20773.429688 172.060516 95360.09375 172.075043 25485.119141 172.091721 17101.259766 173.059601 474734.46875 176.070786 31179.349609 178.086334 438362.875 180.101837 263616.5625 182.081421 133385.578125 182.117615 90640.710938 184.097443 31854.900391 186.075851 67684.859375 187.110382 31119.449219 188.055344 401068.875 188.070145 28333.699219 190.086197 5656744.0 194.080582 25595.910156 195.112625 29092.650391 196.060913 50803.140625 202.12291 28094.060547 204.101944 32069.789062 204.138367 198668.984375 206.08197 21523.210938 207.112823 299688.3125 208.096832 456167.03125 210.112946 24372.150391 212.127975 25067.169922 214.070511 240892.796875 215.102844 77816.757812 216.102295 25762.539062 218.05925 23597.099609 218.065338 14217.280273 218.080994 646137.9375 218.10231 26355.859375 225.123199 819761.0625 228.122589 28545.089844 230.101608 326411.1875 232.061249 18956.960938 232.081558 71660.59375 232.13559 94808.382812 244.097397 21652.980469 245.113312 29205.960938 246.075424 313333.28125 246.11409 20029.490234 249.119202 32991.410156 249.159592 1828394.75 250.143814 60931.050781 256.118439 118460.0 258.111511 29277.859375 260.128174 72881.796875 261.124054 26704.970703 263.102722 163786.265625 265.154327 19614.210938 267.170074 10188395.0 267.22995 68624.757812 274.105347 41522.109375 274.130615 29654.640625 275.13855 44722.390625 277.153839 142527.265625 288.123535 32926.78125 291.134155 53375.539062 291.169922 238136.46875 302.103485 22181.900391 303.133392 171745.328125 303.170044 421822.375 305.113647 36711.480469 305.149384 991606.1875 305.175781 18836.169922 314.689209 21781.429688 317.149872 32802.738281 318.170349 53147.929688 319.128174 63570.109375 320.111969 107039.6875 321.143799 31658.019531 332.172791 1388817.375 332.205078 17771.359375 333.180481 196117.890625 334.163696 25173.140625 344.148865 27996.849609 345.180206 165016.765625 347.123108 51063.171875 361.174316 77922.710938 362.159973 66577.648438 363.190948 118144.890625 365.133759 121902.15625 371.1604 72456.609375 379.185394 82452.546875 381.20224 20904.650391 389.16983 67970.226562 398.70813 20152.509766 407.181061 2280219.5 425.191406 1762284.375 443.203156 405256.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016292284 PEPMASS=465.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Glucuronic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)N(CC(O)COc1ccc(CC(N)=O)cc1)C(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C20H30N2O9/c1-10(2)22(19(28)18-16(26)15(25)17(27)20(29)31-18)8-12(23)9-30-13-5-3-11(4-6-13)7-14(21)24/h3-6,10,12,15-18,20,23,25-27,29H,7-9H2,1-2H3,(H2,21,24)/t12?,15-,16-,17+,18-,20?/m0/s1 INCHIAUX=UNXLLAZGTPTTDN-LYXRAZMTSA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292284 SCANS=10545 58.065788 5526.5 71.228722 1796.420044 72.287216 1630.930054 78.281601 1759.77002 84.081238 4741.259766 86.060432 4598.899902 86.097061 21236.080078 92.551758 6570.5 99.063118 2100.840088 101.662376 2503.27002 111.688538 1957.959961 119.010727 3411.350098 121.623161 1847.030029 123.091873 8851.209961 124.074867 2000.140015 124.094742 2625.939941 127.000359 14116.030273 128.107193 13283.860352 129.10228 2606.810059 138.089218 2241.97998 145.064438 7522.990234 150.08905 41961.960938 152.070175 2796.26001 152.103806 2182.439941 157.010468 3237.23999 162.089508 3202.389893 164.069321 4245.100098 173.044006 4586.859863 174.052719 11411.040039 177.01535 3663.899902 184.073517 4537.370117 186.075989 3855.040039 190.086349 3390.439941 191.117416 5685.509766 191.19899 1820.329956 192.099823 3997.879883 197.612976 2143.080078 199.02092 26749.289062 199.107605 7260.689941 200.426071 1874.300049 201.056061 1896.680054 201.074799 2139.52002 204.086319 3631.379883 214.084061 24008.210938 215.101837 2370.870117 216.063141 190799.265625 220.452911 1894.060059 228.063705 4079.350098 230.078705 81893.117188 236.089203 9746.919922 237.126495 2027.72998 245.111572 2478.090088 247.106079 3117.189941 252.170303 2030.699951 254.100159 20652.830078 267.170319 13999.969727 271.141174 12563.759766 277.154968 4687.459961 285.08429 2495.330078 288.108002 44879.578125 289.152039 727872.875 299.102325 2275.969971 301.152405 7595.009766 313.151886 21718.259766 328.139038 2345.030029 329.14325 3280.080078 330.118103 2656.02002 331.162628 163911.375 343.162262 7755.580078 345.179932 2612.110107 354.154205 2366.97998 355.129639 1988.400024 355.162872 56113.070312 357.176636 2989.139893 360.131531 2320.850098 365.285645 2331.879883 373.170715 4643.040039 382.674103 2107.129883 385.174133 28680.789062 403.183441 4576.439941 429.163422 4501.049805 447.173706 23968.689453 465.185791 9503.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016292286 PEPMASS=379.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Mesaconic acid (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C(=C\C(=O)O)C(=O)N(CC(O)COc1ccc(CC(N)=O)cc1)C(C)C INCHI=InChI=1S/C19H26N2O6/c1-12(2)21(19(26)13(3)8-18(24)25)10-15(22)11-27-16-6-4-14(5-7-16)9-17(20)23/h4-8,12,15,22H,9-11H2,1-3H3,(H2,20,23)(H,24,25)/b13-8+ INCHIAUX=LDPWLWXNRCCZSC-MDWZMJQESA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:53 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292286 SCANS=10546 54.094799 1163.420044 56.050159 1659.01001 57.828541 1402.920044 72.081421 1610.380005 82.14167 1580.209961 85.029259 2563.209961 92.550743 2796.52002 98.09687 2233.709961 113.023514 5351.649902 145.064819 20382.949219 162.091339 2810.159912 168.065033 4128.069824 169.069382 1533.819946 185.09201 2929.149902 186.076416 8865.740234 190.086777 9739.820312 206.103378 8327.55957 225.123749 1922.829956 227.139572 1588.180054 228.123016 13734.429688 249.158524 1570.390015 267.170532 17864.210938 303.606201 1516.160034 313.225983 1653.98999 319.12735 3524.540039 361.175964 15278.05957 369.784943 1524.430054 371.962189 1674.829956 379.185577 4409.299805 379.256592 4373.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292288 PEPMASS=443.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Glucuronic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)NCC(O)COc1ccc(CC(=O)NC(=O)[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C20H30N2O9/c1-10(2)21-8-12(23)9-30-13-5-3-11(4-6-13)7-14(24)22-19(28)18-16(26)15(25)17(27)20(29)31-18/h3-6,10,12,15-18,20-21,23,25-27,29H,7-9H2,1-2H3,(H,22,24,28)/t12?,15-,16-,17+,18-,20?/m0/s1 INCHIAUX=XAKZWVQYFUMEMW-LYXRAZMTSA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292288 SCANS=10547 56.049938 354789.78125 61.029301 494588.90625 67.054413 98627.171875 68.050377 503765.15625 69.033928 208996.875 70.029297 157192.640625 70.065971 749462.4375 71.013397 111715.289062 72.045227 544810.3125 72.081177 152222.734375 72.790993 92005.046875 73.028954 128542.726562 74.060837 586325.3125 77.431549 72192.0625 80.04998 153840.734375 81.033684 357314.09375 82.065582 105426.289062 83.041862 115904.320312 83.049538 108163.90625 84.044731 289583.34375 85.028679 134316.578125 86.060188 207783.390625 86.097153 396147.1875 91.054497 335017.03125 92.554131 202891.796875 93.070007 78297.59375 94.065201 195168.234375 95.049522 203994.3125 96.044533 357984.59375 96.080879 331015.28125 97.029053 552606.625 98.060631 2556609.25 98.09687 543558.8125 99.008263 491636.09375 100.075951 172263.71875 106.065224 143007.625 107.049477 437266.90625 108.044594 372425.8125 110.060387 414581.3125 110.09684 503710.71875 111.103844 110707.648438 112.076073 777411.9375 112.111969 342684.25 114.054703 212779.53125 114.091766 534786.125 116.071121 415911.625 116.106987 200497.953125 117.017883 89006.640625 117.069572 210584.40625 119.049057 220126.765625 119.824539 76585.546875 121.065048 400708.1875 122.060204 510731.8125 122.095848 97708.546875 123.091469 75368.101562 124.039322 164358.296875 125.023628 115487.4375 126.055443 366127.21875 126.091461 812348.3125 128.070328 119064.609375 129.069534 119479.726562 131.048996 257447.15625 133.056717 83304.742188 133.064987 1051889.5 134.059692 157585.65625 138.090805 346819.5625 139.098877 108742.40625 140.070694 1614429.5 140.098663 77499.296875 140.106934 899278.875 141.017319 137981.78125 142.049622 116644.796875 144.065231 107188.203125 145.064896 7202636.5 145.075668 91924.03125 145.088547 138351.8125 147.043625 359363.65625 147.080597 2708872.5 151.062195 109597.546875 152.033646 291623.46875 152.070801 890163.8125 152.095749 94024.742188 152.107101 1820965.25 154.049484 142260.609375 154.121948 310942.09375 156.101654 124106.023438 156.125793 88209.171875 157.064514 109329.679688 159.079712 242174.28125 161.059036 183871.546875 162.090714 243122.15625 163.07515 112561.796875 164.070953 524347.4375 164.106995 222887.8125 168.064926 180543.3125 168.101654 284603.71875 172.061478 85931.671875 173.060257 457890.65625 175.074829 142325.75 176.06871 85378.023438 178.086304 1379877.5 180.101974 131537.8125 182.081253 280948.6875 182.117615 2914411.25 182.133667 169383.453125 186.090942 256079.078125 188.054932 409373.5 188.070618 197696.640625 190.072067 234750.28125 190.086349 4289431.5 191.094803 151135.140625 192.101471 388187.40625 194.081329 97732.851562 196.0616 532224.0625 202.086807 124636.460938 204.082611 103226.03125 204.102036 3788450.75 206.079269 96913.8125 207.1129 87223.617188 208.096985 284720.875 214.071304 527256.375 216.101715 613717.875 219.113022 123851.421875 220.096527 215020.25 225.123184 808346.0 231.112106 204078.25 232.098282 2030097.25 244.096451 702405.5 246.148865 104246.820312 248.114883 671724.4375 249.123291 3367225.25 249.160431 413572.9375 250.090515 188749.125 258.112 130950.726562 261.12323 690658.9375 261.159485 87318.710938 267.133911 252506.84375 267.170227 2535560.5 275.138824 1085479.625 277.118286 144425.171875 279.170898 160389.21875 286.109802 170832.890625 286.143738 282514.21875 289.118378 242548.859375 290.125946 555278.1875 290.162018 683892.25 291.170197 16594849.0 301.118286 90357.117188 303.134277 1539515.5 303.169861 18936484.0 309.179016 120373.40625 315.14682 241039.8125 317.149567 1888356.125 321.14444 91841.53125 331.162872 99823.820312 332.068237 130654.078125 332.172943 53201944.0 332.255829 310358.4375 333.180908 1087874.0 345.181732 303708.40625 347.124939 424032.5625 361.176178 134469.109375 363.191467 1020601.375 371.159637 815677.6875 383.14566 126430.296875 389.171722 231070.1875 407.181366 11443082.0 425.191406 3105934.75 425.249512 128825.320312 443.202698 6801854.0 443.267822 98364.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016292290 PEPMASS=443.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Glucuronic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)NCC(O)COc1ccc(CC(=O)NC(=O)[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C20H30N2O9/c1-10(2)21-8-12(23)9-30-13-5-3-11(4-6-13)7-14(24)22-19(28)18-16(26)15(25)17(27)20(29)31-18/h3-6,10,12,15-18,20-21,23,25-27,29H,7-9H2,1-2H3,(H,22,24,28)/t12?,15-,16-,17+,18-,20?/m0/s1 INCHIAUX=XAKZWVQYFUMEMW-LYXRAZMTSA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292290 SCANS=10548 56.05014 25236.599609 58.065819 16949.990234 58.46151 4721.77002 61.029339 29146.289062 67.055054 6327.350098 68.050339 43194.511719 69.03405 18684.380859 70.029411 12269.040039 70.065964 66111.273438 71.01329 6674.740234 72.045174 50960.121094 72.081306 10292.349609 73.029007 11938.459961 73.654419 5679.540039 74.060799 43034.851562 75.344704 5252.700195 77.748833 4626.140137 78.230263 5029.02002 80.049873 9288.169922 81.034119 27258.699219 82.065628 8108.009766 83.041924 9102.75 83.049667 11576.370117 84.045151 26088.310547 84.0812 18814.480469 86.060402 20915.490234 86.097023 58111.839844 88.356453 4816.0 91.05471 27401.039062 92.549507 29737.5 92.555809 12754.780273 93.070198 12121.450195 94.065376 15794.580078 95.049454 18926.759766 96.044853 34648.320312 96.081253 26003.679688 97.028839 58241.941406 97.065239 8834.44043 98.054581 10880.480469 98.060532 230835.921875 98.096916 41904.550781 99.008034 43544.941406 99.068047 6205.569824 100.075958 15049.379883 103.038078 5449.22998 103.123238 8424.30957 107.049469 45195.441406 108.044861 27887.269531 109.052521 8420.200195 110.060349 53106.070312 110.096626 43035.519531 111.104713 8084.990234 112.039513 10271.740234 112.076042 67679.398438 112.112312 36462.171875 114.055344 9770.55957 114.09137 47117.539062 116.070923 48435.539062 116.107071 15067.599609 117.018631 6494.410156 117.06987 19253.470703 119.049156 24076.490234 119.08577 9395.429688 121.064957 45859.890625 122.059937 35165.890625 122.097069 10586.55957 123.091911 146883.15625 124.039513 15185.759766 124.075394 13634.160156 124.111847 6906.970215 125.023216 12354.519531 126.055122 31698.609375 126.091309 51110.320312 129.069458 6484.259766 129.102493 13075.5 131.049072 19664.980469 131.086243 6740.370117 132.057129 9427.269531 133.028625 5358.560059 133.055176 5495.419922 133.06485 85941.960938 134.059402 8392.870117 136.09993 11984.820312 136.110992 7763.180176 138.091461 33089.949219 139.098663 8389.669922 140.070618 142126.375 140.106995 65279.988281 141.017929 18857.400391 142.049103 8552.349609 142.134109 25861.230469 143.136734 5887.02002 144.065399 9626.5 145.064789 606676.3125 145.074158 7949.620117 145.088593 13362.320312 146.07225 7171.5 147.044022 26822.330078 147.080429 229992.875 147.092407 8063.450195 150.054184 7392.790039 151.062912 8168.040039 152.033844 31042.130859 152.070679 77441.546875 152.095612 10830.679688 152.106949 150441.078125 152.119446 7826.540039 154.049118 16887.570312 154.122162 29190.070312 156.064484 10322.379883 156.101288 15461.540039 158.044708 5989.97998 159.079712 19725.390625 160.075562 13109.360352 161.059631 10684.169922 162.091736 28404.960938 163.074097 5899.509766 163.122955 42364.839844 164.070267 30810.599609 164.106812 12893.740234 168.065048 15754.339844 168.10141 14415.080078 170.044312 10273.280273 170.080917 6005.169922 172.06131 6101.689941 173.059402 36569.140625 174.090881 13135.549805 175.075302 13331.110352 176.070343 8560.089844 177.10141 11232.889648 178.086349 106120.757812 180.100983 15529.5 182.082047 27097.0 182.117493 216903.484375 182.129959 3833.179932 182.133774 6968.600098 186.076385 11453.870117 186.091507 14781.099609 187.074341 10188.290039 188.054855 49577.269531 188.07016 13164.209961 190.071579 20136.169922 190.086136 349858.53125 191.093933 17407.599609 192.101669 27068.109375 194.080566 7839.109863 195.111786 8140.359863 196.060455 47980.609375 200.05687 7874.990234 202.085419 11543.089844 204.082825 10561.049805 204.101929 284429.875 207.112854 10618.179688 208.096664 25341.400391 214.07077 57174.621094 216.102844 53873.710938 220.096588 14387.519531 221.128098 18934.839844 225.123199 70929.929688 231.112061 16014.410156 232.098419 167602.5625 237.122101 13403.589844 244.096375 57826.089844 245.11171 13520.820312 246.148254 12490.370117 248.11412 48234.160156 249.123108 343029.25 249.158905 34330.640625 250.09137 18358.060547 250.131287 6433.0 258.111786 16640.140625 261.12265 46336.550781 261.15976 10839.169922 267.134094 55623.058594 267.169769 236317.546875 275.139008 98879.710938 277.117249 8203.169922 279.170349 14077.610352 286.10791 11132.299805 286.143219 18019.240234 289.116913 17616.289062 290.125519 38547.808594 290.161682 50660.921875 291.170013 1279483.75 291.195557 18796.419922 292.138977 9290.129883 301.116608 11612.179688 302.100922 11033.650391 303.133911 131917.0 303.169556 1396529.25 309.180145 8159.200195 311.978577 5804.939941 315.145599 14165.179688 317.149414 124351.757812 320.107849 6521.259766 330.09491 8659.959961 331.164001 15391.75 332.172699 4315391.0 332.20517 48544.75 332.254883 30358.890625 333.180756 94449.398438 337.140045 8212.570312 345.180908 30151.640625 347.124329 37819.820312 361.172699 9032.370117 363.191559 62653.058594 371.158783 57615.488281 372.283142 5754.790039 383.144409 9081.75 389.170135 19593.490234 397.157715 11761.339844 401.153992 7717.240234 401.806244 6469.799805 407.181183 915162.4375 407.224945 11192.299805 425.192566 266608.75 443.15625 67773.070312 443.209473 554890.625 END IONS BEGIN IONS TITLE=CCMSLIB00016292292 PEPMASS=443.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Glucuronic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)NCC(O)COc1ccc(CC(=O)NC(=O)[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C20H30N2O9/c1-10(2)21-8-12(23)9-30-13-5-3-11(4-6-13)7-14(24)22-19(28)18-16(26)15(25)17(27)20(29)31-18/h3-6,10,12,15-18,20-21,23,25-27,29H,7-9H2,1-2H3,(H,22,24,28)/t12?,15-,16-,17+,18-,20?/m0/s1 INCHIAUX=XAKZWVQYFUMEMW-LYXRAZMTSA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292292 SCANS=10549 56.0504 304807.71875 57.034271 40875.550781 58.06601 121698.34375 68.050018 27633.269531 69.034103 57939.71875 70.065987 37751.71875 72.081573 877800.25 74.05658 21774.769531 74.060799 523218.71875 80.050308 17486.230469 81.033997 29702.509766 81.344994 15131.780273 83.161743 15303.660156 84.045029 40364.320312 84.081367 101865.601562 85.02906 106583.492188 86.096977 113044.203125 91.054741 69211.289062 92.548553 72691.648438 92.555069 51341.019531 93.070412 46502.980469 95.013321 26655.669922 96.044777 34142.960938 96.081512 24234.720703 97.028732 79330.96875 98.06031 52282.140625 98.090263 24275.679688 98.096939 877735.75 98.1035 29548.570312 100.075851 16351.44043 100.112289 22577.070312 103.123222 53929.871094 105.07032 24534.240234 106.06543 45911.640625 106.186127 17208.199219 107.049461 206914.328125 108.044693 30535.589844 110.060333 31512.779297 110.095993 18827.119141 112.039551 27425.419922 112.075912 43059.589844 113.023514 195182.15625 114.055443 51452.890625 114.091713 67518.546875 115.054337 65597.898438 116.107277 589856.8125 117.070183 143517.671875 119.049438 120671.3125 119.085419 30934.089844 121.064972 204626.40625 122.059998 66729.882812 123.091797 154279.0 124.039421 33053.519531 124.075912 31821.810547 126.055069 42273.410156 126.091118 19263.009766 128.070908 40393.171875 128.107147 31490.339844 129.102448 99267.039062 131.034012 54213.988281 131.04924 105274.539062 133.064819 431392.46875 134.06015 78537.882812 136.075287 31649.830078 138.054901 34496.519531 140.070786 81008.671875 141.018204 55806.53125 142.049911 117602.203125 144.080917 30409.609375 145.064804 5662941.5 145.087753 22243.589844 147.044098 142463.296875 147.069885 18136.220703 147.080582 209551.515625 152.034683 16488.330078 152.070786 167608.03125 152.105743 43578.738281 161.05928 50515.359375 162.069733 19091.880859 162.091278 759272.75 162.105026 17805.869141 163.075546 39554.671875 164.070465 459842.5 165.985352 17126.779297 166.086823 18624.0 168.065247 71488.1875 170.044998 34303.089844 170.081268 20773.429688 172.060516 95360.09375 172.075043 25485.119141 172.091721 17101.259766 173.059601 474734.46875 176.070786 31179.349609 178.086334 438362.875 180.101837 263616.5625 182.081421 133385.578125 182.117615 90640.710938 184.097443 31854.900391 186.075851 67684.859375 187.110382 31119.449219 188.055344 401068.875 188.070145 28333.699219 190.086197 5656744.0 194.080582 25595.910156 195.112625 29092.650391 196.060913 50803.140625 202.12291 28094.060547 204.101944 32069.789062 204.138367 198668.984375 206.08197 21523.210938 207.112823 299688.3125 208.096832 456167.03125 210.112946 24372.150391 212.127975 25067.169922 214.070511 240892.796875 215.102844 77816.757812 216.102295 25762.539062 218.05925 23597.099609 218.065338 14217.280273 218.080994 646137.9375 218.10231 26355.859375 225.123199 819761.0625 228.122589 28545.089844 230.101608 326411.1875 232.061249 18956.960938 232.081558 71660.59375 232.13559 94808.382812 244.097397 21652.980469 245.113312 29205.960938 246.075424 313333.28125 246.11409 20029.490234 249.119202 32991.410156 249.159592 1828394.75 250.143814 60931.050781 256.118439 118460.0 258.111511 29277.859375 260.128174 72881.796875 261.124054 26704.970703 263.102722 163786.265625 265.154327 19614.210938 267.170074 10188395.0 267.22995 68624.757812 274.105347 41522.109375 274.130615 29654.640625 275.13855 44722.390625 277.153839 142527.265625 288.123535 32926.78125 291.134155 53375.539062 291.169922 238136.46875 302.103485 22181.900391 303.133392 171745.328125 303.170044 421822.375 305.113647 36711.480469 305.149384 991606.1875 305.175781 18836.169922 314.689209 21781.429688 317.149872 32802.738281 318.170349 53147.929688 319.128174 63570.109375 320.111969 107039.6875 321.143799 31658.019531 332.172791 1388817.375 332.205078 17771.359375 333.180481 196117.890625 334.163696 25173.140625 344.148865 27996.849609 345.180206 165016.765625 347.123108 51063.171875 361.174316 77922.710938 362.159973 66577.648438 363.190948 118144.890625 365.133759 121902.15625 371.1604 72456.609375 379.185394 82452.546875 381.20224 20904.650391 389.16983 67970.226562 398.70813 20152.509766 407.181061 2280219.5 425.191406 1762284.375 443.203156 405256.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016292294 PEPMASS=465.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Atenolol_Glucuronic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)NCC(O)COc1ccc(CC(=O)NC(=O)[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)cc1 INCHI=InChI=1S/C20H30N2O9/c1-10(2)21-8-12(23)9-30-13-5-3-11(4-6-13)7-14(24)22-19(28)18-16(26)15(25)17(27)20(29)31-18/h3-6,10,12,15-18,20-21,23,25-27,29H,7-9H2,1-2H3,(H,22,24,28)/t12?,15-,16-,17+,18-,20?/m0/s1 INCHIAUX=XAKZWVQYFUMEMW-LYXRAZMTSA-N PUBMED=Atenolol_Glucuronic_acid.mzML:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292294 SCANS=10550 58.065788 5526.5 71.228722 1796.420044 72.287216 1630.930054 78.281601 1759.77002 84.081238 4741.259766 86.060432 4598.899902 86.097061 21236.080078 92.551758 6570.5 99.063118 2100.840088 101.662376 2503.27002 111.688538 1957.959961 119.010727 3411.350098 121.623161 1847.030029 123.091873 8851.209961 124.074867 2000.140015 124.094742 2625.939941 127.000359 14116.030273 128.107193 13283.860352 129.10228 2606.810059 138.089218 2241.97998 145.064438 7522.990234 150.08905 41961.960938 152.070175 2796.26001 152.103806 2182.439941 157.010468 3237.23999 162.089508 3202.389893 164.069321 4245.100098 173.044006 4586.859863 174.052719 11411.040039 177.01535 3663.899902 184.073517 4537.370117 186.075989 3855.040039 190.086349 3390.439941 191.117416 5685.509766 191.19899 1820.329956 192.099823 3997.879883 197.612976 2143.080078 199.02092 26749.289062 199.107605 7260.689941 200.426071 1874.300049 201.056061 1896.680054 201.074799 2139.52002 204.086319 3631.379883 214.084061 24008.210938 215.101837 2370.870117 216.063141 190799.265625 220.452911 1894.060059 228.063705 4079.350098 230.078705 81893.117188 236.089203 9746.919922 237.126495 2027.72998 245.111572 2478.090088 247.106079 3117.189941 252.170303 2030.699951 254.100159 20652.830078 267.170319 13999.969727 271.141174 12563.759766 277.154968 4687.459961 285.08429 2495.330078 288.108002 44879.578125 289.152039 727872.875 299.102325 2275.969971 301.152405 7595.009766 313.151886 21718.259766 328.139038 2345.030029 329.14325 3280.080078 330.118103 2656.02002 331.162628 163911.375 343.162262 7755.580078 345.179932 2612.110107 354.154205 2366.97998 355.129639 1988.400024 355.162872 56113.070312 357.176636 2989.139893 360.131531 2320.850098 365.285645 2331.879883 373.170715 4643.040039 382.674103 2107.129883 385.174133 28680.789062 403.183441 4576.439941 429.163422 4501.049805 447.173706 23968.689453 465.185791 9503.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016292296 PEPMASS=296.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C14H17NO6/c16-11-7-6-9(8-10(11)14(20)21)15-12(17)4-2-1-3-5-13(18)19/h6-8,16H,1-5H2,(H,15,17)(H,18,19)(H,20,21) INCHIAUX=VHUXIODPFXJSJP-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292296 SCANS=10551 53.039558 314979.09375 55.018871 686468.625 55.055408 229871.34375 56.020039 161886.296875 56.800308 159148.625 60.493118 165910.90625 66.148392 213690.546875 67.055077 533826.5625 69.070686 16727842.0 69.524483 337145.5625 71.086197 479280.0 73.065681 695469.1875 73.701714 215756.203125 79.054947 9364037.0 79.059631 265462.09375 80.050117 732117.4375 81.034218 1849561.25 81.070633 713991.0625 92.553268 1103331.0 95.037216 324935.59375 95.04982 608130.375 97.065338 9359173.0 99.080788 817695.0625 106.028877 248628.53125 107.049721 222923.15625 108.044762 6037406.5 110.06057 588595.5625 115.07563 618230.6875 120.044449 210568.296875 124.255112 227779.1875 125.059914 35841916.0 126.054787 310319.90625 130.065369 344915.4375 132.044708 434076.65625 134.024246 993846.5 134.424744 197180.0625 136.039352 71821904.0 136.06073 405779.46875 143.070374 23894586.0 146.023621 381350.0625 146.059677 591846.6875 146.096634 587092.1875 148.039444 643439.5625 152.034225 25787942.0 154.04982 21090562.0 158.059967 481040.5625 158.09639 3310423.75 160.039169 685071.375 160.074677 243101.171875 161.080795 1126405.625 162.01825 1678071.625 164.034134 677955.8125 168.081299 426438.71875 169.064972 364376.71875 170.09642 732439.9375 172.038727 463067.84375 172.076599 215326.421875 173.060532 285820.78125 176.034286 3228853.75 180.029022 4822069.0 186.091415 4717189.5 188.107285 3305765.5 190.087082 489627.90625 198.102493 711391.0625 214.065109 579502.1875 214.086197 16821794.0 216.101883 4216706.0 218.081161 1875432.0 232.096741 44083420.0 233.469101 236421.328125 234.112183 2938125.75 236.091995 1413238.875 242.081207 2374990.75 250.107239 37974436.0 260.091644 42497300.0 278.021729 311981.4375 278.038574 869586.875 278.102203 162863984.0 278.16626 1073853.375 288.687073 233479.78125 296.111816 288850.75 END IONS BEGIN IONS TITLE=CCMSLIB00016292298 PEPMASS=313.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C14H17NO6/c16-11-7-6-9(8-10(11)14(20)21)15-12(17)4-2-1-3-5-13(18)19/h6-8,16H,1-5H2,(H,15,17)(H,18,19)(H,20,21) INCHIAUX=VHUXIODPFXJSJP-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292298 SCANS=10552 53.039391 7978.709961 55.018921 20954.910156 67.054916 29701.349609 67.379982 7552.089844 67.565292 9168.780273 69.070709 620761.4375 69.073921 11211.469727 69.319107 8135.370117 69.524338 20269.619141 71.086182 9011.700195 73.065666 21484.810547 77.621147 6413.339844 79.054947 358630.71875 80.049973 15356.709961 81.034218 67083.789062 81.070488 30054.449219 87.765488 8036.299805 92.548576 16911.320312 92.554497 18001.619141 95.03714 8431.030273 95.049477 27164.929688 97.065331 366816.40625 99.080879 40526.878906 107.049454 10767.929688 108.044823 192897.078125 110.060509 28779.880859 115.075684 32971.300781 120.044807 9978.120117 125.059937 1509620.75 126.055542 19762.679688 129.103012 10896.719727 130.064972 9775.610352 132.044662 15990.129883 134.024521 33344.679688 136.039383 2957575.75 136.060745 21712.529297 141.07019 13876.099609 143.070404 1154302.625 146.023819 10713.30957 146.059555 26677.490234 146.096146 10651.040039 148.039658 14001.730469 152.034286 936380.125 154.049881 933843.9375 154.062912 18978.259766 158.096695 103493.78125 159.895386 8546.75 160.038818 14604.120117 161.08107 99350.28125 162.018188 47610.269531 164.034164 32219.279297 169.063995 19961.699219 170.096161 13593.959961 170.190109 10989.889648 172.039536 19435.529297 176.03418 111549.328125 180.029129 197194.34375 186.055832 10516.110352 186.091446 228670.046875 188.106827 153347.84375 190.050079 12315.110352 190.087067 16445.779297 192.064514 10053.660156 196.076508 9965.599609 198.102554 22383.279297 204.067383 8896.730469 204.102722 16201.5 206.118576 9067.44043 208.097687 11491.870117 214.06543 18394.380859 214.086258 645130.0625 214.107849 13959.040039 216.101822 170355.34375 218.080933 69938.296875 232.096802 1727127.25 234.112228 121213.460938 236.09137 76986.570312 242.081146 88979.15625 250.10733 1753890.0 260.091736 1537968.375 278.102295 10833364.0 278.165283 65727.09375 278.219513 14483.139648 296.113037 220844.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016292300 PEPMASS=394.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Tetradecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C21H31NO6/c23-18-14-13-16(15-17(18)21(27)28)22-19(24)11-9-7-5-3-1-2-4-6-8-10-12-20(25)26/h13-15,23H,1-12H2,(H,22,24)(H,25,26)(H,27,28) INCHIAUX=IITBXYZPMKLEKV-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292300 SCANS=10553 55.018669 298138.90625 55.055229 2553206.5 57.07066 821288.25 61.170689 168419.46875 63.556381 190365.859375 67.03775 190480.375 67.055092 3541328.25 68.114708 226848.1875 69.070717 4738385.5 71.050148 295072.46875 71.086243 774129.25 73.66288 195444.890625 74.627373 202439.828125 79.054947 2016271.0 80.050362 1152604.0 81.066147 406759.21875 81.070602 6231559.5 83.049767 406158.21875 83.086227 4021630.25 85.065498 295031.5625 86.097183 344077.1875 91.054771 836636.25 92.05014 366904.8125 92.549171 1703447.125 92.555733 808587.5625 93.070427 3528131.25 94.051308 390295.25 95.086113 10047743.0 97.065308 1372251.375 97.101784 3950657.0 97.417549 240600.078125 99.080772 347377.1875 105.070267 423826.25 106.065529 442036.40625 107.085876 2483202.25 108.04483 5861400.5 109.101593 3215826.0 110.060783 1436077.75 111.080849 1250327.25 111.117531 662205.0625 117.069839 231374.671875 118.065567 423222.34375 119.085709 791841.5 120.04509 462044.96875 121.101448 5133814.0 122.060226 1091501.875 123.080582 546793.4375 123.116867 492115.8125 125.096283 1067196.0 126.054848 324109.1875 129.092072 296995.4375 129.102539 781720.3125 130.064987 456032.875 131.085556 416799.34375 132.044373 1246714.25 132.080475 363323.09375 133.101318 455082.0 134.023895 448600.09375 134.060257 1101300.0 135.117188 2442689.75 136.039398 42258348.0 136.075607 829349.375 137.096436 265250.75 137.133011 230932.46875 138.05481 528327.875 139.111893 904162.0625 145.101135 871226.5 146.023392 1151011.0 146.060165 2203413.5 148.0392 906612.1875 148.075836 1047086.6875 149.132172 334701.125 150.054871 543456.1875 152.034302 7702987.0 154.037155 396927.5625 154.049927 13019050.0 159.117401 265682.90625 160.039505 2242409.25 160.075775 819647.9375 161.132416 310993.5625 162.018692 344648.125 162.054916 2832099.25 163.148407 423651.40625 164.034149 2662250.5 166.049957 1279724.625 172.0392 450195.375 172.076416 309213.5 174.055222 3079018.5 174.0896 235282.078125 175.147751 510993.40625 176.071045 755707.5 177.163834 4869680.5 178.049911 4748999.0 180.029877 1273043.875 180.065811 742860.4375 186.090897 296569.03125 187.148132 1212944.875 188.034332 1063920.875 188.070694 1457960.125 188.106659 372914.1875 190.049927 12271774.0 190.067719 375857.78125 192.065506 2172143.0 193.09729 314860.875 193.158035 252671.40625 195.17485 2678087.5 200.034073 1805129.25 200.069962 322448.4375 200.107712 278422.71875 202.049911 3169302.0 202.086349 735373.25 204.049545 203700.078125 204.065613 10259716.0 205.15834 421454.625 206.0811 248596.5625 208.060852 332385.84375 214.05014 745182.5625 214.085892 258030.53125 216.065613 15053082.0 218.081116 1432191.875 222.076157 771249.0625 223.170074 743529.8125 223.287064 254163.578125 228.065659 1384178.25 228.102112 366967.15625 230.080536 1231536.0 232.096725 852344.25 236.091629 844311.5 241.181854 312784.96875 242.080276 402318.53125 244.096786 715420.5625 246.112976 828098.75 250.10791 981889.75 256.097656 578467.125 258.1138 279201.75 259.189941 3366134.5 260.12796 557030.3125 264.124329 714283.4375 270.110931 252253.390625 274.143555 292074.5 278.139557 416404.625 286.216888 948689.125 292.153015 288906.8125 294.183716 311591.46875 298.180023 446465.53125 312.195648 5729203.0 322.179626 373768.59375 330.171326 171398.734375 330.206177 7907817.0 340.159637 499206.625 340.190643 20917956.0 348.21698 5588466.5 358.201233 45894400.0 376.211823 147963232.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292303 PEPMASS=411.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Tetradecanedioic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C21H31NO6/c23-18-14-13-16(15-17(18)21(27)28)22-19(24)11-9-7-5-3-1-2-4-6-8-10-12-20(25)26/h13-15,23H,1-12H2,(H,22,24)(H,25,26)(H,27,28) INCHIAUX=IITBXYZPMKLEKV-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292303 SCANS=10554 53.03944 4005.100098 55.018761 5607.950195 55.05518 55338.929688 55.57917 2369.209961 57.034389 3098.149902 57.070839 16091.889648 64.238983 2736.439941 65.039574 4220.109863 67.055077 69650.09375 69.070709 102559.859375 70.000381 3158.290039 71.086189 12899.589844 73.065552 4073.77002 79.054932 51962.191406 80.05011 15635.589844 81.070557 139421.1875 83.049667 9207.719727 83.081284 4687.640137 83.086227 94480.382812 85.065376 8865.049805 85.10173 11094.509766 89.548721 3695.939941 90.878464 2891.620117 91.05468 12189.419922 92.050049 5225.350098 92.550079 29861.550781 93.070427 64942.761719 94.050743 11973.959961 94.065483 5402.689941 95.037331 7107.439941 95.049881 5789.160156 95.086113 223546.84375 97.065277 40456.121094 97.095421 5621.819824 97.101723 116619.710938 99.080902 8961.379883 101.060417 5638.02002 105.070198 10640.280273 106.065697 4817.790039 107.049431 4072.100098 107.085953 66485.84375 108.0448 111083.03125 109.065163 5189.870117 109.101562 76070.007812 110.060493 32813.011719 111.081032 28836.980469 111.117157 24896.25 113.09687 3126.850098 117.069893 4949.959961 118.029381 3152.72998 118.065247 4511.799805 119.085747 18115.539062 120.044456 8003.720215 121.101463 125694.953125 122.060143 25654.060547 123.080482 10072.219727 123.116966 13208.959961 125.096283 26973.720703 126.055038 13157.450195 129.091461 6590.540039 129.102448 16962.060547 130.06514 7107.060059 131.085815 13003.25 132.044876 28115.369141 133.101456 15005.889648 134.024185 6820.890137 134.060013 21708.130859 135.116867 68371.6875 136.039352 1016090.4375 136.060898 5581.180176 136.074295 16011.910156 137.095261 5393.209961 137.132568 9268.889648 138.054916 5990.609863 139.111557 26676.580078 143.106644 5105.490234 144.080551 5759.100098 145.101242 14442.570312 146.023926 12590.730469 146.060379 38605.320312 147.116898 5301.120117 148.038956 11754.0 148.075882 24307.230469 149.096237 3378.98999 149.132065 8163.680176 150.054871 10032.709961 151.148483 4956.629883 152.034286 175393.015625 152.046753 7047.930176 153.127487 10778.200195 154.049881 436106.625 157.122665 4350.959961 158.06073 4584.109863 159.116898 7056.609863 160.039383 50273.050781 160.075272 16964.109375 161.132111 10855.80957 162.018433 7365.47998 162.054764 57921.210938 163.147003 6549.47998 164.034103 58109.558594 164.071411 3445.320068 166.049591 41328.109375 169.986679 3034.379883 172.039673 5901.580078 172.075638 7743.75 174.054947 54790.980469 174.091431 14423.209961 175.039429 3984.419922 175.147705 6617.399902 176.070145 16820.599609 177.16362 122146.039062 178.04982 109973.257812 178.065414 5333.040039 179.056854 3906.48999 179.142609 5765.589844 180.029327 41060.871094 180.065002 15260.019531 185.13237 3669.77002 186.055252 5917.0 186.091873 9113.870117 187.148163 48224.339844 188.034424 30650.439453 188.070801 24223.910156 188.10672 5553.160156 190.031448 5159.379883 190.049835 298982.90625 190.067596 7460.700195 192.065582 87002.476562 192.081863 6344.02002 195.174423 76284.328125 198.093369 4576.540039 200.034119 46763.621094 200.070572 9353.070312 200.107208 4242.129883 202.049713 75988.046875 202.066986 6253.669922 202.086288 10901.620117 203.142883 3604.300049 204.065567 251013.90625 205.159073 13616.400391 206.081726 15572.509766 208.061172 4547.620117 213.185135 6579.47998 214.049942 14692.469727 214.086655 7793.819824 214.122482 4108.109863 216.065491 362123.3125 216.09967 6328.149902 218.080978 31088.060547 220.096802 9992.280273 222.075745 29126.490234 223.1698 19838.660156 228.065643 37043.53125 228.100922 5444.390137 230.081284 30281.320312 232.096375 17505.119141 234.111847 3898.340088 236.091293 29461.980469 241.180252 15913.400391 242.080429 12381.910156 244.096146 15477.0 246.112762 13198.950195 248.344162 3898.01001 250.107147 28990.669922 256.09668 13191.049805 258.112488 9160.769531 259.168701 2797.360107 259.190216 179170.40625 259.218018 6715.27002 260.127838 10767.740234 264.124664 24306.189453 270.112457 7791.609863 272.127136 5333.990234 274.14447 6155.410156 278.138641 12732.879883 284.200409 5293.169922 286.216827 26981.849609 292.154449 13573.900391 294.186066 4175.490234 296.200256 5831.27002 298.143524 4281.049805 298.177917 6986.669922 306.206848 4428.410156 312.195404 121071.460938 322.179626 5526.709961 330.206085 217529.71875 340.19046 456947.46875 348.216919 188398.9375 358.111633 5580.569824 358.20108 1302187.375 362.195679 4732.509766 368.311707 3999.909912 376.111725 31272.630859 376.2117 5686359.5 376.312592 35859.699219 376.423035 6011.560059 394.222168 9144.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016292305 PEPMASS=478.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Eicosanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C27H43NO6/c29-24-20-19-22(21-23(24)27(33)34)28-25(30)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-26(31)32/h19-21,29H,1-18H2,(H,28,30)(H,31,32)(H,33,34) INCHIAUX=DIQTUKISESYMMH-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292305 SCANS=10555 50.042599 22253.539062 51.144951 552935.5 55.05521 235288.9375 57.070572 103700.046875 67.055031 229071.0625 69.067238 29781.480469 69.070709 349974.65625 71.086212 112167.4375 74.890053 30373.710938 79.054863 120313.429688 80.050194 79481.382812 81.070618 453752.40625 83.086304 407897.875 85.101837 63759.328125 91.054657 49907.578125 92.552887 377878.09375 93.070427 208976.9375 94.306961 28952.859375 95.086082 688780.5 97.065193 102053.546875 97.101761 345955.53125 107.085999 179020.65625 108.04483 504054.5 109.101547 340269.84375 110.060593 160494.8125 111.080589 89287.921875 111.116928 104123.773438 115.074783 62460.550781 118.064987 50996.378906 121.10144 274180.6875 122.060364 98186.796875 123.116966 156428.640625 125.095978 74421.40625 126.054703 50694.898438 126.991043 34580.691406 130.065552 71499.203125 132.044357 137742.296875 133.101135 45275.140625 134.059967 61727.449219 135.117065 238166.546875 136.039383 3206611.0 136.075211 47961.480469 137.132797 83049.867188 138.055115 63822.839844 139.111618 43635.230469 144.081421 36712.640625 146.023819 83073.65625 146.060059 149571.25 148.039001 94747.75 148.075775 87881.0625 149.132629 125253.953125 150.054947 36640.460938 152.034256 425164.84375 153.127304 43324.28125 154.049927 1208200.625 154.05954 22582.589844 160.039459 179837.8125 160.07576 54485.179688 162.054749 176608.28125 163.147522 60148.46875 164.033905 169662.78125 166.049408 168138.8125 167.142685 68449.3125 174.054794 173528.625 176.071381 41046.320312 178.050049 419586.75 180.028778 103474.53125 180.064926 64067.269531 181.158951 34278.449219 188.034409 52504.378906 188.070328 44463.328125 190.050018 1153719.875 192.065903 273321.0 200.034225 208338.640625 202.049149 167799.265625 202.087006 49529.089844 204.065491 450082.40625 205.195709 37703.730469 206.08136 35679.308594 214.049973 51428.769531 216.065781 816649.8125 218.081131 117755.132812 220.097031 64066.851562 228.065399 93364.203125 230.080627 66877.976562 232.09697 69985.09375 236.090759 58849.128906 244.09848 33460.460938 248.470917 34932.101562 250.107742 47527.820312 250.453644 34222.269531 261.257172 127357.570312 264.123291 57120.410156 278.138184 59670.320312 279.268555 99928.4375 282.448456 35908.5 289.252502 91526.34375 306.508881 36809.371094 307.262878 125541.796875 324.288513 35430.480469 324.620758 34707.320312 325.292511 130289.75 336.796753 34497.601562 343.285095 140978.359375 352.301208 46392.078125 368.293762 50277.480469 370.311432 134320.296875 396.290192 997683.625 398.309357 36059.75 414.300049 814494.5625 424.242035 60564.828125 424.284332 2198820.5 424.343536 52196.710938 432.311462 346066.5625 442.295197 1965586.0 460.305603 10441077.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292307 PEPMASS=268.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Glutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C12H13NO6/c14-9-5-4-7(6-8(9)12(18)19)13-10(15)2-1-3-11(16)17/h4-6,14H,1-3H2,(H,13,15)(H,16,17)(H,18,19) INCHIAUX=XJGGZWRWBDSILI-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292307 SCANS=10556 51.01569 415541.28125 55.018799 1028734.25 55.518269 259475.515625 62.516628 196185.0 64.87188 183614.734375 69.034348 632626.8125 80.014183 215876.046875 80.050346 628373.5 87.044724 8024796.0 92.049843 557854.1875 92.550903 724377.25 105.070183 410307.375 106.029533 791603.25 108.044731 4024720.5 110.060493 2902906.75 111.396233 221248.265625 115.039413 5625858.0 115.054741 603745.875 117.057648 911251.0625 120.044907 380519.65625 120.081192 825140.75 126.054993 287093.875 130.065308 607563.3125 131.049179 332026.53125 132.044556 3210234.5 132.081024 1945214.625 133.050537 573986.75 133.064331 409818.96875 134.023621 6075060.0 134.060089 305223.3125 136.039368 37051904.0 136.061035 278934.375 136.076004 459069.875 145.052444 489378.21875 146.023224 286134.75 148.039383 1570309.0 148.075729 3838210.75 152.024811 359189.8125 152.034225 19122548.0 154.049881 32827718.0 158.059952 439230.03125 160.075714 1736299.375 161.060135 191615.40625 162.0186 1389729.375 162.05542 352081.21875 164.034683 669674.625 172.039108 633700.0 176.034546 558554.1875 176.058228 220084.875 176.070633 12320312.0 178.050354 362320.4375 178.086105 2553918.75 180.029419 911207.625 186.05455 366639.09375 190.049408 1048934.625 204.025864 1082109.625 204.065582 151562928.0 206.081619 2470550.0 208.060745 665186.875 222.030396 861285.875 222.076004 122598056.0 222.120529 660137.6875 232.060364 79245208.0 245.325699 236574.796875 250.016525 843282.3125 250.029388 533992.9375 250.070877 112166016.0 250.124237 591229.3125 268.080658 1045954.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016292309 PEPMASS=310.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Suberic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H19NO6/c17-12-8-7-10(9-11(12)15(21)22)16-13(18)5-3-1-2-4-6-14(19)20/h7-9,17H,1-6H2,(H,16,18)(H,19,20)(H,21,22) INCHIAUX=OMBKOZZBHKYVDB-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292309 SCANS=10557 53.03952 155940.03125 55.018829 866393.8125 55.052662 278492.96875 55.055161 4034482.0 67.055092 2040352.5 69.070702 2153122.5 73.028343 288060.96875 78.683899 157544.671875 79.054947 1280209.5 80.050087 910845.8125 81.07048 602138.1875 83.086227 12962419.0 87.081093 357800.53125 91.054939 1355481.375 92.050034 272782.8125 92.548149 390700.34375 92.553932 319541.65625 93.070518 4882823.5 93.076538 254502.84375 95.037064 372655.875 95.049828 986378.125 95.086098 3958685.75 97.065262 673103.625 98.505829 185093.015625 103.054848 503775.96875 104.257599 161601.890625 106.029114 245825.21875 108.0448 4970335.0 110.06028 684911.1875 111.080833 10659174.0 111.08873 360674.46875 117.83287 155597.53125 118.028954 205136.765625 118.065277 219944.34375 120.044739 710838.5625 121.065033 3700650.5 126.054962 306164.625 129.091019 483617.15625 132.04451 1343645.25 134.023804 780354.1875 134.059937 622681.0625 136.039383 46891700.0 137.059723 228155.6875 138.054474 185115.1875 139.059525 255377.6875 139.075394 13691447.0 139.083771 220141.03125 146.023651 760010.5625 146.060043 2381134.25 148.039093 870435.875 152.034225 20035036.0 153.069809 223479.28125 154.03717 465855.8125 154.049911 11715419.0 155.086105 336020.78125 156.080582 257227.296875 157.085968 3377850.25 158.059937 319240.0625 159.067551 248856.328125 160.039291 1949189.75 160.075714 381869.875 160.112045 663540.4375 161.046829 189822.703125 162.018585 1004477.375 162.05481 489378.875 164.034409 2086203.625 166.049988 229162.328125 172.039658 502774.90625 172.075714 381569.40625 172.112015 2028040.75 174.055099 852702.0 174.091187 322252.96875 175.096207 1422174.75 176.034134 4732177.0 176.070541 269109.25 178.049957 529828.1875 179.057907 401750.0 180.029007 2420319.25 182.096619 319446.3125 184.076294 385978.5 184.112198 916217.8125 186.055298 357946.78125 186.091812 422193.9375 190.049652 918352.75 192.065018 434484.21875 200.106934 3451687.0 202.122604 6057594.5 204.065338 765040.4375 204.10144 539544.6875 210.09082 545199.375 212.118195 2224775.75 222.076157 304074.875 222.112427 250474.109375 228.078751 272635.78125 228.101791 15330277.0 230.118301 352341.625 232.095535 286949.59375 238.085892 392654.40625 246.112411 31111070.0 256.096588 3867697.5 264.122986 12292144.0 274.107208 25453664.0 292.117737 145060016.0 292.18573 971732.3125 306.478363 202413.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016292311 PEPMASS=327.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Suberic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C15H19NO6/c17-12-8-7-10(9-11(12)15(21)22)16-13(18)5-3-1-2-4-6-14(19)20/h7-9,17H,1-6H2,(H,16,18)(H,19,20)(H,21,22) INCHIAUX=OMBKOZZBHKYVDB-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292311 SCANS=10558 51.024101 5097.939941 51.427441 5844.830078 53.039631 6175.379883 55.018768 27408.039062 55.055191 139289.125 58.065861 22722.849609 61.029129 8055.97998 61.847401 6222.709961 65.039513 5647.759766 67.05513 91927.617188 69.070709 86015.203125 73.027939 20005.769531 73.031647 8216.200195 75.480148 4973.069824 77.875343 4596.810059 79.054993 51399.300781 80.050194 24270.339844 81.070396 21799.080078 83.086212 591490.75 83.090111 5131.27002 84.080994 9333.589844 85.101852 15318.629883 85.514992 5880.609863 86.096748 8293.429688 87.080887 8593.110352 91.054871 47713.28125 92.552162 49450.25 93.070473 208769.046875 95.037193 12367.290039 95.049782 41749.078125 95.086113 172151.890625 95.633186 5860.370117 97.065277 37126.601562 103.054581 42403.640625 108.044861 153603.125 109.065163 17917.570312 110.060333 22138.109375 111.080841 511866.0625 113.81881 5694.470215 120.044746 15468.30957 121.065048 134963.375 122.060463 10599.019531 126.055061 21797.570312 126.875389 6073.569824 129.069672 6769.629883 129.09111 15999.820312 130.064407 7240.370117 132.044739 53868.648438 133.0522 8011.040039 134.023972 18131.220703 134.060196 23044.439453 136.039383 2039230.0 136.060822 13909.040039 137.05986 9281.780273 139.075409 724826.5625 141.547043 5881.560059 144.080917 8002.47998 146.023972 24842.419922 146.060272 114874.359375 148.039505 24896.269531 148.076447 9048.55957 152.021088 8192.129883 152.034241 777959.375 154.049896 640637.9375 154.06308 12467.540039 156.08075 11936.69043 157.065536 7935.959961 157.086029 160800.15625 158.096207 8755.320312 159.067474 10173.950195 160.039215 67921.953125 160.075821 11362.280273 160.111832 32651.039062 162.018692 54451.269531 162.054932 22787.570312 164.034256 74704.59375 165.069992 7262.790039 166.049393 10025.959961 169.088272 6534.540039 170.059586 7256.330078 172.039185 10519.990234 172.075623 25781.699219 172.112045 74658.453125 174.05452 28233.740234 174.091293 5894.850098 175.06192 6700.950195 175.096634 127330.953125 176.022827 3602.280029 176.034149 153299.578125 176.070755 9662.259766 178.049927 43334.25 179.057724 17417.410156 180.028992 111944.921875 182.096481 9601.490234 184.112183 37501.648438 185.084015 6350.529785 186.055344 8044.439941 186.091507 18248.169922 190.049454 44579.5 192.065201 22439.810547 198.091309 11052.330078 200.107086 157075.125 202.103317 10227.419922 202.12262 255823.078125 204.064651 28391.839844 204.101181 34213.121094 208.06041 13856.660156 210.091309 28660.640625 212.100555 6429.529785 212.118515 95553.382812 218.080673 10584.209961 218.116058 9621.280273 222.07605 19588.699219 222.112747 16912.880859 228.101791 638806.375 230.080948 7048.370117 230.117752 19686.880859 232.096909 20165.939453 238.086349 12175.94043 246.112411 1295617.375 250.107635 9294.610352 256.09671 145571.203125 264.122955 720669.375 274.1073 1101423.25 282.205963 26279.970703 284.221588 27318.099609 291.991974 13000.610352 292.048767 61729.050781 292.117737 10355612.0 292.18631 63673.890625 292.264465 10568.599609 310.128204 166237.640625 327.264282 26688.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016292313 PEPMASS=324.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Azelaic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C16H21NO6/c18-13-9-8-11(10-12(13)16(22)23)17-14(19)6-4-2-1-3-5-7-15(20)21/h8-10,18H,1-7H2,(H,17,19)(H,20,21)(H,22,23) INCHIAUX=ABCZLSPQMUQQFP-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292313 SCANS=10559 53.426449 175570.578125 55.018711 426611.40625 55.05518 3277764.25 57.034111 178369.96875 57.070751 365764.21875 67.055077 6298820.0 69.03421 202398.0625 69.070663 823831.0625 71.964813 204048.78125 76.532227 383408.34375 79.050621 359113.28125 79.054909 4394029.0 80.050034 791154.625 81.070541 3787984.25 83.04969 474758.71875 83.086189 3331847.25 91.054787 750548.5625 92.55175 1977011.875 93.070503 1279386.75 95.086113 954186.875 97.101692 7047984.0 105.033989 238458.90625 105.070717 346382.75 106.029404 269865.375 107.049652 549789.9375 107.085983 5915331.5 108.044823 4613726.0 109.065193 396612.15625 109.101601 3811124.25 110.060303 879539.6875 111.081192 235659.875 115.054283 235983.265625 116.887772 226980.953125 117.070473 1065552.375 118.065971 336366.3125 120.044777 419099.65625 123.080727 702462.1875 125.087173 264980.65625 125.096313 8068393.0 126.055023 511952.09375 130.065582 283014.28125 131.050217 212159.703125 132.044235 1291373.25 134.023895 773333.3125 134.060455 1043709.0 135.080582 4381842.0 136.039368 41714664.0 144.080444 249241.328125 145.064987 280981.1875 146.023743 830238.75 146.06015 2731752.25 147.043533 287226.78125 148.039978 1056244.625 152.034286 16066373.0 153.090958 2805811.0 154.036926 376902.59375 154.049911 13022248.0 156.080902 250330.3125 158.060104 399630.25 160.039337 3191824.25 160.075607 313544.15625 162.018768 1813377.375 162.055054 1031679.875 163.039429 355414.125 164.034119 2170608.5 166.050446 1169410.625 170.096313 536045.1875 171.101837 833245.75 172.039307 679159.5 172.075851 420728.09375 174.055099 1018721.0 174.128006 263677.0625 175.039444 400708.5 176.034302 2147320.25 176.070923 475928.5 178.049561 1223848.375 179.057617 315573.84375 180.02916 2851565.5 185.082794 317833.875 186.054398 569590.6875 186.09137 320336.65625 186.127579 1227417.125 188.070206 347181.15625 189.112076 1894059.5 190.050217 2489712.5 192.065338 730566.25 198.127701 697379.5 199.099442 309486.625 200.072098 288693.96875 200.108368 370091.78125 204.06546 1650703.75 208.060562 268418.25 214.088104 237155.078125 214.122421 2978943.75 216.104706 247873.828125 216.138336 5484955.5 218.081665 551480.4375 218.117264 505969.625 222.076492 899590.625 224.106857 632325.0 225.090424 266748.71875 226.134201 1978927.375 236.093185 256998.203125 242.117416 23050482.0 244.134506 353247.375 252.102402 472568.25 260.128082 27881084.0 270.082916 321950.375 270.112457 7772337.5 278.107422 406052.09375 278.138702 8905272.0 278.16156 188713.59375 288.122925 21775828.0 306.060791 1199910.125 306.074951 914583.25 306.133423 158473440.0 306.19162 827879.0 306.206451 1066865.125 END IONS BEGIN IONS TITLE=CCMSLIB00016292315 PEPMASS=341.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Azelaic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C16H21NO6/c18-13-9-8-11(10-12(13)16(22)23)17-14(19)6-4-2-1-3-5-7-15(20)21/h8-10,18H,1-7H2,(H,17,19)(H,20,21)(H,22,23) INCHIAUX=ABCZLSPQMUQQFP-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292315 SCANS=10560 53.03941 12331.55957 55.018822 34044.148438 55.05265 15511.05957 55.05521 308999.59375 57.070702 45477.210938 67.051483 22626.650391 67.055092 658808.3125 69.03421 29328.830078 69.070663 57773.210938 76.531754 57267.109375 77.631439 10051.009766 79.054962 424371.875 80.050133 50255.351562 81.070602 376855.46875 81.075447 18896.150391 83.049843 35841.03125 83.086227 298447.59375 83.091019 21370.470703 91.054482 62566.621094 92.551659 43885.011719 93.070663 111435.296875 95.036873 30493.490234 95.049744 27000.839844 95.08606 119041.117188 97.10173 800037.3125 97.106827 15615.759766 104.049728 15698.459961 105.070122 47791.449219 106.029411 14986.450195 107.049591 70557.859375 107.085968 690101.0 108.0448 371894.3125 109.065147 38598.339844 109.101593 437318.34375 110.060341 77354.492188 111.080818 25244.410156 113.008873 11716.049805 117.070488 69442.351562 118.065437 21555.410156 120.044746 39909.558594 122.060547 23319.160156 123.080383 59569.371094 125.096321 874197.4375 125.105743 20892.320312 126.054832 48062.898438 129.069733 13474.530273 130.065262 30571.630859 131.049088 16457.220703 132.044617 106684.59375 134.024429 38687.070312 134.060043 59577.308594 135.080612 393131.46875 136.039398 4533898.0 136.060806 33405.359375 138.054489 19363.390625 141.135254 11982.639648 143.106506 25558.160156 144.080978 12747.589844 146.024017 74600.539062 146.060059 212015.890625 148.03949 101112.671875 148.07576 25477.160156 150.055527 16225.69043 151.039124 20404.019531 152.034302 1447597.375 153.091095 310164.96875 154.049896 1513775.875 158.060181 36395.121094 159.068054 22095.060547 160.039505 256237.59375 160.075836 41130.109375 161.04689 15928.339844 162.018784 169699.828125 162.054581 76564.742188 163.03891 50206.671875 164.033966 224233.6875 165.01796 27780.599609 166.050385 104955.859375 169.101654 23048.640625 170.096649 31287.640625 171.080734 15167.269531 171.101562 114516.03125 172.038757 61411.589844 172.075882 45761.589844 174.054703 116685.226562 174.090988 20706.570312 174.128159 28626.050781 175.039246 54108.410156 176.034363 223329.65625 176.070419 21150.539062 178.04985 133883.34375 179.058334 24697.220703 180.029068 299022.90625 183.080444 14355.219727 185.082504 16671.080078 186.054993 44881.398438 186.091324 43360.449219 186.127686 157374.109375 188.034286 42077.398438 188.070953 36549.070312 188.107025 18341.480469 189.112137 464373.25 189.129364 27346.949219 190.049927 196684.234375 192.065506 100316.34375 196.113068 14805.969727 197.096893 17576.740234 198.05455 14630.75 198.127945 52232.410156 200.071396 29720.970703 200.106735 45948.460938 202.050171 16640.830078 202.122467 22696.490234 204.065582 162954.828125 208.060562 38693.769531 214.088348 23382.080078 214.122818 307061.53125 215.130585 17329.580078 216.104996 23660.080078 216.138336 579944.125 218.080933 44127.449219 218.116837 40327.039062 222.075882 59176.078125 224.106293 84711.273438 225.09053 21832.240234 226.133987 212338.78125 228.101883 17695.220703 232.132263 14634.339844 236.093109 24527.990234 236.12767 23176.359375 242.117477 2161631.75 244.132233 24274.640625 252.102448 44661.710938 260.128143 2798057.25 270.082367 16153.450195 270.112457 694820.375 278.092651 18020.759766 278.107391 31184.240234 278.138641 1002951.875 284.960724 12505.519531 288.122955 2376355.75 298.240204 29378.960938 306.019165 25874.699219 306.038483 57164.089844 306.060394 173251.515625 306.075073 133059.25 306.133484 24699056.0 306.191803 149460.453125 306.206512 198459.890625 306.226929 58696.289062 306.247589 29608.720703 306.268188 23797.679688 311.278809 15418.700195 324.144135 184106.171875 341.28125 17391.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016292317 PEPMASS=282.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Adipic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H15NO6/c15-10-6-5-8(7-9(10)13(19)20)14-11(16)3-1-2-4-12(17)18/h5-7,15H,1-4H2,(H,14,16)(H,17,18)(H,19,20) INCHIAUX=PNNVLQOKAOZEJX-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292317 SCANS=10561 51.475189 218204.03125 53.039539 202378.75 54.125851 215754.640625 54.519611 296475.78125 55.05267 528104.375 55.055168 5960332.5 57.07082 254710.0625 59.02216 284962.46875 59.431561 234815.59375 66.020714 311320.125 67.055069 264462.5 77.576241 214848.0 80.050484 615471.75 83.044853 472046.125 83.049858 14619782.0 83.057289 331851.875 85.065361 249579.390625 91.558273 245697.453125 92.55043 776675.3125 101.060204 3883440.25 102.80883 238337.765625 105.034279 223847.765625 108.044777 6318770.0 110.060303 1167407.75 111.044472 33214326.0 117.070312 313629.46875 126.055153 603707.4375 129.054794 8778704.0 132.044617 1619658.0 134.023468 1885408.0 136.039383 88451512.0 136.060837 569783.1875 144.080658 2142258.75 145.065231 528892.75 146.060394 320306.84375 147.065155 1228503.25 147.325073 353386.96875 148.039185 386281.96875 150.091812 369022.75 152.024796 287357.9375 152.034256 17394700.0 154.049911 59775904.0 156.080643 353608.5625 159.044205 1528487.25 160.051468 429650.4375 162.018784 1772602.375 162.054901 291394.5625 162.0914 417947.46875 169.873795 254051.984375 172.075516 3208140.0 174.054626 270649.78125 174.091293 4255265.0 176.03447 626513.0 176.071228 316992.53125 180.029343 2018100.375 184.087173 750532.6875 190.086349 985806.5625 200.05661 147068.5 200.070648 10722828.0 200.089706 524183.875 202.085648 2415239.75 204.065598 2281024.75 218.037338 915775.75 218.047745 639653.1875 218.081177 134067136.0 218.124908 893336.8125 220.09639 2723993.75 222.076508 2169998.5 228.066025 877520.0625 236.042419 971963.9375 236.052597 707747.125 236.091675 131098512.0 236.131561 530350.0 236.141144 990484.8125 246.049057 380730.28125 246.075974 19566852.0 264.086578 110341432.0 264.144562 710333.5625 282.0979 976817.0625 293.674683 259087.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016292319 PEPMASS=304.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Adipic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C13H15NO6/c15-10-6-5-8(7-9(10)13(19)20)14-11(16)3-1-2-4-12(17)18/h5-7,15H,1-4H2,(H,14,16)(H,17,18)(H,19,20) INCHIAUX=PNNVLQOKAOZEJX-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292319 SCANS=10562 58.06588 7914.279785 58.340191 3058.449951 70.065964 23463.509766 76.01886 4701.319824 84.08123 4897.560059 85.686813 2748.620117 86.096863 15276.669922 92.548714 3583.600098 92.553879 5052.129883 103.123329 4593.060059 108.044724 10378.410156 110.63932 3905.159912 112.075706 3340.110107 113.071426 9577.879883 115.08696 3065.810059 123.091362 8864.089844 127.094276 3472.600098 129.102463 94994.492188 130.105606 9640.459961 131.162735 3738.689941 136.03949 52660.769531 137.043289 5000.259766 137.059677 11803.55957 146.0242 3723.560059 151.036209 5831.399902 156.149445 3490.389893 159.078217 3403.800049 164.034088 7656.839844 170.117142 11892.040039 176.031647 8799.419922 181.09668 8600.320312 181.880814 3162.949951 187.115631 8984.959961 187.607544 17064.570312 188.117935 5577.990234 193.097366 43236.480469 210.136597 18474.359375 210.637787 8999.320312 231.060455 6325.680176 232.665436 9627.19043 233.171875 6432.910156 238.154953 15801.330078 259.128448 11009.459961 286.068481 178865.953125 299.067322 17488.939453 303.942535 4668.970215 304.078979 1197285.0 317.077515 25829.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016292321 PEPMASS=338.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C17H23NO6/c19-14-10-9-12(11-13(14)17(23)24)18-15(20)7-5-3-1-2-4-6-8-16(21)22/h9-11,19H,1-8H2,(H,18,20)(H,21,22)(H,23,24) INCHIAUX=GOPNNRNBFDOQAQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292321 SCANS=10563 53.039822 170072.21875 55.018879 309976.21875 55.052879 157896.859375 55.05518 1518921.875 57.03434 216998.28125 57.070709 417357.1875 61.5341 128917.390625 62.109791 121101.296875 64.87249 124537.117188 67.055099 2582048.25 69.070709 4849059.0 71.049889 168391.546875 71.086151 250827.28125 73.065529 225525.15625 78.089508 119713.34375 79.050621 240146.1875 79.054947 3114878.0 80.036171 210389.875 80.050179 593790.75 81.033951 151195.203125 81.07061 7187313.0 81.075523 264123.0625 83.049873 802194.125 83.086128 203056.078125 91.054642 727717.0625 92.55423 311811.375 93.064484 161727.421875 93.070503 5374062.0 93.075111 99746.671875 95.049744 362962.09375 95.08036 250547.796875 95.086113 4177287.75 95.270149 150984.21875 97.065361 2265802.0 97.101723 2649265.0 105.070473 438680.8125 106.02919 193041.5625 106.065331 287332.4375 107.049812 834160.25 107.085876 1343854.5 108.044823 4854225.0 108.081207 165792.640625 109.101707 387662.25 110.060501 934897.3125 111.117348 915493.8125 118.02903 180127.3125 118.065224 227298.921875 119.085808 621202.875 120.04483 281298.0625 121.06472 200284.890625 121.101479 9402530.0 122.059982 268686.40625 123.080437 323930.3125 123.117371 711981.625 126.05497 469416.5 130.065399 534576.375 131.085861 929796.5625 132.044434 969412.4375 133.064697 341833.15625 134.023987 591851.1875 134.060028 593775.5 136.039398 37114188.0 137.096466 381645.25 138.055298 182357.15625 139.111801 6439748.0 139.122787 219753.1875 144.080551 214133.8125 146.023788 1306826.875 146.060013 1554114.5 147.080719 250293.75 148.039139 948848.3125 148.075851 423236.375 149.096268 1130300.0 150.055161 252647.125 151.039215 179764.3125 152.034256 12916945.0 154.031372 229044.234375 154.036957 310621.71875 154.049896 11243931.0 158.060303 495104.53125 160.039383 2389099.0 160.075729 482132.5625 161.045975 146014.125 161.060577 180931.796875 162.018982 820998.25 162.054901 2723418.75 163.16597 139907.4375 164.034332 1778705.75 166.049759 776450.25 167.106796 446060.1875 170.059601 202355.0 172.039352 653501.5 172.075775 667132.9375 174.055084 1240216.25 174.091843 355218.15625 174.784271 177613.390625 175.062485 185530.03125 176.034332 760722.3125 176.070541 271862.28125 178.049896 944158.1875 180.028931 2007929.75 184.076263 187608.03125 185.082428 171981.796875 185.116013 274753.03125 186.054489 538046.4375 186.091797 483077.375 188.034622 1176841.125 188.070984 337027.8125 188.105896 345224.0625 190.049973 2406438.75 192.065659 1237568.125 198.092407 189192.3125 199.099228 573805.3125 200.034424 560877.875 200.07103 670443.1875 200.106415 158988.421875 200.143585 296135.90625 202.049759 692775.6875 202.085678 207514.921875 203.127731 2763325.25 204.065735 2899439.25 206.045639 156845.40625 206.08194 233981.140625 208.060516 258612.84375 212.142914 239553.515625 214.08577 435916.1875 214.122742 334238.125 216.06572 1306871.125 216.138519 214431.234375 218.081024 1501640.875 220.095627 250113.21875 222.076248 845826.625 228.065094 228506.78125 228.102325 236852.203125 228.138107 1120188.125 230.117722 385330.09375 230.153976 1572888.625 232.096802 475235.5625 232.134399 295276.8125 236.091553 686180.5 238.122482 557166.5625 240.10051 172723.65625 242.11734 288577.9375 250.107101 326450.15625 256.133209 9380840.0 266.117157 272099.15625 274.143677 13080171.0 284.128082 24811314.0 292.154205 7778590.5 292.187683 277412.46875 302.138611 38121524.0 320.071106 982118.5 320.0867 786602.1875 320.1492 144501664.0 320.209778 767853.875 320.227539 944427.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016292323 PEPMASS=355.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C17H23NO6/c19-14-10-9-12(11-13(14)17(23)24)18-15(20)7-5-3-1-2-4-6-8-16(21)22/h9-11,19H,1-8H2,(H,18,20)(H,21,22)(H,23,24) INCHIAUX=GOPNNRNBFDOQAQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292323 SCANS=10564 54.0872 10760.490234 55.018829 24267.009766 55.05291 15870.259766 55.055271 117169.320312 57.034222 15394.570312 57.07069 58867.121094 58.567181 12228.580078 58.776291 10950.790039 67.055069 288005.5625 68.832382 14612.419922 69.070686 526671.8125 71.08622 38322.121094 79.054939 311692.0625 79.059578 19317.449219 80.035477 54203.75 80.050301 56816.390625 81.070587 860120.9375 81.074669 16934.480469 83.049713 113351.96875 83.086357 17344.919922 91.054817 83676.882812 92.05024 29833.929688 92.551582 47021.800781 93.070488 622309.1875 93.076607 20009.859375 95.037193 14589.719727 95.049751 38759.800781 95.086067 432771.71875 97.065338 213305.828125 97.101707 318118.5625 105.06395 16576.490234 105.07032 51258.929688 106.02951 18354.050781 106.06601 15770.700195 107.049538 63288.441406 107.085869 160584.140625 108.037529 27587.779297 108.044823 418495.28125 109.101532 48508.429688 110.060516 117173.34375 111.044563 15853.669922 111.117271 129361.453125 115.111603 18237.060547 118.029243 17926.300781 118.065567 21069.810547 119.085823 62431.039062 120.044952 31585.720703 120.082108 15325.049805 120.674042 15897.879883 121.101433 1082463.375 121.506416 16740.240234 122.060173 16203.700195 122.130814 13906.080078 123.080757 53320.160156 123.116913 89494.976562 126.055206 38194.359375 130.065475 34185.699219 131.085663 111193.46875 132.044479 94417.976562 133.064835 25352.300781 134.023727 45638.449219 134.059982 65032.0 136.039368 4560498.5 136.060852 24410.679688 137.096191 50303.078125 138.054581 23348.929688 139.111725 781438.75 139.122665 22626.599609 144.043823 15070.929688 144.08107 23179.230469 146.023438 110457.5 146.060028 190534.65625 147.080353 29740.189453 148.039429 114225.382812 148.076172 61912.890625 149.096237 190706.5625 149.681503 14783.879883 150.055496 24332.310547 151.03894 17289.740234 152.034256 1483987.375 154.049896 1490710.0 154.063187 30285.210938 156.060028 15240.889648 157.122513 34221.148438 158.059967 49115.691406 160.039154 226507.140625 160.075653 56957.621094 162.018753 76200.8125 162.055038 315826.0 164.034088 211677.046875 165.017883 19654.810547 165.09079 14489.05957 166.049927 93595.5 167.106461 43882.78125 169.088287 27146.099609 170.060867 16317.330078 172.039551 57815.628906 172.075638 58657.5 173.060226 19879.589844 174.054901 167654.8125 174.09108 26744.029297 175.039474 32877.519531 176.03418 69844.523438 176.070557 51445.589844 178.050323 105175.679688 179.057861 23446.320312 180.028946 224082.21875 184.075119 18544.800781 185.117279 66428.640625 186.055161 66190.992188 186.091217 88256.203125 188.034302 149009.265625 188.07074 43252.320312 188.107437 33696.660156 190.049774 322986.5 190.067413 16342.530273 190.0858 28192.349609 192.065384 175260.03125 199.098785 94129.070312 200.034424 109534.59375 200.071014 54669.351562 200.107147 49912.730469 200.14386 24738.320312 202.049866 90069.757812 202.086365 23084.730469 203.112503 11421.410156 203.127808 667701.125 204.06572 359729.4375 208.060806 53536.320312 208.875381 16012.969727 212.107254 23174.650391 212.143219 23592.859375 213.077835 19566.800781 214.086151 46545.539062 214.123001 46941.488281 216.065781 155254.125 216.137985 39925.148438 218.081131 182801.796875 220.095642 22465.0 222.076462 123132.34375 222.095718 20600.650391 228.065308 35214.128906 228.102615 32978.839844 228.138245 106563.34375 230.08078 24468.689453 230.117355 24953.289062 230.1539 191533.84375 232.097366 76948.960938 232.132324 38712.460938 236.091309 106674.726562 238.121445 68552.953125 240.102081 15018.160156 240.149231 17834.980469 242.081741 22009.050781 242.117432 35307.710938 250.107056 41911.390625 250.143951 20144.140625 254.118866 21493.560547 256.105164 30436.189453 256.132996 1042610.9375 260.128662 19476.369141 264.11911 16731.490234 266.117126 38041.699219 274.143677 1559321.75 284.128021 2656220.5 292.128113 21505.400391 292.154205 941232.6875 292.187714 31414.570312 302.13858 4910424.0 312.25351 24048.439453 320.047943 69080.617188 320.071594 189857.140625 320.086914 176689.21875 320.14917 26488588.0 320.210968 98956.109375 320.228058 188894.265625 320.249786 64296.128906 320.315216 22872.740234 338.158203 144206.25 END IONS BEGIN IONS TITLE=CCMSLIB00016292325 PEPMASS=380.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C20H29NO6/c22-17-13-12-15(14-16(17)20(26)27)21-18(23)10-8-6-4-2-1-3-5-7-9-11-19(24)25/h12-14,22H,1-11H2,(H,21,23)(H,24,25)(H,26,27) INCHIAUX=PPMULRBBUMBSKX-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292325 SCANS=10565 52.879799 34540.269531 55.0187 44048.179688 55.052959 42960.269531 55.055168 547147.5625 56.11816 46043.46875 56.767502 37560.101562 57.070549 140969.359375 63.858292 43016.148438 67.055031 435090.34375 68.720467 36986.511719 69.034172 45466.089844 69.070702 580323.3125 71.049797 53492.488281 71.086372 88909.242188 74.083847 46037.21875 78.499893 43623.210938 79.054848 346679.4375 80.050262 164078.796875 81.070549 1260497.75 83.049721 45323.140625 83.086166 876447.25 85.065613 68108.367188 90.54763 89126.546875 91.054787 158080.25 92.050133 67845.039062 92.549477 187328.6875 93.070473 521841.3125 95.04966 82546.117188 95.08606 1127818.625 97.065277 340912.59375 97.101646 609848.0625 100.500412 41375.058594 101.059647 51613.460938 105.07045 143900.390625 107.085922 744354.8125 108.037567 66888.78125 108.044777 1037752.0 109.029442 39562.960938 109.06546 65070.46875 109.10183 243457.640625 110.060501 265569.0 111.081009 211026.90625 111.117317 52802.699219 117.07032 64409.0 118.066338 53685.0 119.085533 56750.171875 120.044167 73526.382812 121.101357 602324.5625 122.060287 179736.78125 123.080223 87516.40625 123.117218 152159.84375 125.096191 167554.9375 126.055557 114006.703125 131.085739 227780.515625 132.044357 201207.4375 134.024033 79174.617188 134.060043 182083.21875 135.116776 143821.421875 136.039322 7052301.0 136.075439 142265.015625 137.132523 93700.546875 139.111694 96927.539062 145.101257 88763.78125 146.02356 238021.28125 146.060211 273442.8125 147.044083 49794.640625 147.116898 113481.453125 148.039429 158657.203125 148.075729 160467.046875 149.132767 98134.929688 150.055008 92051.25 152.024796 29157.900391 152.034195 1613921.5 154.037003 88679.523438 154.049881 2566267.75 160.039337 412539.34375 160.075745 100217.3125 161.132904 60260.46875 162.018707 57063.949219 162.054855 488339.5625 163.148087 1423589.625 164.034592 368781.1875 166.050079 175210.015625 172.03981 114762.953125 172.07518 66968.640625 173.132339 477730.78125 174.05513 473675.90625 174.091354 53810.25 176.034637 60152.179688 178.04982 708122.25 180.029663 296736.125 181.158539 577315.5 185.814255 47626.648438 186.090622 60389.46875 188.034149 198789.46875 188.070251 263151.78125 188.107895 45962.519531 190.04982 1859631.375 191.143509 69803.203125 192.065735 510437.375 200.034286 302236.9375 200.10881 51338.269531 202.049164 480356.25 202.087601 128291.9375 204.065521 1825216.25 204.084213 97188.953125 209.153458 117614.3125 214.048828 114903.523438 216.04863 29476.259766 216.06543 2467370.5 218.081589 216748.078125 220.096481 73459.640625 222.075684 143852.171875 228.065643 176193.390625 230.081177 180472.453125 232.097214 180919.609375 236.091873 149971.203125 242.080521 89247.9375 244.097382 129338.953125 245.174393 820453.5 246.112335 122063.40625 250.107742 120913.359375 256.096191 93557.8125 258.113373 60723.0 260.127533 82789.328125 264.123657 110262.703125 270.184753 59073.378906 272.201538 89719.6875 278.139038 138422.28125 284.164276 87217.617188 298.180115 777950.8125 308.161041 70325.296875 316.19046 1251389.25 326.143799 51664.949219 326.174744 3729125.75 334.200745 1395982.5 334.722931 54542.351562 344.185455 10195419.0 362.102936 246367.0 362.195923 32890456.0 362.268646 109423.117188 362.290527 252286.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016292327 PEPMASS=397.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Tridecanedioic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C20H29NO6/c22-17-13-12-15(14-16(17)20(26)27)21-18(23)10-8-6-4-2-1-3-5-7-9-11-19(24)25/h12-14,22H,1-11H2,(H,21,23)(H,24,25)(H,26,27) INCHIAUX=PPMULRBBUMBSKX-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292327 SCANS=10566 53.039619 5975.689941 55.018688 9224.5 55.055168 120053.398438 57.070789 28637.720703 62.628738 3870.060059 65.039597 5095.680176 67.055054 119612.617188 68.415604 4077.459961 69.034119 5789.560059 69.067192 9781.589844 69.070717 146019.21875 71.049713 10417.25 71.08622 22224.900391 71.279907 4227.930176 73.065407 7430.580078 79.050621 8125.310059 79.054916 106309.226562 80.050308 27930.369141 81.070557 305423.125 81.074753 5588.009766 83.049721 16597.189453 83.086212 245871.4375 85.065247 20201.769531 85.101791 15925.070312 86.044693 6251.339844 90.546898 16828.869141 91.054817 40924.859375 92.050087 6944.410156 92.550537 45582.140625 93.064453 4397.680176 93.07045 132141.859375 94.065498 8372.55957 95.037003 11485.820312 95.0495 10608.759766 95.086082 293349.15625 95.091179 4531.419922 96.686378 4577.950195 97.065269 76420.226562 97.101677 162109.46875 99.08091 10153.19043 101.060097 6584.419922 104.050133 6466.399902 105.070183 30004.740234 106.065468 5494.740234 107.04953 7196.009766 107.085922 183580.46875 108.044777 200453.3125 109.065292 10187.870117 109.101646 62704.570312 110.06044 62551.890625 111.080742 71523.273438 111.117218 15452.660156 113.095589 5772.169922 117.070221 12789.580078 118.065193 13402.849609 119.085648 20699.689453 120.044662 11895.349609 120.08075 4996.52002 121.101387 162156.40625 122.060448 43844.761719 123.080276 16810.789062 123.117447 39280.320312 125.089256 5429.870117 125.096497 54512.738281 126.054977 21513.75 129.091293 6377.310059 130.065384 8552.299805 131.085632 52134.109375 132.044464 44640.191406 133.100922 11355.240234 134.023834 10505.629883 134.059906 34539.820312 135.11673 42430.558594 136.039337 1679509.25 136.060654 12440.639648 136.074326 23063.880859 137.132599 16854.900391 138.054962 10387.580078 139.111588 22935.529297 139.147888 13442.75 143.106201 6718.350098 144.081497 5567.049805 145.10112 17761.859375 146.023941 31818.599609 146.060059 70615.890625 147.116943 22478.320312 148.039352 22197.279297 148.075684 43471.070312 149.132797 26319.310547 150.055099 21069.539062 152.03421 385409.375 154.049881 677082.875 157.121338 6765.560059 158.060684 6359.259766 159.06781 5878.180176 160.039185 78674.820312 160.075653 26972.199219 161.132324 15553.219727 162.018509 19768.779297 162.054977 111563.023438 163.148041 262265.6875 164.034241 107901.757812 164.070786 6013.379883 165.127106 18730.460938 166.049896 60910.378906 172.038666 15938.660156 172.075653 15129.900391 173.132492 107003.226562 174.055038 101421.59375 174.091339 10022.480469 175.03894 5653.549805 176.034515 13787.740234 176.070282 27675.199219 178.049789 175568.828125 179.05777 18281.470703 180.029266 64842.480469 180.064987 28641.330078 181.158539 140403.0 184.074966 5722.620117 186.054977 8891.769531 186.091278 15792.870117 188.03447 50295.589844 188.050095 6187.97998 188.055603 5053.890137 188.070709 39467.371094 188.106644 12975.830078 190.032059 10743.089844 190.04982 469439.125 190.086014 8023.990234 191.142776 22101.119141 192.065613 131737.96875 196.074768 6860.299805 198.055359 9997.75 199.169159 9545.25 200.034225 77513.257812 200.070404 13647.330078 200.106537 10117.160156 202.03215 9046.469727 202.049805 118352.6875 202.086456 20772.630859 203.057693 9153.650391 204.065521 440693.5 206.081146 14712.959961 208.060059 13718.589844 209.153198 22716.960938 214.050018 33673.199219 214.085968 16801.439453 214.12262 5854.52002 216.065506 615174.5625 216.100204 14414.80957 218.080933 55797.769531 220.096588 14664.660156 222.075699 48293.589844 226.085403 9045.490234 227.163391 25820.179688 228.065445 38839.519531 228.100891 10974.200195 230.081085 42628.71875 232.096268 38415.648438 236.091446 43533.78125 242.081619 24851.820312 244.097107 39568.839844 245.174667 308291.34375 246.11264 27776.220703 250.106842 46703.730469 256.09668 19105.640625 258.112335 11085.959961 260.128021 17586.220703 264.122131 38604.640625 270.184235 13154.240234 272.200897 31459.380859 274.14505 7468.049805 278.138519 26900.939453 280.170349 15669.910156 282.185059 13790.0 284.16391 17787.160156 292.155304 9333.830078 292.190002 7867.680176 298.179993 162321.21875 302.174805 11303.700195 308.164246 10713.230469 316.190369 284671.78125 318.201965 5976.350098 326.174835 739772.5 334.20108 311567.15625 344.185516 2235955.25 344.252441 13122.379883 344.269867 10739.320312 354.299896 11078.929688 362.10202 57670.359375 362.120392 45817.570312 362.195923 9001432.0 362.268951 46771.671875 362.289856 65800.382812 362.316559 24425.800781 362.371063 8039.879883 380.206207 20858.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016292329 PEPMASS=436.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C24H37NO6/c26-21-17-16-19(18-20(21)24(30)31)25-22(27)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23(28)29/h16-18,26H,1-15H2,(H,25,27)(H,28,29)(H,30,31) INCHIAUX=SWOCXTSXGBPPKE-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292329 SCANS=10567 55.052952 158797.59375 55.055141 1732333.25 57.07061 777918.0 57.072929 131772.984375 65.039322 161189.984375 67.051949 177893.09375 67.055077 2139667.5 67.489883 131655.671875 68.199013 149075.234375 69.067787 216984.015625 69.070732 2251083.75 71.086166 638511.375 79.05471 793272.5 80.050072 670671.0 81.066139 259640.78125 81.070587 3736856.25 83.049713 232392.859375 83.086212 3342406.25 85.101868 418218.375 91.054817 461818.375 92.050598 165933.8125 92.548264 869035.125 92.554863 978986.9375 93.066017 158611.65625 93.070572 1818403.125 95.037163 160318.09375 95.080353 288106.34375 95.086113 4784373.5 97.065132 643973.4375 97.101723 2448873.75 100.036858 148146.6875 104.563316 384579.5625 105.070213 502587.0625 106.065567 220518.9375 107.085854 1530351.25 108.044807 3682736.75 109.101723 1983629.5 110.060387 1276147.5 111.080948 640404.25 111.117104 606994.5625 118.065376 407536.53125 119.085693 265732.4375 120.044838 194211.78125 121.101509 2165462.0 122.060143 1079257.375 123.117126 1425673.375 125.096046 589836.3125 125.757462 174008.890625 126.054901 321655.375 132.044449 854861.875 133.10141 446837.5625 134.060181 602222.125 135.116882 1672823.125 136.039352 25449650.0 136.075363 395402.03125 137.132599 489071.25 138.05481 215146.9375 139.111633 595780.6875 146.023804 696019.0625 146.060013 1273897.0 147.117111 463525.78125 148.039246 441892.15625 148.075638 768993.875 149.13237 984561.125 150.054642 500145.6875 151.386322 169626.65625 152.034225 4155488.75 153.12738 536967.0 154.03714 248271.453125 154.049911 9217759.0 158.060059 216087.96875 158.784485 187332.015625 159.617813 164136.875 160.039185 1424839.875 160.07579 545290.125 161.046692 197627.875 162.018936 245647.21875 162.054916 1836683.75 163.147903 796131.1875 164.034042 1331046.5 164.069687 211581.25 166.050125 1097482.0 167.142792 275874.125 172.039642 230518.15625 172.075211 251927.78125 174.054794 1765125.5 176.070786 234158.125 177.163849 344743.03125 178.049911 3109842.75 179.057205 184728.21875 180.029724 952968.625 180.065308 501217.375 181.159012 307514.125 186.091415 182485.890625 188.034973 500581.5625 188.070953 932759.0 190.032364 176860.171875 190.049911 9141946.0 190.067535 297795.9375 190.085907 231146.5625 192.065414 2286919.0 193.810486 169449.03125 198.129272 208564.6875 200.034485 1229227.5 202.049744 1727921.75 202.085358 427895.15625 204.065491 3676457.5 206.0811 368211.46875 208.060455 207577.625 214.049637 187539.4375 216.047668 167742.171875 216.06546 8012718.5 218.080978 796666.6875 219.210068 1376388.75 220.09726 350942.78125 221.189529 226922.890625 228.06543 617101.4375 230.081482 379214.8125 232.097702 687235.375 236.091888 432538.4375 237.220535 861974.125 244.096176 366992.34375 246.113098 300693.59375 247.206039 378798.34375 250.107925 290013.1875 256.097992 296258.21875 260.12851 186910.890625 264.124847 356707.65625 265.216034 775572.75 278.137268 228938.921875 292.156647 183610.46875 301.237091 1260803.125 306.172058 203337.8125 320.187469 291052.90625 326.246521 347504.8125 328.262299 1466074.5 334.201233 211252.859375 354.198547 278191.96875 354.242493 6433445.5 372.253082 6491321.0 382.187256 411664.84375 382.237671 13456234.0 390.263306 3964068.75 400.24826 19190740.0 418.141205 672969.625 418.169006 329720.78125 418.258636 90262600.0 418.374786 605508.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016292331 PEPMASS=453.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Heptadecanedioic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C24H37NO6/c26-21-17-16-19(18-20(21)24(30)31)25-22(27)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23(28)29/h16-18,26H,1-15H2,(H,25,27)(H,28,29)(H,30,31) INCHIAUX=SWOCXTSXGBPPKE-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292331 SCANS=10568 53.039322 2814.469971 53.164341 2519.810059 55.018631 7104.459961 55.055161 64695.589844 57.070789 35876.421875 58.06575 3009.909912 65.03936 4666.819824 67.055077 92098.59375 69.070709 112082.6875 71.049896 4376.97998 71.086319 26697.439453 79.050728 4050.399902 79.054871 43309.71875 80.050194 21690.240234 81.070549 178743.5 83.049667 7247.390137 83.08123 6655.529785 83.086197 140454.03125 84.081284 4040.330078 85.065193 5935.140137 85.101913 18209.210938 86.096916 8447.980469 91.054657 18876.609375 92.050133 7194.689941 92.55175 19897.330078 93.070473 64401.128906 94.065804 6071.629883 94.180367 3508.320068 95.0373 7324.660156 95.086082 205699.1875 95.091431 3228.47998 97.0653 30026.080078 97.101707 112020.867188 99.080963 5330.109863 100.091438 3530.77002 104.049294 3850.090088 104.562073 10088.790039 105.070213 11347.650391 106.065613 3866.340088 107.085983 61029.460938 108.044746 115975.507812 109.101578 112688.40625 110.060333 38344.28125 111.080879 34634.339844 111.117401 32723.720703 113.096336 3650.870117 115.075089 7518.080078 117.070183 3740.290039 118.065407 5796.629883 119.085907 10976.290039 120.044662 9787.980469 120.081093 6233.259766 121.101387 82444.226562 122.060188 30603.789062 123.117027 49643.898438 125.096153 24143.5 125.132446 6653.470215 126.055153 14980.509766 129.092545 5787.680176 129.102295 20244.169922 130.065536 7593.52002 130.105804 4246.470215 130.982742 4156.100098 131.08577 5975.189941 132.04451 29073.140625 132.081177 5698.549805 133.101273 20461.460938 134.060257 19861.390625 135.11676 78266.3125 136.039322 1079205.125 136.060776 5047.319824 136.075668 11861.530273 137.132614 33701.160156 138.055023 11286.910156 139.111954 30786.900391 143.106674 6560.450195 144.080856 11754.150391 145.101425 5121.22998 146.023438 13250.799805 146.05983 34792.699219 147.117126 22126.019531 147.12735 5030.950195 148.039673 16306.320312 148.075806 23152.449219 149.132492 51524.421875 150.055115 13825.410156 151.11171 9234.580078 151.148026 7979.100098 152.03421 151670.4375 152.046677 5730.279785 153.127411 21177.640625 154.04985 517025.375 157.122177 6732.27002 158.060059 6585.799805 158.095703 7604.509766 159.117233 5195.589844 160.039337 43090.671875 160.075089 20076.910156 161.132217 6424.379883 162.018738 11303.820312 162.054794 57270.0 162.091705 4423.27002 163.147964 30020.980469 164.034042 65150.351562 164.070648 7514.620117 165.127594 10742.209961 166.049805 49721.921875 167.14299 14273.139648 172.038849 8433.459961 172.075562 10751.0 174.054977 51150.0 174.091476 12314.790039 176.070724 14983.040039 176.106583 3721.77002 177.163879 8391.629883 178.04985 128209.632812 178.065536 5897.830078 179.05751 9160.139648 180.028915 44135.371094 180.065323 19757.769531 181.158539 6818.600098 184.075668 7792.390137 186.091095 8539.790039 188.033432 21558.789062 188.069962 23073.099609 190.049744 355580.75 190.067902 7549.459961 192.065475 106672.546875 195.175354 5166.629883 198.055038 6011.529785 200.034439 45160.921875 200.070679 9031.519531 202.04982 64036.910156 202.085678 18085.759766 204.065475 164996.234375 206.081085 15105.450195 208.060913 6516.850098 214.049057 11727.360352 214.085617 4798.560059 216.065475 317585.21875 216.099014 6809.97998 216.136337 4131.040039 218.081207 32167.380859 219.210419 58284.308594 220.096344 17838.650391 222.07692 20582.869141 224.188553 3504.399902 228.065369 31710.529297 228.101334 5387.640137 229.194443 5725.890137 230.081329 14474.0 232.097656 10652.280273 234.112732 5906.089844 236.091721 26118.939453 237.221283 49868.21875 242.081314 7335.629883 244.096634 15328.19043 245.187988 4224.700195 246.112122 13938.370117 247.206802 16721.210938 250.107376 24132.789062 255.230789 7596.799805 256.096405 13933.299805 260.128265 5050.910156 263.200684 4352.660156 264.123138 24085.029297 265.216278 39510.238281 269.337646 3579.800049 270.112885 5703.649902 274.143311 9633.820312 278.139191 18593.810547 283.227112 7315.959961 288.160858 5005.740234 288.194305 3417.219971 292.154327 13152.660156 300.160156 3973.620117 301.045258 10713.269531 301.236938 165936.609375 306.169769 12291.900391 310.252502 9733.049805 314.174133 4430.02002 320.18631 6539.370117 322.310333 21779.449219 323.313782 75869.109375 326.247833 15530.089844 327.006989 4377.02002 328.262817 58815.730469 330.24707 3712.73999 334.200958 10841.19043 338.24765 4388.72998 348.215485 5364.399902 354.199005 8307.759766 354.242523 211072.65625 356.258728 4331.009766 364.22644 8996.990234 372.253265 347315.53125 381.383362 4128.299805 382.237579 539359.625 382.386597 26488.199219 386.231354 7415.640137 390.212219 5203.009766 390.263458 128712.15625 390.301636 3026.840088 394.350525 7709.240234 400.248138 880184.5625 404.243042 38858.03125 418.07428 5750.899902 418.108063 10472.5 418.141602 32559.650391 418.164795 21136.169922 418.258545 5061327.0 418.351349 33332.160156 418.375092 37926.28125 418.40741 11807.240234 418.440582 6511.700195 419.262115 4350.640137 436.268707 5651.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016292334 PEPMASS=422.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Hexadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C23H35NO6/c25-20-16-15-18(17-19(20)23(29)30)24-21(26)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22(27)28/h15-17,25H,1-14H2,(H,24,26)(H,27,28)(H,29,30) INCHIAUX=HWEYVXHLGZAGAK-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292334 SCANS=10569 53.039532 155265.46875 53.759109 148200.421875 55.018711 211287.875 55.052952 182455.078125 55.055149 1979887.75 57.070789 932204.5 57.18475 140857.5625 60.799759 201023.84375 61.84034 170629.953125 62.915009 136144.90625 67.055069 3062039.5 69.070679 2928500.0 71.050079 167007.515625 71.086182 529030.5 76.913132 173308.859375 79.054947 977617.875 80.050247 681566.375 81.066147 295140.8125 81.070549 4122273.0 83.049454 221220.859375 83.086159 3191033.5 83.090988 199420.25 84.107697 170446.40625 85.101707 390950.4375 90.172401 203247.875 91.054604 638105.3125 92.549492 1500184.125 92.555946 442490.65625 93.070488 1864667.25 95.037018 276906.4375 95.049492 351548.8125 95.080803 158633.078125 95.086037 5314562.0 97.065361 1138069.125 97.101753 2130005.25 100.464249 173357.515625 101.059242 390404.28125 105.070412 439920.09375 107.085808 1456939.75 108.044853 3539620.5 109.101601 3016208.5 110.060333 1571531.75 111.080849 445927.9375 111.11734 578398.875 118.065247 303112.84375 119.085487 253518.953125 121.101379 2308357.5 122.060333 706670.0 123.080276 220013.25 123.117027 1441871.125 125.09639 520969.5625 125.862427 169032.75 126.05484 369682.40625 130.064957 241692.484375 132.044586 1126851.125 132.081573 222032.671875 133.101379 718257.6875 134.059906 731907.0625 135.117065 1800645.75 136.039322 26244738.0 136.075424 513840.71875 137.096008 182063.703125 137.132385 271812.71875 139.111603 561312.5625 144.081345 276875.34375 145.101135 210797.015625 146.023682 789443.8125 146.060318 1079443.0 147.11673 236419.28125 148.03949 852569.0625 148.07576 957776.8125 149.132706 1471305.125 150.054565 240340.203125 151.111755 335094.0625 152.034195 4152377.0 153.127029 470120.15625 154.037109 347214.46875 154.04985 9871812.0 158.060806 199564.8125 160.039291 1426658.625 160.076019 429593.09375 162.018539 239325.15625 162.054977 1775836.375 163.148132 332121.3125 164.033737 1448647.25 166.049606 959032.6875 167.142883 301789.25 172.039642 294736.75 174.055206 1851908.0 174.09111 281481.9375 176.033463 221964.1875 176.071381 380277.28125 178.049789 3547385.5 179.057892 208478.5625 180.02919 1089348.875 180.064926 259505.640625 186.091888 205620.375 188.033844 379960.0 188.070892 947670.875 190.049866 9435639.0 190.067657 225348.953125 192.065384 1843325.75 198.054535 232370.921875 200.034164 1187762.625 202.050095 1984136.875 202.086945 281025.5 204.065582 5520013.5 205.194824 1974422.125 214.050064 248685.40625 214.086716 435010.03125 215.178894 284279.9375 216.065384 9219562.0 218.081589 797026.6875 220.097 296501.3125 222.076065 602190.0 223.205307 1264858.75 228.065292 1055348.375 230.080215 459989.53125 232.096573 732133.75 236.091049 435663.25 242.081284 209011.859375 244.096512 310461.15625 246.112778 520068.65625 249.764145 187606.203125 250.107483 536025.875 251.201218 679717.75 260.128265 243485.671875 264.122437 448817.84375 274.144775 328290.28125 278.138458 438876.4375 287.220856 1735522.125 292.155762 329688.25 296.237335 234942.84375 306.170715 380034.625 312.232178 391783.5 314.247955 1331722.625 340.226837 5654545.5 340.268036 283675.21875 358.237061 6592649.0 368.185974 265342.625 368.22168 14837505.0 376.247894 3791404.75 386.232239 22464156.0 404.133392 700953.8125 404.243011 97693320.0 404.32901 353602.4375 404.353821 588700.25 END IONS BEGIN IONS TITLE=CCMSLIB00016292336 PEPMASS=439.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Hexadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C23H35NO6/c25-20-16-15-18(17-19(20)23(29)30)24-21(26)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22(27)28/h15-17,25H,1-14H2,(H,24,26)(H,27,28)(H,29,30) INCHIAUX=HWEYVXHLGZAGAK-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292336 SCANS=10570 55.055222 93682.171875 55.175968 4614.220215 56.058441 17647.050781 57.070839 47724.179688 58.063412 9406.410156 58.066029 113415.25 59.069248 15722.889648 67.055038 101966.96875 68.058319 18044.359375 68.805878 5079.879883 69.070717 213078.28125 70.074081 45867.019531 71.086388 28573.0 79.054947 39105.851562 80.058632 7317.339844 80.826927 12971.580078 81.066048 10740.290039 81.070557 139588.296875 82.073883 37466.03125 83.086189 196616.296875 84.04493 6335.470215 84.08139 20850.779297 84.089478 60940.949219 85.101852 20629.109375 85.568314 6434.810059 86.091789 10030.299805 86.097061 290825.0625 87.100403 58264.710938 91.054672 9376.230469 92.091118 13351.009766 92.548714 15429.759766 92.555092 16081.230469 93.070427 97899.382812 94.073776 22415.140625 95.080353 10319.200195 95.08606 167242.015625 96.089363 57005.011719 97.065308 16365.860352 97.101761 108128.679688 98.105003 39988.160156 103.11721 9818.679688 103.123466 116567.617188 104.126778 27192.5 107.085983 67339.09375 108.044777 28745.980469 108.089363 18831.25 109.048317 5957.77002 109.101509 102002.359375 110.060631 5731.140137 110.104736 37279.25 111.081017 16363.700195 111.117203 41373.78125 112.076103 19430.140625 112.083214 7345.359863 112.120621 15469.230469 121.101433 105497.492188 122.060966 6118.899902 122.104691 42904.03125 123.116982 38747.609375 124.120361 16576.589844 125.096626 6741.589844 125.132797 6094.319824 129.102356 1362252.625 130.106079 387933.3125 130.974731 5521.120117 132.044571 6142.669922 133.101639 6560.140137 135.116974 87634.523438 136.031174 4692.600098 136.039352 178530.078125 136.049774 8530.179688 136.120377 45630.261719 137.042923 38716.828125 137.132584 7947.790039 138.044495 21515.089844 138.136276 6350.47998 139.112518 7882.299805 146.059738 8257.450195 149.132401 37502.199219 150.135971 21065.630859 151.148621 12519.540039 152.034393 22780.359375 152.151947 7276.990234 153.128021 17178.380859 154.049744 74082.25 155.052734 13367.200195 156.055511 12105.379883 156.149445 29892.060547 157.15274 14987.25 162.055252 11004.230469 163.148178 14089.509766 164.033844 5941.549805 164.15184 13315.120117 167.142929 6314.160156 170.11763 15284.480469 174.160049 247231.328125 174.175552 7458.720215 175.163834 108989.09375 178.050018 11760.759766 178.167557 5820.339844 180.054214 5755.069824 190.050079 44895.75 191.053299 11781.80957 192.051651 7430.129883 192.066788 12073.370117 193.05751 10024.240234 204.066452 28647.800781 205.068909 8054.490234 205.195023 11410.629883 216.065308 45773.328125 217.067856 9165.139648 219.07193 7165.27002 228.067093 6648.290039 247.240189 8076.72998 248.244995 16562.150391 250.108139 6479.109863 264.122803 6406.779785 265.252136 18346.820312 266.255859 42036.078125 287.221191 14221.80957 295.282257 14246.860352 322.310272 1720983.25 323.21228 18112.009766 323.234192 48870.660156 323.250488 37169.539062 323.313568 6477317.5 323.377411 31616.410156 323.393066 46159.019531 340.227356 21617.529297 355.244934 13318.299805 357.250031 13340.580078 358.237183 36712.839844 362.194061 8306.410156 367.368225 666903.625 368.223602 62422.640625 368.2742 27148.0 368.371399 4512750.0 368.469574 30880.580078 373.255432 13420.049805 375.263062 21824.380859 376.247833 16357.730469 383.242279 14705.75 385.247559 42114.21875 386.23233 120429.59375 387.748505 6774.0 393.270935 13929.110352 393.348572 13254.0 394.350861 102949.046875 401.25235 12358.589844 403.256653 80524.0 404.242981 705351.6875 419.262085 35377.75 421.20816 9787.570312 421.267517 401552.71875 439.408508 511528.90625 448.5401 6839.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016292338 PEPMASS=366.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C19H27NO6/c21-16-12-11-14(13-15(16)19(25)26)20-17(22)9-7-5-3-1-2-4-6-8-10-18(23)24/h11-13,21H,1-10H2,(H,20,22)(H,23,24)(H,25,26) INCHIAUX=DRAJJECZKJGESX-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292338 SCANS=10571 50.46228 78042.257812 53.039551 64726.289062 55.0187 173545.9375 55.052689 89480.953125 55.055161 1341678.5 56.251469 61750.03125 57.070702 346548.21875 66.148201 69031.796875 67.055069 2166993.0 69.070702 2801189.0 69.916183 85975.351562 71.049896 269518.0625 71.08625 261709.640625 77.039391 126836.21875 79.054947 1268284.625 80.050072 469367.84375 81.070587 3006034.5 83.049599 217638.3125 83.081284 183254.953125 83.086197 3393202.25 85.065727 378713.78125 85.101822 168108.1875 87.043419 204602.9375 91.054893 786115.0625 92.552231 147539.234375 93.064438 88558.351562 93.070442 2703822.75 95.037163 112766.3125 95.049744 217654.625 95.086113 2034256.25 97.065323 1453981.875 97.101768 747416.5625 97.417641 78429.75 99.080673 135346.21875 104.04982 124371.828125 105.070068 469433.25 106.065811 123466.328125 107.049606 155082.796875 107.080307 54298.328125 107.085892 2557325.0 107.75354 70005.539062 108.044792 3283060.5 109.065163 216440.765625 109.101547 1368590.375 110.060516 705470.875 111.080902 1261000.125 115.076393 121822.40625 117.070068 281584.25 118.028931 109488.921875 118.06559 224549.015625 119.085472 237133.1875 120.044823 252321.78125 120.080597 85285.5625 121.06469 85829.773438 121.101471 1393977.25 122.06028 411838.75 123.080353 102936.703125 123.116692 595166.125 123.35714 77975.09375 125.096184 427375.8125 125.132553 200039.9375 126.055054 367731.59375 130.065491 301433.53125 131.085739 378683.59375 132.044464 690338.125 132.080597 96811.296875 133.101288 391846.6875 134.023895 235334.59375 134.060135 297159.90625 135.116943 616299.375 136.039352 24272140.0 136.075668 311887.0 138.054993 303505.9375 144.080978 124435.367188 146.023819 812517.4375 146.060059 1037086.0 147.116913 342219.125 148.039017 581699.1875 148.075638 472198.59375 149.096817 82990.90625 149.132523 5596105.0 150.054947 280299.28125 151.111847 350777.6875 152.034256 6214605.5 154.049881 8358060.0 156.836899 91147.382812 157.100876 93283.953125 158.059906 163085.921875 158.096252 89064.710938 159.068008 98330.046875 159.116577 813548.3125 160.039291 1214834.25 160.075928 252429.578125 162.018341 88585.28125 162.054886 1538762.375 162.091537 167421.0 164.03418 1292073.375 165.127609 134592.125 166.049652 557780.8125 167.143005 2527911.5 170.059967 124222.640625 172.039307 383650.46875 172.075836 353582.96875 174.031601 100621.84375 174.054916 1596959.5 174.091217 240673.84375 175.039047 140179.609375 176.034088 160171.71875 176.070618 317076.46875 177.126877 566526.375 178.049835 1702346.75 178.065109 99347.84375 178.086716 77489.71875 179.058411 134588.28125 180.029404 780012.8125 180.06543 277817.28125 184.076294 148870.203125 186.05455 255942.03125 186.091568 358259.21875 188.034073 1158364.375 188.070801 579100.6875 188.10611 149906.859375 190.031998 118056.34375 190.03717 92064.03125 190.049835 5066561.5 190.086227 105752.609375 192.065491 1303640.75 195.137451 372107.15625 200.03421 1179107.0 200.05307 125025.46875 200.070419 432853.90625 200.1073 290275.53125 202.049652 1036761.625 202.086685 361494.5 204.065567 5650248.0 206.080826 157955.78125 208.060715 190201.5625 212.071564 124032.296875 213.147873 160636.921875 214.050293 437763.84375 214.086243 395427.25 214.121246 92742.476562 216.065445 7051781.0 216.100342 151960.3125 218.081223 1015669.0625 220.096313 118952.070312 222.076233 497628.90625 226.122513 98503.34375 228.06575 524903.25 228.100616 181807.328125 230.081085 852067.875 231.159042 2193525.75 232.096558 708629.0625 236.091644 582343.3125 238.157089 109532.296875 242.081329 224133.96875 244.096039 409869.59375 246.112213 436938.5 250.107178 375371.34375 256.096069 240513.84375 256.169586 224209.9375 257.104065 123958.898438 258.186218 284243.625 260.129242 169609.609375 260.16449 144784.359375 264.123535 347557.3125 266.154144 342133.8125 268.170593 289924.78125 270.111633 97705.429688 270.148682 345454.5 278.13855 134261.359375 278.172791 97699.773438 284.164642 2140250.5 288.15799 193052.0625 294.148315 119825.5625 302.148621 87702.789062 302.174805 4482486.0 302.209869 94155.320312 304.194153 80265.34375 312.159149 12928801.0 320.185272 3863394.25 330.169769 33391914.0 348.091888 600359.5 348.180389 92519152.0 348.249115 406692.90625 348.269745 581380.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016292340 PEPMASS=383.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Dodecanedioic acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C19H27NO6/c21-16-12-11-14(13-15(16)19(25)26)20-17(22)9-7-5-3-1-2-4-6-8-10-18(23)24/h11-13,21H,1-10H2,(H,20,22)(H,23,24)(H,25,26) INCHIAUX=DRAJJECZKJGESX-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292340 SCANS=10572 53.039379 9108.450195 55.01881 16054.05957 55.05302 8089.560059 55.055199 97829.65625 57.034321 7655.709961 57.070702 25303.929688 67.05143 8810.150391 67.055069 177384.34375 69.070679 224206.25 69.073708 4263.799805 69.074432 7554.720215 71.049873 20917.769531 71.086281 19442.419922 74.124832 5558.009766 75.297768 6138.709961 79.054916 103446.859375 80.05011 30171.330078 81.070557 269360.59375 81.075417 11072.040039 83.049873 20065.730469 83.081238 14178.290039 83.08622 326288.65625 85.065331 24174.730469 85.101791 16836.919922 87.042999 26419.0 87.187103 7178.27002 91.054817 51887.5 92.050072 12588.740234 92.552544 61963.199219 93.070457 252396.125 95.037163 14259.709961 95.049637 27096.960938 95.080261 12422.040039 95.086037 175926.21875 97.065308 136280.1875 97.101593 63615.109375 99.080818 10772.030273 101.060387 9557.719727 104.049667 7820.240234 105.070236 38136.570312 106.029648 9348.700195 106.065567 6981.879883 107.049683 7568.399902 107.085953 210201.859375 107.093277 10926.139648 108.044853 242299.953125 109.065239 18829.869141 109.10157 126111.546875 110.060349 72288.039062 111.08078 102688.953125 115.075821 10699.25 117.070183 24581.470703 118.029404 9026.30957 118.065529 20165.789062 119.085823 22808.160156 120.044411 17229.009766 120.081207 7901.910156 121.101372 127724.0 122.059982 41949.429688 123.081032 7340.910156 123.116898 50993.679688 125.096184 47726.570312 125.132507 20372.199219 126.055237 17211.259766 129.091232 6618.660156 130.065094 14497.870117 131.0858 24308.650391 132.044556 48303.828125 133.101334 41432.378906 134.060257 33136.890625 135.08017 6798.47998 135.116791 83094.1875 136.039337 2219647.25 136.075363 25096.960938 138.054825 14745.480469 144.080856 11827.799805 146.02359 57336.921875 146.060211 87885.578125 147.079712 6844.910156 147.116653 25370.179688 148.039398 35146.179688 148.075806 52933.800781 149.132507 503096.25 150.055664 15197.849609 151.111786 22426.839844 152.034241 584597.8125 154.049866 856658.25 157.100922 8237.080078 159.067245 10630.360352 159.116714 84811.09375 160.039124 115697.351562 160.075409 28432.099609 162.018356 22239.720703 162.054794 144235.59375 162.091583 8448.870117 164.034149 109945.070312 165.127411 8372.669922 166.04982 54743.949219 167.14296 220701.140625 172.039413 18181.470703 172.075424 26992.490234 174.054871 122897.453125 174.091476 21045.929688 175.038925 8222.030273 176.034302 22360.25 176.070297 26762.439453 177.12735 56145.378906 178.049927 146999.015625 179.057526 21623.880859 180.029099 78732.382812 180.06546 25441.199219 184.076248 9993.120117 185.154282 12649.849609 186.055145 16635.330078 186.091492 36401.671875 188.03418 108738.46875 188.070435 48280.589844 188.106812 23509.689453 190.049835 456143.8125 190.067551 16669.679688 190.085815 9261.049805 192.065643 141781.859375 192.081131 5726.97998 195.137695 42973.941406 198.054337 12127.169922 198.090775 10551.5 200.034409 96024.867188 200.070648 24269.109375 200.107239 24634.369141 202.049683 100267.90625 202.085968 28879.480469 202.123459 9489.879883 203.056458 7558.759766 204.065536 567724.625 205.780777 7888.049805 206.081146 7368.290039 208.060287 19689.330078 213.148895 30402.929688 214.050613 40810.070312 214.086426 30089.419922 214.122818 8059.100098 216.065475 642082.5 216.100571 16651.150391 218.081177 84207.507812 220.095901 10848.839844 222.075745 57206.691406 228.065598 29387.160156 228.100327 16065.30957 230.081772 56519.390625 231.159027 388419.8125 232.097153 59567.699219 234.110489 7263.77002 236.091476 73353.15625 242.080734 31490.050781 242.118469 13878.780273 244.096817 23644.859375 246.112396 38560.828125 250.106827 58181.320312 252.100967 7401.399902 256.096191 24620.869141 256.170166 19983.339844 258.186127 22702.830078 260.128387 12474.469727 264.122131 39548.851562 266.154816 37028.839844 268.168579 38702.621094 270.148499 25559.820312 278.136688 10966.969727 284.164093 178385.84375 286.180359 9524.910156 288.159119 29800.199219 294.149292 24134.890625 302.174835 411423.34375 312.159149 1019786.9375 320.185455 454690.0625 330.169739 3181425.75 340.284882 39423.839844 348.091583 73749.96875 348.180389 12737855.0 348.249176 67817.882812 348.26947 84707.046875 348.343597 13994.429688 366.192383 38117.878906 383.325836 20852.310547 389.189392 9831.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016292342 PEPMASS=450.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H39NO6/c27-22-18-17-20(19-21(22)25(31)32)26-23(28)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24(29)30/h17-19,27H,1-16H2,(H,26,28)(H,29,30)(H,31,32) INCHIAUX=PDSNXOJFQSUKFD-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292342 SCANS=10573 53.231251 73935.523438 55.018719 85723.179688 55.055191 1011636.3125 57.070751 523757.6875 65.201927 80963.96875 65.561501 87408.976562 66.138191 96904.65625 67.055054 1310763.75 69.067253 142852.015625 69.070709 1849458.0 71.086227 430928.03125 79.054901 724913.0 80.050041 432263.375 81.070557 2430273.5 83.04937 145932.5625 83.08622 2102537.75 85.101807 359070.78125 91.054733 245217.296875 92.551964 1190758.5 93.07045 1127469.625 94.065338 196556.984375 95.036827 140764.328125 95.086067 3532435.75 97.065224 395910.75 97.101768 1943337.75 105.070343 184379.046875 106.065361 121458.671875 107.085953 1072940.0 108.044739 2614422.0 108.066528 181659.390625 109.101624 1597830.125 110.060303 804401.125 111.080833 430102.5 111.117317 469197.875 115.075577 121324.96875 118.065269 209312.921875 119.085869 228566.25 120.044441 156754.609375 120.081306 148665.828125 121.101517 1288929.0 122.060043 590333.25 123.091476 286090.28125 123.116898 654114.8125 125.096451 422159.0625 125.133034 99118.226562 126.05484 232604.65625 130.06488 185278.65625 131.567596 124817.03125 132.044464 700767.3125 133.100815 196626.21875 134.059906 354387.5 135.116928 1103413.875 136.039383 16778372.0 136.07515 220271.125 137.132568 335768.96875 138.055161 189337.796875 139.111847 351237.625 144.080215 136438.765625 146.024017 409458.71875 146.059875 805046.9375 147.116837 215305.6875 148.039383 444340.09375 148.075531 465283.0625 149.132431 626449.25 150.055618 150612.171875 151.147736 181704.671875 152.034195 1934297.625 153.127335 232578.6875 154.049896 6943080.0 159.067825 115470.882812 160.039413 852650.0625 160.075623 325275.75 161.132034 208614.03125 162.018448 213436.734375 162.055145 947222.6875 162.089966 95025.671875 163.148361 368429.90625 164.033997 961467.25 164.070679 135083.03125 166.050446 657394.5625 167.143051 197006.09375 172.0392 208505.078125 174.055069 1105689.75 176.070297 198257.78125 177.164276 353326.625 178.049866 2252782.0 179.143997 123576.726562 180.029083 684141.375 180.065826 193608.328125 181.158646 155659.921875 186.090698 124119.539062 188.034317 342157.9375 188.070511 463032.59375 190.032059 114682.382812 190.049896 6127532.5 190.067657 158830.21875 190.0858 131577.84375 191.177536 139917.953125 192.065689 1506533.625 200.033737 860571.9375 200.071533 169281.15625 202.050018 964084.4375 202.086212 244275.625 204.065445 2524788.25 206.081863 133138.75 216.065567 4686538.0 218.080902 644462.875 220.096848 154160.0 222.075241 168424.65625 226.050064 110734.90625 228.06572 462519.96875 230.080933 315051.90625 232.096176 319955.25 233.225876 654352.125 236.091431 202117.625 242.081528 114747.390625 246.111694 197640.25 250.10788 262973.8125 251.236877 589259.4375 256.09729 123010.28125 260.126587 151368.859375 261.221436 367052.9375 264.122681 203288.15625 278.13858 140203.109375 279.231781 382832.75 288.158569 153604.25 292.157013 111937.71875 306.169678 154526.71875 314.173615 148024.203125 315.25296 879508.5625 324.267822 172157.9375 340.264557 249963.296875 342.27948 840596.4375 368.211456 227374.109375 368.25824 4386930.5 378.243683 193038.34375 386.229706 120880.179688 386.268951 4023014.75 388.286682 101586.359375 389.450165 119307.171875 396.253387 9942115.0 404.27948 1884604.25 414.205261 161892.96875 414.263763 10750610.0 432.15097 350384.75 432.274506 60446268.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292344 PEPMASS=467.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Octadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H39NO6/c27-22-18-17-20(19-21(22)25(31)32)26-23(28)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24(29)30/h17-19,27H,1-16H2,(H,26,28)(H,29,30)(H,31,32) INCHIAUX=PDSNXOJFQSUKFD-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292344 SCANS=10574 52.46653 1927.439941 55.018631 2435.209961 55.055149 33912.160156 55.983009 1844.97998 57.07077 21193.890625 60.654831 2129.870117 67.055061 40294.839844 69.067284 4553.629883 69.070709 62648.75 71.086319 14364.820312 71.274277 1910.97998 75.420433 1969.290039 79.054916 19934.839844 80.050056 13318.209961 81.070572 80476.90625 81.075417 3179.100098 83.049637 4221.439941 83.086197 63343.570312 85.065353 2464.600098 85.101631 8934.299805 91.054626 5247.52002 92.050171 3011.5 92.550812 20512.960938 93.070511 36518.179688 95.086082 112668.078125 97.065392 15197.419922 97.101662 54322.761719 105.070068 5127.740234 106.065353 2994.820068 107.085777 30181.679688 108.044662 65012.71875 108.066063 4388.839844 109.10154 50669.429688 110.06041 22063.679688 111.080704 11485.410156 111.117218 15869.860352 115.11264 2378.129883 118.065247 5446.990234 119.085587 5112.120117 120.04438 6163.060059 121.101402 38587.46875 122.060226 18817.900391 123.08049 2569.919922 123.116867 20196.449219 125.09642 12644.490234 125.132057 3262.560059 126.055344 7524.419922 129.092606 3191.139893 129.102386 6437.910156 130.065109 3375.919922 132.04451 16118.519531 132.080933 4584.149902 133.101364 6783.200195 134.059998 13395.700195 135.116867 32835.378906 136.039337 487359.875 136.074905 5392.660156 137.09552 4184.430176 137.132278 7496.669922 138.055176 2968.330078 139.112045 9326.120117 144.080673 5900.75 146.023544 8445.75 146.059906 18195.320312 147.116776 6649.330078 148.039001 7344.470215 148.075745 14590.860352 149.132507 23654.439453 150.055252 7441.790039 151.147675 3221.090088 152.024429 1725.790039 152.034286 75099.078125 152.046585 3574.709961 153.127411 7604.839844 154.049835 246093.5625 160.039459 22214.75 160.075607 9454.980469 161.132431 6636.22998 162.018265 3972.98999 162.055008 30956.060547 162.091278 3832.399902 163.148041 10817.719727 164.034225 34719.628906 164.071213 2720.97998 166.049988 26090.439453 167.142761 6195.359863 170.118332 3993.399902 172.038803 5452.27002 172.076172 2797.25 174.055115 28208.599609 174.091187 5270.839844 176.07074 7478.279785 177.163956 8857.589844 178.049713 65855.773438 179.058182 5401.669922 180.029068 18628.400391 180.065536 8979.889648 181.158661 5011.759766 186.091232 4721.419922 188.034439 9093.700195 188.070206 13719.519531 190.031693 4319.419922 190.049835 164912.328125 190.067856 4083.689941 192.065445 53399.921875 195.174805 3025.370117 200.034103 33928.589844 200.070923 3043.709961 202.05011 29618.220703 202.086014 7808.069824 204.065582 74669.421875 206.080978 10369.089844 208.060333 3392.580078 214.050034 6596.370117 214.086075 3270.27002 216.065521 140718.171875 218.081329 9557.80957 220.097595 9162.19043 222.076385 10700.900391 228.065765 15050.799805 230.081482 8195.209961 232.097382 6509.830078 233.225723 17252.779297 236.091293 11793.30957 237.513031 2421.939941 242.081619 3893.419922 243.211319 2785.47998 244.096832 7772.640137 246.113388 4389.390137 250.106293 12807.620117 251.236877 20955.310547 254.08873 2660.949951 256.096283 2988.840088 260.12851 3731.290039 261.222321 7994.180176 264.121765 8169.620117 278.138428 6778.439941 279.231873 12308.19043 292.154236 5976.029785 302.174988 2899.139893 306.170471 4802.689941 314.175598 3417.709961 315.252777 61862.371094 320.18576 5616.439941 324.269012 6353.609863 334.202301 3768.120117 340.264496 8583.790039 342.27829 29399.919922 348.216766 3955.810059 350.24881 3703.840088 351.344543 5395.279785 354.246185 2508.219971 368.25827 98605.953125 372.252808 5661.129883 378.243622 5411.709961 382.239075 5800.589844 386.268768 155763.78125 386.319061 5453.27002 396.253296 252991.75 396.397644 5097.72998 400.248108 11055.389648 404.281769 45739.449219 414.263733 347943.15625 417.887512 2413.620117 418.258606 62983.851562 432.15097 12059.889648 432.274384 2200453.25 432.398499 14373.330078 450.284637 2721.110107 488.187073 2804.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016292346 PEPMASS=408.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pentadecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C22H33NO6/c24-19-15-14-17(16-18(19)22(28)29)23-20(25)12-10-8-6-4-2-1-3-5-7-9-11-13-21(26)27/h14-16,24H,1-13H2,(H,23,25)(H,26,27)(H,28,29) INCHIAUX=SCNVMYMEGIDEEH-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292346 SCANS=10575 55.055191 33678.910156 57.07061 16911.130859 62.335949 3249.530029 67.055122 44835.910156 69.067322 3589.899902 69.070709 61067.570312 71.049797 3833.73999 71.086227 8878.780273 76.319107 3365.540039 77.38044 3447.409912 79.054871 27079.050781 80.050194 16012.980469 81.070587 79170.78125 83.04982 7291.899902 83.086273 63203.980469 85.064934 4085.030029 85.101967 5687.029785 86.895607 3669.5 91.055 12845.80957 92.049873 3938.300049 92.547958 8307.070312 92.554314 16841.199219 93.070518 43443.808594 95.036789 4901.509766 95.049873 5609.540039 95.086113 122111.382812 97.065147 19728.119141 97.101669 49826.269531 97.555672 7732.439941 98.01181 4137.549805 105.070396 6043.580078 107.08596 39304.640625 108.044746 75736.132812 109.10157 78279.15625 110.060791 19550.580078 111.080933 12433.75 111.117203 15404.139648 119.085823 12775.269531 121.101357 60157.820312 122.060127 15243.450195 123.116928 14299.200195 125.096352 10164.070312 126.054939 9124.200195 131.085892 6062.350098 131.440643 3335.439941 132.044693 21639.330078 133.101074 10101.070312 134.060364 13325.5 135.116959 56672.210938 136.039383 540450.3125 136.075577 10310.490234 137.095856 8641.69043 138.055359 7153.040039 138.767807 3321.899902 139.111755 12226.450195 145.101425 4444.97998 146.024307 11801.269531 146.060486 27713.849609 147.11673 4747.470215 148.039062 10051.959961 148.076035 13312.330078 149.133179 22635.339844 150.055115 7485.029785 151.111603 5156.660156 152.034256 109547.320312 153.127258 10720.19043 154.049957 235114.90625 160.039658 28757.789062 160.076019 12738.679688 162.054779 32578.869141 164.034393 40861.371094 166.050018 25495.029297 167.178848 4092.5 168.379776 3643.639893 172.03952 5203.509766 172.075974 6088.220215 173.131821 4359.069824 174.054962 36817.390625 176.071182 9798.719727 178.049728 75121.609375 179.05835 6150.189941 179.644592 3828.709961 180.028763 22856.539062 180.065063 10123.110352 180.889404 3462.830078 184.074783 5352.330078 188.034882 12309.780273 188.070999 13394.509766 188.106171 4340.399902 190.049896 185231.625 191.179642 52712.03125 192.065781 48311.140625 200.03476 29346.539062 200.071121 5156.939941 201.163879 10588.870117 201.474014 4004.840088 202.049957 44381.050781 202.085922 8850.099609 204.065613 112584.40625 206.080475 5851.259766 209.18956 31861.529297 214.049103 6943.259766 214.0849 5538.740234 216.065628 202198.46875 216.098526 5998.959961 218.081192 17429.25 220.096222 8001.209961 222.076248 10536.969727 228.065445 14702.30957 230.080887 13339.099609 232.097412 5243.220215 236.092209 12839.25 237.18544 10310.700195 242.081711 6093.560059 244.097733 6341.990234 246.112122 6444.810059 250.108017 13440.650391 256.097595 4832.890137 258.111786 4295.580078 260.128204 6815.910156 264.123291 16781.929688 272.128601 4544.850098 273.205933 41194.71875 278.138885 6442.430176 298.217163 8777.330078 300.231445 23132.289062 306.168793 6177.359863 324.117188 3669.590088 326.211731 98774.367188 344.187134 2770.01001 344.222107 151497.25 354.160431 7039.609863 354.206299 297863.625 362.232513 105628.648438 372.21698 591315.0 390.12262 13953.589844 390.227417 2216594.25 390.308472 7568.950195 390.332489 15279.410156 405.646698 3856.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016292348 PEPMASS=240.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Malonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C10H9NO6/c12-7-2-1-5(3-6(7)10(16)17)11-8(13)4-9(14)15/h1-3,12H,4H2,(H,11,13)(H,14,15)(H,16,17) INCHIAUX=SUNMRBLQOVNTHN-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292348 SCANS=10576 51.572151 4566.959961 58.065922 12776.830078 58.95583 4267.419922 61.064732 3676.570068 61.61002 4035.639893 64.881432 3748.5 72.081886 4346.399902 78.034393 5222.390137 80.050072 6926.870117 84.081123 6263.169922 86.097076 46991.609375 87.008171 26551.109375 92.550423 17205.560547 96.081551 7535.950195 106.029099 56202.230469 107.013184 5955.529785 108.044983 39969.699219 110.060661 10671.540039 110.096947 5831.390137 120.613121 11498.530273 126.05587 5533.350098 129.102005 18739.279297 130.029037 12193.009766 132.044617 7091.75 134.023346 47677.570312 136.039337 222013.171875 139.048981 4588.990234 141.264572 5396.310059 142.133636 7895.660156 143.117981 15337.650391 148.039062 13148.589844 149.078552 6744.27002 150.055145 8362.320312 152.034241 1859859.25 153.038361 6531.430176 153.102005 15130.650391 154.04982 306221.4375 158.0233 22756.699219 159.091568 5124.839844 161.990479 6535.350098 162.018539 994867.4375 164.559357 5016.990234 167.081467 12404.620117 167.117798 11816.150391 169.133667 7304.839844 170.165329 7435.189941 174.080627 4772.77002 176.034119 111016.078125 178.049728 71658.398438 179.045837 9367.450195 180.029114 638665.625 180.047165 28244.890625 181.055939 16911.539062 181.13298 70397.5 187.088791 15630.959961 193.188858 4876.640137 194.044708 14179.540039 194.57103 4726.939941 195.113815 28744.359375 195.149536 52653.140625 195.59198 10011.349609 196.093735 58199.328125 196.594589 11431.339844 197.056152 10136.419922 197.165176 6258.27002 198.04071 10871.639648 198.059143 31876.830078 202.599762 12169.480469 203.101761 55636.320312 203.602631 8080.790039 204.029129 504718.65625 209.607605 7075.419922 210.109192 11991.240234 216.077164 4514.220215 217.117218 13594.030273 222.039627 998547.625 222.095078 19697.839844 222.136063 4963.629883 239.646225 6436.759766 240.05011 171471.59375 240.102798 52535.46875 240.147842 5871.870117 240.169586 30840.060547 240.207474 27509.380859 244.072388 11714.879883 245.073944 10955.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016292350 PEPMASS=352.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C18H25NO6/c20-15-11-10-13(12-14(15)18(24)25)19-16(21)8-6-4-2-1-3-5-7-9-17(22)23/h10-12,20H,1-9H2,(H,19,21)(H,22,23)(H,24,25) INCHIAUX=OPRGQSUNHYQRQR-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292350 SCANS=10577 55.018871 126827.4375 55.055309 881208.625 57.034321 258255.5 57.070641 351382.125 67.055092 2550392.0 69.070686 5823000.0 69.073624 98531.921875 69.074493 170494.515625 71.049919 342544.75 71.086151 323914.5 74.968521 129552.867188 79.054863 1923905.625 80.050217 629124.3125 81.066132 184669.90625 81.070641 2837751.5 83.049927 665733.5625 83.086243 1708239.5 83.53965 253170.578125 85.101593 156676.875 91.054771 905052.25 92.050102 219286.359375 92.548119 419290.0625 92.55468 533857.0 93.07045 4094983.0 95.036758 206783.203125 95.049637 463537.25 95.080307 293444.09375 95.086067 4143217.0 97.065338 2793935.5 101.060188 149548.203125 104.049759 258523.75 105.070251 579176.3125 107.049492 345383.0625 107.08593 3576360.75 107.09317 153288.296875 108.044746 4421484.0 108.052032 288825.75 109.065079 246628.578125 109.101601 2135013.0 110.060623 991412.5 111.080673 974510.25 111.117477 925804.6875 112.430397 133770.75 117.07003 288517.15625 118.029152 160901.953125 118.065277 201835.21875 119.085808 434383.5 120.044739 417381.78125 121.101227 990037.375 122.060204 497893.9375 125.132507 185720.9375 126.055206 439225.9375 129.102127 174753.0625 130.065231 239822.40625 132.044556 1097664.625 133.065475 223324.453125 133.101273 576185.0 134.023819 585210.9375 134.060196 637850.125 135.106247 161543.296875 135.116882 8843059.0 135.127457 303857.3125 136.039337 33287030.0 136.07489 275103.5625 137.096283 488817.03125 138.054947 270635.0625 144.080505 334210.90625 145.065781 173599.84375 145.101028 754237.25 146.023636 1224338.875 146.060333 1299057.125 148.039108 852018.0625 148.075653 522185.09375 150.054932 335784.25 151.111557 185190.328125 152.034195 10386581.0 153.127319 4195151.0 154.049866 10500511.0 154.063095 173311.421875 158.060425 292426.96875 160.039322 2056154.5 160.075897 522038.09375 161.047333 263949.0 162.018585 430885.125 162.054932 2857910.5 162.091049 181064.609375 163.111984 1008265.3125 164.034256 1653084.5 166.05011 648901.4375 172.039536 540917.625 172.075882 527605.25 174.054825 1728381.375 174.09166 289696.625 176.034363 352436.25 176.070847 498326.75 178.049866 1547998.5 179.057388 236177.53125 180.028687 1296777.0 180.064972 216308.421875 181.122421 352547.5 184.074478 355852.34375 186.054749 417372.09375 186.091324 1263183.625 188.034073 1701015.625 188.070114 824624.0 188.106995 228750.765625 190.04985 3566297.0 192.065796 1468664.25 199.063248 149769.625 199.100708 159015.609375 199.132935 284830.1875 200.034042 1240535.0 200.070862 632751.6875 200.107727 382376.1875 201.115616 203818.234375 202.050003 1042348.5625 202.086227 566670.1875 204.046432 292792.71875 204.065475 5646977.0 206.080826 237970.265625 208.060074 234808.234375 210.089844 152254.109375 212.10614 217318.203125 214.049225 488184.65625 214.086441 569365.75 215.092178 144450.015625 216.065445 5365528.0 217.143417 2702877.75 218.081146 1481897.125 220.096573 174494.3125 222.075775 795019.25 224.106262 226251.171875 226.121613 219986.078125 228.065323 205311.296875 228.101562 201176.53125 228.136017 136930.625 230.080917 491236.84375 230.153458 347069.0 232.096451 1011107.125 236.090164 998083.4375 242.080383 360489.0 242.153854 336958.28125 244.169434 484407.09375 244.228119 137134.796875 246.111542 445441.4375 246.149689 188157.96875 250.106613 895042.3125 252.137665 723602.0625 254.153717 447023.625 256.09967 174598.625 256.134277 393424.71875 264.123505 372111.3125 264.157593 168750.328125 268.131195 150838.4375 270.149017 4316422.5 274.14389 201947.59375 280.133972 433687.9375 288.159119 8004436.5 297.305328 155204.421875 298.143646 25510312.0 306.169647 5839171.5 316.154114 46162328.0 334.082153 988270.125 334.098267 963493.9375 334.164612 139287808.0 334.231049 647618.3125 334.248199 1038952.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016292352 PEPMASS=369.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C18H25NO6/c20-15-11-10-13(12-14(15)18(24)25)19-16(21)8-6-4-2-1-3-5-7-9-17(22)23/h10-12,20H,1-9H2,(H,19,21)(H,22,23)(H,24,25) INCHIAUX=OPRGQSUNHYQRQR-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1975 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292352 SCANS=10578 51.573139 9422.400391 53.03912 10142.980469 55.018902 23629.980469 55.05526 72031.15625 57.034309 24842.710938 57.070709 34787.179688 60.390282 9821.160156 67.055031 268939.0625 69.070709 623262.4375 69.074532 26625.109375 71.04985 37271.390625 71.086258 23098.269531 75.627289 10422.44043 79.036987 12002.740234 79.050667 15463.660156 79.054817 235463.09375 80.050262 62856.449219 81.033989 16819.429688 81.066078 21996.789062 81.070541 286843.40625 83.049767 61079.761719 83.086243 205334.1875 83.111443 10572.860352 83.539368 41847.898438 85.065392 25013.410156 85.101936 19336.470703 89.413231 12622.05957 91.054802 93646.210938 92.050003 11970.75 92.547279 11337.330078 92.552803 42377.351562 93.070473 438745.9375 93.075493 9816.830078 95.036842 13702.860352 95.049606 30865.380859 95.086113 462239.90625 95.092216 24170.919922 97.059158 16184.209961 97.065323 280736.78125 97.10183 12522.769531 100.840759 10442.290039 101.059799 12831.650391 104.049988 11543.120117 105.070343 52312.171875 106.065353 12077.660156 107.049522 22397.460938 107.085892 410509.90625 108.044823 394036.5625 109.065536 18491.679688 109.101608 213354.1875 110.060402 123835.296875 111.080879 150810.359375 111.117264 128463.007812 117.070824 25181.630859 118.065353 22999.25 119.085953 57007.339844 120.044487 29202.419922 121.028618 16021.959961 121.064751 16317.610352 121.101479 117107.007812 122.060204 44482.140625 126.054787 34801.03125 129.127441 11736.269531 130.065201 26759.769531 132.044479 89036.5 133.101334 75881.4375 134.023727 28644.289062 134.060074 68748.59375 135.080948 20194.289062 135.116867 1045716.8125 136.011459 17428.650391 136.039337 4022700.75 136.075302 31348.519531 137.096069 74509.0 137.13208 14894.400391 138.054932 33923.628906 143.085632 14529.480469 144.080338 22437.210938 145.100891 81783.34375 146.023682 112231.210938 146.06015 147531.859375 147.068024 12155.919922 148.039169 69177.546875 148.075836 59874.0 150.054367 25257.220703 151.111847 24781.609375 152.034225 1178261.125 153.108475 13070.759766 153.114685 15581.959961 153.127319 531226.9375 154.04985 1358178.5 158.059967 44798.75 159.067322 19092.630859 160.0392 188495.578125 160.075668 47922.019531 162.0186 44474.480469 162.054749 296346.09375 162.091522 27405.449219 163.111877 99778.046875 164.034195 188458.390625 166.049896 94847.203125 171.138138 18526.339844 172.03952 41780.78125 172.075241 50597.511719 174.032532 13863.259766 174.054794 175018.03125 174.09079 39301.710938 175.039505 18625.150391 176.034317 48017.699219 176.070221 50448.609375 178.049759 158498.4375 179.056839 18566.609375 180.02916 156018.875 180.065628 26563.210938 181.122757 52513.050781 184.075485 26063.140625 185.083313 15845.129883 186.055252 49013.898438 186.091248 138831.375 187.098251 13426.700195 188.03418 219231.78125 188.069977 64499.691406 188.106888 42406.738281 190.049988 423635.625 190.085373 19113.199219 192.065536 184575.125 198.056 13130.849609 198.092453 18204.689453 199.099152 31506.849609 199.132507 51257.261719 200.033936 166915.234375 200.070663 45779.570312 200.107117 24634.710938 202.049896 110089.40625 202.086105 55612.429688 203.057571 16490.519531 204.065506 601411.375 206.080933 22928.080078 208.060364 22977.410156 210.090652 18330.189453 212.106049 22170.990234 214.049973 51180.710938 214.085403 54473.488281 214.121292 17027.439453 214.158401 12339.269531 216.065598 588482.6875 217.143387 631453.0 217.164841 18482.480469 218.081375 151592.515625 220.097153 19878.849609 222.075821 109950.570312 224.107208 23289.509766 226.12149 17606.619141 226.158173 19336.119141 228.065643 34841.578125 228.102203 25535.189453 228.138351 14657.169922 230.080521 56226.828125 230.153748 34750.449219 232.096436 96899.34375 236.090942 95403.15625 238.086639 12739.269531 242.08168 39151.371094 242.154083 65820.546875 244.09819 21072.289062 244.169662 46781.800781 246.111969 32065.050781 246.150269 13007.139648 250.106567 107534.023438 252.13797 57849.179688 254.154114 40810.378906 256.097473 29438.480469 256.13324 42131.789062 257.104156 16125.139648 264.123138 43125.710938 264.158844 23723.619141 270.11969 11980.509766 270.148926 363661.5 274.141815 24224.089844 280.133057 40306.628906 288.126068 21111.289062 288.15921 870830.25 298.143585 2484376.25 306.169708 831823.5625 316.154175 5404105.5 333.365112 11902.530273 333.987518 18339.570312 334.05661 47843.121094 334.080841 139623.28125 334.097656 100390.796875 334.164612 21649132.0 334.230072 121644.0625 334.24765 161586.84375 334.271423 56815.75 334.319031 22517.089844 352.17511 91120.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016292354 PEPMASS=254.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Succinic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCC(=O)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C11H11NO6/c13-8-2-1-6(5-7(8)11(17)18)12-9(14)3-4-10(15)16/h1-2,5,13H,3-4H2,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=MKNAPJWOCLKONF-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292354 SCANS=10579 50.754131 34812.960938 53.039631 41192.25 54.51038 117201.1875 55.01873 743628.875 55.021061 66181.953125 58.09597 34293.699219 59.012989 103200.453125 59.81284 40587.300781 67.581284 35904.089844 73.029167 716876.8125 79.054672 79769.703125 80.05014 1050724.5 91.049393 44779.871094 91.054771 144820.6875 92.050079 217825.5625 92.55027 287577.21875 95.037079 64785.351562 96.045059 118649.132812 99.825493 41898.648438 100.304176 49386.980469 101.023804 4304892.0 101.030724 115030.546875 101.77977 45141.191406 104.049683 84933.0 106.029198 98668.328125 106.059387 41582.199219 106.065483 1963133.375 108.0448 3694780.25 108.055634 62819.660156 109.028816 100141.742188 110.052681 71269.171875 110.060387 1739317.75 111.044052 51245.621094 116.050117 75855.046875 118.065437 123912.617188 119.034203 128516.34375 119.049179 184947.765625 120.044411 474328.40625 122.060127 267982.09375 123.007858 69775.296875 126.054733 160592.0 132.044571 1110602.375 134.023499 326923.75 134.060135 2095571.25 136.039337 14645987.0 136.075623 140583.09375 137.023575 57472.820312 144.044373 94450.929688 146.060028 386968.0625 148.039322 2091922.0 148.051422 51036.808594 150.054688 103279.671875 152.034256 4698033.5 154.024048 70244.796875 154.04985 14049870.0 154.55481 43054.960938 162.019196 237239.765625 162.054916 6356472.0 164.070618 1086730.5 166.050095 499035.9375 170.921921 46594.769531 172.039078 400122.59375 174.054565 351890.5 176.034256 774689.4375 180.028305 224348.578125 180.065872 54074.691406 190.049881 8264566.0 192.065475 5024741.0 202.061234 447415.25 208.041168 63490.898438 208.060471 1110030.875 217.962509 73099.382812 218.000275 389229.6875 218.010941 154996.84375 218.044724 52588300.0 218.088242 386776.53125 218.101151 120888.90625 236.055206 42045356.0 236.104614 259667.25 254.065765 536681.125 END IONS BEGIN IONS TITLE=CCMSLIB00016292356 PEPMASS=473.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(25-21(29)7-5-3-1-2-4-6-8-22(30)31)13-17(19)23(32)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,32)(H,30,31)(H,33,34) INCHIAUX=MJHFGUVMLRJPPW-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292356 SCANS=10580 50.575569 8238.780273 55.055111 5109.640137 64.03241 1821.689941 65.355591 1852.25 67.055054 10600.919922 69.070717 14756.450195 69.405746 1745.01001 69.676407 2125.050049 70.478119 1843.949951 79.054741 8042.399902 80.05027 8357.55957 81.070572 19811.380859 83.049744 2241.409912 91.054848 2688.639893 92.547913 4979.799805 92.554176 12363.740234 93.070267 17370.390625 94.065903 2045.550049 95.036987 5618.759766 95.085838 15809.330078 96.608543 2546.679932 97.065132 2612.939941 97.101761 3404.75 106.065804 1866.329956 107.08577 6433.089844 108.044769 48995.140625 110.060364 24904.75 111.116676 3575.179932 119.08638 2172.26001 121.101318 18364.150391 122.06012 8375.769531 126.055252 14916.269531 129.10228 8785.419922 130.169006 2399.679932 131.085068 2863.409912 132.044861 3327.5 134.060272 6150.819824 136.039337 550918.75 137.095734 2644.040039 138.055496 2465.689941 139.111725 6666.669922 146.023621 3708.629883 146.060028 6436.419922 148.039261 4870.830078 148.075409 4194.120117 149.095901 3276.530029 152.034225 28260.109375 154.049911 26506.570312 160.039474 7965.459961 162.018417 7777.580078 162.054962 20718.859375 164.034058 13052.30957 166.049667 3767.340088 172.039566 3096.709961 172.075607 3107.02002 174.054504 5763.100098 176.034561 3057.73999 176.071259 3342.219971 178.04953 22773.609375 180.028976 3058.76001 186.090607 4311.859863 188.034225 8091.060059 188.071579 2353.550049 188.106705 2419.280029 190.031906 2497.540039 190.049835 115978.351562 192.065598 4996.390137 199.099533 3349.310059 200.071411 3835.530029 202.050064 3371.860107 202.086807 2997.75 204.065735 11757.919922 216.029373 6964.879883 216.065964 5276.240234 218.079285 2241.27002 228.138306 5129.910156 230.154083 4993.419922 238.122604 5285.589844 240.137802 2918.76001 253.060364 12811.620117 256.133209 26793.189453 258.111542 2270.72998 258.149414 2669.439941 260.127167 2449.360107 266.118652 5570.180176 271.071014 33621.460938 273.08606 2519.689941 274.143677 67917.226562 284.128021 98216.476562 289.056824 1631.310059 289.081604 71230.84375 292.154053 26537.199219 294.027252 2353.159912 302.138519 193259.6875 307.07193 4613.339844 320.149078 364145.625 325.082031 36258.539062 364.882202 2165.439941 391.165833 7674.669922 401.150848 4853.669922 402.344269 2684.139893 409.174835 11265.589844 419.159882 109801.226562 437.170471 332126.125 455.181091 136576.171875 455.231445 1921.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016292358 PEPMASS=473.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(25-21(29)7-5-3-1-2-4-6-8-22(30)31)13-17(19)23(32)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,32)(H,30,31)(H,33,34) INCHIAUX=MJHFGUVMLRJPPW-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292358 SCANS=10581 50.341961 24671.5 50.573391 30256.419922 50.575481 68980.273438 52.15583 24545.289062 55.055111 143923.546875 55.057419 26975.160156 57.070751 26592.929688 62.4939 31708.720703 67.055038 254509.640625 69.0672 35995.890625 69.070717 471886.28125 71.086456 42669.699219 72.163109 26117.630859 79.054977 388852.5 80.035843 50858.628906 80.050079 148171.640625 81.070587 876678.6875 81.075363 46479.511719 83.049744 79097.78125 84.081337 34253.488281 86.097183 62154.96875 91.054787 125797.101562 92.549957 312570.8125 92.55616 50970.070312 93.070457 585751.25 93.23304 28995.460938 95.037102 85293.570312 95.086052 374014.1875 97.065376 206865.03125 97.101768 217323.0 105.070236 46234.449219 106.065392 45654.289062 107.049553 123004.09375 107.086082 149889.875 108.044823 1004540.5625 108.052063 70007.140625 109.101662 67959.851562 110.060791 153123.21875 111.117012 77184.539062 119.085693 54311.980469 121.101418 744440.3125 122.060493 47413.011719 123.11705 104464.789062 126.055038 199816.90625 129.102386 1334062.0 129.112137 58377.710938 130.064987 48511.441406 130.10614 313875.78125 131.085846 77984.757812 132.0448 176010.796875 134.060287 128025.882812 136.039337 8612874.0 136.060699 45428.621094 136.074432 37199.5 137.095825 35569.339844 138.054321 50431.941406 139.111893 264828.90625 146.023743 188208.234375 146.060028 277781.40625 147.043671 51285.75 147.080566 46356.519531 148.039276 181099.359375 148.075806 85084.789062 149.096237 166278.078125 150.054855 49158.171875 152.03421 1274668.0 152.046738 61433.511719 154.037079 56974.628906 154.049866 1632876.625 158.060226 94795.492188 159.067795 40697.550781 160.039291 390233.25 160.075745 101014.953125 161.06015 53294.039062 162.018433 112933.523438 162.054977 548835.0 164.034058 292122.28125 166.050369 154266.515625 172.038666 87367.0 172.075211 100630.84375 173.084 39804.25 174.054825 308042.46875 174.091034 75801.828125 175.039017 57427.390625 176.034119 107374.953125 176.070511 78510.476562 178.049561 263158.03125 180.02916 236793.984375 180.066055 32295.400391 185.083984 39146.449219 186.055252 106693.6875 186.091522 98437.03125 188.034119 173635.9375 188.070587 81021.84375 188.107224 56540.160156 190.049744 752381.625 192.065323 203243.71875 198.055099 38751.328125 198.091782 37810.300781 199.098511 91315.820312 200.034058 124105.34375 200.070786 92676.039062 200.107254 61227.078125 200.14299 66323.28125 202.050201 143782.421875 202.086197 72551.15625 204.065765 373158.15625 208.061676 37327.800781 212.107162 53873.691406 214.08609 69433.640625 216.066132 198012.828125 216.138611 61975.738281 218.080795 140154.5 222.075531 106308.507812 228.064514 63751.359375 228.101257 52318.539062 228.138306 113769.992188 230.116867 46685.351562 230.153229 206272.546875 236.091675 78635.476562 238.121872 120511.25 240.150177 40142.230469 242.079849 39362.21875 242.116547 70330.796875 246.729706 35244.160156 250.107162 51608.539062 253.059952 69846.09375 256.132965 1451680.125 266.117645 77100.773438 271.07135 278960.34375 274.113007 69585.148438 274.143585 1941135.375 284.12796 3683508.0 289.082031 264623.21875 292.154144 975482.5 299.631012 39063.96875 302.138458 6080624.0 309.261688 154606.875 320.072113 151109.296875 320.149048 22023814.0 325.080536 94509.992188 327.271912 51011.410156 339.271637 96129.703125 357.281525 51621.378906 401.147797 125232.460938 402.341522 123125.421875 419.159851 728205.375 437.170502 2305112.0 455.181183 1175791.25 473.191986 103961.773438 473.375793 124752.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016292360 PEPMASS=495.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(25-21(29)7-5-3-1-2-4-6-8-22(30)31)13-17(19)23(32)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,32)(H,30,31)(H,33,34) INCHIAUX=MJHFGUVMLRJPPW-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292360 SCANS=10582 53.017731 75386.242188 55.018909 75758.25 79.577728 3018.550049 92.550171 26172.199219 107.20533 3375.830078 119.288406 4090.600098 136.039017 6400.200195 342.131439 17839.839844 360.142456 10838.179688 415.162415 11997.040039 433.173187 144280.515625 451.182892 11566.05957 459.153931 52562.640625 477.163086 1307424.875 484.018311 4526.430176 495.173553 1321451.25 495.322845 11269.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016292362 PEPMASS=495.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(25-21(29)7-5-3-1-2-4-6-8-22(30)31)13-17(19)23(32)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,32)(H,30,31)(H,33,34) INCHIAUX=MJHFGUVMLRJPPW-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292362 SCANS=10583 52.943409 1497.400024 53.017811 16827.939453 55.018959 31880.419922 62.978329 1744.420044 79.402969 1660.109985 82.546547 1619.599976 83.465218 1773.969971 83.691437 1797.560059 92.551987 14786.150391 97.764053 1852.140015 98.072731 1812.98999 111.265839 1925.900024 123.790771 1977.290039 129.102173 2380.110107 176.031235 7490.819824 240.746964 2238.97998 267.166168 2031.140015 324.119751 7732.799805 342.130951 191425.90625 360.142303 7018.100098 433.171997 5501.830078 451.184204 11824.669922 452.91507 2132.850098 459.15332 9886.05957 477.162903 303542.21875 495.173279 553499.4375 495.322693 4755.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016292365 PEPMASS=490.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(25-21(29)7-5-3-1-2-4-6-8-22(30)31)13-17(19)23(32)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,32)(H,30,31)(H,33,34) INCHIAUX=MJHFGUVMLRJPPW-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292365 SCANS=10584 50.575562 44137.621094 53.039398 4565.149902 55.055031 14295.469727 56.69418 3742.77002 67.055107 31033.830078 69.070747 43590.710938 79.054977 35537.199219 80.050102 34203.398438 81.070503 67002.132812 81.253319 3794.449951 83.049347 7130.459961 85.065849 4072.73999 91.05468 10747.80957 92.552147 28843.310547 93.070419 63876.679688 94.065804 4258.359863 95.037163 28552.179688 95.049263 6514.439941 95.085983 65905.9375 97.065132 13727.030273 97.101463 16763.689453 99.479057 4811.299805 105.070107 6903.709961 107.049294 10502.950195 107.085907 23530.279297 108.044731 190636.203125 109.065247 5017.319824 109.101646 9422.959961 109.371223 4837.129883 110.060417 101343.148438 111.117279 8323.519531 119.061813 4823.209961 119.086113 10647.080078 121.101471 62212.011719 122.060143 31708.390625 123.080658 4835.370117 123.116699 10341.780273 126.055161 46799.550781 127.277657 4249.970215 128.37149 4358.410156 131.085724 5576.299805 132.044174 8148.060059 134.06015 18249.160156 136.017502 16029.929688 136.039307 2242850.75 136.060638 16545.109375 137.096497 8734.660156 138.05513 5783.129883 139.112061 26534.970703 146.023926 13609.730469 146.060135 24253.769531 146.885818 5037.52002 147.043488 6123.689941 147.080902 4241.77002 148.039001 19444.199219 148.07547 22273.599609 149.096024 16314.459961 150.055267 6381.299805 152.034012 72812.34375 154.049896 63378.339844 158.060242 6724.089844 160.040192 21057.130859 160.075592 14237.759766 162.018616 24192.060547 162.05484 68060.078125 164.034164 35208.269531 166.049377 9423.169922 172.039307 7043.529785 172.075928 10935.639648 173.082977 5360.97998 174.055084 29740.220703 174.090546 11642.830078 176.070801 12935.919922 178.049667 118722.8125 180.028778 12504.629883 186.054138 9072.240234 186.090958 13010.089844 188.033951 29587.740234 188.070419 10237.879883 188.107071 6374.689941 190.049835 457653.1875 190.085953 8285.129883 192.06575 21467.330078 196.075256 6206.959961 199.099335 11757.080078 200.033813 14851.919922 200.070755 10368.370117 200.107452 5616.359863 202.085846 8550.419922 203.128006 9045.879883 204.02919 6524.25 204.065521 39885.019531 210.089355 5196.02002 212.106491 6802.580078 214.086777 15458.530273 214.121597 12585.200195 216.029312 32222.699219 216.065704 14967.889648 218.08107 17698.099609 222.075684 8660.709961 224.107254 4832.459961 225.06604 6823.100098 226.052124 4274.029785 228.067123 4747.310059 228.101883 5723.259766 228.137283 25033.009766 230.153534 17908.900391 232.097565 5369.839844 232.132828 5820.470215 232.646042 4303.310059 238.086914 5253.97998 238.122803 18315.160156 240.139709 12950.719727 246.149445 6441.359863 252.980103 4279.279785 253.060318 40203.109375 254.117722 8461.959961 256.132904 118343.632812 258.148499 13167.870117 260.128754 4997.069824 266.117279 21297.519531 271.070984 162186.421875 272.12854 5299.930176 273.087555 14011.860352 274.143402 216304.140625 276.158539 12331.580078 284.12793 328126.71875 289.081635 337893.90625 292.153412 46915.980469 295.070007 7894.759766 300.12207 8459.900391 302.138428 698977.3125 307.070587 11499.339844 313.082428 13088.280273 315.059784 4716.529785 320.07132 6040.319824 320.148956 1012334.875 325.050781 3520.959961 325.081665 183032.640625 325.120056 10579.889648 373.152252 5743.97998 377.147949 9454.0 380.738007 5051.359863 391.165588 31632.580078 395.159882 5919.359863 401.148529 18341.439453 409.175812 45726.328125 411.354065 4918.589844 419.15976 438925.96875 419.217987 10626.919922 437.170441 2188923.5 437.293945 15620.120117 445.234161 25942.160156 455.180969 854584.375 490.291046 53283.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016292367 PEPMASS=490.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(25-21(29)7-5-3-1-2-4-6-8-22(30)31)13-17(19)23(32)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,32)(H,30,31)(H,33,34) INCHIAUX=MJHFGUVMLRJPPW-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292367 SCANS=10585 50.108719 1643.130005 50.5756 7825.970215 50.59864 1776.619995 51.93182 1953.540039 52.57674 3130.22998 54.265499 2029.630005 54.476551 4367.209961 55.01881 2899.76001 55.055119 6698.620117 57.07069 3295.590088 67.055031 27164.400391 69.067772 3061.030029 69.07074 31802.839844 69.320267 1954.930054 78.787407 2252.810059 79.054878 24926.580078 80.035896 3998.350098 80.050102 13940.929688 81.070518 73569.40625 81.074257 1425.76001 81.075348 2223.219971 83.050034 4679.890137 83.086067 4827.720215 85.834351 2579.840088 91.054764 9405.009766 91.060043 2495.590088 92.549751 4308.189941 92.554688 3262.780029 93.070488 44776.519531 95.037003 8569.120117 95.085999 31901.720703 96.045998 2377.939941 97.065277 14910.419922 97.101784 20813.439453 105.070297 4969.709961 107.0495 8999.780273 107.08593 11932.889648 108.04467 54449.738281 109.101669 6135.5 110.060364 11543.769531 111.117126 5476.709961 119.085907 6780.200195 121.094353 1929.589966 121.101379 65671.601562 121.110229 3165.72998 122.060547 4174.310059 123.080368 5374.430176 123.116638 11352.219727 125.060318 2419.889893 126.055183 13520.459961 129.10231 3127.409912 130.481491 2490.060059 131.085587 9754.160156 132.044464 9678.730469 134.023956 2872.219971 134.060013 10482.259766 136.039307 695556.0625 137.096695 3304.47998 139.111832 25413.289062 144.081131 2766.949951 146.023743 8154.410156 146.060089 19519.769531 147.079971 3456.209961 148.039337 10497.719727 148.075546 10723.330078 149.095932 12158.839844 150.054535 2682.449951 152.034225 102691.359375 154.03717 5237.919922 154.04985 151921.578125 158.060211 6731.970215 159.067261 2793.949951 160.039215 19621.730469 160.075577 5166.77002 162.006485 2718.02002 162.01886 12203.480469 162.054916 45836.421875 163.148041 3508.090088 164.033997 25716.859375 166.050308 11155.490234 167.106094 3640.949951 172.03949 3961.139893 172.075821 8336.69043 173.083221 2853.350098 174.054413 18521.789062 174.091354 5222.819824 175.039398 3829.860107 176.034332 9220.19043 176.070801 5922.640137 178.04985 18832.859375 180.028809 13027.69043 180.064819 3324.810059 184.075378 2900.919922 186.055344 7943.029785 186.091232 6816.580078 188.034332 20625.480469 188.049744 3482.879883 188.071411 4742.279785 188.107162 4256.069824 190.049698 59342.710938 191.045685 3196.159912 192.06514 16749.550781 197.482681 2688.840088 197.764832 2304.129883 198.090271 3100.959961 199.099106 7055.529785 200.034119 7858.649902 200.070099 7732.890137 200.10675 6111.810059 202.05014 9729.990234 202.086777 3972.399902 204.065323 24552.199219 206.081573 3336.050049 208.061386 3462.27002 210.091644 2922.560059 212.106903 3292.419922 214.050003 3795.409912 214.086853 4681.970215 214.12294 4814.290039 216.065369 22338.029297 216.137939 5469.100098 218.080734 11688.889648 219.075592 3366.290039 220.098694 3198.76001 222.074966 11843.509766 228.137589 16403.740234 230.116791 4156.5 230.153931 12330.830078 236.091461 7815.609863 238.123291 6668.399902 240.1483 3131.320068 242.11676 3079.550049 250.106995 3474.709961 253.059631 3766.330078 256.105469 3733.459961 256.132874 78101.679688 260.127197 4330.419922 261.086182 2820.120117 266.117126 5877.200195 271.07135 20314.810547 274.112915 4825.779785 274.143524 148112.15625 284.127899 264425.96875 289.082153 18064.099609 292.154205 98515.59375 292.187012 4145.339844 302.138428 499475.8125 320.071014 15333.959961 320.149017 2199658.25 320.209473 7765.52002 320.227753 14266.700195 325.081757 12893.120117 338.159454 6868.25 359.196289 3055.449951 387.190216 4482.839844 401.148926 5488.580078 419.160004 48955.460938 427.224304 4847.399902 437.170593 259119.984375 445.232513 52017.941406 455.181183 169995.515625 455.230042 2530.600098 473.191345 56995.738281 490.291046 84041.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016292369 PEPMASS=487.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C25H30N2O8/c28-20-12-10-16(26-22(30)8-6-4-2-1-3-5-7-9-23(31)32)14-18(20)24(33)27-17-11-13-21(29)19(15-17)25(34)35/h10-15,28-29H,1-9H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35) INCHIAUX=BTFMIWKEAGDNMI-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292369 SCANS=10586 50.129688 36968.21875 50.13176 115607.203125 52.130379 29406.689453 52.13266 87632.851562 53.012539 29331.119141 53.806931 28919.720703 55.05513 130593.078125 56.59613 29645.019531 56.819839 29251.369141 57.070751 37212.53125 65.157516 35971.980469 66.5336 35733.980469 67.055054 438800.46875 69.067192 70110.421875 69.070686 858342.75 71.049782 41562.601562 71.086327 47613.601562 72.143356 35428.121094 77.265587 30726.789062 79.054817 376667.46875 80.050102 286943.96875 81.070572 455206.75 83.086212 235385.59375 83.539627 77327.046875 85.101921 42056.570312 91.05481 192737.828125 92.549026 110382.273438 92.555199 81546.640625 93.070374 674583.0625 95.037048 129211.742188 95.049637 64114.960938 95.086067 784225.5 97.065231 238999.859375 101.752472 34735.789062 105.070389 66636.929688 107.049629 143198.390625 107.085907 454664.53125 108.044701 1120610.75 109.101631 310716.21875 110.060219 223805.46875 111.080551 107548.578125 111.117249 102935.242188 117.070122 49992.039062 118.065338 47577.019531 119.086021 92613.226562 121.029266 45787.378906 121.101372 150017.609375 122.060089 183477.9375 126.055252 255114.3125 130.064346 66177.59375 132.044006 248983.140625 133.101013 128193.789062 134.060516 203297.09375 135.116898 768848.5 136.039307 11463812.0 136.074936 83258.15625 137.095993 140505.046875 138.05481 68391.476562 144.045166 43683.289062 144.080582 67225.023438 145.101074 111334.648438 146.023727 310029.40625 146.060135 386430.5 147.043976 46807.289062 148.039154 173486.390625 148.075333 151668.21875 150.054703 68570.117188 152.024826 26708.230469 152.034149 1649037.5 152.046463 51822.421875 153.127457 281269.78125 154.036957 64513.988281 154.04982 2182478.0 158.060303 94231.65625 159.067001 56962.859375 160.039215 569893.1875 160.075287 188008.796875 161.095734 61885.089844 162.01886 62330.089844 162.054825 801926.5 162.091187 61178.660156 163.111313 86767.523438 164.034225 414509.6875 166.05011 185902.3125 170.06076 44554.109375 172.039474 100154.492188 172.075867 167057.03125 174.054825 479876.53125 174.09137 117725.6875 175.039322 55330.550781 176.033875 106554.507812 176.070572 124650.296875 178.049713 494903.4375 179.056747 73836.203125 180.02916 257832.859375 180.065598 71309.992188 184.075928 99470.6875 185.257462 41700.039062 186.055573 101406.296875 186.091431 297810.625 188.034164 503073.59375 188.070602 146873.328125 188.107208 117877.953125 190.049881 1295139.875 192.065628 473373.09375 200.034332 421947.40625 200.070786 159837.109375 200.106537 111107.210938 202.049683 224261.078125 202.086288 190298.4375 203.058197 44113.210938 204.065399 1204869.125 206.505539 41443.160156 212.107117 71084.59375 213.113541 45900.429688 214.050079 115240.789062 214.085999 171158.6875 214.122711 42968.050781 216.065399 1404934.875 218.080688 180481.03125 222.075684 91650.21875 224.142136 51504.75 226.122131 67549.8125 228.065414 98754.203125 228.102173 66981.523438 230.080536 130101.226562 230.153778 65111.089844 232.096893 193561.171875 233.10379 42295.578125 236.091049 129659.882812 242.080399 61046.03125 242.153641 114397.1875 244.096695 55328.039062 244.169113 85422.273438 250.107391 65433.410156 252.138351 163578.1875 253.061401 120261.34375 254.153687 148109.359375 256.097473 42614.769531 256.133057 105620.726562 270.148651 995780.75 271.071228 281759.84375 274.142853 69462.34375 280.133667 117039.59375 288.126831 60045.890625 288.15918 1652411.125 289.081665 290877.15625 296.12738 49137.46875 298.143555 6471908.0 306.169739 1060590.125 306.204834 43574.550781 316.154053 10737628.0 325.080536 79788.476562 334.081909 210554.9375 334.164551 30373744.0 334.231018 136393.0625 334.247925 220042.34375 405.180481 100524.101562 415.164856 180595.78125 433.12738 37158.058594 433.175354 958329.5625 451.121338 62008.878906 451.186066 2355253.75 451.250488 87428.476562 469.196564 1838532.375 469.264282 61753.140625 487.199158 74953.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016292371 PEPMASS=487.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C25H30N2O8/c28-20-12-10-16(26-22(30)8-6-4-2-1-3-5-7-9-23(31)32)14-18(20)24(33)27-17-11-13-21(29)19(15-17)25(34)35/h10-15,28-29H,1-9H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35) INCHIAUX=BTFMIWKEAGDNMI-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292371 SCANS=10587 50.129261 15595.820312 50.131721 67947.789062 51.777431 6345.27002 52.132912 49031.460938 55.01873 7764.720215 55.055038 17597.759766 55.319679 5081.830078 59.51683 5616.709961 67.055122 41975.300781 67.273071 6137.77002 69.070709 51878.761719 79.054817 36308.859375 80.050011 43625.808594 81.070602 39605.609375 83.049782 8069.620117 83.08622 15905.589844 90.376213 6003.040039 91.054764 19794.300781 92.55278 34670.578125 93.07058 53238.609375 95.03698 35838.921875 95.04969 9132.919922 95.086113 63636.140625 96.696419 7013.810059 97.065483 19328.210938 102.350067 8206.209961 105.070107 12109.379883 107.085693 40691.699219 107.885384 5904.049805 108.044823 230344.9375 109.101723 43949.929688 110.060471 102502.578125 111.080879 7745.450195 111.117332 9263.320312 121.101418 25099.25 122.060402 37358.070312 126.055107 55930.761719 130.065704 8597.980469 132.044449 10775.660156 133.101044 19867.359375 134.059723 16538.640625 135.116882 70749.0625 136.039368 2411944.0 136.060715 17875.210938 136.074051 10529.540039 138.054718 12733.519531 146.023712 16408.839844 146.059616 32679.400391 148.039337 18634.789062 148.075592 18497.730469 150.054794 11377.480469 152.034241 88626.617188 153.127441 22878.669922 154.049866 83670.96875 159.067566 10016.370117 160.039383 38848.03125 160.075867 22659.570312 162.018707 19936.800781 162.054733 101730.148438 162.091522 10534.370117 163.111572 8153.149902 164.03447 47957.769531 166.050522 9257.570312 172.039307 19479.289062 172.07579 16215.679688 174.054932 55230.871094 174.091339 14335.80957 176.07048 16248.009766 178.049652 134164.390625 180.029266 15029.669922 180.065033 8963.320312 184.075577 9681.540039 186.090851 17924.429688 188.034027 45807.53125 188.070618 22745.130859 188.10733 9400.94043 190.032303 16317.620117 190.037292 11769.080078 190.049881 538547.1875 190.06752 15359.360352 190.085648 8177.339844 192.065887 33282.128906 196.075333 8575.070312 198.055161 7768.950195 200.034317 23805.039062 200.070633 20716.240234 202.04982 14355.339844 202.086365 25505.869141 204.031754 7919.399902 204.065445 71815.226562 214.085892 33128.449219 214.121552 9218.19043 216.030441 46726.988281 216.065155 86608.1875 218.081818 21907.949219 220.096802 6895.899902 225.065552 10998.360352 232.095627 9815.299805 242.081436 8199.889648 242.153854 11620.139648 252.138168 14392.200195 253.060699 60839.320312 254.154526 18150.019531 268.133606 9818.070312 270.1492 74165.226562 271.071075 158631.703125 272.163879 12883.889648 273.087585 14637.759766 280.133606 16746.529297 288.15921 170006.6875 289.057129 5484.910156 289.081726 314429.34375 290.175659 13252.040039 295.072144 17610.759766 296.128571 10734.849609 298.143646 544929.5 306.111328 7773.0 306.168976 49815.570312 307.071075 24594.660156 314.139191 11635.110352 316.154205 985770.25 325.081421 99136.40625 334.164642 1115378.75 405.180298 51210.570312 415.164978 30030.779297 423.192291 52053.019531 433.175751 576396.375 451.186249 1365903.0 469.196899 944886.125 482.388794 7824.879883 505.155457 8525.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016292373 PEPMASS=509.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C25H30N2O8/c28-20-12-10-16(26-22(30)8-6-4-2-1-3-5-7-9-23(31)32)14-18(20)24(33)27-17-11-13-21(29)19(15-17)25(34)35/h10-15,28-29H,1-9H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35) INCHIAUX=BTFMIWKEAGDNMI-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292373 SCANS=10588 54.575279 29355.900391 56.57645 28965.619141 60.24231 1703.060059 62.502522 1848.709961 63.23098 1473.27002 78.201637 1827.890015 79.454201 1787.349976 83.533417 1734.390015 87.803902 1672.280029 92.552406 22217.099609 115.95874 1950.859985 122.793053 2108.77002 136.439041 2181.699951 137.859131 1846.140015 186.09169 2291.139893 237.09903 2056.639893 245.379639 1753.030029 257.204773 2031.329956 356.145386 9405.509766 374.15564 3784.590088 429.17746 3299.409912 447.188599 58700.269531 449.835999 2360.790039 465.198151 3610.709961 473.168732 28616.410156 491.17868 559651.0 509.18927 545280.125 END IONS BEGIN IONS TITLE=CCMSLIB00016292375 PEPMASS=509.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C25H30N2O8/c28-20-12-10-16(26-22(30)8-6-4-2-1-3-5-7-9-23(31)32)14-18(20)24(33)27-17-11-13-21(29)19(15-17)25(34)35/h10-15,28-29H,1-9H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35) INCHIAUX=BTFMIWKEAGDNMI-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292375 SCANS=10589 54.575329 12485.639648 56.576511 23605.300781 57.5009 1969.069946 60.386108 1676.709961 67.492638 1763.48999 86.096962 2814.870117 91.870934 1714.26001 92.548912 5679.669922 92.554947 3229.969971 129.102066 4731.72998 130.565948 1912.680054 132.7668 1951.790039 136.039597 14173.830078 138.861328 1853.969971 176.031693 4596.97998 177.466721 2051.149902 244.485626 1986.25 257.685486 4417.549805 302.742889 7107.169922 303.244843 2476.669922 312.154968 4125.910156 322.876129 2423.02002 329.159546 2448.23999 336.251221 2233.080078 338.137024 6873.089844 356.081421 2644.370117 356.146637 140865.3125 374.156372 5992.180176 447.190369 5467.939941 465.200928 10916.990234 473.169983 8949.389648 491.178741 243087.09375 509.189636 442803.0625 509.344788 11435.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016292377 PEPMASS=504.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C25H30N2O8/c28-20-12-10-16(26-22(30)8-6-4-2-1-3-5-7-9-23(31)32)14-18(20)24(33)27-17-11-13-21(29)19(15-17)25(34)35/h10-15,28-29H,1-9H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35) INCHIAUX=BTFMIWKEAGDNMI-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292377 SCANS=10590 50.129189 9685.200195 50.131691 86428.21875 52.130211 9082.959961 52.132889 77585.929688 55.018761 3681.639893 55.055012 12321.419922 65.039413 5264.410156 67.055054 47753.148438 67.237083 3539.189941 69.070702 64315.621094 69.183739 3276.659912 79.054832 28242.650391 80.050232 43090.609375 81.070557 36017.730469 83.049683 8975.55957 83.08606 14110.290039 84.738792 4334.310059 85.065269 4342.410156 89.367729 3654.98999 91.054718 15273.929688 92.050583 4274.799805 92.553398 6863.850098 93.07048 54948.671875 94.065811 4933.77002 95.036957 23988.839844 95.086014 48130.640625 97.065163 18519.859375 105.070396 11334.69043 106.195587 4369.200195 107.085854 41973.519531 108.044823 198098.875 109.065247 4765.939941 109.101631 40914.328125 110.060493 105474.023438 111.080727 10068.419922 119.085602 8959.490234 121.101646 21032.070312 122.060249 43249.601562 126.054947 50903.230469 131.085785 6104.470215 132.044174 11622.419922 133.101013 16943.419922 134.060333 26376.550781 135.116882 62154.269531 136.039352 2431859.5 136.060715 19418.189453 136.074585 8552.049805 137.096573 7102.410156 138.055069 8034.779785 144.044449 5964.790039 145.064346 4465.310059 145.101517 8504.009766 146.023788 14771.830078 146.059937 37031.679688 147.044205 5192.259766 148.039185 19938.640625 148.075546 19269.439453 150.054321 10628.070312 151.111511 7052.290039 152.03421 77264.0 153.041962 4783.390137 153.127274 21615.550781 154.049774 69708.640625 158.060181 5333.600098 159.068542 5100.75 160.039352 22144.349609 160.075363 10304.269531 161.096252 4844.830078 162.018921 18020.710938 162.054932 97925.789062 162.09079 9758.0 163.112244 7809.450195 164.034149 46534.828125 166.04982 19055.650391 170.059677 7385.140137 172.039246 16366.709961 172.076004 13572.179688 174.054886 37308.429688 174.090607 10619.660156 176.035645 5340.990234 176.070557 9587.25 178.049866 116737.421875 179.057907 4870.350098 180.029297 9172.44043 184.001419 4912.709961 184.075195 9223.169922 186.055237 9162.75 186.091446 18185.939453 188.034225 39465.5 188.070786 16262.450195 188.107452 9639.110352 190.013321 8227.570312 190.049881 522857.09375 190.085464 6557.459961 192.065598 34052.070312 196.075638 6158.120117 198.054123 8227.379883 200.033737 29589.439453 200.071075 16714.419922 200.10675 6908.370117 202.050186 18638.529297 202.087173 20313.099609 204.065353 80895.203125 206.080917 12317.44043 212.070267 5522.819824 214.050293 5433.709961 214.086288 23121.550781 216.029556 57728.308594 216.065262 70282.398438 216.102371 6650.509766 217.143219 9947.570312 218.081512 19273.910156 222.076187 6568.22998 223.097702 5411.359863 225.066086 18527.830078 226.050903 5523.339844 228.065353 11294.219727 230.080963 11332.799805 230.117249 5560.290039 240.065109 4356.830078 242.117325 7567.109863 242.154037 18828.289062 244.097855 4716.850098 244.169174 8737.030273 246.110504 8133.089844 250.106155 6893.72998 252.138779 13724.650391 253.060333 58724.480469 254.119354 7108.310059 254.153427 17616.689453 255.051804 5814.589844 268.132507 5587.149902 270.1492 62995.230469 271.071228 194556.3125 271.101593 8219.150391 272.134033 4296.72998 272.163879 17651.359375 273.087067 16875.060547 274.141602 6609.330078 278.115967 4996.990234 279.076019 5224.129883 280.134674 21755.970703 286.143585 7866.629883 288.159332 190231.140625 289.081757 357707.875 290.17514 18354.570312 295.070892 7769.129883 296.128265 10619.719727 298.143616 487753.1875 306.169006 44535.980469 307.071533 15090.19043 313.081909 12963.139648 314.137634 12988.889648 316.154175 936045.0625 325.081696 103503.132812 334.164612 995185.75 342.13382 10429.629883 377.186951 7583.629883 391.165009 8141.109863 405.180206 52399.96875 409.174255 9313.650391 415.166138 33436.550781 423.191345 57277.179688 433.17569 536770.125 438.267303 5571.700195 451.186218 1638589.5 459.249847 33835.109375 469.196838 1497526.125 469.333496 13013.709961 504.30545 60515.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016292379 PEPMASS=417.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Adipic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C20H20N2O8/c23-15-7-5-11(9-13(15)19(27)28)21-17(25)3-1-2-4-18(26)22-12-6-8-16(24)14(10-12)20(29)30/h5-10,23-24H,1-4H2,(H,21,25)(H,22,26)(H,27,28)(H,29,30) INCHIAUX=CISWESKJJNGULN-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292379 SCANS=10591 51.30798 16772.609375 53.9851 15439.169922 54.519642 24019.699219 54.809719 17243.509766 55.052681 24824.609375 55.055191 442649.375 56.359089 17097.609375 59.022259 29945.820312 66.020348 17939.980469 80.050209 51645.230469 83.0448 37535.050781 83.049843 1085747.875 85.028748 19647.140625 85.06559 30502.669922 92.550072 154353.34375 92.556259 30155.919922 101.060333 30655.720703 106.028877 28389.609375 108.044746 437580.09375 110.060532 54595.859375 111.03331 33341.910156 111.044487 2361201.0 115.123253 29876.339844 125.224403 20411.410156 126.054962 36120.851562 129.054886 590213.375 129.069931 39979.75 132.043655 101866.59375 134.024399 75740.90625 135.439575 21142.320312 136.039398 6626437.0 136.06102 37396.71875 142.622757 19096.089844 144.080902 155829.21875 146.060532 41455.300781 146.09697 41299.898438 148.074493 22161.859375 150.091324 30401.730469 152.024399 22048.150391 152.034286 1044245.75 152.046661 54994.0 154.049927 4119697.75 159.044403 142005.265625 160.051651 70395.773438 162.019135 116855.023438 162.091827 29510.289062 172.039261 24995.140625 172.075577 384861.0 174.054565 27753.009766 174.091599 334650.40625 176.034637 48973.46875 176.070572 32431.310547 180.029053 150399.9375 184.087479 59939.898438 190.086472 77243.546875 200.051544 32972.5 200.070648 1148816.0 200.08989 37469.988281 202.086136 221933.3125 204.065582 153782.25 218.036926 66166.210938 218.081207 9049565.0 218.124725 68672.226562 220.09668 298845.5625 222.076553 109365.90625 228.065353 88641.046875 236.028259 35854.238281 236.09169 9828138.0 246.07605 1768281.75 264.086609 11851793.0 264.144318 88839.617188 381.107452 63536.78125 399.118256 186864.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016292381 PEPMASS=417.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Adipic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C20H20N2O8/c23-15-7-5-11(9-13(15)19(27)28)21-17(25)3-1-2-4-18(26)22-12-6-8-16(24)14(10-12)20(29)30/h5-10,23-24H,1-4H2,(H,21,25)(H,22,26)(H,27,28)(H,29,30) INCHIAUX=CISWESKJJNGULN-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292381 SCANS=10592 50.65239 1404.630005 55.05513 15952.490234 58.594021 1829.569946 59.894669 1586.900024 72.514397 1661.219971 73.075218 1558.310059 77.81147 1912.280029 80.050049 5274.129883 83.049789 31366.439453 85.023643 1839.77002 92.550041 3767.72998 101.060173 5436.52002 108.044868 32781.730469 110.060417 11693.139648 111.044403 35088.238281 126.055191 7542.060059 129.054703 34137.859375 129.102478 2924.449951 132.044312 2583.709961 134.023758 2170.449951 135.505219 1963.839966 136.039337 400342.8125 144.080734 4005.399902 145.064758 2843.590088 145.482132 1820.640015 146.0961 3020.969971 152.034302 29700.419922 154.049774 81330.46875 159.0439 3283.679932 160.05162 2186.810059 162.01857 14531.049805 172.075668 7295.75 174.091599 10134.950195 176.035095 2161.51001 190.049606 5776.290039 193.345505 1865.819946 200.070724 32865.53125 202.086288 16963.710938 204.065491 4710.160156 218.08107 190163.125 220.096619 33074.359375 222.075928 6064.0 228.06575 7153.069824 236.091583 288961.28125 246.049393 2805.209961 246.075867 87887.023438 246.101501 3930.840088 264.086517 210805.703125 271.041504 3974.699951 271.071106 123065.476562 271.101166 2634.209961 282.098511 2821.620117 289.081635 133799.53125 301.220306 4013.370117 317.384827 1950.810059 337.117676 8259.139648 353.112732 27793.900391 355.127655 9293.240234 371.123291 40700.960938 381.108185 63463.109375 399.118652 207649.515625 399.194092 3334.47998 434.863495 2448.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016292383 PEPMASS=439.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Adipic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C20H20N2O8/c23-15-7-5-11(9-13(15)19(27)28)21-17(25)3-1-2-4-18(26)22-12-6-8-16(24)14(10-12)20(29)30/h5-10,23-24H,1-4H2,(H,21,25)(H,22,26)(H,27,28)(H,29,30) INCHIAUX=CISWESKJJNGULN-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292383 SCANS=10593 50.99157 1174.369995 52.04108 1532.619995 70.153664 1621.849976 72.433662 1672.099976 79.773979 1537.23999 82.913986 1644.219971 84.775711 1598.27002 92.549232 5783.790039 95.562553 1797.839966 99.658493 1543.949951 117.38562 2162.620117 136.039078 2014.390015 176.03299 1949.199951 209.09256 2337.679932 210.095322 3647.969971 286.068115 24884.699219 287.620544 1581.77002 304.079712 19259.130859 311.064606 4277.180176 315.102051 1698.430054 342.502136 1626.680054 407.339691 1875.699951 421.100159 50113.328125 439.111542 75327.953125 439.172638 3167.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292385 PEPMASS=434.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Adipic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C20H20N2O8/c23-15-7-5-11(9-13(15)19(27)28)21-17(25)3-1-2-4-18(26)22-12-6-8-16(24)14(10-12)20(29)30/h5-10,23-24H,1-4H2,(H,21,25)(H,22,26)(H,27,28)(H,29,30) INCHIAUX=CISWESKJJNGULN-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292385 SCANS=10594 53.03949 3313.030029 54.653229 2728.030029 55.018768 3181.939941 55.055241 56552.261719 67.054817 3443.0 80.050072 17717.669922 80.712151 3112.97998 83.04985 135810.546875 85.755234 3582.969971 92.54969 10867.900391 93.033783 5848.790039 95.037102 16663.519531 101.060249 32306.449219 101.596153 3878.27002 108.044838 111910.789062 110.060501 81437.101562 110.068283 4801.790039 111.044479 101669.40625 123.091614 6040.569824 126.055161 27082.289062 129.054794 91123.992188 129.069778 4756.049805 131.08551 3660.51001 132.044556 14280.540039 132.081238 4687.919922 133.064987 8808.629883 134.024521 10884.219727 136.039383 1876981.375 136.06076 11688.339844 136.067154 5047.779785 137.023361 3448.449951 138.554092 3423.340088 144.080765 20507.720703 145.064957 5649.740234 146.060287 9286.179688 146.096558 20545.560547 147.065353 8613.669922 148.075974 4605.350098 152.022476 6806.709961 152.034271 94910.742188 154.049942 97929.398438 154.062576 4284.140137 156.080811 5163.790039 159.04422 7683.5 160.051453 6482.450195 162.018585 73672.960938 162.054932 6477.370117 162.091309 5898.790039 172.075668 25339.509766 174.055359 7335.290039 174.091461 41981.480469 176.034637 7768.399902 176.071136 5355.259766 180.029633 3635.310059 190.050018 41669.570312 190.086441 12464.099609 192.065399 4067.469971 200.070648 131000.296875 202.086212 127209.132812 202.115936 4088.379883 204.06604 18327.490234 216.065338 9609.269531 218.081161 853996.9375 220.096756 160328.21875 222.075867 15099.400391 228.065414 47863.0 234.07695 5586.870117 236.091675 630407.625 236.141739 4489.459961 246.076035 469630.0625 264.086578 389644.09375 271.071228 803868.75 282.09729 102282.773438 289.081696 1004116.875 289.148376 6771.089844 297.050537 9119.889648 315.06015 10003.150391 319.110474 4096.609863 325.079926 6095.52002 327.311554 3848.719971 335.102356 22362.310547 337.11795 38769.269531 353.112885 171888.765625 355.128418 76409.046875 357.108002 4303.200195 363.097626 10190.980469 371.123749 245576.140625 371.173553 4767.22998 381.107941 654955.0625 399.011017 10986.889648 399.118683 1982796.125 399.22876 14073.19043 411.12735 4341.649902 416.08844 5217.129883 417.128723 47164.058594 434.092041 4428.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016292387 PEPMASS=461.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Succinic acid_5-Aminosalicylic acid_Oxalic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCC(=O)N(C(=O)C(=O)O)c1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C20H16N2O11/c23-13-3-1-9(7-11(13)18(28)29)21-15(25)5-6-16(26)22(17(27)20(32)33)10-2-4-14(24)12(8-10)19(30)31/h1-4,7-8,23-24H,5-6H2,(H,21,25)(H,28,29)(H,30,31)(H,32,33) INCHIAUX=JYHHKRHQTBNRNB-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292387 SCANS=10595 51.231129 10656.910156 60.882431 1806.130005 69.835732 2168.070068 72.081123 1884.810059 72.806374 1695.030029 74.732468 1958.209961 80.714973 1763.839966 83.720329 1852.810059 84.081062 6008.149902 85.076553 3360.080078 86.097153 27882.919922 92.553871 4815.529785 101.106377 1933.160034 102.836487 2017.349976 108.367058 1840.170044 110.765793 2943.129883 123.09153 2428.139893 127.828011 1913.310059 141.589554 2006.079956 143.500961 2218.340088 146.059708 3209.360107 156.149597 30288.289062 159.048355 2342.679932 161.065933 4918.779785 181.076248 2560.22998 187.044861 8986.769531 191.044861 2436.98999 192.052048 1967.97998 192.068573 2695.169922 193.075912 4909.169922 195.055328 2007.410034 196.03891 2788.26001 205.056473 20467.589844 205.074951 4065.22998 208.063492 3772.209961 209.070511 8635.379883 209.102173 2473.080078 211.050278 5123.209961 221.070816 11681.589844 224.033768 5169.189941 227.113129 9439.099609 235.04985 3949.689941 236.057404 11916.200195 237.065308 30002.029297 239.044647 13660.980469 239.082718 2443.169922 243.108109 2926.790039 247.050156 5039.240234 248.057159 2801.610107 249.065598 12839.580078 252.051437 2736.449951 253.06218 3502.350098 253.092117 15442.55957 259.048889 2662.72998 260.058838 3685.280029 261.066711 4661.299805 263.045593 18866.949219 264.052673 19707.349609 265.060577 46448.488281 267.041229 3604.179932 267.074951 3945.659912 271.101654 4518.810059 275.044525 8008.109863 276.052094 4192.740234 277.061005 49796.71875 279.03952 5511.850098 279.073578 2642.659912 280.048431 4341.279785 283.07254 4514.720215 289.060577 4401.209961 291.03952 11335.509766 292.047546 36735.269531 293.055359 53427.699219 295.070862 29722.730469 297.083008 2647.840088 303.03949 6498.470215 304.048645 3319.080078 305.054626 7301.450195 307.068756 4419.720215 308.042725 2420.449951 309.051147 7432.529785 310.058624 7878.830078 311.066284 12804.05957 315.092407 40236.949219 315.128052 4319.779785 317.055206 3030.879883 319.033752 4677.990234 320.042511 18948.240234 321.021088 3413.27002 321.050323 152802.75 323.066345 9152.950195 325.081543 2480.629883 332.042908 3095.399902 333.050842 4511.620117 337.045502 7945.379883 338.052734 35824.851562 339.061005 578350.0625 351.06131 12907.959961 356.06131 2445.139893 357.070923 31613.449219 363.058594 2353.080078 369.071686 41307.941406 379.055817 17665.990234 381.072693 4900.540039 397.066864 39476.558594 407.050873 22687.179688 415.07605 4639.410156 425.061371 297934.84375 442.947632 3056.72998 443.071991 595192.9375 461.082367 211431.75 461.255432 2495.870117 461.346771 3878.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016292389 PEPMASS=613.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Eicosanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C34H48N2O8/c37-29-21-19-25(23-27(29)33(42)36-26-20-22-30(38)28(24-26)34(43)44)35-31(39)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-32(40)41/h19-24,37-38H,1-18H2,(H,35,39)(H,36,42)(H,40,41)(H,43,44) INCHIAUX=FOFGDFSWUJTEGZ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292389 SCANS=10596 51.14241 13334.179688 51.144989 121169.539062 55.055119 31557.609375 55.48299 5152.189941 57.070671 13800.700195 62.911831 5201.830078 67.05513 42309.53125 69.070702 56389.359375 71.086243 8040.089844 71.51873 5101.220215 71.849487 5209.180176 79.054947 18352.009766 80.05014 25961.679688 81.066147 6715.669922 81.07061 84656.851562 83.086197 51693.238281 91.054848 9897.169922 92.549362 28378.730469 92.55555 9106.370117 93.070503 23358.980469 95.036781 11927.839844 95.086014 88995.820312 97.065514 7650.439941 97.10186 50755.488281 107.086014 24486.949219 108.044823 93827.226562 109.101562 53005.71875 110.060753 29139.529297 111.080887 7342.129883 111.117371 15411.790039 111.692413 5450.169922 115.074623 9230.730469 120.044388 8365.679688 120.080544 7630.799805 121.101402 22736.359375 122.059982 22101.109375 123.116989 11837.370117 126.055183 15842.230469 130.065521 10106.269531 132.044281 18801.490234 132.959946 5827.180176 133.10083 6745.669922 134.060196 18639.789062 135.116943 20896.640625 136.039368 849450.6875 136.074875 10019.769531 137.132339 6076.5 138.054993 8730.540039 144.081055 10052.0 146.023697 11544.94043 146.060104 30035.839844 148.039612 14345.459961 148.075531 16697.089844 149.132736 10071.639648 150.054932 9726.280273 152.034409 53518.5 154.037354 6971.680176 154.049896 196157.75 160.039276 29404.960938 160.075409 14932.330078 162.018814 8008.810059 162.055084 52000.921875 164.034439 47623.011719 165.99588 5345.549805 166.050583 32120.359375 172.03978 9043.509766 174.054825 45102.71875 176.071075 14276.05957 178.049835 95871.96875 180.029221 17616.970703 188.034332 17856.880859 188.070908 18011.169922 188.10849 7339.970215 190.031982 9759.570312 190.035278 4806.22998 190.049866 291046.25 190.067276 9619.280273 192.065704 54742.691406 198.053345 5971.839844 200.034439 33859.820312 202.049988 36095.429688 202.08699 15353.780273 204.065475 75337.171875 214.05011 10160.099609 214.08667 12029.200195 216.065552 146317.59375 216.101288 10282.740234 218.081329 22898.529297 220.096252 12823.030273 222.076935 6914.779785 228.065628 19219.839844 230.081635 19654.400391 232.096481 8249.669922 233.043167 6402.839844 236.091415 12321.110352 244.096741 8895.160156 250.107544 7160.600098 264.122833 10472.759766 271.070618 64127.199219 271.093903 6811.22998 279.269318 16426.660156 289.082123 45754.449219 306.168518 8151.299805 307.262512 11187.629883 348.217102 8230.669922 352.299194 12251.099609 368.293091 8244.259766 370.312012 33551.53125 396.289948 143259.515625 406.275116 11966.679688 414.244843 8733.030273 414.300201 183035.890625 424.224976 13472.0 424.284546 632272.4375 432.312531 45595.910156 442.295288 498972.34375 460.305481 2320835.75 541.310059 10751.69043 559.316162 78193.960938 577.327881 104247.78125 595.337524 85011.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016292391 PEPMASS=501.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Dodecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C26H32N2O8/c29-21-13-11-17(15-19(21)25(33)34)27-23(31)9-7-5-3-1-2-4-6-8-10-24(32)28-18-12-14-22(30)20(16-18)26(35)36/h11-16,29-30H,1-10H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36) INCHIAUX=KOLZQRVUHRHBIQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292391 SCANS=10597 51.688969 3611.810059 53.69009 5476.009766 55.055019 10357.490234 58.06588 6792.830078 67.055153 24867.890625 69.070709 16329.769531 73.001228 1892.189941 79.055023 10702.620117 80.050201 9617.709961 81.070549 27358.529297 83.049881 3474.320068 83.08606 18136.550781 84.081512 4683.279785 85.380722 1987.099976 86.097092 5888.569824 87.043968 2932.419922 91.054893 5756.160156 92.548279 7267.709961 92.554749 8311.400391 93.070503 16883.810547 95.037109 3589.790039 95.086067 18477.630859 97.065483 5753.509766 97.101822 4276.430176 104.050003 2656.02002 105.070618 3666.449951 107.08593 20751.119141 108.044746 39947.460938 109.065033 2339.639893 109.101517 10548.780273 110.060226 9599.299805 111.080627 3626.97998 115.123138 8958.400391 117.070137 2170.040039 120.081512 2975.709961 121.064293 2205.459961 121.101486 10316.780273 122.06012 6716.0 123.116798 4649.419922 125.104767 3744.169922 126.055351 8026.379883 129.102386 173046.484375 132.044678 8299.330078 133.101196 3169.060059 133.814606 2293.040039 134.060013 5277.25 135.116989 4764.009766 136.039352 368576.40625 136.075165 4182.939941 146.02478 4898.209961 146.060196 12884.870117 147.116577 3087.090088 148.039688 6141.649902 148.075592 8933.240234 149.132355 20212.990234 151.084167 2852.689941 151.111755 4537.870117 152.034241 46115.519531 154.037033 3489.070068 154.04985 87981.828125 158.060059 2903.219971 160.039276 17570.929688 160.076385 5391.600098 162.054871 24864.339844 162.090256 2816.840088 164.034088 19339.509766 166.050186 9515.25 167.143433 10375.070312 170.117111 2934.659912 172.039352 5185.859863 172.075516 4241.490234 174.05513 17768.589844 174.091553 2471.050049 176.07135 4198.240234 178.049896 24925.939453 179.056702 4813.27002 180.029144 5214.049805 180.06572 2535.959961 184.075653 3309.719971 186.055161 2377.939941 186.091217 5137.379883 186.15979 4544.339844 188.034286 13288.280273 188.070663 6294.839844 190.049973 76642.90625 192.065475 22586.300781 193.096695 4435.430176 196.142044 52541.0 198.055664 3292.080078 198.09227 2255.780029 200.033844 15108.290039 200.070648 6126.390137 200.108109 3033.860107 202.050491 11756.570312 202.086044 3545.52002 203.285446 2507.530029 204.065536 65865.179688 206.080658 4435.629883 209.852753 2682.47998 214.049683 5417.109863 214.086151 3539.149902 216.065536 87188.0625 218.081284 7626.950195 218.118515 2151.399902 222.076157 8251.69043 228.065826 4762.47998 228.10318 2751.97998 230.080994 8263.55957 232.097046 3995.070068 236.09079 7118.209961 242.080444 2906.73999 244.096405 3661.110107 246.112991 2449.560059 250.107864 6206.52002 253.060501 3510.48999 256.096802 4084.429932 256.170715 3406.959961 266.154755 3060.02002 268.170593 3032.159912 270.148743 3020.76001 271.072449 11207.299805 278.139404 2656.209961 278.178406 2552.209961 284.164917 19663.929688 288.1604 5706.759766 289.082153 8157.359863 296.255402 2847.219971 302.174591 47401.820312 312.121857 4509.109863 312.15921 169800.765625 320.185425 44474.699219 328.18927 4480.029785 330.169769 401672.71875 348.093201 6822.009766 348.18042 1120397.125 429.177704 5923.430176 447.191528 33811.609375 465.202087 59469.011719 483.213165 91359.796875 521.087524 2772.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016292393 PEPMASS=501.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Dodecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C26H32N2O8/c29-21-13-11-17(15-19(21)25(33)34)27-23(31)9-7-5-3-1-2-4-6-8-10-24(32)28-18-12-14-22(30)20(16-18)26(35)36/h11-16,29-30H,1-10H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36) INCHIAUX=KOLZQRVUHRHBIQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292393 SCANS=10598 51.6889 5207.910156 53.689991 5728.580078 55.018929 2633.350098 55.05513 15333.370117 57.070629 4540.52002 58.066029 3869.889893 64.933067 2307.780029 67.055077 32668.289062 69.067642 2704.699951 69.070686 29137.869141 69.90712 2459.580078 72.823883 2145.25 79.054993 14659.519531 80.050133 17004.939453 81.066071 3988.449951 81.070557 52421.789062 83.049782 3391.120117 83.086197 35747.269531 84.180847 2537.659912 86.097137 13501.450195 87.043907 4816.910156 91.05468 10301.230469 92.553627 9201.80957 93.070473 29942.460938 95.036957 11184.860352 95.049873 4160.72998 95.086197 25088.080078 97.065247 9704.259766 97.101646 6277.609863 105.07019 11059.389648 106.065468 4648.330078 107.085876 20645.119141 108.044762 62639.929688 109.065086 2395.639893 109.101578 18380.660156 110.060143 14919.549805 111.080917 9145.290039 114.091522 3927.899902 118.065239 4169.47998 120.044487 5476.77002 121.101303 11241.830078 122.060211 14434.959961 122.081367 5936.589844 123.117233 6963.959961 125.096298 2948.75 126.055122 21226.199219 129.093201 5360.569824 129.102341 57684.140625 130.064743 5140.350098 130.106308 16838.599609 131.085495 4706.959961 132.044342 11912.639648 132.080978 3328.620117 133.101471 4157.870117 134.023636 2921.590088 134.060028 9528.110352 135.116562 10351.490234 136.039352 622386.25 136.061096 4407.430176 136.075165 7958.089844 138.054642 4218.97998 142.086151 7630.040039 144.080673 4162.700195 146.02388 10498.80957 146.060074 21869.119141 148.039536 5332.180176 148.075607 10846.679688 149.132553 27484.189453 150.054718 3811.459961 151.111755 7477.350098 152.034317 73240.578125 154.037155 6168.970215 154.049866 139971.203125 154.059494 2759.02002 154.086212 7893.879883 155.089554 4465.120117 158.059692 3437.449951 159.116959 6723.72998 160.038956 27899.189453 160.075562 9822.099609 162.055023 37782.988281 162.091202 3422.709961 164.034027 26415.880859 166.050201 14393.089844 167.142853 11374.339844 170.060593 2693.159912 172.038971 6994.109863 172.075775 8539.669922 174.054947 26688.800781 174.090881 8109.669922 176.034134 4253.779785 176.070633 7247.689941 177.127396 3498.929932 178.049698 39469.390625 178.086609 3030.889893 179.058167 5625.640137 180.029053 11389.919922 180.065781 8396.400391 180.832886 3564.76001 186.091415 5143.75 188.034073 21235.119141 188.070511 10520.370117 188.107391 4383.990234 190.04985 117028.609375 192.065536 36597.449219 198.055008 3296.860107 198.091354 3658.810059 200.034515 23406.609375 200.070724 4105.490234 200.106903 5878.680176 202.050171 20850.769531 202.08699 5165.640137 204.065567 110382.320312 206.082474 4905.669922 210.091476 3285.820068 214.050003 9935.370117 214.085922 5971.560059 216.033127 4063.689941 216.065491 142017.90625 216.098038 4938.990234 218.081085 15777.209961 222.075806 7254.359863 228.066162 8569.150391 230.081512 14735.179688 232.097412 5765.549805 236.09137 12369.950195 238.155136 6172.359863 242.081528 3698.669922 244.096024 6179.189941 246.111801 5332.490234 250.107193 9258.400391 253.062119 3495.840088 256.096527 6876.069824 256.16925 3328.540039 258.186188 4476.5 264.123566 8252.0 266.153412 6343.390137 268.169983 9329.30957 270.147675 3250.669922 271.071014 20128.429688 284.165009 32444.910156 288.158539 8133.629883 289.081635 14653.719727 294.149109 4035.199951 302.175079 80064.351562 312.121246 5739.919922 312.159241 243862.59375 312.196533 5712.72998 320.185516 79911.632812 330.169739 632362.5625 348.18042 1891127.875 348.248779 11454.459961 348.268616 11257.30957 373.278717 4067.77002 384.272522 9144.849609 385.277283 30470.150391 429.179077 9489.650391 429.333588 6884.589844 430.334778 40019.039062 447.190613 52164.441406 465.201752 103240.523438 465.269135 3988.159912 483.212555 142082.859375 485.383942 3137.050049 501.222748 4670.600098 501.368805 8169.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016292396 PEPMASS=523.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Dodecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C26H32N2O8/c29-21-13-11-17(15-19(21)25(33)34)27-23(31)9-7-5-3-1-2-4-6-8-10-24(32)28-18-12-14-22(30)20(16-18)26(35)36/h11-16,29-30H,1-10H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36) INCHIAUX=KOLZQRVUHRHBIQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292396 SCANS=10599 51.244652 4152.259766 54.101379 2009.579956 54.131401 2884.300049 56.129631 6127.52002 56.132591 58297.210938 58.13063 6094.529785 58.133759 57936.820312 79.226196 1820.160034 86.096962 3922.639893 92.548073 7811.919922 92.554657 10490.549805 105.172897 2084.449951 129.102249 4539.490234 130.798569 2997.639893 136.039368 9789.320312 137.059235 3487.370117 144.044846 3514.550049 145.522552 2251.060059 158.021713 3197.320068 176.031204 3360.98999 200.071152 5850.189941 201.074432 3863.780029 207.024429 4724.990234 253.14093 4375.72998 279.04538 6894.27002 309.961761 2130.389893 370.161285 18970.539062 380.356995 2452.01001 388.172668 15088.759766 443.195435 8776.19043 461.153687 2275.040039 461.204498 118302.21875 469.171783 4535.27002 472.734894 2684.929932 479.216736 7179.419922 487.183289 51202.730469 505.040527 6894.620117 505.194427 1049799.125 523.043579 7131.410156 523.205078 1057245.0 523.371216 11921.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016292398 PEPMASS=518.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Dodecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C26H32N2O8/c29-21-13-11-17(15-19(21)25(33)34)27-23(31)9-7-5-3-1-2-4-6-8-10-24(32)28-18-12-14-22(30)20(16-18)26(35)36/h11-16,29-30H,1-10H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36) INCHIAUX=KOLZQRVUHRHBIQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292398 SCANS=10600 51.686409 8345.339844 51.689011 42265.25 53.687408 5881.72998 53.690189 64427.121094 55.055031 15877.519531 57.07082 3109.360107 63.024319 3503.350098 67.055077 31161.470703 69.070747 27582.689453 79.054802 18804.019531 80.050171 31456.880859 81.070541 42862.429688 83.06588 3226.439941 83.086288 28536.650391 89.35881 3092.649902 90.222443 3290.75 91.054604 11934.980469 92.050201 6058.810059 92.553886 16485.869141 93.070534 30465.009766 94.065933 6625.02002 95.037338 16518.599609 95.049309 3369.320068 95.086067 19964.369141 97.065247 11262.480469 97.10144 6408.069824 97.244133 3141.97998 105.070129 7900.350098 107.085983 27291.539062 108.044823 122715.09375 109.10173 12124.009766 110.060478 57759.300781 111.080727 8013.27002 118.065628 4975.529785 119.085762 6878.029785 121.101402 16987.060547 122.060089 25880.5 123.091766 4676.680176 123.11692 7270.759766 126.05497 32330.300781 129.102615 4335.319824 130.065323 4388.569824 131.085907 5654.02002 132.044266 8271.790039 133.101547 9483.519531 134.060013 12083.55957 135.11702 11591.799805 136.039368 1461058.125 136.060699 9154.679688 136.074219 8892.75 138.055008 4904.75 145.100708 3774.389893 146.023499 7667.060059 146.06012 26843.730469 147.116821 6113.080078 148.039658 15569.120117 148.050629 3251.959961 148.075912 15035.799805 149.132446 28126.039062 150.055054 4686.149902 152.034012 44104.800781 153.179108 3620.73999 154.049805 42630.078125 160.039734 14504.179688 160.075623 11773.200195 162.018616 8321.339844 162.055099 61678.859375 162.091034 5803.990234 164.033798 31910.810547 166.050003 8168.870117 167.143051 7482.720215 167.212891 3691.090088 172.039413 8487.570312 172.07547 5802.72998 174.054718 28638.669922 174.091171 5454.810059 176.070938 14274.660156 178.049789 81028.078125 178.083939 4130.819824 180.028915 5211.939941 184.076202 6106.799805 186.055328 7112.5 186.091415 13748.099609 188.03363 19507.789062 188.070663 11041.719727 188.106262 6850.02002 190.031555 6399.22998 190.049896 352600.625 192.065186 27144.0 200.034531 25988.630859 200.070541 12911.80957 200.106857 6105.509766 202.050049 17405.410156 202.086334 16034.360352 204.027893 4755.509766 204.065536 73668.523438 212.069839 3877.870117 214.050827 5352.430176 214.086121 15522.049805 216.030136 30686.429688 216.065262 96288.34375 216.100677 5106.299805 218.081543 12100.009766 225.065842 4821.52002 228.065704 11106.169922 228.101898 6220.319824 230.081726 11118.55957 231.158401 7923.279785 244.096298 6352.899902 253.060806 36491.730469 255.076599 4014.459961 256.097137 5646.5 266.154419 10596.019531 268.169281 8226.370117 270.149078 7043.060059 271.07132 119066.148438 273.088074 10510.379883 274.179413 9974.5 279.076172 4301.290039 282.145905 4225.410156 284.164001 38745.679688 286.180206 9486.410156 289.081665 267690.9375 293.052979 4795.259766 294.148987 11670.679688 295.072571 9475.200195 300.157379 7471.859863 302.174866 105832.5 304.189453 20113.720703 307.070557 8838.959961 310.144073 16627.699219 312.122009 8122.22998 312.15918 338881.34375 313.079865 3618.040039 320.185791 26393.910156 325.081726 33300.46875 328.154358 10887.139648 330.1698 617580.1875 348.18045 705710.3125 349.082947 4210.799805 356.147369 6285.950195 365.205353 5088.959961 391.199921 8655.379883 403.201996 4728.27002 405.18103 12588.290039 419.196106 36768.710938 429.178345 24921.169922 437.207275 35884.359375 447.191437 414058.4375 455.217896 4674.160156 465.201935 802248.3125 483.212585 1263832.75 END IONS BEGIN IONS TITLE=CCMSLIB00016292400 PEPMASS=403.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Glutaric acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C19H18N2O8/c22-14-6-4-10(20-16(24)2-1-3-17(25)26)8-12(14)18(27)21-11-5-7-15(23)13(9-11)19(28)29/h4-9,22-23H,1-3H2,(H,20,24)(H,21,27)(H,25,26)(H,28,29) INCHIAUX=GNNNDIBGLUFPIT-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292400 SCANS=10601 51.015659 57343.851562 54.656891 30943.820312 54.82082 29627.230469 55.018841 207421.34375 55.51836 48603.808594 58.014141 58279.171875 59.433651 46454.359375 62.516739 84202.328125 65.066399 39135.320312 65.624771 47280.878906 69.034271 108597.796875 71.899788 34310.058594 80.050232 86479.359375 87.044647 119088.71875 92.552879 214934.296875 93.078041 40894.859375 97.910454 41089.011719 99.9048 44555.859375 105.070007 72458.78125 106.029297 93244.796875 108.04483 543487.1875 114.310562 52581.878906 115.054207 73346.117188 117.057808 133993.703125 120.045387 44703.191406 120.081039 54925.210938 126.055069 70432.851562 130.065094 81437.820312 132.044434 679563.1875 132.080795 321608.8125 133.065048 109530.726562 134.023636 983193.625 134.033401 64419.429688 136.039352 3908319.5 136.075348 62323.609375 145.052185 78064.453125 146.023926 52483.101562 148.039215 153748.65625 148.075729 592013.8125 152.02449 82853.328125 152.03418 3410786.75 154.050034 930622.5 158.060211 92659.242188 160.075714 254004.21875 162.018539 257291.6875 162.054459 93962.453125 164.034424 95767.617188 172.039505 181053.203125 175.403534 49782.378906 176.03476 72820.960938 176.058517 43210.789062 176.070541 2300806.75 178.050552 102415.0625 178.086273 638385.3125 180.029404 113391.789062 190.049896 334265.21875 204.025528 201985.171875 204.065536 29132508.0 204.096344 165395.703125 204.104172 126315.601562 204.11731 85131.390625 206.080902 586886.0625 208.06015 149742.265625 222.030441 166995.546875 222.075974 25995852.0 222.120438 134667.078125 228.041641 41897.949219 232.012146 151217.8125 232.021927 67763.507812 232.060333 19308490.0 250.016266 283422.8125 250.029266 146975.203125 250.070831 38230052.0 250.124512 233712.234375 314.502502 45879.929688 349.08255 75202.34375 367.092926 252483.578125 385.102905 123540.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016292402 PEPMASS=403.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Glutaric acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C19H18N2O8/c22-14-6-4-10(20-16(24)2-1-3-17(25)26)8-12(14)18(27)21-11-5-7-15(23)13(9-11)19(28)29/h4-9,22-23H,1-3H2,(H,20,24)(H,21,27)(H,25,26)(H,28,29) INCHIAUX=GNNNDIBGLUFPIT-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292402 SCANS=10602 55.018829 4269.879883 69.034607 3100.379883 77.127388 1662.01001 80.050087 6003.629883 87.044823 12884.980469 87.732079 1787.650024 91.431427 1916.72998 92.552109 4164.580078 95.037193 2628.25 102.402687 1819.910034 106.029243 2190.290039 108.044838 35509.179688 110.060417 9668.400391 113.089867 1885.589966 115.039352 5361.629883 115.055183 1982.410034 117.05793 4039.550049 120.08136 2982.159912 126.055252 8333.5 128.174759 2191.699951 129.102371 7787.299805 132.044662 16349.679688 132.081009 8029.97998 133.050079 2009.0 134.023666 18400.449219 134.05986 2462.120117 136.039368 304699.65625 136.074615 2556.860107 148.039627 8326.040039 148.076126 14925.049805 152.0242 1332.380005 152.03418 67657.109375 154.049835 24109.380859 158.060104 2678.040039 160.075699 7359.709961 162.018661 8205.759766 162.055237 3007.219971 173.810516 2094.580078 176.070648 51705.121094 177.856766 1919.119995 178.049744 3425.840088 178.085953 11430.719727 180.030228 3327.580078 185.414734 2121.23999 190.050095 16970.080078 204.065552 283881.875 206.081528 8139.359863 208.060898 2930.389893 222.059128 8499.900391 222.076004 564723.5625 232.060364 475606.1875 250.070892 557333.0625 254.556351 2156.389893 268.081604 10147.780273 271.070984 20828.689453 271.23407 1913.680054 289.057159 2234.159912 289.081818 99185.453125 313.081451 3673.040039 325.081085 5633.120117 339.095856 12055.209961 357.107666 24480.019531 367.092407 22253.869141 384.044495 2967.929932 385.102966 289014.375 406.952759 2280.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292404 PEPMASS=425.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Glutaric acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C19H18N2O8/c22-14-6-4-10(20-16(24)2-1-3-17(25)26)8-12(14)18(27)21-11-5-7-15(23)13(9-11)19(28)29/h4-9,22-23H,1-3H2,(H,20,24)(H,21,27)(H,25,26)(H,28,29) INCHIAUX=GNNNDIBGLUFPIT-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292404 SCANS=10603 53.586761 1452.819946 62.997551 1480.150024 74.802948 1552.130005 80.050049 3534.560059 92.551353 6142.220215 99.683929 1731.719971 108.044746 9876.820312 109.047813 3556.25 109.598473 1623.900024 123.09182 3725.590088 124.529556 1712.589966 126.055008 3786.76001 129.102646 2077.100098 130.158463 1757.040039 136.039307 132600.234375 137.042877 59859.058594 137.587555 1757.069946 161.723541 1770.630005 173.8452 1600.130005 222.077133 1738.0 238.140732 6051.160156 250.071472 3355.219971 271.070953 28771.939453 272.051483 7947.810059 272.075684 55301.691406 290.084595 4173.290039 333.132996 2639.310059 345.348785 1878.339966 354.347809 1784.310059 361.129974 12453.639648 363.094757 4770.299805 389.125763 4913.549805 407.084564 116342.453125 407.133026 10496.660156 425.095154 135798.21875 425.139679 3285.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016292406 PEPMASS=420.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Glutaric acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C19H18N2O8/c22-14-6-4-10(20-16(24)2-1-3-17(25)26)8-12(14)18(27)21-11-5-7-15(23)13(9-11)19(28)29/h4-9,22-23H,1-3H2,(H,20,24)(H,21,27)(H,25,26)(H,28,29) INCHIAUX=GNNNDIBGLUFPIT-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292406 SCANS=10604 55.018921 11504.870117 58.014309 7560.259766 58.677971 5210.850098 59.253139 5326.669922 66.142769 4996.810059 69.034317 5764.720215 80.050133 39962.039062 82.735458 5116.879883 86.096809 6860.930176 87.044724 115237.710938 88.496872 4914.680176 89.640083 4962.240234 92.550583 10979.820312 94.628662 5484.089844 95.037109 29523.240234 96.273666 6744.609863 106.029587 8107.52002 108.044777 185268.84375 109.029022 10782.879883 110.060417 87736.710938 115.039352 56816.289062 115.054863 6884.189941 117.057549 6146.830078 120.080856 8150.149902 126.055061 51356.410156 129.102264 31250.890625 129.383942 5333.009766 130.065338 7912.549805 132.04451 42661.261719 132.080872 18736.869141 133.050064 12949.799805 133.065369 7052.859863 134.023636 60502.269531 134.059937 7339.169922 136.039337 2354021.5 136.06076 16376.669922 136.073959 7567.330078 141.341049 4997.189941 145.052704 7242.330078 146.187378 5319.450195 148.03949 21095.689453 148.075806 60745.160156 150.055344 6303.609863 152.034225 221088.296875 152.046707 7892.720215 154.049789 47130.488281 158.06041 8692.25 160.075439 21465.529297 162.018417 33746.71875 162.054718 15355.990234 164.034119 9462.19043 172.039642 16938.640625 173.035507 9035.030273 176.035004 8832.849609 176.070572 181767.9375 178.04982 40842.441406 178.085266 29816.160156 180.028931 9851.429688 188.03392 9359.25 188.080994 10516.219727 190.049835 110744.25 191.04454 20788.609375 204.065536 1012539.3125 206.081375 10446.360352 219.076538 10801.349609 222.058929 9256.719727 222.075912 657245.0625 232.060333 2658945.5 232.108383 18035.869141 238.179733 7640.27002 243.079208 7149.540039 244.072052 16654.310547 250.070801 595771.3125 259.081116 8290.099609 268.081451 81678.09375 271.040466 7955.160156 271.071106 249514.109375 271.101074 8189.240234 287.076508 9190.540039 289.081635 1527936.0 289.148315 7979.169922 305.086487 8231.259766 313.081055 52141.039062 315.10849 45555.929688 321.087708 12211.44043 325.081116 49815.109375 328.114594 6594.899902 333.118988 78304.40625 339.065857 3485.429932 339.097351 157000.078125 340.116058 7996.339844 343.140289 59589.601562 357.107788 215523.671875 358.130646 7204.77002 361.150543 178446.609375 367.09256 228481.28125 367.139343 12327.269531 384.104431 20032.320312 384.970215 9813.030273 385.000397 28740.939453 385.020325 22142.539062 385.102783 3844978.25 385.185303 20332.550781 385.205536 26660.929688 387.108307 6242.529785 402.116608 51473.390625 403.113129 132886.15625 420.126984 56282.789062 420.224579 17090.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016292408 PEPMASS=461.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Succinic acid_5-Aminosalicylic acid_Oxalic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCC(=O)Nc1ccc(O)c(C(=O)N(C(=O)C(=O)O)c2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C20H16N2O11/c23-13-3-1-9(21-15(25)5-6-16(26)27)7-11(13)17(28)22(18(29)20(32)33)10-2-4-14(24)12(8-10)19(30)31/h1-4,7-8,23-24H,5-6H2,(H,21,25)(H,26,27)(H,30,31)(H,32,33) INCHIAUX=LTXDYELYCOAVBV-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292408 SCANS=10605 51.231129 10656.910156 60.882431 1806.130005 69.835732 2168.070068 72.081123 1884.810059 72.806374 1695.030029 74.732468 1958.209961 80.714973 1763.839966 83.720329 1852.810059 84.081062 6008.149902 85.076553 3360.080078 86.097153 27882.919922 92.553871 4815.529785 101.106377 1933.160034 102.836487 2017.349976 108.367058 1840.170044 110.765793 2943.129883 123.09153 2428.139893 127.828011 1913.310059 141.589554 2006.079956 143.500961 2218.340088 146.059708 3209.360107 156.149597 30288.289062 159.048355 2342.679932 161.065933 4918.779785 181.076248 2560.22998 187.044861 8986.769531 191.044861 2436.98999 192.052048 1967.97998 192.068573 2695.169922 193.075912 4909.169922 195.055328 2007.410034 196.03891 2788.26001 205.056473 20467.589844 205.074951 4065.22998 208.063492 3772.209961 209.070511 8635.379883 209.102173 2473.080078 211.050278 5123.209961 221.070816 11681.589844 224.033768 5169.189941 227.113129 9439.099609 235.04985 3949.689941 236.057404 11916.200195 237.065308 30002.029297 239.044647 13660.980469 239.082718 2443.169922 243.108109 2926.790039 247.050156 5039.240234 248.057159 2801.610107 249.065598 12839.580078 252.051437 2736.449951 253.06218 3502.350098 253.092117 15442.55957 259.048889 2662.72998 260.058838 3685.280029 261.066711 4661.299805 263.045593 18866.949219 264.052673 19707.349609 265.060577 46448.488281 267.041229 3604.179932 267.074951 3945.659912 271.101654 4518.810059 275.044525 8008.109863 276.052094 4192.740234 277.061005 49796.71875 279.03952 5511.850098 279.073578 2642.659912 280.048431 4341.279785 283.07254 4514.720215 289.060577 4401.209961 291.03952 11335.509766 292.047546 36735.269531 293.055359 53427.699219 295.070862 29722.730469 297.083008 2647.840088 303.03949 6498.470215 304.048645 3319.080078 305.054626 7301.450195 307.068756 4419.720215 308.042725 2420.449951 309.051147 7432.529785 310.058624 7878.830078 311.066284 12804.05957 315.092407 40236.949219 315.128052 4319.779785 317.055206 3030.879883 319.033752 4677.990234 320.042511 18948.240234 321.021088 3413.27002 321.050323 152802.75 323.066345 9152.950195 325.081543 2480.629883 332.042908 3095.399902 333.050842 4511.620117 337.045502 7945.379883 338.052734 35824.851562 339.061005 578350.0625 351.06131 12907.959961 356.06131 2445.139893 357.070923 31613.449219 363.058594 2353.080078 369.071686 41307.941406 379.055817 17665.990234 381.072693 4900.540039 397.066864 39476.558594 407.050873 22687.179688 415.07605 4639.410156 425.061371 297934.84375 442.947632 3056.72998 443.071991 595192.9375 461.082367 211431.75 461.255432 2495.870117 461.346771 3878.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016292410 PEPMASS=375.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Malonic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C17H14N2O8/c20-12-3-1-8(5-10(12)16(24)25)18-14(22)7-15(23)19-9-2-4-13(21)11(6-9)17(26)27/h1-6,20-21H,7H2,(H,18,22)(H,19,23)(H,24,25)(H,26,27) INCHIAUX=MLCMLUXWKDLUPU-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292410 SCANS=10606 52.264469 8176.649902 68.998039 10478.379883 78.034416 10583.389648 80.050056 71186.703125 86.097031 36207.898438 91.091614 9801.570312 92.551353 19665.359375 95.037086 26551.460938 104.049843 27762.699219 104.455528 9469.490234 105.033981 11931.820312 106.029243 152345.03125 108.044807 350368.5 110.06089 21309.669922 116.769241 10562.480469 120.044403 25984.460938 121.016113 10241.879883 124.038857 11091.349609 126.054802 59894.679688 129.102539 62632.050781 130.028885 20110.980469 130.106323 10815.660156 132.044586 259041.140625 134.023544 59769.308594 136.039352 2633985.75 148.039368 46077.371094 150.055176 15041.200195 151.039078 313993.96875 152.034241 2210622.75 152.059586 11890.400391 153.277374 9420.280273 154.049881 915432.6875 155.089417 14293.269531 158.023972 32327.580078 160.039291 709217.8125 161.982513 13449.349609 162.018555 2697193.0 172.097137 40101.800781 173.09993 31203.960938 174.102295 35874.660156 176.0186 11289.259766 176.034225 423956.15625 178.037827 37400.421875 178.04982 2162768.75 180.016739 7671.700195 180.029068 589040.9375 181.074768 12696.519531 186.018875 29571.939453 194.044739 27801.769531 196.060806 13871.389648 200.146576 12017.849609 201.150482 17548.599609 204.014114 17883.769531 204.029129 1725167.75 218.158478 21875.25 219.159073 26050.619141 220.256775 11834.969727 222.039566 1727333.125 237.065948 35309.5 240.050537 26742.550781 247.108017 24016.269531 249.063919 13208.200195 253.062836 16865.710938 265.060852 54779.359375 267.076599 16603.650391 271.071136 21480.259766 277.060822 20487.169922 278.044769 12950.44043 279.040405 15349.80957 283.071503 17758.580078 289.082336 19966.0 293.05542 77423.867188 296.056335 53068.78125 297.050598 69688.34375 303.245911 10206.5 306.493469 11209.910156 311.065582 39607.5 312.134918 13376.410156 315.060913 291410.875 321.050568 90074.65625 339.061066 295305.8125 357.071533 4555483.5 375.08197 241788.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016292412 PEPMASS=375.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Malonic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C17H14N2O8/c20-12-3-1-8(5-10(12)16(24)25)18-14(22)7-15(23)19-9-2-4-13(21)11(6-9)17(26)27/h1-6,20-21H,7H2,(H,18,22)(H,19,23)(H,24,25)(H,26,27) INCHIAUX=MLCMLUXWKDLUPU-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292412 SCANS=10607 63.63921 1666.869995 71.684723 1562.790039 80.050171 21894.490234 81.034103 2284.850098 86.09697 3819.51001 92.550461 10172.679688 95.037216 9392.709961 96.717979 1716.410034 101.649406 1870.369995 105.067993 1846.609985 106.029343 12107.269531 106.06498 2178.669922 108.044777 87482.109375 108.050873 1356.060059 110.060593 14363.679688 115.086906 3087.129883 115.116074 2068.790039 120.044403 3862.23999 121.293121 1781.52002 122.06028 4398.129883 126.055122 19756.769531 129.102585 7633.810059 130.028809 4834.709961 132.044373 17152.150391 134.024155 4246.02002 134.060059 7158.609863 136.039383 637170.125 137.023682 2187.22998 148.038849 10806.049805 150.055161 19894.880859 151.038864 17527.800781 152.034286 136524.859375 152.071716 2591.219971 154.037186 3555.399902 154.04982 74027.023438 160.0392 29311.070312 162.018585 225452.4375 176.034164 50527.898438 178.04985 492768.96875 180.029007 26971.130859 194.044281 15893.660156 196.060394 4177.790039 198.05629 2612.77002 204.02916 359522.71875 222.01741 4041.110107 222.039581 112136.882812 240.05191 2593.76001 243.076111 3071.810059 253.060699 3991.909912 265.061462 2772.73999 269.056335 4108.819824 271.041077 3232.97998 271.071198 171367.21875 276.578033 2168.100098 281.167908 4112.470215 289.081604 28242.410156 293.056335 3244.26001 295.070709 6750.569824 296.05603 3436.820068 297.051025 8558.169922 313.082275 15350.570312 315.027832 3743.469971 315.06131 42851.820312 321.051544 3113.459961 331.092255 268702.6875 339.060699 21086.109375 357.071533 239596.859375 375.081543 21537.140625 375.179657 6691.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016292414 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Suberic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C22H24N2O8/c25-17-9-7-13(11-15(17)21(29)30)23-19(27)5-3-1-2-4-6-20(28)24-14-8-10-18(26)16(12-14)22(31)32/h7-12,25-26H,1-6H2,(H,23,27)(H,24,28)(H,29,30)(H,31,32) INCHIAUX=HTQNFRZSVOVPDB-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292414 SCANS=10608 51.747921 15762.830078 55.0187 29773.419922 55.055191 145808.703125 67.055069 132008.265625 69.070686 98261.179688 73.02861 22413.589844 73.322197 13977.240234 77.766533 14667.730469 79.05481 59027.851562 80.050194 95048.429688 81.070503 38440.480469 83.086212 536311.875 84.109703 14017.639648 91.054802 80209.421875 92.551407 77927.703125 93.070457 284006.4375 95.037163 30018.099609 95.049767 55693.648438 95.086052 282301.25 97.065247 57914.261719 103.054031 32190.25 108.037552 24961.480469 108.044777 414076.21875 109.064941 24465.619141 110.060501 63591.949219 111.080849 558458.125 118.065788 20865.089844 120.044563 29673.660156 121.064987 195246.96875 121.072899 28271.679688 122.060417 32063.410156 126.055367 63777.101562 129.103012 17369.099609 130.065643 30507.359375 132.044495 97441.4375 134.023651 18980.439453 134.06015 65272.328125 136.039352 4312251.5 139.075455 966451.375 139.08432 11833.0 144.081024 21759.660156 146.023682 64799.558594 146.060226 175759.734375 148.0392 68501.742188 152.034241 900702.0 152.046707 33751.679688 154.036972 30003.240234 154.049927 899584.375 154.059586 16768.990234 156.080063 17279.169922 157.085907 147893.203125 158.059982 29312.429688 159.424301 17948.289062 160.039307 130006.203125 160.07605 21941.429688 160.112152 66656.523438 162.0186 98996.351562 162.054764 43082.039062 164.034241 132448.59375 170.059708 22595.580078 172.039764 44750.800781 172.075638 35230.210938 172.112137 148218.34375 174.054459 53706.128906 174.09082 18414.400391 176.034241 307863.09375 176.585327 17691.830078 178.049698 80628.460938 179.057449 28728.039062 180.029694 107104.070312 182.096207 22257.259766 184.112366 59021.910156 185.082031 18290.699219 186.055099 35561.210938 186.09166 28079.740234 188.034286 24409.810547 190.050369 114833.796875 192.066452 30845.669922 200.071045 21168.279297 200.106964 270313.71875 202.12262 447371.90625 204.065933 38395.351562 204.102829 49805.960938 210.091415 38425.660156 212.118256 180349.71875 228.07811 28572.349609 228.10173 1164312.875 230.117889 38898.300781 232.097427 22528.240234 246.112366 2022068.75 256.096344 356434.90625 259.46933 19079.359375 264.122894 732626.875 271.071228 153139.421875 274.107208 1970594.625 281.250793 20423.960938 289.08197 157614.171875 291.247101 22728.289062 292.117706 12035553.0 292.185608 68177.546875 292.203705 27209.189453 325.081116 43886.929688 391.128021 169012.09375 409.139313 759924.375 409.193542 37420.429688 427.149658 312875.09375 445.159393 25644.099609 468.349579 22782.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016292416 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Suberic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C22H24N2O8/c25-17-9-7-13(11-15(17)21(29)30)23-19(27)5-3-1-2-4-6-20(28)24-14-8-10-18(26)16(12-14)22(31)32/h7-12,25-26H,1-6H2,(H,23,27)(H,24,28)(H,29,30)(H,31,32) INCHIAUX=HTQNFRZSVOVPDB-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292416 SCANS=10609 55.01865 3253.969971 55.05521 22228.210938 67.055077 11103.400391 69.070557 6714.049805 69.630913 2206.030029 79.054863 8753.019531 80.050171 26202.720703 80.619904 1867.23999 81.070396 4750.660156 83.086243 56034.800781 91.05481 8476.69043 92.050049 2147.360107 92.551514 11153.320312 93.070534 27415.710938 94.065613 3943.129883 95.036972 11441.799805 95.049629 5048.25 95.086067 16591.970703 97.065147 3506.379883 103.054321 4433.140137 108.044838 97777.0 109.065002 3873.459961 110.052727 2971.949951 110.060478 71361.789062 110.066277 1324.560059 111.044151 3886.419922 111.080849 38345.140625 120.044357 3015.659912 121.065048 21760.189453 122.060303 11787.5 126.055183 28592.349609 129.102493 13567.849609 130.105988 2549.429932 132.044205 5788.72998 134.060104 9128.099609 136.039383 1097191.875 136.060638 7767.589844 136.067062 3318.340088 137.042618 5302.240234 137.05925 2707.179932 139.075363 51996.488281 144.08165 2201.860107 146.022827 2427.25 146.060104 15829.980469 148.039322 7048.560059 148.076126 3591.02002 150.054993 3037.51001 152.034332 48034.398438 154.049927 54510.75 157.086304 9738.400391 158.095734 2550.590088 160.039261 10778.519531 160.075912 3840.620117 160.112396 4362.02002 162.018692 17440.679688 162.054947 9856.429688 164.034348 18917.919922 166.050018 2932.909912 172.075867 5767.02002 172.112183 11458.450195 174.053772 2354.209961 174.091003 6352.810059 174.159866 3112.23999 175.096771 3868.370117 175.162567 2616.179932 176.034271 26887.720703 178.04982 34915.96875 179.057587 3983.669922 180.028778 6088.5 182.097473 2112.27002 184.075974 2736.699951 184.111923 4261.100098 186.091034 6631.189941 188.034103 5428.290039 188.107788 3104.540039 190.049866 114462.867188 190.067368 3990.47998 193.09697 4858.799805 194.100891 3917.610107 200.069733 2403.469971 200.107178 27322.560547 202.085953 5265.759766 202.105408 3557.959961 202.122864 36346.460938 203.081314 2314.949951 204.065552 4793.970215 204.101746 7651.950195 210.091095 6277.709961 212.118561 13418.089844 216.02948 8950.040039 218.08168 3408.629883 218.117188 3337.580078 228.10173 85949.867188 228.124817 2286.98999 230.080231 2858.52002 230.117813 16173.589844 232.096863 4164.620117 238.1539 2443.929932 239.158127 4640.540039 246.112442 198581.0625 253.061584 13159.620117 256.09668 93432.65625 264.123138 43416.808594 271.07132 233487.21875 274.1073 143419.890625 289.081818 199477.265625 292.117767 594641.375 307.071564 3127.98999 310.194153 3400.969971 313.081329 24803.789062 325.051636 2487.290039 325.081543 121715.976562 339.134583 2556.530029 353.150299 2552.659912 363.132111 4770.129883 365.14978 2977.570068 380.75238 2482.159912 381.144043 31487.089844 391.076874 4080.080078 391.128723 168071.1875 391.181 2445.97998 409.139343 511001.03125 427.150238 129848.9375 427.210175 4129.870117 445.231781 2454.850098 447.054932 2621.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016292418 PEPMASS=462.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Suberic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C22H24N2O8/c25-17-9-7-13(11-15(17)21(29)30)23-19(27)5-3-1-2-4-6-20(28)24-14-8-10-18(26)16(12-14)22(31)32/h7-12,25-26H,1-6H2,(H,23,27)(H,24,28)(H,29,30)(H,31,32) INCHIAUX=HTQNFRZSVOVPDB-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292418 SCANS=10610 55.055141 13020.450195 60.815239 1901.439941 67.054916 8595.660156 69.070633 6816.879883 74.820343 2294.469971 79.054863 6304.390137 80.050102 11162.969727 80.929626 2072.419922 81.070328 3646.120117 83.081337 2338.199951 83.086182 34725.238281 86.097038 4966.080078 89.060516 2892.02002 91.054817 5903.589844 92.55146 4785.240234 93.070602 17859.769531 95.036926 8118.799805 95.049553 4003.75 95.086098 12602.089844 96.623993 2378.040039 97.06498 3684.360107 103.054771 2298.47998 108.044792 47367.320312 109.065193 4513.580078 110.060463 49481.441406 111.044594 2471.030029 111.080811 30066.580078 112.076263 4322.640137 120.044868 2864.030029 121.064751 12302.44043 122.060097 9209.080078 123.091522 3581.110107 126.055428 11950.929688 129.102371 24940.279297 130.086288 2412.060059 132.044846 4563.040039 134.059937 4521.22998 136.011368 3414.350098 136.039352 746179.25 136.060135 4263.149902 139.075455 39170.179688 144.081039 2587.98999 145.049316 6440.660156 146.059738 10554.110352 148.039673 2923.550049 152.034225 25466.75 154.049896 32483.419922 156.149109 2875.300049 157.086044 6142.009766 159.065704 2676.949951 160.11232 3213.48999 162.018173 17740.630859 162.055054 7471.720215 164.033813 15257.700195 172.076035 3647.870117 172.112366 8834.830078 174.054977 2383.870117 174.091766 3644.290039 175.097015 2866.379883 176.034515 14832.240234 176.070633 3763.820068 178.049744 29168.589844 180.029327 3975.810059 185.084 2272.429932 186.090973 3659.100098 188.034897 3500.909912 190.049881 70904.0 192.066147 2916.48999 200.107056 16011.5 202.086151 2801.090088 202.122787 27280.279297 204.066132 3972.129883 204.102097 6486.459961 210.090851 3800.120117 212.070084 2180.72998 212.118301 7209.160156 216.029846 4338.660156 217.069916 5981.879883 218.083252 2370.709961 218.118622 2664.360107 225.06546 2274.330078 228.101578 62216.75 230.082596 2159.810059 230.117096 13264.94043 232.096176 3385.419922 236.093582 2237.129883 244.095718 2686.629883 246.085739 2202.629883 246.112274 148012.828125 246.13826 4471.790039 247.079529 2317.860107 248.127777 2691.929932 250.10495 2345.600098 253.060486 8749.330078 256.096649 68017.492188 262.277374 2737.449951 264.122711 29718.990234 271.041351 4400.649902 271.071136 197776.75 274.084198 1740.910034 274.107086 114809.796875 278.102783 5632.279785 289.081665 187824.109375 292.117676 504139.96875 307.13736 4829.910156 309.140991 6166.109863 313.081604 25239.660156 325.081635 97010.90625 346.149445 16373.110352 359.158905 2328.189941 363.13324 3278.399902 365.148285 5482.640137 381.144135 22060.009766 391.07724 4891.370117 391.128693 129017.976562 391.203857 20653.0 409.139221 727506.9375 409.251007 4791.580078 417.202057 11226.94043 427.08963 3859.389893 427.149933 164997.046875 427.209106 3843.5 445.160278 4620.649902 453.470306 2465.01001 453.536621 2758.850098 462.258453 20808.089844 462.325439 4846.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016292420 PEPMASS=389.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Succinic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C18H16N2O8/c21-13-3-1-9(7-11(13)17(25)26)19-15(23)5-6-16(24)20-10-2-4-14(22)12(8-10)18(27)28/h1-4,7-8,21-22H,5-6H2,(H,19,23)(H,20,24)(H,25,26)(H,27,28) INCHIAUX=QYJAGTXZWDLGCT-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292420 SCANS=10611 50.590519 1899.709961 54.510441 3152.77002 55.016602 2685.350098 55.018688 12362.570312 56.866131 2182.080078 59.012981 2995.189941 71.234413 2078.600098 73.029099 7455.180176 74.832497 2248.110107 80.045807 3663.939941 80.05014 43817.671875 86.096733 4277.859863 91.055054 5222.259766 92.551987 10465.370117 95.036903 8125.259766 96.044792 4830.5 101.023804 25848.109375 106.028969 4059.01001 106.058701 4143.22998 106.065613 59395.269531 108.037529 5888.310059 108.044792 112481.367188 110.060463 31824.429688 115.667084 2593.679932 118.065781 2678.120117 119.034012 2650.159912 119.049118 5903.790039 120.044357 13127.639648 122.060097 6061.169922 123.092117 5194.029785 126.054916 18110.519531 129.102386 16957.300781 132.044662 26885.150391 133.363739 2618.98999 134.024231 5447.200195 134.060074 58287.25 136.039352 682425.4375 136.074417 3187.209961 137.023697 4065.310059 144.044312 3910.48999 146.059784 7869.790039 147.043976 4333.169922 148.039383 44293.96875 152.034256 97719.1875 154.049438 20133.300781 162.01857 14114.120117 162.054932 181014.25 164.070465 33977.851562 166.049973 12903.94043 172.039108 17557.980469 174.055298 8093.5 176.034058 18907.599609 180.029449 3316.659912 183.51889 2786.689941 190.04985 253058.21875 192.065475 98908.09375 202.061249 10969.330078 208.060104 34217.550781 217.98793 3471.310059 218.000641 9021.169922 218.010925 4136.790039 218.044739 1289160.5 218.088287 8319.490234 224.164841 3024.209961 236.006927 6815.200195 236.055222 1419334.0 236.105072 9871.629883 271.071289 47030.191406 289.081696 181033.8125 307.070343 5889.529785 318.212891 4202.990234 325.081604 105925.929688 343.091858 3358.02002 348.074646 5039.439941 348.340332 2553.98999 353.076752 100303.476562 366.085114 8275.030273 368.774353 2696.719971 371.087006 606908.9375 389.098602 12364.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292422 PEPMASS=389.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Succinic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C18H16N2O8/c21-13-3-1-9(7-11(13)17(25)26)19-15(23)5-6-16(24)20-10-2-4-14(22)12(8-10)18(27)28/h1-4,7-8,21-22H,5-6H2,(H,19,23)(H,20,24)(H,25,26)(H,27,28) INCHIAUX=QYJAGTXZWDLGCT-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292422 SCANS=10612 54.51038 87500.460938 55.018661 225292.46875 55.021061 29314.939453 59.012989 82764.476562 65.412804 35047.421875 68.330498 32873.0 71.371513 30557.789062 80.045883 43702.230469 80.050194 564076.0625 90.67218 40453.25 91.054619 88736.75 92.549583 135873.390625 96.044861 34729.378906 104.049507 42545.621094 106.029488 58987.761719 106.065498 1070437.5 108.037552 74724.21875 108.044777 1357084.5 110.060493 231385.3125 113.227783 38193.578125 118.065933 62649.070312 119.049622 104922.960938 120.044647 204530.28125 122.060066 95511.96875 131.639206 39101.511719 132.044556 728514.8125 134.024506 139880.46875 134.060135 1071432.125 136.039307 1993147.125 136.074493 60373.859375 137.023605 64301.519531 144.044174 71586.9375 144.320984 36691.121094 146.060135 218111.53125 148.039246 1062877.0 150.055496 45902.769531 152.034225 1843759.0 154.038757 38247.671875 154.050079 220564.15625 162.018829 82382.273438 162.054916 3299729.5 164.070786 661089.5625 166.049988 227359.984375 172.039169 259232.921875 174.055008 173289.375 176.034424 326620.59375 179.014709 41048.511719 180.028671 72744.75 190.049835 5115399.5 192.065491 3217890.25 202.061295 256336.109375 208.042953 64294.859375 208.060501 615890.625 217.988098 85983.921875 218.00087 204099.8125 218.009766 177564.421875 218.044724 32996198.0 218.079834 192026.140625 218.088593 237861.0625 218.100922 89893.539062 236.005539 206524.84375 236.016632 199921.34375 236.055206 37500540.0 236.105072 246888.734375 265.818451 43611.960938 279.408234 43192.160156 335.064636 94240.9375 351.439392 47057.570312 353.076538 183990.546875 371.086243 127390.046875 399.654785 39098.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016292424 PEPMASS=406.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Succinic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C18H16N2O8/c21-13-3-1-9(7-11(13)17(25)26)19-15(23)5-6-16(24)20-10-2-4-14(22)12(8-10)18(27)28/h1-4,7-8,21-22H,5-6H2,(H,19,23)(H,20,24)(H,25,26)(H,27,28) INCHIAUX=QYJAGTXZWDLGCT-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292424 SCANS=10613 50.52327 1672.619995 51.319031 1564.709961 52.17712 1852.280029 54.39632 1607.560059 54.570061 1768.290039 55.01894 5262.080078 58.0658 5991.370117 66.654137 1881.97998 68.443657 1820.099976 72.422394 2110.73999 73.029007 8252.889648 80.050087 28562.089844 80.875832 1938.800049 84.044983 2456.169922 86.097 32642.910156 91.054817 2165.110107 92.548752 7522.839844 92.555077 6710.120117 92.770378 3369.870117 95.037048 9755.990234 101.023773 39540.988281 104.049652 3213.800049 106.065567 25730.859375 108.038872 1713.119995 108.044769 93678.726562 108.050949 1729.75 110.06041 37061.449219 119.049568 2853.850098 120.04451 7443.629883 126.055229 21645.019531 129.102295 3960.77002 132.044403 13375.610352 134.024887 2385.810059 134.06015 35229.988281 136.039337 869610.3125 136.060867 6075.180176 144.044418 3589.350098 146.060379 5318.660156 146.169525 2527.100098 147.043335 3631.370117 148.0392 25580.830078 152.034286 41972.578125 154.049911 17794.25 162.018707 12526.009766 162.05484 106807.648438 163.868042 2016.51001 164.070755 26876.359375 166.050049 9867.839844 172.038727 10980.919922 174.055557 6556.709961 176.034729 10318.599609 190.03212 4801.959961 190.049881 175503.484375 190.067429 5636.379883 191.04567 12449.990234 192.065659 20112.960938 202.061386 3696.129883 208.060028 14182.389648 218.028671 14460.780273 218.044693 740396.1875 219.076126 4546.490234 236.055176 449074.03125 244.071426 3914.620117 259.082855 2731.129883 271.071198 61142.660156 287.077576 2616.610107 289.057129 8656.360352 289.081635 408634.15625 307.068481 5007.02002 315.109772 12073.209961 325.081543 155050.296875 333.118683 23468.390625 343.091827 7868.740234 343.139862 14783.110352 353.076447 127594.117188 361.149994 63415.28125 371.087128 1383993.125 371.183441 8273.240234 372.482819 2308.070068 388.197754 6979.459961 389.02063 2880.939941 389.097473 118955.742188 389.149292 2966.169922 406.114807 3170.360107 406.209045 26432.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016292426 PEPMASS=571.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Heptadecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C31H42N2O8/c34-26-18-16-22(20-24(26)30(38)39)32-28(36)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-29(37)33-23-17-19-27(35)25(21-23)31(40)41/h16-21,34-35H,1-15H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41) INCHIAUX=QJIBWWZDCXADQG-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292426 SCANS=10614 51.745331 2728.76001 53.003231 3569.669922 55.055149 71728.078125 57.034481 3835.919922 57.070831 20786.769531 57.47419 5103.709961 59.475311 5685.290039 61.476429 7483.459961 63.3619 3129.379883 65.039177 6073.669922 67.055061 96105.976562 69.070686 116030.273438 71.086311 9102.879883 72.392647 3156.330078 76.876938 3500.209961 79.054939 35531.480469 80.050148 51631.679688 81.070549 163240.46875 83.049637 6154.52002 83.081261 7218.160156 83.086197 103945.296875 85.101929 6011.77002 87.681343 3282.51001 91.054626 17331.160156 92.049789 4608.629883 92.551842 8411.05957 93.070473 56892.828125 94.06543 8608.110352 95.037064 17555.570312 95.049622 7913.049805 95.08606 189015.78125 95.092239 7378.77002 97.06546 19187.470703 97.101646 63908.308594 101.023338 3098.25 101.833031 3403.77002 104.562309 9480.889648 105.070251 13932.160156 106.065491 10775.05957 107.048866 6640.069824 107.085777 43936.570312 108.044762 199431.328125 109.10157 77079.15625 110.060333 56487.761719 111.080757 10725.919922 111.116997 16958.699219 118.065277 16556.470703 119.085632 10061.879883 120.044563 11959.839844 120.080902 11696.259766 121.101334 53660.78125 122.060242 53778.101562 123.082413 6115.390137 123.091927 95624.5 123.116997 40902.859375 125.096291 6066.370117 126.055107 40690.941406 129.102249 5951.259766 130.065598 5623.049805 131.049377 4443.649902 131.085266 5807.410156 132.04451 44187.199219 132.08139 8552.889648 133.101044 11915.820312 134.022476 4756.459961 134.060043 41490.0 134.612396 3590.659912 135.116699 36314.140625 136.039307 1530479.75 136.060654 12960.299805 136.07431 22516.490234 137.132568 18583.269531 138.054932 16014.769531 139.11145 6340.910156 144.080566 10901.919922 145.064285 6046.839844 145.100845 7999.310059 146.023926 22336.900391 146.059921 68770.226562 147.044266 3894.169922 147.068314 3956.429932 147.116806 13922.700195 148.039047 31564.080078 148.075562 41038.570312 149.132431 19091.460938 150.055023 24006.630859 151.148376 4752.549805 152.034164 127533.203125 154.04982 396825.53125 156.081253 6123.830078 157.824142 4381.490234 158.05986 8044.950195 158.096085 7351.790039 159.115936 5883.339844 160.039261 75390.601562 160.075363 34613.820312 162.018646 10369.150391 162.055008 96987.84375 162.091415 6799.669922 163.148529 6833.939941 164.034042 98388.757812 166.049835 67276.882812 170.059738 5762.569824 170.095795 5760.640137 172.039291 12729.759766 172.075439 7387.240234 174.054916 83159.9375 174.091263 8823.089844 175.039124 5622.629883 176.033966 4801.700195 176.070312 17561.900391 178.049728 193624.359375 178.065567 4663.319824 179.057648 8141.850098 180.02887 42215.078125 180.065125 31013.060547 184.075287 10123.849609 186.055222 8383.450195 186.091553 12986.719727 188.034409 30533.830078 188.070602 47427.140625 188.106781 7356.830078 189.0784 4220.720215 190.049789 539404.1875 190.085861 6984.209961 192.047745 6401.25 192.065414 124042.65625 197.060059 3866.860107 198.054962 9903.160156 198.091476 5671.370117 200.034271 67702.601562 200.070633 14913.290039 200.10762 5735.560059 202.049881 90944.710938 202.086594 22766.199219 202.123993 4717.049805 204.065506 216801.09375 206.081207 15920.120117 208.05899 6495.5 214.049408 16552.640625 214.086227 16002.480469 214.122147 5931.620117 215.094131 5251.109863 216.065414 417775.75 216.100555 10207.679688 218.08075 22496.199219 219.211151 14583.139648 220.097015 14292.959961 222.075912 18760.310547 225.064041 4551.790039 226.048798 7834.089844 228.065155 47455.421875 228.102127 10351.330078 229.110229 4958.189941 230.08168 28216.380859 232.097534 12403.080078 234.111252 6529.350098 236.09082 17701.589844 237.220673 20000.849609 242.08075 11197.320312 244.097778 17892.970703 246.112274 6957.189941 247.204681 4049.870117 250.106766 23403.630859 253.061127 7466.910156 256.096436 12364.639648 260.129028 8302.519531 263.19989 5496.609863 264.122986 20737.810547 265.21579 9158.950195 270.112183 7103.589844 271.071106 78804.382812 274.143616 8379.209961 278.138947 11448.009766 288.160767 11286.129883 289.081665 65887.46875 292.155396 8738.759766 294.21701 4002.51001 300.160553 4946.899902 306.170197 10879.990234 310.252869 11107.719727 312.234711 5368.490234 314.173828 4211.870117 316.18985 5281.029785 320.186188 10721.219727 326.247986 20100.980469 328.263123 66813.679688 334.200226 7033.439941 336.232269 10239.669922 338.246979 4877.160156 354.198578 10121.540039 354.242401 252964.328125 364.227295 14684.620117 364.619293 4093.810059 372.204468 7550.899902 372.253021 339117.0 372.302856 5671.629883 380.221497 5154.009766 382.134888 5502.75 382.237396 781413.25 390.263397 112686.90625 398.23642 4541.509766 400.248077 892365.375 418.141235 25652.759766 418.165253 14225.570312 418.258484 3609059.75 418.351685 21329.210938 418.374969 24626.0 418.407837 8207.450195 419.262817 6553.069824 451.416199 4059.629883 489.27478 6921.620117 491.348755 5731.169922 499.257812 16879.179688 507.283783 8082.180176 517.27002 108136.023438 535.279907 134323.40625 553.291016 145150.640625 571.301697 7382.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016292428 PEPMASS=588.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Heptadecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C31H42N2O8/c34-26-18-16-22(20-24(26)30(38)39)32-28(36)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-29(37)33-23-17-19-27(35)25(21-23)31(40)41/h16-21,34-35H,1-15H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41) INCHIAUX=QJIBWWZDCXADQG-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292428 SCANS=10615 55.055 7245.419922 57.070721 2047.780029 57.474281 7149.779785 59.475521 11360.030273 61.47662 11877.259766 65.000557 1934.800049 65.377434 2344.889893 66.34877 1906.170044 67.055077 16302.099609 69.070862 13607.480469 71.086388 2120.080078 79.054832 8475.610352 80.050133 12255.179688 81.070686 19007.689453 83.086197 16080.150391 86.097069 6419.819824 91.054771 2499.550049 92.551147 24281.419922 93.070312 9726.370117 95.037102 4413.649902 95.086067 26438.089844 97.065117 3436.0 97.10157 10583.480469 107.085899 8770.330078 108.044739 45544.699219 109.101547 12916.639648 110.060333 17002.619141 111.117104 4227.620117 119.086159 2721.959961 121.101288 6544.77002 122.060333 8895.769531 123.117477 6168.240234 126.054863 10426.009766 129.102676 3075.350098 132.044052 3651.820068 134.060303 5936.97998 135.116379 7970.669922 136.039337 436185.0625 136.074326 2685.409912 138.05481 3102.320068 146.060196 7292.620117 147.115936 2971.429932 148.039139 5877.970215 148.075623 6689.609863 149.132416 4814.580078 150.05484 4617.959961 152.034515 14341.570312 154.049973 23586.740234 160.039871 5621.459961 160.075714 4832.720215 162.018524 2652.050049 162.054947 22727.039062 164.034393 14813.80957 166.050705 6080.990234 172.040115 3188.429932 174.055145 15202.089844 174.090454 2768.810059 176.070297 4028.939941 178.049805 43211.589844 180.066162 4371.379883 186.091476 3389.850098 188.035004 3883.120117 188.070511 5470.640137 190.049896 132287.0 190.067429 4371.290039 192.066238 11339.080078 193.061386 3353.370117 200.034149 9481.030273 200.069901 3442.959961 200.104965 2913.290039 202.050201 10742.05957 202.0867 7932.709961 204.06517 23752.800781 206.081909 2970.77002 214.050446 3620.040039 214.08577 2982.709961 216.029587 9476.070312 216.065628 37599.488281 216.102112 2842.709961 218.080536 5177.319824 219.076279 3787.959961 228.065582 5401.22998 230.080307 4076.969971 244.09668 3225.159912 253.059525 11084.990234 271.071167 55719.101562 273.088074 2900.030029 289.081635 108329.117188 289.114716 4050.26001 325.08075 4170.080078 328.263062 4837.200195 354.243286 25031.720703 364.225708 4721.720215 372.253632 44604.050781 374.269379 7311.47998 380.222321 8231.179688 382.237579 321123.65625 390.264221 9386.349609 398.229004 3256.399902 400.248199 367702.21875 404.244507 3486.459961 417.055145 5014.330078 418.258606 354298.40625 433.276215 6944.77002 434.278992 5865.310059 435.065094 6777.790039 435.28537 12792.549805 489.273895 6786.600098 499.26059 5062.839844 517.269897 135243.125 535.280273 204120.390625 543.343506 21538.699219 553.290771 224262.125 553.359314 2587.649902 570.387878 3853.639893 588.401001 61541.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016292430 PEPMASS=557.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Hexadecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C30H40N2O8/c33-25-17-15-21(19-23(25)29(38)32-22-16-18-26(34)24(20-22)30(39)40)31-27(35)13-11-9-7-5-3-1-2-4-6-8-10-12-14-28(36)37/h15-20,33-34H,1-14H2,(H,31,35)(H,32,38)(H,36,37)(H,39,40) INCHIAUX=IVRTWJUBLVQEMH-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292430 SCANS=10616 51.950401 13894.870117 52.951328 16877.960938 53.039711 17230.589844 53.116928 15787.860352 53.988529 14938.669922 55.055191 132964.671875 55.91684 28774.019531 57.07074 35338.75 57.917992 40688.488281 59.647541 15051.330078 59.91914 47285.648438 63.170891 21160.449219 67.055153 222750.515625 69.067818 19548.449219 69.070732 246115.828125 71.086273 20761.740234 79.054909 143015.5 80.050171 114894.65625 81.070633 325558.59375 81.314346 16256.0 83.086281 206102.96875 85.443832 17342.310547 87.236183 17333.089844 90.43895 15593.110352 91.054764 54865.359375 91.386864 16081.879883 92.552269 67773.421875 93.070488 133519.78125 94.933144 19331.029297 95.037193 43610.621094 95.049599 20397.289062 95.086098 454659.15625 97.065247 57093.238281 97.101677 150780.84375 101.058777 38177.621094 105.070312 37590.300781 106.065849 21433.949219 107.08606 111019.578125 108.037537 30702.150391 108.044853 534004.8125 109.101517 261147.0625 110.060417 132926.640625 111.080841 32934.0 111.117111 50376.949219 118.065239 43309.828125 119.085632 26508.449219 120.044388 32620.650391 121.101418 157965.4375 122.060188 156591.671875 123.117203 126565.34375 125.095413 22422.380859 126.05497 104555.609375 129.102325 38173.121094 130.065369 34818.238281 132.044693 86992.15625 132.081253 22777.630859 133.101059 36943.628906 134.060135 72997.257812 135.117096 86506.742188 136.039368 4514587.0 136.074463 45044.058594 137.132721 29689.089844 138.055923 20997.289062 144.080673 33514.53125 146.023849 73526.796875 146.06012 156149.484375 147.116837 20037.150391 148.039001 93472.546875 148.07576 105052.21875 149.13295 57087.140625 150.054947 39789.269531 152.034149 315372.09375 154.037201 36687.519531 154.049942 924652.625 154.063049 27229.830078 158.059769 27600.470703 160.039429 132998.046875 160.075836 84676.820312 162.018387 27464.509766 162.054977 240266.1875 164.034103 211698.359375 166.049957 160886.5625 172.039307 53101.230469 172.075134 33432.589844 174.054779 318586.21875 174.091644 38874.121094 176.070908 58174.878906 178.049835 515469.5 179.057571 43292.679688 180.029312 130498.382812 180.06575 50240.421875 184.076218 22405.650391 186.091858 26218.449219 188.034348 72994.828125 188.070328 94983.34375 190.031967 28479.119141 190.049866 1447475.125 190.067886 26920.080078 192.065475 276411.78125 198.055054 22717.220703 200.034225 158180.21875 200.071228 38545.019531 202.049591 250893.3125 202.086945 49475.730469 204.065781 563525.0 205.195374 42940.058594 206.079987 36063.609375 208.059464 21752.560547 214.050095 51304.339844 214.086777 57617.449219 216.065506 1121457.75 216.099625 29655.439453 218.081589 82934.0625 220.097595 35631.289062 222.076309 21791.650391 223.204285 37233.789062 225.06665 24049.75 228.06517 120589.90625 230.081467 83300.90625 232.09697 28905.800781 236.092087 43705.5 242.08223 45566.039062 244.095932 31348.980469 246.113022 35411.578125 250.107758 33492.578125 253.06131 40577.570312 256.096924 31928.890625 260.12854 30292.140625 264.123016 32360.869141 271.071716 251058.703125 274.14325 34994.539062 288.159821 30688.990234 289.081329 233218.546875 302.176575 22195.179688 312.2323 46474.648438 314.24826 169443.4375 340.195038 14612.120117 340.226929 758789.125 350.21109 56505.050781 358.237579 858464.5625 358.282379 43022.519531 360.25531 30527.220703 366.20636 40299.210938 368.221863 2503376.25 376.247467 361093.75 386.232391 3292155.75 404.133148 83547.960938 404.243134 12408146.0 404.331207 55320.730469 404.354004 86321.632812 465.450684 23385.599609 475.26059 43512.550781 485.242767 82665.640625 493.265717 29612.509766 503.253632 681261.125 521.264648 779546.375 539.274841 765938.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016292432 PEPMASS=574.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Hexadecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C30H40N2O8/c33-25-17-15-21(19-23(25)29(38)32-22-16-18-26(34)24(20-22)30(39)40)31-27(35)13-11-9-7-5-3-1-2-4-6-8-10-12-14-28(36)37/h15-20,33-34H,1-14H2,(H,31,35)(H,32,38)(H,36,37)(H,39,40) INCHIAUX=IVRTWJUBLVQEMH-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292432 SCANS=10617 50.894131 2324.27002 55.055092 7762.970215 67.055038 11878.360352 69.070587 9391.730469 69.571213 2101.300049 74.076393 2130.780029 79.054939 4327.819824 80.050179 18515.660156 81.070557 16632.529297 83.086243 5612.189941 83.690773 2100.070068 84.081177 2300.550049 86.096977 3604.709961 92.55262 12226.360352 93.070221 5526.859863 95.037323 13676.179688 95.086113 17922.529297 97.101677 5796.080078 98.110451 2054.0 98.12603 2228.330078 107.08609 5363.27002 108.037537 4236.859863 108.044769 64178.839844 108.975151 2109.330078 109.101463 8632.820312 110.060562 3681.459961 118.065918 2345.120117 121.101433 6450.410156 122.060387 4939.600098 123.117409 4007.570068 125.096336 2413.580078 126.055077 25314.210938 129.102051 2684.159912 134.060516 2764.590088 135.117233 5422.819824 136.017624 7324.910156 136.022797 4375.160156 136.039368 1019888.625 136.060745 7643.919922 136.074585 3975.77002 146.060486 6163.890137 148.075363 3986.070068 149.132751 3642.709961 150.054901 2583.679932 152.034698 12987.30957 154.050003 31279.699219 160.039551 5964.549805 162.055054 9086.959961 164.034317 8794.269531 166.0504 4768.180176 172.041702 2125.030029 174.055191 6010.919922 178.049408 22383.019531 180.029602 4101.839844 180.065033 3157.600098 188.070557 4386.390137 190.050003 56005.148438 192.065796 8858.009766 200.034042 7692.910156 202.049561 10967.969727 202.08699 3217.959961 202.957825 2676.52002 204.06572 25015.130859 205.195755 2762.73999 206.080917 2989.850098 214.086578 3105.98999 216.065445 39888.109375 218.081833 2772.350098 222.075729 2754.550049 223.205841 3682.310059 228.065613 4249.919922 244.097641 2747.969971 271.07132 40380.441406 289.081726 27142.580078 314.248016 3433.899902 315.003357 3205.110107 325.08194 2373.51001 340.227692 19359.960938 358.23645 36058.128906 368.185455 2865.620117 368.221649 133637.1875 368.268768 5226.109863 376.24881 15446.209961 386.178833 2480.620117 386.232483 165559.28125 386.307068 2842.399902 404.243103 439317.40625 503.252563 14372.009766 521.263977 25280.529297 539.275452 26693.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016292435 PEPMASS=459.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Azelaic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C23H26N2O8/c26-18-10-8-14(24-20(28)6-4-2-1-3-5-7-21(29)30)12-16(18)22(31)25-15-9-11-19(27)17(13-15)23(32)33/h8-13,26-27H,1-7H2,(H,24,28)(H,25,31)(H,29,30)(H,32,33) INCHIAUX=ZCBFJVYLXDYZDA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292435 SCANS=10618 55.01878 6695.339844 55.055168 22357.109375 66.707779 2485.25 67.051483 2918.120117 67.055054 42494.28125 69.070686 6288.669922 79.054947 29097.980469 80.050148 27646.490234 81.070503 34337.550781 83.050346 2632.48999 83.086151 16160.30957 91.054611 5785.279785 92.552673 15323.0 93.070328 9410.0 94.065613 3351.870117 95.037033 16487.449219 95.085899 13672.94043 97.10173 42291.078125 104.050056 3413.75 105.032898 3220.01001 105.070297 5546.709961 107.049522 4087.590088 107.08596 36791.441406 108.037552 5918.620117 108.04483 120309.25 109.101593 17788.660156 110.060463 87490.703125 111.044411 5150.660156 117.070587 4360.450195 120.044487 3233.27002 120.483871 2768.169922 122.060059 18628.289062 123.080673 9776.19043 125.096336 29636.939453 126.055199 27047.669922 129.102402 10382.620117 130.065186 2959.790039 132.044312 10194.150391 134.060196 11219.80957 135.080612 20255.720703 136.017593 9818.139648 136.022644 4145.899902 136.039352 1348291.875 138.055267 4726.910156 139.35582 3028.959961 146.060028 20836.830078 146.454468 2906.639893 148.039093 11327.610352 148.075668 6404.910156 151.040054 2940.149902 152.034225 48800.71875 153.042343 5178.720215 153.091217 12070.370117 154.049774 56993.019531 158.059631 4019.439941 160.039093 18044.550781 160.075546 5120.200195 162.018875 26293.150391 162.054947 18099.080078 164.034042 25469.199219 165.01825 3608.959961 166.050064 8868.790039 172.039154 4334.859863 172.075668 5845.370117 174.055206 10314.019531 175.039352 6300.549805 176.034119 12666.049805 176.07106 8271.759766 178.049744 69104.226562 180.028915 12961.910156 186.090988 6312.180176 186.12793 9663.650391 188.034378 7961.450195 188.106186 4042.909912 190.03215 5547.240234 190.04985 231364.328125 190.068039 4288.609863 192.065994 7004.620117 200.033966 3912.120117 200.107513 6500.549805 202.050369 3996.47998 202.085342 3645.469971 204.065155 20493.689453 206.08078 3622.209961 214.122421 25594.919922 216.029404 18586.580078 216.102036 3408.300049 216.138199 34241.46875 218.080994 5916.140137 218.117935 4617.450195 224.106781 7059.529785 225.065643 4154.419922 226.133484 11458.629883 242.11731 122481.15625 243.076889 3718.679932 244.131638 6896.080078 252.101929 11759.419922 253.06012 14465.780273 258.112488 8094.080078 260.128082 249193.375 270.112274 93550.710938 271.071167 118547.882812 273.087433 5051.0 278.138367 46308.429688 288.089569 5425.879883 288.122833 224628.328125 288.155487 6713.009766 289.081787 181956.65625 306.133392 545188.75 307.072083 8591.69043 313.082733 20688.060547 325.051453 2334.27002 325.081512 136114.90625 336.406921 3816.219971 377.149475 10153.629883 387.13559 6890.160156 395.159485 25437.5 405.144501 212019.046875 423.154846 712108.1875 441.165588 232038.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016292437 PEPMASS=459.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Azelaic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C23H26N2O8/c26-18-10-8-14(24-20(28)6-4-2-1-3-5-7-21(29)30)12-16(18)22(31)25-15-9-11-19(27)17(13-15)23(32)33/h8-13,26-27H,1-7H2,(H,24,28)(H,25,31)(H,29,30)(H,32,33) INCHIAUX=ZCBFJVYLXDYZDA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292437 SCANS=10619 55.01873 37989.808594 55.05513 276069.75 57.070789 43797.078125 65.322006 21765.529297 67.055061 628661.375 69.070702 55153.671875 76.532188 29827.929688 79.050713 29107.589844 79.054993 398982.5625 80.050056 120648.179688 80.098717 21247.609375 81.070587 363593.96875 83.049759 34956.0 83.086121 180832.484375 91.054688 65422.628906 92.549179 98699.570312 92.555481 35933.019531 93.070389 109657.453125 95.037117 59856.21875 95.086021 156609.640625 97.101723 388191.8125 100.246742 28470.169922 105.070236 52898.699219 107.049583 73821.796875 107.085968 541194.6875 108.044823 640468.25 109.065269 45247.21875 109.101624 383995.4375 110.060341 98410.117188 117.070099 66501.5625 120.044739 40748.191406 122.060127 34482.578125 123.080803 74492.140625 125.096397 401120.0625 126.055077 143435.515625 129.92897 20171.910156 130.065506 47455.03125 131.049454 26926.140625 132.04454 160706.328125 133.053223 29728.910156 134.023819 44446.949219 134.060165 101425.03125 135.080643 312186.125 136.039337 6709840.0 146.023499 142769.140625 146.060074 294947.25 148.039581 125885.890625 148.075653 41973.191406 152.034271 1150363.75 153.042328 26144.019531 153.091034 229970.671875 154.037186 48383.949219 154.049896 1280185.125 154.063263 36973.96875 157.065201 28517.089844 158.059937 52357.160156 158.09639 27349.769531 160.039398 335275.78125 160.075531 77901.273438 162.018402 205068.140625 162.054733 77406.1875 164.034149 286481.46875 165.018356 23633.019531 166.049957 101270.796875 170.09671 60142.820312 171.101212 34521.140625 172.039474 99256.007812 172.075394 50162.210938 174.054977 126466.367188 175.038437 52999.828125 176.034119 233086.0 176.069916 30083.910156 178.049606 242833.921875 179.057632 30395.119141 179.086273 37367.671875 180.0289 216656.46875 186.055069 92459.976562 186.091171 85079.351562 186.127716 199374.8125 188.070129 32631.490234 190.04982 528021.625 192.065613 90670.84375 196.112778 34553.738281 198.127472 50449.359375 199.098251 27547.259766 200.070984 41695.039062 200.106934 56113.871094 204.065308 166600.109375 214.088593 24582.349609 214.122681 368576.46875 216.138229 616694.25 218.081604 38653.390625 218.117172 49037.488281 222.075241 58812.960938 224.106781 95465.8125 226.134811 210284.484375 240.103836 26905.609375 242.117355 2550607.0 252.101852 72565.898438 253.060471 27895.460938 260.128052 2731404.5 270.112274 856701.3125 271.071625 191340.421875 278.138702 686238.875 288.089569 53713.738281 288.122803 2159495.25 288.156555 53931.121094 289.081635 251387.4375 295.134125 25865.759766 306.060547 118049.34375 306.074829 81594.40625 306.133362 15867502.0 307.13504 25268.720703 325.081726 116033.976562 387.13327 54025.210938 395.158997 40002.050781 405.144257 364802.65625 423.154755 1525707.375 441.165314 630301.25 459.175446 57133.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016292439 PEPMASS=481.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Azelaic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C23H26N2O8/c26-18-10-8-14(24-20(28)6-4-2-1-3-5-7-21(29)30)12-16(18)22(31)25-15-9-11-19(27)17(13-15)23(32)33/h8-13,26-27H,1-7H2,(H,24,28)(H,25,31)(H,29,30)(H,32,33) INCHIAUX=ZCBFJVYLXDYZDA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292439 SCANS=10620 51.460251 50566.480469 51.46257 2266.629883 52.917549 1662.069946 53.461411 49598.089844 53.463711 3905.330078 55.423969 1743.25 63.96521 2103.27002 71.724113 2231.639893 86.096626 3363.399902 92.548721 12368.269531 92.555313 8796.169922 120.287048 2509.550049 129.102234 13495.089844 136.038574 9861.419922 191.487854 2467.610107 328.115021 10283.030273 346.124695 8893.019531 401.146393 4887.5 419.100342 4074.889893 419.157532 92650.976562 437.167633 6151.629883 445.136749 23283.529297 463.147278 870759.3125 481.158051 832036.125 END IONS BEGIN IONS TITLE=CCMSLIB00016292441 PEPMASS=476.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Azelaic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C23H26N2O8/c26-18-10-8-14(24-20(28)6-4-2-1-3-5-7-21(29)30)12-16(18)22(31)25-15-9-11-19(27)17(13-15)23(32)33/h8-13,26-27H,1-7H2,(H,24,28)(H,25,31)(H,29,30)(H,32,33) INCHIAUX=ZCBFJVYLXDYZDA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292441 SCANS=10621 52.008862 3420.330078 52.86636 3170.550049 53.039661 3010.139893 55.055161 27042.099609 59.232128 3045.080078 67.055023 53908.050781 69.070686 6205.169922 79.054893 28128.880859 80.05024 23534.730469 81.07058 39158.101562 83.049423 4079.350098 83.086121 16508.820312 92.049911 4554.700195 92.551231 11696.919922 93.070374 12242.080078 94.06562 4375.580078 95.03717 18217.509766 95.085968 17171.009766 97.101761 40841.550781 107.085922 45866.550781 108.037537 6938.22998 108.044777 126060.90625 109.065689 3320.959961 109.101624 25680.789062 110.060501 92846.976562 115.053047 3381.23999 115.675598 3448.5 117.069977 5620.240234 120.045097 4669.009766 122.060158 15640.379883 123.080673 12478.730469 123.091087 6565.27002 125.096413 37816.851562 126.055344 33221.859375 132.044037 5132.700195 134.060547 9974.730469 135.080505 26610.300781 136.039352 1650926.875 136.060684 12686.919922 138.05481 10491.849609 140.436935 3530.959961 146.023987 6237.459961 146.060165 20667.75 146.51976 3352.370117 148.039185 7122.529785 148.076126 7390.950195 150.055115 5336.810059 152.034164 50941.570312 153.091217 12353.709961 154.049835 47848.089844 158.060272 6355.959961 160.039444 20221.810547 160.075317 9364.009766 162.01857 30961.060547 162.054916 31425.289062 164.033905 34285.039062 166.049622 12781.040039 170.09584 4846.939941 172.0392 6799.879883 172.075119 6922.290039 174.055313 18017.359375 176.034363 12247.780273 176.07103 10968.69043 178.049744 77262.898438 180.0289 12222.759766 186.054123 6710.209961 186.090897 8969.049805 186.127945 13233.240234 188.034363 11183.639648 188.070908 5446.370117 190.031677 5571.459961 190.049866 286464.28125 190.067581 6829.339844 192.065598 11473.30957 198.127228 4277.209961 200.033997 6637.990234 204.06543 20834.029297 214.08725 5861.790039 214.122162 31103.810547 216.029099 15260.269531 216.138153 40984.25 218.081024 5660.529785 218.117996 9456.889648 222.075745 6408.52002 224.106949 12126.570312 225.066269 6075.600098 226.133286 12344.860352 232.132645 6878.810059 242.11734 143976.328125 243.076675 4719.290039 244.13237 5512.97998 247.911285 4113.859863 252.102432 10145.549805 253.060257 27762.230469 258.111969 9177.780273 260.127991 276880.0625 270.112305 137571.125 271.071289 156992.3125 271.101318 4655.109863 273.088104 9369.769531 278.139008 37878.800781 288.090027 6907.97998 288.122864 262631.8125 288.155487 7423.97998 289.081818 272072.59375 306.133362 749741.1875 307.071259 14364.360352 311.826141 4096.379883 313.081512 26228.119141 315.060272 4604.009766 325.081512 204182.4375 337.081177 5465.060059 339.096161 6429.709961 377.150085 10686.490234 387.133942 11230.55957 395.160431 36680.660156 405.144531 258299.015625 423.154816 1565518.625 423.271454 9218.070312 431.218201 17495.810547 441.165588 477636.46875 441.229126 8127.450195 476.276459 27860.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016292443 PEPMASS=487.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H30N2O8/c28-20-12-10-16(14-18(20)24(32)33)26-22(30)8-6-4-2-1-3-5-7-9-23(31)27-17-11-13-21(29)19(15-17)25(34)35/h10-15,28-29H,1-9H2,(H,26,30)(H,27,31)(H,32,33)(H,34,35) INCHIAUX=SMHIXOKRMFIBPC-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292443 SCANS=10622 50.129688 36968.21875 50.13176 115607.203125 52.130379 29406.689453 52.13266 87632.851562 53.012539 29331.119141 53.806931 28919.720703 55.05513 130593.078125 56.59613 29645.019531 56.819839 29251.369141 57.070751 37212.53125 65.157516 35971.980469 66.5336 35733.980469 67.055054 438800.46875 69.067192 70110.421875 69.070686 858342.75 71.049782 41562.601562 71.086327 47613.601562 72.143356 35428.121094 77.265587 30726.789062 79.054817 376667.46875 80.050102 286943.96875 81.070572 455206.75 83.086212 235385.59375 83.539627 77327.046875 85.101921 42056.570312 91.05481 192737.828125 92.549026 110382.273438 92.555199 81546.640625 93.070374 674583.0625 95.037048 129211.742188 95.049637 64114.960938 95.086067 784225.5 97.065231 238999.859375 101.752472 34735.789062 105.070389 66636.929688 107.049629 143198.390625 107.085907 454664.53125 108.044701 1120610.75 109.101631 310716.21875 110.060219 223805.46875 111.080551 107548.578125 111.117249 102935.242188 117.070122 49992.039062 118.065338 47577.019531 119.086021 92613.226562 121.029266 45787.378906 121.101372 150017.609375 122.060089 183477.9375 126.055252 255114.3125 130.064346 66177.59375 132.044006 248983.140625 133.101013 128193.789062 134.060516 203297.09375 135.116898 768848.5 136.039307 11463812.0 136.074936 83258.15625 137.095993 140505.046875 138.05481 68391.476562 144.045166 43683.289062 144.080582 67225.023438 145.101074 111334.648438 146.023727 310029.40625 146.060135 386430.5 147.043976 46807.289062 148.039154 173486.390625 148.075333 151668.21875 150.054703 68570.117188 152.024826 26708.230469 152.034149 1649037.5 152.046463 51822.421875 153.127457 281269.78125 154.036957 64513.988281 154.04982 2182478.0 158.060303 94231.65625 159.067001 56962.859375 160.039215 569893.1875 160.075287 188008.796875 161.095734 61885.089844 162.01886 62330.089844 162.054825 801926.5 162.091187 61178.660156 163.111313 86767.523438 164.034225 414509.6875 166.05011 185902.3125 170.06076 44554.109375 172.039474 100154.492188 172.075867 167057.03125 174.054825 479876.53125 174.09137 117725.6875 175.039322 55330.550781 176.033875 106554.507812 176.070572 124650.296875 178.049713 494903.4375 179.056747 73836.203125 180.02916 257832.859375 180.065598 71309.992188 184.075928 99470.6875 185.257462 41700.039062 186.055573 101406.296875 186.091431 297810.625 188.034164 503073.59375 188.070602 146873.328125 188.107208 117877.953125 190.049881 1295139.875 192.065628 473373.09375 200.034332 421947.40625 200.070786 159837.109375 200.106537 111107.210938 202.049683 224261.078125 202.086288 190298.4375 203.058197 44113.210938 204.065399 1204869.125 206.505539 41443.160156 212.107117 71084.59375 213.113541 45900.429688 214.050079 115240.789062 214.085999 171158.6875 214.122711 42968.050781 216.065399 1404934.875 218.080688 180481.03125 222.075684 91650.21875 224.142136 51504.75 226.122131 67549.8125 228.065414 98754.203125 228.102173 66981.523438 230.080536 130101.226562 230.153778 65111.089844 232.096893 193561.171875 233.10379 42295.578125 236.091049 129659.882812 242.080399 61046.03125 242.153641 114397.1875 244.096695 55328.039062 244.169113 85422.273438 250.107391 65433.410156 252.138351 163578.1875 253.061401 120261.34375 254.153687 148109.359375 256.097473 42614.769531 256.133057 105620.726562 270.148651 995780.75 271.071228 281759.84375 274.142853 69462.34375 280.133667 117039.59375 288.126831 60045.890625 288.15918 1652411.125 289.081665 290877.15625 296.12738 49137.46875 298.143555 6471908.0 306.169739 1060590.125 306.204834 43574.550781 316.154053 10737628.0 325.080536 79788.476562 334.081909 210554.9375 334.164551 30373744.0 334.231018 136393.0625 334.247925 220042.34375 405.180481 100524.101562 415.164856 180595.78125 433.12738 37158.058594 433.175354 958329.5625 451.121338 62008.878906 451.186066 2355253.75 451.250488 87428.476562 469.196564 1838532.375 469.264282 61753.140625 487.199158 74953.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016292445 PEPMASS=487.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H30N2O8/c28-20-12-10-16(14-18(20)24(32)33)26-22(30)8-6-4-2-1-3-5-7-9-23(31)27-17-11-13-21(29)19(15-17)25(34)35/h10-15,28-29H,1-9H2,(H,26,30)(H,27,31)(H,32,33)(H,34,35) INCHIAUX=SMHIXOKRMFIBPC-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292445 SCANS=10623 50.129261 15595.820312 50.131721 67947.789062 51.777431 6345.27002 52.132912 49031.460938 55.01873 7764.720215 55.055038 17597.759766 55.319679 5081.830078 59.51683 5616.709961 67.055122 41975.300781 67.273071 6137.77002 69.070709 51878.761719 79.054817 36308.859375 80.050011 43625.808594 81.070602 39605.609375 83.049782 8069.620117 83.08622 15905.589844 90.376213 6003.040039 91.054764 19794.300781 92.55278 34670.578125 93.07058 53238.609375 95.03698 35838.921875 95.04969 9132.919922 95.086113 63636.140625 96.696419 7013.810059 97.065483 19328.210938 102.350067 8206.209961 105.070107 12109.379883 107.085693 40691.699219 107.885384 5904.049805 108.044823 230344.9375 109.101723 43949.929688 110.060471 102502.578125 111.080879 7745.450195 111.117332 9263.320312 121.101418 25099.25 122.060402 37358.070312 126.055107 55930.761719 130.065704 8597.980469 132.044449 10775.660156 133.101044 19867.359375 134.059723 16538.640625 135.116882 70749.0625 136.039368 2411944.0 136.060715 17875.210938 136.074051 10529.540039 138.054718 12733.519531 146.023712 16408.839844 146.059616 32679.400391 148.039337 18634.789062 148.075592 18497.730469 150.054794 11377.480469 152.034241 88626.617188 153.127441 22878.669922 154.049866 83670.96875 159.067566 10016.370117 160.039383 38848.03125 160.075867 22659.570312 162.018707 19936.800781 162.054733 101730.148438 162.091522 10534.370117 163.111572 8153.149902 164.03447 47957.769531 166.050522 9257.570312 172.039307 19479.289062 172.07579 16215.679688 174.054932 55230.871094 174.091339 14335.80957 176.07048 16248.009766 178.049652 134164.390625 180.029266 15029.669922 180.065033 8963.320312 184.075577 9681.540039 186.090851 17924.429688 188.034027 45807.53125 188.070618 22745.130859 188.10733 9400.94043 190.032303 16317.620117 190.037292 11769.080078 190.049881 538547.1875 190.06752 15359.360352 190.085648 8177.339844 192.065887 33282.128906 196.075333 8575.070312 198.055161 7768.950195 200.034317 23805.039062 200.070633 20716.240234 202.04982 14355.339844 202.086365 25505.869141 204.031754 7919.399902 204.065445 71815.226562 214.085892 33128.449219 214.121552 9218.19043 216.030441 46726.988281 216.065155 86608.1875 218.081818 21907.949219 220.096802 6895.899902 225.065552 10998.360352 232.095627 9815.299805 242.081436 8199.889648 242.153854 11620.139648 252.138168 14392.200195 253.060699 60839.320312 254.154526 18150.019531 268.133606 9818.070312 270.1492 74165.226562 271.071075 158631.703125 272.163879 12883.889648 273.087585 14637.759766 280.133606 16746.529297 288.15921 170006.6875 289.057129 5484.910156 289.081726 314429.34375 290.175659 13252.040039 295.072144 17610.759766 296.128571 10734.849609 298.143646 544929.5 306.111328 7773.0 306.168976 49815.570312 307.071075 24594.660156 314.139191 11635.110352 316.154205 985770.25 325.081421 99136.40625 334.164642 1115378.75 405.180298 51210.570312 415.164978 30030.779297 423.192291 52053.019531 433.175751 576396.375 451.186249 1365903.0 469.196899 944886.125 482.388794 7824.879883 505.155457 8525.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016292447 PEPMASS=509.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H30N2O8/c28-20-12-10-16(14-18(20)24(32)33)26-22(30)8-6-4-2-1-3-5-7-9-23(31)27-17-11-13-21(29)19(15-17)25(34)35/h10-15,28-29H,1-9H2,(H,26,30)(H,27,31)(H,32,33)(H,34,35) INCHIAUX=SMHIXOKRMFIBPC-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292447 SCANS=10624 54.575279 29355.900391 56.57645 28965.619141 60.24231 1703.060059 62.502522 1848.709961 63.23098 1473.27002 78.201637 1827.890015 79.454201 1787.349976 83.533417 1734.390015 87.803902 1672.280029 92.552406 22217.099609 115.95874 1950.859985 122.793053 2108.77002 136.439041 2181.699951 137.859131 1846.140015 186.09169 2291.139893 237.09903 2056.639893 245.379639 1753.030029 257.204773 2031.329956 356.145386 9405.509766 374.15564 3784.590088 429.17746 3299.409912 447.188599 58700.269531 449.835999 2360.790039 465.198151 3610.709961 473.168732 28616.410156 491.17868 559651.0 509.18927 545280.125 END IONS BEGIN IONS TITLE=CCMSLIB00016292449 PEPMASS=509.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H30N2O8/c28-20-12-10-16(14-18(20)24(32)33)26-22(30)8-6-4-2-1-3-5-7-9-23(31)27-17-11-13-21(29)19(15-17)25(34)35/h10-15,28-29H,1-9H2,(H,26,30)(H,27,31)(H,32,33)(H,34,35) INCHIAUX=SMHIXOKRMFIBPC-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292449 SCANS=10625 54.575329 12485.639648 56.576511 23605.300781 57.5009 1969.069946 60.386108 1676.709961 67.492638 1763.48999 86.096962 2814.870117 91.870934 1714.26001 92.548912 5679.669922 92.554947 3229.969971 129.102066 4731.72998 130.565948 1912.680054 132.7668 1951.790039 136.039597 14173.830078 138.861328 1853.969971 176.031693 4596.97998 177.466721 2051.149902 244.485626 1986.25 257.685486 4417.549805 302.742889 7107.169922 303.244843 2476.669922 312.154968 4125.910156 322.876129 2423.02002 329.159546 2448.23999 336.251221 2233.080078 338.137024 6873.089844 356.081421 2644.370117 356.146637 140865.3125 374.156372 5992.180176 447.190369 5467.939941 465.200928 10916.990234 473.169983 8949.389648 491.178741 243087.09375 509.189636 442803.0625 509.344788 11435.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016292451 PEPMASS=504.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Undecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C25H30N2O8/c28-20-12-10-16(14-18(20)24(32)33)26-22(30)8-6-4-2-1-3-5-7-9-23(31)27-17-11-13-21(29)19(15-17)25(34)35/h10-15,28-29H,1-9H2,(H,26,30)(H,27,31)(H,32,33)(H,34,35) INCHIAUX=SMHIXOKRMFIBPC-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292451 SCANS=10626 50.129189 9685.200195 50.131691 86428.21875 52.130211 9082.959961 52.132889 77585.929688 55.018761 3681.639893 55.055012 12321.419922 65.039413 5264.410156 67.055054 47753.148438 67.237083 3539.189941 69.070702 64315.621094 69.183739 3276.659912 79.054832 28242.650391 80.050232 43090.609375 81.070557 36017.730469 83.049683 8975.55957 83.08606 14110.290039 84.738792 4334.310059 85.065269 4342.410156 89.367729 3654.98999 91.054718 15273.929688 92.050583 4274.799805 92.553398 6863.850098 93.07048 54948.671875 94.065811 4933.77002 95.036957 23988.839844 95.086014 48130.640625 97.065163 18519.859375 105.070396 11334.69043 106.195587 4369.200195 107.085854 41973.519531 108.044823 198098.875 109.065247 4765.939941 109.101631 40914.328125 110.060493 105474.023438 111.080727 10068.419922 119.085602 8959.490234 121.101646 21032.070312 122.060249 43249.601562 126.054947 50903.230469 131.085785 6104.470215 132.044174 11622.419922 133.101013 16943.419922 134.060333 26376.550781 135.116882 62154.269531 136.039352 2431859.5 136.060715 19418.189453 136.074585 8552.049805 137.096573 7102.410156 138.055069 8034.779785 144.044449 5964.790039 145.064346 4465.310059 145.101517 8504.009766 146.023788 14771.830078 146.059937 37031.679688 147.044205 5192.259766 148.039185 19938.640625 148.075546 19269.439453 150.054321 10628.070312 151.111511 7052.290039 152.03421 77264.0 153.041962 4783.390137 153.127274 21615.550781 154.049774 69708.640625 158.060181 5333.600098 159.068542 5100.75 160.039352 22144.349609 160.075363 10304.269531 161.096252 4844.830078 162.018921 18020.710938 162.054932 97925.789062 162.09079 9758.0 163.112244 7809.450195 164.034149 46534.828125 166.04982 19055.650391 170.059677 7385.140137 172.039246 16366.709961 172.076004 13572.179688 174.054886 37308.429688 174.090607 10619.660156 176.035645 5340.990234 176.070557 9587.25 178.049866 116737.421875 179.057907 4870.350098 180.029297 9172.44043 184.001419 4912.709961 184.075195 9223.169922 186.055237 9162.75 186.091446 18185.939453 188.034225 39465.5 188.070786 16262.450195 188.107452 9639.110352 190.013321 8227.570312 190.049881 522857.09375 190.085464 6557.459961 192.065598 34052.070312 196.075638 6158.120117 198.054123 8227.379883 200.033737 29589.439453 200.071075 16714.419922 200.10675 6908.370117 202.050186 18638.529297 202.087173 20313.099609 204.065353 80895.203125 206.080917 12317.44043 212.070267 5522.819824 214.050293 5433.709961 214.086288 23121.550781 216.029556 57728.308594 216.065262 70282.398438 216.102371 6650.509766 217.143219 9947.570312 218.081512 19273.910156 222.076187 6568.22998 223.097702 5411.359863 225.066086 18527.830078 226.050903 5523.339844 228.065353 11294.219727 230.080963 11332.799805 230.117249 5560.290039 240.065109 4356.830078 242.117325 7567.109863 242.154037 18828.289062 244.097855 4716.850098 244.169174 8737.030273 246.110504 8133.089844 250.106155 6893.72998 252.138779 13724.650391 253.060333 58724.480469 254.119354 7108.310059 254.153427 17616.689453 255.051804 5814.589844 268.132507 5587.149902 270.1492 62995.230469 271.071228 194556.3125 271.101593 8219.150391 272.134033 4296.72998 272.163879 17651.359375 273.087067 16875.060547 274.141602 6609.330078 278.115967 4996.990234 279.076019 5224.129883 280.134674 21755.970703 286.143585 7866.629883 288.159332 190231.140625 289.081757 357707.875 290.17514 18354.570312 295.070892 7769.129883 296.128265 10619.719727 298.143616 487753.1875 306.169006 44535.980469 307.071533 15090.19043 313.081909 12963.139648 314.137634 12988.889648 316.154175 936045.0625 325.081696 103503.132812 334.164612 995185.75 342.13382 10429.629883 377.186951 7583.629883 391.165009 8141.109863 405.180206 52399.96875 409.174255 9313.650391 415.166138 33436.550781 423.191345 57277.179688 433.17569 536770.125 438.267303 5571.700195 451.186218 1638589.5 459.249847 33835.109375 469.196838 1497526.125 469.333496 13013.709961 504.30545 60515.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016292453 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Octadecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C32H44N2O8/c35-27-19-17-23(21-25(27)31(40)34-24-18-20-28(36)26(22-24)32(41)42)33-29(37)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-30(38)39/h17-22,35-36H,1-16H2,(H,33,37)(H,34,40)(H,38,39)(H,41,42) INCHIAUX=MOYBSOZCQIQAQX-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292453 SCANS=10627 53.039188 6496.02002 54.826611 6770.109863 55.01857 13471.240234 55.055161 73079.210938 57.07058 31548.0 60.149921 7933.680176 61.032551 13610.490234 63.03376 12278.370117 67.051979 8692.469727 67.055122 113920.96875 69.070793 123561.382812 71.086143 12493.019531 75.265823 7962.240234 79.054977 41642.519531 80.050201 68228.890625 81.070618 146138.453125 83.049522 9269.05957 83.086243 106804.0 91.054893 14697.339844 92.549347 15413.69043 92.554283 10620.379883 93.07032 56530.558594 93.122597 8845.709961 94.065643 10504.290039 95.037079 16637.810547 95.080383 17639.419922 95.086067 219964.21875 97.065338 15838.290039 97.101753 96109.617188 105.07029 10127.990234 106.065323 17827.349609 107.085968 33958.300781 108.044724 192042.5 108.067268 13395.599609 109.101547 85758.109375 110.060562 47156.410156 111.080566 16513.439453 111.117149 24877.980469 118.065147 16620.570312 119.08522 10388.549805 120.044701 11182.950195 121.101646 42736.679688 122.060257 60838.691406 123.091827 116315.203125 123.117012 28165.210938 126.054901 34965.320312 130.065353 8518.5 131.790298 9462.480469 132.044525 35240.53125 134.060104 34398.230469 135.116837 32599.339844 136.039352 1671876.625 136.06076 11159.209961 136.07547 23925.980469 137.132202 13239.0 138.054672 16346.870117 141.893097 9153.089844 143.085648 8738.230469 144.081116 11586.469727 146.023819 34598.640625 146.060165 69322.382812 148.039246 30216.849609 148.07547 46549.261719 149.132355 20615.109375 150.05484 26576.359375 151.14769 8558.269531 152.034302 136681.78125 154.037201 17753.019531 154.049835 404114.40625 160.039597 73413.289062 160.075729 32892.339844 161.083206 9423.919922 161.133087 11308.570312 162.019211 13223.169922 162.054718 127348.976562 164.034302 107766.203125 166.049789 73887.132812 172.0392 18071.650391 172.075348 18066.560547 172.927475 8064.459961 174.055023 109460.28125 174.09079 27522.119141 176.070389 29819.070312 178.04985 219497.046875 179.058517 12283.320312 180.028931 33784.25 180.06575 31694.210938 185.060074 8962.389648 186.09166 9076.709961 188.034378 28863.740234 188.070877 51630.628906 190.031952 14455.629883 190.049866 661560.25 190.067993 13381.360352 192.065552 117815.390625 198.057175 10323.639648 198.092148 9901.379883 200.03421 78407.820312 200.050903 13784.660156 200.069275 20076.039062 200.10614 11821.530273 202.049698 79269.851562 202.086029 17115.640625 204.065536 220198.578125 206.081161 21908.220703 214.050873 11944.860352 214.086136 19048.289062 216.031143 18620.470703 216.044861 18065.710938 216.065567 389981.65625 216.098755 12717.780273 218.081299 37313.421875 220.096802 10874.019531 222.07605 17135.410156 228.065918 49517.039062 230.081406 33746.980469 232.096771 13160.5 242.081863 17118.830078 244.097015 18520.130859 253.059952 14888.240234 260.129578 12708.030273 261.222015 10716.110352 264.123291 26076.5 271.071533 112028.523438 274.141479 11300.410156 289.081207 49823.109375 306.170715 9853.339844 316.188019 11811.0 320.189545 10499.730469 324.269073 14157.509766 340.263367 26207.580078 342.278198 69479.78125 350.246124 14547.719727 363.827759 9281.269531 368.211792 13790.370117 368.258331 311154.875 378.242493 18932.939453 386.268982 381155.15625 386.319061 14805.540039 388.288513 15120.830078 396.253326 1073025.0 404.27948 143569.03125 414.263855 1078166.0 432.274445 4451132.0 432.397888 32635.779297 433.278961 14498.719727 494.425049 10160.55957 513.27417 18663.509766 531.286255 167252.1875 549.295776 259727.421875 567.306519 208241.953125 585.321289 12707.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016292455 PEPMASS=389.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Succinic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C18H16N2O8/c21-13-3-1-9(19-15(23)5-6-16(24)25)7-11(13)17(26)20-10-2-4-14(22)12(8-10)18(27)28/h1-4,7-8,21-22H,5-6H2,(H,19,23)(H,20,26)(H,24,25)(H,27,28) INCHIAUX=YANNCHRIWJJWKL-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292455 SCANS=10628 50.590519 1899.709961 54.510441 3152.77002 55.016602 2685.350098 55.018688 12362.570312 56.866131 2182.080078 59.012981 2995.189941 71.234413 2078.600098 73.029099 7455.180176 74.832497 2248.110107 80.045807 3663.939941 80.05014 43817.671875 86.096733 4277.859863 91.055054 5222.259766 92.551987 10465.370117 95.036903 8125.259766 96.044792 4830.5 101.023804 25848.109375 106.028969 4059.01001 106.058701 4143.22998 106.065613 59395.269531 108.037529 5888.310059 108.044792 112481.367188 110.060463 31824.429688 115.667084 2593.679932 118.065781 2678.120117 119.034012 2650.159912 119.049118 5903.790039 120.044357 13127.639648 122.060097 6061.169922 123.092117 5194.029785 126.054916 18110.519531 129.102386 16957.300781 132.044662 26885.150391 133.363739 2618.98999 134.024231 5447.200195 134.060074 58287.25 136.039352 682425.4375 136.074417 3187.209961 137.023697 4065.310059 144.044312 3910.48999 146.059784 7869.790039 147.043976 4333.169922 148.039383 44293.96875 152.034256 97719.1875 154.049438 20133.300781 162.01857 14114.120117 162.054932 181014.25 164.070465 33977.851562 166.049973 12903.94043 172.039108 17557.980469 174.055298 8093.5 176.034058 18907.599609 180.029449 3316.659912 183.51889 2786.689941 190.04985 253058.21875 192.065475 98908.09375 202.061249 10969.330078 208.060104 34217.550781 217.98793 3471.310059 218.000641 9021.169922 218.010925 4136.790039 218.044739 1289160.5 218.088287 8319.490234 224.164841 3024.209961 236.006927 6815.200195 236.055222 1419334.0 236.105072 9871.629883 271.071289 47030.191406 289.081696 181033.8125 307.070343 5889.529785 318.212891 4202.990234 325.081604 105925.929688 343.091858 3358.02002 348.074646 5039.439941 348.340332 2553.98999 353.076752 100303.476562 366.085114 8275.030273 368.774353 2696.719971 371.087006 606908.9375 389.098602 12364.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292457 PEPMASS=389.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Succinic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C18H16N2O8/c21-13-3-1-9(19-15(23)5-6-16(24)25)7-11(13)17(26)20-10-2-4-14(22)12(8-10)18(27)28/h1-4,7-8,21-22H,5-6H2,(H,19,23)(H,20,26)(H,24,25)(H,27,28) INCHIAUX=YANNCHRIWJJWKL-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292457 SCANS=10629 54.51038 87500.460938 55.018661 225292.46875 55.021061 29314.939453 59.012989 82764.476562 65.412804 35047.421875 68.330498 32873.0 71.371513 30557.789062 80.045883 43702.230469 80.050194 564076.0625 90.67218 40453.25 91.054619 88736.75 92.549583 135873.390625 96.044861 34729.378906 104.049507 42545.621094 106.029488 58987.761719 106.065498 1070437.5 108.037552 74724.21875 108.044777 1357084.5 110.060493 231385.3125 113.227783 38193.578125 118.065933 62649.070312 119.049622 104922.960938 120.044647 204530.28125 122.060066 95511.96875 131.639206 39101.511719 132.044556 728514.8125 134.024506 139880.46875 134.060135 1071432.125 136.039307 1993147.125 136.074493 60373.859375 137.023605 64301.519531 144.044174 71586.9375 144.320984 36691.121094 146.060135 218111.53125 148.039246 1062877.0 150.055496 45902.769531 152.034225 1843759.0 154.038757 38247.671875 154.050079 220564.15625 162.018829 82382.273438 162.054916 3299729.5 164.070786 661089.5625 166.049988 227359.984375 172.039169 259232.921875 174.055008 173289.375 176.034424 326620.59375 179.014709 41048.511719 180.028671 72744.75 190.049835 5115399.5 192.065491 3217890.25 202.061295 256336.109375 208.042953 64294.859375 208.060501 615890.625 217.988098 85983.921875 218.00087 204099.8125 218.009766 177564.421875 218.044724 32996198.0 218.079834 192026.140625 218.088593 237861.0625 218.100922 89893.539062 236.005539 206524.84375 236.016632 199921.34375 236.055206 37500540.0 236.105072 246888.734375 265.818451 43611.960938 279.408234 43192.160156 335.064636 94240.9375 351.439392 47057.570312 353.076538 183990.546875 371.086243 127390.046875 399.654785 39098.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016292459 PEPMASS=406.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Succinic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C18H16N2O8/c21-13-3-1-9(19-15(23)5-6-16(24)25)7-11(13)17(26)20-10-2-4-14(22)12(8-10)18(27)28/h1-4,7-8,21-22H,5-6H2,(H,19,23)(H,20,26)(H,24,25)(H,27,28) INCHIAUX=YANNCHRIWJJWKL-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292459 SCANS=10630 50.52327 1672.619995 51.319031 1564.709961 52.17712 1852.280029 54.39632 1607.560059 54.570061 1768.290039 55.01894 5262.080078 58.0658 5991.370117 66.654137 1881.97998 68.443657 1820.099976 72.422394 2110.73999 73.029007 8252.889648 80.050087 28562.089844 80.875832 1938.800049 84.044983 2456.169922 86.097 32642.910156 91.054817 2165.110107 92.548752 7522.839844 92.555077 6710.120117 92.770378 3369.870117 95.037048 9755.990234 101.023773 39540.988281 104.049652 3213.800049 106.065567 25730.859375 108.038872 1713.119995 108.044769 93678.726562 108.050949 1729.75 110.06041 37061.449219 119.049568 2853.850098 120.04451 7443.629883 126.055229 21645.019531 129.102295 3960.77002 132.044403 13375.610352 134.024887 2385.810059 134.06015 35229.988281 136.039337 869610.3125 136.060867 6075.180176 144.044418 3589.350098 146.060379 5318.660156 146.169525 2527.100098 147.043335 3631.370117 148.0392 25580.830078 152.034286 41972.578125 154.049911 17794.25 162.018707 12526.009766 162.05484 106807.648438 163.868042 2016.51001 164.070755 26876.359375 166.050049 9867.839844 172.038727 10980.919922 174.055557 6556.709961 176.034729 10318.599609 190.03212 4801.959961 190.049881 175503.484375 190.067429 5636.379883 191.04567 12449.990234 192.065659 20112.960938 202.061386 3696.129883 208.060028 14182.389648 218.028671 14460.780273 218.044693 740396.1875 219.076126 4546.490234 236.055176 449074.03125 244.071426 3914.620117 259.082855 2731.129883 271.071198 61142.660156 287.077576 2616.610107 289.057129 8656.360352 289.081635 408634.15625 307.068481 5007.02002 315.109772 12073.209961 325.081543 155050.296875 333.118683 23468.390625 343.091827 7868.740234 343.139862 14783.110352 353.076447 127594.117188 361.149994 63415.28125 371.087128 1383993.125 371.183441 8273.240234 372.482819 2308.070068 388.197754 6979.459961 389.02063 2880.939941 389.097473 118955.742188 389.149292 2966.169922 406.114807 3170.360107 406.209045 26432.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016292461 PEPMASS=459.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Azelaic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C23H26N2O8/c26-18-10-8-14(12-16(18)22(30)31)24-20(28)6-4-2-1-3-5-7-21(29)25-15-9-11-19(27)17(13-15)23(32)33/h8-13,26-27H,1-7H2,(H,24,28)(H,25,29)(H,30,31)(H,32,33) INCHIAUX=MBNLPQFMSYMOPB-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292461 SCANS=10631 55.01878 6695.339844 55.055168 22357.109375 66.707779 2485.25 67.051483 2918.120117 67.055054 42494.28125 69.070686 6288.669922 79.054947 29097.980469 80.050148 27646.490234 81.070503 34337.550781 83.050346 2632.48999 83.086151 16160.30957 91.054611 5785.279785 92.552673 15323.0 93.070328 9410.0 94.065613 3351.870117 95.037033 16487.449219 95.085899 13672.94043 97.10173 42291.078125 104.050056 3413.75 105.032898 3220.01001 105.070297 5546.709961 107.049522 4087.590088 107.08596 36791.441406 108.037552 5918.620117 108.04483 120309.25 109.101593 17788.660156 110.060463 87490.703125 111.044411 5150.660156 117.070587 4360.450195 120.044487 3233.27002 120.483871 2768.169922 122.060059 18628.289062 123.080673 9776.19043 125.096336 29636.939453 126.055199 27047.669922 129.102402 10382.620117 130.065186 2959.790039 132.044312 10194.150391 134.060196 11219.80957 135.080612 20255.720703 136.017593 9818.139648 136.022644 4145.899902 136.039352 1348291.875 138.055267 4726.910156 139.35582 3028.959961 146.060028 20836.830078 146.454468 2906.639893 148.039093 11327.610352 148.075668 6404.910156 151.040054 2940.149902 152.034225 48800.71875 153.042343 5178.720215 153.091217 12070.370117 154.049774 56993.019531 158.059631 4019.439941 160.039093 18044.550781 160.075546 5120.200195 162.018875 26293.150391 162.054947 18099.080078 164.034042 25469.199219 165.01825 3608.959961 166.050064 8868.790039 172.039154 4334.859863 172.075668 5845.370117 174.055206 10314.019531 175.039352 6300.549805 176.034119 12666.049805 176.07106 8271.759766 178.049744 69104.226562 180.028915 12961.910156 186.090988 6312.180176 186.12793 9663.650391 188.034378 7961.450195 188.106186 4042.909912 190.03215 5547.240234 190.04985 231364.328125 190.068039 4288.609863 192.065994 7004.620117 200.033966 3912.120117 200.107513 6500.549805 202.050369 3996.47998 202.085342 3645.469971 204.065155 20493.689453 206.08078 3622.209961 214.122421 25594.919922 216.029404 18586.580078 216.102036 3408.300049 216.138199 34241.46875 218.080994 5916.140137 218.117935 4617.450195 224.106781 7059.529785 225.065643 4154.419922 226.133484 11458.629883 242.11731 122481.15625 243.076889 3718.679932 244.131638 6896.080078 252.101929 11759.419922 253.06012 14465.780273 258.112488 8094.080078 260.128082 249193.375 270.112274 93550.710938 271.071167 118547.882812 273.087433 5051.0 278.138367 46308.429688 288.089569 5425.879883 288.122833 224628.328125 288.155487 6713.009766 289.081787 181956.65625 306.133392 545188.75 307.072083 8591.69043 313.082733 20688.060547 325.051453 2334.27002 325.081512 136114.90625 336.406921 3816.219971 377.149475 10153.629883 387.13559 6890.160156 395.159485 25437.5 405.144501 212019.046875 423.154846 712108.1875 441.165588 232038.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016292463 PEPMASS=459.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Azelaic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C23H26N2O8/c26-18-10-8-14(12-16(18)22(30)31)24-20(28)6-4-2-1-3-5-7-21(29)25-15-9-11-19(27)17(13-15)23(32)33/h8-13,26-27H,1-7H2,(H,24,28)(H,25,29)(H,30,31)(H,32,33) INCHIAUX=MBNLPQFMSYMOPB-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292463 SCANS=10632 55.01873 37989.808594 55.05513 276069.75 57.070789 43797.078125 65.322006 21765.529297 67.055061 628661.375 69.070702 55153.671875 76.532188 29827.929688 79.050713 29107.589844 79.054993 398982.5625 80.050056 120648.179688 80.098717 21247.609375 81.070587 363593.96875 83.049759 34956.0 83.086121 180832.484375 91.054688 65422.628906 92.549179 98699.570312 92.555481 35933.019531 93.070389 109657.453125 95.037117 59856.21875 95.086021 156609.640625 97.101723 388191.8125 100.246742 28470.169922 105.070236 52898.699219 107.049583 73821.796875 107.085968 541194.6875 108.044823 640468.25 109.065269 45247.21875 109.101624 383995.4375 110.060341 98410.117188 117.070099 66501.5625 120.044739 40748.191406 122.060127 34482.578125 123.080803 74492.140625 125.096397 401120.0625 126.055077 143435.515625 129.92897 20171.910156 130.065506 47455.03125 131.049454 26926.140625 132.04454 160706.328125 133.053223 29728.910156 134.023819 44446.949219 134.060165 101425.03125 135.080643 312186.125 136.039337 6709840.0 146.023499 142769.140625 146.060074 294947.25 148.039581 125885.890625 148.075653 41973.191406 152.034271 1150363.75 153.042328 26144.019531 153.091034 229970.671875 154.037186 48383.949219 154.049896 1280185.125 154.063263 36973.96875 157.065201 28517.089844 158.059937 52357.160156 158.09639 27349.769531 160.039398 335275.78125 160.075531 77901.273438 162.018402 205068.140625 162.054733 77406.1875 164.034149 286481.46875 165.018356 23633.019531 166.049957 101270.796875 170.09671 60142.820312 171.101212 34521.140625 172.039474 99256.007812 172.075394 50162.210938 174.054977 126466.367188 175.038437 52999.828125 176.034119 233086.0 176.069916 30083.910156 178.049606 242833.921875 179.057632 30395.119141 179.086273 37367.671875 180.0289 216656.46875 186.055069 92459.976562 186.091171 85079.351562 186.127716 199374.8125 188.070129 32631.490234 190.04982 528021.625 192.065613 90670.84375 196.112778 34553.738281 198.127472 50449.359375 199.098251 27547.259766 200.070984 41695.039062 200.106934 56113.871094 204.065308 166600.109375 214.088593 24582.349609 214.122681 368576.46875 216.138229 616694.25 218.081604 38653.390625 218.117172 49037.488281 222.075241 58812.960938 224.106781 95465.8125 226.134811 210284.484375 240.103836 26905.609375 242.117355 2550607.0 252.101852 72565.898438 253.060471 27895.460938 260.128052 2731404.5 270.112274 856701.3125 271.071625 191340.421875 278.138702 686238.875 288.089569 53713.738281 288.122803 2159495.25 288.156555 53931.121094 289.081635 251387.4375 295.134125 25865.759766 306.060547 118049.34375 306.074829 81594.40625 306.133362 15867502.0 307.13504 25268.720703 325.081726 116033.976562 387.13327 54025.210938 395.158997 40002.050781 405.144257 364802.65625 423.154755 1525707.375 441.165314 630301.25 459.175446 57133.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016292466 PEPMASS=481.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Azelaic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C23H26N2O8/c26-18-10-8-14(12-16(18)22(30)31)24-20(28)6-4-2-1-3-5-7-21(29)25-15-9-11-19(27)17(13-15)23(32)33/h8-13,26-27H,1-7H2,(H,24,28)(H,25,29)(H,30,31)(H,32,33) INCHIAUX=MBNLPQFMSYMOPB-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292466 SCANS=10633 51.460251 50566.480469 51.46257 2266.629883 52.917549 1662.069946 53.461411 49598.089844 53.463711 3905.330078 55.423969 1743.25 63.96521 2103.27002 71.724113 2231.639893 86.096626 3363.399902 92.548721 12368.269531 92.555313 8796.169922 120.287048 2509.550049 129.102234 13495.089844 136.038574 9861.419922 191.487854 2467.610107 328.115021 10283.030273 346.124695 8893.019531 401.146393 4887.5 419.100342 4074.889893 419.157532 92650.976562 437.167633 6151.629883 445.136749 23283.529297 463.147278 870759.3125 481.158051 832036.125 END IONS BEGIN IONS TITLE=CCMSLIB00016292468 PEPMASS=476.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Azelaic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C23H26N2O8/c26-18-10-8-14(12-16(18)22(30)31)24-20(28)6-4-2-1-3-5-7-21(29)25-15-9-11-19(27)17(13-15)23(32)33/h8-13,26-27H,1-7H2,(H,24,28)(H,25,29)(H,30,31)(H,32,33) INCHIAUX=MBNLPQFMSYMOPB-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292468 SCANS=10634 52.008862 3420.330078 52.86636 3170.550049 53.039661 3010.139893 55.055161 27042.099609 59.232128 3045.080078 67.055023 53908.050781 69.070686 6205.169922 79.054893 28128.880859 80.05024 23534.730469 81.07058 39158.101562 83.049423 4079.350098 83.086121 16508.820312 92.049911 4554.700195 92.551231 11696.919922 93.070374 12242.080078 94.06562 4375.580078 95.03717 18217.509766 95.085968 17171.009766 97.101761 40841.550781 107.085922 45866.550781 108.037537 6938.22998 108.044777 126060.90625 109.065689 3320.959961 109.101624 25680.789062 110.060501 92846.976562 115.053047 3381.23999 115.675598 3448.5 117.069977 5620.240234 120.045097 4669.009766 122.060158 15640.379883 123.080673 12478.730469 123.091087 6565.27002 125.096413 37816.851562 126.055344 33221.859375 132.044037 5132.700195 134.060547 9974.730469 135.080505 26610.300781 136.039352 1650926.875 136.060684 12686.919922 138.05481 10491.849609 140.436935 3530.959961 146.023987 6237.459961 146.060165 20667.75 146.51976 3352.370117 148.039185 7122.529785 148.076126 7390.950195 150.055115 5336.810059 152.034164 50941.570312 153.091217 12353.709961 154.049835 47848.089844 158.060272 6355.959961 160.039444 20221.810547 160.075317 9364.009766 162.01857 30961.060547 162.054916 31425.289062 164.033905 34285.039062 166.049622 12781.040039 170.09584 4846.939941 172.0392 6799.879883 172.075119 6922.290039 174.055313 18017.359375 176.034363 12247.780273 176.07103 10968.69043 178.049744 77262.898438 180.0289 12222.759766 186.054123 6710.209961 186.090897 8969.049805 186.127945 13233.240234 188.034363 11183.639648 188.070908 5446.370117 190.031677 5571.459961 190.049866 286464.28125 190.067581 6829.339844 192.065598 11473.30957 198.127228 4277.209961 200.033997 6637.990234 204.06543 20834.029297 214.08725 5861.790039 214.122162 31103.810547 216.029099 15260.269531 216.138153 40984.25 218.081024 5660.529785 218.117996 9456.889648 222.075745 6408.52002 224.106949 12126.570312 225.066269 6075.600098 226.133286 12344.860352 232.132645 6878.810059 242.11734 143976.328125 243.076675 4719.290039 244.13237 5512.97998 247.911285 4113.859863 252.102432 10145.549805 253.060257 27762.230469 258.111969 9177.780273 260.127991 276880.0625 270.112305 137571.125 271.071289 156992.3125 271.101318 4655.109863 273.088104 9369.769531 278.139008 37878.800781 288.090027 6907.97998 288.122864 262631.8125 288.155487 7423.97998 289.081818 272072.59375 306.133362 749741.1875 307.071259 14364.360352 311.826141 4096.379883 313.081512 26228.119141 315.060272 4604.009766 325.081512 204182.4375 337.081177 5465.060059 339.096161 6429.709961 377.150085 10686.490234 387.133942 11230.55957 395.160431 36680.660156 405.144531 258299.015625 423.154816 1565518.625 423.271454 9218.070312 431.218201 17495.810547 441.165588 477636.46875 441.229126 8127.450195 476.276459 27860.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016292470 PEPMASS=431.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(10-14(16)20(28)29)22-18(26)4-2-1-3-5-19(27)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,27)(H,28,29)(H,30,31) INCHIAUX=MQMWARHCHHTYEA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292470 SCANS=10635 55.018711 4155.5 55.05526 2032.5 58.717411 1863.469971 59.500179 1627.73999 62.490189 1851.650024 67.054993 7108.259766 69.070732 82806.15625 69.074509 4201.819824 79.050682 3418.969971 79.055023 56656.761719 80.050217 17913.050781 80.518501 1981.689941 81.034081 8469.150391 81.070534 4817.970215 89.029663 1923.829956 90.472351 2380.75 92.050453 3395.659912 92.549599 10060.419922 95.037247 19605.109375 95.049767 5390.120117 97.065353 40881.570312 99.080994 2845.23999 107.049454 6785.430176 108.044853 96262.023438 110.060463 47778.621094 111.044769 2380.840088 115.07592 3815.879883 122.06015 3985.159912 125.059982 98029.296875 125.067513 1635.47998 126.055107 20151.300781 128.062943 1957.380005 129.102509 10515.75 130.106537 2487.070068 131.747574 2447.77002 132.044571 4201.640137 134.024963 2680.310059 134.060089 6756.689941 136.017792 8640.799805 136.022751 6079.560059 136.039429 1281796.875 136.061371 8036.399902 143.070435 92776.9375 144.08078 3625.070068 145.064529 2468.100098 146.060181 7941.399902 146.097321 3693.52002 148.039246 4580.589844 148.076202 4644.830078 152.034286 52745.328125 153.041824 2513.73999 154.050003 64837.621094 158.096542 18423.929688 160.074966 2552.27002 160.11232 5656.850098 161.081909 3936.969971 162.018677 38334.679688 162.055328 7491.879883 162.091553 4607.549805 164.034561 7956.540039 169.064667 4562.220215 170.060211 2746.649902 170.096985 5663.879883 171.066986 2780.870117 172.075851 2477.600098 174.055145 4507.319824 174.159576 3805.919922 176.03447 18192.759766 176.070541 5929.569824 178.0504 5408.720215 180.028809 9101.160156 186.091614 35301.160156 188.070877 8115.299805 188.106918 28356.759766 190.050049 25348.859375 190.086502 4980.069824 190.121994 3060.179932 196.0755 6116.240234 204.06604 2423.219971 204.101974 6059.370117 214.0513 4353.52002 214.086151 80827.726562 216.0681 17650.869141 216.101913 74591.296875 216.118332 1570.469971 217.165222 2202.810059 218.081528 8718.879883 225.065979 3043.629883 232.096848 201305.234375 234.11264 87002.023438 236.0914 10898.929688 240.066803 3202.959961 242.081467 40080.710938 243.077454 4014.669922 250.080399 2819.379883 250.107376 148934.28125 250.134186 4158.049805 253.05983 5790.790039 253.235657 4195.080078 260.091797 175862.875 271.07132 878219.625 271.132141 5886.509766 272.553253 2475.47998 278.102325 539966.25 289.081848 387889.40625 314.232086 5911.129883 315.059967 3506.870117 315.235199 15541.25 323.140564 2715.51001 325.082886 10813.860352 339.09787 5446.450195 339.133911 3320.889893 349.118408 6171.72998 351.09552 6932.430176 351.134338 16905.359375 359.290436 3205.23999 360.292145 20463.820312 367.12915 37062.949219 369.145447 24437.210938 377.11261 19736.390625 385.139771 28811.720703 392.604309 2450.540039 395.123901 339881.9375 413.134705 97923.726562 413.177948 1905.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016292472 PEPMASS=431.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(10-14(16)20(28)29)22-18(26)4-2-1-3-5-19(27)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,27)(H,28,29)(H,30,31) INCHIAUX=MQMWARHCHHTYEA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292472 SCANS=10636 51.76313 18760.310547 52.910229 21008.849609 53.0397 29565.699219 55.018829 44162.800781 67.054893 73838.8125 69.070709 922227.4375 74.377197 22364.730469 74.644318 26825.839844 79.054947 694758.4375 80.05024 67573.617188 81.034111 155541.171875 81.070473 65633.023438 89.831352 28870.990234 92.55275 150240.671875 92.899406 24910.789062 97.065353 581398.1875 99.080917 83716.070312 107.049767 26402.210938 108.044769 479772.34375 113.072021 23601.419922 120.044899 33839.410156 125.059929 2981762.75 126.055222 74301.601562 126.780693 20912.240234 130.06543 35604.988281 132.045044 30247.810547 134.023315 29688.560547 136.039398 5789211.5 138.189499 24177.060547 143.058945 51453.980469 143.070404 1369527.125 146.06012 60598.410156 146.096558 90732.78125 146.778809 23900.480469 148.039322 45417.589844 152.034286 1351484.625 154.037048 42877.929688 154.049927 1303431.5 154.063095 43580.78125 158.09668 282206.09375 160.039169 40077.0 162.018677 124180.929688 162.054306 40645.308594 164.034073 70806.0 168.080963 36865.480469 169.064865 48863.878906 170.096832 61655.921875 172.038971 49582.160156 172.075989 39989.378906 173.060074 35019.378906 176.03421 312249.59375 180.028976 240316.890625 186.091293 562660.5 188.106812 313046.0 198.102325 72455.4375 214.064987 52001.109375 214.086182 1485892.625 214.107437 32601.039062 216.101974 302554.125 217.796997 30296.009766 218.081116 114096.21875 232.096817 2817680.75 232.120667 55358.949219 234.112045 230435.8125 236.090775 79726.492188 242.081085 245617.3125 248.447052 28166.980469 250.080231 55382.859375 250.107346 2369190.5 260.091736 3677203.5 271.072815 155642.671875 277.531128 28759.470703 278.102295 13279265.0 278.166138 84759.90625 289.082062 72824.679688 377.112122 48845.519531 395.124451 307877.0 413.134613 316225.125 END IONS BEGIN IONS TITLE=CCMSLIB00016292474 PEPMASS=453.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(10-14(16)20(28)29)22-18(26)4-2-1-3-5-19(27)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,27)(H,28,29)(H,30,31) INCHIAUX=MQMWARHCHHTYEA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292474 SCANS=10637 50.189869 1393.030029 50.346931 32937.230469 52.304352 1575.160034 56.94051 1699.52002 58.06543 2134.139893 59.73539 1521.800049 63.511299 1799.02002 67.585243 1811.280029 75.263046 1735.109985 80.04969 2560.810059 80.757736 1650.359985 84.080917 4112.169922 86.097191 15343.849609 92.549698 4018.820068 108.044601 10308.610352 109.0476 2809.030029 113.037369 1916.369995 113.279861 2146.22998 116.45739 1661.23999 124.094711 1932.01001 126.054718 2584.590088 129.102463 33841.738281 130.105453 4105.040039 136.029999 3492.899902 136.039307 52298.320312 137.042847 11778.269531 154.048965 2048.51001 164.033478 6286.5 165.037277 3311.47998 174.159729 3715.340088 181.096527 4338.759766 193.097153 19277.070312 200.12674 2264.870117 226.048843 1971.72998 238.155212 18849.029297 239.157181 2078.590088 252.155197 3993.22998 281.054504 3316.51001 282.059662 4321.839844 299.065826 4504.450195 300.070526 8503.099609 309.191681 3125.860107 317.076202 19664.449219 318.079285 38681.210938 382.222351 4467.620117 391.126099 54464.539062 409.138336 2632.330078 417.100464 2776.820068 435.116119 586988.375 435.237976 3089.459961 453.126678 587404.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016292476 PEPMASS=453.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(10-14(16)20(28)29)22-18(26)4-2-1-3-5-19(27)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,27)(H,28,29)(H,30,31) INCHIAUX=MQMWARHCHHTYEA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292476 SCANS=10638 50.347301 18475.210938 63.057171 1664.589966 63.76791 1641.209961 86.096733 2928.830078 86.285629 1666.040039 92.548401 9232.990234 92.555 8819.660156 108.044678 3444.0 109.047997 2163.02002 129.102325 3584.0 136.039307 8214.719727 137.042847 3278.97998 176.031784 7223.549805 201.908905 1960.650024 263.830933 1886.300049 282.074188 6327.850098 299.064789 2943.0 300.084381 142711.828125 317.077759 9847.080078 318.096161 42300.628906 391.126587 2147.97998 394.827759 2005.800049 409.134949 6515.680176 417.100433 3242.590088 417.157684 2668.929932 435.115753 216722.90625 435.165802 14257.410156 453.126129 355373.15625 453.17511 18342.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016292478 PEPMASS=448.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(10-14(16)20(28)29)22-18(26)4-2-1-3-5-19(27)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,27)(H,28,29)(H,30,31) INCHIAUX=MQMWARHCHHTYEA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292478 SCANS=10639 50.019409 1779.27002 52.078751 1793.73999 53.03949 3537.600098 54.228401 2119.860107 54.50687 1817.060059 55.01873 6713.580078 58.673149 1920.680054 67.054893 6325.459961 67.766731 2485.919922 69.070709 112532.257812 69.074539 5185.560059 73.065498 5293.509766 79.054947 79644.273438 80.050087 18449.689453 81.034126 14076.790039 81.070641 4847.609863 92.049896 3861.699951 92.553062 14274.019531 95.037041 12716.400391 95.049789 5636.830078 97.065361 54212.0 107.049522 11019.209961 108.037521 5281.790039 108.044853 110095.007812 110.060463 70457.078125 111.044479 3657.01001 115.075508 4854.649902 122.060059 3915.73999 125.059937 120083.929688 126.055199 25771.259766 132.044861 4400.700195 134.02446 2689.860107 134.060226 7927.069824 136.039398 1795584.375 136.060989 14217.129883 136.0811 2642.580078 136.084229 2837.969971 141.07045 3452.550049 143.070389 112763.703125 145.064682 3297.800049 146.06015 11204.330078 146.096497 5113.910156 148.039307 5129.580078 148.075806 8526.900391 149.045959 2958.899902 152.034241 55478.121094 153.041885 3750.669922 154.049881 72605.257812 154.05954 1622.52002 158.096725 21641.869141 159.043518 4567.830078 160.039642 4095.959961 160.075897 8109.77002 160.111771 7748.540039 161.080536 8227.070312 162.018646 42869.019531 162.054703 11391.959961 162.091476 5160.879883 164.034531 13447.320312 168.08107 5184.129883 169.064392 3878.949951 171.081146 2700.100098 172.075165 4246.52002 174.054672 4097.720215 174.090744 4389.290039 176.034073 28865.050781 176.070114 6766.02002 176.106567 2828.659912 178.049362 5402.169922 180.029175 7695.529785 186.091217 34171.011719 188.070648 14129.25 188.106934 31747.390625 190.04982 33685.179688 190.086746 4294.220215 190.122375 2768.77002 196.076218 6968.600098 204.066132 7731.839844 204.101974 7147.359863 206.265213 2903.02002 214.065399 2526.340088 214.086288 122723.359375 214.107315 3399.570068 216.067993 20368.369141 216.101944 107870.90625 218.08139 17182.529297 225.066803 4326.339844 232.096786 266618.65625 232.120926 3924.310059 234.112457 107315.632812 236.091919 12420.799805 242.081116 58461.089844 242.477448 2400.469971 243.075897 6196.589844 250.080215 4579.330078 250.1073 170501.390625 253.061646 4511.339844 260.091766 254206.25 271.071259 1250489.25 271.131775 10046.610352 278.102264 792157.9375 289.081757 582459.5625 297.050385 5309.330078 315.061737 7402.799805 325.08136 17445.210938 339.096649 5818.069824 349.118011 7172.939941 351.096497 10842.860352 351.134186 23455.890625 367.129089 59966.910156 369.144501 37026.578125 371.12439 3682.879883 377.114044 19559.849609 385.139496 31666.519531 395.123749 991758.125 395.229462 6010.120117 403.186615 3596.72998 413.134308 204483.59375 431.145447 12812.80957 448.244476 6825.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016292480 PEPMASS=448.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(10-14(16)20(28)29)22-18(26)4-2-1-3-5-19(27)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,27)(H,28,29)(H,30,31) INCHIAUX=MQMWARHCHHTYEA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292480 SCANS=10640 51.198589 1898.619995 52.13982 2088.110107 52.980751 2256.719971 55.018799 4900.77002 55.055168 3581.830078 58.06591 2055.590088 67.055031 8766.330078 69.070686 98622.273438 69.076241 2680.850098 69.52433 3600.389893 71.086052 4538.209961 73.065758 2222.330078 78.603661 2122.72998 79.054947 68232.273438 80.050072 6585.5 81.034103 17015.589844 81.070511 13851.900391 92.550774 26355.880859 93.070518 8693.360352 95.037148 3948.189941 95.049698 6707.029785 95.08606 6174.140137 95.863068 1989.199951 97.065323 69207.34375 97.101509 11848.370117 99.080963 8828.099609 107.049377 5059.75 107.086113 4819.27002 108.044868 40614.550781 109.101562 4050.459961 110.060341 6843.870117 115.407578 2762.280029 121.101677 11929.360352 121.866043 2317.75 125.059898 315538.34375 126.055168 8284.360352 129.102417 5994.350098 131.085617 4326.379883 132.0448 4189.47998 134.024734 3153.810059 136.039352 627517.5625 136.060928 3657.659912 139.11171 9615.549805 140.514221 2303.149902 141.069794 3327.97998 143.058914 5426.330078 143.070389 173133.0 143.083176 4281.680176 143.086578 4436.279785 145.064636 2478.469971 146.060318 6593.870117 146.096405 5368.759766 147.055527 9754.459961 148.039703 4511.120117 148.076218 2274.5 151.11235 2322.040039 152.024521 2683.350098 152.03421 148259.859375 153.042511 3268.139893 154.031387 3478.360107 154.036926 4917.490234 154.049866 175009.328125 158.096252 23486.710938 160.039825 3620.790039 162.019211 9724.55957 162.054688 3322.370117 164.034042 10954.719727 168.080902 3679.610107 169.064651 4835.549805 169.513092 2294.860107 170.096115 3115.780029 172.038895 3228.110107 172.076508 5861.970215 174.054474 3219.050049 176.034134 31843.820312 177.029617 2405.550049 178.04985 4484.629883 179.044647 13391.110352 180.028687 27351.519531 186.055618 2727.959961 186.091293 58678.429688 186.107574 4420.089844 188.106903 33868.75 190.050064 6882.350098 190.087189 3272.870117 191.045441 7109.859863 198.102783 6522.819824 204.065491 6936.540039 204.103592 3130.149902 205.024796 9114.679688 208.097748 4424.25 209.691666 2152.850098 214.065048 4050.330078 214.086105 138189.609375 216.066452 3317.0 216.1017 28373.519531 217.060883 4511.5 218.080505 13433.169922 219.076004 20231.160156 222.076218 6831.069824 231.514069 2734.159912 232.059738 7639.680176 232.072769 4958.410156 232.096771 253248.46875 234.112762 36728.410156 236.092133 15555.110352 242.081207 21744.910156 245.056473 4166.799805 247.072739 4514.160156 250.068665 7500.140137 250.107254 308087.875 260.091644 244694.53125 261.087036 4483.27002 264.085846 3624.649902 271.071503 20740.960938 274.144684 6667.220215 278.039337 13229.0 278.102203 2130341.0 279.106323 3799.909912 284.128326 5615.740234 287.103577 2790.409912 289.081726 18261.310547 302.13678 2829.949951 317.148834 21315.929688 329.148529 5946.529785 345.144531 31355.199219 357.143158 6968.399902 357.181091 9928.990234 385.10199 5002.049805 385.175659 19299.589844 395.123688 57327.699219 403.18631 206879.703125 413.078827 5115.779785 413.134003 105827.203125 430.100098 6144.830078 430.233459 11037.879883 431.145538 31977.820312 448.113739 9997.549805 448.244049 313524.9375 467.217987 3010.889893 END IONS BEGIN IONS TITLE=CCMSLIB00016292482 PEPMASS=529.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Tetradecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C28H36N2O8/c31-23-15-13-19(17-21(23)27(35)36)29-25(33)11-9-7-5-3-1-2-4-6-8-10-12-26(34)30-20-14-16-24(32)22(18-20)28(37)38/h13-18,31-32H,1-12H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38) INCHIAUX=KYSDFPZOGZDIQX-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292482 SCANS=10641 52.6754 27631.599609 52.802238 36112.171875 54.029652 29158.490234 54.260529 25610.730469 54.803612 40113.410156 55.018581 30546.529297 55.053059 20677.460938 55.05521 215897.40625 56.804741 58086.671875 57.07082 46786.769531 58.065941 28262.720703 67.055038 339142.0625 68.027344 27312.439453 69.070717 404640.3125 79.054977 192927.6875 80.05014 182098.078125 81.070587 486131.1875 83.086281 285866.1875 85.065369 44754.988281 91.054893 95612.242188 91.563454 30855.220703 92.549713 110607.671875 93.070541 325509.3125 94.051353 56803.96875 95.037323 47803.488281 95.080383 62070.960938 95.086121 961904.25 95.092247 43908.230469 97.065224 77264.210938 97.101547 250461.65625 104.050812 28891.679688 105.070419 82316.1875 107.086304 214667.921875 108.0448 782239.375 109.101791 223237.15625 110.060417 174162.171875 111.080727 37221.140625 111.117416 45312.949219 117.070198 32781.621094 118.065208 78146.390625 119.085892 70120.390625 120.044632 73814.6875 120.081367 55338.191406 120.926422 27797.810547 121.101601 265991.125 122.060249 193600.140625 123.117607 37331.851562 125.096367 53845.539062 126.055077 176336.625 129.102158 53973.519531 130.065216 59987.199219 132.044632 182743.625 134.060059 138168.1875 135.117249 194521.609375 136.039383 6917212.5 136.075394 72033.921875 146.023956 126149.476562 146.060211 238791.734375 148.039276 157124.0625 148.075821 190414.578125 150.055206 67568.882812 152.034195 610007.9375 154.037094 49580.25 154.049927 1417302.375 158.06105 39873.46875 158.276154 29320.630859 160.039413 309266.59375 160.075623 110468.773438 161.082932 35663.089844 161.764114 33758.261719 162.054993 393353.09375 164.034027 296675.375 166.050247 169486.84375 172.039764 97310.9375 172.075851 52592.289062 174.055054 487197.21875 174.091995 45494.691406 175.039948 36360.808594 176.034119 39235.421875 176.070602 73878.84375 177.163681 142246.5 178.04985 778020.9375 179.057495 49629.980469 180.029312 161313.9375 180.065567 93837.117188 184.075073 45217.320312 186.091782 55945.300781 187.148621 54313.46875 188.034271 169657.328125 188.070648 127747.226562 188.106552 43123.050781 190.049927 1916069.25 192.06546 440061.6875 195.174973 94191.28125 200.034195 290455.6875 200.070129 53122.128906 200.106277 45579.558594 202.049759 414536.25 202.086151 111059.828125 204.065521 1359207.0 206.081757 31257.080078 214.049698 105281.070312 214.085358 72144.40625 216.032959 51392.53125 216.065613 2151374.0 216.099594 70268.820312 218.081528 181040.40625 219.278625 32181.759766 222.075974 48110.429688 226.049988 53352.230469 228.065216 149595.515625 228.101532 72295.453125 230.081818 138064.03125 232.097488 113639.46875 236.090668 66160.15625 242.080963 45911.28125 244.096664 127029.453125 246.112625 74357.273438 250.107254 90667.226562 253.059814 63947.910156 256.09787 53440.96875 258.112518 76073.648438 260.128693 44167.078125 264.122986 61435.539062 270.11618 36711.21875 271.071075 216511.203125 278.138794 45534.140625 284.201599 49556.328125 286.215759 115371.226562 289.082062 157800.765625 296.200592 37305.179688 298.180206 63499.449219 312.195404 772330.1875 322.179688 43627.460938 330.205902 943806.6875 338.174896 55094.628906 340.190613 3030163.0 348.216675 688042.25 358.201202 6063266.5 376.211731 20322600.0 377.216095 38179.640625 380.201263 40184.691406 438.974457 34893.628906 447.226654 35477.96875 457.211426 111486.4375 475.222443 608594.6875 493.233032 936257.75 511.244263 1172557.125 529.251282 59493.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016292484 PEPMASS=431.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(22-18(26)4-2-1-3-5-19(27)28)10-14(16)20(29)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31) INCHIAUX=DFALSRZOFOEUGZ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292484 SCANS=10642 55.018711 4155.5 55.05526 2032.5 58.717411 1863.469971 59.500179 1627.73999 62.490189 1851.650024 67.054993 7108.259766 69.070732 82806.15625 69.074509 4201.819824 79.050682 3418.969971 79.055023 56656.761719 80.050217 17913.050781 80.518501 1981.689941 81.034081 8469.150391 81.070534 4817.970215 89.029663 1923.829956 90.472351 2380.75 92.050453 3395.659912 92.549599 10060.419922 95.037247 19605.109375 95.049767 5390.120117 97.065353 40881.570312 99.080994 2845.23999 107.049454 6785.430176 108.044853 96262.023438 110.060463 47778.621094 111.044769 2380.840088 115.07592 3815.879883 122.06015 3985.159912 125.059982 98029.296875 125.067513 1635.47998 126.055107 20151.300781 128.062943 1957.380005 129.102509 10515.75 130.106537 2487.070068 131.747574 2447.77002 132.044571 4201.640137 134.024963 2680.310059 134.060089 6756.689941 136.017792 8640.799805 136.022751 6079.560059 136.039429 1281796.875 136.061371 8036.399902 143.070435 92776.9375 144.08078 3625.070068 145.064529 2468.100098 146.060181 7941.399902 146.097321 3693.52002 148.039246 4580.589844 148.076202 4644.830078 152.034286 52745.328125 153.041824 2513.73999 154.050003 64837.621094 158.096542 18423.929688 160.074966 2552.27002 160.11232 5656.850098 161.081909 3936.969971 162.018677 38334.679688 162.055328 7491.879883 162.091553 4607.549805 164.034561 7956.540039 169.064667 4562.220215 170.060211 2746.649902 170.096985 5663.879883 171.066986 2780.870117 172.075851 2477.600098 174.055145 4507.319824 174.159576 3805.919922 176.03447 18192.759766 176.070541 5929.569824 178.0504 5408.720215 180.028809 9101.160156 186.091614 35301.160156 188.070877 8115.299805 188.106918 28356.759766 190.050049 25348.859375 190.086502 4980.069824 190.121994 3060.179932 196.0755 6116.240234 204.06604 2423.219971 204.101974 6059.370117 214.0513 4353.52002 214.086151 80827.726562 216.0681 17650.869141 216.101913 74591.296875 216.118332 1570.469971 217.165222 2202.810059 218.081528 8718.879883 225.065979 3043.629883 232.096848 201305.234375 234.11264 87002.023438 236.0914 10898.929688 240.066803 3202.959961 242.081467 40080.710938 243.077454 4014.669922 250.080399 2819.379883 250.107376 148934.28125 250.134186 4158.049805 253.05983 5790.790039 253.235657 4195.080078 260.091797 175862.875 271.07132 878219.625 271.132141 5886.509766 272.553253 2475.47998 278.102325 539966.25 289.081848 387889.40625 314.232086 5911.129883 315.059967 3506.870117 315.235199 15541.25 323.140564 2715.51001 325.082886 10813.860352 339.09787 5446.450195 339.133911 3320.889893 349.118408 6171.72998 351.09552 6932.430176 351.134338 16905.359375 359.290436 3205.23999 360.292145 20463.820312 367.12915 37062.949219 369.145447 24437.210938 377.11261 19736.390625 385.139771 28811.720703 392.604309 2450.540039 395.123901 339881.9375 413.134705 97923.726562 413.177948 1905.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016292486 PEPMASS=431.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(22-18(26)4-2-1-3-5-19(27)28)10-14(16)20(29)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31) INCHIAUX=DFALSRZOFOEUGZ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292486 SCANS=10643 51.76313 18760.310547 52.910229 21008.849609 53.0397 29565.699219 55.018829 44162.800781 67.054893 73838.8125 69.070709 922227.4375 74.377197 22364.730469 74.644318 26825.839844 79.054947 694758.4375 80.05024 67573.617188 81.034111 155541.171875 81.070473 65633.023438 89.831352 28870.990234 92.55275 150240.671875 92.899406 24910.789062 97.065353 581398.1875 99.080917 83716.070312 107.049767 26402.210938 108.044769 479772.34375 113.072021 23601.419922 120.044899 33839.410156 125.059929 2981762.75 126.055222 74301.601562 126.780693 20912.240234 130.06543 35604.988281 132.045044 30247.810547 134.023315 29688.560547 136.039398 5789211.5 138.189499 24177.060547 143.058945 51453.980469 143.070404 1369527.125 146.06012 60598.410156 146.096558 90732.78125 146.778809 23900.480469 148.039322 45417.589844 152.034286 1351484.625 154.037048 42877.929688 154.049927 1303431.5 154.063095 43580.78125 158.09668 282206.09375 160.039169 40077.0 162.018677 124180.929688 162.054306 40645.308594 164.034073 70806.0 168.080963 36865.480469 169.064865 48863.878906 170.096832 61655.921875 172.038971 49582.160156 172.075989 39989.378906 173.060074 35019.378906 176.03421 312249.59375 180.028976 240316.890625 186.091293 562660.5 188.106812 313046.0 198.102325 72455.4375 214.064987 52001.109375 214.086182 1485892.625 214.107437 32601.039062 216.101974 302554.125 217.796997 30296.009766 218.081116 114096.21875 232.096817 2817680.75 232.120667 55358.949219 234.112045 230435.8125 236.090775 79726.492188 242.081085 245617.3125 248.447052 28166.980469 250.080231 55382.859375 250.107346 2369190.5 260.091736 3677203.5 271.072815 155642.671875 277.531128 28759.470703 278.102295 13279265.0 278.166138 84759.90625 289.082062 72824.679688 377.112122 48845.519531 395.124451 307877.0 413.134613 316225.125 END IONS BEGIN IONS TITLE=CCMSLIB00016292488 PEPMASS=453.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(22-18(26)4-2-1-3-5-19(27)28)10-14(16)20(29)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31) INCHIAUX=DFALSRZOFOEUGZ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292488 SCANS=10644 50.189869 1393.030029 50.346931 32937.230469 52.304352 1575.160034 56.94051 1699.52002 58.06543 2134.139893 59.73539 1521.800049 63.511299 1799.02002 67.585243 1811.280029 75.263046 1735.109985 80.04969 2560.810059 80.757736 1650.359985 84.080917 4112.169922 86.097191 15343.849609 92.549698 4018.820068 108.044601 10308.610352 109.0476 2809.030029 113.037369 1916.369995 113.279861 2146.22998 116.45739 1661.23999 124.094711 1932.01001 126.054718 2584.590088 129.102463 33841.738281 130.105453 4105.040039 136.029999 3492.899902 136.039307 52298.320312 137.042847 11778.269531 154.048965 2048.51001 164.033478 6286.5 165.037277 3311.47998 174.159729 3715.340088 181.096527 4338.759766 193.097153 19277.070312 200.12674 2264.870117 226.048843 1971.72998 238.155212 18849.029297 239.157181 2078.590088 252.155197 3993.22998 281.054504 3316.51001 282.059662 4321.839844 299.065826 4504.450195 300.070526 8503.099609 309.191681 3125.860107 317.076202 19664.449219 318.079285 38681.210938 382.222351 4467.620117 391.126099 54464.539062 409.138336 2632.330078 417.100464 2776.820068 435.116119 586988.375 435.237976 3089.459961 453.126678 587404.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016292490 PEPMASS=453.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(22-18(26)4-2-1-3-5-19(27)28)10-14(16)20(29)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31) INCHIAUX=DFALSRZOFOEUGZ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292490 SCANS=10645 50.347301 18475.210938 63.057171 1664.589966 63.76791 1641.209961 86.096733 2928.830078 86.285629 1666.040039 92.548401 9232.990234 92.555 8819.660156 108.044678 3444.0 109.047997 2163.02002 129.102325 3584.0 136.039307 8214.719727 137.042847 3278.97998 176.031784 7223.549805 201.908905 1960.650024 263.830933 1886.300049 282.074188 6327.850098 299.064789 2943.0 300.084381 142711.828125 317.077759 9847.080078 318.096161 42300.628906 391.126587 2147.97998 394.827759 2005.800049 409.134949 6515.680176 417.100433 3242.590088 417.157684 2668.929932 435.115753 216722.90625 435.165802 14257.410156 453.126129 355373.15625 453.17511 18342.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016292493 PEPMASS=448.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(22-18(26)4-2-1-3-5-19(27)28)10-14(16)20(29)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31) INCHIAUX=DFALSRZOFOEUGZ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292493 SCANS=10646 50.019409 1779.27002 52.078751 1793.73999 53.03949 3537.600098 54.228401 2119.860107 54.50687 1817.060059 55.01873 6713.580078 58.673149 1920.680054 67.054893 6325.459961 67.766731 2485.919922 69.070709 112532.257812 69.074539 5185.560059 73.065498 5293.509766 79.054947 79644.273438 80.050087 18449.689453 81.034126 14076.790039 81.070641 4847.609863 92.049896 3861.699951 92.553062 14274.019531 95.037041 12716.400391 95.049789 5636.830078 97.065361 54212.0 107.049522 11019.209961 108.037521 5281.790039 108.044853 110095.007812 110.060463 70457.078125 111.044479 3657.01001 115.075508 4854.649902 122.060059 3915.73999 125.059937 120083.929688 126.055199 25771.259766 132.044861 4400.700195 134.02446 2689.860107 134.060226 7927.069824 136.039398 1795584.375 136.060989 14217.129883 136.0811 2642.580078 136.084229 2837.969971 141.07045 3452.550049 143.070389 112763.703125 145.064682 3297.800049 146.06015 11204.330078 146.096497 5113.910156 148.039307 5129.580078 148.075806 8526.900391 149.045959 2958.899902 152.034241 55478.121094 153.041885 3750.669922 154.049881 72605.257812 154.05954 1622.52002 158.096725 21641.869141 159.043518 4567.830078 160.039642 4095.959961 160.075897 8109.77002 160.111771 7748.540039 161.080536 8227.070312 162.018646 42869.019531 162.054703 11391.959961 162.091476 5160.879883 164.034531 13447.320312 168.08107 5184.129883 169.064392 3878.949951 171.081146 2700.100098 172.075165 4246.52002 174.054672 4097.720215 174.090744 4389.290039 176.034073 28865.050781 176.070114 6766.02002 176.106567 2828.659912 178.049362 5402.169922 180.029175 7695.529785 186.091217 34171.011719 188.070648 14129.25 188.106934 31747.390625 190.04982 33685.179688 190.086746 4294.220215 190.122375 2768.77002 196.076218 6968.600098 204.066132 7731.839844 204.101974 7147.359863 206.265213 2903.02002 214.065399 2526.340088 214.086288 122723.359375 214.107315 3399.570068 216.067993 20368.369141 216.101944 107870.90625 218.08139 17182.529297 225.066803 4326.339844 232.096786 266618.65625 232.120926 3924.310059 234.112457 107315.632812 236.091919 12420.799805 242.081116 58461.089844 242.477448 2400.469971 243.075897 6196.589844 250.080215 4579.330078 250.1073 170501.390625 253.061646 4511.339844 260.091766 254206.25 271.071259 1250489.25 271.131775 10046.610352 278.102264 792157.9375 289.081757 582459.5625 297.050385 5309.330078 315.061737 7402.799805 325.08136 17445.210938 339.096649 5818.069824 349.118011 7172.939941 351.096497 10842.860352 351.134186 23455.890625 367.129089 59966.910156 369.144501 37026.578125 371.12439 3682.879883 377.114044 19559.849609 385.139496 31666.519531 395.123749 991758.125 395.229462 6010.120117 403.186615 3596.72998 413.134308 204483.59375 431.145447 12812.80957 448.244476 6825.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016292495 PEPMASS=448.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Pimelic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C21H22N2O8/c24-16-8-6-12(22-18(26)4-2-1-3-5-19(27)28)10-14(16)20(29)23-13-7-9-17(25)15(11-13)21(30)31/h6-11,24-25H,1-5H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31) INCHIAUX=DFALSRZOFOEUGZ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292495 SCANS=10647 51.198589 1898.619995 52.13982 2088.110107 52.980751 2256.719971 55.018799 4900.77002 55.055168 3581.830078 58.06591 2055.590088 67.055031 8766.330078 69.070686 98622.273438 69.076241 2680.850098 69.52433 3600.389893 71.086052 4538.209961 73.065758 2222.330078 78.603661 2122.72998 79.054947 68232.273438 80.050072 6585.5 81.034103 17015.589844 81.070511 13851.900391 92.550774 26355.880859 93.070518 8693.360352 95.037148 3948.189941 95.049698 6707.029785 95.08606 6174.140137 95.863068 1989.199951 97.065323 69207.34375 97.101509 11848.370117 99.080963 8828.099609 107.049377 5059.75 107.086113 4819.27002 108.044868 40614.550781 109.101562 4050.459961 110.060341 6843.870117 115.407578 2762.280029 121.101677 11929.360352 121.866043 2317.75 125.059898 315538.34375 126.055168 8284.360352 129.102417 5994.350098 131.085617 4326.379883 132.0448 4189.47998 134.024734 3153.810059 136.039352 627517.5625 136.060928 3657.659912 139.11171 9615.549805 140.514221 2303.149902 141.069794 3327.97998 143.058914 5426.330078 143.070389 173133.0 143.083176 4281.680176 143.086578 4436.279785 145.064636 2478.469971 146.060318 6593.870117 146.096405 5368.759766 147.055527 9754.459961 148.039703 4511.120117 148.076218 2274.5 151.11235 2322.040039 152.024521 2683.350098 152.03421 148259.859375 153.042511 3268.139893 154.031387 3478.360107 154.036926 4917.490234 154.049866 175009.328125 158.096252 23486.710938 160.039825 3620.790039 162.019211 9724.55957 162.054688 3322.370117 164.034042 10954.719727 168.080902 3679.610107 169.064651 4835.549805 169.513092 2294.860107 170.096115 3115.780029 172.038895 3228.110107 172.076508 5861.970215 174.054474 3219.050049 176.034134 31843.820312 177.029617 2405.550049 178.04985 4484.629883 179.044647 13391.110352 180.028687 27351.519531 186.055618 2727.959961 186.091293 58678.429688 186.107574 4420.089844 188.106903 33868.75 190.050064 6882.350098 190.087189 3272.870117 191.045441 7109.859863 198.102783 6522.819824 204.065491 6936.540039 204.103592 3130.149902 205.024796 9114.679688 208.097748 4424.25 209.691666 2152.850098 214.065048 4050.330078 214.086105 138189.609375 216.066452 3317.0 216.1017 28373.519531 217.060883 4511.5 218.080505 13433.169922 219.076004 20231.160156 222.076218 6831.069824 231.514069 2734.159912 232.059738 7639.680176 232.072769 4958.410156 232.096771 253248.46875 234.112762 36728.410156 236.092133 15555.110352 242.081207 21744.910156 245.056473 4166.799805 247.072739 4514.160156 250.068665 7500.140137 250.107254 308087.875 260.091644 244694.53125 261.087036 4483.27002 264.085846 3624.649902 271.071503 20740.960938 274.144684 6667.220215 278.039337 13229.0 278.102203 2130341.0 279.106323 3799.909912 284.128326 5615.740234 287.103577 2790.409912 289.081726 18261.310547 302.13678 2829.949951 317.148834 21315.929688 329.148529 5946.529785 345.144531 31355.199219 357.143158 6968.399902 357.181091 9928.990234 385.10199 5002.049805 385.175659 19299.589844 395.123688 57327.699219 403.18631 206879.703125 413.078827 5115.779785 413.134003 105827.203125 430.100098 6144.830078 430.233459 11037.879883 431.145538 31977.820312 448.113739 9997.549805 448.244049 313524.9375 467.217987 3010.889893 END IONS BEGIN IONS TITLE=CCMSLIB00016292497 PEPMASS=515.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Tridecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C27H34N2O8/c30-22-14-12-18(16-20(22)26(34)35)28-24(32)10-8-6-4-2-1-3-5-7-9-11-25(33)29-19-13-15-23(31)21(17-19)27(36)37/h12-17,30-31H,1-11H2,(H,28,32)(H,29,33)(H,34,35)(H,36,37) INCHIAUX=YAQYNHKBOVAGLG-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292497 SCANS=10648 51.244999 30782.199219 53.039532 15903.950195 53.2463 41304.351562 55.018921 13440.870117 55.05521 274810.8125 55.244961 25484.220703 55.247478 59582.511719 57.03437 15865.969727 57.070621 63061.730469 58.453812 11646.230469 62.48877 14201.740234 62.896091 13297.589844 65.039291 11581.030273 67.051453 14070.480469 67.055054 391168.8125 67.289307 13755.480469 68.78466 13348.330078 69.067192 31508.230469 69.070679 338686.53125 71.086273 16826.310547 79.054962 269431.78125 80.05011 217277.375 81.033997 19224.839844 81.070587 820606.75 81.075439 34557.210938 83.049782 41988.511719 83.081299 20467.529297 83.086227 484570.8125 83.649788 13734.0 85.065277 32631.830078 85.101929 20760.449219 86.096916 23413.109375 90.54689 43718.710938 91.054878 115440.820312 92.552223 84548.65625 93.065079 28075.699219 93.070488 297633.8125 94.06562 35728.710938 95.037193 109686.90625 95.049606 49585.441406 95.079689 17193.5 95.086067 727106.3125 95.092216 31596.070312 97.065109 103563.078125 97.101761 258114.953125 104.050087 20444.369141 105.07032 97250.523438 105.814438 13012.830078 106.029358 14987.799805 106.06543 47737.398438 107.04953 18481.330078 107.085907 299524.28125 108.044823 928379.9375 108.05098 11446.610352 109.028847 17180.130859 109.065376 28688.609375 109.101677 126897.710938 110.060493 200387.8125 111.080643 83290.046875 111.116943 15859.419922 117.070152 25106.580078 118.028999 22579.910156 118.065361 63039.898438 119.085693 82224.382812 120.044617 68991.546875 120.081169 27554.869141 121.101448 295250.78125 122.060272 209677.890625 123.080627 23613.779297 123.117027 74397.546875 125.096291 33333.089844 126.055229 156641.984375 129.102371 156178.65625 130.065552 38983.519531 131.08551 61055.460938 132.044464 209114.0625 132.080414 33465.238281 133.101105 25142.830078 134.023804 31412.089844 134.060013 157779.078125 135.066818 16634.660156 135.11676 68163.382812 136.017471 57220.019531 136.039368 7561754.5 136.060577 51513.320312 136.074615 120472.976562 137.132965 38499.761719 138.054749 48379.261719 139.111984 22940.150391 143.072708 15551.69043 144.044846 20978.359375 144.080521 24300.25 145.064529 26540.179688 145.100983 29415.449219 146.023621 203040.953125 146.06015 319917.5625 147.0439 33225.890625 147.116776 61353.039062 148.039581 142473.390625 148.075867 184147.1875 149.132309 55679.800781 150.05484 91514.117188 152.034225 910025.875 153.041794 21915.789062 154.049866 1496586.75 156.080856 18135.980469 158.05983 59132.351562 158.096176 18089.359375 159.067993 33144.878906 160.039413 383718.71875 160.075623 120439.09375 161.047226 19633.779297 161.132294 50736.210938 162.018524 63881.179688 162.041595 33734.761719 162.054916 536242.0625 162.091705 28771.810547 163.148087 229622.09375 164.03418 382422.8125 164.070663 29656.039062 165.127655 34519.609375 166.049896 241209.625 170.096558 17423.509766 172.039185 98519.34375 172.075562 68918.617188 173.083694 27168.560547 173.132385 66204.289062 174.031998 22882.099609 174.054932 511178.78125 174.090149 71383.34375 175.039124 17665.859375 175.062851 18436.119141 176.03447 57045.511719 176.070892 88680.953125 176.107071 19839.480469 178.049881 684655.0625 178.065628 33719.039062 179.057602 55736.539062 180.02948 149966.53125 180.06546 122154.726562 181.158844 100712.101562 184.076233 37614.800781 186.054626 47756.441406 186.091385 53891.101562 188.034256 247025.84375 188.049744 22716.919922 188.052963 17424.210938 188.070496 204529.9375 188.10733 51309.820312 190.03215 31985.070312 190.049866 1849759.875 191.143356 18722.259766 192.047989 16120.169922 192.065506 446970.4375 198.054688 42828.511719 198.091156 34217.128906 199.099228 17535.019531 200.034073 357108.96875 200.070099 70010.882812 200.10701 41420.949219 202.049759 452841.0625 202.085983 95723.15625 203.057831 31036.359375 204.065552 1586579.625 204.096603 21978.919922 206.081039 59027.160156 208.059769 34022.699219 209.15451 17285.660156 210.090881 18060.339844 212.070679 32183.570312 214.049957 112855.148438 214.086075 90992.65625 214.122147 28218.199219 215.057144 17908.210938 215.094925 20119.089844 216.030441 52034.179688 216.065536 2115699.5 216.101013 76385.203125 218.045654 17569.429688 218.08107 168732.546875 220.096924 48106.121094 222.0755 98817.546875 226.048828 29182.529297 226.085464 25824.869141 226.122787 17034.650391 227.05806 15640.980469 228.065323 174266.578125 228.101639 48676.539062 230.081039 171644.734375 232.096405 138025.109375 236.092331 91237.578125 242.080048 87105.65625 242.116882 17942.0 244.096756 118357.070312 246.111862 75093.851562 250.106552 94411.601562 253.061203 47782.128906 254.190536 19419.349609 256.097351 77442.109375 256.169189 18146.169922 258.112305 53409.210938 260.127991 54155.941406 264.123962 93840.859375 270.184662 58045.171875 271.071289 198213.40625 272.199463 110126.890625 274.1427 19981.240234 278.139496 27803.980469 280.169983 60064.46875 282.186371 62341.300781 284.136444 16277.019531 284.162903 71062.039062 289.082336 154849.890625 292.155731 18063.789062 295.070984 24105.890625 298.180023 658539.625 298.214294 25202.619141 302.174713 32910.300781 308.163849 47996.769531 316.190552 970020.375 318.207214 42511.710938 324.158417 46453.148438 325.081909 24674.929688 326.174927 3138741.75 334.200989 721154.1875 344.185547 7087222.5 344.217926 119652.90625 344.269958 35746.859375 362.075317 40052.539062 362.101257 132675.15625 362.120117 76795.140625 362.195984 19626928.0 362.268311 124763.179688 362.289673 141742.703125 362.31662 55832.550781 387.209106 16406.599609 433.212952 48436.148438 443.19516 136145.015625 444.388123 27753.460938 451.222076 30394.539062 461.207001 592988.125 479.217468 844354.25 497.227936 1167159.0 515.23938 27656.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016292499 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Suberic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C22H24N2O8/c25-17-9-7-13(23-19(27)5-3-1-2-4-6-20(28)29)11-15(17)21(30)24-14-8-10-18(26)16(12-14)22(31)32/h7-12,25-26H,1-6H2,(H,23,27)(H,24,30)(H,28,29)(H,31,32) INCHIAUX=HYRYWGPNBVCVGZ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292499 SCANS=10649 51.747921 15762.830078 55.0187 29773.419922 55.055191 145808.703125 67.055069 132008.265625 69.070686 98261.179688 73.02861 22413.589844 73.322197 13977.240234 77.766533 14667.730469 79.05481 59027.851562 80.050194 95048.429688 81.070503 38440.480469 83.086212 536311.875 84.109703 14017.639648 91.054802 80209.421875 92.551407 77927.703125 93.070457 284006.4375 95.037163 30018.099609 95.049767 55693.648438 95.086052 282301.25 97.065247 57914.261719 103.054031 32190.25 108.037552 24961.480469 108.044777 414076.21875 109.064941 24465.619141 110.060501 63591.949219 111.080849 558458.125 118.065788 20865.089844 120.044563 29673.660156 121.064987 195246.96875 121.072899 28271.679688 122.060417 32063.410156 126.055367 63777.101562 129.103012 17369.099609 130.065643 30507.359375 132.044495 97441.4375 134.023651 18980.439453 134.06015 65272.328125 136.039352 4312251.5 139.075455 966451.375 139.08432 11833.0 144.081024 21759.660156 146.023682 64799.558594 146.060226 175759.734375 148.0392 68501.742188 152.034241 900702.0 152.046707 33751.679688 154.036972 30003.240234 154.049927 899584.375 154.059586 16768.990234 156.080063 17279.169922 157.085907 147893.203125 158.059982 29312.429688 159.424301 17948.289062 160.039307 130006.203125 160.07605 21941.429688 160.112152 66656.523438 162.0186 98996.351562 162.054764 43082.039062 164.034241 132448.59375 170.059708 22595.580078 172.039764 44750.800781 172.075638 35230.210938 172.112137 148218.34375 174.054459 53706.128906 174.09082 18414.400391 176.034241 307863.09375 176.585327 17691.830078 178.049698 80628.460938 179.057449 28728.039062 180.029694 107104.070312 182.096207 22257.259766 184.112366 59021.910156 185.082031 18290.699219 186.055099 35561.210938 186.09166 28079.740234 188.034286 24409.810547 190.050369 114833.796875 192.066452 30845.669922 200.071045 21168.279297 200.106964 270313.71875 202.12262 447371.90625 204.065933 38395.351562 204.102829 49805.960938 210.091415 38425.660156 212.118256 180349.71875 228.07811 28572.349609 228.10173 1164312.875 230.117889 38898.300781 232.097427 22528.240234 246.112366 2022068.75 256.096344 356434.90625 259.46933 19079.359375 264.122894 732626.875 271.071228 153139.421875 274.107208 1970594.625 281.250793 20423.960938 289.08197 157614.171875 291.247101 22728.289062 292.117706 12035553.0 292.185608 68177.546875 292.203705 27209.189453 325.081116 43886.929688 391.128021 169012.09375 409.139313 759924.375 409.193542 37420.429688 427.149658 312875.09375 445.159393 25644.099609 468.349579 22782.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016292501 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Suberic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C22H24N2O8/c25-17-9-7-13(23-19(27)5-3-1-2-4-6-20(28)29)11-15(17)21(30)24-14-8-10-18(26)16(12-14)22(31)32/h7-12,25-26H,1-6H2,(H,23,27)(H,24,30)(H,28,29)(H,31,32) INCHIAUX=HYRYWGPNBVCVGZ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292501 SCANS=10650 55.01865 3253.969971 55.05521 22228.210938 67.055077 11103.400391 69.070557 6714.049805 69.630913 2206.030029 79.054863 8753.019531 80.050171 26202.720703 80.619904 1867.23999 81.070396 4750.660156 83.086243 56034.800781 91.05481 8476.69043 92.050049 2147.360107 92.551514 11153.320312 93.070534 27415.710938 94.065613 3943.129883 95.036972 11441.799805 95.049629 5048.25 95.086067 16591.970703 97.065147 3506.379883 103.054321 4433.140137 108.044838 97777.0 109.065002 3873.459961 110.052727 2971.949951 110.060478 71361.789062 110.066277 1324.560059 111.044151 3886.419922 111.080849 38345.140625 120.044357 3015.659912 121.065048 21760.189453 122.060303 11787.5 126.055183 28592.349609 129.102493 13567.849609 130.105988 2549.429932 132.044205 5788.72998 134.060104 9128.099609 136.039383 1097191.875 136.060638 7767.589844 136.067062 3318.340088 137.042618 5302.240234 137.05925 2707.179932 139.075363 51996.488281 144.08165 2201.860107 146.022827 2427.25 146.060104 15829.980469 148.039322 7048.560059 148.076126 3591.02002 150.054993 3037.51001 152.034332 48034.398438 154.049927 54510.75 157.086304 9738.400391 158.095734 2550.590088 160.039261 10778.519531 160.075912 3840.620117 160.112396 4362.02002 162.018692 17440.679688 162.054947 9856.429688 164.034348 18917.919922 166.050018 2932.909912 172.075867 5767.02002 172.112183 11458.450195 174.053772 2354.209961 174.091003 6352.810059 174.159866 3112.23999 175.096771 3868.370117 175.162567 2616.179932 176.034271 26887.720703 178.04982 34915.96875 179.057587 3983.669922 180.028778 6088.5 182.097473 2112.27002 184.075974 2736.699951 184.111923 4261.100098 186.091034 6631.189941 188.034103 5428.290039 188.107788 3104.540039 190.049866 114462.867188 190.067368 3990.47998 193.09697 4858.799805 194.100891 3917.610107 200.069733 2403.469971 200.107178 27322.560547 202.085953 5265.759766 202.105408 3557.959961 202.122864 36346.460938 203.081314 2314.949951 204.065552 4793.970215 204.101746 7651.950195 210.091095 6277.709961 212.118561 13418.089844 216.02948 8950.040039 218.08168 3408.629883 218.117188 3337.580078 228.10173 85949.867188 228.124817 2286.98999 230.080231 2858.52002 230.117813 16173.589844 232.096863 4164.620117 238.1539 2443.929932 239.158127 4640.540039 246.112442 198581.0625 253.061584 13159.620117 256.09668 93432.65625 264.123138 43416.808594 271.07132 233487.21875 274.1073 143419.890625 289.081818 199477.265625 292.117767 594641.375 307.071564 3127.98999 310.194153 3400.969971 313.081329 24803.789062 325.051636 2487.290039 325.081543 121715.976562 339.134583 2556.530029 353.150299 2552.659912 363.132111 4770.129883 365.14978 2977.570068 380.75238 2482.159912 381.144043 31487.089844 391.076874 4080.080078 391.128723 168071.1875 391.181 2445.97998 409.139343 511001.03125 427.150238 129848.9375 427.210175 4129.870117 445.231781 2454.850098 447.054932 2621.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016292503 PEPMASS=462.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Suberic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C22H24N2O8/c25-17-9-7-13(23-19(27)5-3-1-2-4-6-20(28)29)11-15(17)21(30)24-14-8-10-18(26)16(12-14)22(31)32/h7-12,25-26H,1-6H2,(H,23,27)(H,24,30)(H,28,29)(H,31,32) INCHIAUX=HYRYWGPNBVCVGZ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292503 SCANS=10651 55.055141 13020.450195 60.815239 1901.439941 67.054916 8595.660156 69.070633 6816.879883 74.820343 2294.469971 79.054863 6304.390137 80.050102 11162.969727 80.929626 2072.419922 81.070328 3646.120117 83.081337 2338.199951 83.086182 34725.238281 86.097038 4966.080078 89.060516 2892.02002 91.054817 5903.589844 92.55146 4785.240234 93.070602 17859.769531 95.036926 8118.799805 95.049553 4003.75 95.086098 12602.089844 96.623993 2378.040039 97.06498 3684.360107 103.054771 2298.47998 108.044792 47367.320312 109.065193 4513.580078 110.060463 49481.441406 111.044594 2471.030029 111.080811 30066.580078 112.076263 4322.640137 120.044868 2864.030029 121.064751 12302.44043 122.060097 9209.080078 123.091522 3581.110107 126.055428 11950.929688 129.102371 24940.279297 130.086288 2412.060059 132.044846 4563.040039 134.059937 4521.22998 136.011368 3414.350098 136.039352 746179.25 136.060135 4263.149902 139.075455 39170.179688 144.081039 2587.98999 145.049316 6440.660156 146.059738 10554.110352 148.039673 2923.550049 152.034225 25466.75 154.049896 32483.419922 156.149109 2875.300049 157.086044 6142.009766 159.065704 2676.949951 160.11232 3213.48999 162.018173 17740.630859 162.055054 7471.720215 164.033813 15257.700195 172.076035 3647.870117 172.112366 8834.830078 174.054977 2383.870117 174.091766 3644.290039 175.097015 2866.379883 176.034515 14832.240234 176.070633 3763.820068 178.049744 29168.589844 180.029327 3975.810059 185.084 2272.429932 186.090973 3659.100098 188.034897 3500.909912 190.049881 70904.0 192.066147 2916.48999 200.107056 16011.5 202.086151 2801.090088 202.122787 27280.279297 204.066132 3972.129883 204.102097 6486.459961 210.090851 3800.120117 212.070084 2180.72998 212.118301 7209.160156 216.029846 4338.660156 217.069916 5981.879883 218.083252 2370.709961 218.118622 2664.360107 225.06546 2274.330078 228.101578 62216.75 230.082596 2159.810059 230.117096 13264.94043 232.096176 3385.419922 236.093582 2237.129883 244.095718 2686.629883 246.085739 2202.629883 246.112274 148012.828125 246.13826 4471.790039 247.079529 2317.860107 248.127777 2691.929932 250.10495 2345.600098 253.060486 8749.330078 256.096649 68017.492188 262.277374 2737.449951 264.122711 29718.990234 271.041351 4400.649902 271.071136 197776.75 274.084198 1740.910034 274.107086 114809.796875 278.102783 5632.279785 289.081665 187824.109375 292.117676 504139.96875 307.13736 4829.910156 309.140991 6166.109863 313.081604 25239.660156 325.081635 97010.90625 346.149445 16373.110352 359.158905 2328.189941 363.13324 3278.399902 365.148285 5482.640137 381.144135 22060.009766 391.07724 4891.370117 391.128693 129017.976562 391.203857 20653.0 409.139221 727506.9375 409.251007 4791.580078 417.202057 11226.94043 427.08963 3859.389893 427.149933 164997.046875 427.209106 3843.5 445.160278 4620.649902 453.470306 2465.01001 453.536621 2758.850098 462.258453 20808.089844 462.325439 4846.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016292505 PEPMASS=515.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Tridecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C27H34N2O8/c30-22-14-12-18(16-20(22)26(35)29-19-13-15-23(31)21(17-19)27(36)37)28-24(32)10-8-6-4-2-1-3-5-7-9-11-25(33)34/h12-17,30-31H,1-11H2,(H,28,32)(H,29,35)(H,33,34)(H,36,37) INCHIAUX=IOEZGSWLUIUDQN-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292505 SCANS=10652 51.244999 30782.199219 53.039532 15903.950195 53.2463 41304.351562 55.018921 13440.870117 55.05521 274810.8125 55.244961 25484.220703 55.247478 59582.511719 57.03437 15865.969727 57.070621 63061.730469 58.453812 11646.230469 62.48877 14201.740234 62.896091 13297.589844 65.039291 11581.030273 67.051453 14070.480469 67.055054 391168.8125 67.289307 13755.480469 68.78466 13348.330078 69.067192 31508.230469 69.070679 338686.53125 71.086273 16826.310547 79.054962 269431.78125 80.05011 217277.375 81.033997 19224.839844 81.070587 820606.75 81.075439 34557.210938 83.049782 41988.511719 83.081299 20467.529297 83.086227 484570.8125 83.649788 13734.0 85.065277 32631.830078 85.101929 20760.449219 86.096916 23413.109375 90.54689 43718.710938 91.054878 115440.820312 92.552223 84548.65625 93.065079 28075.699219 93.070488 297633.8125 94.06562 35728.710938 95.037193 109686.90625 95.049606 49585.441406 95.079689 17193.5 95.086067 727106.3125 95.092216 31596.070312 97.065109 103563.078125 97.101761 258114.953125 104.050087 20444.369141 105.07032 97250.523438 105.814438 13012.830078 106.029358 14987.799805 106.06543 47737.398438 107.04953 18481.330078 107.085907 299524.28125 108.044823 928379.9375 108.05098 11446.610352 109.028847 17180.130859 109.065376 28688.609375 109.101677 126897.710938 110.060493 200387.8125 111.080643 83290.046875 111.116943 15859.419922 117.070152 25106.580078 118.028999 22579.910156 118.065361 63039.898438 119.085693 82224.382812 120.044617 68991.546875 120.081169 27554.869141 121.101448 295250.78125 122.060272 209677.890625 123.080627 23613.779297 123.117027 74397.546875 125.096291 33333.089844 126.055229 156641.984375 129.102371 156178.65625 130.065552 38983.519531 131.08551 61055.460938 132.044464 209114.0625 132.080414 33465.238281 133.101105 25142.830078 134.023804 31412.089844 134.060013 157779.078125 135.066818 16634.660156 135.11676 68163.382812 136.017471 57220.019531 136.039368 7561754.5 136.060577 51513.320312 136.074615 120472.976562 137.132965 38499.761719 138.054749 48379.261719 139.111984 22940.150391 143.072708 15551.69043 144.044846 20978.359375 144.080521 24300.25 145.064529 26540.179688 145.100983 29415.449219 146.023621 203040.953125 146.06015 319917.5625 147.0439 33225.890625 147.116776 61353.039062 148.039581 142473.390625 148.075867 184147.1875 149.132309 55679.800781 150.05484 91514.117188 152.034225 910025.875 153.041794 21915.789062 154.049866 1496586.75 156.080856 18135.980469 158.05983 59132.351562 158.096176 18089.359375 159.067993 33144.878906 160.039413 383718.71875 160.075623 120439.09375 161.047226 19633.779297 161.132294 50736.210938 162.018524 63881.179688 162.041595 33734.761719 162.054916 536242.0625 162.091705 28771.810547 163.148087 229622.09375 164.03418 382422.8125 164.070663 29656.039062 165.127655 34519.609375 166.049896 241209.625 170.096558 17423.509766 172.039185 98519.34375 172.075562 68918.617188 173.083694 27168.560547 173.132385 66204.289062 174.031998 22882.099609 174.054932 511178.78125 174.090149 71383.34375 175.039124 17665.859375 175.062851 18436.119141 176.03447 57045.511719 176.070892 88680.953125 176.107071 19839.480469 178.049881 684655.0625 178.065628 33719.039062 179.057602 55736.539062 180.02948 149966.53125 180.06546 122154.726562 181.158844 100712.101562 184.076233 37614.800781 186.054626 47756.441406 186.091385 53891.101562 188.034256 247025.84375 188.049744 22716.919922 188.052963 17424.210938 188.070496 204529.9375 188.10733 51309.820312 190.03215 31985.070312 190.049866 1849759.875 191.143356 18722.259766 192.047989 16120.169922 192.065506 446970.4375 198.054688 42828.511719 198.091156 34217.128906 199.099228 17535.019531 200.034073 357108.96875 200.070099 70010.882812 200.10701 41420.949219 202.049759 452841.0625 202.085983 95723.15625 203.057831 31036.359375 204.065552 1586579.625 204.096603 21978.919922 206.081039 59027.160156 208.059769 34022.699219 209.15451 17285.660156 210.090881 18060.339844 212.070679 32183.570312 214.049957 112855.148438 214.086075 90992.65625 214.122147 28218.199219 215.057144 17908.210938 215.094925 20119.089844 216.030441 52034.179688 216.065536 2115699.5 216.101013 76385.203125 218.045654 17569.429688 218.08107 168732.546875 220.096924 48106.121094 222.0755 98817.546875 226.048828 29182.529297 226.085464 25824.869141 226.122787 17034.650391 227.05806 15640.980469 228.065323 174266.578125 228.101639 48676.539062 230.081039 171644.734375 232.096405 138025.109375 236.092331 91237.578125 242.080048 87105.65625 242.116882 17942.0 244.096756 118357.070312 246.111862 75093.851562 250.106552 94411.601562 253.061203 47782.128906 254.190536 19419.349609 256.097351 77442.109375 256.169189 18146.169922 258.112305 53409.210938 260.127991 54155.941406 264.123962 93840.859375 270.184662 58045.171875 271.071289 198213.40625 272.199463 110126.890625 274.1427 19981.240234 278.139496 27803.980469 280.169983 60064.46875 282.186371 62341.300781 284.136444 16277.019531 284.162903 71062.039062 289.082336 154849.890625 292.155731 18063.789062 295.070984 24105.890625 298.180023 658539.625 298.214294 25202.619141 302.174713 32910.300781 308.163849 47996.769531 316.190552 970020.375 318.207214 42511.710938 324.158417 46453.148438 325.081909 24674.929688 326.174927 3138741.75 334.200989 721154.1875 344.185547 7087222.5 344.217926 119652.90625 344.269958 35746.859375 362.075317 40052.539062 362.101257 132675.15625 362.120117 76795.140625 362.195984 19626928.0 362.268311 124763.179688 362.289673 141742.703125 362.31662 55832.550781 387.209106 16406.599609 433.212952 48436.148438 443.19516 136145.015625 444.388123 27753.460938 451.222076 30394.539062 461.207001 592988.125 479.217468 844354.25 497.227936 1167159.0 515.23938 27656.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016292507 PEPMASS=501.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Dodecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C26H32N2O8/c29-21-13-11-17(27-23(31)9-7-5-3-1-2-4-6-8-10-24(32)33)15-19(21)25(34)28-18-12-14-22(30)20(16-18)26(35)36/h11-16,29-30H,1-10H2,(H,27,31)(H,28,34)(H,32,33)(H,35,36) INCHIAUX=ALTKKDCTLFUWQQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292507 SCANS=10653 51.688969 3611.810059 53.69009 5476.009766 55.055019 10357.490234 58.06588 6792.830078 67.055153 24867.890625 69.070709 16329.769531 73.001228 1892.189941 79.055023 10702.620117 80.050201 9617.709961 81.070549 27358.529297 83.049881 3474.320068 83.08606 18136.550781 84.081512 4683.279785 85.380722 1987.099976 86.097092 5888.569824 87.043968 2932.419922 91.054893 5756.160156 92.548279 7267.709961 92.554749 8311.400391 93.070503 16883.810547 95.037109 3589.790039 95.086067 18477.630859 97.065483 5753.509766 97.101822 4276.430176 104.050003 2656.02002 105.070618 3666.449951 107.08593 20751.119141 108.044746 39947.460938 109.065033 2339.639893 109.101517 10548.780273 110.060226 9599.299805 111.080627 3626.97998 115.123138 8958.400391 117.070137 2170.040039 120.081512 2975.709961 121.064293 2205.459961 121.101486 10316.780273 122.06012 6716.0 123.116798 4649.419922 125.104767 3744.169922 126.055351 8026.379883 129.102386 173046.484375 132.044678 8299.330078 133.101196 3169.060059 133.814606 2293.040039 134.060013 5277.25 135.116989 4764.009766 136.039352 368576.40625 136.075165 4182.939941 146.02478 4898.209961 146.060196 12884.870117 147.116577 3087.090088 148.039688 6141.649902 148.075592 8933.240234 149.132355 20212.990234 151.084167 2852.689941 151.111755 4537.870117 152.034241 46115.519531 154.037033 3489.070068 154.04985 87981.828125 158.060059 2903.219971 160.039276 17570.929688 160.076385 5391.600098 162.054871 24864.339844 162.090256 2816.840088 164.034088 19339.509766 166.050186 9515.25 167.143433 10375.070312 170.117111 2934.659912 172.039352 5185.859863 172.075516 4241.490234 174.05513 17768.589844 174.091553 2471.050049 176.07135 4198.240234 178.049896 24925.939453 179.056702 4813.27002 180.029144 5214.049805 180.06572 2535.959961 184.075653 3309.719971 186.055161 2377.939941 186.091217 5137.379883 186.15979 4544.339844 188.034286 13288.280273 188.070663 6294.839844 190.049973 76642.90625 192.065475 22586.300781 193.096695 4435.430176 196.142044 52541.0 198.055664 3292.080078 198.09227 2255.780029 200.033844 15108.290039 200.070648 6126.390137 200.108109 3033.860107 202.050491 11756.570312 202.086044 3545.52002 203.285446 2507.530029 204.065536 65865.179688 206.080658 4435.629883 209.852753 2682.47998 214.049683 5417.109863 214.086151 3539.149902 216.065536 87188.0625 218.081284 7626.950195 218.118515 2151.399902 222.076157 8251.69043 228.065826 4762.47998 228.10318 2751.97998 230.080994 8263.55957 232.097046 3995.070068 236.09079 7118.209961 242.080444 2906.73999 244.096405 3661.110107 246.112991 2449.560059 250.107864 6206.52002 253.060501 3510.48999 256.096802 4084.429932 256.170715 3406.959961 266.154755 3060.02002 268.170593 3032.159912 270.148743 3020.76001 271.072449 11207.299805 278.139404 2656.209961 278.178406 2552.209961 284.164917 19663.929688 288.1604 5706.759766 289.082153 8157.359863 296.255402 2847.219971 302.174591 47401.820312 312.121857 4509.109863 312.15921 169800.765625 320.185425 44474.699219 328.18927 4480.029785 330.169769 401672.71875 348.093201 6822.009766 348.18042 1120397.125 429.177704 5923.430176 447.191528 33811.609375 465.202087 59469.011719 483.213165 91359.796875 521.087524 2772.139893 END IONS BEGIN IONS TITLE=CCMSLIB00016292509 PEPMASS=501.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Dodecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C26H32N2O8/c29-21-13-11-17(27-23(31)9-7-5-3-1-2-4-6-8-10-24(32)33)15-19(21)25(34)28-18-12-14-22(30)20(16-18)26(35)36/h11-16,29-30H,1-10H2,(H,27,31)(H,28,34)(H,32,33)(H,35,36) INCHIAUX=ALTKKDCTLFUWQQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292509 SCANS=10654 51.6889 5207.910156 53.689991 5728.580078 55.018929 2633.350098 55.05513 15333.370117 57.070629 4540.52002 58.066029 3869.889893 64.933067 2307.780029 67.055077 32668.289062 69.067642 2704.699951 69.070686 29137.869141 69.90712 2459.580078 72.823883 2145.25 79.054993 14659.519531 80.050133 17004.939453 81.066071 3988.449951 81.070557 52421.789062 83.049782 3391.120117 83.086197 35747.269531 84.180847 2537.659912 86.097137 13501.450195 87.043907 4816.910156 91.05468 10301.230469 92.553627 9201.80957 93.070473 29942.460938 95.036957 11184.860352 95.049873 4160.72998 95.086197 25088.080078 97.065247 9704.259766 97.101646 6277.609863 105.07019 11059.389648 106.065468 4648.330078 107.085876 20645.119141 108.044762 62639.929688 109.065086 2395.639893 109.101578 18380.660156 110.060143 14919.549805 111.080917 9145.290039 114.091522 3927.899902 118.065239 4169.47998 120.044487 5476.77002 121.101303 11241.830078 122.060211 14434.959961 122.081367 5936.589844 123.117233 6963.959961 125.096298 2948.75 126.055122 21226.199219 129.093201 5360.569824 129.102341 57684.140625 130.064743 5140.350098 130.106308 16838.599609 131.085495 4706.959961 132.044342 11912.639648 132.080978 3328.620117 133.101471 4157.870117 134.023636 2921.590088 134.060028 9528.110352 135.116562 10351.490234 136.039352 622386.25 136.061096 4407.430176 136.075165 7958.089844 138.054642 4218.97998 142.086151 7630.040039 144.080673 4162.700195 146.02388 10498.80957 146.060074 21869.119141 148.039536 5332.180176 148.075607 10846.679688 149.132553 27484.189453 150.054718 3811.459961 151.111755 7477.350098 152.034317 73240.578125 154.037155 6168.970215 154.049866 139971.203125 154.059494 2759.02002 154.086212 7893.879883 155.089554 4465.120117 158.059692 3437.449951 159.116959 6723.72998 160.038956 27899.189453 160.075562 9822.099609 162.055023 37782.988281 162.091202 3422.709961 164.034027 26415.880859 166.050201 14393.089844 167.142853 11374.339844 170.060593 2693.159912 172.038971 6994.109863 172.075775 8539.669922 174.054947 26688.800781 174.090881 8109.669922 176.034134 4253.779785 176.070633 7247.689941 177.127396 3498.929932 178.049698 39469.390625 178.086609 3030.889893 179.058167 5625.640137 180.029053 11389.919922 180.065781 8396.400391 180.832886 3564.76001 186.091415 5143.75 188.034073 21235.119141 188.070511 10520.370117 188.107391 4383.990234 190.04985 117028.609375 192.065536 36597.449219 198.055008 3296.860107 198.091354 3658.810059 200.034515 23406.609375 200.070724 4105.490234 200.106903 5878.680176 202.050171 20850.769531 202.08699 5165.640137 204.065567 110382.320312 206.082474 4905.669922 210.091476 3285.820068 214.050003 9935.370117 214.085922 5971.560059 216.033127 4063.689941 216.065491 142017.90625 216.098038 4938.990234 218.081085 15777.209961 222.075806 7254.359863 228.066162 8569.150391 230.081512 14735.179688 232.097412 5765.549805 236.09137 12369.950195 238.155136 6172.359863 242.081528 3698.669922 244.096024 6179.189941 246.111801 5332.490234 250.107193 9258.400391 253.062119 3495.840088 256.096527 6876.069824 256.16925 3328.540039 258.186188 4476.5 264.123566 8252.0 266.153412 6343.390137 268.169983 9329.30957 270.147675 3250.669922 271.071014 20128.429688 284.165009 32444.910156 288.158539 8133.629883 289.081635 14653.719727 294.149109 4035.199951 302.175079 80064.351562 312.121246 5739.919922 312.159241 243862.59375 312.196533 5712.72998 320.185516 79911.632812 330.169739 632362.5625 348.18042 1891127.875 348.248779 11454.459961 348.268616 11257.30957 373.278717 4067.77002 384.272522 9144.849609 385.277283 30470.150391 429.179077 9489.650391 429.333588 6884.589844 430.334778 40019.039062 447.190613 52164.441406 465.201752 103240.523438 465.269135 3988.159912 483.212555 142082.859375 485.383942 3137.050049 501.222748 4670.600098 501.368805 8169.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016292511 PEPMASS=523.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Dodecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C26H32N2O8/c29-21-13-11-17(27-23(31)9-7-5-3-1-2-4-6-8-10-24(32)33)15-19(21)25(34)28-18-12-14-22(30)20(16-18)26(35)36/h11-16,29-30H,1-10H2,(H,27,31)(H,28,34)(H,32,33)(H,35,36) INCHIAUX=ALTKKDCTLFUWQQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292511 SCANS=10655 51.244652 4152.259766 54.101379 2009.579956 54.131401 2884.300049 56.129631 6127.52002 56.132591 58297.210938 58.13063 6094.529785 58.133759 57936.820312 79.226196 1820.160034 86.096962 3922.639893 92.548073 7811.919922 92.554657 10490.549805 105.172897 2084.449951 129.102249 4539.490234 130.798569 2997.639893 136.039368 9789.320312 137.059235 3487.370117 144.044846 3514.550049 145.522552 2251.060059 158.021713 3197.320068 176.031204 3360.98999 200.071152 5850.189941 201.074432 3863.780029 207.024429 4724.990234 253.14093 4375.72998 279.04538 6894.27002 309.961761 2130.389893 370.161285 18970.539062 380.356995 2452.01001 388.172668 15088.759766 443.195435 8776.19043 461.153687 2275.040039 461.204498 118302.21875 469.171783 4535.27002 472.734894 2684.929932 479.216736 7179.419922 487.183289 51202.730469 505.040527 6894.620117 505.194427 1049799.125 523.043579 7131.410156 523.205078 1057245.0 523.371216 11921.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016292513 PEPMASS=518.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Dodecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C26H32N2O8/c29-21-13-11-17(27-23(31)9-7-5-3-1-2-4-6-8-10-24(32)33)15-19(21)25(34)28-18-12-14-22(30)20(16-18)26(35)36/h11-16,29-30H,1-10H2,(H,27,31)(H,28,34)(H,32,33)(H,35,36) INCHIAUX=ALTKKDCTLFUWQQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292513 SCANS=10656 51.686409 8345.339844 51.689011 42265.25 53.687408 5881.72998 53.690189 64427.121094 55.055031 15877.519531 57.07082 3109.360107 63.024319 3503.350098 67.055077 31161.470703 69.070747 27582.689453 79.054802 18804.019531 80.050171 31456.880859 81.070541 42862.429688 83.06588 3226.439941 83.086288 28536.650391 89.35881 3092.649902 90.222443 3290.75 91.054604 11934.980469 92.050201 6058.810059 92.553886 16485.869141 93.070534 30465.009766 94.065933 6625.02002 95.037338 16518.599609 95.049309 3369.320068 95.086067 19964.369141 97.065247 11262.480469 97.10144 6408.069824 97.244133 3141.97998 105.070129 7900.350098 107.085983 27291.539062 108.044823 122715.09375 109.10173 12124.009766 110.060478 57759.300781 111.080727 8013.27002 118.065628 4975.529785 119.085762 6878.029785 121.101402 16987.060547 122.060089 25880.5 123.091766 4676.680176 123.11692 7270.759766 126.05497 32330.300781 129.102615 4335.319824 130.065323 4388.569824 131.085907 5654.02002 132.044266 8271.790039 133.101547 9483.519531 134.060013 12083.55957 135.11702 11591.799805 136.039368 1461058.125 136.060699 9154.679688 136.074219 8892.75 138.055008 4904.75 145.100708 3774.389893 146.023499 7667.060059 146.06012 26843.730469 147.116821 6113.080078 148.039658 15569.120117 148.050629 3251.959961 148.075912 15035.799805 149.132446 28126.039062 150.055054 4686.149902 152.034012 44104.800781 153.179108 3620.73999 154.049805 42630.078125 160.039734 14504.179688 160.075623 11773.200195 162.018616 8321.339844 162.055099 61678.859375 162.091034 5803.990234 164.033798 31910.810547 166.050003 8168.870117 167.143051 7482.720215 167.212891 3691.090088 172.039413 8487.570312 172.07547 5802.72998 174.054718 28638.669922 174.091171 5454.810059 176.070938 14274.660156 178.049789 81028.078125 178.083939 4130.819824 180.028915 5211.939941 184.076202 6106.799805 186.055328 7112.5 186.091415 13748.099609 188.03363 19507.789062 188.070663 11041.719727 188.106262 6850.02002 190.031555 6399.22998 190.049896 352600.625 192.065186 27144.0 200.034531 25988.630859 200.070541 12911.80957 200.106857 6105.509766 202.050049 17405.410156 202.086334 16034.360352 204.027893 4755.509766 204.065536 73668.523438 212.069839 3877.870117 214.050827 5352.430176 214.086121 15522.049805 216.030136 30686.429688 216.065262 96288.34375 216.100677 5106.299805 218.081543 12100.009766 225.065842 4821.52002 228.065704 11106.169922 228.101898 6220.319824 230.081726 11118.55957 231.158401 7923.279785 244.096298 6352.899902 253.060806 36491.730469 255.076599 4014.459961 256.097137 5646.5 266.154419 10596.019531 268.169281 8226.370117 270.149078 7043.060059 271.07132 119066.148438 273.088074 10510.379883 274.179413 9974.5 279.076172 4301.290039 282.145905 4225.410156 284.164001 38745.679688 286.180206 9486.410156 289.081665 267690.9375 293.052979 4795.259766 294.148987 11670.679688 295.072571 9475.200195 300.157379 7471.859863 302.174866 105832.5 304.189453 20113.720703 307.070557 8838.959961 310.144073 16627.699219 312.122009 8122.22998 312.15918 338881.34375 313.079865 3618.040039 320.185791 26393.910156 325.081726 33300.46875 328.154358 10887.139648 330.1698 617580.1875 348.18045 705710.3125 349.082947 4210.799805 356.147369 6285.950195 365.205353 5088.959961 391.199921 8655.379883 403.201996 4728.27002 405.18103 12588.290039 419.196106 36768.710938 429.178345 24921.169922 437.207275 35884.359375 447.191437 414058.4375 455.217896 4674.160156 465.201935 802248.3125 483.212585 1263832.75 END IONS BEGIN IONS TITLE=CCMSLIB00016292515 PEPMASS=375.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Malonic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C17H14N2O8/c20-12-3-1-8(18-14(22)7-15(23)24)5-10(12)16(25)19-9-2-4-13(21)11(6-9)17(26)27/h1-6,20-21H,7H2,(H,18,22)(H,19,25)(H,23,24)(H,26,27) INCHIAUX=XWEFQSVMHHXIRQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292515 SCANS=10657 52.264469 8176.649902 68.998039 10478.379883 78.034416 10583.389648 80.050056 71186.703125 86.097031 36207.898438 91.091614 9801.570312 92.551353 19665.359375 95.037086 26551.460938 104.049843 27762.699219 104.455528 9469.490234 105.033981 11931.820312 106.029243 152345.03125 108.044807 350368.5 110.06089 21309.669922 116.769241 10562.480469 120.044403 25984.460938 121.016113 10241.879883 124.038857 11091.349609 126.054802 59894.679688 129.102539 62632.050781 130.028885 20110.980469 130.106323 10815.660156 132.044586 259041.140625 134.023544 59769.308594 136.039352 2633985.75 148.039368 46077.371094 150.055176 15041.200195 151.039078 313993.96875 152.034241 2210622.75 152.059586 11890.400391 153.277374 9420.280273 154.049881 915432.6875 155.089417 14293.269531 158.023972 32327.580078 160.039291 709217.8125 161.982513 13449.349609 162.018555 2697193.0 172.097137 40101.800781 173.09993 31203.960938 174.102295 35874.660156 176.0186 11289.259766 176.034225 423956.15625 178.037827 37400.421875 178.04982 2162768.75 180.016739 7671.700195 180.029068 589040.9375 181.074768 12696.519531 186.018875 29571.939453 194.044739 27801.769531 196.060806 13871.389648 200.146576 12017.849609 201.150482 17548.599609 204.014114 17883.769531 204.029129 1725167.75 218.158478 21875.25 219.159073 26050.619141 220.256775 11834.969727 222.039566 1727333.125 237.065948 35309.5 240.050537 26742.550781 247.108017 24016.269531 249.063919 13208.200195 253.062836 16865.710938 265.060852 54779.359375 267.076599 16603.650391 271.071136 21480.259766 277.060822 20487.169922 278.044769 12950.44043 279.040405 15349.80957 283.071503 17758.580078 289.082336 19966.0 293.05542 77423.867188 296.056335 53068.78125 297.050598 69688.34375 303.245911 10206.5 306.493469 11209.910156 311.065582 39607.5 312.134918 13376.410156 315.060913 291410.875 321.050568 90074.65625 339.061066 295305.8125 357.071533 4555483.5 375.08197 241788.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016292517 PEPMASS=375.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Malonic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C17H14N2O8/c20-12-3-1-8(18-14(22)7-15(23)24)5-10(12)16(25)19-9-2-4-13(21)11(6-9)17(26)27/h1-6,20-21H,7H2,(H,18,22)(H,19,25)(H,23,24)(H,26,27) INCHIAUX=XWEFQSVMHHXIRQ-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292517 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292517 SCANS=10658 63.63921 1666.869995 71.684723 1562.790039 80.050171 21894.490234 81.034103 2284.850098 86.09697 3819.51001 92.550461 10172.679688 95.037216 9392.709961 96.717979 1716.410034 101.649406 1870.369995 105.067993 1846.609985 106.029343 12107.269531 106.06498 2178.669922 108.044777 87482.109375 108.050873 1356.060059 110.060593 14363.679688 115.086906 3087.129883 115.116074 2068.790039 120.044403 3862.23999 121.293121 1781.52002 122.06028 4398.129883 126.055122 19756.769531 129.102585 7633.810059 130.028809 4834.709961 132.044373 17152.150391 134.024155 4246.02002 134.060059 7158.609863 136.039383 637170.125 137.023682 2187.22998 148.038849 10806.049805 150.055161 19894.880859 151.038864 17527.800781 152.034286 136524.859375 152.071716 2591.219971 154.037186 3555.399902 154.04982 74027.023438 160.0392 29311.070312 162.018585 225452.4375 176.034164 50527.898438 178.04985 492768.96875 180.029007 26971.130859 194.044281 15893.660156 196.060394 4177.790039 198.05629 2612.77002 204.02916 359522.71875 222.01741 4041.110107 222.039581 112136.882812 240.05191 2593.76001 243.076111 3071.810059 253.060699 3991.909912 265.061462 2772.73999 269.056335 4108.819824 271.041077 3232.97998 271.071198 171367.21875 276.578033 2168.100098 281.167908 4112.470215 289.081604 28242.410156 293.056335 3244.26001 295.070709 6750.569824 296.05603 3436.820068 297.051025 8558.169922 313.082275 15350.570312 315.027832 3743.469971 315.06131 42851.820312 321.051544 3113.459961 331.092255 268702.6875 339.060699 21086.109375 357.071533 239596.859375 375.081543 21537.140625 375.179657 6691.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016292519 PEPMASS=473.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(13-17(19)23(31)32)25-21(29)7-5-3-1-2-4-6-8-22(30)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34) INCHIAUX=IUAQSVKLLJAVHO-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292519 SCANS=10659 50.575569 8238.780273 55.055111 5109.640137 64.03241 1821.689941 65.355591 1852.25 67.055054 10600.919922 69.070717 14756.450195 69.405746 1745.01001 69.676407 2125.050049 70.478119 1843.949951 79.054741 8042.399902 80.05027 8357.55957 81.070572 19811.380859 83.049744 2241.409912 91.054848 2688.639893 92.547913 4979.799805 92.554176 12363.740234 93.070267 17370.390625 94.065903 2045.550049 95.036987 5618.759766 95.085838 15809.330078 96.608543 2546.679932 97.065132 2612.939941 97.101761 3404.75 106.065804 1866.329956 107.08577 6433.089844 108.044769 48995.140625 110.060364 24904.75 111.116676 3575.179932 119.08638 2172.26001 121.101318 18364.150391 122.06012 8375.769531 126.055252 14916.269531 129.10228 8785.419922 130.169006 2399.679932 131.085068 2863.409912 132.044861 3327.5 134.060272 6150.819824 136.039337 550918.75 137.095734 2644.040039 138.055496 2465.689941 139.111725 6666.669922 146.023621 3708.629883 146.060028 6436.419922 148.039261 4870.830078 148.075409 4194.120117 149.095901 3276.530029 152.034225 28260.109375 154.049911 26506.570312 160.039474 7965.459961 162.018417 7777.580078 162.054962 20718.859375 164.034058 13052.30957 166.049667 3767.340088 172.039566 3096.709961 172.075607 3107.02002 174.054504 5763.100098 176.034561 3057.73999 176.071259 3342.219971 178.04953 22773.609375 180.028976 3058.76001 186.090607 4311.859863 188.034225 8091.060059 188.071579 2353.550049 188.106705 2419.280029 190.031906 2497.540039 190.049835 115978.351562 192.065598 4996.390137 199.099533 3349.310059 200.071411 3835.530029 202.050064 3371.860107 202.086807 2997.75 204.065735 11757.919922 216.029373 6964.879883 216.065964 5276.240234 218.079285 2241.27002 228.138306 5129.910156 230.154083 4993.419922 238.122604 5285.589844 240.137802 2918.76001 253.060364 12811.620117 256.133209 26793.189453 258.111542 2270.72998 258.149414 2669.439941 260.127167 2449.360107 266.118652 5570.180176 271.071014 33621.460938 273.08606 2519.689941 274.143677 67917.226562 284.128021 98216.476562 289.056824 1631.310059 289.081604 71230.84375 292.154053 26537.199219 294.027252 2353.159912 302.138519 193259.6875 307.07193 4613.339844 320.149078 364145.625 325.082031 36258.539062 364.882202 2165.439941 391.165833 7674.669922 401.150848 4853.669922 402.344269 2684.139893 409.174835 11265.589844 419.159882 109801.226562 437.170471 332126.125 455.181091 136576.171875 455.231445 1921.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016292522 PEPMASS=473.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(13-17(19)23(31)32)25-21(29)7-5-3-1-2-4-6-8-22(30)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34) INCHIAUX=IUAQSVKLLJAVHO-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292522 SCANS=10660 50.341961 24671.5 50.573391 30256.419922 50.575481 68980.273438 52.15583 24545.289062 55.055111 143923.546875 55.057419 26975.160156 57.070751 26592.929688 62.4939 31708.720703 67.055038 254509.640625 69.0672 35995.890625 69.070717 471886.28125 71.086456 42669.699219 72.163109 26117.630859 79.054977 388852.5 80.035843 50858.628906 80.050079 148171.640625 81.070587 876678.6875 81.075363 46479.511719 83.049744 79097.78125 84.081337 34253.488281 86.097183 62154.96875 91.054787 125797.101562 92.549957 312570.8125 92.55616 50970.070312 93.070457 585751.25 93.23304 28995.460938 95.037102 85293.570312 95.086052 374014.1875 97.065376 206865.03125 97.101768 217323.0 105.070236 46234.449219 106.065392 45654.289062 107.049553 123004.09375 107.086082 149889.875 108.044823 1004540.5625 108.052063 70007.140625 109.101662 67959.851562 110.060791 153123.21875 111.117012 77184.539062 119.085693 54311.980469 121.101418 744440.3125 122.060493 47413.011719 123.11705 104464.789062 126.055038 199816.90625 129.102386 1334062.0 129.112137 58377.710938 130.064987 48511.441406 130.10614 313875.78125 131.085846 77984.757812 132.0448 176010.796875 134.060287 128025.882812 136.039337 8612874.0 136.060699 45428.621094 136.074432 37199.5 137.095825 35569.339844 138.054321 50431.941406 139.111893 264828.90625 146.023743 188208.234375 146.060028 277781.40625 147.043671 51285.75 147.080566 46356.519531 148.039276 181099.359375 148.075806 85084.789062 149.096237 166278.078125 150.054855 49158.171875 152.03421 1274668.0 152.046738 61433.511719 154.037079 56974.628906 154.049866 1632876.625 158.060226 94795.492188 159.067795 40697.550781 160.039291 390233.25 160.075745 101014.953125 161.06015 53294.039062 162.018433 112933.523438 162.054977 548835.0 164.034058 292122.28125 166.050369 154266.515625 172.038666 87367.0 172.075211 100630.84375 173.084 39804.25 174.054825 308042.46875 174.091034 75801.828125 175.039017 57427.390625 176.034119 107374.953125 176.070511 78510.476562 178.049561 263158.03125 180.02916 236793.984375 180.066055 32295.400391 185.083984 39146.449219 186.055252 106693.6875 186.091522 98437.03125 188.034119 173635.9375 188.070587 81021.84375 188.107224 56540.160156 190.049744 752381.625 192.065323 203243.71875 198.055099 38751.328125 198.091782 37810.300781 199.098511 91315.820312 200.034058 124105.34375 200.070786 92676.039062 200.107254 61227.078125 200.14299 66323.28125 202.050201 143782.421875 202.086197 72551.15625 204.065765 373158.15625 208.061676 37327.800781 212.107162 53873.691406 214.08609 69433.640625 216.066132 198012.828125 216.138611 61975.738281 218.080795 140154.5 222.075531 106308.507812 228.064514 63751.359375 228.101257 52318.539062 228.138306 113769.992188 230.116867 46685.351562 230.153229 206272.546875 236.091675 78635.476562 238.121872 120511.25 240.150177 40142.230469 242.079849 39362.21875 242.116547 70330.796875 246.729706 35244.160156 250.107162 51608.539062 253.059952 69846.09375 256.132965 1451680.125 266.117645 77100.773438 271.07135 278960.34375 274.113007 69585.148438 274.143585 1941135.375 284.12796 3683508.0 289.082031 264623.21875 292.154144 975482.5 299.631012 39063.96875 302.138458 6080624.0 309.261688 154606.875 320.072113 151109.296875 320.149048 22023814.0 325.080536 94509.992188 327.271912 51011.410156 339.271637 96129.703125 357.281525 51621.378906 401.147797 125232.460938 402.341522 123125.421875 419.159851 728205.375 437.170502 2305112.0 455.181183 1175791.25 473.191986 103961.773438 473.375793 124752.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016292524 PEPMASS=495.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(13-17(19)23(31)32)25-21(29)7-5-3-1-2-4-6-8-22(30)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34) INCHIAUX=IUAQSVKLLJAVHO-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292524 SCANS=10661 53.017731 75386.242188 55.018909 75758.25 79.577728 3018.550049 92.550171 26172.199219 107.20533 3375.830078 119.288406 4090.600098 136.039017 6400.200195 342.131439 17839.839844 360.142456 10838.179688 415.162415 11997.040039 433.173187 144280.515625 451.182892 11566.05957 459.153931 52562.640625 477.163086 1307424.875 484.018311 4526.430176 495.173553 1321451.25 495.322845 11269.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016292526 PEPMASS=495.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(13-17(19)23(31)32)25-21(29)7-5-3-1-2-4-6-8-22(30)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34) INCHIAUX=IUAQSVKLLJAVHO-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292526 SCANS=10662 52.943409 1497.400024 53.017811 16827.939453 55.018959 31880.419922 62.978329 1744.420044 79.402969 1660.109985 82.546547 1619.599976 83.465218 1773.969971 83.691437 1797.560059 92.551987 14786.150391 97.764053 1852.140015 98.072731 1812.98999 111.265839 1925.900024 123.790771 1977.290039 129.102173 2380.110107 176.031235 7490.819824 240.746964 2238.97998 267.166168 2031.140015 324.119751 7732.799805 342.130951 191425.90625 360.142303 7018.100098 433.171997 5501.830078 451.184204 11824.669922 452.91507 2132.850098 459.15332 9886.05957 477.162903 303542.21875 495.173279 553499.4375 495.322693 4755.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016292528 PEPMASS=490.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(13-17(19)23(31)32)25-21(29)7-5-3-1-2-4-6-8-22(30)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34) INCHIAUX=IUAQSVKLLJAVHO-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292528 SCANS=10663 50.575562 44137.621094 53.039398 4565.149902 55.055031 14295.469727 56.69418 3742.77002 67.055107 31033.830078 69.070747 43590.710938 79.054977 35537.199219 80.050102 34203.398438 81.070503 67002.132812 81.253319 3794.449951 83.049347 7130.459961 85.065849 4072.73999 91.05468 10747.80957 92.552147 28843.310547 93.070419 63876.679688 94.065804 4258.359863 95.037163 28552.179688 95.049263 6514.439941 95.085983 65905.9375 97.065132 13727.030273 97.101463 16763.689453 99.479057 4811.299805 105.070107 6903.709961 107.049294 10502.950195 107.085907 23530.279297 108.044731 190636.203125 109.065247 5017.319824 109.101646 9422.959961 109.371223 4837.129883 110.060417 101343.148438 111.117279 8323.519531 119.061813 4823.209961 119.086113 10647.080078 121.101471 62212.011719 122.060143 31708.390625 123.080658 4835.370117 123.116699 10341.780273 126.055161 46799.550781 127.277657 4249.970215 128.37149 4358.410156 131.085724 5576.299805 132.044174 8148.060059 134.06015 18249.160156 136.017502 16029.929688 136.039307 2242850.75 136.060638 16545.109375 137.096497 8734.660156 138.05513 5783.129883 139.112061 26534.970703 146.023926 13609.730469 146.060135 24253.769531 146.885818 5037.52002 147.043488 6123.689941 147.080902 4241.77002 148.039001 19444.199219 148.07547 22273.599609 149.096024 16314.459961 150.055267 6381.299805 152.034012 72812.34375 154.049896 63378.339844 158.060242 6724.089844 160.040192 21057.130859 160.075592 14237.759766 162.018616 24192.060547 162.05484 68060.078125 164.034164 35208.269531 166.049377 9423.169922 172.039307 7043.529785 172.075928 10935.639648 173.082977 5360.97998 174.055084 29740.220703 174.090546 11642.830078 176.070801 12935.919922 178.049667 118722.8125 180.028778 12504.629883 186.054138 9072.240234 186.090958 13010.089844 188.033951 29587.740234 188.070419 10237.879883 188.107071 6374.689941 190.049835 457653.1875 190.085953 8285.129883 192.06575 21467.330078 196.075256 6206.959961 199.099335 11757.080078 200.033813 14851.919922 200.070755 10368.370117 200.107452 5616.359863 202.085846 8550.419922 203.128006 9045.879883 204.02919 6524.25 204.065521 39885.019531 210.089355 5196.02002 212.106491 6802.580078 214.086777 15458.530273 214.121597 12585.200195 216.029312 32222.699219 216.065704 14967.889648 218.08107 17698.099609 222.075684 8660.709961 224.107254 4832.459961 225.06604 6823.100098 226.052124 4274.029785 228.067123 4747.310059 228.101883 5723.259766 228.137283 25033.009766 230.153534 17908.900391 232.097565 5369.839844 232.132828 5820.470215 232.646042 4303.310059 238.086914 5253.97998 238.122803 18315.160156 240.139709 12950.719727 246.149445 6441.359863 252.980103 4279.279785 253.060318 40203.109375 254.117722 8461.959961 256.132904 118343.632812 258.148499 13167.870117 260.128754 4997.069824 266.117279 21297.519531 271.070984 162186.421875 272.12854 5299.930176 273.087555 14011.860352 274.143402 216304.140625 276.158539 12331.580078 284.12793 328126.71875 289.081635 337893.90625 292.153412 46915.980469 295.070007 7894.759766 300.12207 8459.900391 302.138428 698977.3125 307.070587 11499.339844 313.082428 13088.280273 315.059784 4716.529785 320.07132 6040.319824 320.148956 1012334.875 325.050781 3520.959961 325.081665 183032.640625 325.120056 10579.889648 373.152252 5743.97998 377.147949 9454.0 380.738007 5051.359863 391.165588 31632.580078 395.159882 5919.359863 401.148529 18341.439453 409.175812 45726.328125 411.354065 4918.589844 419.15976 438925.96875 419.217987 10626.919922 437.170441 2188923.5 437.293945 15620.120117 445.234161 25942.160156 455.180969 854584.375 490.291046 53283.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016292530 PEPMASS=490.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Sebacic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C24H28N2O8/c27-19-11-9-15(13-17(19)23(31)32)25-21(29)7-5-3-1-2-4-6-8-22(30)26-16-10-12-20(28)18(14-16)24(33)34/h9-14,27-28H,1-8H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34) INCHIAUX=IUAQSVKLLJAVHO-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:2030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292530 SCANS=10664 50.108719 1643.130005 50.5756 7825.970215 50.59864 1776.619995 51.93182 1953.540039 52.57674 3130.22998 54.265499 2029.630005 54.476551 4367.209961 55.01881 2899.76001 55.055119 6698.620117 57.07069 3295.590088 67.055031 27164.400391 69.067772 3061.030029 69.07074 31802.839844 69.320267 1954.930054 78.787407 2252.810059 79.054878 24926.580078 80.035896 3998.350098 80.050102 13940.929688 81.070518 73569.40625 81.074257 1425.76001 81.075348 2223.219971 83.050034 4679.890137 83.086067 4827.720215 85.834351 2579.840088 91.054764 9405.009766 91.060043 2495.590088 92.549751 4308.189941 92.554688 3262.780029 93.070488 44776.519531 95.037003 8569.120117 95.085999 31901.720703 96.045998 2377.939941 97.065277 14910.419922 97.101784 20813.439453 105.070297 4969.709961 107.0495 8999.780273 107.08593 11932.889648 108.04467 54449.738281 109.101669 6135.5 110.060364 11543.769531 111.117126 5476.709961 119.085907 6780.200195 121.094353 1929.589966 121.101379 65671.601562 121.110229 3165.72998 122.060547 4174.310059 123.080368 5374.430176 123.116638 11352.219727 125.060318 2419.889893 126.055183 13520.459961 129.10231 3127.409912 130.481491 2490.060059 131.085587 9754.160156 132.044464 9678.730469 134.023956 2872.219971 134.060013 10482.259766 136.039307 695556.0625 137.096695 3304.47998 139.111832 25413.289062 144.081131 2766.949951 146.023743 8154.410156 146.060089 19519.769531 147.079971 3456.209961 148.039337 10497.719727 148.075546 10723.330078 149.095932 12158.839844 150.054535 2682.449951 152.034225 102691.359375 154.03717 5237.919922 154.04985 151921.578125 158.060211 6731.970215 159.067261 2793.949951 160.039215 19621.730469 160.075577 5166.77002 162.006485 2718.02002 162.01886 12203.480469 162.054916 45836.421875 163.148041 3508.090088 164.033997 25716.859375 166.050308 11155.490234 167.106094 3640.949951 172.03949 3961.139893 172.075821 8336.69043 173.083221 2853.350098 174.054413 18521.789062 174.091354 5222.819824 175.039398 3829.860107 176.034332 9220.19043 176.070801 5922.640137 178.04985 18832.859375 180.028809 13027.69043 180.064819 3324.810059 184.075378 2900.919922 186.055344 7943.029785 186.091232 6816.580078 188.034332 20625.480469 188.049744 3482.879883 188.071411 4742.279785 188.107162 4256.069824 190.049698 59342.710938 191.045685 3196.159912 192.06514 16749.550781 197.482681 2688.840088 197.764832 2304.129883 198.090271 3100.959961 199.099106 7055.529785 200.034119 7858.649902 200.070099 7732.890137 200.10675 6111.810059 202.05014 9729.990234 202.086777 3972.399902 204.065323 24552.199219 206.081573 3336.050049 208.061386 3462.27002 210.091644 2922.560059 212.106903 3292.419922 214.050003 3795.409912 214.086853 4681.970215 214.12294 4814.290039 216.065369 22338.029297 216.137939 5469.100098 218.080734 11688.889648 219.075592 3366.290039 220.098694 3198.76001 222.074966 11843.509766 228.137589 16403.740234 230.116791 4156.5 230.153931 12330.830078 236.091461 7815.609863 238.123291 6668.399902 240.1483 3131.320068 242.11676 3079.550049 250.106995 3474.709961 253.059631 3766.330078 256.105469 3733.459961 256.132874 78101.679688 260.127197 4330.419922 261.086182 2820.120117 266.117126 5877.200195 271.07135 20314.810547 274.112915 4825.779785 274.143524 148112.15625 284.127899 264425.96875 289.082153 18064.099609 292.154205 98515.59375 292.187012 4145.339844 302.138428 499475.8125 320.071014 15333.959961 320.149017 2199658.25 320.209473 7765.52002 320.227753 14266.700195 325.081757 12893.120117 338.159454 6868.25 359.196289 3055.449951 387.190216 4482.839844 401.148926 5488.580078 419.160004 48955.460938 427.224304 4847.399902 437.170593 259119.984375 445.232513 52017.941406 455.181183 169995.515625 455.230042 2530.600098 473.191345 56995.738281 490.291046 84041.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016292533 PEPMASS=417.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Adipic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C20H20N2O8/c23-15-7-5-11(21-17(25)3-1-2-4-18(26)27)9-13(15)19(28)22-12-6-8-16(24)14(10-12)20(29)30/h5-10,23-24H,1-4H2,(H,21,25)(H,22,28)(H,26,27)(H,29,30) INCHIAUX=XECWOJYUYPSMDA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292533 SCANS=10665 51.30798 16772.609375 53.9851 15439.169922 54.519642 24019.699219 54.809719 17243.509766 55.052681 24824.609375 55.055191 442649.375 56.359089 17097.609375 59.022259 29945.820312 66.020348 17939.980469 80.050209 51645.230469 83.0448 37535.050781 83.049843 1085747.875 85.028748 19647.140625 85.06559 30502.669922 92.550072 154353.34375 92.556259 30155.919922 101.060333 30655.720703 106.028877 28389.609375 108.044746 437580.09375 110.060532 54595.859375 111.03331 33341.910156 111.044487 2361201.0 115.123253 29876.339844 125.224403 20411.410156 126.054962 36120.851562 129.054886 590213.375 129.069931 39979.75 132.043655 101866.59375 134.024399 75740.90625 135.439575 21142.320312 136.039398 6626437.0 136.06102 37396.71875 142.622757 19096.089844 144.080902 155829.21875 146.060532 41455.300781 146.09697 41299.898438 148.074493 22161.859375 150.091324 30401.730469 152.024399 22048.150391 152.034286 1044245.75 152.046661 54994.0 154.049927 4119697.75 159.044403 142005.265625 160.051651 70395.773438 162.019135 116855.023438 162.091827 29510.289062 172.039261 24995.140625 172.075577 384861.0 174.054565 27753.009766 174.091599 334650.40625 176.034637 48973.46875 176.070572 32431.310547 180.029053 150399.9375 184.087479 59939.898438 190.086472 77243.546875 200.051544 32972.5 200.070648 1148816.0 200.08989 37469.988281 202.086136 221933.3125 204.065582 153782.25 218.036926 66166.210938 218.081207 9049565.0 218.124725 68672.226562 220.09668 298845.5625 222.076553 109365.90625 228.065353 88641.046875 236.028259 35854.238281 236.09169 9828138.0 246.07605 1768281.75 264.086609 11851793.0 264.144318 88839.617188 381.107452 63536.78125 399.118256 186864.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016292535 PEPMASS=417.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Adipic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C20H20N2O8/c23-15-7-5-11(21-17(25)3-1-2-4-18(26)27)9-13(15)19(28)22-12-6-8-16(24)14(10-12)20(29)30/h5-10,23-24H,1-4H2,(H,21,25)(H,22,28)(H,26,27)(H,29,30) INCHIAUX=XECWOJYUYPSMDA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292535 SCANS=10666 50.65239 1404.630005 55.05513 15952.490234 58.594021 1829.569946 59.894669 1586.900024 72.514397 1661.219971 73.075218 1558.310059 77.81147 1912.280029 80.050049 5274.129883 83.049789 31366.439453 85.023643 1839.77002 92.550041 3767.72998 101.060173 5436.52002 108.044868 32781.730469 110.060417 11693.139648 111.044403 35088.238281 126.055191 7542.060059 129.054703 34137.859375 129.102478 2924.449951 132.044312 2583.709961 134.023758 2170.449951 135.505219 1963.839966 136.039337 400342.8125 144.080734 4005.399902 145.064758 2843.590088 145.482132 1820.640015 146.0961 3020.969971 152.034302 29700.419922 154.049774 81330.46875 159.0439 3283.679932 160.05162 2186.810059 162.01857 14531.049805 172.075668 7295.75 174.091599 10134.950195 176.035095 2161.51001 190.049606 5776.290039 193.345505 1865.819946 200.070724 32865.53125 202.086288 16963.710938 204.065491 4710.160156 218.08107 190163.125 220.096619 33074.359375 222.075928 6064.0 228.06575 7153.069824 236.091583 288961.28125 246.049393 2805.209961 246.075867 87887.023438 246.101501 3930.840088 264.086517 210805.703125 271.041504 3974.699951 271.071106 123065.476562 271.101166 2634.209961 282.098511 2821.620117 289.081635 133799.53125 301.220306 4013.370117 317.384827 1950.810059 337.117676 8259.139648 353.112732 27793.900391 355.127655 9293.240234 371.123291 40700.960938 381.108185 63463.109375 399.118652 207649.515625 399.194092 3334.47998 434.863495 2448.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016292537 PEPMASS=439.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Adipic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C20H20N2O8/c23-15-7-5-11(21-17(25)3-1-2-4-18(26)27)9-13(15)19(28)22-12-6-8-16(24)14(10-12)20(29)30/h5-10,23-24H,1-4H2,(H,21,25)(H,22,28)(H,26,27)(H,29,30) INCHIAUX=XECWOJYUYPSMDA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292537 SCANS=10667 50.99157 1174.369995 52.04108 1532.619995 70.153664 1621.849976 72.433662 1672.099976 79.773979 1537.23999 82.913986 1644.219971 84.775711 1598.27002 92.549232 5783.790039 95.562553 1797.839966 99.658493 1543.949951 117.38562 2162.620117 136.039078 2014.390015 176.03299 1949.199951 209.09256 2337.679932 210.095322 3647.969971 286.068115 24884.699219 287.620544 1581.77002 304.079712 19259.130859 311.064606 4277.180176 315.102051 1698.430054 342.502136 1626.680054 407.339691 1875.699951 421.100159 50113.328125 439.111542 75327.953125 439.172638 3167.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292539 PEPMASS=434.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Adipic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C20H20N2O8/c23-15-7-5-11(21-17(25)3-1-2-4-18(26)27)9-13(15)19(28)22-12-6-8-16(24)14(10-12)20(29)30/h5-10,23-24H,1-4H2,(H,21,25)(H,22,28)(H,26,27)(H,29,30) INCHIAUX=XECWOJYUYPSMDA-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292539 SCANS=10668 53.03949 3313.030029 54.653229 2728.030029 55.018768 3181.939941 55.055241 56552.261719 67.054817 3443.0 80.050072 17717.669922 80.712151 3112.97998 83.04985 135810.546875 85.755234 3582.969971 92.54969 10867.900391 93.033783 5848.790039 95.037102 16663.519531 101.060249 32306.449219 101.596153 3878.27002 108.044838 111910.789062 110.060501 81437.101562 110.068283 4801.790039 111.044479 101669.40625 123.091614 6040.569824 126.055161 27082.289062 129.054794 91123.992188 129.069778 4756.049805 131.08551 3660.51001 132.044556 14280.540039 132.081238 4687.919922 133.064987 8808.629883 134.024521 10884.219727 136.039383 1876981.375 136.06076 11688.339844 136.067154 5047.779785 137.023361 3448.449951 138.554092 3423.340088 144.080765 20507.720703 145.064957 5649.740234 146.060287 9286.179688 146.096558 20545.560547 147.065353 8613.669922 148.075974 4605.350098 152.022476 6806.709961 152.034271 94910.742188 154.049942 97929.398438 154.062576 4284.140137 156.080811 5163.790039 159.04422 7683.5 160.051453 6482.450195 162.018585 73672.960938 162.054932 6477.370117 162.091309 5898.790039 172.075668 25339.509766 174.055359 7335.290039 174.091461 41981.480469 176.034637 7768.399902 176.071136 5355.259766 180.029633 3635.310059 190.050018 41669.570312 190.086441 12464.099609 192.065399 4067.469971 200.070648 131000.296875 202.086212 127209.132812 202.115936 4088.379883 204.06604 18327.490234 216.065338 9609.269531 218.081161 853996.9375 220.096756 160328.21875 222.075867 15099.400391 228.065414 47863.0 234.07695 5586.870117 236.091675 630407.625 236.141739 4489.459961 246.076035 469630.0625 264.086578 389644.09375 271.071228 803868.75 282.09729 102282.773438 289.081696 1004116.875 289.148376 6771.089844 297.050537 9119.889648 315.06015 10003.150391 319.110474 4096.609863 325.079926 6095.52002 327.311554 3848.719971 335.102356 22362.310547 337.11795 38769.269531 353.112885 171888.765625 355.128418 76409.046875 357.108002 4303.200195 363.097626 10190.980469 371.123749 245576.140625 371.173553 4767.22998 381.107941 654955.0625 399.011017 10986.889648 399.118683 1982796.125 399.22876 14073.19043 411.12735 4341.649902 416.08844 5217.129883 417.128723 47164.058594 434.092041 4428.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016292541 PEPMASS=557.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Hexadecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C30H40N2O8/c33-25-17-15-21(19-23(25)29(37)38)31-27(35)13-11-9-7-5-3-1-2-4-6-8-10-12-14-28(36)32-22-16-18-26(34)24(20-22)30(39)40/h15-20,33-34H,1-14H2,(H,31,35)(H,32,36)(H,37,38)(H,39,40) INCHIAUX=JFMKECZKJZTSQP-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292541 SCANS=10669 51.950401 13894.870117 52.951328 16877.960938 53.039711 17230.589844 53.116928 15787.860352 53.988529 14938.669922 55.055191 132964.671875 55.91684 28774.019531 57.07074 35338.75 57.917992 40688.488281 59.647541 15051.330078 59.91914 47285.648438 63.170891 21160.449219 67.055153 222750.515625 69.067818 19548.449219 69.070732 246115.828125 71.086273 20761.740234 79.054909 143015.5 80.050171 114894.65625 81.070633 325558.59375 81.314346 16256.0 83.086281 206102.96875 85.443832 17342.310547 87.236183 17333.089844 90.43895 15593.110352 91.054764 54865.359375 91.386864 16081.879883 92.552269 67773.421875 93.070488 133519.78125 94.933144 19331.029297 95.037193 43610.621094 95.049599 20397.289062 95.086098 454659.15625 97.065247 57093.238281 97.101677 150780.84375 101.058777 38177.621094 105.070312 37590.300781 106.065849 21433.949219 107.08606 111019.578125 108.037537 30702.150391 108.044853 534004.8125 109.101517 261147.0625 110.060417 132926.640625 111.080841 32934.0 111.117111 50376.949219 118.065239 43309.828125 119.085632 26508.449219 120.044388 32620.650391 121.101418 157965.4375 122.060188 156591.671875 123.117203 126565.34375 125.095413 22422.380859 126.05497 104555.609375 129.102325 38173.121094 130.065369 34818.238281 132.044693 86992.15625 132.081253 22777.630859 133.101059 36943.628906 134.060135 72997.257812 135.117096 86506.742188 136.039368 4514587.0 136.074463 45044.058594 137.132721 29689.089844 138.055923 20997.289062 144.080673 33514.53125 146.023849 73526.796875 146.06012 156149.484375 147.116837 20037.150391 148.039001 93472.546875 148.07576 105052.21875 149.13295 57087.140625 150.054947 39789.269531 152.034149 315372.09375 154.037201 36687.519531 154.049942 924652.625 154.063049 27229.830078 158.059769 27600.470703 160.039429 132998.046875 160.075836 84676.820312 162.018387 27464.509766 162.054977 240266.1875 164.034103 211698.359375 166.049957 160886.5625 172.039307 53101.230469 172.075134 33432.589844 174.054779 318586.21875 174.091644 38874.121094 176.070908 58174.878906 178.049835 515469.5 179.057571 43292.679688 180.029312 130498.382812 180.06575 50240.421875 184.076218 22405.650391 186.091858 26218.449219 188.034348 72994.828125 188.070328 94983.34375 190.031967 28479.119141 190.049866 1447475.125 190.067886 26920.080078 192.065475 276411.78125 198.055054 22717.220703 200.034225 158180.21875 200.071228 38545.019531 202.049591 250893.3125 202.086945 49475.730469 204.065781 563525.0 205.195374 42940.058594 206.079987 36063.609375 208.059464 21752.560547 214.050095 51304.339844 214.086777 57617.449219 216.065506 1121457.75 216.099625 29655.439453 218.081589 82934.0625 220.097595 35631.289062 222.076309 21791.650391 223.204285 37233.789062 225.06665 24049.75 228.06517 120589.90625 230.081467 83300.90625 232.09697 28905.800781 236.092087 43705.5 242.08223 45566.039062 244.095932 31348.980469 246.113022 35411.578125 250.107758 33492.578125 253.06131 40577.570312 256.096924 31928.890625 260.12854 30292.140625 264.123016 32360.869141 271.071716 251058.703125 274.14325 34994.539062 288.159821 30688.990234 289.081329 233218.546875 302.176575 22195.179688 312.2323 46474.648438 314.24826 169443.4375 340.195038 14612.120117 340.226929 758789.125 350.21109 56505.050781 358.237579 858464.5625 358.282379 43022.519531 360.25531 30527.220703 366.20636 40299.210938 368.221863 2503376.25 376.247467 361093.75 386.232391 3292155.75 404.133148 83547.960938 404.243134 12408146.0 404.331207 55320.730469 404.354004 86321.632812 465.450684 23385.599609 475.26059 43512.550781 485.242767 82665.640625 493.265717 29612.509766 503.253632 681261.125 521.264648 779546.375 539.274841 765938.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016292543 PEPMASS=574.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Hexadecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C30H40N2O8/c33-25-17-15-21(19-23(25)29(37)38)31-27(35)13-11-9-7-5-3-1-2-4-6-8-10-12-14-28(36)32-22-16-18-26(34)24(20-22)30(39)40/h15-20,33-34H,1-14H2,(H,31,35)(H,32,36)(H,37,38)(H,39,40) INCHIAUX=JFMKECZKJZTSQP-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292543 SCANS=10670 50.894131 2324.27002 55.055092 7762.970215 67.055038 11878.360352 69.070587 9391.730469 69.571213 2101.300049 74.076393 2130.780029 79.054939 4327.819824 80.050179 18515.660156 81.070557 16632.529297 83.086243 5612.189941 83.690773 2100.070068 84.081177 2300.550049 86.096977 3604.709961 92.55262 12226.360352 93.070221 5526.859863 95.037323 13676.179688 95.086113 17922.529297 97.101677 5796.080078 98.110451 2054.0 98.12603 2228.330078 107.08609 5363.27002 108.037537 4236.859863 108.044769 64178.839844 108.975151 2109.330078 109.101463 8632.820312 110.060562 3681.459961 118.065918 2345.120117 121.101433 6450.410156 122.060387 4939.600098 123.117409 4007.570068 125.096336 2413.580078 126.055077 25314.210938 129.102051 2684.159912 134.060516 2764.590088 135.117233 5422.819824 136.017624 7324.910156 136.022797 4375.160156 136.039368 1019888.625 136.060745 7643.919922 136.074585 3975.77002 146.060486 6163.890137 148.075363 3986.070068 149.132751 3642.709961 150.054901 2583.679932 152.034698 12987.30957 154.050003 31279.699219 160.039551 5964.549805 162.055054 9086.959961 164.034317 8794.269531 166.0504 4768.180176 172.041702 2125.030029 174.055191 6010.919922 178.049408 22383.019531 180.029602 4101.839844 180.065033 3157.600098 188.070557 4386.390137 190.050003 56005.148438 192.065796 8858.009766 200.034042 7692.910156 202.049561 10967.969727 202.08699 3217.959961 202.957825 2676.52002 204.06572 25015.130859 205.195755 2762.73999 206.080917 2989.850098 214.086578 3105.98999 216.065445 39888.109375 218.081833 2772.350098 222.075729 2754.550049 223.205841 3682.310059 228.065613 4249.919922 244.097641 2747.969971 271.07132 40380.441406 289.081726 27142.580078 314.248016 3433.899902 315.003357 3205.110107 325.08194 2373.51001 340.227692 19359.960938 358.23645 36058.128906 368.185455 2865.620117 368.221649 133637.1875 368.268768 5226.109863 376.24881 15446.209961 386.178833 2480.620117 386.232483 165559.28125 386.307068 2842.399902 404.243103 439317.40625 503.252563 14372.009766 521.263977 25280.529297 539.275452 26693.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016292545 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Octadecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C32H44N2O8/c35-27-19-17-23(21-25(27)31(39)40)33-29(37)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-30(38)34-24-18-20-28(36)26(22-24)32(41)42/h17-22,35-36H,1-16H2,(H,33,37)(H,34,38)(H,39,40)(H,41,42) INCHIAUX=XHMLMMTVPNEXED-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292545 SCANS=10671 53.039188 6496.02002 54.826611 6770.109863 55.01857 13471.240234 55.055161 73079.210938 57.07058 31548.0 60.149921 7933.680176 61.032551 13610.490234 63.03376 12278.370117 67.051979 8692.469727 67.055122 113920.96875 69.070793 123561.382812 71.086143 12493.019531 75.265823 7962.240234 79.054977 41642.519531 80.050201 68228.890625 81.070618 146138.453125 83.049522 9269.05957 83.086243 106804.0 91.054893 14697.339844 92.549347 15413.69043 92.554283 10620.379883 93.07032 56530.558594 93.122597 8845.709961 94.065643 10504.290039 95.037079 16637.810547 95.080383 17639.419922 95.086067 219964.21875 97.065338 15838.290039 97.101753 96109.617188 105.07029 10127.990234 106.065323 17827.349609 107.085968 33958.300781 108.044724 192042.5 108.067268 13395.599609 109.101547 85758.109375 110.060562 47156.410156 111.080566 16513.439453 111.117149 24877.980469 118.065147 16620.570312 119.08522 10388.549805 120.044701 11182.950195 121.101646 42736.679688 122.060257 60838.691406 123.091827 116315.203125 123.117012 28165.210938 126.054901 34965.320312 130.065353 8518.5 131.790298 9462.480469 132.044525 35240.53125 134.060104 34398.230469 135.116837 32599.339844 136.039352 1671876.625 136.06076 11159.209961 136.07547 23925.980469 137.132202 13239.0 138.054672 16346.870117 141.893097 9153.089844 143.085648 8738.230469 144.081116 11586.469727 146.023819 34598.640625 146.060165 69322.382812 148.039246 30216.849609 148.07547 46549.261719 149.132355 20615.109375 150.05484 26576.359375 151.14769 8558.269531 152.034302 136681.78125 154.037201 17753.019531 154.049835 404114.40625 160.039597 73413.289062 160.075729 32892.339844 161.083206 9423.919922 161.133087 11308.570312 162.019211 13223.169922 162.054718 127348.976562 164.034302 107766.203125 166.049789 73887.132812 172.0392 18071.650391 172.075348 18066.560547 172.927475 8064.459961 174.055023 109460.28125 174.09079 27522.119141 176.070389 29819.070312 178.04985 219497.046875 179.058517 12283.320312 180.028931 33784.25 180.06575 31694.210938 185.060074 8962.389648 186.09166 9076.709961 188.034378 28863.740234 188.070877 51630.628906 190.031952 14455.629883 190.049866 661560.25 190.067993 13381.360352 192.065552 117815.390625 198.057175 10323.639648 198.092148 9901.379883 200.03421 78407.820312 200.050903 13784.660156 200.069275 20076.039062 200.10614 11821.530273 202.049698 79269.851562 202.086029 17115.640625 204.065536 220198.578125 206.081161 21908.220703 214.050873 11944.860352 214.086136 19048.289062 216.031143 18620.470703 216.044861 18065.710938 216.065567 389981.65625 216.098755 12717.780273 218.081299 37313.421875 220.096802 10874.019531 222.07605 17135.410156 228.065918 49517.039062 230.081406 33746.980469 232.096771 13160.5 242.081863 17118.830078 244.097015 18520.130859 253.059952 14888.240234 260.129578 12708.030273 261.222015 10716.110352 264.123291 26076.5 271.071533 112028.523438 274.141479 11300.410156 289.081207 49823.109375 306.170715 9853.339844 316.188019 11811.0 320.189545 10499.730469 324.269073 14157.509766 340.263367 26207.580078 342.278198 69479.78125 350.246124 14547.719727 363.827759 9281.269531 368.211792 13790.370117 368.258331 311154.875 378.242493 18932.939453 386.268982 381155.15625 386.319061 14805.540039 388.288513 15120.830078 396.253326 1073025.0 404.27948 143569.03125 414.263855 1078166.0 432.274445 4451132.0 432.397888 32635.779297 433.278961 14498.719727 494.425049 10160.55957 513.27417 18663.509766 531.286255 167252.1875 549.295776 259727.421875 567.306519 208241.953125 585.321289 12707.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016292547 PEPMASS=529.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Tetradecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C28H36N2O8/c31-23-15-13-19(17-21(23)27(36)30-20-14-16-24(32)22(18-20)28(37)38)29-25(33)11-9-7-5-3-1-2-4-6-8-10-12-26(34)35/h13-18,31-32H,1-12H2,(H,29,33)(H,30,36)(H,34,35)(H,37,38) INCHIAUX=FTUICIUZMHFXOO-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292547 SCANS=10672 52.6754 27631.599609 52.802238 36112.171875 54.029652 29158.490234 54.260529 25610.730469 54.803612 40113.410156 55.018581 30546.529297 55.053059 20677.460938 55.05521 215897.40625 56.804741 58086.671875 57.07082 46786.769531 58.065941 28262.720703 67.055038 339142.0625 68.027344 27312.439453 69.070717 404640.3125 79.054977 192927.6875 80.05014 182098.078125 81.070587 486131.1875 83.086281 285866.1875 85.065369 44754.988281 91.054893 95612.242188 91.563454 30855.220703 92.549713 110607.671875 93.070541 325509.3125 94.051353 56803.96875 95.037323 47803.488281 95.080383 62070.960938 95.086121 961904.25 95.092247 43908.230469 97.065224 77264.210938 97.101547 250461.65625 104.050812 28891.679688 105.070419 82316.1875 107.086304 214667.921875 108.0448 782239.375 109.101791 223237.15625 110.060417 174162.171875 111.080727 37221.140625 111.117416 45312.949219 117.070198 32781.621094 118.065208 78146.390625 119.085892 70120.390625 120.044632 73814.6875 120.081367 55338.191406 120.926422 27797.810547 121.101601 265991.125 122.060249 193600.140625 123.117607 37331.851562 125.096367 53845.539062 126.055077 176336.625 129.102158 53973.519531 130.065216 59987.199219 132.044632 182743.625 134.060059 138168.1875 135.117249 194521.609375 136.039383 6917212.5 136.075394 72033.921875 146.023956 126149.476562 146.060211 238791.734375 148.039276 157124.0625 148.075821 190414.578125 150.055206 67568.882812 152.034195 610007.9375 154.037094 49580.25 154.049927 1417302.375 158.06105 39873.46875 158.276154 29320.630859 160.039413 309266.59375 160.075623 110468.773438 161.082932 35663.089844 161.764114 33758.261719 162.054993 393353.09375 164.034027 296675.375 166.050247 169486.84375 172.039764 97310.9375 172.075851 52592.289062 174.055054 487197.21875 174.091995 45494.691406 175.039948 36360.808594 176.034119 39235.421875 176.070602 73878.84375 177.163681 142246.5 178.04985 778020.9375 179.057495 49629.980469 180.029312 161313.9375 180.065567 93837.117188 184.075073 45217.320312 186.091782 55945.300781 187.148621 54313.46875 188.034271 169657.328125 188.070648 127747.226562 188.106552 43123.050781 190.049927 1916069.25 192.06546 440061.6875 195.174973 94191.28125 200.034195 290455.6875 200.070129 53122.128906 200.106277 45579.558594 202.049759 414536.25 202.086151 111059.828125 204.065521 1359207.0 206.081757 31257.080078 214.049698 105281.070312 214.085358 72144.40625 216.032959 51392.53125 216.065613 2151374.0 216.099594 70268.820312 218.081528 181040.40625 219.278625 32181.759766 222.075974 48110.429688 226.049988 53352.230469 228.065216 149595.515625 228.101532 72295.453125 230.081818 138064.03125 232.097488 113639.46875 236.090668 66160.15625 242.080963 45911.28125 244.096664 127029.453125 246.112625 74357.273438 250.107254 90667.226562 253.059814 63947.910156 256.09787 53440.96875 258.112518 76073.648438 260.128693 44167.078125 264.122986 61435.539062 270.11618 36711.21875 271.071075 216511.203125 278.138794 45534.140625 284.201599 49556.328125 286.215759 115371.226562 289.082062 157800.765625 296.200592 37305.179688 298.180206 63499.449219 312.195404 772330.1875 322.179688 43627.460938 330.205902 943806.6875 338.174896 55094.628906 340.190613 3030163.0 348.216675 688042.25 358.201202 6063266.5 376.211731 20322600.0 377.216095 38179.640625 380.201263 40184.691406 438.974457 34893.628906 447.226654 35477.96875 457.211426 111486.4375 475.222443 608594.6875 493.233032 936257.75 511.244263 1172557.125 529.251282 59493.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016292549 PEPMASS=403.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Glutaric acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C19H18N2O8/c22-14-6-4-10(8-12(14)18(26)27)20-16(24)2-1-3-17(25)21-11-5-7-15(23)13(9-11)19(28)29/h4-9,22-23H,1-3H2,(H,20,24)(H,21,25)(H,26,27)(H,28,29) INCHIAUX=NPUPVTMRPDSWCN-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292549 SCANS=10673 51.015659 57343.851562 54.656891 30943.820312 54.82082 29627.230469 55.018841 207421.34375 55.51836 48603.808594 58.014141 58279.171875 59.433651 46454.359375 62.516739 84202.328125 65.066399 39135.320312 65.624771 47280.878906 69.034271 108597.796875 71.899788 34310.058594 80.050232 86479.359375 87.044647 119088.71875 92.552879 214934.296875 93.078041 40894.859375 97.910454 41089.011719 99.9048 44555.859375 105.070007 72458.78125 106.029297 93244.796875 108.04483 543487.1875 114.310562 52581.878906 115.054207 73346.117188 117.057808 133993.703125 120.045387 44703.191406 120.081039 54925.210938 126.055069 70432.851562 130.065094 81437.820312 132.044434 679563.1875 132.080795 321608.8125 133.065048 109530.726562 134.023636 983193.625 134.033401 64419.429688 136.039352 3908319.5 136.075348 62323.609375 145.052185 78064.453125 146.023926 52483.101562 148.039215 153748.65625 148.075729 592013.8125 152.02449 82853.328125 152.03418 3410786.75 154.050034 930622.5 158.060211 92659.242188 160.075714 254004.21875 162.018539 257291.6875 162.054459 93962.453125 164.034424 95767.617188 172.039505 181053.203125 175.403534 49782.378906 176.03476 72820.960938 176.058517 43210.789062 176.070541 2300806.75 178.050552 102415.0625 178.086273 638385.3125 180.029404 113391.789062 190.049896 334265.21875 204.025528 201985.171875 204.065536 29132508.0 204.096344 165395.703125 204.104172 126315.601562 204.11731 85131.390625 206.080902 586886.0625 208.06015 149742.265625 222.030441 166995.546875 222.075974 25995852.0 222.120438 134667.078125 228.041641 41897.949219 232.012146 151217.8125 232.021927 67763.507812 232.060333 19308490.0 250.016266 283422.8125 250.029266 146975.203125 250.070831 38230052.0 250.124512 233712.234375 314.502502 45879.929688 349.08255 75202.34375 367.092926 252483.578125 385.102905 123540.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016292551 PEPMASS=403.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Glutaric acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C19H18N2O8/c22-14-6-4-10(8-12(14)18(26)27)20-16(24)2-1-3-17(25)21-11-5-7-15(23)13(9-11)19(28)29/h4-9,22-23H,1-3H2,(H,20,24)(H,21,25)(H,26,27)(H,28,29) INCHIAUX=NPUPVTMRPDSWCN-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292551 SCANS=10674 55.018829 4269.879883 69.034607 3100.379883 77.127388 1662.01001 80.050087 6003.629883 87.044823 12884.980469 87.732079 1787.650024 91.431427 1916.72998 92.552109 4164.580078 95.037193 2628.25 102.402687 1819.910034 106.029243 2190.290039 108.044838 35509.179688 110.060417 9668.400391 113.089867 1885.589966 115.039352 5361.629883 115.055183 1982.410034 117.05793 4039.550049 120.08136 2982.159912 126.055252 8333.5 128.174759 2191.699951 129.102371 7787.299805 132.044662 16349.679688 132.081009 8029.97998 133.050079 2009.0 134.023666 18400.449219 134.05986 2462.120117 136.039368 304699.65625 136.074615 2556.860107 148.039627 8326.040039 148.076126 14925.049805 152.0242 1332.380005 152.03418 67657.109375 154.049835 24109.380859 158.060104 2678.040039 160.075699 7359.709961 162.018661 8205.759766 162.055237 3007.219971 173.810516 2094.580078 176.070648 51705.121094 177.856766 1919.119995 178.049744 3425.840088 178.085953 11430.719727 180.030228 3327.580078 185.414734 2121.23999 190.050095 16970.080078 204.065552 283881.875 206.081528 8139.359863 208.060898 2930.389893 222.059128 8499.900391 222.076004 564723.5625 232.060364 475606.1875 250.070892 557333.0625 254.556351 2156.389893 268.081604 10147.780273 271.070984 20828.689453 271.23407 1913.680054 289.057159 2234.159912 289.081818 99185.453125 313.081451 3673.040039 325.081085 5633.120117 339.095856 12055.209961 357.107666 24480.019531 367.092407 22253.869141 384.044495 2967.929932 385.102966 289014.375 406.952759 2280.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292554 PEPMASS=425.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Glutaric acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C19H18N2O8/c22-14-6-4-10(8-12(14)18(26)27)20-16(24)2-1-3-17(25)21-11-5-7-15(23)13(9-11)19(28)29/h4-9,22-23H,1-3H2,(H,20,24)(H,21,25)(H,26,27)(H,28,29) INCHIAUX=NPUPVTMRPDSWCN-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292554 SCANS=10675 53.586761 1452.819946 62.997551 1480.150024 74.802948 1552.130005 80.050049 3534.560059 92.551353 6142.220215 99.683929 1731.719971 108.044746 9876.820312 109.047813 3556.25 109.598473 1623.900024 123.09182 3725.590088 124.529556 1712.589966 126.055008 3786.76001 129.102646 2077.100098 130.158463 1757.040039 136.039307 132600.234375 137.042877 59859.058594 137.587555 1757.069946 161.723541 1770.630005 173.8452 1600.130005 222.077133 1738.0 238.140732 6051.160156 250.071472 3355.219971 271.070953 28771.939453 272.051483 7947.810059 272.075684 55301.691406 290.084595 4173.290039 333.132996 2639.310059 345.348785 1878.339966 354.347809 1784.310059 361.129974 12453.639648 363.094757 4770.299805 389.125763 4913.549805 407.084564 116342.453125 407.133026 10496.660156 425.095154 135798.21875 425.139679 3285.820068 END IONS BEGIN IONS TITLE=CCMSLIB00016292556 PEPMASS=420.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Glutaric acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C19H18N2O8/c22-14-6-4-10(8-12(14)18(26)27)20-16(24)2-1-3-17(25)21-11-5-7-15(23)13(9-11)19(28)29/h4-9,22-23H,1-3H2,(H,20,24)(H,21,25)(H,26,27)(H,28,29) INCHIAUX=NPUPVTMRPDSWCN-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292556 SCANS=10676 55.018921 11504.870117 58.014309 7560.259766 58.677971 5210.850098 59.253139 5326.669922 66.142769 4996.810059 69.034317 5764.720215 80.050133 39962.039062 82.735458 5116.879883 86.096809 6860.930176 87.044724 115237.710938 88.496872 4914.680176 89.640083 4962.240234 92.550583 10979.820312 94.628662 5484.089844 95.037109 29523.240234 96.273666 6744.609863 106.029587 8107.52002 108.044777 185268.84375 109.029022 10782.879883 110.060417 87736.710938 115.039352 56816.289062 115.054863 6884.189941 117.057549 6146.830078 120.080856 8150.149902 126.055061 51356.410156 129.102264 31250.890625 129.383942 5333.009766 130.065338 7912.549805 132.04451 42661.261719 132.080872 18736.869141 133.050064 12949.799805 133.065369 7052.859863 134.023636 60502.269531 134.059937 7339.169922 136.039337 2354021.5 136.06076 16376.669922 136.073959 7567.330078 141.341049 4997.189941 145.052704 7242.330078 146.187378 5319.450195 148.03949 21095.689453 148.075806 60745.160156 150.055344 6303.609863 152.034225 221088.296875 152.046707 7892.720215 154.049789 47130.488281 158.06041 8692.25 160.075439 21465.529297 162.018417 33746.71875 162.054718 15355.990234 164.034119 9462.19043 172.039642 16938.640625 173.035507 9035.030273 176.035004 8832.849609 176.070572 181767.9375 178.04982 40842.441406 178.085266 29816.160156 180.028931 9851.429688 188.03392 9359.25 188.080994 10516.219727 190.049835 110744.25 191.04454 20788.609375 204.065536 1012539.3125 206.081375 10446.360352 219.076538 10801.349609 222.058929 9256.719727 222.075912 657245.0625 232.060333 2658945.5 232.108383 18035.869141 238.179733 7640.27002 243.079208 7149.540039 244.072052 16654.310547 250.070801 595771.3125 259.081116 8290.099609 268.081451 81678.09375 271.040466 7955.160156 271.071106 249514.109375 271.101074 8189.240234 287.076508 9190.540039 289.081635 1527936.0 289.148315 7979.169922 305.086487 8231.259766 313.081055 52141.039062 315.10849 45555.929688 321.087708 12211.44043 325.081116 49815.109375 328.114594 6594.899902 333.118988 78304.40625 339.065857 3485.429932 339.097351 157000.078125 340.116058 7996.339844 343.140289 59589.601562 357.107788 215523.671875 358.130646 7204.77002 361.150543 178446.609375 367.09256 228481.28125 367.139343 12327.269531 384.104431 20032.320312 384.970215 9813.030273 385.000397 28740.939453 385.020325 22142.539062 385.102783 3844978.25 385.185303 20332.550781 385.205536 26660.929688 387.108307 6242.529785 402.116608 51473.390625 403.113129 132886.15625 420.126984 56282.789062 420.224579 17090.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016292558 PEPMASS=613.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Eicosanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(CCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)O)c1)Nc1ccc(O)c(C(=O)O)c1 INCHI=InChI=1S/C34H48N2O8/c37-29-21-19-25(23-27(29)33(41)42)35-31(39)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-32(40)36-26-20-22-30(38)28(24-26)34(43)44/h19-24,37-38H,1-18H2,(H,35,39)(H,36,40)(H,41,42)(H,43,44) INCHIAUX=LKVCIBXOVVPNRT-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292558 SCANS=10677 51.14241 13334.179688 51.144989 121169.539062 55.055119 31557.609375 55.48299 5152.189941 57.070671 13800.700195 62.911831 5201.830078 67.05513 42309.53125 69.070702 56389.359375 71.086243 8040.089844 71.51873 5101.220215 71.849487 5209.180176 79.054947 18352.009766 80.05014 25961.679688 81.066147 6715.669922 81.07061 84656.851562 83.086197 51693.238281 91.054848 9897.169922 92.549362 28378.730469 92.55555 9106.370117 93.070503 23358.980469 95.036781 11927.839844 95.086014 88995.820312 97.065514 7650.439941 97.10186 50755.488281 107.086014 24486.949219 108.044823 93827.226562 109.101562 53005.71875 110.060753 29139.529297 111.080887 7342.129883 111.117371 15411.790039 111.692413 5450.169922 115.074623 9230.730469 120.044388 8365.679688 120.080544 7630.799805 121.101402 22736.359375 122.059982 22101.109375 123.116989 11837.370117 126.055183 15842.230469 130.065521 10106.269531 132.044281 18801.490234 132.959946 5827.180176 133.10083 6745.669922 134.060196 18639.789062 135.116943 20896.640625 136.039368 849450.6875 136.074875 10019.769531 137.132339 6076.5 138.054993 8730.540039 144.081055 10052.0 146.023697 11544.94043 146.060104 30035.839844 148.039612 14345.459961 148.075531 16697.089844 149.132736 10071.639648 150.054932 9726.280273 152.034409 53518.5 154.037354 6971.680176 154.049896 196157.75 160.039276 29404.960938 160.075409 14932.330078 162.018814 8008.810059 162.055084 52000.921875 164.034439 47623.011719 165.99588 5345.549805 166.050583 32120.359375 172.03978 9043.509766 174.054825 45102.71875 176.071075 14276.05957 178.049835 95871.96875 180.029221 17616.970703 188.034332 17856.880859 188.070908 18011.169922 188.10849 7339.970215 190.031982 9759.570312 190.035278 4806.22998 190.049866 291046.25 190.067276 9619.280273 192.065704 54742.691406 198.053345 5971.839844 200.034439 33859.820312 202.049988 36095.429688 202.08699 15353.780273 204.065475 75337.171875 214.05011 10160.099609 214.08667 12029.200195 216.065552 146317.59375 216.101288 10282.740234 218.081329 22898.529297 220.096252 12823.030273 222.076935 6914.779785 228.065628 19219.839844 230.081635 19654.400391 232.096481 8249.669922 233.043167 6402.839844 236.091415 12321.110352 244.096741 8895.160156 250.107544 7160.600098 264.122833 10472.759766 271.070618 64127.199219 271.093903 6811.22998 279.269318 16426.660156 289.082123 45754.449219 306.168518 8151.299805 307.262512 11187.629883 348.217102 8230.669922 352.299194 12251.099609 368.293091 8244.259766 370.312012 33551.53125 396.289948 143259.515625 406.275116 11966.679688 414.244843 8733.030273 414.300201 183035.890625 424.224976 13472.0 424.284546 632272.4375 432.312531 45595.910156 442.295288 498972.34375 460.305481 2320835.75 541.310059 10751.69043 559.316162 78193.960938 577.327881 104247.78125 595.337524 85011.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016292560 PEPMASS=571.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Heptadecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C31H42N2O8/c34-26-18-16-22(20-24(26)30(39)33-23-17-19-27(35)25(21-23)31(40)41)32-28(36)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-29(37)38/h16-21,34-35H,1-15H2,(H,32,36)(H,33,39)(H,37,38)(H,40,41) INCHIAUX=CMKYRTYJJJRXPT-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292560 SCANS=10678 51.745331 2728.76001 53.003231 3569.669922 55.055149 71728.078125 57.034481 3835.919922 57.070831 20786.769531 57.47419 5103.709961 59.475311 5685.290039 61.476429 7483.459961 63.3619 3129.379883 65.039177 6073.669922 67.055061 96105.976562 69.070686 116030.273438 71.086311 9102.879883 72.392647 3156.330078 76.876938 3500.209961 79.054939 35531.480469 80.050148 51631.679688 81.070549 163240.46875 83.049637 6154.52002 83.081261 7218.160156 83.086197 103945.296875 85.101929 6011.77002 87.681343 3282.51001 91.054626 17331.160156 92.049789 4608.629883 92.551842 8411.05957 93.070473 56892.828125 94.06543 8608.110352 95.037064 17555.570312 95.049622 7913.049805 95.08606 189015.78125 95.092239 7378.77002 97.06546 19187.470703 97.101646 63908.308594 101.023338 3098.25 101.833031 3403.77002 104.562309 9480.889648 105.070251 13932.160156 106.065491 10775.05957 107.048866 6640.069824 107.085777 43936.570312 108.044762 199431.328125 109.10157 77079.15625 110.060333 56487.761719 111.080757 10725.919922 111.116997 16958.699219 118.065277 16556.470703 119.085632 10061.879883 120.044563 11959.839844 120.080902 11696.259766 121.101334 53660.78125 122.060242 53778.101562 123.082413 6115.390137 123.091927 95624.5 123.116997 40902.859375 125.096291 6066.370117 126.055107 40690.941406 129.102249 5951.259766 130.065598 5623.049805 131.049377 4443.649902 131.085266 5807.410156 132.04451 44187.199219 132.08139 8552.889648 133.101044 11915.820312 134.022476 4756.459961 134.060043 41490.0 134.612396 3590.659912 135.116699 36314.140625 136.039307 1530479.75 136.060654 12960.299805 136.07431 22516.490234 137.132568 18583.269531 138.054932 16014.769531 139.11145 6340.910156 144.080566 10901.919922 145.064285 6046.839844 145.100845 7999.310059 146.023926 22336.900391 146.059921 68770.226562 147.044266 3894.169922 147.068314 3956.429932 147.116806 13922.700195 148.039047 31564.080078 148.075562 41038.570312 149.132431 19091.460938 150.055023 24006.630859 151.148376 4752.549805 152.034164 127533.203125 154.04982 396825.53125 156.081253 6123.830078 157.824142 4381.490234 158.05986 8044.950195 158.096085 7351.790039 159.115936 5883.339844 160.039261 75390.601562 160.075363 34613.820312 162.018646 10369.150391 162.055008 96987.84375 162.091415 6799.669922 163.148529 6833.939941 164.034042 98388.757812 166.049835 67276.882812 170.059738 5762.569824 170.095795 5760.640137 172.039291 12729.759766 172.075439 7387.240234 174.054916 83159.9375 174.091263 8823.089844 175.039124 5622.629883 176.033966 4801.700195 176.070312 17561.900391 178.049728 193624.359375 178.065567 4663.319824 179.057648 8141.850098 180.02887 42215.078125 180.065125 31013.060547 184.075287 10123.849609 186.055222 8383.450195 186.091553 12986.719727 188.034409 30533.830078 188.070602 47427.140625 188.106781 7356.830078 189.0784 4220.720215 190.049789 539404.1875 190.085861 6984.209961 192.047745 6401.25 192.065414 124042.65625 197.060059 3866.860107 198.054962 9903.160156 198.091476 5671.370117 200.034271 67702.601562 200.070633 14913.290039 200.10762 5735.560059 202.049881 90944.710938 202.086594 22766.199219 202.123993 4717.049805 204.065506 216801.09375 206.081207 15920.120117 208.05899 6495.5 214.049408 16552.640625 214.086227 16002.480469 214.122147 5931.620117 215.094131 5251.109863 216.065414 417775.75 216.100555 10207.679688 218.08075 22496.199219 219.211151 14583.139648 220.097015 14292.959961 222.075912 18760.310547 225.064041 4551.790039 226.048798 7834.089844 228.065155 47455.421875 228.102127 10351.330078 229.110229 4958.189941 230.08168 28216.380859 232.097534 12403.080078 234.111252 6529.350098 236.09082 17701.589844 237.220673 20000.849609 242.08075 11197.320312 244.097778 17892.970703 246.112274 6957.189941 247.204681 4049.870117 250.106766 23403.630859 253.061127 7466.910156 256.096436 12364.639648 260.129028 8302.519531 263.19989 5496.609863 264.122986 20737.810547 265.21579 9158.950195 270.112183 7103.589844 271.071106 78804.382812 274.143616 8379.209961 278.138947 11448.009766 288.160767 11286.129883 289.081665 65887.46875 292.155396 8738.759766 294.21701 4002.51001 300.160553 4946.899902 306.170197 10879.990234 310.252869 11107.719727 312.234711 5368.490234 314.173828 4211.870117 316.18985 5281.029785 320.186188 10721.219727 326.247986 20100.980469 328.263123 66813.679688 334.200226 7033.439941 336.232269 10239.669922 338.246979 4877.160156 354.198578 10121.540039 354.242401 252964.328125 364.227295 14684.620117 364.619293 4093.810059 372.204468 7550.899902 372.253021 339117.0 372.302856 5671.629883 380.221497 5154.009766 382.134888 5502.75 382.237396 781413.25 390.263397 112686.90625 398.23642 4541.509766 400.248077 892365.375 418.141235 25652.759766 418.165253 14225.570312 418.258484 3609059.75 418.351685 21329.210938 418.374969 24626.0 418.407837 8207.450195 419.262817 6553.069824 451.416199 4059.629883 489.27478 6921.620117 491.348755 5731.169922 499.257812 16879.179688 507.283783 8082.180176 517.27002 108136.023438 535.279907 134323.40625 553.291016 145150.640625 571.301697 7382.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016292562 PEPMASS=588.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=5-Aminosalicylic acid_Heptadecanedioic acid_5-Aminosalicylic acid (known isomers: 1; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=O=C(O)CCCCCCCCCCCCCCCC(=O)Nc1ccc(O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)c1 INCHI=InChI=1S/C31H42N2O8/c34-26-18-16-22(20-24(26)30(39)33-23-17-19-27(35)25(21-23)31(40)41)32-28(36)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-29(37)38/h16-21,34-35H,1-15H2,(H,32,36)(H,33,39)(H,37,38)(H,40,41) INCHIAUX=CMKYRTYJJJRXPT-UHFFFAOYSA-N PUBMED=5asa_Dicarboxylic_acid.mzML:scan:3259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292562 SCANS=10679 55.055 7245.419922 57.070721 2047.780029 57.474281 7149.779785 59.475521 11360.030273 61.47662 11877.259766 65.000557 1934.800049 65.377434 2344.889893 66.34877 1906.170044 67.055077 16302.099609 69.070862 13607.480469 71.086388 2120.080078 79.054832 8475.610352 80.050133 12255.179688 81.070686 19007.689453 83.086197 16080.150391 86.097069 6419.819824 91.054771 2499.550049 92.551147 24281.419922 93.070312 9726.370117 95.037102 4413.649902 95.086067 26438.089844 97.065117 3436.0 97.10157 10583.480469 107.085899 8770.330078 108.044739 45544.699219 109.101547 12916.639648 110.060333 17002.619141 111.117104 4227.620117 119.086159 2721.959961 121.101288 6544.77002 122.060333 8895.769531 123.117477 6168.240234 126.054863 10426.009766 129.102676 3075.350098 132.044052 3651.820068 134.060303 5936.97998 135.116379 7970.669922 136.039337 436185.0625 136.074326 2685.409912 138.05481 3102.320068 146.060196 7292.620117 147.115936 2971.429932 148.039139 5877.970215 148.075623 6689.609863 149.132416 4814.580078 150.05484 4617.959961 152.034515 14341.570312 154.049973 23586.740234 160.039871 5621.459961 160.075714 4832.720215 162.018524 2652.050049 162.054947 22727.039062 164.034393 14813.80957 166.050705 6080.990234 172.040115 3188.429932 174.055145 15202.089844 174.090454 2768.810059 176.070297 4028.939941 178.049805 43211.589844 180.066162 4371.379883 186.091476 3389.850098 188.035004 3883.120117 188.070511 5470.640137 190.049896 132287.0 190.067429 4371.290039 192.066238 11339.080078 193.061386 3353.370117 200.034149 9481.030273 200.069901 3442.959961 200.104965 2913.290039 202.050201 10742.05957 202.0867 7932.709961 204.06517 23752.800781 206.081909 2970.77002 214.050446 3620.040039 214.08577 2982.709961 216.029587 9476.070312 216.065628 37599.488281 216.102112 2842.709961 218.080536 5177.319824 219.076279 3787.959961 228.065582 5401.22998 230.080307 4076.969971 244.09668 3225.159912 253.059525 11084.990234 271.071167 55719.101562 273.088074 2900.030029 289.081635 108329.117188 289.114716 4050.26001 325.08075 4170.080078 328.263062 4837.200195 354.243286 25031.720703 364.225708 4721.720215 372.253632 44604.050781 374.269379 7311.47998 380.222321 8231.179688 382.237579 321123.65625 390.264221 9386.349609 398.229004 3256.399902 400.248199 367702.21875 404.244507 3486.459961 417.055145 5014.330078 418.258606 354298.40625 433.276215 6944.77002 434.278992 5865.310059 435.065094 6777.790039 435.28537 12792.549805 489.273895 6786.600098 499.26059 5062.839844 517.269897 135243.125 535.280273 204120.390625 543.343506 21538.699219 553.290771 224262.125 553.359314 2587.649902 570.387878 3853.639893 588.401001 61541.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016292564 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaformine_5-hydroxyindole-3-acetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-14(2)12(16)5-8-7-13-11-4-3-9(15)6-10(8)11/h3-4,6-7,13,15H,5H2,1-2H3 INCHIAUX=ZMPMYARZKTZMGK-UHFFFAOYSA-N PUBMED=Metaformine_Indole.mzML:scan:3085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292564 SCANS=10680 53.90807 1238.5 72.045181 3647.399902 92.547012 1866.219971 92.553223 14138.360352 105.816521 1348.670044 106.342583 1457.339966 117.057716 1479.140015 118.065399 3582.75 119.012589 1311.22998 121.834679 1310.660034 123.656601 1283.550049 130.06546 2521.909912 131.068604 2146.340088 146.060104 325193.875 161.520157 1448.119995 174.054703 7578.680176 185.718521 1553.150024 187.094696 4946.350098 215.600906 1619.199951 219.112701 46078.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016292566 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaformine_5-hydroxyindole-3-acetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-14(2)12(16)5-8-7-13-11-4-3-9(15)6-10(8)11/h3-4,6-7,13,15H,5H2,1-2H3 INCHIAUX=ZMPMYARZKTZMGK-UHFFFAOYSA-N PUBMED=Metaformine_Indole.mzML:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292566 SCANS=10681 51.02422 1836.51001 54.777321 1558.140015 63.02412 1964.040039 65.039711 3096.810059 72.045181 95173.617188 73.048492 5066.040039 74.060593 1943.609985 74.097107 2406.77002 90.055656 3426.080078 91.054466 17220.669922 92.551826 4373.169922 100.076218 2470.800049 103.03907 12412.889648 104.042862 7366.640137 111.092468 2343.360107 114.42585 1938.51001 117.050133 2779.610107 117.057243 17229.140625 118.065422 70672.171875 119.041763 3279.699951 119.049263 25122.080078 126.091263 2703.320068 127.095383 2587.320068 128.049438 4984.359863 132.042725 2187.699951 133.052582 3856.0 145.052307 4096.439941 145.106232 2657.27002 146.009644 3854.77002 146.014862 5400.799805 146.036087 38411.171875 146.041138 38359.550781 146.060104 6064486.0 146.078873 28694.240234 146.084244 38993.558594 146.091248 15366.230469 146.097946 7986.620117 147.063049 9248.969727 147.084213 14460.269531 148.075745 14598.959961 158.059952 2818.459961 159.063934 15752.160156 173.07959 5981.160156 174.03981 3826.52002 174.054993 106070.960938 184.016708 3577.189941 201.074448 13104.910156 219.069031 4271.450195 219.112793 811780.625 219.137497 11731.339844 219.145828 12817.230469 219.157913 3573.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016292568 PEPMASS=231.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaformine_indole-3-butyric-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H18N2O/c1-16(2)14(17)9-5-6-11-10-15-13-8-4-3-7-12(11)13/h3-4,7-8,10,15H,5-6,9H2,1-2H3 INCHIAUX=STEIYURPLNQRDP-UHFFFAOYSA-N PUBMED=Metaformine_Indole.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292568 SCANS=10682 51.024029 15757.870117 55.018761 178307.484375 57.97934 16998.460938 69.034363 53741.910156 72.045181 904348.9375 72.048378 12866.990234 88.076576 23798.900391 92.552254 33427.929688 100.07621 885882.8125 107.896553 19079.220703 114.091713 4210237.0 115.054817 27086.019531 117.057617 330842.90625 117.069977 197161.625 118.065514 119541.453125 130.065277 4423190.5 131.073196 51160.46875 131.085648 31155.789062 132.081009 173422.40625 138.076523 16014.820312 141.069916 32383.449219 143.073059 459408.9375 144.044342 25821.449219 144.080841 6719631.5 144.104355 43314.429688 156.081009 44147.820312 157.089325 25270.320312 158.060257 29510.070312 158.096481 2152477.0 167.073029 417873.03125 168.080795 3932625.5 171.299835 20834.009766 172.075714 39687.109375 184.076111 31050.130859 186.056931 225922.40625 186.091415 33794300.0 186.11824 137764.4375 186.126495 232099.578125 186.165176 36528.648438 231.149124 946064.4375 231.168335 15833.799805 239.859741 20503.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016292570 PEPMASS=231.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaformine_indole-3-butyric-acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H18N2O/c1-16(2)14(17)9-5-6-11-10-15-13-8-4-3-7-12(11)13/h3-4,7-8,10,15H,5-6,9H2,1-2H3 INCHIAUX=STEIYURPLNQRDP-UHFFFAOYSA-N PUBMED=Metaformine_Indole.mzML:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292570 SCANS=10683 50.016171 8076.410156 54.034889 9626.459961 55.016171 16150.349609 55.01873 186215.671875 60.045269 12691.179688 60.078629 17939.189453 60.081669 551814.75 60.084221 5834.089844 60.084942 7180.600098 69.034271 23037.150391 69.354988 8038.660156 70.245728 6606.779785 72.045189 112653.078125 77.039337 10785.360352 82.06572 28951.599609 82.928238 7460.009766 92.551407 17322.699219 95.049606 9355.650391 100.076172 324978.28125 100.082916 9288.55957 102.091797 54534.300781 103.054642 22218.289062 114.083199 14637.200195 114.091667 820435.9375 115.054611 19907.699219 115.750023 8521.429688 117.057617 167728.703125 117.070053 75051.273438 118.065567 58194.570312 129.102402 27936.509766 130.044861 51691.53125 130.065247 8429432.0 130.080963 47865.859375 130.08551 46024.851562 131.072906 27749.380859 131.085907 9257.480469 132.08078 85833.617188 141.069794 26011.0 143.072952 241294.578125 144.043945 13182.919922 144.080765 2869996.5 144.104126 18173.119141 145.064545 23569.839844 146.060364 14426.240234 155.059952 13532.490234 156.080444 25079.189453 158.060944 10581.900391 158.09639 1010828.1875 159.323868 8183.060059 167.072983 215868.03125 168.050964 11195.320312 168.080734 1879634.0 171.091751 66697.359375 172.075592 1330800.875 184.075394 25891.75 185.105896 8979.610352 186.016769 24261.259766 186.056641 109191.023438 186.063934 91489.226562 186.091339 16184258.0 186.118225 77224.78125 186.126236 103208.429688 186.136124 46270.359375 186.155212 16200.919922 213.138489 64905.878906 231.149017 797095.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016292572 PEPMASS=217.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaformine_indole-3-propionic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O/c1-15(2)13(16)8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,14H,7-8H2,1-2H3 INCHIAUX=JYTQPORASGNTNV-UHFFFAOYSA-N PUBMED=Metaformine_Indole.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292572 SCANS=10684 50.016121 2518.23999 50.731651 1533.369995 50.878681 1479.280029 51.022041 2736.439941 51.024212 6399.649902 52.019199 1859.829956 53.039719 1770.859985 54.03474 2137.820068 55.01878 146894.09375 55.021111 2363.850098 63.024071 2565.909912 74.097313 2179.409912 74.121223 1917.630005 77.039543 14395.0 82.065964 10358.769531 88.076286 80011.132812 88.081787 3500.159912 89.039421 3347.280029 92.54847 2560.149902 92.553741 3555.360107 95.049423 4844.439941 98.777313 2191.72998 100.076317 9224.820312 101.079514 7331.970215 103.054909 14570.790039 117.07016 3132.73999 118.065742 3681.939941 128.050552 2942.820068 129.057846 6178.149902 129.102554 7468.77002 129.959702 2324.73999 130.022141 7733.180176 130.026627 2869.860107 130.044922 43867.980469 130.049149 33406.679688 130.065292 7652849.5 130.080917 44725.351562 130.085709 53697.449219 130.091476 18923.380859 130.10321 10096.959961 143.072479 2289.879883 144.080872 113996.460938 145.133377 4811.970215 146.059433 3682.48999 146.137207 6495.799805 154.06517 5993.0 156.080811 6936.319824 168.081497 2606.600098 172.044724 11186.990234 172.051193 6610.839844 172.075623 1684316.0 172.099899 12738.230469 172.106491 10254.400391 186.091248 16208.700195 199.123016 44314.398438 203.1539 2930.76001 217.13353 400143.75 217.149521 8873.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016292574 PEPMASS=217.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=Metaformine_indole-3-propionic-acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CN(C)C(=O)CCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O/c1-15(2)13(16)8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,14H,7-8H2,1-2H3 INCHIAUX=JYTQPORASGNTNV-UHFFFAOYSA-N PUBMED=Metaformine_Indole.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292574 SCANS=10685 53.301319 248683.0625 55.018799 5156804.5 56.081791 249045.8125 63.02404 244925.40625 77.03936 499870.5625 79.9095 290225.375 88.076378 4926928.0 92.548737 721694.6875 92.554893 391053.875 103.05423 383894.75 127.406052 296173.9375 130.045074 1707171.125 130.065323 259885328.0 144.080917 5114730.5 172.064285 1555094.625 172.075668 78871816.0 217.133575 36920140.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292576 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-asparagine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)17-7-4-5-10(17)13(20)16-9(14(21)22)8-11(15)18/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,15,18)(H,16,20)(H,21,22)/b6-3+/t9-,10-/m0/s1 INCHIAUX=CYMDVRHEKWIVJF-YEXVBOHQSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292576 SCANS=10686 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292578 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-asparagine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)17-7-4-5-10(17)13(20)16-9(14(21)22)8-11(15)18/h2,9-10H,1,3-8H2,(H2,15,18)(H,16,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=UJSBSJBCTHXYJQ-UWVGGRQHSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292578 SCANS=10687 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292581 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_196.mzML:scan:685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292581 SCANS=10688 65.155006 1282.180054 66.500397 1477.890015 69.64109 1432.170044 71.086128 2244.909912 74.403831 1202.380005 77.949303 1229.859985 81.420097 1476.900024 83.396378 1346.219971 120.011917 1460.339966 120.995781 3014.850098 122.027512 3036.97998 125.923653 1504.439941 151.983826 5745.330078 152.757782 1628.560059 153.998184 1766.540039 156.13826 2298.310059 172.079269 1477.369995 180.732681 1318.109985 186.112991 1676.949951 192.113419 1414.780029 218.084366 20000.720703 241.030945 6264.189941 339.177032 9563.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016292583 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_196.mzML:scan:3200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292583 SCANS=10689 55.055099 6512.72998 57.07082 20048.449219 63.248901 1275.560059 70.066032 8515.179688 71.069153 1766.01001 72.961327 1544.589966 80.628799 1449.040039 83.086273 8907.80957 98.984573 8620.379883 101.096588 18913.0 116.071037 26756.310547 117.074417 5760.359863 125.000092 4438.709961 129.244553 1379.910034 142.122711 2028.719971 143.010971 9005.919922 144.080902 5604.77002 199.073105 55032.0 243.097763 1889.130005 296.294464 3024.570068 299.161346 14317.839844 377.095032 1692.079956 381.319763 12432.160156 399.430115 12715.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016292585 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_196.mzML:scan:3200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292585 SCANS=10690 55.055099 6512.72998 57.07082 20048.449219 63.248901 1275.560059 70.066032 8515.179688 71.069153 1766.01001 72.961327 1544.589966 80.628799 1449.040039 83.086273 8907.80957 98.984573 8620.379883 101.096588 18913.0 116.071037 26756.310547 117.074417 5760.359863 125.000092 4438.709961 129.244553 1379.910034 142.122711 2028.719971 143.010971 9005.919922 144.080902 5604.77002 199.073105 55032.0 243.097763 1889.130005 296.294464 3024.570068 299.161346 14317.839844 377.095032 1692.079956 381.319763 12432.160156 399.430115 12715.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016292587 PEPMASS=459.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-tryptophan_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C25H38N4O4/c1-2-3-4-5-6-14-23(30)29-22(16-18-17-28-21-13-8-7-11-19(18)21)24(31)27-15-10-9-12-20(26)25(32)33/h7-8,11,13,17,20,22,28H,2-6,9-10,12,14-16,26H2,1H3,(H,27,31)(H,29,30)(H,32,33)/t20-,22-/m0/s1 INCHIAUX=MXDWFAPSGLKGCV-UNMCSNQZSA-N PUBMED=AP_196.mzML:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292587 SCANS=10691 71.086418 2152.27002 85.102074 1678.530029 86.097122 2486.120117 89.060287 3034.649902 121.064827 5006.169922 129.102615 4476.450195 130.105896 2120.870117 132.101974 6515.879883 133.086121 4238.259766 137.059769 13993.320312 144.080872 2557.459961 145.083832 2351.300049 154.086456 7086.77002 159.092255 8609.889648 160.075409 22315.25 177.101578 4340.910156 185.471252 2209.340088 209.116318 2658.110107 259.057983 6490.540039 313.142334 2747.639893 315.182129 2084.949951 316.184326 2970.02002 364.899048 2061.959961 371.182007 21537.619141 395.355194 10118.040039 425.187103 1935.400024 441.348419 3001.379883 459.298035 216608.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016292589 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=KFZIFCIAINBGCG-TWGOSUNFSA-N PUBMED=AP_196.mzML:scan:2070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292589 SCANS=10692 50.479271 1465.150024 53.622971 1527.459961 54.807991 1766.98999 61.915531 1520.27002 63.149761 1594.300049 64.0821 1581.859985 65.734497 1891.390015 71.137383 1628.939941 85.468224 1766.609985 93.070518 3095.639893 95.085823 2155.01001 100.076424 1785.329956 109.1017 2223.879883 115.374077 2214.209961 119.086304 3271.639893 121.065063 38115.039062 130.194366 2396.139893 131.085144 2620.27002 138.091507 15937.290039 145.10141 3057.929932 147.117615 2147.790039 157.101746 2741.290039 159.117142 4660.370117 171.116745 3131.389893 173.132492 2599.419922 199.14856 4646.160156 209.132858 2696.449951 213.163925 4004.199951 220.133026 9243.910156 225.022919 2096.340088 227.180817 2369.419922 260.408478 2147.080078 295.241058 2896.27002 319.242096 3740.610107 337.250793 10172.879883 474.336792 56729.671875 492.346588 10911.030273 510.359253 4659.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292591 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)36-32(27(2)3)33(39)35-30(34(40)41)26-28-22-24-29(37)25-23-28/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,39)(H,36,38)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=QJSDRDAJUGWKLF-TWGOSUNFSA-N PUBMED=AP_196.mzML:scan:2070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292591 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292591 SCANS=10693 50.479271 1465.150024 53.622971 1527.459961 54.807991 1766.98999 61.915531 1520.27002 63.149761 1594.300049 64.0821 1581.859985 65.734497 1891.390015 71.137383 1628.939941 85.468224 1766.609985 93.070518 3095.639893 95.085823 2155.01001 100.076424 1785.329956 109.1017 2223.879883 115.374077 2214.209961 119.086304 3271.639893 121.065063 38115.039062 130.194366 2396.139893 131.085144 2620.27002 138.091507 15937.290039 145.10141 3057.929932 147.117615 2147.790039 157.101746 2741.290039 159.117142 4660.370117 171.116745 3131.389893 173.132492 2599.419922 199.14856 4646.160156 209.132858 2696.449951 213.163925 4004.199951 220.133026 9243.910156 225.022919 2096.340088 227.180817 2369.419922 260.408478 2147.080078 295.241058 2896.27002 319.242096 3740.610107 337.250793 10172.879883 474.336792 56729.671875 492.346588 10911.030273 510.359253 4659.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292593 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-asparagine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-11(18)16-12(19)8-9(15)13(20)17-7-4-5-10(17)14(21)22/h3,6,9-10H,2,4-5,7-8,15H2,1H3,(H,21,22)(H,16,18,19)/b6-3+/t9-,10-/m0/s1 INCHIAUX=WIFNJBWGXXWLNZ-YEXVBOHQSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292593 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292593 SCANS=10694 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292595 PEPMASS=459.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H38N4O4/c1-2-3-4-5-6-14-23(30)27-15-10-9-12-20(26)24(31)29-22(25(32)33)16-18-17-28-21-13-8-7-11-19(18)21/h7-8,11,13,17,20,22,28H,2-6,9-10,12,14-16,26H2,1H3,(H,27,30)(H,29,31)(H,32,33)/t20-,22-/m0/s1 INCHIAUX=QBOROLZIEVWCLW-UNMCSNQZSA-N PUBMED=AP_196.mzML:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292595 SCANS=10695 71.086418 2152.27002 85.102074 1678.530029 86.097122 2486.120117 89.060287 3034.649902 121.064827 5006.169922 129.102615 4476.450195 130.105896 2120.870117 132.101974 6515.879883 133.086121 4238.259766 137.059769 13993.320312 144.080872 2557.459961 145.083832 2351.300049 154.086456 7086.77002 159.092255 8609.889648 160.075409 22315.25 177.101578 4340.910156 185.471252 2209.340088 209.116318 2658.110107 259.057983 6490.540039 313.142334 2747.639893 315.182129 2084.949951 316.184326 2970.02002 364.899048 2061.959961 371.182007 21537.619141 395.355194 10118.040039 425.187103 1935.400024 441.348419 3001.379883 459.298035 216608.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016292597 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25(2)3)30(35)33-29(26(4)5)31(36)37/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=SEFJAYPXNVHQIB-MFGUWNJPSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292597 SCANS=10696 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292599 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-asparagine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)17-7-4-5-10(17)13(20)16-11(18)8-9(15)14(21)22/h2,9-10H,1,3-8,15H2,(H,21,22)(H,16,18,20)/t9-,10-/m0/s1 INCHIAUX=KCWRTQAVQHHEQF-UWVGGRQHSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292599 SCANS=10697 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292602 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_196.mzML:scan:3200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292602 SCANS=10698 55.055099 6512.72998 57.07082 20048.449219 63.248901 1275.560059 70.066032 8515.179688 71.069153 1766.01001 72.961327 1544.589966 80.628799 1449.040039 83.086273 8907.80957 98.984573 8620.379883 101.096588 18913.0 116.071037 26756.310547 117.074417 5760.359863 125.000092 4438.709961 129.244553 1379.910034 142.122711 2028.719971 143.010971 9005.919922 144.080902 5604.77002 199.073105 55032.0 243.097763 1889.130005 296.294464 3024.570068 299.161346 14317.839844 377.095032 1692.079956 381.319763 12432.160156 399.430115 12715.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016292604 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_196.mzML:scan:685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292604 SCANS=10699 65.155006 1282.180054 66.500397 1477.890015 69.64109 1432.170044 71.086128 2244.909912 74.403831 1202.380005 77.949303 1229.859985 81.420097 1476.900024 83.396378 1346.219971 120.011917 1460.339966 120.995781 3014.850098 122.027512 3036.97998 125.923653 1504.439941 151.983826 5745.330078 152.757782 1628.560059 153.998184 1766.540039 156.13826 2298.310059 172.079269 1477.369995 180.732681 1318.109985 186.112991 1676.949951 192.113419 1414.780029 218.084366 20000.720703 241.030945 6264.189941 339.177032 9563.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016292606 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+,29-/m1/s1 INCHIAUX=ZWYCOEOSFZTYGP-IUAQSZDVSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292606 SCANS=10700 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292608 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-asparagine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-3-8(2)12(19)16-9(7-11(15)18)13(20)17-6-4-5-10(17)14(21)22/h3,9-10H,4-7H2,1-2H3,(H2,15,18)(H,16,19)(H,21,22)/b8-3+/t9-,10-/m0/s1 INCHIAUX=SNGJRNFFSSHQPO-JQYSZMLTSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292608 SCANS=10701 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292610 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_196.mzML:scan:3200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292610 SCANS=10702 55.055099 6512.72998 57.07082 20048.449219 63.248901 1275.560059 70.066032 8515.179688 71.069153 1766.01001 72.961327 1544.589966 80.628799 1449.040039 83.086273 8907.80957 98.984573 8620.379883 101.096588 18913.0 116.071037 26756.310547 117.074417 5760.359863 125.000092 4438.709961 129.244553 1379.910034 142.122711 2028.719971 143.010971 9005.919922 144.080902 5604.77002 199.073105 55032.0 243.097763 1889.130005 296.294464 3024.570068 299.161346 14317.839844 377.095032 1692.079956 381.319763 12432.160156 399.430115 12715.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016292612 PEPMASS=459.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H38N4O4/c1-2-3-4-5-6-14-23(30)28-21(13-9-10-15-26)24(31)29-22(25(32)33)16-18-17-27-20-12-8-7-11-19(18)20/h7-8,11-12,17,21-22,27H,2-6,9-10,13-16,26H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t21-,22-/m0/s1 INCHIAUX=WTCRKFTWGZBBMN-VXKWHMMOSA-N PUBMED=AP_196.mzML:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292612 SCANS=10703 71.086418 2152.27002 85.102074 1678.530029 86.097122 2486.120117 89.060287 3034.649902 121.064827 5006.169922 129.102615 4476.450195 130.105896 2120.870117 132.101974 6515.879883 133.086121 4238.259766 137.059769 13993.320312 144.080872 2557.459961 145.083832 2351.300049 154.086456 7086.77002 159.092255 8609.889648 160.075409 22315.25 177.101578 4340.910156 185.471252 2209.340088 209.116318 2658.110107 259.057983 6490.540039 313.142334 2747.639893 315.182129 2084.949951 316.184326 2970.02002 364.899048 2061.959961 371.182007 21537.619141 395.355194 10118.040039 425.187103 1935.400024 441.348419 3001.379883 459.298035 216608.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016292615 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_196.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292615 SCANS=10704 58.1227 1198.420044 61.288719 1250.550049 66.769272 1196.76001 86.097107 5627.569824 92.547577 1878.810059 105.417633 1663.839966 119.049263 4603.049805 123.044296 6195.399902 123.877312 1330.829956 136.075775 22505.160156 147.044006 2531.389893 165.05452 17816.699219 176.037216 1928.560059 182.080734 16211.919922 188.037018 2033.839966 204.031677 2630.51001 229.696426 1504.459961 232.026108 1983.73999 289.120728 2470.090088 317.115997 12736.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016292617 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-asparagine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)16-9(8-11(15)18)13(20)17-7-4-5-10(17)14(21)22/h2,9-10H,1,3-8H2,(H2,15,18)(H,16,19)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=FQSZXVBNLPORTL-UWVGGRQHSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292617 SCANS=10705 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292619 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_196.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292619 SCANS=10706 58.1227 1198.420044 61.288719 1250.550049 66.769272 1196.76001 86.097107 5627.569824 92.547577 1878.810059 105.417633 1663.839966 119.049263 4603.049805 123.044296 6195.399902 123.877312 1330.829956 136.075775 22505.160156 147.044006 2531.389893 165.05452 17816.699219 176.037216 1928.560059 182.080734 16211.919922 188.037018 2033.839966 204.031677 2630.51001 229.696426 1504.459961 232.026108 1983.73999 289.120728 2470.090088 317.115997 12736.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016292621 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h26-28H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=IQEYOWMJZDJURJ-NSOVKSMOSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292621 SCANS=10707 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292623 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-25-20-19-22-27(32)30(36)34-26-21-23-28(34)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,35)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=SSIYHIYITRHYIE-XODFVHPTSA-N PUBMED=AP_196.mzML:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292623 SCANS=10708 57.349121 1640.599976 69.653084 1771.109985 70.582733 1957.290039 72.081528 27209.169922 76.076683 1768.839966 84.081482 2651.040039 84.872688 1690.380005 89.914261 1725.839966 92.554314 3698.199951 95.086212 1789.380005 99.068588 1822.050049 111.293419 1865.650024 112.076134 24555.380859 112.112396 7391.490234 114.091621 2132.669922 119.085838 2343.330078 120.336861 2152.830078 129.138611 2496.97998 131.086746 2203.75 136.954605 2052.429932 140.107147 2084.580078 145.101486 4470.040039 147.117447 3852.409912 157.101898 2717.100098 159.11644 4523.27002 161.132462 3192.870117 171.116714 2517.850098 173.132477 2450.340088 185.132309 3852.330078 187.14798 2943.77002 199.148178 3213.389893 201.164322 1966.829956 213.163864 3300.879883 223.147491 2342.030029 238.81752 2138.110107 239.092606 2131.679932 242.959396 1915.859985 293.225342 2440.030029 319.24176 4491.529785 337.251709 2417.5 394.310059 24935.509766 411.338165 4026.060059 412.320496 20944.539062 429.346985 5531.399902 430.331268 27497.150391 447.356445 3695.179932 448.341827 19896.960938 465.372559 13649.679688 483.395752 7654.810059 487.029114 2436.060059 500.420441 3953.76001 501.407013 9543.75 518.430725 6939.209961 519.41571 48932.929688 536.442078 257889.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016292625 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_196.mzML:scan:3200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292625 SCANS=10709 55.055099 6512.72998 57.07082 20048.449219 63.248901 1275.560059 70.066032 8515.179688 71.069153 1766.01001 72.961327 1544.589966 80.628799 1449.040039 83.086273 8907.80957 98.984573 8620.379883 101.096588 18913.0 116.071037 26756.310547 117.074417 5760.359863 125.000092 4438.709961 129.244553 1379.910034 142.122711 2028.719971 143.010971 9005.919922 144.080902 5604.77002 199.073105 55032.0 243.097763 1889.130005 296.294464 3024.570068 299.161346 14317.839844 377.095032 1692.079956 381.319763 12432.160156 399.430115 12715.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016292627 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=RYIQFUWFIFVRFQ-YCVJPRETSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292627 SCANS=10710 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292629 PEPMASS=596.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tryptophan_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)38-32(35(41)39-34(28(2)3)36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=DCSOUCAEFCKWHL-UYLJJLBQSA-N PUBMED=AP_196.mzML:scan:2869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292629 SCANS=10711 55.012939 2118.919922 68.878937 1766.380005 70.625153 1663.839966 78.306313 1897.540039 79.739197 1779.98999 81.070709 3307.879883 84.491882 1933.48999 91.054718 2717.590088 93.070251 4232.060059 95.086014 6794.600098 100.07618 11863.070312 105.070107 3843.310059 107.085938 7378.870117 109.101196 3048.48999 115.093559 1890.150024 117.070129 5280.109863 118.086327 2098.780029 119.085663 9168.280273 121.101067 2880.23999 123.11676 2170.129883 129.069916 2812.439941 131.085571 8193.129883 133.101425 8341.080078 135.116592 3367.790039 143.085297 3613.889893 144.080902 468504.0 145.101639 11699.700195 147.11676 9501.099609 149.096848 2782.080078 156.081055 3643.129883 157.100906 11519.280273 159.091568 6525.759766 159.116913 9216.950195 161.107407 64587.910156 161.132828 8626.019531 169.101578 4974.529785 171.117065 6165.290039 173.132553 5965.540039 175.148071 3266.389893 181.100555 3931.439941 183.117004 7150.410156 185.13266 6650.339844 187.112335 3271.159912 189.12764 2913.439941 195.118057 3775.860107 197.134277 2756.179932 199.147476 11992.669922 201.163544 3458.030029 209.131805 16431.119141 209.995804 2200.159912 211.148544 6776.810059 213.163742 22252.220703 215.117676 3698.419922 215.179993 2283.139893 223.148315 5211.160156 225.163895 5243.169922 227.143509 6192.180176 227.178543 12884.80957 229.158752 3250.560059 239.178879 3658.26001 241.158829 2450.610107 241.195297 7555.97998 243.149933 20047.509766 243.173782 4230.040039 277.194672 2389.439941 293.226685 3892.0 295.206482 2615.47998 295.240601 4691.990234 319.240784 23175.949219 337.253387 47927.648438 337.288086 2120.080078 349.223663 3454.0 370.217499 2554.149902 389.263367 2727.090088 480.329956 3914.639893 497.352905 284684.21875 515.363586 67563.8125 533.373047 29113.830078 551.382385 15255.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016292632 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_196.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292632 SCANS=10712 58.1227 1198.420044 61.288719 1250.550049 66.769272 1196.76001 86.097107 5627.569824 92.547577 1878.810059 105.417633 1663.839966 119.049263 4603.049805 123.044296 6195.399902 123.877312 1330.829956 136.075775 22505.160156 147.044006 2531.389893 165.05452 17816.699219 176.037216 1928.560059 182.080734 16211.919922 188.037018 2033.839966 204.031677 2630.51001 229.696426 1504.459961 232.026108 1983.73999 289.120728 2470.090088 317.115997 12736.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016292634 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=UGNJXLUXOQKEJL-OGARUXHRSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292634 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292634 SCANS=10713 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292636 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28+,29-/m1/s1 INCHIAUX=UGNJXLUXOQKEJL-ZNKHYAJZSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292636 SCANS=10714 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292638 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-asparagine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)16-9(8-11(15)18)13(20)17-7-4-5-10(17)14(21)22/h3,6,9-10H,2,4-5,7-8H2,1H3,(H2,15,18)(H,16,19)(H,21,22)/b6-3+/t9-,10-/m0/s1 INCHIAUX=YCGUTZJGIZHESF-YEXVBOHQSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292638 SCANS=10715 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292641 PEPMASS=459.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-tryptophan_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C25H38N4O4/c1-2-3-4-5-6-14-23(30)28-22(16-18-17-27-20-12-8-7-11-19(18)20)24(31)29-21(25(32)33)13-9-10-15-26/h7-8,11-12,17,21-22,27H,2-6,9-10,13-16,26H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t21-,22-/m0/s1 INCHIAUX=VOVIIVZVZXMLRW-VXKWHMMOSA-N PUBMED=AP_196.mzML:scan:3230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292641 SCANS=10716 71.086418 2152.27002 85.102074 1678.530029 86.097122 2486.120117 89.060287 3034.649902 121.064827 5006.169922 129.102615 4476.450195 130.105896 2120.870117 132.101974 6515.879883 133.086121 4238.259766 137.059769 13993.320312 144.080872 2557.459961 145.083832 2351.300049 154.086456 7086.77002 159.092255 8609.889648 160.075409 22315.25 177.101578 4340.910156 185.471252 2209.340088 209.116318 2658.110107 259.057983 6490.540039 313.142334 2747.639893 315.182129 2084.949951 316.184326 2970.02002 364.899048 2061.959961 371.182007 21537.619141 395.355194 10118.040039 425.187103 1935.400024 441.348419 3001.379883 459.298035 216608.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016292643 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)34-26-21-23-28(34)30(36)33-25-20-19-22-27(32)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,36)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=NKOVCOLMWNJEQE-XODFVHPTSA-N PUBMED=AP_196.mzML:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292643 SCANS=10717 57.349121 1640.599976 69.653084 1771.109985 70.582733 1957.290039 72.081528 27209.169922 76.076683 1768.839966 84.081482 2651.040039 84.872688 1690.380005 89.914261 1725.839966 92.554314 3698.199951 95.086212 1789.380005 99.068588 1822.050049 111.293419 1865.650024 112.076134 24555.380859 112.112396 7391.490234 114.091621 2132.669922 119.085838 2343.330078 120.336861 2152.830078 129.138611 2496.97998 131.086746 2203.75 136.954605 2052.429932 140.107147 2084.580078 145.101486 4470.040039 147.117447 3852.409912 157.101898 2717.100098 159.11644 4523.27002 161.132462 3192.870117 171.116714 2517.850098 173.132477 2450.340088 185.132309 3852.330078 187.14798 2943.77002 199.148178 3213.389893 201.164322 1966.829956 213.163864 3300.879883 223.147491 2342.030029 238.81752 2138.110107 239.092606 2131.679932 242.959396 1915.859985 293.225342 2440.030029 319.24176 4491.529785 337.251709 2417.5 394.310059 24935.509766 411.338165 4026.060059 412.320496 20944.539062 429.346985 5531.399902 430.331268 27497.150391 447.356445 3695.179932 448.341827 19896.960938 465.372559 13649.679688 483.395752 7654.810059 487.029114 2436.060059 500.420441 3953.76001 501.407013 9543.75 518.430725 6939.209961 519.41571 48932.929688 536.442078 257889.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016292645 PEPMASS=521.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-histidine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)32-25(20-24-21-30-22-31-24)28(35)33-27(23(2)3)29(36)37/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=NJCQVGLWOIQQSE-BDYUSTAISA-N PUBMED=AP_196.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292645 SCANS=10718 72.081718 4174.100098 92.547272 2447.169922 93.070107 1664.199951 95.086166 1635.839966 97.964012 1825.900024 107.085716 2106.159912 107.185043 1677.939941 114.102867 9577.780273 154.122864 2242.919922 157.101303 2440.899902 176.572723 1680.369995 199.14856 3369.429932 209.132339 2428.75 223.195908 1744.469971 337.252258 2467.939941 366.944305 1886.969971 407.340668 2509.899902 408.326691 2539.949951 419.696503 2332.969971 450.349945 6970.540039 503.392029 2223.01001 521.406067 165629.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016292647 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_196.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292647 SCANS=10719 58.1227 1198.420044 61.288719 1250.550049 66.769272 1196.76001 86.097107 5627.569824 92.547577 1878.810059 105.417633 1663.839966 119.049263 4603.049805 123.044296 6195.399902 123.877312 1330.829956 136.075775 22505.160156 147.044006 2531.389893 165.05452 17816.699219 176.037216 1928.560059 182.080734 16211.919922 188.037018 2033.839966 204.031677 2630.51001 229.696426 1504.459961 232.026108 1983.73999 289.120728 2470.090088 317.115997 12736.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016292649 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-asparagine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-12(19)17-7-4-5-10(17)13(20)16-11(18)8-9(15)14(21)22/h3,6,9-10H,2,4-5,7-8,15H2,1H3,(H,21,22)(H,16,18,20)/b6-3+/t9-,10-/m0/s1 INCHIAUX=PSNBEWRKOSIMHU-YEXVBOHQSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292649 SCANS=10720 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292651 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-asparagine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-3-8(2)13(20)17-6-4-5-10(17)12(19)16-9(14(21)22)7-11(15)18/h3,9-10H,4-7H2,1-2H3,(H2,15,18)(H,16,19)(H,21,22)/b8-3+/t9-,10-/m0/s1 INCHIAUX=CKOZXGOPGRVPJH-JQYSZMLTSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292651 SCANS=10721 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292653 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_196.mzML:scan:685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292653 SCANS=10722 65.155006 1282.180054 66.500397 1477.890015 69.64109 1432.170044 71.086128 2244.909912 74.403831 1202.380005 77.949303 1229.859985 81.420097 1476.900024 83.396378 1346.219971 120.011917 1460.339966 120.995781 3014.850098 122.027512 3036.97998 125.923653 1504.439941 151.983826 5745.330078 152.757782 1628.560059 153.998184 1766.540039 156.13826 2298.310059 172.079269 1477.369995 180.732681 1318.109985 186.112991 1676.949951 192.113419 1414.780029 218.084366 20000.720703 241.030945 6264.189941 339.177032 9563.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016292655 PEPMASS=521.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-histidine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)33-27(23(2)3)28(35)32-25(29(36)37)20-24-21-30-22-31-24/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=DLFCLZDYRDLXJS-BDYUSTAISA-N PUBMED=AP_196.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292655 SCANS=10723 72.081718 4174.100098 92.547272 2447.169922 93.070107 1664.199951 95.086166 1635.839966 97.964012 1825.900024 107.085716 2106.159912 107.185043 1677.939941 114.102867 9577.780273 154.122864 2242.919922 157.101303 2440.899902 176.572723 1680.369995 199.14856 3369.429932 209.132339 2428.75 223.195908 1744.469971 337.252258 2467.939941 366.944305 1886.969971 407.340668 2509.899902 408.326691 2539.949951 419.696503 2332.969971 450.349945 6970.540039 503.392029 2223.01001 521.406067 165629.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016292657 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_196.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292657 SCANS=10724 58.1227 1198.420044 61.288719 1250.550049 66.769272 1196.76001 86.097107 5627.569824 92.547577 1878.810059 105.417633 1663.839966 119.049263 4603.049805 123.044296 6195.399902 123.877312 1330.829956 136.075775 22505.160156 147.044006 2531.389893 165.05452 17816.699219 176.037216 1928.560059 182.080734 16211.919922 188.037018 2033.839966 204.031677 2630.51001 229.696426 1504.459961 232.026108 1983.73999 289.120728 2470.090088 317.115997 12736.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016292659 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(4)5)30(35)32-27(31(36)37)24-25(2)3/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=PGONSRIERDGYRM-MFGUWNJPSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292659 SCANS=10725 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292661 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_196.mzML:scan:685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292661 SCANS=10726 65.155006 1282.180054 66.500397 1477.890015 69.64109 1432.170044 71.086128 2244.909912 74.403831 1202.380005 77.949303 1229.859985 81.420097 1476.900024 83.396378 1346.219971 120.011917 1460.339966 120.995781 3014.850098 122.027512 3036.97998 125.923653 1504.439941 151.983826 5745.330078 152.757782 1628.560059 153.998184 1766.540039 156.13826 2298.310059 172.079269 1477.369995 180.732681 1318.109985 186.112991 1676.949951 192.113419 1414.780029 218.084366 20000.720703 241.030945 6264.189941 339.177032 9563.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016292663 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(2)3)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=WFXCPULRTRVFSX-YTMVLYRLSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292663 SCANS=10727 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292666 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-27(22-19-20-25-32)30(36)34-26-21-23-28(34)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,35)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=VKGROMFMLFXGEJ-XODFVHPTSA-N PUBMED=AP_196.mzML:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292666 SCANS=10728 57.349121 1640.599976 69.653084 1771.109985 70.582733 1957.290039 72.081528 27209.169922 76.076683 1768.839966 84.081482 2651.040039 84.872688 1690.380005 89.914261 1725.839966 92.554314 3698.199951 95.086212 1789.380005 99.068588 1822.050049 111.293419 1865.650024 112.076134 24555.380859 112.112396 7391.490234 114.091621 2132.669922 119.085838 2343.330078 120.336861 2152.830078 129.138611 2496.97998 131.086746 2203.75 136.954605 2052.429932 140.107147 2084.580078 145.101486 4470.040039 147.117447 3852.409912 157.101898 2717.100098 159.11644 4523.27002 161.132462 3192.870117 171.116714 2517.850098 173.132477 2450.340088 185.132309 3852.330078 187.14798 2943.77002 199.148178 3213.389893 201.164322 1966.829956 213.163864 3300.879883 223.147491 2342.030029 238.81752 2138.110107 239.092606 2131.679932 242.959396 1915.859985 293.225342 2440.030029 319.24176 4491.529785 337.251709 2417.5 394.310059 24935.509766 411.338165 4026.060059 412.320496 20944.539062 429.346985 5531.399902 430.331268 27497.150391 447.356445 3695.179932 448.341827 19896.960938 465.372559 13649.679688 483.395752 7654.810059 487.029114 2436.060059 500.420441 3953.76001 501.407013 9543.75 518.430725 6939.209961 519.41571 48932.929688 536.442078 257889.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016292668 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-28(25(3)4)30(35)33-29(31(36)37)26(5)7-2/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=ZVNOOXRWYTYAIZ-OGARUXHRSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292668 SCANS=10729 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292670 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h26-28H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=BBJYUSSXAOEDOQ-NSOVKSMOSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292670 SCANS=10730 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292672 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_196.mzML:scan:685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292672 SCANS=10731 65.155006 1282.180054 66.500397 1477.890015 69.64109 1432.170044 71.086128 2244.909912 74.403831 1202.380005 77.949303 1229.859985 81.420097 1476.900024 83.396378 1346.219971 120.011917 1460.339966 120.995781 3014.850098 122.027512 3036.97998 125.923653 1504.439941 151.983826 5745.330078 152.757782 1628.560059 153.998184 1766.540039 156.13826 2298.310059 172.079269 1477.369995 180.732681 1318.109985 186.112991 1676.949951 192.113419 1414.780029 218.084366 20000.720703 241.030945 6264.189941 339.177032 9563.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016292674 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_196.mzML:scan:3200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292674 SCANS=10732 55.055099 6512.72998 57.07082 20048.449219 63.248901 1275.560059 70.066032 8515.179688 71.069153 1766.01001 72.961327 1544.589966 80.628799 1449.040039 83.086273 8907.80957 98.984573 8620.379883 101.096588 18913.0 116.071037 26756.310547 117.074417 5760.359863 125.000092 4438.709961 129.244553 1379.910034 142.122711 2028.719971 143.010971 9005.919922 144.080902 5604.77002 199.073105 55032.0 243.097763 1889.130005 296.294464 3024.570068 299.161346 14317.839844 377.095032 1692.079956 381.319763 12432.160156 399.430115 12715.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016292676 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_196.mzML:scan:3200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292676 SCANS=10733 55.055099 6512.72998 57.07082 20048.449219 63.248901 1275.560059 70.066032 8515.179688 71.069153 1766.01001 72.961327 1544.589966 80.628799 1449.040039 83.086273 8907.80957 98.984573 8620.379883 101.096588 18913.0 116.071037 26756.310547 117.074417 5760.359863 125.000092 4438.709961 129.244553 1379.910034 142.122711 2028.719971 143.010971 9005.919922 144.080902 5604.77002 199.073105 55032.0 243.097763 1889.130005 296.294464 3024.570068 299.161346 14317.839844 377.095032 1692.079956 381.319763 12432.160156 399.430115 12715.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016292678 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_196.mzML:scan:3200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292678 SCANS=10734 55.055099 6512.72998 57.07082 20048.449219 63.248901 1275.560059 70.066032 8515.179688 71.069153 1766.01001 72.961327 1544.589966 80.628799 1449.040039 83.086273 8907.80957 98.984573 8620.379883 101.096588 18913.0 116.071037 26756.310547 117.074417 5760.359863 125.000092 4438.709961 129.244553 1379.910034 142.122711 2028.719971 143.010971 9005.919922 144.080902 5604.77002 199.073105 55032.0 243.097763 1889.130005 296.294464 3024.570068 299.161346 14317.839844 377.095032 1692.079956 381.319763 12432.160156 399.430115 12715.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016292680 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-asparagine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-3-8(2)13(20)17-6-4-5-10(17)12(19)16-11(18)7-9(15)14(21)22/h3,9-10H,4-7,15H2,1-2H3,(H,21,22)(H,16,18,19)/b8-3+/t9-,10-/m0/s1 INCHIAUX=URLQJPQODLKAMS-JQYSZMLTSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292680 SCANS=10735 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292682 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)34-26-21-23-28(34)30(36)33-27(31(37)38)22-19-20-25-32/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,36)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=NQWPEAPTYSVJNH-XODFVHPTSA-N PUBMED=AP_196.mzML:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292682 SCANS=10736 57.349121 1640.599976 69.653084 1771.109985 70.582733 1957.290039 72.081528 27209.169922 76.076683 1768.839966 84.081482 2651.040039 84.872688 1690.380005 89.914261 1725.839966 92.554314 3698.199951 95.086212 1789.380005 99.068588 1822.050049 111.293419 1865.650024 112.076134 24555.380859 112.112396 7391.490234 114.091621 2132.669922 119.085838 2343.330078 120.336861 2152.830078 129.138611 2496.97998 131.086746 2203.75 136.954605 2052.429932 140.107147 2084.580078 145.101486 4470.040039 147.117447 3852.409912 157.101898 2717.100098 159.11644 4523.27002 161.132462 3192.870117 171.116714 2517.850098 173.132477 2450.340088 185.132309 3852.330078 187.14798 2943.77002 199.148178 3213.389893 201.164322 1966.829956 213.163864 3300.879883 223.147491 2342.030029 238.81752 2138.110107 239.092606 2131.679932 242.959396 1915.859985 293.225342 2440.030029 319.24176 4491.529785 337.251709 2417.5 394.310059 24935.509766 411.338165 4026.060059 412.320496 20944.539062 429.346985 5531.399902 430.331268 27497.150391 447.356445 3695.179932 448.341827 19896.960938 465.372559 13649.679688 483.395752 7654.810059 487.029114 2436.060059 500.420441 3953.76001 501.407013 9543.75 518.430725 6939.209961 519.41571 48932.929688 536.442078 257889.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016292684 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_196.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292684 SCANS=10737 58.1227 1198.420044 61.288719 1250.550049 66.769272 1196.76001 86.097107 5627.569824 92.547577 1878.810059 105.417633 1663.839966 119.049263 4603.049805 123.044296 6195.399902 123.877312 1330.829956 136.075775 22505.160156 147.044006 2531.389893 165.05452 17816.699219 176.037216 1928.560059 182.080734 16211.919922 188.037018 2033.839966 204.031677 2630.51001 229.696426 1504.459961 232.026108 1983.73999 289.120728 2470.090088 317.115997 12736.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016292687 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(26(2)3)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=JNARJUKTHUMGLM-YTMVLYRLSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292687 SCANS=10738 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292689 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-asparagine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-2-3-6-11(18)16-12(19)8-9(15)13(20)17-7-4-5-10(17)14(21)22/h2,9-10H,1,3-8,15H2,(H,21,22)(H,16,18,19)/t9-,10-/m0/s1 INCHIAUX=VQVWCGNDCWRKKE-UWVGGRQHSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292689 SCANS=10739 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292691 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_196.mzML:scan:685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292691 SCANS=10740 65.155006 1282.180054 66.500397 1477.890015 69.64109 1432.170044 71.086128 2244.909912 74.403831 1202.380005 77.949303 1229.859985 81.420097 1476.900024 83.396378 1346.219971 120.011917 1460.339966 120.995781 3014.850098 122.027512 3036.97998 125.923653 1504.439941 151.983826 5745.330078 152.757782 1628.560059 153.998184 1766.540039 156.13826 2298.310059 172.079269 1477.369995 180.732681 1318.109985 186.112991 1676.949951 192.113419 1414.780029 218.084366 20000.720703 241.030945 6264.189941 339.177032 9563.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016292693 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=AP_196.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292693 SCANS=10741 54.129051 1872.98999 56.583179 1710.670044 67.055153 4687.120117 67.111382 1728.72998 69.070648 4911.459961 71.086327 24280.880859 79.054939 4749.509766 81.070473 8545.530273 83.086151 3829.300049 86.09713 13545.669922 88.112717 144232.71875 91.054878 9356.650391 93.070473 14503.669922 95.086082 13349.209961 97.101501 5205.970215 105.070267 26574.929688 107.085983 24723.240234 109.10157 9951.860352 117.070152 4988.600098 119.085907 30695.820312 121.101486 17031.140625 123.117073 4286.459961 126.12809 4746.790039 129.069916 4168.25 131.08577 24665.640625 133.10112 25777.039062 135.107208 2217.310059 135.116806 9894.040039 141.070557 2480.830078 142.122177 11188.910156 143.085709 16013.980469 145.101227 42848.390625 145.111725 3327.919922 147.116837 32003.929688 147.801529 2141.77002 149.096497 6621.759766 149.132721 7941.109863 155.085159 3802.659912 156.138412 3920.98999 157.101059 30115.869141 159.116806 44543.550781 161.132584 25885.189453 163.112274 5117.990234 169.101257 8255.009766 170.1539 129399.617188 171.116928 22959.25 173.132751 16603.099609 175.112366 6446.120117 175.148254 8829.599609 177.127014 4102.189941 181.101624 4206.830078 183.117111 8452.980469 184.169571 16002.230469 185.0961 2798.310059 185.132141 24064.970703 187.112503 6391.350098 187.148056 16245.44043 189.127701 5803.72998 189.164047 5771.220215 191.143524 3244.370117 195.117554 3497.860107 196.169815 8759.44043 197.132553 11829.370117 198.18515 7905.580078 199.148132 44088.769531 201.163971 13925.209961 203.14296 3056.719971 208.123856 2545.310059 209.114456 3831.840088 209.132401 27680.269531 210.185349 14264.19043 211.147964 12399.929688 212.201065 6139.109863 213.163681 48638.101562 215.179581 6176.529785 222.186066 8207.969727 223.148163 8947.540039 224.201553 10941.0 225.164169 11876.580078 227.143707 22196.859375 227.178879 40551.449219 229.158691 5217.459961 231.175354 2746.580078 236.200272 12943.44043 237.163467 7519.649902 239.179245 8459.860352 241.157684 6855.200195 241.195038 28331.099609 243.172531 4382.649902 249.162369 2751.679932 250.216568 6670.919922 252.231491 2832.110107 253.194611 2627.350098 255.175156 5745.259766 262.215088 4759.859863 263.178467 2739.100098 264.232269 9687.419922 276.232788 8180.180176 277.195374 5530.080078 278.24649 2961.389893 283.242462 2796.02002 290.246918 4211.459961 293.22644 8424.639648 295.208405 5160.0 295.241302 25161.359375 302.248566 3198.01001 309.259949 3681.800049 314.24765 9887.879883 316.264709 7616.180176 318.277222 2461.830078 319.242218 41126.980469 328.264496 6598.25 330.279205 7454.459961 337.252502 85520.523438 342.278839 2883.530029 355.262787 2249.659912 368.294708 2924.27002 370.31012 4077.699951 382.311737 3733.639893 406.343842 2804.449951 424.357208 601175.0625 442.367889 109041.15625 460.378876 36979.261719 478.391174 19199.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016292695 PEPMASS=596.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)39-34(28(2)3)35(41)38-32(36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,41)(H,39,40)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=BSBYHEXCCOVDIS-UYLJJLBQSA-N PUBMED=AP_196.mzML:scan:2869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292695 SCANS=10742 55.012939 2118.919922 68.878937 1766.380005 70.625153 1663.839966 78.306313 1897.540039 79.739197 1779.98999 81.070709 3307.879883 84.491882 1933.48999 91.054718 2717.590088 93.070251 4232.060059 95.086014 6794.600098 100.07618 11863.070312 105.070107 3843.310059 107.085938 7378.870117 109.101196 3048.48999 115.093559 1890.150024 117.070129 5280.109863 118.086327 2098.780029 119.085663 9168.280273 121.101067 2880.23999 123.11676 2170.129883 129.069916 2812.439941 131.085571 8193.129883 133.101425 8341.080078 135.116592 3367.790039 143.085297 3613.889893 144.080902 468504.0 145.101639 11699.700195 147.11676 9501.099609 149.096848 2782.080078 156.081055 3643.129883 157.100906 11519.280273 159.091568 6525.759766 159.116913 9216.950195 161.107407 64587.910156 161.132828 8626.019531 169.101578 4974.529785 171.117065 6165.290039 173.132553 5965.540039 175.148071 3266.389893 181.100555 3931.439941 183.117004 7150.410156 185.13266 6650.339844 187.112335 3271.159912 189.12764 2913.439941 195.118057 3775.860107 197.134277 2756.179932 199.147476 11992.669922 201.163544 3458.030029 209.131805 16431.119141 209.995804 2200.159912 211.148544 6776.810059 213.163742 22252.220703 215.117676 3698.419922 215.179993 2283.139893 223.148315 5211.160156 225.163895 5243.169922 227.143509 6192.180176 227.178543 12884.80957 229.158752 3250.560059 239.178879 3658.26001 241.158829 2450.610107 241.195297 7555.97998 243.149933 20047.509766 243.173782 4230.040039 277.194672 2389.439941 293.226685 3892.0 295.206482 2615.47998 295.240601 4691.990234 319.240784 23175.949219 337.253387 47927.648438 337.288086 2120.080078 349.223663 3454.0 370.217499 2554.149902 389.263367 2727.090088 480.329956 3914.639893 497.352905 284684.21875 515.363586 67563.8125 533.373047 29113.830078 551.382385 15255.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016292697 PEPMASS=312.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-asparagine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H21N3O5/c1-3-8(2)12(19)16-11(18)7-9(15)13(20)17-6-4-5-10(17)14(21)22/h3,9-10H,4-7,15H2,1-2H3,(H,21,22)(H,16,18,19)/b8-3+/t9-,10-/m0/s1 INCHIAUX=AJIRRICUZIYEOD-JQYSZMLTSA-N PUBMED=AP_196.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292697 SCANS=10743 55.884041 1079.73999 70.030434 1242.97998 76.993599 1216.540039 83.049812 4425.040039 86.097092 3402.919922 92.546043 2363.26001 137.47435 1541.98999 156.087631 1369.98999 168.138977 1845.109985 169.141068 1801.47998 175.561737 1641.640015 185.165146 6259.790039 186.168289 8223.639648 230.232452 2264.01001 312.271423 6621.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016292699 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-alanine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9+/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-DTWKUNHWSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292699 SCANS=10744 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292701 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)19-14(11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=PIPBXOVSEMLUHM-XBFCOCLRSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292701 SCANS=10745 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016292703 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)17-12(15(22)16-9-14(20)21)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,22)(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=IQVOATRBLWTCKC-LBPRGKRZSA-N PUBMED=AP_192.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292703 SCANS=10746 51.180321 1203.280029 56.047729 1287.25 61.011478 2276.820068 92.553551 2907.350098 93.070084 1956.77002 103.054626 4861.129883 105.070381 1853.349976 106.231293 1865.900024 109.828011 1270.290039 116.034401 1967.5 119.073372 4452.580078 120.08107 73611.078125 128.070892 3813.820068 131.085693 3690.47998 142.64299 1407.310059 146.060226 12711.990234 148.112152 25650.339844 159.577591 1334.829956 164.070267 4544.390137 176.074158 8445.349609 192.101944 111129.703125 307.129578 9401.969727 343.041077 1880.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016292705 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-12(2)16(18(23)24)20-17(22)14(19-15(21)9-10-25-3)11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=KIPUYTYTLZMXIG-HOCLYGCPSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292705 SCANS=10747 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016292707 PEPMASS=323.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O6/c1-8(16-14(21)9(2)18)13(20)17-12(15(22)23)7-10-3-5-11(19)6-4-10/h3-6,8,12,19H,7H2,1-2H3,(H,16,21)(H,17,20)(H,22,23)/t8-,12-/m0/s1 INCHIAUX=JWXDPYLEELMVFR-UFBFGSQYSA-N PUBMED=AP_192.mzML:scan:3249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292707 SCANS=10748 56.260208 2029.069946 56.305489 1787.76001 65.039467 6681.25 77.039574 2359.560059 89.039093 44689.0 90.01178 1926.920044 92.050171 10984.900391 93.912827 2309.189941 95.049583 9189.370117 97.369743 2173.219971 105.04528 3399.469971 116.049797 58510.089844 118.065407 34874.808594 121.67395 2174.409912 131.036758 12718.490234 132.044479 9808.080078 134.060196 46842.269531 144.044495 554885.125 149.047028 21558.789062 162.054962 81340.09375 162.068558 4287.02002 188.034256 1902687.25 206.044922 4204.189941 216.065521 534620.4375 229.060654 11081.969727 300.382202 2335.070068 302.223358 2428.939941 323.254486 7779.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016292709 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=GHJAVEOAJPIQCK-ZHQVELSSSA-N PUBMED=AP_192.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292709 SCANS=10749 50.086269 1391.26001 55.055111 3229.22998 67.055054 2192.969971 69.070831 1704.719971 72.045181 18959.830078 79.055061 2298.23999 81.070473 6727.129883 83.049751 4792.799805 83.086197 4240.319824 90.194054 2297.629883 91.054932 3769.590088 92.546822 3692.919922 93.070488 5468.25 95.085953 9962.379883 97.101303 2393.120117 100.07663 2553.560059 102.128143 8585.30957 105.070297 8943.780273 107.085953 15209.030273 109.101357 7722.620117 111.074371 1684.140015 114.091988 3794.889893 119.085991 10879.610352 121.101471 8726.870117 121.861633 1976.390015 128.070541 2074.389893 128.107254 57796.679688 131.085281 5357.680176 133.101166 9956.370117 135.117142 14012.860352 142.122665 8290.80957 145.101395 6929.919922 147.116898 13978.209961 149.132721 12348.620117 154.122955 4714.600098 156.138412 5728.140137 157.101456 2330.52002 158.074463 1819.140015 159.117188 8579.179688 161.132553 13848.299805 168.138397 7716.620117 170.154022 4619.709961 173.132599 6227.790039 175.148621 8922.120117 177.127579 4677.810059 177.163589 1883.569946 180.13797 4922.709961 182.153793 6825.470215 185.133118 5750.080078 187.148544 5248.279785 189.163406 3039.659912 194.153946 4967.390137 196.170334 3773.02002 201.164169 12361.580078 203.142929 2955.379883 203.179443 4388.660156 208.169067 4418.799805 211.148468 2219.929932 213.164459 2305.219971 215.179489 18810.210938 220.169357 2887.209961 222.185059 10761.519531 229.158585 5178.509766 229.195084 6514.410156 231.176483 2457.850098 236.201294 5841.629883 243.210724 5204.490234 248.201401 4107.939941 250.216202 5062.169922 257.188263 2096.27002 262.216797 2653.330078 265.251984 8582.860352 274.215332 9173.450195 276.233215 7540.509766 278.247772 2360.719971 297.256775 7415.120117 302.246948 2337.350098 321.257996 8000.040039 325.979858 2008.98999 339.267853 17142.570312 384.32608 447791.84375 430.331512 83629.140625 448.342102 51645.488281 493.313995 3723.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016292711 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=GHJAVEOAJPIQCK-ZHQVELSSSA-N PUBMED=AP_192.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292711 SCANS=10750 56.09494 1485.910034 56.097752 1769.550049 56.687321 1663.959961 58.760689 1642.390015 59.03038 1406.430054 64.470917 1910.150024 72.045242 17704.539062 79.054916 1852.430054 81.070358 3731.389893 87.785698 1804.640015 88.394737 1695.640015 91.054741 3372.919922 93.070351 8189.47998 95.086128 7167.47998 101.166786 1682.459961 101.500992 1873.02002 105.070389 9208.040039 107.085854 11598.25 109.101639 5670.930176 114.09169 3637.199951 118.902634 1736.5 119.085953 12497.330078 121.101471 11641.919922 128.107208 53714.488281 131.085724 4492.680176 133.101288 14486.120117 135.080063 1884.680054 135.116898 13221.019531 142.122482 10401.169922 145.101456 7942.600098 147.117065 13881.860352 149.132462 8777.530273 154.122452 7028.669922 156.138214 4312.470215 159.116806 9057.679688 161.132019 15211.769531 163.148483 4757.490234 168.138626 6678.810059 170.154007 7268.180176 173.132828 7001.919922 175.148376 4566.910156 177.127853 6010.689941 180.137939 3274.689941 182.153885 7449.439941 184.17038 2171.620117 187.148727 5088.220215 189.1633 4080.350098 194.153931 3579.399902 196.169418 5488.779785 201.163925 8389.200195 203.143646 2822.389893 203.178757 2912.97998 208.169495 5142.0 209.608521 2080.310059 211.148499 4093.280029 213.165253 2028.099976 215.179214 19073.289062 217.159332 2349.25 217.196228 2415.100098 219.963867 2178.669922 222.18602 9517.240234 227.179779 3597.919922 229.159653 4301.209961 229.194992 7085.600098 231.172897 3322.169922 234.184937 3101.02002 236.201416 7020.049805 243.211746 5542.890137 248.201385 5706.990234 250.216476 5285.839844 251.200912 3055.699951 257.187714 2339.73999 262.216736 3794.899902 274.2164 6199.970215 276.232147 8362.669922 288.231659 5242.009766 290.247223 4510.509766 297.256683 4278.310059 302.249451 2736.649902 321.258881 6870.27002 339.269196 15327.219727 384.325989 390656.28125 402.336731 147743.265625 448.343353 5958.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016292713 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-12(2)10-16(21)20-15(11-14-8-6-5-7-9-14)17(22)19-13(3)18(23)24/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=MXDGNXOPJFUMKG-MHEXWIEDSA-N PUBMED=AP_192.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292713 SCANS=10751 54.176861 1161.439941 68.384933 1303.560059 68.728287 1265.689941 72.045174 2166.360107 76.484573 1726.839966 80.935837 1329.829956 83.29023 1570.300049 92.553749 2486.090088 98.047409 1737.280029 98.231216 1681.890015 106.065498 4696.419922 118.065163 1789.76001 119.04673 1403.060059 129.07016 1940.859985 130.065353 2296.419922 142.065216 12551.160156 143.073166 9850.959961 144.08078 36294.039062 156.080734 32824.019531 158.096283 2393.080078 160.096756 1992.359985 161.107849 2101.120117 166.17598 1630.23999 173.10817 1682.339966 184.07576 5882.129883 185.070862 1698.969971 186.077042 1820.130005 186.091415 8576.469727 187.123077 2554.070068 216.101822 100776.96875 218.117767 15381.589844 232.116714 7271.080078 261.15976 181976.0625 289.154633 55417.21875 289.181396 999.73999 300.048645 1564.069946 335.196228 138694.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016292715 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=QKAGPXVRQGVOQZ-GJZGRUSLSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292715 SCANS=10752 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016292717 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-10(2)14(19)18-13(9-12-7-5-4-6-8-12)15(20)17-11(3)16(21)22/h4-8,11,13H,1,9H2,2-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LHMQWJFBTRAWKS-AAEUAGOBSA-N PUBMED=AP_192.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292717 SCANS=10753 59.05378 1313.050049 68.451622 1377.430054 71.881737 1338.050049 77.57811 1457.469971 90.977203 2599.219971 117.057564 2400.919922 118.065277 3146.320068 130.065308 17894.369141 132.080856 56224.371094 139.108109 1447.23999 142.065033 8883.139648 143.063293 1384.530029 143.073074 8162.950195 144.080811 10524.349609 145.792648 1487.219971 146.060425 3975.169922 147.993805 1521.0 157.075958 4547.439941 158.083832 14987.110352 159.09169 68035.976562 160.075485 5890.040039 160.112396 2573.399902 167.060608 3888.149902 169.076111 1915.5 170.060165 13907.790039 174.091278 9607.900391 185.070908 114272.390625 185.703125 1724.880005 187.123703 2362.899902 188.071045 3560.969971 202.073242 1573.329956 203.081467 27570.640625 216.101883 27750.150391 231.112701 202391.234375 259.107483 16327.349609 305.14978 2137.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016292719 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9-,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-BBBLOLIVSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292719 SCANS=10754 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016292722 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292722 SCANS=10755 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292724 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292724 SCANS=10756 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292726 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292726 SCANS=10757 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292728 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292728 SCANS=10758 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292730 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292730 SCANS=10759 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292732 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292732 SCANS=10760 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292734 PEPMASS=376.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-11-4-3-6-15(20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XJYDFCLXEMNEFJ-HOTGVXAUSA-N PUBMED=AP_192.mzML:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292734 SCANS=10761 50.88163 1129.650024 67.127151 1298.839966 72.081497 1832.900024 81.101837 1343.599976 105.090179 1610.920044 105.384438 1581.22998 105.414902 1544.349976 130.065338 11381.900391 132.080795 27339.039062 142.065186 2522.909912 144.081589 3141.25 158.083466 7818.350098 159.091782 31732.910156 160.075745 3581.590088 160.112686 2163.790039 170.059845 4783.97998 174.187851 1529.459961 185.054276 2347.429932 185.070969 47358.910156 187.581985 1744.219971 203.080917 13145.400391 224.446472 2023.280029 231.112671 128397.710938 259.107483 18726.279297 287.137268 1649.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016292736 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)14-9(2)12(18)15-10(13(19)20)6-7-21-3/h9-10H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=GIAATUUHYVFJIP-UWVGGRQHSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292736 SCANS=10762 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016292738 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)31-23-20-21-25(31)28(33)30-27(29(34)35)24(3)5-2/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,33)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=AGFXZLIKMWXESV-ZHQVELSSSA-N PUBMED=AP_192.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292738 SCANS=10763 50.086269 1391.26001 55.055111 3229.22998 67.055054 2192.969971 69.070831 1704.719971 72.045181 18959.830078 79.055061 2298.23999 81.070473 6727.129883 83.049751 4792.799805 83.086197 4240.319824 90.194054 2297.629883 91.054932 3769.590088 92.546822 3692.919922 93.070488 5468.25 95.085953 9962.379883 97.101303 2393.120117 100.07663 2553.560059 102.128143 8585.30957 105.070297 8943.780273 107.085953 15209.030273 109.101357 7722.620117 111.074371 1684.140015 114.091988 3794.889893 119.085991 10879.610352 121.101471 8726.870117 121.861633 1976.390015 128.070541 2074.389893 128.107254 57796.679688 131.085281 5357.680176 133.101166 9956.370117 135.117142 14012.860352 142.122665 8290.80957 145.101395 6929.919922 147.116898 13978.209961 149.132721 12348.620117 154.122955 4714.600098 156.138412 5728.140137 157.101456 2330.52002 158.074463 1819.140015 159.117188 8579.179688 161.132553 13848.299805 168.138397 7716.620117 170.154022 4619.709961 173.132599 6227.790039 175.148621 8922.120117 177.127579 4677.810059 177.163589 1883.569946 180.13797 4922.709961 182.153793 6825.470215 185.133118 5750.080078 187.148544 5248.279785 189.163406 3039.659912 194.153946 4967.390137 196.170334 3773.02002 201.164169 12361.580078 203.142929 2955.379883 203.179443 4388.660156 208.169067 4418.799805 211.148468 2219.929932 213.164459 2305.219971 215.179489 18810.210938 220.169357 2887.209961 222.185059 10761.519531 229.158585 5178.509766 229.195084 6514.410156 231.176483 2457.850098 236.201294 5841.629883 243.210724 5204.490234 248.201401 4107.939941 250.216202 5062.169922 257.188263 2096.27002 262.216797 2653.330078 265.251984 8582.860352 274.215332 9173.450195 276.233215 7540.509766 278.247772 2360.719971 297.256775 7415.120117 302.246948 2337.350098 321.257996 8000.040039 325.979858 2008.98999 339.267853 17142.570312 384.32608 447791.84375 430.331512 83629.140625 448.342102 51645.488281 493.313995 3723.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016292740 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)31-23-20-21-25(31)28(33)30-27(29(34)35)24(3)5-2/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,33)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=AGFXZLIKMWXESV-ZHQVELSSSA-N PUBMED=AP_192.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292740 SCANS=10764 56.09494 1485.910034 56.097752 1769.550049 56.687321 1663.959961 58.760689 1642.390015 59.03038 1406.430054 64.470917 1910.150024 72.045242 17704.539062 79.054916 1852.430054 81.070358 3731.389893 87.785698 1804.640015 88.394737 1695.640015 91.054741 3372.919922 93.070351 8189.47998 95.086128 7167.47998 101.166786 1682.459961 101.500992 1873.02002 105.070389 9208.040039 107.085854 11598.25 109.101639 5670.930176 114.09169 3637.199951 118.902634 1736.5 119.085953 12497.330078 121.101471 11641.919922 128.107208 53714.488281 131.085724 4492.680176 133.101288 14486.120117 135.080063 1884.680054 135.116898 13221.019531 142.122482 10401.169922 145.101456 7942.600098 147.117065 13881.860352 149.132462 8777.530273 154.122452 7028.669922 156.138214 4312.470215 159.116806 9057.679688 161.132019 15211.769531 163.148483 4757.490234 168.138626 6678.810059 170.154007 7268.180176 173.132828 7001.919922 175.148376 4566.910156 177.127853 6010.689941 180.137939 3274.689941 182.153885 7449.439941 184.17038 2171.620117 187.148727 5088.220215 189.1633 4080.350098 194.153931 3579.399902 196.169418 5488.779785 201.163925 8389.200195 203.143646 2822.389893 203.178757 2912.97998 208.169495 5142.0 209.608521 2080.310059 211.148499 4093.280029 213.165253 2028.099976 215.179214 19073.289062 217.159332 2349.25 217.196228 2415.100098 219.963867 2178.669922 222.18602 9517.240234 227.179779 3597.919922 229.159653 4301.209961 229.194992 7085.600098 231.172897 3322.169922 234.184937 3101.02002 236.201416 7020.049805 243.211746 5542.890137 248.201385 5706.990234 250.216476 5285.839844 251.200912 3055.699951 257.187714 2339.73999 262.216736 3794.899902 274.2164 6199.970215 276.232147 8362.669922 288.231659 5242.009766 290.247223 4510.509766 297.256683 4278.310059 302.249451 2736.649902 321.258881 6870.27002 339.269196 15327.219727 384.325989 390656.28125 402.336731 147743.265625 448.343353 5958.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016292742 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292742 SCANS=10765 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016292744 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292744 SCANS=10766 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016292746 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-OCIBVNFRSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292746 SCANS=10767 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016292749 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292749 SCANS=10768 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292751 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292751 SCANS=10769 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292753 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292753 SCANS=10770 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292755 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292755 SCANS=10771 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292756 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)12-6-10(16)13-8(11(17)18)3-4-19-2/h7-8,14H,3-6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=AJROQXHYVRMNGO-MQWKRIRWSA-N PUBMED=AP_192.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292756 SCANS=10772 53.372139 1027.670044 58.99588 1403.800049 74.006607 15247.070312 76.022179 4515.77002 102.001289 11817.80957 102.037483 3266.379883 114.055061 1523.060059 115.545731 1470.02002 117.995796 1438.130005 118.854607 1278.329956 130.031616 1234.369995 130.065308 10094.0 132.044464 8699.820312 139.610321 1254.390015 146.027069 44745.25 146.059464 1963.030029 147.057907 6342.890137 148.042526 12145.900391 156.080704 3862.629883 157.075592 3455.23999 158.06012 14070.459961 159.091858 1368.189941 160.133011 2895.469971 174.022141 6234.02002 174.091339 8533.25 175.053757 1707.920044 175.086456 15579.639648 201.065948 5870.629883 202.0858 9388.620117 220.063721 83266.273438 247.107727 3195.02002 248.128479 10724.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016292759 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292759 SCANS=10773 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292761 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292761 SCANS=10774 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292763 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292763 SCANS=10775 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292765 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292765 SCANS=10776 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292767 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)19-14(10-13-6-4-3-5-7-13)16(22)18-12(2)17(23)24/h3-7,12,14H,8-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=KWJQOJJXOBFWKR-JSGCOSHPSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292767 SCANS=10777 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016292769 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_glycine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-8(2)6-9(12(18)13-7-11(16)17)14-10(15)4-5-19-3/h8-9H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1 INCHIAUX=GMODACSAHCGYQN-VIFPVBQESA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292769 SCANS=10778 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292771 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-15(11-21)17(23)20-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=AHYLDXZTIVOTRX-ZRNAQANOSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292771 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292771 SCANS=10779 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016292773 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ZXBDGIHUKOUKSQ-LYDQXETESA-N PUBMED=AP_192.mzML:scan:3783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292773 SCANS=10780 51.992828 1874.410034 55.055191 2547.139893 55.847301 1910.5 67.776123 1948.829956 69.070549 4705.330078 72.045212 34892.628906 73.5261 1948.0 81.070412 4570.470215 83.086197 5370.169922 95.086067 6765.910156 97.101593 2544.679932 100.076012 2415.080078 101.168877 2155.800049 109.101532 5391.910156 114.091522 12058.370117 128.107071 9461.240234 142.123291 7501.810059 154.122559 2293.370117 156.13855 7171.359863 168.193604 1946.410034 170.153748 5380.859863 184.1698 4554.660156 193.048279 2113.209961 198.186554 3565.76001 212.200958 2653.850098 308.294678 230045.1875 415.12915 2596.129883 579.496338 2216.0 END IONS BEGIN IONS TITLE=CCMSLIB00016292775 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292775 SCANS=10781 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292777 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292777 SCANS=10782 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292779 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tryptophan (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)23-18(12(3)24)19(26)22-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=QOGACKVWBMRACP-PUECVXPYSA-N PUBMED=AP_192.mzML:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292779 SCANS=10783 54.459888 1371.699951 83.281738 1511.359985 85.744431 1592.290039 86.09716 7362.970215 102.055359 2101.929932 114.946358 1448.790039 130.065033 11985.459961 132.080917 29975.279297 142.065475 4281.52002 144.080505 4798.399902 158.083572 9745.049805 158.117493 8218.219727 159.091675 44598.191406 160.075989 3478.699951 162.835297 1538.869995 170.060776 3541.22998 185.070953 54856.179688 187.123123 1771.650024 187.728928 1758.349976 188.070312 3716.030029 203.081589 14333.5 226.726471 2119.72998 231.112686 140445.046875 259.108002 18657.300781 386.719391 1879.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016292781 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-threonine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)13-6-10(17)14-11(8(3)15)12(18)19/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,11+/m1/s1 INCHIAUX=PPQPNSAYBPYHCR-VOXUXLNDSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292781 SCANS=10784 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292783 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292783 SCANS=10785 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292785 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292785 SCANS=10786 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292788 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)20-15(11-21)17(23)19-14(18(24)25)10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,15+/m0/s1 INCHIAUX=REGDXGIZVIMLPY-JQXSQYPDSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292788 SCANS=10787 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016292790 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-M PUBMED=AP_192.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292790 SCANS=10788 54.360062 1058.27002 56.050159 5090.649902 66.486816 1479.060059 76.022141 4137.560059 84.045059 56864.210938 84.08149 1684.800049 100.039757 1749.680054 102.055458 4125.040039 112.076218 2768.449951 114.037209 2028.880005 122.027161 10527.959961 128.034485 4404.310059 128.07077 86955.078125 130.049911 12257.110352 132.011795 2666.820068 133.031204 2046.530029 142.032349 12609.990234 148.042633 14098.639648 148.059982 3685.800049 150.059311 1332.410034 156.065384 34425.460938 170.026047 2529.120117 174.07605 67733.257812 181.073074 2068.469971 182.060089 1579.52002 187.052826 2017.170044 188.037949 9624.540039 195.020981 1859.619995 202.070496 7371.870117 213.03244 12965.660156 215.048721 3360.280029 231.044296 1857.540039 233.058594 5400.0 237.063477 3985.52002 241.027802 3843.679932 241.064362 3128.360107 259.037384 2296.840088 259.074158 3524.449951 282.121063 31470.429688 287.069366 2979.850098 305.080444 5556.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016292792 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-M PUBMED=AP_192.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292792 SCANS=10789 74.006653 8072.120117 76.022179 3070.610107 80.509972 1484.969971 92.548492 1657.640015 95.33741 1329.800049 102.001213 8787.360352 102.037437 2844.27002 114.055168 1809.780029 120.082787 1359.900024 136.834946 1432.849976 142.04953 1457.560059 146.026993 24157.050781 148.042618 6664.5 158.633698 1393.640015 174.021713 3380.830078 177.033203 3065.02002 220.063522 39585.980469 220.084427 2299.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016292794 PEPMASS=444.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-serine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-20(28)24-18(15-26)21(29)25-17(22(30)31)13-14-19(23)27/h16-18,26H,3-15H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)(H,30,31)/t17-,18+/m0/s1 INCHIAUX=CTXDAXGKAJCAPA-ZWKOTPCHSA-N PUBMED=AP_192.mzML:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292794 SCANS=10790 55.43359 1542.76001 57.07077 4479.950195 60.270111 1555.869995 63.272171 1378.98999 70.065689 2152.77002 81.070663 1631.140015 83.086197 2345.310059 89.060303 2009.869995 91.769707 1619.72998 92.546654 2942.570068 92.7033 1682.609985 101.096542 5596.009766 116.071091 6875.27002 118.656067 1613.719971 121.065117 3902.77002 123.117149 1971.790039 147.079681 1751.079956 165.090637 1838.26001 199.073166 16132.650391 214.589539 2701.899902 279.649292 1626.859985 285.157562 1686.27002 296.487793 1981.540039 297.550873 1831.329956 299.160919 8053.680176 315.181274 6400.470215 381.319397 6047.259766 397.272522 1984.599976 398.274902 64036.320312 398.326538 3583.870117 399.247253 2066.969971 432.654724 1703.180054 444.28125 62006.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016292796 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292796 SCANS=10791 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292798 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292798 SCANS=10792 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292800 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292800 SCANS=10793 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292802 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292802 SCANS=10794 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292804 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)15-10(7(2)3)12(18)14-9(6-16)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=YUXQYOWCVRUWNP-VCQGXKKCSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292804 SCANS=10795 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016292806 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292806 SCANS=10796 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292808 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292808 SCANS=10797 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292810 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(13(19)20)14-12(18)10(8(5)16)15-11(17)7(3)4/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=FQQSQGRYTDXWDI-UTLUCORTSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292810 SCANS=10798 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016292812 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-9(2)13(15(22)23)19-14(21)11(6-10-7-16-8-17-10)18-12(20)4-5-24-3/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=LPKORYFEJDSOFC-AAEUAGOBSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292812 SCANS=10799 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016292814 PEPMASS=444.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-alanine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-18(26)21(29)24-16(2)20(28)25-19(27)15-14-17(23)22(30)31/h16-18,26H,3-15,23H2,1-2H3,(H,24,29)(H,30,31)(H,25,27,28)/t16-,17-,18?/m0/s1 INCHIAUX=PTTVAXSUEKPZHZ-UBFHEZILSA-N PUBMED=AP_192.mzML:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292814 SCANS=10800 55.43359 1542.76001 57.07077 4479.950195 60.270111 1555.869995 63.272171 1378.98999 70.065689 2152.77002 81.070663 1631.140015 83.086197 2345.310059 89.060303 2009.869995 91.769707 1619.72998 92.546654 2942.570068 92.7033 1682.609985 101.096542 5596.009766 116.071091 6875.27002 118.656067 1613.719971 121.065117 3902.77002 123.117149 1971.790039 147.079681 1751.079956 165.090637 1838.26001 199.073166 16132.650391 214.589539 2701.899902 279.649292 1626.859985 285.157562 1686.27002 296.487793 1981.540039 297.550873 1831.329956 299.160919 8053.680176 315.181274 6400.470215 381.319397 6047.259766 397.272522 1984.599976 398.274902 64036.320312 398.326538 3583.870117 399.247253 2066.969971 432.654724 1703.180054 444.28125 62006.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016292816 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-alanine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-SXNZSPLWSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292816 SCANS=10801 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292818 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10+/m1/s1 INCHIAUX=NWDFIPOJZGNTPY-PIOFTHJTSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292818 SCANS=10802 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016292820 PEPMASS=361.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-tyrosine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H24N2O5/c1-3-12(2)18(24)21-10-4-5-16(21)17(23)20-15(19(25)26)11-13-6-8-14(22)9-7-13/h3,6-9,15-16,22H,4-5,10-11H2,1-2H3,(H,20,23)(H,25,26)/b12-3+/t15-,16-/m0/s1 INCHIAUX=JJNYKDQLSNOBOO-DILWLHEESA-N PUBMED=AP_192.mzML:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292820 SCANS=10803 57.351791 1237.609985 59.83173 1075.73999 79.61364 1545.849976 99.146591 1786.140015 100.109253 1452.930054 105.033943 32065.509766 106.037247 15189.620117 144.044815 3303.199951 163.075378 43575.28125 164.078751 42178.019531 188.03389 11084.830078 216.065643 4016.429932 342.347137 1511.47998 361.233215 5242.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292823 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)20-15(17(23)19-12(3)18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=DMCLXTNIFWWGSO-LBBQAWJBSA-N PUBMED=AP_192.mzML:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292823 SCANS=10804 50.342319 1296.859985 50.392879 1129.130005 59.886452 1476.319946 61.91116 1349.439941 76.641273 1339.449951 77.017303 1588.650024 82.960258 1385.280029 86.097183 19109.480469 90.977814 1645.73999 93.070107 2880.580078 99.037239 1583.400024 101.081444 1688.75 103.054543 6189.689941 105.070381 3477.02002 115.345284 1567.849976 119.073624 7201.970215 120.081093 96157.328125 131.085541 3594.659912 132.101715 2156.959961 146.059998 9278.179688 148.112061 32099.990234 157.512436 1483.310059 158.117508 2815.060059 164.070862 7099.609863 190.816574 1366.439941 192.101944 148641.9375 220.098297 4079.110107 259.506531 1586.319946 260.361389 1707.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016292825 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_glycine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)14-11(8(3)15)12(19)13-6-10(17)18/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7?,8-,11+/m1/s1 INCHIAUX=SKYFYOGXMIAZDA-VOXUXLNDSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292825 SCANS=10805 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292827 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292827 SCANS=10806 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292829 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292829 SCANS=10807 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292831 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m0/s1 INCHIAUX=QKAGPXVRQGVOQZ-LSDHHAIUSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292831 SCANS=10808 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016292833 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292833 SCANS=10809 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292835 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292835 SCANS=10810 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292837 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10+/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-GNKRQNHBSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292837 SCANS=10811 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016292839 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292839 SCANS=10812 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292841 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292841 SCANS=10813 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292843 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292843 SCANS=10814 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016292846 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292846 SCANS=10815 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016292848 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_192.mzML:scan:3288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292848 SCANS=10816 50.563351 1092.26001 59.596958 1406.27002 64.86042 1204.410034 73.533081 1336.079956 75.754997 1322.060059 76.003036 1247.869995 83.049583 4053.540039 89.039253 4040.290039 92.04985 1761.369995 92.554222 2687.72998 116.049629 5193.700195 118.06601 3228.300049 129.046829 1439.569946 132.043045 1506.280029 134.060303 5001.109863 144.044525 50832.03125 149.047211 2203.629883 162.054916 8433.80957 178.146927 1716.430054 181.064957 1520.589966 188.034241 221073.796875 216.065552 68792.296875 216.086426 3383.959961 239.701828 1506.599976 333.238831 1949.859985 347.155609 1515.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292850 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=AKSYTQQVYSASAL-AWEZNQCLSA-N PUBMED=AP_192.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292850 SCANS=10817 50.07832 1352.5 53.070259 1254.869995 55.805031 1389.859985 60.035179 1882.25 72.081512 7409.25 75.676872 1295.72998 89.034477 1298.459961 92.642227 1595.219971 93.07019 1575.920044 94.078644 1294.040039 103.054741 7449.839844 105.070503 2594.820068 113.302147 1352.790039 114.448174 1416.119995 118.087143 2115.27002 119.073112 6824.600098 120.081093 111874.0625 131.0858 6080.77002 134.606552 1412.300049 146.060013 13941.980469 148.112137 41334.039062 164.070267 4014.0 192.101913 170649.515625 220.096695 7831.040039 245.129242 2244.939941 300.008301 1582.650024 303.704651 1616.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016292852 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_192.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292852 SCANS=10818 58.194592 1211.209961 70.065948 49684.300781 79.06086 1191.709961 79.457077 1079.160034 79.926559 1318.949951 86.060593 1686.209961 90.055473 2334.719971 91.771652 1231.560059 96.044647 2690.969971 98.081482 1164.160034 98.097023 8652.099609 113.063744 2482.23999 113.071342 40751.828125 114.047523 1832.119995 114.055382 29638.650391 115.086746 1286.27002 139.050415 10136.379883 141.065826 5726.22998 141.102112 2267.389893 142.086349 148123.515625 160.07547 11721.820312 172.075134 4027.01001 176.071243 1959.72998 185.0923 7774.549805 187.107361 4999.890137 189.102585 7365.660156 189.624878 1315.77002 213.086853 1772.0 231.09584 12218.19043 231.117279 2189.310059 248.139694 3412.389893 260.675385 1721.589966 END IONS BEGIN IONS TITLE=CCMSLIB00016292854 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-NHCYSSNCSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292854 SCANS=10819 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016292856 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-11(6-10-7-16-9-17-10)14(22)19-12(8-20)15(23)24/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=YIAKSQRXCCBYDX-RYUDHWBXSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292856 SCANS=10820 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016292858 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(18)13-7-10(16)17)14-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m0/s1 INCHIAUX=QYBYCVBFIIIRSJ-KWQFWETISA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292858 SCANS=10821 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292860 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(11(3)20)17(23)24/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=WXADXNWBPVFSSD-XBFCOCLRSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292860 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292860 SCANS=10822 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016292862 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-M PUBMED=AP_192.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292862 SCANS=10823 54.360062 1058.27002 56.050159 5090.649902 66.486816 1479.060059 76.022141 4137.560059 84.045059 56864.210938 84.08149 1684.800049 100.039757 1749.680054 102.055458 4125.040039 112.076218 2768.449951 114.037209 2028.880005 122.027161 10527.959961 128.034485 4404.310059 128.07077 86955.078125 130.049911 12257.110352 132.011795 2666.820068 133.031204 2046.530029 142.032349 12609.990234 148.042633 14098.639648 148.059982 3685.800049 150.059311 1332.410034 156.065384 34425.460938 170.026047 2529.120117 174.07605 67733.257812 181.073074 2068.469971 182.060089 1579.52002 187.052826 2017.170044 188.037949 9624.540039 195.020981 1859.619995 202.070496 7371.870117 213.03244 12965.660156 215.048721 3360.280029 231.044296 1857.540039 233.058594 5400.0 237.063477 3985.52002 241.027802 3843.679932 241.064362 3128.360107 259.037384 2296.840088 259.074158 3524.449951 282.121063 31470.429688 287.069366 2979.850098 305.080444 5556.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016292864 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-M PUBMED=AP_192.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292864 SCANS=10824 74.006653 8072.120117 76.022179 3070.610107 80.509972 1484.969971 92.548492 1657.640015 95.33741 1329.800049 102.001213 8787.360352 102.037437 2844.27002 114.055168 1809.780029 120.082787 1359.900024 136.834946 1432.849976 142.04953 1457.560059 146.026993 24157.050781 148.042618 6664.5 158.633698 1393.640015 174.021713 3380.830078 177.033203 3065.02002 220.063522 39585.980469 220.084427 2299.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016292866 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292866 SCANS=10825 51.180321 1203.280029 56.047729 1287.25 61.011478 2276.820068 92.553551 2907.350098 93.070084 1956.77002 103.054626 4861.129883 105.070381 1853.349976 106.231293 1865.900024 109.828011 1270.290039 116.034401 1967.5 119.073372 4452.580078 120.08107 73611.078125 128.070892 3813.820068 131.085693 3690.47998 142.64299 1407.310059 146.060226 12711.990234 148.112152 25650.339844 159.577591 1334.829956 164.070267 4544.390137 176.074158 8445.349609 192.101944 111129.703125 307.129578 9401.969727 343.041077 1880.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016292868 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292868 SCANS=10826 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292870 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292870 SCANS=10827 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292872 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=WAXISLGWPLOEIS-ONGXEEELSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292872 SCANS=10828 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016292874 PEPMASS=361.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-tyrosine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H24N2O5/c1-4-5-17(23)20-15(10-12(2)3)18(24)21-16(19(25)26)11-13-6-8-14(22)9-7-13/h6-9,12,15-16,22H,10-11H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=BHLFMSFXVSSXCB-HOTGVXAUSA-N PUBMED=AP_192.mzML:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292874 SCANS=10829 57.351791 1237.609985 59.83173 1075.73999 79.61364 1545.849976 99.146591 1786.140015 100.109253 1452.930054 105.033943 32065.509766 106.037247 15189.620117 144.044815 3303.199951 163.075378 43575.28125 164.078751 42178.019531 188.03389 11084.830078 216.065643 4016.429932 342.347137 1511.47998 361.233215 5242.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292877 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-isoleucine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CCOC)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(17)18)14-10(16)7-13-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,11-/m0/s1 INCHIAUX=GLKYQJUORHEXBQ-KWQFWETISA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292877 SCANS=10830 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292879 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_192.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292879 SCANS=10831 58.194592 1211.209961 70.065948 49684.300781 79.06086 1191.709961 79.457077 1079.160034 79.926559 1318.949951 86.060593 1686.209961 90.055473 2334.719971 91.771652 1231.560059 96.044647 2690.969971 98.081482 1164.160034 98.097023 8652.099609 113.063744 2482.23999 113.071342 40751.828125 114.047523 1832.119995 114.055382 29638.650391 115.086746 1286.27002 139.050415 10136.379883 141.065826 5726.22998 141.102112 2267.389893 142.086349 148123.515625 160.07547 11721.820312 172.075134 4027.01001 176.071243 1959.72998 185.0923 7774.549805 187.107361 4999.890137 189.102585 7365.660156 189.624878 1315.77002 213.086853 1772.0 231.09584 12218.19043 231.117279 2189.310059 248.139694 3412.389893 260.675385 1721.589966 END IONS BEGIN IONS TITLE=CCMSLIB00016292881 PEPMASS=291.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(20)17-12(15(21)16-9-13(18)19)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,21)(H,17,20)(H,18,19)/t12-/m0/s1 INCHIAUX=DJTHSTREGJEHKK-LBPRGKRZSA-N PUBMED=AP_192.mzML:scan:1964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292881 SCANS=10832 56.050411 1856.380005 61.011551 11686.040039 62.152699 1238.77002 74.612991 1200.890015 88.112511 7087.990234 92.55407 2988.98999 93.80056 1484.219971 115.054283 2781.090088 116.070892 1913.640015 117.057701 3642.300049 118.065468 1738.280029 127.050613 1921.180054 128.070694 24007.650391 130.065292 27599.060547 131.073257 2293.149902 132.080887 62504.550781 142.06546 10671.990234 143.072952 3076.030029 144.080994 5162.629883 145.052139 2694.060059 146.081284 5586.109863 157.076111 5560.029785 158.083908 13879.599609 159.091705 73207.15625 160.075607 61986.078125 160.089066 2474.129883 160.112137 2339.72998 161.060593 2384.120117 167.060532 5124.890137 170.059982 19410.039062 170.096039 1487.25 171.7556 1486.75 176.073959 38708.519531 179.995132 1605.920044 185.070908 119156.453125 185.868011 1496.280029 187.123566 1977.930054 197.128448 5645.75 202.068741 2415.72998 202.086472 45158.339844 203.081573 22603.230469 213.067627 2369.669922 217.097092 4558.060059 231.112717 206629.0625 241.116058 1497.630005 243.170074 14568.419922 245.092148 15374.030273 259.10791 5746.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016292885 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(20)17-12(15(21)16-9-13(18)19)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,21)(H,17,20)(H,18,19)/t12-/m0/s1 INCHIAUX=DJTHSTREGJEHKK-LBPRGKRZSA-N PUBMED=AP_192.mzML:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292885 SCANS=10833 58.710529 1340.089966 59.37352 1120.689941 68.46492 1253.709961 79.20565 1318.670044 84.081467 18058.380859 84.086182 2069.580078 100.076317 3300.02002 102.370148 1189.030029 103.479286 1606.939941 112.112793 3217.060059 114.798553 1514.050049 118.065437 2315.590088 119.623627 1348.810059 127.086777 6724.359863 128.070786 20784.910156 130.06514 8245.19043 132.081284 5651.720215 142.065491 1607.689941 144.08168 3963.620117 146.060104 16280.120117 153.066544 4226.439941 156.101913 60755.320312 159.091644 46257.238281 159.104126 2863.860107 160.076508 2468.73999 161.05986 3774.350098 170.060257 6806.350098 187.086746 2006.689941 188.070602 42000.738281 199.10733 2874.850098 205.09639 7087.149902 213.102844 3201.360107 227.118881 1930.640015 245.128952 21711.130859 266.926025 1564.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016292887 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-serine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QVXAOZKLRSNPLA-NPPUSCPJSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292887 SCANS=10834 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292890 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-serine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=YUQSHZZRCJAQTK-NPPUSCPJSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292890 SCANS=10835 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292892 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292892 SCANS=10836 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292894 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292894 SCANS=10837 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292896 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)18-11(5-10-6-16-8-17-10)14(22)19-12(7-20)15(23)24/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=SMFCYPBYFXXCAW-WEBCLNCGSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292896 SCANS=10838 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016292898 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292898 SCANS=10839 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292900 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292900 SCANS=10840 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292902 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-alanine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(14-9(16)5-7(3)15)11(17)13-8(4)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=GIXWXSKASCQYCA-CFGJQEBVSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292902 SCANS=10841 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292904 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292904 SCANS=10842 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292906 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292906 SCANS=10843 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292908 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-alanine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(12(18)14-9(4)13(19)20)15-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=DGUSSESBLHIVAM-ONGXEEELSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292908 SCANS=10844 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016292910 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(14-9(17)4-7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GLQUPAZTJUAWHE-CFGJQEBVSA-N PUBMED=AP_192.mzML:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292910 SCANS=10845 56.038219 1294.560059 57.299389 1065.599976 59.649761 1243.459961 62.101231 1300.97998 66.096512 1124.050049 84.08139 22491.599609 87.044708 1252.0 100.076141 5905.140137 112.112267 4409.399902 118.065559 2562.159912 127.086723 8578.860352 128.070801 28885.490234 130.065308 9869.150391 132.080765 6596.609863 134.114471 1508.920044 142.065186 3084.699951 144.080933 4301.740234 145.047516 1261.76001 146.060059 18864.160156 153.066055 4383.910156 156.101913 78966.601562 159.091675 46387.308594 161.059265 2331.919922 170.059891 5160.580078 179.132645 1379.969971 187.086044 2074.060059 188.070572 45948.828125 199.108215 2839.419922 205.08017 1672.439941 205.096725 10281.820312 213.101974 4394.259766 227.119278 2215.449951 245.128967 23121.710938 259.105927 1523.790039 291.127106 1717.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016292912 PEPMASS=361.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_L-proline (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H24N2O5/c1-3-12(2)17(23)20-15(11-13-6-8-14(22)9-7-13)18(24)21-10-4-5-16(21)19(25)26/h3,6-9,15-16,22H,4-5,10-11H2,1-2H3,(H,20,23)(H,25,26)/b12-3+/t15-,16-/m0/s1 INCHIAUX=COVZEYJLUBPOLC-DILWLHEESA-N PUBMED=AP_192.mzML:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292912 SCANS=10846 57.351791 1237.609985 59.83173 1075.73999 79.61364 1545.849976 99.146591 1786.140015 100.109253 1452.930054 105.033943 32065.509766 106.037247 15189.620117 144.044815 3303.199951 163.075378 43575.28125 164.078751 42178.019531 188.03389 11084.830078 216.065643 4016.429932 342.347137 1511.47998 361.233215 5242.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292914 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-25(23-24(2)3)28(33)31-22-19-20-26(31)29(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,32)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SFIIAWFBEYXQQA-MRMKNCAQSA-N PUBMED=AP_192.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292914 SCANS=10847 50.086269 1391.26001 55.055111 3229.22998 67.055054 2192.969971 69.070831 1704.719971 72.045181 18959.830078 79.055061 2298.23999 81.070473 6727.129883 83.049751 4792.799805 83.086197 4240.319824 90.194054 2297.629883 91.054932 3769.590088 92.546822 3692.919922 93.070488 5468.25 95.085953 9962.379883 97.101303 2393.120117 100.07663 2553.560059 102.128143 8585.30957 105.070297 8943.780273 107.085953 15209.030273 109.101357 7722.620117 111.074371 1684.140015 114.091988 3794.889893 119.085991 10879.610352 121.101471 8726.870117 121.861633 1976.390015 128.070541 2074.389893 128.107254 57796.679688 131.085281 5357.680176 133.101166 9956.370117 135.117142 14012.860352 142.122665 8290.80957 145.101395 6929.919922 147.116898 13978.209961 149.132721 12348.620117 154.122955 4714.600098 156.138412 5728.140137 157.101456 2330.52002 158.074463 1819.140015 159.117188 8579.179688 161.132553 13848.299805 168.138397 7716.620117 170.154022 4619.709961 173.132599 6227.790039 175.148621 8922.120117 177.127579 4677.810059 177.163589 1883.569946 180.13797 4922.709961 182.153793 6825.470215 185.133118 5750.080078 187.148544 5248.279785 189.163406 3039.659912 194.153946 4967.390137 196.170334 3773.02002 201.164169 12361.580078 203.142929 2955.379883 203.179443 4388.660156 208.169067 4418.799805 211.148468 2219.929932 213.164459 2305.219971 215.179489 18810.210938 220.169357 2887.209961 222.185059 10761.519531 229.158585 5178.509766 229.195084 6514.410156 231.176483 2457.850098 236.201294 5841.629883 243.210724 5204.490234 248.201401 4107.939941 250.216202 5062.169922 257.188263 2096.27002 262.216797 2653.330078 265.251984 8582.860352 274.215332 9173.450195 276.233215 7540.509766 278.247772 2360.719971 297.256775 7415.120117 302.246948 2337.350098 321.257996 8000.040039 325.979858 2008.98999 339.267853 17142.570312 384.32608 447791.84375 430.331512 83629.140625 448.342102 51645.488281 493.313995 3723.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016292917 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-25(23-24(2)3)28(33)31-22-19-20-26(31)29(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,32)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SFIIAWFBEYXQQA-MRMKNCAQSA-N PUBMED=AP_192.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292917 SCANS=10848 56.09494 1485.910034 56.097752 1769.550049 56.687321 1663.959961 58.760689 1642.390015 59.03038 1406.430054 64.470917 1910.150024 72.045242 17704.539062 79.054916 1852.430054 81.070358 3731.389893 87.785698 1804.640015 88.394737 1695.640015 91.054741 3372.919922 93.070351 8189.47998 95.086128 7167.47998 101.166786 1682.459961 101.500992 1873.02002 105.070389 9208.040039 107.085854 11598.25 109.101639 5670.930176 114.09169 3637.199951 118.902634 1736.5 119.085953 12497.330078 121.101471 11641.919922 128.107208 53714.488281 131.085724 4492.680176 133.101288 14486.120117 135.080063 1884.680054 135.116898 13221.019531 142.122482 10401.169922 145.101456 7942.600098 147.117065 13881.860352 149.132462 8777.530273 154.122452 7028.669922 156.138214 4312.470215 159.116806 9057.679688 161.132019 15211.769531 163.148483 4757.490234 168.138626 6678.810059 170.154007 7268.180176 173.132828 7001.919922 175.148376 4566.910156 177.127853 6010.689941 180.137939 3274.689941 182.153885 7449.439941 184.17038 2171.620117 187.148727 5088.220215 189.1633 4080.350098 194.153931 3579.399902 196.169418 5488.779785 201.163925 8389.200195 203.143646 2822.389893 203.178757 2912.97998 208.169495 5142.0 209.608521 2080.310059 211.148499 4093.280029 213.165253 2028.099976 215.179214 19073.289062 217.159332 2349.25 217.196228 2415.100098 219.963867 2178.669922 222.18602 9517.240234 227.179779 3597.919922 229.159653 4301.209961 229.194992 7085.600098 231.172897 3322.169922 234.184937 3101.02002 236.201416 7020.049805 243.211746 5542.890137 248.201385 5706.990234 250.216476 5285.839844 251.200912 3055.699951 257.187714 2339.73999 262.216736 3794.899902 274.2164 6199.970215 276.232147 8362.669922 288.231659 5242.009766 290.247223 4510.509766 297.256683 4278.310059 302.249451 2736.649902 321.258881 6870.27002 339.269196 15327.219727 384.325989 390656.28125 402.336731 147743.265625 448.343353 5958.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016292919 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292919 SCANS=10849 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292921 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292921 SCANS=10850 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292923 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292923 SCANS=10851 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292925 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292925 SCANS=10852 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292927 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292927 SCANS=10853 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292929 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292929 SCANS=10854 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292930 PEPMASS=444.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-glutamine_L-serine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-19(27)25-20(28)14-13-17(23)21(29)24-18(15-26)22(30)31/h16-18,26H,3-15,23H2,1-2H3,(H,24,29)(H,30,31)(H,25,27,28)/t17-,18-/m0/s1 INCHIAUX=AXQCKZXRGDSVQL-ROUUACIJSA-N PUBMED=AP_192.mzML:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292930 SCANS=10855 55.43359 1542.76001 57.07077 4479.950195 60.270111 1555.869995 63.272171 1378.98999 70.065689 2152.77002 81.070663 1631.140015 83.086197 2345.310059 89.060303 2009.869995 91.769707 1619.72998 92.546654 2942.570068 92.7033 1682.609985 101.096542 5596.009766 116.071091 6875.27002 118.656067 1613.719971 121.065117 3902.77002 123.117149 1971.790039 147.079681 1751.079956 165.090637 1838.26001 199.073166 16132.650391 214.589539 2701.899902 279.649292 1626.859985 285.157562 1686.27002 296.487793 1981.540039 297.550873 1831.329956 299.160919 8053.680176 315.181274 6400.470215 381.319397 6047.259766 397.272522 1984.599976 398.274902 64036.320312 398.326538 3583.870117 399.247253 2066.969971 432.654724 1703.180054 444.28125 62006.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016292932 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-alanine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-NPPUSCPJSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292932 SCANS=10856 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292935 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-6(13)3-4-8(14)11-5-9(15)12-7(2)10(16)17/h7H,3-5H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t7-/m0/s1 INCHIAUX=ASJQFPMPPKVRRS-ZETCQYMHSA-N PUBMED=AP_192.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292935 SCANS=10857 64.015228 1000.200012 68.292679 1104.01001 70.066032 6299.009766 86.097099 41278.800781 92.547043 1410.089966 98.097214 1280.589966 102.055412 4589.040039 102.732933 1312.530029 107.2314 1179.790039 116.070938 10560.0 125.070999 4735.52002 129.644577 1314.640015 132.102158 3920.129883 135.815125 1423.48999 142.086594 18355.679688 153.06427 1453.01001 155.532501 1232.329956 157.07576 2682.320068 171.076233 2107.120117 181.060211 1629.47998 185.070663 5382.870117 199.071167 2280.610107 213.065506 3220.600098 245.092514 4511.560059 245.186264 3570.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016292937 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292937 SCANS=10858 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292939 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292939 SCANS=10859 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292941 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-14(11-13-8-6-4-7-9-13)17(23)20-15(12-21)18(24)25/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=LPISCXQNUISKBD-GJZGRUSLSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292941 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292941 SCANS=10860 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016292942 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-13(9-11-5-7-12(21)8-6-11)16(23)19-14(10-20)17(24)25/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=CDGUNHMVGFOJGP-KBPBESRZSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292942 SCANS=10861 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016292945 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-leucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=AHWGTURAFDABRZ-WDEREUQCSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292945 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292945 SCANS=10862 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016292947 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=GJYPPTBFTOYUBT-ONGXEEELSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292947 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292947 SCANS=10863 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016292949 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_192.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292949 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292949 SCANS=10864 58.194592 1211.209961 70.065948 49684.300781 79.06086 1191.709961 79.457077 1079.160034 79.926559 1318.949951 86.060593 1686.209961 90.055473 2334.719971 91.771652 1231.560059 96.044647 2690.969971 98.081482 1164.160034 98.097023 8652.099609 113.063744 2482.23999 113.071342 40751.828125 114.047523 1832.119995 114.055382 29638.650391 115.086746 1286.27002 139.050415 10136.379883 141.065826 5726.22998 141.102112 2267.389893 142.086349 148123.515625 160.07547 11721.820312 172.075134 4027.01001 176.071243 1959.72998 185.0923 7774.549805 187.107361 4999.890137 189.102585 7365.660156 189.624878 1315.77002 213.086853 1772.0 231.09584 12218.19043 231.117279 2189.310059 248.139694 3412.389893 260.675385 1721.589966 END IONS BEGIN IONS TITLE=CCMSLIB00016292951 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(19)13-6-10(17)18)14-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7-,8?,11-/m1/s1 INCHIAUX=JIXHOAUQLHQARF-RBTFRQDQSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292951 SCANS=10865 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292953 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-alanine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-NPPUSCPJSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292953 SCANS=10866 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016292955 PEPMASS=361.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-tyrosine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H24N2O5/c1-2-3-6-17(23)21-11-4-5-16(21)18(24)20-15(19(25)26)12-13-7-9-14(22)10-8-13/h3,6-10,15-16,22H,2,4-5,11-12H2,1H3,(H,20,24)(H,25,26)/b6-3+/t15-,16-/m0/s1 INCHIAUX=QFKBXMSIEPNRLL-NEBFAKBJSA-N PUBMED=AP_192.mzML:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292955 SCANS=10867 57.351791 1237.609985 59.83173 1075.73999 79.61364 1545.849976 99.146591 1786.140015 100.109253 1452.930054 105.033943 32065.509766 106.037247 15189.620117 144.044815 3303.199951 163.075378 43575.28125 164.078751 42178.019531 188.03389 11084.830078 216.065643 4016.429932 342.347137 1511.47998 361.233215 5242.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292957 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)19-14(10-13-7-5-4-6-8-13)17(23)20-16(12(3)21)18(24)25/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=SBBUCLVYWQVVBB-INWMFGNUSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292957 SCANS=10868 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016292958 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292958 SCANS=10869 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016292960 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292960 SCANS=10870 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016292962 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)18-13(16(22)17-11-15(20)21)10-12-7-5-4-6-8-12/h3-9,13H,2,10-11H2,1H3,(H,17,22)(H,18,19)(H,20,21)/b9-3+/t13-/m0/s1 INCHIAUX=DLOSCLQVEIRIEE-FOWFJEMPSA-N PUBMED=AP_192.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292962 SCANS=10871 59.05378 1313.050049 68.451622 1377.430054 71.881737 1338.050049 77.57811 1457.469971 90.977203 2599.219971 117.057564 2400.919922 118.065277 3146.320068 130.065308 17894.369141 132.080856 56224.371094 139.108109 1447.23999 142.065033 8883.139648 143.063293 1384.530029 143.073074 8162.950195 144.080811 10524.349609 145.792648 1487.219971 146.060425 3975.169922 147.993805 1521.0 157.075958 4547.439941 158.083832 14987.110352 159.09169 68035.976562 160.075485 5890.040039 160.112396 2573.399902 167.060608 3888.149902 169.076111 1915.5 170.060165 13907.790039 174.091278 9607.900391 185.070908 114272.390625 185.703125 1724.880005 187.123703 2362.899902 188.071045 3560.969971 202.073242 1573.329956 203.081467 27570.640625 216.101883 27750.150391 231.112701 202391.234375 259.107483 16327.349609 305.14978 2137.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016292965 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=DZINWGLRPXDWIR-MQWKRIRWSA-N PUBMED=AP_192.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292965 SCANS=10872 53.372139 1027.670044 58.99588 1403.800049 74.006607 15247.070312 76.022179 4515.77002 102.001289 11817.80957 102.037483 3266.379883 114.055061 1523.060059 115.545731 1470.02002 117.995796 1438.130005 118.854607 1278.329956 130.031616 1234.369995 130.065308 10094.0 132.044464 8699.820312 139.610321 1254.390015 146.027069 44745.25 146.059464 1963.030029 147.057907 6342.890137 148.042526 12145.900391 156.080704 3862.629883 157.075592 3455.23999 158.06012 14070.459961 159.091858 1368.189941 160.133011 2895.469971 174.022141 6234.02002 174.091339 8533.25 175.053757 1707.920044 175.086456 15579.639648 201.065948 5870.629883 202.0858 9388.620117 220.063721 83266.273438 247.107727 3195.02002 248.128479 10724.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016292967 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O6/c1-9(2)14(17(24)25)19-16(23)13(18-15(22)10(3)20)8-11-4-6-12(21)7-5-11/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JTBSEFRRTIBWAP-KBPBESRZSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292967 SCANS=10873 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016292969 PEPMASS=361.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-isoleucine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H24N2O5/c1-4-6-16(23)20-15(11-13-7-9-14(22)10-8-13)18(24)21-17(19(25)26)12(3)5-2/h7-10,12,15,17,22H,5,11H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t12-,15-,17-/m0/s1 INCHIAUX=JRECWUGVGIKNHU-NUTKFTJISA-N PUBMED=AP_192.mzML:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292969 SCANS=10874 57.351791 1237.609985 59.83173 1075.73999 79.61364 1545.849976 99.146591 1786.140015 100.109253 1452.930054 105.033943 32065.509766 106.037247 15189.620117 144.044815 3303.199951 163.075378 43575.28125 164.078751 42178.019531 188.03389 11084.830078 216.065643 4016.429932 342.347137 1511.47998 361.233215 5242.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292971 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292971 SCANS=10875 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292973 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292973 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292973 SCANS=10876 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292974 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-14(10-13-7-5-4-6-8-13)17(23)20-15(11-21)18(24)25/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=FVSKEIJRLQUJPU-ZRNAQANOSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292974 SCANS=10877 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016292977 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292977 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292977 SCANS=10878 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292979 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292979 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292979 SCANS=10879 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292980 PEPMASS=361.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-tyrosine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H24N2O5/c1-2-3-6-17(23)21-11-4-5-16(21)18(24)20-15(19(25)26)12-13-7-9-14(22)10-8-13/h2,7-10,15-16,22H,1,3-6,11-12H2,(H,20,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=VZILSIRGJIFDLA-HOTGVXAUSA-N PUBMED=AP_192.mzML:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292980 SCANS=10880 57.351791 1237.609985 59.83173 1075.73999 79.61364 1545.849976 99.146591 1786.140015 100.109253 1452.930054 105.033943 32065.509766 106.037247 15189.620117 144.044815 3303.199951 163.075378 43575.28125 164.078751 42178.019531 188.03389 11084.830078 216.065643 4016.429932 342.347137 1511.47998 361.233215 5242.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016292982 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292982 SCANS=10881 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016292985 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292985 SCANS=10882 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016292987 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10+/m1/s1 INCHIAUX=VHZUELOBSSGTQO-SCZZXKLOSA-N PUBMED=AP_192.mzML:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292987 SCANS=10883 56.038219 1294.560059 57.299389 1065.599976 59.649761 1243.459961 62.101231 1300.97998 66.096512 1124.050049 84.08139 22491.599609 87.044708 1252.0 100.076141 5905.140137 112.112267 4409.399902 118.065559 2562.159912 127.086723 8578.860352 128.070801 28885.490234 130.065308 9869.150391 132.080765 6596.609863 134.114471 1508.920044 142.065186 3084.699951 144.080933 4301.740234 145.047516 1261.76001 146.060059 18864.160156 153.066055 4383.910156 156.101913 78966.601562 159.091675 46387.308594 161.059265 2331.919922 170.059891 5160.580078 179.132645 1379.969971 187.086044 2074.060059 188.070572 45948.828125 199.108215 2839.419922 205.08017 1672.439941 205.096725 10281.820312 213.101974 4394.259766 227.119278 2215.449951 245.128967 23121.710938 259.105927 1523.790039 291.127106 1717.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016292989 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292989 SCANS=10884 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016292991 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292991 SCANS=10885 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016292993 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-12(2)10-16(21)19-13(3)17(22)20-15(18(23)24)11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=MYCLQPDXQGDTNH-MHEXWIEDSA-N PUBMED=AP_192.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292993 SCANS=10886 54.176861 1161.439941 68.384933 1303.560059 68.728287 1265.689941 72.045174 2166.360107 76.484573 1726.839966 80.935837 1329.829956 83.29023 1570.300049 92.553749 2486.090088 98.047409 1737.280029 98.231216 1681.890015 106.065498 4696.419922 118.065163 1789.76001 119.04673 1403.060059 129.07016 1940.859985 130.065353 2296.419922 142.065216 12551.160156 143.073166 9850.959961 144.08078 36294.039062 156.080734 32824.019531 158.096283 2393.080078 160.096756 1992.359985 161.107849 2101.120117 166.17598 1630.23999 173.10817 1682.339966 184.07576 5882.129883 185.070862 1698.969971 186.077042 1820.130005 186.091415 8576.469727 187.123077 2554.070068 216.101822 100776.96875 218.117767 15381.589844 232.116714 7271.080078 261.15976 181976.0625 289.154633 55417.21875 289.181396 999.73999 300.048645 1564.069946 335.196228 138694.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016292995 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(15-12(18)6-9(3)4)13(19)16-11(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=NAAMCBOMGNYRDS-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292995 SCANS=10887 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016292997 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-8-12(2)16(21)19-13(3)17(22)20-15(18(23)24)11-14-9-6-5-7-10-14/h5-7,9-10,12-13,15H,4,8,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=WWNAHASIJHILOH-MHEXWIEDSA-N PUBMED=AP_192.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292997 SCANS=10888 54.176861 1161.439941 68.384933 1303.560059 68.728287 1265.689941 72.045174 2166.360107 76.484573 1726.839966 80.935837 1329.829956 83.29023 1570.300049 92.553749 2486.090088 98.047409 1737.280029 98.231216 1681.890015 106.065498 4696.419922 118.065163 1789.76001 119.04673 1403.060059 129.07016 1940.859985 130.065353 2296.419922 142.065216 12551.160156 143.073166 9850.959961 144.08078 36294.039062 156.080734 32824.019531 158.096283 2393.080078 160.096756 1992.359985 161.107849 2101.120117 166.17598 1630.23999 173.10817 1682.339966 184.07576 5882.129883 185.070862 1698.969971 186.077042 1820.130005 186.091415 8576.469727 187.123077 2554.070068 216.101822 100776.96875 218.117767 15381.589844 232.116714 7271.080078 261.15976 181976.0625 289.154633 55417.21875 289.181396 999.73999 300.048645 1564.069946 335.196228 138694.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016292999 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-3-11(2)15(20)17-10-14(19)18-13(16(21)22)9-12-7-5-4-6-8-12/h3-8,13H,9-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/b11-3+/t13-/m0/s1 INCHIAUX=NZJFSLAASYGMDG-TWXILYBASA-N PUBMED=AP_192.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016292999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016292999 SCANS=10889 59.05378 1313.050049 68.451622 1377.430054 71.881737 1338.050049 77.57811 1457.469971 90.977203 2599.219971 117.057564 2400.919922 118.065277 3146.320068 130.065308 17894.369141 132.080856 56224.371094 139.108109 1447.23999 142.065033 8883.139648 143.063293 1384.530029 143.073074 8162.950195 144.080811 10524.349609 145.792648 1487.219971 146.060425 3975.169922 147.993805 1521.0 157.075958 4547.439941 158.083832 14987.110352 159.09169 68035.976562 160.075485 5890.040039 160.112396 2573.399902 167.060608 3888.149902 169.076111 1915.5 170.060165 13907.790039 174.091278 9607.900391 185.070908 114272.390625 185.703125 1724.880005 187.123703 2362.899902 188.071045 3560.969971 202.073242 1573.329956 203.081467 27570.640625 216.101883 27750.150391 231.112701 202391.234375 259.107483 16327.349609 305.14978 2137.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016293001 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-serine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)13-8(2)11(17)14-9(7-15)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=UKFNUFJGJUVMGH-IUCAKERBSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293001 SCANS=10890 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293003 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_glycine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(18)14-10(8(3)15)12(19)13-6-9(16)17/h7-8,10,15H,4-6H2,1-3H3,(H,13,19)(H,14,18)(H,16,17)/t7?,8-,10+/m1/s1 INCHIAUX=RMURKYZVTUZHNM-VWHDNNRLSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293003 SCANS=10891 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293005 PEPMASS=444.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-serine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-20(28)24-18(15-26)21(29)25-17(22(30)31)13-14-19(23)27/h16-18,26H,3-15H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=CTXDAXGKAJCAPA-ROUUACIJSA-N PUBMED=AP_192.mzML:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293005 SCANS=10892 55.43359 1542.76001 57.07077 4479.950195 60.270111 1555.869995 63.272171 1378.98999 70.065689 2152.77002 81.070663 1631.140015 83.086197 2345.310059 89.060303 2009.869995 91.769707 1619.72998 92.546654 2942.570068 92.7033 1682.609985 101.096542 5596.009766 116.071091 6875.27002 118.656067 1613.719971 121.065117 3902.77002 123.117149 1971.790039 147.079681 1751.079956 165.090637 1838.26001 199.073166 16132.650391 214.589539 2701.899902 279.649292 1626.859985 285.157562 1686.27002 296.487793 1981.540039 297.550873 1831.329956 299.160919 8053.680176 315.181274 6400.470215 381.319397 6047.259766 397.272522 1984.599976 398.274902 64036.320312 398.326538 3583.870117 399.247253 2066.969971 432.654724 1703.180054 444.28125 62006.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016293007 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=JINVPVVZLAKZFM-JFGNBEQYSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293007 SCANS=10893 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293009 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293009 SCANS=10894 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293011 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293011 SCANS=10895 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293013 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-8(2)13(15(23)24)19-14(22)11(5-10-6-16-7-17-10)18-12(21)4-9(3)20/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,13-/m0/s1 INCHIAUX=IGFNPOQBCFSQAC-PAJVWHMTSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293013 SCANS=10896 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293015 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=VHNPSFJPERVJMR-RGUNJIMZSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293015 SCANS=10897 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293017 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-histidine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-11(6-19)13(21)18-10(14(22)23)4-9-5-15-7-16-9/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=JQIRONMZWJUKER-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293017 SCANS=10898 50.42823 1084.75 51.311111 1144.390015 54.048981 1214.719971 66.794487 1229.819946 69.701118 1110.930054 98.060188 1853.170044 105.40081 1843.23999 108.099312 1413.670044 110.071617 32152.839844 115.123894 1354.869995 116.070801 6310.930176 129.858414 1400.930054 144.080978 1624.050049 144.102295 8831.860352 145.92746 1466.589966 156.076843 34235.359375 161.095459 1610.089966 175.803391 1397.140015 205.478424 2190.800049 206.048447 3396.939941 226.215973 7491.180176 281.160065 2126.449951 285.605988 1608.859985 309.291382 1595.719971 327.16687 6331.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016293019 PEPMASS=376.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-16(12-13-7-9-14(23)10-8-13)18(25)22-15(19(26)27)6-3-4-11-20/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=HDLJMGOLDMMWBO-HOTGVXAUSA-N PUBMED=AP_192.mzML:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293019 SCANS=10899 50.88163 1129.650024 67.127151 1298.839966 72.081497 1832.900024 81.101837 1343.599976 105.090179 1610.920044 105.384438 1581.22998 105.414902 1544.349976 130.065338 11381.900391 132.080795 27339.039062 142.065186 2522.909912 144.081589 3141.25 158.083466 7818.350098 159.091782 31732.910156 160.075745 3581.590088 160.112686 2163.790039 170.059845 4783.97998 174.187851 1529.459961 185.054276 2347.429932 185.070969 47358.910156 187.581985 1744.219971 203.080917 13145.400391 224.446472 2023.280029 231.112671 128397.710938 259.107483 18726.279297 287.137268 1649.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016293021 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-cysteine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)14-10(7(3)15)11(17)13-8(5-20)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=YGVWWBFFPZCBPH-WEDXCCLWSA-N PUBMED=AP_192.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293021 SCANS=10900 50.75692 1013.5 54.13047 1325.660034 58.065781 1370.410034 62.79808 1171.199951 66.585938 1270.800049 76.022346 8191.97998 76.026077 1575.040039 78.173141 1134.189941 82.475807 1278.630005 86.092194 2357.280029 86.097107 31626.169922 102.000664 1341.219971 102.055382 13699.839844 104.053177 1749.219971 104.813843 1267.23999 112.52639 1262.469971 127.057648 4963.120117 132.102036 7820.430176 138.900085 1468.949951 148.042847 34806.320312 149.158524 1262.97998 158.117569 52776.21875 176.037338 3159.219971 184.591736 1520.25 216.105377 2972.129883 244.098953 1501.969971 261.12558 2468.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016293023 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(15-11(17)8(3)16)12(18)14-9(13(19)20)5-6-21-4/h7,9-10H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=VMWXDPZMLBASRG-UWVGGRQHSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293023 SCANS=10901 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293025 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)19-12(7-20)14(22)18-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=QQCTWOQBVIVGGG-WEBCLNCGSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293025 SCANS=10902 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293027 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(14-9(16)4-5-20-3)11(17)13-8(6-15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=HGPHWOQLCMRUNL-WPRPVWTQSA-N PUBMED=AP_192.mzML:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293027 SCANS=10903 56.038219 1294.560059 57.299389 1065.599976 59.649761 1243.459961 62.101231 1300.97998 66.096512 1124.050049 84.08139 22491.599609 87.044708 1252.0 100.076141 5905.140137 112.112267 4409.399902 118.065559 2562.159912 127.086723 8578.860352 128.070801 28885.490234 130.065308 9869.150391 132.080765 6596.609863 134.114471 1508.920044 142.065186 3084.699951 144.080933 4301.740234 145.047516 1261.76001 146.060059 18864.160156 153.066055 4383.910156 156.101913 78966.601562 159.091675 46387.308594 161.059265 2331.919922 170.059891 5160.580078 179.132645 1379.969971 187.086044 2074.060059 188.070572 45948.828125 199.108215 2839.419922 205.08017 1672.439941 205.096725 10281.820312 213.101974 4394.259766 227.119278 2215.449951 245.128967 23121.710938 259.105927 1523.790039 291.127106 1717.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016293029 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293029 SCANS=10904 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293031 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293031 SCANS=10905 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293033 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=XVHVCKXUWMOGEA-ZJUUUORDSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293033 SCANS=10906 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293035 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293035 SCANS=10907 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293037 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293037 SCANS=10908 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293039 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=KFIXYSMBSHOQDK-KBPBESRZSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293039 SCANS=10909 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293040 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14+/m0/s1 INCHIAUX=LHZOEEZGQCPVFP-UONOGXRCSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293040 SCANS=10910 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293042 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293042 SCANS=10911 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293044 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293044 SCANS=10912 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293046 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)18-13(8-11-4-6-12(21)7-5-11)16(23)19-14(9-20)17(24)25/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/b10-3+/t13-,14-/m0/s1 INCHIAUX=ZWGMYCYENBPGGA-POIIIUBBSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293046 SCANS=10913 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293049 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)18-10-16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=IRNCEWMAULGNIQ-IAXJKZSUSA-N PUBMED=AP_192.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293049 SCANS=10914 50.07832 1352.5 53.070259 1254.869995 55.805031 1389.859985 60.035179 1882.25 72.081512 7409.25 75.676872 1295.72998 89.034477 1298.459961 92.642227 1595.219971 93.07019 1575.920044 94.078644 1294.040039 103.054741 7449.839844 105.070503 2594.820068 113.302147 1352.790039 114.448174 1416.119995 118.087143 2115.27002 119.073112 6824.600098 120.081093 111874.0625 131.0858 6080.77002 134.606552 1412.300049 146.060013 13941.980469 148.112137 41334.039062 164.070267 4014.0 192.101913 170649.515625 220.096695 7831.040039 245.129242 2244.939941 300.008301 1582.650024 303.704651 1616.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293050 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293050 SCANS=10915 51.180321 1203.280029 56.047729 1287.25 61.011478 2276.820068 92.553551 2907.350098 93.070084 1956.77002 103.054626 4861.129883 105.070381 1853.349976 106.231293 1865.900024 109.828011 1270.290039 116.034401 1967.5 119.073372 4452.580078 120.08107 73611.078125 128.070892 3813.820068 131.085693 3690.47998 142.64299 1407.310059 146.060226 12711.990234 148.112152 25650.339844 159.577591 1334.829956 164.070267 4544.390137 176.074158 8445.349609 192.101944 111129.703125 307.129578 9401.969727 343.041077 1880.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016293053 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)20-15(11-21)17(23)19-14(18(24)25)10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=REGDXGIZVIMLPY-ZRNAQANOSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293053 SCANS=10916 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016293055 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-7(5-21)10(17)13-6(11(18)19)4-9(15)16/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=YLPFXGKMUMCQJJ-BQBZGAKWSA-N PUBMED=AP_192.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293055 SCANS=10917 54.360062 1058.27002 56.050159 5090.649902 66.486816 1479.060059 76.022141 4137.560059 84.045059 56864.210938 84.08149 1684.800049 100.039757 1749.680054 102.055458 4125.040039 112.076218 2768.449951 114.037209 2028.880005 122.027161 10527.959961 128.034485 4404.310059 128.07077 86955.078125 130.049911 12257.110352 132.011795 2666.820068 133.031204 2046.530029 142.032349 12609.990234 148.042633 14098.639648 148.059982 3685.800049 150.059311 1332.410034 156.065384 34425.460938 170.026047 2529.120117 174.07605 67733.257812 181.073074 2068.469971 182.060089 1579.52002 187.052826 2017.170044 188.037949 9624.540039 195.020981 1859.619995 202.070496 7371.870117 213.03244 12965.660156 215.048721 3360.280029 231.044296 1857.540039 233.058594 5400.0 237.063477 3985.52002 241.027802 3843.679932 241.064362 3128.360107 259.037384 2296.840088 259.074158 3524.449951 282.121063 31470.429688 287.069366 2979.850098 305.080444 5556.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016293057 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-7(5-21)10(17)13-6(11(18)19)4-9(15)16/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=YLPFXGKMUMCQJJ-BQBZGAKWSA-N PUBMED=AP_192.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293057 SCANS=10918 74.006653 8072.120117 76.022179 3070.610107 80.509972 1484.969971 92.548492 1657.640015 95.33741 1329.800049 102.001213 8787.360352 102.037437 2844.27002 114.055168 1809.780029 120.082787 1359.900024 136.834946 1432.849976 142.04953 1457.560059 146.026993 24157.050781 148.042618 6664.5 158.633698 1393.640015 174.021713 3380.830078 177.033203 3065.02002 220.063522 39585.980469 220.084427 2299.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016293059 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)8(5)16)12(18)15-10(7(3)4)13(19)20/h6-7,9-10H,1-5H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FYWSCGLUZXLSIL-UWVGGRQHSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293059 SCANS=10919 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293061 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)17-12(15(23)16-8-14(21)22)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,23)(H,17,20)(H,21,22)/t9?,12-/m0/s1 INCHIAUX=XNXZTQLMKKJTDG-ACGXKRRESA-N PUBMED=AP_192.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293061 SCANS=10920 51.180321 1203.280029 56.047729 1287.25 61.011478 2276.820068 92.553551 2907.350098 93.070084 1956.77002 103.054626 4861.129883 105.070381 1853.349976 106.231293 1865.900024 109.828011 1270.290039 116.034401 1967.5 119.073372 4452.580078 120.08107 73611.078125 128.070892 3813.820068 131.085693 3690.47998 142.64299 1407.310059 146.060226 12711.990234 148.112152 25650.339844 159.577591 1334.829956 164.070267 4544.390137 176.074158 8445.349609 192.101944 111129.703125 307.129578 9401.969727 343.041077 1880.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016293062 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-leucine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-8(2)6-9(12(17)18)14-11(16)7-13-10(15)4-5-19-3/h8-9H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t9-/m0/s1 INCHIAUX=GABNBNRZGRZEQC-VIFPVBQESA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293062 SCANS=10921 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293064 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293064 SCANS=10922 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293066 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293066 SCANS=10923 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293068 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tyrosine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-10(20)3-8-15(22)19-14(16(23)18-11(2)17(24)25)9-12-4-6-13(21)7-5-12/h4-7,11,14,21H,3,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/t11-,14-/m0/s1 INCHIAUX=KLEZBILKDATXCX-FZMZJTMJSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293068 SCANS=10924 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293070 PEPMASS=353.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(16(24)25)18-15(23)12(17-14(22)9(2)20)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=PFZCVQRMERPJAL-JCOFBHIZSA-N PUBMED=AP_192.mzML:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293070 SCANS=10925 54.25975 1201.310059 98.060257 1778.530029 103.054657 5784.560059 105.070511 3615.850098 116.07058 7933.910156 119.073303 6975.899902 120.08107 83365.421875 131.085678 3252.060059 136.075592 4594.939941 144.101913 25173.080078 146.060211 12251.980469 148.11203 29381.960938 164.070526 3702.22998 182.081146 1730.959961 192.101852 116895.796875 312.908112 1446.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016293072 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)15-10(8(3)16)12(18)14-9(13(19)20)5-6-21-4/h8-10,16H,1,5-6H2,2-4H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=JHLZNHNOTIGBTP-UTLUCORTSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293072 SCANS=10926 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293074 PEPMASS=444.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-glutamine_L-serine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-20(28)24-17(13-14-19(23)27)21(29)25-18(15-26)22(30)31/h16-18,26H,3-15H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=AUZWNWXAEDLBQJ-ROUUACIJSA-N PUBMED=AP_192.mzML:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293074 SCANS=10927 55.43359 1542.76001 57.07077 4479.950195 60.270111 1555.869995 63.272171 1378.98999 70.065689 2152.77002 81.070663 1631.140015 83.086197 2345.310059 89.060303 2009.869995 91.769707 1619.72998 92.546654 2942.570068 92.7033 1682.609985 101.096542 5596.009766 116.071091 6875.27002 118.656067 1613.719971 121.065117 3902.77002 123.117149 1971.790039 147.079681 1751.079956 165.090637 1838.26001 199.073166 16132.650391 214.589539 2701.899902 279.649292 1626.859985 285.157562 1686.27002 296.487793 1981.540039 297.550873 1831.329956 299.160919 8053.680176 315.181274 6400.470215 381.319397 6047.259766 397.272522 1984.599976 398.274902 64036.320312 398.326538 3583.870117 399.247253 2066.969971 432.654724 1703.180054 444.28125 62006.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016293076 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-threonine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)9(15)11-4-7(14)12-8(6(3)13)10(16)17/h6,8,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,8+/m1/s1 INCHIAUX=NSBGQKGOOUBQOD-SVRRBLITSA-N PUBMED=AP_192.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293076 SCANS=10928 64.015228 1000.200012 68.292679 1104.01001 70.066032 6299.009766 86.097099 41278.800781 92.547043 1410.089966 98.097214 1280.589966 102.055412 4589.040039 102.732933 1312.530029 107.2314 1179.790039 116.070938 10560.0 125.070999 4735.52002 129.644577 1314.640015 132.102158 3920.129883 135.815125 1423.48999 142.086594 18355.679688 153.06427 1453.01001 155.532501 1232.329956 157.07576 2682.320068 171.076233 2107.120117 181.060211 1629.47998 185.070663 5382.870117 199.071167 2280.610107 213.065506 3220.600098 245.092514 4511.560059 245.186264 3570.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016293078 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(23)19-14(17(24)18-10-15(21)22)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11?,14-/m0/s1 INCHIAUX=JFMFZAXYRGUDSK-IAXJKZSUSA-N PUBMED=AP_192.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293078 SCANS=10929 50.07832 1352.5 53.070259 1254.869995 55.805031 1389.859985 60.035179 1882.25 72.081512 7409.25 75.676872 1295.72998 89.034477 1298.459961 92.642227 1595.219971 93.07019 1575.920044 94.078644 1294.040039 103.054741 7449.839844 105.070503 2594.820068 113.302147 1352.790039 114.448174 1416.119995 118.087143 2115.27002 119.073112 6824.600098 120.081093 111874.0625 131.0858 6080.77002 134.606552 1412.300049 146.060013 13941.980469 148.112137 41334.039062 164.070267 4014.0 192.101913 170649.515625 220.096695 7831.040039 245.129242 2244.939941 300.008301 1582.650024 303.704651 1616.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293081 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m0/s1 INCHIAUX=PDTRCVRZWFCAPN-QMMMGPOBSA-N PUBMED=AP_192.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293081 SCANS=10930 53.372139 1027.670044 58.99588 1403.800049 74.006607 15247.070312 76.022179 4515.77002 102.001289 11817.80957 102.037483 3266.379883 114.055061 1523.060059 115.545731 1470.02002 117.995796 1438.130005 118.854607 1278.329956 130.031616 1234.369995 130.065308 10094.0 132.044464 8699.820312 139.610321 1254.390015 146.027069 44745.25 146.059464 1963.030029 147.057907 6342.890137 148.042526 12145.900391 156.080704 3862.629883 157.075592 3455.23999 158.06012 14070.459961 159.091858 1368.189941 160.133011 2895.469971 174.022141 6234.02002 174.091339 8533.25 175.053757 1707.920044 175.086456 15579.639648 201.065948 5870.629883 202.0858 9388.620117 220.063721 83266.273438 247.107727 3195.02002 248.128479 10724.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016293083 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(17(23)24)19-16(22)13(18-15(21)11(3)20)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=WBBHZPOGGYMEMG-KBPBESRZSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293083 SCANS=10931 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293085 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293085 SCANS=10932 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293087 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293087 SCANS=10933 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293089 PEPMASS=376.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)22-16(12-13-7-9-14(23)10-8-13)18(25)21-11-4-3-6-15(20)19(26)27/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=SPUPLKRBQGKFEG-HOTGVXAUSA-N PUBMED=AP_192.mzML:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293089 SCANS=10934 50.88163 1129.650024 67.127151 1298.839966 72.081497 1832.900024 81.101837 1343.599976 105.090179 1610.920044 105.384438 1581.22998 105.414902 1544.349976 130.065338 11381.900391 132.080795 27339.039062 142.065186 2522.909912 144.081589 3141.25 158.083466 7818.350098 159.091782 31732.910156 160.075745 3581.590088 160.112686 2163.790039 170.059845 4783.97998 174.187851 1529.459961 185.054276 2347.429932 185.070969 47358.910156 187.581985 1744.219971 203.080917 13145.400391 224.446472 2023.280029 231.112671 128397.710938 259.107483 18726.279297 287.137268 1649.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016293091 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293091 SCANS=10935 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293093 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293093 SCANS=10936 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293095 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-threonine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)13-7-10(17)14-11(8(2)15)12(18)19/h8,11,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,11+/m1/s1 INCHIAUX=JTAGSTKPTUZZIG-KCJUWKMLSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293095 SCANS=10937 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293097 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(19-15(21)11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=ILPBJUZFNDNZQK-KBPBESRZSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293097 SCANS=10938 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293099 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293099 SCANS=10939 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293101 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293101 SCANS=10940 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293103 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(18)13-7-10(16)17)14-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m1/s1 INCHIAUX=QYBYCVBFIIIRSJ-LDYMZIIASA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293103 SCANS=10941 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293105 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293105 SCANS=10942 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293107 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293107 SCANS=10943 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293109 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-9(2)13(19-12(20)4-5-24-3)14(21)18-11(15(22)23)6-10-7-16-8-17-10/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=IRWNIGBJVUUIKI-AAEUAGOBSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293109 SCANS=10944 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293111 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293111 SCANS=10945 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293112 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293112 SCANS=10946 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293114 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293114 SCANS=10947 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293117 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293117 SCANS=10948 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293119 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-threonine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)7(3)4)12(18)15-10(8(5)16)13(19)20/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=UZSZFWGQUZAQQU-UTLUCORTSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293119 SCANS=10949 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293120 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-WEDXCCLWSA-N PUBMED=AP_192.mzML:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293120 SCANS=10950 56.038219 1294.560059 57.299389 1065.599976 59.649761 1243.459961 62.101231 1300.97998 66.096512 1124.050049 84.08139 22491.599609 87.044708 1252.0 100.076141 5905.140137 112.112267 4409.399902 118.065559 2562.159912 127.086723 8578.860352 128.070801 28885.490234 130.065308 9869.150391 132.080765 6596.609863 134.114471 1508.920044 142.065186 3084.699951 144.080933 4301.740234 145.047516 1261.76001 146.060059 18864.160156 153.066055 4383.910156 156.101913 78966.601562 159.091675 46387.308594 161.059265 2331.919922 170.059891 5160.580078 179.132645 1379.969971 187.086044 2074.060059 188.070572 45948.828125 199.108215 2839.419922 205.08017 1672.439941 205.096725 10281.820312 213.101974 4394.259766 227.119278 2215.449951 245.128967 23121.710938 259.105927 1523.790039 291.127106 1717.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016293122 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293122 SCANS=10951 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293124 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293124 SCANS=10952 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293126 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=DGMDSOCJUXXXDX-IYZHVSIOSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293126 SCANS=10953 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293128 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_192.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293128 SCANS=10954 58.194592 1211.209961 70.065948 49684.300781 79.06086 1191.709961 79.457077 1079.160034 79.926559 1318.949951 86.060593 1686.209961 90.055473 2334.719971 91.771652 1231.560059 96.044647 2690.969971 98.081482 1164.160034 98.097023 8652.099609 113.063744 2482.23999 113.071342 40751.828125 114.047523 1832.119995 114.055382 29638.650391 115.086746 1286.27002 139.050415 10136.379883 141.065826 5726.22998 141.102112 2267.389893 142.086349 148123.515625 160.07547 11721.820312 172.075134 4027.01001 176.071243 1959.72998 185.0923 7774.549805 187.107361 4999.890137 189.102585 7365.660156 189.624878 1315.77002 213.086853 1772.0 231.09584 12218.19043 231.117279 2189.310059 248.139694 3412.389893 260.675385 1721.589966 END IONS BEGIN IONS TITLE=CCMSLIB00016293130 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-11(5-10-6-16-8-17-10)14(22)19-12(7-20)15(23)24/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=OVRYKOWGXUFAQY-WEBCLNCGSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293130 SCANS=10955 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293132 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293132 SCANS=10956 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293134 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293134 SCANS=10957 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293136 PEPMASS=444.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-glutamine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-18(26)21(29)25-17(14-15-19(23)27)20(28)24-16(2)22(30)31/h16-18,26H,3-15H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)(H,30,31)/t16-,17-,18?/m0/s1 INCHIAUX=GQDCLSKTRVXCJP-UBFHEZILSA-N PUBMED=AP_192.mzML:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293136 SCANS=10958 55.43359 1542.76001 57.07077 4479.950195 60.270111 1555.869995 63.272171 1378.98999 70.065689 2152.77002 81.070663 1631.140015 83.086197 2345.310059 89.060303 2009.869995 91.769707 1619.72998 92.546654 2942.570068 92.7033 1682.609985 101.096542 5596.009766 116.071091 6875.27002 118.656067 1613.719971 121.065117 3902.77002 123.117149 1971.790039 147.079681 1751.079956 165.090637 1838.26001 199.073166 16132.650391 214.589539 2701.899902 279.649292 1626.859985 285.157562 1686.27002 296.487793 1981.540039 297.550873 1831.329956 299.160919 8053.680176 315.181274 6400.470215 381.319397 6047.259766 397.272522 1984.599976 398.274902 64036.320312 398.326538 3583.870117 399.247253 2066.969971 432.654724 1703.180054 444.28125 62006.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016293138 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)41-36(4)39(44)42-37(40(45)46)34-35(2)3/h35-37H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=NSBDDNYAKOVOGR-BCRBLDSWSA-N PUBMED=AP_192.mzML:scan:3783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293138 SCANS=10959 51.992828 1874.410034 55.055191 2547.139893 55.847301 1910.5 67.776123 1948.829956 69.070549 4705.330078 72.045212 34892.628906 73.5261 1948.0 81.070412 4570.470215 83.086197 5370.169922 95.086067 6765.910156 97.101593 2544.679932 100.076012 2415.080078 101.168877 2155.800049 109.101532 5391.910156 114.091522 12058.370117 128.107071 9461.240234 142.123291 7501.810059 154.122559 2293.370117 156.13855 7171.359863 168.193604 1946.410034 170.153748 5380.859863 184.1698 4554.660156 193.048279 2113.209961 198.186554 3565.76001 212.200958 2653.850098 308.294678 230045.1875 415.12915 2596.129883 579.496338 2216.0 END IONS BEGIN IONS TITLE=CCMSLIB00016293140 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_192.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293140 SCANS=10960 51.180321 1203.280029 56.047729 1287.25 61.011478 2276.820068 92.553551 2907.350098 93.070084 1956.77002 103.054626 4861.129883 105.070381 1853.349976 106.231293 1865.900024 109.828011 1270.290039 116.034401 1967.5 119.073372 4452.580078 120.08107 73611.078125 128.070892 3813.820068 131.085693 3690.47998 142.64299 1407.310059 146.060226 12711.990234 148.112152 25650.339844 159.577591 1334.829956 164.070267 4544.390137 176.074158 8445.349609 192.101944 111129.703125 307.129578 9401.969727 343.041077 1880.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016293142 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)15-5-3-4-10(15)12(18)14-9(7-16)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FGILRVCDJBOHSA-UWVGGRQHSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293142 SCANS=10961 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293144 PEPMASS=291.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(19)16-9-13(18)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=BXKNAXPTGOHKJJ-LBPRGKRZSA-N PUBMED=AP_192.mzML:scan:1964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293144 SCANS=10962 56.050411 1856.380005 61.011551 11686.040039 62.152699 1238.77002 74.612991 1200.890015 88.112511 7087.990234 92.55407 2988.98999 93.80056 1484.219971 115.054283 2781.090088 116.070892 1913.640015 117.057701 3642.300049 118.065468 1738.280029 127.050613 1921.180054 128.070694 24007.650391 130.065292 27599.060547 131.073257 2293.149902 132.080887 62504.550781 142.06546 10671.990234 143.072952 3076.030029 144.080994 5162.629883 145.052139 2694.060059 146.081284 5586.109863 157.076111 5560.029785 158.083908 13879.599609 159.091705 73207.15625 160.075607 61986.078125 160.089066 2474.129883 160.112137 2339.72998 161.060593 2384.120117 167.060532 5124.890137 170.059982 19410.039062 170.096039 1487.25 171.7556 1486.75 176.073959 38708.519531 179.995132 1605.920044 185.070908 119156.453125 185.868011 1496.280029 187.123566 1977.930054 197.128448 5645.75 202.068741 2415.72998 202.086472 45158.339844 203.081573 22603.230469 213.067627 2369.669922 217.097092 4558.060059 231.112717 206629.0625 241.116058 1497.630005 243.170074 14568.419922 245.092148 15374.030273 259.10791 5746.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016293146 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(19)16-9-13(18)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=BXKNAXPTGOHKJJ-LBPRGKRZSA-N PUBMED=AP_192.mzML:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293146 SCANS=10963 58.710529 1340.089966 59.37352 1120.689941 68.46492 1253.709961 79.20565 1318.670044 84.081467 18058.380859 84.086182 2069.580078 100.076317 3300.02002 102.370148 1189.030029 103.479286 1606.939941 112.112793 3217.060059 114.798553 1514.050049 118.065437 2315.590088 119.623627 1348.810059 127.086777 6724.359863 128.070786 20784.910156 130.06514 8245.19043 132.081284 5651.720215 142.065491 1607.689941 144.08168 3963.620117 146.060104 16280.120117 153.066544 4226.439941 156.101913 60755.320312 159.091644 46257.238281 159.104126 2863.860107 160.076508 2468.73999 161.05986 3774.350098 170.060257 6806.350098 187.086746 2006.689941 188.070602 42000.738281 199.10733 2874.850098 205.09639 7087.149902 213.102844 3201.360107 227.118881 1930.640015 245.128952 21711.130859 266.926025 1564.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016293149 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293149 SCANS=10964 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293151 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293151 SCANS=10965 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293153 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10+/m1/s1 INCHIAUX=GVBSDQLAATXTIO-VWHDNNRLSA-N PUBMED=AP_192.mzML:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293153 SCANS=10966 56.038219 1294.560059 57.299389 1065.599976 59.649761 1243.459961 62.101231 1300.97998 66.096512 1124.050049 84.08139 22491.599609 87.044708 1252.0 100.076141 5905.140137 112.112267 4409.399902 118.065559 2562.159912 127.086723 8578.860352 128.070801 28885.490234 130.065308 9869.150391 132.080765 6596.609863 134.114471 1508.920044 142.065186 3084.699951 144.080933 4301.740234 145.047516 1261.76001 146.060059 18864.160156 153.066055 4383.910156 156.101913 78966.601562 159.091675 46387.308594 161.059265 2331.919922 170.059891 5160.580078 179.132645 1379.969971 187.086044 2074.060059 188.070572 45948.828125 199.108215 2839.419922 205.08017 1672.439941 205.096725 10281.820312 213.101974 4394.259766 227.119278 2215.449951 245.128967 23121.710938 259.105927 1523.790039 291.127106 1717.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016293155 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293155 SCANS=10967 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293156 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293156 SCANS=10968 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293158 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293158 SCANS=10969 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293160 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293160 SCANS=10970 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293162 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=IZITZBFXGZREOG-AAMHRNTLSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293162 SCANS=10971 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293165 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)19-14(17(24)18-10-16(22)23)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AOHCJOYVANEIJK-IAXJKZSUSA-N PUBMED=AP_192.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293165 SCANS=10972 50.07832 1352.5 53.070259 1254.869995 55.805031 1389.859985 60.035179 1882.25 72.081512 7409.25 75.676872 1295.72998 89.034477 1298.459961 92.642227 1595.219971 93.07019 1575.920044 94.078644 1294.040039 103.054741 7449.839844 105.070503 2594.820068 113.302147 1352.790039 114.448174 1416.119995 118.087143 2115.27002 119.073112 6824.600098 120.081093 111874.0625 131.0858 6080.77002 134.606552 1412.300049 146.060013 13941.980469 148.112137 41334.039062 164.070267 4014.0 192.101913 170649.515625 220.096695 7831.040039 245.129242 2244.939941 300.008301 1582.650024 303.704651 1616.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293167 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)12-7-10(15)13-8(11(16)17)4-6-19-2/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=RPVNRUZPRAJKOL-QMMMGPOBSA-N PUBMED=AP_192.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293167 SCANS=10973 53.372139 1027.670044 58.99588 1403.800049 74.006607 15247.070312 76.022179 4515.77002 102.001289 11817.80957 102.037483 3266.379883 114.055061 1523.060059 115.545731 1470.02002 117.995796 1438.130005 118.854607 1278.329956 130.031616 1234.369995 130.065308 10094.0 132.044464 8699.820312 139.610321 1254.390015 146.027069 44745.25 146.059464 1963.030029 147.057907 6342.890137 148.042526 12145.900391 156.080704 3862.629883 157.075592 3455.23999 158.06012 14070.459961 159.091858 1368.189941 160.133011 2895.469971 174.022141 6234.02002 174.091339 8533.25 175.053757 1707.920044 175.086456 15579.639648 201.065948 5870.629883 202.0858 9388.620117 220.063721 83266.273438 247.107727 3195.02002 248.128479 10724.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016293169 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293169 SCANS=10974 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293171 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293171 SCANS=10975 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293173 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293173 SCANS=10976 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293175 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293175 SCANS=10977 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293177 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-N PUBMED=AP_192.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293177 SCANS=10978 54.360062 1058.27002 56.050159 5090.649902 66.486816 1479.060059 76.022141 4137.560059 84.045059 56864.210938 84.08149 1684.800049 100.039757 1749.680054 102.055458 4125.040039 112.076218 2768.449951 114.037209 2028.880005 122.027161 10527.959961 128.034485 4404.310059 128.07077 86955.078125 130.049911 12257.110352 132.011795 2666.820068 133.031204 2046.530029 142.032349 12609.990234 148.042633 14098.639648 148.059982 3685.800049 150.059311 1332.410034 156.065384 34425.460938 170.026047 2529.120117 174.07605 67733.257812 181.073074 2068.469971 182.060089 1579.52002 187.052826 2017.170044 188.037949 9624.540039 195.020981 1859.619995 202.070496 7371.870117 213.03244 12965.660156 215.048721 3360.280029 231.044296 1857.540039 233.058594 5400.0 237.063477 3985.52002 241.027802 3843.679932 241.064362 3128.360107 259.037384 2296.840088 259.074158 3524.449951 282.121063 31470.429688 287.069366 2979.850098 305.080444 5556.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016293179 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-N PUBMED=AP_192.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293179 SCANS=10979 74.006653 8072.120117 76.022179 3070.610107 80.509972 1484.969971 92.548492 1657.640015 95.33741 1329.800049 102.001213 8787.360352 102.037437 2844.27002 114.055168 1809.780029 120.082787 1359.900024 136.834946 1432.849976 142.04953 1457.560059 146.026993 24157.050781 148.042618 6664.5 158.633698 1393.640015 174.021713 3380.830078 177.033203 3065.02002 220.063522 39585.980469 220.084427 2299.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016293180 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-N PUBMED=AP_192.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293180 SCANS=10980 54.360062 1058.27002 56.050159 5090.649902 66.486816 1479.060059 76.022141 4137.560059 84.045059 56864.210938 84.08149 1684.800049 100.039757 1749.680054 102.055458 4125.040039 112.076218 2768.449951 114.037209 2028.880005 122.027161 10527.959961 128.034485 4404.310059 128.07077 86955.078125 130.049911 12257.110352 132.011795 2666.820068 133.031204 2046.530029 142.032349 12609.990234 148.042633 14098.639648 148.059982 3685.800049 150.059311 1332.410034 156.065384 34425.460938 170.026047 2529.120117 174.07605 67733.257812 181.073074 2068.469971 182.060089 1579.52002 187.052826 2017.170044 188.037949 9624.540039 195.020981 1859.619995 202.070496 7371.870117 213.03244 12965.660156 215.048721 3360.280029 231.044296 1857.540039 233.058594 5400.0 237.063477 3985.52002 241.027802 3843.679932 241.064362 3128.360107 259.037384 2296.840088 259.074158 3524.449951 282.121063 31470.429688 287.069366 2979.850098 305.080444 5556.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016293182 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-N PUBMED=AP_192.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293182 SCANS=10981 74.006653 8072.120117 76.022179 3070.610107 80.509972 1484.969971 92.548492 1657.640015 95.33741 1329.800049 102.001213 8787.360352 102.037437 2844.27002 114.055168 1809.780029 120.082787 1359.900024 136.834946 1432.849976 142.04953 1457.560059 146.026993 24157.050781 148.042618 6664.5 158.633698 1393.640015 174.021713 3380.830078 177.033203 3065.02002 220.063522 39585.980469 220.084427 2299.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016293185 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-11(2)16(18(24)25)20-17(23)14(19-15(22)9-12(3)21)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,16-/m0/s1 INCHIAUX=VMBMLGZMFGYENQ-DBQWNMKUSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293185 SCANS=10982 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016293186 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-10(2)14(19)17-11(3)15(20)18-13(16(21)22)9-12-7-5-4-6-8-12/h4-8,11,13H,1,9H2,2-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LHZYCYZRXVWDTG-AAEUAGOBSA-N PUBMED=AP_192.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293186 SCANS=10983 59.05378 1313.050049 68.451622 1377.430054 71.881737 1338.050049 77.57811 1457.469971 90.977203 2599.219971 117.057564 2400.919922 118.065277 3146.320068 130.065308 17894.369141 132.080856 56224.371094 139.108109 1447.23999 142.065033 8883.139648 143.063293 1384.530029 143.073074 8162.950195 144.080811 10524.349609 145.792648 1487.219971 146.060425 3975.169922 147.993805 1521.0 157.075958 4547.439941 158.083832 14987.110352 159.09169 68035.976562 160.075485 5890.040039 160.112396 2573.399902 167.060608 3888.149902 169.076111 1915.5 170.060165 13907.790039 174.091278 9607.900391 185.070908 114272.390625 185.703125 1724.880005 187.123703 2362.899902 188.071045 3560.969971 202.073242 1573.329956 203.081467 27570.640625 216.101883 27750.150391 231.112701 202391.234375 259.107483 16327.349609 305.14978 2137.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016293189 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293189 SCANS=10984 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293191 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293191 SCANS=10985 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293193 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293193 SCANS=10986 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293195 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293195 SCANS=10987 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293197 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293197 SCANS=10988 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293199 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293199 SCANS=10989 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293201 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293201 SCANS=10990 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293203 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293203 SCANS=10991 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293205 PEPMASS=444.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-serine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-19(27)24-18(15-26)21(29)25-20(28)14-13-17(23)22(30)31/h16-18,26H,3-15,23H2,1-2H3,(H,24,27)(H,30,31)(H,25,28,29)/t17-,18-/m0/s1 INCHIAUX=ROHCPOYOHMVQEO-ROUUACIJSA-N PUBMED=AP_192.mzML:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293205 SCANS=10992 55.43359 1542.76001 57.07077 4479.950195 60.270111 1555.869995 63.272171 1378.98999 70.065689 2152.77002 81.070663 1631.140015 83.086197 2345.310059 89.060303 2009.869995 91.769707 1619.72998 92.546654 2942.570068 92.7033 1682.609985 101.096542 5596.009766 116.071091 6875.27002 118.656067 1613.719971 121.065117 3902.77002 123.117149 1971.790039 147.079681 1751.079956 165.090637 1838.26001 199.073166 16132.650391 214.589539 2701.899902 279.649292 1626.859985 285.157562 1686.27002 296.487793 1981.540039 297.550873 1831.329956 299.160919 8053.680176 315.181274 6400.470215 381.319397 6047.259766 397.272522 1984.599976 398.274902 64036.320312 398.326538 3583.870117 399.247253 2066.969971 432.654724 1703.180054 444.28125 62006.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016293207 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293207 SCANS=10993 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293209 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293209 SCANS=10994 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293211 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-7(4-21)10(18)13-6(11(19)20)3-9(16)17/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=VNUASZHJXYIINN-BYRXKDITSA-N PUBMED=AP_192.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293211 SCANS=10995 54.360062 1058.27002 56.050159 5090.649902 66.486816 1479.060059 76.022141 4137.560059 84.045059 56864.210938 84.08149 1684.800049 100.039757 1749.680054 102.055458 4125.040039 112.076218 2768.449951 114.037209 2028.880005 122.027161 10527.959961 128.034485 4404.310059 128.07077 86955.078125 130.049911 12257.110352 132.011795 2666.820068 133.031204 2046.530029 142.032349 12609.990234 148.042633 14098.639648 148.059982 3685.800049 150.059311 1332.410034 156.065384 34425.460938 170.026047 2529.120117 174.07605 67733.257812 181.073074 2068.469971 182.060089 1579.52002 187.052826 2017.170044 188.037949 9624.540039 195.020981 1859.619995 202.070496 7371.870117 213.03244 12965.660156 215.048721 3360.280029 231.044296 1857.540039 233.058594 5400.0 237.063477 3985.52002 241.027802 3843.679932 241.064362 3128.360107 259.037384 2296.840088 259.074158 3524.449951 282.121063 31470.429688 287.069366 2979.850098 305.080444 5556.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016293213 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-7(4-21)10(18)13-6(11(19)20)3-9(16)17/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=VNUASZHJXYIINN-BYRXKDITSA-N PUBMED=AP_192.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293213 SCANS=10996 74.006653 8072.120117 76.022179 3070.610107 80.509972 1484.969971 92.548492 1657.640015 95.33741 1329.800049 102.001213 8787.360352 102.037437 2844.27002 114.055168 1809.780029 120.082787 1359.900024 136.834946 1432.849976 142.04953 1457.560059 146.026993 24157.050781 148.042618 6664.5 158.633698 1393.640015 174.021713 3380.830078 177.033203 3065.02002 220.063522 39585.980469 220.084427 2299.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016293215 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-MRTMQBJTSA-N PUBMED=AP_192.mzML:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293215 SCANS=10997 56.038219 1294.560059 57.299389 1065.599976 59.649761 1243.459961 62.101231 1300.97998 66.096512 1124.050049 84.08139 22491.599609 87.044708 1252.0 100.076141 5905.140137 112.112267 4409.399902 118.065559 2562.159912 127.086723 8578.860352 128.070801 28885.490234 130.065308 9869.150391 132.080765 6596.609863 134.114471 1508.920044 142.065186 3084.699951 144.080933 4301.740234 145.047516 1261.76001 146.060059 18864.160156 153.066055 4383.910156 156.101913 78966.601562 159.091675 46387.308594 161.059265 2331.919922 170.059891 5160.580078 179.132645 1379.969971 187.086044 2074.060059 188.070572 45948.828125 199.108215 2839.419922 205.08017 1672.439941 205.096725 10281.820312 213.101974 4394.259766 227.119278 2215.449951 245.128967 23121.710938 259.105927 1523.790039 291.127106 1717.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016293217 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=QZDHBVPWASQSQV-AWEZNQCLSA-N PUBMED=AP_192.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293217 SCANS=10998 50.07832 1352.5 53.070259 1254.869995 55.805031 1389.859985 60.035179 1882.25 72.081512 7409.25 75.676872 1295.72998 89.034477 1298.459961 92.642227 1595.219971 93.07019 1575.920044 94.078644 1294.040039 103.054741 7449.839844 105.070503 2594.820068 113.302147 1352.790039 114.448174 1416.119995 118.087143 2115.27002 119.073112 6824.600098 120.081093 111874.0625 131.0858 6080.77002 134.606552 1412.300049 146.060013 13941.980469 148.112137 41334.039062 164.070267 4014.0 192.101913 170649.515625 220.096695 7831.040039 245.129242 2244.939941 300.008301 1582.650024 303.704651 1616.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293219 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-threonine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)13-7(3)11(17)14-10(8(4)15)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=MINLALDNFOWYLL-XKSSXDPKSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293219 SCANS=10999 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293221 PEPMASS=444.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-serine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](CO)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-19(27)24-18(15-26)21(29)25-20(28)14-13-17(23)22(30)31/h16-18,26H,3-15,23H2,1-2H3,(H,24,27)(H,30,31)(H,25,28,29)/t17-,18+/m0/s1 INCHIAUX=ROHCPOYOHMVQEO-ZWKOTPCHSA-N PUBMED=AP_192.mzML:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293221 SCANS=11000 55.43359 1542.76001 57.07077 4479.950195 60.270111 1555.869995 63.272171 1378.98999 70.065689 2152.77002 81.070663 1631.140015 83.086197 2345.310059 89.060303 2009.869995 91.769707 1619.72998 92.546654 2942.570068 92.7033 1682.609985 101.096542 5596.009766 116.071091 6875.27002 118.656067 1613.719971 121.065117 3902.77002 123.117149 1971.790039 147.079681 1751.079956 165.090637 1838.26001 199.073166 16132.650391 214.589539 2701.899902 279.649292 1626.859985 285.157562 1686.27002 296.487793 1981.540039 297.550873 1831.329956 299.160919 8053.680176 315.181274 6400.470215 381.319397 6047.259766 397.272522 1984.599976 398.274902 64036.320312 398.326538 3583.870117 399.247253 2066.969971 432.654724 1703.180054 444.28125 62006.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016293223 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-histidine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-10(4-9-5-15-7-16-9)13(21)18-11(6-19)14(22)23/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=JLKGQXBFVWZXEP-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293223 SCANS=11001 50.42823 1084.75 51.311111 1144.390015 54.048981 1214.719971 66.794487 1229.819946 69.701118 1110.930054 98.060188 1853.170044 105.40081 1843.23999 108.099312 1413.670044 110.071617 32152.839844 115.123894 1354.869995 116.070801 6310.930176 129.858414 1400.930054 144.080978 1624.050049 144.102295 8831.860352 145.92746 1466.589966 156.076843 34235.359375 161.095459 1610.089966 175.803391 1397.140015 205.478424 2190.800049 206.048447 3396.939941 226.215973 7491.180176 281.160065 2126.449951 285.605988 1608.859985 309.291382 1595.719971 327.16687 6331.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016293225 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-histidine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-11(6-19)13(21)18-10(14(22)23)4-9-5-15-7-16-9/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=JQIRONMZWJUKER-WDEREUQCSA-N PUBMED=AP_192.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293225 SCANS=11002 50.42823 1084.75 51.311111 1144.390015 54.048981 1214.719971 66.794487 1229.819946 69.701118 1110.930054 98.060188 1853.170044 105.40081 1843.23999 108.099312 1413.670044 110.071617 32152.839844 115.123894 1354.869995 116.070801 6310.930176 129.858414 1400.930054 144.080978 1624.050049 144.102295 8831.860352 145.92746 1466.589966 156.076843 34235.359375 161.095459 1610.089966 175.803391 1397.140015 205.478424 2190.800049 206.048447 3396.939941 226.215973 7491.180176 281.160065 2126.449951 285.605988 1608.859985 309.291382 1595.719971 327.16687 6331.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016293227 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)20-16(12(3)21)17(23)19-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=RDTVPPGCGHEVAV-INWMFGNUSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293227 SCANS=11003 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016293229 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-VHSXEESVSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293229 SCANS=11004 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293231 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-M PUBMED=AP_192.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293231 SCANS=11005 54.360062 1058.27002 56.050159 5090.649902 66.486816 1479.060059 76.022141 4137.560059 84.045059 56864.210938 84.08149 1684.800049 100.039757 1749.680054 102.055458 4125.040039 112.076218 2768.449951 114.037209 2028.880005 122.027161 10527.959961 128.034485 4404.310059 128.07077 86955.078125 130.049911 12257.110352 132.011795 2666.820068 133.031204 2046.530029 142.032349 12609.990234 148.042633 14098.639648 148.059982 3685.800049 150.059311 1332.410034 156.065384 34425.460938 170.026047 2529.120117 174.07605 67733.257812 181.073074 2068.469971 182.060089 1579.52002 187.052826 2017.170044 188.037949 9624.540039 195.020981 1859.619995 202.070496 7371.870117 213.03244 12965.660156 215.048721 3360.280029 231.044296 1857.540039 233.058594 5400.0 237.063477 3985.52002 241.027802 3843.679932 241.064362 3128.360107 259.037384 2296.840088 259.074158 3524.449951 282.121063 31470.429688 287.069366 2979.850098 305.080444 5556.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016293233 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-M PUBMED=AP_192.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293233 SCANS=11006 74.006653 8072.120117 76.022179 3070.610107 80.509972 1484.969971 92.548492 1657.640015 95.33741 1329.800049 102.001213 8787.360352 102.037437 2844.27002 114.055168 1809.780029 120.082787 1359.900024 136.834946 1432.849976 142.04953 1457.560059 146.026993 24157.050781 148.042618 6664.5 158.633698 1393.640015 174.021713 3380.830078 177.033203 3065.02002 220.063522 39585.980469 220.084427 2299.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016293236 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293236 SCANS=11007 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293238 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293238 SCANS=11008 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293240 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-alanine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-SXNZSPLWSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293240 SCANS=11009 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293242 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-AAMHRNTLSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293242 SCANS=11010 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293244 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293244 SCANS=11011 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293246 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293246 SCANS=11012 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293248 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293248 SCANS=11013 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293250 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293250 SCANS=11014 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293252 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)20-15(17(23)19-12(3)18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=GMGUSXUAPVGLJU-LBBQAWJBSA-N PUBMED=AP_192.mzML:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293252 SCANS=11015 50.342319 1296.859985 50.392879 1129.130005 59.886452 1476.319946 61.91116 1349.439941 76.641273 1339.449951 77.017303 1588.650024 82.960258 1385.280029 86.097183 19109.480469 90.977814 1645.73999 93.070107 2880.580078 99.037239 1583.400024 101.081444 1688.75 103.054543 6189.689941 105.070381 3477.02002 115.345284 1567.849976 119.073624 7201.970215 120.081093 96157.328125 131.085541 3594.659912 132.101715 2156.959961 146.059998 9278.179688 148.112061 32099.990234 157.512436 1483.310059 158.117508 2815.060059 164.070862 7099.609863 190.816574 1366.439941 192.101944 148641.9375 220.098297 4079.110107 259.506531 1586.319946 260.361389 1707.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016293254 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14-/m0/s1 INCHIAUX=USFOCSCVLYKCFW-NVFZZLLCSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293254 SCANS=11016 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293256 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)12-7(4-13)9(15)11-6(3)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=BBMAUZSHFFSPGG-BQBZGAKWSA-N PUBMED=AP_192.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293256 SCANS=11017 64.015228 1000.200012 68.292679 1104.01001 70.066032 6299.009766 86.097099 41278.800781 92.547043 1410.089966 98.097214 1280.589966 102.055412 4589.040039 102.732933 1312.530029 107.2314 1179.790039 116.070938 10560.0 125.070999 4735.52002 129.644577 1314.640015 132.102158 3920.129883 135.815125 1423.48999 142.086594 18355.679688 153.06427 1453.01001 155.532501 1232.329956 157.07576 2682.320068 171.076233 2107.120117 181.060211 1629.47998 185.070663 5382.870117 199.071167 2280.610107 213.065506 3220.600098 245.092514 4511.560059 245.186264 3570.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016293258 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O6/c1-9(2)15(22)18-13(8-11-4-6-12(21)7-5-11)16(23)19-14(10(3)20)17(24)25/h4-7,10,13-14,20-21H,1,8H2,2-3H3,(H,18,22)(H,19,23)(H,24,25)/t10-,13+,14+/m1/s1 INCHIAUX=WIHZABTWUJYQBL-SWHYSGLUSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293258 SCANS=11018 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293260 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(22)18-10-15(21)19-14(17(23)24)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=UDMJNRNOWKLIEJ-IAXJKZSUSA-N PUBMED=AP_192.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293260 SCANS=11019 50.07832 1352.5 53.070259 1254.869995 55.805031 1389.859985 60.035179 1882.25 72.081512 7409.25 75.676872 1295.72998 89.034477 1298.459961 92.642227 1595.219971 93.07019 1575.920044 94.078644 1294.040039 103.054741 7449.839844 105.070503 2594.820068 113.302147 1352.790039 114.448174 1416.119995 118.087143 2115.27002 119.073112 6824.600098 120.081093 111874.0625 131.0858 6080.77002 134.606552 1412.300049 146.060013 13941.980469 148.112137 41334.039062 164.070267 4014.0 192.101913 170649.515625 220.096695 7831.040039 245.129242 2244.939941 300.008301 1582.650024 303.704651 1616.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293262 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-proline (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=OVTVHEXOMGMSRN-ZJUUUORDSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293262 SCANS=11020 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293264 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293264 SCANS=11021 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293266 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293266 SCANS=11022 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293268 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293268 SCANS=11023 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293270 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293270 SCANS=11024 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293272 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-13(8-11-3-5-12(22)6-4-11)16(24)19-14(9-20)17(25)26/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=CJXZOCHAHUFNQS-KBPBESRZSA-N PUBMED=AP_192.mzML:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293272 SCANS=11025 53.420292 1286.130005 61.876049 1358.949951 81.298279 1413.790039 84.044991 5864.939941 84.102829 1412.609985 90.204353 1353.030029 91.05455 2079.360107 93.070213 2883.699951 93.171181 1486.400024 102.055328 4171.390137 103.054749 7402.310059 105.070213 4314.970215 119.073448 9464.179688 120.08107 111529.671875 128.070694 4497.689941 130.049881 4675.790039 131.085449 3994.649902 134.857483 1530.27002 136.635178 1733.22998 146.059921 17265.890625 148.060211 8374.900391 148.112091 34152.289062 155.20166 1437.410034 156.065659 3764.550049 164.070267 4794.970215 174.075943 3577.360107 175.746063 1685.140015 192.101883 160313.953125 220.096863 4477.700195 263.50885 1624.589966 339.173431 1750.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016293273 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-15(11-21)17(23)20-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15+/m0/s1 INCHIAUX=AHYLDXZTIVOTRX-JQXSQYPDSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293273 SCANS=11026 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016293275 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293275 SCANS=11027 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293277 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293277 SCANS=11028 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293279 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293279 SCANS=11029 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293281 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293281 SCANS=11030 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293283 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)12-7(4-13)9(15)11-6(3)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,7+/m0/s1 INCHIAUX=BBMAUZSHFFSPGG-NKWVEPMBSA-N PUBMED=AP_192.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293283 SCANS=11031 64.015228 1000.200012 68.292679 1104.01001 70.066032 6299.009766 86.097099 41278.800781 92.547043 1410.089966 98.097214 1280.589966 102.055412 4589.040039 102.732933 1312.530029 107.2314 1179.790039 116.070938 10560.0 125.070999 4735.52002 129.644577 1314.640015 132.102158 3920.129883 135.815125 1423.48999 142.086594 18355.679688 153.06427 1453.01001 155.532501 1232.329956 157.07576 2682.320068 171.076233 2107.120117 181.060211 1629.47998 185.070663 5382.870117 199.071167 2280.610107 213.065506 3220.600098 245.092514 4511.560059 245.186264 3570.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016293285 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O6/c1-9(2)14(19-15(22)10(3)20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,23)(H,19,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JJLYGSULOYSQFI-KBPBESRZSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293285 SCANS=11032 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293287 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293287 SCANS=11033 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293289 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293289 SCANS=11034 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293291 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZCIAOLNZRJENOT-WFASDCNBSA-N PUBMED=AP_192.mzML:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293291 SCANS=11035 50.342319 1296.859985 50.392879 1129.130005 59.886452 1476.319946 61.91116 1349.439941 76.641273 1339.449951 77.017303 1588.650024 82.960258 1385.280029 86.097183 19109.480469 90.977814 1645.73999 93.070107 2880.580078 99.037239 1583.400024 101.081444 1688.75 103.054543 6189.689941 105.070381 3477.02002 115.345284 1567.849976 119.073624 7201.970215 120.081093 96157.328125 131.085541 3594.659912 132.101715 2156.959961 146.059998 9278.179688 148.112061 32099.990234 157.512436 1483.310059 158.117508 2815.060059 164.070862 7099.609863 190.816574 1366.439941 192.101944 148641.9375 220.098297 4079.110107 259.506531 1586.319946 260.361389 1707.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016293293 PEPMASS=321.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_192.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293293 SCANS=11036 54.107651 1289.27002 58.99091 1239.01001 63.070831 1412.180054 82.29068 1312.839966 82.405006 1190.689941 106.06575 1995.48999 136.08815 1429.530029 142.064911 3233.820068 143.072906 4039.810059 144.080856 12804.700195 156.081009 15880.480469 158.096054 2278.01001 186.090881 4129.720215 187.123398 1532.550049 202.086243 41072.050781 204.102097 6297.160156 247.144119 91163.09375 275.139008 26746.849609 321.180847 80626.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016293295 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)19-12(3)17(23)20-15(18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=RMPPRMPPAUSLEC-LBBQAWJBSA-N PUBMED=AP_192.mzML:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293295 SCANS=11037 50.342319 1296.859985 50.392879 1129.130005 59.886452 1476.319946 61.91116 1349.439941 76.641273 1339.449951 77.017303 1588.650024 82.960258 1385.280029 86.097183 19109.480469 90.977814 1645.73999 93.070107 2880.580078 99.037239 1583.400024 101.081444 1688.75 103.054543 6189.689941 105.070381 3477.02002 115.345284 1567.849976 119.073624 7201.970215 120.081093 96157.328125 131.085541 3594.659912 132.101715 2156.959961 146.059998 9278.179688 148.112061 32099.990234 157.512436 1483.310059 158.117508 2815.060059 164.070862 7099.609863 190.816574 1366.439941 192.101944 148641.9375 220.098297 4079.110107 259.506531 1586.319946 260.361389 1707.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016293297 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293297 SCANS=11038 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293299 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293299 SCANS=11039 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293301 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h5,7-10,13,15H,3-4,6,11-12H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=WUHOOEYAKIZSIH-ZFWWWQNUSA-N PUBMED=AP_192.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293301 SCANS=11040 54.176861 1161.439941 68.384933 1303.560059 68.728287 1265.689941 72.045174 2166.360107 76.484573 1726.839966 80.935837 1329.829956 83.29023 1570.300049 92.553749 2486.090088 98.047409 1737.280029 98.231216 1681.890015 106.065498 4696.419922 118.065163 1789.76001 119.04673 1403.060059 129.07016 1940.859985 130.065353 2296.419922 142.065216 12551.160156 143.073166 9850.959961 144.08078 36294.039062 156.080734 32824.019531 158.096283 2393.080078 160.096756 1992.359985 161.107849 2101.120117 166.17598 1630.23999 173.10817 1682.339966 184.07576 5882.129883 185.070862 1698.969971 186.077042 1820.130005 186.091415 8576.469727 187.123077 2554.070068 216.101822 100776.96875 218.117767 15381.589844 232.116714 7271.080078 261.15976 181976.0625 289.154633 55417.21875 289.181396 999.73999 300.048645 1564.069946 335.196228 138694.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016293303 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=VZUIYHVPODNAGB-WFASDCNBSA-N PUBMED=AP_192.mzML:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293303 SCANS=11041 50.342319 1296.859985 50.392879 1129.130005 59.886452 1476.319946 61.91116 1349.439941 76.641273 1339.449951 77.017303 1588.650024 82.960258 1385.280029 86.097183 19109.480469 90.977814 1645.73999 93.070107 2880.580078 99.037239 1583.400024 101.081444 1688.75 103.054543 6189.689941 105.070381 3477.02002 115.345284 1567.849976 119.073624 7201.970215 120.081093 96157.328125 131.085541 3594.659912 132.101715 2156.959961 146.059998 9278.179688 148.112061 32099.990234 157.512436 1483.310059 158.117508 2815.060059 164.070862 7099.609863 190.816574 1366.439941 192.101944 148641.9375 220.098297 4079.110107 259.506531 1586.319946 260.361389 1707.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016293305 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_192.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293305 SCANS=11042 51.180321 1203.280029 56.047729 1287.25 61.011478 2276.820068 92.553551 2907.350098 93.070084 1956.77002 103.054626 4861.129883 105.070381 1853.349976 106.231293 1865.900024 109.828011 1270.290039 116.034401 1967.5 119.073372 4452.580078 120.08107 73611.078125 128.070892 3813.820068 131.085693 3690.47998 142.64299 1407.310059 146.060226 12711.990234 148.112152 25650.339844 159.577591 1334.829956 164.070267 4544.390137 176.074158 8445.349609 192.101944 111129.703125 307.129578 9401.969727 343.041077 1880.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016293307 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-8(2)13(19-12(21)4-9(3)20)14(22)18-11(15(23)24)5-10-6-16-7-17-10/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,13-/m0/s1 INCHIAUX=OAVZKGBSGOAIKU-PAJVWHMTSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293307 SCANS=11043 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293309 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293309 SCANS=11044 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293311 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293311 SCANS=11045 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293313 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293313 SCANS=11046 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293315 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293315 SCANS=11047 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293317 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293317 SCANS=11048 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293319 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293319 SCANS=11049 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293321 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-KBPBESRZSA-N PUBMED=AP_192.mzML:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293321 SCANS=11050 53.420292 1286.130005 61.876049 1358.949951 81.298279 1413.790039 84.044991 5864.939941 84.102829 1412.609985 90.204353 1353.030029 91.05455 2079.360107 93.070213 2883.699951 93.171181 1486.400024 102.055328 4171.390137 103.054749 7402.310059 105.070213 4314.970215 119.073448 9464.179688 120.08107 111529.671875 128.070694 4497.689941 130.049881 4675.790039 131.085449 3994.649902 134.857483 1530.27002 136.635178 1733.22998 146.059921 17265.890625 148.060211 8374.900391 148.112091 34152.289062 155.20166 1437.410034 156.065659 3764.550049 164.070267 4794.970215 174.075943 3577.360107 175.746063 1685.140015 192.101883 160313.953125 220.096863 4477.700195 263.50885 1624.589966 339.173431 1750.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016293323 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293323 SCANS=11051 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293325 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293325 SCANS=11052 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293327 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m1/s1 INCHIAUX=DZINWGLRPXDWIR-BRFYHDHCSA-N PUBMED=AP_192.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293327 SCANS=11053 53.372139 1027.670044 58.99588 1403.800049 74.006607 15247.070312 76.022179 4515.77002 102.001289 11817.80957 102.037483 3266.379883 114.055061 1523.060059 115.545731 1470.02002 117.995796 1438.130005 118.854607 1278.329956 130.031616 1234.369995 130.065308 10094.0 132.044464 8699.820312 139.610321 1254.390015 146.027069 44745.25 146.059464 1963.030029 147.057907 6342.890137 148.042526 12145.900391 156.080704 3862.629883 157.075592 3455.23999 158.06012 14070.459961 159.091858 1368.189941 160.133011 2895.469971 174.022141 6234.02002 174.091339 8533.25 175.053757 1707.920044 175.086456 15579.639648 201.065948 5870.629883 202.0858 9388.620117 220.063721 83266.273438 247.107727 3195.02002 248.128479 10724.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016293329 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_192.mzML:scan:3288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293329 SCANS=11054 50.563351 1092.26001 59.596958 1406.27002 64.86042 1204.410034 73.533081 1336.079956 75.754997 1322.060059 76.003036 1247.869995 83.049583 4053.540039 89.039253 4040.290039 92.04985 1761.369995 92.554222 2687.72998 116.049629 5193.700195 118.06601 3228.300049 129.046829 1439.569946 132.043045 1506.280029 134.060303 5001.109863 144.044525 50832.03125 149.047211 2203.629883 162.054916 8433.80957 178.146927 1716.430054 181.064957 1520.589966 188.034241 221073.796875 216.065552 68792.296875 216.086426 3383.959961 239.701828 1506.599976 333.238831 1949.859985 347.155609 1515.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293331 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-AWAZDUCLSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293331 SCANS=11055 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293333 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25+,27-/m1/s1 INCHIAUX=GHJAVEOAJPIQCK-OWUIDRKTSA-N PUBMED=AP_192.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293333 SCANS=11056 50.086269 1391.26001 55.055111 3229.22998 67.055054 2192.969971 69.070831 1704.719971 72.045181 18959.830078 79.055061 2298.23999 81.070473 6727.129883 83.049751 4792.799805 83.086197 4240.319824 90.194054 2297.629883 91.054932 3769.590088 92.546822 3692.919922 93.070488 5468.25 95.085953 9962.379883 97.101303 2393.120117 100.07663 2553.560059 102.128143 8585.30957 105.070297 8943.780273 107.085953 15209.030273 109.101357 7722.620117 111.074371 1684.140015 114.091988 3794.889893 119.085991 10879.610352 121.101471 8726.870117 121.861633 1976.390015 128.070541 2074.389893 128.107254 57796.679688 131.085281 5357.680176 133.101166 9956.370117 135.117142 14012.860352 142.122665 8290.80957 145.101395 6929.919922 147.116898 13978.209961 149.132721 12348.620117 154.122955 4714.600098 156.138412 5728.140137 157.101456 2330.52002 158.074463 1819.140015 159.117188 8579.179688 161.132553 13848.299805 168.138397 7716.620117 170.154022 4619.709961 173.132599 6227.790039 175.148621 8922.120117 177.127579 4677.810059 177.163589 1883.569946 180.13797 4922.709961 182.153793 6825.470215 185.133118 5750.080078 187.148544 5248.279785 189.163406 3039.659912 194.153946 4967.390137 196.170334 3773.02002 201.164169 12361.580078 203.142929 2955.379883 203.179443 4388.660156 208.169067 4418.799805 211.148468 2219.929932 213.164459 2305.219971 215.179489 18810.210938 220.169357 2887.209961 222.185059 10761.519531 229.158585 5178.509766 229.195084 6514.410156 231.176483 2457.850098 236.201294 5841.629883 243.210724 5204.490234 248.201401 4107.939941 250.216202 5062.169922 257.188263 2096.27002 262.216797 2653.330078 265.251984 8582.860352 274.215332 9173.450195 276.233215 7540.509766 278.247772 2360.719971 297.256775 7415.120117 302.246948 2337.350098 321.257996 8000.040039 325.979858 2008.98999 339.267853 17142.570312 384.32608 447791.84375 430.331512 83629.140625 448.342102 51645.488281 493.313995 3723.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016293335 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25+,27-/m1/s1 INCHIAUX=GHJAVEOAJPIQCK-OWUIDRKTSA-N PUBMED=AP_192.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293335 SCANS=11057 56.09494 1485.910034 56.097752 1769.550049 56.687321 1663.959961 58.760689 1642.390015 59.03038 1406.430054 64.470917 1910.150024 72.045242 17704.539062 79.054916 1852.430054 81.070358 3731.389893 87.785698 1804.640015 88.394737 1695.640015 91.054741 3372.919922 93.070351 8189.47998 95.086128 7167.47998 101.166786 1682.459961 101.500992 1873.02002 105.070389 9208.040039 107.085854 11598.25 109.101639 5670.930176 114.09169 3637.199951 118.902634 1736.5 119.085953 12497.330078 121.101471 11641.919922 128.107208 53714.488281 131.085724 4492.680176 133.101288 14486.120117 135.080063 1884.680054 135.116898 13221.019531 142.122482 10401.169922 145.101456 7942.600098 147.117065 13881.860352 149.132462 8777.530273 154.122452 7028.669922 156.138214 4312.470215 159.116806 9057.679688 161.132019 15211.769531 163.148483 4757.490234 168.138626 6678.810059 170.154007 7268.180176 173.132828 7001.919922 175.148376 4566.910156 177.127853 6010.689941 180.137939 3274.689941 182.153885 7449.439941 184.17038 2171.620117 187.148727 5088.220215 189.1633 4080.350098 194.153931 3579.399902 196.169418 5488.779785 201.163925 8389.200195 203.143646 2822.389893 203.178757 2912.97998 208.169495 5142.0 209.608521 2080.310059 211.148499 4093.280029 213.165253 2028.099976 215.179214 19073.289062 217.159332 2349.25 217.196228 2415.100098 219.963867 2178.669922 222.18602 9517.240234 227.179779 3597.919922 229.159653 4301.209961 229.194992 7085.600098 231.172897 3322.169922 234.184937 3101.02002 236.201416 7020.049805 243.211746 5542.890137 248.201385 5706.990234 250.216476 5285.839844 251.200912 3055.699951 257.187714 2339.73999 262.216736 3794.899902 274.2164 6199.970215 276.232147 8362.669922 288.231659 5242.009766 290.247223 4510.509766 297.256683 4278.310059 302.249451 2736.649902 321.258881 6870.27002 339.269196 15327.219727 384.325989 390656.28125 402.336731 147743.265625 448.343353 5958.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016293337 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293337 SCANS=11058 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293340 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293340 SCANS=11059 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293341 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14+/m0/s1 INCHIAUX=USFOCSCVLYKCFW-PUWCWTCHSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293341 SCANS=11060 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293343 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)16-8-14(21)17-12(15(22)23)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,20)(H,17,21)(H,22,23)/t9?,12-/m0/s1 INCHIAUX=PCVNIPLUTWYCJS-ACGXKRRESA-N PUBMED=AP_192.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293343 SCANS=11061 51.180321 1203.280029 56.047729 1287.25 61.011478 2276.820068 92.553551 2907.350098 93.070084 1956.77002 103.054626 4861.129883 105.070381 1853.349976 106.231293 1865.900024 109.828011 1270.290039 116.034401 1967.5 119.073372 4452.580078 120.08107 73611.078125 128.070892 3813.820068 131.085693 3690.47998 142.64299 1407.310059 146.060226 12711.990234 148.112152 25650.339844 159.577591 1334.829956 164.070267 4544.390137 176.074158 8445.349609 192.101944 111129.703125 307.129578 9401.969727 343.041077 1880.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016293345 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-threonine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(17)13-6-9(16)14-10(8(3)15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10+/m1/s1 INCHIAUX=WZHLMNDYSCJXMK-VWHDNNRLSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293345 SCANS=11062 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293347 PEPMASS=376.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PKQFSEAAESCZTD-HOTGVXAUSA-N PUBMED=AP_192.mzML:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293347 SCANS=11063 50.88163 1129.650024 67.127151 1298.839966 72.081497 1832.900024 81.101837 1343.599976 105.090179 1610.920044 105.384438 1581.22998 105.414902 1544.349976 130.065338 11381.900391 132.080795 27339.039062 142.065186 2522.909912 144.081589 3141.25 158.083466 7818.350098 159.091782 31732.910156 160.075745 3581.590088 160.112686 2163.790039 170.059845 4783.97998 174.187851 1529.459961 185.054276 2347.429932 185.070969 47358.910156 187.581985 1744.219971 203.080917 13145.400391 224.446472 2023.280029 231.112671 128397.710938 259.107483 18726.279297 287.137268 1649.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016293349 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)19-12(3)17(23)20-15(18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=QIFMMMQOWAMFTO-LBBQAWJBSA-N PUBMED=AP_192.mzML:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293349 SCANS=11064 50.342319 1296.859985 50.392879 1129.130005 59.886452 1476.319946 61.91116 1349.439941 76.641273 1339.449951 77.017303 1588.650024 82.960258 1385.280029 86.097183 19109.480469 90.977814 1645.73999 93.070107 2880.580078 99.037239 1583.400024 101.081444 1688.75 103.054543 6189.689941 105.070381 3477.02002 115.345284 1567.849976 119.073624 7201.970215 120.081093 96157.328125 131.085541 3594.659912 132.101715 2156.959961 146.059998 9278.179688 148.112061 32099.990234 157.512436 1483.310059 158.117508 2815.060059 164.070862 7099.609863 190.816574 1366.439941 192.101944 148641.9375 220.098297 4079.110107 259.506531 1586.319946 260.361389 1707.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016293351 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O6/c1-9(2)15(22)19-14(10(3)20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h4-7,10,13-14,20-21H,1,8H2,2-3H3,(H,18,23)(H,19,22)(H,24,25)/t10-,13+,14+/m1/s1 INCHIAUX=GGJGWFAPPRNKDG-SWHYSGLUSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293351 SCANS=11065 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293353 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)41-36(4)39(44)42-38(40(45)46)35(3)6-2/h35-36,38H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ULDGKKHTQVDCAD-LYDQXETESA-N PUBMED=AP_192.mzML:scan:3783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293353 SCANS=11066 51.992828 1874.410034 55.055191 2547.139893 55.847301 1910.5 67.776123 1948.829956 69.070549 4705.330078 72.045212 34892.628906 73.5261 1948.0 81.070412 4570.470215 83.086197 5370.169922 95.086067 6765.910156 97.101593 2544.679932 100.076012 2415.080078 101.168877 2155.800049 109.101532 5391.910156 114.091522 12058.370117 128.107071 9461.240234 142.123291 7501.810059 154.122559 2293.370117 156.13855 7171.359863 168.193604 1946.410034 170.153748 5380.859863 184.1698 4554.660156 193.048279 2113.209961 198.186554 3565.76001 212.200958 2653.850098 308.294678 230045.1875 415.12915 2596.129883 579.496338 2216.0 END IONS BEGIN IONS TITLE=CCMSLIB00016293355 PEPMASS=323.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H18N2O6/c1-8(15(22)23)16-14(21)12(17-13(20)9(2)18)7-10-3-5-11(19)6-4-10/h3-6,8,12,19H,7H2,1-2H3,(H,16,21)(H,17,20)(H,22,23)/t8-,12-/m0/s1 INCHIAUX=AURANYQQVYODKS-UFBFGSQYSA-N PUBMED=AP_192.mzML:scan:3249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293355 SCANS=11067 56.260208 2029.069946 56.305489 1787.76001 65.039467 6681.25 77.039574 2359.560059 89.039093 44689.0 90.01178 1926.920044 92.050171 10984.900391 93.912827 2309.189941 95.049583 9189.370117 97.369743 2173.219971 105.04528 3399.469971 116.049797 58510.089844 118.065407 34874.808594 121.67395 2174.409912 131.036758 12718.490234 132.044479 9808.080078 134.060196 46842.269531 144.044495 554885.125 149.047028 21558.789062 162.054962 81340.09375 162.068558 4287.02002 188.034256 1902687.25 206.044922 4204.189941 216.065521 534620.4375 229.060654 11081.969727 300.382202 2335.070068 302.223358 2428.939941 323.254486 7779.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016293357 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-alanine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(14-9(15)5-6-19-4)11(16)13-8(3)12(17)18/h7-8,10H,5-6H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=HVIIAXAWJSMDML-WPRPVWTQSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293357 SCANS=11068 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293359 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-valine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(12(18)19)14-11(17)8(4)13-9(16)5-7(3)15/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=BIABWHFJTXLYHB-CFGJQEBVSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293359 SCANS=11069 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293361 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293361 SCANS=11070 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293363 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293363 SCANS=11071 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293365 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=RXAYUNVPODXIGI-VHSXEESVSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293365 SCANS=11072 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293368 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11+/m1/s1 INCHIAUX=DGMDSOCJUXXXDX-WUIGSMQYSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293368 SCANS=11073 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293370 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)19-12(7-20)14(22)18-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,12+/m0/s1 INCHIAUX=QQCTWOQBVIVGGG-CLGJWYQZSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293370 SCANS=11074 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293371 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-alanine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-IUCAKERBSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293371 SCANS=11075 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293373 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=AIPNZTFXTDZEHB-KOLCDFICSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293373 SCANS=11076 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293375 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-isoleucine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(18)19)14-10(17)6-13-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8?,11-/m0/s1 INCHIAUX=FGDHJGKQQIXKAC-OIWJFHFHSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293375 SCANS=11077 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293377 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-12(7-20)14(22)19-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=VCOSUBXSEUOXQS-WEBCLNCGSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293377 SCANS=11078 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293379 PEPMASS=444.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-glutamine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-18(26)21(29)25-19(27)15-14-17(23)20(28)24-16(2)22(30)31/h16-18,26H,3-15,23H2,1-2H3,(H,24,28)(H,30,31)(H,25,27,29)/t16-,17-,18?/m0/s1 INCHIAUX=ZXPOKJIIAWKWPD-UBFHEZILSA-N PUBMED=AP_192.mzML:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293379 SCANS=11079 55.43359 1542.76001 57.07077 4479.950195 60.270111 1555.869995 63.272171 1378.98999 70.065689 2152.77002 81.070663 1631.140015 83.086197 2345.310059 89.060303 2009.869995 91.769707 1619.72998 92.546654 2942.570068 92.7033 1682.609985 101.096542 5596.009766 116.071091 6875.27002 118.656067 1613.719971 121.065117 3902.77002 123.117149 1971.790039 147.079681 1751.079956 165.090637 1838.26001 199.073166 16132.650391 214.589539 2701.899902 279.649292 1626.859985 285.157562 1686.27002 296.487793 1981.540039 297.550873 1831.329956 299.160919 8053.680176 315.181274 6400.470215 381.319397 6047.259766 397.272522 1984.599976 398.274902 64036.320312 398.326538 3583.870117 399.247253 2066.969971 432.654724 1703.180054 444.28125 62006.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016293381 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293381 SCANS=11080 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293383 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293383 SCANS=11081 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293385 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)14-10(7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=WEPATOKMELUEIQ-WEDXCCLWSA-N PUBMED=AP_192.mzML:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293385 SCANS=11082 56.038219 1294.560059 57.299389 1065.599976 59.649761 1243.459961 62.101231 1300.97998 66.096512 1124.050049 84.08139 22491.599609 87.044708 1252.0 100.076141 5905.140137 112.112267 4409.399902 118.065559 2562.159912 127.086723 8578.860352 128.070801 28885.490234 130.065308 9869.150391 132.080765 6596.609863 134.114471 1508.920044 142.065186 3084.699951 144.080933 4301.740234 145.047516 1261.76001 146.060059 18864.160156 153.066055 4383.910156 156.101913 78966.601562 159.091675 46387.308594 161.059265 2331.919922 170.059891 5160.580078 179.132645 1379.969971 187.086044 2074.060059 188.070572 45948.828125 199.108215 2839.419922 205.08017 1672.439941 205.096725 10281.820312 213.101974 4394.259766 227.119278 2215.449951 245.128967 23121.710938 259.105927 1523.790039 291.127106 1717.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016293387 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-proline (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=OVTVHEXOMGMSRN-UWVGGRQHSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293387 SCANS=11083 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293389 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h5,7-10,13,15H,3-4,6,11-12H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RAIKEOJFLVOEES-ZFWWWQNUSA-N PUBMED=AP_192.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293389 SCANS=11084 54.176861 1161.439941 68.384933 1303.560059 68.728287 1265.689941 72.045174 2166.360107 76.484573 1726.839966 80.935837 1329.829956 83.29023 1570.300049 92.553749 2486.090088 98.047409 1737.280029 98.231216 1681.890015 106.065498 4696.419922 118.065163 1789.76001 119.04673 1403.060059 129.07016 1940.859985 130.065353 2296.419922 142.065216 12551.160156 143.073166 9850.959961 144.08078 36294.039062 156.080734 32824.019531 158.096283 2393.080078 160.096756 1992.359985 161.107849 2101.120117 166.17598 1630.23999 173.10817 1682.339966 184.07576 5882.129883 185.070862 1698.969971 186.077042 1820.130005 186.091415 8576.469727 187.123077 2554.070068 216.101822 100776.96875 218.117767 15381.589844 232.116714 7271.080078 261.15976 181976.0625 289.154633 55417.21875 289.181396 999.73999 300.048645 1564.069946 335.196228 138694.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016293391 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14+/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-UONOGXRCSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293391 SCANS=11085 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293393 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14+/m0/s1 INCHIAUX=VHNPSFJPERVJMR-KCGOBWAISA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293393 SCANS=11086 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293395 PEPMASS=321.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_192.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293395 SCANS=11087 54.107651 1289.27002 58.99091 1239.01001 63.070831 1412.180054 82.29068 1312.839966 82.405006 1190.689941 106.06575 1995.48999 136.08815 1429.530029 142.064911 3233.820068 143.072906 4039.810059 144.080856 12804.700195 156.081009 15880.480469 158.096054 2278.01001 186.090881 4129.720215 187.123398 1532.550049 202.086243 41072.050781 204.102097 6297.160156 247.144119 91163.09375 275.139008 26746.849609 321.180847 80626.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016293397 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293397 SCANS=11088 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293400 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293400 SCANS=11089 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293402 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)18-13(16(22)17-11-15(20)21)10-12-7-5-4-6-8-12/h2,4-8,13H,1,3,9-11H2,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=BJFARQUNKKOTRL-ZDUSSCGKSA-N PUBMED=AP_192.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293402 SCANS=11090 59.05378 1313.050049 68.451622 1377.430054 71.881737 1338.050049 77.57811 1457.469971 90.977203 2599.219971 117.057564 2400.919922 118.065277 3146.320068 130.065308 17894.369141 132.080856 56224.371094 139.108109 1447.23999 142.065033 8883.139648 143.063293 1384.530029 143.073074 8162.950195 144.080811 10524.349609 145.792648 1487.219971 146.060425 3975.169922 147.993805 1521.0 157.075958 4547.439941 158.083832 14987.110352 159.09169 68035.976562 160.075485 5890.040039 160.112396 2573.399902 167.060608 3888.149902 169.076111 1915.5 170.060165 13907.790039 174.091278 9607.900391 185.070908 114272.390625 185.703125 1724.880005 187.123703 2362.899902 188.071045 3560.969971 202.073242 1573.329956 203.081467 27570.640625 216.101883 27750.150391 231.112701 202391.234375 259.107483 16327.349609 305.14978 2137.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016293404 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)11-6(3)9(15)12-7(4-13)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,14)(H,12,15)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=SOHVTLRQECFXBN-BQBZGAKWSA-N PUBMED=AP_192.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293404 SCANS=11091 64.015228 1000.200012 68.292679 1104.01001 70.066032 6299.009766 86.097099 41278.800781 92.547043 1410.089966 98.097214 1280.589966 102.055412 4589.040039 102.732933 1312.530029 107.2314 1179.790039 116.070938 10560.0 125.070999 4735.52002 129.644577 1314.640015 132.102158 3920.129883 135.815125 1423.48999 142.086594 18355.679688 153.06427 1453.01001 155.532501 1232.329956 157.07576 2682.320068 171.076233 2107.120117 181.060211 1629.47998 185.070663 5382.870117 199.071167 2280.610107 213.065506 3220.600098 245.092514 4511.560059 245.186264 3570.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016293406 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293406 SCANS=11092 51.180321 1203.280029 56.047729 1287.25 61.011478 2276.820068 92.553551 2907.350098 93.070084 1956.77002 103.054626 4861.129883 105.070381 1853.349976 106.231293 1865.900024 109.828011 1270.290039 116.034401 1967.5 119.073372 4452.580078 120.08107 73611.078125 128.070892 3813.820068 131.085693 3690.47998 142.64299 1407.310059 146.060226 12711.990234 148.112152 25650.339844 159.577591 1334.829956 164.070267 4544.390137 176.074158 8445.349609 192.101944 111129.703125 307.129578 9401.969727 343.041077 1880.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016293408 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=NWDFIPOJZGNTPY-DQRKKKBRSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293408 SCANS=11093 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293410 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-DQRKKKBRSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293410 SCANS=11094 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293412 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-leucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AHWGTURAFDABRZ-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293412 SCANS=11095 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293414 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GVBSDQLAATXTIO-CFGJQEBVSA-N PUBMED=AP_192.mzML:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293414 SCANS=11096 56.038219 1294.560059 57.299389 1065.599976 59.649761 1243.459961 62.101231 1300.97998 66.096512 1124.050049 84.08139 22491.599609 87.044708 1252.0 100.076141 5905.140137 112.112267 4409.399902 118.065559 2562.159912 127.086723 8578.860352 128.070801 28885.490234 130.065308 9869.150391 132.080765 6596.609863 134.114471 1508.920044 142.065186 3084.699951 144.080933 4301.740234 145.047516 1261.76001 146.060059 18864.160156 153.066055 4383.910156 156.101913 78966.601562 159.091675 46387.308594 161.059265 2331.919922 170.059891 5160.580078 179.132645 1379.969971 187.086044 2074.060059 188.070572 45948.828125 199.108215 2839.419922 205.08017 1672.439941 205.096725 10281.820312 213.101974 4394.259766 227.119278 2215.449951 245.128967 23121.710938 259.105927 1523.790039 291.127106 1717.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016293416 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)31-22-19-20-26(31)28(33)30-25(29(34)35)23-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,33)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=RBEWSPQDXPDFPR-MRMKNCAQSA-N PUBMED=AP_192.mzML:scan:3330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293416 SCANS=11097 50.086269 1391.26001 55.055111 3229.22998 67.055054 2192.969971 69.070831 1704.719971 72.045181 18959.830078 79.055061 2298.23999 81.070473 6727.129883 83.049751 4792.799805 83.086197 4240.319824 90.194054 2297.629883 91.054932 3769.590088 92.546822 3692.919922 93.070488 5468.25 95.085953 9962.379883 97.101303 2393.120117 100.07663 2553.560059 102.128143 8585.30957 105.070297 8943.780273 107.085953 15209.030273 109.101357 7722.620117 111.074371 1684.140015 114.091988 3794.889893 119.085991 10879.610352 121.101471 8726.870117 121.861633 1976.390015 128.070541 2074.389893 128.107254 57796.679688 131.085281 5357.680176 133.101166 9956.370117 135.117142 14012.860352 142.122665 8290.80957 145.101395 6929.919922 147.116898 13978.209961 149.132721 12348.620117 154.122955 4714.600098 156.138412 5728.140137 157.101456 2330.52002 158.074463 1819.140015 159.117188 8579.179688 161.132553 13848.299805 168.138397 7716.620117 170.154022 4619.709961 173.132599 6227.790039 175.148621 8922.120117 177.127579 4677.810059 177.163589 1883.569946 180.13797 4922.709961 182.153793 6825.470215 185.133118 5750.080078 187.148544 5248.279785 189.163406 3039.659912 194.153946 4967.390137 196.170334 3773.02002 201.164169 12361.580078 203.142929 2955.379883 203.179443 4388.660156 208.169067 4418.799805 211.148468 2219.929932 213.164459 2305.219971 215.179489 18810.210938 220.169357 2887.209961 222.185059 10761.519531 229.158585 5178.509766 229.195084 6514.410156 231.176483 2457.850098 236.201294 5841.629883 243.210724 5204.490234 248.201401 4107.939941 250.216202 5062.169922 257.188263 2096.27002 262.216797 2653.330078 265.251984 8582.860352 274.215332 9173.450195 276.233215 7540.509766 278.247772 2360.719971 297.256775 7415.120117 302.246948 2337.350098 321.257996 8000.040039 325.979858 2008.98999 339.267853 17142.570312 384.32608 447791.84375 430.331512 83629.140625 448.342102 51645.488281 493.313995 3723.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016293418 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)31-22-19-20-26(31)28(33)30-25(29(34)35)23-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,33)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=RBEWSPQDXPDFPR-MRMKNCAQSA-N PUBMED=AP_192.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293418 SCANS=11098 56.09494 1485.910034 56.097752 1769.550049 56.687321 1663.959961 58.760689 1642.390015 59.03038 1406.430054 64.470917 1910.150024 72.045242 17704.539062 79.054916 1852.430054 81.070358 3731.389893 87.785698 1804.640015 88.394737 1695.640015 91.054741 3372.919922 93.070351 8189.47998 95.086128 7167.47998 101.166786 1682.459961 101.500992 1873.02002 105.070389 9208.040039 107.085854 11598.25 109.101639 5670.930176 114.09169 3637.199951 118.902634 1736.5 119.085953 12497.330078 121.101471 11641.919922 128.107208 53714.488281 131.085724 4492.680176 133.101288 14486.120117 135.080063 1884.680054 135.116898 13221.019531 142.122482 10401.169922 145.101456 7942.600098 147.117065 13881.860352 149.132462 8777.530273 154.122452 7028.669922 156.138214 4312.470215 159.116806 9057.679688 161.132019 15211.769531 163.148483 4757.490234 168.138626 6678.810059 170.154007 7268.180176 173.132828 7001.919922 175.148376 4566.910156 177.127853 6010.689941 180.137939 3274.689941 182.153885 7449.439941 184.17038 2171.620117 187.148727 5088.220215 189.1633 4080.350098 194.153931 3579.399902 196.169418 5488.779785 201.163925 8389.200195 203.143646 2822.389893 203.178757 2912.97998 208.169495 5142.0 209.608521 2080.310059 211.148499 4093.280029 213.165253 2028.099976 215.179214 19073.289062 217.159332 2349.25 217.196228 2415.100098 219.963867 2178.669922 222.18602 9517.240234 227.179779 3597.919922 229.159653 4301.209961 229.194992 7085.600098 231.172897 3322.169922 234.184937 3101.02002 236.201416 7020.049805 243.211746 5542.890137 248.201385 5706.990234 250.216476 5285.839844 251.200912 3055.699951 257.187714 2339.73999 262.216736 3794.899902 274.2164 6199.970215 276.232147 8362.669922 288.231659 5242.009766 290.247223 4510.509766 297.256683 4278.310059 302.249451 2736.649902 321.258881 6870.27002 339.269196 15327.219727 384.325989 390656.28125 402.336731 147743.265625 448.343353 5958.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016293420 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)19-14(10-13-8-5-4-6-9-13)17(23)20-15(11-21)18(24)25/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=TUHGPGNJDJOOPN-ZRNAQANOSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293420 SCANS=11099 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016293422 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-6(13)3-4-8(14)12-7(2)10(17)11-5-9(15)16/h7H,3-5H2,1-2H3,(H,11,17)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=GKPBOUTXBHJFAY-ZETCQYMHSA-N PUBMED=AP_192.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293422 SCANS=11100 64.015228 1000.200012 68.292679 1104.01001 70.066032 6299.009766 86.097099 41278.800781 92.547043 1410.089966 98.097214 1280.589966 102.055412 4589.040039 102.732933 1312.530029 107.2314 1179.790039 116.070938 10560.0 125.070999 4735.52002 129.644577 1314.640015 132.102158 3920.129883 135.815125 1423.48999 142.086594 18355.679688 153.06427 1453.01001 155.532501 1232.329956 157.07576 2682.320068 171.076233 2107.120117 181.060211 1629.47998 185.070663 5382.870117 199.071167 2280.610107 213.065506 3220.600098 245.092514 4511.560059 245.186264 3570.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016293424 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=YAPYTQOOOFYAGD-IYZHVSIOSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293424 SCANS=11101 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293426 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293426 SCANS=11102 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293428 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293428 SCANS=11103 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293430 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)17-11-15(20)18-13(16(21)22)10-12-7-5-4-6-8-12/h2,4-8,13H,1,3,9-11H2,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=KJSVTVJVHQOJLU-ZDUSSCGKSA-N PUBMED=AP_192.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293430 SCANS=11104 59.05378 1313.050049 68.451622 1377.430054 71.881737 1338.050049 77.57811 1457.469971 90.977203 2599.219971 117.057564 2400.919922 118.065277 3146.320068 130.065308 17894.369141 132.080856 56224.371094 139.108109 1447.23999 142.065033 8883.139648 143.063293 1384.530029 143.073074 8162.950195 144.080811 10524.349609 145.792648 1487.219971 146.060425 3975.169922 147.993805 1521.0 157.075958 4547.439941 158.083832 14987.110352 159.09169 68035.976562 160.075485 5890.040039 160.112396 2573.399902 167.060608 3888.149902 169.076111 1915.5 170.060165 13907.790039 174.091278 9607.900391 185.070908 114272.390625 185.703125 1724.880005 187.123703 2362.899902 188.071045 3560.969971 202.073242 1573.329956 203.081467 27570.640625 216.101883 27750.150391 231.112701 202391.234375 259.107483 16327.349609 305.14978 2137.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016293432 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H24N4O5/c1-8(2)4-12(21)19-13(9(3)20)14(22)18-11(15(23)24)5-10-6-16-7-17-10/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9-,11+,13+/m1/s1 INCHIAUX=PHWOPADBPGJPOR-CDMKHQONSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293432 SCANS=11105 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293434 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)9(16)12-8(6(3)13)10(17)11-4-7(14)15/h6,8,13H,1,4H2,2-3H3,(H,11,17)(H,12,16)(H,14,15)/t6-,8+/m1/s1 INCHIAUX=UBICECIECBJDOH-SVRRBLITSA-N PUBMED=AP_192.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293434 SCANS=11106 64.015228 1000.200012 68.292679 1104.01001 70.066032 6299.009766 86.097099 41278.800781 92.547043 1410.089966 98.097214 1280.589966 102.055412 4589.040039 102.732933 1312.530029 107.2314 1179.790039 116.070938 10560.0 125.070999 4735.52002 129.644577 1314.640015 132.102158 3920.129883 135.815125 1423.48999 142.086594 18355.679688 153.06427 1453.01001 155.532501 1232.329956 157.07576 2682.320068 171.076233 2107.120117 181.060211 1629.47998 185.070663 5382.870117 199.071167 2280.610107 213.065506 3220.600098 245.092514 4511.560059 245.186264 3570.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016293436 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-13(9-11-5-7-12(21)8-6-11)16(23)19-14(10-20)17(24)25/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14-/m0/s1 INCHIAUX=GXBJPEZHFIQLSU-NVFZZLLCSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293436 SCANS=11107 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293438 PEPMASS=361.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_L-proline (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H24N2O5/c1-2-3-6-17(23)20-15(12-13-7-9-14(22)10-8-13)18(24)21-11-4-5-16(21)19(25)26/h2,7-10,15-16,22H,1,3-6,11-12H2,(H,20,23)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=NJTXTJHJGDXXLX-HOTGVXAUSA-N PUBMED=AP_192.mzML:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293438 SCANS=11108 57.351791 1237.609985 59.83173 1075.73999 79.61364 1545.849976 99.146591 1786.140015 100.109253 1452.930054 105.033943 32065.509766 106.037247 15189.620117 144.044815 3303.199951 163.075378 43575.28125 164.078751 42178.019531 188.03389 11084.830078 216.065643 4016.429932 342.347137 1511.47998 361.233215 5242.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293440 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293440 SCANS=11109 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293441 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293441 SCANS=11110 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293444 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293444 SCANS=11111 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293446 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293446 SCANS=11112 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293448 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293448 SCANS=11113 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293450 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293450 SCANS=11114 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293451 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293451 SCANS=11115 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293453 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293453 SCANS=11116 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293455 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293455 SCANS=11117 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293457 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293457 SCANS=11118 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293460 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-12(2)16(20-15(21)9-10-25-3)17(22)19-14(18(23)24)11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=JZIXSVLNBFXGFL-HOCLYGCPSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293460 SCANS=11119 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016293461 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293461 SCANS=11120 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293464 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293464 SCANS=11121 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293466 PEPMASS=361.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_L-proline (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H24N2O5/c1-2-3-6-17(23)20-15(12-13-7-9-14(22)10-8-13)18(24)21-11-4-5-16(21)19(25)26/h3,6-10,15-16,22H,2,4-5,11-12H2,1H3,(H,20,23)(H,25,26)/b6-3+/t15-,16-/m0/s1 INCHIAUX=WREAPWKMHHYJRN-NEBFAKBJSA-N PUBMED=AP_192.mzML:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293466 SCANS=11122 57.351791 1237.609985 59.83173 1075.73999 79.61364 1545.849976 99.146591 1786.140015 100.109253 1452.930054 105.033943 32065.509766 106.037247 15189.620117 144.044815 3303.199951 163.075378 43575.28125 164.078751 42178.019531 188.03389 11084.830078 216.065643 4016.429932 342.347137 1511.47998 361.233215 5242.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293468 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36+,38-/m1/s1 INCHIAUX=ZXBDGIHUKOUKSQ-KAVYFVQBSA-N PUBMED=AP_192.mzML:scan:3783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293468 SCANS=11123 51.992828 1874.410034 55.055191 2547.139893 55.847301 1910.5 67.776123 1948.829956 69.070549 4705.330078 72.045212 34892.628906 73.5261 1948.0 81.070412 4570.470215 83.086197 5370.169922 95.086067 6765.910156 97.101593 2544.679932 100.076012 2415.080078 101.168877 2155.800049 109.101532 5391.910156 114.091522 12058.370117 128.107071 9461.240234 142.123291 7501.810059 154.122559 2293.370117 156.13855 7171.359863 168.193604 1946.410034 170.153748 5380.859863 184.1698 4554.660156 193.048279 2113.209961 198.186554 3565.76001 212.200958 2653.850098 308.294678 230045.1875 415.12915 2596.129883 579.496338 2216.0 END IONS BEGIN IONS TITLE=CCMSLIB00016293470 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-UTLUCORTSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293470 SCANS=11124 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293472 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293472 SCANS=11125 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293474 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293474 SCANS=11126 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293476 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)19-14(9-20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/b10-3+/t13-,14+/m0/s1 INCHIAUX=RHOMKTQXGMAPDX-RACZDPBRSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293476 SCANS=11127 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293478 PEPMASS=361.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-tyrosine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C19H24N2O5/c1-4-6-16(23)21-17(12(3)5-2)18(24)20-15(19(25)26)11-13-7-9-14(22)10-8-13/h7-10,12,15,17,22H,5,11H2,1-3H3,(H,20,24)(H,21,23)(H,25,26)/t12-,15+,17-/m1/s1 INCHIAUX=LCLLVOKLHUQBQN-ISTRZQFTSA-N PUBMED=AP_192.mzML:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293478 SCANS=11128 57.351791 1237.609985 59.83173 1075.73999 79.61364 1545.849976 99.146591 1786.140015 100.109253 1452.930054 105.033943 32065.509766 106.037247 15189.620117 144.044815 3303.199951 163.075378 43575.28125 164.078751 42178.019531 188.03389 11084.830078 216.065643 4016.429932 342.347137 1511.47998 361.233215 5242.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293481 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-leucine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-7(2)4-9(12(18)19)14-11(17)6-13-10(16)5-8(3)15/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8?,9-/m0/s1 INCHIAUX=OKBZKVHDVAJSGD-GKAPJAKFSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293481 SCANS=11129 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293483 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)42-37(34-35(2)3)39(44)41-36(4)40(45)46/h35-37H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=SGXRMCACFYVAAC-BCRBLDSWSA-N PUBMED=AP_192.mzML:scan:3783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293483 SCANS=11130 51.992828 1874.410034 55.055191 2547.139893 55.847301 1910.5 67.776123 1948.829956 69.070549 4705.330078 72.045212 34892.628906 73.5261 1948.0 81.070412 4570.470215 83.086197 5370.169922 95.086067 6765.910156 97.101593 2544.679932 100.076012 2415.080078 101.168877 2155.800049 109.101532 5391.910156 114.091522 12058.370117 128.107071 9461.240234 142.123291 7501.810059 154.122559 2293.370117 156.13855 7171.359863 168.193604 1946.410034 170.153748 5380.859863 184.1698 4554.660156 193.048279 2113.209961 198.186554 3565.76001 212.200958 2653.850098 308.294678 230045.1875 415.12915 2596.129883 579.496338 2216.0 END IONS BEGIN IONS TITLE=CCMSLIB00016293485 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-N PUBMED=AP_192.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293485 SCANS=11131 54.360062 1058.27002 56.050159 5090.649902 66.486816 1479.060059 76.022141 4137.560059 84.045059 56864.210938 84.08149 1684.800049 100.039757 1749.680054 102.055458 4125.040039 112.076218 2768.449951 114.037209 2028.880005 122.027161 10527.959961 128.034485 4404.310059 128.07077 86955.078125 130.049911 12257.110352 132.011795 2666.820068 133.031204 2046.530029 142.032349 12609.990234 148.042633 14098.639648 148.059982 3685.800049 150.059311 1332.410034 156.065384 34425.460938 170.026047 2529.120117 174.07605 67733.257812 181.073074 2068.469971 182.060089 1579.52002 187.052826 2017.170044 188.037949 9624.540039 195.020981 1859.619995 202.070496 7371.870117 213.03244 12965.660156 215.048721 3360.280029 231.044296 1857.540039 233.058594 5400.0 237.063477 3985.52002 241.027802 3843.679932 241.064362 3128.360107 259.037384 2296.840088 259.074158 3524.449951 282.121063 31470.429688 287.069366 2979.850098 305.080444 5556.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016293487 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-N PUBMED=AP_192.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293487 SCANS=11132 74.006653 8072.120117 76.022179 3070.610107 80.509972 1484.969971 92.548492 1657.640015 95.33741 1329.800049 102.001213 8787.360352 102.037437 2844.27002 114.055168 1809.780029 120.082787 1359.900024 136.834946 1432.849976 142.04953 1457.560059 146.026993 24157.050781 148.042618 6664.5 158.633698 1393.640015 174.021713 3380.830078 177.033203 3065.02002 220.063522 39585.980469 220.084427 2299.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016293489 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-threonine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)13-8(5-20)11(17)14-10(7(3)15)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=RUKKNEVRQMSVOR-WEDXCCLWSA-N PUBMED=AP_192.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293489 SCANS=11133 50.75692 1013.5 54.13047 1325.660034 58.065781 1370.410034 62.79808 1171.199951 66.585938 1270.800049 76.022346 8191.97998 76.026077 1575.040039 78.173141 1134.189941 82.475807 1278.630005 86.092194 2357.280029 86.097107 31626.169922 102.000664 1341.219971 102.055382 13699.839844 104.053177 1749.219971 104.813843 1267.23999 112.52639 1262.469971 127.057648 4963.120117 132.102036 7820.430176 138.900085 1468.949951 148.042847 34806.320312 149.158524 1262.97998 158.117569 52776.21875 176.037338 3159.219971 184.591736 1520.25 216.105377 2972.129883 244.098953 1501.969971 261.12558 2468.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016293491 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=CYVRFMWBVLNUTE-AWAZDUCLSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293491 SCANS=11134 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293493 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293493 SCANS=11135 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293495 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293495 SCANS=11136 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293497 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293497 SCANS=11137 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293499 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293499 SCANS=11138 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293501 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=UAMVYLSMLKZPDR-ZJUUUORDSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293501 SCANS=11139 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293503 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293503 SCANS=11140 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293505 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293505 SCANS=11141 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293508 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293508 SCANS=11142 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293509 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_192.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293509 SCANS=11143 58.066021 2348.689941 66.342979 1187.300049 69.956871 1248.449951 72.081467 12560.379883 86.097099 8395.120117 101.228317 1332.579956 102.049004 2686.360107 102.055367 38166.929688 114.128197 3928.219971 118.086288 2893.48999 144.101883 1768.540039 148.781509 1416.380005 158.117477 174659.265625 160.043076 1355.52002 165.751328 1410.459961 186.112381 12145.209961 190.554504 1353.73999 211.143356 2720.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016293512 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(10-20)17(23)24/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=HBXXMZIJGRKNHV-RGUNJIMZSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293512 SCANS=11144 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293514 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293514 SCANS=11145 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293516 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293516 SCANS=11146 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293518 PEPMASS=444.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-alanine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-18(26)21(29)24-16(2)20(28)25-17(22(30)31)14-15-19(23)27/h16-18,26H,3-15H2,1-2H3,(H2,23,27)(H,24,29)(H,25,28)(H,30,31)/t16-,17-,18?/m0/s1 INCHIAUX=ZFMPRTRZHYIGCV-UBFHEZILSA-N PUBMED=AP_192.mzML:scan:3294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293518 SCANS=11147 55.43359 1542.76001 57.07077 4479.950195 60.270111 1555.869995 63.272171 1378.98999 70.065689 2152.77002 81.070663 1631.140015 83.086197 2345.310059 89.060303 2009.869995 91.769707 1619.72998 92.546654 2942.570068 92.7033 1682.609985 101.096542 5596.009766 116.071091 6875.27002 118.656067 1613.719971 121.065117 3902.77002 123.117149 1971.790039 147.079681 1751.079956 165.090637 1838.26001 199.073166 16132.650391 214.589539 2701.899902 279.649292 1626.859985 285.157562 1686.27002 296.487793 1981.540039 297.550873 1831.329956 299.160919 8053.680176 315.181274 6400.470215 381.319397 6047.259766 397.272522 1984.599976 398.274902 64036.320312 398.326538 3583.870117 399.247253 2066.969971 432.654724 1703.180054 444.28125 62006.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016293520 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-histidine_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H24N4O5/c1-8(2)4-12(21)18-11(5-10-6-16-7-17-10)14(22)19-13(9(3)20)15(23)24/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9-,11+,13+/m1/s1 INCHIAUX=YBPSZASSACCTHY-CDMKHQONSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293520 SCANS=11148 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293522 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-12(8-20)14(22)19-11(15(23)24)6-10-7-16-9-17-10/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=ZJSSUSSRYHJNNP-NWDGAFQWSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293522 SCANS=11149 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293524 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-12(8-20)14(22)19-11(15(23)24)6-10-7-16-9-17-10/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=ZJSSUSSRYHJNNP-RYUDHWBXSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293524 SCANS=11150 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293526 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293526 SCANS=11151 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293528 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293528 SCANS=11152 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293531 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293531 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293531 SCANS=11153 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293533 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293533 SCANS=11154 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293535 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)19-14(9-20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/b10-3+/t13-,14-/m0/s1 INCHIAUX=RHOMKTQXGMAPDX-POIIIUBBSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293535 SCANS=11155 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293536 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_glycine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)14-11(8(2)15)12(19)13-7-10(17)18/h8,11,15H,3-7H2,1-2H3,(H,13,19)(H,14,16)(H,17,18)/t8-,11+/m1/s1 INCHIAUX=XDAXXAKPABPKCD-KCJUWKMLSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293536 SCANS=11156 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293538 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)18-12(2)16(22)19-14(17(23)24)10-13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=RIUMDQHEGILAFO-JSGCOSHPSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293538 SCANS=11157 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293540 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=XVHVCKXUWMOGEA-UWVGGRQHSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293540 SCANS=11158 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293542 PEPMASS=361.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-leucine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C19H24N2O5/c1-4-5-17(23)20-15(11-13-6-8-14(22)9-7-13)18(24)21-16(19(25)26)10-12(2)3/h6-9,12,15-16,22H,10-11H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=LALANGMVCSGTRQ-HOTGVXAUSA-N PUBMED=AP_192.mzML:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293542 SCANS=11159 57.351791 1237.609985 59.83173 1075.73999 79.61364 1545.849976 99.146591 1786.140015 100.109253 1452.930054 105.033943 32065.509766 106.037247 15189.620117 144.044815 3303.199951 163.075378 43575.28125 164.078751 42178.019531 188.03389 11084.830078 216.065643 4016.429932 342.347137 1511.47998 361.233215 5242.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293544 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-12(7-20)14(22)19-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12+/m0/s1 INCHIAUX=VCOSUBXSEUOXQS-CLGJWYQZSA-N PUBMED=AP_192.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293544 SCANS=11160 58.065868 1606.22998 59.461559 1242.030029 71.24501 1272.329956 74.006653 21146.800781 79.619408 1486.459961 83.060944 2653.820068 86.097183 2580.0 90.055527 5026.220215 90.976936 1818.369995 92.017097 3874.280029 102.001381 12103.389648 102.055603 8133.970215 110.071663 89434.148438 117.995811 2506.199951 119.049004 1717.76001 120.011787 6090.180176 122.027184 2320.330078 130.086838 1757.040039 131.993668 3912.949951 136.075836 6328.100098 145.018967 1511.400024 146.027039 32698.269531 148.006378 51270.488281 148.042328 4076.300049 150.02272 2519.120117 156.076782 85429.476562 158.117676 23216.210938 164.000946 7766.02002 177.999069 22619.039062 182.09288 2160.959961 192.032959 17533.679688 194.047729 2956.860107 205.994095 3451.639893 208.096741 5647.02002 223.020264 3817.580078 249.134079 2294.860107 250.01973 2151.709961 295.142761 1833.709961 295.177124 4286.310059 341.182037 20649.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293546 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293546 SCANS=11161 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293548 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293548 SCANS=11162 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293550 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-8-12(2)16(21)20-15(11-14-9-6-5-7-10-14)17(22)19-13(3)18(23)24/h5-7,9-10,12-13,15H,4,8,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=YBCWVEIKKHWVGL-MHEXWIEDSA-N PUBMED=AP_192.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293550 SCANS=11163 54.176861 1161.439941 68.384933 1303.560059 68.728287 1265.689941 72.045174 2166.360107 76.484573 1726.839966 80.935837 1329.829956 83.29023 1570.300049 92.553749 2486.090088 98.047409 1737.280029 98.231216 1681.890015 106.065498 4696.419922 118.065163 1789.76001 119.04673 1403.060059 129.07016 1940.859985 130.065353 2296.419922 142.065216 12551.160156 143.073166 9850.959961 144.08078 36294.039062 156.080734 32824.019531 158.096283 2393.080078 160.096756 1992.359985 161.107849 2101.120117 166.17598 1630.23999 173.10817 1682.339966 184.07576 5882.129883 185.070862 1698.969971 186.077042 1820.130005 186.091415 8576.469727 187.123077 2554.070068 216.101822 100776.96875 218.117767 15381.589844 232.116714 7271.080078 261.15976 181976.0625 289.154633 55417.21875 289.181396 999.73999 300.048645 1564.069946 335.196228 138694.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016293553 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14+/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-UONOGXRCSA-N PUBMED=AP_192.mzML:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293553 SCANS=11164 53.420292 1286.130005 61.876049 1358.949951 81.298279 1413.790039 84.044991 5864.939941 84.102829 1412.609985 90.204353 1353.030029 91.05455 2079.360107 93.070213 2883.699951 93.171181 1486.400024 102.055328 4171.390137 103.054749 7402.310059 105.070213 4314.970215 119.073448 9464.179688 120.08107 111529.671875 128.070694 4497.689941 130.049881 4675.790039 131.085449 3994.649902 134.857483 1530.27002 136.635178 1733.22998 146.059921 17265.890625 148.060211 8374.900391 148.112091 34152.289062 155.20166 1437.410034 156.065659 3764.550049 164.070267 4794.970215 174.075943 3577.360107 175.746063 1685.140015 192.101883 160313.953125 220.096863 4477.700195 263.50885 1624.589966 339.173431 1750.640015 END IONS BEGIN IONS TITLE=CCMSLIB00016293555 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-3-11(2)15(21)18-13(16(22)17-10-14(19)20)9-12-7-5-4-6-8-12/h3-8,13H,9-10H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)/b11-3+/t13-/m0/s1 INCHIAUX=MUPHGNVXFWPXAO-TWXILYBASA-N PUBMED=AP_192.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293555 SCANS=11165 59.05378 1313.050049 68.451622 1377.430054 71.881737 1338.050049 77.57811 1457.469971 90.977203 2599.219971 117.057564 2400.919922 118.065277 3146.320068 130.065308 17894.369141 132.080856 56224.371094 139.108109 1447.23999 142.065033 8883.139648 143.063293 1384.530029 143.073074 8162.950195 144.080811 10524.349609 145.792648 1487.219971 146.060425 3975.169922 147.993805 1521.0 157.075958 4547.439941 158.083832 14987.110352 159.09169 68035.976562 160.075485 5890.040039 160.112396 2573.399902 167.060608 3888.149902 169.076111 1915.5 170.060165 13907.790039 174.091278 9607.900391 185.070908 114272.390625 185.703125 1724.880005 187.123703 2362.899902 188.071045 3560.969971 202.073242 1573.329956 203.081467 27570.640625 216.101883 27750.150391 231.112701 202391.234375 259.107483 16327.349609 305.14978 2137.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016293557 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=RXAYUNVPODXIGI-UWVGGRQHSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293557 SCANS=11166 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293559 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_glycine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-7(2)4-9(12(19)13-6-11(17)18)14-10(16)5-8(3)15/h7-9,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=MFGLEFJCIKTDGW-GKAPJAKFSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293559 SCANS=11167 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293561 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-UWVGGRQHSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293561 SCANS=11168 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293563 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293563 SCANS=11169 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293565 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293565 SCANS=11170 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293567 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293567 SCANS=11171 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293569 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293569 SCANS=11172 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293571 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-threonine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)22-16(19(26)23-18(12(3)24)20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=LPXKTZJWVRDQDY-PUECVXPYSA-N PUBMED=AP_192.mzML:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293571 SCANS=11173 54.459888 1371.699951 83.281738 1511.359985 85.744431 1592.290039 86.09716 7362.970215 102.055359 2101.929932 114.946358 1448.790039 130.065033 11985.459961 132.080917 29975.279297 142.065475 4281.52002 144.080505 4798.399902 158.083572 9745.049805 158.117493 8218.219727 159.091675 44598.191406 160.075989 3478.699951 162.835297 1538.869995 170.060776 3541.22998 185.070953 54856.179688 187.123123 1771.650024 187.728928 1758.349976 188.070312 3716.030029 203.081589 14333.5 226.726471 2119.72998 231.112686 140445.046875 259.108002 18657.300781 386.719391 1879.829956 END IONS BEGIN IONS TITLE=CCMSLIB00016293573 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-KBPBESRZSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293573 SCANS=11174 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293575 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m1/s1 INCHIAUX=CYVRFMWBVLNUTE-CFUOYWMPSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293575 SCANS=11175 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293577 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(19)13-6-10(17)18)14-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7-,8?,11-/m0/s1 INCHIAUX=JIXHOAUQLHQARF-OIWJFHFHSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293577 SCANS=11176 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293579 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-N PUBMED=AP_192.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293579 SCANS=11177 54.360062 1058.27002 56.050159 5090.649902 66.486816 1479.060059 76.022141 4137.560059 84.045059 56864.210938 84.08149 1684.800049 100.039757 1749.680054 102.055458 4125.040039 112.076218 2768.449951 114.037209 2028.880005 122.027161 10527.959961 128.034485 4404.310059 128.07077 86955.078125 130.049911 12257.110352 132.011795 2666.820068 133.031204 2046.530029 142.032349 12609.990234 148.042633 14098.639648 148.059982 3685.800049 150.059311 1332.410034 156.065384 34425.460938 170.026047 2529.120117 174.07605 67733.257812 181.073074 2068.469971 182.060089 1579.52002 187.052826 2017.170044 188.037949 9624.540039 195.020981 1859.619995 202.070496 7371.870117 213.03244 12965.660156 215.048721 3360.280029 231.044296 1857.540039 233.058594 5400.0 237.063477 3985.52002 241.027802 3843.679932 241.064362 3128.360107 259.037384 2296.840088 259.074158 3524.449951 282.121063 31470.429688 287.069366 2979.850098 305.080444 5556.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016293581 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-N PUBMED=AP_192.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293581 SCANS=11178 74.006653 8072.120117 76.022179 3070.610107 80.509972 1484.969971 92.548492 1657.640015 95.33741 1329.800049 102.001213 8787.360352 102.037437 2844.27002 114.055168 1809.780029 120.082787 1359.900024 136.834946 1432.849976 142.04953 1457.560059 146.026993 24157.050781 148.042618 6664.5 158.633698 1393.640015 174.021713 3380.830078 177.033203 3065.02002 220.063522 39585.980469 220.084427 2299.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016293583 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-11(2)16(20-15(22)9-12(3)21)17(23)19-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,16-/m0/s1 INCHIAUX=HCENRDLBZKJFGJ-DBQWNMKUSA-N PUBMED=AP_192.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293583 SCANS=11179 58.066029 1414.530029 86.097343 4850.990234 90.837067 1415.439941 90.9776 1457.550049 102.055473 22034.300781 108.178062 1464.709961 110.526817 1693.130005 114.128387 3391.070068 120.081123 27973.900391 120.089149 2502.629883 148.112503 1912.719971 151.903976 1600.530029 158.117615 90082.546875 166.086487 3791.540039 186.112839 3823.879883 192.101318 10848.400391 202.495865 1528.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016293585 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-valine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(12(17)18)14-11(16)8(3)13-9(15)5-6-19-4/h7-8,10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=DNEPIUPIRIVNQN-WPRPVWTQSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293585 SCANS=11180 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293587 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293587 SCANS=11181 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293588 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293588 SCANS=11182 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293591 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14+/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-CTVYXODSSA-N PUBMED=AP_192.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293591 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293591 SCANS=11183 51.448551 1372.680054 69.581451 1434.569946 69.590263 1246.609985 69.903999 1387.859985 70.065933 46533.179688 73.851212 1442.150024 81.277328 1259.51001 96.081192 1641.859985 98.09684 21178.150391 103.054298 1941.550049 114.055222 14930.879883 116.070847 29715.039062 119.07312 3094.02002 120.080963 31074.789062 142.086304 314783.96875 146.060211 18111.009766 148.111893 10801.339844 164.070969 2723.810059 164.151657 1495.689941 170.081131 28390.919922 192.101822 39744.519531 192.11882 1494.76001 195.428391 1486.369995 205.936157 1593.800049 215.117889 14994.040039 243.113022 25615.390625 271.106445 3308.820068 289.154144 5901.450195 310.408386 1621.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016293593 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-10(20)3-8-15(22)18-11(2)16(23)19-14(17(24)25)9-12-4-6-13(21)7-5-12/h4-7,11,14,21H,3,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t11-,14-/m0/s1 INCHIAUX=ZSVVDSAXOCBSDL-FZMZJTMJSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293593 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293593 SCANS=11184 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293595 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293595 SCANS=11185 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293597 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293597 SCANS=11186 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293599 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)19-14(16(22)18-11(3)17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=RSMZCWSOPGXLOZ-FZMZJTMJSA-N PUBMED=AP_192.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293599 SCANS=11187 50.07832 1352.5 53.070259 1254.869995 55.805031 1389.859985 60.035179 1882.25 72.081512 7409.25 75.676872 1295.72998 89.034477 1298.459961 92.642227 1595.219971 93.07019 1575.920044 94.078644 1294.040039 103.054741 7449.839844 105.070503 2594.820068 113.302147 1352.790039 114.448174 1416.119995 118.087143 2115.27002 119.073112 6824.600098 120.081093 111874.0625 131.0858 6080.77002 134.606552 1412.300049 146.060013 13941.980469 148.112137 41334.039062 164.070267 4014.0 192.101913 170649.515625 220.096695 7831.040039 245.129242 2244.939941 300.008301 1582.650024 303.704651 1616.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293601 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=VHZUELOBSSGTQO-WPRPVWTQSA-N PUBMED=AP_192.mzML:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293601 SCANS=11188 56.038219 1294.560059 57.299389 1065.599976 59.649761 1243.459961 62.101231 1300.97998 66.096512 1124.050049 84.08139 22491.599609 87.044708 1252.0 100.076141 5905.140137 112.112267 4409.399902 118.065559 2562.159912 127.086723 8578.860352 128.070801 28885.490234 130.065308 9869.150391 132.080765 6596.609863 134.114471 1508.920044 142.065186 3084.699951 144.080933 4301.740234 145.047516 1261.76001 146.060059 18864.160156 153.066055 4383.910156 156.101913 78966.601562 159.091675 46387.308594 161.059265 2331.919922 170.059891 5160.580078 179.132645 1379.969971 187.086044 2074.060059 188.070572 45948.828125 199.108215 2839.419922 205.08017 1672.439941 205.096725 10281.820312 213.101974 4394.259766 227.119278 2215.449951 245.128967 23121.710938 259.105927 1523.790039 291.127106 1717.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016293603 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293603 SCANS=11189 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293604 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293604 SCANS=11190 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293606 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-UMNHJUIQSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293606 SCANS=11191 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293609 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LHZOEEZGQCPVFP-KBPBESRZSA-N PUBMED=AP_192.mzML:scan:3250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293609 SCANS=11192 55.395439 1495.589966 64.071053 1514.170044 80.059029 1619.310059 89.039307 1930.699951 116.049606 5266.810059 118.065292 4230.790039 134.059708 3674.550049 144.044434 49749.640625 162.055008 6791.52002 188.03421 176534.8125 216.06543 62569.699219 351.251099 6567.120117 351.289093 3374.51001 362.861847 2015.25 END IONS BEGIN IONS TITLE=CCMSLIB00016293611 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-alanine (known isomers: 30; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)14-10(8(4)15)11(17)13-7(3)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=VUKDFZTYCQWUPG-XKSSXDPKSA-N PUBMED=AP_192.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293611 SCANS=11193 58.065849 1519.930054 72.081841 1536.0 86.097076 10140.370117 92.019943 1313.77002 102.055656 10153.589844 107.777924 1183.609985 114.128609 1662.930054 116.070992 22784.429688 144.065994 3799.629883 158.117584 52337.738281 158.130325 2752.330078 163.024078 1339.910034 186.113129 3232.26001 205.55336 1351.329956 216.895447 1478.75 236.922577 1355.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016293613 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=UAMVYLSMLKZPDR-UWVGGRQHSA-N PUBMED=AP_192.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293613 SCANS=11194 61.011379 4045.110107 61.7789 1083.150024 62.085079 1272.069946 70.06588 17986.179688 70.628273 1378.359985 75.79258 1275.469971 98.096909 11177.230469 114.055321 6495.109863 116.0709 5448.899902 128.071289 1649.390015 139.901611 1394.540039 142.086319 159450.0625 151.086441 3458.360107 160.743454 1749.0 170.081329 15363.339844 176.07402 2926.879883 179.081512 10017.320312 197.092239 3800.870117 225.087372 6836.149902 227.08522 4187.890137 234.350342 1824.359985 273.127502 3467.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016293615 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=JINVPVVZLAKZFM-NHCYSSNCSA-N PUBMED=AP_192.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293615 SCANS=11195 52.68261 1197.530029 55.05489 1751.98999 57.586948 1219.319946 69.070618 3043.25 72.08152 8051.75 74.024429 2367.530029 76.529243 1327.089966 83.293678 1424.800049 86.097122 13032.950195 98.060562 5267.660156 100.11274 2753.209961 102.055481 14821.450195 112.076263 1771.430054 114.128647 1528.530029 116.070877 22757.720703 124.656052 1785.51001 125.632767 1428.369995 126.15667 1436.959961 130.086441 11218.139648 132.101547 1662.640015 144.101974 89758.84375 151.552841 1481.48999 158.117645 93086.078125 163.653061 1378.349976 165.860107 1333.339966 172.097031 4957.319824 186.112625 5686.02002 210.810913 1542.51001 237.530334 1894.939941 308.391998 1722.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016293616 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)16-9-14(20)17-12(15(21)22)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t12-/m0/s1 INCHIAUX=BJPVQCLXAVQFKE-LBPRGKRZSA-N PUBMED=AP_192.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293616 SCANS=11196 51.180321 1203.280029 56.047729 1287.25 61.011478 2276.820068 92.553551 2907.350098 93.070084 1956.77002 103.054626 4861.129883 105.070381 1853.349976 106.231293 1865.900024 109.828011 1270.290039 116.034401 1967.5 119.073372 4452.580078 120.08107 73611.078125 128.070892 3813.820068 131.085693 3690.47998 142.64299 1407.310059 146.060226 12711.990234 148.112152 25650.339844 159.577591 1334.829956 164.070267 4544.390137 176.074158 8445.349609 192.101944 111129.703125 307.129578 9401.969727 343.041077 1880.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016293619 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)17-11-15(20)18-13(16(21)22)10-12-7-5-4-6-8-12/h3-9,13H,2,10-11H2,1H3,(H,17,19)(H,18,20)(H,21,22)/b9-3+/t13-/m0/s1 INCHIAUX=AHFVIAMNPOWQQC-FOWFJEMPSA-N PUBMED=AP_192.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293619 SCANS=11197 59.05378 1313.050049 68.451622 1377.430054 71.881737 1338.050049 77.57811 1457.469971 90.977203 2599.219971 117.057564 2400.919922 118.065277 3146.320068 130.065308 17894.369141 132.080856 56224.371094 139.108109 1447.23999 142.065033 8883.139648 143.063293 1384.530029 143.073074 8162.950195 144.080811 10524.349609 145.792648 1487.219971 146.060425 3975.169922 147.993805 1521.0 157.075958 4547.439941 158.083832 14987.110352 159.09169 68035.976562 160.075485 5890.040039 160.112396 2573.399902 167.060608 3888.149902 169.076111 1915.5 170.060165 13907.790039 174.091278 9607.900391 185.070908 114272.390625 185.703125 1724.880005 187.123703 2362.899902 188.071045 3560.969971 202.073242 1573.329956 203.081467 27570.640625 216.101883 27750.150391 231.112701 202391.234375 259.107483 16327.349609 305.14978 2137.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016293621 PEPMASS=361.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-tyrosine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H24N2O5/c1-4-6-16(23)21-17(12(3)5-2)18(24)20-15(19(25)26)11-13-7-9-14(22)10-8-13/h7-10,12,15,17,22H,5,11H2,1-3H3,(H,20,24)(H,21,23)(H,25,26)/t12-,15-,17-/m0/s1 INCHIAUX=LCLLVOKLHUQBQN-NUTKFTJISA-N PUBMED=AP_192.mzML:scan:3289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293621 SCANS=11198 57.351791 1237.609985 59.83173 1075.73999 79.61364 1545.849976 99.146591 1786.140015 100.109253 1452.930054 105.033943 32065.509766 106.037247 15189.620117 144.044815 3303.199951 163.075378 43575.28125 164.078751 42178.019531 188.03389 11084.830078 216.065643 4016.429932 342.347137 1511.47998 361.233215 5242.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293623 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=AIPNZTFXTDZEHB-ONGXEEELSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293623 SCANS=11199 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293625 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)18-11(3)16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HSFVZPXADZWUSA-FZMZJTMJSA-N PUBMED=AP_192.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293625 SCANS=11200 50.07832 1352.5 53.070259 1254.869995 55.805031 1389.859985 60.035179 1882.25 72.081512 7409.25 75.676872 1295.72998 89.034477 1298.459961 92.642227 1595.219971 93.07019 1575.920044 94.078644 1294.040039 103.054741 7449.839844 105.070503 2594.820068 113.302147 1352.790039 114.448174 1416.119995 118.087143 2115.27002 119.073112 6824.600098 120.081093 111874.0625 131.0858 6080.77002 134.606552 1412.300049 146.060013 13941.980469 148.112137 41334.039062 164.070267 4014.0 192.101913 170649.515625 220.096695 7831.040039 245.129242 2244.939941 300.008301 1582.650024 303.704651 1616.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293627 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293627 SCANS=11201 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293629 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293629 SCANS=11202 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293631 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10+/m1/s1 INCHIAUX=VYGKATIETMBDEK-URNYOCNJSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293631 SCANS=11203 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293632 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_192.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293632 SCANS=11204 57.715179 1340.439941 68.05011 1965.599976 69.058517 1882.380005 70.065933 59927.539062 86.621674 1335.48999 93.035896 1427.280029 98.09697 39840.390625 103.007294 1975.560059 113.070892 2174.01001 114.055313 25484.519531 121.017532 3318.610107 125.071167 8991.320312 141.065903 32911.820312 142.086319 603417.1875 164.023102 2076.370117 170.081146 69036.0625 171.076431 5204.040039 209.128311 43875.871094 218.022202 1463.52002 232.085144 2101.070068 255.132309 2125.169922 255.17012 42459.539062 278.090729 8642.080078 283.165497 2450.929932 301.176331 3527.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016293633 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_192.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293633 SCANS=11205 51.690708 1063.900024 55.244129 1164.030029 56.51017 1128.48999 80.139877 1430.97998 80.345917 1298.589966 143.43898 1332.400024 151.826843 1325.530029 164.559845 1631.72998 210.07341 41667.871094 227.394913 1632.209961 318.126007 1504.339966 323.157471 43388.300781 323.19519 2136.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016293635 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293635 SCANS=11206 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293637 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293637 SCANS=11207 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293640 PEPMASS=353.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-threonine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(18-14(22)9(2)20)15(23)17-12(16(24)25)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,23)(H,18,22)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=CWBHAUZHJNDUEP-JCOFBHIZSA-N PUBMED=AP_192.mzML:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293640 SCANS=11208 54.25975 1201.310059 98.060257 1778.530029 103.054657 5784.560059 105.070511 3615.850098 116.07058 7933.910156 119.073303 6975.899902 120.08107 83365.421875 131.085678 3252.060059 136.075592 4594.939941 144.101913 25173.080078 146.060211 12251.980469 148.11203 29381.960938 164.070526 3702.22998 182.081146 1730.959961 192.101852 116895.796875 312.908112 1446.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016293642 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_192.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293642 SCANS=11209 58.065929 2620.830078 69.07061 1474.189941 72.081284 2257.419922 86.097069 26795.089844 92.553299 2087.600098 102.05545 29515.640625 103.818863 1363.569946 114.128014 3974.939941 130.086548 1783.47998 132.101471 1902.540039 158.117599 132833.046875 178.998535 1352.75 186.112534 4664.140137 225.158691 1826.910034 231.160187 1392.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016293644 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_192.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293644 SCANS=11210 53.858311 969.179993 54.035339 1227.619995 57.004219 1342.369995 65.104271 1292.52002 86.096939 4812.049805 102.055473 10962.320312 157.382812 1351.199951 158.117584 52390.171875 186.112152 2134.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016293646 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m1/s1 INCHIAUX=PDTRCVRZWFCAPN-MRVPVSSYSA-N PUBMED=AP_192.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293646 SCANS=11211 53.372139 1027.670044 58.99588 1403.800049 74.006607 15247.070312 76.022179 4515.77002 102.001289 11817.80957 102.037483 3266.379883 114.055061 1523.060059 115.545731 1470.02002 117.995796 1438.130005 118.854607 1278.329956 130.031616 1234.369995 130.065308 10094.0 132.044464 8699.820312 139.610321 1254.390015 146.027069 44745.25 146.059464 1963.030029 147.057907 6342.890137 148.042526 12145.900391 156.080704 3862.629883 157.075592 3455.23999 158.06012 14070.459961 159.091858 1368.189941 160.133011 2895.469971 174.022141 6234.02002 174.091339 8533.25 175.053757 1707.920044 175.086456 15579.639648 201.065948 5870.629883 202.0858 9388.620117 220.063721 83266.273438 247.107727 3195.02002 248.128479 10724.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016293648 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=VYGKATIETMBDEK-VCQGXKKCSA-N PUBMED=AP_192.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293648 SCANS=11212 66.621498 1289.469971 70.065964 47627.300781 70.69101 1197.810059 73.298424 1267.550049 88.033287 1283.329956 92.552803 1949.189941 98.060562 2154.830078 98.096947 22607.0 114.055367 16208.910156 133.124924 1644.290039 141.065765 1912.449951 142.086334 392510.59375 167.117706 15335.05957 170.081085 51239.730469 195.112823 43739.039062 240.730148 1413.099976 241.118347 3100.419922 241.129974 2107.139893 241.154404 28727.470703 242.346268 1384.449951 269.149567 4937.209961 287.159515 2139.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016293650 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-M PUBMED=AP_192.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293650 SCANS=11213 54.360062 1058.27002 56.050159 5090.649902 66.486816 1479.060059 76.022141 4137.560059 84.045059 56864.210938 84.08149 1684.800049 100.039757 1749.680054 102.055458 4125.040039 112.076218 2768.449951 114.037209 2028.880005 122.027161 10527.959961 128.034485 4404.310059 128.07077 86955.078125 130.049911 12257.110352 132.011795 2666.820068 133.031204 2046.530029 142.032349 12609.990234 148.042633 14098.639648 148.059982 3685.800049 150.059311 1332.410034 156.065384 34425.460938 170.026047 2529.120117 174.07605 67733.257812 181.073074 2068.469971 182.060089 1579.52002 187.052826 2017.170044 188.037949 9624.540039 195.020981 1859.619995 202.070496 7371.870117 213.03244 12965.660156 215.048721 3360.280029 231.044296 1857.540039 233.058594 5400.0 237.063477 3985.52002 241.027802 3843.679932 241.064362 3128.360107 259.037384 2296.840088 259.074158 3524.449951 282.121063 31470.429688 287.069366 2979.850098 305.080444 5556.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016293652 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-M PUBMED=AP_192.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293652 SCANS=11214 74.006653 8072.120117 76.022179 3070.610107 80.509972 1484.969971 92.548492 1657.640015 95.33741 1329.800049 102.001213 8787.360352 102.037437 2844.27002 114.055168 1809.780029 120.082787 1359.900024 136.834946 1432.849976 142.04953 1457.560059 146.026993 24157.050781 148.042618 6664.5 158.633698 1393.640015 174.021713 3380.830078 177.033203 3065.02002 220.063522 39585.980469 220.084427 2299.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016293654 PEPMASS=378.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-histidine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H27N5O4/c1-2-3-4-8-16(24)23-15(10-13-11-20-12-22-13)17(25)21-9-6-5-7-14(19)18(26)27/h1,11-12,14-15H,3-10,19H2,(H,20,22)(H,21,25)(H,23,24)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=WYYNVZOASHLILO-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293654 SCANS=11215 55.196751 1159.660034 66.741493 1342.280029 85.065422 3623.080078 92.547539 1587.630005 97.065376 2722.22998 99.045029 1730.920044 113.060013 2291.350098 121.404266 1606.339966 123.080963 1684.060059 131.070038 1688.48999 141.09082 3010.570068 182.228317 1433.550049 221.005554 1538.069946 239.54364 1563.959961 280.303528 1774.780029 282.762726 1678.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016293656 PEPMASS=337.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-phenylalanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-11(2)8-15(21)18-14(10-20)16(22)19-13(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14+/m0/s1 INCHIAUX=DSQDBPSHKDGPFT-UONOGXRCSA-N PUBMED=AP_177.mzML:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293656 SCANS=11216 50.05043 1117.869995 50.575359 1072.140015 51.265221 1165.170044 53.49625 1080.75 58.200298 1252.569946 59.896709 1209.619995 62.317039 1201.199951 84.141747 1471.900024 86.09684 6872.72998 112.112251 1672.790039 129.138351 1708.609985 136.075806 1647.77002 150.104416 78628.523438 152.10144 36699.660156 171.074295 1473.869995 192.101685 3361.219971 192.449631 1345.849976 263.174011 1602.410034 294.47644 1644.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016293658 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-12(2)10-16(21)20-15(11-14-8-6-5-7-9-14)17(22)19-13(3)18(23)24/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=MXDGNXOPJFUMKG-MHEXWIEDSA-N PUBMED=AP_177.mzML:scan:3335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293658 SCANS=11217 55.450089 1298.930054 69.560013 1327.800049 72.045151 14014.419922 74.097183 8234.209961 76.312393 1362.5 85.014343 1365.329956 100.076157 49129.941406 120.885834 1348.589966 146.023468 2351.98999 158.569687 1224.380005 162.053802 1493.630005 174.054901 11198.780273 188.070175 2069.5 195.105026 1425.589966 204.190567 1502.910034 216.065765 5278.629883 257.843811 1429.109985 335.218018 4756.379883 335.255341 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00016293660 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-14(18(27)28)8-5-10-22-19(20)21/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=WBWLTXHCQMSSHK-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293660 SCANS=11218 51.236721 1251.680054 52.624882 1186.300049 54.470699 1345.76001 54.660801 1162.939941 58.142502 1211.890015 66.701187 1563.5 69.034302 47684.148438 69.037903 2605.360107 73.065536 2496.120117 87.044724 13875.200195 92.05249 1586.829956 95.114548 1466.48999 115.075653 10911.589844 133.085785 11007.830078 155.070099 21458.699219 173.081009 11905.660156 191.092239 2497.090088 192.034012 1715.380005 201.112961 3912.909912 210.600311 1679.640015 219.123444 5845.450195 259.116913 3255.560059 279.339417 1576.51001 342.501617 1763.420044 408.322418 5405.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016293663 PEPMASS=378.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-histidine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C18H27N5O4/c1-2-3-4-8-16(24)22-15(10-13-11-20-12-21-13)17(25)23-14(18(26)27)7-5-6-9-19/h1,11-12,14-15H,3-10,19H2,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=ITIAZROBBQZZQC-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293663 SCANS=11219 55.196751 1159.660034 66.741493 1342.280029 85.065422 3623.080078 92.547539 1587.630005 97.065376 2722.22998 99.045029 1730.920044 113.060013 2291.350098 121.404266 1606.339966 123.080963 1684.060059 131.070038 1688.48999 141.09082 3010.570068 182.228317 1433.550049 221.005554 1538.069946 239.54364 1563.959961 280.303528 1774.780029 282.762726 1678.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016293664 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-14(18(28)29)8-5-9-22-19(20)21/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=ZNTRYWBHEXFVDS-ZRNAQANOSA-N PUBMED=AP_177.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293664 SCANS=11220 51.236721 1251.680054 52.624882 1186.300049 54.470699 1345.76001 54.660801 1162.939941 58.142502 1211.890015 66.701187 1563.5 69.034302 47684.148438 69.037903 2605.360107 73.065536 2496.120117 87.044724 13875.200195 92.05249 1586.829956 95.114548 1466.48999 115.075653 10911.589844 133.085785 11007.830078 155.070099 21458.699219 173.081009 11905.660156 191.092239 2497.090088 192.034012 1715.380005 201.112961 3912.909912 210.600311 1679.640015 219.123444 5845.450195 259.116913 3255.560059 279.339417 1576.51001 342.501617 1763.420044 408.322418 5405.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016293667 PEPMASS=378.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-lysine_L-histidine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H27N5O4/c1-2-3-4-8-16(24)22-14(7-5-6-9-19)17(25)23-15(18(26)27)10-13-11-20-12-21-13/h1,11-12,14-15H,3-10,19H2,(H,20,21)(H,22,24)(H,23,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=GTWDUGHRZPVAPM-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293667 SCANS=11221 55.196751 1159.660034 66.741493 1342.280029 85.065422 3623.080078 92.547539 1587.630005 97.065376 2722.22998 99.045029 1730.920044 113.060013 2291.350098 121.404266 1606.339966 123.080963 1684.060059 131.070038 1688.48999 141.09082 3010.570068 182.228317 1433.550049 221.005554 1538.069946 239.54364 1563.959961 280.303528 1774.780029 282.762726 1678.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016293669 PEPMASS=493.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-isoleucine_L-threonine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C28H48N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32)29-25(22(3)6-2)27(33)30-26(23(4)31)28(34)35/h10-11,13-14,16-17,22-23,25-26,31H,5-9,12,15,18-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b11-10-,14-13-,17-16-/t22-,23+,25-,26-/m0/s1 INCHIAUX=DOAJGQGOPAYEPE-QEJAOBMASA-N PUBMED=AP_177.mzML:scan:3465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293669 SCANS=11222 50.605122 1352.170044 55.671871 1512.880005 59.281101 1964.800049 67.054993 2200.76001 69.070633 2079.780029 73.111229 1673.73999 93.07074 2609.179932 96.279388 1931.869995 100.301178 1694.670044 109.101883 5467.97998 120.057243 15334.209961 121.064972 74722.1875 123.033493 2272.48999 137.059784 9684.400391 138.09137 30884.720703 140.194031 1755.609985 143.473541 1798.25 149.024155 1694.51001 151.701355 1612.47998 154.086929 2336.699951 219.837601 1678.180054 292.190735 16523.890625 316.304321 1796.47998 336.434204 1874.26001 393.249359 2078.419922 408.923096 1999.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016293671 PEPMASS=378.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-lysine_L-histidine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C18H27N5O4/c1-2-3-4-8-16(24)21-9-6-5-7-14(19)17(25)23-15(18(26)27)10-13-11-20-12-22-13/h1,11-12,14-15H,3-10,19H2,(H,20,22)(H,21,24)(H,23,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=ALLINEUIOMFZFR-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:3329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293671 SCANS=11223 55.196751 1159.660034 66.741493 1342.280029 85.065422 3623.080078 92.547539 1587.630005 97.065376 2722.22998 99.045029 1730.920044 113.060013 2291.350098 121.404266 1606.339966 123.080963 1684.060059 131.070038 1688.48999 141.09082 3010.570068 182.228317 1433.550049 221.005554 1538.069946 239.54364 1563.959961 280.303528 1774.780029 282.762726 1678.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016293673 PEPMASS=493.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-threonine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C28H48N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32)29-26(23(4)31)27(33)30-25(28(34)35)22(3)6-2/h10-11,13-14,16-17,22-23,25-26,31H,5-9,12,15,18-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b11-10-,14-13-,17-16-/t22-,23+,25-,26-/m0/s1 INCHIAUX=AOABNPRYZMJGSY-QEJAOBMASA-N PUBMED=AP_177.mzML:scan:3465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293673 SCANS=11224 50.605122 1352.170044 55.671871 1512.880005 59.281101 1964.800049 67.054993 2200.76001 69.070633 2079.780029 73.111229 1673.73999 93.07074 2609.179932 96.279388 1931.869995 100.301178 1694.670044 109.101883 5467.97998 120.057243 15334.209961 121.064972 74722.1875 123.033493 2272.48999 137.059784 9684.400391 138.09137 30884.720703 140.194031 1755.609985 143.473541 1798.25 149.024155 1694.51001 151.701355 1612.47998 154.086929 2336.699951 219.837601 1678.180054 292.190735 16523.890625 316.304321 1796.47998 336.434204 1874.26001 393.249359 2078.419922 408.923096 1999.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016293675 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-19(21)22-10-5-8-14(20)18(27)28/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,25)(H,27,28)(H3,21,22,24,26)/t14-,15-/m0/s1 INCHIAUX=JXTYVGXALNPHSX-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293675 SCANS=11225 51.236721 1251.680054 52.624882 1186.300049 54.470699 1345.76001 54.660801 1162.939941 58.142502 1211.890015 66.701187 1563.5 69.034302 47684.148438 69.037903 2605.360107 73.065536 2496.120117 87.044724 13875.200195 92.05249 1586.829956 95.114548 1466.48999 115.075653 10911.589844 133.085785 11007.830078 155.070099 21458.699219 173.081009 11905.660156 191.092239 2497.090088 192.034012 1715.380005 201.112961 3912.909912 210.600311 1679.640015 219.123444 5845.450195 259.116913 3255.560059 279.339417 1576.51001 342.501617 1763.420044 408.322418 5405.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016293677 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_177.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293677 SCANS=11226 55.449348 1508.410034 56.033649 1285.170044 59.768162 1284.819946 66.105186 1251.790039 86.097008 6675.660156 91.054802 7104.779785 91.914169 1371.819946 95.049583 2923.679932 101.761871 1413.619995 119.049492 13902.179688 123.044373 23017.689453 130.275467 1463.560059 136.075699 66858.59375 147.044174 10022.259766 165.040863 3512.429932 165.054596 60923.671875 176.036774 1754.640015 182.081192 68073.640625 204.031296 3693.129883 232.025238 2045.410034 252.237518 1775.380005 253.635681 1696.01001 289.121704 2840.669922 299.109558 2284.51001 317.115295 10472.980469 334.449371 1653.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016293679 PEPMASS=385.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_177.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293679 SCANS=11227 56.402611 1227.119995 75.745079 1350.939941 81.55748 1423.199951 101.753723 1769.060059 204.06308 13524.580078 339.099121 3343.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016293681 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_177.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293681 SCANS=11228 55.449348 1508.410034 56.033649 1285.170044 59.768162 1284.819946 66.105186 1251.790039 86.097008 6675.660156 91.054802 7104.779785 91.914169 1371.819946 95.049583 2923.679932 101.761871 1413.619995 119.049492 13902.179688 123.044373 23017.689453 130.275467 1463.560059 136.075699 66858.59375 147.044174 10022.259766 165.040863 3512.429932 165.054596 60923.671875 176.036774 1754.640015 182.081192 68073.640625 204.031296 3693.129883 232.025238 2045.410034 252.237518 1775.380005 253.635681 1696.01001 289.121704 2840.669922 299.109558 2284.51001 317.115295 10472.980469 334.449371 1653.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016293683 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-12(2)10-16(21)19-13(3)17(22)20-15(18(23)24)11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=MYCLQPDXQGDTNH-MHEXWIEDSA-N PUBMED=AP_177.mzML:scan:3335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293683 SCANS=11229 55.450089 1298.930054 69.560013 1327.800049 72.045151 14014.419922 74.097183 8234.209961 76.312393 1362.5 85.014343 1365.329956 100.076157 49129.941406 120.885834 1348.589966 146.023468 2351.98999 158.569687 1224.380005 162.053802 1493.630005 174.054901 11198.780273 188.070175 2069.5 195.105026 1425.589966 204.190567 1502.910034 216.065765 5278.629883 257.843811 1429.109985 335.218018 4756.379883 335.255341 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00016293685 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-8-12(2)16(21)19-13(3)17(22)20-15(18(23)24)11-14-9-6-5-7-10-14/h5-7,9-10,12-13,15H,4,8,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=WWNAHASIJHILOH-MHEXWIEDSA-N PUBMED=AP_177.mzML:scan:3335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293685 SCANS=11230 55.450089 1298.930054 69.560013 1327.800049 72.045151 14014.419922 74.097183 8234.209961 76.312393 1362.5 85.014343 1365.329956 100.076157 49129.941406 120.885834 1348.589966 146.023468 2351.98999 158.569687 1224.380005 162.053802 1493.630005 174.054901 11198.780273 188.070175 2069.5 195.105026 1425.589966 204.190567 1502.910034 216.065765 5278.629883 257.843811 1429.109985 335.218018 4756.379883 335.255341 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00016293687 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293687 SCANS=11231 55.449348 1508.410034 56.033649 1285.170044 59.768162 1284.819946 66.105186 1251.790039 86.097008 6675.660156 91.054802 7104.779785 91.914169 1371.819946 95.049583 2923.679932 101.761871 1413.619995 119.049492 13902.179688 123.044373 23017.689453 130.275467 1463.560059 136.075699 66858.59375 147.044174 10022.259766 165.040863 3512.429932 165.054596 60923.671875 176.036774 1754.640015 182.081192 68073.640625 204.031296 3693.129883 232.025238 2045.410034 252.237518 1775.380005 253.635681 1696.01001 289.121704 2840.669922 299.109558 2284.51001 317.115295 10472.980469 334.449371 1653.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016293689 PEPMASS=385.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293689 SCANS=11232 56.402611 1227.119995 75.745079 1350.939941 81.55748 1423.199951 101.753723 1769.060059 204.06308 13524.580078 339.099121 3343.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016293691 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24-19(21)22-9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,27)(H,28,29)(H3,21,22,24,26)/t12?,14-,15-/m0/s1 INCHIAUX=ZBWHETKYOKZTEK-ZRNAQANOSA-N PUBMED=AP_177.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293691 SCANS=11233 51.236721 1251.680054 52.624882 1186.300049 54.470699 1345.76001 54.660801 1162.939941 58.142502 1211.890015 66.701187 1563.5 69.034302 47684.148438 69.037903 2605.360107 73.065536 2496.120117 87.044724 13875.200195 92.05249 1586.829956 95.114548 1466.48999 115.075653 10911.589844 133.085785 11007.830078 155.070099 21458.699219 173.081009 11905.660156 191.092239 2497.090088 192.034012 1715.380005 201.112961 3912.909912 210.600311 1679.640015 219.123444 5845.450195 259.116913 3255.560059 279.339417 1576.51001 342.501617 1763.420044 408.322418 5405.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016293693 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-14(8-5-10-22-19(20)21)17(26)24-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=CBSORKJJMWWFCE-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293693 SCANS=11234 51.236721 1251.680054 52.624882 1186.300049 54.470699 1345.76001 54.660801 1162.939941 58.142502 1211.890015 66.701187 1563.5 69.034302 47684.148438 69.037903 2605.360107 73.065536 2496.120117 87.044724 13875.200195 92.05249 1586.829956 95.114548 1466.48999 115.075653 10911.589844 133.085785 11007.830078 155.070099 21458.699219 173.081009 11905.660156 191.092239 2497.090088 192.034012 1715.380005 201.112961 3912.909912 210.600311 1679.640015 219.123444 5845.450195 259.116913 3255.560059 279.339417 1576.51001 342.501617 1763.420044 408.322418 5405.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016293695 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24(19(21)22)10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H3,21,22)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=AEIZIQUDDCYVCX-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293695 SCANS=11235 51.236721 1251.680054 52.624882 1186.300049 54.470699 1345.76001 54.660801 1162.939941 58.142502 1211.890015 66.701187 1563.5 69.034302 47684.148438 69.037903 2605.360107 73.065536 2496.120117 87.044724 13875.200195 92.05249 1586.829956 95.114548 1466.48999 115.075653 10911.589844 133.085785 11007.830078 155.070099 21458.699219 173.081009 11905.660156 191.092239 2497.090088 192.034012 1715.380005 201.112961 3912.909912 210.600311 1679.640015 219.123444 5845.450195 259.116913 3255.560059 279.339417 1576.51001 342.501617 1763.420044 408.322418 5405.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016293697 PEPMASS=493.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-isoleucine_L-threonine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C28H48N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32)29-25(22(3)6-2)27(33)30-26(23(4)31)28(34)35/h10-11,13-14,16-17,22-23,25-26,31H,5-9,12,15,18-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b11-10-,14-13-,17-16-/t22-,23-,25-,26+/m1/s1 INCHIAUX=DOAJGQGOPAYEPE-SPDKANDZSA-N PUBMED=AP_177.mzML:scan:3465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293697 SCANS=11236 50.605122 1352.170044 55.671871 1512.880005 59.281101 1964.800049 67.054993 2200.76001 69.070633 2079.780029 73.111229 1673.73999 93.07074 2609.179932 96.279388 1931.869995 100.301178 1694.670044 109.101883 5467.97998 120.057243 15334.209961 121.064972 74722.1875 123.033493 2272.48999 137.059784 9684.400391 138.09137 30884.720703 140.194031 1755.609985 143.473541 1798.25 149.024155 1694.51001 151.701355 1612.47998 154.086929 2336.699951 219.837601 1678.180054 292.190735 16523.890625 316.304321 1796.47998 336.434204 1874.26001 393.249359 2078.419922 408.923096 1999.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016293699 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24-19(21)22-10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,26)(H,27,28)(H3,21,22,24,25)/t14-,15-/m0/s1 INCHIAUX=PCRRTQUUXNFJPY-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293699 SCANS=11237 51.236721 1251.680054 52.624882 1186.300049 54.470699 1345.76001 54.660801 1162.939941 58.142502 1211.890015 66.701187 1563.5 69.034302 47684.148438 69.037903 2605.360107 73.065536 2496.120117 87.044724 13875.200195 92.05249 1586.829956 95.114548 1466.48999 115.075653 10911.589844 133.085785 11007.830078 155.070099 21458.699219 173.081009 11905.660156 191.092239 2497.090088 192.034012 1715.380005 201.112961 3912.909912 210.600311 1679.640015 219.123444 5845.450195 259.116913 3255.560059 279.339417 1576.51001 342.501617 1763.420044 408.322418 5405.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016293701 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_177.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293701 SCANS=11238 55.449348 1508.410034 56.033649 1285.170044 59.768162 1284.819946 66.105186 1251.790039 86.097008 6675.660156 91.054802 7104.779785 91.914169 1371.819946 95.049583 2923.679932 101.761871 1413.619995 119.049492 13902.179688 123.044373 23017.689453 130.275467 1463.560059 136.075699 66858.59375 147.044174 10022.259766 165.040863 3512.429932 165.054596 60923.671875 176.036774 1754.640015 182.081192 68073.640625 204.031296 3693.129883 232.025238 2045.410034 252.237518 1775.380005 253.635681 1696.01001 289.121704 2840.669922 299.109558 2284.51001 317.115295 10472.980469 334.449371 1653.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016293703 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-14(8-5-9-22-19(20)21)17(27)24-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=SWLLJEQWARWBHT-ZRNAQANOSA-N PUBMED=AP_177.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293703 SCANS=11239 51.236721 1251.680054 52.624882 1186.300049 54.470699 1345.76001 54.660801 1162.939941 58.142502 1211.890015 66.701187 1563.5 69.034302 47684.148438 69.037903 2605.360107 73.065536 2496.120117 87.044724 13875.200195 92.05249 1586.829956 95.114548 1466.48999 115.075653 10911.589844 133.085785 11007.830078 155.070099 21458.699219 173.081009 11905.660156 191.092239 2497.090088 192.034012 1715.380005 201.112961 3912.909912 210.600311 1679.640015 219.123444 5845.450195 259.116913 3255.560059 279.339417 1576.51001 342.501617 1763.420044 408.322418 5405.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016293705 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293705 SCANS=11240 55.449348 1508.410034 56.033649 1285.170044 59.768162 1284.819946 66.105186 1251.790039 86.097008 6675.660156 91.054802 7104.779785 91.914169 1371.819946 95.049583 2923.679932 101.761871 1413.619995 119.049492 13902.179688 123.044373 23017.689453 130.275467 1463.560059 136.075699 66858.59375 147.044174 10022.259766 165.040863 3512.429932 165.054596 60923.671875 176.036774 1754.640015 182.081192 68073.640625 204.031296 3693.129883 232.025238 2045.410034 252.237518 1775.380005 253.635681 1696.01001 289.121704 2840.669922 299.109558 2284.51001 317.115295 10472.980469 334.449371 1653.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016293707 PEPMASS=385.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_177.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293707 SCANS=11241 56.402611 1227.119995 75.745079 1350.939941 81.55748 1423.199951 101.753723 1769.060059 204.06308 13524.580078 339.099121 3343.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016293709 PEPMASS=337.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-11(2)8-15(21)18-13(9-12-6-4-3-5-7-12)16(22)19-14(10-20)17(23)24/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=JMSKDWQYKBXCAG-KBPBESRZSA-N PUBMED=AP_177.mzML:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293709 SCANS=11242 50.05043 1117.869995 50.575359 1072.140015 51.265221 1165.170044 53.49625 1080.75 58.200298 1252.569946 59.896709 1209.619995 62.317039 1201.199951 84.141747 1471.900024 86.09684 6872.72998 112.112251 1672.790039 129.138351 1708.609985 136.075806 1647.77002 150.104416 78628.523438 152.10144 36699.660156 171.074295 1473.869995 192.101685 3361.219971 192.449631 1345.849976 263.174011 1602.410034 294.47644 1644.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016293711 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h5,7-10,13,15H,3-4,6,11-12H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=WUHOOEYAKIZSIH-ZFWWWQNUSA-N PUBMED=AP_177.mzML:scan:3335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293711 SCANS=11243 55.450089 1298.930054 69.560013 1327.800049 72.045151 14014.419922 74.097183 8234.209961 76.312393 1362.5 85.014343 1365.329956 100.076157 49129.941406 120.885834 1348.589966 146.023468 2351.98999 158.569687 1224.380005 162.053802 1493.630005 174.054901 11198.780273 188.070175 2069.5 195.105026 1425.589966 204.190567 1502.910034 216.065765 5278.629883 257.843811 1429.109985 335.218018 4756.379883 335.255341 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00016293713 PEPMASS=493.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-threonine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H48N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)30-26(23(4)31)27(33)29-24(28(34)35)21-22(2)3/h9-10,12-13,15-16,22-24,26,31H,5-8,11,14,17-21H2,1-4H3,(H,29,33)(H,30,32)(H,34,35)/b10-9-,13-12-,16-15-/t23-,24+,26+/m1/s1 INCHIAUX=MWPAJJXKIGMOCB-QAZKOKKHSA-N PUBMED=AP_177.mzML:scan:3465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293713 SCANS=11244 50.605122 1352.170044 55.671871 1512.880005 59.281101 1964.800049 67.054993 2200.76001 69.070633 2079.780029 73.111229 1673.73999 93.07074 2609.179932 96.279388 1931.869995 100.301178 1694.670044 109.101883 5467.97998 120.057243 15334.209961 121.064972 74722.1875 123.033493 2272.48999 137.059784 9684.400391 138.09137 30884.720703 140.194031 1755.609985 143.473541 1798.25 149.024155 1694.51001 151.701355 1612.47998 154.086929 2336.699951 219.837601 1678.180054 292.190735 16523.890625 316.304321 1796.47998 336.434204 1874.26001 393.249359 2078.419922 408.923096 1999.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016293715 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24(19(21)22)9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H3,21,22)(H,23,27)(H,28,29)/t12?,14-,15-/m0/s1 INCHIAUX=UEOJSAGKKKCYQQ-ZRNAQANOSA-N PUBMED=AP_177.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293715 SCANS=11245 51.236721 1251.680054 52.624882 1186.300049 54.470699 1345.76001 54.660801 1162.939941 58.142502 1211.890015 66.701187 1563.5 69.034302 47684.148438 69.037903 2605.360107 73.065536 2496.120117 87.044724 13875.200195 92.05249 1586.829956 95.114548 1466.48999 115.075653 10911.589844 133.085785 11007.830078 155.070099 21458.699219 173.081009 11905.660156 191.092239 2497.090088 192.034012 1715.380005 201.112961 3912.909912 210.600311 1679.640015 219.123444 5845.450195 259.116913 3255.560059 279.339417 1576.51001 342.501617 1763.420044 408.322418 5405.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016293717 PEPMASS=493.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-leucine_L-threonine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C28H48N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(32)29-24(21-22(2)3)27(33)30-26(23(4)31)28(34)35/h9-10,12-13,15-16,22-24,26,31H,5-8,11,14,17-21H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/b10-9-,13-12-,16-15-/t23-,24+,26+/m1/s1 INCHIAUX=YZWMVBVQNSGCKH-QAZKOKKHSA-N PUBMED=AP_177.mzML:scan:3465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293717 SCANS=11246 50.605122 1352.170044 55.671871 1512.880005 59.281101 1964.800049 67.054993 2200.76001 69.070633 2079.780029 73.111229 1673.73999 93.07074 2609.179932 96.279388 1931.869995 100.301178 1694.670044 109.101883 5467.97998 120.057243 15334.209961 121.064972 74722.1875 123.033493 2272.48999 137.059784 9684.400391 138.09137 30884.720703 140.194031 1755.609985 143.473541 1798.25 149.024155 1694.51001 151.701355 1612.47998 154.086929 2336.699951 219.837601 1678.180054 292.190735 16523.890625 316.304321 1796.47998 336.434204 1874.26001 393.249359 2078.419922 408.923096 1999.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016293719 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h5,7-10,13,15H,3-4,6,11-12H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RAIKEOJFLVOEES-ZFWWWQNUSA-N PUBMED=AP_177.mzML:scan:3335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293719 SCANS=11247 55.450089 1298.930054 69.560013 1327.800049 72.045151 14014.419922 74.097183 8234.209961 76.312393 1362.5 85.014343 1365.329956 100.076157 49129.941406 120.885834 1348.589966 146.023468 2351.98999 158.569687 1224.380005 162.053802 1493.630005 174.054901 11198.780273 188.070175 2069.5 195.105026 1425.589966 204.190567 1502.910034 216.065765 5278.629883 257.843811 1429.109985 335.218018 4756.379883 335.255341 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00016293721 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-19(21)22-9-5-8-14(20)18(28)29/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,26)(H,28,29)(H3,21,22,24,27)/t12?,14-,15-/m0/s1 INCHIAUX=XAFUAFVGAYEXIJ-ZRNAQANOSA-N PUBMED=AP_177.mzML:scan:2279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293721 SCANS=11248 51.236721 1251.680054 52.624882 1186.300049 54.470699 1345.76001 54.660801 1162.939941 58.142502 1211.890015 66.701187 1563.5 69.034302 47684.148438 69.037903 2605.360107 73.065536 2496.120117 87.044724 13875.200195 92.05249 1586.829956 95.114548 1466.48999 115.075653 10911.589844 133.085785 11007.830078 155.070099 21458.699219 173.081009 11905.660156 191.092239 2497.090088 192.034012 1715.380005 201.112961 3912.909912 210.600311 1679.640015 219.123444 5845.450195 259.116913 3255.560059 279.339417 1576.51001 342.501617 1763.420044 408.322418 5405.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016293723 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-8-12(2)16(21)20-15(11-14-9-6-5-7-10-14)17(22)19-13(3)18(23)24/h5-7,9-10,12-13,15H,4,8,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=YBCWVEIKKHWVGL-MHEXWIEDSA-N PUBMED=AP_177.mzML:scan:3335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293723 SCANS=11249 55.450089 1298.930054 69.560013 1327.800049 72.045151 14014.419922 74.097183 8234.209961 76.312393 1362.5 85.014343 1365.329956 100.076157 49129.941406 120.885834 1348.589966 146.023468 2351.98999 158.569687 1224.380005 162.053802 1493.630005 174.054901 11198.780273 188.070175 2069.5 195.105026 1425.589966 204.190567 1502.910034 216.065765 5278.629883 257.843811 1429.109985 335.218018 4756.379883 335.255341 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00016293725 PEPMASS=337.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-phenylalanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-11(2)8-15(21)18-14(10-20)16(22)19-13(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=DSQDBPSHKDGPFT-KBPBESRZSA-N PUBMED=AP_177.mzML:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293725 SCANS=11250 50.05043 1117.869995 50.575359 1072.140015 51.265221 1165.170044 53.49625 1080.75 58.200298 1252.569946 59.896709 1209.619995 62.317039 1201.199951 84.141747 1471.900024 86.09684 6872.72998 112.112251 1672.790039 129.138351 1708.609985 136.075806 1647.77002 150.104416 78628.523438 152.10144 36699.660156 171.074295 1473.869995 192.101685 3361.219971 192.449631 1345.849976 263.174011 1602.410034 294.47644 1644.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016293727 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_177.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293727 SCANS=11251 55.449348 1508.410034 56.033649 1285.170044 59.768162 1284.819946 66.105186 1251.790039 86.097008 6675.660156 91.054802 7104.779785 91.914169 1371.819946 95.049583 2923.679932 101.761871 1413.619995 119.049492 13902.179688 123.044373 23017.689453 130.275467 1463.560059 136.075699 66858.59375 147.044174 10022.259766 165.040863 3512.429932 165.054596 60923.671875 176.036774 1754.640015 182.081192 68073.640625 204.031296 3693.129883 232.025238 2045.410034 252.237518 1775.380005 253.635681 1696.01001 289.121704 2840.669922 299.109558 2284.51001 317.115295 10472.980469 334.449371 1653.150024 END IONS BEGIN IONS TITLE=CCMSLIB00016293729 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_186.mzML:scan:3344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293729 SCANS=11252 53.899521 1216.949951 55.05529 8547.900391 57.070839 23185.470703 64.788986 1545.959961 65.710922 1268.939941 70.066078 8836.129883 71.139488 1824.900024 82.109291 1417.949951 83.086197 8897.889648 98.984581 11485.200195 101.096611 23009.560547 101.101952 1714.619995 103.333931 1469.910034 105.450638 1407.579956 106.932877 1388.26001 108.486008 1387.219971 116.070938 17668.109375 116.077522 1538.939941 117.074867 3089.830078 125.000443 2811.189941 142.122345 2619.070068 143.010529 11717.730469 144.0811 2174.129883 199.073135 64318.820312 216.596542 1818.660034 243.099899 2628.280029 299.161926 18544.119141 381.31781 8955.679688 399.251526 2152.209961 415.430634 1710.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016293731 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_186.mzML:scan:3344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293731 SCANS=11253 53.899521 1216.949951 55.05529 8547.900391 57.070839 23185.470703 64.788986 1545.959961 65.710922 1268.939941 70.066078 8836.129883 71.139488 1824.900024 82.109291 1417.949951 83.086197 8897.889648 98.984581 11485.200195 101.096611 23009.560547 101.101952 1714.619995 103.333931 1469.910034 105.450638 1407.579956 106.932877 1388.26001 108.486008 1387.219971 116.070938 17668.109375 116.077522 1538.939941 117.074867 3089.830078 125.000443 2811.189941 142.122345 2619.070068 143.010529 11717.730469 144.0811 2174.129883 199.073135 64318.820312 216.596542 1818.660034 243.099899 2628.280029 299.161926 18544.119141 381.31781 8955.679688 399.251526 2152.209961 415.430634 1710.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016293733 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25(2)3)30(35)33-29(26(4)5)31(36)37/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=SEFJAYPXNVHQIB-MFGUWNJPSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293733 SCANS=11254 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293735 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_186.mzML:scan:3344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293735 SCANS=11255 53.899521 1216.949951 55.05529 8547.900391 57.070839 23185.470703 64.788986 1545.959961 65.710922 1268.939941 70.066078 8836.129883 71.139488 1824.900024 82.109291 1417.949951 83.086197 8897.889648 98.984581 11485.200195 101.096611 23009.560547 101.101952 1714.619995 103.333931 1469.910034 105.450638 1407.579956 106.932877 1388.26001 108.486008 1387.219971 116.070938 17668.109375 116.077522 1538.939941 117.074867 3089.830078 125.000443 2811.189941 142.122345 2619.070068 143.010529 11717.730469 144.0811 2174.129883 199.073135 64318.820312 216.596542 1818.660034 243.099899 2628.280029 299.161926 18544.119141 381.31781 8955.679688 399.251526 2152.209961 415.430634 1710.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016293737 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+,29-/m1/s1 INCHIAUX=ZWYCOEOSFZTYGP-IUAQSZDVSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293737 SCANS=11256 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293739 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_186.mzML:scan:3344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293739 SCANS=11257 53.899521 1216.949951 55.05529 8547.900391 57.070839 23185.470703 64.788986 1545.959961 65.710922 1268.939941 70.066078 8836.129883 71.139488 1824.900024 82.109291 1417.949951 83.086197 8897.889648 98.984581 11485.200195 101.096611 23009.560547 101.101952 1714.619995 103.333931 1469.910034 105.450638 1407.579956 106.932877 1388.26001 108.486008 1387.219971 116.070938 17668.109375 116.077522 1538.939941 117.074867 3089.830078 125.000443 2811.189941 142.122345 2619.070068 143.010529 11717.730469 144.0811 2174.129883 199.073135 64318.820312 216.596542 1818.660034 243.099899 2628.280029 299.161926 18544.119141 381.31781 8955.679688 399.251526 2152.209961 415.430634 1710.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016293741 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h26-28H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=IQEYOWMJZDJURJ-NSOVKSMOSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293741 SCANS=11258 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293743 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_186.mzML:scan:3344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293743 SCANS=11259 53.899521 1216.949951 55.05529 8547.900391 57.070839 23185.470703 64.788986 1545.959961 65.710922 1268.939941 70.066078 8836.129883 71.139488 1824.900024 82.109291 1417.949951 83.086197 8897.889648 98.984581 11485.200195 101.096611 23009.560547 101.101952 1714.619995 103.333931 1469.910034 105.450638 1407.579956 106.932877 1388.26001 108.486008 1387.219971 116.070938 17668.109375 116.077522 1538.939941 117.074867 3089.830078 125.000443 2811.189941 142.122345 2619.070068 143.010529 11717.730469 144.0811 2174.129883 199.073135 64318.820312 216.596542 1818.660034 243.099899 2628.280029 299.161926 18544.119141 381.31781 8955.679688 399.251526 2152.209961 415.430634 1710.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016293745 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=RYIQFUWFIFVRFQ-YCVJPRETSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293745 SCANS=11260 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293747 PEPMASS=596.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tryptophan_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)38-32(35(41)39-34(28(2)3)36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=DCSOUCAEFCKWHL-UYLJJLBQSA-N PUBMED=AP_186.mzML:scan:2638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293747 SCANS=11261 59.598721 1782.699951 59.96278 1861.51001 63.115459 1674.719971 81.070389 2695.97998 91.055008 2248.48999 92.545891 2577.919922 100.076157 4762.879883 119.08577 4270.430176 131.085052 2379.27002 133.101822 2747.169922 144.080872 180070.265625 145.101196 5809.910156 157.101151 3578.449951 159.11676 3564.120117 161.107117 17372.060547 161.130859 2871.189941 161.512802 1981.459961 164.110168 2187.01001 173.132614 2231.01001 184.052429 1923.910034 190.098618 2025.939941 199.147858 2578.429932 211.147736 2162.169922 213.164932 5250.580078 223.147675 3433.610107 225.163971 2557.02002 227.1436 2034.579956 227.179367 2247.030029 238.18306 2103.26001 243.14917 14449.610352 243.170959 2686.120117 319.241241 8576.269531 337.252747 25357.0 497.352844 96407.09375 515.36554 17342.400391 533.372314 6497.200195 591.166199 2093.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016293749 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=UGNJXLUXOQKEJL-OGARUXHRSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293749 SCANS=11262 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293751 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28+,29-/m1/s1 INCHIAUX=UGNJXLUXOQKEJL-ZNKHYAJZSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293751 SCANS=11263 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293753 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(4)5)30(35)32-27(31(36)37)24-25(2)3/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=PGONSRIERDGYRM-MFGUWNJPSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293753 SCANS=11264 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293756 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(2)3)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=WFXCPULRTRVFSX-YTMVLYRLSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293756 SCANS=11265 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293758 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-28(25(3)4)30(35)33-29(31(36)37)26(5)7-2/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=ZVNOOXRWYTYAIZ-OGARUXHRSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293758 SCANS=11266 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293760 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h26-28H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=BBJYUSSXAOEDOQ-NSOVKSMOSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293760 SCANS=11267 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293762 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_186.mzML:scan:3344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293762 SCANS=11268 53.899521 1216.949951 55.05529 8547.900391 57.070839 23185.470703 64.788986 1545.959961 65.710922 1268.939941 70.066078 8836.129883 71.139488 1824.900024 82.109291 1417.949951 83.086197 8897.889648 98.984581 11485.200195 101.096611 23009.560547 101.101952 1714.619995 103.333931 1469.910034 105.450638 1407.579956 106.932877 1388.26001 108.486008 1387.219971 116.070938 17668.109375 116.077522 1538.939941 117.074867 3089.830078 125.000443 2811.189941 142.122345 2619.070068 143.010529 11717.730469 144.0811 2174.129883 199.073135 64318.820312 216.596542 1818.660034 243.099899 2628.280029 299.161926 18544.119141 381.31781 8955.679688 399.251526 2152.209961 415.430634 1710.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016293764 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_186.mzML:scan:3344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293764 SCANS=11269 53.899521 1216.949951 55.05529 8547.900391 57.070839 23185.470703 64.788986 1545.959961 65.710922 1268.939941 70.066078 8836.129883 71.139488 1824.900024 82.109291 1417.949951 83.086197 8897.889648 98.984581 11485.200195 101.096611 23009.560547 101.101952 1714.619995 103.333931 1469.910034 105.450638 1407.579956 106.932877 1388.26001 108.486008 1387.219971 116.070938 17668.109375 116.077522 1538.939941 117.074867 3089.830078 125.000443 2811.189941 142.122345 2619.070068 143.010529 11717.730469 144.0811 2174.129883 199.073135 64318.820312 216.596542 1818.660034 243.099899 2628.280029 299.161926 18544.119141 381.31781 8955.679688 399.251526 2152.209961 415.430634 1710.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016293766 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_186.mzML:scan:3344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293766 SCANS=11270 53.899521 1216.949951 55.05529 8547.900391 57.070839 23185.470703 64.788986 1545.959961 65.710922 1268.939941 70.066078 8836.129883 71.139488 1824.900024 82.109291 1417.949951 83.086197 8897.889648 98.984581 11485.200195 101.096611 23009.560547 101.101952 1714.619995 103.333931 1469.910034 105.450638 1407.579956 106.932877 1388.26001 108.486008 1387.219971 116.070938 17668.109375 116.077522 1538.939941 117.074867 3089.830078 125.000443 2811.189941 142.122345 2619.070068 143.010529 11717.730469 144.0811 2174.129883 199.073135 64318.820312 216.596542 1818.660034 243.099899 2628.280029 299.161926 18544.119141 381.31781 8955.679688 399.251526 2152.209961 415.430634 1710.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016293768 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(26(2)3)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=JNARJUKTHUMGLM-YTMVLYRLSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293768 SCANS=11271 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293770 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=AP_186.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293770 SCANS=11272 53.846329 1503.099976 57.429482 1755.469971 71.086517 6503.450195 79.436592 1916.829956 79.441109 1689.530029 81.070831 2476.27002 86.097511 1949.560059 88.112717 30760.910156 92.547333 3413.27002 93.070923 4144.390137 95.086456 2540.899902 105.070663 7264.459961 107.086067 4123.25 109.101448 3440.100098 119.085999 4535.839844 121.101723 3633.709961 131.085724 3481.22998 133.10173 7215.580078 135.117233 4385.689941 142.122894 2523.850098 143.086273 3614.889893 145.101624 6734.660156 147.11734 7082.75 157.102097 5638.009766 159.117462 4606.609863 170.153763 36634.070312 170.16745 2705.280029 171.11731 5966.25 173.133102 3757.860107 175.148865 2708.379883 183.11795 2255.570068 184.170181 2826.300049 185.133011 6274.209961 187.148727 3768.600098 189.164368 3406.280029 196.171768 2521.810059 199.149017 6571.169922 209.13298 4671.950195 210.185318 3461.23999 213.163834 8806.669922 222.185745 2903.590088 227.145142 3076.669922 227.179688 7843.279785 236.202805 2808.469971 241.195633 8197.200195 269.565979 1881.420044 293.226807 2131.459961 295.241882 5925.060059 319.241608 11946.160156 337.252899 18708.599609 357.130035 2566.02002 415.67514 2209.139893 424.357208 120573.921875 442.367371 29014.910156 460.37735 4268.25 516.090332 2266.5 END IONS BEGIN IONS TITLE=CCMSLIB00016293772 PEPMASS=596.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)39-34(28(2)3)35(41)38-32(36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,41)(H,39,40)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=BSBYHEXCCOVDIS-UYLJJLBQSA-N PUBMED=AP_186.mzML:scan:2638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293772 SCANS=11273 59.598721 1782.699951 59.96278 1861.51001 63.115459 1674.719971 81.070389 2695.97998 91.055008 2248.48999 92.545891 2577.919922 100.076157 4762.879883 119.08577 4270.430176 131.085052 2379.27002 133.101822 2747.169922 144.080872 180070.265625 145.101196 5809.910156 157.101151 3578.449951 159.11676 3564.120117 161.107117 17372.060547 161.130859 2871.189941 161.512802 1981.459961 164.110168 2187.01001 173.132614 2231.01001 184.052429 1923.910034 190.098618 2025.939941 199.147858 2578.429932 211.147736 2162.169922 213.164932 5250.580078 223.147675 3433.610107 225.163971 2557.02002 227.1436 2034.579956 227.179367 2247.030029 238.18306 2103.26001 243.14917 14449.610352 243.170959 2686.120117 319.241241 8576.269531 337.252747 25357.0 497.352844 96407.09375 515.36554 17342.400391 533.372314 6497.200195 591.166199 2093.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016293773 PEPMASS=530.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-cysteine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CS)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C27H51N3O5S/c1-2-3-4-11-16-22(31)17-12-9-7-5-6-8-10-13-19-25(32)30-24(21-36)26(33)29-20-15-14-18-23(28)27(34)35/h9,12,22-24,31,36H,2-8,10-11,13-21,28H2,1H3,(H,29,33)(H,30,32)(H,34,35)/b12-9-/t22-,23+,24+/m1/s1 INCHIAUX=ZDCQUUUFVPDCAW-UIVMFUHVSA-N PUBMED=AP_182.mzML:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293773 SCANS=11274 52.805481 1641.439941 60.86908 1606.819946 64.538277 1766.540039 70.431976 1513.02002 89.884109 1712.77002 110.071693 59956.21875 133.101196 2681.199951 145.100906 2275.919922 147.11647 2729.320068 149.74086 1830.380005 156.064011 3769.719971 156.076843 72668.867188 179.714233 1748.609985 180.170441 1848.209961 184.485214 2296.600098 275.844482 2556.080078 306.190887 2109.850098 339.267853 2815.310059 466.341583 3423.610107 494.336761 17491.160156 512.348755 66825.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016293776 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_182.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293776 SCANS=11275 58.920391 1190.619995 71.086403 6998.109863 74.006683 2539.570068 74.024597 5832.990234 75.834373 1237.650024 77.167732 1261.589966 84.305107 1355.380005 99.081009 11229.400391 120.011787 11041.950195 120.99556 17357.75 122.027313 21352.109375 122.035797 1683.189941 124.112053 7141.640137 131.994064 2599.820068 136.394058 1530.859985 151.983398 24105.070312 153.998627 7963.870117 168.102402 3620.0 172.079147 9171.360352 177.999878 5740.100098 186.112869 3212.709961 195.026199 4800.939941 218.084412 128925.976562 218.154221 3270.810059 219.726028 1729.599976 220.10054 16719.710938 241.030762 37743.910156 256.164398 1583.579956 293.098785 1852.869995 339.105255 3888.280029 339.180634 2604.51001 339.219086 4096.220215 360.646149 1513.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016293778 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-17(25)23-16(19(27)24-18(26)10-14(21)20(28)29)9-12-11-22-15-7-5-4-6-13(12)15/h3-8,11,14,16,22H,2,9-10,21H2,1H3,(H,23,25)(H,28,29)(H,24,26,27)/b8-3+/t14-,16-/m0/s1 INCHIAUX=YLHUCDYBRSTCHZ-QHQUEMGESA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293778 SCANS=11276 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293780 PEPMASS=559.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)36-32(28(2)3)33(38)35-30(34(39)40)27-29-24-21-20-22-25-29/h20-22,24-25,28,30,32H,4-19,23,26-27H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)/t30-,32-/m0/s1 INCHIAUX=IFADJOMWADSTBR-CDZUIXILSA-N PUBMED=AP_182.mzML:scan:3092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293780 SCANS=11277 55.05508 3526.97998 56.648861 1724.98999 65.487053 1951.469971 69.070717 1832.819946 74.164093 2004.290039 81.070671 3033.26001 83.049828 45100.210938 84.081482 2215.159912 86.097069 60673.070312 90.676567 1746.400024 92.71505 1863.579956 95.085823 3656.899902 95.531113 1876.329956 103.123497 4789.810059 105.070107 4832.120117 107.086212 4723.810059 109.101578 6713.680176 111.310371 1983.209961 112.076309 9131.099609 119.085876 5360.529785 121.101379 4407.97998 131.085999 2730.51001 133.101395 4080.540039 135.116943 5156.830078 145.101242 3017.100098 147.117081 6699.919922 154.17131 1976.390015 157.101501 5239.649902 159.116623 6659.200195 160.693802 2094.060059 161.132675 2520.360107 161.48558 1937.410034 168.138275 66218.976562 171.116547 2456.75 173.131729 4438.819824 185.164841 169302.984375 199.147461 3261.330078 201.162872 5248.649902 211.146545 2588.350098 213.163879 2843.310059 215.179993 4899.0 225.164505 3831.159912 227.178024 2694.790039 229.159683 2052.219971 235.823288 2026.5 243.175476 2446.77002 243.210754 2624.449951 267.207611 5686.069824 295.239288 2667.409912 311.985382 2278.719971 320.682251 1908.73999 321.257111 8345.070312 339.267212 17164.839844 424.354065 7368.529785 441.385254 6753.459961 505.413391 7536.399902 523.426086 178361.75 541.436035 38887.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016293782 PEPMASS=530.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-lysine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C27H51N3O5S/c1-2-3-4-11-16-22(31)17-12-9-7-5-6-8-10-13-19-25(32)29-23(18-14-15-20-28)26(33)30-24(21-36)27(34)35/h9,12,22-24,31,36H,2-8,10-11,13-21,28H2,1H3,(H,29,32)(H,30,33)(H,34,35)/b12-9-/t22-,23+,24+/m1/s1 INCHIAUX=ZELPMCPQBMYHFF-UIVMFUHVSA-N PUBMED=AP_182.mzML:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293782 SCANS=11278 52.805481 1641.439941 60.86908 1606.819946 64.538277 1766.540039 70.431976 1513.02002 89.884109 1712.77002 110.071693 59956.21875 133.101196 2681.199951 145.100906 2275.919922 147.11647 2729.320068 149.74086 1830.380005 156.064011 3769.719971 156.076843 72668.867188 179.714233 1748.609985 180.170441 1848.209961 184.485214 2296.600098 275.844482 2556.080078 306.190887 2109.850098 339.267853 2815.310059 466.341583 3423.610107 494.336761 17491.160156 512.348755 66825.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016293784 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_182.mzML:scan:3186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293784 SCANS=11279 52.816238 1321.199951 55.05508 8119.649902 55.251438 1662.660034 57.070808 20105.320312 59.050171 2419.22998 67.055206 2232.800049 69.070793 3285.870117 70.065979 78626.84375 71.069359 17881.609375 71.319397 1760.060059 81.070992 1896.319946 83.086143 11260.700195 95.086533 3858.209961 98.984612 10663.410156 101.096481 22383.490234 109.101288 2285.139893 116.070999 189760.640625 117.074364 53333.449219 121.101631 1591.609985 125.000137 3245.540039 142.122711 2868.689941 143.010544 12074.169922 144.081024 3345.189941 165.557632 1906.439941 199.073044 60205.539062 299.161591 17516.119141 306.498138 1632.209961 335.314056 7504.129883 381.319183 104398.890625 399.430389 4771.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016293786 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_182.mzML:scan:3186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293786 SCANS=11280 52.816238 1321.199951 55.05508 8119.649902 55.251438 1662.660034 57.070808 20105.320312 59.050171 2419.22998 67.055206 2232.800049 69.070793 3285.870117 70.065979 78626.84375 71.069359 17881.609375 71.319397 1760.060059 81.070992 1896.319946 83.086143 11260.700195 95.086533 3858.209961 98.984612 10663.410156 101.096481 22383.490234 109.101288 2285.139893 116.070999 189760.640625 117.074364 53333.449219 121.101631 1591.609985 125.000137 3245.540039 142.122711 2868.689941 143.010544 12074.169922 144.081024 3345.189941 165.557632 1906.439941 199.073044 60205.539062 299.161591 17516.119141 306.498138 1632.209961 335.314056 7504.129883 381.319183 104398.890625 399.430389 4771.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016293788 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_182.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293788 SCANS=11281 51.782249 1247.310059 59.22271 1341.410034 59.226318 1253.449951 64.849922 1242.089966 72.615494 1334.319946 74.012581 1416.300049 79.05455 1455.810059 92.554047 1769.800049 93.070663 3594.280029 95.049896 1702.319946 103.054764 20943.460938 107.04966 5728.410156 107.991829 1488.540039 120.081047 449568.125 131.049149 10768.429688 149.059647 14357.879883 166.086258 253942.53125 192.312805 1505.709961 217.890213 1491.319946 235.561798 1576.069946 249.414902 1577.72998 254.399536 1404.22998 278.440735 1757.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016293790 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-18(26)23-15(10-17(21)25)19(27)24-16(20(28)29)9-12-11-22-14-7-5-4-6-13(12)14/h3-8,11,15-16,22H,2,9-10H2,1H3,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/b8-3+/t15-,16-/m0/s1 INCHIAUX=OFZVXPKEVCPLFG-WOKDRWNGSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293790 SCANS=11282 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293792 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-3-11(2)18(26)23-15(9-17(21)25)19(27)24-16(20(28)29)8-12-10-22-14-7-5-4-6-13(12)14/h3-7,10,15-16,22H,8-9H2,1-2H3,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/b11-3+/t15-,16-/m0/s1 INCHIAUX=KOJHHHGCBRMDML-QBZZVYAZSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293792 SCANS=11283 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293794 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ZXBDGIHUKOUKSQ-LYDQXETESA-N PUBMED=AP_182.mzML:scan:3673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293794 SCANS=11284 53.417629 1537.880005 54.296188 1685.660034 55.05497 1842.819946 56.058632 2042.609985 70.991707 1955.150024 72.045273 11549.269531 85.972282 2155.550049 88.112923 6472.930176 98.129517 1945.310059 102.716667 2039.180054 114.091957 3646.699951 128.10704 2271.179932 136.400467 2279.870117 137.689148 2013.819946 142.123306 3373.610107 147.911652 2128.870117 170.15477 2694.050049 308.294708 86330.476562 350.340637 3156.179932 351.346252 7495.350098 352.348267 7568.439941 353.35141 3305.73999 609.651917 2619.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016293796 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-18(26)23-15(10-17(21)25)19(27)24-16(20(28)29)9-12-11-22-14-7-5-4-6-13(12)14/h2,4-7,11,15-16,22H,1,3,8-10H2,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/t15-,16-/m0/s1 INCHIAUX=LIBJQYQDMJIBRZ-HOTGVXAUSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293796 SCANS=11285 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293798 PEPMASS=487.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)31-26(29(35)30-24-28(33)34)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26H,2-8,11-15,19,22-24H2,1H3,(H,30,35)(H,31,32)(H,33,34)/b10-9-/t26-/m0/s1 INCHIAUX=CYFNYKARGBEUKU-IMHHWWNFSA-N PUBMED=AP_182.mzML:scan:3193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293798 SCANS=11286 50.950851 1297.640015 52.31567 1301.609985 56.238491 1481.650024 95.086487 2235.060059 117.057167 1976.640015 118.06575 8237.769531 130.065262 11889.30957 132.080917 12017.019531 144.081055 9912.780273 146.060013 62481.339844 159.09169 81648.203125 160.075851 3273.679932 169.076431 2436.199951 170.060303 7969.330078 183.343918 1762.380005 187.087051 3175.179932 188.070602 178707.0625 205.097153 85122.796875 205.117035 3306.080078 241.996231 1824.410034 295.225616 2084.51001 302.732849 2131.129883 328.783356 1882.130005 352.838074 1887.699951 423.337341 12678.030273 469.34433 4690.310059 487.390717 5251.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016293800 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_182.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293800 SCANS=11287 51.782249 1247.310059 59.22271 1341.410034 59.226318 1253.449951 64.849922 1242.089966 72.615494 1334.319946 74.012581 1416.300049 79.05455 1455.810059 92.554047 1769.800049 93.070663 3594.280029 95.049896 1702.319946 103.054764 20943.460938 107.04966 5728.410156 107.991829 1488.540039 120.081047 449568.125 131.049149 10768.429688 149.059647 14357.879883 166.086258 253942.53125 192.312805 1505.709961 217.890213 1491.319946 235.561798 1576.069946 249.414902 1577.72998 254.399536 1404.22998 278.440735 1757.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016293802 PEPMASS=291.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(20)17-12(15(21)16-9-13(18)19)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,21)(H,17,20)(H,18,19)/t12-/m0/s1 INCHIAUX=DJTHSTREGJEHKK-LBPRGKRZSA-N PUBMED=AP_182.mzML:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293802 SCANS=11288 51.299278 1014.97998 53.072639 1159.77002 54.707439 1300.810059 61.55912 1267.170044 61.668129 1248.189941 64.907516 1040.599976 75.635483 1190.219971 105.054764 1777.369995 118.065643 3733.51001 130.065414 17555.730469 130.76712 1284.069946 132.080994 9034.25 142.038498 1522.930054 142.064972 3084.040039 143.072586 1866.47998 144.080765 27890.720703 144.101456 1439.130005 146.060028 23639.380859 159.091721 49169.449219 160.075287 1751.910034 161.05864 2946.590088 168.080566 3695.800049 170.060257 8343.879883 173.106598 7330.100098 179.069855 1643.689941 186.091217 15951.280273 188.070602 58373.578125 205.097092 13529.599609 213.102463 3904.51001 227.11853 2820.300049 245.128342 31395.310547 281.881104 1456.48999 310.098022 1316.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016293804 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_182.mzML:scan:3186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293804 SCANS=11289 52.816238 1321.199951 55.05508 8119.649902 55.251438 1662.660034 57.070808 20105.320312 59.050171 2419.22998 67.055206 2232.800049 69.070793 3285.870117 70.065979 78626.84375 71.069359 17881.609375 71.319397 1760.060059 81.070992 1896.319946 83.086143 11260.700195 95.086533 3858.209961 98.984612 10663.410156 101.096481 22383.490234 109.101288 2285.139893 116.070999 189760.640625 117.074364 53333.449219 121.101631 1591.609985 125.000137 3245.540039 142.122711 2868.689941 143.010544 12074.169922 144.081024 3345.189941 165.557632 1906.439941 199.073044 60205.539062 299.161591 17516.119141 306.498138 1632.209961 335.314056 7504.129883 381.319183 104398.890625 399.430389 4771.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016293806 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_182.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293806 SCANS=11290 58.920391 1190.619995 71.086403 6998.109863 74.006683 2539.570068 74.024597 5832.990234 75.834373 1237.650024 77.167732 1261.589966 84.305107 1355.380005 99.081009 11229.400391 120.011787 11041.950195 120.99556 17357.75 122.027313 21352.109375 122.035797 1683.189941 124.112053 7141.640137 131.994064 2599.820068 136.394058 1530.859985 151.983398 24105.070312 153.998627 7963.870117 168.102402 3620.0 172.079147 9171.360352 177.999878 5740.100098 186.112869 3212.709961 195.026199 4800.939941 218.084412 128925.976562 218.154221 3270.810059 219.726028 1729.599976 220.10054 16719.710938 241.030762 37743.910156 256.164398 1583.579956 293.098785 1852.869995 339.105255 3888.280029 339.180634 2604.51001 339.219086 4096.220215 360.646149 1513.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016293808 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_182.mzML:scan:3186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293808 SCANS=11291 52.816238 1321.199951 55.05508 8119.649902 55.251438 1662.660034 57.070808 20105.320312 59.050171 2419.22998 67.055206 2232.800049 69.070793 3285.870117 70.065979 78626.84375 71.069359 17881.609375 71.319397 1760.060059 81.070992 1896.319946 83.086143 11260.700195 95.086533 3858.209961 98.984612 10663.410156 101.096481 22383.490234 109.101288 2285.139893 116.070999 189760.640625 117.074364 53333.449219 121.101631 1591.609985 125.000137 3245.540039 142.122711 2868.689941 143.010544 12074.169922 144.081024 3345.189941 165.557632 1906.439941 199.073044 60205.539062 299.161591 17516.119141 306.498138 1632.209961 335.314056 7504.129883 381.319183 104398.890625 399.430389 4771.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016293810 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-18(26)23-15(19(27)24-16(20(28)29)10-17(21)25)9-12-11-22-14-7-5-4-6-13(12)14/h3-8,11,15-16,22H,2,9-10H2,1H3,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/b8-3+/t15-,16-/m0/s1 INCHIAUX=UUJGIYAMMFYEMD-WOKDRWNGSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293810 SCANS=11292 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293812 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_182.mzML:scan:3186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293812 SCANS=11293 52.816238 1321.199951 55.05508 8119.649902 55.251438 1662.660034 57.070808 20105.320312 59.050171 2419.22998 67.055206 2232.800049 69.070793 3285.870117 70.065979 78626.84375 71.069359 17881.609375 71.319397 1760.060059 81.070992 1896.319946 83.086143 11260.700195 95.086533 3858.209961 98.984612 10663.410156 101.096481 22383.490234 109.101288 2285.139893 116.070999 189760.640625 117.074364 53333.449219 121.101631 1591.609985 125.000137 3245.540039 142.122711 2868.689941 143.010544 12074.169922 144.081024 3345.189941 165.557632 1906.439941 199.073044 60205.539062 299.161591 17516.119141 306.498138 1632.209961 335.314056 7504.129883 381.319183 104398.890625 399.430389 4771.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016293814 PEPMASS=530.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-cysteine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C27H51N3O5S/c1-2-3-4-11-16-22(31)17-12-9-7-5-6-8-10-13-19-25(32)29-24(21-36)26(33)30-23(27(34)35)18-14-15-20-28/h9,12,22-24,31,36H,2-8,10-11,13-21,28H2,1H3,(H,29,32)(H,30,33)(H,34,35)/b12-9-/t22-,23+,24+/m1/s1 INCHIAUX=OSHIURZENPDFMU-UIVMFUHVSA-N PUBMED=AP_182.mzML:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293814 SCANS=11294 52.805481 1641.439941 60.86908 1606.819946 64.538277 1766.540039 70.431976 1513.02002 89.884109 1712.77002 110.071693 59956.21875 133.101196 2681.199951 145.100906 2275.919922 147.11647 2729.320068 149.74086 1830.380005 156.064011 3769.719971 156.076843 72668.867188 179.714233 1748.609985 180.170441 1848.209961 184.485214 2296.600098 275.844482 2556.080078 306.190887 2109.850098 339.267853 2815.310059 466.341583 3423.610107 494.336761 17491.160156 512.348755 66825.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016293816 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_182.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293816 SCANS=11295 51.782249 1247.310059 59.22271 1341.410034 59.226318 1253.449951 64.849922 1242.089966 72.615494 1334.319946 74.012581 1416.300049 79.05455 1455.810059 92.554047 1769.800049 93.070663 3594.280029 95.049896 1702.319946 103.054764 20943.460938 107.04966 5728.410156 107.991829 1488.540039 120.081047 449568.125 131.049149 10768.429688 149.059647 14357.879883 166.086258 253942.53125 192.312805 1505.709961 217.890213 1491.319946 235.561798 1576.069946 249.414902 1577.72998 254.399536 1404.22998 278.440735 1757.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016293818 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-11(2)18(26)23-16(9-12-10-22-15-6-4-3-5-13(12)15)19(27)24-17(25)8-7-14(21)20(28)29/h3-6,10,14,16,22H,1,7-9,21H2,2H3,(H,23,26)(H,28,29)(H,24,25,27)/t14-,16-/m0/s1 INCHIAUX=NMDIUCJSVKKFHL-HOCLYGCPSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293818 SCANS=11296 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293820 PEPMASS=559.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)35-30(27-29-24-21-20-22-25-29)33(38)36-32(28(2)3)34(39)40/h20-22,24-25,28,30,32H,4-19,23,26-27H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/t30-,32-/m0/s1 INCHIAUX=IKWMCBRHOQKVSM-CDZUIXILSA-N PUBMED=AP_182.mzML:scan:3092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293820 SCANS=11297 55.05508 3526.97998 56.648861 1724.98999 65.487053 1951.469971 69.070717 1832.819946 74.164093 2004.290039 81.070671 3033.26001 83.049828 45100.210938 84.081482 2215.159912 86.097069 60673.070312 90.676567 1746.400024 92.71505 1863.579956 95.085823 3656.899902 95.531113 1876.329956 103.123497 4789.810059 105.070107 4832.120117 107.086212 4723.810059 109.101578 6713.680176 111.310371 1983.209961 112.076309 9131.099609 119.085876 5360.529785 121.101379 4407.97998 131.085999 2730.51001 133.101395 4080.540039 135.116943 5156.830078 145.101242 3017.100098 147.117081 6699.919922 154.17131 1976.390015 157.101501 5239.649902 159.116623 6659.200195 160.693802 2094.060059 161.132675 2520.360107 161.48558 1937.410034 168.138275 66218.976562 171.116547 2456.75 173.131729 4438.819824 185.164841 169302.984375 199.147461 3261.330078 201.162872 5248.649902 211.146545 2588.350098 213.163879 2843.310059 215.179993 4899.0 225.164505 3831.159912 227.178024 2694.790039 229.159683 2052.219971 235.823288 2026.5 243.175476 2446.77002 243.210754 2624.449951 267.207611 5686.069824 295.239288 2667.409912 311.985382 2278.719971 320.682251 1908.73999 321.257111 8345.070312 339.267212 17164.839844 424.354065 7368.529785 441.385254 6753.459961 505.413391 7536.399902 523.426086 178361.75 541.436035 38887.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016293822 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-11(2)18(26)23-15(7-8-17(21)25)19(27)24-16(20(28)29)9-12-10-22-14-6-4-3-5-13(12)14/h3-6,10,15-16,22H,1,7-9H2,2H3,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/t15-,16-/m0/s1 INCHIAUX=AZTGIBMEUIEELF-HOTGVXAUSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293822 SCANS=11298 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293824 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-3-11(2)18(26)24-17(25)9-14(21)19(27)23-16(20(28)29)8-12-10-22-15-7-5-4-6-13(12)15/h3-7,10,14,16,22H,8-9,21H2,1-2H3,(H,23,27)(H,28,29)(H,24,25,26)/b11-3+/t14-,16-/m0/s1 INCHIAUX=FTRVELBSYBRFHJ-KXUYYEAOSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293824 SCANS=11299 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293826 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-18(26)23-15(19(27)24-16(20(28)29)10-17(21)25)9-12-11-22-14-7-5-4-6-13(12)14/h2,4-7,11,15-16,22H,1,3,8-10H2,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/t15-,16-/m0/s1 INCHIAUX=QQDNHWFEWPQRDN-HOTGVXAUSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293826 SCANS=11300 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293828 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)41-36(4)39(44)42-37(40(45)46)34-35(2)3/h35-37H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=NSBDDNYAKOVOGR-BCRBLDSWSA-N PUBMED=AP_182.mzML:scan:3673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293828 SCANS=11301 53.417629 1537.880005 54.296188 1685.660034 55.05497 1842.819946 56.058632 2042.609985 70.991707 1955.150024 72.045273 11549.269531 85.972282 2155.550049 88.112923 6472.930176 98.129517 1945.310059 102.716667 2039.180054 114.091957 3646.699951 128.10704 2271.179932 136.400467 2279.870117 137.689148 2013.819946 142.123306 3373.610107 147.911652 2128.870117 170.15477 2694.050049 308.294708 86330.476562 350.340637 3156.179932 351.346252 7495.350098 352.348267 7568.439941 353.35141 3305.73999 609.651917 2619.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016293830 PEPMASS=291.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(19)16-9-13(18)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=BXKNAXPTGOHKJJ-LBPRGKRZSA-N PUBMED=AP_182.mzML:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293830 SCANS=11302 51.299278 1014.97998 53.072639 1159.77002 54.707439 1300.810059 61.55912 1267.170044 61.668129 1248.189941 64.907516 1040.599976 75.635483 1190.219971 105.054764 1777.369995 118.065643 3733.51001 130.065414 17555.730469 130.76712 1284.069946 132.080994 9034.25 142.038498 1522.930054 142.064972 3084.040039 143.072586 1866.47998 144.080765 27890.720703 144.101456 1439.130005 146.060028 23639.380859 159.091721 49169.449219 160.075287 1751.910034 161.05864 2946.590088 168.080566 3695.800049 170.060257 8343.879883 173.106598 7330.100098 179.069855 1643.689941 186.091217 15951.280273 188.070602 58373.578125 205.097092 13529.599609 213.102463 3904.51001 227.11853 2820.300049 245.128342 31395.310547 281.881104 1456.48999 310.098022 1316.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016293832 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_182.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293832 SCANS=11303 58.920391 1190.619995 71.086403 6998.109863 74.006683 2539.570068 74.024597 5832.990234 75.834373 1237.650024 77.167732 1261.589966 84.305107 1355.380005 99.081009 11229.400391 120.011787 11041.950195 120.99556 17357.75 122.027313 21352.109375 122.035797 1683.189941 124.112053 7141.640137 131.994064 2599.820068 136.394058 1530.859985 151.983398 24105.070312 153.998627 7963.870117 168.102402 3620.0 172.079147 9171.360352 177.999878 5740.100098 186.112869 3212.709961 195.026199 4800.939941 218.084412 128925.976562 218.154221 3270.810059 219.726028 1729.599976 220.10054 16719.710938 241.030762 37743.910156 256.164398 1583.579956 293.098785 1852.869995 339.105255 3888.280029 339.180634 2604.51001 339.219086 4096.220215 360.646149 1513.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016293834 PEPMASS=557.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)35-30(27-29-24-21-20-22-25-29)33(38)36-32(28(2)3)34(39)40/h11-12,20-22,24-25,28,30,32H,4-10,13-19,23,26-27H2,1-3H3,(H,35,37)(H,36,38)(H,39,40)/b12-11-/t30-,32-/m0/s1 INCHIAUX=UONLFOKMTFWLTK-TWGOSUNFSA-N PUBMED=AP_182.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293834 SCANS=11304 56.8144 1844.839966 67.054893 3082.080078 79.055069 2516.25 81.070396 7144.029785 91.054718 6949.919922 92.546883 3982.870117 93.070343 12194.009766 95.086082 8550.330078 95.520126 2437.810059 97.101158 2632.77002 100.076317 10818.450195 102.929558 2074.629883 103.054588 3413.72998 103.991539 1905.5 104.870987 2159.639893 105.070351 9178.200195 107.085991 14677.589844 109.10125 10063.169922 119.085831 14103.959961 121.065041 213951.859375 121.101372 15494.849609 131.085648 6659.430176 133.101517 15462.620117 135.117279 16390.949219 136.075668 2283.850098 138.091339 85877.1875 145.101181 13488.849609 147.116653 23956.789062 149.132462 14025.089844 157.100815 2673.939941 159.116776 17992.189453 161.13208 15683.69043 163.111267 2181.540039 163.148285 7442.040039 164.070663 7207.660156 169.101181 2188.959961 173.13269 7168.259766 175.148026 8123.200195 177.127701 4928.640137 177.166412 1967.939941 185.13208 6775.290039 187.11232 2669.01001 187.14827 11769.780273 189.126633 3888.469971 189.164459 6547.319824 191.143097 4805.27002 192.101883 3303.01001 199.148346 6468.680176 201.163849 26462.259766 205.159744 3281.850098 211.148148 3679.73999 213.163956 3453.870117 215.179413 29957.669922 217.195755 3148.320068 220.133011 62416.410156 225.163956 3632.350098 227.179504 3723.23999 229.158218 5413.439941 229.19548 11293.389648 234.148453 14214.570312 239.180374 2570.409912 241.194504 5053.370117 243.174469 6208.47998 243.211716 12150.980469 246.148193 2251.810059 248.164627 6295.660156 260.164276 4466.27002 262.180206 4257.509766 263.857391 2193.639893 274.180939 6426.060059 288.196106 3129.889893 297.256836 2713.060059 300.195496 7210.700195 302.209503 3039.290039 307.250183 2488.350098 314.212433 5704.220215 321.258057 13293.419922 326.210938 2788.189941 328.226288 5958.180176 339.267639 25322.890625 342.242401 4950.569824 354.243164 2390.48999 367.952637 2401.320068 368.258545 4957.450195 376.330566 2437.969971 380.258545 4640.580078 476.352295 308079.1875 494.362518 153942.875 494.436523 3973.790039 557.392029 71186.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016293836 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-17(25)24-18(26)10-14(21)19(27)23-16(20(28)29)9-12-11-22-15-7-5-4-6-13(12)15/h3-8,11,14,16,22H,2,9-10,21H2,1H3,(H,23,27)(H,28,29)(H,24,25,26)/b8-3+/t14-,16-/m0/s1 INCHIAUX=SPMDSGUAVQQRIO-QHQUEMGESA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293836 SCANS=11305 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293838 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_182.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293838 SCANS=11306 51.782249 1247.310059 59.22271 1341.410034 59.226318 1253.449951 64.849922 1242.089966 72.615494 1334.319946 74.012581 1416.300049 79.05455 1455.810059 92.554047 1769.800049 93.070663 3594.280029 95.049896 1702.319946 103.054764 20943.460938 107.04966 5728.410156 107.991829 1488.540039 120.081047 449568.125 131.049149 10768.429688 149.059647 14357.879883 166.086258 253942.53125 192.312805 1505.709961 217.890213 1491.319946 235.561798 1576.069946 249.414902 1577.72998 254.399536 1404.22998 278.440735 1757.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016293840 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-3-11(2)18(26)23-16(19(27)24-17(25)9-14(21)20(28)29)8-12-10-22-15-7-5-4-6-13(12)15/h3-7,10,14,16,22H,8-9,21H2,1-2H3,(H,23,26)(H,28,29)(H,24,25,27)/b11-3+/t14-,16-/m0/s1 INCHIAUX=UOEUSSQGCBWPIU-KXUYYEAOSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293840 SCANS=11307 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293842 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-asparagine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-17(25)24-18(26)10-14(21)19(27)23-16(20(28)29)9-12-11-22-15-7-5-4-6-13(12)15/h2,4-7,11,14,16,22H,1,3,8-10,21H2,(H,23,27)(H,28,29)(H,24,25,26)/t14-,16-/m0/s1 INCHIAUX=VVEGVMMMWLLOKU-HOCLYGCPSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293842 SCANS=11308 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293843 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-2-3-8-17(25)23-16(19(27)24-18(26)10-14(21)20(28)29)9-12-11-22-15-7-5-4-6-13(12)15/h2,4-7,11,14,16,22H,1,3,8-10,21H2,(H,23,25)(H,28,29)(H,24,26,27)/t14-,16-/m0/s1 INCHIAUX=WCKOLSCCVFBNHO-HOCLYGCPSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293843 SCANS=11309 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293845 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_182.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293845 SCANS=11310 58.920391 1190.619995 71.086403 6998.109863 74.006683 2539.570068 74.024597 5832.990234 75.834373 1237.650024 77.167732 1261.589966 84.305107 1355.380005 99.081009 11229.400391 120.011787 11041.950195 120.99556 17357.75 122.027313 21352.109375 122.035797 1683.189941 124.112053 7141.640137 131.994064 2599.820068 136.394058 1530.859985 151.983398 24105.070312 153.998627 7963.870117 168.102402 3620.0 172.079147 9171.360352 177.999878 5740.100098 186.112869 3212.709961 195.026199 4800.939941 218.084412 128925.976562 218.154221 3270.810059 219.726028 1729.599976 220.10054 16719.710938 241.030762 37743.910156 256.164398 1583.579956 293.098785 1852.869995 339.105255 3888.280029 339.180634 2604.51001 339.219086 4096.220215 360.646149 1513.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016293848 PEPMASS=530.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(R,Z)-12-hydroxyoctadec-9-enoic-acid_L-lysine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C27H51N3O5S/c1-2-3-4-11-16-22(31)17-12-9-7-5-6-8-10-13-19-25(32)29-20-15-14-18-23(28)26(33)30-24(21-36)27(34)35/h9,12,22-24,31,36H,2-8,10-11,13-21,28H2,1H3,(H,29,32)(H,30,33)(H,34,35)/b12-9-/t22-,23+,24+/m1/s1 INCHIAUX=NUPIZJXSBFPZLW-UIVMFUHVSA-N PUBMED=AP_182.mzML:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293848 SCANS=11311 52.805481 1641.439941 60.86908 1606.819946 64.538277 1766.540039 70.431976 1513.02002 89.884109 1712.77002 110.071693 59956.21875 133.101196 2681.199951 145.100906 2275.919922 147.11647 2729.320068 149.74086 1830.380005 156.064011 3769.719971 156.076843 72668.867188 179.714233 1748.609985 180.170441 1848.209961 184.485214 2296.600098 275.844482 2556.080078 306.190887 2109.850098 339.267853 2815.310059 466.341583 3423.610107 494.336761 17491.160156 512.348755 66825.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016293850 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamine_L-tryptophan (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-11(2)18(26)24-17(25)8-7-14(21)19(27)23-16(20(28)29)9-12-10-22-15-6-4-3-5-13(12)15/h3-6,10,14,16,22H,1,7-9,21H2,2H3,(H,23,27)(H,28,29)(H,24,25,26)/t14-,16-/m0/s1 INCHIAUX=HVGIBLDAKKBEJW-HOCLYGCPSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293850 SCANS=11312 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293852 PEPMASS=557.431 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(37)36-32(28(2)3)33(38)35-30(34(39)40)27-29-24-21-20-22-25-29/h11-12,20-22,24-25,28,30,32H,4-10,13-19,23,26-27H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)/b12-11-/t30-,32-/m0/s1 INCHIAUX=OHLDUZPZNXNMPN-TWGOSUNFSA-N PUBMED=AP_182.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293852 SCANS=11313 56.8144 1844.839966 67.054893 3082.080078 79.055069 2516.25 81.070396 7144.029785 91.054718 6949.919922 92.546883 3982.870117 93.070343 12194.009766 95.086082 8550.330078 95.520126 2437.810059 97.101158 2632.77002 100.076317 10818.450195 102.929558 2074.629883 103.054588 3413.72998 103.991539 1905.5 104.870987 2159.639893 105.070351 9178.200195 107.085991 14677.589844 109.10125 10063.169922 119.085831 14103.959961 121.065041 213951.859375 121.101372 15494.849609 131.085648 6659.430176 133.101517 15462.620117 135.117279 16390.949219 136.075668 2283.850098 138.091339 85877.1875 145.101181 13488.849609 147.116653 23956.789062 149.132462 14025.089844 157.100815 2673.939941 159.116776 17992.189453 161.13208 15683.69043 163.111267 2181.540039 163.148285 7442.040039 164.070663 7207.660156 169.101181 2188.959961 173.13269 7168.259766 175.148026 8123.200195 177.127701 4928.640137 177.166412 1967.939941 185.13208 6775.290039 187.11232 2669.01001 187.14827 11769.780273 189.126633 3888.469971 189.164459 6547.319824 191.143097 4805.27002 192.101883 3303.01001 199.148346 6468.680176 201.163849 26462.259766 205.159744 3281.850098 211.148148 3679.73999 213.163956 3453.870117 215.179413 29957.669922 217.195755 3148.320068 220.133011 62416.410156 225.163956 3632.350098 227.179504 3723.23999 229.158218 5413.439941 229.19548 11293.389648 234.148453 14214.570312 239.180374 2570.409912 241.194504 5053.370117 243.174469 6208.47998 243.211716 12150.980469 246.148193 2251.810059 248.164627 6295.660156 260.164276 4466.27002 262.180206 4257.509766 263.857391 2193.639893 274.180939 6426.060059 288.196106 3129.889893 297.256836 2713.060059 300.195496 7210.700195 302.209503 3039.290039 307.250183 2488.350098 314.212433 5704.220215 321.258057 13293.419922 326.210938 2788.189941 328.226288 5958.180176 339.267639 25322.890625 342.242401 4950.569824 354.243164 2390.48999 367.952637 2401.320068 368.258545 4957.450195 376.330566 2437.969971 380.258545 4640.580078 476.352295 308079.1875 494.362518 153942.875 494.436523 3973.790039 557.392029 71186.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016293853 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)41-36(4)39(44)42-38(40(45)46)35(3)6-2/h35-36,38H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ULDGKKHTQVDCAD-LYDQXETESA-N PUBMED=AP_182.mzML:scan:3673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293853 SCANS=11314 53.417629 1537.880005 54.296188 1685.660034 55.05497 1842.819946 56.058632 2042.609985 70.991707 1955.150024 72.045273 11549.269531 85.972282 2155.550049 88.112923 6472.930176 98.129517 1945.310059 102.716667 2039.180054 114.091957 3646.699951 128.10704 2271.179932 136.400467 2279.870117 137.689148 2013.819946 142.123306 3373.610107 147.911652 2128.870117 170.15477 2694.050049 308.294708 86330.476562 350.340637 3156.179932 351.346252 7495.350098 352.348267 7568.439941 353.35141 3305.73999 609.651917 2619.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016293855 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_182.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293855 SCANS=11315 51.782249 1247.310059 59.22271 1341.410034 59.226318 1253.449951 64.849922 1242.089966 72.615494 1334.319946 74.012581 1416.300049 79.05455 1455.810059 92.554047 1769.800049 93.070663 3594.280029 95.049896 1702.319946 103.054764 20943.460938 107.04966 5728.410156 107.991829 1488.540039 120.081047 449568.125 131.049149 10768.429688 149.059647 14357.879883 166.086258 253942.53125 192.312805 1505.709961 217.890213 1491.319946 235.561798 1576.069946 249.414902 1577.72998 254.399536 1404.22998 278.440735 1757.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016293857 PEPMASS=487.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)30-24-28(33)31-26(29(34)35)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26H,2-8,11-15,19,22-24H2,1H3,(H,30,32)(H,31,33)(H,34,35)/b10-9-/t26-/m0/s1 INCHIAUX=VLQBVXKJCBMHLJ-IMHHWWNFSA-N PUBMED=AP_182.mzML:scan:3193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293857 SCANS=11316 50.950851 1297.640015 52.31567 1301.609985 56.238491 1481.650024 95.086487 2235.060059 117.057167 1976.640015 118.06575 8237.769531 130.065262 11889.30957 132.080917 12017.019531 144.081055 9912.780273 146.060013 62481.339844 159.09169 81648.203125 160.075851 3273.679932 169.076431 2436.199951 170.060303 7969.330078 183.343918 1762.380005 187.087051 3175.179932 188.070602 178707.0625 205.097153 85122.796875 205.117035 3306.080078 241.996231 1824.410034 295.225616 2084.51001 302.732849 2131.129883 328.783356 1882.130005 352.838074 1887.699951 423.337341 12678.030273 469.34433 4690.310059 487.390717 5251.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016293859 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-3-11(2)18(26)23-15(19(27)24-16(20(28)29)9-17(21)25)8-12-10-22-14-7-5-4-6-13(12)14/h3-7,10,15-16,22H,8-9H2,1-2H3,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/b11-3+/t15-,16-/m0/s1 INCHIAUX=ULIWZFWUXYFGDI-QBZZVYAZSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293859 SCANS=11317 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293861 PEPMASS=401.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H24N4O5/c1-11(2)18(26)24-16(9-12-10-22-14-6-4-3-5-13(12)14)19(27)23-15(20(28)29)7-8-17(21)25/h3-6,10,15-16,22H,1,7-9H2,2H3,(H2,21,25)(H,23,27)(H,24,26)(H,28,29)/t15-,16-/m0/s1 INCHIAUX=PRJUGWPKUHOGQL-HOTGVXAUSA-N PUBMED=AP_182.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293861 SCANS=11318 55.383461 1074.790039 67.791557 1915.099976 81.230797 1679.97998 92.553543 1500.650024 101.182648 1606.599976 117.070099 3454.070068 144.080917 66018.898438 157.076126 14183.969727 193.135391 1590.27002 197.094818 9791.450195 210.102432 12444.459961 258.105835 110459.273438 305.920837 1703.939941 401.17868 27735.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016293864 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_182.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293864 SCANS=11319 58.920391 1190.619995 71.086403 6998.109863 74.006683 2539.570068 74.024597 5832.990234 75.834373 1237.650024 77.167732 1261.589966 84.305107 1355.380005 99.081009 11229.400391 120.011787 11041.950195 120.99556 17357.75 122.027313 21352.109375 122.035797 1683.189941 124.112053 7141.640137 131.994064 2599.820068 136.394058 1530.859985 151.983398 24105.070312 153.998627 7963.870117 168.102402 3620.0 172.079147 9171.360352 177.999878 5740.100098 186.112869 3212.709961 195.026199 4800.939941 218.084412 128925.976562 218.154221 3270.810059 219.726028 1729.599976 220.10054 16719.710938 241.030762 37743.910156 256.164398 1583.579956 293.098785 1852.869995 339.105255 3888.280029 339.180634 2604.51001 339.219086 4096.220215 360.646149 1513.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016293866 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36+,38-/m1/s1 INCHIAUX=ZXBDGIHUKOUKSQ-KAVYFVQBSA-N PUBMED=AP_182.mzML:scan:3673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293866 SCANS=11320 53.417629 1537.880005 54.296188 1685.660034 55.05497 1842.819946 56.058632 2042.609985 70.991707 1955.150024 72.045273 11549.269531 85.972282 2155.550049 88.112923 6472.930176 98.129517 1945.310059 102.716667 2039.180054 114.091957 3646.699951 128.10704 2271.179932 136.400467 2279.870117 137.689148 2013.819946 142.123306 3373.610107 147.911652 2128.870117 170.15477 2694.050049 308.294708 86330.476562 350.340637 3156.179932 351.346252 7495.350098 352.348267 7568.439941 353.35141 3305.73999 609.651917 2619.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016293868 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)42-37(34-35(2)3)39(44)41-36(4)40(45)46/h35-37H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=SGXRMCACFYVAAC-BCRBLDSWSA-N PUBMED=AP_182.mzML:scan:3673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293868 SCANS=11321 53.417629 1537.880005 54.296188 1685.660034 55.05497 1842.819946 56.058632 2042.609985 70.991707 1955.150024 72.045273 11549.269531 85.972282 2155.550049 88.112923 6472.930176 98.129517 1945.310059 102.716667 2039.180054 114.091957 3646.699951 128.10704 2271.179932 136.400467 2279.870117 137.689148 2013.819946 142.123306 3373.610107 147.911652 2128.870117 170.15477 2694.050049 308.294708 86330.476562 350.340637 3156.179932 351.346252 7495.350098 352.348267 7568.439941 353.35141 3305.73999 609.651917 2619.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016293870 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_182.mzML:scan:3186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293870 SCANS=11322 52.816238 1321.199951 55.05508 8119.649902 55.251438 1662.660034 57.070808 20105.320312 59.050171 2419.22998 67.055206 2232.800049 69.070793 3285.870117 70.065979 78626.84375 71.069359 17881.609375 71.319397 1760.060059 81.070992 1896.319946 83.086143 11260.700195 95.086533 3858.209961 98.984612 10663.410156 101.096481 22383.490234 109.101288 2285.139893 116.070999 189760.640625 117.074364 53333.449219 121.101631 1591.609985 125.000137 3245.540039 142.122711 2868.689941 143.010544 12074.169922 144.081024 3345.189941 165.557632 1906.439941 199.073044 60205.539062 299.161591 17516.119141 306.498138 1632.209961 335.314056 7504.129883 381.319183 104398.890625 399.430389 4771.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016293872 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_182.mzML:scan:3186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293872 SCANS=11323 52.816238 1321.199951 55.05508 8119.649902 55.251438 1662.660034 57.070808 20105.320312 59.050171 2419.22998 67.055206 2232.800049 69.070793 3285.870117 70.065979 78626.84375 71.069359 17881.609375 71.319397 1760.060059 81.070992 1896.319946 83.086143 11260.700195 95.086533 3858.209961 98.984612 10663.410156 101.096481 22383.490234 109.101288 2285.139893 116.070999 189760.640625 117.074364 53333.449219 121.101631 1591.609985 125.000137 3245.540039 142.122711 2868.689941 143.010544 12074.169922 144.081024 3345.189941 165.557632 1906.439941 199.073044 60205.539062 299.161591 17516.119141 306.498138 1632.209961 335.314056 7504.129883 381.319183 104398.890625 399.430389 4771.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016293874 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_182.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293874 SCANS=11324 51.782249 1247.310059 59.22271 1341.410034 59.226318 1253.449951 64.849922 1242.089966 72.615494 1334.319946 74.012581 1416.300049 79.05455 1455.810059 92.554047 1769.800049 93.070663 3594.280029 95.049896 1702.319946 103.054764 20943.460938 107.04966 5728.410156 107.991829 1488.540039 120.081047 449568.125 131.049149 10768.429688 149.059647 14357.879883 166.086258 253942.53125 192.312805 1505.709961 217.890213 1491.319946 235.561798 1576.069946 249.414902 1577.72998 254.399536 1404.22998 278.440735 1757.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016293876 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_182.mzML:scan:3186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293876 SCANS=11325 52.816238 1321.199951 55.05508 8119.649902 55.251438 1662.660034 57.070808 20105.320312 59.050171 2419.22998 67.055206 2232.800049 69.070793 3285.870117 70.065979 78626.84375 71.069359 17881.609375 71.319397 1760.060059 81.070992 1896.319946 83.086143 11260.700195 95.086533 3858.209961 98.984612 10663.410156 101.096481 22383.490234 109.101288 2285.139893 116.070999 189760.640625 117.074364 53333.449219 121.101631 1591.609985 125.000137 3245.540039 142.122711 2868.689941 143.010544 12074.169922 144.081024 3345.189941 165.557632 1906.439941 199.073044 60205.539062 299.161591 17516.119141 306.498138 1632.209961 335.314056 7504.129883 381.319183 104398.890625 399.430389 4771.720215 END IONS BEGIN IONS TITLE=CCMSLIB00016293877 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_182.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293877 SCANS=11326 58.920391 1190.619995 71.086403 6998.109863 74.006683 2539.570068 74.024597 5832.990234 75.834373 1237.650024 77.167732 1261.589966 84.305107 1355.380005 99.081009 11229.400391 120.011787 11041.950195 120.99556 17357.75 122.027313 21352.109375 122.035797 1683.189941 124.112053 7141.640137 131.994064 2599.820068 136.394058 1530.859985 151.983398 24105.070312 153.998627 7963.870117 168.102402 3620.0 172.079147 9171.360352 177.999878 5740.100098 186.112869 3212.709961 195.026199 4800.939941 218.084412 128925.976562 218.154221 3270.810059 219.726028 1729.599976 220.10054 16719.710938 241.030762 37743.910156 256.164398 1583.579956 293.098785 1852.869995 339.105255 3888.280029 339.180634 2604.51001 339.219086 4096.220215 360.646149 1513.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016293880 PEPMASS=363.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-5-9-14(4)18(23)22-17(13(2)3)19(24)21-16(20(25)26)12-15-10-7-6-8-11-15/h6-8,10-11,13-14,16-17H,5,9,12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t14?,16-,17-/m0/s1 INCHIAUX=TVJCUQLSJCSDIR-HGVHAKBWSA-N PUBMED=AP_176.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293880 SCANS=11327 50.04229 1172.359985 55.070351 1554.660034 60.5443 1228.579956 62.692059 1184.640015 69.815948 1517.290039 77.925217 1518.189941 90.977242 14445.540039 96.140533 1388.73999 100.52066 1429.699951 121.076569 2720.620117 122.084068 13979.969727 123.091904 33259.5 158.964111 8918.080078 162.115616 1802.400024 207.112915 3719.290039 209.779556 1800.22998 218.105911 1938.52002 233.12883 4377.27002 245.092926 2211.100098 246.137115 1614.459961 247.143845 7705.939941 261.15921 3747.320068 275.176208 2087.830078 289.154633 18013.099609 307.165039 21689.410156 335.196472 51943.589844 363.227661 131306.375 END IONS BEGIN IONS TITLE=CCMSLIB00016293882 PEPMASS=363.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-5-9-14(4)18(23)22-17(13(2)3)19(24)21-16(20(25)26)12-15-10-7-6-8-11-15/h6-8,10-11,13-14,16-17H,5,9,12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t14?,16-,17-/m0/s1 INCHIAUX=TVJCUQLSJCSDIR-HGVHAKBWSA-N PUBMED=AP_176.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293882 SCANS=11328 76.034073 1569.97998 84.205643 1462.5 86.07579 1610.439941 90.977409 11827.719727 93.07061 9436.259766 94.021988 1773.589966 95.08593 3420.649902 121.065002 6891.629883 122.084259 4625.560059 122.945129 1407.76001 123.082291 3568.570068 123.091881 86934.90625 158.963959 9291.69043 181.114197 1722.76001 210.463455 1409.599976 246.134232 1703.599976 247.144562 2411.679932 266.891174 2802.360107 275.176697 2654.060059 289.153107 4319.040039 307.165039 7848.990234 335.196289 28447.679688 363.227478 142606.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016293883 PEPMASS=363.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O5/c1-12(2)17(19(25)26)21-18(24)15(11-14-7-5-4-6-8-14)20-16(23)10-9-13(3)22/h4-8,12,15,17H,9-11H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t15-,17-/m0/s1 INCHIAUX=HBHGRSLQIAYGRV-RDJZCZTQSA-N PUBMED=AP_176.mzML:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293883 SCANS=11329 52.471691 1203.180054 62.462078 1274.280029 90.977203 10210.669922 91.26593 1418.810059 94.316109 1394.160034 132.885971 1524.01001 136.099319 6297.25 158.963959 7732.290039 162.07872 5302.100098 163.087143 1885.150024 180.089432 6091.060059 189.138535 2456.820068 201.138184 1699.670044 204.090195 1924.459961 205.09761 2049.22998 206.205063 1635.849976 216.12529 3242.459961 217.133484 2612.51001 229.132324 2278.459961 233.128708 2297.090088 245.164932 1651.839966 247.14386 5729.490234 247.181717 1832.699951 249.086121 8999.740234 273.159729 1919.619995 277.118439 2897.419922 291.169861 5233.259766 317.15033 1642.170044 335.159607 41812.5 363.191345 107285.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016293885 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-14(18(27)28)8-5-10-22-19(20)21/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=WBWLTXHCQMSSHK-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293885 SCANS=11330 50.454369 1341.880005 50.910278 1196.630005 69.03434 42283.621094 69.671158 1480.119995 73.065567 4281.930176 84.158607 1564.410034 87.044731 14372.230469 90.76403 1682.290039 105.054863 1755.030029 106.382507 1568.599976 115.075684 9794.400391 126.853592 1591.619995 133.085999 9269.990234 155.070328 27043.539062 173.081253 9189.860352 185.275101 1687.660034 191.09108 2832.699951 201.701828 1905.880005 219.122513 7628.649902 241.106354 2822.959961 259.117493 2458.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293887 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_176.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293887 SCANS=11331 56.810139 1349.329956 58.833172 1176.680054 60.092739 1236.410034 60.721569 1140.349976 64.776413 1178.949951 76.014603 1269.380005 79.055099 1371.280029 84.137413 1460.599976 92.553658 2737.189941 93.070419 2113.25 100.720306 1391.839966 103.05471 8282.919922 107.049492 2147.139893 107.707161 1660.47998 120.081078 217693.640625 131.049103 5577.299805 133.727798 1539.469971 149.060059 5946.529785 166.086304 105230.53125 210.578796 1626.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293889 PEPMASS=323.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-serine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-20-5-3-10(16)13-8(4-6-21-2)11(17)14-9(7-15)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9+/m1/s1 INCHIAUX=ZDWSCTRNXHQYGE-BDAKNGLRSA-N PUBMED=AP_176.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293889 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293889 SCANS=11332 50.682968 1180.290039 50.864868 1075.560059 53.04496 1202.780029 53.13702 1074.48999 60.045212 3665.27002 62.02441 5302.740234 62.257469 1274.699951 86.024353 9233.540039 86.991188 1657.790039 88.039864 3316.280029 90.055603 27771.390625 90.173653 1352.829956 90.596443 1230.439941 97.010986 3879.909912 99.026733 22460.310547 100.022362 10522.75 104.03437 2552.949951 105.0009 3856.929932 115.021584 3466.110107 116.070923 29648.630859 117.00074 32463.310547 126.038193 1684.219971 132.029282 65740.929688 142.032349 9591.589844 142.049484 1484.75 143.01593 3623.429932 146.027145 31140.710938 153.00061 2697.300049 160.060562 21066.039062 170.027161 22597.320312 171.04715 1505.459961 174.058273 6514.930176 174.579086 1672.469971 188.037674 17808.730469 214.016541 3384.949951 214.053024 7169.629883 216.068466 2257.419922 218.048294 17214.189453 260.058441 31143.769531 275.405365 1339.089966 278.069244 2885.290039 298.857971 1395.02002 310.869598 1513.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016293891 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-12(2)10-17(24)21-15(11-13-6-4-3-5-7-13)18(25)22-14(19(26)27)8-9-16(20)23/h3-7,12,14-15H,8-11H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=CDZRAAIONMUDCF-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293891 SCANS=11333 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293894 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-14(18(28)29)8-5-9-22-19(20)21/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=ZNTRYWBHEXFVDS-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293894 SCANS=11334 50.454369 1341.880005 50.910278 1196.630005 69.03434 42283.621094 69.671158 1480.119995 73.065567 4281.930176 84.158607 1564.410034 87.044731 14372.230469 90.76403 1682.290039 105.054863 1755.030029 106.382507 1568.599976 115.075684 9794.400391 126.853592 1591.619995 133.085999 9269.990234 155.070328 27043.539062 173.081253 9189.860352 185.275101 1687.660034 191.09108 2832.699951 201.701828 1905.880005 219.122513 7628.649902 241.106354 2822.959961 259.117493 2458.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293896 PEPMASS=363.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-isoleucine (known isomers: 10; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C20H30N2O4/c1-5-14(4)18(20(25)26)22-19(24)16(21-17(23)11-13(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16,18H,5,11-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t14-,16-,18-/m0/s1 INCHIAUX=SIESLFIDGLMGRR-ZVZYQTTQSA-N PUBMED=AP_176.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293896 SCANS=11335 50.04229 1172.359985 55.070351 1554.660034 60.5443 1228.579956 62.692059 1184.640015 69.815948 1517.290039 77.925217 1518.189941 90.977242 14445.540039 96.140533 1388.73999 100.52066 1429.699951 121.076569 2720.620117 122.084068 13979.969727 123.091904 33259.5 158.964111 8918.080078 162.115616 1802.400024 207.112915 3719.290039 209.779556 1800.22998 218.105911 1938.52002 233.12883 4377.27002 245.092926 2211.100098 246.137115 1614.459961 247.143845 7705.939941 261.15921 3747.320068 275.176208 2087.830078 289.154633 18013.099609 307.165039 21689.410156 335.196472 51943.589844 363.227661 131306.375 END IONS BEGIN IONS TITLE=CCMSLIB00016293898 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_176.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293898 SCANS=11336 56.810139 1349.329956 58.833172 1176.680054 60.092739 1236.410034 60.721569 1140.349976 64.776413 1178.949951 76.014603 1269.380005 79.055099 1371.280029 84.137413 1460.599976 92.553658 2737.189941 93.070419 2113.25 100.720306 1391.839966 103.05471 8282.919922 107.049492 2147.139893 107.707161 1660.47998 120.081078 217693.640625 131.049103 5577.299805 133.727798 1539.469971 149.060059 5946.529785 166.086304 105230.53125 210.578796 1626.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293900 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-3-12(2)9-16(23)22-17(24)11-14(20)18(25)21-15(19(26)27)10-13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11,20H2,1-2H3,(H,21,25)(H,26,27)(H,22,23,24)/t12?,14-,15-/m0/s1 INCHIAUX=UNJWQJLDQKADRL-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293900 SCANS=11337 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293902 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-glutamine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-12(2)10-17(24)21-15(11-13-6-4-3-5-7-13)18(25)22-16(23)9-8-14(20)19(26)27/h3-7,12,14-15H,8-11,20H2,1-2H3,(H,21,24)(H,26,27)(H,22,23,25)/t14-,15-/m0/s1 INCHIAUX=GWLCTTBBXSXVJR-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293902 SCANS=11338 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293904 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-3-7-12(2)17(24)22-16(23)11-14(20)18(25)21-15(19(26)27)10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,3,7,10-11,20H2,1-2H3,(H,21,25)(H,26,27)(H,22,23,24)/t12?,14-,15-/m0/s1 INCHIAUX=ROKHOQSMWYZOAT-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293904 SCANS=11339 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293906 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-2-3-5-10-16(23)22-17(24)12-14(20)18(25)21-15(19(26)27)11-13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12,20H2,1H3,(H,21,25)(H,26,27)(H,22,23,24)/t14-,15-/m0/s1 INCHIAUX=KMWJLJORQRUPBK-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293906 SCANS=11340 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293908 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-asparagine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-2-3-5-10-17(24)21-14(12-16(20)23)18(25)22-15(19(26)27)11-13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=UXJZHRZTVAYEGB-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293908 SCANS=11341 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293910 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-19(21)22-10-5-8-14(20)18(27)28/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,25)(H,27,28)(H3,21,22,24,26)/t14-,15-/m0/s1 INCHIAUX=JXTYVGXALNPHSX-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293910 SCANS=11342 50.454369 1341.880005 50.910278 1196.630005 69.03434 42283.621094 69.671158 1480.119995 73.065567 4281.930176 84.158607 1564.410034 87.044731 14372.230469 90.76403 1682.290039 105.054863 1755.030029 106.382507 1568.599976 115.075684 9794.400391 126.853592 1591.619995 133.085999 9269.990234 155.070328 27043.539062 173.081253 9189.860352 185.275101 1687.660034 191.09108 2832.699951 201.701828 1905.880005 219.122513 7628.649902 241.106354 2822.959961 259.117493 2458.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293912 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-12(2)10-17(24)22-16(23)9-8-14(20)18(25)21-15(19(26)27)11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,20H2,1-2H3,(H,21,25)(H,26,27)(H,22,23,24)/t14-,15-/m0/s1 INCHIAUX=FPVRKRFAIYCOKD-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293912 SCANS=11343 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293914 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_176.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293914 SCANS=11344 56.825291 1306.76001 57.314331 1395.339966 60.699871 1372.150024 86.097137 5897.009766 90.647003 1451.949951 91.054619 5220.839844 93.753471 1582.939941 95.049797 3343.830078 101.381401 1394.73999 117.069633 1582.189941 119.049423 14237.589844 123.044388 23007.560547 136.075775 68491.789062 139.980087 1504.280029 147.044266 8693.509766 156.469177 1613.380005 158.026642 1677.800049 163.827103 1909.839966 165.054764 65891.296875 182.081146 64204.710938 182.097351 2459.620117 188.03714 1631.800049 204.032822 4381.799805 289.120667 3174.73999 299.109558 1827.900024 317.115601 14962.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016293916 PEPMASS=363.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-valine (known isomers: 10; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-5-14(4)11-17(23)21-16(12-15-9-7-6-8-10-15)19(24)22-18(13(2)3)20(25)26/h6-10,13-14,16,18H,5,11-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t14?,16-,18-/m0/s1 INCHIAUX=SVRPPQIDQOLGEA-CMTKHDEESA-N PUBMED=AP_176.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293916 SCANS=11345 50.04229 1172.359985 55.070351 1554.660034 60.5443 1228.579956 62.692059 1184.640015 69.815948 1517.290039 77.925217 1518.189941 90.977242 14445.540039 96.140533 1388.73999 100.52066 1429.699951 121.076569 2720.620117 122.084068 13979.969727 123.091904 33259.5 158.964111 8918.080078 162.115616 1802.400024 207.112915 3719.290039 209.779556 1800.22998 218.105911 1938.52002 233.12883 4377.27002 245.092926 2211.100098 246.137115 1614.459961 247.143845 7705.939941 261.15921 3747.320068 275.176208 2087.830078 289.154633 18013.099609 307.165039 21689.410156 335.196472 51943.589844 363.227661 131306.375 END IONS BEGIN IONS TITLE=CCMSLIB00016293918 PEPMASS=363.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-5-14(4)11-17(23)21-16(12-15-9-7-6-8-10-15)19(24)22-18(13(2)3)20(25)26/h6-10,13-14,16,18H,5,11-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t14?,16-,18-/m0/s1 INCHIAUX=SVRPPQIDQOLGEA-CMTKHDEESA-N PUBMED=AP_176.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293918 SCANS=11346 76.034073 1569.97998 84.205643 1462.5 86.07579 1610.439941 90.977409 11827.719727 93.07061 9436.259766 94.021988 1773.589966 95.08593 3420.649902 121.065002 6891.629883 122.084259 4625.560059 122.945129 1407.76001 123.082291 3568.570068 123.091881 86934.90625 158.963959 9291.69043 181.114197 1722.76001 210.463455 1409.599976 246.134232 1703.599976 247.144562 2411.679932 266.891174 2802.360107 275.176697 2654.060059 289.153107 4319.040039 307.165039 7848.990234 335.196289 28447.679688 363.227478 142606.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016293920 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_176.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293920 SCANS=11347 56.825291 1306.76001 57.314331 1395.339966 60.699871 1372.150024 86.097137 5897.009766 90.647003 1451.949951 91.054619 5220.839844 93.753471 1582.939941 95.049797 3343.830078 101.381401 1394.73999 117.069633 1582.189941 119.049423 14237.589844 123.044388 23007.560547 136.075775 68491.789062 139.980087 1504.280029 147.044266 8693.509766 156.469177 1613.380005 158.026642 1677.800049 163.827103 1909.839966 165.054764 65891.296875 182.081146 64204.710938 182.097351 2459.620117 188.03714 1631.800049 204.032822 4381.799805 289.120667 3174.73999 299.109558 1827.900024 317.115601 14962.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016293922 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-3-12(2)9-17(24)21-14(10-13-7-5-4-6-8-13)18(25)22-15(19(26)27)11-16(20)23/h4-8,12,14-15H,3,9-11H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=XXCGOEKFEOTDGW-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293922 SCANS=11348 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293924 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-12(2)10-17(24)21-14(8-9-16(20)23)18(25)22-15(19(26)27)11-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=CHLXSWBVXYYWRP-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293924 SCANS=11349 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293926 PEPMASS=363.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-valine (known isomers: 10; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-4-5-7-12-17(23)21-16(13-15-10-8-6-9-11-15)19(24)22-18(14(2)3)20(25)26/h6,8-11,14,16,18H,4-5,7,12-13H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t16-,18-/m0/s1 INCHIAUX=UBTUVGKBQZQTLK-WMZOPIPTSA-N PUBMED=AP_176.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293926 SCANS=11350 50.04229 1172.359985 55.070351 1554.660034 60.5443 1228.579956 62.692059 1184.640015 69.815948 1517.290039 77.925217 1518.189941 90.977242 14445.540039 96.140533 1388.73999 100.52066 1429.699951 121.076569 2720.620117 122.084068 13979.969727 123.091904 33259.5 158.964111 8918.080078 162.115616 1802.400024 207.112915 3719.290039 209.779556 1800.22998 218.105911 1938.52002 233.12883 4377.27002 245.092926 2211.100098 246.137115 1614.459961 247.143845 7705.939941 261.15921 3747.320068 275.176208 2087.830078 289.154633 18013.099609 307.165039 21689.410156 335.196472 51943.589844 363.227661 131306.375 END IONS BEGIN IONS TITLE=CCMSLIB00016293928 PEPMASS=363.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-4-5-7-12-17(23)21-16(13-15-10-8-6-9-11-15)19(24)22-18(14(2)3)20(25)26/h6,8-11,14,16,18H,4-5,7,12-13H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t16-,18-/m0/s1 INCHIAUX=UBTUVGKBQZQTLK-WMZOPIPTSA-N PUBMED=AP_176.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293928 SCANS=11351 76.034073 1569.97998 84.205643 1462.5 86.07579 1610.439941 90.977409 11827.719727 93.07061 9436.259766 94.021988 1773.589966 95.08593 3420.649902 121.065002 6891.629883 122.084259 4625.560059 122.945129 1407.76001 123.082291 3568.570068 123.091881 86934.90625 158.963959 9291.69043 181.114197 1722.76001 210.463455 1409.599976 246.134232 1703.599976 247.144562 2411.679932 266.891174 2802.360107 275.176697 2654.060059 289.153107 4319.040039 307.165039 7848.990234 335.196289 28447.679688 363.227478 142606.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016293930 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293930 SCANS=11352 56.825291 1306.76001 57.314331 1395.339966 60.699871 1372.150024 86.097137 5897.009766 90.647003 1451.949951 91.054619 5220.839844 93.753471 1582.939941 95.049797 3343.830078 101.381401 1394.73999 117.069633 1582.189941 119.049423 14237.589844 123.044388 23007.560547 136.075775 68491.789062 139.980087 1504.280029 147.044266 8693.509766 156.469177 1613.380005 158.026642 1677.800049 163.827103 1909.839966 165.054764 65891.296875 182.081146 64204.710938 182.097351 2459.620117 188.03714 1631.800049 204.032822 4381.799805 289.120667 3174.73999 299.109558 1827.900024 317.115601 14962.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016293932 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24-19(21)22-9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,27)(H,28,29)(H3,21,22,24,26)/t12?,14-,15-/m0/s1 INCHIAUX=ZBWHETKYOKZTEK-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293932 SCANS=11353 50.454369 1341.880005 50.910278 1196.630005 69.03434 42283.621094 69.671158 1480.119995 73.065567 4281.930176 84.158607 1564.410034 87.044731 14372.230469 90.76403 1682.290039 105.054863 1755.030029 106.382507 1568.599976 115.075684 9794.400391 126.853592 1591.619995 133.085999 9269.990234 155.070328 27043.539062 173.081253 9189.860352 185.275101 1687.660034 191.09108 2832.699951 201.701828 1905.880005 219.122513 7628.649902 241.106354 2822.959961 259.117493 2458.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293934 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-14(8-5-10-22-19(20)21)17(26)24-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=CBSORKJJMWWFCE-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293934 SCANS=11354 50.454369 1341.880005 50.910278 1196.630005 69.03434 42283.621094 69.671158 1480.119995 73.065567 4281.930176 84.158607 1564.410034 87.044731 14372.230469 90.76403 1682.290039 105.054863 1755.030029 106.382507 1568.599976 115.075684 9794.400391 126.853592 1591.619995 133.085999 9269.990234 155.070328 27043.539062 173.081253 9189.860352 185.275101 1687.660034 191.09108 2832.699951 201.701828 1905.880005 219.122513 7628.649902 241.106354 2822.959961 259.117493 2458.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293936 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_176.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293936 SCANS=11355 56.810139 1349.329956 58.833172 1176.680054 60.092739 1236.410034 60.721569 1140.349976 64.776413 1178.949951 76.014603 1269.380005 79.055099 1371.280029 84.137413 1460.599976 92.553658 2737.189941 93.070419 2113.25 100.720306 1391.839966 103.05471 8282.919922 107.049492 2147.139893 107.707161 1660.47998 120.081078 217693.640625 131.049103 5577.299805 133.727798 1539.469971 149.060059 5946.529785 166.086304 105230.53125 210.578796 1626.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293938 PEPMASS=323.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-serine_L-methionine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-20-5-3-10(16)13-9(7-15)11(17)14-8(12(18)19)4-6-21-2/h8-9,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=IHSCIVFWIQQKFH-IUCAKERBSA-N PUBMED=AP_176.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293938 SCANS=11356 50.682968 1180.290039 50.864868 1075.560059 53.04496 1202.780029 53.13702 1074.48999 60.045212 3665.27002 62.02441 5302.740234 62.257469 1274.699951 86.024353 9233.540039 86.991188 1657.790039 88.039864 3316.280029 90.055603 27771.390625 90.173653 1352.829956 90.596443 1230.439941 97.010986 3879.909912 99.026733 22460.310547 100.022362 10522.75 104.03437 2552.949951 105.0009 3856.929932 115.021584 3466.110107 116.070923 29648.630859 117.00074 32463.310547 126.038193 1684.219971 132.029282 65740.929688 142.032349 9591.589844 142.049484 1484.75 143.01593 3623.429932 146.027145 31140.710938 153.00061 2697.300049 160.060562 21066.039062 170.027161 22597.320312 171.04715 1505.459961 174.058273 6514.930176 174.579086 1672.469971 188.037674 17808.730469 214.016541 3384.949951 214.053024 7169.629883 216.068466 2257.419922 218.048294 17214.189453 260.058441 31143.769531 275.405365 1339.089966 278.069244 2885.290039 298.857971 1395.02002 310.869598 1513.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016293940 PEPMASS=284.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-asparagine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H17N3O5/c1-2-3-4-5-10(17)15-8(6-9(13)16)12(20)14-7-11(18)19/h1,8H,3-7H2,(H2,13,16)(H,14,20)(H,15,17)(H,18,19)/t8-/m0/s1 INCHIAUX=NMGSHKSBENOCEA-QMMMGPOBSA-N PUBMED=AP_176.mzML:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293940 SCANS=11357 55.546879 1107.550049 56.583519 1187.48999 59.991039 5233.589844 61.511398 1173.199951 62.24065 1111.420044 63.777359 1068.530029 66.931618 1497.650024 69.910629 1223.73999 73.029243 1211.26001 74.201424 1328.900024 88.022202 38171.859375 89.621223 1355.76001 116.0532 104314.09375 123.091759 3043.669922 123.725616 1236.390015 162.040573 250362.625 164.397171 1320.900024 167.064087 4303.529785 284.125 7982.669922 284.153259 1583.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016293942 PEPMASS=284.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C12H17N3O5/c1-2-3-4-5-10(17)14-7-11(18)15-8(12(19)20)6-9(13)16/h1,8H,3-7H2,(H2,13,16)(H,14,17)(H,15,18)(H,19,20)/t8-/m0/s1 INCHIAUX=TXDJRYMSIYHTHH-QMMMGPOBSA-N PUBMED=AP_176.mzML:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293942 SCANS=11358 55.546879 1107.550049 56.583519 1187.48999 59.991039 5233.589844 61.511398 1173.199951 62.24065 1111.420044 63.777359 1068.530029 66.931618 1497.650024 69.910629 1223.73999 73.029243 1211.26001 74.201424 1328.900024 88.022202 38171.859375 89.621223 1355.76001 116.0532 104314.09375 123.091759 3043.669922 123.725616 1236.390015 162.040573 250362.625 164.397171 1320.900024 167.064087 4303.529785 284.125 7982.669922 284.153259 1583.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016293944 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24(19(21)22)10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H3,21,22)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=AEIZIQUDDCYVCX-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293944 SCANS=11359 50.454369 1341.880005 50.910278 1196.630005 69.03434 42283.621094 69.671158 1480.119995 73.065567 4281.930176 84.158607 1564.410034 87.044731 14372.230469 90.76403 1682.290039 105.054863 1755.030029 106.382507 1568.599976 115.075684 9794.400391 126.853592 1591.619995 133.085999 9269.990234 155.070328 27043.539062 173.081253 9189.860352 185.275101 1687.660034 191.09108 2832.699951 201.701828 1905.880005 219.122513 7628.649902 241.106354 2822.959961 259.117493 2458.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293946 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24-19(21)22-10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,26)(H,27,28)(H3,21,22,24,25)/t14-,15-/m0/s1 INCHIAUX=PCRRTQUUXNFJPY-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293946 SCANS=11360 50.454369 1341.880005 50.910278 1196.630005 69.03434 42283.621094 69.671158 1480.119995 73.065567 4281.930176 84.158607 1564.410034 87.044731 14372.230469 90.76403 1682.290039 105.054863 1755.030029 106.382507 1568.599976 115.075684 9794.400391 126.853592 1591.619995 133.085999 9269.990234 155.070328 27043.539062 173.081253 9189.860352 185.275101 1687.660034 191.09108 2832.699951 201.701828 1905.880005 219.122513 7628.649902 241.106354 2822.959961 259.117493 2458.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293948 PEPMASS=323.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-serine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-7(16)5-10(17)13-8(3-4-21-2)11(18)14-9(6-15)12(19)20/h7-9,15-16H,3-6H2,1-2H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,9-/m0/s1 INCHIAUX=AITMGFDGAYLZPQ-NPPUSCPJSA-N PUBMED=AP_176.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293948 SCANS=11361 50.682968 1180.290039 50.864868 1075.560059 53.04496 1202.780029 53.13702 1074.48999 60.045212 3665.27002 62.02441 5302.740234 62.257469 1274.699951 86.024353 9233.540039 86.991188 1657.790039 88.039864 3316.280029 90.055603 27771.390625 90.173653 1352.829956 90.596443 1230.439941 97.010986 3879.909912 99.026733 22460.310547 100.022362 10522.75 104.03437 2552.949951 105.0009 3856.929932 115.021584 3466.110107 116.070923 29648.630859 117.00074 32463.310547 126.038193 1684.219971 132.029282 65740.929688 142.032349 9591.589844 142.049484 1484.75 143.01593 3623.429932 146.027145 31140.710938 153.00061 2697.300049 160.060562 21066.039062 170.027161 22597.320312 171.04715 1505.459961 174.058273 6514.930176 174.579086 1672.469971 188.037674 17808.730469 214.016541 3384.949951 214.053024 7169.629883 216.068466 2257.419922 218.048294 17214.189453 260.058441 31143.769531 275.405365 1339.089966 278.069244 2885.290039 298.857971 1395.02002 310.869598 1513.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016293950 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_176.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293950 SCANS=11362 56.825291 1306.76001 57.314331 1395.339966 60.699871 1372.150024 86.097137 5897.009766 90.647003 1451.949951 91.054619 5220.839844 93.753471 1582.939941 95.049797 3343.830078 101.381401 1394.73999 117.069633 1582.189941 119.049423 14237.589844 123.044388 23007.560547 136.075775 68491.789062 139.980087 1504.280029 147.044266 8693.509766 156.469177 1613.380005 158.026642 1677.800049 163.827103 1909.839966 165.054764 65891.296875 182.081146 64204.710938 182.097351 2459.620117 188.03714 1631.800049 204.032822 4381.799805 289.120667 3174.73999 299.109558 1827.900024 317.115601 14962.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016293952 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-3-12(2)9-16(23)21-15(10-13-7-5-4-6-8-13)18(25)22-17(24)11-14(20)19(26)27/h4-8,12,14-15H,3,9-11,20H2,1-2H3,(H,21,23)(H,26,27)(H,22,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=WRFSNMQOQYSWDB-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293952 SCANS=11363 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293954 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-2-3-5-10-17(24)21-14(11-13-8-6-4-7-9-13)18(25)22-15(19(26)27)12-16(20)23/h4,6-9,14-15H,2-3,5,10-12H2,1H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t14-,15-/m0/s1 INCHIAUX=CWQGQNDHOSRJMO-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293954 SCANS=11364 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293955 PEPMASS=363.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-valine (known isomers: 10; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-5-9-14(4)18(23)21-16(12-15-10-7-6-8-11-15)19(24)22-17(13(2)3)20(25)26/h6-8,10-11,13-14,16-17H,5,9,12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t14?,16-,17-/m0/s1 INCHIAUX=RJKNCDSWFGXOGT-HGVHAKBWSA-N PUBMED=AP_176.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293955 SCANS=11365 50.04229 1172.359985 55.070351 1554.660034 60.5443 1228.579956 62.692059 1184.640015 69.815948 1517.290039 77.925217 1518.189941 90.977242 14445.540039 96.140533 1388.73999 100.52066 1429.699951 121.076569 2720.620117 122.084068 13979.969727 123.091904 33259.5 158.964111 8918.080078 162.115616 1802.400024 207.112915 3719.290039 209.779556 1800.22998 218.105911 1938.52002 233.12883 4377.27002 245.092926 2211.100098 246.137115 1614.459961 247.143845 7705.939941 261.15921 3747.320068 275.176208 2087.830078 289.154633 18013.099609 307.165039 21689.410156 335.196472 51943.589844 363.227661 131306.375 END IONS BEGIN IONS TITLE=CCMSLIB00016293958 PEPMASS=363.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-5-9-14(4)18(23)21-16(12-15-10-7-6-8-11-15)19(24)22-17(13(2)3)20(25)26/h6-8,10-11,13-14,16-17H,5,9,12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t14?,16-,17-/m0/s1 INCHIAUX=RJKNCDSWFGXOGT-HGVHAKBWSA-N PUBMED=AP_176.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293958 SCANS=11366 76.034073 1569.97998 84.205643 1462.5 86.07579 1610.439941 90.977409 11827.719727 93.07061 9436.259766 94.021988 1773.589966 95.08593 3420.649902 121.065002 6891.629883 122.084259 4625.560059 122.945129 1407.76001 123.082291 3568.570068 123.091881 86934.90625 158.963959 9291.69043 181.114197 1722.76001 210.463455 1409.599976 246.134232 1703.599976 247.144562 2411.679932 266.891174 2802.360107 275.176697 2654.060059 289.153107 4319.040039 307.165039 7848.990234 335.196289 28447.679688 363.227478 142606.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016293960 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-14(8-5-9-22-19(20)21)17(27)24-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=SWLLJEQWARWBHT-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293960 SCANS=11367 50.454369 1341.880005 50.910278 1196.630005 69.03434 42283.621094 69.671158 1480.119995 73.065567 4281.930176 84.158607 1564.410034 87.044731 14372.230469 90.76403 1682.290039 105.054863 1755.030029 106.382507 1568.599976 115.075684 9794.400391 126.853592 1591.619995 133.085999 9269.990234 155.070328 27043.539062 173.081253 9189.860352 185.275101 1687.660034 191.09108 2832.699951 201.701828 1905.880005 219.122513 7628.649902 241.106354 2822.959961 259.117493 2458.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293962 PEPMASS=323.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-serine_L-methionine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-20-5-3-10(16)13-9(7-15)11(17)14-8(12(18)19)4-6-21-2/h8-9,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9+/m0/s1 INCHIAUX=IHSCIVFWIQQKFH-DTWKUNHWSA-N PUBMED=AP_176.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293962 SCANS=11368 50.682968 1180.290039 50.864868 1075.560059 53.04496 1202.780029 53.13702 1074.48999 60.045212 3665.27002 62.02441 5302.740234 62.257469 1274.699951 86.024353 9233.540039 86.991188 1657.790039 88.039864 3316.280029 90.055603 27771.390625 90.173653 1352.829956 90.596443 1230.439941 97.010986 3879.909912 99.026733 22460.310547 100.022362 10522.75 104.03437 2552.949951 105.0009 3856.929932 115.021584 3466.110107 116.070923 29648.630859 117.00074 32463.310547 126.038193 1684.219971 132.029282 65740.929688 142.032349 9591.589844 142.049484 1484.75 143.01593 3623.429932 146.027145 31140.710938 153.00061 2697.300049 160.060562 21066.039062 170.027161 22597.320312 171.04715 1505.459961 174.058273 6514.930176 174.579086 1672.469971 188.037674 17808.730469 214.016541 3384.949951 214.053024 7169.629883 216.068466 2257.419922 218.048294 17214.189453 260.058441 31143.769531 275.405365 1339.089966 278.069244 2885.290039 298.857971 1395.02002 310.869598 1513.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016293964 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-3-7-12(2)17(24)21-14(10-13-8-5-4-6-9-13)18(25)22-15(19(26)27)11-16(20)23/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=CVZJHWXWGSKCGW-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293964 SCANS=11369 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293966 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-asparagine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-3-7-12(2)17(24)21-14(11-16(20)23)18(25)22-15(19(26)27)10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,3,7,10-11H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=QNDSNPBAYVCXTF-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293966 SCANS=11370 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293968 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293968 SCANS=11371 56.825291 1306.76001 57.314331 1395.339966 60.699871 1372.150024 86.097137 5897.009766 90.647003 1451.949951 91.054619 5220.839844 93.753471 1582.939941 95.049797 3343.830078 101.381401 1394.73999 117.069633 1582.189941 119.049423 14237.589844 123.044388 23007.560547 136.075775 68491.789062 139.980087 1504.280029 147.044266 8693.509766 156.469177 1613.380005 158.026642 1677.800049 163.827103 1909.839966 165.054764 65891.296875 182.081146 64204.710938 182.097351 2459.620117 188.03714 1631.800049 204.032822 4381.799805 289.120667 3174.73999 299.109558 1827.900024 317.115601 14962.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016293970 PEPMASS=323.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-serine_L-methionine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-7(16)5-10(17)13-9(6-15)11(18)14-8(12(19)20)3-4-21-2/h7-9,15-16H,3-6H2,1-2H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,9-/m0/s1 INCHIAUX=IIDOXACQMZIOGA-NPPUSCPJSA-N PUBMED=AP_176.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293970 SCANS=11372 50.682968 1180.290039 50.864868 1075.560059 53.04496 1202.780029 53.13702 1074.48999 60.045212 3665.27002 62.02441 5302.740234 62.257469 1274.699951 86.024353 9233.540039 86.991188 1657.790039 88.039864 3316.280029 90.055603 27771.390625 90.173653 1352.829956 90.596443 1230.439941 97.010986 3879.909912 99.026733 22460.310547 100.022362 10522.75 104.03437 2552.949951 105.0009 3856.929932 115.021584 3466.110107 116.070923 29648.630859 117.00074 32463.310547 126.038193 1684.219971 132.029282 65740.929688 142.032349 9591.589844 142.049484 1484.75 143.01593 3623.429932 146.027145 31140.710938 153.00061 2697.300049 160.060562 21066.039062 170.027161 22597.320312 171.04715 1505.459961 174.058273 6514.930176 174.579086 1672.469971 188.037674 17808.730469 214.016541 3384.949951 214.053024 7169.629883 216.068466 2257.419922 218.048294 17214.189453 260.058441 31143.769531 275.405365 1339.089966 278.069244 2885.290039 298.857971 1395.02002 310.869598 1513.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016293972 PEPMASS=363.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H30N2O4/c1-5-14(4)18(22-17(23)11-13(2)3)19(24)21-16(20(25)26)12-15-9-7-6-8-10-15/h6-10,13-14,16,18H,5,11-12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t14-,16+,18-/m1/s1 INCHIAUX=IIDZCLPPNBLJBP-UWWQBHOKSA-N PUBMED=AP_176.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293972 SCANS=11373 50.04229 1172.359985 55.070351 1554.660034 60.5443 1228.579956 62.692059 1184.640015 69.815948 1517.290039 77.925217 1518.189941 90.977242 14445.540039 96.140533 1388.73999 100.52066 1429.699951 121.076569 2720.620117 122.084068 13979.969727 123.091904 33259.5 158.964111 8918.080078 162.115616 1802.400024 207.112915 3719.290039 209.779556 1800.22998 218.105911 1938.52002 233.12883 4377.27002 245.092926 2211.100098 246.137115 1614.459961 247.143845 7705.939941 261.15921 3747.320068 275.176208 2087.830078 289.154633 18013.099609 307.165039 21689.410156 335.196472 51943.589844 363.227661 131306.375 END IONS BEGIN IONS TITLE=CCMSLIB00016293974 PEPMASS=363.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-leucine (known isomers: 10; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C20H30N2O4/c1-13(2)10-17(20(25)26)22-19(24)16(21-18(23)11-14(3)4)12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=JZEAKNRQTVWKRL-IRXDYDNUSA-N PUBMED=AP_176.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293974 SCANS=11374 50.04229 1172.359985 55.070351 1554.660034 60.5443 1228.579956 62.692059 1184.640015 69.815948 1517.290039 77.925217 1518.189941 90.977242 14445.540039 96.140533 1388.73999 100.52066 1429.699951 121.076569 2720.620117 122.084068 13979.969727 123.091904 33259.5 158.964111 8918.080078 162.115616 1802.400024 207.112915 3719.290039 209.779556 1800.22998 218.105911 1938.52002 233.12883 4377.27002 245.092926 2211.100098 246.137115 1614.459961 247.143845 7705.939941 261.15921 3747.320068 275.176208 2087.830078 289.154633 18013.099609 307.165039 21689.410156 335.196472 51943.589844 363.227661 131306.375 END IONS BEGIN IONS TITLE=CCMSLIB00016293976 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-3-7-12(2)17(24)21-15(10-13-8-5-4-6-9-13)18(25)22-16(23)11-14(20)19(26)27/h4-6,8-9,12,14-15H,3,7,10-11,20H2,1-2H3,(H,21,24)(H,26,27)(H,22,23,25)/t12?,14-,15-/m0/s1 INCHIAUX=IUDAGXPJCXUCPW-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293976 SCANS=11375 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016293978 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_176.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293978 SCANS=11376 56.810139 1349.329956 58.833172 1176.680054 60.092739 1236.410034 60.721569 1140.349976 64.776413 1178.949951 76.014603 1269.380005 79.055099 1371.280029 84.137413 1460.599976 92.553658 2737.189941 93.070419 2113.25 100.720306 1391.839966 103.05471 8282.919922 107.049492 2147.139893 107.707161 1660.47998 120.081078 217693.640625 131.049103 5577.299805 133.727798 1539.469971 149.060059 5946.529785 166.086304 105230.53125 210.578796 1626.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293980 PEPMASS=323.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-serine_L-methionine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-7(16)5-10(17)13-9(6-15)11(18)14-8(12(19)20)3-4-21-2/h7-9,15-16H,3-6H2,1-2H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,9+/m0/s1 INCHIAUX=IIDOXACQMZIOGA-SXNZSPLWSA-N PUBMED=AP_176.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293980 SCANS=11377 50.682968 1180.290039 50.864868 1075.560059 53.04496 1202.780029 53.13702 1074.48999 60.045212 3665.27002 62.02441 5302.740234 62.257469 1274.699951 86.024353 9233.540039 86.991188 1657.790039 88.039864 3316.280029 90.055603 27771.390625 90.173653 1352.829956 90.596443 1230.439941 97.010986 3879.909912 99.026733 22460.310547 100.022362 10522.75 104.03437 2552.949951 105.0009 3856.929932 115.021584 3466.110107 116.070923 29648.630859 117.00074 32463.310547 126.038193 1684.219971 132.029282 65740.929688 142.032349 9591.589844 142.049484 1484.75 143.01593 3623.429932 146.027145 31140.710938 153.00061 2697.300049 160.060562 21066.039062 170.027161 22597.320312 171.04715 1505.459961 174.058273 6514.930176 174.579086 1672.469971 188.037674 17808.730469 214.016541 3384.949951 214.053024 7169.629883 216.068466 2257.419922 218.048294 17214.189453 260.058441 31143.769531 275.405365 1339.089966 278.069244 2885.290039 298.857971 1395.02002 310.869598 1513.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016293981 PEPMASS=323.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-serine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-7(16)5-10(17)13-8(3-4-21-2)11(18)14-9(6-15)12(19)20/h7-9,15-16H,3-6H2,1-2H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,9+/m1/s1 INCHIAUX=AITMGFDGAYLZPQ-ASODMVGOSA-N PUBMED=AP_176.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293981 SCANS=11378 50.682968 1180.290039 50.864868 1075.560059 53.04496 1202.780029 53.13702 1074.48999 60.045212 3665.27002 62.02441 5302.740234 62.257469 1274.699951 86.024353 9233.540039 86.991188 1657.790039 88.039864 3316.280029 90.055603 27771.390625 90.173653 1352.829956 90.596443 1230.439941 97.010986 3879.909912 99.026733 22460.310547 100.022362 10522.75 104.03437 2552.949951 105.0009 3856.929932 115.021584 3466.110107 116.070923 29648.630859 117.00074 32463.310547 126.038193 1684.219971 132.029282 65740.929688 142.032349 9591.589844 142.049484 1484.75 143.01593 3623.429932 146.027145 31140.710938 153.00061 2697.300049 160.060562 21066.039062 170.027161 22597.320312 171.04715 1505.459961 174.058273 6514.930176 174.579086 1672.469971 188.037674 17808.730469 214.016541 3384.949951 214.053024 7169.629883 216.068466 2257.419922 218.048294 17214.189453 260.058441 31143.769531 275.405365 1339.089966 278.069244 2885.290039 298.857971 1395.02002 310.869598 1513.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016293983 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24(19(21)22)9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H3,21,22)(H,23,27)(H,28,29)/t12?,14-,15-/m0/s1 INCHIAUX=UEOJSAGKKKCYQQ-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293983 SCANS=11379 50.454369 1341.880005 50.910278 1196.630005 69.03434 42283.621094 69.671158 1480.119995 73.065567 4281.930176 84.158607 1564.410034 87.044731 14372.230469 90.76403 1682.290039 105.054863 1755.030029 106.382507 1568.599976 115.075684 9794.400391 126.853592 1591.619995 133.085999 9269.990234 155.070328 27043.539062 173.081253 9189.860352 185.275101 1687.660034 191.09108 2832.699951 201.701828 1905.880005 219.122513 7628.649902 241.106354 2822.959961 259.117493 2458.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293986 PEPMASS=363.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H30N2O4/c1-13(2)10-16(21-18(23)11-14(3)4)19(24)22-17(20(25)26)12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=RNHPQEFTHBIQPQ-IRXDYDNUSA-N PUBMED=AP_176.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293986 SCANS=11380 50.04229 1172.359985 55.070351 1554.660034 60.5443 1228.579956 62.692059 1184.640015 69.815948 1517.290039 77.925217 1518.189941 90.977242 14445.540039 96.140533 1388.73999 100.52066 1429.699951 121.076569 2720.620117 122.084068 13979.969727 123.091904 33259.5 158.964111 8918.080078 162.115616 1802.400024 207.112915 3719.290039 209.779556 1800.22998 218.105911 1938.52002 233.12883 4377.27002 245.092926 2211.100098 246.137115 1614.459961 247.143845 7705.939941 261.15921 3747.320068 275.176208 2087.830078 289.154633 18013.099609 307.165039 21689.410156 335.196472 51943.589844 363.227661 131306.375 END IONS BEGIN IONS TITLE=CCMSLIB00016293988 PEPMASS=323.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-serine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-20-5-3-10(16)13-8(4-6-21-2)11(17)14-9(7-15)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=ZDWSCTRNXHQYGE-IUCAKERBSA-N PUBMED=AP_176.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293988 SCANS=11381 50.682968 1180.290039 50.864868 1075.560059 53.04496 1202.780029 53.13702 1074.48999 60.045212 3665.27002 62.02441 5302.740234 62.257469 1274.699951 86.024353 9233.540039 86.991188 1657.790039 88.039864 3316.280029 90.055603 27771.390625 90.173653 1352.829956 90.596443 1230.439941 97.010986 3879.909912 99.026733 22460.310547 100.022362 10522.75 104.03437 2552.949951 105.0009 3856.929932 115.021584 3466.110107 116.070923 29648.630859 117.00074 32463.310547 126.038193 1684.219971 132.029282 65740.929688 142.032349 9591.589844 142.049484 1484.75 143.01593 3623.429932 146.027145 31140.710938 153.00061 2697.300049 160.060562 21066.039062 170.027161 22597.320312 171.04715 1505.459961 174.058273 6514.930176 174.579086 1672.469971 188.037674 17808.730469 214.016541 3384.949951 214.053024 7169.629883 216.068466 2257.419922 218.048294 17214.189453 260.058441 31143.769531 275.405365 1339.089966 278.069244 2885.290039 298.857971 1395.02002 310.869598 1513.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016293990 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293990 SCANS=11382 56.810139 1349.329956 58.833172 1176.680054 60.092739 1236.410034 60.721569 1140.349976 64.776413 1178.949951 76.014603 1269.380005 79.055099 1371.280029 84.137413 1460.599976 92.553658 2737.189941 93.070419 2113.25 100.720306 1391.839966 103.05471 8282.919922 107.049492 2147.139893 107.707161 1660.47998 120.081078 217693.640625 131.049103 5577.299805 133.727798 1539.469971 149.060059 5946.529785 166.086304 105230.53125 210.578796 1626.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016293991 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-19(21)22-9-5-8-14(20)18(28)29/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,26)(H,28,29)(H3,21,22,24,27)/t12?,14-,15-/m0/s1 INCHIAUX=XAFUAFVGAYEXIJ-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:2174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293991 SCANS=11383 50.454369 1341.880005 50.910278 1196.630005 69.03434 42283.621094 69.671158 1480.119995 73.065567 4281.930176 84.158607 1564.410034 87.044731 14372.230469 90.76403 1682.290039 105.054863 1755.030029 106.382507 1568.599976 115.075684 9794.400391 126.853592 1591.619995 133.085999 9269.990234 155.070328 27043.539062 173.081253 9189.860352 185.275101 1687.660034 191.09108 2832.699951 201.701828 1905.880005 219.122513 7628.649902 241.106354 2822.959961 259.117493 2458.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016293993 PEPMASS=363.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-4-5-7-12-17(23)22-18(14(2)3)19(24)21-16(20(25)26)13-15-10-8-6-9-11-15/h6,8-11,14,16,18H,4-5,7,12-13H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t16-,18-/m0/s1 INCHIAUX=AJCVVWOPACTCCN-WMZOPIPTSA-N PUBMED=AP_176.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293993 SCANS=11384 50.04229 1172.359985 55.070351 1554.660034 60.5443 1228.579956 62.692059 1184.640015 69.815948 1517.290039 77.925217 1518.189941 90.977242 14445.540039 96.140533 1388.73999 100.52066 1429.699951 121.076569 2720.620117 122.084068 13979.969727 123.091904 33259.5 158.964111 8918.080078 162.115616 1802.400024 207.112915 3719.290039 209.779556 1800.22998 218.105911 1938.52002 233.12883 4377.27002 245.092926 2211.100098 246.137115 1614.459961 247.143845 7705.939941 261.15921 3747.320068 275.176208 2087.830078 289.154633 18013.099609 307.165039 21689.410156 335.196472 51943.589844 363.227661 131306.375 END IONS BEGIN IONS TITLE=CCMSLIB00016293995 PEPMASS=363.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-4-5-7-12-17(23)22-18(14(2)3)19(24)21-16(20(25)26)13-15-10-8-6-9-11-15/h6,8-11,14,16,18H,4-5,7,12-13H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t16-,18-/m0/s1 INCHIAUX=AJCVVWOPACTCCN-WMZOPIPTSA-N PUBMED=AP_176.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293995 SCANS=11385 76.034073 1569.97998 84.205643 1462.5 86.07579 1610.439941 90.977409 11827.719727 93.07061 9436.259766 94.021988 1773.589966 95.08593 3420.649902 121.065002 6891.629883 122.084259 4625.560059 122.945129 1407.76001 123.082291 3568.570068 123.091881 86934.90625 158.963959 9291.69043 181.114197 1722.76001 210.463455 1409.599976 246.134232 1703.599976 247.144562 2411.679932 266.891174 2802.360107 275.176697 2654.060059 289.153107 4319.040039 307.165039 7848.990234 335.196289 28447.679688 363.227478 142606.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016293998 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-asparagine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-2-3-5-10-16(23)21-15(11-13-8-6-4-7-9-13)18(25)22-17(24)12-14(20)19(26)27/h4,6-9,14-15H,2-3,5,10-12,20H2,1H3,(H,21,23)(H,26,27)(H,22,24,25)/t14-,15-/m0/s1 INCHIAUX=WNRVVKXZVDEOBA-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016293998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016293998 SCANS=11386 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016294000 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_176.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294000 SCANS=11387 56.810139 1349.329956 58.833172 1176.680054 60.092739 1236.410034 60.721569 1140.349976 64.776413 1178.949951 76.014603 1269.380005 79.055099 1371.280029 84.137413 1460.599976 92.553658 2737.189941 93.070419 2113.25 100.720306 1391.839966 103.05471 8282.919922 107.049492 2147.139893 107.707161 1660.47998 120.081078 217693.640625 131.049103 5577.299805 133.727798 1539.469971 149.060059 5946.529785 166.086304 105230.53125 210.578796 1626.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016294002 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-asparagine_L-phenylalanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N3O5/c1-3-12(2)9-17(24)21-14(11-16(20)23)18(25)22-15(19(26)27)10-13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t12?,14-,15-/m0/s1 INCHIAUX=UPVUUPLCIVZVRA-ZRNAQANOSA-N PUBMED=AP_176.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294002 SCANS=11388 52.135639 1240.449951 63.61964 1266.689941 64.834229 1354.810059 68.050056 2256.689941 71.188927 1732.589966 80.085571 1434.390015 83.963837 1771.459961 95.060928 34750.019531 115.040123 1834.609985 117.550697 1535.400024 122.036263 1465.5 122.060257 1991.859985 122.096443 3164.52002 124.075813 3361.879883 124.087303 2340.540039 143.070496 2183.070068 150.053802 1882.27002 162.101913 2594.649902 166.086014 3935.790039 190.097473 8102.819824 190.134064 1598.180054 190.499741 1362.170044 192.065445 3162.97998 216.113068 1969.0 216.150101 2473.050049 236.139252 11003.469727 238.107193 22925.119141 242.129166 2537.879883 245.58046 1717.650024 260.140533 7243.290039 266.00827 1726.699951 290.149628 5115.330078 315.512085 1535.030029 324.923676 1635.439941 332.160187 116975.523438 346.651855 1658.439941 378.202179 40218.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016294004 PEPMASS=284.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-asparagine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NC(=O)C[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C12H17N3O5/c1-2-3-4-5-9(16)15-10(17)6-8(13)12(20)14-7-11(18)19/h1,8H,3-7,13H2,(H,14,20)(H,18,19)(H,15,16,17)/t8-/m0/s1 INCHIAUX=XXVJWWDSRSCAQW-QMMMGPOBSA-N PUBMED=AP_176.mzML:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294004 SCANS=11389 55.546879 1107.550049 56.583519 1187.48999 59.991039 5233.589844 61.511398 1173.199951 62.24065 1111.420044 63.777359 1068.530029 66.931618 1497.650024 69.910629 1223.73999 73.029243 1211.26001 74.201424 1328.900024 88.022202 38171.859375 89.621223 1355.76001 116.0532 104314.09375 123.091759 3043.669922 123.725616 1236.390015 162.040573 250362.625 164.397171 1320.900024 167.064087 4303.529785 284.125 7982.669922 284.153259 1583.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016294006 PEPMASS=363.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O5/c1-12(2)17(21-16(23)10-9-13(3)22)18(24)20-15(19(25)26)11-14-7-5-4-6-8-14/h4-8,12,15,17H,9-11H2,1-3H3,(H,20,24)(H,21,23)(H,25,26)/t15-,17-/m0/s1 INCHIAUX=DROFLPLDSWQFGN-RDJZCZTQSA-N PUBMED=AP_176.mzML:scan:801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294006 SCANS=11390 52.471691 1203.180054 62.462078 1274.280029 90.977203 10210.669922 91.26593 1418.810059 94.316109 1394.160034 132.885971 1524.01001 136.099319 6297.25 158.963959 7732.290039 162.07872 5302.100098 163.087143 1885.150024 180.089432 6091.060059 189.138535 2456.820068 201.138184 1699.670044 204.090195 1924.459961 205.09761 2049.22998 206.205063 1635.849976 216.12529 3242.459961 217.133484 2612.51001 229.132324 2278.459961 233.128708 2297.090088 245.164932 1651.839966 247.14386 5729.490234 247.181717 1832.699951 249.086121 8999.740234 273.159729 1919.619995 277.118439 2897.419922 291.169861 5233.259766 317.15033 1642.170044 335.159607 41812.5 363.191345 107285.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016294008 PEPMASS=363.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H30N2O4/c1-5-14(4)18(22-17(23)11-13(2)3)19(24)21-16(20(25)26)12-15-9-7-6-8-10-15/h6-10,13-14,16,18H,5,11-12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t14-,16-,18-/m0/s1 INCHIAUX=IIDZCLPPNBLJBP-ZVZYQTTQSA-N PUBMED=AP_176.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294008 SCANS=11391 50.04229 1172.359985 55.070351 1554.660034 60.5443 1228.579956 62.692059 1184.640015 69.815948 1517.290039 77.925217 1518.189941 90.977242 14445.540039 96.140533 1388.73999 100.52066 1429.699951 121.076569 2720.620117 122.084068 13979.969727 123.091904 33259.5 158.964111 8918.080078 162.115616 1802.400024 207.112915 3719.290039 209.779556 1800.22998 218.105911 1938.52002 233.12883 4377.27002 245.092926 2211.100098 246.137115 1614.459961 247.143845 7705.939941 261.15921 3747.320068 275.176208 2087.830078 289.154633 18013.099609 307.165039 21689.410156 335.196472 51943.589844 363.227661 131306.375 END IONS BEGIN IONS TITLE=CCMSLIB00016294010 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_176.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294010 SCANS=11392 56.825291 1306.76001 57.314331 1395.339966 60.699871 1372.150024 86.097137 5897.009766 90.647003 1451.949951 91.054619 5220.839844 93.753471 1582.939941 95.049797 3343.830078 101.381401 1394.73999 117.069633 1582.189941 119.049423 14237.589844 123.044388 23007.560547 136.075775 68491.789062 139.980087 1504.280029 147.044266 8693.509766 156.469177 1613.380005 158.026642 1677.800049 163.827103 1909.839966 165.054764 65891.296875 182.081146 64204.710938 182.097351 2459.620117 188.03714 1631.800049 204.032822 4381.799805 289.120667 3174.73999 299.109558 1827.900024 317.115601 14962.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016294012 PEPMASS=284.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C12H17N3O5/c1-2-3-4-5-9(16)14-7-11(18)15-10(17)6-8(13)12(19)20/h1,8H,3-7,13H2,(H,14,16)(H,19,20)(H,15,17,18)/t8-/m0/s1 INCHIAUX=TXYYPMWZCXHQKD-QMMMGPOBSA-N PUBMED=AP_176.mzML:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294012 SCANS=11393 55.546879 1107.550049 56.583519 1187.48999 59.991039 5233.589844 61.511398 1173.199951 62.24065 1111.420044 63.777359 1068.530029 66.931618 1497.650024 69.910629 1223.73999 73.029243 1211.26001 74.201424 1328.900024 88.022202 38171.859375 89.621223 1355.76001 116.0532 104314.09375 123.091759 3043.669922 123.725616 1236.390015 162.040573 250362.625 164.397171 1320.900024 167.064087 4303.529785 284.125 7982.669922 284.153259 1583.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016294014 PEPMASS=363.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-5-14(4)11-17(23)22-18(13(2)3)19(24)21-16(20(25)26)12-15-9-7-6-8-10-15/h6-10,13-14,16,18H,5,11-12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t14?,16-,18-/m0/s1 INCHIAUX=VODDRNLCTSGVKL-CMTKHDEESA-N PUBMED=AP_176.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294014 SCANS=11394 50.04229 1172.359985 55.070351 1554.660034 60.5443 1228.579956 62.692059 1184.640015 69.815948 1517.290039 77.925217 1518.189941 90.977242 14445.540039 96.140533 1388.73999 100.52066 1429.699951 121.076569 2720.620117 122.084068 13979.969727 123.091904 33259.5 158.964111 8918.080078 162.115616 1802.400024 207.112915 3719.290039 209.779556 1800.22998 218.105911 1938.52002 233.12883 4377.27002 245.092926 2211.100098 246.137115 1614.459961 247.143845 7705.939941 261.15921 3747.320068 275.176208 2087.830078 289.154633 18013.099609 307.165039 21689.410156 335.196472 51943.589844 363.227661 131306.375 END IONS BEGIN IONS TITLE=CCMSLIB00016294016 PEPMASS=363.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O4/c1-5-14(4)11-17(23)22-18(13(2)3)19(24)21-16(20(25)26)12-15-9-7-6-8-10-15/h6-10,13-14,16,18H,5,11-12H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t14?,16-,18-/m0/s1 INCHIAUX=VODDRNLCTSGVKL-CMTKHDEESA-N PUBMED=AP_176.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294016 SCANS=11395 76.034073 1569.97998 84.205643 1462.5 86.07579 1610.439941 90.977409 11827.719727 93.07061 9436.259766 94.021988 1773.589966 95.08593 3420.649902 121.065002 6891.629883 122.084259 4625.560059 122.945129 1407.76001 123.082291 3568.570068 123.091881 86934.90625 158.963959 9291.69043 181.114197 1722.76001 210.463455 1409.599976 246.134232 1703.599976 247.144562 2411.679932 266.891174 2802.360107 275.176697 2654.060059 289.153107 4319.040039 307.165039 7848.990234 335.196289 28447.679688 363.227478 142606.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016294018 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-alanine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9+/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-DTWKUNHWSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294018 SCANS=11396 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294020 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)19-14(11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=PIPBXOVSEMLUHM-XBFCOCLRSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294020 SCANS=11397 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016294022 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N5O5/c1-7(2)11(21)19-10(8(3)20)12(22)18-9(13(23)24)5-4-6-17-14(15)16/h8-10,20H,1,4-6H2,2-3H3,(H,18,22)(H,19,21)(H,23,24)(H4,15,16,17)/t8-,9+,10+/m1/s1 INCHIAUX=KIXRYGKZCOPMGQ-UTLUCORTSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294022 SCANS=11398 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294024 PEPMASS=369.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-tyrosine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-14(9-25)16(22)19-13(17(23)24)8-11-3-5-12(20)6-4-11/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=JJCBTSSLLXDPDF-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294024 SCANS=11399 51.131142 1252.390015 51.65086 1145.800049 52.29163 1088.660034 52.56308 1040.48999 53.363209 1136.77002 53.43457 1326.650024 56.980862 1274.609985 65.201263 1351.829956 73.139954 1337.390015 84.361816 1379.72998 101.079979 1466.040039 103.054893 2346.73999 104.053169 4685.040039 105.07016 2094.820068 110.788254 1837.849976 119.07325 4003.169922 120.07254 1959.709961 120.081062 40779.019531 131.085861 2003.030029 133.031647 1647.209961 138.373459 1486.630005 146.060181 2868.389893 148.112274 13828.019531 148.235596 1412.800049 164.070602 2748.840088 192.101898 60124.359375 333.879425 1630.25 382.194122 1512.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016294026 PEPMASS=369.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-tyrosine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-14(9-25)16(22)19-13(17(23)24)8-11-3-5-12(20)6-4-11/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=JJCBTSSLLXDPDF-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294026 SCANS=11400 56.050308 2118.080078 61.011532 10798.370117 62.197659 1445.23999 84.340233 1532.310059 89.385948 1284.73999 91.05497 1792.439941 92.5541 1609.949951 103.054581 7020.580078 104.053383 8629.280273 105.070236 2878.409912 119.073387 5067.180176 120.081093 77454.203125 128.070953 11697.629883 131.085144 4455.689941 133.031815 2505.22998 146.059891 10211.790039 148.112122 26399.310547 149.361008 1666.089966 150.058548 5100.759766 164.070618 5177.839844 166.087372 1996.959961 176.074005 20440.380859 181.836624 1511.930054 192.101898 107293.921875 220.097137 1797.180054 331.579224 1588.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016294028 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)17-12(15(22)16-9-14(20)21)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,22)(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=IQVOATRBLWTCKC-LBPRGKRZSA-N PUBMED=AP_187.mzML:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294028 SCANS=11401 51.898319 1091.810059 54.14315 1307.949951 56.671089 1276.819946 56.790661 1257.560059 62.32851 1489.189941 69.920021 1422.839966 71.063507 1249.329956 74.606689 1234.02002 77.722237 1253.849976 82.237999 1285.530029 92.547501 2051.25 103.054916 3471.639893 105.070374 2889.790039 119.073273 4212.27002 120.0811 47634.660156 131.085968 2883.620117 133.856003 1300.449951 146.060425 8139.72998 148.11232 20234.509766 164.070908 3753.040039 176.073761 1821.719971 187.591309 1380.349976 192.101944 78005.046875 207.359482 1753.099976 307.130341 6040.200195 325.198608 2387.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016294030 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-12(2)16(18(23)24)20-17(22)14(19-15(21)9-10-25-3)11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=KIPUYTYTLZMXIG-HOCLYGCPSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294030 SCANS=11402 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294032 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-9(13(23)24)5-4-7-17-14(15)16/h3,6,9-10,20H,2,4-5,7-8H2,1H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/b6-3+/t9-,10+/m0/s1 INCHIAUX=KBTZXRFXMQNWKM-FAELLTOESA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294032 SCANS=11403 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294034 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-6(2)10(11(17)18)13-9(16)5-12-8(15)4-7(3)14/h6-7,10,14H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7?,10-/m0/s1 INCHIAUX=YPPJJBWVTXVWCF-MHPPCMCBSA-N PUBMED=AP_187.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294034 SCANS=11404 50.036701 1087.790039 53.793659 1209.140015 64.44635 1009.369995 64.736366 1174.699951 67.948196 1310.180054 69.164482 1141.02002 69.472832 1428.339966 72.081589 11119.30957 72.567383 1330.349976 84.142479 1109.449951 86.503304 1179.219971 92.554298 1770.719971 98.060707 2889.929932 100.112244 1978.52002 116.070992 40499.089844 132.19426 1290.630005 144.065536 3661.050049 144.10199 58265.761719 160.099014 6535.470215 167.22522 2080.75 172.097061 5055.009766 261.162048 7474.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016294036 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-6(2)10(11(17)18)13-9(16)5-12-8(15)4-7(3)14/h6-7,10,14H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7?,10-/m0/s1 INCHIAUX=YPPJJBWVTXVWCF-MHPPCMCBSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294036 SCANS=11405 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016294038 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-11(2)8-15(21)18-14(10-20)16(22)19-13(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14+/m0/s1 INCHIAUX=DSQDBPSHKDGPFT-UONOGXRCSA-N PUBMED=AP_187.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294038 SCANS=11406 53.66391 1343.0 55.054981 1840.160034 56.789398 1507.550049 57.490398 1241.920044 60.51347 1336.98999 60.925442 1399.810059 70.267517 1468.640015 71.962608 1303.48999 72.08152 12371.660156 81.043472 1293.280029 98.060532 9725.820312 100.112503 3975.570068 110.776199 1340.540039 116.070976 43209.738281 120.081093 20781.710938 124.667198 1454.589966 142.600601 1512.199951 144.10199 125018.820312 144.159851 1519.369995 166.086761 4911.779785 172.096695 5335.990234 180.2659 1424.560059 245.779297 1598.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294040 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(12(19)20)5-11(18)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=NHBRORWOXYFZSN-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294040 SCANS=11407 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294042 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=BJAXWYIGSLMRPV-WDEREUQCSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294042 SCANS=11408 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016294044 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-8(3-4-11(18)19)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=KVEMIEHXYPVOAS-IUCAKERBSA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294044 SCANS=11409 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294046 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)20-14(22)8-7-12(18)16(24)19-13(17(25)26)9-11-5-3-2-4-6-11/h2-6,12-13H,7-9,18H2,1H3,(H,19,24)(H,25,26)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=OCSTZRJMPLVXDW-STQMWFEESA-N PUBMED=AP_187.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294046 SCANS=11410 62.156559 1246.26001 68.668518 1279.599976 80.247337 1525.23999 83.674263 1680.219971 94.136429 1382.689941 116.071373 2174.419922 128.071121 2164.530029 130.065323 17915.099609 132.080902 17800.689453 142.065308 2784.189941 144.080765 2648.709961 151.096344 1811.180054 158.083847 5631.950195 159.09169 23363.470703 160.076263 2843.689941 160.112686 1651.719971 170.059479 3253.540039 176.07431 3714.800049 185.070801 31521.199219 203.081543 10194.519531 217.08136 2246.330078 229.081924 5910.709961 231.11264 69724.65625 259.108124 5553.930176 301.660431 1477.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016294048 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=QKAGPXVRQGVOQZ-GJZGRUSLSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294048 SCANS=11411 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294050 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9-,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-BBBLOLIVSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294050 SCANS=11412 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016294052 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C17H22N2O7/c1-26-8-7-14(20)18-13(17(24)25)10-15(21)19-12(16(22)23)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/p-1/t12-,13-/m0/s1 INCHIAUX=BNAAERDTGMJCOF-STQMWFEESA-M PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294052 SCANS=11413 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016294054 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294054 SCANS=11414 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294056 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294056 SCANS=11415 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294058 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294058 SCANS=11416 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294060 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartate_L-threonine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(12(19)20)5-10(18)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t7-,8+,11+/m1/s1 INCHIAUX=SCVJYWCVSAYNBS-FYBVGQRMSA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294060 SCANS=11417 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294062 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)18-11(6-19)13(21)17-10(14(22)23)4-9-5-15-7-16-9/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/b8-3+/t10-,11-/m0/s1 INCHIAUX=MDULFNNVXSPVBS-CWPUROJRSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294062 SCANS=11418 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016294064 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(34)31-24(2)29(35)32-27(30(36)37)23-25-19-21-26(33)22-20-25/h19-22,24,27,33H,3-18,23H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=BDSKBVUNGXYUFE-IGKIAQTJSA-N PUBMED=AP_187.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294064 SCANS=11419 54.09885 1671.530029 56.704369 1332.47998 67.909019 1701.310059 77.870003 1685.589966 81.070732 3784.51001 84.08149 14329.620117 92.547447 3522.389893 93.07048 3972.550049 95.086113 4648.990234 105.070389 3570.219971 107.086014 3630.27002 109.101639 4017.040039 119.085953 2079.290039 121.101486 2839.629883 129.102585 2559.01001 130.085739 2053.780029 131.085968 4243.410156 133.101089 4552.490234 135.116135 3189.47998 143.0858 2969.5 145.101089 7406.870117 147.115936 3469.26001 149.132523 2113.860107 155.084976 1853.469971 157.101044 2877.209961 159.116867 8296.19043 161.132919 3505.939941 161.59874 1934.719971 183.117477 2002.0 187.149139 2350.340088 199.148361 6201.209961 201.165741 2497.0 211.147766 3960.629883 213.164169 3444.850098 215.180893 2449.389893 227.178574 3006.320068 229.158981 2050.580078 230.400894 2232.98999 239.178665 2228.840088 253.195816 2495.889893 255.211639 2340.850098 286.364899 2152.73999 309.258331 8142.910156 319.242523 4974.290039 337.250763 4227.620117 366.889587 2126.73999 427.835876 1900.119995 465.345154 2781.51001 483.35791 5955.419922 501.369354 13616.200195 519.379089 66330.46875 519.456055 3734.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016294066 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C30H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(34)31-24(2)29(35)32-27(30(36)37)23-25-19-21-26(33)22-20-25/h19-22,24,27,33H,3-18,23H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=BDSKBVUNGXYUFE-IGKIAQTJSA-N PUBMED=AP_187.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294066 SCANS=11420 55.06654 1582.280029 57.426041 1548.849976 60.426861 1510.099976 84.081467 14983.450195 93.070824 2105.360107 95.085716 3039.209961 102.57592 1751.949951 105.070473 2479.659912 107.086021 2954.929932 112.051521 1980.369995 114.483673 1683.160034 129.101883 1944.77002 130.0867 3633.120117 133.101395 2380.780029 135.116882 1949.219971 143.085754 3236.939941 145.101044 4247.799805 147.115143 2822.52002 151.736221 1838.119995 159.117035 4489.660156 169.101654 2407.899902 185.132614 2027.469971 199.147842 2682.189941 201.164154 2392.090088 211.147812 3697.409912 213.163177 2671.030029 253.195633 3674.679932 255.210327 4207.419922 289.476807 1831.050049 289.632355 2022.98999 309.222198 2071.159912 309.257416 5190.140137 319.239838 4155.540039 337.254059 4589.100098 355.26001 2502.070068 438.334503 5194.640137 456.346375 8804.509766 483.358093 8932.740234 501.369476 21335.810547 519.379456 38235.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016294068 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294068 SCANS=11421 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294070 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294070 SCANS=11422 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294072 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294072 SCANS=11423 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294074 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-histidine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-8(19)3-4-12(20)18-11(5-10-6-15-7-16-10)13(21)17-9(2)14(22)23/h6-7,9,11H,3-5H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t9-,11-/m0/s1 INCHIAUX=SXAPFRLDGOWCCR-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294074 SCANS=11424 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016294076 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294076 SCANS=11425 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294078 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294078 SCANS=11426 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294080 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294080 SCANS=11427 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294082 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=RETPSBVAZUMLHQ-MNOVXSKESA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294082 SCANS=11428 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294084 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=RETPSBVAZUMLHQ-MNOVXSKESA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294084 SCANS=11429 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294086 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-aspartic acid (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)15-9(6-16)12(20)14-8(13(21)22)5-10(17)18/h7-9,16H,3-6H2,1-2H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)/t7?,8-,9+/m0/s1 INCHIAUX=GAXDPOJTMPORSX-SXNZSPLWSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294086 SCANS=11430 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294088 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-aspartic acid (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-9(6-16)12(20)15-8(13(21)22)5-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=JEXWZTVKWCWZPI-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294088 SCANS=11431 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294089 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-14(16)17-7-4-5-9(15)13(23)24/h3,6,9-10,20H,2,4-5,7-8,15H2,1H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/b6-3+/t9-,10+/m0/s1 INCHIAUX=CFHICIYRFLTRQH-FAELLTOESA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294089 SCANS=11432 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294092 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294092 SCANS=11433 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294094 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294094 SCANS=11434 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294096 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11+/m0/s1 INCHIAUX=JTPJWNSMAJVYCL-MJKAUQOVSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294096 SCANS=11435 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016294098 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-11-4-3-6-15(20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XJYDFCLXEMNEFJ-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294098 SCANS=11436 50.242321 1175.819946 59.42503 1543.050049 72.081337 3163.0 74.84481 1400.430054 76.69207 1280.579956 84.776123 1697.099976 88.900742 1375.209961 117.058067 1858.430054 118.086487 2147.51001 130.065521 17576.810547 132.080902 39115.339844 142.065384 5877.72998 144.081039 4796.649902 146.411987 1489.670044 157.075897 3013.620117 158.084412 10028.049805 159.091705 45662.109375 160.075607 4812.819824 161.594406 1448.939941 167.060974 2208.97998 169.076843 1721.420044 170.059937 7901.779785 185.070969 58395.789062 202.873169 1709.109985 203.081497 17301.619141 231.112793 173961.40625 259.107819 22506.859375 287.14032 2404.379883 316.93692 2047.089966 392.439484 1766.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016294100 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-11-4-3-6-15(20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XJYDFCLXEMNEFJ-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294100 SCANS=11437 51.3671 1330.349976 55.05521 1578.939941 65.302696 1198.079956 72.081512 5715.589844 78.236198 1376.449951 81.641434 1567.170044 98.060493 5926.540039 100.112488 2747.159912 105.735046 1691.47998 116.070953 22148.859375 121.014709 1513.77002 130.064972 2409.669922 132.08046 3619.01001 144.102005 68037.789062 146.060211 10292.75 159.091629 29007.929688 188.070541 33994.660156 205.097046 7974.919922 233.554855 1572.459961 358.304932 1805.26001 382.068817 1800.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294102 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)14-9(2)12(18)15-10(13(19)20)6-7-21-3/h9-10H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=GIAATUUHYVFJIP-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294102 SCANS=11438 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016294104 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-alanine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)4-9(15)13-8(5-14)10(16)12-7(3)11(17)18/h6-8,14H,4-5H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8+/m0/s1 INCHIAUX=RZOCKRZLWIDDNX-JGVFFNPUSA-N PUBMED=AP_187.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294104 SCANS=11439 50.036701 1087.790039 53.793659 1209.140015 64.44635 1009.369995 64.736366 1174.699951 67.948196 1310.180054 69.164482 1141.02002 69.472832 1428.339966 72.081589 11119.30957 72.567383 1330.349976 84.142479 1109.449951 86.503304 1179.219971 92.554298 1770.719971 98.060707 2889.929932 100.112244 1978.52002 116.070992 40499.089844 132.19426 1290.630005 144.065536 3661.050049 144.10199 58265.761719 160.099014 6535.470215 167.22522 2080.75 172.097061 5055.009766 261.162048 7474.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016294106 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WZSQACDSEMHHOX-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294106 SCANS=11440 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016294108 PEPMASS=299.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-histidine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H18N4O5/c1-21-3-2-10(17)14-6-11(18)16-9(12(19)20)4-8-5-13-7-15-8/h5,7,9H,2-4,6H2,1H3,(H,13,15)(H,14,17)(H,16,18)(H,19,20)/t9-/m0/s1 INCHIAUX=ZBZXUIIKVCOOTQ-VIFPVBQESA-N PUBMED=AP_187.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294108 SCANS=11441 51.921452 1082.959961 56.60321 1022.530029 61.06361 1079.680054 64.061378 1153.47998 74.576859 1321.109985 83.061028 1683.569946 83.497459 1270.52002 86.278084 1213.949951 95.060944 10352.709961 110.071671 18729.519531 112.087303 13799.280273 116.070732 3754.649902 122.071609 1807.050049 124.543053 1311.910034 136.050629 1900.280029 156.076767 17273.589844 166.288254 1213.089966 169.589661 1470.780029 182.092194 4994.939941 192.076736 5811.810059 198.185532 1258.319946 198.961029 1443.75 209.102325 1884.550049 235.081833 3183.5 235.538666 1415.550049 244.416061 1375.329956 253.093369 2402.060059 253.129242 2946.330078 259.40329 1409.839966 273.949432 1447.170044 281.124542 11710.980469 291.370056 1582.420044 299.134338 7561.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016294110 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CCSC)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)15-9(13(20)21)7-11(17)14-8(12(18)19)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=AWSXBEPTSHMZLV-IUCAKERBSA-N PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294110 SCANS=11442 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016294112 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294112 SCANS=11443 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016294114 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294114 SCANS=11444 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016294116 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294116 SCANS=11445 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294118 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N5O5/c1-7(2)10(13(23)24)19-12(22)9(18-11(21)8(3)20)5-4-6-17-14(15)16/h7,9-10H,4-6H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=FAHFWYWYAHFGRC-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294118 SCANS=11446 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294120 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-OCIBVNFRSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294120 SCANS=11447 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016294122 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294122 SCANS=11448 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294124 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294124 SCANS=11449 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294126 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294126 SCANS=11450 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294128 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294128 SCANS=11451 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294130 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294130 SCANS=11452 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294132 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294132 SCANS=11453 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294134 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-leucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)4-10(14(22)23)16-13(21)9(6-12(19)20)15-11(18)5-8(3)17/h7-10,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=RBKDLSBQBARNOR-AGROOBSYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294134 SCANS=11454 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294136 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-9(5-4-7-17-14(15)16)12(22)19-10(8-20)13(23)24/h2,9-10,20H,1,3-8H2,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=LNGBBZLXONCEPS-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294136 SCANS=11455 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294138 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294138 SCANS=11456 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294140 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294140 SCANS=11457 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294142 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294142 SCANS=11458 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294144 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)15-9(6-10(18)19)13(21)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t7?,8-,9+,11+/m1/s1 INCHIAUX=NBFKJSIICSSBFQ-VDXOJMHISA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294144 SCANS=11459 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294146 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294146 SCANS=11460 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294148 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294148 SCANS=11461 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294150 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294150 SCANS=11462 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294152 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)19-14(10-13-6-4-3-5-7-13)16(22)18-12(2)17(23)24/h3-7,12,14H,8-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=KWJQOJJXOBFWKR-JSGCOSHPSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294152 SCANS=11463 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016294154 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-15(11-21)17(23)20-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=AHYLDXZTIVOTRX-ZRNAQANOSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294154 SCANS=11464 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294156 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-isoleucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(14(22)23)16-11(19)6-9(13(20)21)15-10(18)5-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/t7-,8?,9-,12-/m0/s1 INCHIAUX=GHAJHGAYLHTHPP-QIBUCQJQSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294156 SCANS=11465 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294158 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294158 SCANS=11466 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294160 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294160 SCANS=11467 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294162 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294162 SCANS=11468 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294164 PEPMASS=307.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)18-13(16(22)17-10-15(20)21)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=VODOHXVCTYJKQW-ZDUSSCGKSA-N PUBMED=AP_187.mzML:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294164 SCANS=11469 55.232029 1242.27002 57.416031 1083.790039 66.980377 1157.219971 67.296173 1205.849976 67.343491 1339.349976 68.0383 1322.160034 70.065964 22393.050781 84.894341 1410.030029 89.904457 1322.0 91.054947 1602.130005 93.070686 2966.899902 98.096916 11015.30957 114.055794 6327.689941 121.065063 59538.199219 142.086334 138213.96875 170.081161 2246.929932 239.935074 1581.01001 244.111374 1758.969971 261.12326 27962.199219 307.164734 5234.200195 325.180786 1511.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016294166 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)23-18(12(3)24)19(26)22-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=QOGACKVWBMRACP-PUECVXPYSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294166 SCANS=11470 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016294168 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-threonine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)13-6-10(17)14-11(8(3)15)12(18)19/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,11+/m1/s1 INCHIAUX=PPQPNSAYBPYHCR-VOXUXLNDSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294168 SCANS=11471 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294170 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294170 SCANS=11472 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294172 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294172 SCANS=11473 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294174 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294174 SCANS=11474 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294176 PEPMASS=341.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=VJQPZZBQMWGXBM-STQMWFEESA-N PUBMED=AP_187.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294176 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294176 SCANS=11475 56.050381 1600.099976 61.008888 1778.76001 61.011608 18739.580078 61.574951 1188.939941 65.60685 1424.119995 83.700432 1531.819946 90.977371 4236.890137 91.688263 1314.0 93.069962 1375.800049 104.05349 1743.930054 116.07103 2190.76001 121.065163 43575.558594 126.547997 1484.140015 127.050552 1770.819946 128.070801 29217.189453 138.091019 7794.72998 146.081482 2110.320068 147.752899 1645.329956 158.253204 1362.98999 173.092804 5391.220215 176.074005 43797.148438 179.779068 1504.920044 204.958252 2915.879883 266.892609 1951.369995 293.149384 11166.0 END IONS BEGIN IONS TITLE=CCMSLIB00016294178 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)20-15(11-21)17(23)19-14(18(24)25)10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,15+/m0/s1 INCHIAUX=REGDXGIZVIMLPY-JQXSQYPDSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294178 SCANS=11476 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294180 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-M PUBMED=AP_187.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294180 SCANS=11477 52.471451 1312.170044 56.05027 2040.880005 63.417229 1285.790039 67.160027 1147.26001 70.664383 1433.640015 76.022148 3633.699951 82.029129 1631.930054 84.040207 2174.409912 84.045082 31934.140625 84.630692 1301.930054 89.63427 1270.660034 105.000526 1745.300049 114.037659 2585.060059 122.027267 11403.69043 128.070877 13704.679688 130.049942 35017.53125 142.032135 41544.640625 148.042862 2060.48999 156.065948 3652.179932 170.026672 4123.810059 174.076172 4316.209961 188.037628 43655.398438 202.071091 13055.0 259.075958 2391.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016294182 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294182 SCANS=11478 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294184 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294184 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294184 SCANS=11479 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294186 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294186 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294186 SCANS=11480 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294187 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294187 SCANS=11481 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294189 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294189 SCANS=11482 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294191 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294191 SCANS=11483 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294193 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)15-10(7(2)3)12(18)14-9(6-16)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=YUXQYOWCVRUWNP-VCQGXKKCSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294193 SCANS=11484 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016294195 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)15-10(7(2)3)12(18)14-9(6-16)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=YUXQYOWCVRUWNP-VCQGXKKCSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294195 SCANS=11485 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016294197 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294197 SCANS=11486 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294200 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294200 SCANS=11487 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294202 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294202 SCANS=11488 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294203 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(13(19)20)14-12(18)10(8(5)16)15-11(17)7(3)4/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=FQQSQGRYTDXWDI-UTLUCORTSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294203 SCANS=11489 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016294205 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(13(19)20)14-12(18)10(8(5)16)15-11(17)7(3)4/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=FQQSQGRYTDXWDI-UTLUCORTSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294205 SCANS=11490 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016294207 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-valine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O7/c1-7(2)11(13(20)21)15-12(19)8(6-10(17)18)14-9(16)4-5-22-3/h7-8,11H,4-6H2,1-3H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-1/t8-,11-/m0/s1 INCHIAUX=RIYAWQYPCHUTJN-KWQFWETISA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294207 SCANS=11491 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294210 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-9(2)13(15(22)23)19-14(21)11(6-10-7-16-8-17-10)18-12(20)4-5-24-3/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=LPKORYFEJDSOFC-AAEUAGOBSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294210 SCANS=11492 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016294212 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N5O5/c1-7(2)10(13(23)24)18-12(22)9(15)5-4-6-17-14(16)19-11(21)8(3)20/h7,9-10H,4-6,15H2,1-3H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=LFMPXXUOFKCYMI-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294212 SCANS=11493 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294214 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-alanine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-SXNZSPLWSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294214 SCANS=11494 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294216 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=POWNVYIBJOGJPV-YWTFCRFGSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294216 SCANS=11495 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294218 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=POWNVYIBJOGJPV-YWTFCRFGSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294218 SCANS=11496 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294220 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10+/m1/s1 INCHIAUX=NWDFIPOJZGNTPY-PIOFTHJTSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294220 SCANS=11497 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016294222 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294222 SCANS=11498 52.70253 971.700012 55.055 6104.299805 72.081512 27919.039062 79.89489 1144.969971 81.056107 1113.560059 81.580002 1353.420044 90.977257 15506.509766 98.06044 16402.679688 98.097412 1178.810059 100.112534 6888.47998 116.070938 67730.203125 118.086411 2745.73999 133.073318 1325.670044 140.062943 1612.209961 144.101974 244871.5625 172.096878 18320.630859 197.128357 2089.090088 204.547607 1483.380005 211.399109 1386.569946 220.934814 4591.5 225.476791 1410.709961 243.170044 1746.800049 277.500427 1748.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016294224 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(18)15-8(12(19)20)5-10(17)14-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=VIHPKBNPONVOFR-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294224 SCANS=11499 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294226 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-glutamate (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-9(6-16)12(20)15-8(13(21)22)3-4-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/t8-,9-/m0/s1 INCHIAUX=YIVCFCJSSQXDDW-IUCAKERBSA-L PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294226 SCANS=11500 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294228 PEPMASS=365.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-glutamate_L-methionine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCSC)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7S/c1-23-7-5-12(18)15-9(13(19)20)3-4-11(17)16-10(14(21)22)6-8-24-2/h9-10H,3-8H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/p-1/t9-,10-/m0/s1 INCHIAUX=BQIFYDFTNVGOFX-UWVGGRQHSA-M PUBMED=AP_187.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294228 SCANS=11501 55.535389 1316.189941 58.995838 1673.800049 60.990669 1298.150024 72.081512 11852.44043 74.006653 12901.519531 76.022232 5404.490234 85.982224 1447.540039 87.026993 2219.340088 102.001381 13779.009766 102.037804 4197.430176 102.596687 1712.290039 104.053162 1782.209961 114.054962 2067.800049 118.086517 2638.080078 118.999092 1510.089966 133.576111 1862.089966 146.027145 41127.53125 148.04274 15005.980469 173.07515 1716.560059 174.022202 5479.700195 192.068756 1949.420044 201.069427 5113.160156 220.063751 85684.921875 220.597412 1579.199951 248.058685 5284.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294230 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)20-15(17(23)19-12(3)18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=DMCLXTNIFWWGSO-LBBQAWJBSA-N PUBMED=AP_187.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294230 SCANS=11502 59.039391 1436.22998 66.227112 1631.290039 67.512733 1345.900024 77.040024 1664.920044 83.76062 1655.579956 86.097054 46135.121094 91.054893 6142.279785 93.070587 8368.900391 102.05555 7749.180176 103.054718 27526.529297 105.070152 11254.629883 107.21434 1558.640015 119.073273 29445.320312 120.081039 338448.78125 129.68782 1666.060059 131.085587 17215.800781 132.102203 7785.52002 146.059967 45708.839844 148.112091 119566.429688 158.117508 30473.349609 164.070343 19776.490234 166.086746 2405.639893 189.007309 1554.089966 190.933823 1658.119995 191.08252 1978.47998 192.101868 551323.1875 220.096725 17371.550781 255.934708 1638.73999 259.142792 2679.300049 314.872894 1739.23999 317.852936 1719.040039 325.909027 1632.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016294232 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)20-15(17(23)19-12(3)18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=DMCLXTNIFWWGSO-LBBQAWJBSA-N PUBMED=AP_187.mzML:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294232 SCANS=11503 56.699219 1241.040039 59.107891 1330.650024 62.283989 1371.52002 67.82872 1398.969971 68.287453 1236.140015 78.620888 1275.160034 86.092323 2016.050049 86.097137 29483.109375 93.070343 3077.909912 97.494003 1632.959961 100.997307 1458.660034 103.054733 9156.709961 105.070091 2669.5 119.073212 9048.030273 120.081078 115591.273438 131.08548 7149.279785 132.101456 4191.399902 146.060074 18657.789062 148.112106 45139.570312 150.996521 1455.439941 164.070999 7870.319824 192.101898 214377.484375 199.06633 1526.609985 220.096466 5034.620117 227.187805 1634.619995 259.142487 2161.22998 318.574432 1445.900024 324.16861 1711.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016294234 PEPMASS=318.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-threonine_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H19N3O7/c1-5(16)9(15-10(19)6(2)17)11(20)14-7(12(21)22)3-4-8(13)18/h5,7,9,16H,3-4H2,1-2H3,(H2,13,18)(H,14,20)(H,15,19)(H,21,22)/t5-,7+,9+/m1/s1 INCHIAUX=HEDYDENAKQEASM-SHRPOTNHSA-N PUBMED=AP_187.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294234 SCANS=11504 50.94738 1212.97998 51.644642 1062.849976 67.040604 1188.329956 80.102463 1224.660034 83.061096 1287.060059 84.045097 5718.970215 84.081337 1432.900024 86.096977 5137.049805 98.233131 1333.01001 100.62767 1211.130005 101.726624 1442.780029 102.055443 4257.700195 111.055603 9708.280273 112.019333 1255.589966 112.039932 2871.600098 120.0812 4336.450195 128.070938 4045.949951 137.034409 1672.900024 141.138916 7930.299805 144.081604 2074.209961 146.059998 2393.429932 154.454285 1623.800049 155.044357 3597.5 156.065491 25944.160156 159.091965 2093.080078 166.086899 1978.030029 183.076508 16863.490234 184.060715 1917.459961 188.070236 4675.169922 205.096649 2667.120117 210.529022 1877.199951 211.071335 7537.740234 221.626724 1445.97998 231.114029 1547.609985 232.99527 1777.280029 262.059723 2707.860107 273.109528 7321.209961 277.1203 1567.180054 300.118347 2443.73999 318.183411 4510.25 END IONS BEGIN IONS TITLE=CCMSLIB00016294236 PEPMASS=487.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)31-26(29(35)30-24-28(33)34)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26H,2-8,11-15,19,22-24H2,1H3,(H,30,35)(H,31,32)(H,33,34)/b10-9-/t26-/m0/s1 INCHIAUX=CYFNYKARGBEUKU-IMHHWWNFSA-N PUBMED=AP_187.mzML:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294236 SCANS=11505 51.882099 1357.439941 56.02198 1560.650024 57.013828 1417.839966 57.259159 1355.949951 58.1968 1466.530029 60.418301 1398.689941 60.626381 1449.640015 64.066422 1452.619995 132.080276 2124.320068 146.060303 7790.390137 159.09111 11730.299805 188.070633 27619.220703 205.097 12978.419922 277.581207 1735.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016294238 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(2)3-8(14)11-4-9(15)12-7(5-13)10(16)17/h6-7,13H,3-5H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t7-/m0/s1 INCHIAUX=FLBKAFGIUQYCLX-ZETCQYMHSA-N PUBMED=AP_187.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294238 SCANS=11506 51.92712 1020.780029 53.35693 1022.559998 55.055092 4430.600098 56.294941 1144.23999 72.081627 18350.199219 81.062172 1250.75 98.060493 16593.599609 100.112511 9863.049805 100.582817 1155.420044 110.890579 1317.170044 116.070976 70269.65625 127.086212 1539.069946 131.049744 3250.699951 142.64566 1178.040039 144.101974 232313.53125 172.096786 7172.47998 175.730087 1350.680054 188.10675 4867.810059 197.881226 1316.439941 247.139603 1782.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016294240 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-aspartic acid (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-9(7-16)12(20)15-8(13(21)22)6-11(18)19/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t8-,9-/m0/s1 INCHIAUX=XUJRDUVLDOMGNL-IUCAKERBSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294240 SCANS=11507 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294242 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_glycine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)14-11(8(3)15)12(19)13-6-10(17)18/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7?,8-,11+/m1/s1 INCHIAUX=SKYFYOGXMIAZDA-VOXUXLNDSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294242 SCANS=11508 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294244 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294244 SCANS=11509 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294246 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294246 SCANS=11510 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294248 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294248 SCANS=11511 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294250 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-8(4-6-23-2)12(19)15-9(13(20)21)7-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t8-,9+/m1/s1 INCHIAUX=SRHWBNZRZCGJPD-BDAKNGLRSA-N PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294250 SCANS=11512 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016294252 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)16-12(8(2)17)13(21)15-9(14(22)23)7-11(19)20/h8-9,12,17H,3-7H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=GXPACSSTTIIMHH-PTRXPTGYSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294252 SCANS=11513 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294254 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-glutamate_L-valine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(14(21)22)16-10(17)5-4-9(13(19)20)15-11(18)6-7-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/p-1/t9-,12-/m0/s1 INCHIAUX=MNPMOCQMZYZLHK-CABZTGNLSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294254 SCANS=11514 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294256 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)19-12(7-8-14(18)22)16(24)20-13(17(25)26)9-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H2,18,22)(H,19,23)(H,20,24)(H,25,26)/t12-,13-/m0/s1 INCHIAUX=AXAAZOVEDHMPMD-STQMWFEESA-N PUBMED=AP_187.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294256 SCANS=11515 62.156559 1246.26001 68.668518 1279.599976 80.247337 1525.23999 83.674263 1680.219971 94.136429 1382.689941 116.071373 2174.419922 128.071121 2164.530029 130.065323 17915.099609 132.080902 17800.689453 142.065308 2784.189941 144.080765 2648.709961 151.096344 1811.180054 158.083847 5631.950195 159.09169 23363.470703 160.076263 2843.689941 160.112686 1651.719971 170.059479 3253.540039 176.07431 3714.800049 185.070801 31521.199219 203.081543 10194.519531 217.08136 2246.330078 229.081924 5910.709961 231.11264 69724.65625 259.108124 5553.930176 301.660431 1477.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016294258 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m0/s1 INCHIAUX=QKAGPXVRQGVOQZ-LSDHHAIUSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294258 SCANS=11516 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294260 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-9(13(23)24)5-4-7-17-14(15)16/h2,9-10,20H,1,3-8H2,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10+/m0/s1 INCHIAUX=AKVIOXMJWUGDRX-VHSXEESVSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294260 SCANS=11517 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294262 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-12(2)8-18(25)22-17(11-24)19(26)23-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,21,24H,3,8-9,11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t12?,16-,17+/m0/s1 INCHIAUX=VRIFBZPHBBRXKS-CRRZLINXSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294262 SCANS=11518 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016294264 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294264 SCANS=11519 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294266 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294266 SCANS=11520 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294268 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294268 SCANS=11521 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294270 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartic acid_L-threonine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(5-10(18)19)12(20)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=BAGVQLCKVUQJCJ-FYBVGQRMSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294270 SCANS=11522 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294272 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-11(17-14(19)8-9-23-2)15(20)18-13(16(21)22)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LEATXUDUYOEJJV-AAEUAGOBSA-N PUBMED=AP_187.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294272 SCANS=11523 51.817261 1019.320007 52.6521 1181.680054 61.476601 1158.52002 62.457829 1261.550049 63.066872 1174.709961 79.221741 1478.22998 81.720444 1271.98999 86.060692 4255.589844 87.044724 1805.930054 91.438927 1253.060059 96.832138 1408.75 99.619667 1324.800049 103.054527 3767.830078 104.071114 10672.849609 105.070343 1658.719971 119.072617 3411.949951 120.080994 45675.980469 131.085876 2115.939941 146.060181 7762.490234 148.112106 13814.669922 164.07045 3076.100098 192.101883 73493.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016294274 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10+/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-GNKRQNHBSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294274 SCANS=11524 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016294276 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-arginine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-8(20)5-6-11(21)19-14(16)17-7-3-4-10(15)12(22)18-9(2)13(23)24/h9-10H,3-7,15H2,1-2H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=PLEPLNBLLSYJCI-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294276 SCANS=11525 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294278 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)16-11(8(3)17)13(21)15-9(14(22)23)6-10(18)19/h7-9,11,17H,4-6H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=KMVCEEBVALZZEX-VDXOJMHISA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294278 SCANS=11526 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294280 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294280 SCANS=11527 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294282 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294282 SCANS=11528 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294284 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294284 SCANS=11529 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294286 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294286 SCANS=11530 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016294288 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294288 SCANS=11531 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016294290 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294290 SCANS=11532 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294292 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_187.mzML:scan:1991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294292 SCANS=11533 50.374649 1221.030029 89.039268 3483.429932 116.049637 5047.950195 118.065598 3825.469971 133.501221 1481.380005 134.060181 4415.149902 144.044418 60901.160156 162.05481 8734.950195 188.03418 184726.515625 216.065399 67199.046875 216.086472 3482.76001 219.894379 1864.420044 271.446869 1499.599976 296.084747 1692.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016294294 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=AKSYTQQVYSASAL-AWEZNQCLSA-N PUBMED=AP_187.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294294 SCANS=11534 65.128822 1119.589966 78.362137 1501.150024 85.567963 1258.48999 100.076118 8622.269531 101.060219 6368.359863 103.054451 3129.959961 110.295418 1558.97998 118.08654 15587.280273 118.094162 2323.919922 119.073036 4487.700195 120.0811 44044.019531 131.085602 1513.75 146.060104 5911.399902 148.112228 16897.800781 164.070908 1874.180054 192.101959 71345.84375 193.279129 1754.069946 204.870193 1358.209961 272.518372 1539.780029 341.988617 1629.380005 347.708984 1600.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016294296 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=AKSYTQQVYSASAL-AWEZNQCLSA-N PUBMED=AP_187.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294296 SCANS=11535 52.75703 1150.339966 52.759918 1322.550049 56.830471 1138.97998 65.784309 1250.25 65.974289 1525.670044 72.081467 3887.600098 103.054787 2810.47998 119.072937 3347.139893 120.081039 43326.089844 123.414368 1329.680054 131.086395 1703.050049 146.060181 4524.540039 148.112167 16293.379883 150.826309 1277.280029 164.072464 1840.219971 164.336761 1371.599976 192.101883 81478.203125 220.09816 2403.52002 275.457672 1389.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016294298 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-tyrosine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=AKSYTQQVYSASAL-AWEZNQCLSA-N PUBMED=AP_187.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294298 SCANS=11536 53.66391 1343.0 55.054981 1840.160034 56.789398 1507.550049 57.490398 1241.920044 60.51347 1336.98999 60.925442 1399.810059 70.267517 1468.640015 71.962608 1303.48999 72.08152 12371.660156 81.043472 1293.280029 98.060532 9725.820312 100.112503 3975.570068 110.776199 1340.540039 116.070976 43209.738281 120.081093 20781.710938 124.667198 1454.589966 142.600601 1512.199951 144.10199 125018.820312 144.159851 1519.369995 166.086761 4911.779785 172.096695 5335.990234 180.2659 1424.560059 245.779297 1598.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294300 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-NHCYSSNCSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294300 SCANS=11537 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016294302 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-isoleucine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-NHCYSSNCSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294302 SCANS=11538 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294304 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-11(6-10-7-16-9-17-10)14(22)19-12(8-20)15(23)24/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=YIAKSQRXCCBYDX-RYUDHWBXSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294304 SCANS=11539 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016294306 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(11(3)20)17(23)24/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=WXADXNWBPVFSSD-XBFCOCLRSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294306 SCANS=11540 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016294308 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-4-7(2)10(17)13-8(6-14)11(18)12-5-9(15)16/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,17)(H,15,16)/t7?,8-/m0/s1 INCHIAUX=CPXQMDZRDVNNAZ-MQWKRIRWSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294308 SCANS=11541 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016294310 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-M PUBMED=AP_187.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294310 SCANS=11542 52.471451 1312.170044 56.05027 2040.880005 63.417229 1285.790039 67.160027 1147.26001 70.664383 1433.640015 76.022148 3633.699951 82.029129 1631.930054 84.040207 2174.409912 84.045082 31934.140625 84.630692 1301.930054 89.63427 1270.660034 105.000526 1745.300049 114.037659 2585.060059 122.027267 11403.69043 128.070877 13704.679688 130.049942 35017.53125 142.032135 41544.640625 148.042862 2060.48999 156.065948 3652.179932 170.026672 4123.810059 174.076172 4316.209961 188.037628 43655.398438 202.071091 13055.0 259.075958 2391.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016294312 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-15(10-21)18(25)26/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=YTXGGRJIWNTOFD-CNSWMUILSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294312 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294312 SCANS=11543 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294314 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-15(10-21)18(25)26/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=YTXGGRJIWNTOFD-CNSWMUILSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294314 SCANS=11544 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016294316 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-3-6(2)9(15)11-4-8(14)12-7(5-13)10(16)17/h3,7,13H,4-5H2,1-2H3,(H,11,15)(H,12,14)(H,16,17)/b6-3+/t7-/m0/s1 INCHIAUX=BKWPFFJVWCIARL-ZAXDUSRUSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294316 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294316 SCANS=11545 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016294319 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294319 SCANS=11546 51.898319 1091.810059 54.14315 1307.949951 56.671089 1276.819946 56.790661 1257.560059 62.32851 1489.189941 69.920021 1422.839966 71.063507 1249.329956 74.606689 1234.02002 77.722237 1253.849976 82.237999 1285.530029 92.547501 2051.25 103.054916 3471.639893 105.070374 2889.790039 119.073273 4212.27002 120.0811 47634.660156 131.085968 2883.620117 133.856003 1300.449951 146.060425 8139.72998 148.11232 20234.509766 164.070908 3753.040039 176.073761 1821.719971 187.591309 1380.349976 192.101944 78005.046875 207.359482 1753.099976 307.130341 6040.200195 325.198608 2387.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016294321 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294321 SCANS=11547 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294323 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294323 SCANS=11548 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294325 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294325 SCANS=11549 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294327 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=WAXISLGWPLOEIS-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294327 SCANS=11550 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016294329 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=WAXISLGWPLOEIS-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294329 SCANS=11551 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016294331 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-alanine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)4-9(15)13-8(5-14)10(16)12-7(3)11(17)18/h6-8,14H,4-5H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=RZOCKRZLWIDDNX-YUMQZZPRSA-N PUBMED=AP_187.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294331 SCANS=11552 50.036701 1087.790039 53.793659 1209.140015 64.44635 1009.369995 64.736366 1174.699951 67.948196 1310.180054 69.164482 1141.02002 69.472832 1428.339966 72.081589 11119.30957 72.567383 1330.349976 84.142479 1109.449951 86.503304 1179.219971 92.554298 1770.719971 98.060707 2889.929932 100.112244 1978.52002 116.070992 40499.089844 132.19426 1290.630005 144.065536 3661.050049 144.10199 58265.761719 160.099014 6535.470215 167.22522 2080.75 172.097061 5055.009766 261.162048 7474.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016294333 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-arginine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-8(20)5-6-11(21)19-10(4-3-7-17-14(15)16)12(22)18-9(2)13(23)24/h9-10H,3-7H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=VTFKKUNMZDZMEY-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294333 SCANS=11553 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294335 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-aspartic acid (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)15-11(7(3)16)12(20)14-8(13(21)22)5-10(18)19/h6-8,11,16H,4-5H2,1-3H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=KXXUVFPVGUBJFQ-FYBVGQRMSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294335 SCANS=11554 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294337 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(13(20)21)6-11(19)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t7?,8-,9+,12+/m1/s1 INCHIAUX=VNXNPZTVGJHDGY-CDLSRNGISA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294337 SCANS=11555 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294339 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-WDEREUQCSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294339 SCANS=11556 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294341 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-WDEREUQCSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294341 SCANS=11557 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294343 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(20)7-14(21)18-12(9-15(22)23)16(24)19-13(17(25)26)8-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,21)(H,19,24)(H,22,23)(H,25,26)/p-1/t10?,12-,13-/m0/s1 INCHIAUX=MGNWFNVFBYRKDP-OLPBLLBXSA-M PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294343 SCANS=11558 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016294346 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartic acid_L-threonine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(12(19)20)5-10(18)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=SCVJYWCVSAYNBS-FYBVGQRMSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294346 SCANS=11559 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294348 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(20)17-12(15(21)16-9-13(18)19)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,21)(H,17,20)(H,18,19)/t12-/m0/s1 INCHIAUX=DJTHSTREGJEHKK-LBPRGKRZSA-N PUBMED=AP_187.mzML:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294348 SCANS=11560 52.65205 1286.150024 56.050171 4085.419922 61.07193 1473.180054 67.054863 1943.540039 78.071533 1573.719971 82.066078 3527.76001 84.044937 3208.719971 84.081451 96798.726562 87.044563 2360.02002 90.055634 2661.810059 98.060547 4848.930176 100.076157 16827.460938 104.070976 1384.52002 110.060333 11408.959961 112.075531 2991.280029 112.112534 14530.759766 115.054337 2258.5 118.065369 11464.660156 127.077759 2547.909912 127.086777 35009.910156 127.096138 1825.650024 128.07077 123483.742188 130.065231 34410.019531 132.080948 23116.259766 142.065155 4957.759766 143.073456 1438.670044 144.080612 11559.660156 146.048553 3332.110107 146.060043 54328.449219 150.445694 1355.790039 153.065979 19810.890625 155.117996 4150.620117 156.101959 315634.03125 159.091705 127203.226562 160.075638 3937.360107 161.059601 2577.409912 161.419281 1559.109985 168.080673 3987.709961 170.060165 17838.929688 173.092606 2435.830078 173.128998 1837.920044 186.091446 5340.649902 187.086472 5507.390137 188.070602 121298.257812 195.091507 1918.280029 196.076019 2907.169922 199.108078 17869.640625 205.097229 23944.980469 213.101624 12069.969727 227.118042 4539.169922 233.696594 1604.660034 245.12941 61311.199219 255.111694 1947.26001 273.123474 4521.830078 291.134003 4896.819824 300.190491 1708.0 END IONS BEGIN IONS TITLE=CCMSLIB00016294350 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-2-3-4-5-9(15)13-8(7-14)11(18)12-6-10(16)17/h8,14H,2-7H2,1H3,(H,12,18)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=FAZOLIPEXYVXBD-QMMMGPOBSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294350 SCANS=11561 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016294352 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-serine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QVXAOZKLRSNPLA-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294352 SCANS=11562 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294354 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(6-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=SPDWKSMUFKRETE-CDLSRNGISA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294354 SCANS=11563 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294356 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-serine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=YUQSHZZRCJAQTK-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294356 SCANS=11564 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294358 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-tyrosine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)31-26(22-24-18-20-25(33)21-19-24)29(35)32-28(23(2)3)30(36)37/h18-21,23,26,28,33H,4-17,22H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t26-,28-/m0/s1 INCHIAUX=OKDVRIZIXWAOMK-XCZPVHLTSA-N PUBMED=AP_187.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294358 SCANS=11565 54.09885 1671.530029 56.704369 1332.47998 67.909019 1701.310059 77.870003 1685.589966 81.070732 3784.51001 84.08149 14329.620117 92.547447 3522.389893 93.07048 3972.550049 95.086113 4648.990234 105.070389 3570.219971 107.086014 3630.27002 109.101639 4017.040039 119.085953 2079.290039 121.101486 2839.629883 129.102585 2559.01001 130.085739 2053.780029 131.085968 4243.410156 133.101089 4552.490234 135.116135 3189.47998 143.0858 2969.5 145.101089 7406.870117 147.115936 3469.26001 149.132523 2113.860107 155.084976 1853.469971 157.101044 2877.209961 159.116867 8296.19043 161.132919 3505.939941 161.59874 1934.719971 183.117477 2002.0 187.149139 2350.340088 199.148361 6201.209961 201.165741 2497.0 211.147766 3960.629883 213.164169 3444.850098 215.180893 2449.389893 227.178574 3006.320068 229.158981 2050.580078 230.400894 2232.98999 239.178665 2228.840088 253.195816 2495.889893 255.211639 2340.850098 286.364899 2152.73999 309.258331 8142.910156 319.242523 4974.290039 337.250763 4227.620117 366.889587 2126.73999 427.835876 1900.119995 465.345154 2781.51001 483.35791 5955.419922 501.369354 13616.200195 519.379089 66330.46875 519.456055 3734.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016294360 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-tyrosine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)31-26(22-24-18-20-25(33)21-19-24)29(35)32-28(23(2)3)30(36)37/h18-21,23,26,28,33H,4-17,22H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t26-,28-/m0/s1 INCHIAUX=OKDVRIZIXWAOMK-XCZPVHLTSA-N PUBMED=AP_187.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294360 SCANS=11566 55.06654 1582.280029 57.426041 1548.849976 60.426861 1510.099976 84.081467 14983.450195 93.070824 2105.360107 95.085716 3039.209961 102.57592 1751.949951 105.070473 2479.659912 107.086021 2954.929932 112.051521 1980.369995 114.483673 1683.160034 129.101883 1944.77002 130.0867 3633.120117 133.101395 2380.780029 135.116882 1949.219971 143.085754 3236.939941 145.101044 4247.799805 147.115143 2822.52002 151.736221 1838.119995 159.117035 4489.660156 169.101654 2407.899902 185.132614 2027.469971 199.147842 2682.189941 201.164154 2392.090088 211.147812 3697.409912 213.163177 2671.030029 253.195633 3674.679932 255.210327 4207.419922 289.476807 1831.050049 289.632355 2022.98999 309.222198 2071.159912 309.257416 5190.140137 319.239838 4155.540039 337.254059 4589.100098 355.26001 2502.070068 438.334503 5194.640137 456.346375 8804.509766 483.358093 8932.740234 501.369476 21335.810547 519.379456 38235.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016294362 PEPMASS=357.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)21-16(14-15-9-6-4-7-10-15)19(24)22-13-8-11-17(22)20(25)26/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=AWAAJCHRQJIVRD-IRXDYDNUSA-N PUBMED=AP_187.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294362 SCANS=11567 59.40123 1220.359985 78.308907 1416.079956 78.663101 1557.47998 82.745773 1260.48999 90.97731 17152.429688 90.982567 1762.099976 91.055023 1868.910034 93.070709 3357.860107 101.116028 1450.130005 103.054657 7594.830078 105.070671 3475.149902 116.352112 1371.0 119.073242 7452.02002 120.08107 92967.03125 121.065109 73335.34375 131.085846 4511.830078 131.646744 1446.109985 132.582214 1690.390015 138.091354 22900.650391 138.09993 1853.469971 146.059845 12999.450195 148.112183 30828.230469 164.071335 6043.859863 185.344421 1644.359985 192.101898 131010.210938 220.934326 19412.119141 288.922729 2457.570068 311.138763 2102.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016294364 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294364 SCANS=11568 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294366 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294366 SCANS=11569 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294368 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294368 SCANS=11570 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294370 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)18-11(5-10-6-16-8-17-10)14(22)19-12(7-20)15(23)24/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=SMFCYPBYFXXCAW-WEBCLNCGSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294370 SCANS=11571 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016294372 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294372 SCANS=11572 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294374 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294374 SCANS=11573 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294376 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294376 SCANS=11574 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294378 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-2-3-4-9-18(25)22-17(12-24)19(26)23-16(20(27)28)10-13-11-21-15-8-6-5-7-14(13)15/h5-8,11,16-17,21,24H,2-4,9-10,12H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17+/m0/s1 INCHIAUX=WRJJUQJJPSGPNU-DLBZAZTESA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294378 SCANS=11575 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016294381 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-alanine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(14-9(16)5-7(3)15)11(17)13-8(4)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=GIXWXSKASCQYCA-CFGJQEBVSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294381 SCANS=11576 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294383 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294383 SCANS=11577 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294385 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294385 SCANS=11578 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294387 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294387 SCANS=11579 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294389 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-leucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-8(2)6-10(14(21)22)16-13(20)9(7-12(18)19)15-11(17)4-5-23-3/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=BWNCOCLHQJOODT-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294389 SCANS=11580 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294391 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-alanine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(12(18)14-9(4)13(19)20)15-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=DGUSSESBLHIVAM-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294391 SCANS=11581 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016294393 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(12(18)14-9(4)13(19)20)15-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=DGUSSESBLHIVAM-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294393 SCANS=11582 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016294395 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(14-9(17)4-7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GLQUPAZTJUAWHE-CFGJQEBVSA-N PUBMED=AP_187.mzML:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294395 SCANS=11583 52.041519 1151.77002 53.126011 1116.689941 56.05032 3457.540039 67.055161 1896.400024 68.104187 1165.949951 69.358414 1203.390015 70.798973 1313.719971 72.090736 1231.27002 77.724518 1372.390015 82.065697 2755.050049 84.044998 1962.819946 84.081459 72646.148438 86.932182 1394.150024 87.044807 1395.680054 98.060417 5682.060059 100.076118 12682.969727 105.055382 2167.780029 106.127777 1358.089966 110.060577 8209.700195 112.076157 1624.25 112.112587 13967.620117 118.06546 6392.109863 127.086777 24079.150391 128.07077 96741.398438 130.065201 13312.469727 132.080933 11385.740234 142.064957 1531.52002 143.073013 1633.030029 144.080994 6517.740234 146.060165 28711.220703 153.066071 14845.339844 155.118179 3353.27002 156.10199 234532.875 159.091766 65067.570312 159.101852 1214.0 160.075378 2909.939941 166.991623 1603.22998 168.080887 2882.179932 170.060181 8034.290039 170.851379 1760.5 173.128204 2094.100098 186.091171 11125.25 188.070618 64812.660156 195.09285 2068.840088 199.107147 13343.820312 205.097122 12002.919922 213.101898 6661.72998 213.865814 1543.0 219.444275 1684.949951 227.118912 2615.790039 245.130081 32475.359375 273.122772 3454.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016294397 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(7-11(19)20)13(21)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=WFGPWAMLWBHEIX-PTRXPTGYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294397 SCANS=11584 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294399 PEPMASS=305.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-cysteine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H16N2O6S/c1-5(2)9(16)12-6(3-8(14)15)10(17)13-7(4-20)11(18)19/h6-7,20H,1,3-4H2,2H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=IAOBWLJZZYZPGL-BQBZGAKWSA-M PUBMED=AP_187.mzML:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294399 SCANS=11585 51.502029 1004.309998 51.605141 1176.359985 53.867378 1046.050049 67.255501 1319.099976 71.254333 1355.819946 72.081482 5500.660156 74.006767 3593.600098 76.022163 1669.469971 84.045067 24567.589844 84.08149 6208.160156 86.990578 1664.02002 88.040123 1807.589966 90.976967 2727.179932 94.663857 1350.819946 98.060707 2637.100098 102.12825 1829.650024 105.000847 5449.100098 107.241791 1294.790039 108.939461 1430.280029 114.018913 2626.409912 116.071098 11114.169922 118.086159 3164.47998 122.027046 4726.27002 128.07074 1990.349976 133.031952 3032.879883 140.016983 1951.069946 141.347183 1453.140015 142.032425 3923.429932 142.049774 1744.339966 144.102127 17271.589844 148.042694 28746.509766 160.060135 2355.149902 170.117935 4669.810059 177.022141 2827.040039 181.060272 3329.889893 185.037964 4762.689941 187.052643 2502.820068 194.048203 43212.261719 199.072495 1480.52002 207.317749 1790.959961 231.043045 6544.970215 241.135223 1671.800049 242.029327 1366.910034 259.073822 4642.879883 259.128662 3088.77002 305.080536 3788.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016294401 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=BMFMUJQXIOVVAI-QBZZVYAZSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294401 SCANS=11586 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016294403 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294403 SCANS=11587 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294405 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294405 SCANS=11588 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294407 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294407 SCANS=11589 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294409 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=HHPIXIAKFWUFRJ-ZOCYIJKUSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294409 SCANS=11590 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294411 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=HHPIXIAKFWUFRJ-ZOCYIJKUSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294411 SCANS=11591 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294413 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294413 SCANS=11592 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294415 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294415 SCANS=11593 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294417 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294417 SCANS=11594 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294419 PEPMASS=365.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-glutamate_L-methionine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H24N2O7S/c1-23-7-5-11(17)15-9(3-4-12(18)19)13(20)16-10(14(21)22)6-8-24-2/h9-10H,3-8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-1/t9-,10-/m0/s1 INCHIAUX=NUHQPKXTGFXZLG-UWVGGRQHSA-M PUBMED=AP_187.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294419 SCANS=11595 55.535389 1316.189941 58.995838 1673.800049 60.990669 1298.150024 72.081512 11852.44043 74.006653 12901.519531 76.022232 5404.490234 85.982224 1447.540039 87.026993 2219.340088 102.001381 13779.009766 102.037804 4197.430176 102.596687 1712.290039 104.053162 1782.209961 114.054962 2067.800049 118.086517 2638.080078 118.999092 1510.089966 133.576111 1862.089966 146.027145 41127.53125 148.04274 15005.980469 173.07515 1716.560059 174.022202 5479.700195 192.068756 1949.420044 201.069427 5113.160156 220.063751 85684.921875 220.597412 1579.199951 248.058685 5284.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294421 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294421 SCANS=11596 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294423 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294423 SCANS=11597 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294425 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294425 SCANS=11598 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294427 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-alanine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294427 SCANS=11599 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294430 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=LPCWMQNCQHIMFT-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294430 SCANS=11600 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294432 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=LPCWMQNCQHIMFT-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294432 SCANS=11601 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294434 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-6(13)3-4-8(14)11-5-9(15)12-7(2)10(16)17/h7H,3-5H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t7-/m0/s1 INCHIAUX=ASJQFPMPPKVRRS-ZETCQYMHSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294434 SCANS=11602 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016294436 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(13(20)21)7-11(19)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=ZSHPHUZUMUFYNH-PTRXPTGYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294436 SCANS=11603 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294438 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294438 SCANS=11604 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294440 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294440 SCANS=11605 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294442 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294442 SCANS=11606 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294444 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-14(11-13-8-6-4-7-9-13)17(23)20-15(12-21)18(24)25/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=LPISCXQNUISKBD-GJZGRUSLSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294444 SCANS=11607 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294446 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-2-3-4-9-18(25)22-16(19(26)23-17(12-24)20(27)28)10-13-11-21-15-8-6-5-7-14(13)15/h5-8,11,16-17,21,24H,2-4,9-10,12H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=WVZWMWLCWUHJOI-IRXDYDNUSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294446 SCANS=11608 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016294448 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-aspartic acid (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-9(6-16)12(20)15-8(13(21)22)5-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9+/m0/s1 INCHIAUX=JEXWZTVKWCWZPI-SXNZSPLWSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294448 SCANS=11609 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294450 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)19-10(7-20)12(22)18-9(13(23)24)5-4-6-17-14(15)16/h3,9-10,20H,4-7H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)(H4,15,16,17)/b8-3+/t9-,10-/m0/s1 INCHIAUX=RJNVQDCZSOIFBV-JQYSZMLTSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294450 SCANS=11610 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294452 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-13(9-11-5-7-12(21)8-6-11)16(23)19-14(10-20)17(24)25/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=CDGUNHMVGFOJGP-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294452 SCANS=11611 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016294454 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-leucine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=AHWGTURAFDABRZ-WDEREUQCSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294454 SCANS=11612 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016294456 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-leucine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=AHWGTURAFDABRZ-WDEREUQCSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294456 SCANS=11613 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294458 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(20-15(23)8-11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=PUHGVRCKDPKVJR-VYIWWYPRSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294458 SCANS=11614 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294460 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(20-15(23)8-11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=PUHGVRCKDPKVJR-VYIWWYPRSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294460 SCANS=11615 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016294462 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=GJYPPTBFTOYUBT-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294462 SCANS=11616 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016294464 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=GJYPPTBFTOYUBT-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294464 SCANS=11617 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016294466 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N5O5/c1-7(2)10(19-11(21)8(3)20)12(22)18-9(13(23)24)5-4-6-17-14(15)16/h7,9-10H,4-6H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=MOLMMHNXLBOZGU-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294466 SCANS=11618 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294468 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-alanine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294468 SCANS=11619 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294470 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-isoleucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(14(21)22)16-13(20)9(7-11(18)19)15-10(17)5-6-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-1/t8-,9-,12-/m0/s1 INCHIAUX=KQEQWRCDPFVIRX-AUTRQRHGSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294470 SCANS=11620 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294472 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(13(20)21)7-11(19)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=ZSHPHUZUMUFYNH-PTRXPTGYSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294472 SCANS=11621 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294474 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)19-14(10-13-7-5-4-6-8-13)17(23)20-16(12(3)21)18(24)25/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=SBBUCLVYWQVVBB-INWMFGNUSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294474 SCANS=11622 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294476 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-threonine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)19-14(10-13-7-5-4-6-8-13)17(23)20-16(12(3)21)18(24)25/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=SBBUCLVYWQVVBB-INWMFGNUSA-N PUBMED=AP_187.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294476 SCANS=11623 59.039391 1436.22998 66.227112 1631.290039 67.512733 1345.900024 77.040024 1664.920044 83.76062 1655.579956 86.097054 46135.121094 91.054893 6142.279785 93.070587 8368.900391 102.05555 7749.180176 103.054718 27526.529297 105.070152 11254.629883 107.21434 1558.640015 119.073273 29445.320312 120.081039 338448.78125 129.68782 1666.060059 131.085587 17215.800781 132.102203 7785.52002 146.059967 45708.839844 148.112091 119566.429688 158.117508 30473.349609 164.070343 19776.490234 166.086746 2405.639893 189.007309 1554.089966 190.933823 1658.119995 191.08252 1978.47998 192.101868 551323.1875 220.096725 17371.550781 255.934708 1638.73999 259.142792 2679.300049 314.872894 1739.23999 317.852936 1719.040039 325.909027 1632.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016294478 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_187.mzML:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294478 SCANS=11624 52.70253 971.700012 55.055 6104.299805 72.081512 27919.039062 79.89489 1144.969971 81.056107 1113.560059 81.580002 1353.420044 90.977257 15506.509766 98.06044 16402.679688 98.097412 1178.810059 100.112534 6888.47998 116.070938 67730.203125 118.086411 2745.73999 133.073318 1325.670044 140.062943 1612.209961 144.101974 244871.5625 172.096878 18320.630859 197.128357 2089.090088 204.547607 1483.380005 211.399109 1386.569946 220.934814 4591.5 225.476791 1410.709961 243.170044 1746.800049 277.500427 1748.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016294480 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294480 SCANS=11625 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016294482 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294482 SCANS=11626 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016294484 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294484 SCANS=11627 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294486 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O6/c1-9(2)14(17(24)25)19-16(23)13(18-15(22)10(3)20)8-11-4-6-12(21)7-5-11/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JTBSEFRRTIBWAP-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294486 SCANS=11628 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016294488 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-6-12(2)18(25)22-16(19(26)23-17(11-24)20(27)28)9-13-10-21-15-8-5-4-7-14(13)15/h4-5,7-8,10,12,16-17,21,24H,3,6,9,11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t12?,16-,17-/m0/s1 INCHIAUX=MLPPALVRPXQBTE-XZNKJRRYSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294488 SCANS=11629 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016294490 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-valine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)11(13(20)21)15-10(17)6-8(12(18)19)14-9(16)4-5-22-3/h7-8,11H,4-6H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/p-1/t8-,11-/m0/s1 INCHIAUX=LDTISTOJHMGRFA-KWQFWETISA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294490 SCANS=11630 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294491 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294491 SCANS=11631 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294493 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294493 SCANS=11632 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294495 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294495 SCANS=11633 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294497 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-14(10-13-7-5-4-6-8-13)17(23)20-15(11-21)18(24)25/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=FVSKEIJRLQUJPU-ZRNAQANOSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294497 SCANS=11634 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294499 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294499 SCANS=11635 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294501 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294501 SCANS=11636 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294503 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294503 SCANS=11637 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294505 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)21-15(18(25)22-16(11(3)23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,24)(H,22,25)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=JNDYMPBHINSSJK-RLCCDNCMSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294505 SCANS=11638 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016294507 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)14-8(5-10(17)18)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=CLPOVLRREIAFTC-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294507 SCANS=11639 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294509 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(20-15(22)8-9-26-3)17(23)19-14(18(24)25)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=FEZGWTAKFYVUFU-HOCLYGCPSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294509 SCANS=11640 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294511 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(20-15(22)8-9-26-3)17(23)19-14(18(24)25)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=FEZGWTAKFYVUFU-HOCLYGCPSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294511 SCANS=11641 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016294513 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)20-16(11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=STQMWKGJKNFBFK-WPGHFRTFSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294513 SCANS=11642 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294515 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)20-16(11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=STQMWKGJKNFBFK-WPGHFRTFSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294515 SCANS=11643 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016294517 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294517 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294517 SCANS=11644 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294519 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294519 SCANS=11645 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294521 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294521 SCANS=11646 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294523 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-2-3-4-5-9(15)13-8(7-14)11(18)12-6-10(16)17/h8,14H,2-7H2,1H3,(H,12,18)(H,13,15)(H,16,17)/t8-/m1/s1 INCHIAUX=FAZOLIPEXYVXBD-MRVPVSSYSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294523 SCANS=11647 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016294525 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)14-8(5-10(17)18)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=CLPOVLRREIAFTC-NPPUSCPJSA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294525 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294525 SCANS=11648 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294527 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10+/m1/s1 INCHIAUX=VHZUELOBSSGTQO-SCZZXKLOSA-N PUBMED=AP_187.mzML:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294527 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294527 SCANS=11649 52.041519 1151.77002 53.126011 1116.689941 56.05032 3457.540039 67.055161 1896.400024 68.104187 1165.949951 69.358414 1203.390015 70.798973 1313.719971 72.090736 1231.27002 77.724518 1372.390015 82.065697 2755.050049 84.044998 1962.819946 84.081459 72646.148438 86.932182 1394.150024 87.044807 1395.680054 98.060417 5682.060059 100.076118 12682.969727 105.055382 2167.780029 106.127777 1358.089966 110.060577 8209.700195 112.076157 1624.25 112.112587 13967.620117 118.06546 6392.109863 127.086777 24079.150391 128.07077 96741.398438 130.065201 13312.469727 132.080933 11385.740234 142.064957 1531.52002 143.073013 1633.030029 144.080994 6517.740234 146.060165 28711.220703 153.066071 14845.339844 155.118179 3353.27002 156.10199 234532.875 159.091766 65067.570312 159.101852 1214.0 160.075378 2909.939941 166.991623 1603.22998 168.080887 2882.179932 170.060181 8034.290039 170.851379 1760.5 173.128204 2094.100098 186.091171 11125.25 188.070618 64812.660156 195.09285 2068.840088 199.107147 13343.820312 205.097122 12002.919922 213.101898 6661.72998 213.865814 1543.0 219.444275 1684.949951 227.118912 2615.790039 245.130081 32475.359375 273.122772 3454.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016294529 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294529 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294529 SCANS=11650 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294532 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294532 SCANS=11651 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294534 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294534 SCANS=11652 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294536 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-8(2)6-9(15-11(17)4-5-23-3)13(20)16-10(14(21)22)7-12(18)19/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=BDAKKGKJZOAJNK-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294536 SCANS=11653 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294538 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-serine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(15-12(18)6-9(3)4)13(19)16-11(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=NAAMCBOMGNYRDS-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294538 SCANS=11654 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016294540 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(15-12(18)6-9(3)4)13(19)16-11(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=NAAMCBOMGNYRDS-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294540 SCANS=11655 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294542 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_L-threonine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(16)4-5-9(19)14-10(7(2)17)12(20)15-11(8(3)18)13(21)22/h7-8,10-11,17-18H,4-5H2,1-3H3,(H,14,19)(H,15,20)(H,21,22)/t7-,8-,10+,11+/m1/s1 INCHIAUX=DHBBZDNWAZELDZ-HZQMYPQZSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294542 SCANS=11656 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294544 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)4-9(15-11(18)5-8(3)17)13(21)16-10(14(22)23)6-12(19)20/h7-10,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t8?,9-,10-/m0/s1 INCHIAUX=HNSUCSLKOCGXKM-AGROOBSYSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294544 SCANS=11657 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294546 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-serine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)13-8(2)11(17)14-9(7-15)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=UKFNUFJGJUVMGH-IUCAKERBSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294546 SCANS=11658 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294548 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-7(2)4-9(15)13-8(6-14)11(18)12-5-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=VMYZFKIQDYFBJF-MQWKRIRWSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294548 SCANS=11659 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016294550 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)16-12(8(3)17)13(21)15-9(14(22)23)6-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=LCJXFIRQGVECIO-CDLSRNGISA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294550 SCANS=11660 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294552 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_glycine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(18)14-10(8(3)15)12(19)13-6-9(16)17/h7-8,10,15H,4-6H2,1-3H3,(H,13,19)(H,14,18)(H,16,17)/t7?,8-,10+/m1/s1 INCHIAUX=RMURKYZVTUZHNM-VWHDNNRLSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294552 SCANS=11661 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294554 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=HHPIXIAKFWUFRJ-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294554 SCANS=11662 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294556 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=HHPIXIAKFWUFRJ-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294556 SCANS=11663 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294558 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-isoleucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(14(21)22)16-13(20)9(7-11(18)19)15-10(17)5-6-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t8-,9-,12-/m0/s1 INCHIAUX=KQEQWRCDPFVIRX-AUTRQRHGSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294558 SCANS=11664 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294560 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=JINVPVVZLAKZFM-JFGNBEQYSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294560 SCANS=11665 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016294562 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=JINVPVVZLAKZFM-JFGNBEQYSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294562 SCANS=11666 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294564 PEPMASS=299.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-histidine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O INCHI=InChI=1S/C12H18N4O5/c1-7(17)2-10(18)16-9(3-8-4-13-6-15-8)12(21)14-5-11(19)20/h4,6-7,9,17H,2-3,5H2,1H3,(H,13,15)(H,14,21)(H,16,18)(H,19,20)/t7?,9-/m0/s1 INCHIAUX=BDUYDUVVGUFFDR-NETXQHHPSA-N PUBMED=AP_187.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294564 SCANS=11667 51.921452 1082.959961 56.60321 1022.530029 61.06361 1079.680054 64.061378 1153.47998 74.576859 1321.109985 83.061028 1683.569946 83.497459 1270.52002 86.278084 1213.949951 95.060944 10352.709961 110.071671 18729.519531 112.087303 13799.280273 116.070732 3754.649902 122.071609 1807.050049 124.543053 1311.910034 136.050629 1900.280029 156.076767 17273.589844 166.288254 1213.089966 169.589661 1470.780029 182.092194 4994.939941 192.076736 5811.810059 198.185532 1258.319946 198.961029 1443.75 209.102325 1884.550049 235.081833 3183.5 235.538666 1415.550049 244.416061 1375.329956 253.093369 2402.060059 253.129242 2946.330078 259.40329 1409.839966 273.949432 1447.170044 281.124542 11710.980469 291.370056 1582.420044 299.134338 7561.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016294566 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(18(25)26)20-17(24)14(19-15(23)8-11(3)21)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=LRXYLCUZFRNLFW-VYIWWYPRSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294566 SCANS=11668 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294568 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(18(25)26)20-17(24)14(19-15(23)8-11(3)21)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=LRXYLCUZFRNLFW-VYIWWYPRSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294568 SCANS=11669 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016294570 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)19-13(9-11-5-3-2-4-6-11)16(24)20-14(22)8-7-12(18)17(25)26/h2-6,12-13H,7-9,18H2,1H3,(H,19,23)(H,25,26)(H,20,22,24)/t12-,13-/m0/s1 INCHIAUX=KDOVITNLGILNJY-STQMWFEESA-N PUBMED=AP_187.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294570 SCANS=11670 62.156559 1246.26001 68.668518 1279.599976 80.247337 1525.23999 83.674263 1680.219971 94.136429 1382.689941 116.071373 2174.419922 128.071121 2164.530029 130.065323 17915.099609 132.080902 17800.689453 142.065308 2784.189941 144.080765 2648.709961 151.096344 1811.180054 158.083847 5631.950195 159.09169 23363.470703 160.076263 2843.689941 160.112686 1651.719971 170.059479 3253.540039 176.07431 3714.800049 185.070801 31521.199219 203.081543 10194.519531 217.08136 2246.330078 229.081924 5910.709961 231.11264 69724.65625 259.108124 5553.930176 301.660431 1477.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016294572 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294572 SCANS=11671 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294574 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294574 SCANS=11672 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294576 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294576 SCANS=11673 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294577 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-methionine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-10(7-16)12(18)15-9(13(19)20)4-5-21-3/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=BKRNWJOVKOCLFV-VHSXEESVSA-N PUBMED=AP_187.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294577 SCANS=11674 61.011559 1467.01001 61.033581 1494.819946 72.081589 9335.94043 75.678818 1222.930054 92.548218 1475.099976 98.060516 8034.009766 100.112457 2977.52002 104.053253 6370.430176 116.070976 31424.990234 124.260078 1351.089966 144.101974 108733.367188 145.083466 2009.880005 150.058517 4298.370117 167.068634 1550.060059 172.096481 3827.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294580 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-8(2)13(15(23)24)19-14(22)11(5-10-6-16-7-17-10)18-12(21)4-9(3)20/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,13-/m0/s1 INCHIAUX=IGFNPOQBCFSQAC-PAJVWHMTSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294580 SCANS=11675 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016294582 PEPMASS=341.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13+/m1/s1 INCHIAUX=VJQPZZBQMWGXBM-OLZOCXBDSA-N PUBMED=AP_187.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294582 SCANS=11676 56.050381 1600.099976 61.008888 1778.76001 61.011608 18739.580078 61.574951 1188.939941 65.60685 1424.119995 83.700432 1531.819946 90.977371 4236.890137 91.688263 1314.0 93.069962 1375.800049 104.05349 1743.930054 116.07103 2190.76001 121.065163 43575.558594 126.547997 1484.140015 127.050552 1770.819946 128.070801 29217.189453 138.091019 7794.72998 146.081482 2110.320068 147.752899 1645.329956 158.253204 1362.98999 173.092804 5391.220215 176.074005 43797.148438 179.779068 1504.920044 204.958252 2915.879883 266.892609 1951.369995 293.149384 11166.0 END IONS BEGIN IONS TITLE=CCMSLIB00016294584 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=VHNPSFJPERVJMR-RGUNJIMZSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294584 SCANS=11677 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016294586 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)17-10(4-9-5-15-7-16-9)13(21)18-11(6-19)14(22)23/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b8-3+/t10-,11-/m0/s1 INCHIAUX=FRWXTUXRWBVMBH-CWPUROJRSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294586 SCANS=11678 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016294588 PEPMASS=299.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-histidine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C12H18N4O5/c1-7(17)2-10(18)14-5-11(19)16-9(12(20)21)3-8-4-13-6-15-8/h4,6-7,9,17H,2-3,5H2,1H3,(H,13,15)(H,14,18)(H,16,19)(H,20,21)/t7?,9-/m0/s1 INCHIAUX=LNQGMMDIBQXYLN-NETXQHHPSA-N PUBMED=AP_187.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294588 SCANS=11679 51.921452 1082.959961 56.60321 1022.530029 61.06361 1079.680054 64.061378 1153.47998 74.576859 1321.109985 83.061028 1683.569946 83.497459 1270.52002 86.278084 1213.949951 95.060944 10352.709961 110.071671 18729.519531 112.087303 13799.280273 116.070732 3754.649902 122.071609 1807.050049 124.543053 1311.910034 136.050629 1900.280029 156.076767 17273.589844 166.288254 1213.089966 169.589661 1470.780029 182.092194 4994.939941 192.076736 5811.810059 198.185532 1258.319946 198.961029 1443.75 209.102325 1884.550049 235.081833 3183.5 235.538666 1415.550049 244.416061 1375.329956 253.093369 2402.060059 253.129242 2946.330078 259.40329 1409.839966 273.949432 1447.170044 281.124542 11710.980469 291.370056 1582.420044 299.134338 7561.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016294590 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294590 SCANS=11680 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294592 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294592 SCANS=11681 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294594 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-histidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-11(6-19)13(21)18-10(14(22)23)4-9-5-15-7-16-9/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=JQIRONMZWJUKER-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294594 SCANS=11682 55.055069 3574.580078 70.392853 1341.890015 72.081497 9883.5 83.061043 3142.590088 85.789627 1403.400024 93.045387 3132.25 95.060753 4063.290039 98.060654 8248.480469 100.112534 4046.649902 110.071663 149737.15625 112.08728 1938.910034 116.070961 28004.470703 118.085953 1930.72998 136.05069 4370.680176 144.101944 51331.480469 146.922775 1339.150024 156.076797 178026.484375 166.061218 2550.459961 182.092209 4295.600098 213.528519 1457.369995 226.2155 9544.05957 235.119324 4228.589844 236.967178 1412.140015 262.686188 1453.319946 267.747467 1614.869995 281.125214 4393.779785 281.161102 8750.05957 302.194244 1614.780029 309.155792 4719.939941 327.166077 41472.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016294596 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-16(12-13-7-9-14(23)10-8-13)18(25)22-15(19(26)27)6-3-4-11-20/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=HDLJMGOLDMMWBO-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294596 SCANS=11683 50.242321 1175.819946 59.42503 1543.050049 72.081337 3163.0 74.84481 1400.430054 76.69207 1280.579956 84.776123 1697.099976 88.900742 1375.209961 117.058067 1858.430054 118.086487 2147.51001 130.065521 17576.810547 132.080902 39115.339844 142.065384 5877.72998 144.081039 4796.649902 146.411987 1489.670044 157.075897 3013.620117 158.084412 10028.049805 159.091705 45662.109375 160.075607 4812.819824 161.594406 1448.939941 167.060974 2208.97998 169.076843 1721.420044 170.059937 7901.779785 185.070969 58395.789062 202.873169 1709.109985 203.081497 17301.619141 231.112793 173961.40625 259.107819 22506.859375 287.14032 2404.379883 316.93692 2047.089966 392.439484 1766.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016294598 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-16(12-13-7-9-14(23)10-8-13)18(25)22-15(19(26)27)6-3-4-11-20/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=HDLJMGOLDMMWBO-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294598 SCANS=11684 51.3671 1330.349976 55.05521 1578.939941 65.302696 1198.079956 72.081512 5715.589844 78.236198 1376.449951 81.641434 1567.170044 98.060493 5926.540039 100.112488 2747.159912 105.735046 1691.47998 116.070953 22148.859375 121.014709 1513.77002 130.064972 2409.669922 132.08046 3619.01001 144.102005 68037.789062 146.060211 10292.75 159.091629 29007.929688 188.070541 33994.660156 205.097046 7974.919922 233.554855 1572.459961 358.304932 1805.26001 382.068817 1800.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294600 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-7(2)10(11(16)17)13-9(15)6-12-8(14)4-5-18-3/h7,10H,4-6H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t10-/m0/s1 INCHIAUX=UZNDVQXXWLCLGR-JTQLQIEISA-N PUBMED=AP_187.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294600 SCANS=11685 50.036701 1087.790039 53.793659 1209.140015 64.44635 1009.369995 64.736366 1174.699951 67.948196 1310.180054 69.164482 1141.02002 69.472832 1428.339966 72.081589 11119.30957 72.567383 1330.349976 84.142479 1109.449951 86.503304 1179.219971 92.554298 1770.719971 98.060707 2889.929932 100.112244 1978.52002 116.070992 40499.089844 132.19426 1290.630005 144.065536 3661.050049 144.10199 58265.761719 160.099014 6535.470215 167.22522 2080.75 172.097061 5055.009766 261.162048 7474.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016294601 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-7(2)10(11(16)17)13-9(15)6-12-8(14)4-5-18-3/h7,10H,4-6H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t10-/m0/s1 INCHIAUX=UZNDVQXXWLCLGR-JTQLQIEISA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294601 SCANS=11686 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016294603 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(16-10(18)5-8(3)17)13(21)15-9(14(22)23)6-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7-,8?,9-,12-/m0/s1 INCHIAUX=LOTFQCXYJFQALQ-QIBUCQJQSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294603 SCANS=11687 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294605 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-cysteine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)14-10(7(3)15)11(17)13-8(5-20)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=YGVWWBFFPZCBPH-WEDXCCLWSA-N PUBMED=AP_187.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294605 SCANS=11688 57.190289 1152.719971 61.01255 1216.060059 70.178436 1446.849976 72.081451 1681.339966 72.275208 1363.060059 74.061859 1412.099976 76.022369 2952.790039 77.842644 1324.920044 86.097092 14627.839844 92.552719 1414.780029 102.055458 10824.339844 103.83683 1475.01001 106.027382 1232.01001 110.381142 1502.689941 114.585007 1272.469971 127.058182 2407.419922 127.586067 1367.670044 132.102219 3291.820068 148.042725 14369.120117 158.117554 62278.871094 209.777084 1688.119995 216.105789 2247.189941 261.12735 2036.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016294607 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-glutamate (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(16-10(17)6-7-23-3)13(20)15-9(14(21)22)4-5-11(18)19/h8-9,12H,4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p-2/t9-,12-/m0/s1 INCHIAUX=ZNVXLWBZPXQLRL-CABZTGNLSA-L PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294607 SCANS=11689 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294609 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(15-11(17)8(3)16)12(18)14-9(13(19)20)5-6-21-4/h7,9-10H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=VMWXDPZMLBASRG-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294609 SCANS=11690 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016294611 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-3-6(2)9(16)12-7(5-13)10(17)11-4-8(14)15/h3,7,13H,4-5H2,1-2H3,(H,11,17)(H,12,16)(H,14,15)/b6-3+/t7-/m0/s1 INCHIAUX=WPHFJTSREVLOIS-ZAXDUSRUSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294611 SCANS=11691 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016294613 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)19-12(7-20)14(22)18-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=QQCTWOQBVIVGGG-WEBCLNCGSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294613 SCANS=11692 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016294615 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(14-9(16)4-5-20-3)11(17)13-8(6-15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=HGPHWOQLCMRUNL-WPRPVWTQSA-N PUBMED=AP_187.mzML:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294615 SCANS=11693 52.041519 1151.77002 53.126011 1116.689941 56.05032 3457.540039 67.055161 1896.400024 68.104187 1165.949951 69.358414 1203.390015 70.798973 1313.719971 72.090736 1231.27002 77.724518 1372.390015 82.065697 2755.050049 84.044998 1962.819946 84.081459 72646.148438 86.932182 1394.150024 87.044807 1395.680054 98.060417 5682.060059 100.076118 12682.969727 105.055382 2167.780029 106.127777 1358.089966 110.060577 8209.700195 112.076157 1624.25 112.112587 13967.620117 118.06546 6392.109863 127.086777 24079.150391 128.07077 96741.398438 130.065201 13312.469727 132.080933 11385.740234 142.064957 1531.52002 143.073013 1633.030029 144.080994 6517.740234 146.060165 28711.220703 153.066071 14845.339844 155.118179 3353.27002 156.10199 234532.875 159.091766 65067.570312 159.101852 1214.0 160.075378 2909.939941 166.991623 1603.22998 168.080887 2882.179932 170.060181 8034.290039 170.851379 1760.5 173.128204 2094.100098 186.091171 11125.25 188.070618 64812.660156 195.09285 2068.840088 199.107147 13343.820312 205.097122 12002.919922 213.101898 6661.72998 213.865814 1543.0 219.444275 1684.949951 227.118912 2615.790039 245.130081 32475.359375 273.122772 3454.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016294617 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-6-12(2)18(25)23-17(11-24)19(26)22-16(20(27)28)9-13-10-21-15-8-5-4-7-14(13)15/h4-5,7-8,10,12,16-17,21,24H,3,6,9,11H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)/t12?,16-,17-/m0/s1 INCHIAUX=JLNIMQOQZXCTTC-XZNKJRRYSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294617 SCANS=11694 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016294619 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294619 SCANS=11695 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294621 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294621 SCANS=11696 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294623 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294623 SCANS=11697 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294625 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-6-12(2)18(25)23-17(11-24)19(26)22-16(20(27)28)9-13-10-21-15-8-5-4-7-14(13)15/h4-5,7-8,10,12,16-17,21,24H,3,6,9,11H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)/t12?,16-,17+/m0/s1 INCHIAUX=JLNIMQOQZXCTTC-CRRZLINXSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294625 SCANS=11698 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016294627 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=XVHVCKXUWMOGEA-ZJUUUORDSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294627 SCANS=11699 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016294629 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294629 SCANS=11700 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294631 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294631 SCANS=11701 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294633 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294633 SCANS=11702 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294635 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=KFIXYSMBSHOQDK-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294635 SCANS=11703 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016294637 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(12(19)20)5-11(18)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=NHBRORWOXYFZSN-NPPUSCPJSA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294637 SCANS=11704 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294639 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14+/m0/s1 INCHIAUX=LHZOEEZGQCPVFP-UONOGXRCSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294639 SCANS=11705 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016294641 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294641 SCANS=11706 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294643 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294643 SCANS=11707 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294645 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294645 SCANS=11708 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294648 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(6-11(18)19)12(20)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t8-,9-/m0/s1 INCHIAUX=IXZUCDALXUBINC-IUCAKERBSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294648 SCANS=11709 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294649 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-9(13(23)24)5-4-7-17-14(15)16/h3,6,9-10,20H,2,4-5,7-8H2,1H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/b6-3+/t9-,10-/m0/s1 INCHIAUX=KBTZXRFXMQNWKM-YEXVBOHQSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294649 SCANS=11710 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294651 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-CNSWMUILSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294651 SCANS=11711 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294654 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-CNSWMUILSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294654 SCANS=11712 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016294656 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h3-4,7,13H,2,5-6H2,1H3,(H,11,17)(H,12,14)(H,15,16)/b4-3+/t7-/m0/s1 INCHIAUX=WEZBGKGIQUGANA-SDLBARTOSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294656 SCANS=11713 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016294658 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)18-13(8-11-4-6-12(21)7-5-11)16(23)19-14(9-20)17(24)25/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/b10-3+/t13-,14-/m0/s1 INCHIAUX=ZWGMYCYENBPGGA-POIIIUBBSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294658 SCANS=11714 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016294659 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)18-10-16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=IRNCEWMAULGNIQ-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294659 SCANS=11715 65.128822 1119.589966 78.362137 1501.150024 85.567963 1258.48999 100.076118 8622.269531 101.060219 6368.359863 103.054451 3129.959961 110.295418 1558.97998 118.08654 15587.280273 118.094162 2323.919922 119.073036 4487.700195 120.0811 44044.019531 131.085602 1513.75 146.060104 5911.399902 148.112228 16897.800781 164.070908 1874.180054 192.101959 71345.84375 193.279129 1754.069946 204.870193 1358.209961 272.518372 1539.780029 341.988617 1629.380005 347.708984 1600.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016294662 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)18-10-16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=IRNCEWMAULGNIQ-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294662 SCANS=11716 52.75703 1150.339966 52.759918 1322.550049 56.830471 1138.97998 65.784309 1250.25 65.974289 1525.670044 72.081467 3887.600098 103.054787 2810.47998 119.072937 3347.139893 120.081039 43326.089844 123.414368 1329.680054 131.086395 1703.050049 146.060181 4524.540039 148.112167 16293.379883 150.826309 1277.280029 164.072464 1840.219971 164.336761 1371.599976 192.101883 81478.203125 220.09816 2403.52002 275.457672 1389.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016294663 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)18-10-16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=IRNCEWMAULGNIQ-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294663 SCANS=11717 53.66391 1343.0 55.054981 1840.160034 56.789398 1507.550049 57.490398 1241.920044 60.51347 1336.98999 60.925442 1399.810059 70.267517 1468.640015 71.962608 1303.48999 72.08152 12371.660156 81.043472 1293.280029 98.060532 9725.820312 100.112503 3975.570068 110.776199 1340.540039 116.070976 43209.738281 120.081093 20781.710938 124.667198 1454.589966 142.600601 1512.199951 144.10199 125018.820312 144.159851 1519.369995 166.086761 4911.779785 172.096695 5335.990234 180.2659 1424.560059 245.779297 1598.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294666 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294666 SCANS=11718 51.898319 1091.810059 54.14315 1307.949951 56.671089 1276.819946 56.790661 1257.560059 62.32851 1489.189941 69.920021 1422.839966 71.063507 1249.329956 74.606689 1234.02002 77.722237 1253.849976 82.237999 1285.530029 92.547501 2051.25 103.054916 3471.639893 105.070374 2889.790039 119.073273 4212.27002 120.0811 47634.660156 131.085968 2883.620117 133.856003 1300.449951 146.060425 8139.72998 148.11232 20234.509766 164.070908 3753.040039 176.073761 1821.719971 187.591309 1380.349976 192.101944 78005.046875 207.359482 1753.099976 307.130341 6040.200195 325.198608 2387.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016294667 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-tryptophan (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294667 SCANS=11719 51.3671 1330.349976 55.05521 1578.939941 65.302696 1198.079956 72.081512 5715.589844 78.236198 1376.449951 81.641434 1567.170044 98.060493 5926.540039 100.112488 2747.159912 105.735046 1691.47998 116.070953 22148.859375 121.014709 1513.77002 130.064972 2409.669922 132.08046 3619.01001 144.102005 68037.789062 146.060211 10292.75 159.091629 29007.929688 188.070541 33994.660156 205.097046 7974.919922 233.554855 1572.459961 358.304932 1805.26001 382.068817 1800.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294669 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)20-15(11-21)17(23)19-14(18(24)25)10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=REGDXGIZVIMLPY-ZRNAQANOSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294669 SCANS=11720 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294671 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-8(3-4-23-2)12(20)15-9(13(21)22)6-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=YNMDEIIJGMOICJ-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294671 SCANS=11721 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016294673 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-arginine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](C)C(=O)O)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-8(20)5-6-11(21)19(14(16)17)7-3-4-10(15)12(22)18-9(2)13(23)24/h9-10H,3-7,15H2,1-2H3,(H3,16,17)(H,18,22)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=BAVONIOHXZZFON-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294673 SCANS=11722 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294675 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)16-10(7-17)13(21)15-9(14(22)23)5-6-11(18)19/h8-10,17H,3-7H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t8?,9-,10+/m0/s1 INCHIAUX=PBRFYVTXZHOGIR-CBMCFHRWSA-L PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294675 SCANS=11723 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294677 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)19-14(9-12-5-7-13(22)8-6-12)17(24)20-15(10-21)18(25)26/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=SKPCPHFZYXNRAK-CNSWMUILSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294677 SCANS=11724 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294679 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)19-14(9-12-5-7-13(22)8-6-12)17(24)20-15(10-21)18(25)26/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=SKPCPHFZYXNRAK-CNSWMUILSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294679 SCANS=11725 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016294681 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_glycine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-7(2)10(11(17)12-6-9(15)16)13-8(14)4-5-18-3/h7,10H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=GTQGBGQHSJVWAK-JTQLQIEISA-N PUBMED=AP_187.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294681 SCANS=11726 50.036701 1087.790039 53.793659 1209.140015 64.44635 1009.369995 64.736366 1174.699951 67.948196 1310.180054 69.164482 1141.02002 69.472832 1428.339966 72.081589 11119.30957 72.567383 1330.349976 84.142479 1109.449951 86.503304 1179.219971 92.554298 1770.719971 98.060707 2889.929932 100.112244 1978.52002 116.070992 40499.089844 132.19426 1290.630005 144.065536 3661.050049 144.10199 58265.761719 160.099014 6535.470215 167.22522 2080.75 172.097061 5055.009766 261.162048 7474.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016294683 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-7(2)10(11(17)12-6-9(15)16)13-8(14)4-5-18-3/h7,10H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=GTQGBGQHSJVWAK-JTQLQIEISA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294683 SCANS=11727 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016294685 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-8(3-4-23-2)12(20)15-9(13(21)22)6-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9+/m1/s1 INCHIAUX=YNMDEIIJGMOICJ-ASODMVGOSA-N PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294685 SCANS=11728 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016294687 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)21-12(2)18(25)22-16(19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=JBYSVXOEUCPRSR-LRDDRELGSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294687 SCANS=11729 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016294689 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_glycine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)4-8(15)13-10(7(3)14)11(18)12-5-9(16)17/h6-7,10,14H,4-5H2,1-3H3,(H,12,18)(H,13,15)(H,16,17)/t7-,10+/m1/s1 INCHIAUX=HDWHSDNBMWGSBZ-XCBNKYQSSA-N PUBMED=AP_187.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294689 SCANS=11730 50.036701 1087.790039 53.793659 1209.140015 64.44635 1009.369995 64.736366 1174.699951 67.948196 1310.180054 69.164482 1141.02002 69.472832 1428.339966 72.081589 11119.30957 72.567383 1330.349976 84.142479 1109.449951 86.503304 1179.219971 92.554298 1770.719971 98.060707 2889.929932 100.112244 1978.52002 116.070992 40499.089844 132.19426 1290.630005 144.065536 3661.050049 144.10199 58265.761719 160.099014 6535.470215 167.22522 2080.75 172.097061 5055.009766 261.162048 7474.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016294691 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)4-8(15)13-10(7(3)14)11(18)12-5-9(16)17/h6-7,10,14H,4-5H2,1-3H3,(H,12,18)(H,13,15)(H,16,17)/t7-,10+/m1/s1 INCHIAUX=HDWHSDNBMWGSBZ-XCBNKYQSSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294691 SCANS=11731 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016294694 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-7(5-21)10(17)13-6(11(18)19)4-9(15)16/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=YLPFXGKMUMCQJJ-BQBZGAKWSA-N PUBMED=AP_187.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294694 SCANS=11732 52.471451 1312.170044 56.05027 2040.880005 63.417229 1285.790039 67.160027 1147.26001 70.664383 1433.640015 76.022148 3633.699951 82.029129 1631.930054 84.040207 2174.409912 84.045082 31934.140625 84.630692 1301.930054 89.63427 1270.660034 105.000526 1745.300049 114.037659 2585.060059 122.027267 11403.69043 128.070877 13704.679688 130.049942 35017.53125 142.032135 41544.640625 148.042862 2060.48999 156.065948 3652.179932 170.026672 4123.810059 174.076172 4316.209961 188.037628 43655.398438 202.071091 13055.0 259.075958 2391.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016294696 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h3-4,7,13H,2,5-6H2,1H3,(H,11,17)(H,12,14)(H,15,16)/b4-3+/t7-/m1/s1 INCHIAUX=WEZBGKGIQUGANA-KGGZQZJCSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294696 SCANS=11733 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016294698 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)8(5)16)12(18)15-10(7(3)4)13(19)20/h6-7,9-10H,1-5H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FYWSCGLUZXLSIL-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294698 SCANS=11734 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016294700 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)8(5)16)12(18)15-10(7(3)4)13(19)20/h6-7,9-10H,1-5H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FYWSCGLUZXLSIL-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294700 SCANS=11735 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016294702 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-8(20)5-6-11(21)18-9(2)12(22)19-14(16)17-7-3-4-10(15)13(23)24/h9-10H,3-7,15H2,1-2H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10-/m0/s1 INCHIAUX=YJYHTVNLJJDCPA-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294702 SCANS=11736 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294704 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-valine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-6(2)11(13(21)22)15-10(18)5-8(12(19)20)14-9(17)4-7(3)16/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t7?,8-,11-/m0/s1 INCHIAUX=NRNNGOBUHIRMSK-ZEMFGHSESA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294704 SCANS=11737 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294706 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)17-12(15(23)16-8-14(21)22)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,23)(H,17,20)(H,21,22)/t9?,12-/m0/s1 INCHIAUX=XNXZTQLMKKJTDG-ACGXKRRESA-N PUBMED=AP_187.mzML:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294706 SCANS=11738 51.898319 1091.810059 54.14315 1307.949951 56.671089 1276.819946 56.790661 1257.560059 62.32851 1489.189941 69.920021 1422.839966 71.063507 1249.329956 74.606689 1234.02002 77.722237 1253.849976 82.237999 1285.530029 92.547501 2051.25 103.054916 3471.639893 105.070374 2889.790039 119.073273 4212.27002 120.0811 47634.660156 131.085968 2883.620117 133.856003 1300.449951 146.060425 8139.72998 148.11232 20234.509766 164.070908 3753.040039 176.073761 1821.719971 187.591309 1380.349976 192.101944 78005.046875 207.359482 1753.099976 307.130341 6040.200195 325.198608 2387.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016294708 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294708 SCANS=11739 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294710 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294710 SCANS=11740 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294712 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294712 SCANS=11741 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294714 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tyrosine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-10(20)3-8-15(22)19-14(16(23)18-11(2)17(24)25)9-12-4-6-13(21)7-5-12/h4-7,11,14,21H,3,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/t11-,14-/m0/s1 INCHIAUX=KLEZBILKDATXCX-FZMZJTMJSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294714 SCANS=11742 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016294716 PEPMASS=353.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(16(24)25)18-15(23)12(17-14(22)9(2)20)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=PFZCVQRMERPJAL-JCOFBHIZSA-N PUBMED=AP_187.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294716 SCANS=11743 50.363831 1297.319946 52.030819 1327.380005 52.776218 1221.859985 54.060242 1218.800049 55.05513 1745.5 56.904148 1162.329956 58.013062 1400.709961 64.043839 1250.189941 72.078087 1486.76001 72.081421 8588.429688 72.785583 1353.569946 74.162354 1352.300049 76.12075 1343.439941 82.32148 1539.300049 91.054764 1783.099976 92.547638 2413.550049 92.970947 1667.02002 93.070297 2668.709961 93.510094 1438.930054 98.060478 6946.819824 100.112579 2875.129883 103.054832 7836.27002 105.070168 2040.380005 115.321381 1422.48999 116.070976 29424.949219 119.049408 2066.620117 119.073151 7048.560059 120.081093 93667.15625 126.445198 1439.339966 131.085876 4230.359863 133.571747 1417.400024 136.075806 20626.099609 144.10199 96962.007812 146.060226 14708.80957 148.112 31843.25 164.07077 5192.149902 165.054993 2528.080078 172.096893 2980.719971 182.081238 5117.209961 192.101913 131493.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016294718 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-isoleucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)[O-])C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(14(22)23)16-11(19)6-9(13(20)21)15-10(18)5-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t7-,8?,9-,12-/m0/s1 INCHIAUX=GHAJHGAYLHTHPP-QIBUCQJQSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294718 SCANS=11744 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294720 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=CYESDESMFKLRMN-GJZGRUSLSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294720 SCANS=11745 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294722 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=CYESDESMFKLRMN-GJZGRUSLSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294722 SCANS=11746 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016294724 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-isoleucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)CCOC)C(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(14(21)22)16-11(18)7-9(13(19)20)15-10(17)5-6-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t8-,9-,12-/m0/s1 INCHIAUX=CJOOFEQTSWWFTK-AUTRQRHGSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294724 SCANS=11747 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294726 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)15-10(8(3)16)12(18)14-9(13(19)20)5-6-21-4/h8-10,16H,1,5-6H2,2-4H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=JHLZNHNOTIGBTP-UTLUCORTSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294726 SCANS=11748 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016294728 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-threonine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)9(15)11-4-7(14)12-8(6(3)13)10(16)17/h6,8,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,8+/m1/s1 INCHIAUX=NSBGQKGOOUBQOD-SVRRBLITSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294728 SCANS=11749 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016294730 PEPMASS=305.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-cysteine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6S/c1-5(2)9(15)13-6(10(16)17)3-8(14)12-7(4-20)11(18)19/h6-7,20H,1,3-4H2,2H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=WMYFQFYWHJBPEF-BQBZGAKWSA-M PUBMED=AP_187.mzML:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294730 SCANS=11750 51.502029 1004.309998 51.605141 1176.359985 53.867378 1046.050049 67.255501 1319.099976 71.254333 1355.819946 72.081482 5500.660156 74.006767 3593.600098 76.022163 1669.469971 84.045067 24567.589844 84.08149 6208.160156 86.990578 1664.02002 88.040123 1807.589966 90.976967 2727.179932 94.663857 1350.819946 98.060707 2637.100098 102.12825 1829.650024 105.000847 5449.100098 107.241791 1294.790039 108.939461 1430.280029 114.018913 2626.409912 116.071098 11114.169922 118.086159 3164.47998 122.027046 4726.27002 128.07074 1990.349976 133.031952 3032.879883 140.016983 1951.069946 141.347183 1453.140015 142.032425 3923.429932 142.049774 1744.339966 144.102127 17271.589844 148.042694 28746.509766 160.060135 2355.149902 170.117935 4669.810059 177.022141 2827.040039 181.060272 3329.889893 185.037964 4762.689941 187.052643 2502.820068 194.048203 43212.261719 199.072495 1480.52002 207.317749 1790.959961 231.043045 6544.970215 241.135223 1671.800049 242.029327 1366.910034 259.073822 4642.879883 259.128662 3088.77002 305.080536 3788.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016294732 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(6-11(18)19)12(20)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=IXZUCDALXUBINC-IUCAKERBSA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294732 SCANS=11751 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294734 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-10(8-17)13(21)16-9(14(22)23)6-7-12(19)20/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t9-,10-/m0/s1 INCHIAUX=RLFXUMXYKOGVMA-UWVGGRQHSA-L PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294734 SCANS=11752 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294736 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16+/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QRYIVNKSSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294736 SCANS=11753 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016294738 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=YPHJTNHEXWANIB-QXXIUIOUSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294738 SCANS=11754 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294740 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=YPHJTNHEXWANIB-QXXIUIOUSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294740 SCANS=11755 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294742 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-serine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-9(4-5-21-3)12(18)15-10(7-16)13(19)20/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=XPPAMFBBFAZUNF-ZJUUUORDSA-N PUBMED=AP_187.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294742 SCANS=11756 61.011559 1467.01001 61.033581 1494.819946 72.081589 9335.94043 75.678818 1222.930054 92.548218 1475.099976 98.060516 8034.009766 100.112457 2977.52002 104.053253 6370.430176 116.070976 31424.990234 124.260078 1351.089966 144.101974 108733.367188 145.083466 2009.880005 150.058517 4298.370117 167.068634 1550.060059 172.096481 3827.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294744 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(23)19-14(17(24)18-10-15(21)22)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11?,14-/m0/s1 INCHIAUX=JFMFZAXYRGUDSK-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294744 SCANS=11757 65.128822 1119.589966 78.362137 1501.150024 85.567963 1258.48999 100.076118 8622.269531 101.060219 6368.359863 103.054451 3129.959961 110.295418 1558.97998 118.08654 15587.280273 118.094162 2323.919922 119.073036 4487.700195 120.0811 44044.019531 131.085602 1513.75 146.060104 5911.399902 148.112228 16897.800781 164.070908 1874.180054 192.101959 71345.84375 193.279129 1754.069946 204.870193 1358.209961 272.518372 1539.780029 341.988617 1629.380005 347.708984 1600.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016294746 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(23)19-14(17(24)18-10-15(21)22)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11?,14-/m0/s1 INCHIAUX=JFMFZAXYRGUDSK-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294746 SCANS=11758 52.75703 1150.339966 52.759918 1322.550049 56.830471 1138.97998 65.784309 1250.25 65.974289 1525.670044 72.081467 3887.600098 103.054787 2810.47998 119.072937 3347.139893 120.081039 43326.089844 123.414368 1329.680054 131.086395 1703.050049 146.060181 4524.540039 148.112167 16293.379883 150.826309 1277.280029 164.072464 1840.219971 164.336761 1371.599976 192.101883 81478.203125 220.09816 2403.52002 275.457672 1389.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016294748 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(23)19-14(17(24)18-10-15(21)22)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11?,14-/m0/s1 INCHIAUX=JFMFZAXYRGUDSK-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294748 SCANS=11759 53.66391 1343.0 55.054981 1840.160034 56.789398 1507.550049 57.490398 1241.920044 60.51347 1336.98999 60.925442 1399.810059 70.267517 1468.640015 71.962608 1303.48999 72.08152 12371.660156 81.043472 1293.280029 98.060532 9725.820312 100.112503 3975.570068 110.776199 1340.540039 116.070976 43209.738281 120.081093 20781.710938 124.667198 1454.589966 142.600601 1512.199951 144.10199 125018.820312 144.159851 1519.369995 166.086761 4911.779785 172.096695 5335.990234 180.2659 1424.560059 245.779297 1598.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294750 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-10(7-17)13(21)16-9(14(22)23)4-5-12(19)20/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t8?,9-,10-/m0/s1 INCHIAUX=WARIMJJQYUFEQH-AGROOBSYSA-L PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294750 SCANS=11760 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294752 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(17(23)24)19-16(22)13(18-15(21)11(3)20)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=WBBHZPOGGYMEMG-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294752 SCANS=11761 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016294754 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294754 SCANS=11762 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294756 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294756 SCANS=11763 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294758 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294758 SCANS=11764 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294760 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)22-16(12-13-7-9-14(23)10-8-13)18(25)21-11-4-3-6-15(20)19(26)27/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=SPUPLKRBQGKFEG-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294760 SCANS=11765 50.242321 1175.819946 59.42503 1543.050049 72.081337 3163.0 74.84481 1400.430054 76.69207 1280.579956 84.776123 1697.099976 88.900742 1375.209961 117.058067 1858.430054 118.086487 2147.51001 130.065521 17576.810547 132.080902 39115.339844 142.065384 5877.72998 144.081039 4796.649902 146.411987 1489.670044 157.075897 3013.620117 158.084412 10028.049805 159.091705 45662.109375 160.075607 4812.819824 161.594406 1448.939941 167.060974 2208.97998 169.076843 1721.420044 170.059937 7901.779785 185.070969 58395.789062 202.873169 1709.109985 203.081497 17301.619141 231.112793 173961.40625 259.107819 22506.859375 287.14032 2404.379883 316.93692 2047.089966 392.439484 1766.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016294762 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)22-16(12-13-7-9-14(23)10-8-13)18(25)21-11-4-3-6-15(20)19(26)27/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=SPUPLKRBQGKFEG-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294762 SCANS=11766 51.3671 1330.349976 55.05521 1578.939941 65.302696 1198.079956 72.081512 5715.589844 78.236198 1376.449951 81.641434 1567.170044 98.060493 5926.540039 100.112488 2747.159912 105.735046 1691.47998 116.070953 22148.859375 121.014709 1513.77002 130.064972 2409.669922 132.08046 3619.01001 144.102005 68037.789062 146.060211 10292.75 159.091629 29007.929688 188.070541 33994.660156 205.097046 7974.919922 233.554855 1572.459961 358.304932 1805.26001 382.068817 1800.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294764 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-histidine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H20N4O5/c1-7(2)12(20)17-10(4-9-5-15-6-16-9)13(21)18-11(8(3)19)14(22)23/h5-6,8,10-11,19H,1,4H2,2-3H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t8-,10+,11+/m1/s1 INCHIAUX=SZNGSQNGNGAHRD-MIMYLULJSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294764 SCANS=11767 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016294766 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=POWNVYIBJOGJPV-CIZBPJNJSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294766 SCANS=11768 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294769 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=POWNVYIBJOGJPV-CIZBPJNJSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294769 SCANS=11769 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294771 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=PQRCENBUEQHKLU-WOKDRWNGSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294771 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294771 SCANS=11770 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016294773 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294773 SCANS=11771 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016294775 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294775 SCANS=11772 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016294777 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294777 SCANS=11773 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294779 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-WOKDRWNGSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294779 SCANS=11774 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016294781 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(19)15-9(13(20)21)6-10(18)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t7?,8-,9+,11+/m1/s1 INCHIAUX=QOUVXJOWKDOIDB-VDXOJMHISA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294781 SCANS=11775 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294783 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-threonine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)13-7-10(17)14-11(8(2)15)12(18)19/h8,11,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,11+/m1/s1 INCHIAUX=JTAGSTKPTUZZIG-KCJUWKMLSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294783 SCANS=11776 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294785 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-valine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)32-28(23(2)3)29(35)31-26(30(36)37)22-24-18-20-25(33)21-19-24/h18-21,23,26,28,33H,4-17,22H2,1-3H3,(H,31,35)(H,32,34)(H,36,37)/t26-,28-/m0/s1 INCHIAUX=ZNFRHTPGAIKMFO-XCZPVHLTSA-N PUBMED=AP_187.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294785 SCANS=11777 54.09885 1671.530029 56.704369 1332.47998 67.909019 1701.310059 77.870003 1685.589966 81.070732 3784.51001 84.08149 14329.620117 92.547447 3522.389893 93.07048 3972.550049 95.086113 4648.990234 105.070389 3570.219971 107.086014 3630.27002 109.101639 4017.040039 119.085953 2079.290039 121.101486 2839.629883 129.102585 2559.01001 130.085739 2053.780029 131.085968 4243.410156 133.101089 4552.490234 135.116135 3189.47998 143.0858 2969.5 145.101089 7406.870117 147.115936 3469.26001 149.132523 2113.860107 155.084976 1853.469971 157.101044 2877.209961 159.116867 8296.19043 161.132919 3505.939941 161.59874 1934.719971 183.117477 2002.0 187.149139 2350.340088 199.148361 6201.209961 201.165741 2497.0 211.147766 3960.629883 213.164169 3444.850098 215.180893 2449.389893 227.178574 3006.320068 229.158981 2050.580078 230.400894 2232.98999 239.178665 2228.840088 253.195816 2495.889893 255.211639 2340.850098 286.364899 2152.73999 309.258331 8142.910156 319.242523 4974.290039 337.250763 4227.620117 366.889587 2126.73999 427.835876 1900.119995 465.345154 2781.51001 483.35791 5955.419922 501.369354 13616.200195 519.379089 66330.46875 519.456055 3734.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016294787 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-valine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C30H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)32-28(23(2)3)29(35)31-26(30(36)37)22-24-18-20-25(33)21-19-24/h18-21,23,26,28,33H,4-17,22H2,1-3H3,(H,31,35)(H,32,34)(H,36,37)/t26-,28-/m0/s1 INCHIAUX=ZNFRHTPGAIKMFO-XCZPVHLTSA-N PUBMED=AP_187.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294787 SCANS=11778 55.06654 1582.280029 57.426041 1548.849976 60.426861 1510.099976 84.081467 14983.450195 93.070824 2105.360107 95.085716 3039.209961 102.57592 1751.949951 105.070473 2479.659912 107.086021 2954.929932 112.051521 1980.369995 114.483673 1683.160034 129.101883 1944.77002 130.0867 3633.120117 133.101395 2380.780029 135.116882 1949.219971 143.085754 3236.939941 145.101044 4247.799805 147.115143 2822.52002 151.736221 1838.119995 159.117035 4489.660156 169.101654 2407.899902 185.132614 2027.469971 199.147842 2682.189941 201.164154 2392.090088 211.147812 3697.409912 213.163177 2671.030029 253.195633 3674.679932 255.210327 4207.419922 289.476807 1831.050049 289.632355 2022.98999 309.222198 2071.159912 309.257416 5190.140137 319.239838 4155.540039 337.254059 4589.100098 355.26001 2502.070068 438.334503 5194.640137 456.346375 8804.509766 483.358093 8932.740234 501.369476 21335.810547 519.379456 38235.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016294789 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(13(20)21)6-11(19)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=VNXNPZTVGJHDGY-CDLSRNGISA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294789 SCANS=11779 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294791 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N5O5/c1-7(2)11(21)19-14(16)17-6-4-5-9(15)12(22)18-10(8(3)20)13(23)24/h8-10,20H,1,4-6,15H2,2-3H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/t8-,9+,10+/m1/s1 INCHIAUX=HHJMXFIEBRXXJJ-UTLUCORTSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294791 SCANS=11780 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294793 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(19-15(21)11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=ILPBJUZFNDNZQK-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294793 SCANS=11781 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016294795 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294795 SCANS=11782 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294797 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294797 SCANS=11783 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294799 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294799 SCANS=11784 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294801 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294801 SCANS=11785 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294803 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294803 SCANS=11786 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294805 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294805 SCANS=11787 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294807 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-9(2)13(19-12(20)4-5-24-3)14(21)18-11(15(22)23)6-10-7-16-8-17-10/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=IRWNIGBJVUUIKI-AAEUAGOBSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294807 SCANS=11788 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016294809 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294809 SCANS=11789 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294811 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294811 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294811 SCANS=11790 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294813 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294813 SCANS=11791 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294815 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294815 SCANS=11792 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294817 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294817 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294817 SCANS=11793 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294819 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294819 SCANS=11794 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294821 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-threonine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)7(3)4)12(18)15-10(8(5)16)13(19)20/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=UZSZFWGQUZAQQU-UTLUCORTSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294821 SCANS=11795 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016294823 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-threonine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)7(3)4)12(18)15-10(8(5)16)13(19)20/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=UZSZFWGQUZAQQU-UTLUCORTSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294823 SCANS=11796 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016294825 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-4-7(2)10(16)12-5-9(15)13-8(6-14)11(17)18/h7-8,14H,3-6H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=CFJBKXYRSIVITP-MQWKRIRWSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294825 SCANS=11797 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016294827 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-WEDXCCLWSA-N PUBMED=AP_187.mzML:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294827 SCANS=11798 52.041519 1151.77002 53.126011 1116.689941 56.05032 3457.540039 67.055161 1896.400024 68.104187 1165.949951 69.358414 1203.390015 70.798973 1313.719971 72.090736 1231.27002 77.724518 1372.390015 82.065697 2755.050049 84.044998 1962.819946 84.081459 72646.148438 86.932182 1394.150024 87.044807 1395.680054 98.060417 5682.060059 100.076118 12682.969727 105.055382 2167.780029 106.127777 1358.089966 110.060577 8209.700195 112.076157 1624.25 112.112587 13967.620117 118.06546 6392.109863 127.086777 24079.150391 128.07077 96741.398438 130.065201 13312.469727 132.080933 11385.740234 142.064957 1531.52002 143.073013 1633.030029 144.080994 6517.740234 146.060165 28711.220703 153.066071 14845.339844 155.118179 3353.27002 156.10199 234532.875 159.091766 65067.570312 159.101852 1214.0 160.075378 2909.939941 166.991623 1603.22998 168.080887 2882.179932 170.060181 8034.290039 170.851379 1760.5 173.128204 2094.100098 186.091171 11125.25 188.070618 64812.660156 195.09285 2068.840088 199.107147 13343.820312 205.097122 12002.919922 213.101898 6661.72998 213.865814 1543.0 219.444275 1684.949951 227.118912 2615.790039 245.130081 32475.359375 273.122772 3454.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016294829 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-threonine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-WEDXCCLWSA-N PUBMED=AP_187.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294829 SCANS=11799 53.985661 1031.380005 54.13699 1175.859985 69.07045 2342.25 70.066002 1548.199951 74.024544 2355.300049 77.002037 1240.780029 86.09697 6561.450195 91.288841 1176.180054 102.055458 8373.490234 110.632759 1247.800049 112.076576 1396.199951 116.070747 6775.049805 130.086136 5925.120117 132.065826 3075.25 142.086533 1430.160034 148.042511 4226.75 158.11763 56640.308594 161.060028 3811.590088 199.10881 1549.209961 273.100311 3856.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016294831 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294831 SCANS=11800 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016294833 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294833 SCANS=11801 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016294835 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294835 SCANS=11802 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294837 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=DGMDSOCJUXXXDX-IYZHVSIOSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294837 SCANS=11803 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016294839 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=DGMDSOCJUXXXDX-IYZHVSIOSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294839 SCANS=11804 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016294841 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-serine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=KISDJTHYZGZXMG-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294841 SCANS=11805 51.3671 1330.349976 55.05521 1578.939941 65.302696 1198.079956 72.081512 5715.589844 78.236198 1376.449951 81.641434 1567.170044 98.060493 5926.540039 100.112488 2747.159912 105.735046 1691.47998 116.070953 22148.859375 121.014709 1513.77002 130.064972 2409.669922 132.08046 3619.01001 144.102005 68037.789062 146.060211 10292.75 159.091629 29007.929688 188.070541 33994.660156 205.097046 7974.919922 233.554855 1572.459961 358.304932 1805.26001 382.068817 1800.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294843 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-11(5-10-6-16-8-17-10)14(22)19-12(7-20)15(23)24/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=OVRYKOWGXUFAQY-WEBCLNCGSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294843 SCANS=11806 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016294845 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294845 SCANS=11807 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016294847 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294847 SCANS=11808 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016294849 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294849 SCANS=11809 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016294851 PEPMASS=299.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-histidine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O INCHI=InChI=1S/C12H18N4O5/c1-21-3-2-10(17)16-9(4-8-5-13-7-15-8)12(20)14-6-11(18)19/h5,7,9H,2-4,6H2,1H3,(H,13,15)(H,14,20)(H,16,17)(H,18,19)/t9-/m0/s1 INCHIAUX=HVBAUUIQMYTXTA-VIFPVBQESA-N PUBMED=AP_187.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294851 SCANS=11810 51.921452 1082.959961 56.60321 1022.530029 61.06361 1079.680054 64.061378 1153.47998 74.576859 1321.109985 83.061028 1683.569946 83.497459 1270.52002 86.278084 1213.949951 95.060944 10352.709961 110.071671 18729.519531 112.087303 13799.280273 116.070732 3754.649902 122.071609 1807.050049 124.543053 1311.910034 136.050629 1900.280029 156.076767 17273.589844 166.288254 1213.089966 169.589661 1470.780029 182.092194 4994.939941 192.076736 5811.810059 198.185532 1258.319946 198.961029 1443.75 209.102325 1884.550049 235.081833 3183.5 235.538666 1415.550049 244.416061 1375.329956 253.093369 2402.060059 253.129242 2946.330078 259.40329 1409.839966 273.949432 1447.170044 281.124542 11710.980469 291.370056 1582.420044 299.134338 7561.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016294853 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_187.mzML:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294853 SCANS=11811 51.898319 1091.810059 54.14315 1307.949951 56.671089 1276.819946 56.790661 1257.560059 62.32851 1489.189941 69.920021 1422.839966 71.063507 1249.329956 74.606689 1234.02002 77.722237 1253.849976 82.237999 1285.530029 92.547501 2051.25 103.054916 3471.639893 105.070374 2889.790039 119.073273 4212.27002 120.0811 47634.660156 131.085968 2883.620117 133.856003 1300.449951 146.060425 8139.72998 148.11232 20234.509766 164.070908 3753.040039 176.073761 1821.719971 187.591309 1380.349976 192.101944 78005.046875 207.359482 1753.099976 307.130341 6040.200195 325.198608 2387.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016294855 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-10(8-17)13(21)16-9(14(22)23)6-7-12(19)20/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t9-,10+/m0/s1 INCHIAUX=RLFXUMXYKOGVMA-VHSXEESVSA-L PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294855 SCANS=11812 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294857 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)15-5-3-4-10(15)12(18)14-9(7-16)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FGILRVCDJBOHSA-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294857 SCANS=11813 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016294859 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(19)16-9-13(18)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=BXKNAXPTGOHKJJ-LBPRGKRZSA-N PUBMED=AP_187.mzML:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294859 SCANS=11814 52.65205 1286.150024 56.050171 4085.419922 61.07193 1473.180054 67.054863 1943.540039 78.071533 1573.719971 82.066078 3527.76001 84.044937 3208.719971 84.081451 96798.726562 87.044563 2360.02002 90.055634 2661.810059 98.060547 4848.930176 100.076157 16827.460938 104.070976 1384.52002 110.060333 11408.959961 112.075531 2991.280029 112.112534 14530.759766 115.054337 2258.5 118.065369 11464.660156 127.077759 2547.909912 127.086777 35009.910156 127.096138 1825.650024 128.07077 123483.742188 130.065231 34410.019531 132.080948 23116.259766 142.065155 4957.759766 143.073456 1438.670044 144.080612 11559.660156 146.048553 3332.110107 146.060043 54328.449219 150.445694 1355.790039 153.065979 19810.890625 155.117996 4150.620117 156.101959 315634.03125 159.091705 127203.226562 160.075638 3937.360107 161.059601 2577.409912 161.419281 1559.109985 168.080673 3987.709961 170.060165 17838.929688 173.092606 2435.830078 173.128998 1837.920044 186.091446 5340.649902 187.086472 5507.390137 188.070602 121298.257812 195.091507 1918.280029 196.076019 2907.169922 199.108078 17869.640625 205.097229 23944.980469 213.101624 12069.969727 227.118042 4539.169922 233.696594 1604.660034 245.12941 61311.199219 255.111694 1947.26001 273.123474 4521.830078 291.134003 4896.819824 300.190491 1708.0 END IONS BEGIN IONS TITLE=CCMSLIB00016294861 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-serine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-9(4-5-21-3)12(18)15-10(7-16)13(19)20/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=XPPAMFBBFAZUNF-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294861 SCANS=11815 61.011559 1467.01001 61.033581 1494.819946 72.081589 9335.94043 75.678818 1222.930054 92.548218 1475.099976 98.060516 8034.009766 100.112457 2977.52002 104.053253 6370.430176 116.070976 31424.990234 124.260078 1351.089966 144.101974 108733.367188 145.083466 2009.880005 150.058517 4298.370117 167.068634 1550.060059 172.096481 3827.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294863 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294863 SCANS=11816 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294865 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294865 SCANS=11817 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294867 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294867 SCANS=11818 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294869 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10+/m1/s1 INCHIAUX=GVBSDQLAATXTIO-VWHDNNRLSA-N PUBMED=AP_187.mzML:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294869 SCANS=11819 52.041519 1151.77002 53.126011 1116.689941 56.05032 3457.540039 67.055161 1896.400024 68.104187 1165.949951 69.358414 1203.390015 70.798973 1313.719971 72.090736 1231.27002 77.724518 1372.390015 82.065697 2755.050049 84.044998 1962.819946 84.081459 72646.148438 86.932182 1394.150024 87.044807 1395.680054 98.060417 5682.060059 100.076118 12682.969727 105.055382 2167.780029 106.127777 1358.089966 110.060577 8209.700195 112.076157 1624.25 112.112587 13967.620117 118.06546 6392.109863 127.086777 24079.150391 128.07077 96741.398438 130.065201 13312.469727 132.080933 11385.740234 142.064957 1531.52002 143.073013 1633.030029 144.080994 6517.740234 146.060165 28711.220703 153.066071 14845.339844 155.118179 3353.27002 156.10199 234532.875 159.091766 65067.570312 159.101852 1214.0 160.075378 2909.939941 166.991623 1603.22998 168.080887 2882.179932 170.060181 8034.290039 170.851379 1760.5 173.128204 2094.100098 186.091171 11125.25 188.070618 64812.660156 195.09285 2068.840088 199.107147 13343.820312 205.097122 12002.919922 213.101898 6661.72998 213.865814 1543.0 219.444275 1684.949951 227.118912 2615.790039 245.130081 32475.359375 273.122772 3454.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016294870 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(19)8-14(20)17-11(2)15(21)18-13(16(22)23)9-12-6-4-3-5-7-12/h3-7,10-11,13,19H,8-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t10?,11-,13-/m0/s1 INCHIAUX=TYYAVNOWXVLXKI-KUNJKIHDSA-N PUBMED=AP_187.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294870 SCANS=11820 51.817261 1019.320007 52.6521 1181.680054 61.476601 1158.52002 62.457829 1261.550049 63.066872 1174.709961 79.221741 1478.22998 81.720444 1271.98999 86.060692 4255.589844 87.044724 1805.930054 91.438927 1253.060059 96.832138 1408.75 99.619667 1324.800049 103.054527 3767.830078 104.071114 10672.849609 105.070343 1658.719971 119.072617 3411.949951 120.080994 45675.980469 131.085876 2115.939941 146.060181 7762.490234 148.112106 13814.669922 164.07045 3076.100098 192.101883 73493.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016294872 PEPMASS=305.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-cysteine_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6S/c1-5(2)9(16)13-7(4-20)10(17)12-6(11(18)19)3-8(14)15/h6-7,20H,1,3-4H2,2H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=KBXKLDGGBPZJND-BQBZGAKWSA-N PUBMED=AP_187.mzML:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294872 SCANS=11821 51.502029 1004.309998 51.605141 1176.359985 53.867378 1046.050049 67.255501 1319.099976 71.254333 1355.819946 72.081482 5500.660156 74.006767 3593.600098 76.022163 1669.469971 84.045067 24567.589844 84.08149 6208.160156 86.990578 1664.02002 88.040123 1807.589966 90.976967 2727.179932 94.663857 1350.819946 98.060707 2637.100098 102.12825 1829.650024 105.000847 5449.100098 107.241791 1294.790039 108.939461 1430.280029 114.018913 2626.409912 116.071098 11114.169922 118.086159 3164.47998 122.027046 4726.27002 128.07074 1990.349976 133.031952 3032.879883 140.016983 1951.069946 141.347183 1453.140015 142.032425 3923.429932 142.049774 1744.339966 144.102127 17271.589844 148.042694 28746.509766 160.060135 2355.149902 170.117935 4669.810059 177.022141 2827.040039 181.060272 3329.889893 185.037964 4762.689941 187.052643 2502.820068 194.048203 43212.261719 199.072495 1480.52002 207.317749 1790.959961 231.043045 6544.970215 241.135223 1671.800049 242.029327 1366.910034 259.073822 4642.879883 259.128662 3088.77002 305.080536 3788.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016294874 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)16-10(7-17)13(21)15-9(14(22)23)5-6-11(18)19/h8-10,17H,3-7H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t8?,9-,10-/m0/s1 INCHIAUX=PBRFYVTXZHOGIR-AGROOBSYSA-L PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294874 SCANS=11822 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294876 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(12(19)20)6-11(18)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t8-,9-/m0/s1 INCHIAUX=PANQYRWHFICSEQ-IUCAKERBSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294876 SCANS=11823 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294878 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294878 SCANS=11824 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294880 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294880 SCANS=11825 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294882 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294882 SCANS=11826 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294884 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294884 SCANS=11827 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294886 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294886 SCANS=11828 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294888 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294888 SCANS=11829 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294890 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=IZITZBFXGZREOG-AAMHRNTLSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294890 SCANS=11830 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016294892 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)19-14(17(24)18-10-16(22)23)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AOHCJOYVANEIJK-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294892 SCANS=11831 65.128822 1119.589966 78.362137 1501.150024 85.567963 1258.48999 100.076118 8622.269531 101.060219 6368.359863 103.054451 3129.959961 110.295418 1558.97998 118.08654 15587.280273 118.094162 2323.919922 119.073036 4487.700195 120.0811 44044.019531 131.085602 1513.75 146.060104 5911.399902 148.112228 16897.800781 164.070908 1874.180054 192.101959 71345.84375 193.279129 1754.069946 204.870193 1358.209961 272.518372 1539.780029 341.988617 1629.380005 347.708984 1600.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016294894 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)19-14(17(24)18-10-16(22)23)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AOHCJOYVANEIJK-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294894 SCANS=11832 52.75703 1150.339966 52.759918 1322.550049 56.830471 1138.97998 65.784309 1250.25 65.974289 1525.670044 72.081467 3887.600098 103.054787 2810.47998 119.072937 3347.139893 120.081039 43326.089844 123.414368 1329.680054 131.086395 1703.050049 146.060181 4524.540039 148.112167 16293.379883 150.826309 1277.280029 164.072464 1840.219971 164.336761 1371.599976 192.101883 81478.203125 220.09816 2403.52002 275.457672 1389.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016294896 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)19-14(17(24)18-10-16(22)23)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AOHCJOYVANEIJK-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294896 SCANS=11833 53.66391 1343.0 55.054981 1840.160034 56.789398 1507.550049 57.490398 1241.920044 60.51347 1336.98999 60.925442 1399.810059 70.267517 1468.640015 71.962608 1303.48999 72.08152 12371.660156 81.043472 1293.280029 98.060532 9725.820312 100.112503 3975.570068 110.776199 1340.540039 116.070976 43209.738281 120.081093 20781.710938 124.667198 1454.589966 142.600601 1512.199951 144.10199 125018.820312 144.159851 1519.369995 166.086761 4911.779785 172.096695 5335.990234 180.2659 1424.560059 245.779297 1598.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294898 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)18-10(7-20)12(22)19-14(16)17-6-4-5-9(15)13(23)24/h3,9-10,20H,4-7,15H2,1-2H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/b8-3+/t9-,10+/m0/s1 INCHIAUX=GJKNLIFUBXKSMA-PGNDRMTNSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294898 SCANS=11834 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294900 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)20-13(9-11-5-3-2-4-6-11)16(24)19-12(17(25)26)7-8-14(18)22/h2-6,12-13H,7-9H2,1H3,(H2,18,22)(H,19,24)(H,20,23)(H,25,26)/t12-,13-/m0/s1 INCHIAUX=YYBFVFWYHQAJPR-STQMWFEESA-N PUBMED=AP_187.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294900 SCANS=11835 62.156559 1246.26001 68.668518 1279.599976 80.247337 1525.23999 83.674263 1680.219971 94.136429 1382.689941 116.071373 2174.419922 128.071121 2164.530029 130.065323 17915.099609 132.080902 17800.689453 142.065308 2784.189941 144.080765 2648.709961 151.096344 1811.180054 158.083847 5631.950195 159.09169 23363.470703 160.076263 2843.689941 160.112686 1651.719971 170.059479 3253.540039 176.07431 3714.800049 185.070801 31521.199219 203.081543 10194.519531 217.08136 2246.330078 229.081924 5910.709961 231.11264 69724.65625 259.108124 5553.930176 301.660431 1477.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016294902 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294902 SCANS=11836 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294904 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294904 SCANS=11837 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294906 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294906 SCANS=11838 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294908 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294908 SCANS=11839 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016294910 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294910 SCANS=11840 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016294912 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-12(19)15-9(13(20)21)4-5-11(18)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=FRPAWEDFDGTLLH-AGROOBSYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294912 SCANS=11841 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294914 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=LNGYVOHLILPFCO-JQWIXIFHSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294914 SCANS=11842 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294916 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=LNGYVOHLILPFCO-JQWIXIFHSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294916 SCANS=11843 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294918 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-N PUBMED=AP_187.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294918 SCANS=11844 52.471451 1312.170044 56.05027 2040.880005 63.417229 1285.790039 67.160027 1147.26001 70.664383 1433.640015 76.022148 3633.699951 82.029129 1631.930054 84.040207 2174.409912 84.045082 31934.140625 84.630692 1301.930054 89.63427 1270.660034 105.000526 1745.300049 114.037659 2585.060059 122.027267 11403.69043 128.070877 13704.679688 130.049942 35017.53125 142.032135 41544.640625 148.042862 2060.48999 156.065948 3652.179932 170.026672 4123.810059 174.076172 4316.209961 188.037628 43655.398438 202.071091 13055.0 259.075958 2391.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016294920 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-N PUBMED=AP_187.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294920 SCANS=11845 52.471451 1312.170044 56.05027 2040.880005 63.417229 1285.790039 67.160027 1147.26001 70.664383 1433.640015 76.022148 3633.699951 82.029129 1631.930054 84.040207 2174.409912 84.045082 31934.140625 84.630692 1301.930054 89.63427 1270.660034 105.000526 1745.300049 114.037659 2585.060059 122.027267 11403.69043 128.070877 13704.679688 130.049942 35017.53125 142.032135 41544.640625 148.042862 2060.48999 156.065948 3652.179932 170.026672 4123.810059 174.076172 4316.209961 188.037628 43655.398438 202.071091 13055.0 259.075958 2391.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016294922 PEPMASS=257.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-threonine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H16N2O5/c1-4-5-8(15)13-9(7(3)14)10(16)12-6(2)11(17)18/h6-7,9,14H,1-3H3,(H,12,16)(H,13,15)(H,17,18)/t6-,7+,9-/m0/s1 INCHIAUX=YHRMZUJRMXBHIU-OOZYFLPDSA-N PUBMED=AP_187.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294922 SCANS=11846 51.215599 1210.369995 55.272598 939.559998 59.02063 1155.689941 61.89328 1038.349976 68.050209 2564.320068 70.065826 3076.899902 84.045036 3050.919922 85.039978 2970.800049 85.076309 1442.130005 90.846474 1319.790039 91.451401 1115.640015 92.587357 1349.380005 96.081093 2655.909912 97.065369 2098.459961 98.096809 1516.98999 98.682457 1185.589966 99.435608 1400.040039 100.039833 6348.990234 111.05545 4278.120117 113.07132 15798.019531 118.04998 1415.930054 128.070831 12025.389648 139.050003 3218.139893 139.086258 8678.610352 141.102097 5898.549805 153.272568 1175.26001 157.097168 18131.75 169.147293 1336.280029 181.345016 1294.650024 185.092194 24165.330078 185.127884 7472.52002 211.143799 1842.910034 257.113281 7308.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016294924 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-methionine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-10(7-16)12(18)15-9(13(19)20)4-5-21-3/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=BKRNWJOVKOCLFV-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294924 SCANS=11847 61.011559 1467.01001 61.033581 1494.819946 72.081589 9335.94043 75.678818 1222.930054 92.548218 1475.099976 98.060516 8034.009766 100.112457 2977.52002 104.053253 6370.430176 116.070976 31424.990234 124.260078 1351.089966 144.101974 108733.367188 145.083466 2009.880005 150.058517 4298.370117 167.068634 1550.060059 172.096481 3827.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294927 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-11(2)16(18(24)25)20-17(23)14(19-15(22)9-12(3)21)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,16-/m0/s1 INCHIAUX=VMBMLGZMFGYENQ-DBQWNMKUSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294927 SCANS=11848 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016294929 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294929 SCANS=11849 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294931 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294931 SCANS=11850 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294933 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294933 SCANS=11851 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294935 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-10(7-17)13(21)16-9(14(22)23)4-5-12(19)20/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t8?,9-,10+/m0/s1 INCHIAUX=WARIMJJQYUFEQH-CBMCFHRWSA-L PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294935 SCANS=11852 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294937 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_glycine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(2)7-14(20)18-13(16(23)17-9-15(21)22)8-11-3-5-12(19)6-4-11/h3-6,10,13,19H,7-9H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=ZBSNLCVRCKXFLE-ZDUSSCGKSA-N PUBMED=AP_187.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294937 SCANS=11853 51.817261 1019.320007 52.6521 1181.680054 61.476601 1158.52002 62.457829 1261.550049 63.066872 1174.709961 79.221741 1478.22998 81.720444 1271.98999 86.060692 4255.589844 87.044724 1805.930054 91.438927 1253.060059 96.832138 1408.75 99.619667 1324.800049 103.054527 3767.830078 104.071114 10672.849609 105.070343 1658.719971 119.072617 3411.949951 120.080994 45675.980469 131.085876 2115.939941 146.060181 7762.490234 148.112106 13814.669922 164.07045 3076.100098 192.101883 73493.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016294939 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294939 SCANS=11854 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294940 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294940 SCANS=11855 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294943 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294943 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294943 SCANS=11856 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294945 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294945 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294945 SCANS=11857 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294947 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294947 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294947 SCANS=11858 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294949 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294949 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294949 SCANS=11859 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294951 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)4-9(15)12-7(3)10(16)13-8(5-14)11(17)18/h6-8,14H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=MXXAVYSUTJSQFP-YUMQZZPRSA-N PUBMED=AP_187.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294951 SCANS=11860 50.036701 1087.790039 53.793659 1209.140015 64.44635 1009.369995 64.736366 1174.699951 67.948196 1310.180054 69.164482 1141.02002 69.472832 1428.339966 72.081589 11119.30957 72.567383 1330.349976 84.142479 1109.449951 86.503304 1179.219971 92.554298 1770.719971 98.060707 2889.929932 100.112244 1978.52002 116.070992 40499.089844 132.19426 1290.630005 144.065536 3661.050049 144.10199 58265.761719 160.099014 6535.470215 167.22522 2080.75 172.097061 5055.009766 261.162048 7474.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016294953 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-9(4-5-12(19)20)13(21)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=CQTUTKBIIZTCGG-AGROOBSYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294953 SCANS=11861 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016294955 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294955 SCANS=11862 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016294957 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294957 SCANS=11863 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016294959 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294959 SCANS=11864 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016294961 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294961 SCANS=11865 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016294963 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294963 SCANS=11866 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294965 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294965 SCANS=11867 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016294966 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-7(4-21)10(18)13-6(11(19)20)3-9(16)17/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=VNUASZHJXYIINN-BYRXKDITSA-N PUBMED=AP_187.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294966 SCANS=11868 52.471451 1312.170044 56.05027 2040.880005 63.417229 1285.790039 67.160027 1147.26001 70.664383 1433.640015 76.022148 3633.699951 82.029129 1631.930054 84.040207 2174.409912 84.045082 31934.140625 84.630692 1301.930054 89.63427 1270.660034 105.000526 1745.300049 114.037659 2585.060059 122.027267 11403.69043 128.070877 13704.679688 130.049942 35017.53125 142.032135 41544.640625 148.042862 2060.48999 156.065948 3652.179932 170.026672 4123.810059 174.076172 4316.209961 188.037628 43655.398438 202.071091 13055.0 259.075958 2391.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016294968 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-MRTMQBJTSA-N PUBMED=AP_187.mzML:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294968 SCANS=11869 52.041519 1151.77002 53.126011 1116.689941 56.05032 3457.540039 67.055161 1896.400024 68.104187 1165.949951 69.358414 1203.390015 70.798973 1313.719971 72.090736 1231.27002 77.724518 1372.390015 82.065697 2755.050049 84.044998 1962.819946 84.081459 72646.148438 86.932182 1394.150024 87.044807 1395.680054 98.060417 5682.060059 100.076118 12682.969727 105.055382 2167.780029 106.127777 1358.089966 110.060577 8209.700195 112.076157 1624.25 112.112587 13967.620117 118.06546 6392.109863 127.086777 24079.150391 128.07077 96741.398438 130.065201 13312.469727 132.080933 11385.740234 142.064957 1531.52002 143.073013 1633.030029 144.080994 6517.740234 146.060165 28711.220703 153.066071 14845.339844 155.118179 3353.27002 156.10199 234532.875 159.091766 65067.570312 159.101852 1214.0 160.075378 2909.939941 166.991623 1603.22998 168.080887 2882.179932 170.060181 8034.290039 170.851379 1760.5 173.128204 2094.100098 186.091171 11125.25 188.070618 64812.660156 195.09285 2068.840088 199.107147 13343.820312 205.097122 12002.919922 213.101898 6661.72998 213.865814 1543.0 219.444275 1684.949951 227.118912 2615.790039 245.130081 32475.359375 273.122772 3454.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016294970 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-threonine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-MRTMQBJTSA-N PUBMED=AP_187.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294970 SCANS=11870 53.985661 1031.380005 54.13699 1175.859985 69.07045 2342.25 70.066002 1548.199951 74.024544 2355.300049 77.002037 1240.780029 86.09697 6561.450195 91.288841 1176.180054 102.055458 8373.490234 110.632759 1247.800049 112.076576 1396.199951 116.070747 6775.049805 130.086136 5925.120117 132.065826 3075.25 142.086533 1430.160034 148.042511 4226.75 158.11763 56640.308594 161.060028 3811.590088 199.10881 1549.209961 273.100311 3856.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016294972 PEPMASS=347.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-histidine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H22N4O4/c1-2-3-4-7-15(22)21-8-5-6-14(21)16(23)20-13(17(24)25)9-12-10-18-11-19-12/h1,10-11,13-14H,3-9H2,(H,18,19)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=RPPGPTGBSSUGQJ-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294972 SCANS=11871 50.83667 1248.380005 58.066029 10445.900391 68.05024 2439.280029 68.535721 1651.459961 70.065697 2435.040039 72.081429 7226.200195 74.024353 5389.529785 75.209358 1904.47998 79.671692 1618.77002 82.053352 1834.209961 83.061089 9193.30957 84.081451 57464.238281 91.054817 38240.289062 95.060928 172086.953125 99.102898 1716.630005 102.055389 35595.429688 102.763992 2145.429932 105.316368 1736.329956 107.049591 2869.320068 112.087311 364867.5625 112.112442 140512.140625 113.071228 25487.439453 114.055511 1895.849976 116.070686 8404.469727 118.065483 3490.679932 119.049477 44576.851562 121.065247 12348.820312 122.071533 65574.953125 128.070816 2050.669922 129.138733 53480.941406 130.086365 36506.578125 135.067795 27044.839844 136.075729 122617.570312 138.06604 8550.660156 144.044846 2492.389893 144.080826 16856.400391 144.102005 6119.75 145.105545 3843.969971 147.080582 7640.660156 155.117966 33200.300781 156.101944 4801.720215 159.113007 5489.209961 162.054825 46263.289062 164.106918 43760.289062 180.065704 8939.110352 181.097229 2627.699951 184.108002 5057.410156 187.107925 2742.97998 194.08017 10094.110352 198.124969 4326.839844 199.107468 12916.860352 201.159485 10071.030273 208.096771 116430.773438 213.160416 2406.830078 222.111023 3284.02002 227.139709 8438.509766 238.155258 6255.720215 255.181625 4870.359863 256.166351 5191.069824 273.180237 18708.849609 284.196625 24722.140625 290.208313 4663.080078 301.129181 56213.828125 301.222656 12109.620117 329.161255 13951.94043 330.23819 42797.859375 347.1716 226715.453125 347.264862 333545.84375 361.359589 1930.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016294974 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N5O5/c1-7(2)11(21)18-10(8(3)20)12(22)19-14(16)17-6-4-5-9(15)13(23)24/h8-10,20H,1,4-6,15H2,2-3H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/t8-,9+,10+/m1/s1 INCHIAUX=ODPKTPRJDZIMQF-UTLUCORTSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294974 SCANS=11872 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016294976 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-11(18)14-8(12(19)20)3-4-10(17)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=NDRQTSRZDZOJAC-IUCAKERBSA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294976 SCANS=11873 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016294978 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(22-17(24)11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WSSFRLVRUGXEBM-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294978 SCANS=11874 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016294980 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=QZDHBVPWASQSQV-AWEZNQCLSA-N PUBMED=AP_187.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294980 SCANS=11875 65.128822 1119.589966 78.362137 1501.150024 85.567963 1258.48999 100.076118 8622.269531 101.060219 6368.359863 103.054451 3129.959961 110.295418 1558.97998 118.08654 15587.280273 118.094162 2323.919922 119.073036 4487.700195 120.0811 44044.019531 131.085602 1513.75 146.060104 5911.399902 148.112228 16897.800781 164.070908 1874.180054 192.101959 71345.84375 193.279129 1754.069946 204.870193 1358.209961 272.518372 1539.780029 341.988617 1629.380005 347.708984 1600.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016294982 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=QZDHBVPWASQSQV-AWEZNQCLSA-N PUBMED=AP_187.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294982 SCANS=11876 52.75703 1150.339966 52.759918 1322.550049 56.830471 1138.97998 65.784309 1250.25 65.974289 1525.670044 72.081467 3887.600098 103.054787 2810.47998 119.072937 3347.139893 120.081039 43326.089844 123.414368 1329.680054 131.086395 1703.050049 146.060181 4524.540039 148.112167 16293.379883 150.826309 1277.280029 164.072464 1840.219971 164.336761 1371.599976 192.101883 81478.203125 220.09816 2403.52002 275.457672 1389.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016294984 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_glycine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=QZDHBVPWASQSQV-AWEZNQCLSA-N PUBMED=AP_187.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294984 SCANS=11877 53.66391 1343.0 55.054981 1840.160034 56.789398 1507.550049 57.490398 1241.920044 60.51347 1336.98999 60.925442 1399.810059 70.267517 1468.640015 71.962608 1303.48999 72.08152 12371.660156 81.043472 1293.280029 98.060532 9725.820312 100.112503 3975.570068 110.776199 1340.540039 116.070976 43209.738281 120.081093 20781.710938 124.667198 1454.589966 142.600601 1512.199951 144.10199 125018.820312 144.159851 1519.369995 166.086761 4911.779785 172.096695 5335.990234 180.2659 1424.560059 245.779297 1598.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016294986 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-threonine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)13-7(3)11(17)14-10(8(4)15)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=MINLALDNFOWYLL-XKSSXDPKSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294986 SCANS=11878 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016294988 PEPMASS=318.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H19N3O7/c1-5(16)9(12(21)22)15-11(20)7(13)3-4-8(18)14-10(19)6(2)17/h5,7,9,16H,3-4,13H2,1-2H3,(H,15,20)(H,21,22)(H,14,18,19)/t5-,7+,9+/m1/s1 INCHIAUX=GXKGXIRSZULSMU-SHRPOTNHSA-N PUBMED=AP_187.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294988 SCANS=11879 50.94738 1212.97998 51.644642 1062.849976 67.040604 1188.329956 80.102463 1224.660034 83.061096 1287.060059 84.045097 5718.970215 84.081337 1432.900024 86.096977 5137.049805 98.233131 1333.01001 100.62767 1211.130005 101.726624 1442.780029 102.055443 4257.700195 111.055603 9708.280273 112.019333 1255.589966 112.039932 2871.600098 120.0812 4336.450195 128.070938 4045.949951 137.034409 1672.900024 141.138916 7930.299805 144.081604 2074.209961 146.059998 2393.429932 154.454285 1623.800049 155.044357 3597.5 156.065491 25944.160156 159.091965 2093.080078 166.086899 1978.030029 183.076508 16863.490234 184.060715 1917.459961 188.070236 4675.169922 205.096649 2667.120117 210.529022 1877.199951 211.071335 7537.740234 221.626724 1445.97998 231.114029 1547.609985 232.99527 1777.280029 262.059723 2707.860107 273.109528 7321.209961 277.1203 1567.180054 300.118347 2443.73999 318.183411 4510.25 END IONS BEGIN IONS TITLE=CCMSLIB00016294990 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-QXXIUIOUSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294990 SCANS=11880 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016294992 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-QXXIUIOUSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294992 SCANS=11881 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016294994 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-histidine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-10(4-9-5-15-7-16-9)13(21)18-11(6-19)14(22)23/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=JLKGQXBFVWZXEP-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294994 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294994 SCANS=11882 55.055069 3574.580078 70.392853 1341.890015 72.081497 9883.5 83.061043 3142.590088 85.789627 1403.400024 93.045387 3132.25 95.060753 4063.290039 98.060654 8248.480469 100.112534 4046.649902 110.071663 149737.15625 112.08728 1938.910034 116.070961 28004.470703 118.085953 1930.72998 136.05069 4370.680176 144.101944 51331.480469 146.922775 1339.150024 156.076797 178026.484375 166.061218 2550.459961 182.092209 4295.600098 213.528519 1457.369995 226.2155 9544.05957 235.119324 4228.589844 236.967178 1412.140015 262.686188 1453.319946 267.747467 1614.869995 281.125214 4393.779785 281.161102 8750.05957 302.194244 1614.780029 309.155792 4719.939941 327.166077 41472.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016294996 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-histidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-11(6-19)13(21)18-10(14(22)23)4-9-5-15-7-16-9/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=JQIRONMZWJUKER-WDEREUQCSA-N PUBMED=AP_187.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294996 SCANS=11883 55.055069 3574.580078 70.392853 1341.890015 72.081497 9883.5 83.061043 3142.590088 85.789627 1403.400024 93.045387 3132.25 95.060753 4063.290039 98.060654 8248.480469 100.112534 4046.649902 110.071663 149737.15625 112.08728 1938.910034 116.070961 28004.470703 118.085953 1930.72998 136.05069 4370.680176 144.101944 51331.480469 146.922775 1339.150024 156.076797 178026.484375 166.061218 2550.459961 182.092209 4295.600098 213.528519 1457.369995 226.2155 9544.05957 235.119324 4228.589844 236.967178 1412.140015 262.686188 1453.319946 267.747467 1614.869995 281.125214 4393.779785 281.161102 8750.05957 302.194244 1614.780029 309.155792 4719.939941 327.166077 41472.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016294998 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)20-16(12(3)21)17(23)19-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=RDTVPPGCGHEVAV-INWMFGNUSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016294998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016294998 SCANS=11884 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016295000 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)20-16(12(3)21)17(23)19-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=RDTVPPGCGHEVAV-INWMFGNUSA-N PUBMED=AP_187.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295000 SCANS=11885 59.039391 1436.22998 66.227112 1631.290039 67.512733 1345.900024 77.040024 1664.920044 83.76062 1655.579956 86.097054 46135.121094 91.054893 6142.279785 93.070587 8368.900391 102.05555 7749.180176 103.054718 27526.529297 105.070152 11254.629883 107.21434 1558.640015 119.073273 29445.320312 120.081039 338448.78125 129.68782 1666.060059 131.085587 17215.800781 132.102203 7785.52002 146.059967 45708.839844 148.112091 119566.429688 158.117508 30473.349609 164.070343 19776.490234 166.086746 2405.639893 189.007309 1554.089966 190.933823 1658.119995 191.08252 1978.47998 192.101868 551323.1875 220.096725 17371.550781 255.934708 1638.73999 259.142792 2679.300049 314.872894 1739.23999 317.852936 1719.040039 325.909027 1632.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295002 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-11(16(21)22)17-15(20)13(18-14(19)8-9-23-2)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=GDASHKGMQMJIAQ-AAEUAGOBSA-N PUBMED=AP_187.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295002 SCANS=11886 51.817261 1019.320007 52.6521 1181.680054 61.476601 1158.52002 62.457829 1261.550049 63.066872 1174.709961 79.221741 1478.22998 81.720444 1271.98999 86.060692 4255.589844 87.044724 1805.930054 91.438927 1253.060059 96.832138 1408.75 99.619667 1324.800049 103.054527 3767.830078 104.071114 10672.849609 105.070343 1658.719971 119.072617 3411.949951 120.080994 45675.980469 131.085876 2115.939941 146.060181 7762.490234 148.112106 13814.669922 164.07045 3076.100098 192.101883 73493.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016295004 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_glycine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-6(2)10(11(18)12-5-9(16)17)13-8(15)4-7(3)14/h6-7,10,14H,4-5H2,1-3H3,(H,12,18)(H,13,15)(H,16,17)/t7?,10-/m0/s1 INCHIAUX=GNRODTUXQXNGAP-MHPPCMCBSA-N PUBMED=AP_187.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295004 SCANS=11887 50.036701 1087.790039 53.793659 1209.140015 64.44635 1009.369995 64.736366 1174.699951 67.948196 1310.180054 69.164482 1141.02002 69.472832 1428.339966 72.081589 11119.30957 72.567383 1330.349976 84.142479 1109.449951 86.503304 1179.219971 92.554298 1770.719971 98.060707 2889.929932 100.112244 1978.52002 116.070992 40499.089844 132.19426 1290.630005 144.065536 3661.050049 144.10199 58265.761719 160.099014 6535.470215 167.22522 2080.75 172.097061 5055.009766 261.162048 7474.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016295006 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-6(2)10(11(18)12-5-9(16)17)13-8(15)4-7(3)14/h6-7,10,14H,4-5H2,1-3H3,(H,12,18)(H,13,15)(H,16,17)/t7?,10-/m0/s1 INCHIAUX=GNRODTUXQXNGAP-MHPPCMCBSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295006 SCANS=11888 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016295008 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-leucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)4-9(13(20)21)15-12(19)6-10(14(22)23)16-11(18)5-8(3)17/h7-10,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/t8?,9-,10-/m0/s1 INCHIAUX=PUWPZXVAERSBDP-AGROOBSYSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295008 SCANS=11889 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295010 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-14(16)17-7-4-5-9(15)13(23)24/h2,9-10,20H,1,3-8,15H2,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10+/m0/s1 INCHIAUX=ADOZWPGCBKWXIB-VHSXEESVSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295010 SCANS=11890 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295012 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-VHSXEESVSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295012 SCANS=11891 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295014 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-M PUBMED=AP_187.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295014 SCANS=11892 52.471451 1312.170044 56.05027 2040.880005 63.417229 1285.790039 67.160027 1147.26001 70.664383 1433.640015 76.022148 3633.699951 82.029129 1631.930054 84.040207 2174.409912 84.045082 31934.140625 84.630692 1301.930054 89.63427 1270.660034 105.000526 1745.300049 114.037659 2585.060059 122.027267 11403.69043 128.070877 13704.679688 130.049942 35017.53125 142.032135 41544.640625 148.042862 2060.48999 156.065948 3652.179932 170.026672 4123.810059 174.076172 4316.209961 188.037628 43655.398438 202.071091 13055.0 259.075958 2391.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016295016 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-leucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-8(2)6-9(13(19)20)16-12(18)7-10(14(21)22)15-11(17)4-5-23-3/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-1/t9-,10-/m0/s1 INCHIAUX=MWZCARGJIPZAAT-UWVGGRQHSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295016 SCANS=11893 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295018 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295018 SCANS=11894 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295020 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295020 SCANS=11895 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295022 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295022 SCANS=11896 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295024 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-alanine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-SXNZSPLWSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295024 SCANS=11897 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016295026 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-AAMHRNTLSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295026 SCANS=11898 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016295028 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295028 SCANS=11899 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295030 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295030 SCANS=11900 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295032 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295032 SCANS=11901 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295034 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_glycine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(2)3-8(14)12-7(5-13)10(17)11-4-9(15)16/h6-7,13H,3-5H2,1-2H3,(H,11,17)(H,12,14)(H,15,16)/t7-/m1/s1 INCHIAUX=OGLSJZUEFSFFCR-SSDOTTSWSA-N PUBMED=AP_187.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295034 SCANS=11902 51.92712 1020.780029 53.35693 1022.559998 55.055092 4430.600098 56.294941 1144.23999 72.081627 18350.199219 81.062172 1250.75 98.060493 16593.599609 100.112511 9863.049805 100.582817 1155.420044 110.890579 1317.170044 116.070976 70269.65625 127.086212 1539.069946 131.049744 3250.699951 142.64566 1178.040039 144.101974 232313.53125 172.096786 7172.47998 175.730087 1350.680054 188.10675 4867.810059 197.881226 1316.439941 247.139603 1782.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016295036 PEPMASS=357.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)22-13-8-11-17(22)19(24)21-16(20(25)26)14-15-9-6-4-7-10-15/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=DQORURXXOAAQJN-IRXDYDNUSA-N PUBMED=AP_187.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295036 SCANS=11903 59.40123 1220.359985 78.308907 1416.079956 78.663101 1557.47998 82.745773 1260.48999 90.97731 17152.429688 90.982567 1762.099976 91.055023 1868.910034 93.070709 3357.860107 101.116028 1450.130005 103.054657 7594.830078 105.070671 3475.149902 116.352112 1371.0 119.073242 7452.02002 120.08107 92967.03125 121.065109 73335.34375 131.085846 4511.830078 131.646744 1446.109985 132.582214 1690.390015 138.091354 22900.650391 138.09993 1853.469971 146.059845 12999.450195 148.112183 30828.230469 164.071335 6043.859863 185.344421 1644.359985 192.101898 131010.210938 220.934326 19412.119141 288.922729 2457.570068 311.138763 2102.409912 END IONS BEGIN IONS TITLE=CCMSLIB00016295038 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295038 SCANS=11904 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016295039 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295039 SCANS=11905 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016295041 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295041 SCANS=11906 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295043 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-serine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-11(2)8-15(21)18-13(9-12-6-4-3-5-7-12)16(22)19-14(10-20)17(23)24/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=JMSKDWQYKBXCAG-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295043 SCANS=11907 53.66391 1343.0 55.054981 1840.160034 56.789398 1507.550049 57.490398 1241.920044 60.51347 1336.98999 60.925442 1399.810059 70.267517 1468.640015 71.962608 1303.48999 72.08152 12371.660156 81.043472 1293.280029 98.060532 9725.820312 100.112503 3975.570068 110.776199 1340.540039 116.070976 43209.738281 120.081093 20781.710938 124.667198 1454.589966 142.600601 1512.199951 144.10199 125018.820312 144.159851 1519.369995 166.086761 4911.779785 172.096695 5335.990234 180.2659 1424.560059 245.779297 1598.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295045 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)4-8(15)12-5-9(16)13-10(7(3)14)11(17)18/h6-7,10,14H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=OTGKXBNBELMCQZ-XCBNKYQSSA-N PUBMED=AP_187.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295045 SCANS=11908 50.036701 1087.790039 53.793659 1209.140015 64.44635 1009.369995 64.736366 1174.699951 67.948196 1310.180054 69.164482 1141.02002 69.472832 1428.339966 72.081589 11119.30957 72.567383 1330.349976 84.142479 1109.449951 86.503304 1179.219971 92.554298 1770.719971 98.060707 2889.929932 100.112244 1978.52002 116.070992 40499.089844 132.19426 1290.630005 144.065536 3661.050049 144.10199 58265.761719 160.099014 6535.470215 167.22522 2080.75 172.097061 5055.009766 261.162048 7474.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016295047 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)4-8(15)12-5-9(16)13-10(7(3)14)11(17)18/h6-7,10,14H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=OTGKXBNBELMCQZ-XCBNKYQSSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295047 SCANS=11909 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016295049 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(5-11(18)19)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=PQGRBCLKMPIFDG-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295049 SCANS=11910 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295051 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_glycine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(2)3-8(14)12-7(5-13)10(17)11-4-9(15)16/h6-7,13H,3-5H2,1-2H3,(H,11,17)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=OGLSJZUEFSFFCR-ZETCQYMHSA-N PUBMED=AP_187.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295051 SCANS=11911 51.92712 1020.780029 53.35693 1022.559998 55.055092 4430.600098 56.294941 1144.23999 72.081627 18350.199219 81.062172 1250.75 98.060493 16593.599609 100.112511 9863.049805 100.582817 1155.420044 110.890579 1317.170044 116.070976 70269.65625 127.086212 1539.069946 131.049744 3250.699951 142.64566 1178.040039 144.101974 232313.53125 172.096786 7172.47998 175.730087 1350.680054 188.10675 4867.810059 197.881226 1316.439941 247.139603 1782.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016295053 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)20-15(17(23)19-12(3)18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=GMGUSXUAPVGLJU-LBBQAWJBSA-N PUBMED=AP_187.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295053 SCANS=11912 59.039391 1436.22998 66.227112 1631.290039 67.512733 1345.900024 77.040024 1664.920044 83.76062 1655.579956 86.097054 46135.121094 91.054893 6142.279785 93.070587 8368.900391 102.05555 7749.180176 103.054718 27526.529297 105.070152 11254.629883 107.21434 1558.640015 119.073273 29445.320312 120.081039 338448.78125 129.68782 1666.060059 131.085587 17215.800781 132.102203 7785.52002 146.059967 45708.839844 148.112091 119566.429688 158.117508 30473.349609 164.070343 19776.490234 166.086746 2405.639893 189.007309 1554.089966 190.933823 1658.119995 191.08252 1978.47998 192.101868 551323.1875 220.096725 17371.550781 255.934708 1638.73999 259.142792 2679.300049 314.872894 1739.23999 317.852936 1719.040039 325.909027 1632.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295055 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)20-15(17(23)19-12(3)18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=GMGUSXUAPVGLJU-LBBQAWJBSA-N PUBMED=AP_187.mzML:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295055 SCANS=11913 56.699219 1241.040039 59.107891 1330.650024 62.283989 1371.52002 67.82872 1398.969971 68.287453 1236.140015 78.620888 1275.160034 86.092323 2016.050049 86.097137 29483.109375 93.070343 3077.909912 97.494003 1632.959961 100.997307 1458.660034 103.054733 9156.709961 105.070091 2669.5 119.073212 9048.030273 120.081078 115591.273438 131.08548 7149.279785 132.101456 4191.399902 146.060074 18657.789062 148.112106 45139.570312 150.996521 1455.439941 164.070999 7870.319824 192.101898 214377.484375 199.06633 1526.609985 220.096466 5034.620117 227.187805 1634.619995 259.142487 2161.22998 318.574432 1445.900024 324.16861 1711.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016295057 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14-/m0/s1 INCHIAUX=USFOCSCVLYKCFW-NVFZZLLCSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295057 SCANS=11914 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016295059 PEPMASS=365.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-glutamate_L-methionine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC[C@H](NC(=O)CC(C)O)C(=O)[O-])C(=O)O INCHI=InChI=1S/C14H24N2O7S/c1-8(17)7-12(19)16-9(13(20)21)3-4-11(18)15-10(14(22)23)5-6-24-2/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=REDGEYVLMITUMH-AGROOBSYSA-M PUBMED=AP_187.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295059 SCANS=11915 55.535389 1316.189941 58.995838 1673.800049 60.990669 1298.150024 72.081512 11852.44043 74.006653 12901.519531 76.022232 5404.490234 85.982224 1447.540039 87.026993 2219.340088 102.001381 13779.009766 102.037804 4197.430176 102.596687 1712.290039 104.053162 1782.209961 114.054962 2067.800049 118.086517 2638.080078 118.999092 1510.089966 133.576111 1862.089966 146.027145 41127.53125 148.04274 15005.980469 173.07515 1716.560059 174.022202 5479.700195 192.068756 1949.420044 201.069427 5113.160156 220.063751 85684.921875 220.597412 1579.199951 248.058685 5284.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295061 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-10(5-9-6-15-8-16-9)13(21)18-11(7-19)14(22)23/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11-/m0/s1 INCHIAUX=FLYAPPAIBJCVMY-SEUFLZDSSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295061 SCANS=11916 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016295063 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)12-7(4-13)9(15)11-6(3)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=BBMAUZSHFFSPGG-BQBZGAKWSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295063 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295063 SCANS=11917 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295065 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)18-9(5-4-6-17-14(15)16)12(22)19-10(7-20)13(23)24/h3,9-10,20H,4-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/b8-3+/t9-,10-/m0/s1 INCHIAUX=VREIEONSZCEDTH-JQYSZMLTSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295065 SCANS=11918 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295067 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295067 SCANS=11919 52.70253 971.700012 55.055 6104.299805 72.081512 27919.039062 79.89489 1144.969971 81.056107 1113.560059 81.580002 1353.420044 90.977257 15506.509766 98.06044 16402.679688 98.097412 1178.810059 100.112534 6888.47998 116.070938 67730.203125 118.086411 2745.73999 133.073318 1325.670044 140.062943 1612.209961 144.101974 244871.5625 172.096878 18320.630859 197.128357 2089.090088 204.547607 1483.380005 211.399109 1386.569946 220.934814 4591.5 225.476791 1410.709961 243.170044 1746.800049 277.500427 1748.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016295069 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O6/c1-9(2)15(22)18-13(8-11-4-6-12(21)7-5-11)16(23)19-14(10(3)20)17(24)25/h4-7,10,13-14,20-21H,1,8H2,2-3H3,(H,18,22)(H,19,23)(H,24,25)/t10-,13+,14+/m1/s1 INCHIAUX=WIHZABTWUJYQBL-SWHYSGLUSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295069 SCANS=11920 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016295071 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(22)18-10-15(21)19-14(17(23)24)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=UDMJNRNOWKLIEJ-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295071 SCANS=11921 65.128822 1119.589966 78.362137 1501.150024 85.567963 1258.48999 100.076118 8622.269531 101.060219 6368.359863 103.054451 3129.959961 110.295418 1558.97998 118.08654 15587.280273 118.094162 2323.919922 119.073036 4487.700195 120.0811 44044.019531 131.085602 1513.75 146.060104 5911.399902 148.112228 16897.800781 164.070908 1874.180054 192.101959 71345.84375 193.279129 1754.069946 204.870193 1358.209961 272.518372 1539.780029 341.988617 1629.380005 347.708984 1600.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016295073 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(22)18-10-15(21)19-14(17(23)24)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=UDMJNRNOWKLIEJ-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295073 SCANS=11922 52.75703 1150.339966 52.759918 1322.550049 56.830471 1138.97998 65.784309 1250.25 65.974289 1525.670044 72.081467 3887.600098 103.054787 2810.47998 119.072937 3347.139893 120.081039 43326.089844 123.414368 1329.680054 131.086395 1703.050049 146.060181 4524.540039 148.112167 16293.379883 150.826309 1277.280029 164.072464 1840.219971 164.336761 1371.599976 192.101883 81478.203125 220.09816 2403.52002 275.457672 1389.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016295076 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(22)18-10-15(21)19-14(17(23)24)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=UDMJNRNOWKLIEJ-IAXJKZSUSA-N PUBMED=AP_187.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295076 SCANS=11923 53.66391 1343.0 55.054981 1840.160034 56.789398 1507.550049 57.490398 1241.920044 60.51347 1336.98999 60.925442 1399.810059 70.267517 1468.640015 71.962608 1303.48999 72.08152 12371.660156 81.043472 1293.280029 98.060532 9725.820312 100.112503 3975.570068 110.776199 1340.540039 116.070976 43209.738281 120.081093 20781.710938 124.667198 1454.589966 142.600601 1512.199951 144.10199 125018.820312 144.159851 1519.369995 166.086761 4911.779785 172.096695 5335.990234 180.2659 1424.560059 245.779297 1598.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295077 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-proline (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=OVTVHEXOMGMSRN-ZJUUUORDSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295077 SCANS=11924 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295079 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295079 SCANS=11925 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295081 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295081 SCANS=11926 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295084 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295084 SCANS=11927 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295085 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-26-8-7-14(20)18-12(10-15(21)22)16(23)19-13(17(24)25)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=SIBDUMIVOWKBGF-STQMWFEESA-N PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295085 SCANS=11928 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295087 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-aspartic acid (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)15-9(6-16)12(20)14-8(13(21)22)5-10(17)18/h7-9,16H,3-6H2,1-2H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=GAXDPOJTMPORSX-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295087 SCANS=11929 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295089 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295089 SCANS=11930 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016295092 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295092 SCANS=11931 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016295094 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295094 SCANS=11932 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295095 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tyrosine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-13(8-11-3-5-12(22)6-4-11)16(24)19-14(9-20)17(25)26/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=CJXZOCHAHUFNQS-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295095 SCANS=11933 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295097 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(12-9(16)6(3)13)10(17)11-4-7(14)15/h5,8H,4H2,1-3H3,(H,11,17)(H,12,16)(H,14,15)/t8-/m0/s1 INCHIAUX=PXBHEHLUNDFGEN-QMMMGPOBSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295097 SCANS=11934 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295099 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(18)15-8(12(19)20)5-10(17)14-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=VIHPKBNPONVOFR-NPPUSCPJSA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295099 SCANS=11935 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295101 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(16-10(17)5-6-23-3)13(20)15-9(14(21)22)7-11(18)19/h8-9,12H,4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9+,12-/m1/s1 INCHIAUX=XZKGDVFOANPGEZ-VDDIYKPWSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295101 SCANS=11936 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295103 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-15(11-21)17(23)20-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15+/m0/s1 INCHIAUX=AHYLDXZTIVOTRX-JQXSQYPDSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295103 SCANS=11937 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016295105 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-leucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-8(2)6-9(13(19)20)16-12(18)7-10(14(21)22)15-11(17)4-5-23-3/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=MWZCARGJIPZAAT-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295105 SCANS=11938 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295107 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295107 SCANS=11939 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295109 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295109 SCANS=11940 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295112 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295112 SCANS=11941 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295113 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295113 SCANS=11942 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295115 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295115 SCANS=11943 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295117 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295117 SCANS=11944 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295119 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)12-7(4-13)9(15)11-6(3)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,7+/m0/s1 INCHIAUX=BBMAUZSHFFSPGG-NKWVEPMBSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295119 SCANS=11945 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295122 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16+/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-ABUMPJRPSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295122 SCANS=11946 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016295124 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-glutamate (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-10(18)16-12(8(3)17)13(21)15-9(14(22)23)4-5-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-2/t8-,9+,12+/m1/s1 INCHIAUX=NPSYQVVAKKVFHI-PTRXPTGYSA-L PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295124 SCANS=11947 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295126 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-12(2)8-18(25)22-17(11-24)19(26)23-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,21,24H,3,8-9,11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t12?,16-,17-/m0/s1 INCHIAUX=VRIFBZPHBBRXKS-XZNKJRRYSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295126 SCANS=11948 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016295128 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-9(6-11(18)19)12(20)15-8(13(21)22)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=LXNWFXYNCTTWAQ-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295128 SCANS=11949 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016295130 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O6/c1-9(2)14(19-15(22)10(3)20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,23)(H,19,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JJLYGSULOYSQFI-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295130 SCANS=11950 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016295132 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-12(2)18(23-17(24)8-9-28-3)19(25)22-16(20(26)27)10-13-11-21-15-7-5-4-6-14(13)15/h4-7,11-12,16,18,21H,8-10H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t16-,18-/m0/s1 INCHIAUX=ASZWOKHHIIFGPF-WMZOPIPTSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295132 SCANS=11951 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016295134 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H50N2O5/c1-3-4-5-15-20-26(33)21-16-10-8-6-7-9-11-17-22-28(34)31-24(2)29(35)32-27(30(36)37)23-25-18-13-12-14-19-25/h12-14,18-19,24,26-27,33H,3-11,15-17,20-23H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/t24-,26?,27-/m0/s1 INCHIAUX=PGZBWOITLWVOFI-VNBODJOOSA-N PUBMED=AP_187.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295134 SCANS=11952 54.09885 1671.530029 56.704369 1332.47998 67.909019 1701.310059 77.870003 1685.589966 81.070732 3784.51001 84.08149 14329.620117 92.547447 3522.389893 93.07048 3972.550049 95.086113 4648.990234 105.070389 3570.219971 107.086014 3630.27002 109.101639 4017.040039 119.085953 2079.290039 121.101486 2839.629883 129.102585 2559.01001 130.085739 2053.780029 131.085968 4243.410156 133.101089 4552.490234 135.116135 3189.47998 143.0858 2969.5 145.101089 7406.870117 147.115936 3469.26001 149.132523 2113.860107 155.084976 1853.469971 157.101044 2877.209961 159.116867 8296.19043 161.132919 3505.939941 161.59874 1934.719971 183.117477 2002.0 187.149139 2350.340088 199.148361 6201.209961 201.165741 2497.0 211.147766 3960.629883 213.164169 3444.850098 215.180893 2449.389893 227.178574 3006.320068 229.158981 2050.580078 230.400894 2232.98999 239.178665 2228.840088 253.195816 2495.889893 255.211639 2340.850098 286.364899 2152.73999 309.258331 8142.910156 319.242523 4974.290039 337.250763 4227.620117 366.889587 2126.73999 427.835876 1900.119995 465.345154 2781.51001 483.35791 5955.419922 501.369354 13616.200195 519.379089 66330.46875 519.456055 3734.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016295136 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C30H50N2O5/c1-3-4-5-15-20-26(33)21-16-10-8-6-7-9-11-17-22-28(34)31-24(2)29(35)32-27(30(36)37)23-25-18-13-12-14-19-25/h12-14,18-19,24,26-27,33H,3-11,15-17,20-23H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)/t24-,26?,27-/m0/s1 INCHIAUX=PGZBWOITLWVOFI-VNBODJOOSA-N PUBMED=AP_187.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295136 SCANS=11953 55.06654 1582.280029 57.426041 1548.849976 60.426861 1510.099976 84.081467 14983.450195 93.070824 2105.360107 95.085716 3039.209961 102.57592 1751.949951 105.070473 2479.659912 107.086021 2954.929932 112.051521 1980.369995 114.483673 1683.160034 129.101883 1944.77002 130.0867 3633.120117 133.101395 2380.780029 135.116882 1949.219971 143.085754 3236.939941 145.101044 4247.799805 147.115143 2822.52002 151.736221 1838.119995 159.117035 4489.660156 169.101654 2407.899902 185.132614 2027.469971 199.147842 2682.189941 201.164154 2392.090088 211.147812 3697.409912 213.163177 2671.030029 253.195633 3674.679932 255.210327 4207.419922 289.476807 1831.050049 289.632355 2022.98999 309.222198 2071.159912 309.257416 5190.140137 319.239838 4155.540039 337.254059 4589.100098 355.26001 2502.070068 438.334503 5194.640137 456.346375 8804.509766 483.358093 8932.740234 501.369476 21335.810547 519.379456 38235.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016295138 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tryptophan_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(19(26)27)22-18(25)15(21-17(24)11(3)23)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=NGQZSGQLNNHELC-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295138 SCANS=11954 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016295140 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)15-9(13(21)22)6-11(18)14-8(12(19)20)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=NAYDJCHOMRVYBY-NPPUSCPJSA-N PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295140 SCANS=11955 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016295142 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C17H22N2O7/c1-10(20)7-14(21)19-13(17(25)26)9-15(22)18-12(16(23)24)8-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,22)(H,19,21)(H,23,24)(H,25,26)/p-1/t10?,12-,13-/m0/s1 INCHIAUX=XECCHKNFEYYLAU-OLPBLLBXSA-M PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295142 SCANS=11956 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295144 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295144 SCANS=11957 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016295146 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295146 SCANS=11958 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016295148 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295148 SCANS=11959 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295150 PEPMASS=318.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H19N3O7/c1-5(16)9(12(21)22)15-11(20)7(3-4-8(13)18)14-10(19)6(2)17/h5,7,9,16H,3-4H2,1-2H3,(H2,13,18)(H,14,19)(H,15,20)(H,21,22)/t5-,7+,9+/m1/s1 INCHIAUX=QQNKTFSBRXCVGB-SHRPOTNHSA-N PUBMED=AP_187.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295150 SCANS=11960 50.94738 1212.97998 51.644642 1062.849976 67.040604 1188.329956 80.102463 1224.660034 83.061096 1287.060059 84.045097 5718.970215 84.081337 1432.900024 86.096977 5137.049805 98.233131 1333.01001 100.62767 1211.130005 101.726624 1442.780029 102.055443 4257.700195 111.055603 9708.280273 112.019333 1255.589966 112.039932 2871.600098 120.0812 4336.450195 128.070938 4045.949951 137.034409 1672.900024 141.138916 7930.299805 144.081604 2074.209961 146.059998 2393.429932 154.454285 1623.800049 155.044357 3597.5 156.065491 25944.160156 159.091965 2093.080078 166.086899 1978.030029 183.076508 16863.490234 184.060715 1917.459961 188.070236 4675.169922 205.096649 2667.120117 210.529022 1877.199951 211.071335 7537.740234 221.626724 1445.97998 231.114029 1547.609985 232.99527 1777.280029 262.059723 2707.860107 273.109528 7321.209961 277.1203 1567.180054 300.118347 2443.73999 318.183411 4510.25 END IONS BEGIN IONS TITLE=CCMSLIB00016295152 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZCIAOLNZRJENOT-WFASDCNBSA-N PUBMED=AP_187.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295152 SCANS=11961 59.039391 1436.22998 66.227112 1631.290039 67.512733 1345.900024 77.040024 1664.920044 83.76062 1655.579956 86.097054 46135.121094 91.054893 6142.279785 93.070587 8368.900391 102.05555 7749.180176 103.054718 27526.529297 105.070152 11254.629883 107.21434 1558.640015 119.073273 29445.320312 120.081039 338448.78125 129.68782 1666.060059 131.085587 17215.800781 132.102203 7785.52002 146.059967 45708.839844 148.112091 119566.429688 158.117508 30473.349609 164.070343 19776.490234 166.086746 2405.639893 189.007309 1554.089966 190.933823 1658.119995 191.08252 1978.47998 192.101868 551323.1875 220.096725 17371.550781 255.934708 1638.73999 259.142792 2679.300049 314.872894 1739.23999 317.852936 1719.040039 325.909027 1632.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295155 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZCIAOLNZRJENOT-WFASDCNBSA-N PUBMED=AP_187.mzML:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295155 SCANS=11962 56.699219 1241.040039 59.107891 1330.650024 62.283989 1371.52002 67.82872 1398.969971 68.287453 1236.140015 78.620888 1275.160034 86.092323 2016.050049 86.097137 29483.109375 93.070343 3077.909912 97.494003 1632.959961 100.997307 1458.660034 103.054733 9156.709961 105.070091 2669.5 119.073212 9048.030273 120.081078 115591.273438 131.08548 7149.279785 132.101456 4191.399902 146.060074 18657.789062 148.112106 45139.570312 150.996521 1455.439941 164.070999 7870.319824 192.101898 214377.484375 199.06633 1526.609985 220.096466 5034.620117 227.187805 1634.619995 259.142487 2161.22998 318.574432 1445.900024 324.16861 1711.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016295157 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)19-12(3)17(23)20-15(18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=RMPPRMPPAUSLEC-LBBQAWJBSA-N PUBMED=AP_187.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295157 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295157 SCANS=11963 59.039391 1436.22998 66.227112 1631.290039 67.512733 1345.900024 77.040024 1664.920044 83.76062 1655.579956 86.097054 46135.121094 91.054893 6142.279785 93.070587 8368.900391 102.05555 7749.180176 103.054718 27526.529297 105.070152 11254.629883 107.21434 1558.640015 119.073273 29445.320312 120.081039 338448.78125 129.68782 1666.060059 131.085587 17215.800781 132.102203 7785.52002 146.059967 45708.839844 148.112091 119566.429688 158.117508 30473.349609 164.070343 19776.490234 166.086746 2405.639893 189.007309 1554.089966 190.933823 1658.119995 191.08252 1978.47998 192.101868 551323.1875 220.096725 17371.550781 255.934708 1638.73999 259.142792 2679.300049 314.872894 1739.23999 317.852936 1719.040039 325.909027 1632.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295159 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)19-12(3)17(23)20-15(18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=RMPPRMPPAUSLEC-LBBQAWJBSA-N PUBMED=AP_187.mzML:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295159 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295159 SCANS=11964 56.699219 1241.040039 59.107891 1330.650024 62.283989 1371.52002 67.82872 1398.969971 68.287453 1236.140015 78.620888 1275.160034 86.092323 2016.050049 86.097137 29483.109375 93.070343 3077.909912 97.494003 1632.959961 100.997307 1458.660034 103.054733 9156.709961 105.070091 2669.5 119.073212 9048.030273 120.081078 115591.273438 131.08548 7149.279785 132.101456 4191.399902 146.060074 18657.789062 148.112106 45139.570312 150.996521 1455.439941 164.070999 7870.319824 192.101898 214377.484375 199.06633 1526.609985 220.096466 5034.620117 227.187805 1634.619995 259.142487 2161.22998 318.574432 1445.900024 324.16861 1711.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016295161 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(20)7-14(21)19-13(17(25)26)9-15(22)18-12(16(23)24)8-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t10?,12-,13-/m0/s1 INCHIAUX=XECCHKNFEYYLAU-OLPBLLBXSA-N PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295161 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295161 SCANS=11965 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295163 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295163 SCANS=11966 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295165 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295165 SCANS=11967 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295167 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295167 SCANS=11968 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295169 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(12(19)20)6-11(18)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=PANQYRWHFICSEQ-IUCAKERBSA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295169 SCANS=11969 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295171 PEPMASS=365.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-glutamate_L-methionine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7S/c1-8(17)7-11(18)15-9(3-4-12(19)20)13(21)16-10(14(22)23)5-6-24-2/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=LDPWFTHJBHEXIW-AGROOBSYSA-M PUBMED=AP_187.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295171 SCANS=11970 55.535389 1316.189941 58.995838 1673.800049 60.990669 1298.150024 72.081512 11852.44043 74.006653 12901.519531 76.022232 5404.490234 85.982224 1447.540039 87.026993 2219.340088 102.001381 13779.009766 102.037804 4197.430176 102.596687 1712.290039 104.053162 1782.209961 114.054962 2067.800049 118.086517 2638.080078 118.999092 1510.089966 133.576111 1862.089966 146.027145 41127.53125 148.04274 15005.980469 173.07515 1716.560059 174.022202 5479.700195 192.068756 1949.420044 201.069427 5113.160156 220.063751 85684.921875 220.597412 1579.199951 248.058685 5284.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295173 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=VZUIYHVPODNAGB-WFASDCNBSA-N PUBMED=AP_187.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295173 SCANS=11971 59.039391 1436.22998 66.227112 1631.290039 67.512733 1345.900024 77.040024 1664.920044 83.76062 1655.579956 86.097054 46135.121094 91.054893 6142.279785 93.070587 8368.900391 102.05555 7749.180176 103.054718 27526.529297 105.070152 11254.629883 107.21434 1558.640015 119.073273 29445.320312 120.081039 338448.78125 129.68782 1666.060059 131.085587 17215.800781 132.102203 7785.52002 146.059967 45708.839844 148.112091 119566.429688 158.117508 30473.349609 164.070343 19776.490234 166.086746 2405.639893 189.007309 1554.089966 190.933823 1658.119995 191.08252 1978.47998 192.101868 551323.1875 220.096725 17371.550781 255.934708 1638.73999 259.142792 2679.300049 314.872894 1739.23999 317.852936 1719.040039 325.909027 1632.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295175 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=VZUIYHVPODNAGB-WFASDCNBSA-N PUBMED=AP_187.mzML:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295175 SCANS=11972 56.699219 1241.040039 59.107891 1330.650024 62.283989 1371.52002 67.82872 1398.969971 68.287453 1236.140015 78.620888 1275.160034 86.092323 2016.050049 86.097137 29483.109375 93.070343 3077.909912 97.494003 1632.959961 100.997307 1458.660034 103.054733 9156.709961 105.070091 2669.5 119.073212 9048.030273 120.081078 115591.273438 131.08548 7149.279785 132.101456 4191.399902 146.060074 18657.789062 148.112106 45139.570312 150.996521 1455.439941 164.070999 7870.319824 192.101898 214377.484375 199.06633 1526.609985 220.096466 5034.620117 227.187805 1634.619995 259.142487 2161.22998 318.574432 1445.900024 324.16861 1711.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016295177 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_187.mzML:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295177 SCANS=11973 51.898319 1091.810059 54.14315 1307.949951 56.671089 1276.819946 56.790661 1257.560059 62.32851 1489.189941 69.920021 1422.839966 71.063507 1249.329956 74.606689 1234.02002 77.722237 1253.849976 82.237999 1285.530029 92.547501 2051.25 103.054916 3471.639893 105.070374 2889.790039 119.073273 4212.27002 120.0811 47634.660156 131.085968 2883.620117 133.856003 1300.449951 146.060425 8139.72998 148.11232 20234.509766 164.070908 3753.040039 176.073761 1821.719971 187.591309 1380.349976 192.101944 78005.046875 207.359482 1753.099976 307.130341 6040.200195 325.198608 2387.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016295179 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-8(2)13(19-12(21)4-9(3)20)14(22)18-11(15(23)24)5-10-6-16-7-17-10/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,13-/m0/s1 INCHIAUX=OAVZKGBSGOAIKU-PAJVWHMTSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295179 SCANS=11974 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016295181 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295181 SCANS=11975 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295183 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295183 SCANS=11976 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295185 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295185 SCANS=11977 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295187 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-26-8-7-14(20)18-13(17(24)25)10-15(21)19-12(16(22)23)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=BNAAERDTGMJCOF-STQMWFEESA-N PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295187 SCANS=11978 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295189 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-tryptophan (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-JKSUJKDBSA-N PUBMED=AP_187.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295189 SCANS=11979 51.3671 1330.349976 55.05521 1578.939941 65.302696 1198.079956 72.081512 5715.589844 78.236198 1376.449951 81.641434 1567.170044 98.060493 5926.540039 100.112488 2747.159912 105.735046 1691.47998 116.070953 22148.859375 121.014709 1513.77002 130.064972 2409.669922 132.08046 3619.01001 144.102005 68037.789062 146.060211 10292.75 159.091629 29007.929688 188.070541 33994.660156 205.097046 7974.919922 233.554855 1572.459961 358.304932 1805.26001 382.068817 1800.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016295191 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295191 SCANS=11980 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016295193 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295193 SCANS=11981 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016295195 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295195 SCANS=11982 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295197 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295197 SCANS=11983 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295199 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295199 SCANS=11984 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295201 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295201 SCANS=11985 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295203 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295203 SCANS=11986 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295205 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-glutamate_L-valine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(14(22)23)16-10(18)5-4-9(13(20)21)15-11(19)6-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8?,9-,12-/m0/s1 INCHIAUX=XHGGXEYRRTVWCO-XSSOSWMYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295205 SCANS=11987 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295207 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295207 SCANS=11988 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295209 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295209 SCANS=11989 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295211 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295211 SCANS=11990 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295213 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_187.mzML:scan:1991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295213 SCANS=11991 50.374649 1221.030029 89.039268 3483.429932 116.049637 5047.950195 118.065598 3825.469971 133.501221 1481.380005 134.060181 4415.149902 144.044418 60901.160156 162.05481 8734.950195 188.03418 184726.515625 216.065399 67199.046875 216.086472 3482.76001 219.894379 1864.420044 271.446869 1499.599976 296.084747 1692.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016295215 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-AWAZDUCLSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295215 SCANS=11992 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295217 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)11-5-9(15)12-7(6-13)10(16)17/h3-4,7,13H,2,5-6H2,1H3,(H,11,14)(H,12,15)(H,16,17)/b4-3+/t7-/m0/s1 INCHIAUX=JMCGCTZEKRIISI-SDLBARTOSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295217 SCANS=11993 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295219 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-isoleucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)CCOC)C(=O)[O-])C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(14(21)22)16-11(18)7-9(13(19)20)15-10(17)5-6-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-1/t8-,9-,12-/m0/s1 INCHIAUX=CJOOFEQTSWWFTK-AUTRQRHGSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295219 SCANS=11994 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295220 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295220 SCANS=11995 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295223 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295223 SCANS=11996 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295225 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295225 SCANS=11997 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295226 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)19-14(16)17-7-4-5-9(15)12(22)18-10(8-20)13(23)24/h3,6,9-10,20H,2,4-5,7-8,15H2,1H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/b6-3+/t9-,10-/m0/s1 INCHIAUX=OYFOUVCRLAZRDS-YEXVBOHQSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295226 SCANS=11998 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295228 PEPMASS=341.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-methionine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)18-10-6-7-13(18)15(20)17-12(16(21)22)9-11-23-2/h1,12-13H,4-11H2,2H3,(H,17,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=RHOGOAFUKYYEEH-STQMWFEESA-N PUBMED=AP_187.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295228 SCANS=11999 56.050381 1600.099976 61.008888 1778.76001 61.011608 18739.580078 61.574951 1188.939941 65.60685 1424.119995 83.700432 1531.819946 90.977371 4236.890137 91.688263 1314.0 93.069962 1375.800049 104.05349 1743.930054 116.07103 2190.76001 121.065163 43575.558594 126.547997 1484.140015 127.050552 1770.819946 128.070801 29217.189453 138.091019 7794.72998 146.081482 2110.320068 147.752899 1645.329956 158.253204 1362.98999 173.092804 5391.220215 176.074005 43797.148438 179.779068 1504.920044 204.958252 2915.879883 266.892609 1951.369995 293.149384 11166.0 END IONS BEGIN IONS TITLE=CCMSLIB00016295230 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(16-10(18)5-8(3)17)13(21)15-9(14(22)23)6-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7-,8?,9+,12-/m1/s1 INCHIAUX=LOTFQCXYJFQALQ-UXSTWLAOSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295230 SCANS=12000 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295232 PEPMASS=365.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-glutamate (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7S/c1-8(17)7-11(18)15-9(5-6-24-2)13(21)16-10(14(22)23)3-4-12(19)20/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t8?,9-,10-/m0/s1 INCHIAUX=LCEFPLUWNHOFTO-AGROOBSYSA-L PUBMED=AP_187.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295232 SCANS=12001 55.535389 1316.189941 58.995838 1673.800049 60.990669 1298.150024 72.081512 11852.44043 74.006653 12901.519531 76.022232 5404.490234 85.982224 1447.540039 87.026993 2219.340088 102.001381 13779.009766 102.037804 4197.430176 102.596687 1712.290039 104.053162 1782.209961 114.054962 2067.800049 118.086517 2638.080078 118.999092 1510.089966 133.576111 1862.089966 146.027145 41127.53125 148.04274 15005.980469 173.07515 1716.560059 174.022202 5479.700195 192.068756 1949.420044 201.069427 5113.160156 220.063751 85684.921875 220.597412 1579.199951 248.058685 5284.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295234 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14+/m0/s1 INCHIAUX=USFOCSCVLYKCFW-PUWCWTCHSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295234 SCANS=12002 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016295237 PEPMASS=307.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)17-10-15(20)18-13(16(21)22)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=FFQPKRAENOWZPH-ZDUSSCGKSA-N PUBMED=AP_187.mzML:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295237 SCANS=12003 55.232029 1242.27002 57.416031 1083.790039 66.980377 1157.219971 67.296173 1205.849976 67.343491 1339.349976 68.0383 1322.160034 70.065964 22393.050781 84.894341 1410.030029 89.904457 1322.0 91.054947 1602.130005 93.070686 2966.899902 98.096916 11015.30957 114.055794 6327.689941 121.065063 59538.199219 142.086334 138213.96875 170.081161 2246.929932 239.935074 1581.01001 244.111374 1758.969971 261.12326 27962.199219 307.164734 5234.200195 325.180786 1511.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016295238 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CCSC)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)15-9(13(20)21)7-11(17)14-8(12(18)19)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/p-1/t8-,9-/m0/s1 INCHIAUX=AWSXBEPTSHMZLV-IUCAKERBSA-M PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295238 SCANS=12004 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016295240 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-11(19)15-9(13(20)21)4-5-10(18)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=JMJPMFLVEYMMKB-PTRXPTGYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295240 SCANS=12005 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295242 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(7-11(19)20)13(21)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=WFGPWAMLWBHEIX-PTRXPTGYSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295242 SCANS=12006 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295244 PEPMASS=365.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-glutamate (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7S/c1-8(17)7-11(18)15-9(5-6-24-2)13(21)16-10(14(22)23)3-4-12(19)20/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t8?,9-,10+/m1/s1 INCHIAUX=LCEFPLUWNHOFTO-XVBQNVSMSA-L PUBMED=AP_187.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295244 SCANS=12007 55.535389 1316.189941 58.995838 1673.800049 60.990669 1298.150024 72.081512 11852.44043 74.006653 12901.519531 76.022232 5404.490234 85.982224 1447.540039 87.026993 2219.340088 102.001381 13779.009766 102.037804 4197.430176 102.596687 1712.290039 104.053162 1782.209961 114.054962 2067.800049 118.086517 2638.080078 118.999092 1510.089966 133.576111 1862.089966 146.027145 41127.53125 148.04274 15005.980469 173.07515 1716.560059 174.022202 5479.700195 192.068756 1949.420044 201.069427 5113.160156 220.063751 85684.921875 220.597412 1579.199951 248.058685 5284.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295246 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=CYESDESMFKLRMN-LSDHHAIUSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295246 SCANS=12008 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295249 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=CYESDESMFKLRMN-LSDHHAIUSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295249 SCANS=12009 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016295251 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tryptophan_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)22-16(18(25)21-12(2)19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=LQFMXUCCWCSNJQ-LRDDRELGSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295251 SCANS=12010 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016295253 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tryptophan_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-12(2)18(20(26)27)23-19(25)16(22-17(24)8-9-28-3)10-13-11-21-15-7-5-4-6-14(13)15/h4-7,11-12,16,18,21H,8-10H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t16-,18-/m0/s1 INCHIAUX=CYVXEFILFNVRRK-WMZOPIPTSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295253 SCANS=12011 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016295255 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)16-8-14(21)17-12(15(22)23)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,20)(H,17,21)(H,22,23)/t9?,12-/m0/s1 INCHIAUX=PCVNIPLUTWYCJS-ACGXKRRESA-N PUBMED=AP_187.mzML:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295255 SCANS=12012 51.898319 1091.810059 54.14315 1307.949951 56.671089 1276.819946 56.790661 1257.560059 62.32851 1489.189941 69.920021 1422.839966 71.063507 1249.329956 74.606689 1234.02002 77.722237 1253.849976 82.237999 1285.530029 92.547501 2051.25 103.054916 3471.639893 105.070374 2889.790039 119.073273 4212.27002 120.0811 47634.660156 131.085968 2883.620117 133.856003 1300.449951 146.060425 8139.72998 148.11232 20234.509766 164.070908 3753.040039 176.073761 1821.719971 187.591309 1380.349976 192.101944 78005.046875 207.359482 1753.099976 307.130341 6040.200195 325.198608 2387.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016295257 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-threonine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(17)13-6-9(16)14-10(8(3)15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10+/m1/s1 INCHIAUX=WZHLMNDYSCJXMK-VWHDNNRLSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295257 SCANS=12013 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016295259 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PKQFSEAAESCZTD-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295259 SCANS=12014 50.242321 1175.819946 59.42503 1543.050049 72.081337 3163.0 74.84481 1400.430054 76.69207 1280.579956 84.776123 1697.099976 88.900742 1375.209961 117.058067 1858.430054 118.086487 2147.51001 130.065521 17576.810547 132.080902 39115.339844 142.065384 5877.72998 144.081039 4796.649902 146.411987 1489.670044 157.075897 3013.620117 158.084412 10028.049805 159.091705 45662.109375 160.075607 4812.819824 161.594406 1448.939941 167.060974 2208.97998 169.076843 1721.420044 170.059937 7901.779785 185.070969 58395.789062 202.873169 1709.109985 203.081497 17301.619141 231.112793 173961.40625 259.107819 22506.859375 287.14032 2404.379883 316.93692 2047.089966 392.439484 1766.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016295261 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PKQFSEAAESCZTD-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295261 SCANS=12015 51.3671 1330.349976 55.05521 1578.939941 65.302696 1198.079956 72.081512 5715.589844 78.236198 1376.449951 81.641434 1567.170044 98.060493 5926.540039 100.112488 2747.159912 105.735046 1691.47998 116.070953 22148.859375 121.014709 1513.77002 130.064972 2409.669922 132.08046 3619.01001 144.102005 68037.789062 146.060211 10292.75 159.091629 29007.929688 188.070541 33994.660156 205.097046 7974.919922 233.554855 1572.459961 358.304932 1805.26001 382.068817 1800.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016295263 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-7(2)10(13(23)24)18-11(21)9(15)5-4-6-19(14(16)17)12(22)8(3)20/h7,9-10H,4-6,15H2,1-3H3,(H3,16,17)(H,18,21)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=UWIBSWDVGCCHQE-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295263 SCANS=12016 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295265 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-3-6(2)9(16)12-7(5-13)10(17)11-4-8(14)15/h3,7,13H,4-5H2,1-2H3,(H,11,17)(H,12,16)(H,14,15)/b6-3+/t7-/m1/s1 INCHIAUX=WPHFJTSREVLOIS-XUTFHDRNSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295265 SCANS=12017 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295267 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-leucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)[O-])C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)4-9(13(20)21)15-12(19)6-10(14(22)23)16-11(18)5-8(3)17/h7-10,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=PUWPZXVAERSBDP-AGROOBSYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295267 SCANS=12018 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295269 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)19-12(3)17(23)20-15(18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=QIFMMMQOWAMFTO-LBBQAWJBSA-N PUBMED=AP_187.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295269 SCANS=12019 59.039391 1436.22998 66.227112 1631.290039 67.512733 1345.900024 77.040024 1664.920044 83.76062 1655.579956 86.097054 46135.121094 91.054893 6142.279785 93.070587 8368.900391 102.05555 7749.180176 103.054718 27526.529297 105.070152 11254.629883 107.21434 1558.640015 119.073273 29445.320312 120.081039 338448.78125 129.68782 1666.060059 131.085587 17215.800781 132.102203 7785.52002 146.059967 45708.839844 148.112091 119566.429688 158.117508 30473.349609 164.070343 19776.490234 166.086746 2405.639893 189.007309 1554.089966 190.933823 1658.119995 191.08252 1978.47998 192.101868 551323.1875 220.096725 17371.550781 255.934708 1638.73999 259.142792 2679.300049 314.872894 1739.23999 317.852936 1719.040039 325.909027 1632.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295271 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)19-12(3)17(23)20-15(18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=QIFMMMQOWAMFTO-LBBQAWJBSA-N PUBMED=AP_187.mzML:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295271 SCANS=12020 56.699219 1241.040039 59.107891 1330.650024 62.283989 1371.52002 67.82872 1398.969971 68.287453 1236.140015 78.620888 1275.160034 86.092323 2016.050049 86.097137 29483.109375 93.070343 3077.909912 97.494003 1632.959961 100.997307 1458.660034 103.054733 9156.709961 105.070091 2669.5 119.073212 9048.030273 120.081078 115591.273438 131.08548 7149.279785 132.101456 4191.399902 146.060074 18657.789062 148.112106 45139.570312 150.996521 1455.439941 164.070999 7870.319824 192.101898 214377.484375 199.06633 1526.609985 220.096466 5034.620117 227.187805 1634.619995 259.142487 2161.22998 318.574432 1445.900024 324.16861 1711.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016295273 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-7(2)12(22)19(14(16)17)6-4-5-9(15)11(21)18-10(8(3)20)13(23)24/h8-10,20H,1,4-6,15H2,2-3H3,(H3,16,17)(H,18,21)(H,23,24)/t8-,9+,10+/m1/s1 INCHIAUX=GSTSRFPFMOKYDH-UTLUCORTSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295273 SCANS=12021 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295275 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-aspartic acid (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-26-8-7-14(20)18-12(9-11-5-3-2-4-6-11)16(23)19-13(17(24)25)10-15(21)22/h2-6,12-13H,7-10H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)/t12-,13-/m0/s1 INCHIAUX=OHQUEQZXFAWTHE-STQMWFEESA-N PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295275 SCANS=12022 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295277 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(16-11(17)5-7-21-3)13(18)15-10(14(19)20)6-8-22-4/h9-10,12H,5-8H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=WOBFDVXLJSATMR-JQWIXIFHSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295277 SCANS=12023 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016295279 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(16-11(17)5-7-21-3)13(18)15-10(14(19)20)6-8-22-4/h9-10,12H,5-8H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=WOBFDVXLJSATMR-JQWIXIFHSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295279 SCANS=12024 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016295281 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)16-12(9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=YVBANYYCHDRZKO-SCVCMEIPSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295281 SCANS=12025 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016295282 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)16-12(9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=YVBANYYCHDRZKO-SCVCMEIPSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295282 SCANS=12026 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016295284 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O6/c1-9(2)15(22)19-14(10(3)20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h4-7,10,13-14,20-21H,1,8H2,2-3H3,(H,18,23)(H,19,22)(H,24,25)/t10-,13+,14+/m1/s1 INCHIAUX=GGJGWFAPPRNKDG-SWHYSGLUSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295284 SCANS=12027 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016295287 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-8(4-6-23-2)12(19)15-9(13(20)21)7-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=SRHWBNZRZCGJPD-IUCAKERBSA-N PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295287 SCANS=12028 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016295289 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-valine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O7/c1-6(2)11(13(21)22)15-12(20)8(5-10(18)19)14-9(17)4-7(3)16/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,11-/m0/s1 INCHIAUX=YGUPLUFMDTZEAA-ZEMFGHSESA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295289 SCANS=12029 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295290 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-FOGDFJRCSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295290 SCANS=12030 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016295292 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-FOGDFJRCSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295292 SCANS=12031 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016295295 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=YPHJTNHEXWANIB-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295295 SCANS=12032 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016295297 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=YPHJTNHEXWANIB-DVRYWGNFSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295297 SCANS=12033 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016295298 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-12(2)8-18(25)22-16(19(26)23-17(11-24)20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,21,24H,3,8-9,11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t12?,16-,17-/m0/s1 INCHIAUX=CPEFWSQKUPLOSM-XZNKJRRYSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295298 SCANS=12034 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016295301 PEPMASS=305.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-cysteine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H16N2O6S/c1-5(2)9(16)12-6(3-8(14)15)10(17)13-7(4-20)11(18)19/h6-7,20H,1,3-4H2,2H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=IAOBWLJZZYZPGL-BQBZGAKWSA-N PUBMED=AP_187.mzML:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295301 SCANS=12035 51.502029 1004.309998 51.605141 1176.359985 53.867378 1046.050049 67.255501 1319.099976 71.254333 1355.819946 72.081482 5500.660156 74.006767 3593.600098 76.022163 1669.469971 84.045067 24567.589844 84.08149 6208.160156 86.990578 1664.02002 88.040123 1807.589966 90.976967 2727.179932 94.663857 1350.819946 98.060707 2637.100098 102.12825 1829.650024 105.000847 5449.100098 107.241791 1294.790039 108.939461 1430.280029 114.018913 2626.409912 116.071098 11114.169922 118.086159 3164.47998 122.027046 4726.27002 128.07074 1990.349976 133.031952 3032.879883 140.016983 1951.069946 141.347183 1453.140015 142.032425 3923.429932 142.049774 1744.339966 144.102127 17271.589844 148.042694 28746.509766 160.060135 2355.149902 170.117935 4669.810059 177.022141 2827.040039 181.060272 3329.889893 185.037964 4762.689941 187.052643 2502.820068 194.048203 43212.261719 199.072495 1480.52002 207.317749 1790.959961 231.043045 6544.970215 241.135223 1671.800049 242.029327 1366.910034 259.073822 4642.879883 259.128662 3088.77002 305.080536 3788.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016295303 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-leucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)4-10(14(22)23)16-13(21)9(6-12(19)20)15-11(18)5-8(3)17/h7-10,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t8?,9-,10-/m0/s1 INCHIAUX=RBKDLSBQBARNOR-AGROOBSYSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295303 SCANS=12036 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295305 PEPMASS=257.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-alanine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H16N2O5/c1-4-5-8(15)12-6(2)10(16)13-9(7(3)14)11(17)18/h6-7,9,14H,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t6-,7+,9-/m0/s1 INCHIAUX=PYCRNLLGOIGQJX-OOZYFLPDSA-N PUBMED=AP_187.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295305 SCANS=12037 51.215599 1210.369995 55.272598 939.559998 59.02063 1155.689941 61.89328 1038.349976 68.050209 2564.320068 70.065826 3076.899902 84.045036 3050.919922 85.039978 2970.800049 85.076309 1442.130005 90.846474 1319.790039 91.451401 1115.640015 92.587357 1349.380005 96.081093 2655.909912 97.065369 2098.459961 98.096809 1516.98999 98.682457 1185.589966 99.435608 1400.040039 100.039833 6348.990234 111.05545 4278.120117 113.07132 15798.019531 118.04998 1415.930054 128.070831 12025.389648 139.050003 3218.139893 139.086258 8678.610352 141.102097 5898.549805 153.272568 1175.26001 157.097168 18131.75 169.147293 1336.280029 181.345016 1294.650024 185.092194 24165.330078 185.127884 7472.52002 211.143799 1842.910034 257.113281 7308.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016295307 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-alanine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(14-9(15)5-6-19-4)11(16)13-8(3)12(17)18/h7-8,10H,5-6H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=HVIIAXAWJSMDML-WPRPVWTQSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295307 SCANS=12038 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016295309 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-isoleucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(14(22)23)16-13(21)9(6-11(19)20)15-10(18)5-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t7-,8?,9-,12-/m0/s1 INCHIAUX=ISHPNCBYHQWJIS-QIBUCQJQSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295309 SCANS=12039 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295311 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-valine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(12(18)19)14-11(17)8(4)13-9(16)5-7(3)15/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=BIABWHFJTXLYHB-CFGJQEBVSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295311 SCANS=12040 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016295313 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295313 SCANS=12041 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295315 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295315 SCANS=12042 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295317 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295317 SCANS=12043 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295319 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-9(13(20)21)6-7-12(19)16-10(8-17)14(22)23/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=SUJVDERYDWFNNR-UWVGGRQHSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295319 SCANS=12044 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295321 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-8(20)5-6-11(21)18-9(2)12(22)19-10(13(23)24)4-3-7-17-14(15)16/h9-10H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=OHUQOUJIOOSLMJ-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295321 SCANS=12045 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295323 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=RXAYUNVPODXIGI-VHSXEESVSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295323 SCANS=12046 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295325 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N4O5/c1-7(2)11(14(22)23)18-13(21)10(17-12(20)8(3)19)4-9-5-15-6-16-9/h5-7,10-11H,4H2,1-3H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=GKVAWTAJRZUIOA-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295325 SCANS=12047 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016295327 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11+/m1/s1 INCHIAUX=DGMDSOCJUXXXDX-WUIGSMQYSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295327 SCANS=12048 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295329 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11+/m1/s1 INCHIAUX=DGMDSOCJUXXXDX-WUIGSMQYSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295329 SCANS=12049 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016295331 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)19-12(7-20)14(22)18-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,12+/m0/s1 INCHIAUX=QQCTWOQBVIVGGG-CLGJWYQZSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295331 SCANS=12050 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016295333 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-alanine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-IUCAKERBSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295333 SCANS=12051 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016295335 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=AIPNZTFXTDZEHB-KOLCDFICSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295335 SCANS=12052 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295337 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=AIPNZTFXTDZEHB-KOLCDFICSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295337 SCANS=12053 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016295339 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C30H50N2O5/c1-3-4-5-15-20-26(33)21-16-10-8-6-7-9-11-17-22-28(34)32-27(23-25-18-13-12-14-19-25)29(35)31-24(2)30(36)37/h12-14,18-19,24,26-27,33H,3-11,15-17,20-23H2,1-2H3,(H,31,35)(H,32,34)(H,36,37)/t24-,26?,27-/m0/s1 INCHIAUX=WZEPHFCSIYOXRO-VNBODJOOSA-N PUBMED=AP_187.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295339 SCANS=12054 54.09885 1671.530029 56.704369 1332.47998 67.909019 1701.310059 77.870003 1685.589966 81.070732 3784.51001 84.08149 14329.620117 92.547447 3522.389893 93.07048 3972.550049 95.086113 4648.990234 105.070389 3570.219971 107.086014 3630.27002 109.101639 4017.040039 119.085953 2079.290039 121.101486 2839.629883 129.102585 2559.01001 130.085739 2053.780029 131.085968 4243.410156 133.101089 4552.490234 135.116135 3189.47998 143.0858 2969.5 145.101089 7406.870117 147.115936 3469.26001 149.132523 2113.860107 155.084976 1853.469971 157.101044 2877.209961 159.116867 8296.19043 161.132919 3505.939941 161.59874 1934.719971 183.117477 2002.0 187.149139 2350.340088 199.148361 6201.209961 201.165741 2497.0 211.147766 3960.629883 213.164169 3444.850098 215.180893 2449.389893 227.178574 3006.320068 229.158981 2050.580078 230.400894 2232.98999 239.178665 2228.840088 253.195816 2495.889893 255.211639 2340.850098 286.364899 2152.73999 309.258331 8142.910156 319.242523 4974.290039 337.250763 4227.620117 366.889587 2126.73999 427.835876 1900.119995 465.345154 2781.51001 483.35791 5955.419922 501.369354 13616.200195 519.379089 66330.46875 519.456055 3734.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016295340 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C30H50N2O5/c1-3-4-5-15-20-26(33)21-16-10-8-6-7-9-11-17-22-28(34)32-27(23-25-18-13-12-14-19-25)29(35)31-24(2)30(36)37/h12-14,18-19,24,26-27,33H,3-11,15-17,20-23H2,1-2H3,(H,31,35)(H,32,34)(H,36,37)/t24-,26?,27-/m0/s1 INCHIAUX=WZEPHFCSIYOXRO-VNBODJOOSA-N PUBMED=AP_187.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295340 SCANS=12055 55.06654 1582.280029 57.426041 1548.849976 60.426861 1510.099976 84.081467 14983.450195 93.070824 2105.360107 95.085716 3039.209961 102.57592 1751.949951 105.070473 2479.659912 107.086021 2954.929932 112.051521 1980.369995 114.483673 1683.160034 129.101883 1944.77002 130.0867 3633.120117 133.101395 2380.780029 135.116882 1949.219971 143.085754 3236.939941 145.101044 4247.799805 147.115143 2822.52002 151.736221 1838.119995 159.117035 4489.660156 169.101654 2407.899902 185.132614 2027.469971 199.147842 2682.189941 201.164154 2392.090088 211.147812 3697.409912 213.163177 2671.030029 253.195633 3674.679932 255.210327 4207.419922 289.476807 1831.050049 289.632355 2022.98999 309.222198 2071.159912 309.257416 5190.140137 319.239838 4155.540039 337.254059 4589.100098 355.26001 2502.070068 438.334503 5194.640137 456.346375 8804.509766 483.358093 8932.740234 501.369476 21335.810547 519.379456 38235.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016295343 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-12(7-20)14(22)19-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=VCOSUBXSEUOXQS-WEBCLNCGSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295343 SCANS=12056 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016295345 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295345 SCANS=12057 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016295347 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295347 SCANS=12058 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016295349 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295349 SCANS=12059 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295350 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)14-10(7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=WEPATOKMELUEIQ-WEDXCCLWSA-N PUBMED=AP_187.mzML:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295350 SCANS=12060 52.041519 1151.77002 53.126011 1116.689941 56.05032 3457.540039 67.055161 1896.400024 68.104187 1165.949951 69.358414 1203.390015 70.798973 1313.719971 72.090736 1231.27002 77.724518 1372.390015 82.065697 2755.050049 84.044998 1962.819946 84.081459 72646.148438 86.932182 1394.150024 87.044807 1395.680054 98.060417 5682.060059 100.076118 12682.969727 105.055382 2167.780029 106.127777 1358.089966 110.060577 8209.700195 112.076157 1624.25 112.112587 13967.620117 118.06546 6392.109863 127.086777 24079.150391 128.07077 96741.398438 130.065201 13312.469727 132.080933 11385.740234 142.064957 1531.52002 143.073013 1633.030029 144.080994 6517.740234 146.060165 28711.220703 153.066071 14845.339844 155.118179 3353.27002 156.10199 234532.875 159.091766 65067.570312 159.101852 1214.0 160.075378 2909.939941 166.991623 1603.22998 168.080887 2882.179932 170.060181 8034.290039 170.851379 1760.5 173.128204 2094.100098 186.091171 11125.25 188.070618 64812.660156 195.09285 2068.840088 199.107147 13343.820312 205.097122 12002.919922 213.101898 6661.72998 213.865814 1543.0 219.444275 1684.949951 227.118912 2615.790039 245.130081 32475.359375 273.122772 3454.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016295352 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)14-10(7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=WEPATOKMELUEIQ-WEDXCCLWSA-N PUBMED=AP_187.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295352 SCANS=12061 53.985661 1031.380005 54.13699 1175.859985 69.07045 2342.25 70.066002 1548.199951 74.024544 2355.300049 77.002037 1240.780029 86.09697 6561.450195 91.288841 1176.180054 102.055458 8373.490234 110.632759 1247.800049 112.076576 1396.199951 116.070747 6775.049805 130.086136 5925.120117 132.065826 3075.25 142.086533 1430.160034 148.042511 4226.75 158.11763 56640.308594 161.060028 3811.590088 199.10881 1549.209961 273.100311 3856.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016295355 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-proline (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=OVTVHEXOMGMSRN-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295355 SCANS=12062 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295357 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tryptophan_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-11(2)18(20(27)28)23-19(26)16(22-17(25)8-12(3)24)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t12?,16-,18-/m0/s1 INCHIAUX=UOHIRFHWVKWECV-YSAJCMGZSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295357 SCANS=12063 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016295359 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14+/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-UONOGXRCSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295359 SCANS=12064 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016295361 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14+/m0/s1 INCHIAUX=VHNPSFJPERVJMR-KCGOBWAISA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295361 SCANS=12065 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016295362 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295362 SCANS=12066 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295365 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295365 SCANS=12067 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295366 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295366 SCANS=12068 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295368 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)12(22)19(14(16)17)6-4-5-9(15)11(21)18-10(7-20)13(23)24/h3,9-10,20H,4-7,15H2,1-2H3,(H3,16,17)(H,18,21)(H,23,24)/b8-3+/t9-,10-/m0/s1 INCHIAUX=VWJIAHPOYKLVRA-JQYSZMLTSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295368 SCANS=12069 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295370 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(19)8-14(20)18-13(9-12-6-4-3-5-7-12)15(21)17-11(2)16(22)23/h3-7,10-11,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10?,11-,13-/m0/s1 INCHIAUX=DLVZBRHAFSUCHI-KUNJKIHDSA-N PUBMED=AP_187.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295370 SCANS=12070 51.817261 1019.320007 52.6521 1181.680054 61.476601 1158.52002 62.457829 1261.550049 63.066872 1174.709961 79.221741 1478.22998 81.720444 1271.98999 86.060692 4255.589844 87.044724 1805.930054 91.438927 1253.060059 96.832138 1408.75 99.619667 1324.800049 103.054527 3767.830078 104.071114 10672.849609 105.070343 1658.719971 119.072617 3411.949951 120.080994 45675.980469 131.085876 2115.939941 146.060181 7762.490234 148.112106 13814.669922 164.07045 3076.100098 192.101883 73493.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016295372 PEPMASS=487.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)30-24-28(33)31-26(29(34)35)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26H,2-8,11-15,19,22-24H2,1H3,(H,30,32)(H,31,33)(H,34,35)/b10-9-/t26-/m0/s1 INCHIAUX=VLQBVXKJCBMHLJ-IMHHWWNFSA-N PUBMED=AP_187.mzML:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295372 SCANS=12071 51.882099 1357.439941 56.02198 1560.650024 57.013828 1417.839966 57.259159 1355.949951 58.1968 1466.530029 60.418301 1398.689941 60.626381 1449.640015 64.066422 1452.619995 132.080276 2124.320068 146.060303 7790.390137 159.09111 11730.299805 188.070633 27619.220703 205.097 12978.419922 277.581207 1735.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016295374 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)11-6(3)9(15)12-7(4-13)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,14)(H,12,15)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=SOHVTLRQECFXBN-BQBZGAKWSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295374 SCANS=12072 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295376 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295376 SCANS=12073 51.898319 1091.810059 54.14315 1307.949951 56.671089 1276.819946 56.790661 1257.560059 62.32851 1489.189941 69.920021 1422.839966 71.063507 1249.329956 74.606689 1234.02002 77.722237 1253.849976 82.237999 1285.530029 92.547501 2051.25 103.054916 3471.639893 105.070374 2889.790039 119.073273 4212.27002 120.0811 47634.660156 131.085968 2883.620117 133.856003 1300.449951 146.060425 8139.72998 148.11232 20234.509766 164.070908 3753.040039 176.073761 1821.719971 187.591309 1380.349976 192.101944 78005.046875 207.359482 1753.099976 307.130341 6040.200195 325.198608 2387.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016295379 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N5O5/c1-7(2)10(18-11(21)8(3)20)12(22)19-14(16)17-6-4-5-9(15)13(23)24/h7,9-10H,4-6,15H2,1-3H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10-/m0/s1 INCHIAUX=KLXQWAJIRFCERL-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295379 SCANS=12074 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295381 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=NWDFIPOJZGNTPY-DQRKKKBRSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295381 SCANS=12075 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295383 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-DQRKKKBRSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295383 SCANS=12076 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295385 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RETPSBVAZUMLHQ-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295385 SCANS=12077 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016295387 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RETPSBVAZUMLHQ-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295387 SCANS=12078 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016295388 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)22-16(11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,25)(H,22,24)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=MDKOVXKZLXXAJB-RLCCDNCMSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295388 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295388 SCANS=12079 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016295391 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-leucine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AHWGTURAFDABRZ-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295391 SCANS=12080 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016295393 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-leucine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AHWGTURAFDABRZ-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295393 SCANS=12081 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295395 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GVBSDQLAATXTIO-CFGJQEBVSA-N PUBMED=AP_187.mzML:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295395 SCANS=12082 52.041519 1151.77002 53.126011 1116.689941 56.05032 3457.540039 67.055161 1896.400024 68.104187 1165.949951 69.358414 1203.390015 70.798973 1313.719971 72.090736 1231.27002 77.724518 1372.390015 82.065697 2755.050049 84.044998 1962.819946 84.081459 72646.148438 86.932182 1394.150024 87.044807 1395.680054 98.060417 5682.060059 100.076118 12682.969727 105.055382 2167.780029 106.127777 1358.089966 110.060577 8209.700195 112.076157 1624.25 112.112587 13967.620117 118.06546 6392.109863 127.086777 24079.150391 128.07077 96741.398438 130.065201 13312.469727 132.080933 11385.740234 142.064957 1531.52002 143.073013 1633.030029 144.080994 6517.740234 146.060165 28711.220703 153.066071 14845.339844 155.118179 3353.27002 156.10199 234532.875 159.091766 65067.570312 159.101852 1214.0 160.075378 2909.939941 166.991623 1603.22998 168.080887 2882.179932 170.060181 8034.290039 170.851379 1760.5 173.128204 2094.100098 186.091171 11125.25 188.070618 64812.660156 195.09285 2068.840088 199.107147 13343.820312 205.097122 12002.919922 213.101898 6661.72998 213.865814 1543.0 219.444275 1684.949951 227.118912 2615.790039 245.130081 32475.359375 273.122772 3454.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016295397 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(16-10(17)5-6-23-3)13(20)15-9(14(21)22)7-11(18)19/h8-9,12H,4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-,12-/m0/s1 INCHIAUX=XZKGDVFOANPGEZ-AUTRQRHGSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295397 SCANS=12083 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295399 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-9(6-11(18)19)12(20)15-8(13(21)22)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=LXNWFXYNCTTWAQ-NPPUSCPJSA-M PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295399 SCANS=12084 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016295401 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)11-5-9(15)12-7(6-13)10(16)17/h2,7,13H,1,3-6H2,(H,11,14)(H,12,15)(H,16,17)/t7-/m0/s1 INCHIAUX=ISNKWXOCUCZHEY-ZETCQYMHSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295401 SCANS=12085 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295403 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-14(16)17-7-4-5-9(15)13(23)24/h3,6,9-10,20H,2,4-5,7-8,15H2,1H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/b6-3+/t9-,10-/m0/s1 INCHIAUX=CFHICIYRFLTRQH-YEXVBOHQSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295403 SCANS=12086 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295405 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=WZSQACDSEMHHOX-JKSUJKDBSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295405 SCANS=12087 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016295407 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)19-14(10-13-8-5-4-6-9-13)17(23)20-15(11-21)18(24)25/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=TUHGPGNJDJOOPN-ZRNAQANOSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295407 SCANS=12088 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016295409 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PZUXOYLBOBWAGH-HOTGVXAUSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295409 SCANS=12089 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016295412 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-6(13)3-4-8(14)12-7(2)10(17)11-5-9(15)16/h7H,3-5H2,1-2H3,(H,11,17)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=GKPBOUTXBHJFAY-ZETCQYMHSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295412 SCANS=12090 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295414 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=YAPYTQOOOFYAGD-IYZHVSIOSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295414 SCANS=12091 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295416 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=YAPYTQOOOFYAGD-IYZHVSIOSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295416 SCANS=12092 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016295418 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-8(19)3-4-12(20)17-9(2)13(21)18-11(14(22)23)5-10-6-15-7-16-10/h6-7,9,11H,3-5H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t9-,11-/m0/s1 INCHIAUX=GBQPSBOPWFBARJ-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295418 SCANS=12093 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016295420 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295420 SCANS=12094 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295421 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295421 SCANS=12095 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295423 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295423 SCANS=12096 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295426 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C30H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(34)32-27(29(35)31-24(2)30(36)37)23-25-19-21-26(33)22-20-25/h19-22,24,27,33H,3-18,23H2,1-2H3,(H,31,35)(H,32,34)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=WZPGOQVCDINFBL-IGKIAQTJSA-N PUBMED=AP_187.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295426 SCANS=12097 54.09885 1671.530029 56.704369 1332.47998 67.909019 1701.310059 77.870003 1685.589966 81.070732 3784.51001 84.08149 14329.620117 92.547447 3522.389893 93.07048 3972.550049 95.086113 4648.990234 105.070389 3570.219971 107.086014 3630.27002 109.101639 4017.040039 119.085953 2079.290039 121.101486 2839.629883 129.102585 2559.01001 130.085739 2053.780029 131.085968 4243.410156 133.101089 4552.490234 135.116135 3189.47998 143.0858 2969.5 145.101089 7406.870117 147.115936 3469.26001 149.132523 2113.860107 155.084976 1853.469971 157.101044 2877.209961 159.116867 8296.19043 161.132919 3505.939941 161.59874 1934.719971 183.117477 2002.0 187.149139 2350.340088 199.148361 6201.209961 201.165741 2497.0 211.147766 3960.629883 213.164169 3444.850098 215.180893 2449.389893 227.178574 3006.320068 229.158981 2050.580078 230.400894 2232.98999 239.178665 2228.840088 253.195816 2495.889893 255.211639 2340.850098 286.364899 2152.73999 309.258331 8142.910156 319.242523 4974.290039 337.250763 4227.620117 366.889587 2126.73999 427.835876 1900.119995 465.345154 2781.51001 483.35791 5955.419922 501.369354 13616.200195 519.379089 66330.46875 519.456055 3734.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016295428 PEPMASS=519.381 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C30H50N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(34)32-27(29(35)31-24(2)30(36)37)23-25-19-21-26(33)22-20-25/h19-22,24,27,33H,3-18,23H2,1-2H3,(H,31,35)(H,32,34)(H,36,37)/t24-,27-/m0/s1 INCHIAUX=WZPGOQVCDINFBL-IGKIAQTJSA-N PUBMED=AP_187.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295428 SCANS=12098 55.06654 1582.280029 57.426041 1548.849976 60.426861 1510.099976 84.081467 14983.450195 93.070824 2105.360107 95.085716 3039.209961 102.57592 1751.949951 105.070473 2479.659912 107.086021 2954.929932 112.051521 1980.369995 114.483673 1683.160034 129.101883 1944.77002 130.0867 3633.120117 133.101395 2380.780029 135.116882 1949.219971 143.085754 3236.939941 145.101044 4247.799805 147.115143 2822.52002 151.736221 1838.119995 159.117035 4489.660156 169.101654 2407.899902 185.132614 2027.469971 199.147842 2682.189941 201.164154 2392.090088 211.147812 3697.409912 213.163177 2671.030029 253.195633 3674.679932 255.210327 4207.419922 289.476807 1831.050049 289.632355 2022.98999 309.222198 2071.159912 309.257416 5190.140137 319.239838 4155.540039 337.254059 4589.100098 355.26001 2502.070068 438.334503 5194.640137 456.346375 8804.509766 483.358093 8932.740234 501.369476 21335.810547 519.379456 38235.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016295430 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-glutamate_L-valine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(14(22)23)16-13(21)9(4-5-11(19)20)15-10(18)6-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8?,9-,12-/m0/s1 INCHIAUX=DCXHHSKDVASBPC-XSSOSWMYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295430 SCANS=12099 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295432 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H24N4O5/c1-8(2)4-12(21)19-13(9(3)20)14(22)18-11(15(23)24)5-10-6-16-7-17-10/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9-,11+,13+/m1/s1 INCHIAUX=PHWOPADBPGJPOR-CDMKHQONSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295432 SCANS=12100 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016295434 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h2,7,13H,1,3-6H2,(H,11,17)(H,12,14)(H,15,16)/t7-/m1/s1 INCHIAUX=KRZGAQCOONLGJJ-SSDOTTSWSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295434 SCANS=12101 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295436 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)9(16)12-8(6(3)13)10(17)11-4-7(14)15/h6,8,13H,1,4H2,2-3H3,(H,11,17)(H,12,16)(H,14,15)/t6-,8+/m1/s1 INCHIAUX=UBICECIECBJDOH-SVRRBLITSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295436 SCANS=12102 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295438 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-26-8-7-14(20)18-12(10-15(21)22)16(23)19-13(17(24)25)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)/p-1/t12-,13-/m0/s1 INCHIAUX=SIBDUMIVOWKBGF-STQMWFEESA-M PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295438 SCANS=12103 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295440 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=RRCACLOLSOERIF-GJZGRUSLSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295440 SCANS=12104 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295442 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=RRCACLOLSOERIF-GJZGRUSLSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295442 SCANS=12105 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016295444 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-13(9-11-5-7-12(21)8-6-11)16(23)19-14(10-20)17(24)25/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14-/m0/s1 INCHIAUX=GXBJPEZHFIQLSU-NVFZZLLCSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295444 SCANS=12106 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016295446 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)18-10(7-20)12(22)19-14(16)17-6-4-5-9(15)13(23)24/h3,9-10,20H,4-7,15H2,1-2H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/b8-3+/t9-,10-/m0/s1 INCHIAUX=GJKNLIFUBXKSMA-JQYSZMLTSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295446 SCANS=12107 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295448 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295448 SCANS=12108 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295451 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295451 SCANS=12109 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295453 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295453 SCANS=12110 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295454 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)19(14(16)17)7-4-5-9(15)12(22)18-10(8-20)13(23)24/h2,9-10,20H,1,3-8,15H2,(H3,16,17)(H,18,22)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=VDZCIMBEVAFHIP-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295454 SCANS=12111 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295456 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295456 SCANS=12112 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295458 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295458 SCANS=12113 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295460 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295460 SCANS=12114 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295462 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-10(5-9-6-15-8-16-9)13(21)18-11(7-19)14(22)23/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=UEHIFYPVIVKHAB-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295462 SCANS=12115 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016295464 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295464 SCANS=12116 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016295466 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295466 SCANS=12117 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016295468 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295468 SCANS=12118 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295470 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295470 SCANS=12119 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295473 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295473 SCANS=12120 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295475 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295475 SCANS=12121 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295476 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295476 SCANS=12122 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295479 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295479 SCANS=12123 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295481 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-9(6-7-12(19)20)13(21)16-10(8-17)14(22)23/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=NHHIAJQNRIQNSK-UWVGGRQHSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295481 SCANS=12124 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295483 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(19)16-9(13(20)21)5-6-11(18)15-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=WTOMYBVSZCVEQI-AGROOBSYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295483 SCANS=12125 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295485 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-YUIIUQSRSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295485 SCANS=12126 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295487 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-YUIIUQSRSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295487 SCANS=12127 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016295489 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-aspartic acid (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-9(7-16)12(20)15-8(13(21)22)6-11(18)19/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t8-,9+/m0/s1 INCHIAUX=XUJRDUVLDOMGNL-DTWKUNHWSA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295489 SCANS=12128 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295491 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-12(2)16(20-15(21)9-10-25-3)17(22)19-14(18(23)24)11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=JZIXSVLNBFXGFL-HOCLYGCPSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295491 SCANS=12129 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016295493 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295493 SCANS=12130 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295495 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295495 SCANS=12131 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295497 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295497 SCANS=12132 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295499 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)[O-])C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)15-9(13(21)22)6-11(18)14-8(12(19)20)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=NAYDJCHOMRVYBY-NPPUSCPJSA-M PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295499 SCANS=12133 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016295501 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-UTLUCORTSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295501 SCANS=12134 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295503 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295503 SCANS=12135 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295505 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295505 SCANS=12136 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295507 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295507 SCANS=12137 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295509 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)19-14(9-20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/b10-3+/t13-,14+/m0/s1 INCHIAUX=RHOMKTQXGMAPDX-RACZDPBRSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295509 SCANS=12138 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016295511 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h2,7,13H,1,3-6H2,(H,11,17)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=KRZGAQCOONLGJJ-ZETCQYMHSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295511 SCANS=12139 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295512 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_glycine_L-valine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(10(16)17)12-7(14)4-11-9(15)6(3)13/h5,8H,4H2,1-3H3,(H,11,15)(H,12,14)(H,16,17)/t8-/m0/s1 INCHIAUX=QLFCWVLJEJSYKI-QMMMGPOBSA-N PUBMED=AP_187.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295512 SCANS=12140 65.395981 1225.790039 70.065964 25215.330078 73.566353 1244.140015 84.081093 1551.060059 86.097092 4031.580078 93.965401 1178.569946 98.096992 13303.700195 102.055611 6477.149902 106.838623 1219.589966 114.055367 9934.669922 114.0783 1447.48999 116.070969 19146.359375 125.071152 29822.560547 142.086349 154708.75 153.066025 6054.379883 153.732727 1261.819946 157.076614 2836.820068 170.080948 7036.859863 171.07637 21999.099609 171.089676 2331.370117 181.060745 9258.160156 185.070938 3629.969971 198.702286 1140.660034 199.07164 9778.099609 201.38031 1144.170044 213.066605 1773.630005 235.681656 1284.199951 245.092636 3907.419922 245.114395 2427.419922 245.185013 1462.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016295514 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-N PUBMED=AP_187.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295514 SCANS=12141 52.471451 1312.170044 56.05027 2040.880005 63.417229 1285.790039 67.160027 1147.26001 70.664383 1433.640015 76.022148 3633.699951 82.029129 1631.930054 84.040207 2174.409912 84.045082 31934.140625 84.630692 1301.930054 89.63427 1270.660034 105.000526 1745.300049 114.037659 2585.060059 122.027267 11403.69043 128.070877 13704.679688 130.049942 35017.53125 142.032135 41544.640625 148.042862 2060.48999 156.065948 3652.179932 170.026672 4123.810059 174.076172 4316.209961 188.037628 43655.398438 202.071091 13055.0 259.075958 2391.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016295516 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-14(16)17-7-4-5-9(15)13(23)24/h2,9-10,20H,1,3-8,15H2,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10-/m0/s1 INCHIAUX=ADOZWPGCBKWXIB-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295516 SCANS=12142 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295518 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-threonine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)13-8(5-20)11(17)14-10(7(3)15)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=RUKKNEVRQMSVOR-WEDXCCLWSA-N PUBMED=AP_187.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295518 SCANS=12143 57.190289 1152.719971 61.01255 1216.060059 70.178436 1446.849976 72.081451 1681.339966 72.275208 1363.060059 74.061859 1412.099976 76.022369 2952.790039 77.842644 1324.920044 86.097092 14627.839844 92.552719 1414.780029 102.055458 10824.339844 103.83683 1475.01001 106.027382 1232.01001 110.381142 1502.689941 114.585007 1272.469971 127.058182 2407.419922 127.586067 1367.670044 132.102219 3291.820068 148.042725 14369.120117 158.117554 62278.871094 209.777084 1688.119995 216.105789 2247.189941 261.12735 2036.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016295520 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=CYVRFMWBVLNUTE-AWAZDUCLSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295520 SCANS=12144 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295523 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295523 SCANS=12145 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295525 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295525 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295525 SCANS=12146 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295526 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295526 SCANS=12147 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295528 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=LPCWMQNCQHIMFT-ZOCYIJKUSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295528 SCANS=12148 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016295530 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=LPCWMQNCQHIMFT-ZOCYIJKUSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295530 SCANS=12149 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016295532 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295532 SCANS=12150 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016295534 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295534 SCANS=12151 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016295536 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295536 SCANS=12152 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295538 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=UAMVYLSMLKZPDR-ZJUUUORDSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295538 SCANS=12153 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295540 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H20N4O5/c1-7(2)12(20)18-11(8(3)19)13(21)17-10(14(22)23)4-9-5-15-6-16-9/h5-6,8,10-11,19H,1,4H2,2-3H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t8-,10+,11+/m1/s1 INCHIAUX=DRFNKTAVFUXTOR-MIMYLULJSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295540 SCANS=12154 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016295542 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295542 SCANS=12155 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295544 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295544 SCANS=12156 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295546 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295546 SCANS=12157 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295548 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295548 SCANS=12158 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016295550 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_187.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295550 SCANS=12159 58.065899 4035.610107 60.117901 1167.390015 68.79541 1118.800049 72.078018 1972.359985 72.081596 17399.009766 74.024353 1504.079956 79.345016 1191.380005 86.097122 9925.929688 101.722153 1433.310059 102.055428 59044.851562 102.33007 1348.77002 107.069153 1243.160034 114.128151 6793.220215 116.07077 3930.110107 118.086594 2898.25 120.570862 1474.640015 125.146439 1498.27002 130.085999 2628.199951 144.101852 8838.94043 158.117569 251226.453125 172.096741 1618.75 184.617279 1325.900024 184.764526 1366.959961 186.112595 15431.669922 211.14447 2410.879883 256.380035 1492.719971 280.190826 1398.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016295552 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295552 SCANS=12160 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295554 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(10-20)17(23)24/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=HBXXMZIJGRKNHV-RGUNJIMZSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295554 SCANS=12161 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016295556 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295556 SCANS=12162 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295558 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295558 SCANS=12163 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295560 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295560 SCANS=12164 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295562 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-histidine_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H24N4O5/c1-8(2)4-12(21)18-11(5-10-6-16-7-17-10)14(22)19-13(9(3)20)15(23)24/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9-,11+,13+/m1/s1 INCHIAUX=YBPSZASSACCTHY-CDMKHQONSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295562 SCANS=12165 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016295564 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(19)15-9(13(20)21)6-10(18)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=QOUVXJOWKDOIDB-VDXOJMHISA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295564 SCANS=12166 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295565 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-12(8-20)14(22)19-11(15(23)24)6-10-7-16-9-17-10/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=ZJSSUSSRYHJNNP-NWDGAFQWSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295565 SCANS=12167 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016295568 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-12(8-20)14(22)19-11(15(23)24)6-10-7-16-9-17-10/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=ZJSSUSSRYHJNNP-RYUDHWBXSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295568 SCANS=12168 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016295570 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295570 SCANS=12169 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295572 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295572 SCANS=12170 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295574 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295574 SCANS=12171 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295575 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-valine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-7(2)11(13(20)21)15-10(17)6-8(12(18)19)14-9(16)4-5-22-3/h7-8,11H,4-6H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t8-,11-/m0/s1 INCHIAUX=LDTISTOJHMGRFA-KWQFWETISA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295575 SCANS=12172 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295577 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)15-9(6-10(18)19)13(21)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=NBFKJSIICSSBFQ-VDXOJMHISA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295577 SCANS=12173 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295579 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-9(7-11(17)18)12(19)15-8(13(20)21)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=IRHDMNFVCAKDEP-IUCAKERBSA-N PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295579 SCANS=12174 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016295581 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295581 SCANS=12175 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295583 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295583 SCANS=12176 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295586 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295586 SCANS=12177 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295588 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=BJAXWYIGSLMRPV-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295588 SCANS=12178 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016295590 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)19-14(9-20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/b10-3+/t13-,14-/m0/s1 INCHIAUX=RHOMKTQXGMAPDX-POIIIUBBSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295590 SCANS=12179 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016295592 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_glycine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)14-11(8(2)15)12(19)13-7-10(17)18/h8,11,15H,3-7H2,1-2H3,(H,13,19)(H,14,16)(H,17,18)/t8-,11+/m1/s1 INCHIAUX=XDAXXAKPABPKCD-KCJUWKMLSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295592 SCANS=12180 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016295594 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)18-12(2)16(22)19-14(17(23)24)10-13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=RIUMDQHEGILAFO-JSGCOSHPSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295594 SCANS=12181 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016295595 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=XVHVCKXUWMOGEA-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295595 SCANS=12182 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295597 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-aspartic acid (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O7/c1-6(2)11(15-9(17)4-7(3)16)12(20)14-8(13(21)22)5-10(18)19/h6-8,11,16H,4-5H2,1-3H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7?,8-,11-/m0/s1 INCHIAUX=SFCFAKAOBXVHBI-ZEMFGHSESA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295597 SCANS=12183 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295599 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-threonine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-16(11(3)21)18(25)26/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=OSGYLNBINGMHEU-WPGHFRTFSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295599 SCANS=12184 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295601 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-threonine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-16(11(3)21)18(25)26/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=OSGYLNBINGMHEU-WPGHFRTFSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295601 SCANS=12185 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016295603 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-12(7-20)14(22)19-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12+/m0/s1 INCHIAUX=VCOSUBXSEUOXQS-CLGJWYQZSA-N PUBMED=AP_187.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295603 SCANS=12186 51.748692 1135.310059 52.86834 1301.859985 58.065929 1725.390015 70.080544 1170.869995 74.006683 15343.490234 74.024483 2238.26001 83.060966 6463.180176 86.09684 6071.029785 90.055656 1981.089966 92.016823 1704.939941 93.045189 4729.870117 95.060829 6905.310059 97.15416 1256.359985 97.842567 1307.98999 102.001183 7053.339844 102.055496 24333.5 110.071663 194449.203125 111.055382 1863.160034 114.128143 2224.699951 117.99617 1850.859985 120.011559 3563.120117 130.086502 4538.600098 131.993774 1846.27002 136.050552 29036.650391 146.026978 18356.359375 148.006363 32499.390625 154.061234 4798.52002 156.076843 192456.0625 158.117569 55326.171875 164.001389 7022.959961 164.046036 3528.76001 166.060898 4021.080078 177.998734 12192.269531 182.092438 74253.570312 192.032852 10004.860352 194.048676 3097.219971 205.994965 1589.170044 210.087311 15148.660156 223.020813 3017.649902 228.097153 11608.419922 249.134811 8385.280273 295.043091 1783.829956 295.141205 4232.77002 295.176666 13728.240234 323.173584 3798.570068 341.182098 57920.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016295605 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)19-14(16)17-7-4-5-9(15)12(22)18-10(8-20)13(23)24/h2,9-10,20H,1,3-8,15H2,(H,18,22)(H,23,24)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=VLSICRJSHPXUFM-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295605 SCANS=12187 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295607 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-9(13(23)24)5-4-7-17-14(15)16/h2,9-10,20H,1,3-8H2,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=AKVIOXMJWUGDRX-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295607 SCANS=12188 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295609 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295609 SCANS=12189 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295611 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295611 SCANS=12190 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295613 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295613 SCANS=12191 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295615 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-4-7(2)10(17)13-8(6-14)11(18)12-5-9(15)16/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,17)(H,15,16)/t7?,8-/m1/s1 INCHIAUX=CPXQMDZRDVNNAZ-BRFYHDHCSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295615 SCANS=12192 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016295617 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14+/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-UONOGXRCSA-N PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295617 SCANS=12193 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295619 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)19-10(7-20)12(22)18-9(13(23)24)5-4-6-17-14(15)16/h3,9-10,20H,4-7H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)(H4,15,16,17)/b8-3+/t9-,10+/m0/s1 INCHIAUX=RJNVQDCZSOIFBV-PGNDRMTNSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295619 SCANS=12194 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295621 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-11(2)18(23-17(25)8-12(3)24)19(26)22-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t12?,16-,18-/m0/s1 INCHIAUX=MAKFMGISDWVNJN-YSAJCMGZSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295621 SCANS=12195 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016295623 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(2)7-14(20)17-9-15(21)18-13(16(22)23)8-11-3-5-12(19)6-4-11/h3-6,10,13,19H,7-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=HSNRNEQMAKYNFD-ZDUSSCGKSA-N PUBMED=AP_187.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295623 SCANS=12196 51.817261 1019.320007 52.6521 1181.680054 61.476601 1158.52002 62.457829 1261.550049 63.066872 1174.709961 79.221741 1478.22998 81.720444 1271.98999 86.060692 4255.589844 87.044724 1805.930054 91.438927 1253.060059 96.832138 1408.75 99.619667 1324.800049 103.054527 3767.830078 104.071114 10672.849609 105.070343 1658.719971 119.072617 3411.949951 120.080994 45675.980469 131.085876 2115.939941 146.060181 7762.490234 148.112106 13814.669922 164.07045 3076.100098 192.101883 73493.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016295625 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-9(7-11(17)18)12(19)15-8(13(20)21)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-1/t8-,9-/m0/s1 INCHIAUX=IRHDMNFVCAKDEP-IUCAKERBSA-M PUBMED=AP_187.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295625 SCANS=12197 56.050571 1880.97998 61.011551 8096.450195 63.069969 1230.319946 84.045143 8505.139648 85.911957 1367.920044 89.655037 1356.430054 94.337196 1704.540039 104.053574 2123.419922 106.206734 1232.219971 110.072067 5450.450195 122.06057 1518.599976 128.070847 16694.330078 130.050247 5736.580078 148.060913 2097.300049 150.059158 2697.610107 156.066055 2967.070068 168.066513 3784.51001 170.063553 1864.109985 174.075775 3983.419922 176.074173 25125.210938 176.088226 1779.089966 192.113159 2155.600098 202.071747 2280.909912 202.289322 1404.150024 216.069717 6444.879883 353.698334 1771.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016295627 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-11(2)8-15(21)18-14(10-20)16(22)19-13(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=DSQDBPSHKDGPFT-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295627 SCANS=12198 53.66391 1343.0 55.054981 1840.160034 56.789398 1507.550049 57.490398 1241.920044 60.51347 1336.98999 60.925442 1399.810059 70.267517 1468.640015 71.962608 1303.48999 72.08152 12371.660156 81.043472 1293.280029 98.060532 9725.820312 100.112503 3975.570068 110.776199 1340.540039 116.070976 43209.738281 120.081093 20781.710938 124.667198 1454.589966 142.600601 1512.199951 144.10199 125018.820312 144.159851 1519.369995 166.086761 4911.779785 172.096695 5335.990234 180.2659 1424.560059 245.779297 1598.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295629 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-SCVCMEIPSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295629 SCANS=12199 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016295631 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-SCVCMEIPSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295631 SCANS=12200 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016295633 PEPMASS=365.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-glutamate (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7S/c1-23-7-5-11(17)15-9(6-8-24-2)13(20)16-10(14(21)22)3-4-12(18)19/h9-10H,3-8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-2/t9-,10-/m0/s1 INCHIAUX=RBDDXQBDYXEREP-UWVGGRQHSA-L PUBMED=AP_187.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295633 SCANS=12201 55.535389 1316.189941 58.995838 1673.800049 60.990669 1298.150024 72.081512 11852.44043 74.006653 12901.519531 76.022232 5404.490234 85.982224 1447.540039 87.026993 2219.340088 102.001381 13779.009766 102.037804 4197.430176 102.596687 1712.290039 104.053162 1782.209961 114.054962 2067.800049 118.086517 2638.080078 118.999092 1510.089966 133.576111 1862.089966 146.027145 41127.53125 148.04274 15005.980469 173.07515 1716.560059 174.022202 5479.700195 192.068756 1949.420044 201.069427 5113.160156 220.063751 85684.921875 220.597412 1579.199951 248.058685 5284.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295635 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-leucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-8(2)6-10(14(21)22)16-13(20)9(7-12(18)19)15-11(17)4-5-23-3/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-1/t9-,10-/m0/s1 INCHIAUX=BWNCOCLHQJOODT-UWVGGRQHSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295635 SCANS=12202 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295637 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C14H20N4O5/c1-7(2)11(18-12(20)8(3)19)13(21)17-10(14(22)23)4-9-5-15-6-16-9/h5-7,10-11H,4H2,1-3H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NQIHQPNOQDUAQE-QWRGUYRKSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295637 SCANS=12203 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016295639 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=RXAYUNVPODXIGI-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295639 SCANS=12204 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295641 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-isoleucine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(14(22)23)16-13(21)9(6-11(19)20)15-10(18)5-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t7-,8?,9-,12-/m0/s1 INCHIAUX=ISHPNCBYHQWJIS-QIBUCQJQSA-N PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295641 SCANS=12205 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295643 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-aspartic acid (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O7/c1-7(2)11(15-9(16)4-5-22-3)12(19)14-8(13(20)21)6-10(17)18/h7-8,11H,4-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t8-,11-/m0/s1 INCHIAUX=LRUNXNDVHVHCGL-KWQFWETISA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295643 SCANS=12206 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295645 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-glutamate (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-9(6-16)12(20)15-8(13(21)22)3-4-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/t8-,9+/m0/s1 INCHIAUX=YIVCFCJSSQXDDW-DTWKUNHWSA-L PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295645 SCANS=12207 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295647 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295647 SCANS=12208 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295650 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295650 SCANS=12209 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295652 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295652 SCANS=12210 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295653 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295653 SCANS=12211 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295655 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295655 SCANS=12212 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295657 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295657 SCANS=12213 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295660 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295660 SCANS=12214 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295662 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)22-16(19(26)23-18(12(3)24)20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=LPXKTZJWVRDQDY-PUECVXPYSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295662 SCANS=12215 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016295663 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-aspartic acid (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(20)7-14(21)18-12(8-11-5-3-2-4-6-11)16(24)19-13(17(25)26)9-15(22)23/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,21)(H,19,24)(H,22,23)(H,25,26)/t10?,12-,13-/m0/s1 INCHIAUX=UQIQWXXWIQFNSV-OLPBLLBXSA-N PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295663 SCANS=12216 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295665 PEPMASS=369.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-cysteine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-13(8-11-3-5-12(20)6-4-11)16(22)19-14(9-25)17(23)24/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=HFMGVZMDCKPFCU-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295665 SCANS=12217 51.131142 1252.390015 51.65086 1145.800049 52.29163 1088.660034 52.56308 1040.48999 53.363209 1136.77002 53.43457 1326.650024 56.980862 1274.609985 65.201263 1351.829956 73.139954 1337.390015 84.361816 1379.72998 101.079979 1466.040039 103.054893 2346.73999 104.053169 4685.040039 105.07016 2094.820068 110.788254 1837.849976 119.07325 4003.169922 120.07254 1959.709961 120.081062 40779.019531 131.085861 2003.030029 133.031647 1647.209961 138.373459 1486.630005 146.060181 2868.389893 148.112274 13828.019531 148.235596 1412.800049 164.070602 2748.840088 192.101898 60124.359375 333.879425 1630.25 382.194122 1512.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016295667 PEPMASS=369.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-cysteine (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-13(8-11-3-5-12(20)6-4-11)16(22)19-14(9-25)17(23)24/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=HFMGVZMDCKPFCU-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295667 SCANS=12218 56.050308 2118.080078 61.011532 10798.370117 62.197659 1445.23999 84.340233 1532.310059 89.385948 1284.73999 91.05497 1792.439941 92.5541 1609.949951 103.054581 7020.580078 104.053383 8629.280273 105.070236 2878.409912 119.073387 5067.180176 120.081093 77454.203125 128.070953 11697.629883 131.085144 4455.689941 133.031815 2505.22998 146.059891 10211.790039 148.112122 26399.310547 149.361008 1666.089966 150.058548 5100.759766 164.070618 5177.839844 166.087372 1996.959961 176.074005 20440.380859 181.836624 1511.930054 192.101898 107293.921875 220.097137 1797.180054 331.579224 1588.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016295669 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)19-14(16)17-6-4-5-9(15)12(22)18-10(7-20)13(23)24/h3,9-10,20H,4-7,15H2,1-2H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/b8-3+/t9-,10-/m0/s1 INCHIAUX=QOZQTTWFVDPQAW-JQYSZMLTSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295669 SCANS=12219 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295671 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-10(18)15-9(4-5-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=NNEKMVQMHQBABC-PTRXPTGYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295671 SCANS=12220 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295673 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295673 SCANS=12221 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016295675 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m1/s1 INCHIAUX=CYVRFMWBVLNUTE-CFUOYWMPSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295675 SCANS=12222 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295677 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QBZZVYAZSA-N PUBMED=AP_187.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295677 SCANS=12223 55.661228 1276.969971 58.15855 1617.930054 62.82835 1404.400024 63.358589 1340.97998 70.065948 63850.089844 91.870506 1558.160034 96.41909 1498.130005 98.090988 3107.639893 98.09697 34923.839844 114.055443 26288.449219 118.065498 1902.969971 130.065323 49660.089844 142.086334 493901.0 144.080841 2484.22998 146.059799 3718.469971 159.091095 4659.549805 170.060257 7920.339844 170.0811 27361.039062 185.055359 1095.130005 185.070999 29739.439453 188.070938 11570.160156 208.822021 1921.560059 245.372818 1651.839966 282.123718 30472.039062 289.087311 2921.590088 310.119568 3577.919922 310.154938 16999.029297 328.128876 1945.670044 328.165192 42331.628906 356.162079 3313.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016295679 PEPMASS=347.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-histidine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H22N4O4/c1-2-3-4-7-15(22)20-13(9-12-10-18-11-19-12)16(23)21-8-5-6-14(21)17(24)25/h1,10-11,13-14H,3-9H2,(H,18,19)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=QQAVKGQQGDDGCW-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295679 SCANS=12224 50.83667 1248.380005 58.066029 10445.900391 68.05024 2439.280029 68.535721 1651.459961 70.065697 2435.040039 72.081429 7226.200195 74.024353 5389.529785 75.209358 1904.47998 79.671692 1618.77002 82.053352 1834.209961 83.061089 9193.30957 84.081451 57464.238281 91.054817 38240.289062 95.060928 172086.953125 99.102898 1716.630005 102.055389 35595.429688 102.763992 2145.429932 105.316368 1736.329956 107.049591 2869.320068 112.087311 364867.5625 112.112442 140512.140625 113.071228 25487.439453 114.055511 1895.849976 116.070686 8404.469727 118.065483 3490.679932 119.049477 44576.851562 121.065247 12348.820312 122.071533 65574.953125 128.070816 2050.669922 129.138733 53480.941406 130.086365 36506.578125 135.067795 27044.839844 136.075729 122617.570312 138.06604 8550.660156 144.044846 2492.389893 144.080826 16856.400391 144.102005 6119.75 145.105545 3843.969971 147.080582 7640.660156 155.117966 33200.300781 156.101944 4801.720215 159.113007 5489.209961 162.054825 46263.289062 164.106918 43760.289062 180.065704 8939.110352 181.097229 2627.699951 184.108002 5057.410156 187.107925 2742.97998 194.08017 10094.110352 198.124969 4326.839844 199.107468 12916.860352 201.159485 10071.030273 208.096771 116430.773438 213.160416 2406.830078 222.111023 3284.02002 227.139709 8438.509766 238.155258 6255.720215 255.181625 4870.359863 256.166351 5191.069824 273.180237 18708.849609 284.196625 24722.140625 290.208313 4663.080078 301.129181 56213.828125 301.222656 12109.620117 329.161255 13951.94043 330.23819 42797.859375 347.1716 226715.453125 347.264862 333545.84375 361.359589 1930.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016295681 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-N PUBMED=AP_187.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295681 SCANS=12225 52.471451 1312.170044 56.05027 2040.880005 63.417229 1285.790039 67.160027 1147.26001 70.664383 1433.640015 76.022148 3633.699951 82.029129 1631.930054 84.040207 2174.409912 84.045082 31934.140625 84.630692 1301.930054 89.63427 1270.660034 105.000526 1745.300049 114.037659 2585.060059 122.027267 11403.69043 128.070877 13704.679688 130.049942 35017.53125 142.032135 41544.640625 148.042862 2060.48999 156.065948 3652.179932 170.026672 4123.810059 174.076172 4316.209961 188.037628 43655.398438 202.071091 13055.0 259.075958 2391.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016295683 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_glycine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-7(2)4-9(15)13-8(6-14)11(18)12-5-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m1/s1 INCHIAUX=VMYZFKIQDYFBJF-BRFYHDHCSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295683 SCANS=12226 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016295685 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-11(2)16(20-15(22)9-12(3)21)17(23)19-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,16-/m0/s1 INCHIAUX=HCENRDLBZKJFGJ-DBQWNMKUSA-N PUBMED=AP_187.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295685 SCANS=12227 53.002079 1132.030029 62.2495 1243.689941 69.070587 8250.410156 74.024323 5735.390137 79.477272 1324.859985 86.097061 9294.110352 102.049026 2447.649902 102.055473 34748.179688 102.179649 1634.01001 112.075974 2449.909912 114.128067 4696.47998 120.073433 2036.189941 120.081169 24463.199219 130.086426 25249.679688 158.117569 204373.15625 166.086258 5123.259766 186.112198 3709.280029 307.350677 1479.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016295687 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-valine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(12(17)18)14-11(16)8(3)13-9(15)5-6-19-4/h7-8,10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=DNEPIUPIRIVNQN-WPRPVWTQSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295687 SCANS=12228 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016295689 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(20)7-14(21)18-12(9-15(22)23)16(24)19-13(17(25)26)8-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,21)(H,19,24)(H,22,23)(H,25,26)/t10?,12-,13-/m0/s1 INCHIAUX=MGNWFNVFBYRKDP-OLPBLLBXSA-N PUBMED=AP_187.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295689 SCANS=12229 54.52367 1372.619995 56.050491 1214.530029 56.312801 1326.790039 57.91354 1311.719971 69.65966 1496.369995 72.61425 1383.280029 77.002808 1371.640015 84.045174 6733.419922 93.070549 2310.790039 97.257156 1577.430054 101.342613 1404.119995 102.055473 2249.219971 103.055107 6703.540039 105.070282 1696.550049 119.073753 6907.839844 120.081093 70285.429688 128.070679 9024.969727 130.050537 3194.820068 131.0858 1877.26001 146.060272 13206.719727 148.060364 7658.560059 148.112167 23602.150391 156.065659 3655.139893 164.070847 3765.919922 166.086517 1689.27002 174.076889 5150.569824 192.101929 107900.953125 203.516739 1449.5 338.842316 1445.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016295691 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295691 SCANS=12230 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295693 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295693 SCANS=12231 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295694 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295694 SCANS=12232 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295696 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-2-3-4-9-18(25)22-17(12-24)19(26)23-16(20(27)28)10-13-11-21-15-8-6-5-7-14(13)15/h5-8,11,16-17,21,24H,2-4,9-10,12H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=WRJJUQJJPSGPNU-IRXDYDNUSA-N PUBMED=AP_187.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295696 SCANS=12233 50.185928 1204.02002 69.070587 3348.98999 74.024452 2496.219971 86.096977 4050.48999 94.750389 1321.939941 96.709633 1291.930054 102.055511 16424.869141 112.075958 2292.090088 114.128021 2046.97998 118.065643 2004.829956 130.065216 3202.01001 130.086243 16208.339844 132.080872 2134.070068 144.081223 2136.139893 146.060028 13448.919922 147.691925 1628.98999 158.117615 85752.03125 159.091797 31700.5 188.070633 32714.109375 205.097321 11816.450195 234.048264 1802.420044 296.913727 1691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016295698 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-YUIIUQSRSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295698 SCANS=12234 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295700 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-YUIIUQSRSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295700 SCANS=12235 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016295702 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-2-3-4-5-9(15)12-6-10(16)13-8(7-14)11(17)18/h8,14H,2-7H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t8-/m0/s1 INCHIAUX=BQFUXAWJSDFRJS-QMMMGPOBSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295702 SCANS=12236 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016295704 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(6-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t7?,8-,9+,12+/m1/s1 INCHIAUX=SPDWKSMUFKRETE-CDLSRNGISA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295704 SCANS=12237 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295706 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12+/m1/s1 INCHIAUX=LNGYVOHLILPFCO-PWSUYJOCSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295706 SCANS=12238 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016295708 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12+/m1/s1 INCHIAUX=LNGYVOHLILPFCO-PWSUYJOCSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295708 SCANS=12239 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016295710 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14+/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-CTVYXODSSA-N PUBMED=AP_187.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295710 SCANS=12240 70.065941 102710.742188 71.419273 1329.430054 75.999397 1241.280029 96.081062 2575.100098 98.096947 61986.761719 114.055359 36908.339844 116.070953 9144.009766 118.084122 2060.22998 119.281113 1452.72998 120.080978 13194.5 142.086349 768294.5625 146.060196 35900.890625 148.112274 2866.800049 170.081146 62412.429688 192.101868 13244.849609 215.117905 44988.75 243.112625 60307.789062 271.108398 4785.930176 289.120239 3529.580078 289.154419 8530.599609 335.510803 1917.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016295712 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-10(20)3-8-15(22)18-11(2)16(23)19-14(17(24)25)9-12-4-6-13(21)7-5-12/h4-7,11,14,21H,3,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t11-,14-/m0/s1 INCHIAUX=ZSVVDSAXOCBSDL-FZMZJTMJSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295712 SCANS=12241 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016295714 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-valine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O7/c1-6(2)11(13(21)22)15-12(20)8(5-10(18)19)14-9(17)4-7(3)16/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t7?,8-,11-/m0/s1 INCHIAUX=YGUPLUFMDTZEAA-ZEMFGHSESA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295714 SCANS=12242 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295716 PEPMASS=305.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-cysteine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6S/c1-5(2)9(15)13-6(10(16)17)3-8(14)12-7(4-20)11(18)19/h6-7,20H,1,3-4H2,2H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=WMYFQFYWHJBPEF-BQBZGAKWSA-N PUBMED=AP_187.mzML:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295716 SCANS=12243 51.502029 1004.309998 51.605141 1176.359985 53.867378 1046.050049 67.255501 1319.099976 71.254333 1355.819946 72.081482 5500.660156 74.006767 3593.600098 76.022163 1669.469971 84.045067 24567.589844 84.08149 6208.160156 86.990578 1664.02002 88.040123 1807.589966 90.976967 2727.179932 94.663857 1350.819946 98.060707 2637.100098 102.12825 1829.650024 105.000847 5449.100098 107.241791 1294.790039 108.939461 1430.280029 114.018913 2626.409912 116.071098 11114.169922 118.086159 3164.47998 122.027046 4726.27002 128.07074 1990.349976 133.031952 3032.879883 140.016983 1951.069946 141.347183 1453.140015 142.032425 3923.429932 142.049774 1744.339966 144.102127 17271.589844 148.042694 28746.509766 160.060135 2355.149902 170.117935 4669.810059 177.022141 2827.040039 181.060272 3329.889893 185.037964 4762.689941 187.052643 2502.820068 194.048203 43212.261719 199.072495 1480.52002 207.317749 1790.959961 231.043045 6544.970215 241.135223 1671.800049 242.029327 1366.910034 259.073822 4642.879883 259.128662 3088.77002 305.080536 3788.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016295718 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295718 SCANS=12244 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295719 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295719 SCANS=12245 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295721 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295721 SCANS=12246 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295723 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-7(2)4-9(15)12-5-10(16)13-8(6-14)11(17)18/h7-8,14H,3-6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=RGYANLDCDSTXOG-MQWKRIRWSA-N PUBMED=AP_187.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295723 SCANS=12247 53.32523 971.080017 61.013809 1119.069946 69.070534 3416.350098 71.692101 1215.079956 74.024277 3065.840088 84.561378 1210.099976 86.097023 7727.47998 90.815292 1204.329956 102.055397 15644.44043 112.075958 2042.339966 114.128151 1429.339966 116.070633 1315.969971 129.102448 2538.679932 130.086426 9480.080078 158.117554 70095.796875 186.112488 1806.060059 186.142624 1332.969971 215.139496 6737.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016295725 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)19-14(16(22)18-11(3)17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=RSMZCWSOPGXLOZ-FZMZJTMJSA-N PUBMED=AP_187.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295725 SCANS=12248 65.128822 1119.589966 78.362137 1501.150024 85.567963 1258.48999 100.076118 8622.269531 101.060219 6368.359863 103.054451 3129.959961 110.295418 1558.97998 118.08654 15587.280273 118.094162 2323.919922 119.073036 4487.700195 120.0811 44044.019531 131.085602 1513.75 146.060104 5911.399902 148.112228 16897.800781 164.070908 1874.180054 192.101959 71345.84375 193.279129 1754.069946 204.870193 1358.209961 272.518372 1539.780029 341.988617 1629.380005 347.708984 1600.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016295727 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)19-14(16(22)18-11(3)17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=RSMZCWSOPGXLOZ-FZMZJTMJSA-N PUBMED=AP_187.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295727 SCANS=12249 52.75703 1150.339966 52.759918 1322.550049 56.830471 1138.97998 65.784309 1250.25 65.974289 1525.670044 72.081467 3887.600098 103.054787 2810.47998 119.072937 3347.139893 120.081039 43326.089844 123.414368 1329.680054 131.086395 1703.050049 146.060181 4524.540039 148.112167 16293.379883 150.826309 1277.280029 164.072464 1840.219971 164.336761 1371.599976 192.101883 81478.203125 220.09816 2403.52002 275.457672 1389.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016295729 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-alanine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)19-14(16(22)18-11(3)17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=RSMZCWSOPGXLOZ-FZMZJTMJSA-N PUBMED=AP_187.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295729 SCANS=12250 53.66391 1343.0 55.054981 1840.160034 56.789398 1507.550049 57.490398 1241.920044 60.51347 1336.98999 60.925442 1399.810059 70.267517 1468.640015 71.962608 1303.48999 72.08152 12371.660156 81.043472 1293.280029 98.060532 9725.820312 100.112503 3975.570068 110.776199 1340.540039 116.070976 43209.738281 120.081093 20781.710938 124.667198 1454.589966 142.600601 1512.199951 144.10199 125018.820312 144.159851 1519.369995 166.086761 4911.779785 172.096695 5335.990234 180.2659 1424.560059 245.779297 1598.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295731 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=VHZUELOBSSGTQO-WPRPVWTQSA-N PUBMED=AP_187.mzML:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295731 SCANS=12251 52.041519 1151.77002 53.126011 1116.689941 56.05032 3457.540039 67.055161 1896.400024 68.104187 1165.949951 69.358414 1203.390015 70.798973 1313.719971 72.090736 1231.27002 77.724518 1372.390015 82.065697 2755.050049 84.044998 1962.819946 84.081459 72646.148438 86.932182 1394.150024 87.044807 1395.680054 98.060417 5682.060059 100.076118 12682.969727 105.055382 2167.780029 106.127777 1358.089966 110.060577 8209.700195 112.076157 1624.25 112.112587 13967.620117 118.06546 6392.109863 127.086777 24079.150391 128.07077 96741.398438 130.065201 13312.469727 132.080933 11385.740234 142.064957 1531.52002 143.073013 1633.030029 144.080994 6517.740234 146.060165 28711.220703 153.066071 14845.339844 155.118179 3353.27002 156.10199 234532.875 159.091766 65067.570312 159.101852 1214.0 160.075378 2909.939941 166.991623 1603.22998 168.080887 2882.179932 170.060181 8034.290039 170.851379 1760.5 173.128204 2094.100098 186.091171 11125.25 188.070618 64812.660156 195.09285 2068.840088 199.107147 13343.820312 205.097122 12002.919922 213.101898 6661.72998 213.865814 1543.0 219.444275 1684.949951 227.118912 2615.790039 245.130081 32475.359375 273.122772 3454.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016295733 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295733 SCANS=12252 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295735 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295735 SCANS=12253 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295737 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295737 SCANS=12254 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295739 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-UMNHJUIQSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295739 SCANS=12255 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016295741 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-isoleucine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-UMNHJUIQSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295741 SCANS=12256 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295743 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11-/m0/s1 INCHIAUX=JTPJWNSMAJVYCL-SEUFLZDSSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295743 SCANS=12257 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016295745 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)19(14(16)17)7-4-5-9(15)12(22)18-10(8-20)13(23)24/h3,6,9-10,20H,2,4-5,7-8,15H2,1H3,(H3,16,17)(H,18,22)(H,23,24)/b6-3+/t9-,10-/m0/s1 INCHIAUX=IBUGTGANYBMBSG-YEXVBOHQSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295745 SCANS=12258 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295747 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LHZOEEZGQCPVFP-KBPBESRZSA-N PUBMED=AP_187.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295747 SCANS=12259 56.318771 1314.75 59.70533 1350.079956 65.269577 1312.030029 70.062393 1748.040039 70.065964 30794.710938 98.096977 16513.949219 106.723557 1650.26001 113.532829 1543.339966 114.055206 13229.419922 125.882973 1733.319946 142.086319 241521.125 144.045105 1999.459961 148.042877 2036.540039 162.054916 15084.129883 169.226669 1758.109985 170.081223 18748.919922 228.202606 1545.719971 231.112503 5629.930176 236.359039 1766.290039 259.107605 18678.070312 305.114349 2164.080078 305.149323 4976.819824 END IONS BEGIN IONS TITLE=CCMSLIB00016295749 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-9(5-4-7-17-14(15)16)12(22)19-10(8-20)13(23)24/h3,6,9-10,20H,2,4-5,7-8H2,1H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/b6-3+/t9-,10-/m0/s1 INCHIAUX=FBCDCVHOTNNDPR-YEXVBOHQSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295749 SCANS=12260 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295751 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-alanine (known isomers: 20; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)14-10(8(4)15)11(17)13-7(3)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=VUKDFZTYCQWUPG-XKSSXDPKSA-N PUBMED=AP_187.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295751 SCANS=12261 53.442879 935.27002 57.48381 1078.180054 62.36544 1189.01001 65.215973 1208.660034 69.070892 2705.120117 74.024612 2751.909912 80.811111 1297.459961 86.097298 5006.359863 95.761543 1223.25 102.055412 13217.94043 105.198441 1510.579956 112.075798 1437.890015 114.128433 2991.810059 116.071243 5038.299805 130.086334 8934.80957 153.211777 1343.170044 158.117523 98570.773438 186.112671 2709.290039 202.52858 1214.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016295753 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-glutamate (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(16-10(18)6-8(3)17)13(21)15-9(14(22)23)4-5-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-2/t8?,9-,12-/m0/s1 INCHIAUX=QXPXXKAHTLPPDZ-XSSOSWMYSA-L PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295753 SCANS=12262 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295755 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartate_L-threonine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(5-10(18)19)12(20)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t7-,8+,11+/m1/s1 INCHIAUX=BAGVQLCKVUQJCJ-FYBVGQRMSA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295755 SCANS=12263 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295757 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=UAMVYLSMLKZPDR-UWVGGRQHSA-N PUBMED=AP_187.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295757 SCANS=12264 51.248531 1214.400024 53.31604 1135.119995 61.011559 7994.27002 61.014229 1290.699951 70.065918 39529.679688 74.649612 1243.300049 75.170036 1229.72998 90.174133 1393.319946 98.096909 18314.109375 98.771698 1325.280029 104.05304 2527.679932 114.05545 13820.950195 115.773758 1303.680054 116.070427 2113.330078 142.086349 281675.28125 151.087006 5090.560059 155.845566 1411.140015 169.062317 1547.97998 170.081253 24128.349609 173.039841 1358.530029 179.081665 14013.769531 197.091904 5811.509766 225.086868 9864.490234 226.326904 1551.449951 227.084534 8510.759766 230.181717 1508.670044 271.1297 2045.459961 271.625763 1413.77002 273.126282 5494.640137 319.131714 1783.180054 END IONS BEGIN IONS TITLE=CCMSLIB00016295759 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(18(24)25)20-17(23)14(19-15(22)8-9-26-3)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=PPTQKSVGTQZFLA-HOCLYGCPSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295759 SCANS=12265 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295761 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(18(24)25)20-17(23)14(19-15(22)8-9-26-3)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=PPTQKSVGTQZFLA-HOCLYGCPSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295761 SCANS=12266 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016295763 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)15-9(5-6-11(18)19)13(21)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=LICYSENNCACVDG-AGROOBSYSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295763 SCANS=12267 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295765 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=JINVPVVZLAKZFM-NHCYSSNCSA-N PUBMED=AP_187.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295765 SCANS=12268 53.223339 1457.280029 55.055141 6142.02002 56.29781 1475.680054 58.065948 3860.73999 62.02462 1288.98999 69.070717 19615.429688 71.518356 1405.310059 72.077599 2267.120117 72.081581 32231.449219 74.024498 11386.719727 81.790756 1705.800049 85.616798 1373.349976 86.097076 41144.371094 88.039864 3260.310059 90.055321 1826.150024 94.457993 1442.189941 98.060593 14592.919922 99.972427 1462.26001 100.112457 10441.839844 102.055443 76302.6875 112.076141 9564.30957 114.12825 9566.769531 116.070976 67623.539062 118.086731 4876.790039 124.388763 1623.040039 130.08638 59676.859375 132.101883 2727.52002 133.493744 1395.939941 144.10199 224444.640625 154.998077 1523.48999 158.117599 466352.78125 158.319458 1607.939941 172.096786 12061.790039 186.112579 24705.539062 190.52002 1583.119995 211.144363 3557.409912 230.136719 1489.829956 230.584946 1534.5 248.648926 1506.040039 257.185089 2047.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016295767 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=JINVPVVZLAKZFM-NHCYSSNCSA-N PUBMED=AP_187.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295767 SCANS=12269 50.067871 1245.329956 54.689709 1404.849976 67.527344 1408.48999 81.270531 1403.97998 114.049637 1397.02002 116.824608 1486.040039 212.089783 9617.830078 226.105103 11171.209961 269.291748 1780.48999 317.162659 1620.26001 325.172821 34324.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295769 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)16-9-14(20)17-12(15(21)22)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t12-/m0/s1 INCHIAUX=BJPVQCLXAVQFKE-LBPRGKRZSA-N PUBMED=AP_187.mzML:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295769 SCANS=12270 51.898319 1091.810059 54.14315 1307.949951 56.671089 1276.819946 56.790661 1257.560059 62.32851 1489.189941 69.920021 1422.839966 71.063507 1249.329956 74.606689 1234.02002 77.722237 1253.849976 82.237999 1285.530029 92.547501 2051.25 103.054916 3471.639893 105.070374 2889.790039 119.073273 4212.27002 120.0811 47634.660156 131.085968 2883.620117 133.856003 1300.449951 146.060425 8139.72998 148.11232 20234.509766 164.070908 3753.040039 176.073761 1821.719971 187.591309 1380.349976 192.101944 78005.046875 207.359482 1753.099976 307.130341 6040.200195 325.198608 2387.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016295770 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(16-11(18)7-9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=LPFURUSZEYHWNT-CIZBPJNJSA-N PUBMED=AP_187.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295770 SCANS=12271 50.84491 1355.660034 51.989849 1262.319946 56.050289 2640.040039 61.008572 1775.699951 61.011551 31734.179688 72.081947 1675.609985 79.308891 1304.449951 86.09716 14998.519531 90.976929 1912.0 98.720154 1475.849976 100.075783 1432.189941 102.055367 16127.349609 104.053337 4941.120117 114.128387 1845.880005 116.070663 2788.699951 128.070816 49787.058594 132.10202 4235.350098 142.086288 2132.51001 146.081406 4081.23999 150.057953 3381.52002 158.117599 70773.773438 176.074051 105976.882812 186.112061 2555.780029 204.068253 4837.209961 220.708679 1529.640015 237.79538 1647.800049 241.154129 3532.389893 276.177612 1831.420044 287.159393 5452.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016295772 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(16-11(18)7-9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=LPFURUSZEYHWNT-CIZBPJNJSA-N PUBMED=AP_187.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295772 SCANS=12272 53.544479 1157.349976 56.050251 1648.0 61.011429 5845.569824 64.140778 1153.439941 69.070671 3285.699951 70.870621 1355.349976 74.024437 3231.610107 75.638298 1578.469971 86.097038 5564.02002 91.987694 1487.030029 102.055481 16517.460938 104.22821 1392.099976 112.07592 1913.040039 114.127983 1521.819946 128.070755 12415.230469 130.086288 9965.490234 142.086105 4185.200195 150.058517 4785.990234 151.705933 1896.660034 157.587097 1444.180054 158.117538 94155.109375 176.073944 18149.580078 186.113235 2270.399902 224.355881 1731.199951 329.234406 1874.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016295774 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=AIPNZTFXTDZEHB-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295774 SCANS=12273 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295776 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=AIPNZTFXTDZEHB-ONGXEEELSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295776 SCANS=12274 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016295778 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-valine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)11(13(21)22)15-10(18)5-8(12(19)20)14-9(17)4-7(3)16/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t7?,8-,11-/m0/s1 INCHIAUX=NRNNGOBUHIRMSK-ZEMFGHSESA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295778 SCANS=12275 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295780 PEPMASS=318.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-threonine_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)NC(=O)CC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H19N3O7/c1-5(16)9(15-10(19)6(2)17)11(20)14-8(18)4-3-7(13)12(21)22/h5,7,9,16H,3-4,13H2,1-2H3,(H,15,19)(H,21,22)(H,14,18,20)/t5-,7+,9+/m1/s1 INCHIAUX=ZWTRDUGWANRHEL-SHRPOTNHSA-N PUBMED=AP_187.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295780 SCANS=12276 50.94738 1212.97998 51.644642 1062.849976 67.040604 1188.329956 80.102463 1224.660034 83.061096 1287.060059 84.045097 5718.970215 84.081337 1432.900024 86.096977 5137.049805 98.233131 1333.01001 100.62767 1211.130005 101.726624 1442.780029 102.055443 4257.700195 111.055603 9708.280273 112.019333 1255.589966 112.039932 2871.600098 120.0812 4336.450195 128.070938 4045.949951 137.034409 1672.900024 141.138916 7930.299805 144.081604 2074.209961 146.059998 2393.429932 154.454285 1623.800049 155.044357 3597.5 156.065491 25944.160156 159.091965 2093.080078 166.086899 1978.030029 183.076508 16863.490234 184.060715 1917.459961 188.070236 4675.169922 205.096649 2667.120117 210.529022 1877.199951 211.071335 7537.740234 221.626724 1445.97998 231.114029 1547.609985 232.99527 1777.280029 262.059723 2707.860107 273.109528 7321.209961 277.1203 1567.180054 300.118347 2443.73999 318.183411 4510.25 END IONS BEGIN IONS TITLE=CCMSLIB00016295782 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(5-11(18)19)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=PQGRBCLKMPIFDG-NPPUSCPJSA-M PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295782 SCANS=12277 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295783 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)18-11(3)16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HSFVZPXADZWUSA-FZMZJTMJSA-N PUBMED=AP_187.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295783 SCANS=12278 65.128822 1119.589966 78.362137 1501.150024 85.567963 1258.48999 100.076118 8622.269531 101.060219 6368.359863 103.054451 3129.959961 110.295418 1558.97998 118.08654 15587.280273 118.094162 2323.919922 119.073036 4487.700195 120.0811 44044.019531 131.085602 1513.75 146.060104 5911.399902 148.112228 16897.800781 164.070908 1874.180054 192.101959 71345.84375 193.279129 1754.069946 204.870193 1358.209961 272.518372 1539.780029 341.988617 1629.380005 347.708984 1600.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016295785 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)18-11(3)16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HSFVZPXADZWUSA-FZMZJTMJSA-N PUBMED=AP_187.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295785 SCANS=12279 52.75703 1150.339966 52.759918 1322.550049 56.830471 1138.97998 65.784309 1250.25 65.974289 1525.670044 72.081467 3887.600098 103.054787 2810.47998 119.072937 3347.139893 120.081039 43326.089844 123.414368 1329.680054 131.086395 1703.050049 146.060181 4524.540039 148.112167 16293.379883 150.826309 1277.280029 164.072464 1840.219971 164.336761 1371.599976 192.101883 81478.203125 220.09816 2403.52002 275.457672 1389.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016295787 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-tyrosine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)18-11(3)16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HSFVZPXADZWUSA-FZMZJTMJSA-N PUBMED=AP_187.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295787 SCANS=12280 53.66391 1343.0 55.054981 1840.160034 56.789398 1507.550049 57.490398 1241.920044 60.51347 1336.98999 60.925442 1399.810059 70.267517 1468.640015 71.962608 1303.48999 72.08152 12371.660156 81.043472 1293.280029 98.060532 9725.820312 100.112503 3975.570068 110.776199 1340.540039 116.070976 43209.738281 120.081093 20781.710938 124.667198 1454.589966 142.600601 1512.199951 144.10199 125018.820312 144.159851 1519.369995 166.086761 4911.779785 172.096695 5335.990234 180.2659 1424.560059 245.779297 1598.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295789 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295789 SCANS=12281 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295791 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295791 SCANS=12282 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295793 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295793 SCANS=12283 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295795 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)18-11(6-19)13(21)17-10(14(22)23)4-9-5-15-7-16-9/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/b8-3+/t10-,11+/m0/s1 INCHIAUX=MDULFNNVXSPVBS-QPJVPDKOSA-N PUBMED=AP_187.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295795 SCANS=12284 50.81295 1180.670044 60.235512 1430.349976 70.065971 18594.519531 76.055389 1172.319946 77.123291 1240.410034 92.553329 1964.25 98.097092 10388.349609 110.071678 18665.689453 114.055397 8129.97998 136.051102 6022.430176 142.086304 143451.796875 156.076889 6898.990234 162.10289 4328.120117 170.081589 10311.019531 182.092606 9232.94043 204.3311 1557.550049 207.124893 6092.129883 210.088348 1909.199951 228.098602 1847.790039 233.104675 5380.459961 235.120575 1680.930054 279.112427 1942.719971 279.145355 17720.529297 292.850006 1485.969971 295.55014 1793.099976 307.141113 4345.52002 325.15036 41054.238281 349.578583 1466.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016295797 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10+/m1/s1 INCHIAUX=VYGKATIETMBDEK-URNYOCNJSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295797 SCANS=12285 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295799 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10+/m1/s1 INCHIAUX=VYGKATIETMBDEK-URNYOCNJSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295799 SCANS=12286 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016295801 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N5O5/c1-7(2)11(21)18-9(5-4-6-17-14(15)16)12(22)19-10(8(3)20)13(23)24/h8-10,20H,1,4-6H2,2-3H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t8-,9+,10+/m1/s1 INCHIAUX=PZQFOMWPMGQLAE-UTLUCORTSA-N PUBMED=AP_187.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295801 SCANS=12287 50.235851 1203.670044 51.300961 1223.530029 61.61179 1341.47998 64.377701 1308.22998 66.637077 1309.430054 70.065979 14718.370117 77.116737 1309.119995 79.497101 1713.369995 89.060463 2147.370117 95.060532 1534.560059 98.097054 4352.339844 112.087181 5018.410156 114.055397 4348.220215 120.293037 1365.800049 130.122894 1502.439941 133.086182 3024.469971 141.065674 3558.560059 142.086334 56906.960938 158.09256 4423.540039 175.119308 1929.329956 187.106598 1413.589966 188.981903 1658.359985 200.090317 1582.209961 238.118713 2011.609985 239.102676 5583.240234 252.767639 1549.349976 302.170288 1612.27002 327.165192 3397.340088 344.19278 66608.476562 364.356079 1620.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016295803 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_187.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295803 SCANS=12288 51.312191 1036.910034 52.78244 1038.51001 55.657749 1213.609985 56.231918 1183.890015 59.52644 1124.209961 62.246132 1239.25 62.934681 1164.469971 65.291557 1279.23999 69.071037 1672.76001 70.065964 48786.828125 80.062576 1337.800049 96.08152 1383.27002 98.091003 2279.969971 98.097023 29969.230469 98.903091 1267.619995 114.055412 20814.449219 121.017303 1564.469971 125.071342 8459.589844 136.209991 1369.680054 141.056183 2523.27002 141.06604 29066.410156 142.08638 425456.03125 150.486176 1459.420044 155.275574 1657.219971 164.287674 1603.089966 170.081177 45989.800781 171.075699 3577.110107 176.346054 1363.060059 209.128555 30954.5 255.139725 1780.76001 255.169891 25149.900391 268.302094 1524.349976 278.092224 2290.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016295805 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_187.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295805 SCANS=12289 67.052673 1157.01001 70.065941 8239.200195 71.287827 1279.26001 79.917397 1412.900024 92.553902 1978.73999 98.074043 1467.900024 98.096878 5805.200195 114.05526 3024.689941 125.070396 1633.040039 134.123337 1283.069946 137.768555 1206.02002 141.065887 5408.810059 142.086304 71121.15625 147.32338 1479.839966 161.652786 1299.849976 170.080872 6954.259766 198.449493 1497.709961 202.051529 1299.680054 209.128555 8036.390137 255.169693 3339.72998 278.090851 3752.870117 297.180481 1501.040039 319.07135 1514.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016295807 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_187.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295807 SCANS=12290 57.178391 1125.180054 92.047478 2205.090088 98.202209 1371.839966 113.02124 2213.800049 118.443031 1370.140015 153.058868 1416.02002 210.073685 229661.625 314.893463 1883.97998 323.157501 254439.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016295809 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295809 SCANS=12291 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295811 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295811 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295811 SCANS=12292 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295813 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295813 SCANS=12293 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295815 PEPMASS=353.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-threonine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(18-14(22)9(2)20)15(23)17-12(16(24)25)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,23)(H,18,22)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=CWBHAUZHJNDUEP-JCOFBHIZSA-N PUBMED=AP_187.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295815 SCANS=12294 50.363831 1297.319946 52.030819 1327.380005 52.776218 1221.859985 54.060242 1218.800049 55.05513 1745.5 56.904148 1162.329956 58.013062 1400.709961 64.043839 1250.189941 72.078087 1486.76001 72.081421 8588.429688 72.785583 1353.569946 74.162354 1352.300049 76.12075 1343.439941 82.32148 1539.300049 91.054764 1783.099976 92.547638 2413.550049 92.970947 1667.02002 93.070297 2668.709961 93.510094 1438.930054 98.060478 6946.819824 100.112579 2875.129883 103.054832 7836.27002 105.070168 2040.380005 115.321381 1422.48999 116.070976 29424.949219 119.049408 2066.620117 119.073151 7048.560059 120.081093 93667.15625 126.445198 1439.339966 131.085876 4230.359863 133.571747 1417.400024 136.075806 20626.099609 144.10199 96962.007812 146.060226 14708.80957 148.112 31843.25 164.07077 5192.149902 165.054993 2528.080078 172.096893 2980.719971 182.081238 5117.209961 192.101913 131493.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016295817 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_187.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295817 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295817 SCANS=12295 58.066059 2042.099976 66.265747 1531.339966 68.390381 1192.280029 74.831886 1309.25 86.097061 9007.870117 102.055458 15666.120117 104.780533 1301.959961 114.127991 2906.780029 126.486061 1320.900024 137.924973 1317.47998 142.421371 1337.420044 146.811356 1363.310059 158.117661 70280.140625 186.112061 3868.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016295819 PEPMASS=317.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_187.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295819 SCANS=12296 56.95887 1096.130005 58.065891 2425.370117 69.070717 7932.819824 74.024544 6702.549805 86.092331 2343.100098 86.097122 26538.550781 102.048897 2698.969971 102.055458 32330.150391 107.916183 1630.209961 112.075844 4298.0 114.127769 4214.399902 115.659058 1301.689941 129.906372 1305.430054 130.086502 22738.279297 132.101883 1828.72998 158.117645 188134.453125 186.112579 8000.970215 198.185242 2491.429932 210.038162 1381.469971 290.895813 1556.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295821 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_187.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295821 SCANS=12297 58.066021 1972.27002 60.676159 1194.790039 62.332081 1159.23999 69.070587 10537.339844 74.024483 8409.679688 85.692261 1375.449951 86.097038 25110.230469 88.060188 1455.689941 102.055412 50922.421875 110.866859 1525.170044 112.076347 6814.75 114.127823 6163.680176 130.086395 36115.449219 132.101746 1850.869995 138.467514 1265.209961 158.117615 286624.5625 186.112701 8937.370117 186.897858 1575.910034 191.254486 1596.170044 332.882324 1501.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016295823 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-valine (known isomers: 37; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O7/c1-7(2)11(13(20)21)15-12(19)8(6-10(17)18)14-9(16)4-5-22-3/h7-8,11H,4-6H2,1-3H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t8-,11-/m0/s1 INCHIAUX=RIYAWQYPCHUTJN-KWQFWETISA-N PUBMED=AP_187.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295823 SCANS=12298 69.070549 1520.859985 74.024246 1554.359985 76.022072 1401.849976 86.097122 10553.549805 88.039917 2338.639893 92.547096 2165.5 97.809357 1357.300049 102.055527 9410.009766 112.076637 1479.839966 116.0709 2673.25 130.08667 7503.310059 132.10228 1665.050049 142.050217 1678.040039 158.117615 64059.191406 160.060226 2214.580078 186.113327 2148.310059 205.541733 1391.73999 237.614929 1463.890015 266.960693 1597.670044 268.837189 1458.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016295825 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-glutamate_L-valine (known isomers: 57; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(14(21)22)16-13(20)9(4-5-11(18)19)15-10(17)6-7-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-1/t9-,12-/m0/s1 INCHIAUX=AICGYNDTAVSHMN-CABZTGNLSA-M PUBMED=AP_187.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295825 SCANS=12299 52.759541 1241.98999 64.213913 1180.26001 69.070717 1862.599976 84.044983 5524.5 86.097221 7917.049805 102.055283 10024.419922 130.050079 8242.620117 130.086349 6786.399902 132.102203 2908.149902 148.060135 2952.72998 158.11763 63763.429688 162.628433 1606.550049 170.117279 2518.320068 177.855072 1645.969971 198.112823 10387.339844 287.155029 1388.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016295827 PEPMASS=365.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-glutamate (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7S/c1-23-7-5-11(17)15-9(6-8-24-2)13(20)16-10(14(21)22)3-4-12(18)19/h9-10H,3-8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-2/t9-,10+/m1/s1 INCHIAUX=RBDDXQBDYXEREP-ZJUUUORDSA-L PUBMED=AP_187.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295827 SCANS=12300 55.535389 1316.189941 58.995838 1673.800049 60.990669 1298.150024 72.081512 11852.44043 74.006653 12901.519531 76.022232 5404.490234 85.982224 1447.540039 87.026993 2219.340088 102.001381 13779.009766 102.037804 4197.430176 102.596687 1712.290039 104.053162 1782.209961 114.054962 2067.800049 118.086517 2638.080078 118.999092 1510.089966 133.576111 1862.089966 146.027145 41127.53125 148.04274 15005.980469 173.07515 1716.560059 174.022202 5479.700195 192.068756 1949.420044 201.069427 5113.160156 220.063751 85684.921875 220.597412 1579.199951 248.058685 5284.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016295829 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=VYGKATIETMBDEK-VCQGXKKCSA-N PUBMED=AP_187.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295829 SCANS=12301 50.537819 1042.650024 63.464561 1275.380005 70.065941 76355.3125 80.200493 1301.839966 96.081482 1627.0 98.060547 5382.830078 98.096939 46598.628906 110.615211 1385.650024 114.055344 26123.699219 134.035004 1480.209961 141.065903 2856.179932 142.086334 575510.9375 150.774384 1498.530029 152.107117 1570.780029 167.117844 19289.519531 170.081131 64787.800781 195.112869 60719.789062 223.107773 2171.459961 226.314102 1684.069946 241.117859 4125.220215 241.129791 2100.73999 241.154526 36642.679688 269.149506 3176.219971 275.343811 1853.619995 287.160065 4000.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295831 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=VYGKATIETMBDEK-VCQGXKKCSA-N PUBMED=AP_187.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295831 SCANS=12302 51.180462 1210.439941 52.220291 1242.98999 68.296623 1119.109985 70.488617 1203.459961 72.994972 1123.319946 75.181534 1248.469971 82.112892 1213.310059 89.081703 1351.650024 106.263901 1288.640015 125.089157 1503.609985 210.0737 38270.710938 309.141663 50003.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016295833 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-CNSWMUILSA-N PUBMED=AP_187.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295833 SCANS=12303 54.972519 1324.339966 69.070824 3702.100098 73.350723 1286.849976 73.780251 1325.060059 74.024559 2117.47998 78.2724 1514.780029 86.097168 2378.300049 92.547409 3109.120117 102.055511 11027.419922 103.551048 1534.52002 112.110497 1570.890015 112.379044 1658.439941 128.070984 1766.040039 130.086395 7488.060059 136.075394 10132.919922 158.117569 60886.628906 165.054321 1578.01001 176.074493 3927.280029 177.076736 2257.219971 182.081558 3474.72998 367.210358 6390.189941 375.512115 1836.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016295835 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-CNSWMUILSA-N PUBMED=AP_187.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295835 SCANS=12304 57.38269 1161.0 59.906399 1271.560059 61.106071 1259.27002 69.828537 1322.550049 86.097 4037.300049 102.055428 17046.490234 111.802773 1565.26001 114.127983 2229.419922 126.967598 1395.599976 136.07576 17327.769531 158.117615 69689.40625 165.05574 2665.929932 167.790863 1550.459961 169.326874 1374.930054 186.112793 1484.079956 192.2341 1664.050049 208.096237 3253.52002 223.684341 1674.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016295837 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-M PUBMED=AP_187.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295837 SCANS=12305 52.471451 1312.170044 56.05027 2040.880005 63.417229 1285.790039 67.160027 1147.26001 70.664383 1433.640015 76.022148 3633.699951 82.029129 1631.930054 84.040207 2174.409912 84.045082 31934.140625 84.630692 1301.930054 89.63427 1270.660034 105.000526 1745.300049 114.037659 2585.060059 122.027267 11403.69043 128.070877 13704.679688 130.049942 35017.53125 142.032135 41544.640625 148.042862 2060.48999 156.065948 3652.179932 170.026672 4123.810059 174.076172 4316.209961 188.037628 43655.398438 202.071091 13055.0 259.075958 2391.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016295839 PEPMASS=612.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H53N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(39)37-30(25-33(40)41)34(42)38-31(35(43)44)24-27-26-36-29-22-20-19-21-28(27)29/h9-10,19-22,26,30-31,36H,2-8,11-18,23-25H2,1H3,(H,37,39)(H,38,42)(H,40,41)(H,43,44)/b10-9-/t30-,31-/m0/s1 INCHIAUX=BIYUTUJPMIGUCP-GVOYRSELSA-N PUBMED=AP_183.mzML:scan:3164 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295839 SCANS=12306 77.103233 2116.75 118.065483 2514.659912 122.27179 2045.589966 132.080826 5590.819824 144.080856 4633.27002 146.060333 19679.339844 147.116409 2425.709961 159.091751 21706.419922 159.117035 3199.629883 159.268295 1995.099976 170.060394 2160.97998 182.107437 2355.419922 188.070663 74196.539062 205.097214 49008.800781 219.821396 2810.209961 278.430054 2238.399902 337.251953 5467.759766 351.73349 2273.189941 513.348816 3289.76001 541.34259 9035.94043 559.353943 21289.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016295841 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_183.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295841 SCANS=12307 52.01347 1323.880005 52.944271 1327.449951 71.086533 1713.380005 74.024292 1624.77002 83.119812 1468.719971 95.060463 1566.859985 99.081261 5543.689941 101.772217 1764.969971 120.011978 2874.149902 120.996002 5356.720215 122.027473 4955.47998 124.112556 1903.800049 151.983856 5737.910156 153.873642 1355.26001 172.079056 2038.819946 213.206696 1446.709961 218.084457 32431.419922 218.103989 2335.600098 220.101273 4021.26001 241.030487 9240.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295843 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-isoleucine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)30-25(4)28(33)31-27(29(34)35)24(3)6-2/h13-14,24-25,27H,5-12,15-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b14-13-/t24-,25-,27-/m0/s1 INCHIAUX=GTRGFMJRZNZKLJ-UXHUQGNUSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295843 SCANS=12308 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295845 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_183.mzML:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295845 SCANS=12309 55.055199 13726.099609 55.19442 1284.400024 55.4104 1423.689941 57.070789 34802.980469 59.049789 1522.089966 66.651947 1298.040039 70.06588 14431.410156 71.069237 3202.699951 83.086258 18329.099609 98.96804 1602.880005 98.984673 20059.439453 101.096588 36944.878906 106.371033 1752.939941 111.966621 1514.459961 116.070969 39884.410156 117.074806 9471.610352 125.000092 7240.950195 132.150665 1602.23999 142.122681 3936.290039 143.010544 19929.429688 144.081024 4155.660156 199.072998 111163.421875 225.08844 3832.070068 299.161926 29989.609375 381.318237 15513.400391 398.727783 1644.550049 399.429016 20494.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016295847 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_183.mzML:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295847 SCANS=12310 55.055199 13726.099609 55.19442 1284.400024 55.4104 1423.689941 57.070789 34802.980469 59.049789 1522.089966 66.651947 1298.040039 70.06588 14431.410156 71.069237 3202.699951 83.086258 18329.099609 98.96804 1602.880005 98.984673 20059.439453 101.096588 36944.878906 106.371033 1752.939941 111.966621 1514.459961 116.070969 39884.410156 117.074806 9471.610352 125.000092 7240.950195 132.150665 1602.23999 142.122681 3936.290039 143.010544 19929.429688 144.081024 4155.660156 199.072998 111163.421875 225.08844 3832.070068 299.161926 29989.609375 381.318237 15513.400391 398.727783 1644.550049 399.429016 20494.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016295849 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_183.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295849 SCANS=12311 72.045181 5154.279785 77.628014 1517.189941 87.71875 1634.900024 92.555099 3054.590088 93.07048 2230.47998 96.401878 1609.920044 103.731163 1752.579956 105.070511 2882.929932 107.086967 2232.51001 119.086311 2548.050049 121.10157 2534.580078 128.106873 13625.370117 131.085709 2342.300049 132.112442 1944.959961 133.101578 2242.219971 135.116898 2797.189941 145.10141 4241.22998 147.116913 4200.180176 156.873352 1769.920044 159.116577 12374.540039 161.13324 6423.509766 163.112091 2472.850098 173.132584 2755.129883 175.111511 2410.469971 175.148727 3675.550049 177.128082 4387.950195 185.132629 3655.909912 187.149292 2735.76001 199.149261 5370.290039 208.170639 3841.649902 213.164139 4049.48999 220.170471 4642.029785 319.242981 3391.060059 337.252716 6172.75 370.308014 2666.870117 382.310059 33681.910156 400.320892 70082.882812 418.331238 29637.390625 436.342804 25280.630859 464.091034 1885.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016295851 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ZXBDGIHUKOUKSQ-LYDQXETESA-N PUBMED=AP_183.mzML:scan:3837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295851 SCANS=12312 51.50721 1614.699951 53.284229 1512.449951 53.664761 1542.209961 55.055119 3278.050049 60.337921 1747.630005 61.825081 1650.329956 72.045197 21355.410156 75.838203 1836.140015 76.83699 2015.680054 81.070549 3705.52002 83.086311 3908.75 88.112373 3046.909912 95.086227 3620.360107 100.728447 2683.800049 109.101463 3242.050049 110.339989 2054.120117 114.091629 7180.370117 114.903877 2348.820068 123.117302 2252.219971 128.107193 3980.600098 142.12294 6039.830078 163.974182 2021.359985 177.441483 2177.48999 183.318329 2051.169922 184.1698 4151.27002 198.184891 2676.209961 201.45163 2144.72998 296.74231 2240.679932 308.294647 148860.34375 352.348145 3509.090088 395.688019 2360.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016295853 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-27(24(5)7-2)28(33)31-26(23(3)4)29(34)35/h14-15,23-24,26-27H,6-13,16-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b15-14-/t24-,26-,27-/m0/s1 INCHIAUX=IKYLOMASEAXFDQ-WBZSHHFISA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295853 SCANS=12313 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295855 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-isoleucine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C29H54N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-26(23(3)4)28(33)31-27(29(34)35)24(5)7-2/h14-15,23-24,26-27H,6-13,16-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b15-14-/t24-,26-,27-/m0/s1 INCHIAUX=SMLAJOULNDZTDP-WBZSHHFISA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295855 SCANS=12314 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295857 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_183.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295857 SCANS=12315 72.045181 5154.279785 77.628014 1517.189941 87.71875 1634.900024 92.555099 3054.590088 93.07048 2230.47998 96.401878 1609.920044 103.731163 1752.579956 105.070511 2882.929932 107.086967 2232.51001 119.086311 2548.050049 121.10157 2534.580078 128.106873 13625.370117 131.085709 2342.300049 132.112442 1944.959961 133.101578 2242.219971 135.116898 2797.189941 145.10141 4241.22998 147.116913 4200.180176 156.873352 1769.920044 159.116577 12374.540039 161.13324 6423.509766 163.112091 2472.850098 173.132584 2755.129883 175.111511 2410.469971 175.148727 3675.550049 177.128082 4387.950195 185.132629 3655.909912 187.149292 2735.76001 199.149261 5370.290039 208.170639 3841.649902 213.164139 4049.48999 220.170471 4642.029785 319.242981 3391.060059 337.252716 6172.75 370.308014 2666.870117 382.310059 33681.910156 400.320892 70082.882812 418.331238 29637.390625 436.342804 25280.630859 464.091034 1885.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016295859 PEPMASS=592.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)36-30(25-26-20-22-28(38)23-21-26)32(40)35-24-15-14-18-29(34)33(41)42/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,40)(H,36,39)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=SHOUVGYSPNCJJJ-CZDRNHJDSA-N PUBMED=AP_183.mzML:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295859 SCANS=12316 79.159416 2071.080078 86.097137 3257.610107 112.075798 4148.879883 129.102417 28580.939453 159.116394 2831.01001 174.160812 2500.850098 209.13179 2073.300049 211.147446 2324.120117 382.309906 3130.060059 394.309174 4035.649902 412.322998 10297.969727 430.331757 5031.779785 457.376648 5198.390137 475.391327 12196.169922 476.33551 5673.439941 521.395508 29727.509766 592.430664 26197.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016295861 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-30(26-27-21-23-28(37)24-22-27)32(39)36-29(33(40)41)19-17-18-25-34/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=AOPMAVSNKLWIAG-KYJUHHDHSA-N PUBMED=AP_183.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295861 SCANS=12317 51.93959 1666.140015 61.01741 1530.780029 62.300388 2227.090088 66.950478 2127.100098 91.359428 2052.649902 103.123833 1819.829956 112.076317 3244.830078 129.10257 14673.169922 174.16098 4000.75 294.450226 2101.070068 324.530121 2101.449951 396.328735 2995.899902 414.336792 45852.210938 459.393707 18304.900391 460.341736 15366.900391 505.399841 42132.960938 526.254211 2480.429932 576.436523 29967.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016295863 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)26-19(17-20(24)27)22(29)25-18(2)23(30)31/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,29)(H,26,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=KHEGMKYEVBVMPL-OALUTQOASA-N PUBMED=AP_183.mzML:scan:3374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295863 SCANS=12318 52.22039 1454.890015 55.055069 1741.52002 56.24184 1634.810059 67.05484 4006.679932 69.070824 2926.01001 70.95575 1784.099976 76.385262 1710.01001 81.070557 4359.72998 91.055 2700.51001 95.086189 6934.180176 109.101288 4616.560059 112.408447 1784.189941 117.070267 8891.55957 118.073372 4241.850098 119.086456 2468.169922 121.101753 2559.959961 123.117416 1878.099976 130.065109 3643.659912 131.067856 2245.300049 132.080627 2295.290039 133.083206 1947.77002 133.101562 2583.52002 143.073257 7390.580078 144.080902 510769.84375 145.084412 275595.8125 145.096802 2774.810059 149.133423 1931.650024 155.059647 2524.649902 156.080811 2936.429932 159.090866 2237.830078 160.096054 2932.530029 161.107559 34433.941406 162.111008 20072.609375 173.420135 1693.380005 284.940308 1894.459961 307.282074 2351.879883 334.570648 1754.619995 379.321686 1961.939941 395.315002 2535.100098 397.423248 14731.55957 407.313873 18878.460938 424.340759 59297.578125 424.397247 4090.52002 442.330078 17668.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016295865 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-leucine_L-proline (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-25(23-24(2)3)28(33)31-22-19-20-26(31)29(34)35/h24-26H,4-23H2,1-3H3,(H,30,32)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=UBJHRJKBFNEKNU-UIOOFZCWSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295865 SCANS=12319 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295867 PEPMASS=612.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C35H53N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(39)37-31(35(43)44)25-33(40)38-30(34(41)42)24-27-26-36-29-22-20-19-21-28(27)29/h9-10,19-22,26,30-31,36H,2-8,11-18,23-25H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)/p-1/b10-9-/t30-,31-/m0/s1 INCHIAUX=KWLLIZLMHYKQIA-GVOYRSELSA-M PUBMED=AP_183.mzML:scan:3164 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295867 SCANS=12320 77.103233 2116.75 118.065483 2514.659912 122.27179 2045.589966 132.080826 5590.819824 144.080856 4633.27002 146.060333 19679.339844 147.116409 2425.709961 159.091751 21706.419922 159.117035 3199.629883 159.268295 1995.099976 170.060394 2160.97998 182.107437 2355.419922 188.070663 74196.539062 205.097214 49008.800781 219.821396 2810.209961 278.430054 2238.399902 337.251953 5467.759766 351.73349 2273.189941 513.348816 3289.76001 541.34259 9035.94043 559.353943 21289.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016295869 PEPMASS=612.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C35H53N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(39)37-31(35(43)44)25-33(40)38-30(34(41)42)24-27-26-36-29-22-20-19-21-28(27)29/h9-10,19-22,26,30-31,36H,2-8,11-18,23-25H2,1H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)/b10-9-/t30-,31-/m0/s1 INCHIAUX=KWLLIZLMHYKQIA-GVOYRSELSA-N PUBMED=AP_183.mzML:scan:3164 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295869 SCANS=12321 77.103233 2116.75 118.065483 2514.659912 122.27179 2045.589966 132.080826 5590.819824 144.080856 4633.27002 146.060333 19679.339844 147.116409 2425.709961 159.091751 21706.419922 159.117035 3199.629883 159.268295 1995.099976 170.060394 2160.97998 182.107437 2355.419922 188.070663 74196.539062 205.097214 49008.800781 219.821396 2810.209961 278.430054 2238.399902 337.251953 5467.759766 351.73349 2273.189941 513.348816 3289.76001 541.34259 9035.94043 559.353943 21289.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016295871 PEPMASS=612.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-tryptophan (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C35H53N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(39)37-30(25-33(40)41)34(42)38-31(35(43)44)24-27-26-36-29-22-20-19-21-28(27)29/h9-10,19-22,26,30-31,36H,2-8,11-18,23-25H2,1H3,(H,37,39)(H,38,42)(H,40,41)(H,43,44)/p-1/b10-9-/t30-,31-/m0/s1 INCHIAUX=BIYUTUJPMIGUCP-GVOYRSELSA-M PUBMED=AP_183.mzML:scan:3164 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295871 SCANS=12322 77.103233 2116.75 118.065483 2514.659912 122.27179 2045.589966 132.080826 5590.819824 144.080856 4633.27002 146.060333 19679.339844 147.116409 2425.709961 159.091751 21706.419922 159.117035 3199.629883 159.268295 1995.099976 170.060394 2160.97998 182.107437 2355.419922 188.070663 74196.539062 205.097214 49008.800781 219.821396 2810.209961 278.430054 2238.399902 337.251953 5467.759766 351.73349 2273.189941 513.348816 3289.76001 541.34259 9035.94043 559.353943 21289.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016295873 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_183.mzML:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295873 SCANS=12323 55.055199 13726.099609 55.19442 1284.400024 55.4104 1423.689941 57.070789 34802.980469 59.049789 1522.089966 66.651947 1298.040039 70.06588 14431.410156 71.069237 3202.699951 83.086258 18329.099609 98.96804 1602.880005 98.984673 20059.439453 101.096588 36944.878906 106.371033 1752.939941 111.966621 1514.459961 116.070969 39884.410156 117.074806 9471.610352 125.000092 7240.950195 132.150665 1602.23999 142.122681 3936.290039 143.010544 19929.429688 144.081024 4155.660156 199.072998 111163.421875 225.08844 3832.070068 299.161926 29989.609375 381.318237 15513.400391 398.727783 1644.550049 399.429016 20494.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016295875 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_183.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295875 SCANS=12324 52.01347 1323.880005 52.944271 1327.449951 71.086533 1713.380005 74.024292 1624.77002 83.119812 1468.719971 95.060463 1566.859985 99.081261 5543.689941 101.772217 1764.969971 120.011978 2874.149902 120.996002 5356.720215 122.027473 4955.47998 124.112556 1903.800049 151.983856 5737.910156 153.873642 1355.26001 172.079056 2038.819946 213.206696 1446.709961 218.084457 32431.419922 218.103989 2335.600098 220.101273 4021.26001 241.030487 9240.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295877 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_183.mzML:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295877 SCANS=12325 55.055199 13726.099609 55.19442 1284.400024 55.4104 1423.689941 57.070789 34802.980469 59.049789 1522.089966 66.651947 1298.040039 70.06588 14431.410156 71.069237 3202.699951 83.086258 18329.099609 98.96804 1602.880005 98.984673 20059.439453 101.096588 36944.878906 106.371033 1752.939941 111.966621 1514.459961 116.070969 39884.410156 117.074806 9471.610352 125.000092 7240.950195 132.150665 1602.23999 142.122681 3936.290039 143.010544 19929.429688 144.081024 4155.660156 199.072998 111163.421875 225.08844 3832.070068 299.161926 29989.609375 381.318237 15513.400391 398.727783 1644.550049 399.429016 20494.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016295879 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_183.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295879 SCANS=12326 52.77758 1227.949951 72.25135 1694.300049 86.097191 3233.72998 90.454987 1523.73999 91.054863 18992.580078 95.049927 9021.419922 103.077209 1450.030029 107.050087 1683.349976 119.049522 48257.148438 121.065208 1722.420044 123.044357 79653.289062 136.07579 241639.484375 147.04422 38563.300781 156.150009 1873.670044 165.054733 214282.28125 179.92067 2082.669922 182.081268 211423.203125 205.083969 1994.569946 216.671387 1968.189941 217.042252 1758.619995 289.122406 1730.180054 317.115387 5653.129883 375.203918 1882.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016295881 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_183.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295881 SCANS=12327 52.77758 1227.949951 72.25135 1694.300049 86.097191 3233.72998 90.454987 1523.73999 91.054863 18992.580078 95.049927 9021.419922 103.077209 1450.030029 107.050087 1683.349976 119.049522 48257.148438 121.065208 1722.420044 123.044357 79653.289062 136.07579 241639.484375 147.04422 38563.300781 156.150009 1873.670044 165.054733 214282.28125 179.92067 2082.669922 182.081268 211423.203125 205.083969 1994.569946 216.671387 1968.189941 217.042252 1758.619995 289.122406 1730.180054 317.115387 5653.129883 375.203918 1882.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016295883 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_183.mzML:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295883 SCANS=12328 55.055199 13726.099609 55.19442 1284.400024 55.4104 1423.689941 57.070789 34802.980469 59.049789 1522.089966 66.651947 1298.040039 70.06588 14431.410156 71.069237 3202.699951 83.086258 18329.099609 98.96804 1602.880005 98.984673 20059.439453 101.096588 36944.878906 106.371033 1752.939941 111.966621 1514.459961 116.070969 39884.410156 117.074806 9471.610352 125.000092 7240.950195 132.150665 1602.23999 142.122681 3936.290039 143.010544 19929.429688 144.081024 4155.660156 199.072998 111163.421875 225.08844 3832.070068 299.161926 29989.609375 381.318237 15513.400391 398.727783 1644.550049 399.429016 20494.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016295885 PEPMASS=592.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)35-29(18-14-15-24-34)32(40)36-30(33(41)42)25-26-20-22-28(38)23-21-26/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=OHMXVDZJIGKTFI-CZDRNHJDSA-N PUBMED=AP_183.mzML:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295885 SCANS=12329 79.159416 2071.080078 86.097137 3257.610107 112.075798 4148.879883 129.102417 28580.939453 159.116394 2831.01001 174.160812 2500.850098 209.13179 2073.300049 211.147446 2324.120117 382.309906 3130.060059 394.309174 4035.649902 412.322998 10297.969727 430.331757 5031.779785 457.376648 5198.390137 475.391327 12196.169922 476.33551 5673.439941 521.395508 29727.509766 592.430664 26197.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016295887 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_183.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295887 SCANS=12330 52.77758 1227.949951 72.25135 1694.300049 86.097191 3233.72998 90.454987 1523.73999 91.054863 18992.580078 95.049927 9021.419922 103.077209 1450.030029 107.050087 1683.349976 119.049522 48257.148438 121.065208 1722.420044 123.044357 79653.289062 136.07579 241639.484375 147.04422 38563.300781 156.150009 1873.670044 165.054733 214282.28125 179.92067 2082.669922 182.081268 211423.203125 205.083969 1994.569946 216.671387 1968.189941 217.042252 1758.619995 289.122406 1730.180054 317.115387 5653.129883 375.203918 1882.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016295889 PEPMASS=592.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)35-30(25-26-20-22-28(38)23-21-26)32(40)36-29(33(41)42)18-14-15-24-34/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=CPYXWTFHISDDAJ-CZDRNHJDSA-N PUBMED=AP_183.mzML:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295889 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295889 SCANS=12331 79.159416 2071.080078 86.097137 3257.610107 112.075798 4148.879883 129.102417 28580.939453 159.116394 2831.01001 174.160812 2500.850098 209.13179 2073.300049 211.147446 2324.120117 382.309906 3130.060059 394.309174 4035.649902 412.322998 10297.969727 430.331757 5031.779785 457.376648 5198.390137 475.391327 12196.169922 476.33551 5673.439941 521.395508 29727.509766 592.430664 26197.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016295891 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-isoleucine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)31-23-20-21-25(31)28(33)30-27(29(34)35)24(3)5-2/h24-25,27H,4-23H2,1-3H3,(H,30,33)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=WTCTUTOCURGQKQ-KLJDGLGGSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295891 SCANS=12332 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295893 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-tyrosine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-29(19-17-18-25-34)32(39)36-30(33(40)41)26-27-21-23-28(37)24-22-27/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=RYCWSFHKNOTLAU-KYJUHHDHSA-N PUBMED=AP_183.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295893 SCANS=12333 51.93959 1666.140015 61.01741 1530.780029 62.300388 2227.090088 66.950478 2127.100098 91.359428 2052.649902 103.123833 1819.829956 112.076317 3244.830078 129.10257 14673.169922 174.16098 4000.75 294.450226 2101.070068 324.530121 2101.449951 396.328735 2995.899902 414.336792 45852.210938 459.393707 18304.900391 460.341736 15366.900391 505.399841 42132.960938 526.254211 2480.429932 576.436523 29967.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016295895 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-valine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h13-14,22-23,25-26H,6-12,15-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b14-13-/t25-,26-/m0/s1 INCHIAUX=PYGFNZTYGAXAMI-RQHREDJOSA-N PUBMED=AP_183.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295895 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295895 SCANS=12334 72.045181 5154.279785 77.628014 1517.189941 87.71875 1634.900024 92.555099 3054.590088 93.07048 2230.47998 96.401878 1609.920044 103.731163 1752.579956 105.070511 2882.929932 107.086967 2232.51001 119.086311 2548.050049 121.10157 2534.580078 128.106873 13625.370117 131.085709 2342.300049 132.112442 1944.959961 133.101578 2242.219971 135.116898 2797.189941 145.10141 4241.22998 147.116913 4200.180176 156.873352 1769.920044 159.116577 12374.540039 161.13324 6423.509766 163.112091 2472.850098 173.132584 2755.129883 175.111511 2410.469971 175.148727 3675.550049 177.128082 4387.950195 185.132629 3655.909912 187.149292 2735.76001 199.149261 5370.290039 208.170639 3841.649902 213.164139 4049.48999 220.170471 4642.029785 319.242981 3391.060059 337.252716 6172.75 370.308014 2666.870117 382.310059 33681.910156 400.320892 70082.882812 418.331238 29637.390625 436.342804 25280.630859 464.091034 1885.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016295897 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-27(24(5)7-2)28(33)31-26(23(3)4)29(34)35/h14-15,23-24,26-27H,6-13,16-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b15-14-/t24-,26+,27-/m1/s1 INCHIAUX=IKYLOMASEAXFDQ-GEFRHLISSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295897 SCANS=12335 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295899 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)36-30(26-27-21-23-28(37)24-22-27)32(39)35-25-18-17-19-29(34)33(40)41/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=FSICNRDCSSXINB-KYJUHHDHSA-N PUBMED=AP_183.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295899 SCANS=12336 51.93959 1666.140015 61.01741 1530.780029 62.300388 2227.090088 66.950478 2127.100098 91.359428 2052.649902 103.123833 1819.829956 112.076317 3244.830078 129.10257 14673.169922 174.16098 4000.75 294.450226 2101.070068 324.530121 2101.449951 396.328735 2995.899902 414.336792 45852.210938 459.393707 18304.900391 460.341736 15366.900391 505.399841 42132.960938 526.254211 2480.429932 576.436523 29967.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016295901 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-30(26-27-19-12-11-13-20-27)32(39)36-29(33(40)41)23-17-18-25-34/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=UKPVCQPYWUTDKK-WYMOGZRNSA-N PUBMED=AP_183.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295901 SCANS=12337 51.93959 1666.140015 61.01741 1530.780029 62.300388 2227.090088 66.950478 2127.100098 91.359428 2052.649902 103.123833 1819.829956 112.076317 3244.830078 129.10257 14673.169922 174.16098 4000.75 294.450226 2101.070068 324.530121 2101.449951 396.328735 2995.899902 414.336792 45852.210938 459.393707 18304.900391 460.341736 15366.900391 505.399841 42132.960938 526.254211 2480.429932 576.436523 29967.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016295903 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-29(23-17-18-25-34)32(39)36-30(33(40)41)26-27-19-12-11-13-20-27/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=KGHJBCVUCPEDQG-WYMOGZRNSA-N PUBMED=AP_183.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295903 SCANS=12338 51.93959 1666.140015 61.01741 1530.780029 62.300388 2227.090088 66.950478 2127.100098 91.359428 2052.649902 103.123833 1819.829956 112.076317 3244.830078 129.10257 14673.169922 174.16098 4000.75 294.450226 2101.070068 324.530121 2101.449951 396.328735 2995.899902 414.336792 45852.210938 459.393707 18304.900391 460.341736 15366.900391 505.399841 42132.960938 526.254211 2480.429932 576.436523 29967.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016295905 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)31-27(24(3)6-2)28(33)30-25(4)29(34)35/h13-14,24-25,27H,5-12,15-23H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/b14-13-/t24-,25-,27-/m0/s1 INCHIAUX=UDGVYMKVQPBIFR-UXHUQGNUSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295905 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295905 SCANS=12339 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295907 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_183.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295907 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295907 SCANS=12340 52.77758 1227.949951 72.25135 1694.300049 86.097191 3233.72998 90.454987 1523.73999 91.054863 18992.580078 95.049927 9021.419922 103.077209 1450.030029 107.050087 1683.349976 119.049522 48257.148438 121.065208 1722.420044 123.044357 79653.289062 136.07579 241639.484375 147.04422 38563.300781 156.150009 1873.670044 165.054733 214282.28125 179.92067 2082.669922 182.081268 211423.203125 205.083969 1994.569946 216.671387 1968.189941 217.042252 1758.619995 289.122406 1730.180054 317.115387 5653.129883 375.203918 1882.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016295909 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)41-36(4)39(44)42-37(40(45)46)34-35(2)3/h35-37H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=NSBDDNYAKOVOGR-BCRBLDSWSA-N PUBMED=AP_183.mzML:scan:3837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295909 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295909 SCANS=12341 51.50721 1614.699951 53.284229 1512.449951 53.664761 1542.209961 55.055119 3278.050049 60.337921 1747.630005 61.825081 1650.329956 72.045197 21355.410156 75.838203 1836.140015 76.83699 2015.680054 81.070549 3705.52002 83.086311 3908.75 88.112373 3046.909912 95.086227 3620.360107 100.728447 2683.800049 109.101463 3242.050049 110.339989 2054.120117 114.091629 7180.370117 114.903877 2348.820068 123.117302 2252.219971 128.107193 3980.600098 142.12294 6039.830078 163.974182 2021.359985 177.441483 2177.48999 183.318329 2051.169922 184.1698 4151.27002 198.184891 2676.209961 201.45163 2144.72998 296.74231 2240.679932 308.294647 148860.34375 352.348145 3509.090088 395.688019 2360.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016295911 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_183.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295911 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295911 SCANS=12342 52.01347 1323.880005 52.944271 1327.449951 71.086533 1713.380005 74.024292 1624.77002 83.119812 1468.719971 95.060463 1566.859985 99.081261 5543.689941 101.772217 1764.969971 120.011978 2874.149902 120.996002 5356.720215 122.027473 4955.47998 124.112556 1903.800049 151.983856 5737.910156 153.873642 1355.26001 172.079056 2038.819946 213.206696 1446.709961 218.084457 32431.419922 218.103989 2335.600098 220.101273 4021.26001 241.030487 9240.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295913 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-isoleucine_L-proline (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h24-25,27H,4-23H2,1-3H3,(H,30,32)(H,34,35)/t24-,25-,27-/m0/s1 INCHIAUX=SLHMQKQNXKAJLX-KLJDGLGGSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295913 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295913 SCANS=12343 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295915 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)25-18(2)22(29)26-21(28)17-19(24)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,27)(H,30,31)(H,26,28,29)/t18-,19-/m0/s1 INCHIAUX=HJLODYLNANZXGJ-OALUTQOASA-N PUBMED=AP_183.mzML:scan:3374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295915 SCANS=12344 52.22039 1454.890015 55.055069 1741.52002 56.24184 1634.810059 67.05484 4006.679932 69.070824 2926.01001 70.95575 1784.099976 76.385262 1710.01001 81.070557 4359.72998 91.055 2700.51001 95.086189 6934.180176 109.101288 4616.560059 112.408447 1784.189941 117.070267 8891.55957 118.073372 4241.850098 119.086456 2468.169922 121.101753 2559.959961 123.117416 1878.099976 130.065109 3643.659912 131.067856 2245.300049 132.080627 2295.290039 133.083206 1947.77002 133.101562 2583.52002 143.073257 7390.580078 144.080902 510769.84375 145.084412 275595.8125 145.096802 2774.810059 149.133423 1931.650024 155.059647 2524.649902 156.080811 2936.429932 159.090866 2237.830078 160.096054 2932.530029 161.107559 34433.941406 162.111008 20072.609375 173.420135 1693.380005 284.940308 1894.459961 307.282074 2351.879883 334.570648 1754.619995 379.321686 1961.939941 395.315002 2535.100098 397.423248 14731.55957 407.313873 18878.460938 424.340759 59297.578125 424.397247 4090.52002 442.330078 17668.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016295917 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C29H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(32)31-26(23-24(2)3)28(33)30-25(4)29(34)35/h12-13,24-26H,5-11,14-23H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/b13-12-/t25-,26-/m0/s1 INCHIAUX=YYKCKTQSTGITQU-GMWWKOFXSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295917 SCANS=12345 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295919 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_183.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295919 SCANS=12346 52.77758 1227.949951 72.25135 1694.300049 86.097191 3233.72998 90.454987 1523.73999 91.054863 18992.580078 95.049927 9021.419922 103.077209 1450.030029 107.050087 1683.349976 119.049522 48257.148438 121.065208 1722.420044 123.044357 79653.289062 136.07579 241639.484375 147.04422 38563.300781 156.150009 1873.670044 165.054733 214282.28125 179.92067 2082.669922 182.081268 211423.203125 205.083969 1994.569946 216.671387 1968.189941 217.042252 1758.619995 289.122406 1730.180054 317.115387 5653.129883 375.203918 1882.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016295921 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)26-21(28)17-19(24)22(29)25-18(2)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,29)(H,30,31)(H,26,27,28)/t18-,19-/m0/s1 INCHIAUX=PQVPYHFPFLGUJV-OALUTQOASA-N PUBMED=AP_183.mzML:scan:3374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295921 SCANS=12347 52.22039 1454.890015 55.055069 1741.52002 56.24184 1634.810059 67.05484 4006.679932 69.070824 2926.01001 70.95575 1784.099976 76.385262 1710.01001 81.070557 4359.72998 91.055 2700.51001 95.086189 6934.180176 109.101288 4616.560059 112.408447 1784.189941 117.070267 8891.55957 118.073372 4241.850098 119.086456 2468.169922 121.101753 2559.959961 123.117416 1878.099976 130.065109 3643.659912 131.067856 2245.300049 132.080627 2295.290039 133.083206 1947.77002 133.101562 2583.52002 143.073257 7390.580078 144.080902 510769.84375 145.084412 275595.8125 145.096802 2774.810059 149.133423 1931.650024 155.059647 2524.649902 156.080811 2936.429932 159.090866 2237.830078 160.096054 2932.530029 161.107559 34433.941406 162.111008 20072.609375 173.420135 1693.380005 284.940308 1894.459961 307.282074 2351.879883 334.570648 1754.619995 379.321686 1961.939941 395.315002 2535.100098 397.423248 14731.55957 407.313873 18878.460938 424.340759 59297.578125 424.397247 4090.52002 442.330078 17668.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016295923 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-tyrosine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-25-18-17-19-29(34)32(39)36-30(33(40)41)26-27-21-23-28(37)24-22-27/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=CEYMHFZWEOSCLV-KYJUHHDHSA-N PUBMED=AP_183.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295923 SCANS=12348 51.93959 1666.140015 61.01741 1530.780029 62.300388 2227.090088 66.950478 2127.100098 91.359428 2052.649902 103.123833 1819.829956 112.076317 3244.830078 129.10257 14673.169922 174.16098 4000.75 294.450226 2101.070068 324.530121 2101.449951 396.328735 2995.899902 414.336792 45852.210938 459.393707 18304.900391 460.341736 15366.900391 505.399841 42132.960938 526.254211 2480.429932 576.436523 29967.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016295925 PEPMASS=573.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C33H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-29(33(40)41)26-31(37)35-28(32(38)39)25-27-22-19-18-20-23-27/h9-10,18-20,22-23,28-29H,2-8,11-17,21,24-26H2,1H3,(H,34,36)(H,35,37)(H,38,39)(H,40,41)/p-1/b10-9-/t28-,29-/m0/s1 INCHIAUX=GBWAKEIEWQQBNI-ZZMAAMMKSA-M PUBMED=AP_183.mzML:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295925 SCANS=12349 50.203671 1721.660034 80.419899 1890.890015 107.276939 1968.140015 120.081078 28319.779297 166.086319 39518.21875 173.132217 2314.159912 301.274109 2016.699951 319.239746 3429.560059 337.25235 6133.790039 355.262115 2723.48999 398.458435 2096.52002 502.330231 5141.009766 520.341125 13087.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016295927 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_D-isoleucine_L-proline (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h24-25,27H,4-23H2,1-3H3,(H,30,32)(H,34,35)/t24-,25+,27-/m1/s1 INCHIAUX=SLHMQKQNXKAJLX-CMTIAEDTSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295927 SCANS=12350 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295929 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-leucine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)31-22-19-20-26(31)28(33)30-25(29(34)35)23-24(2)3/h24-26H,4-23H2,1-3H3,(H,30,33)(H,34,35)/t25-,26-/m0/s1 INCHIAUX=FLERYMKJGHEWPJ-UIOOFZCWSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295929 SCANS=12351 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295931 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_183.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295931 SCANS=12352 52.01347 1323.880005 52.944271 1327.449951 71.086533 1713.380005 74.024292 1624.77002 83.119812 1468.719971 95.060463 1566.859985 99.081261 5543.689941 101.772217 1764.969971 120.011978 2874.149902 120.996002 5356.720215 122.027473 4955.47998 124.112556 1903.800049 151.983856 5737.910156 153.873642 1355.26001 172.079056 2038.819946 213.206696 1446.709961 218.084457 32431.419922 218.103989 2335.600098 220.101273 4021.26001 241.030487 9240.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295933 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-25-18-17-23-29(34)32(39)36-30(33(40)41)26-27-19-12-11-13-20-27/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=YQUWRXPFPWJZBR-WYMOGZRNSA-N PUBMED=AP_183.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295933 SCANS=12353 51.93959 1666.140015 61.01741 1530.780029 62.300388 2227.090088 66.950478 2127.100098 91.359428 2052.649902 103.123833 1819.829956 112.076317 3244.830078 129.10257 14673.169922 174.16098 4000.75 294.450226 2101.070068 324.530121 2101.449951 396.328735 2995.899902 414.336792 45852.210938 459.393707 18304.900391 460.341736 15366.900391 505.399841 42132.960938 526.254211 2480.429932 576.436523 29967.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016295935 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H54N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(32)31-27(24(3)6-2)28(33)30-25(4)29(34)35/h13-14,24-25,27H,5-12,15-23H2,1-4H3,(H,30,33)(H,31,32)(H,34,35)/b14-13-/t24-,25+,27-/m1/s1 INCHIAUX=UDGVYMKVQPBIFR-XSQCDTSDSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295935 SCANS=12354 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295937 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)30-25(22-23(2)3)28(33)31-27(24(4)5)29(34)35/h13-14,23-25,27H,6-12,15-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b14-13-/t25-,27-/m0/s1 INCHIAUX=LWGLJRQTXMXTHC-SNIRKXTNSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295937 SCANS=12355 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295940 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)41-36(4)39(44)42-38(40(45)46)35(3)6-2/h35-36,38H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ULDGKKHTQVDCAD-LYDQXETESA-N PUBMED=AP_183.mzML:scan:3837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295940 SCANS=12356 51.50721 1614.699951 53.284229 1512.449951 53.664761 1542.209961 55.055119 3278.050049 60.337921 1747.630005 61.825081 1650.329956 72.045197 21355.410156 75.838203 1836.140015 76.83699 2015.680054 81.070549 3705.52002 83.086311 3908.75 88.112373 3046.909912 95.086227 3620.360107 100.728447 2683.800049 109.101463 3242.050049 110.339989 2054.120117 114.091629 7180.370117 114.903877 2348.820068 123.117302 2252.219971 128.107193 3980.600098 142.12294 6039.830078 163.974182 2021.359985 177.441483 2177.48999 183.318329 2051.169922 184.1698 4151.27002 198.184891 2676.209961 201.45163 2144.72998 296.74231 2240.679932 308.294647 148860.34375 352.348145 3509.090088 395.688019 2360.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016295942 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=AP_183.mzML:scan:3374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295942 SCANS=12357 52.22039 1454.890015 55.055069 1741.52002 56.24184 1634.810059 67.05484 4006.679932 69.070824 2926.01001 70.95575 1784.099976 76.385262 1710.01001 81.070557 4359.72998 91.055 2700.51001 95.086189 6934.180176 109.101288 4616.560059 112.408447 1784.189941 117.070267 8891.55957 118.073372 4241.850098 119.086456 2468.169922 121.101753 2559.959961 123.117416 1878.099976 130.065109 3643.659912 131.067856 2245.300049 132.080627 2295.290039 133.083206 1947.77002 133.101562 2583.52002 143.073257 7390.580078 144.080902 510769.84375 145.084412 275595.8125 145.096802 2774.810059 149.133423 1931.650024 155.059647 2524.649902 156.080811 2936.429932 159.090866 2237.830078 160.096054 2932.530029 161.107559 34433.941406 162.111008 20072.609375 173.420135 1693.380005 284.940308 1894.459961 307.282074 2351.879883 334.570648 1754.619995 379.321686 1961.939941 395.315002 2535.100098 397.423248 14731.55957 407.313873 18878.460938 424.340759 59297.578125 424.397247 4090.52002 442.330078 17668.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016295944 PEPMASS=573.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-28(26-31(37)38)32(39)35-29(33(40)41)25-27-22-19-18-20-23-27/h9-10,18-20,22-23,28-29H,2-8,11-17,21,24-26H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/b10-9-/t28-,29-/m0/s1 INCHIAUX=AHJYZVXWWCMWGK-ZZMAAMMKSA-N PUBMED=AP_183.mzML:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295944 SCANS=12358 50.203671 1721.660034 80.419899 1890.890015 107.276939 1968.140015 120.081078 28319.779297 166.086319 39518.21875 173.132217 2314.159912 301.274109 2016.699951 319.239746 3429.560059 337.25235 6133.790039 355.262115 2723.48999 398.458435 2096.52002 502.330231 5141.009766 520.341125 13087.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016295946 PEPMASS=612.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tryptophan_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C35H53N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32(39)37-30(34(42)38-31(35(43)44)25-33(40)41)24-27-26-36-29-22-20-19-21-28(27)29/h9-10,19-22,26,30-31,36H,2-8,11-18,23-25H2,1H3,(H,37,39)(H,38,42)(H,40,41)(H,43,44)/b10-9-/t30-,31-/m0/s1 INCHIAUX=BTHQWIMOGNTPCE-GVOYRSELSA-N PUBMED=AP_183.mzML:scan:3164 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295946 SCANS=12359 77.103233 2116.75 118.065483 2514.659912 122.27179 2045.589966 132.080826 5590.819824 144.080856 4633.27002 146.060333 19679.339844 147.116409 2425.709961 159.091751 21706.419922 159.117035 3199.629883 159.268295 1995.099976 170.060394 2160.97998 182.107437 2355.419922 188.070663 74196.539062 205.097214 49008.800781 219.821396 2810.209961 278.430054 2238.399902 337.251953 5467.759766 351.73349 2273.189941 513.348816 3289.76001 541.34259 9035.94043 559.353943 21289.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016295948 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_183.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295948 SCANS=12360 52.01347 1323.880005 52.944271 1327.449951 71.086533 1713.380005 74.024292 1624.77002 83.119812 1468.719971 95.060463 1566.859985 99.081261 5543.689941 101.772217 1764.969971 120.011978 2874.149902 120.996002 5356.720215 122.027473 4955.47998 124.112556 1903.800049 151.983856 5737.910156 153.873642 1355.26001 172.079056 2038.819946 213.206696 1446.709961 218.084457 32431.419922 218.103989 2335.600098 220.101273 4021.26001 241.030487 9240.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295950 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-proline (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,31)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=OMNYUZHMDZLMRL-AHWVRZQESA-N PUBMED=AP_183.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295950 SCANS=12361 72.045181 5154.279785 77.628014 1517.189941 87.71875 1634.900024 92.555099 3054.590088 93.07048 2230.47998 96.401878 1609.920044 103.731163 1752.579956 105.070511 2882.929932 107.086967 2232.51001 119.086311 2548.050049 121.10157 2534.580078 128.106873 13625.370117 131.085709 2342.300049 132.112442 1944.959961 133.101578 2242.219971 135.116898 2797.189941 145.10141 4241.22998 147.116913 4200.180176 156.873352 1769.920044 159.116577 12374.540039 161.13324 6423.509766 163.112091 2472.850098 173.132584 2755.129883 175.111511 2410.469971 175.148727 3675.550049 177.128082 4387.950195 185.132629 3655.909912 187.149292 2735.76001 199.149261 5370.290039 208.170639 3841.649902 213.164139 4049.48999 220.170471 4642.029785 319.242981 3391.060059 337.252716 6172.75 370.308014 2666.870117 382.310059 33681.910156 400.320892 70082.882812 418.331238 29637.390625 436.342804 25280.630859 464.091034 1885.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016295952 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36+,38-/m1/s1 INCHIAUX=ZXBDGIHUKOUKSQ-KAVYFVQBSA-N PUBMED=AP_183.mzML:scan:3837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295952 SCANS=12362 51.50721 1614.699951 53.284229 1512.449951 53.664761 1542.209961 55.055119 3278.050049 60.337921 1747.630005 61.825081 1650.329956 72.045197 21355.410156 75.838203 1836.140015 76.83699 2015.680054 81.070549 3705.52002 83.086311 3908.75 88.112373 3046.909912 95.086227 3620.360107 100.728447 2683.800049 109.101463 3242.050049 110.339989 2054.120117 114.091629 7180.370117 114.903877 2348.820068 123.117302 2252.219971 128.107193 3980.600098 142.12294 6039.830078 163.974182 2021.359985 177.441483 2177.48999 183.318329 2051.169922 184.1698 4151.27002 198.184891 2676.209961 201.45163 2144.72998 296.74231 2240.679932 308.294647 148860.34375 352.348145 3509.090088 395.688019 2360.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016295954 PEPMASS=573.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C33H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-29(33(40)41)26-31(37)35-28(32(38)39)25-27-22-19-18-20-23-27/h9-10,18-20,22-23,28-29H,2-8,11-17,21,24-26H2,1H3,(H,34,36)(H,35,37)(H,38,39)(H,40,41)/b10-9-/t28-,29-/m0/s1 INCHIAUX=GBWAKEIEWQQBNI-ZZMAAMMKSA-N PUBMED=AP_183.mzML:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295954 SCANS=12363 50.203671 1721.660034 80.419899 1890.890015 107.276939 1968.140015 120.081078 28319.779297 166.086319 39518.21875 173.132217 2314.159912 301.274109 2016.699951 319.239746 3429.560059 337.25235 6133.790039 355.262115 2723.48999 398.458435 2096.52002 502.330231 5141.009766 520.341125 13087.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016295956 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)42-37(34-35(2)3)39(44)41-36(4)40(45)46/h35-37H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=SGXRMCACFYVAAC-BCRBLDSWSA-N PUBMED=AP_183.mzML:scan:3837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295956 SCANS=12364 51.50721 1614.699951 53.284229 1512.449951 53.664761 1542.209961 55.055119 3278.050049 60.337921 1747.630005 61.825081 1650.329956 72.045197 21355.410156 75.838203 1836.140015 76.83699 2015.680054 81.070549 3705.52002 83.086311 3908.75 88.112373 3046.909912 95.086227 3620.360107 100.728447 2683.800049 109.101463 3242.050049 110.339989 2054.120117 114.091629 7180.370117 114.903877 2348.820068 123.117302 2252.219971 128.107193 3980.600098 142.12294 6039.830078 163.974182 2021.359985 177.441483 2177.48999 183.318329 2051.169922 184.1698 4151.27002 198.184891 2676.209961 201.45163 2144.72998 296.74231 2240.679932 308.294647 148860.34375 352.348145 3509.090088 395.688019 2360.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016295958 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_183.mzML:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295958 SCANS=12365 55.055199 13726.099609 55.19442 1284.400024 55.4104 1423.689941 57.070789 34802.980469 59.049789 1522.089966 66.651947 1298.040039 70.06588 14431.410156 71.069237 3202.699951 83.086258 18329.099609 98.96804 1602.880005 98.984673 20059.439453 101.096588 36944.878906 106.371033 1752.939941 111.966621 1514.459961 116.070969 39884.410156 117.074806 9471.610352 125.000092 7240.950195 132.150665 1602.23999 142.122681 3936.290039 143.010544 19929.429688 144.081024 4155.660156 199.072998 111163.421875 225.08844 3832.070068 299.161926 29989.609375 381.318237 15513.400391 398.727783 1644.550049 399.429016 20494.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016295960 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_183.mzML:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295960 SCANS=12366 55.055199 13726.099609 55.19442 1284.400024 55.4104 1423.689941 57.070789 34802.980469 59.049789 1522.089966 66.651947 1298.040039 70.06588 14431.410156 71.069237 3202.699951 83.086258 18329.099609 98.96804 1602.880005 98.984673 20059.439453 101.096588 36944.878906 106.371033 1752.939941 111.966621 1514.459961 116.070969 39884.410156 117.074806 9471.610352 125.000092 7240.950195 132.150665 1602.23999 142.122681 3936.290039 143.010544 19929.429688 144.081024 4155.660156 199.072998 111163.421875 225.08844 3832.070068 299.161926 29989.609375 381.318237 15513.400391 398.727783 1644.550049 399.429016 20494.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016295962 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_183.mzML:scan:3352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295962 SCANS=12367 55.055199 13726.099609 55.19442 1284.400024 55.4104 1423.689941 57.070789 34802.980469 59.049789 1522.089966 66.651947 1298.040039 70.06588 14431.410156 71.069237 3202.699951 83.086258 18329.099609 98.96804 1602.880005 98.984673 20059.439453 101.096588 36944.878906 106.371033 1752.939941 111.966621 1514.459961 116.070969 39884.410156 117.074806 9471.610352 125.000092 7240.950195 132.150665 1602.23999 142.122681 3936.290039 143.010544 19929.429688 144.081024 4155.660156 199.072998 111163.421875 225.08844 3832.070068 299.161926 29989.609375 381.318237 15513.400391 398.727783 1644.550049 399.429016 20494.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016295964 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_183.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295964 SCANS=12368 72.045181 5154.279785 77.628014 1517.189941 87.71875 1634.900024 92.555099 3054.590088 93.07048 2230.47998 96.401878 1609.920044 103.731163 1752.579956 105.070511 2882.929932 107.086967 2232.51001 119.086311 2548.050049 121.10157 2534.580078 128.106873 13625.370117 131.085709 2342.300049 132.112442 1944.959961 133.101578 2242.219971 135.116898 2797.189941 145.10141 4241.22998 147.116913 4200.180176 156.873352 1769.920044 159.116577 12374.540039 161.13324 6423.509766 163.112091 2472.850098 173.132584 2755.129883 175.111511 2410.469971 175.148727 3675.550049 177.128082 4387.950195 185.132629 3655.909912 187.149292 2735.76001 199.149261 5370.290039 208.170639 3841.649902 213.164139 4049.48999 220.170471 4642.029785 319.242981 3391.060059 337.252716 6172.75 370.308014 2666.870117 382.310059 33681.910156 400.320892 70082.882812 418.331238 29637.390625 436.342804 25280.630859 464.091034 1885.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016295966 PEPMASS=592.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)35-24-15-14-18-29(34)32(40)36-30(33(41)42)25-26-20-22-28(38)23-21-26/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=DCFNAYCODCADSV-CZDRNHJDSA-N PUBMED=AP_183.mzML:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295966 SCANS=12369 79.159416 2071.080078 86.097137 3257.610107 112.075798 4148.879883 129.102417 28580.939453 159.116394 2831.01001 174.160812 2500.850098 209.13179 2073.300049 211.147446 2324.120117 382.309906 3130.060059 394.309174 4035.649902 412.322998 10297.969727 430.331757 5031.779785 457.376648 5198.390137 475.391327 12196.169922 476.33551 5673.439941 521.395508 29727.509766 592.430664 26197.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016295968 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-valine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=ISQIMEBZHYMPHN-AHWVRZQESA-N PUBMED=AP_183.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295968 SCANS=12370 72.045181 5154.279785 77.628014 1517.189941 87.71875 1634.900024 92.555099 3054.590088 93.07048 2230.47998 96.401878 1609.920044 103.731163 1752.579956 105.070511 2882.929932 107.086967 2232.51001 119.086311 2548.050049 121.10157 2534.580078 128.106873 13625.370117 131.085709 2342.300049 132.112442 1944.959961 133.101578 2242.219971 135.116898 2797.189941 145.10141 4241.22998 147.116913 4200.180176 156.873352 1769.920044 159.116577 12374.540039 161.13324 6423.509766 163.112091 2472.850098 173.132584 2755.129883 175.111511 2410.469971 175.148727 3675.550049 177.128082 4387.950195 185.132629 3655.909912 187.149292 2735.76001 199.149261 5370.290039 208.170639 3841.649902 213.164139 4049.48999 220.170471 4642.029785 319.242981 3391.060059 337.252716 6172.75 370.308014 2666.870117 382.310059 33681.910156 400.320892 70082.882812 418.331238 29637.390625 436.342804 25280.630859 464.091034 1885.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016295970 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-leucine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(32)30-25(4)28(33)31-26(29(34)35)23-24(2)3/h12-13,24-26H,5-11,14-23H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/b13-12-/t25-,26-/m0/s1 INCHIAUX=VLCLJXSUUZNIBN-GMWWKOFXSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295970 SCANS=12371 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295972 PEPMASS=573.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-28(26-31(37)38)32(39)35-29(33(40)41)25-27-22-19-18-20-23-27/h9-10,18-20,22-23,28-29H,2-8,11-17,21,24-26H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/p-1/b10-9-/t28-,29-/m0/s1 INCHIAUX=AHJYZVXWWCMWGK-ZZMAAMMKSA-M PUBMED=AP_183.mzML:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295972 SCANS=12372 50.203671 1721.660034 80.419899 1890.890015 107.276939 1968.140015 120.081078 28319.779297 166.086319 39518.21875 173.132217 2314.159912 301.274109 2016.699951 319.239746 3429.560059 337.25235 6133.790039 355.262115 2723.48999 398.458435 2096.52002 502.330231 5141.009766 520.341125 13087.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016295974 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)36-30(26-27-19-12-11-13-20-27)32(39)35-25-18-17-23-29(34)33(40)41/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=DEFPPLQMYLYMMC-WYMOGZRNSA-N PUBMED=AP_183.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295974 SCANS=12373 51.93959 1666.140015 61.01741 1530.780029 62.300388 2227.090088 66.950478 2127.100098 91.359428 2052.649902 103.123833 1819.829956 112.076317 3244.830078 129.10257 14673.169922 174.16098 4000.75 294.450226 2101.070068 324.530121 2101.449951 396.328735 2995.899902 414.336792 45852.210938 459.393707 18304.900391 460.341736 15366.900391 505.399841 42132.960938 526.254211 2480.429932 576.436523 29967.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016295976 PEPMASS=495.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-leucine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C29H54N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)31-27(24(4)5)28(33)30-25(29(34)35)22-23(2)3/h13-14,23-25,27H,6-12,15-22H2,1-5H3,(H,30,33)(H,31,32)(H,34,35)/b14-13-/t25-,27-/m0/s1 INCHIAUX=QMRICUVGYOSTQD-SNIRKXTNSA-N PUBMED=AP_183.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295976 SCANS=12374 59.794369 1376.060059 71.086273 3329.98999 80.34861 1513.119995 81.070503 2100.850098 83.47747 1574.959961 84.696297 1729.27002 86.097107 3686.070068 88.112747 19770.169922 92.983727 1797.73999 93.070663 2880.01001 95.085823 2948.820068 105.070587 3371.320068 107.085808 3242.419922 119.086014 3997.780029 121.101631 4370.399902 131.085602 3120.659912 133.101547 3592.47998 135.117081 3340.179932 145.101166 6031.430176 147.116608 7360.899902 149.132736 2211.189941 159.116852 14869.0 161.13237 6793.810059 163.111847 2300.879883 170.154022 22816.019531 173.132339 4218.009766 175.148727 4446.410156 177.127655 5010.089844 185.133057 5077.939941 197.133194 2247.389893 199.147949 5942.240234 212.20018 1963.459961 213.163788 4476.350098 227.143677 2116.429932 227.178467 2246.379883 262.217743 2654.149902 264.231995 3128.600098 293.979004 2073.219971 295.24115 3225.969971 309.256805 1960.459961 319.242065 7571.379883 337.251862 9284.839844 412.355408 2856.01001 424.302338 3044.290039 424.357849 40613.859375 442.367889 73633.789062 460.378296 16105.780273 478.386841 2729.48999 502.507782 2257.76001 END IONS BEGIN IONS TITLE=CCMSLIB00016295978 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_183.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295978 SCANS=12375 52.77758 1227.949951 72.25135 1694.300049 86.097191 3233.72998 90.454987 1523.73999 91.054863 18992.580078 95.049927 9021.419922 103.077209 1450.030029 107.050087 1683.349976 119.049522 48257.148438 121.065208 1722.420044 123.044357 79653.289062 136.07579 241639.484375 147.04422 38563.300781 156.150009 1873.670044 165.054733 214282.28125 179.92067 2082.669922 182.081268 211423.203125 205.083969 1994.569946 216.671387 1968.189941 217.042252 1758.619995 289.122406 1730.180054 317.115387 5653.129883 375.203918 1882.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016295980 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_183.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295980 SCANS=12376 52.01347 1323.880005 52.944271 1327.449951 71.086533 1713.380005 74.024292 1624.77002 83.119812 1468.719971 95.060463 1566.859985 99.081261 5543.689941 101.772217 1764.969971 120.011978 2874.149902 120.996002 5356.720215 122.027473 4955.47998 124.112556 1903.800049 151.983856 5737.910156 153.873642 1355.26001 172.079056 2038.819946 213.206696 1446.709961 218.084457 32431.419922 218.103989 2335.600098 220.101273 4021.26001 241.030487 9240.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016295982 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_183.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295982 SCANS=12377 72.045181 5154.279785 77.628014 1517.189941 87.71875 1634.900024 92.555099 3054.590088 93.07048 2230.47998 96.401878 1609.920044 103.731163 1752.579956 105.070511 2882.929932 107.086967 2232.51001 119.086311 2548.050049 121.10157 2534.580078 128.106873 13625.370117 131.085709 2342.300049 132.112442 1944.959961 133.101578 2242.219971 135.116898 2797.189941 145.10141 4241.22998 147.116913 4200.180176 156.873352 1769.920044 159.116577 12374.540039 161.13324 6423.509766 163.112091 2472.850098 173.132584 2755.129883 175.111511 2410.469971 175.148727 3675.550049 177.128082 4387.950195 185.132629 3655.909912 187.149292 2735.76001 199.149261 5370.290039 208.170639 3841.649902 213.164139 4049.48999 220.170471 4642.029785 319.242981 3391.060059 337.252716 6172.75 370.308014 2666.870117 382.310059 33681.910156 400.320892 70082.882812 418.331238 29637.390625 436.342804 25280.630859 464.091034 1885.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016295984 PEPMASS=573.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-phenylalanine_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C33H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-28(25-27-22-19-18-20-23-27)32(39)35-29(33(40)41)26-31(37)38/h9-10,18-20,22-23,28-29H,2-8,11-17,21,24-26H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/b10-9-/t28-,29-/m0/s1 INCHIAUX=BFOWVPVIDMMZOL-ZZMAAMMKSA-N PUBMED=AP_183.mzML:scan:3188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295984 SCANS=12378 50.203671 1721.660034 80.419899 1890.890015 107.276939 1968.140015 120.081078 28319.779297 166.086319 39518.21875 173.132217 2314.159912 301.274109 2016.699951 319.239746 3429.560059 337.25235 6133.790039 355.262115 2723.48999 398.458435 2096.52002 502.330231 5141.009766 520.341125 13087.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016295986 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(31)29-22-17-19-24(29)27(32)30-23-18-20-25(30)28(33)34/h24-25H,2-23H2,1H3,(H,33,34)/t24-,25-/m0/s1 INCHIAUX=KWDHWYGXEBNULQ-DQEYMECFSA-N PUBMED=AP_197.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295986 SCANS=12379 61.621719 1359.439941 72.081451 25976.990234 79.240891 1846.280029 81.07058 1950.349976 89.107826 4881.149902 98.060593 1863.97998 100.076118 4265.850098 105.070541 3248.889893 107.085854 4201.540039 111.359047 1769.689941 119.085953 2645.76001 121.101089 2312.879883 122.844612 1729.410034 126.091476 4203.359863 128.107239 3924.330078 133.101318 5699.439941 135.116074 2130.120117 138.175644 1766.160034 145.101364 5092.319824 147.116791 5445.669922 154.122589 7409.72998 157.101334 3459.959961 159.117523 2041.959961 161.132935 2391.0 171.116669 5129.830078 171.148483 2660.98999 173.132339 3530.530029 185.132538 4058.639893 187.147263 2394.969971 199.148209 3148.610107 201.1642 2405.409912 209.131729 3064.889893 211.147491 2331.51001 213.163834 4866.319824 225.16304 2191.469971 227.179901 2585.699951 293.227905 4209.75 295.243134 3731.399902 319.242889 4916.799805 337.252197 7867.790039 341.519165 1811.969971 408.324768 22704.980469 425.352356 53282.609375 426.337799 9446.830078 443.362274 40817.390625 444.346954 5280.47998 461.374268 35239.828125 462.35556 2498.75 479.384155 147334.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016295987 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=GHJAVEOAJPIQCK-ZHQVELSSSA-N PUBMED=AP_197.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295987 SCANS=12380 67.054848 2647.810059 69.070534 4280.120117 78.428238 1981.079956 79.054901 2875.570068 79.279518 1588.060059 81.07048 4397.120117 84.081497 12506.269531 86.097076 105107.640625 90.977081 2956.370117 91.054871 3113.080078 92.547241 7525.439941 93.070457 4574.700195 95.086052 5824.350098 100.076057 6124.839844 103.123497 18124.130859 105.070213 8100.299805 107.086197 9104.530273 109.101562 2637.050049 112.076019 3116.75 118.408524 1714.050049 119.085579 9151.400391 121.101662 3362.429932 131.085861 4643.319824 133.101517 8856.580078 135.081039 2088.939941 135.116837 3933.800049 143.085754 4648.529785 145.10112 11178.900391 147.116928 11008.900391 149.095474 2210.27002 149.132355 2117.129883 155.085236 2709.75 157.101089 8467.320312 159.116898 8404.030273 161.132706 5771.379883 168.138474 15021.450195 169.101547 5163.160156 171.116913 10286.450195 173.132828 6914.040039 175.111755 3970.47998 175.148209 4371.549805 183.117279 4485.870117 185.132416 10254.259766 185.165543 15286.730469 187.112488 2998.179932 187.148514 4634.779785 189.127121 3216.649902 191.142593 1970.040039 197.132736 3758.860107 199.148468 8275.679688 199.181412 1993.26001 201.164719 2693.949951 209.132858 9934.049805 211.147903 7840.779785 213.163818 12046.280273 220.934402 3474.350098 223.14856 3891.030029 225.162338 4854.149902 227.143066 6978.529785 227.179871 7725.209961 229.15921 4989.220215 238.991943 2412.570068 241.158905 3157.060059 241.195908 4606.089844 253.196533 2996.5 263.180389 2373.300049 279.21051 3448.340088 288.922455 2217.290039 293.226166 5197.609863 295.24234 6821.0 309.222717 2564.72998 309.256927 3829.02002 319.241974 14660.370117 337.252625 19461.830078 348.64444 2026.959961 376.587128 2084.350098 422.340393 9990.169922 434.69928 2152.439941 439.368225 142904.90625 457.378479 91228.210938 475.389526 71747.40625 483.306763 1943.140015 493.399963 266051.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016295989 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_197.mzML:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295989 SCANS=12381 53.24374 1205.709961 60.861149 1349.469971 66.226067 1400.790039 71.086357 17627.410156 73.028954 1665.109985 73.06562 1618.829956 74.006531 1689.920044 74.024353 4989.540039 75.878143 1381.089966 83.550293 1645.98999 88.039558 1336.25 99.081009 6173.310059 120.011688 11192.089844 120.995552 17752.480469 122.027443 16071.719727 124.112511 4739.47998 151.983475 24479.990234 153.998962 6640.819824 168.10199 4034.030029 172.078888 3773.139893 177.99913 4084.540039 186.112396 2084.209961 195.025635 3982.969971 216.068817 1644.609985 218.084549 119889.632812 220.099762 12516.080078 220.574997 1418.040039 222.632294 1789.02002 224.895844 1588.069946 241.031036 40506.160156 273.121979 1392.02002 293.099304 2191.469971 307.945496 1540.660034 339.105103 4333.189941 339.17804 19495.259766 339.213928 2313.290039 340.962952 1571.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016295991 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,32)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=SVFFWULOSFRSLI-HEWLLZEPSA-N PUBMED=AP_197.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295991 SCANS=12382 61.621719 1359.439941 72.081451 25976.990234 79.240891 1846.280029 81.07058 1950.349976 89.107826 4881.149902 98.060593 1863.97998 100.076118 4265.850098 105.070541 3248.889893 107.085854 4201.540039 111.359047 1769.689941 119.085953 2645.76001 121.101089 2312.879883 122.844612 1729.410034 126.091476 4203.359863 128.107239 3924.330078 133.101318 5699.439941 135.116074 2130.120117 138.175644 1766.160034 145.101364 5092.319824 147.116791 5445.669922 154.122589 7409.72998 157.101334 3459.959961 159.117523 2041.959961 161.132935 2391.0 171.116669 5129.830078 171.148483 2660.98999 173.132339 3530.530029 185.132538 4058.639893 187.147263 2394.969971 199.148209 3148.610107 201.1642 2405.409912 209.131729 3064.889893 211.147491 2331.51001 213.163834 4866.319824 225.16304 2191.469971 227.179901 2585.699951 293.227905 4209.75 295.243134 3731.399902 319.242889 4916.799805 337.252197 7867.790039 341.519165 1811.969971 408.324768 22704.980469 425.352356 53282.609375 426.337799 9446.830078 443.362274 40817.390625 444.346954 5280.47998 461.374268 35239.828125 462.35556 2498.75 479.384155 147334.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016295993 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_197.mzML:scan:3283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295993 SCANS=12383 51.333832 1381.050049 53.544079 1198.439941 55.05513 4405.450195 56.636028 1255.290039 57.070782 12645.330078 70.065933 32489.230469 71.069321 8059.680176 74.204933 1628.180054 83.086212 8387.179688 85.173569 1421.849976 95.085876 2486.76001 98.984718 6324.410156 101.096611 14105.910156 116.07093 95359.171875 117.066788 2140.699951 117.074318 25865.5 124.999977 2137.22998 135.948105 1566.160034 138.653091 1472.0 143.010712 5916.52002 181.569565 1530.459961 184.052017 1548.829956 189.229233 1629.719971 199.073029 33425.558594 243.099121 2055.790039 261.181305 1748.819946 296.294403 2353.830078 299.162262 8085.970215 335.311432 2204.48999 344.542053 1866.949951 381.319153 50088.28125 381.366333 3534.560059 399.382751 2904.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016295995 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_197.mzML:scan:3283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295995 SCANS=12384 51.333832 1381.050049 53.544079 1198.439941 55.05513 4405.450195 56.636028 1255.290039 57.070782 12645.330078 70.065933 32489.230469 71.069321 8059.680176 74.204933 1628.180054 83.086212 8387.179688 85.173569 1421.849976 95.085876 2486.76001 98.984718 6324.410156 101.096611 14105.910156 116.07093 95359.171875 117.066788 2140.699951 117.074318 25865.5 124.999977 2137.22998 135.948105 1566.160034 138.653091 1472.0 143.010712 5916.52002 181.569565 1530.459961 184.052017 1548.829956 189.229233 1629.719971 199.073029 33425.558594 243.099121 2055.790039 261.181305 1748.819946 296.294403 2353.830078 299.162262 8085.970215 335.311432 2204.48999 344.542053 1866.949951 381.319153 50088.28125 381.366333 3534.560059 399.382751 2904.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016295997 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H50N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,29,31)(H,33,34)/b11-10-/t24-,25-/m0/s1 INCHIAUX=IMCCSJVLDUKLAL-HEWLLZEPSA-N PUBMED=AP_197.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295997 SCANS=12385 61.621719 1359.439941 72.081451 25976.990234 79.240891 1846.280029 81.07058 1950.349976 89.107826 4881.149902 98.060593 1863.97998 100.076118 4265.850098 105.070541 3248.889893 107.085854 4201.540039 111.359047 1769.689941 119.085953 2645.76001 121.101089 2312.879883 122.844612 1729.410034 126.091476 4203.359863 128.107239 3924.330078 133.101318 5699.439941 135.116074 2130.120117 138.175644 1766.160034 145.101364 5092.319824 147.116791 5445.669922 154.122589 7409.72998 157.101334 3459.959961 159.117523 2041.959961 161.132935 2391.0 171.116669 5129.830078 171.148483 2660.98999 173.132339 3530.530029 185.132538 4058.639893 187.147263 2394.969971 199.148209 3148.610107 201.1642 2405.409912 209.131729 3064.889893 211.147491 2331.51001 213.163834 4866.319824 225.16304 2191.469971 227.179901 2585.699951 293.227905 4209.75 295.243134 3731.399902 319.242889 4916.799805 337.252197 7867.790039 341.519165 1811.969971 408.324768 22704.980469 425.352356 53282.609375 426.337799 9446.830078 443.362274 40817.390625 444.346954 5280.47998 461.374268 35239.828125 462.35556 2498.75 479.384155 147334.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016295999 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)31-23-20-21-25(31)28(33)30-27(29(34)35)24(3)5-2/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,33)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=AGFXZLIKMWXESV-ZHQVELSSSA-N PUBMED=AP_197.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016295999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016295999 SCANS=12386 67.054848 2647.810059 69.070534 4280.120117 78.428238 1981.079956 79.054901 2875.570068 79.279518 1588.060059 81.07048 4397.120117 84.081497 12506.269531 86.097076 105107.640625 90.977081 2956.370117 91.054871 3113.080078 92.547241 7525.439941 93.070457 4574.700195 95.086052 5824.350098 100.076057 6124.839844 103.123497 18124.130859 105.070213 8100.299805 107.086197 9104.530273 109.101562 2637.050049 112.076019 3116.75 118.408524 1714.050049 119.085579 9151.400391 121.101662 3362.429932 131.085861 4643.319824 133.101517 8856.580078 135.081039 2088.939941 135.116837 3933.800049 143.085754 4648.529785 145.10112 11178.900391 147.116928 11008.900391 149.095474 2210.27002 149.132355 2117.129883 155.085236 2709.75 157.101089 8467.320312 159.116898 8404.030273 161.132706 5771.379883 168.138474 15021.450195 169.101547 5163.160156 171.116913 10286.450195 173.132828 6914.040039 175.111755 3970.47998 175.148209 4371.549805 183.117279 4485.870117 185.132416 10254.259766 185.165543 15286.730469 187.112488 2998.179932 187.148514 4634.779785 189.127121 3216.649902 191.142593 1970.040039 197.132736 3758.860107 199.148468 8275.679688 199.181412 1993.26001 201.164719 2693.949951 209.132858 9934.049805 211.147903 7840.779785 213.163818 12046.280273 220.934402 3474.350098 223.14856 3891.030029 225.162338 4854.149902 227.143066 6978.529785 227.179871 7725.209961 229.15921 4989.220215 238.991943 2412.570068 241.158905 3157.060059 241.195908 4606.089844 253.196533 2996.5 263.180389 2373.300049 279.21051 3448.340088 288.922455 2217.290039 293.226166 5197.609863 295.24234 6821.0 309.222717 2564.72998 309.256927 3829.02002 319.241974 14660.370117 337.252625 19461.830078 348.64444 2026.959961 376.587128 2084.350098 422.340393 9990.169922 434.69928 2152.439941 439.368225 142904.90625 457.378479 91228.210938 475.389526 71747.40625 483.306763 1943.140015 493.399963 266051.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016296001 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_197.mzML:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296001 SCANS=12387 52.558338 1479.540039 58.09874 1324.060059 58.26123 1302.550049 61.818562 1505.839966 69.004227 1518.609985 72.04496 3036.98999 76.049026 1488.030029 77.16758 1495.530029 79.739143 1680.219971 92.552902 2233.149902 107.085548 2285.530029 119.085541 2116.090088 128.107132 19570.75 147.116547 2674.419922 149.017151 1876.73999 159.117111 2333.360107 204.012863 1735.23999 213.162842 2191.0 227.1772 2211.280029 241.194626 2955.629883 319.243347 2278.199951 337.252655 6616.850098 382.310516 57159.921875 400.322479 12145.94043 418.331573 6361.140137 436.343719 11771.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016296003 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-methionine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)13-8(5-19)10(16)12-7(11(17)18)3-4-20-2/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NWBLDUBRKVSLBK-YUMQZZPRSA-N PUBMED=AP_197.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296003 SCANS=12388 55.055 2302.830078 56.151669 1168.420044 72.081558 1436.550049 73.908493 1692.550049 83.04982 22571.640625 92.153862 1385.949951 94.758827 1395.380005 105.445503 1340.51001 108.081093 1511.069946 111.300179 1251.109985 120.01181 1404.339966 120.99575 10938.490234 122.027153 6350.600098 156.047531 5241.5 159.184616 1323.560059 177.999451 2612.810059 195.025986 1570.540039 202.053253 73649.15625 204.068787 8416.080078 227.569199 1423.560059 235.052536 1853.22998 238.135864 1709.0 241.03157 1756.800049 243.680054 1369.390015 323.221466 2540.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016296005 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_197.mzML:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296005 SCANS=12389 52.558338 1479.540039 58.09874 1324.060059 58.26123 1302.550049 61.818562 1505.839966 69.004227 1518.609985 72.04496 3036.98999 76.049026 1488.030029 77.16758 1495.530029 79.739143 1680.219971 92.552902 2233.149902 107.085548 2285.530029 119.085541 2116.090088 128.107132 19570.75 147.116547 2674.419922 149.017151 1876.73999 159.117111 2333.360107 204.012863 1735.23999 213.162842 2191.0 227.1772 2211.280029 241.194626 2955.629883 319.243347 2278.199951 337.252655 6616.850098 382.310516 57159.921875 400.322479 12145.94043 418.331573 6361.140137 436.343719 11771.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016296007 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)26-19(17-20(24)27)22(29)25-18(2)23(30)31/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,29)(H,26,28)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=KHEGMKYEVBVMPL-OALUTQOASA-N PUBMED=AP_197.mzML:scan:3299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296007 SCANS=12390 50.319 1430.380005 55.054981 1823.589966 67.055092 2102.159912 81.070442 4499.430176 85.065651 1537.709961 95.086067 2450.370117 96.9655 1536.030029 98.933861 1537.579956 109.101303 2887.620117 117.070122 2767.199951 118.073792 2265.76001 130.065308 2001.25 132.080475 2217.540039 143.073227 2603.23999 144.080841 250957.75 145.084274 142605.546875 155.614822 1782.900024 161.107208 14104.580078 162.110336 6496.430176 162.12233 1892.069946 270.66333 1798.689941 314.27597 1911.910034 407.31369 7786.399902 424.339722 26973.519531 424.391602 3117.340088 435.966949 1871.23999 442.329559 56521.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016296009 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-isoleucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-23-26(32)30-27(28(33)34)24(3)5-2/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,27-/m0/s1 INCHIAUX=SCQYAFKBRUTQRS-UFZATIKXSA-N PUBMED=AP_197.mzML:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296009 SCANS=12391 52.558338 1479.540039 58.09874 1324.060059 58.26123 1302.550049 61.818562 1505.839966 69.004227 1518.609985 72.04496 3036.98999 76.049026 1488.030029 77.16758 1495.530029 79.739143 1680.219971 92.552902 2233.149902 107.085548 2285.530029 119.085541 2116.090088 128.107132 19570.75 147.116547 2674.419922 149.017151 1876.73999 159.117111 2333.360107 204.012863 1735.23999 213.162842 2191.0 227.1772 2211.280029 241.194626 2955.629883 319.243347 2278.199951 337.252655 6616.850098 382.310516 57159.921875 400.322479 12145.94043 418.331573 6361.140137 436.343719 11771.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016296011 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)2-3-9(15)12-7(4-19)10(16)13-8(5-20)11(17)18/h7-8,19-20H,2-5H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=WVEPAEGMUMSRAP-YUMQZZPRSA-N PUBMED=AP_197.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296011 SCANS=12392 55.055 2302.830078 56.151669 1168.420044 72.081558 1436.550049 73.908493 1692.550049 83.04982 22571.640625 92.153862 1385.949951 94.758827 1395.380005 105.445503 1340.51001 108.081093 1511.069946 111.300179 1251.109985 120.01181 1404.339966 120.99575 10938.490234 122.027153 6350.600098 156.047531 5241.5 159.184616 1323.560059 177.999451 2612.810059 195.025986 1570.540039 202.053253 73649.15625 204.068787 8416.080078 227.569199 1423.560059 235.052536 1853.22998 238.135864 1709.0 241.03157 1756.800049 243.680054 1369.390015 323.221466 2540.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016296014 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25(2)3)30(35)33-29(26(4)5)31(36)37/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=SEFJAYPXNVHQIB-MFGUWNJPSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296014 SCANS=12393 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296016 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_197.mzML:scan:3283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296016 SCANS=12394 51.333832 1381.050049 53.544079 1198.439941 55.05513 4405.450195 56.636028 1255.290039 57.070782 12645.330078 70.065933 32489.230469 71.069321 8059.680176 74.204933 1628.180054 83.086212 8387.179688 85.173569 1421.849976 95.085876 2486.76001 98.984718 6324.410156 101.096611 14105.910156 116.07093 95359.171875 117.066788 2140.699951 117.074318 25865.5 124.999977 2137.22998 135.948105 1566.160034 138.653091 1472.0 143.010712 5916.52002 181.569565 1530.459961 184.052017 1548.829956 189.229233 1629.719971 199.073029 33425.558594 243.099121 2055.790039 261.181305 1748.819946 296.294403 2353.830078 299.162262 8085.970215 335.311432 2204.48999 344.542053 1866.949951 381.319153 50088.28125 381.366333 3534.560059 399.382751 2904.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016296018 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_197.mzML:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296018 SCANS=12395 53.24374 1205.709961 60.861149 1349.469971 66.226067 1400.790039 71.086357 17627.410156 73.028954 1665.109985 73.06562 1618.829956 74.006531 1689.920044 74.024353 4989.540039 75.878143 1381.089966 83.550293 1645.98999 88.039558 1336.25 99.081009 6173.310059 120.011688 11192.089844 120.995552 17752.480469 122.027443 16071.719727 124.112511 4739.47998 151.983475 24479.990234 153.998962 6640.819824 168.10199 4034.030029 172.078888 3773.139893 177.99913 4084.540039 186.112396 2084.209961 195.025635 3982.969971 216.068817 1644.609985 218.084549 119889.632812 220.099762 12516.080078 220.574997 1418.040039 222.632294 1789.02002 224.895844 1588.069946 241.031036 40506.160156 273.121979 1392.02002 293.099304 2191.469971 307.945496 1540.660034 339.105103 4333.189941 339.17804 19495.259766 339.213928 2313.290039 340.962952 1571.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016296020 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+,29-/m1/s1 INCHIAUX=ZWYCOEOSFZTYGP-IUAQSZDVSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296020 SCANS=12396 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296022 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-25(23-24(2)3)28(33)31-22-19-20-26(31)29(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,32)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SFIIAWFBEYXQQA-MRMKNCAQSA-N PUBMED=AP_197.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296022 SCANS=12397 67.054848 2647.810059 69.070534 4280.120117 78.428238 1981.079956 79.054901 2875.570068 79.279518 1588.060059 81.07048 4397.120117 84.081497 12506.269531 86.097076 105107.640625 90.977081 2956.370117 91.054871 3113.080078 92.547241 7525.439941 93.070457 4574.700195 95.086052 5824.350098 100.076057 6124.839844 103.123497 18124.130859 105.070213 8100.299805 107.086197 9104.530273 109.101562 2637.050049 112.076019 3116.75 118.408524 1714.050049 119.085579 9151.400391 121.101662 3362.429932 131.085861 4643.319824 133.101517 8856.580078 135.081039 2088.939941 135.116837 3933.800049 143.085754 4648.529785 145.10112 11178.900391 147.116928 11008.900391 149.095474 2210.27002 149.132355 2117.129883 155.085236 2709.75 157.101089 8467.320312 159.116898 8404.030273 161.132706 5771.379883 168.138474 15021.450195 169.101547 5163.160156 171.116913 10286.450195 173.132828 6914.040039 175.111755 3970.47998 175.148209 4371.549805 183.117279 4485.870117 185.132416 10254.259766 185.165543 15286.730469 187.112488 2998.179932 187.148514 4634.779785 189.127121 3216.649902 191.142593 1970.040039 197.132736 3758.860107 199.148468 8275.679688 199.181412 1993.26001 201.164719 2693.949951 209.132858 9934.049805 211.147903 7840.779785 213.163818 12046.280273 220.934402 3474.350098 223.14856 3891.030029 225.162338 4854.149902 227.143066 6978.529785 227.179871 7725.209961 229.15921 4989.220215 238.991943 2412.570068 241.158905 3157.060059 241.195908 4606.089844 253.196533 2996.5 263.180389 2373.300049 279.21051 3448.340088 288.922455 2217.290039 293.226166 5197.609863 295.24234 6821.0 309.222717 2564.72998 309.256927 3829.02002 319.241974 14660.370117 337.252625 19461.830078 348.64444 2026.959961 376.587128 2084.350098 422.340393 9990.169922 434.69928 2152.439941 439.368225 142904.90625 457.378479 91228.210938 475.389526 71747.40625 483.306763 1943.140015 493.399963 266051.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016296024 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_glycine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m1/s1 INCHIAUX=AUAVPDRQCCQGBZ-OELXBGIFSA-N PUBMED=AP_197.mzML:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296024 SCANS=12398 52.558338 1479.540039 58.09874 1324.060059 58.26123 1302.550049 61.818562 1505.839966 69.004227 1518.609985 72.04496 3036.98999 76.049026 1488.030029 77.16758 1495.530029 79.739143 1680.219971 92.552902 2233.149902 107.085548 2285.530029 119.085541 2116.090088 128.107132 19570.75 147.116547 2674.419922 149.017151 1876.73999 159.117111 2333.360107 204.012863 1735.23999 213.162842 2191.0 227.1772 2211.280029 241.194626 2955.629883 319.243347 2278.199951 337.252655 6616.850098 382.310516 57159.921875 400.322479 12145.94043 418.331573 6361.140137 436.343719 11771.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016296026 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_197.mzML:scan:3283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296026 SCANS=12399 51.333832 1381.050049 53.544079 1198.439941 55.05513 4405.450195 56.636028 1255.290039 57.070782 12645.330078 70.065933 32489.230469 71.069321 8059.680176 74.204933 1628.180054 83.086212 8387.179688 85.173569 1421.849976 95.085876 2486.76001 98.984718 6324.410156 101.096611 14105.910156 116.07093 95359.171875 117.066788 2140.699951 117.074318 25865.5 124.999977 2137.22998 135.948105 1566.160034 138.653091 1472.0 143.010712 5916.52002 181.569565 1530.459961 184.052017 1548.829956 189.229233 1629.719971 199.073029 33425.558594 243.099121 2055.790039 261.181305 1748.819946 296.294403 2353.830078 299.162262 8085.970215 335.311432 2204.48999 344.542053 1866.949951 381.319153 50088.28125 381.366333 3534.560059 399.382751 2904.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016296028 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_197.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296028 SCANS=12400 56.108299 1419.380005 65.593269 1309.199951 73.753807 1549.959961 86.096947 5299.220215 91.054893 5185.200195 93.296661 1529.439941 93.303146 1657.560059 95.049812 2540.48999 119.049591 12998.919922 123.044403 19382.970703 136.07579 65094.339844 147.044006 9381.169922 165.040939 2670.399902 165.054688 52380.601562 169.642441 1593.780029 173.553162 1599.420044 182.081268 59490.070312 232.02597 1521.949951 289.119781 3058.26001 299.103119 1602.699951 317.115356 12422.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016296030 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_197.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296030 SCANS=12401 56.108299 1419.380005 65.593269 1309.199951 73.753807 1549.959961 86.096947 5299.220215 91.054893 5185.200195 93.296661 1529.439941 93.303146 1657.560059 95.049812 2540.48999 119.049591 12998.919922 123.044403 19382.970703 136.07579 65094.339844 147.044006 9381.169922 165.040939 2670.399902 165.054688 52380.601562 169.642441 1593.780029 173.553162 1599.420044 182.081268 59490.070312 232.02597 1521.949951 289.119781 3058.26001 299.103119 1602.699951 317.115356 12422.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016296032 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h26-28H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=IQEYOWMJZDJURJ-NSOVKSMOSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296032 SCANS=12402 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296034 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-25-20-19-22-27(32)30(36)34-26-21-23-28(34)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,35)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=SSIYHIYITRHYIE-XODFVHPTSA-N PUBMED=AP_197.mzML:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296034 SCANS=12403 54.46273 1745.52002 54.761459 1623.099976 58.06591 2243.330078 69.070717 1862.810059 72.077599 3581.929932 72.081589 71377.617188 80.751213 2272.120117 81.07032 2725.639893 84.081253 5866.779785 93.070587 5732.089844 95.085838 4484.569824 100.076172 3029.030029 105.070236 5514.810059 107.086029 7356.140137 112.076073 66118.140625 112.112534 9389.219727 114.091599 11379.759766 119.08593 6495.47998 121.101463 4320.350098 131.0858 3998.949951 133.101196 6158.959961 135.11702 4618.600098 140.107086 8608.599609 143.085846 4892.890137 145.101471 9800.209961 147.116791 13813.959961 149.132446 4012.0 157.101486 6232.339844 157.134491 2452.459961 159.116974 8012.600098 161.132797 8697.070312 169.101105 3584.379883 171.11734 5796.470215 173.132904 6090.720215 183.116867 3995.419922 185.132782 11100.389648 187.147827 11546.75 189.165405 2099.889893 199.148117 4172.439941 201.164352 4279.810059 205.165588 2238.370117 208.773834 2181.669922 209.13295 4235.990234 211.147736 10868.919922 213.164093 5126.540039 225.164429 3152.080078 229.160172 2082.100098 232.169312 2743.47998 263.180725 2821.909912 293.226837 6567.569824 295.241302 10113.44043 311.238037 9582.280273 313.25354 4945.080078 319.242096 10590.639648 337.251678 15649.870117 346.158508 2120.310059 365.787964 2529.409912 393.329224 3306.26001 394.310455 63188.089844 411.337646 14120.410156 412.321045 82936.882812 429.348663 10045.629883 430.331177 75604.296875 447.358368 10392.389648 448.342346 48529.628906 465.369904 21615.300781 483.396362 13808.669922 501.405151 51129.640625 518.431335 13286.040039 519.415527 133677.578125 536.4422 672888.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016296036 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_197.mzML:scan:3283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296036 SCANS=12404 51.333832 1381.050049 53.544079 1198.439941 55.05513 4405.450195 56.636028 1255.290039 57.070782 12645.330078 70.065933 32489.230469 71.069321 8059.680176 74.204933 1628.180054 83.086212 8387.179688 85.173569 1421.849976 95.085876 2486.76001 98.984718 6324.410156 101.096611 14105.910156 116.07093 95359.171875 117.066788 2140.699951 117.074318 25865.5 124.999977 2137.22998 135.948105 1566.160034 138.653091 1472.0 143.010712 5916.52002 181.569565 1530.459961 184.052017 1548.829956 189.229233 1629.719971 199.073029 33425.558594 243.099121 2055.790039 261.181305 1748.819946 296.294403 2353.830078 299.162262 8085.970215 335.311432 2204.48999 344.542053 1866.949951 381.319153 50088.28125 381.366333 3534.560059 399.382751 2904.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016296038 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=RYIQFUWFIFVRFQ-YCVJPRETSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296038 SCANS=12405 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296040 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_197.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296040 SCANS=12406 56.108299 1419.380005 65.593269 1309.199951 73.753807 1549.959961 86.096947 5299.220215 91.054893 5185.200195 93.296661 1529.439941 93.303146 1657.560059 95.049812 2540.48999 119.049591 12998.919922 123.044403 19382.970703 136.07579 65094.339844 147.044006 9381.169922 165.040939 2670.399902 165.054688 52380.601562 169.642441 1593.780029 173.553162 1599.420044 182.081268 59490.070312 232.02597 1521.949951 289.119781 3058.26001 299.103119 1602.699951 317.115356 12422.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016296042 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=UGNJXLUXOQKEJL-OGARUXHRSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296042 SCANS=12407 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296044 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28+,29-/m1/s1 INCHIAUX=UGNJXLUXOQKEJL-ZNKHYAJZSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296044 SCANS=12408 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296046 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,31)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=HGYZFKYJVONTAL-JYLPGNDYSA-N PUBMED=AP_197.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296046 SCANS=12409 61.621719 1359.439941 72.081451 25976.990234 79.240891 1846.280029 81.07058 1950.349976 89.107826 4881.149902 98.060593 1863.97998 100.076118 4265.850098 105.070541 3248.889893 107.085854 4201.540039 111.359047 1769.689941 119.085953 2645.76001 121.101089 2312.879883 122.844612 1729.410034 126.091476 4203.359863 128.107239 3924.330078 133.101318 5699.439941 135.116074 2130.120117 138.175644 1766.160034 145.101364 5092.319824 147.116791 5445.669922 154.122589 7409.72998 157.101334 3459.959961 159.117523 2041.959961 161.132935 2391.0 171.116669 5129.830078 171.148483 2660.98999 173.132339 3530.530029 185.132538 4058.639893 187.147263 2394.969971 199.148209 3148.610107 201.1642 2405.409912 209.131729 3064.889893 211.147491 2331.51001 213.163834 4866.319824 225.16304 2191.469971 227.179901 2585.699951 293.227905 4209.75 295.243134 3731.399902 319.242889 4916.799805 337.252197 7867.790039 341.519165 1811.969971 408.324768 22704.980469 425.352356 53282.609375 426.337799 9446.830078 443.362274 40817.390625 444.346954 5280.47998 461.374268 35239.828125 462.35556 2498.75 479.384155 147334.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016296048 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=NNOQPSRRXPOFDD-JYLPGNDYSA-N PUBMED=AP_197.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296048 SCANS=12410 61.621719 1359.439941 72.081451 25976.990234 79.240891 1846.280029 81.07058 1950.349976 89.107826 4881.149902 98.060593 1863.97998 100.076118 4265.850098 105.070541 3248.889893 107.085854 4201.540039 111.359047 1769.689941 119.085953 2645.76001 121.101089 2312.879883 122.844612 1729.410034 126.091476 4203.359863 128.107239 3924.330078 133.101318 5699.439941 135.116074 2130.120117 138.175644 1766.160034 145.101364 5092.319824 147.116791 5445.669922 154.122589 7409.72998 157.101334 3459.959961 159.117523 2041.959961 161.132935 2391.0 171.116669 5129.830078 171.148483 2660.98999 173.132339 3530.530029 185.132538 4058.639893 187.147263 2394.969971 199.148209 3148.610107 201.1642 2405.409912 209.131729 3064.889893 211.147491 2331.51001 213.163834 4866.319824 225.16304 2191.469971 227.179901 2585.699951 293.227905 4209.75 295.243134 3731.399902 319.242889 4916.799805 337.252197 7867.790039 341.519165 1811.969971 408.324768 22704.980469 425.352356 53282.609375 426.337799 9446.830078 443.362274 40817.390625 444.346954 5280.47998 461.374268 35239.828125 462.35556 2498.75 479.384155 147334.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016296050 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)34-26-21-23-28(34)30(36)33-25-20-19-22-27(32)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,36)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=NKOVCOLMWNJEQE-XODFVHPTSA-N PUBMED=AP_197.mzML:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296050 SCANS=12411 54.46273 1745.52002 54.761459 1623.099976 58.06591 2243.330078 69.070717 1862.810059 72.077599 3581.929932 72.081589 71377.617188 80.751213 2272.120117 81.07032 2725.639893 84.081253 5866.779785 93.070587 5732.089844 95.085838 4484.569824 100.076172 3029.030029 105.070236 5514.810059 107.086029 7356.140137 112.076073 66118.140625 112.112534 9389.219727 114.091599 11379.759766 119.08593 6495.47998 121.101463 4320.350098 131.0858 3998.949951 133.101196 6158.959961 135.11702 4618.600098 140.107086 8608.599609 143.085846 4892.890137 145.101471 9800.209961 147.116791 13813.959961 149.132446 4012.0 157.101486 6232.339844 157.134491 2452.459961 159.116974 8012.600098 161.132797 8697.070312 169.101105 3584.379883 171.11734 5796.470215 173.132904 6090.720215 183.116867 3995.419922 185.132782 11100.389648 187.147827 11546.75 189.165405 2099.889893 199.148117 4172.439941 201.164352 4279.810059 205.165588 2238.370117 208.773834 2181.669922 209.13295 4235.990234 211.147736 10868.919922 213.164093 5126.540039 225.164429 3152.080078 229.160172 2082.100098 232.169312 2743.47998 263.180725 2821.909912 293.226837 6567.569824 295.241302 10113.44043 311.238037 9582.280273 313.25354 4945.080078 319.242096 10590.639648 337.251678 15649.870117 346.158508 2120.310059 365.787964 2529.409912 393.329224 3306.26001 394.310455 63188.089844 411.337646 14120.410156 412.321045 82936.882812 429.348663 10045.629883 430.331177 75604.296875 447.358368 10392.389648 448.342346 48529.628906 465.369904 21615.300781 483.396362 13808.669922 501.405151 51129.640625 518.431335 13286.040039 519.415527 133677.578125 536.4422 672888.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016296052 PEPMASS=521.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-histidine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)32-25(20-24-21-30-22-31-24)28(35)33-27(23(2)3)29(36)37/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=NJCQVGLWOIQQSE-BDYUSTAISA-N PUBMED=AP_197.mzML:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296052 SCANS=12412 72.081596 23239.710938 78.559418 1711.51001 79.054764 2015.050049 81.070457 5328.879883 83.951431 2120.919922 84.922394 1945.140015 89.268188 1733.329956 93.070534 4266.560059 95.085899 2711.429932 97.076607 6822.359863 98.06031 3757.879883 100.076233 3825.379883 103.43277 2876.540039 105.070282 7147.399902 107.085876 7508.470215 109.101357 3023.360107 114.102943 46565.320312 115.087013 5756.279785 117.600357 2236.669922 119.085999 9130.400391 121.10141 6546.910156 126.091217 5442.5 128.107056 3929.629883 131.085785 4073.939941 133.101288 5764.450195 133.626968 2246.719971 135.117126 2940.189941 143.085541 2447.97998 145.100998 7603.459961 147.116913 7957.080078 154.122543 8813.269531 157.10141 8908.120117 159.11702 10081.44043 161.132812 7139.040039 169.101288 2878.73999 171.11673 6223.990234 173.132278 3470.26001 175.112289 3697.080078 175.148895 2884.709961 183.117035 3857.469971 185.132538 8256.660156 187.112534 2748.76001 187.147903 3355.469971 191.142227 2115.820068 194.001114 1899.280029 196.1259 2094.530029 196.14473 7244.870117 197.134125 1983.819946 199.148117 9321.660156 201.164581 2686.610107 209.132843 6983.959961 211.147934 6957.859863 213.163925 8346.480469 215.17897 2493.219971 227.143921 5437.549805 227.17868 5133.689941 229.160172 3424.919922 237.163406 2148.709961 241.195282 3477.77002 247.66774 1933.380005 263.178894 2524.300049 293.226654 4022.689941 295.206238 3415.620117 295.241333 4670.72998 309.256073 3053.030029 312.372253 1996.209961 319.242493 7770.040039 337.252441 12421.280273 406.424408 2229.699951 407.343323 6601.220215 408.325897 13728.870117 425.353607 5043.069824 426.337067 6664.970215 433.322998 3680.580078 444.34024 2752.219971 450.347351 28569.810547 468.359497 6679.839844 485.381439 2667.5 503.39444 26540.339844 520.210327 2423.560059 521.406067 709897.75 END IONS BEGIN IONS TITLE=CCMSLIB00016296054 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QPCCIJIILMCODO-YUMQZZPRSA-N PUBMED=AP_197.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296054 SCANS=12413 55.055 2302.830078 56.151669 1168.420044 72.081558 1436.550049 73.908493 1692.550049 83.04982 22571.640625 92.153862 1385.949951 94.758827 1395.380005 105.445503 1340.51001 108.081093 1511.069946 111.300179 1251.109985 120.01181 1404.339966 120.99575 10938.490234 122.027153 6350.600098 156.047531 5241.5 159.184616 1323.560059 177.999451 2612.810059 195.025986 1570.540039 202.053253 73649.15625 204.068787 8416.080078 227.569199 1423.560059 235.052536 1853.22998 238.135864 1709.0 241.03157 1756.800049 243.680054 1369.390015 323.221466 2540.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016296056 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_197.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296056 SCANS=12414 56.108299 1419.380005 65.593269 1309.199951 73.753807 1549.959961 86.096947 5299.220215 91.054893 5185.200195 93.296661 1529.439941 93.303146 1657.560059 95.049812 2540.48999 119.049591 12998.919922 123.044403 19382.970703 136.07579 65094.339844 147.044006 9381.169922 165.040939 2670.399902 165.054688 52380.601562 169.642441 1593.780029 173.553162 1599.420044 182.081268 59490.070312 232.02597 1521.949951 289.119781 3058.26001 299.103119 1602.699951 317.115356 12422.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016296058 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_197.mzML:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296058 SCANS=12415 53.24374 1205.709961 60.861149 1349.469971 66.226067 1400.790039 71.086357 17627.410156 73.028954 1665.109985 73.06562 1618.829956 74.006531 1689.920044 74.024353 4989.540039 75.878143 1381.089966 83.550293 1645.98999 88.039558 1336.25 99.081009 6173.310059 120.011688 11192.089844 120.995552 17752.480469 122.027443 16071.719727 124.112511 4739.47998 151.983475 24479.990234 153.998962 6640.819824 168.10199 4034.030029 172.078888 3773.139893 177.99913 4084.540039 186.112396 2084.209961 195.025635 3982.969971 216.068817 1644.609985 218.084549 119889.632812 220.099762 12516.080078 220.574997 1418.040039 222.632294 1789.02002 224.895844 1588.069946 241.031036 40506.160156 273.121979 1392.02002 293.099304 2191.469971 307.945496 1540.660034 339.105103 4333.189941 339.17804 19495.259766 339.213928 2313.290039 340.962952 1571.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016296060 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)25-18(2)22(29)26-21(28)17-19(24)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,27)(H,30,31)(H,26,28,29)/t18-,19-/m0/s1 INCHIAUX=HJLODYLNANZXGJ-OALUTQOASA-N PUBMED=AP_197.mzML:scan:3299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296060 SCANS=12416 50.319 1430.380005 55.054981 1823.589966 67.055092 2102.159912 81.070442 4499.430176 85.065651 1537.709961 95.086067 2450.370117 96.9655 1536.030029 98.933861 1537.579956 109.101303 2887.620117 117.070122 2767.199951 118.073792 2265.76001 130.065308 2001.25 132.080475 2217.540039 143.073227 2603.23999 144.080841 250957.75 145.084274 142605.546875 155.614822 1782.900024 161.107208 14104.580078 162.110336 6496.430176 162.12233 1892.069946 270.66333 1798.689941 314.27597 1911.910034 407.31369 7786.399902 424.339722 26973.519531 424.391602 3117.340088 435.966949 1871.23999 442.329559 56521.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016296062 PEPMASS=521.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-histidine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)33-27(23(2)3)28(35)32-25(29(36)37)20-24-21-30-22-31-24/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=DLFCLZDYRDLXJS-BDYUSTAISA-N PUBMED=AP_197.mzML:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296062 SCANS=12417 72.081596 23239.710938 78.559418 1711.51001 79.054764 2015.050049 81.070457 5328.879883 83.951431 2120.919922 84.922394 1945.140015 89.268188 1733.329956 93.070534 4266.560059 95.085899 2711.429932 97.076607 6822.359863 98.06031 3757.879883 100.076233 3825.379883 103.43277 2876.540039 105.070282 7147.399902 107.085876 7508.470215 109.101357 3023.360107 114.102943 46565.320312 115.087013 5756.279785 117.600357 2236.669922 119.085999 9130.400391 121.10141 6546.910156 126.091217 5442.5 128.107056 3929.629883 131.085785 4073.939941 133.101288 5764.450195 133.626968 2246.719971 135.117126 2940.189941 143.085541 2447.97998 145.100998 7603.459961 147.116913 7957.080078 154.122543 8813.269531 157.10141 8908.120117 159.11702 10081.44043 161.132812 7139.040039 169.101288 2878.73999 171.11673 6223.990234 173.132278 3470.26001 175.112289 3697.080078 175.148895 2884.709961 183.117035 3857.469971 185.132538 8256.660156 187.112534 2748.76001 187.147903 3355.469971 191.142227 2115.820068 194.001114 1899.280029 196.1259 2094.530029 196.14473 7244.870117 197.134125 1983.819946 199.148117 9321.660156 201.164581 2686.610107 209.132843 6983.959961 211.147934 6957.859863 213.163925 8346.480469 215.17897 2493.219971 227.143921 5437.549805 227.17868 5133.689941 229.160172 3424.919922 237.163406 2148.709961 241.195282 3477.77002 247.66774 1933.380005 263.178894 2524.300049 293.226654 4022.689941 295.206238 3415.620117 295.241333 4670.72998 309.256073 3053.030029 312.372253 1996.209961 319.242493 7770.040039 337.252441 12421.280273 406.424408 2229.699951 407.343323 6601.220215 408.325897 13728.870117 425.353607 5043.069824 426.337067 6664.970215 433.322998 3680.580078 444.34024 2752.219971 450.347351 28569.810547 468.359497 6679.839844 485.381439 2667.5 503.39444 26540.339844 520.210327 2423.560059 521.406067 709897.75 END IONS BEGIN IONS TITLE=CCMSLIB00016296064 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_glycine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C28H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)28(34)29-24-27(32)33/h25H,2-24H2,1H3,(H,29,34)(H,32,33)/t25-/m0/s1 INCHIAUX=YBQRLUVZBZICPR-VWLOTQADSA-N PUBMED=AP_197.mzML:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296064 SCANS=12418 52.558338 1479.540039 58.09874 1324.060059 58.26123 1302.550049 61.818562 1505.839966 69.004227 1518.609985 72.04496 3036.98999 76.049026 1488.030029 77.16758 1495.530029 79.739143 1680.219971 92.552902 2233.149902 107.085548 2285.530029 119.085541 2116.090088 128.107132 19570.75 147.116547 2674.419922 149.017151 1876.73999 159.117111 2333.360107 204.012863 1735.23999 213.162842 2191.0 227.1772 2211.280029 241.194626 2955.629883 319.243347 2278.199951 337.252655 6616.850098 382.310516 57159.921875 400.322479 12145.94043 418.331573 6361.140137 436.343719 11771.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016296066 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_197.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296066 SCANS=12419 56.108299 1419.380005 65.593269 1309.199951 73.753807 1549.959961 86.096947 5299.220215 91.054893 5185.200195 93.296661 1529.439941 93.303146 1657.560059 95.049812 2540.48999 119.049591 12998.919922 123.044403 19382.970703 136.07579 65094.339844 147.044006 9381.169922 165.040939 2670.399902 165.054688 52380.601562 169.642441 1593.780029 173.553162 1599.420044 182.081268 59490.070312 232.02597 1521.949951 289.119781 3058.26001 299.103119 1602.699951 317.115356 12422.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016296068 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-leucine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-23-27(32)30-25(28(33)34)22-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b12-11-/t25-/m0/s1 INCHIAUX=BQENGNQWNZSCJE-MQCQLYSJSA-N PUBMED=AP_197.mzML:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296068 SCANS=12420 52.558338 1479.540039 58.09874 1324.060059 58.26123 1302.550049 61.818562 1505.839966 69.004227 1518.609985 72.04496 3036.98999 76.049026 1488.030029 77.16758 1495.530029 79.739143 1680.219971 92.552902 2233.149902 107.085548 2285.530029 119.085541 2116.090088 128.107132 19570.75 147.116547 2674.419922 149.017151 1876.73999 159.117111 2333.360107 204.012863 1735.23999 213.162842 2191.0 227.1772 2211.280029 241.194626 2955.629883 319.243347 2278.199951 337.252655 6616.850098 382.310516 57159.921875 400.322479 12145.94043 418.331573 6361.140137 436.343719 11771.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016296070 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-asparagine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(27)26-21(28)17-19(24)22(29)25-18(2)23(30)31/h18-19H,3-17,24H2,1-2H3,(H,25,29)(H,30,31)(H,26,27,28)/t18-,19-/m0/s1 INCHIAUX=PQVPYHFPFLGUJV-OALUTQOASA-N PUBMED=AP_197.mzML:scan:3299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296070 SCANS=12421 50.319 1430.380005 55.054981 1823.589966 67.055092 2102.159912 81.070442 4499.430176 85.065651 1537.709961 95.086067 2450.370117 96.9655 1536.030029 98.933861 1537.579956 109.101303 2887.620117 117.070122 2767.199951 118.073792 2265.76001 130.065308 2001.25 132.080475 2217.540039 143.073227 2603.23999 144.080841 250957.75 145.084274 142605.546875 155.614822 1782.900024 161.107208 14104.580078 162.110336 6496.430176 162.12233 1892.069946 270.66333 1798.689941 314.27597 1911.910034 407.31369 7786.399902 424.339722 26973.519531 424.391602 3117.340088 435.966949 1871.23999 442.329559 56521.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016296072 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_glycine_L-proline (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24-27(32)30-23-20-21-25(30)28(33)34/h25H,2-24H2,1H3,(H,29,31)(H,33,34)/t25-/m0/s1 INCHIAUX=SVMQSDVYUYIOPW-VWLOTQADSA-N PUBMED=AP_197.mzML:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296072 SCANS=12422 52.558338 1479.540039 58.09874 1324.060059 58.26123 1302.550049 61.818562 1505.839966 69.004227 1518.609985 72.04496 3036.98999 76.049026 1488.030029 77.16758 1495.530029 79.739143 1680.219971 92.552902 2233.149902 107.085548 2285.530029 119.085541 2116.090088 128.107132 19570.75 147.116547 2674.419922 149.017151 1876.73999 159.117111 2333.360107 204.012863 1735.23999 213.162842 2191.0 227.1772 2211.280029 241.194626 2955.629883 319.243347 2278.199951 337.252655 6616.850098 382.310516 57159.921875 400.322479 12145.94043 418.331573 6361.140137 436.343719 11771.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016296074 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(4)5)30(35)32-27(31(36)37)24-25(2)3/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=PGONSRIERDGYRM-MFGUWNJPSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296074 SCANS=12423 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296076 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_197.mzML:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296076 SCANS=12424 53.24374 1205.709961 60.861149 1349.469971 66.226067 1400.790039 71.086357 17627.410156 73.028954 1665.109985 73.06562 1618.829956 74.006531 1689.920044 74.024353 4989.540039 75.878143 1381.089966 83.550293 1645.98999 88.039558 1336.25 99.081009 6173.310059 120.011688 11192.089844 120.995552 17752.480469 122.027443 16071.719727 124.112511 4739.47998 151.983475 24479.990234 153.998962 6640.819824 168.10199 4034.030029 172.078888 3773.139893 177.99913 4084.540039 186.112396 2084.209961 195.025635 3982.969971 216.068817 1644.609985 218.084549 119889.632812 220.099762 12516.080078 220.574997 1418.040039 222.632294 1789.02002 224.895844 1588.069946 241.031036 40506.160156 273.121979 1392.02002 293.099304 2191.469971 307.945496 1540.660034 339.105103 4333.189941 339.17804 19495.259766 339.213928 2313.290039 340.962952 1571.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016296078 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(2)3)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=WFXCPULRTRVFSX-YTMVLYRLSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296078 SCANS=12425 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296080 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-27(22-19-20-25-32)30(36)34-26-21-23-28(34)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,35)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=VKGROMFMLFXGEJ-XODFVHPTSA-N PUBMED=AP_197.mzML:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296080 SCANS=12426 54.46273 1745.52002 54.761459 1623.099976 58.06591 2243.330078 69.070717 1862.810059 72.077599 3581.929932 72.081589 71377.617188 80.751213 2272.120117 81.07032 2725.639893 84.081253 5866.779785 93.070587 5732.089844 95.085838 4484.569824 100.076172 3029.030029 105.070236 5514.810059 107.086029 7356.140137 112.076073 66118.140625 112.112534 9389.219727 114.091599 11379.759766 119.08593 6495.47998 121.101463 4320.350098 131.0858 3998.949951 133.101196 6158.959961 135.11702 4618.600098 140.107086 8608.599609 143.085846 4892.890137 145.101471 9800.209961 147.116791 13813.959961 149.132446 4012.0 157.101486 6232.339844 157.134491 2452.459961 159.116974 8012.600098 161.132797 8697.070312 169.101105 3584.379883 171.11734 5796.470215 173.132904 6090.720215 183.116867 3995.419922 185.132782 11100.389648 187.147827 11546.75 189.165405 2099.889893 199.148117 4172.439941 201.164352 4279.810059 205.165588 2238.370117 208.773834 2181.669922 209.13295 4235.990234 211.147736 10868.919922 213.164093 5126.540039 225.164429 3152.080078 229.160172 2082.100098 232.169312 2743.47998 263.180725 2821.909912 293.226837 6567.569824 295.241302 10113.44043 311.238037 9582.280273 313.25354 4945.080078 319.242096 10590.639648 337.251678 15649.870117 346.158508 2120.310059 365.787964 2529.409912 393.329224 3306.26001 394.310455 63188.089844 411.337646 14120.410156 412.321045 82936.882812 429.348663 10045.629883 430.331177 75604.296875 447.358368 10392.389648 448.342346 48529.628906 465.369904 21615.300781 483.396362 13808.669922 501.405151 51129.640625 518.431335 13286.040039 519.415527 133677.578125 536.4422 672888.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016296082 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25+,27-/m1/s1 INCHIAUX=GHJAVEOAJPIQCK-OWUIDRKTSA-N PUBMED=AP_197.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296082 SCANS=12427 67.054848 2647.810059 69.070534 4280.120117 78.428238 1981.079956 79.054901 2875.570068 79.279518 1588.060059 81.07048 4397.120117 84.081497 12506.269531 86.097076 105107.640625 90.977081 2956.370117 91.054871 3113.080078 92.547241 7525.439941 93.070457 4574.700195 95.086052 5824.350098 100.076057 6124.839844 103.123497 18124.130859 105.070213 8100.299805 107.086197 9104.530273 109.101562 2637.050049 112.076019 3116.75 118.408524 1714.050049 119.085579 9151.400391 121.101662 3362.429932 131.085861 4643.319824 133.101517 8856.580078 135.081039 2088.939941 135.116837 3933.800049 143.085754 4648.529785 145.10112 11178.900391 147.116928 11008.900391 149.095474 2210.27002 149.132355 2117.129883 155.085236 2709.75 157.101089 8467.320312 159.116898 8404.030273 161.132706 5771.379883 168.138474 15021.450195 169.101547 5163.160156 171.116913 10286.450195 173.132828 6914.040039 175.111755 3970.47998 175.148209 4371.549805 183.117279 4485.870117 185.132416 10254.259766 185.165543 15286.730469 187.112488 2998.179932 187.148514 4634.779785 189.127121 3216.649902 191.142593 1970.040039 197.132736 3758.860107 199.148468 8275.679688 199.181412 1993.26001 201.164719 2693.949951 209.132858 9934.049805 211.147903 7840.779785 213.163818 12046.280273 220.934402 3474.350098 223.14856 3891.030029 225.162338 4854.149902 227.143066 6978.529785 227.179871 7725.209961 229.15921 4989.220215 238.991943 2412.570068 241.158905 3157.060059 241.195908 4606.089844 253.196533 2996.5 263.180389 2373.300049 279.21051 3448.340088 288.922455 2217.290039 293.226166 5197.609863 295.24234 6821.0 309.222717 2564.72998 309.256927 3829.02002 319.241974 14660.370117 337.252625 19461.830078 348.64444 2026.959961 376.587128 2084.350098 422.340393 9990.169922 434.69928 2152.439941 439.368225 142904.90625 457.378479 91228.210938 475.389526 71747.40625 483.306763 1943.140015 493.399963 266051.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016296084 PEPMASS=442.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C23H43N3O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-18(2)22(29)26-19(23(30)31)17-20(24)27/h18-19H,3-17H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)(H,30,31)/t18-,19-/m0/s1 INCHIAUX=ZSWDQFZUZKKQCY-OALUTQOASA-N PUBMED=AP_197.mzML:scan:3299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296084 SCANS=12428 50.319 1430.380005 55.054981 1823.589966 67.055092 2102.159912 81.070442 4499.430176 85.065651 1537.709961 95.086067 2450.370117 96.9655 1536.030029 98.933861 1537.579956 109.101303 2887.620117 117.070122 2767.199951 118.073792 2265.76001 130.065308 2001.25 132.080475 2217.540039 143.073227 2603.23999 144.080841 250957.75 145.084274 142605.546875 155.614822 1782.900024 161.107208 14104.580078 162.110336 6496.430176 162.12233 1892.069946 270.66333 1798.689941 314.27597 1911.910034 407.31369 7786.399902 424.339722 26973.519531 424.391602 3117.340088 435.966949 1871.23999 442.329559 56521.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016296086 PEPMASS=323.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-cysteine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S2/c1-6(14)9(15)12-7(3-4-20-2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QPCCIJIILMCODO-SFYZADRCSA-N PUBMED=AP_197.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296086 SCANS=12429 55.055 2302.830078 56.151669 1168.420044 72.081558 1436.550049 73.908493 1692.550049 83.04982 22571.640625 92.153862 1385.949951 94.758827 1395.380005 105.445503 1340.51001 108.081093 1511.069946 111.300179 1251.109985 120.01181 1404.339966 120.99575 10938.490234 122.027153 6350.600098 156.047531 5241.5 159.184616 1323.560059 177.999451 2612.810059 195.025986 1570.540039 202.053253 73649.15625 204.068787 8416.080078 227.569199 1423.560059 235.052536 1853.22998 238.135864 1709.0 241.03157 1756.800049 243.680054 1369.390015 323.221466 2540.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016296088 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-28(25(3)4)30(35)33-29(31(36)37)26(5)7-2/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=ZVNOOXRWYTYAIZ-OGARUXHRSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296088 SCANS=12430 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296090 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h26-28H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=BBJYUSSXAOEDOQ-NSOVKSMOSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296090 SCANS=12431 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296092 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_glycine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m0/s1 INCHIAUX=AUAVPDRQCCQGBZ-UFZATIKXSA-N PUBMED=AP_197.mzML:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296092 SCANS=12432 52.558338 1479.540039 58.09874 1324.060059 58.26123 1302.550049 61.818562 1505.839966 69.004227 1518.609985 72.04496 3036.98999 76.049026 1488.030029 77.16758 1495.530029 79.739143 1680.219971 92.552902 2233.149902 107.085548 2285.530029 119.085541 2116.090088 128.107132 19570.75 147.116547 2674.419922 149.017151 1876.73999 159.117111 2333.360107 204.012863 1735.23999 213.162842 2191.0 227.1772 2211.280029 241.194626 2955.629883 319.243347 2278.199951 337.252655 6616.850098 382.310516 57159.921875 400.322479 12145.94043 418.331573 6361.140137 436.343719 11771.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016296094 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)31-22-19-20-26(31)28(33)30-25(29(34)35)23-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,33)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=RBEWSPQDXPDFPR-MRMKNCAQSA-N PUBMED=AP_197.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296094 SCANS=12433 67.054848 2647.810059 69.070534 4280.120117 78.428238 1981.079956 79.054901 2875.570068 79.279518 1588.060059 81.07048 4397.120117 84.081497 12506.269531 86.097076 105107.640625 90.977081 2956.370117 91.054871 3113.080078 92.547241 7525.439941 93.070457 4574.700195 95.086052 5824.350098 100.076057 6124.839844 103.123497 18124.130859 105.070213 8100.299805 107.086197 9104.530273 109.101562 2637.050049 112.076019 3116.75 118.408524 1714.050049 119.085579 9151.400391 121.101662 3362.429932 131.085861 4643.319824 133.101517 8856.580078 135.081039 2088.939941 135.116837 3933.800049 143.085754 4648.529785 145.10112 11178.900391 147.116928 11008.900391 149.095474 2210.27002 149.132355 2117.129883 155.085236 2709.75 157.101089 8467.320312 159.116898 8404.030273 161.132706 5771.379883 168.138474 15021.450195 169.101547 5163.160156 171.116913 10286.450195 173.132828 6914.040039 175.111755 3970.47998 175.148209 4371.549805 183.117279 4485.870117 185.132416 10254.259766 185.165543 15286.730469 187.112488 2998.179932 187.148514 4634.779785 189.127121 3216.649902 191.142593 1970.040039 197.132736 3758.860107 199.148468 8275.679688 199.181412 1993.26001 201.164719 2693.949951 209.132858 9934.049805 211.147903 7840.779785 213.163818 12046.280273 220.934402 3474.350098 223.14856 3891.030029 225.162338 4854.149902 227.143066 6978.529785 227.179871 7725.209961 229.15921 4989.220215 238.991943 2412.570068 241.158905 3157.060059 241.195908 4606.089844 253.196533 2996.5 263.180389 2373.300049 279.21051 3448.340088 288.922455 2217.290039 293.226166 5197.609863 295.24234 6821.0 309.222717 2564.72998 309.256927 3829.02002 319.241974 14660.370117 337.252625 19461.830078 348.64444 2026.959961 376.587128 2084.350098 422.340393 9990.169922 434.69928 2152.439941 439.368225 142904.90625 457.378479 91228.210938 475.389526 71747.40625 483.306763 1943.140015 493.399963 266051.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016296096 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_197.mzML:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296096 SCANS=12434 53.24374 1205.709961 60.861149 1349.469971 66.226067 1400.790039 71.086357 17627.410156 73.028954 1665.109985 73.06562 1618.829956 74.006531 1689.920044 74.024353 4989.540039 75.878143 1381.089966 83.550293 1645.98999 88.039558 1336.25 99.081009 6173.310059 120.011688 11192.089844 120.995552 17752.480469 122.027443 16071.719727 124.112511 4739.47998 151.983475 24479.990234 153.998962 6640.819824 168.10199 4034.030029 172.078888 3773.139893 177.99913 4084.540039 186.112396 2084.209961 195.025635 3982.969971 216.068817 1644.609985 218.084549 119889.632812 220.099762 12516.080078 220.574997 1418.040039 222.632294 1789.02002 224.895844 1588.069946 241.031036 40506.160156 273.121979 1392.02002 293.099304 2191.469971 307.945496 1540.660034 339.105103 4333.189941 339.17804 19495.259766 339.213928 2313.290039 340.962952 1571.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016296098 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_197.mzML:scan:3283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296098 SCANS=12435 51.333832 1381.050049 53.544079 1198.439941 55.05513 4405.450195 56.636028 1255.290039 57.070782 12645.330078 70.065933 32489.230469 71.069321 8059.680176 74.204933 1628.180054 83.086212 8387.179688 85.173569 1421.849976 95.085876 2486.76001 98.984718 6324.410156 101.096611 14105.910156 116.07093 95359.171875 117.066788 2140.699951 117.074318 25865.5 124.999977 2137.22998 135.948105 1566.160034 138.653091 1472.0 143.010712 5916.52002 181.569565 1530.459961 184.052017 1548.829956 189.229233 1629.719971 199.073029 33425.558594 243.099121 2055.790039 261.181305 1748.819946 296.294403 2353.830078 299.162262 8085.970215 335.311432 2204.48999 344.542053 1866.949951 381.319153 50088.28125 381.366333 3534.560059 399.382751 2904.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016296100 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_197.mzML:scan:3283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296100 SCANS=12436 51.333832 1381.050049 53.544079 1198.439941 55.05513 4405.450195 56.636028 1255.290039 57.070782 12645.330078 70.065933 32489.230469 71.069321 8059.680176 74.204933 1628.180054 83.086212 8387.179688 85.173569 1421.849976 95.085876 2486.76001 98.984718 6324.410156 101.096611 14105.910156 116.07093 95359.171875 117.066788 2140.699951 117.074318 25865.5 124.999977 2137.22998 135.948105 1566.160034 138.653091 1472.0 143.010712 5916.52002 181.569565 1530.459961 184.052017 1548.829956 189.229233 1629.719971 199.073029 33425.558594 243.099121 2055.790039 261.181305 1748.819946 296.294403 2353.830078 299.162262 8085.970215 335.311432 2204.48999 344.542053 1866.949951 381.319153 50088.28125 381.366333 3534.560059 399.382751 2904.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016296102 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_197.mzML:scan:3283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296102 SCANS=12437 51.333832 1381.050049 53.544079 1198.439941 55.05513 4405.450195 56.636028 1255.290039 57.070782 12645.330078 70.065933 32489.230469 71.069321 8059.680176 74.204933 1628.180054 83.086212 8387.179688 85.173569 1421.849976 95.085876 2486.76001 98.984718 6324.410156 101.096611 14105.910156 116.07093 95359.171875 117.066788 2140.699951 117.074318 25865.5 124.999977 2137.22998 135.948105 1566.160034 138.653091 1472.0 143.010712 5916.52002 181.569565 1530.459961 184.052017 1548.829956 189.229233 1629.719971 199.073029 33425.558594 243.099121 2055.790039 261.181305 1748.819946 296.294403 2353.830078 299.162262 8085.970215 335.311432 2204.48999 344.542053 1866.949951 381.319153 50088.28125 381.366333 3534.560059 399.382751 2904.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016296104 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_197.mzML:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296104 SCANS=12438 52.558338 1479.540039 58.09874 1324.060059 58.26123 1302.550049 61.818562 1505.839966 69.004227 1518.609985 72.04496 3036.98999 76.049026 1488.030029 77.16758 1495.530029 79.739143 1680.219971 92.552902 2233.149902 107.085548 2285.530029 119.085541 2116.090088 128.107132 19570.75 147.116547 2674.419922 149.017151 1876.73999 159.117111 2333.360107 204.012863 1735.23999 213.162842 2191.0 227.1772 2211.280029 241.194626 2955.629883 319.243347 2278.199951 337.252655 6616.850098 382.310516 57159.921875 400.322479 12145.94043 418.331573 6361.140137 436.343719 11771.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016296107 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_glycine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-25(22-24(2)3)28(34)29-23-27(32)33/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b12-11-/t25-/m0/s1 INCHIAUX=TXJPJQSUVJQPKD-MQCQLYSJSA-N PUBMED=AP_197.mzML:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296107 SCANS=12439 52.558338 1479.540039 58.09874 1324.060059 58.26123 1302.550049 61.818562 1505.839966 69.004227 1518.609985 72.04496 3036.98999 76.049026 1488.030029 77.16758 1495.530029 79.739143 1680.219971 92.552902 2233.149902 107.085548 2285.530029 119.085541 2116.090088 128.107132 19570.75 147.116547 2674.419922 149.017151 1876.73999 159.117111 2333.360107 204.012863 1735.23999 213.162842 2191.0 227.1772 2211.280029 241.194626 2955.629883 319.243347 2278.199951 337.252655 6616.850098 382.310516 57159.921875 400.322479 12145.94043 418.331573 6361.140137 436.343719 11771.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016296109 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)34-26-21-23-28(34)30(36)33-27(31(37)38)22-19-20-25-32/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,36)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=NQWPEAPTYSVJNH-XODFVHPTSA-N PUBMED=AP_197.mzML:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296109 SCANS=12440 54.46273 1745.52002 54.761459 1623.099976 58.06591 2243.330078 69.070717 1862.810059 72.077599 3581.929932 72.081589 71377.617188 80.751213 2272.120117 81.07032 2725.639893 84.081253 5866.779785 93.070587 5732.089844 95.085838 4484.569824 100.076172 3029.030029 105.070236 5514.810059 107.086029 7356.140137 112.076073 66118.140625 112.112534 9389.219727 114.091599 11379.759766 119.08593 6495.47998 121.101463 4320.350098 131.0858 3998.949951 133.101196 6158.959961 135.11702 4618.600098 140.107086 8608.599609 143.085846 4892.890137 145.101471 9800.209961 147.116791 13813.959961 149.132446 4012.0 157.101486 6232.339844 157.134491 2452.459961 159.116974 8012.600098 161.132797 8697.070312 169.101105 3584.379883 171.11734 5796.470215 173.132904 6090.720215 183.116867 3995.419922 185.132782 11100.389648 187.147827 11546.75 189.165405 2099.889893 199.148117 4172.439941 201.164352 4279.810059 205.165588 2238.370117 208.773834 2181.669922 209.13295 4235.990234 211.147736 10868.919922 213.164093 5126.540039 225.164429 3152.080078 229.160172 2082.100098 232.169312 2743.47998 263.180725 2821.909912 293.226837 6567.569824 295.241302 10113.44043 311.238037 9582.280273 313.25354 4945.080078 319.242096 10590.639648 337.251678 15649.870117 346.158508 2120.310059 365.787964 2529.409912 393.329224 3306.26001 394.310455 63188.089844 411.337646 14120.410156 412.321045 82936.882812 429.348663 10045.629883 430.331177 75604.296875 447.358368 10392.389648 448.342346 48529.628906 465.369904 21615.300781 483.396362 13808.669922 501.405151 51129.640625 518.431335 13286.040039 519.415527 133677.578125 536.4422 672888.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016296111 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_197.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296111 SCANS=12441 56.108299 1419.380005 65.593269 1309.199951 73.753807 1549.959961 86.096947 5299.220215 91.054893 5185.200195 93.296661 1529.439941 93.303146 1657.560059 95.049812 2540.48999 119.049591 12998.919922 123.044403 19382.970703 136.07579 65094.339844 147.044006 9381.169922 165.040939 2670.399902 165.054688 52380.601562 169.642441 1593.780029 173.553162 1599.420044 182.081268 59490.070312 232.02597 1521.949951 289.119781 3058.26001 299.103119 1602.699951 317.115356 12422.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016296113 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(26(2)3)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=JNARJUKTHUMGLM-YTMVLYRLSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296113 SCANS=12442 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296115 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_197.mzML:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296115 SCANS=12443 53.24374 1205.709961 60.861149 1349.469971 66.226067 1400.790039 71.086357 17627.410156 73.028954 1665.109985 73.06562 1618.829956 74.006531 1689.920044 74.024353 4989.540039 75.878143 1381.089966 83.550293 1645.98999 88.039558 1336.25 99.081009 6173.310059 120.011688 11192.089844 120.995552 17752.480469 122.027443 16071.719727 124.112511 4739.47998 151.983475 24479.990234 153.998962 6640.819824 168.10199 4034.030029 172.078888 3773.139893 177.99913 4084.540039 186.112396 2084.209961 195.025635 3982.969971 216.068817 1644.609985 218.084549 119889.632812 220.099762 12516.080078 220.574997 1418.040039 222.632294 1789.02002 224.895844 1588.069946 241.031036 40506.160156 273.121979 1392.02002 293.099304 2191.469971 307.945496 1540.660034 339.105103 4333.189941 339.17804 19495.259766 339.213928 2313.290039 340.962952 1571.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016296117 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=AP_197.mzML:scan:3160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296117 SCANS=12444 58.12199 1991.859985 71.086441 11114.919922 81.07058 3095.060059 88.112717 45178.828125 91.054497 2365.709961 93.070267 5702.779785 95.08606 7247.959961 97.101578 3329.320068 101.845963 1946.890015 105.070557 9341.370117 105.18631 1663.98999 107.085991 6737.700195 109.101692 2717.350098 119.085854 13604.660156 120.888992 2212.310059 121.101479 6067.390137 131.085342 5012.25 133.101013 11506.730469 135.116669 5490.0 139.857941 1794.560059 142.123352 4903.419922 143.0858 3934.26001 145.10141 11268.950195 147.11705 11414.019531 149.132233 3460.580078 157.101151 11108.660156 159.116669 13798.790039 161.132629 6600.390137 167.616257 1861.540039 168.547867 1914.949951 169.101761 3034.610107 170.153931 91307.070312 171.116852 6530.370117 173.13324 3136.649902 175.111465 2748.320068 175.148148 2775.580078 175.821732 2509.179932 184.169281 5720.0 185.133133 9254.849609 187.147491 2901.969971 189.127411 2485.870117 189.163834 2414.25 196.169861 4927.47998 198.185684 3110.199951 199.148285 12290.759766 201.1642 3731.409912 203.142151 2642.159912 208.171844 2101.689941 209.132263 3826.280029 210.18512 6211.399902 211.148117 5744.589844 212.201584 3509.540039 213.163681 16964.160156 215.17926 3352.580078 222.185013 4704.859863 225.165573 2583.879883 227.142899 5329.709961 227.179108 20022.609375 229.158539 2827.379883 236.200043 3983.23999 237.164688 2300.169922 241.194427 10243.44043 250.215332 3458.350098 262.216736 4521.490234 276.233276 2312.820068 290.642914 1876.410034 293.227783 3437.719971 295.210114 3634.659912 295.242188 13585.730469 309.25824 2992.080078 316.261475 3334.719971 319.241913 15026.429688 337.252014 54070.171875 355.263336 3157.820068 374.704865 2104.370117 424.357239 326964.34375 442.367889 57244.53125 442.415649 1304.439941 460.37915 19070.529297 477.355042 2459.360107 478.39032 14594.269531 523.37207 2733.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296119 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_197.mzML:scan:2382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296119 SCANS=12445 52.558338 1479.540039 58.09874 1324.060059 58.26123 1302.550049 61.818562 1505.839966 69.004227 1518.609985 72.04496 3036.98999 76.049026 1488.030029 77.16758 1495.530029 79.739143 1680.219971 92.552902 2233.149902 107.085548 2285.530029 119.085541 2116.090088 128.107132 19570.75 147.116547 2674.419922 149.017151 1876.73999 159.117111 2333.360107 204.012863 1735.23999 213.162842 2191.0 227.1772 2211.280029 241.194626 2955.629883 319.243347 2278.199951 337.252655 6616.850098 382.310516 57159.921875 400.322479 12145.94043 418.331573 6361.140137 436.343719 11771.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016296121 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)19-14(11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=PIPBXOVSEMLUHM-XBFCOCLRSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296121 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296121 SCANS=12446 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296123 PEPMASS=245.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O4/c1-3-4-5-6-9(14)13-8(2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m0/s1 INCHIAUX=ILRVFICCIAEUDJ-QMMMGPOBSA-N PUBMED=AP_193.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296123 SCANS=12447 57.068611 1121.180054 57.070801 11852.769531 63.61887 1125.560059 66.327568 1059.380005 72.045189 30155.320312 73.521217 1075.459961 85.065498 10695.120117 88.085136 1096.5 90.820709 1274.150024 100.075813 2306.330078 104.502487 1246.150024 108.849953 1126.319946 133.060852 4142.140137 161.092072 91415.15625 162.076096 3936.050049 238.218399 1459.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016296125 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-11(8-18)13(20)17-10(14(21)22)5-3-4-6-15/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=WICBQPUCHSHGAU-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296125 SCANS=12448 56.014111 3503.070068 56.253342 2276.48999 58.06316 4622.680176 58.066059 87165.296875 64.410492 1603.599976 65.170753 1761.050049 69.0914 1672.630005 70.413269 1666.650024 71.061211 2829.790039 71.878769 1595.02002 72.045197 260005.890625 72.081429 2273.280029 74.024406 25645.890625 84.044991 15480.5 84.081451 115799.40625 85.076782 4867.859863 86.060623 3316.030029 86.097092 194534.921875 90.055527 25459.359375 100.076309 22415.660156 102.05542 198294.125 103.075974 2061.889893 111.092003 4061.040039 116.071022 4335.319824 118.086594 19280.220703 127.086693 3674.810059 129.102386 338064.125 130.086426 141468.859375 145.060303 5377.75 146.044754 24618.119141 146.117294 3787.830078 155.081528 3103.719971 157.084412 2548.379883 157.09726 49901.800781 157.133408 27954.710938 158.117859 7988.040039 162.076309 12346.780273 173.092117 147441.53125 174.07605 47881.359375 175.143951 24707.609375 199.071915 4796.029785 199.14537 2779.97998 201.123398 622403.75 202.1073 22492.550781 203.17543 3117.810059 228.170578 22115.009766 229.155472 2626.840088 245.113693 3828.120117 246.180786 22684.140625 247.165909 3276.060059 272.159637 3235.310059 273.14444 226977.59375 318.202209 1091599.75 END IONS BEGIN IONS TITLE=CCMSLIB00016296127 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)17-9-12(18)16-8-5-4-7-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=PUZGDSUUQOGHHM-DTIOYNMSSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296127 SCANS=12449 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296129 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=BJAXWYIGSLMRPV-WDEREUQCSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296129 SCANS=12450 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296131 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9-,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-BBBLOLIVSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296131 SCANS=12451 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296133 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O6/c1-6(12-8(15)4-5-19-3)10(16)13-9(7(2)14)11(17)18/h6-7,9,14H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t6-,7+,9-/m0/s1 INCHIAUX=WNLGMNHUFRHKMJ-OOZYFLPDSA-N PUBMED=AP_193.mzML:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296133 SCANS=12452 70.065933 32457.5 98.09684 10265.620117 111.148857 1252.569946 113.071274 12005.480469 114.055389 15961.370117 115.086723 1891.5 115.251694 1373.420044 116.07061 3659.929932 120.285713 1259.670044 139.0504 2998.48999 141.065811 2012.02002 142.086334 127693.71875 144.102585 2175.52002 152.483658 1341.859985 159.076706 2990.219971 161.128906 3696.649902 169.097961 1491.680054 185.091644 2791.0 187.107483 6787.859863 231.097626 5350.799805 265.236511 1323.680054 277.056427 2126.47998 284.884369 1316.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296135 PEPMASS=487.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)28-19(17-21(26)30)22(31)27-16-13-12-14-18(25)24(33)34/h18-20,29H,2-17,25H2,1H3,(H2,26,30)(H,27,31)(H,28,32)(H,33,34)/t18-,19-,20?/m0/s1 INCHIAUX=YZDXQZMWOMRCCH-NFBCFJMWSA-N PUBMED=AP_193.mzML:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296135 SCANS=12453 58.06596 5200.709961 65.486778 1614.589966 72.045197 56367.269531 74.024307 10779.089844 76.893867 1889.719971 80.702888 1656.650024 84.081398 18184.939453 86.092216 3585.850098 86.097054 48335.480469 90.055496 2610.459961 90.977341 2094.199951 94.065376 2790.629883 100.076012 2211.709961 102.055412 102940.796875 112.075813 2786.709961 116.315308 1793.390015 126.127434 2329.5 129.1026 14083.709961 130.086365 174140.84375 139.122925 3617.879883 157.133224 3003.0 158.117416 6637.910156 161.091888 13855.599609 173.091995 29480.910156 173.127853 5120.97998 175.144073 391978.09375 184.133057 2912.330078 201.086639 5325.439941 201.123871 9325.950195 229.154572 171496.328125 246.181381 4059.469971 257.149628 16349.240234 259.165771 5605.040039 286.212067 10144.94043 291.269348 1917.449951 296.19931 2643.889893 297.491028 1972.670044 299.507111 1984.790039 301.176331 3792.070068 314.207001 24776.169922 341.3414 2051.439941 386.228302 8430.580078 393.74707 1988.97998 395.461456 2058.600098 413.274902 15114.610352 431.284546 8295.139648 457.069977 1934.72998 487.348389 22058.179688 513.251099 2065.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296137 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)18-11(6-19)13(21)17-10(14(22)23)4-9-5-15-7-16-9/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/b8-3+/t10-,11-/m0/s1 INCHIAUX=MDULFNNVXSPVBS-CWPUROJRSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296137 SCANS=12454 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296139 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296139 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296139 SCANS=12455 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296141 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-histidine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-8(19)3-4-12(20)18-11(5-10-6-15-7-16-10)13(21)17-9(2)14(22)23/h6-7,9,11H,3-5H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t9-,11-/m0/s1 INCHIAUX=SXAPFRLDGOWCCR-ONGXEEELSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296141 SCANS=12456 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296143 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-10-13(19)16-9-6-5-7-11(15)14(20)21/h11H,2-10,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t11-/m0/s1 INCHIAUX=JMWPJJANXOWDEL-NSHDSACASA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296143 SCANS=12457 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296145 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-9-6-5-7-11(15)14(21)17-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m0/s1 INCHIAUX=MCXVFSKTAOLDCB-NSHDSACASA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296145 SCANS=12458 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296147 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11+/m0/s1 INCHIAUX=JTPJWNSMAJVYCL-MJKAUQOVSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296147 SCANS=12459 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296149 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-methionine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)14-9(2)12(18)15-10(13(19)20)6-7-21-3/h9-10H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=GIAATUUHYVFJIP-UWVGGRQHSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296149 SCANS=12460 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296151 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WZSQACDSEMHHOX-HOTGVXAUSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296151 SCANS=12461 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296153 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296153 SCANS=12462 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296155 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-OCIBVNFRSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296155 SCANS=12463 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296157 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296157 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296157 SCANS=12464 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296159 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)12-6-10(16)13-8(11(17)18)3-4-19-2/h7-8,14H,3-6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=AJROQXHYVRMNGO-MQWKRIRWSA-N PUBMED=AP_193.mzML:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296159 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296159 SCANS=12465 51.142239 1066.23999 51.866039 1226.48999 55.054901 1742.209961 56.35487 1071.0 63.316601 1246.880005 69.548843 1154.829956 72.081558 4298.859863 73.98185 1096.930054 78.414062 1136.369995 84.734222 1280.560059 88.686279 1345.660034 92.312523 1357.349976 98.060623 4795.359863 99.409813 1440.920044 100.112228 2317.5 111.393517 1365.349976 116.07103 17328.509766 130.065475 5098.160156 132.044586 1562.119995 144.10202 57110.769531 157.075943 4560.290039 158.060013 3809.600098 160.133286 2796.879883 165.542465 1327.290039 169.28125 1326.199951 175.086792 3392.590088 201.066528 2365.310059 203.082016 3679.179932 275.105438 3015.669922 293.089752 1668.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016296161 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296161 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296161 SCANS=12466 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296163 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)19-14(10-13-6-4-3-5-7-13)16(22)18-12(2)17(23)24/h3-7,12,14H,8-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=KWJQOJJXOBFWKR-JSGCOSHPSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296163 SCANS=12467 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296165 PEPMASS=307.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)18-13(16(22)17-10-15(20)21)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=VODOHXVCTYJKQW-ZDUSSCGKSA-N PUBMED=AP_193.mzML:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296165 SCANS=12468 63.168758 1328.640015 68.893013 1172.310059 70.065933 15413.19043 81.345917 1361.099976 93.070297 3261.75 98.097023 8640.80957 99.896637 1359.329956 114.055267 4571.060059 117.440323 1620.359985 117.549149 1394.650024 121.065063 43937.101562 142.086319 104207.21875 170.079895 1343.47998 209.864517 1660.77002 244.112518 4063.429932 261.123077 22474.140625 268.380249 1561.030029 290.117065 3631.610107 307.165222 2807.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296167 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-M PUBMED=AP_193.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296167 SCANS=12469 69.494263 1367.099976 79.767143 1236.719971 84.045059 16742.939453 85.952797 1319.069946 100.039429 1391.630005 122.027237 4005.73999 128.061722 2922.26001 128.070801 39751.179688 132.011429 1360.530029 142.032364 2387.100098 156.06546 17387.380859 174.076035 37725.921875 177.820847 1404.150024 181.073227 1855.780029 202.071701 2442.659912 202.214523 1448.400024 213.033371 7325.649902 215.048431 2143.909912 233.059326 3067.610107 241.028214 1583.560059 253.533966 1754.26001 282.121613 21083.419922 287.068298 1724.609985 305.079559 2262.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016296169 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296169 SCANS=12470 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296171 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)15-10(7(2)3)12(18)14-9(6-16)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=YUXQYOWCVRUWNP-VCQGXKKCSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296171 SCANS=12471 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296173 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296173 SCANS=12472 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296175 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(13(19)20)14-12(18)10(8(5)16)15-11(17)7(3)4/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=FQQSQGRYTDXWDI-UTLUCORTSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296175 SCANS=12473 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296177 PEPMASS=245.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H20N2O4/c1-4-7(2)5-9(14)12-6-10(15)13-8(3)11(16)17/h7-8H,4-6H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=KBORKRUBGVITOA-MQWKRIRWSA-N PUBMED=AP_193.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296177 SCANS=12474 57.068611 1121.180054 57.070801 11852.769531 63.61887 1125.560059 66.327568 1059.380005 72.045189 30155.320312 73.521217 1075.459961 85.065498 10695.120117 88.085136 1096.5 90.820709 1274.150024 100.075813 2306.330078 104.502487 1246.150024 108.849953 1126.319946 133.060852 4142.140137 161.092072 91415.15625 162.076096 3936.050049 238.218399 1459.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016296179 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10+/m1/s1 INCHIAUX=NWDFIPOJZGNTPY-PIOFTHJTSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296179 SCANS=12475 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296181 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-threonine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O6/c1-5(14)4-8(16)12-6(2)10(17)13-9(7(3)15)11(18)19/h5-7,9,14-15H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t5?,6-,7+,9-/m0/s1 INCHIAUX=VQNJQFGJYPCZGW-AUYINJEUSA-N PUBMED=AP_193.mzML:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296181 SCANS=12476 70.065933 32457.5 98.09684 10265.620117 111.148857 1252.569946 113.071274 12005.480469 114.055389 15961.370117 115.086723 1891.5 115.251694 1373.420044 116.07061 3659.929932 120.285713 1259.670044 139.0504 2998.48999 141.065811 2012.02002 142.086334 127693.71875 144.102585 2175.52002 152.483658 1341.859985 159.076706 2990.219971 161.128906 3696.649902 169.097961 1491.680054 185.091644 2791.0 187.107483 6787.859863 231.097626 5350.799805 265.236511 1323.680054 277.056427 2126.47998 284.884369 1316.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296183 PEPMASS=487.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)27-18(14-12-13-16-25)22(31)28-19(24(33)34)17-21(26)30/h18-20,29H,2-17,25H2,1H3,(H2,26,30)(H,27,32)(H,28,31)(H,33,34)/t18-,19-,20?/m0/s1 INCHIAUX=VPYGJAKJSBMPOE-NFBCFJMWSA-N PUBMED=AP_193.mzML:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296183 SCANS=12477 58.06596 5200.709961 65.486778 1614.589966 72.045197 56367.269531 74.024307 10779.089844 76.893867 1889.719971 80.702888 1656.650024 84.081398 18184.939453 86.092216 3585.850098 86.097054 48335.480469 90.055496 2610.459961 90.977341 2094.199951 94.065376 2790.629883 100.076012 2211.709961 102.055412 102940.796875 112.075813 2786.709961 116.315308 1793.390015 126.127434 2329.5 129.1026 14083.709961 130.086365 174140.84375 139.122925 3617.879883 157.133224 3003.0 158.117416 6637.910156 161.091888 13855.599609 173.091995 29480.910156 173.127853 5120.97998 175.144073 391978.09375 184.133057 2912.330078 201.086639 5325.439941 201.123871 9325.950195 229.154572 171496.328125 246.181381 4059.469971 257.149628 16349.240234 259.165771 5605.040039 286.212067 10144.94043 291.269348 1917.449951 296.19931 2643.889893 297.491028 1972.670044 299.507111 1984.790039 301.176331 3792.070068 314.207001 24776.169922 341.3414 2051.439941 386.228302 8430.580078 393.74707 1988.97998 395.461456 2058.600098 413.274902 15114.610352 431.284546 8295.139648 457.069977 1934.72998 487.348389 22058.179688 513.251099 2065.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296185 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296185 SCANS=12478 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296187 PEPMASS=576.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-30(26-27-21-23-28(37)24-22-27)32(39)36-29(33(40)41)19-17-18-25-34/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=AOPMAVSNKLWIAG-KYJUHHDHSA-N PUBMED=AP_193.mzML:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296187 SCANS=12479 60.370811 1684.180054 65.863274 1708.47998 86.09687 3198.72998 87.195953 2042.0 90.976883 2146.939941 93.591583 1853.890015 97.947311 1940.119995 103.123161 2349.719971 129.102341 25164.019531 132.6017 1897.459961 133.101608 2369.070068 133.264404 1961.400024 137.717758 2087.889893 174.160217 6924.759766 190.471176 2159.550049 302.378326 2229.27002 383.067902 2461.590088 396.324585 5041.77002 414.33667 76700.34375 459.394623 18865.949219 460.343018 17591.060547 505.399506 70676.1875 542.506836 2105.530029 576.437012 51349.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016296189 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-30(26-27-21-23-28(37)24-22-27)32(39)36-29(33(40)41)19-17-18-25-34/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=AOPMAVSNKLWIAG-KYJUHHDHSA-N PUBMED=AP_193.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296189 SCANS=12480 55.560989 1472.819946 56.573078 1579.98999 69.496017 1688.780029 72.577858 1952.609985 72.830338 1637.540039 86.096863 4063.409912 112.075958 2614.709961 124.483749 2148.820068 129.102417 24961.75 138.226364 1893.280029 174.160706 5249.959961 396.325195 3771.669922 414.279907 3429.939941 414.336334 72517.90625 459.394379 17465.539062 460.342255 26064.449219 505.399445 73819.757812 576.436646 52533.78125 589.780396 2228.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016296191 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296191 SCANS=12481 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296193 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-9-13(19)17-11(14(20)21)6-4-5-7-15/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=QGWPBINYJBBEGP-DTIOYNMSSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296193 SCANS=12482 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296195 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10+/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-GNKRQNHBSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296195 SCANS=12483 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296197 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296197 SCANS=12484 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296199 PEPMASS=541.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-threonine_L-glutamate (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C)O INCHI=InChI=1S/C29H52N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)31-27(23(2)32)28(36)30-24(29(37)38)21-22-26(34)35/h10-11,23-24,27,32H,3-9,12-22H2,1-2H3,(H,30,36)(H,31,33)(H,34,35)(H,37,38)/p-2/b11-10-/t23-,24+,27+/m1/s1 INCHIAUX=SYQAQSCTTPXMPD-FEUXVIRSSA-L PUBMED=AP_193.mzML:scan:3412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296199 SCANS=12485 51.894772 1589.48999 52.465141 1740.439941 75.92646 1839.160034 80.036636 2029.560059 102.492867 2052.0 122.321487 2264.679932 219.560532 2058.97998 220.402176 1968.650024 248.88768 1962.160034 257.266571 2587.919922 285.298035 2191.780029 311.291565 2409.879883 339.114838 2141.73999 414.404694 2008.140015 425.302765 103857.617188 439.318787 9913.009766 466.328278 2400.580078 469.924957 1971.219971 541.386414 104934.648438 541.536438 9940.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016296201 PEPMASS=487.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NCCCC[C@H](N)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)27-16-13-12-14-18(25)22(31)28-21(30)17-19(26)24(33)34/h18-20,29H,2-17,25-26H2,1H3,(H,27,32)(H,33,34)(H,28,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=LVAIASITIVFWFZ-NFBCFJMWSA-N PUBMED=AP_193.mzML:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296201 SCANS=12486 58.06596 5200.709961 65.486778 1614.589966 72.045197 56367.269531 74.024307 10779.089844 76.893867 1889.719971 80.702888 1656.650024 84.081398 18184.939453 86.092216 3585.850098 86.097054 48335.480469 90.055496 2610.459961 90.977341 2094.199951 94.065376 2790.629883 100.076012 2211.709961 102.055412 102940.796875 112.075813 2786.709961 116.315308 1793.390015 126.127434 2329.5 129.1026 14083.709961 130.086365 174140.84375 139.122925 3617.879883 157.133224 3003.0 158.117416 6637.910156 161.091888 13855.599609 173.091995 29480.910156 173.127853 5120.97998 175.144073 391978.09375 184.133057 2912.330078 201.086639 5325.439941 201.123871 9325.950195 229.154572 171496.328125 246.181381 4059.469971 257.149628 16349.240234 259.165771 5605.040039 286.212067 10144.94043 291.269348 1917.449951 296.19931 2643.889893 297.491028 1972.670044 299.507111 1984.790039 301.176331 3792.070068 314.207001 24776.169922 341.3414 2051.439941 386.228302 8430.580078 393.74707 1988.97998 395.461456 2058.600098 413.274902 15114.610352 431.284546 8295.139648 457.069977 1934.72998 487.348389 22058.179688 513.251099 2065.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296203 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_193.mzML:scan:2050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296203 SCANS=12487 53.018429 1187.569946 61.28373 1238.77002 75.760422 1273.449951 89.03907 1353.719971 97.116158 1222.329956 101.704193 1658.22998 116.04982 3885.47998 116.40831 1463.060059 118.065063 2999.330078 127.401817 1386.72998 128.953705 2273.929932 132.737976 1304.01001 134.060379 3827.129883 137.555634 1333.359985 140.763885 1284.22998 144.044495 36028.871094 162.05484 3140.080078 181.000992 1432.130005 188.034103 133592.421875 211.47522 1523.339966 216.06543 45586.539062 247.291107 1570.51001 271.19577 1434.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016296205 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-threonine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O6/c1-5(14)4-8(16)13-9(7(3)15)10(17)12-6(2)11(18)19/h5-7,9,14-15H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t5?,6-,7+,9-/m0/s1 INCHIAUX=QMZRYLDJUUXFIG-AUYINJEUSA-N PUBMED=AP_193.mzML:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296205 SCANS=12488 70.065933 32457.5 98.09684 10265.620117 111.148857 1252.569946 113.071274 12005.480469 114.055389 15961.370117 115.086723 1891.5 115.251694 1373.420044 116.07061 3659.929932 120.285713 1259.670044 139.0504 2998.48999 141.065811 2012.02002 142.086334 127693.71875 144.102585 2175.52002 152.483658 1341.859985 159.076706 2990.219971 161.128906 3696.649902 169.097961 1491.680054 185.091644 2791.0 187.107483 6787.859863 231.097626 5350.799805 265.236511 1323.680054 277.056427 2126.47998 284.884369 1316.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296207 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-11(6-4-5-7-15)14(21)16-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=QHCZFHCOWUKHGU-DTIOYNMSSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296207 SCANS=12489 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296209 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(11(3)20)17(23)24/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=WXADXNWBPVFSSD-XBFCOCLRSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296209 SCANS=12490 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296211 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-M PUBMED=AP_193.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296211 SCANS=12491 69.494263 1367.099976 79.767143 1236.719971 84.045059 16742.939453 85.952797 1319.069946 100.039429 1391.630005 122.027237 4005.73999 128.061722 2922.26001 128.070801 39751.179688 132.011429 1360.530029 142.032364 2387.100098 156.06546 17387.380859 174.076035 37725.921875 177.820847 1404.150024 181.073227 1855.780029 202.071701 2442.659912 202.214523 1448.400024 213.033371 7325.649902 215.048431 2143.909912 233.059326 3067.610107 241.028214 1583.560059 253.533966 1754.26001 282.121613 21083.419922 287.068298 1724.609985 305.079559 2262.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016296213 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=WAXISLGWPLOEIS-ONGXEEELSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296213 SCANS=12492 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296215 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O6/c1-6(2)3-9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h6-8,14-15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=WPHNKXQFDQDGKG-SFYZADRCSA-N PUBMED=AP_193.mzML:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296215 SCANS=12493 70.065933 32457.5 98.09684 10265.620117 111.148857 1252.569946 113.071274 12005.480469 114.055389 15961.370117 115.086723 1891.5 115.251694 1373.420044 116.07061 3659.929932 120.285713 1259.670044 139.0504 2998.48999 141.065811 2012.02002 142.086334 127693.71875 144.102585 2175.52002 152.483658 1341.859985 159.076706 2990.219971 161.128906 3696.649902 169.097961 1491.680054 185.091644 2791.0 187.107483 6787.859863 231.097626 5350.799805 265.236511 1323.680054 277.056427 2126.47998 284.884369 1316.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296217 PEPMASS=245.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H20N2O4/c1-6(2)5-9(14)12-7(3)10(15)13-8(4)11(16)17/h6-8H,5H2,1-4H3,(H,12,14)(H,13,15)(H,16,17)/t7-,8-/m0/s1 INCHIAUX=NYAYNJWFUIVFRW-YUMQZZPRSA-N PUBMED=AP_193.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296217 SCANS=12494 57.068611 1121.180054 57.070801 11852.769531 63.61887 1125.560059 66.327568 1059.380005 72.045189 30155.320312 73.521217 1075.459961 85.065498 10695.120117 88.085136 1096.5 90.820709 1274.150024 100.075813 2306.330078 104.502487 1246.150024 108.849953 1126.319946 133.060852 4142.140137 161.092072 91415.15625 162.076096 3936.050049 238.218399 1459.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016296219 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)21-16(14-15-9-6-4-7-10-15)19(24)22-13-8-11-17(22)20(25)26/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=AWAAJCHRQJIVRD-IRXDYDNUSA-N PUBMED=AP_193.mzML:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296219 SCANS=12495 51.839081 1106.900024 62.090038 1236.75 68.638672 1423.26001 86.108147 1437.569946 90.854424 1403.26001 90.977249 16362.219727 91.055122 1910.140015 92.456161 1610.900024 93.070381 2971.600098 103.054604 4678.560059 111.13662 1709.109985 114.656883 1503.449951 119.073097 6033.319824 120.08107 52663.339844 121.065002 37777.148438 131.085556 3174.179932 138.091217 14808.330078 146.060135 10387.669922 148.112213 19520.75 164.071045 4274.890137 192.101837 71265.429688 220.93457 18528.130859 288.92038 3197.790039 352.676727 1709.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016296221 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-alanine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(12(18)14-9(4)13(19)20)15-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=DGUSSESBLHIVAM-ONGXEEELSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296221 SCANS=12496 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296223 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(14-9(17)4-7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GLQUPAZTJUAWHE-CFGJQEBVSA-N PUBMED=AP_193.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296223 SCANS=12497 55.001629 1130.51001 56.05022 6329.629883 67.055008 2413.530029 67.551102 1374.26001 74.95153 1292.050049 82.06572 5229.939941 84.044952 3709.320068 84.081429 118625.796875 85.144493 1357.670044 85.536331 1650.469971 85.780029 1242.410034 90.055527 4125.390137 98.060364 6239.509766 100.076111 22524.279297 102.055649 1317.650024 108.044212 1823.099976 110.06041 13059.490234 112.076508 1962.969971 112.112488 18048.779297 118.065086 1770.439941 127.077812 2876.290039 127.086792 36895.550781 128.07074 138444.703125 130.065094 5848.970215 132.081131 1813.430054 138.197586 1413.829956 146.059845 4547.0 149.067368 1341.180054 153.065872 27269.130859 155.118118 5100.27002 156.101929 375488.5 159.091446 6279.52002 161.059387 3663.100098 168.080261 1539.97998 173.092072 3282.800049 173.128693 3033.340088 186.091644 16457.490234 188.070847 9945.790039 199.107605 22047.619141 205.096466 3911.48999 227.101929 3325.719971 245.110748 10028.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016296225 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=BMFMUJQXIOVVAI-QBZZVYAZSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296225 SCANS=12498 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296227 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296227 SCANS=12499 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296229 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296229 SCANS=12500 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296231 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=GJYPPTBFTOYUBT-ONGXEEELSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296231 SCANS=12501 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296233 PEPMASS=231.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_193.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296233 SCANS=12502 51.946541 950.710022 52.715931 939.830017 56.100578 919.299988 61.197361 1234.569946 65.108833 1103.189941 70.065941 31514.25 71.086327 1324.27002 82.042313 1126.219971 86.097214 4876.839844 90.05574 1185.569946 90.409897 1372.51001 92.553268 1459.109985 95.0495 1251.48999 96.045357 1778.390015 98.096703 7462.319824 113.071342 16494.480469 114.055351 14879.740234 115.087067 8881.650391 117.219933 1142.400024 136.005173 1244.189941 139.050751 5404.419922 141.000839 3273.389893 141.06601 1600.829956 142.08638 65825.90625 158.027451 3656.419922 182.618439 1173.75 195.148453 2076.350098 213.16069 3667.159912 214.089554 1706.150024 214.12587 1304.319946 214.144669 5090.319824 216.180756 1189.439941 231.112778 1290.420044 231.170471 1433.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016296235 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_193.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296235 SCANS=12503 52.827881 1138.849976 53.624611 1135.680054 62.02446 2108.97998 63.435299 1099.790039 68.050323 3119.209961 69.034264 1534.47998 70.065964 197299.921875 79.000412 1204.23999 86.060837 7932.379883 87.07547 1322.76001 90.055794 10909.730469 94.065979 1607.27002 96.045013 9548.910156 98.090927 2740.800049 98.097008 34681.421875 110.913406 1490.530029 113.071327 160091.9375 114.055344 110671.492188 115.08699 4771.220215 117.283852 1208.290039 139.050293 37396.710938 141.065735 19236.529297 141.102432 9313.679688 142.086349 570138.6875 146.929123 1740.660034 149.942154 1814.76001 157.060501 1908.910034 159.076538 7273.899902 184.097046 2577.939941 185.055603 3272.280029 185.091873 30039.810547 185.11702 1891.189941 187.107437 17795.490234 202.082077 5987.180176 213.087006 11820.870117 231.097412 63535.621094 248.142807 2417.379883 248.212708 1567.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016296237 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296237 SCANS=12504 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296239 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=DZINWGLRPXDWIR-MQWKRIRWSA-N PUBMED=AP_193.mzML:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296239 SCANS=12505 51.142239 1066.23999 51.866039 1226.48999 55.054901 1742.209961 56.35487 1071.0 63.316601 1246.880005 69.548843 1154.829956 72.081558 4298.859863 73.98185 1096.930054 78.414062 1136.369995 84.734222 1280.560059 88.686279 1345.660034 92.312523 1357.349976 98.060623 4795.359863 99.409813 1440.920044 100.112228 2317.5 111.393517 1365.349976 116.07103 17328.509766 130.065475 5098.160156 132.044586 1562.119995 144.10202 57110.769531 157.075943 4560.290039 158.060013 3809.600098 160.133286 2796.879883 165.542465 1327.290039 169.28125 1326.199951 175.086792 3392.590088 201.066528 2365.310059 203.082016 3679.179932 275.105438 3015.669922 293.089752 1668.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016296241 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296241 SCANS=12506 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296243 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296243 SCANS=12507 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296245 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)21-15(18(25)22-16(11(3)23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,24)(H,22,25)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=JNDYMPBHINSSJK-RLCCDNCMSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296245 SCANS=12508 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296247 PEPMASS=245.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O4/c1-4-7(2)5-9(14)13-8(3)11(17)12-6-10(15)16/h7-8H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t7?,8-/m0/s1 INCHIAUX=ZPWQXOLIQJSLBX-MQWKRIRWSA-N PUBMED=AP_193.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296247 SCANS=12509 57.068611 1121.180054 57.070801 11852.769531 63.61887 1125.560059 66.327568 1059.380005 72.045189 30155.320312 73.521217 1075.459961 85.065498 10695.120117 88.085136 1096.5 90.820709 1274.150024 100.075813 2306.330078 104.502487 1246.150024 108.849953 1126.319946 133.060852 4142.140137 161.092072 91415.15625 162.076096 3936.050049 238.218399 1459.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016296250 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296250 SCANS=12510 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296252 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10+/m1/s1 INCHIAUX=VHZUELOBSSGTQO-SCZZXKLOSA-N PUBMED=AP_193.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296252 SCANS=12511 55.001629 1130.51001 56.05022 6329.629883 67.055008 2413.530029 67.551102 1374.26001 74.95153 1292.050049 82.06572 5229.939941 84.044952 3709.320068 84.081429 118625.796875 85.144493 1357.670044 85.536331 1650.469971 85.780029 1242.410034 90.055527 4125.390137 98.060364 6239.509766 100.076111 22524.279297 102.055649 1317.650024 108.044212 1823.099976 110.06041 13059.490234 112.076508 1962.969971 112.112488 18048.779297 118.065086 1770.439941 127.077812 2876.290039 127.086792 36895.550781 128.07074 138444.703125 130.065094 5848.970215 132.081131 1813.430054 138.197586 1413.829956 146.059845 4547.0 149.067368 1341.180054 153.065872 27269.130859 155.118118 5100.27002 156.101929 375488.5 159.091446 6279.52002 161.059387 3663.100098 168.080261 1539.97998 173.092072 3282.800049 173.128693 3033.340088 186.091644 16457.490234 188.070847 9945.790039 199.107605 22047.619141 205.096466 3911.48999 227.101929 3325.719971 245.110748 10028.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016296254 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O6/c1-6(2)3-9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h6-8,14-15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=WPHNKXQFDQDGKG-YUMQZZPRSA-N PUBMED=AP_193.mzML:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296254 SCANS=12512 70.065933 32457.5 98.09684 10265.620117 111.148857 1252.569946 113.071274 12005.480469 114.055389 15961.370117 115.086723 1891.5 115.251694 1373.420044 116.07061 3659.929932 120.285713 1259.670044 139.0504 2998.48999 141.065811 2012.02002 142.086334 127693.71875 144.102585 2175.52002 152.483658 1341.859985 159.076706 2990.219971 161.128906 3696.649902 169.097961 1491.680054 185.091644 2791.0 187.107483 6787.859863 231.097626 5350.799805 265.236511 1323.680054 277.056427 2126.47998 284.884369 1316.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296256 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(19)16-9-12(18)17-11(14(20)21)7-4-5-8-15/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=YQNDFZWIVCPYIG-DTIOYNMSSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296256 SCANS=12513 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296258 PEPMASS=576.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-tyrosine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-29(19-17-18-25-34)32(39)36-30(33(40)41)26-27-21-23-28(37)24-22-27/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=RYCWSFHKNOTLAU-KYJUHHDHSA-N PUBMED=AP_193.mzML:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296258 SCANS=12514 60.370811 1684.180054 65.863274 1708.47998 86.09687 3198.72998 87.195953 2042.0 90.976883 2146.939941 93.591583 1853.890015 97.947311 1940.119995 103.123161 2349.719971 129.102341 25164.019531 132.6017 1897.459961 133.101608 2369.070068 133.264404 1961.400024 137.717758 2087.889893 174.160217 6924.759766 190.471176 2159.550049 302.378326 2229.27002 383.067902 2461.590088 396.324585 5041.77002 414.33667 76700.34375 459.394623 18865.949219 460.343018 17591.060547 505.399506 70676.1875 542.506836 2105.530029 576.437012 51349.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016296260 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-tyrosine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-29(19-17-18-25-34)32(39)36-30(33(40)41)26-27-21-23-28(37)24-22-27/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=RYCWSFHKNOTLAU-KYJUHHDHSA-N PUBMED=AP_193.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296260 SCANS=12515 55.560989 1472.819946 56.573078 1579.98999 69.496017 1688.780029 72.577858 1952.609985 72.830338 1637.540039 86.096863 4063.409912 112.075958 2614.709961 124.483749 2148.820068 129.102417 24961.75 138.226364 1893.280029 174.160706 5249.959961 396.325195 3771.669922 414.279907 3429.939941 414.336334 72517.90625 459.394379 17465.539062 460.342255 26064.449219 505.399445 73819.757812 576.436646 52533.78125 589.780396 2228.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016296262 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=VHNPSFJPERVJMR-RGUNJIMZSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296262 SCANS=12516 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296264 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)17-10(4-9-5-15-7-16-9)13(21)18-11(6-19)14(22)23/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b8-3+/t10-,11-/m0/s1 INCHIAUX=FRWXTUXRWBVMBH-CWPUROJRSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296264 SCANS=12517 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296266 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(15-11(17)8(3)16)12(18)14-9(13(19)20)5-6-21-4/h7,9-10H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=VMWXDPZMLBASRG-UWVGGRQHSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296266 SCANS=12518 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296268 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)17-11(7-5-6-9-15)14(21)16-10-13(19)20/h11H,2-10,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t11-/m0/s1 INCHIAUX=SWIMRAZNMLGDTL-NSHDSACASA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296268 SCANS=12519 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296270 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(14-9(16)4-5-20-3)11(17)13-8(6-15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=HGPHWOQLCMRUNL-WPRPVWTQSA-N PUBMED=AP_193.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296270 SCANS=12520 55.001629 1130.51001 56.05022 6329.629883 67.055008 2413.530029 67.551102 1374.26001 74.95153 1292.050049 82.06572 5229.939941 84.044952 3709.320068 84.081429 118625.796875 85.144493 1357.670044 85.536331 1650.469971 85.780029 1242.410034 90.055527 4125.390137 98.060364 6239.509766 100.076111 22524.279297 102.055649 1317.650024 108.044212 1823.099976 110.06041 13059.490234 112.076508 1962.969971 112.112488 18048.779297 118.065086 1770.439941 127.077812 2876.290039 127.086792 36895.550781 128.07074 138444.703125 130.065094 5848.970215 132.081131 1813.430054 138.197586 1413.829956 146.059845 4547.0 149.067368 1341.180054 153.065872 27269.130859 155.118118 5100.27002 156.101929 375488.5 159.091446 6279.52002 161.059387 3663.100098 168.080261 1539.97998 173.092072 3282.800049 173.128693 3033.340088 186.091644 16457.490234 188.070847 9945.790039 199.107605 22047.619141 205.096466 3911.48999 227.101929 3325.719971 245.110748 10028.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016296272 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=XVHVCKXUWMOGEA-ZJUUUORDSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296272 SCANS=12521 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296274 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=KFIXYSMBSHOQDK-KBPBESRZSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296274 SCANS=12522 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296276 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296276 SCANS=12523 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296278 PEPMASS=541.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-threonine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C29H52N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)30-24(21-22-26(34)35)28(36)31-27(23(2)32)29(37)38/h10-11,23-24,27,32H,3-9,12-22H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)(H,37,38)/p-1/b11-10-/t23-,24+,27+/m1/s1 INCHIAUX=RWMRPMKYWRTJTI-FEUXVIRSSA-M PUBMED=AP_193.mzML:scan:3412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296278 SCANS=12524 51.894772 1589.48999 52.465141 1740.439941 75.92646 1839.160034 80.036636 2029.560059 102.492867 2052.0 122.321487 2264.679932 219.560532 2058.97998 220.402176 1968.650024 248.88768 1962.160034 257.266571 2587.919922 285.298035 2191.780029 311.291565 2409.879883 339.114838 2141.73999 414.404694 2008.140015 425.302765 103857.617188 439.318787 9913.009766 466.328278 2400.580078 469.924957 1971.219971 541.386414 104934.648438 541.536438 9940.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016296280 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)21-12(2)18(25)22-16(19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=JBYSVXOEUCPRSR-LRDDRELGSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296280 SCANS=12525 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296282 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-7(5-21)10(17)13-6(11(18)19)4-9(15)16/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=YLPFXGKMUMCQJJ-BQBZGAKWSA-N PUBMED=AP_193.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296282 SCANS=12526 69.494263 1367.099976 79.767143 1236.719971 84.045059 16742.939453 85.952797 1319.069946 100.039429 1391.630005 122.027237 4005.73999 128.061722 2922.26001 128.070801 39751.179688 132.011429 1360.530029 142.032364 2387.100098 156.06546 17387.380859 174.076035 37725.921875 177.820847 1404.150024 181.073227 1855.780029 202.071701 2442.659912 202.214523 1448.400024 213.033371 7325.649902 215.048431 2143.909912 233.059326 3067.610107 241.028214 1583.560059 253.533966 1754.26001 282.121613 21083.419922 287.068298 1724.609985 305.079559 2262.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016296284 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)8(5)16)12(18)15-10(7(3)4)13(19)20/h6-7,9-10H,1-5H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FYWSCGLUZXLSIL-UWVGGRQHSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296284 SCANS=12527 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296286 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296286 SCANS=12528 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296288 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-6-4-3-5-10(15)13(20)17-11(8-18)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=UNLGTBZUWJGXCI-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296288 SCANS=12529 56.014111 3503.070068 56.253342 2276.48999 58.06316 4622.680176 58.066059 87165.296875 64.410492 1603.599976 65.170753 1761.050049 69.0914 1672.630005 70.413269 1666.650024 71.061211 2829.790039 71.878769 1595.02002 72.045197 260005.890625 72.081429 2273.280029 74.024406 25645.890625 84.044991 15480.5 84.081451 115799.40625 85.076782 4867.859863 86.060623 3316.030029 86.097092 194534.921875 90.055527 25459.359375 100.076309 22415.660156 102.05542 198294.125 103.075974 2061.889893 111.092003 4061.040039 116.071022 4335.319824 118.086594 19280.220703 127.086693 3674.810059 129.102386 338064.125 130.086426 141468.859375 145.060303 5377.75 146.044754 24618.119141 146.117294 3787.830078 155.081528 3103.719971 157.084412 2548.379883 157.09726 49901.800781 157.133408 27954.710938 158.117859 7988.040039 162.076309 12346.780273 173.092117 147441.53125 174.07605 47881.359375 175.143951 24707.609375 199.071915 4796.029785 199.14537 2779.97998 201.123398 622403.75 202.1073 22492.550781 203.17543 3117.810059 228.170578 22115.009766 229.155472 2626.840088 245.113693 3828.120117 246.180786 22684.140625 247.165909 3276.060059 272.159637 3235.310059 273.14444 226977.59375 318.202209 1091599.75 END IONS BEGIN IONS TITLE=CCMSLIB00016296290 PEPMASS=576.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)36-30(26-27-21-23-28(37)24-22-27)32(39)35-25-18-17-19-29(34)33(40)41/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=FSICNRDCSSXINB-KYJUHHDHSA-N PUBMED=AP_193.mzML:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296290 SCANS=12530 60.370811 1684.180054 65.863274 1708.47998 86.09687 3198.72998 87.195953 2042.0 90.976883 2146.939941 93.591583 1853.890015 97.947311 1940.119995 103.123161 2349.719971 129.102341 25164.019531 132.6017 1897.459961 133.101608 2369.070068 133.264404 1961.400024 137.717758 2087.889893 174.160217 6924.759766 190.471176 2159.550049 302.378326 2229.27002 383.067902 2461.590088 396.324585 5041.77002 414.33667 76700.34375 459.394623 18865.949219 460.343018 17591.060547 505.399506 70676.1875 542.506836 2105.530029 576.437012 51349.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016296292 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)36-30(26-27-21-23-28(37)24-22-27)32(39)35-25-18-17-19-29(34)33(40)41/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=FSICNRDCSSXINB-KYJUHHDHSA-N PUBMED=AP_193.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296292 SCANS=12531 55.560989 1472.819946 56.573078 1579.98999 69.496017 1688.780029 72.577858 1952.609985 72.830338 1637.540039 86.096863 4063.409912 112.075958 2614.709961 124.483749 2148.820068 129.102417 24961.75 138.226364 1893.280029 174.160706 5249.959961 396.325195 3771.669922 414.279907 3429.939941 414.336334 72517.90625 459.394379 17465.539062 460.342255 26064.449219 505.399445 73819.757812 576.436646 52533.78125 589.780396 2228.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016296294 PEPMASS=576.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-30(26-27-19-12-11-13-20-27)32(39)36-29(33(40)41)23-17-18-25-34/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=UKPVCQPYWUTDKK-WYMOGZRNSA-N PUBMED=AP_193.mzML:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296294 SCANS=12532 60.370811 1684.180054 65.863274 1708.47998 86.09687 3198.72998 87.195953 2042.0 90.976883 2146.939941 93.591583 1853.890015 97.947311 1940.119995 103.123161 2349.719971 129.102341 25164.019531 132.6017 1897.459961 133.101608 2369.070068 133.264404 1961.400024 137.717758 2087.889893 174.160217 6924.759766 190.471176 2159.550049 302.378326 2229.27002 383.067902 2461.590088 396.324585 5041.77002 414.33667 76700.34375 459.394623 18865.949219 460.343018 17591.060547 505.399506 70676.1875 542.506836 2105.530029 576.437012 51349.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016296296 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-30(26-27-19-12-11-13-20-27)32(39)36-29(33(40)41)23-17-18-25-34/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=UKPVCQPYWUTDKK-WYMOGZRNSA-N PUBMED=AP_193.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296296 SCANS=12533 55.560989 1472.819946 56.573078 1579.98999 69.496017 1688.780029 72.577858 1952.609985 72.830338 1637.540039 86.096863 4063.409912 112.075958 2614.709961 124.483749 2148.820068 129.102417 24961.75 138.226364 1893.280029 174.160706 5249.959961 396.325195 3771.669922 414.279907 3429.939941 414.336334 72517.90625 459.394379 17465.539062 460.342255 26064.449219 505.399445 73819.757812 576.436646 52533.78125 589.780396 2228.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016296298 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)15-10(8(3)16)12(18)14-9(13(19)20)5-6-21-4/h8-10,16H,1,5-6H2,2-4H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=JHLZNHNOTIGBTP-UTLUCORTSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296298 SCANS=12534 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296300 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16+/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QRYIVNKSSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296300 SCANS=12535 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296302 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m0/s1 INCHIAUX=PDTRCVRZWFCAPN-QMMMGPOBSA-N PUBMED=AP_193.mzML:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296302 SCANS=12536 51.142239 1066.23999 51.866039 1226.48999 55.054901 1742.209961 56.35487 1071.0 63.316601 1246.880005 69.548843 1154.829956 72.081558 4298.859863 73.98185 1096.930054 78.414062 1136.369995 84.734222 1280.560059 88.686279 1345.660034 92.312523 1357.349976 98.060623 4795.359863 99.409813 1440.920044 100.112228 2317.5 111.393517 1365.349976 116.07103 17328.509766 130.065475 5098.160156 132.044586 1562.119995 144.10202 57110.769531 157.075943 4560.290039 158.060013 3809.600098 160.133286 2796.879883 165.542465 1327.290039 169.28125 1326.199951 175.086792 3392.590088 201.066528 2365.310059 203.082016 3679.179932 275.105438 3015.669922 293.089752 1668.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016296304 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(17(23)24)19-16(22)13(18-15(21)11(3)20)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=WBBHZPOGGYMEMG-KBPBESRZSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296304 SCANS=12537 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296306 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296306 SCANS=12538 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296308 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-histidine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H20N4O5/c1-7(2)12(20)17-10(4-9-5-15-6-16-9)13(21)18-11(8(3)19)14(22)23/h5-6,8,10-11,19H,1,4H2,2-3H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t8-,10+,11+/m1/s1 INCHIAUX=SZNGSQNGNGAHRD-MIMYLULJSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296308 SCANS=12539 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296310 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=PQRCENBUEQHKLU-WOKDRWNGSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296310 SCANS=12540 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296313 PEPMASS=277.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-threonine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O6/c1-6(11(17)18)12-10(16)9(7(2)14)13-8(15)4-5-19-3/h6-7,9,14H,4-5H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/t6-,7+,9-/m0/s1 INCHIAUX=OQLIFZJKAUXKIQ-OOZYFLPDSA-N PUBMED=AP_193.mzML:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296313 SCANS=12541 70.065933 32457.5 98.09684 10265.620117 111.148857 1252.569946 113.071274 12005.480469 114.055389 15961.370117 115.086723 1891.5 115.251694 1373.420044 116.07061 3659.929932 120.285713 1259.670044 139.0504 2998.48999 141.065811 2012.02002 142.086334 127693.71875 144.102585 2175.52002 152.483658 1341.859985 159.076706 2990.219971 161.128906 3696.649902 169.097961 1491.680054 185.091644 2791.0 187.107483 6787.859863 231.097626 5350.799805 265.236511 1323.680054 277.056427 2126.47998 284.884369 1316.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296315 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-WOKDRWNGSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296315 SCANS=12542 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296317 PEPMASS=576.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-29(23-17-18-25-34)32(39)36-30(33(40)41)26-27-19-12-11-13-20-27/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=KGHJBCVUCPEDQG-WYMOGZRNSA-N PUBMED=AP_193.mzML:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296317 SCANS=12543 60.370811 1684.180054 65.863274 1708.47998 86.09687 3198.72998 87.195953 2042.0 90.976883 2146.939941 93.591583 1853.890015 97.947311 1940.119995 103.123161 2349.719971 129.102341 25164.019531 132.6017 1897.459961 133.101608 2369.070068 133.264404 1961.400024 137.717758 2087.889893 174.160217 6924.759766 190.471176 2159.550049 302.378326 2229.27002 383.067902 2461.590088 396.324585 5041.77002 414.33667 76700.34375 459.394623 18865.949219 460.343018 17591.060547 505.399506 70676.1875 542.506836 2105.530029 576.437012 51349.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016296319 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-29(23-17-18-25-34)32(39)36-30(33(40)41)26-27-19-12-11-13-20-27/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=KGHJBCVUCPEDQG-WYMOGZRNSA-N PUBMED=AP_193.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296319 SCANS=12544 55.560989 1472.819946 56.573078 1579.98999 69.496017 1688.780029 72.577858 1952.609985 72.830338 1637.540039 86.096863 4063.409912 112.075958 2614.709961 124.483749 2148.820068 129.102417 24961.75 138.226364 1893.280029 174.160706 5249.959961 396.325195 3771.669922 414.279907 3429.939941 414.336334 72517.90625 459.394379 17465.539062 460.342255 26064.449219 505.399445 73819.757812 576.436646 52533.78125 589.780396 2228.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016296321 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(19-15(21)11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=ILPBJUZFNDNZQK-KBPBESRZSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296321 SCANS=12545 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296322 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296322 SCANS=12546 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296324 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296324 SCANS=12547 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296326 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296326 SCANS=12548 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296328 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-threonine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)7(3)4)12(18)15-10(8(5)16)13(19)20/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=UZSZFWGQUZAQQU-UTLUCORTSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296328 SCANS=12549 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296330 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-WEDXCCLWSA-N PUBMED=AP_193.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296330 SCANS=12550 55.001629 1130.51001 56.05022 6329.629883 67.055008 2413.530029 67.551102 1374.26001 74.95153 1292.050049 82.06572 5229.939941 84.044952 3709.320068 84.081429 118625.796875 85.144493 1357.670044 85.536331 1650.469971 85.780029 1242.410034 90.055527 4125.390137 98.060364 6239.509766 100.076111 22524.279297 102.055649 1317.650024 108.044212 1823.099976 110.06041 13059.490234 112.076508 1962.969971 112.112488 18048.779297 118.065086 1770.439941 127.077812 2876.290039 127.086792 36895.550781 128.07074 138444.703125 130.065094 5848.970215 132.081131 1813.430054 138.197586 1413.829956 146.059845 4547.0 149.067368 1341.180054 153.065872 27269.130859 155.118118 5100.27002 156.101929 375488.5 159.091446 6279.52002 161.059387 3663.100098 168.080261 1539.97998 173.092072 3282.800049 173.128693 3033.340088 186.091644 16457.490234 188.070847 9945.790039 199.107605 22047.619141 205.096466 3911.48999 227.101929 3325.719971 245.110748 10028.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016296332 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=DGMDSOCJUXXXDX-IYZHVSIOSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296332 SCANS=12551 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296334 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)15-5-3-4-10(15)12(18)14-9(7-16)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FGILRVCDJBOHSA-UWVGGRQHSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296334 SCANS=12552 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296336 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10+/m1/s1 INCHIAUX=GVBSDQLAATXTIO-VWHDNNRLSA-N PUBMED=AP_193.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296336 SCANS=12553 55.001629 1130.51001 56.05022 6329.629883 67.055008 2413.530029 67.551102 1374.26001 74.95153 1292.050049 82.06572 5229.939941 84.044952 3709.320068 84.081429 118625.796875 85.144493 1357.670044 85.536331 1650.469971 85.780029 1242.410034 90.055527 4125.390137 98.060364 6239.509766 100.076111 22524.279297 102.055649 1317.650024 108.044212 1823.099976 110.06041 13059.490234 112.076508 1962.969971 112.112488 18048.779297 118.065086 1770.439941 127.077812 2876.290039 127.086792 36895.550781 128.07074 138444.703125 130.065094 5848.970215 132.081131 1813.430054 138.197586 1413.829956 146.059845 4547.0 149.067368 1341.180054 153.065872 27269.130859 155.118118 5100.27002 156.101929 375488.5 159.091446 6279.52002 161.059387 3663.100098 168.080261 1539.97998 173.092072 3282.800049 173.128693 3033.340088 186.091644 16457.490234 188.070847 9945.790039 199.107605 22047.619141 205.096466 3911.48999 227.101929 3325.719971 245.110748 10028.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016296338 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296338 SCANS=12554 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296340 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=IZITZBFXGZREOG-AAMHRNTLSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296340 SCANS=12555 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296342 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)12-7-10(15)13-8(11(16)17)4-6-19-2/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=RPVNRUZPRAJKOL-QMMMGPOBSA-N PUBMED=AP_193.mzML:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296342 SCANS=12556 51.142239 1066.23999 51.866039 1226.48999 55.054901 1742.209961 56.35487 1071.0 63.316601 1246.880005 69.548843 1154.829956 72.081558 4298.859863 73.98185 1096.930054 78.414062 1136.369995 84.734222 1280.560059 88.686279 1345.660034 92.312523 1357.349976 98.060623 4795.359863 99.409813 1440.920044 100.112228 2317.5 111.393517 1365.349976 116.07103 17328.509766 130.065475 5098.160156 132.044586 1562.119995 144.10202 57110.769531 157.075943 4560.290039 158.060013 3809.600098 160.133286 2796.879883 165.542465 1327.290039 169.28125 1326.199951 175.086792 3392.590088 201.066528 2365.310059 203.082016 3679.179932 275.105438 3015.669922 293.089752 1668.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016296344 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-N PUBMED=AP_193.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296344 SCANS=12557 69.494263 1367.099976 79.767143 1236.719971 84.045059 16742.939453 85.952797 1319.069946 100.039429 1391.630005 122.027237 4005.73999 128.061722 2922.26001 128.070801 39751.179688 132.011429 1360.530029 142.032364 2387.100098 156.06546 17387.380859 174.076035 37725.921875 177.820847 1404.150024 181.073227 1855.780029 202.071701 2442.659912 202.214523 1448.400024 213.033371 7325.649902 215.048431 2143.909912 233.059326 3067.610107 241.028214 1583.560059 253.533966 1754.26001 282.121613 21083.419922 287.068298 1724.609985 305.079559 2262.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016296346 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-N PUBMED=AP_193.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296346 SCANS=12558 69.494263 1367.099976 79.767143 1236.719971 84.045059 16742.939453 85.952797 1319.069946 100.039429 1391.630005 122.027237 4005.73999 128.061722 2922.26001 128.070801 39751.179688 132.011429 1360.530029 142.032364 2387.100098 156.06546 17387.380859 174.076035 37725.921875 177.820847 1404.150024 181.073227 1855.780029 202.071701 2442.659912 202.214523 1448.400024 213.033371 7325.649902 215.048431 2143.909912 233.059326 3067.610107 241.028214 1583.560059 253.533966 1754.26001 282.121613 21083.419922 287.068298 1724.609985 305.079559 2262.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016296348 PEPMASS=257.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-threonine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H16N2O5/c1-4-5-8(15)13-9(7(3)14)10(16)12-6(2)11(17)18/h6-7,9,14H,1-3H3,(H,12,16)(H,13,15)(H,17,18)/t6-,7+,9-/m0/s1 INCHIAUX=YHRMZUJRMXBHIU-OOZYFLPDSA-N PUBMED=AP_193.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296348 SCANS=12559 55.943821 1029.02002 68.050262 2618.060059 70.065681 3649.870117 71.143471 1235.369995 84.045052 1952.430054 85.040352 2353.98999 88.664284 1079.579956 88.669823 1170.22998 94.284241 1446.22998 96.0812 3978.909912 97.065178 1293.48999 100.039757 4986.620117 107.048126 1105.219971 108.659721 1306.969971 111.055687 2879.610107 113.071213 17224.900391 128.070908 11261.679688 139.050293 2092.290039 139.086548 5878.450195 141.102371 5464.310059 154.154602 1403.349976 157.09729 10787.910156 185.09198 21041.279297 185.127701 7447.569824 206.742538 1362.099976 211.143448 1478.27002 214.541245 1227.449951 257.112396 5180.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016296351 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296351 SCANS=12560 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296352 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296352 SCANS=12561 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296354 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)17-9-13(19)16-7-5-4-6-11(15)14(20)21/h10-11H,3-9,15H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-/m0/s1 INCHIAUX=SRXUMIQOENPWJH-DTIOYNMSSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296354 SCANS=12562 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296356 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296356 SCANS=12563 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296358 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)17-11(7-4-5-8-15)14(21)16-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=BNVYKNCKIHOAOW-DTIOYNMSSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296358 SCANS=12564 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296360 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-7(4-21)10(18)13-6(11(19)20)3-9(16)17/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=VNUASZHJXYIINN-BYRXKDITSA-N PUBMED=AP_193.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296360 SCANS=12565 69.494263 1367.099976 79.767143 1236.719971 84.045059 16742.939453 85.952797 1319.069946 100.039429 1391.630005 122.027237 4005.73999 128.061722 2922.26001 128.070801 39751.179688 132.011429 1360.530029 142.032364 2387.100098 156.06546 17387.380859 174.076035 37725.921875 177.820847 1404.150024 181.073227 1855.780029 202.071701 2442.659912 202.214523 1448.400024 213.033371 7325.649902 215.048431 2143.909912 233.059326 3067.610107 241.028214 1583.560059 253.533966 1754.26001 282.121613 21083.419922 287.068298 1724.609985 305.079559 2262.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016296362 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-MRTMQBJTSA-N PUBMED=AP_193.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296362 SCANS=12566 55.001629 1130.51001 56.05022 6329.629883 67.055008 2413.530029 67.551102 1374.26001 74.95153 1292.050049 82.06572 5229.939941 84.044952 3709.320068 84.081429 118625.796875 85.144493 1357.670044 85.536331 1650.469971 85.780029 1242.410034 90.055527 4125.390137 98.060364 6239.509766 100.076111 22524.279297 102.055649 1317.650024 108.044212 1823.099976 110.06041 13059.490234 112.076508 1962.969971 112.112488 18048.779297 118.065086 1770.439941 127.077812 2876.290039 127.086792 36895.550781 128.07074 138444.703125 130.065094 5848.970215 132.081131 1813.430054 138.197586 1413.829956 146.059845 4547.0 149.067368 1341.180054 153.065872 27269.130859 155.118118 5100.27002 156.101929 375488.5 159.091446 6279.52002 161.059387 3663.100098 168.080261 1539.97998 173.092072 3282.800049 173.128693 3033.340088 186.091644 16457.490234 188.070847 9945.790039 199.107605 22047.619141 205.096466 3911.48999 227.101929 3325.719971 245.110748 10028.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016296364 PEPMASS=347.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-histidine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H22N4O4/c1-2-3-4-7-15(22)21-8-5-6-14(21)16(23)20-13(17(24)25)9-12-10-18-11-19-12/h1,10-11,13-14H,3-9H2,(H,18,19)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=RPPGPTGBSSUGQJ-KBPBESRZSA-N PUBMED=AP_193.mzML:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296364 SCANS=12567 58.066071 11991.910156 61.674412 1332.650024 70.065712 3427.98999 72.08149 7593.240234 74.024277 6420.390137 80.4403 1522.670044 80.948547 1824.189941 83.060982 2501.169922 84.081429 68565.859375 86.09668 2207.51001 91.054916 13116.160156 92.656761 1769.869995 95.054703 2903.840088 95.060898 59172.269531 101.071198 2511.409912 102.049049 2756.290039 102.055382 44415.53125 110.096619 2652.090088 112.087334 152425.828125 112.11245 189573.1875 113.071289 33528.390625 114.055267 3767.76001 116.070923 14052.040039 119.049377 17143.220703 121.064827 4585.410156 122.071518 23949.779297 128.070908 2265.320068 129.138748 77571.289062 130.086441 50812.921875 135.068192 10663.990234 136.075745 47828.25 138.066391 2604.179932 144.080872 47665.558594 144.100998 1635.420044 149.537842 1745.01001 155.117752 38671.921875 156.102036 5901.330078 159.112869 4507.089844 161.107315 4761.259766 162.055176 14236.509766 164.106949 13992.320312 180.066101 2675.72998 187.107727 6174.700195 194.080109 5462.100098 198.050751 1978.969971 198.123642 7671.109863 199.108093 15114.849609 201.159958 12763.469727 208.096649 50787.800781 210.1241 3356.419922 227.138824 13444.339844 238.154831 6734.620117 244.166443 5545.930176 255.182175 3418.669922 256.165344 7992.109863 268.590637 1630.849976 273.18045 22366.710938 284.196594 35178.339844 290.207245 7325.910156 301.129608 24205.300781 301.192566 2408.300049 301.222961 12920.799805 329.161224 6330.660156 330.178497 2356.860107 330.238556 61283.980469 347.172455 104566.296875 347.265015 486765.125 END IONS BEGIN IONS TITLE=CCMSLIB00016296366 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(22-17(24)11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WSSFRLVRUGXEBM-HOTGVXAUSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296366 SCANS=12568 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296369 PEPMASS=541.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-threonine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C29H52N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)30-24(28(35)36)21-22-26(34)31-27(23(2)32)29(37)38/h10-11,23-24,27,32H,3-9,12-22H2,1-2H3,(H,30,33)(H,31,34)(H,35,36)(H,37,38)/p-1/b11-10-/t23-,24+,27+/m1/s1 INCHIAUX=BUJKWZUMUDNGJN-FEUXVIRSSA-M PUBMED=AP_193.mzML:scan:3412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296369 SCANS=12569 51.894772 1589.48999 52.465141 1740.439941 75.92646 1839.160034 80.036636 2029.560059 102.492867 2052.0 122.321487 2264.679932 219.560532 2058.97998 220.402176 1968.650024 248.88768 1962.160034 257.266571 2587.919922 285.298035 2191.780029 311.291565 2409.879883 339.114838 2141.73999 414.404694 2008.140015 425.302765 103857.617188 439.318787 9913.009766 466.328278 2400.580078 469.924957 1971.219971 541.386414 104934.648438 541.536438 9940.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016296371 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-VHSXEESVSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296371 SCANS=12570 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296372 PEPMASS=576.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-tyrosine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-25-18-17-19-29(34)32(39)36-30(33(40)41)26-27-21-23-28(37)24-22-27/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=CEYMHFZWEOSCLV-KYJUHHDHSA-N PUBMED=AP_193.mzML:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296372 SCANS=12571 60.370811 1684.180054 65.863274 1708.47998 86.09687 3198.72998 87.195953 2042.0 90.976883 2146.939941 93.591583 1853.890015 97.947311 1940.119995 103.123161 2349.719971 129.102341 25164.019531 132.6017 1897.459961 133.101608 2369.070068 133.264404 1961.400024 137.717758 2087.889893 174.160217 6924.759766 190.471176 2159.550049 302.378326 2229.27002 383.067902 2461.590088 396.324585 5041.77002 414.33667 76700.34375 459.394623 18865.949219 460.343018 17591.060547 505.399506 70676.1875 542.506836 2105.530029 576.437012 51349.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016296374 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-tyrosine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-25-18-17-19-29(34)32(39)36-30(33(40)41)26-27-21-23-28(37)24-22-27/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=CEYMHFZWEOSCLV-KYJUHHDHSA-N PUBMED=AP_193.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296374 SCANS=12572 55.560989 1472.819946 56.573078 1579.98999 69.496017 1688.780029 72.577858 1952.609985 72.830338 1637.540039 86.096863 4063.409912 112.075958 2614.709961 124.483749 2148.820068 129.102417 24961.75 138.226364 1893.280029 174.160706 5249.959961 396.325195 3771.669922 414.279907 3429.939941 414.336334 72517.90625 459.394379 17465.539062 460.342255 26064.449219 505.399445 73819.757812 576.436646 52533.78125 589.780396 2228.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016296376 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-M PUBMED=AP_193.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296376 SCANS=12573 69.494263 1367.099976 79.767143 1236.719971 84.045059 16742.939453 85.952797 1319.069946 100.039429 1391.630005 122.027237 4005.73999 128.061722 2922.26001 128.070801 39751.179688 132.011429 1360.530029 142.032364 2387.100098 156.06546 17387.380859 174.076035 37725.921875 177.820847 1404.150024 181.073227 1855.780029 202.071701 2442.659912 202.214523 1448.400024 213.033371 7325.649902 215.048431 2143.909912 233.059326 3067.610107 241.028214 1583.560059 253.533966 1754.26001 282.121613 21083.419922 287.068298 1724.609985 305.079559 2262.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016296379 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296379 SCANS=12574 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296381 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-AAMHRNTLSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296381 SCANS=12575 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296383 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)22-13-8-11-17(22)19(24)21-16(20(25)26)14-15-9-6-4-7-10-15/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=DQORURXXOAAQJN-IRXDYDNUSA-N PUBMED=AP_193.mzML:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296383 SCANS=12576 51.839081 1106.900024 62.090038 1236.75 68.638672 1423.26001 86.108147 1437.569946 90.854424 1403.26001 90.977249 16362.219727 91.055122 1910.140015 92.456161 1610.900024 93.070381 2971.600098 103.054604 4678.560059 111.13662 1709.109985 114.656883 1503.449951 119.073097 6033.319824 120.08107 52663.339844 121.065002 37777.148438 131.085556 3174.179932 138.091217 14808.330078 146.060135 10387.669922 148.112213 19520.75 164.071045 4274.890137 192.101837 71265.429688 220.93457 18528.130859 288.92038 3197.790039 352.676727 1709.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016296385 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)17-11(8-18)13(20)16-6-4-3-5-10(15)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=YRHYTRAYXUHQNK-WDEREUQCSA-N PUBMED=AP_193.mzML:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296385 SCANS=12577 56.014111 3503.070068 56.253342 2276.48999 58.06316 4622.680176 58.066059 87165.296875 64.410492 1603.599976 65.170753 1761.050049 69.0914 1672.630005 70.413269 1666.650024 71.061211 2829.790039 71.878769 1595.02002 72.045197 260005.890625 72.081429 2273.280029 74.024406 25645.890625 84.044991 15480.5 84.081451 115799.40625 85.076782 4867.859863 86.060623 3316.030029 86.097092 194534.921875 90.055527 25459.359375 100.076309 22415.660156 102.05542 198294.125 103.075974 2061.889893 111.092003 4061.040039 116.071022 4335.319824 118.086594 19280.220703 127.086693 3674.810059 129.102386 338064.125 130.086426 141468.859375 145.060303 5377.75 146.044754 24618.119141 146.117294 3787.830078 155.081528 3103.719971 157.084412 2548.379883 157.09726 49901.800781 157.133408 27954.710938 158.117859 7988.040039 162.076309 12346.780273 173.092117 147441.53125 174.07605 47881.359375 175.143951 24707.609375 199.071915 4796.029785 199.14537 2779.97998 201.123398 622403.75 202.1073 22492.550781 203.17543 3117.810059 228.170578 22115.009766 229.155472 2626.840088 245.113693 3828.120117 246.180786 22684.140625 247.165909 3276.060059 272.159637 3235.310059 273.14444 226977.59375 318.202209 1091599.75 END IONS BEGIN IONS TITLE=CCMSLIB00016296387 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-10(5-9-6-15-8-16-9)13(21)18-11(7-19)14(22)23/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11-/m0/s1 INCHIAUX=FLYAPPAIBJCVMY-SEUFLZDSSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296387 SCANS=12578 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296389 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-proline (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=OVTVHEXOMGMSRN-ZJUUUORDSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296389 SCANS=12579 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296391 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296391 SCANS=12580 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296393 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-10(5-3-4-6-15)13(20)17-11(8-18)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=XRSYSILUYOBZBX-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296393 SCANS=12581 56.014111 3503.070068 56.253342 2276.48999 58.06316 4622.680176 58.066059 87165.296875 64.410492 1603.599976 65.170753 1761.050049 69.0914 1672.630005 70.413269 1666.650024 71.061211 2829.790039 71.878769 1595.02002 72.045197 260005.890625 72.081429 2273.280029 74.024406 25645.890625 84.044991 15480.5 84.081451 115799.40625 85.076782 4867.859863 86.060623 3316.030029 86.097092 194534.921875 90.055527 25459.359375 100.076309 22415.660156 102.05542 198294.125 103.075974 2061.889893 111.092003 4061.040039 116.071022 4335.319824 118.086594 19280.220703 127.086693 3674.810059 129.102386 338064.125 130.086426 141468.859375 145.060303 5377.75 146.044754 24618.119141 146.117294 3787.830078 155.081528 3103.719971 157.084412 2548.379883 157.09726 49901.800781 157.133408 27954.710938 158.117859 7988.040039 162.076309 12346.780273 173.092117 147441.53125 174.07605 47881.359375 175.143951 24707.609375 199.071915 4796.029785 199.14537 2779.97998 201.123398 622403.75 202.1073 22492.550781 203.17543 3117.810059 228.170578 22115.009766 229.155472 2626.840088 245.113693 3828.120117 246.180786 22684.140625 247.165909 3276.060059 272.159637 3235.310059 273.14444 226977.59375 318.202209 1091599.75 END IONS BEGIN IONS TITLE=CCMSLIB00016296395 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296395 SCANS=12582 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296397 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16+/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-ABUMPJRPSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296397 SCANS=12583 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296399 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-6-10(2)13(20)16-8-5-4-7-11(15)14(21)17-9-12(18)19/h10-11H,3-9,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=RSUGCSBJPXURJD-DTIOYNMSSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296399 SCANS=12584 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296401 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tryptophan_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(19(26)27)22-18(25)15(21-17(24)11(3)23)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=NGQZSGQLNNHELC-HOTGVXAUSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296401 SCANS=12585 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296403 PEPMASS=576.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-25-18-17-23-29(34)32(39)36-30(33(40)41)26-27-19-12-11-13-20-27/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=YQUWRXPFPWJZBR-WYMOGZRNSA-N PUBMED=AP_193.mzML:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296403 SCANS=12586 60.370811 1684.180054 65.863274 1708.47998 86.09687 3198.72998 87.195953 2042.0 90.976883 2146.939941 93.591583 1853.890015 97.947311 1940.119995 103.123161 2349.719971 129.102341 25164.019531 132.6017 1897.459961 133.101608 2369.070068 133.264404 1961.400024 137.717758 2087.889893 174.160217 6924.759766 190.471176 2159.550049 302.378326 2229.27002 383.067902 2461.590088 396.324585 5041.77002 414.33667 76700.34375 459.394623 18865.949219 460.343018 17591.060547 505.399506 70676.1875 542.506836 2105.530029 576.437012 51349.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016296405 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-25-18-17-23-29(34)32(39)36-30(33(40)41)26-27-19-12-11-13-20-27/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=YQUWRXPFPWJZBR-WYMOGZRNSA-N PUBMED=AP_193.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296405 SCANS=12587 55.560989 1472.819946 56.573078 1579.98999 69.496017 1688.780029 72.577858 1952.609985 72.830338 1637.540039 86.096863 4063.409912 112.075958 2614.709961 124.483749 2148.820068 129.102417 24961.75 138.226364 1893.280029 174.160706 5249.959961 396.325195 3771.669922 414.279907 3429.939941 414.336334 72517.90625 459.394379 17465.539062 460.342255 26064.449219 505.399445 73819.757812 576.436646 52533.78125 589.780396 2228.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016296407 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296407 SCANS=12588 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296409 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m1/s1 INCHIAUX=DZINWGLRPXDWIR-BRFYHDHCSA-N PUBMED=AP_193.mzML:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296409 SCANS=12589 51.142239 1066.23999 51.866039 1226.48999 55.054901 1742.209961 56.35487 1071.0 63.316601 1246.880005 69.548843 1154.829956 72.081558 4298.859863 73.98185 1096.930054 78.414062 1136.369995 84.734222 1280.560059 88.686279 1345.660034 92.312523 1357.349976 98.060623 4795.359863 99.409813 1440.920044 100.112228 2317.5 111.393517 1365.349976 116.07103 17328.509766 130.065475 5098.160156 132.044586 1562.119995 144.10202 57110.769531 157.075943 4560.290039 158.060013 3809.600098 160.133286 2796.879883 165.542465 1327.290039 169.28125 1326.199951 175.086792 3392.590088 201.066528 2365.310059 203.082016 3679.179932 275.105438 3015.669922 293.089752 1668.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016296411 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_193.mzML:scan:2050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296411 SCANS=12590 53.018429 1187.569946 61.28373 1238.77002 75.760422 1273.449951 89.03907 1353.719971 97.116158 1222.329956 101.704193 1658.22998 116.04982 3885.47998 116.40831 1463.060059 118.065063 2999.330078 127.401817 1386.72998 128.953705 2273.929932 132.737976 1304.01001 134.060379 3827.129883 137.555634 1333.359985 140.763885 1284.22998 144.044495 36028.871094 162.05484 3140.080078 181.000992 1432.130005 188.034103 133592.421875 211.47522 1523.339966 216.06543 45586.539062 247.291107 1570.51001 271.19577 1434.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016296413 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-AWAZDUCLSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296413 SCANS=12591 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296415 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296415 SCANS=12592 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296417 PEPMASS=245.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H20N2O4/c1-3-4-5-6-9(14)12-7-10(15)13-8(2)11(16)17/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=OJRBENJEYWVGCH-QMMMGPOBSA-N PUBMED=AP_193.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296417 SCANS=12593 57.068611 1121.180054 57.070801 11852.769531 63.61887 1125.560059 66.327568 1059.380005 72.045189 30155.320312 73.521217 1075.459961 85.065498 10695.120117 88.085136 1096.5 90.820709 1274.150024 100.075813 2306.330078 104.502487 1246.150024 108.849953 1126.319946 133.060852 4142.140137 161.092072 91415.15625 162.076096 3936.050049 238.218399 1459.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016296419 PEPMASS=487.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NC(=O)C[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)28-21(30)17-19(26)22(31)27-16-13-12-14-18(25)24(33)34/h18-20,29H,2-17,25-26H2,1H3,(H,27,31)(H,33,34)(H,28,30,32)/t18-,19-,20?/m0/s1 INCHIAUX=BPSGXSBPUPZMRK-NFBCFJMWSA-N PUBMED=AP_193.mzML:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296419 SCANS=12594 58.06596 5200.709961 65.486778 1614.589966 72.045197 56367.269531 74.024307 10779.089844 76.893867 1889.719971 80.702888 1656.650024 84.081398 18184.939453 86.092216 3585.850098 86.097054 48335.480469 90.055496 2610.459961 90.977341 2094.199951 94.065376 2790.629883 100.076012 2211.709961 102.055412 102940.796875 112.075813 2786.709961 116.315308 1793.390015 126.127434 2329.5 129.1026 14083.709961 130.086365 174140.84375 139.122925 3617.879883 157.133224 3003.0 158.117416 6637.910156 161.091888 13855.599609 173.091995 29480.910156 173.127853 5120.97998 175.144073 391978.09375 184.133057 2912.330078 201.086639 5325.439941 201.123871 9325.950195 229.154572 171496.328125 246.181381 4059.469971 257.149628 16349.240234 259.165771 5605.040039 286.212067 10144.94043 291.269348 1917.449951 296.19931 2643.889893 297.491028 1972.670044 299.507111 1984.790039 301.176331 3792.070068 314.207001 24776.169922 341.3414 2051.439941 386.228302 8430.580078 393.74707 1988.97998 395.461456 2058.600098 413.274902 15114.610352 431.284546 8295.139648 457.069977 1934.72998 487.348389 22058.179688 513.251099 2065.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296421 PEPMASS=307.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)17-10-15(20)18-13(16(21)22)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=FFQPKRAENOWZPH-ZDUSSCGKSA-N PUBMED=AP_193.mzML:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296421 SCANS=12595 63.168758 1328.640015 68.893013 1172.310059 70.065933 15413.19043 81.345917 1361.099976 93.070297 3261.75 98.097023 8640.80957 99.896637 1359.329956 114.055267 4571.060059 117.440323 1620.359985 117.549149 1394.650024 121.065063 43937.101562 142.086319 104207.21875 170.079895 1343.47998 209.864517 1660.77002 244.112518 4063.429932 261.123077 22474.140625 268.380249 1561.030029 290.117065 3631.610107 307.165222 2807.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296423 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tryptophan_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)22-16(18(25)21-12(2)19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=LQFMXUCCWCSNJQ-LRDDRELGSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296423 SCANS=12596 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296425 PEPMASS=257.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-alanine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H16N2O5/c1-4-5-8(15)12-6(2)10(16)13-9(7(3)14)11(17)18/h6-7,9,14H,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t6-,7+,9-/m0/s1 INCHIAUX=PYCRNLLGOIGQJX-OOZYFLPDSA-N PUBMED=AP_193.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296425 SCANS=12597 55.943821 1029.02002 68.050262 2618.060059 70.065681 3649.870117 71.143471 1235.369995 84.045052 1952.430054 85.040352 2353.98999 88.664284 1079.579956 88.669823 1170.22998 94.284241 1446.22998 96.0812 3978.909912 97.065178 1293.48999 100.039757 4986.620117 107.048126 1105.219971 108.659721 1306.969971 111.055687 2879.610107 113.071213 17224.900391 128.070908 11261.679688 139.050293 2092.290039 139.086548 5878.450195 141.102371 5464.310059 154.154602 1403.349976 157.09729 10787.910156 185.09198 21041.279297 185.127701 7447.569824 206.742538 1362.099976 211.143448 1478.27002 214.541245 1227.449951 257.112396 5180.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016296428 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=RXAYUNVPODXIGI-VHSXEESVSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296428 SCANS=12598 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296430 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N4O5/c1-7(2)11(14(22)23)18-13(21)10(17-12(20)8(3)19)4-9-5-15-6-16-9/h5-7,10-11H,4H2,1-3H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=GKVAWTAJRZUIOA-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296430 SCANS=12599 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296431 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11+/m1/s1 INCHIAUX=DGMDSOCJUXXXDX-WUIGSMQYSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296431 SCANS=12600 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296433 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=AIPNZTFXTDZEHB-KOLCDFICSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296433 SCANS=12601 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296435 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)14-10(7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=WEPATOKMELUEIQ-WEDXCCLWSA-N PUBMED=AP_193.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296435 SCANS=12602 55.001629 1130.51001 56.05022 6329.629883 67.055008 2413.530029 67.551102 1374.26001 74.95153 1292.050049 82.06572 5229.939941 84.044952 3709.320068 84.081429 118625.796875 85.144493 1357.670044 85.536331 1650.469971 85.780029 1242.410034 90.055527 4125.390137 98.060364 6239.509766 100.076111 22524.279297 102.055649 1317.650024 108.044212 1823.099976 110.06041 13059.490234 112.076508 1962.969971 112.112488 18048.779297 118.065086 1770.439941 127.077812 2876.290039 127.086792 36895.550781 128.07074 138444.703125 130.065094 5848.970215 132.081131 1813.430054 138.197586 1413.829956 146.059845 4547.0 149.067368 1341.180054 153.065872 27269.130859 155.118118 5100.27002 156.101929 375488.5 159.091446 6279.52002 161.059387 3663.100098 168.080261 1539.97998 173.092072 3282.800049 173.128693 3033.340088 186.091644 16457.490234 188.070847 9945.790039 199.107605 22047.619141 205.096466 3911.48999 227.101929 3325.719971 245.110748 10028.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016296437 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-proline (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=OVTVHEXOMGMSRN-UWVGGRQHSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296437 SCANS=12603 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296439 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14+/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-UONOGXRCSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296439 SCANS=12604 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296441 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14+/m0/s1 INCHIAUX=VHNPSFJPERVJMR-KCGOBWAISA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296441 SCANS=12605 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296443 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)17-11(8-18)13(20)16-6-4-3-5-10(15)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=YRHYTRAYXUHQNK-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296443 SCANS=12606 56.014111 3503.070068 56.253342 2276.48999 58.06316 4622.680176 58.066059 87165.296875 64.410492 1603.599976 65.170753 1761.050049 69.0914 1672.630005 70.413269 1666.650024 71.061211 2829.790039 71.878769 1595.02002 72.045197 260005.890625 72.081429 2273.280029 74.024406 25645.890625 84.044991 15480.5 84.081451 115799.40625 85.076782 4867.859863 86.060623 3316.030029 86.097092 194534.921875 90.055527 25459.359375 100.076309 22415.660156 102.05542 198294.125 103.075974 2061.889893 111.092003 4061.040039 116.071022 4335.319824 118.086594 19280.220703 127.086693 3674.810059 129.102386 338064.125 130.086426 141468.859375 145.060303 5377.75 146.044754 24618.119141 146.117294 3787.830078 155.081528 3103.719971 157.084412 2548.379883 157.09726 49901.800781 157.133408 27954.710938 158.117859 7988.040039 162.076309 12346.780273 173.092117 147441.53125 174.07605 47881.359375 175.143951 24707.609375 199.071915 4796.029785 199.14537 2779.97998 201.123398 622403.75 202.1073 22492.550781 203.17543 3117.810059 228.170578 22115.009766 229.155472 2626.840088 245.113693 3828.120117 246.180786 22684.140625 247.165909 3276.060059 272.159637 3235.310059 273.14444 226977.59375 318.202209 1091599.75 END IONS BEGIN IONS TITLE=CCMSLIB00016296445 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=NWDFIPOJZGNTPY-DQRKKKBRSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296445 SCANS=12607 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296447 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-DQRKKKBRSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296447 SCANS=12608 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296450 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)22-16(11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,25)(H,22,24)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=MDKOVXKZLXXAJB-RLCCDNCMSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296450 SCANS=12609 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296452 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GVBSDQLAATXTIO-CFGJQEBVSA-N PUBMED=AP_193.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296452 SCANS=12610 55.001629 1130.51001 56.05022 6329.629883 67.055008 2413.530029 67.551102 1374.26001 74.95153 1292.050049 82.06572 5229.939941 84.044952 3709.320068 84.081429 118625.796875 85.144493 1357.670044 85.536331 1650.469971 85.780029 1242.410034 90.055527 4125.390137 98.060364 6239.509766 100.076111 22524.279297 102.055649 1317.650024 108.044212 1823.099976 110.06041 13059.490234 112.076508 1962.969971 112.112488 18048.779297 118.065086 1770.439941 127.077812 2876.290039 127.086792 36895.550781 128.07074 138444.703125 130.065094 5848.970215 132.081131 1813.430054 138.197586 1413.829956 146.059845 4547.0 149.067368 1341.180054 153.065872 27269.130859 155.118118 5100.27002 156.101929 375488.5 159.091446 6279.52002 161.059387 3663.100098 168.080261 1539.97998 173.092072 3282.800049 173.128693 3033.340088 186.091644 16457.490234 188.070847 9945.790039 199.107605 22047.619141 205.096466 3911.48999 227.101929 3325.719971 245.110748 10028.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016296453 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=WZSQACDSEMHHOX-JKSUJKDBSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296453 SCANS=12611 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296455 PEPMASS=487.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)28-21(30)17-18(26)22(31)27-19(24(33)34)14-12-13-16-25/h18-20,29H,2-17,25-26H2,1H3,(H,27,31)(H,33,34)(H,28,30,32)/t18-,19-,20?/m0/s1 INCHIAUX=NFSOERZODDSBGH-NFBCFJMWSA-N PUBMED=AP_193.mzML:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296455 SCANS=12612 58.06596 5200.709961 65.486778 1614.589966 72.045197 56367.269531 74.024307 10779.089844 76.893867 1889.719971 80.702888 1656.650024 84.081398 18184.939453 86.092216 3585.850098 86.097054 48335.480469 90.055496 2610.459961 90.977341 2094.199951 94.065376 2790.629883 100.076012 2211.709961 102.055412 102940.796875 112.075813 2786.709961 116.315308 1793.390015 126.127434 2329.5 129.1026 14083.709961 130.086365 174140.84375 139.122925 3617.879883 157.133224 3003.0 158.117416 6637.910156 161.091888 13855.599609 173.091995 29480.910156 173.127853 5120.97998 175.144073 391978.09375 184.133057 2912.330078 201.086639 5325.439941 201.123871 9325.950195 229.154572 171496.328125 246.181381 4059.469971 257.149628 16349.240234 259.165771 5605.040039 286.212067 10144.94043 291.269348 1917.449951 296.19931 2643.889893 297.491028 1972.670044 299.507111 1984.790039 301.176331 3792.070068 314.207001 24776.169922 341.3414 2051.439941 386.228302 8430.580078 393.74707 1988.97998 395.461456 2058.600098 413.274902 15114.610352 431.284546 8295.139648 457.069977 1934.72998 487.348389 22058.179688 513.251099 2065.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296457 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PZUXOYLBOBWAGH-HOTGVXAUSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296457 SCANS=12613 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296459 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296459 SCANS=12614 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296461 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=YAPYTQOOOFYAGD-IYZHVSIOSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296461 SCANS=12615 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296463 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-8(19)3-4-12(20)17-9(2)13(21)18-11(14(22)23)5-10-6-15-7-16-10/h6-7,9,11H,3-5H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t9-,11-/m0/s1 INCHIAUX=GBQPSBOPWFBARJ-ONGXEEELSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296463 SCANS=12616 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296465 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296465 SCANS=12617 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296467 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296467 SCANS=12618 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296469 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-10(5-9-6-15-8-16-9)13(21)18-11(7-19)14(22)23/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=UEHIFYPVIVKHAB-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296469 SCANS=12619 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296471 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296471 SCANS=12620 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296473 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296473 SCANS=12621 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296475 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-UTLUCORTSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296475 SCANS=12622 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296477 PEPMASS=245.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O4/c1-4-5-7(2)10(16)13-8(3)11(17)12-6-9(14)15/h7-8H,4-6H2,1-3H3,(H,12,17)(H,13,16)(H,14,15)/t7?,8-/m0/s1 INCHIAUX=HYJNVVFMSQOOQY-MQWKRIRWSA-N PUBMED=AP_193.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296477 SCANS=12623 57.068611 1121.180054 57.070801 11852.769531 63.61887 1125.560059 66.327568 1059.380005 72.045189 30155.320312 73.521217 1075.459961 85.065498 10695.120117 88.085136 1096.5 90.820709 1274.150024 100.075813 2306.330078 104.502487 1246.150024 108.849953 1126.319946 133.060852 4142.140137 161.092072 91415.15625 162.076096 3936.050049 238.218399 1459.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016296479 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-N PUBMED=AP_193.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296479 SCANS=12624 69.494263 1367.099976 79.767143 1236.719971 84.045059 16742.939453 85.952797 1319.069946 100.039429 1391.630005 122.027237 4005.73999 128.061722 2922.26001 128.070801 39751.179688 132.011429 1360.530029 142.032364 2387.100098 156.06546 17387.380859 174.076035 37725.921875 177.820847 1404.150024 181.073227 1855.780029 202.071701 2442.659912 202.214523 1448.400024 213.033371 7325.649902 215.048431 2143.909912 233.059326 3067.610107 241.028214 1583.560059 253.533966 1754.26001 282.121613 21083.419922 287.068298 1724.609985 305.079559 2262.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016296481 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=CYVRFMWBVLNUTE-AWAZDUCLSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296481 SCANS=12625 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296484 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=UAMVYLSMLKZPDR-ZJUUUORDSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296484 SCANS=12626 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296485 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H20N4O5/c1-7(2)12(20)18-11(8(3)19)13(21)17-10(14(22)23)4-9-5-15-6-16-9/h5-6,8,10-11,19H,1,4H2,2-3H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t8-,10+,11+/m1/s1 INCHIAUX=DRFNKTAVFUXTOR-MIMYLULJSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296485 SCANS=12627 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296487 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(10-20)17(23)24/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=HBXXMZIJGRKNHV-RGUNJIMZSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296487 SCANS=12628 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296489 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296489 SCANS=12629 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296491 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=BJAXWYIGSLMRPV-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296491 SCANS=12630 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296493 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)18-12(2)16(22)19-14(17(23)24)10-13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=RIUMDQHEGILAFO-JSGCOSHPSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296493 SCANS=12631 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296496 PEPMASS=487.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)28-19(17-21(26)30)22(31)27-18(24(33)34)14-12-13-16-25/h18-20,29H,2-17,25H2,1H3,(H2,26,30)(H,27,31)(H,28,32)(H,33,34)/t18-,19-,20?/m0/s1 INCHIAUX=VXETWNXLOQOLKP-NFBCFJMWSA-N PUBMED=AP_193.mzML:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296496 SCANS=12632 58.06596 5200.709961 65.486778 1614.589966 72.045197 56367.269531 74.024307 10779.089844 76.893867 1889.719971 80.702888 1656.650024 84.081398 18184.939453 86.092216 3585.850098 86.097054 48335.480469 90.055496 2610.459961 90.977341 2094.199951 94.065376 2790.629883 100.076012 2211.709961 102.055412 102940.796875 112.075813 2786.709961 116.315308 1793.390015 126.127434 2329.5 129.1026 14083.709961 130.086365 174140.84375 139.122925 3617.879883 157.133224 3003.0 158.117416 6637.910156 161.091888 13855.599609 173.091995 29480.910156 173.127853 5120.97998 175.144073 391978.09375 184.133057 2912.330078 201.086639 5325.439941 201.123871 9325.950195 229.154572 171496.328125 246.181381 4059.469971 257.149628 16349.240234 259.165771 5605.040039 286.212067 10144.94043 291.269348 1917.449951 296.19931 2643.889893 297.491028 1972.670044 299.507111 1984.790039 301.176331 3792.070068 314.207001 24776.169922 341.3414 2051.439941 386.228302 8430.580078 393.74707 1988.97998 395.461456 2058.600098 413.274902 15114.610352 431.284546 8295.139648 457.069977 1934.72998 487.348389 22058.179688 513.251099 2065.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296498 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=XVHVCKXUWMOGEA-UWVGGRQHSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296498 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296498 SCANS=12633 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296500 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296500 SCANS=12634 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296502 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C14H20N4O5/c1-7(2)11(18-12(20)8(3)19)13(21)17-10(14(22)23)4-9-5-15-6-16-9/h5-7,10-11H,4H2,1-3H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NQIHQPNOQDUAQE-QWRGUYRKSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296502 SCANS=12635 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296504 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=RXAYUNVPODXIGI-UWVGGRQHSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296504 SCANS=12636 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296506 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-UWVGGRQHSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296506 SCANS=12637 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296508 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-lysine_glycine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCCCC[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C14H27N3O4/c1-3-10(2)8-12(18)16-7-5-4-6-11(15)14(21)17-9-13(19)20/h10-11H,3-9,15H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=BLQCHTURDHFMTD-DTIOYNMSSA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296508 SCANS=12638 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296510 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-KBPBESRZSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296510 SCANS=12639 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296512 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m1/s1 INCHIAUX=CYVRFMWBVLNUTE-CFUOYWMPSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296512 SCANS=12640 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296514 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QBZZVYAZSA-N PUBMED=AP_193.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296514 SCANS=12641 53.439201 1200.170044 64.016273 1256.380005 70.065918 13608.929688 73.563904 1396.47998 82.883369 1750.790039 87.621979 1336.219971 98.096916 8029.359863 114.055313 3393.550049 130.065628 9658.009766 142.086334 88608.90625 170.059616 2225.330078 170.081268 3726.22998 185.071518 4317.72998 246.274307 1644.27002 282.122559 7311.140137 310.154236 2919.060059 328.165344 6569.470215 380.421967 1643.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296516 PEPMASS=347.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-histidine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H22N4O4/c1-2-3-4-7-15(22)20-13(9-12-10-18-11-19-12)16(23)21-8-5-6-14(21)17(24)25/h1,10-11,13-14H,3-9H2,(H,18,19)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=QQAVKGQQGDDGCW-KBPBESRZSA-N PUBMED=AP_193.mzML:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296516 SCANS=12642 58.066071 11991.910156 61.674412 1332.650024 70.065712 3427.98999 72.08149 7593.240234 74.024277 6420.390137 80.4403 1522.670044 80.948547 1824.189941 83.060982 2501.169922 84.081429 68565.859375 86.09668 2207.51001 91.054916 13116.160156 92.656761 1769.869995 95.054703 2903.840088 95.060898 59172.269531 101.071198 2511.409912 102.049049 2756.290039 102.055382 44415.53125 110.096619 2652.090088 112.087334 152425.828125 112.11245 189573.1875 113.071289 33528.390625 114.055267 3767.76001 116.070923 14052.040039 119.049377 17143.220703 121.064827 4585.410156 122.071518 23949.779297 128.070908 2265.320068 129.138748 77571.289062 130.086441 50812.921875 135.068192 10663.990234 136.075745 47828.25 138.066391 2604.179932 144.080872 47665.558594 144.100998 1635.420044 149.537842 1745.01001 155.117752 38671.921875 156.102036 5901.330078 159.112869 4507.089844 161.107315 4761.259766 162.055176 14236.509766 164.106949 13992.320312 180.066101 2675.72998 187.107727 6174.700195 194.080109 5462.100098 198.050751 1978.969971 198.123642 7671.109863 199.108093 15114.849609 201.159958 12763.469727 208.096649 50787.800781 210.1241 3356.419922 227.138824 13444.339844 238.154831 6734.620117 244.166443 5545.930176 255.182175 3418.669922 256.165344 7992.109863 268.590637 1630.849976 273.18045 22366.710938 284.196594 35178.339844 290.207245 7325.910156 301.129608 24205.300781 301.192566 2408.300049 301.222961 12920.799805 329.161224 6330.660156 330.178497 2356.860107 330.238556 61283.980469 347.172455 104566.296875 347.265015 486765.125 END IONS BEGIN IONS TITLE=CCMSLIB00016296518 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-N PUBMED=AP_193.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296518 SCANS=12643 69.494263 1367.099976 79.767143 1236.719971 84.045059 16742.939453 85.952797 1319.069946 100.039429 1391.630005 122.027237 4005.73999 128.061722 2922.26001 128.070801 39751.179688 132.011429 1360.530029 142.032364 2387.100098 156.06546 17387.380859 174.076035 37725.921875 177.820847 1404.150024 181.073227 1855.780029 202.071701 2442.659912 202.214523 1448.400024 213.033371 7325.649902 215.048431 2143.909912 233.059326 3067.610107 241.028214 1583.560059 253.533966 1754.26001 282.121613 21083.419922 287.068298 1724.609985 305.079559 2262.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016296520 PEPMASS=576.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)36-30(26-27-19-12-11-13-20-27)32(39)35-25-18-17-23-29(34)33(40)41/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=DEFPPLQMYLYMMC-WYMOGZRNSA-N PUBMED=AP_193.mzML:scan:3117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296520 SCANS=12644 60.370811 1684.180054 65.863274 1708.47998 86.09687 3198.72998 87.195953 2042.0 90.976883 2146.939941 93.591583 1853.890015 97.947311 1940.119995 103.123161 2349.719971 129.102341 25164.019531 132.6017 1897.459961 133.101608 2369.070068 133.264404 1961.400024 137.717758 2087.889893 174.160217 6924.759766 190.471176 2159.550049 302.378326 2229.27002 383.067902 2461.590088 396.324585 5041.77002 414.33667 76700.34375 459.394623 18865.949219 460.343018 17591.060547 505.399506 70676.1875 542.506836 2105.530029 576.437012 51349.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016296522 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)36-30(26-27-19-12-11-13-20-27)32(39)35-25-18-17-23-29(34)33(40)41/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=DEFPPLQMYLYMMC-WYMOGZRNSA-N PUBMED=AP_193.mzML:scan:3046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296522 SCANS=12645 55.560989 1472.819946 56.573078 1579.98999 69.496017 1688.780029 72.577858 1952.609985 72.830338 1637.540039 86.096863 4063.409912 112.075958 2614.709961 124.483749 2148.820068 129.102417 24961.75 138.226364 1893.280029 174.160706 5249.959961 396.325195 3771.669922 414.279907 3429.939941 414.336334 72517.90625 459.394379 17465.539062 460.342255 26064.449219 505.399445 73819.757812 576.436646 52533.78125 589.780396 2228.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016296524 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14+/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-CTVYXODSSA-N PUBMED=AP_193.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296524 SCANS=12646 70.065964 27430.480469 71.959686 1346.22998 75.947151 1484.459961 82.150757 1272.859985 92.553963 3901.449951 93.544388 1457.410034 98.097054 16820.199219 103.846458 1524.47998 114.055252 10244.080078 120.080513 1773.689941 121.169968 1418.349976 131.083069 1660.0 137.56488 1631.310059 141.152893 1453.599976 142.086334 202572.78125 146.060165 9849.759766 170.081116 17638.580078 192.102173 2945.570068 215.117783 9030.129883 243.112686 17699.990234 289.156128 3526.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016296526 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296526 SCANS=12647 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296528 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=VHZUELOBSSGTQO-WPRPVWTQSA-N PUBMED=AP_193.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296528 SCANS=12648 55.001629 1130.51001 56.05022 6329.629883 67.055008 2413.530029 67.551102 1374.26001 74.95153 1292.050049 82.06572 5229.939941 84.044952 3709.320068 84.081429 118625.796875 85.144493 1357.670044 85.536331 1650.469971 85.780029 1242.410034 90.055527 4125.390137 98.060364 6239.509766 100.076111 22524.279297 102.055649 1317.650024 108.044212 1823.099976 110.06041 13059.490234 112.076508 1962.969971 112.112488 18048.779297 118.065086 1770.439941 127.077812 2876.290039 127.086792 36895.550781 128.07074 138444.703125 130.065094 5848.970215 132.081131 1813.430054 138.197586 1413.829956 146.059845 4547.0 149.067368 1341.180054 153.065872 27269.130859 155.118118 5100.27002 156.101929 375488.5 159.091446 6279.52002 161.059387 3663.100098 168.080261 1539.97998 173.092072 3282.800049 173.128693 3033.340088 186.091644 16457.490234 188.070847 9945.790039 199.107605 22047.619141 205.096466 3911.48999 227.101929 3325.719971 245.110748 10028.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016296530 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11-/m0/s1 INCHIAUX=JTPJWNSMAJVYCL-SEUFLZDSSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296530 SCANS=12649 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296532 PEPMASS=245.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H20N2O4/c1-4-5-7(2)10(15)12-6-9(14)13-8(3)11(16)17/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=MZVGPOYJSVCRMG-MQWKRIRWSA-N PUBMED=AP_193.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296532 SCANS=12650 57.068611 1121.180054 57.070801 11852.769531 63.61887 1125.560059 66.327568 1059.380005 72.045189 30155.320312 73.521217 1075.459961 85.065498 10695.120117 88.085136 1096.5 90.820709 1274.150024 100.075813 2306.330078 104.502487 1246.150024 108.849953 1126.319946 133.060852 4142.140137 161.092072 91415.15625 162.076096 3936.050049 238.218399 1459.930054 END IONS BEGIN IONS TITLE=CCMSLIB00016296534 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=UAMVYLSMLKZPDR-UWVGGRQHSA-N PUBMED=AP_193.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296534 SCANS=12651 54.626942 1245.790039 61.01162 2361.669922 66.972343 1385.180054 70.065788 9350.320312 81.655823 1337.390015 86.383781 1290.72998 98.097137 6545.069824 114.055679 2461.560059 142.086334 94359.023438 170.080734 9157.25 179.081772 3754.419922 197.092514 2684.040039 225.087189 3023.26001 227.084641 2937.699951 273.126373 2920.800049 310.853668 1563.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016296536 PEPMASS=487.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)27-16-13-12-14-18(25)22(31)28-19(24(33)34)17-21(26)30/h18-20,29H,2-17,25H2,1H3,(H2,26,30)(H,27,32)(H,28,31)(H,33,34)/t18-,19-,20?/m0/s1 INCHIAUX=BDTHQHPUZVIQTJ-NFBCFJMWSA-N PUBMED=AP_193.mzML:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296536 SCANS=12652 58.06596 5200.709961 65.486778 1614.589966 72.045197 56367.269531 74.024307 10779.089844 76.893867 1889.719971 80.702888 1656.650024 84.081398 18184.939453 86.092216 3585.850098 86.097054 48335.480469 90.055496 2610.459961 90.977341 2094.199951 94.065376 2790.629883 100.076012 2211.709961 102.055412 102940.796875 112.075813 2786.709961 116.315308 1793.390015 126.127434 2329.5 129.1026 14083.709961 130.086365 174140.84375 139.122925 3617.879883 157.133224 3003.0 158.117416 6637.910156 161.091888 13855.599609 173.091995 29480.910156 173.127853 5120.97998 175.144073 391978.09375 184.133057 2912.330078 201.086639 5325.439941 201.123871 9325.950195 229.154572 171496.328125 246.181381 4059.469971 257.149628 16349.240234 259.165771 5605.040039 286.212067 10144.94043 291.269348 1917.449951 296.19931 2643.889893 297.491028 1972.670044 299.507111 1984.790039 301.176331 3792.070068 314.207001 24776.169922 341.3414 2051.439941 386.228302 8430.580078 393.74707 1988.97998 395.461456 2058.600098 413.274902 15114.610352 431.284546 8295.139648 457.069977 1934.72998 487.348389 22058.179688 513.251099 2065.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296538 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-lysine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-8-12(18)16-10-13(19)17-11(14(20)21)7-5-6-9-15/h11H,2-10,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t11-/m0/s1 INCHIAUX=CRSVRTLYFDXJSJ-NSHDSACASA-N PUBMED=AP_193.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296538 SCANS=12653 50.83131 1326.300049 57.07056 1449.040039 58.066101 4648.660156 59.926849 1725.290039 62.982559 1669.709961 74.024452 29862.099609 84.081459 1852.47998 86.096863 7760.459961 101.071251 9557.240234 102.05542 241075.4375 116.524071 1633.819946 121.789413 1761.569946 127.330452 1349.72998 129.102829 11942.650391 130.086411 327812.15625 145.060577 2765.76001 147.113083 1735.280029 160.034012 3395.100098 163.719131 1483.329956 173.092194 25193.789062 175.144119 483825.125 188.029282 8771.299805 201.123672 6404.069824 218.149597 12325.05957 233.163116 1471.73999 233.97551 1493.920044 234.071121 31260.269531 296.961212 1537.359985 297.132416 1868.099976 302.207275 57248.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296540 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=AIPNZTFXTDZEHB-ONGXEEELSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296540 SCANS=12654 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296542 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296542 SCANS=12655 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296544 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)18-11(6-19)13(21)17-10(14(22)23)4-9-5-15-7-16-9/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/b8-3+/t10-,11+/m0/s1 INCHIAUX=MDULFNNVXSPVBS-QPJVPDKOSA-N PUBMED=AP_193.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296544 SCANS=12656 55.668289 1194.51001 59.470371 1141.170044 67.663696 1356.469971 70.065941 18486.759766 92.554649 2960.939941 98.097183 10469.280273 110.071693 21527.640625 114.055634 7263.149902 126.57383 1505.209961 136.050903 5150.189941 138.066788 1740.75 142.086365 159504.28125 156.076492 7095.810059 162.102615 4343.669922 166.062668 1877.26001 170.080795 9300.929688 182.093048 7641.870117 190.097977 1760.410034 207.124268 5284.160156 233.103241 2861.399902 237.362473 1457.160034 261.054504 2728.389893 279.112671 3021.879883 279.144653 19124.130859 279.599915 1470.569946 290.995667 1402.310059 307.141113 5659.560059 320.352173 1689.869995 325.150604 48223.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016296545 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10+/m1/s1 INCHIAUX=VYGKATIETMBDEK-URNYOCNJSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296545 SCANS=12657 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296548 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_193.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296548 SCANS=12658 70.062424 2398.449951 70.065964 36278.519531 98.096947 17899.269531 103.559334 1722.319946 114.055351 11330.55957 121.017548 1879.300049 125.071251 5533.870117 141.065918 15222.860352 142.086349 273475.59375 164.022949 1556.319946 170.081161 35343.320312 180.373001 1654.530029 182.034103 1809.130005 209.128265 19240.269531 255.170273 16999.619141 278.0914 4170.049805 301.103882 1590.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016296550 PEPMASS=487.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)27-19(14-12-13-16-25)22(31)28-21(30)17-18(26)24(33)34/h18-20,29H,2-17,25-26H2,1H3,(H,27,32)(H,33,34)(H,28,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=SNQCJRQTRAICFA-NFBCFJMWSA-N PUBMED=AP_193.mzML:scan:3054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296550 SCANS=12659 58.06596 5200.709961 65.486778 1614.589966 72.045197 56367.269531 74.024307 10779.089844 76.893867 1889.719971 80.702888 1656.650024 84.081398 18184.939453 86.092216 3585.850098 86.097054 48335.480469 90.055496 2610.459961 90.977341 2094.199951 94.065376 2790.629883 100.076012 2211.709961 102.055412 102940.796875 112.075813 2786.709961 116.315308 1793.390015 126.127434 2329.5 129.1026 14083.709961 130.086365 174140.84375 139.122925 3617.879883 157.133224 3003.0 158.117416 6637.910156 161.091888 13855.599609 173.091995 29480.910156 173.127853 5120.97998 175.144073 391978.09375 184.133057 2912.330078 201.086639 5325.439941 201.123871 9325.950195 229.154572 171496.328125 246.181381 4059.469971 257.149628 16349.240234 259.165771 5605.040039 286.212067 10144.94043 291.269348 1917.449951 296.19931 2643.889893 297.491028 1972.670044 299.507111 1984.790039 301.176331 3792.070068 314.207001 24776.169922 341.3414 2051.439941 386.228302 8430.580078 393.74707 1988.97998 395.461456 2058.600098 413.274902 15114.610352 431.284546 8295.139648 457.069977 1934.72998 487.348389 22058.179688 513.251099 2065.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296552 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-11(8-18)13(20)17-10(14(21)22)5-3-4-6-15/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=WICBQPUCHSHGAU-WDEREUQCSA-N PUBMED=AP_193.mzML:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296552 SCANS=12660 56.014111 3503.070068 56.253342 2276.48999 58.06316 4622.680176 58.066059 87165.296875 64.410492 1603.599976 65.170753 1761.050049 69.0914 1672.630005 70.413269 1666.650024 71.061211 2829.790039 71.878769 1595.02002 72.045197 260005.890625 72.081429 2273.280029 74.024406 25645.890625 84.044991 15480.5 84.081451 115799.40625 85.076782 4867.859863 86.060623 3316.030029 86.097092 194534.921875 90.055527 25459.359375 100.076309 22415.660156 102.05542 198294.125 103.075974 2061.889893 111.092003 4061.040039 116.071022 4335.319824 118.086594 19280.220703 127.086693 3674.810059 129.102386 338064.125 130.086426 141468.859375 145.060303 5377.75 146.044754 24618.119141 146.117294 3787.830078 155.081528 3103.719971 157.084412 2548.379883 157.09726 49901.800781 157.133408 27954.710938 158.117859 7988.040039 162.076309 12346.780273 173.092117 147441.53125 174.07605 47881.359375 175.143951 24707.609375 199.071915 4796.029785 199.14537 2779.97998 201.123398 622403.75 202.1073 22492.550781 203.17543 3117.810059 228.170578 22115.009766 229.155472 2626.840088 245.113693 3828.120117 246.180786 22684.140625 247.165909 3276.060059 272.159637 3235.310059 273.14444 226977.59375 318.202209 1091599.75 END IONS BEGIN IONS TITLE=CCMSLIB00016296554 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m1/s1 INCHIAUX=PDTRCVRZWFCAPN-MRVPVSSYSA-N PUBMED=AP_193.mzML:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296554 SCANS=12661 51.142239 1066.23999 51.866039 1226.48999 55.054901 1742.209961 56.35487 1071.0 63.316601 1246.880005 69.548843 1154.829956 72.081558 4298.859863 73.98185 1096.930054 78.414062 1136.369995 84.734222 1280.560059 88.686279 1345.660034 92.312523 1357.349976 98.060623 4795.359863 99.409813 1440.920044 100.112228 2317.5 111.393517 1365.349976 116.07103 17328.509766 130.065475 5098.160156 132.044586 1562.119995 144.10202 57110.769531 157.075943 4560.290039 158.060013 3809.600098 160.133286 2796.879883 165.542465 1327.290039 169.28125 1326.199951 175.086792 3392.590088 201.066528 2365.310059 203.082016 3679.179932 275.105438 3015.669922 293.089752 1668.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016296556 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=VYGKATIETMBDEK-VCQGXKKCSA-N PUBMED=AP_193.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296556 SCANS=12662 54.46323 1254.099976 57.405392 1041.390015 70.065948 44158.140625 98.060677 3090.179932 98.09697 24047.919922 114.055206 14616.730469 141.065796 1648.920044 142.086349 334802.125 167.117981 12144.900391 170.081116 42140.730469 170.095978 2262.679932 195.112839 39283.300781 234.768707 1438.550049 241.118362 3568.02002 241.154404 20999.039062 269.149902 2518.370117 287.158905 3214.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296557 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-M PUBMED=AP_193.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296557 SCANS=12663 69.494263 1367.099976 79.767143 1236.719971 84.045059 16742.939453 85.952797 1319.069946 100.039429 1391.630005 122.027237 4005.73999 128.061722 2922.26001 128.070801 39751.179688 132.011429 1360.530029 142.032364 2387.100098 156.06546 17387.380859 174.076035 37725.921875 177.820847 1404.150024 181.073227 1855.780029 202.071701 2442.659912 202.214523 1448.400024 213.033371 7325.649902 215.048431 2143.909912 233.059326 3067.610107 241.028214 1583.560059 253.533966 1754.26001 282.121613 21083.419922 287.068298 1724.609985 305.079559 2262.679932 END IONS BEGIN IONS TITLE=CCMSLIB00016296559 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)11(16)14-6-4-5-9(14)10(15)13-8(3)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=UIFUHCVYHLZHME-IUCAKERBSA-N PUBMED=AP_200.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296559 SCANS=12664 70.102333 1366.540039 71.445473 1326.579956 77.039413 2250.780029 78.013931 1408.119995 78.026367 1363.180054 83.057823 1330.699951 84.08149 9033.889648 85.0765 1908.339966 91.05484 62214.96875 91.060631 3093.219971 95.049751 24993.699219 95.060333 4294.149902 103.054733 3812.679932 104.456192 1555.900024 107.049797 4518.370117 109.0653 3779.830078 112.11235 1853.619995 113.091042 1574.76001 116.96698 8023.049805 118.065369 2942.899902 119.049431 137532.5 120.05706 1519.939941 121.065086 5644.439941 123.044273 189388.5625 124.973022 1778.920044 136.07576 580710.75 137.059677 3591.300049 139.982254 3317.280029 141.997772 5202.660156 144.065704 8169.830078 147.044083 85962.5625 153.998047 3109.409912 155.9767 1629.839966 165.054672 448686.40625 172.008316 136993.59375 173.987503 3136.310059 181.99292 2267.469971 182.081223 335907.59375 186.023987 2421.600098 186.995361 3675.909912 199.004669 1723.060059 200.003265 133722.40625 213.97551 1645.01001 223.018799 2057.080078 227.050507 3274.800049 237.12352 29620.109375 255.045166 6076.129883 255.131775 9038.700195 255.254578 3544.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016296562 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=MJUTYKGYNVAOIL-BZGQNNPNSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296562 SCANS=12665 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296563 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)16(21-17(22)12(2)3)18(23)20-15(19(24)25)11-14-9-7-6-8-10-14/h6-10,13,15-16H,2,5,11H2,1,3-4H3,(H,20,23)(H,21,22)(H,24,25)/t13-,15+,16-/m1/s1 INCHIAUX=DCOGLUIKCQEOLI-VNQPRFMTSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296563 SCANS=12666 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296565 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=TWBLVEURZKMYOP-NJDVZMDPSA-N PUBMED=AP_200.mzML:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296565 SCANS=12667 58.772739 2044.819946 69.070763 2515.709961 72.04512 5241.160156 74.097092 10403.429688 81.070503 2434.459961 88.112602 2777.320068 92.546867 5721.850098 100.07618 22233.189453 142.122574 5967.100098 143.737427 1974.199951 154.98349 2164.459961 156.138351 3620.129883 156.398499 2187.860107 161.53241 2406.780029 170.154266 4312.220215 193.970871 2538.800049 308.295532 3971.429932 336.325714 130288.90625 350.342438 12472.5 438.463226 3772.709961 506.44458 2691.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016296567 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DJNAYSUAWSFSIZ-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296567 SCANS=12668 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016296569 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h4,9,12H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=NJRZOXJKTIMQKT-CABZTGNLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296569 SCANS=12669 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296571 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8+,9-/m1/s1 INCHIAUX=VNYXDRFYULRZCV-BWVDBABLSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296571 SCANS=12670 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016296573 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-proline (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-2-3-11-17(22)20-15(13-14-8-5-4-6-9-14)18(23)21-12-7-10-16(21)19(24)25/h3-6,8-9,11,15-16H,2,7,10,12-13H2,1H3,(H,20,22)(H,24,25)/b11-3+/t15-,16-/m0/s1 INCHIAUX=FMBPKDAMVWKOSD-QBZZVYAZSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296573 SCANS=12671 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296575 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296575 SCANS=12672 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296577 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(22)18-13(16(23)17-9-14(20)21)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)/b10-3+/t13-/m0/s1 INCHIAUX=CSZOMMACKQGCJV-DQPCJIFYSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296577 SCANS=12673 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016296579 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-serine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)10(17)13-4-2-3-8(13)9(16)12-7(5-14)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=KUWATAPXBRJKOY-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296579 SCANS=12674 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016296581 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=AARGCVUDROPONI-CABZTGNLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296581 SCANS=12675 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296583 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)15-10(2)13(19)14-9-12(17)18/h10H,3-9H2,1-2H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=KMEIHXFKONQETG-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296583 SCANS=12676 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016296585 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=ZLFGPDUQVVLHRX-WCABBAIRSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296585 SCANS=12677 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296587 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296587 SCANS=12678 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016296589 PEPMASS=435.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-histidine_L-isoleucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H38N4O4/c1-4-6-7-8-9-10-11-12-13-20(28)26-19(14-18-15-24-16-25-18)22(29)27-21(23(30)31)17(3)5-2/h4,15-17,19,21H,1,5-14H2,2-3H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)/t17-,19-,21-/m0/s1 INCHIAUX=JTBVAHDXBBHUGZ-CUWPLCDZSA-N PUBMED=AP_200.mzML:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296589 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296589 SCANS=12679 53.96032 1795.579956 70.962677 1462.869995 71.086128 1399.23999 87.299423 1659.22998 95.060768 11213.330078 96.06443 2220.300049 99.591492 1518.959961 101.98307 1495.319946 111.977577 1768.48999 112.087639 10368.299805 113.091141 2425.189941 121.065536 2051.340088 135.320404 1495.329956 144.080933 6288.040039 156.067535 1584.849976 181.122131 1958.969971 289.994476 1688.339966 294.395691 1690.420044 371.187561 3324.159912 435.299225 41760.261719 435.346436 1952.569946 435.413239 22469.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016296591 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296591 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296591 SCANS=12680 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016296593 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)20-16(12(2)3)17(22)19-14(18(23)24)11-13-9-6-5-7-10-13/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=WPEMCDOFWSYTEV-HOCLYGCPSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296593 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296593 SCANS=12681 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016296595 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)27-22(2)25(30)28-21-18-19-23(28)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,29)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=UUWLNTINIIODEW-NXDWNWMYSA-N PUBMED=AP_200.mzML:scan:3184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296595 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296595 SCANS=12682 53.40591 1698.459961 57.07069 1645.140015 62.191639 1710.459961 81.070183 2688.379883 85.101448 3029.179932 91.054718 2860.030029 93.070671 8068.959961 95.049309 2665.780029 95.085999 3016.76001 101.741257 1636.640015 103.054672 5380.399902 105.791687 1725.719971 109.37532 1614.880005 121.065033 148524.890625 123.117577 1836.530029 138.091431 14247.25 139.036591 1881.930054 149.096268 7267.450195 193.086105 30356.570312 210.112228 34342.238281 232.58934 1768.189941 283.262482 6866.169922 284.266479 20142.080078 288.973053 1828.780029 300.837524 1848.560059 362.305145 3783.23999 390.335327 15353.69043 406.294647 15497.94043 410.43512 3365.830078 434.326263 167182.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016296597 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)34-25-20-23-29(34)31(36)33-28(32(37)38)26-27-21-17-16-18-22-27/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,36)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=JJNLWUWCAVJZCR-ZZMAAMMKSA-N PUBMED=AP_200.mzML:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296597 SCANS=12683 51.89817 1739.680054 53.284161 1881.030029 57.070621 1720.310059 78.343803 1679.540039 81.070343 5075.189941 83.019997 1774.160034 83.085999 1715.540039 87.044548 7306.649902 89.060318 155590.734375 89.406036 1885.76001 90.063568 27375.140625 95.085953 5831.990234 103.039383 16508.240234 107.070618 10968.740234 117.070099 8357.400391 118.064873 2472.939941 130.065155 6108.200195 130.086441 6996.370117 132.081024 4834.029785 133.085983 156009.84375 134.089218 40586.160156 135.115875 2202.72998 143.073288 8223.929688 144.080795 897530.4375 145.084213 4058.189941 155.060394 2234.939941 156.080185 3209.600098 159.091858 3938.47998 161.107269 107490.257812 172.074585 2618.439941 177.111984 48166.878906 178.115417 14550.769531 192.208969 2248.909912 195.122849 3735.209961 221.138397 5082.399902 239.148926 7206.450195 240.151154 4122.830078 242.050537 2277.389893 244.791199 2109.090088 256.102692 2947.209961 282.27829 2924.050049 283.175568 6562.180176 284.177216 5152.109863 327.200531 38951.960938 328.204559 37796.871094 341.220001 2578.169922 367.37674 3953.679932 373.745728 2441.26001 406.310394 10342.019531 408.326233 26523.080078 423.337006 38793.71875 425.352295 117687.148438 527.497314 10260.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016296599 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296599 SCANS=12684 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016296601 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-glutamate (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H22N2O7/c1-4-7(2)11(16-12(20)8(3)17)13(21)15-9(14(22)23)5-6-10(18)19/h7,9,11H,4-6H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t7-,9+,11-/m1/s1 INCHIAUX=XDFNLQQXJKTGSQ-POZPLHJXSA-L PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296601 SCANS=12685 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016296603 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-10(3)13(19)16-7-5-4-6-11(15)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNAFUHYWHBOOS-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296603 SCANS=12686 51.633629 1229.329956 55.054951 1196.920044 58.065899 4288.109863 60.082569 1253.069946 66.427963 1349.180054 68.050323 1947.430054 70.065941 56477.339844 72.081589 13076.700195 74.024361 16935.800781 79.58474 1571.150024 82.411217 1378.900024 84.081444 25514.730469 88.039963 7855.149902 93.809029 1384.040039 98.060493 3211.23999 98.090851 3180.360107 98.096909 39217.328125 98.103363 2057.840088 100.112587 4459.5 102.055397 75202.617188 110.09684 17434.060547 114.055267 18420.230469 116.070923 87570.757812 127.086609 2683.050049 127.122993 2244.01001 130.08638 77614.53125 141.102249 5131.589844 142.086349 239614.46875 144.101959 130210.101562 153.102631 13410.879883 156.102112 2669.560059 158.118469 2067.01001 159.112885 2671.25 161.128937 7529.810059 187.144135 336993.03125 188.10733 3135.409912 197.072571 1895.969971 199.108047 1543.780029 199.14418 41720.46875 210.123932 4411.47998 213.123138 4873.569824 213.160324 8508.009766 225.102417 6124.319824 226.773621 1582.579956 242.128983 5711.950195 245.562012 1630.930054 256.166168 20150.369141 259.160339 5043.52002 268.10788 7950.25 273.014221 1529.430054 285.132172 2244.23999 302.207214 197256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016296605 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HURCAPCPZDUGNB-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296605 SCANS=12687 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296607 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296607 SCANS=12688 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016296609 PEPMASS=418.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C24H23N3O4/c1-2-8-22(28)26-20(13-16-9-4-3-5-10-16)23(29)27-21(24(30)31)14-17-15-25-19-12-7-6-11-18(17)19/h3-7,9-12,15,20-21,25H,13-14H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=BFNKIYHXNHMVKG-SFTDATJTSA-N PUBMED=AP_200.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296609 SCANS=12689 64.662804 1423.25 90.784622 1301.680054 194.952805 1677.839966 220.838364 1713.859985 232.093536 2916.050049 258.073883 4549.930176 267.128174 1825.030029 346.154022 2607.22998 418.173706 129658.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016296611 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-15-12-11-13-17(22)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=UGGLJOOTHZVUQT-AOIWGVFYSA-N PUBMED=AP_200.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296611 SCANS=12690 57.070629 2411.139893 59.11166 1406.160034 59.26202 1218.0 59.430382 1582.069946 63.54174 1313.930054 74.024307 2432.709961 94.754311 1603.829956 102.055138 6605.160156 113.071167 4828.560059 116.66729 1674.869995 119.085808 15384.669922 120.089088 6839.220215 127.111603 5497.529785 130.086273 7489.649902 134.990967 1679.599976 144.080566 2780.810059 155.117706 6170.910156 161.259842 1424.359985 171.388824 1628.329956 176.83493 1657.76001 184.169617 4590.120117 198.123886 48905.039062 198.141907 2724.689941 206.409912 1699.060059 244.16568 10871.30957 280.850098 1777.619995 281.2229 2839.669922 289.630005 1750.780029 290.20752 6360.189941 324.228058 32980.820312 370.27124 5762.169922 397.115845 1773.01001 416.314941 4309.080078 416.365814 5341.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296613 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)15-10(7(2)3)12(17)14-9(5)13(18)19/h6-7,9-10H,1-5H3,(H,14,17)(H,15,16)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=NHZUJLPMDCBUGE-OKJFYCPLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296613 SCANS=12691 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296615 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=KNCRWSJEUJUKEB-DRZSPHRISA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296615 SCANS=12692 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296617 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(13-9(16)6(3)15)10(17)12-7(4-14)11(18)19/h5,7-8,14H,4H2,1-3H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=SYUCPZZGQXYVHC-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296617 SCANS=12693 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296619 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)14-8-12(17)15-6-4-5-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=CENZILILTAJQHL-AXDSSHIGSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296619 SCANS=12694 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296621 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)12(17)14-8-11(16)15-7-4-6-10(15)13(18)19/h9-10H,3-8H2,1-2H3,(H,14,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=PPDBYJOKQCNULB-AXDSSHIGSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296621 SCANS=12695 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296623 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C18H30N2O4/c1-6-9-10-11-14(21)19-15(12(4)7-2)17(22)20-16(18(23)24)13(5)8-3/h1,12-13,15-16H,7-11H2,2-5H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13+,15-,16+/m1/s1 INCHIAUX=CNZGJLSYGGVXNR-CLWVCHIJSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296623 SCANS=12696 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016296625 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-alanine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-6-7-10(15)13-8(2)11(16)14-9(3)12(17)18/h1,8-9H,5-7H2,2-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZMPIMNJNQATFBM-IUCAKERBSA-N PUBMED=AP_200.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296625 SCANS=12697 70.102333 1366.540039 71.445473 1326.579956 77.039413 2250.780029 78.013931 1408.119995 78.026367 1363.180054 83.057823 1330.699951 84.08149 9033.889648 85.0765 1908.339966 91.05484 62214.96875 91.060631 3093.219971 95.049751 24993.699219 95.060333 4294.149902 103.054733 3812.679932 104.456192 1555.900024 107.049797 4518.370117 109.0653 3779.830078 112.11235 1853.619995 113.091042 1574.76001 116.96698 8023.049805 118.065369 2942.899902 119.049431 137532.5 120.05706 1519.939941 121.065086 5644.439941 123.044273 189388.5625 124.973022 1778.920044 136.07576 580710.75 137.059677 3591.300049 139.982254 3317.280029 141.997772 5202.660156 144.065704 8169.830078 147.044083 85962.5625 153.998047 3109.409912 155.9767 1629.839966 165.054672 448686.40625 172.008316 136993.59375 173.987503 3136.310059 181.99292 2267.469971 182.081223 335907.59375 186.023987 2421.600098 186.995361 3675.909912 199.004669 1723.060059 200.003265 133722.40625 213.97551 1645.01001 223.018799 2057.080078 227.050507 3274.800049 237.12352 29620.109375 255.045166 6076.129883 255.131775 9038.700195 255.254578 3544.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016296628 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=FSQIMVIQTZBUGG-SFYZADRCSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296628 SCANS=12698 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016296630 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H30N2O4/c1-6-8-9-10-15(21)19-14(11-12(3)4)17(22)20-16(18(23)24)13(5)7-2/h1,12-14,16H,7-11H2,2-5H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-,16-/m0/s1 INCHIAUX=ZEOOCEMZQIOAHZ-DZKIICNBSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296630 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296630 SCANS=12699 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016296631 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296631 SCANS=12700 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296633 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296633 SCANS=12701 51.24073 1019.580017 51.704182 1144.560059 58.694229 1146.589966 82.535767 1329.180054 90.977341 9312.740234 91.579048 1090.25 99.293373 1370.130005 100.069778 2326.439941 100.076157 23272.009766 113.060043 1742.199951 120.338074 1284.949951 144.080902 3509.560059 147.520874 1481.880005 159.07692 2548.389893 160.075623 4249.02002 172.097366 1279.369995 181.372452 1196.73999 220.934631 1667.76001 243.13443 3464.360107 267.257812 1469.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016296635 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)16-11(6-9-2-4-10(20)5-3-9)14(22)17-12(7-18)15(23)24/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,21)(H,17,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=OJSXBDWKFGMCNN-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296635 SCANS=12702 71.626404 1464.619995 76.514526 1417.51001 81.851547 1375.209961 84.08139 2779.26001 86.096893 2660.26001 91.054779 13069.480469 92.546333 1341.280029 95.049667 4877.080078 99.044144 1807.869995 103.75132 1472.130005 113.549812 1481.349976 119.049469 31229.060547 121.065163 2750.850098 123.04425 49501.128906 129.139221 2003.72998 136.075806 163369.640625 136.29248 1584.780029 147.044113 24903.589844 151.984009 2040.209961 152.858932 1423.380005 154.032013 1775.969971 158.044937 2358.639893 164.109116 1502.390015 165.054703 132798.15625 170.902573 1504.619995 182.081223 128100.023438 198.06073 1920.219971 200.03801 2835.439941 218.027954 1495.969971 218.047928 3347.98999 238.038971 2086.689941 339.240631 3378.929932 358.650299 1792.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296637 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296637 SCANS=12703 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016296639 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-15(11-9-10-13-20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XAAZRDWLRJSNDF-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296639 SCANS=12704 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016296641 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)17-11(6-4-5-7-15)13(19)16-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=REBJMBHMTAKUEM-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296641 SCANS=12705 51.633629 1229.329956 55.054951 1196.920044 58.065899 4288.109863 60.082569 1253.069946 66.427963 1349.180054 68.050323 1947.430054 70.065941 56477.339844 72.081589 13076.700195 74.024361 16935.800781 79.58474 1571.150024 82.411217 1378.900024 84.081444 25514.730469 88.039963 7855.149902 93.809029 1384.040039 98.060493 3211.23999 98.090851 3180.360107 98.096909 39217.328125 98.103363 2057.840088 100.112587 4459.5 102.055397 75202.617188 110.09684 17434.060547 114.055267 18420.230469 116.070923 87570.757812 127.086609 2683.050049 127.122993 2244.01001 130.08638 77614.53125 141.102249 5131.589844 142.086349 239614.46875 144.101959 130210.101562 153.102631 13410.879883 156.102112 2669.560059 158.118469 2067.01001 159.112885 2671.25 161.128937 7529.810059 187.144135 336993.03125 188.10733 3135.409912 197.072571 1895.969971 199.108047 1543.780029 199.14418 41720.46875 210.123932 4411.47998 213.123138 4873.569824 213.160324 8508.009766 225.102417 6124.319824 226.773621 1582.579956 242.128983 5711.950195 245.562012 1630.930054 256.166168 20150.369141 259.160339 5043.52002 268.10788 7950.25 273.014221 1529.430054 285.132172 2244.23999 302.207214 197256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016296643 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-threonine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=WITDSGPHEKZOLJ-WXHSDQCUSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296643 SCANS=12706 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016296645 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C19H24N2O4/c1-4-9-16(22)21-17(13(3)5-2)18(23)20-15(19(24)25)12-14-10-7-6-8-11-14/h6-8,10-11,13,15,17H,5,12H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t13-,15+,17-/m1/s1 INCHIAUX=IQIFVCRYVYFCLV-UKPHBRMFSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296645 SCANS=12707 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296647 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296647 SCANS=12708 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016296649 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-valine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H22N2O4/c1-4-8-15(21)19-14(11-13-9-6-5-7-10-13)17(22)20-16(12(2)3)18(23)24/h5-7,9-10,12,14,16H,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=UJPNTHCNNFDVIO-HOCLYGCPSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296649 SCANS=12709 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016296651 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-glutamate (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H22N2O7/c1-7(2)6-10(16-12(20)8(3)17)13(21)15-9(14(22)23)4-5-11(18)19/h7,9-10H,4-6H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t9-,10-/m0/s1 INCHIAUX=WHKUXDNGIMSACO-UWVGGRQHSA-L PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296651 SCANS=12710 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016296654 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296654 SCANS=12711 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016296656 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8+/m1/s1 INCHIAUX=DBHREVNAZAMSLK-ZGNIKFQOSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296656 SCANS=12712 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296658 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)16-11(4)14(19)17-13(15(20)21)10(3)6-2/h1,10-11,13H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=BPLBTPMUWRBXCS-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296658 SCANS=12713 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296660 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_200.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296660 SCANS=12714 65.321129 1050.890015 70.065933 50608.710938 86.060463 1923.410034 90.05513 2488.810059 92.552811 2779.620117 98.096909 8906.700195 112.25898 1297.719971 113.07135 46013.28125 113.07917 2970.389893 114.055412 28893.070312 115.087051 2730.830078 139.050201 7638.819824 141.065887 6015.890137 141.102112 2428.639893 142.086304 137599.53125 159.076187 1422.97998 173.84964 1177.780029 184.144516 1126.699951 185.091919 7933.410156 187.107437 3568.080078 202.081299 1618.890015 213.086914 3494.01001 224.169174 1224.819946 231.097443 17556.089844 232.542282 1266.819946 248.066772 3119.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296662 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C18H30N2O4/c1-6-9-10-11-14(21)19-15(12(4)7-2)17(22)20-16(18(23)24)13(5)8-3/h1,12-13,15-16H,7-11H2,2-5H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15-,16-/m0/s1 INCHIAUX=CNZGJLSYGGVXNR-SDADXPQNSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296662 SCANS=12715 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016296663 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)15-10(9(4)16)12(18)14-8(3)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=XSKRCFDZIUJHOM-UPBARMNASA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296663 SCANS=12716 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296665 PEPMASS=311.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-valine (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C16H26N2O4/c1-6-7-8-9-12(19)17-13(10(2)3)15(20)18-14(11(4)5)16(21)22/h1,10-11,13-14H,7-9H2,2-5H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m0/s1 INCHIAUX=YLGJIPJVTCKYMZ-KBPBESRZSA-N PUBMED=AP_200.mzML:scan:2225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296665 SCANS=12717 54.0481 1117.300049 56.638241 1320.719971 57.070801 10190.719727 60.75824 1153.160034 65.450867 1151.530029 85.065521 9418.610352 87.728493 1460.099976 91.05484 7650.47998 93.070488 16901.330078 95.04953 3229.02002 103.054588 9974.490234 116.05027 1506.390015 121.065071 281703.96875 135.044189 15311.120117 138.091446 26821.060547 149.096237 12953.19043 161.096054 21733.539062 165.055206 2657.860107 177.054794 2101.040039 182.081543 6722.620117 193.085983 70386.328125 193.103561 3646.810059 199.050125 7471.560059 210.112411 78806.796875 222.148743 11468.80957 227.081711 6043.600098 228.122452 2003.160034 250.179977 32103.550781 256.108185 1890.150024 266.13858 25311.609375 294.169861 226108.859375 311.165039 8243.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296667 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h4,9-10H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=PXFCIBOABCLBHB-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296667 SCANS=12718 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296669 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_200.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296669 SCANS=12719 65.321129 1050.890015 70.065933 50608.710938 86.060463 1923.410034 90.05513 2488.810059 92.552811 2779.620117 98.096909 8906.700195 112.25898 1297.719971 113.07135 46013.28125 113.07917 2970.389893 114.055412 28893.070312 115.087051 2730.830078 139.050201 7638.819824 141.065887 6015.890137 141.102112 2428.639893 142.086304 137599.53125 159.076187 1422.97998 173.84964 1177.780029 184.144516 1126.699951 185.091919 7933.410156 187.107437 3568.080078 202.081299 1618.890015 213.086914 3494.01001 224.169174 1224.819946 231.097443 17556.089844 232.542282 1266.819946 248.066772 3119.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296672 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)14-7-11(16)17/h5,8,10H,6-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-5+/t10-/m0/s1 INCHIAUX=KYFIDCNKXKWRSC-CYNRKNSPSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296672 SCANS=12720 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296674 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(15-10(16)6-7-20-4)12(17)14-9(3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=ZLFGPDUQVVLHRX-QXEWZRGKSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296674 SCANS=12721 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296676 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-CSMHCCOUSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296676 SCANS=12722 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296678 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(13(18)19)15-12(17)9(5)14-11(16)7(2)3/h8-10H,2,6H2,1,3-5H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=DCQQMVJUHAWSLS-GUBZILKMSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296678 SCANS=12723 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296680 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=HAJPXGRMBKMAOZ-IPILIZDMSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296680 SCANS=12724 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296683 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-4-5-11-16(22)21-17(13(2)3)18(23)20-15(19(24)25)12-14-9-7-6-8-10-14/h5-11,13,15,17H,4,12H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/b11-5+/t15-,17-/m0/s1 INCHIAUX=HKODUWCSCUTERK-KVYIFCTOSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296683 SCANS=12725 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296685 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-2-5-12(17)15-8-3-6-10(15)13(18)16-9-4-7-11(16)14(19)20/h10-11H,3-4,6-9H2,1H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=DWGJAGFKEFELET-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296685 SCANS=12726 50.591919 1040.209961 55.01881 2623.030029 56.641769 1439.209961 69.034393 2348.540039 80.948517 4440.77002 85.301201 1432.030029 89.764122 1327.01001 120.044296 1359.77002 120.080849 12379.160156 130.065125 1648.160034 132.044601 1652.189941 142.06517 1646.089966 144.080872 11420.879883 145.084061 19373.589844 146.023697 24995.699219 146.059677 6617.560059 146.59729 1224.459961 149.02301 1799.069946 156.044189 4731.169922 160.075851 3313.610107 162.054947 25311.970703 164.930161 3761.169922 166.086441 5680.410156 170.060028 6213.930176 174.055054 261448.3125 181.454346 1456.900024 188.070694 46064.609375 188.087738 2347.639893 216.065582 70438.546875 230.521942 1493.630005 234.076141 2087.370117 262.107422 11093.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016296687 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_200.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296687 SCANS=12727 71.086304 34638.871094 90.490967 1825.430054 91.054764 28683.210938 93.070396 74465.882812 95.049751 14081.230469 95.78006 1556.630005 97.734253 1497.25 99.080933 31375.509766 103.047752 2704.159912 103.054611 48826.589844 105.045174 3933.419922 116.10704 8712.370117 120.056992 1825.310059 121.065033 1148842.75 138.091354 114909.617188 138.099655 2306.77002 142.122864 5940.850098 144.138504 7176.160156 149.096191 52470.351562 165.054886 9929.240234 182.081512 21106.609375 193.085922 243651.28125 210.112335 273245.59375 228.123581 4465.060059 236.140121 2654.689941 236.164246 56907.621094 264.195557 131457.1875 280.153992 103026.84375 280.184845 4206.330078 283.199097 2035.23999 308.185364 759173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016296690 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+,15-/m1/s1 INCHIAUX=IWFRNNZHHJQTDR-VHDGCEQUSA-N PUBMED=AP_200.mzML:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296690 SCANS=12728 56.760288 1478.459961 58.549019 1289.329956 71.086311 85907.65625 72.751083 1620.199951 91.054764 23294.759766 93.070412 54673.75 95.049606 11043.959961 99.080887 24251.900391 103.054588 33494.710938 103.061043 2765.810059 105.0448 2560.48999 105.070427 2534.439941 116.10717 5792.569824 120.081123 3031.379883 121.065018 784568.1875 125.996246 1811.839966 138.0914 74112.0625 142.122238 3694.22998 144.138367 5195.939941 149.096176 39994.730469 165.054596 4992.649902 172.901749 1778.660034 172.916443 1688.349976 182.081268 11763.519531 193.085892 171853.625 197.564911 1804.589966 198.889084 1853.380005 210.112366 212074.828125 228.122147 4080.919922 236.164291 42969.308594 264.195648 89570.523438 276.398987 1725.390015 280.154083 81918.1875 299.583801 1978.609985 308.185364 731513.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016296692 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=WZSCAQRLNGDNHH-AAEUAGOBSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296692 SCANS=12729 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296694 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)13(18)16-12(9(2)3)14(19)17-8-6-7-11(17)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=WVGCQKDWLJNOGG-AMYKANGRSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296694 SCANS=12730 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296696 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)14-8-11(17)15-12(13(18)19)9(3)5-2/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b7-6+/t9-,12-/m0/s1 INCHIAUX=LBEMENSTQFJNRZ-NQSFLYKLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296696 SCANS=12731 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296698 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,18)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=MIAAKEAHUGKROO-OBGXAZDVSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296698 SCANS=12732 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296699 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-leucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H30N2O4/c1-6-8-9-10-15(21)20-16(13(5)7-2)17(22)19-14(18(23)24)11-12(3)4/h1,12-14,16H,7-11H2,2-5H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-,16-/m0/s1 INCHIAUX=ROAGBZXZWOMWEV-DZKIICNBSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296699 SCANS=12733 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016296702 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m1/s1 INCHIAUX=HMGXXVZYRUFBSB-HHPMHXJSSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296702 SCANS=12734 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296704 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296704 SCANS=12735 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296706 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=FJBGRWZKUFKCQY-NTZNESFSSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296706 SCANS=12736 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016296708 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296708 SCANS=12737 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016296710 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_200.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296710 SCANS=12738 65.321129 1050.890015 70.065933 50608.710938 86.060463 1923.410034 90.05513 2488.810059 92.552811 2779.620117 98.096909 8906.700195 112.25898 1297.719971 113.07135 46013.28125 113.07917 2970.389893 114.055412 28893.070312 115.087051 2730.830078 139.050201 7638.819824 141.065887 6015.890137 141.102112 2428.639893 142.086304 137599.53125 159.076187 1422.97998 173.84964 1177.780029 184.144516 1126.699951 185.091919 7933.410156 187.107437 3568.080078 202.081299 1618.890015 213.086914 3494.01001 224.169174 1224.819946 231.097443 17556.089844 232.542282 1266.819946 248.066772 3119.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296712 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)15-11(9(4)16)12(18)14-8(3)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=VVQPXVPGXXIAON-GCLMCXFESA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296712 SCANS=12739 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296714 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-10(3)13(19)17-11(14(20)21)6-4-5-7-15/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RXLCCLYVGWPDQZ-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296714 SCANS=12740 51.633629 1229.329956 55.054951 1196.920044 58.065899 4288.109863 60.082569 1253.069946 66.427963 1349.180054 68.050323 1947.430054 70.065941 56477.339844 72.081589 13076.700195 74.024361 16935.800781 79.58474 1571.150024 82.411217 1378.900024 84.081444 25514.730469 88.039963 7855.149902 93.809029 1384.040039 98.060493 3211.23999 98.090851 3180.360107 98.096909 39217.328125 98.103363 2057.840088 100.112587 4459.5 102.055397 75202.617188 110.09684 17434.060547 114.055267 18420.230469 116.070923 87570.757812 127.086609 2683.050049 127.122993 2244.01001 130.08638 77614.53125 141.102249 5131.589844 142.086349 239614.46875 144.101959 130210.101562 153.102631 13410.879883 156.102112 2669.560059 158.118469 2067.01001 159.112885 2671.25 161.128937 7529.810059 187.144135 336993.03125 188.10733 3135.409912 197.072571 1895.969971 199.108047 1543.780029 199.14418 41720.46875 210.123932 4411.47998 213.123138 4873.569824 213.160324 8508.009766 225.102417 6124.319824 226.773621 1582.579956 242.128983 5711.950195 245.562012 1630.930054 256.166168 20150.369141 259.160339 5043.52002 268.10788 7950.25 273.014221 1529.430054 285.132172 2244.23999 302.207214 197256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016296716 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-isoleucine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H24N2O4/c1-4-9-16(22)20-15(12-14-10-7-6-8-11-14)18(23)21-17(19(24)25)13(3)5-2/h6-8,10-11,13,15,17H,5,12H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,17-/m0/s1 INCHIAUX=SOQHMFRKLUPNPN-QRTARXTBSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296716 SCANS=12741 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296718 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-8(3)16/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KPGBFTSLWDTNOM-ABRBJEARSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296718 SCANS=12742 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296720 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296720 SCANS=12743 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296722 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_200.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296722 SCANS=12744 51.24073 1019.580017 51.704182 1144.560059 58.694229 1146.589966 82.535767 1329.180054 90.977341 9312.740234 91.579048 1090.25 99.293373 1370.130005 100.069778 2326.439941 100.076157 23272.009766 113.060043 1742.199951 120.338074 1284.949951 144.080902 3509.560059 147.520874 1481.880005 159.07692 2548.389893 160.075623 4249.02002 172.097366 1279.369995 181.372452 1196.73999 220.934631 1667.76001 243.13443 3464.360107 267.257812 1469.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016296724 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-valine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-4-5-11-16(22)20-15(12-14-9-7-6-8-10-14)18(23)21-17(13(2)3)19(24)25/h5-11,13,15,17H,4,12H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/b11-5+/t15-,17-/m0/s1 INCHIAUX=DZTRTQCHJRNRTM-KVYIFCTOSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296724 SCANS=12745 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296725 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)17(22)21-16(12(2)3)18(23)20-15(19(24)25)11-14-9-7-6-8-10-14/h5-10,12,15-16H,11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/b13-5+/t15-,16-/m0/s1 INCHIAUX=PRDDYNBHMPYVOE-RIKNHUIHSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296725 SCANS=12746 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296727 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296727 SCANS=12747 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016296729 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296729 SCANS=12748 56.766628 1094.939941 57.070782 2788.47998 67.055107 1520.76001 72.081833 3064.550049 80.177948 1327.170044 81.070518 1487.219971 90.977287 1945.170044 91.054771 3781.199951 93.070457 7336.27002 95.060989 6014.22998 95.085983 1693.550049 96.058144 2056.679932 96.064133 1920.439941 99.080528 2054.75 103.054619 4205.580078 105.070488 1953.359985 109.101509 2085.76001 112.08725 3127.360107 113.091087 2405.02002 119.085983 1522.030029 121.065071 98754.828125 122.068283 2453.060059 123.092163 3122.23999 124.095078 2675.820068 127.111961 2456.840088 131.085922 1980.790039 138.091492 10199.200195 145.100784 1666.550049 149.096146 6431.720215 156.830475 1630.72998 157.023514 1608.930054 167.080948 2730.189941 168.084991 2302.209961 169.104446 1741.609985 170.153488 11604.490234 184.107697 4656.879883 185.11142 3129.669922 187.180359 7599.97998 193.085907 22221.689453 210.112442 19114.580078 211.34549 1580.829956 217.159134 2138.379883 238.215988 8774.169922 255.24324 5069.839844 259.275299 1513.140015 264.19632 4841.649902 273.184448 2414.77002 292.226471 13195.929688 308.184357 9093.969727 308.250671 2231.780029 312.128906 1958.550049 312.327881 3458.320068 336.216431 84441.421875 353.139557 1976.089966 353.226624 3250.179932 353.263092 12075.769531 353.312561 4651.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016296731 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296731 SCANS=12749 51.648369 1247.839966 60.042439 1287.530029 63.541229 1341.569946 70.309303 1612.72998 71.086281 21013.460938 71.119652 1265.709961 72.77243 1553.550049 77.524918 1328.630005 80.948387 2094.75 83.896873 1327.030029 90.977074 2390.290039 91.054718 5090.080078 93.070389 11514.290039 97.16851 1502.189941 99.080887 6924.350098 103.054482 5719.509766 121.065048 185446.46875 132.955582 1595.680054 134.661163 1666.839966 138.091339 18033.119141 149.096008 8914.540039 168.836884 1482.349976 182.081482 3874.75 193.085983 40068.269531 200.072266 1609.420044 210.096878 867.929993 210.11232 48417.660156 236.164093 11199.950195 264.195526 24210.289062 280.15451 20620.179688 308.185333 206522.65625 353.227875 10373.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016296733 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296733 SCANS=12750 59.55727 1347.26001 71.086304 12838.129883 79.865189 1704.180054 80.948486 3184.340088 90.977226 5192.410156 91.054878 9779.580078 92.547447 3368.22998 93.07045 22417.550781 95.049667 4414.180176 99.080772 12854.80957 103.054642 13752.099609 104.698647 1965.170044 116.10746 3988.060059 120.08094 1741.140015 121.065041 443601.8125 138.09137 49262.75 142.122589 2335.25 144.13858 3903.929932 148.7034 1510.98999 149.096176 24119.630859 165.054901 3888.090088 181.712845 1993.160034 182.080719 10383.589844 193.085983 107348.34375 210.112381 131334.390625 221.522552 1658.680054 228.12355 1726.949951 236.164474 27203.109375 241.763199 1844.48999 264.195801 65280.769531 266.08139 5376.990234 279.534546 1618.050049 280.124695 3659.149902 280.154205 54557.339844 308.185394 482058.375 353.230896 16500.880859 374.801025 1874.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016296735 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=QNQSBDJHGOHZDH-PWSUYJOCSA-N PUBMED=AP_200.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296735 SCANS=12751 53.03952 29427.660156 63.936569 9481.160156 77.039093 56090.25 84.814613 9497.129883 91.054802 524231.25 93.070457 1238559.0 95.049637 191705.25 103.05468 721145.1875 105.045189 41852.269531 105.070503 33274.238281 107.049919 31155.490234 118.065353 29425.259766 119.049263 80811.273438 120.057037 13998.179688 121.065063 17377924.0 135.043777 69796.523438 136.076447 16682.740234 146.060074 320676.375 147.04451 74070.03125 147.080139 19431.150391 149.09613 915578.4375 163.06279 27398.740234 164.070541 7197000.5 165.054626 369014.34375 174.06665 11518.740234 174.090683 26881.0 192.101807 605972.6875 193.085953 1970850.0 201.958481 10391.910156 208.060425 1163066.5 226.071121 60514.96875 236.091644 11418059.0 238.143692 24696.490234 254.102158 48820.808594 282.133453 254336.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016296738 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296738 SCANS=12752 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016296740 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-3-13(2)18(23)21-11-7-10-16(21)17(22)20-15(19(24)25)12-14-8-5-4-6-9-14/h3-6,8-9,15-16H,7,10-12H2,1-2H3,(H,20,22)(H,24,25)/b13-3+/t15-,16-/m0/s1 INCHIAUX=FROAGEFIAZULCN-MQQFGPELSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296740 SCANS=12753 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296742 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11+,13-/m1/s1 INCHIAUX=VUYWGCKJUNIHEM-NTZNESFSSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296742 SCANS=12754 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296744 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296744 SCANS=12755 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296746 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=FJBGRWZKUFKCQY-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296746 SCANS=12756 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016296748 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)16-9-6-7-11(16)13(18)15-10(2)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=YIETYQMFWOXMPL-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296748 SCANS=12757 58.960831 1187.76001 63.55703 1194.630005 64.840942 1241.869995 67.15052 1065.189941 67.73745 1181.98999 68.025307 1254.189941 72.658943 1192.76001 84.96032 1507.719971 87.044487 9840.419922 90.977364 3343.169922 106.065323 1622.439941 115.039467 4207.649902 115.075821 5889.919922 118.065147 1640.030029 120.044518 11832.0 121.019341 1633.530029 121.065521 2500.169922 130.065277 25443.109375 133.050598 1705.569946 143.070389 38656.199219 144.080902 12263.700195 148.075684 53672.589844 158.048981 1255.329956 158.060104 36381.710938 162.091339 41609.25 172.075439 24229.689453 176.069946 1835.079956 190.069107 2540.899902 190.086304 50125.671875 200.07045 30705.830078 218.081192 84400.023438 234.961563 5173.439941 236.12764 1613.890015 246.112137 2138.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296749 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(13(19)20)15-12(18)9(4)14-11(17)6-8(3)16/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=XQWSGEUXTVWRCL-AGROOBSYSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296749 SCANS=12758 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296751 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)14-9(3)12(17)15-6-4-5-10(15)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KCAHBQRRGNYNAK-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296751 SCANS=12759 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296753 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-9(2)7-11(16)15-6-4-5-10(15)13(19)14-8-12(17)18/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=AKHGUEXVSFAAPY-AXDSSHIGSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296753 SCANS=12760 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296755 PEPMASS=435.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_D-isoleucine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C23H38N4O4/c1-4-6-7-8-9-10-11-12-13-20(28)27-21(17(3)5-2)22(29)26-19(23(30)31)14-18-15-24-16-25-18/h4,15-17,19,21H,1,5-14H2,2-3H3,(H,24,25)(H,26,29)(H,27,28)(H,30,31)/t17-,19+,21-/m1/s1 INCHIAUX=GXNPNBNMLUDBMF-SLYNCCJLSA-N PUBMED=AP_200.mzML:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296755 SCANS=12761 53.96032 1795.579956 70.962677 1462.869995 71.086128 1399.23999 87.299423 1659.22998 95.060768 11213.330078 96.06443 2220.300049 99.591492 1518.959961 101.98307 1495.319946 111.977577 1768.48999 112.087639 10368.299805 113.091141 2425.189941 121.065536 2051.340088 135.320404 1495.329956 144.080933 6288.040039 156.067535 1584.849976 181.122131 1958.969971 289.994476 1688.339966 294.395691 1690.420044 371.187561 3324.159912 435.299225 41760.261719 435.346436 1952.569946 435.413239 22469.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016296758 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296758 SCANS=12762 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016296760 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_glycine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)13-10(7(2)15)11(19)12-5-9(17)18/h7,10,15H,3-5H2,1-2H3,(H,12,19)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=RXGUQYCKGFEKHM-XCBNKYQSSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296760 SCANS=12763 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296762 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296762 SCANS=12764 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016296764 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296764 SCANS=12765 62.798439 1438.800049 65.195091 1539.449951 67.055031 1790.48999 71.904778 1534.050049 74.390373 1509.680054 83.085838 1689.180054 83.960953 1423.180054 84.045219 1925.660034 88.112694 5100.740234 93.070396 1924.209961 100.492577 1462.069946 103.054527 1752.0 106.409592 1590.859985 112.087013 1468.199951 121.065102 73149.59375 125.620934 2146.560059 130.049927 2979.080078 130.804733 1857.0 138.091385 22593.029297 146.023422 4791.620117 155.773132 1591.819946 156.138168 5967.569824 162.054779 8975.509766 174.055069 82665.140625 184.132996 5575.350098 188.034119 4929.629883 188.070602 9230.280273 190.08609 1773.97998 199.210144 1706.869995 202.070999 6230.350098 216.065399 24294.609375 220.081055 3270.97998 234.075333 1837.089966 262.10788 4349.259766 283.277618 1819.800049 303.169678 13450.919922 304.192017 2445.550049 304.226868 40869.839844 331.201019 2095.889893 349.198547 2374.350098 349.24585 46942.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016296766 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)21-17(13(3)4)18(23)20-15(19(24)25)11-14-8-6-5-7-9-14/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=PUEWZPDVRWAWJI-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296766 SCANS=12766 50.697979 1267.800049 53.876099 1244.349976 55.007309 1191.150024 60.709309 1217.5 73.617287 1560.800049 80.375031 1356.390015 91.055023 6815.009766 92.553993 2645.600098 93.070442 17160.970703 95.049843 3978.169922 103.054657 7691.080078 109.232277 1589.469971 112.076492 5027.450195 118.145866 1573.890015 120.058411 1714.23999 121.065033 155328.203125 149.09668 2538.889893 193.085861 8441.660156 194.18985 1832.119995 232.132828 8440.080078 254.499283 1476.410034 276.124298 1677.48999 304.154053 133949.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016296768 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296768 SCANS=12767 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296770 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=YFJHCEDITUBEBA-STQMWFEESA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296770 SCANS=12768 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016296772 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartic acid_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296772 SCANS=12769 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016296774 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296774 SCANS=12770 62.798439 1438.800049 65.195091 1539.449951 67.055031 1790.48999 71.904778 1534.050049 74.390373 1509.680054 83.085838 1689.180054 83.960953 1423.180054 84.045219 1925.660034 88.112694 5100.740234 93.070396 1924.209961 100.492577 1462.069946 103.054527 1752.0 106.409592 1590.859985 112.087013 1468.199951 121.065102 73149.59375 125.620934 2146.560059 130.049927 2979.080078 130.804733 1857.0 138.091385 22593.029297 146.023422 4791.620117 155.773132 1591.819946 156.138168 5967.569824 162.054779 8975.509766 174.055069 82665.140625 184.132996 5575.350098 188.034119 4929.629883 188.070602 9230.280273 190.08609 1773.97998 199.210144 1706.869995 202.070999 6230.350098 216.065399 24294.609375 220.081055 3270.97998 234.075333 1837.089966 262.10788 4349.259766 283.277618 1819.800049 303.169678 13450.919922 304.192017 2445.550049 304.226868 40869.839844 331.201019 2095.889893 349.198547 2374.350098 349.24585 46942.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016296776 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H28N2O4/c1-12(2)10-16(22)20-15(11-14-8-6-5-7-9-14)18(23)21-17(13(3)4)19(24)25/h5-9,12-13,15,17H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=XEZOWGHQDLGOMS-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296776 SCANS=12771 50.697979 1267.800049 53.876099 1244.349976 55.007309 1191.150024 60.709309 1217.5 73.617287 1560.800049 80.375031 1356.390015 91.055023 6815.009766 92.553993 2645.600098 93.070442 17160.970703 95.049843 3978.169922 103.054657 7691.080078 109.232277 1589.469971 112.076492 5027.450195 118.145866 1573.890015 120.058411 1714.23999 121.065033 155328.203125 149.09668 2538.889893 193.085861 8441.660156 194.18985 1832.119995 232.132828 8440.080078 254.499283 1476.410034 276.124298 1677.48999 304.154053 133949.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016296778 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-isoleucine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)16(19(24)25)21-18(23)15(20-17(22)12(2)3)11-14-9-7-6-8-10-14/h6-10,13,15-16H,2,5,11H2,1,3-4H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1 INCHIAUX=KLZIBJFKOPLNTM-BPUTZDHNSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296778 SCANS=12772 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296780 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296780 SCANS=12773 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016296782 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296782 SCANS=12774 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016296784 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=XHUKUCZMIGTURA-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296784 SCANS=12775 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016296786 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296786 SCANS=12776 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296788 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/b4-3+/t13-/m0/s1 INCHIAUX=BWDZBOVGGUBBJS-OOPCZODUSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296788 SCANS=12777 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016296790 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)13-8(6(3)15)10(17)12-7(4-14)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,18,19)/t6-,7+,8+/m1/s1 INCHIAUX=CNPFFOKBUSYVIJ-CSMHCCOUSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296790 SCANS=12778 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296792 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-5-10(4)14(19)17-8-6-7-11(17)13(18)16-12(9(2)3)15(20)21/h5,9,11-12H,6-8H2,1-4H3,(H,16,18)(H,20,21)/b10-5+/t11-,12-/m0/s1 INCHIAUX=ZPZFHIQCAUZPHP-AMYKANGRSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296792 SCANS=12779 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296794 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-15-12-11-13-17(22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=VMHBLVHCYMJWSF-AOIWGVFYSA-N PUBMED=AP_200.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296794 SCANS=12780 57.070629 2411.139893 59.11166 1406.160034 59.26202 1218.0 59.430382 1582.069946 63.54174 1313.930054 74.024307 2432.709961 94.754311 1603.829956 102.055138 6605.160156 113.071167 4828.560059 116.66729 1674.869995 119.085808 15384.669922 120.089088 6839.220215 127.111603 5497.529785 130.086273 7489.649902 134.990967 1679.599976 144.080566 2780.810059 155.117706 6170.910156 161.259842 1424.359985 171.388824 1628.329956 176.83493 1657.76001 184.169617 4590.120117 198.123886 48905.039062 198.141907 2724.689941 206.409912 1699.060059 244.16568 10871.30957 280.850098 1777.619995 281.2229 2839.669922 289.630005 1750.780029 290.20752 6360.189941 324.228058 32980.820312 370.27124 5762.169922 397.115845 1773.01001 416.314941 4309.080078 416.365814 5341.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296796 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-5(2)9(16)12-7(4-14)10(17)13-8(6(3)15)11(18)19/h6-8,14-15H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,18,19)/t6-,7-,8+/m1/s1 INCHIAUX=MOGIUYJUFSUNHH-PRJMDXOYSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296796 SCANS=12781 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296798 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=CJGBZMDYAUKOMG-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296798 SCANS=12782 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296800 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8+/m1/s1 INCHIAUX=FLVLGGYARNZQRQ-WEUVJMFPSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296800 SCANS=12783 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296801 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-leucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(13(18)19)15-12(17)9(3)14-11(16)5-6-20-4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=MZTZZCDWPOZVSO-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296801 SCANS=12784 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296803 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296803 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296803 SCANS=12785 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296805 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-serine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)17-12(8-11-6-4-3-5-7-11)15(21)18-13(9-19)16(22)23/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=KHJZUBZTVAOKRK-STQMWFEESA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296805 SCANS=12786 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016296807 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=JKSZDKWDWYAJQM-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296807 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296807 SCANS=12787 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296810 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)20-11(3)17(23)21-15(18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=DYQZZGCGQMDMMP-NHYWBVRUSA-N PUBMED=AP_200.mzML:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296810 SCANS=12788 69.070839 2554.929932 71.790901 1253.560059 74.991982 1393.170044 78.901398 1455.22998 89.039253 2107.820068 89.060081 9185.650391 96.626579 1640.650024 98.984428 3814.97998 112.075233 2078.379883 116.049217 2943.110107 128.049622 2996.409912 129.45903 1620.359985 133.085983 6913.759766 134.060272 1787.959961 140.085617 1360.26001 143.060135 4507.529785 144.044464 148551.21875 146.060181 11806.0 157.651031 1554.920044 161.046585 1753.719971 162.054947 6219.810059 171.055191 8934.75 174.055099 11007.599609 174.992508 2558.040039 177.111969 1654.589966 187.050156 30868.759766 199.050201 286352.59375 217.060562 9208.719727 232.363922 1694.810059 239.150314 1972.050049 239.176224 1492.52002 240.232315 3071.620117 241.234955 14028.910156 255.112686 39218.960938 272.138947 6866.970215 298.118561 73024.773438 302.621582 1605.829956 316.128204 3735.22998 327.201813 3724.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016296812 PEPMASS=328.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_glycine_L-tryptophan (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)19-10-16(22)20-14(17(23)24)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t14-/m0/s1 INCHIAUX=NIUBWVDOFOKKNN-AWEZNQCLSA-N PUBMED=AP_200.mzML:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296812 SCANS=12789 53.36953 1077.630005 53.888222 1188.660034 57.01622 1072.98999 60.64204 1308.619995 60.750488 1543.790039 79.063454 1258.040039 89.060631 1571.589966 89.163567 1264.890015 90.366173 1240.329956 98.15818 1462.290039 112.113083 1571.880005 130.064789 1819.790039 157.076248 18505.050781 160.075912 9210.490234 185.070663 18154.339844 185.085388 1510.810059 187.087082 1860.880005 209.073715 1727.680054 209.313812 1955.619995 213.066284 4223.0 220.102402 1516.130005 222.077911 1873.560059 223.087631 2366.600098 225.102203 16822.810547 233.095718 1590.48999 236.095917 3596.889893 236.117752 1449.910034 237.102295 22518.919922 237.125031 1771.900024 239.118942 3056.679932 248.118088 31685.910156 249.101578 14975.179688 253.097046 8774.05957 254.128586 19100.390625 264.114655 2747.919922 265.121155 7327.529785 266.128723 45558.429688 281.092773 8911.469727 292.109497 2560.689941 310.11853 77097.703125 328.128723 33520.980469 328.166779 2228.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016296813 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H24N2O4/c1-4-9-16(22)21-17(13(3)5-2)18(23)20-15(19(24)25)12-14-10-7-6-8-11-14/h6-8,10-11,13,15,17H,5,12H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t13-,15-,17-/m0/s1 INCHIAUX=IQIFVCRYVYFCLV-QRTARXTBSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296813 SCANS=12790 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296815 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-13(10(5)7-2)14(19)17-12(9(3)4)15(20)21/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=KNCRWSJEUJUKEB-KGYLQXTDSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296815 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296815 SCANS=12791 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296818 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_200.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296818 SCANS=12792 58.960831 1187.76001 63.55703 1194.630005 64.840942 1241.869995 67.15052 1065.189941 67.73745 1181.98999 68.025307 1254.189941 72.658943 1192.76001 84.96032 1507.719971 87.044487 9840.419922 90.977364 3343.169922 106.065323 1622.439941 115.039467 4207.649902 115.075821 5889.919922 118.065147 1640.030029 120.044518 11832.0 121.019341 1633.530029 121.065521 2500.169922 130.065277 25443.109375 133.050598 1705.569946 143.070389 38656.199219 144.080902 12263.700195 148.075684 53672.589844 158.048981 1255.329956 158.060104 36381.710938 162.091339 41609.25 172.075439 24229.689453 176.069946 1835.079956 190.069107 2540.899902 190.086304 50125.671875 200.07045 30705.830078 218.081192 84400.023438 234.961563 5173.439941 236.12764 1613.890015 246.112137 2138.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296820 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-proline (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)16-13(10(2)3)14(19)17-9-6-7-11(17)15(20)21/h4,10-11,13H,1,5-9H2,2-3H3,(H,16,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=RQAOFIAJZSZKTK-AAEUAGOBSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296820 SCANS=12793 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296821 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-12(2)10-15(20-17(22)13(3)4)18(23)21-16(19(24)25)11-14-8-6-5-7-9-14/h5-9,12,15-16H,3,10-11H2,1-2,4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=KZMSWIVVIQDUEJ-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296821 SCANS=12794 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296823 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-isoleucine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-8(2)11(13(18)19)15-12(17)9(3)14-10(16)6-7-20-4/h8-9,11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=GYRKHUMCHSSAOK-QXEWZRGKSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296823 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296823 SCANS=12795 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296825 PEPMASS=455.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-alanine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C26H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29)28-24(21(2)3)25(30)27-22(4)26(31)32/h21-22,24H,5-20H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/t22-,24-/m0/s1 INCHIAUX=SFNCGVPQWWDHEF-UPVQGACJSA-N PUBMED=AP_200.mzML:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296825 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296825 SCANS=12796 55.054878 1749.699951 67.054939 4836.879883 69.070663 14532.94043 72.081253 1804.459961 81.070663 11012.19043 83.086143 4642.069824 84.081596 2391.149902 86.09697 6335.52002 89.060211 3951.280029 90.295029 1793.050049 93.070503 2477.570068 95.085983 11708.950195 97.101334 2267.300049 100.076187 2346.120117 105.070152 2838.080078 107.085327 2897.030029 109.10157 6992.899902 109.266968 1593.23999 112.076134 32089.769531 121.101646 2527.76001 123.116966 4284.279785 129.102386 121675.953125 130.379135 1566.079956 131.590378 1629.25 133.085754 3402.600098 133.101181 2690.810059 135.116669 2880.26001 137.132568 2727.719971 144.080841 32690.710938 147.116959 3189.290039 149.132736 1960.160034 151.14798 1852.130005 161.107178 3538.860107 166.711899 1858.609985 175.14505 5618.459961 179.178299 1900.829956 194.364883 1788.949951 195.124008 2391.199951 197.128159 2199.060059 211.143829 3945.800049 225.159698 1832.810059 230.383743 2225.139893 239.175232 2819.300049 239.935425 2278.929932 240.232193 5351.890137 241.235016 7360.899902 242.239044 4704.990234 245.226776 4864.72998 253.192276 1916.219971 263.235992 4232.589844 284.176788 1953.23999 363.335083 4604.399902 365.356201 2682.139893 373.319641 3137.060059 391.331512 158439.15625 396.420685 12273.259766 455.276062 7700.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296827 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamate_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H22N2O7/c1-7(2)6-10(14(22)23)16-13(21)9(4-5-11(18)19)15-12(20)8(3)17/h7,9-10H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=ZPTKTGBAXCFDDM-UWVGGRQHSA-M PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296827 SCANS=12797 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016296829 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(15-11(16)8(3)4)12(17)14-9(5)13(18)19/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=KZIIOEMFSHHGPI-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296829 SCANS=12798 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296831 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h3-4,7-8,14-15H,2,5-6H2,1H3,(H,12,16)(H,13,17)(H,18,19)/b4-3+/t7-,8-/m0/s1 INCHIAUX=DBHREVNAZAMSLK-HENSLRDNSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296831 SCANS=12799 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296833 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h6-9,11H,5H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b7-6+/t9-,11-/m0/s1 INCHIAUX=ZNDKPZNMHCYSJW-BZGQNNPNSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296833 SCANS=12800 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296835 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-39(36(3)4)41(46)44-40(42(47)48)37(5)7-2/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39-,40-/m0/s1 INCHIAUX=GSAVLYXWCDZBGT-NJDVZMDPSA-N PUBMED=AP_200.mzML:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296835 SCANS=12801 58.772739 2044.819946 69.070763 2515.709961 72.04512 5241.160156 74.097092 10403.429688 81.070503 2434.459961 88.112602 2777.320068 92.546867 5721.850098 100.07618 22233.189453 142.122574 5967.100098 143.737427 1974.199951 154.98349 2164.459961 156.138351 3620.129883 156.398499 2187.860107 161.53241 2406.780029 170.154266 4312.220215 193.970871 2538.800049 308.295532 3971.429932 336.325714 130288.90625 350.342438 12472.5 438.463226 3772.709961 506.44458 2691.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016296837 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-5-9(4)12(17)14-7-11(16)15-10(13(18)19)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-5+/t10-/m0/s1 INCHIAUX=LELSYBGLYAQLHE-CYNRKNSPSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296837 SCANS=12802 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296839 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-threonine_L-valine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H24N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h1,9-10,12-13,18H,6-8H2,2-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=SPYRIRWVUCTJES-WXHSDQCUSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296839 SCANS=12803 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016296841 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296841 SCANS=12804 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016296843 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=AURBHCNAYSDFOI-JKSUJKDBSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296843 SCANS=12805 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016296845 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-isoleucine_L-leucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C18H30N2O4/c1-6-8-9-10-15(21)20-16(13(5)7-2)17(22)19-14(18(23)24)11-12(3)4/h1,12-14,16H,7-11H2,2-5H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14+,16-/m1/s1 INCHIAUX=ROAGBZXZWOMWEV-IJEWVQPXSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296845 SCANS=12806 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016296847 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-threonine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O6/c1-6(14)3-4-8(16)12-5-9(17)13-10(7(2)15)11(18)19/h7,10,15H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,10+/m1/s1 INCHIAUX=DFSXXDFRYRVYMC-XCBNKYQSSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296847 SCANS=12807 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296849 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296849 SCANS=12808 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016296851 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=QABNAVSIYSFGFD-IUCAKERBSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296851 SCANS=12809 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016296853 PEPMASS=396.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)25-12-7-10-19(25)21(27)24-18(22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=YVGRSIVWKQGZPE-OALUTQOASA-N PUBMED=AP_200.mzML:scan:2805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296853 SCANS=12810 53.89473 1172.98999 60.328091 1361.109985 76.229797 1525.109985 92.546661 3482.139893 109.672012 1456.349976 117.07032 5571.540039 121.056389 2514.389893 121.065048 42311.0 129.379974 1594.459961 132.080536 2867.909912 143.073074 3426.860107 144.080841 284266.4375 149.096237 2356.169922 161.1073 11241.620117 180.824921 1577.219971 187.086578 15291.049805 193.085892 28518.259766 210.112106 21597.509766 396.42041 3058.570068 END IONS BEGIN IONS TITLE=CCMSLIB00016296855 PEPMASS=418.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)25-12-7-10-19(25)21(27)24-18(22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,27)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=YVGRSIVWKQGZPE-OALUTQOASA-N PUBMED=AP_200.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296855 SCANS=12811 64.662804 1423.25 90.784622 1301.680054 194.952805 1677.839966 220.838364 1713.859985 232.093536 2916.050049 258.073883 4549.930176 267.128174 1825.030029 346.154022 2607.22998 418.173706 129658.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016296857 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=NWULUXSHFOYTKE-JSGCOSHPSA-N PUBMED=AP_200.mzML:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296857 SCANS=12812 51.064949 1367.430054 55.055069 3087.360107 59.181641 1099.290039 59.35767 1346.089966 60.865688 1471.800049 78.563217 1283.939941 83.049843 1451.599976 91.054733 13162.400391 93.070389 31454.869141 95.049606 6059.649902 98.17263 1387.939941 100.076241 14970.75 103.054619 20653.75 104.404694 1559.839966 105.045067 2182.459961 107.928627 1426.23999 120.080887 1984.829956 121.065048 407261.40625 130.311707 1420.180054 138.091476 12926.719727 146.059799 2080.830078 149.096146 18673.779297 164.070282 22626.150391 165.054581 2483.340088 166.139862 1635.050049 182.080948 1762.439941 193.085983 55183.460938 208.060455 3163.580078 210.093262 2994.909912 210.112396 39438.289062 220.132935 36929.960938 236.091782 4877.529785 236.390121 1524.170044 248.164215 24560.210938 264.122162 12451.530273 292.154114 315310.75 296.085358 1698.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016296859 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_200.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296859 SCANS=12813 65.321129 1050.890015 70.065933 50608.710938 86.060463 1923.410034 90.05513 2488.810059 92.552811 2779.620117 98.096909 8906.700195 112.25898 1297.719971 113.07135 46013.28125 113.07917 2970.389893 114.055412 28893.070312 115.087051 2730.830078 139.050201 7638.819824 141.065887 6015.890137 141.102112 2428.639893 142.086304 137599.53125 159.076187 1422.97998 173.84964 1177.780029 184.144516 1126.699951 185.091919 7933.410156 187.107437 3568.080078 202.081299 1618.890015 213.086914 3494.01001 224.169174 1224.819946 231.097443 17556.089844 232.542282 1266.819946 248.066772 3119.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296861 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296861 SCANS=12814 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296863 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)18-13(16(23)17-10-15(21)22)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NWBYEMIOUSKEEY-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296863 SCANS=12815 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016296865 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296865 SCANS=12816 56.766628 1094.939941 57.070782 2788.47998 67.055107 1520.76001 72.081833 3064.550049 80.177948 1327.170044 81.070518 1487.219971 90.977287 1945.170044 91.054771 3781.199951 93.070457 7336.27002 95.060989 6014.22998 95.085983 1693.550049 96.058144 2056.679932 96.064133 1920.439941 99.080528 2054.75 103.054619 4205.580078 105.070488 1953.359985 109.101509 2085.76001 112.08725 3127.360107 113.091087 2405.02002 119.085983 1522.030029 121.065071 98754.828125 122.068283 2453.060059 123.092163 3122.23999 124.095078 2675.820068 127.111961 2456.840088 131.085922 1980.790039 138.091492 10199.200195 145.100784 1666.550049 149.096146 6431.720215 156.830475 1630.72998 157.023514 1608.930054 167.080948 2730.189941 168.084991 2302.209961 169.104446 1741.609985 170.153488 11604.490234 184.107697 4656.879883 185.11142 3129.669922 187.180359 7599.97998 193.085907 22221.689453 210.112442 19114.580078 211.34549 1580.829956 217.159134 2138.379883 238.215988 8774.169922 255.24324 5069.839844 259.275299 1513.140015 264.19632 4841.649902 273.184448 2414.77002 292.226471 13195.929688 308.184357 9093.969727 308.250671 2231.780029 312.128906 1958.550049 312.327881 3458.320068 336.216431 84441.421875 353.139557 1976.089966 353.226624 3250.179932 353.263092 12075.769531 353.312561 4651.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016296867 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296867 SCANS=12817 51.648369 1247.839966 60.042439 1287.530029 63.541229 1341.569946 70.309303 1612.72998 71.086281 21013.460938 71.119652 1265.709961 72.77243 1553.550049 77.524918 1328.630005 80.948387 2094.75 83.896873 1327.030029 90.977074 2390.290039 91.054718 5090.080078 93.070389 11514.290039 97.16851 1502.189941 99.080887 6924.350098 103.054482 5719.509766 121.065048 185446.46875 132.955582 1595.680054 134.661163 1666.839966 138.091339 18033.119141 149.096008 8914.540039 168.836884 1482.349976 182.081482 3874.75 193.085983 40068.269531 200.072266 1609.420044 210.096878 867.929993 210.11232 48417.660156 236.164093 11199.950195 264.195526 24210.289062 280.15451 20620.179688 308.185333 206522.65625 353.227875 10373.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016296869 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296869 SCANS=12818 59.55727 1347.26001 71.086304 12838.129883 79.865189 1704.180054 80.948486 3184.340088 90.977226 5192.410156 91.054878 9779.580078 92.547447 3368.22998 93.07045 22417.550781 95.049667 4414.180176 99.080772 12854.80957 103.054642 13752.099609 104.698647 1965.170044 116.10746 3988.060059 120.08094 1741.140015 121.065041 443601.8125 138.09137 49262.75 142.122589 2335.25 144.13858 3903.929932 148.7034 1510.98999 149.096176 24119.630859 165.054901 3888.090088 181.712845 1993.160034 182.080719 10383.589844 193.085983 107348.34375 210.112381 131334.390625 221.522552 1658.680054 228.12355 1726.949951 236.164474 27203.109375 241.763199 1844.48999 264.195801 65280.769531 266.08139 5376.990234 279.534546 1618.050049 280.124695 3659.149902 280.154205 54557.339844 308.185394 482058.375 353.230896 16500.880859 374.801025 1874.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016296871 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)17-13(10(4)5)14(19)16-11(15(20)21)8-9(2)3/h9-11,13H,8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=MNXIAIANTIBMHA-AAEUAGOBSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296871 SCANS=12819 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296873 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296873 SCANS=12820 71.626404 1464.619995 76.514526 1417.51001 81.851547 1375.209961 84.08139 2779.26001 86.096893 2660.26001 91.054779 13069.480469 92.546333 1341.280029 95.049667 4877.080078 99.044144 1807.869995 103.75132 1472.130005 113.549812 1481.349976 119.049469 31229.060547 121.065163 2750.850098 123.04425 49501.128906 129.139221 2003.72998 136.075806 163369.640625 136.29248 1584.780029 147.044113 24903.589844 151.984009 2040.209961 152.858932 1423.380005 154.032013 1775.969971 158.044937 2358.639893 164.109116 1502.390015 165.054703 132798.15625 170.902573 1504.619995 182.081223 128100.023438 198.06073 1920.219971 200.03801 2835.439941 218.027954 1495.969971 218.047928 3347.98999 238.038971 2086.689941 339.240631 3378.929932 358.650299 1792.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296875 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296875 SCANS=12821 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296877 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-10(2)14(20)18-13(9-19)15(21)17-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,12-13,19H,1,8-9H2,2H3,(H,17,21)(H,18,20)(H,22,23)/t12-,13+/m0/s1 INCHIAUX=YFJHCEDITUBEBA-QWHCGFSZSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296877 SCANS=12822 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016296880 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H24N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h1,11-12,14H,5-10H2,2-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=WOXQKEQGEJJILC-JSGCOSHPSA-N PUBMED=AP_200.mzML:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296880 SCANS=12823 51.064949 1367.430054 55.055069 3087.360107 59.181641 1099.290039 59.35767 1346.089966 60.865688 1471.800049 78.563217 1283.939941 83.049843 1451.599976 91.054733 13162.400391 93.070389 31454.869141 95.049606 6059.649902 98.17263 1387.939941 100.076241 14970.75 103.054619 20653.75 104.404694 1559.839966 105.045067 2182.459961 107.928627 1426.23999 120.080887 1984.829956 121.065048 407261.40625 130.311707 1420.180054 138.091476 12926.719727 146.059799 2080.830078 149.096146 18673.779297 164.070282 22626.150391 165.054581 2483.340088 166.139862 1635.050049 182.080948 1762.439941 193.085983 55183.460938 208.060455 3163.580078 210.093262 2994.909912 210.112396 39438.289062 220.132935 36929.960938 236.091782 4877.529785 236.390121 1524.170044 248.164215 24560.210938 264.122162 12451.530273 292.154114 315310.75 296.085358 1698.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016296882 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)14-8(2)12(18)15-11(9(3)16)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=CSTBWWIQKJHCCR-NGZCFLSTSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296882 SCANS=12824 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296884 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296884 SCANS=12825 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016296886 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-16(14-23)18(25)22-15(19(26)27)11-9-10-13-20/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=AURBHCNAYSDFOI-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296886 SCANS=12826 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016296888 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)16(21-17(22)12(2)3)18(23)20-15(19(24)25)11-14-9-7-6-8-10-14/h6-10,13,15-16H,2,5,11H2,1,3-4H3,(H,20,23)(H,21,22)(H,24,25)/t13-,15-,16-/m0/s1 INCHIAUX=DCOGLUIKCQEOLI-BPUTZDHNSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296888 SCANS=12827 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296890 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(13-10(17)7(3)16)11(18)14-9(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t8-,9-/m0/s1 INCHIAUX=CQMCMPHRTBFXFS-IUCAKERBSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296890 SCANS=12828 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016296892 PEPMASS=399.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H26N2O5/c1-15(25)12-20(26)23-18(13-16-8-4-2-5-9-16)21(27)24-19(22(28)29)14-17-10-6-3-7-11-17/h2-11,15,18-19,25H,12-14H2,1H3,(H,23,26)(H,24,27)(H,28,29)/t15?,18-,19-/m0/s1 INCHIAUX=LDOAIZQNMOZDKB-IROOXBOJSA-N PUBMED=AP_200.mzML:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296892 SCANS=12829 84.31675 1349.48999 93.070168 3514.189941 103.054764 3082.610107 113.573822 1528.439941 114.055473 2115.340088 120.044678 5866.370117 121.056374 3763.48999 121.065063 69971.507812 130.065018 8298.040039 140.070587 2585.98999 148.075638 15232.769531 148.86409 1613.420044 149.096024 6789.25 162.091431 12893.780273 190.086304 21609.849609 193.086212 2875.699951 234.112061 6634.0 237.740524 1621.119995 278.102173 18013.890625 278.13855 4941.029785 306.133667 25515.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016296894 PEPMASS=435.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-leucine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C23H38N4O4/c1-4-5-6-7-8-9-10-11-12-21(28)26-19(13-17(2)3)22(29)27-20(23(30)31)14-18-15-24-16-25-18/h4,15-17,19-20H,1,5-14H2,2-3H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=VVJRSDCQSNXTQR-PMACEKPBSA-N PUBMED=AP_200.mzML:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296894 SCANS=12830 53.96032 1795.579956 70.962677 1462.869995 71.086128 1399.23999 87.299423 1659.22998 95.060768 11213.330078 96.06443 2220.300049 99.591492 1518.959961 101.98307 1495.319946 111.977577 1768.48999 112.087639 10368.299805 113.091141 2425.189941 121.065536 2051.340088 135.320404 1495.329956 144.080933 6288.040039 156.067535 1584.849976 181.122131 1958.969971 289.994476 1688.339966 294.395691 1690.420044 371.187561 3324.159912 435.299225 41760.261719 435.346436 1952.569946 435.413239 22469.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016296896 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-7(2)6-10(13(18)19)15-12(17)9(5)14-11(16)8(3)4/h7,9-10H,3,6H2,1-2,4-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=OXQUBZCUDNAYTL-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296896 SCANS=12831 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296898 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-isoleucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-8-11(18)16-12(9(3)4)14(19)17-13(15(20)21)10(5)7-2/h9-10,12-13H,7H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=NWRGXXZBBIHOHH-DRZSPHRISA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296898 SCANS=12832 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296900 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)44-40(37(4)5)41(46)43-38(42(47)48)35-36(2)3/h36-38,40H,6-35H2,1-5H3,(H,43,46)(H,44,45)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=BJDBBIKQCAZLEQ-HHDOLNPSSA-N PUBMED=AP_200.mzML:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296900 SCANS=12833 58.772739 2044.819946 69.070763 2515.709961 72.04512 5241.160156 74.097092 10403.429688 81.070503 2434.459961 88.112602 2777.320068 92.546867 5721.850098 100.07618 22233.189453 142.122574 5967.100098 143.737427 1974.199951 154.98349 2164.459961 156.138351 3620.129883 156.398499 2187.860107 161.53241 2406.780029 170.154266 4312.220215 193.970871 2538.800049 308.295532 3971.429932 336.325714 130288.90625 350.342438 12472.5 438.463226 3772.709961 506.44458 2691.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016296902 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296902 SCANS=12834 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016296904 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-isoleucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(18)19)15-10(16)7-14-12(17)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/b9-6+/t8-,11-/m0/s1 INCHIAUX=ZTCKBZIQCAPQTA-QLTSPCSMSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296904 SCANS=12835 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296906 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c1-8(19)13(21)17-12(7-18)14(22)16-11(15(23)24)6-9-2-4-10(20)5-3-9/h2-5,11-12,18,20H,6-7H2,1H3,(H,16,22)(H,17,21)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=DOSPJHKVNIAXNL-NWDGAFQWSA-N PUBMED=AP_200.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296906 SCANS=12836 71.626404 1464.619995 76.514526 1417.51001 81.851547 1375.209961 84.08139 2779.26001 86.096893 2660.26001 91.054779 13069.480469 92.546333 1341.280029 95.049667 4877.080078 99.044144 1807.869995 103.75132 1472.130005 113.549812 1481.349976 119.049469 31229.060547 121.065163 2750.850098 123.04425 49501.128906 129.139221 2003.72998 136.075806 163369.640625 136.29248 1584.780029 147.044113 24903.589844 151.984009 2040.209961 152.858932 1423.380005 154.032013 1775.969971 158.044937 2358.639893 164.109116 1502.390015 165.054703 132798.15625 170.902573 1504.619995 182.081223 128100.023438 198.06073 1920.219971 200.03801 2835.439941 218.027954 1495.969971 218.047928 3347.98999 238.038971 2086.689941 339.240631 3378.929932 358.650299 1792.849976 END IONS BEGIN IONS TITLE=CCMSLIB00016296908 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-phenylalanine_L-leucine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-4-8-17(22)20-15(12-14-9-6-5-7-10-14)18(23)21-16(19(24)25)11-13(2)3/h5-7,9-10,13,15-16H,11-12H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=NBVUCJARNNXBQJ-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296908 SCANS=12837 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296910 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-proline (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m0/s1 INCHIAUX=WFPJTCICXPTVCD-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296910 SCANS=12838 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296912 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_glycine_L-proline (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-7-8-9-12-16(21)19-14-17(22)20-13-10-11-15(20)18(23)24/h2,15H,1,3-14H2,(H,19,21)(H,23,24)/t15-/m0/s1 INCHIAUX=UHENFOBHSQBMFE-HNNXBMFYSA-N PUBMED=AP_200.mzML:scan:2841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296912 SCANS=12839 52.269642 1085.599976 52.35873 1251.469971 52.778759 1345.430054 55.915989 1174.550049 59.261021 1317.880005 65.783447 1480.420044 71.086212 2010.969971 92.06955 1452.579956 93.070282 3748.060059 99.080597 1395.699951 116.802818 1584.880005 121.065033 66759.679688 134.131943 1542.130005 138.091156 6869.669922 149.096756 2769.52002 150.795654 1575.680054 156.649811 1521.410034 193.086304 14009.740234 210.112488 18263.839844 236.164536 4328.910156 264.195496 8284.360352 267.461334 1516.560059 280.154083 7594.560059 308.185608 66181.453125 313.710693 1616.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296914 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-3-4-5-8-12(17)15-10(2)13(18)16-9-6-7-11(16)14(19)20/h1,10-11H,4-9H2,2H3,(H,15,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=NPTWPWLXKIFJGE-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296914 SCANS=12840 58.960831 1187.76001 63.55703 1194.630005 64.840942 1241.869995 67.15052 1065.189941 67.73745 1181.98999 68.025307 1254.189941 72.658943 1192.76001 84.96032 1507.719971 87.044487 9840.419922 90.977364 3343.169922 106.065323 1622.439941 115.039467 4207.649902 115.075821 5889.919922 118.065147 1640.030029 120.044518 11832.0 121.019341 1633.530029 121.065521 2500.169922 130.065277 25443.109375 133.050598 1705.569946 143.070389 38656.199219 144.080902 12263.700195 148.075684 53672.589844 158.048981 1255.329956 158.060104 36381.710938 162.091339 41609.25 172.075439 24229.689453 176.069946 1835.079956 190.069107 2540.899902 190.086304 50125.671875 200.07045 30705.830078 218.081192 84400.023438 234.961563 5173.439941 236.12764 1613.890015 246.112137 2138.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296916 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-2-3-4-9(16)12-7(5-14)10(17)13-8(6-15)11(18)19/h2,7-8,14-15H,1,3-6H2,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=CJGBZMDYAUKOMG-SFYZADRCSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296916 SCANS=12841 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016296918 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-proline (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)20-15(12-14-7-4-3-5-8-14)18(23)21-10-6-9-16(21)19(24)25/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=PWFSLPPBARNPEB-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296918 SCANS=12842 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296920 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)23-17(13-11-12-15-22)20(27)24-19(16(2)25)21(28)29/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=LSVONOWWCLTFLV-AOIWGVFYSA-N PUBMED=AP_200.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296920 SCANS=12843 57.070629 2411.139893 59.11166 1406.160034 59.26202 1218.0 59.430382 1582.069946 63.54174 1313.930054 74.024307 2432.709961 94.754311 1603.829956 102.055138 6605.160156 113.071167 4828.560059 116.66729 1674.869995 119.085808 15384.669922 120.089088 6839.220215 127.111603 5497.529785 130.086273 7489.649902 134.990967 1679.599976 144.080566 2780.810059 155.117706 6170.910156 161.259842 1424.359985 171.388824 1628.329956 176.83493 1657.76001 184.169617 4590.120117 198.123886 48905.039062 198.141907 2724.689941 206.409912 1699.060059 244.16568 10871.30957 280.850098 1777.619995 281.2229 2839.669922 289.630005 1750.780029 290.20752 6360.189941 324.228058 32980.820312 370.27124 5762.169922 397.115845 1773.01001 416.314941 4309.080078 416.365814 5341.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296922 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-6(2)4-8(12(19)20)13-11(18)9(5-15)14-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t8-,9+/m0/s1 INCHIAUX=QABNAVSIYSFGFD-DTWKUNHWSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296922 SCANS=12844 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016296924 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296924 SCANS=12845 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016296926 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)21-13-10-9-11-15(20)18(25)22-16(14-23)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=BQNBWUFGHLLMPZ-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296926 SCANS=12846 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016296928 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-proline_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-2-3-11-17(22)21-12-7-10-16(21)18(23)20-15(19(24)25)13-14-8-5-4-6-9-14/h2,4-6,8-9,15-16H,1,3,7,10-13H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=UYBIDHWNNKJVAS-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296928 SCANS=12847 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016296930 PEPMASS=455.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-alanine_L-valine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C26H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29)27-22(4)25(30)28-24(21(2)3)26(31)32/h21-22,24H,5-20H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)/t22-,24-/m0/s1 INCHIAUX=IFMGUZMFEDVSBE-UPVQGACJSA-N PUBMED=AP_200.mzML:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296930 SCANS=12848 55.054878 1749.699951 67.054939 4836.879883 69.070663 14532.94043 72.081253 1804.459961 81.070663 11012.19043 83.086143 4642.069824 84.081596 2391.149902 86.09697 6335.52002 89.060211 3951.280029 90.295029 1793.050049 93.070503 2477.570068 95.085983 11708.950195 97.101334 2267.300049 100.076187 2346.120117 105.070152 2838.080078 107.085327 2897.030029 109.10157 6992.899902 109.266968 1593.23999 112.076134 32089.769531 121.101646 2527.76001 123.116966 4284.279785 129.102386 121675.953125 130.379135 1566.079956 131.590378 1629.25 133.085754 3402.600098 133.101181 2690.810059 135.116669 2880.26001 137.132568 2727.719971 144.080841 32690.710938 147.116959 3189.290039 149.132736 1960.160034 151.14798 1852.130005 161.107178 3538.860107 166.711899 1858.609985 175.14505 5618.459961 179.178299 1900.829956 194.364883 1788.949951 195.124008 2391.199951 197.128159 2199.060059 211.143829 3945.800049 225.159698 1832.810059 230.383743 2225.139893 239.175232 2819.300049 239.935425 2278.929932 240.232193 5351.890137 241.235016 7360.899902 242.239044 4704.990234 245.226776 4864.72998 253.192276 1916.219971 263.235992 4232.589844 284.176788 1953.23999 363.335083 4604.399902 365.356201 2682.139893 373.319641 3137.060059 391.331512 158439.15625 396.420685 12273.259766 455.276062 7700.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296932 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296932 SCANS=12849 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296934 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-11(19)7-8-14(20)17-10-15(21)18-13(16(22)23)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=RBLORJWCQOFHMW-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296934 SCANS=12850 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016296936 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296936 SCANS=12851 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016296938 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h1,5,7-10,13,15H,4,6,11-12H2,2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RTLVPVCBICGTAL-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296938 SCANS=12852 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016296940 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)17-12(9-10(2)3)14(19)16-11(4)15(20)21/h1,10-12H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=XFYHXFHBYXFZJY-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296940 SCANS=12853 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296942 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-phenylalanine_glycine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)21-16(19(25)20-14-18(23)24)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t16-/m0/s1 INCHIAUX=VCMDJQPNZSOWKO-INIZCTEOSA-N PUBMED=AP_200.mzML:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296942 SCANS=12854 62.798439 1438.800049 65.195091 1539.449951 67.055031 1790.48999 71.904778 1534.050049 74.390373 1509.680054 83.085838 1689.180054 83.960953 1423.180054 84.045219 1925.660034 88.112694 5100.740234 93.070396 1924.209961 100.492577 1462.069946 103.054527 1752.0 106.409592 1590.859985 112.087013 1468.199951 121.065102 73149.59375 125.620934 2146.560059 130.049927 2979.080078 130.804733 1857.0 138.091385 22593.029297 146.023422 4791.620117 155.773132 1591.819946 156.138168 5967.569824 162.054779 8975.509766 174.055069 82665.140625 184.132996 5575.350098 188.034119 4929.629883 188.070602 9230.280273 190.08609 1773.97998 199.210144 1706.869995 202.070999 6230.350098 216.065399 24294.609375 220.081055 3270.97998 234.075333 1837.089966 262.10788 4349.259766 283.277618 1819.800049 303.169678 13450.919922 304.192017 2445.550049 304.226868 40869.839844 331.201019 2095.889893 349.198547 2374.350098 349.24585 46942.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016296944 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296944 SCANS=12855 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296946 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-3-10(2)15(21)17-9-14(20)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h3-7,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/b10-3+/t13-/m0/s1 INCHIAUX=PVCJSTDRVBTFSP-DQPCJIFYSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296946 SCANS=12856 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016296947 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-6(15)9(16)12-7(5-14)10(17)13-4-2-3-8(13)11(18)19/h7-8,14H,2-5H2,1H3,(H,12,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=DJNAYSUAWSFSIZ-SFYZADRCSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296947 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296947 SCANS=12857 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016296949 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296949 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296949 SCANS=12858 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296951 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296951 SCANS=12859 51.24073 1019.580017 51.704182 1144.560059 58.694229 1146.589966 82.535767 1329.180054 90.977341 9312.740234 91.579048 1090.25 99.293373 1370.130005 100.069778 2326.439941 100.076157 23272.009766 113.060043 1742.199951 120.338074 1284.949951 144.080902 3509.560059 147.520874 1481.880005 159.07692 2548.389893 160.075623 4249.02002 172.097366 1279.369995 181.372452 1196.73999 220.934631 1667.76001 243.13443 3464.360107 267.257812 1469.920044 END IONS BEGIN IONS TITLE=CCMSLIB00016296954 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C42H82N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-39(45)43-38(35-36(2)3)41(46)44-40(37(4)5)42(47)48/h36-38,40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t38-,40-/m0/s1 INCHIAUX=ZUIAFIFTTYOXKU-HHDOLNPSSA-N PUBMED=AP_200.mzML:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296954 SCANS=12860 58.772739 2044.819946 69.070763 2515.709961 72.04512 5241.160156 74.097092 10403.429688 81.070503 2434.459961 88.112602 2777.320068 92.546867 5721.850098 100.07618 22233.189453 142.122574 5967.100098 143.737427 1974.199951 154.98349 2164.459961 156.138351 3620.129883 156.398499 2187.860107 161.53241 2406.780029 170.154266 4312.220215 193.970871 2538.800049 308.295532 3971.429932 336.325714 130288.90625 350.342438 12472.5 438.463226 3772.709961 506.44458 2691.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016296956 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b7-6+/t9-,12-/m0/s1 INCHIAUX=HMGXXVZYRUFBSB-NQSFLYKLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296956 SCANS=12861 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296958 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-4-6-7-10(16)15-12(9(3)5-2)13(19)14-8-11(17)18/h4,9,12H,1,5-8H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=AARGCVUDROPONI-BXKDBHETSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296958 SCANS=12862 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016296960 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296960 SCANS=12863 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296962 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296962 SCANS=12864 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016296964 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-8(5-20)10(17)13-7(4-14)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=DLLXKAXHMQLKAS-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296964 SCANS=12865 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016296965 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296965 SCANS=12866 71.086304 34638.871094 90.490967 1825.430054 91.054764 28683.210938 93.070396 74465.882812 95.049751 14081.230469 95.78006 1556.630005 97.734253 1497.25 99.080933 31375.509766 103.047752 2704.159912 103.054611 48826.589844 105.045174 3933.419922 116.10704 8712.370117 120.056992 1825.310059 121.065033 1148842.75 138.091354 114909.617188 138.099655 2306.77002 142.122864 5940.850098 144.138504 7176.160156 149.096191 52470.351562 165.054886 9929.240234 182.081512 21106.609375 193.085922 243651.28125 210.112335 273245.59375 228.123581 4465.060059 236.140121 2654.689941 236.164246 56907.621094 264.195557 131457.1875 280.153992 103026.84375 280.184845 4206.330078 283.199097 2035.23999 308.185364 759173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016296968 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)19-15(12(4)5)16(21)18-13(17(22)23)10-11(2)3/h1,11-13,15H,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=FFQBGLZHXGYQQB-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296968 SCANS=12867 56.760288 1478.459961 58.549019 1289.329956 71.086311 85907.65625 72.751083 1620.199951 91.054764 23294.759766 93.070412 54673.75 95.049606 11043.959961 99.080887 24251.900391 103.054588 33494.710938 103.061043 2765.810059 105.0448 2560.48999 105.070427 2534.439941 116.10717 5792.569824 120.081123 3031.379883 121.065018 784568.1875 125.996246 1811.839966 138.0914 74112.0625 142.122238 3694.22998 144.138367 5195.939941 149.096176 39994.730469 165.054596 4992.649902 172.901749 1778.660034 172.916443 1688.349976 182.081268 11763.519531 193.085892 171853.625 197.564911 1804.589966 198.889084 1853.380005 210.112366 212074.828125 228.122147 4080.919922 236.164291 42969.308594 264.195648 89570.523438 276.398987 1725.390015 280.154083 81918.1875 299.583801 1978.609985 308.185364 731513.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016296970 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296970 SCANS=12868 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016296972 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)17-10(3)15(21)18-13(16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=BVHIXPDHLHECBN-GWCFXTLKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296972 SCANS=12869 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016296974 PEPMASS=435.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-histidine_L-leucine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C23H38N4O4/c1-4-5-6-7-8-9-10-11-12-21(28)26-19(14-18-15-24-16-25-18)22(29)27-20(23(30)31)13-17(2)3/h4,15-17,19-20H,1,5-14H2,2-3H3,(H,24,25)(H,26,28)(H,27,29)(H,30,31)/t19-,20-/m0/s1 INCHIAUX=SWGIKNXOTCCKSC-PMACEKPBSA-N PUBMED=AP_200.mzML:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296974 SCANS=12870 53.96032 1795.579956 70.962677 1462.869995 71.086128 1399.23999 87.299423 1659.22998 95.060768 11213.330078 96.06443 2220.300049 99.591492 1518.959961 101.98307 1495.319946 111.977577 1768.48999 112.087639 10368.299805 113.091141 2425.189941 121.065536 2051.340088 135.320404 1495.329956 144.080933 6288.040039 156.067535 1584.849976 181.122131 1958.969971 289.994476 1688.339966 294.395691 1690.420044 371.187561 3324.159912 435.299225 41760.261719 435.346436 1952.569946 435.413239 22469.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016296976 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_200.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296976 SCANS=12871 52.7085 1268.890015 53.039509 1653.469971 56.686111 1273.540039 59.397289 1147.900024 67.055077 1779.51001 69.07058 1509.459961 73.212936 1263.5 75.74292 1433.329956 81.025177 1639.26001 89.143578 1324.949951 89.188507 1506.5 91.054802 28434.050781 92.547218 3608.280029 93.070457 63864.859375 95.049767 15840.620117 97.032753 1443.439941 103.054619 46269.898438 105.045219 3882.850098 112.076088 18136.330078 116.670723 1969.290039 121.065033 531019.125 149.096054 12062.080078 164.070648 5103.450195 193.086014 31069.089844 210.112427 5367.680176 232.133209 24211.359375 236.090759 1899.949951 260.167389 3359.560059 276.123322 7891.689941 304.154053 412670.75 END IONS BEGIN IONS TITLE=CCMSLIB00016296978 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=XEULDGBVRIYKJG-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296978 SCANS=12872 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016296980 PEPMASS=527.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C32H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30(35)33-28(26-27-21-17-16-18-22-27)31(36)34-25-20-23-29(34)32(37)38/h9-10,16-18,21-22,28-29H,2-8,11-15,19-20,23-26H2,1H3,(H,33,35)(H,37,38)/b10-9-/t28-,29-/m0/s1 INCHIAUX=IBENHHHUKSESFB-ZZMAAMMKSA-N PUBMED=AP_200.mzML:scan:3128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296980 SCANS=12873 51.89817 1739.680054 53.284161 1881.030029 57.070621 1720.310059 78.343803 1679.540039 81.070343 5075.189941 83.019997 1774.160034 83.085999 1715.540039 87.044548 7306.649902 89.060318 155590.734375 89.406036 1885.76001 90.063568 27375.140625 95.085953 5831.990234 103.039383 16508.240234 107.070618 10968.740234 117.070099 8357.400391 118.064873 2472.939941 130.065155 6108.200195 130.086441 6996.370117 132.081024 4834.029785 133.085983 156009.84375 134.089218 40586.160156 135.115875 2202.72998 143.073288 8223.929688 144.080795 897530.4375 145.084213 4058.189941 155.060394 2234.939941 156.080185 3209.600098 159.091858 3938.47998 161.107269 107490.257812 172.074585 2618.439941 177.111984 48166.878906 178.115417 14550.769531 192.208969 2248.909912 195.122849 3735.209961 221.138397 5082.399902 239.148926 7206.450195 240.151154 4122.830078 242.050537 2277.389893 244.791199 2109.090088 256.102692 2947.209961 282.27829 2924.050049 283.175568 6562.180176 284.177216 5152.109863 327.200531 38951.960938 328.204559 37796.871094 341.220001 2578.169922 367.37674 3953.679932 373.745728 2441.26001 406.310394 10342.019531 408.326233 26523.080078 423.337006 38793.71875 425.352295 117687.148438 527.497314 10260.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016296981 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296981 SCANS=12874 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016296983 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296983 SCANS=12875 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016296985 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(14-10(17)7(3)16)11(18)13-8(5-15)12(19)20/h6,8-9,15H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=VNYXDRFYULRZCV-XVYDVKMFSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296985 SCANS=12876 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016296987 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-alanine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h1,10-11,13H,6-9H2,2-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=VUYWGCKJUNIHEM-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296987 SCANS=12877 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016296989 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-8(2)7-10(15-11(16)5-6-20-4)12(17)14-9(3)13(18)19/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=ZYDANUUPVLIHDL-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296989 SCANS=12878 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016296992 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_glycine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-7-8-9-12-16(21)20-13-10-11-15(20)18(24)19-14-17(22)23/h2,15H,1,3-14H2,(H,19,24)(H,22,23)/t15-/m0/s1 INCHIAUX=PVKJQOSOXJIJSS-HNNXBMFYSA-N PUBMED=AP_200.mzML:scan:2841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296992 SCANS=12879 52.269642 1085.599976 52.35873 1251.469971 52.778759 1345.430054 55.915989 1174.550049 59.261021 1317.880005 65.783447 1480.420044 71.086212 2010.969971 92.06955 1452.579956 93.070282 3748.060059 99.080597 1395.699951 116.802818 1584.880005 121.065033 66759.679688 134.131943 1542.130005 138.091156 6869.669922 149.096756 2769.52002 150.795654 1575.680054 156.649811 1521.410034 193.086304 14009.740234 210.112488 18263.839844 236.164536 4328.910156 264.195496 8284.360352 267.461334 1516.560059 280.154083 7594.560059 308.185608 66181.453125 313.710693 1616.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016296994 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-valine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)17(22)20-15(11-14-9-7-6-8-10-14)18(23)21-16(12(2)3)19(24)25/h5-10,12,15-16H,11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/b13-5+/t15-,16-/m0/s1 INCHIAUX=OWTXRQMZUISBJY-RIKNHUIHSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296994 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296994 SCANS=12880 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016296996 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296996 SCANS=12881 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016296998 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-GVXVVHGQSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016296998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016296998 SCANS=12882 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016297000 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-proline (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-3-13(2)17(22)20-15(12-14-8-5-4-6-9-14)18(23)21-11-7-10-16(21)19(24)25/h3-6,8-9,15-16H,7,10-12H2,1-2H3,(H,20,22)(H,24,25)/b13-3+/t15-,16-/m0/s1 INCHIAUX=UVNASAQMLHQUSF-MQQFGPELSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297000 SCANS=12883 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016297002 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-6-7(2)11(17)14-8(3)12(18)15-10(9(4)16)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=PVKCNCMNVYQCMC-UPBARMNASA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297002 SCANS=12884 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016297004 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297004 SCANS=12885 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016297006 PEPMASS=455.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-valine_L-valine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C26H50N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(29)27-23(20(2)3)25(30)28-24(21(4)5)26(31)32/h20-21,23-24H,6-19H2,1-5H3,(H,27,29)(H,28,30)(H,31,32)/t23-,24-/m0/s1 INCHIAUX=YRWQJYYHFMKMMB-ZEQRLZLVSA-N PUBMED=AP_200.mzML:scan:3050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297006 SCANS=12886 55.054878 1749.699951 67.054939 4836.879883 69.070663 14532.94043 72.081253 1804.459961 81.070663 11012.19043 83.086143 4642.069824 84.081596 2391.149902 86.09697 6335.52002 89.060211 3951.280029 90.295029 1793.050049 93.070503 2477.570068 95.085983 11708.950195 97.101334 2267.300049 100.076187 2346.120117 105.070152 2838.080078 107.085327 2897.030029 109.10157 6992.899902 109.266968 1593.23999 112.076134 32089.769531 121.101646 2527.76001 123.116966 4284.279785 129.102386 121675.953125 130.379135 1566.079956 131.590378 1629.25 133.085754 3402.600098 133.101181 2690.810059 135.116669 2880.26001 137.132568 2727.719971 144.080841 32690.710938 147.116959 3189.290039 149.132736 1960.160034 151.14798 1852.130005 161.107178 3538.860107 166.711899 1858.609985 175.14505 5618.459961 179.178299 1900.829956 194.364883 1788.949951 195.124008 2391.199951 197.128159 2199.060059 211.143829 3945.800049 225.159698 1832.810059 230.383743 2225.139893 239.175232 2819.300049 239.935425 2278.929932 240.232193 5351.890137 241.235016 7360.899902 242.239044 4704.990234 245.226776 4864.72998 253.192276 1916.219971 263.235992 4232.589844 284.176788 1953.23999 363.335083 4604.399902 365.356201 2682.139893 373.319641 3137.060059 391.331512 158439.15625 396.420685 12273.259766 455.276062 7700.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016297007 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297007 SCANS=12887 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016297010 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-JKSUJKDBSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297010 SCANS=12888 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016297012 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-methionine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)13-8(5-14)10(17)12-7(11(18)19)3-4-20-2/h7-8,14H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t7-,8+/m0/s1 INCHIAUX=HDPQQGKMXUJDTK-JGVFFNPUSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297012 SCANS=12889 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016297014 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297014 SCANS=12890 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016297016 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-leucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=JXHXTVYHZNPYPA-NWDGAFQWSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297016 SCANS=12891 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016297018 PEPMASS=416.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C21H41N3O5/c1-3-4-5-6-7-8-9-10-14-18(26)24-19(16(2)25)20(27)23-17(21(28)29)13-11-12-15-22/h16-17,19,25H,3-15,22H2,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t16-,17+,19+/m1/s1 INCHIAUX=CLPWTEAZYQMYJF-AOIWGVFYSA-N PUBMED=AP_200.mzML:scan:2928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297018 SCANS=12892 57.070629 2411.139893 59.11166 1406.160034 59.26202 1218.0 59.430382 1582.069946 63.54174 1313.930054 74.024307 2432.709961 94.754311 1603.829956 102.055138 6605.160156 113.071167 4828.560059 116.66729 1674.869995 119.085808 15384.669922 120.089088 6839.220215 127.111603 5497.529785 130.086273 7489.649902 134.990967 1679.599976 144.080566 2780.810059 155.117706 6170.910156 161.259842 1424.359985 171.388824 1628.329956 176.83493 1657.76001 184.169617 4590.120117 198.123886 48905.039062 198.141907 2724.689941 206.409912 1699.060059 244.16568 10871.30957 280.850098 1777.619995 281.2229 2839.669922 289.630005 1750.780029 290.20752 6360.189941 324.228058 32980.820312 370.27124 5762.169922 397.115845 1773.01001 416.314941 4309.080078 416.365814 5341.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016297020 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=AEDDWBQKZZBHFA-JQWIXIFHSA-N PUBMED=AP_200.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297020 SCANS=12893 53.03952 29427.660156 63.936569 9481.160156 77.039093 56090.25 84.814613 9497.129883 91.054802 524231.25 93.070457 1238559.0 95.049637 191705.25 103.05468 721145.1875 105.045189 41852.269531 105.070503 33274.238281 107.049919 31155.490234 118.065353 29425.259766 119.049263 80811.273438 120.057037 13998.179688 121.065063 17377924.0 135.043777 69796.523438 136.076447 16682.740234 146.060074 320676.375 147.04451 74070.03125 147.080139 19431.150391 149.09613 915578.4375 163.06279 27398.740234 164.070541 7197000.5 165.054626 369014.34375 174.06665 11518.740234 174.090683 26881.0 192.101807 605972.6875 193.085953 1970850.0 201.958481 10391.910156 208.060425 1163066.5 226.071121 60514.96875 236.091644 11418059.0 238.143692 24696.490234 254.102158 48820.808594 282.133453 254336.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016297022 PEPMASS=344.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H21N3O4/c1-10(2)16(22)21-15(17(23)20-11(3)18(24)25)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,1,8H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t11-,15-/m0/s1 INCHIAUX=LIOBLBJRLBYXMC-NHYWBVRUSA-N PUBMED=AP_200.mzML:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297022 SCANS=12894 69.070839 2554.929932 71.790901 1253.560059 74.991982 1393.170044 78.901398 1455.22998 89.039253 2107.820068 89.060081 9185.650391 96.626579 1640.650024 98.984428 3814.97998 112.075233 2078.379883 116.049217 2943.110107 128.049622 2996.409912 129.45903 1620.359985 133.085983 6913.759766 134.060272 1787.959961 140.085617 1360.26001 143.060135 4507.529785 144.044464 148551.21875 146.060181 11806.0 157.651031 1554.920044 161.046585 1753.719971 162.054947 6219.810059 171.055191 8934.75 174.055099 11007.599609 174.992508 2558.040039 177.111969 1654.589966 187.050156 30868.759766 199.050201 286352.59375 217.060562 9208.719727 232.363922 1694.810059 239.150314 1972.050049 239.176224 1492.52002 240.232315 3071.620117 241.234955 14028.910156 255.112686 39218.960938 272.138947 6866.970215 298.118561 73024.773438 302.621582 1605.829956 316.128204 3735.22998 327.201813 3724.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016297024 PEPMASS=349.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O4/c1-2-3-4-5-9-12-17(22)20-14-18(23)21-16(19(24)25)13-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=WFADRWVXQWSRHO-INIZCTEOSA-N PUBMED=AP_200.mzML:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297024 SCANS=12895 62.798439 1438.800049 65.195091 1539.449951 67.055031 1790.48999 71.904778 1534.050049 74.390373 1509.680054 83.085838 1689.180054 83.960953 1423.180054 84.045219 1925.660034 88.112694 5100.740234 93.070396 1924.209961 100.492577 1462.069946 103.054527 1752.0 106.409592 1590.859985 112.087013 1468.199951 121.065102 73149.59375 125.620934 2146.560059 130.049927 2979.080078 130.804733 1857.0 138.091385 22593.029297 146.023422 4791.620117 155.773132 1591.819946 156.138168 5967.569824 162.054779 8975.509766 174.055069 82665.140625 184.132996 5575.350098 188.034119 4929.629883 188.070602 9230.280273 190.08609 1773.97998 199.210144 1706.869995 202.070999 6230.350098 216.065399 24294.609375 220.081055 3270.97998 234.075333 1837.089966 262.10788 4349.259766 283.277618 1819.800049 303.169678 13450.919922 304.192017 2445.550049 304.226868 40869.839844 331.201019 2095.889893 349.198547 2374.350098 349.24585 46942.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016297026 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)9(16)12-7(3-4-20-2)10(17)13-8(5-14)11(18)19/h7-8,14H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=FSQIMVIQTZBUGG-YUMQZZPRSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297026 SCANS=12896 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016297028 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamate_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H22N2O7/c1-7(2)6-10(14(22)23)15-11(18)5-4-9(13(20)21)16-12(19)8(3)17/h7,9-10H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=JQHJDIAAVRYFLF-UWVGGRQHSA-M PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297028 SCANS=12897 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016297030 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297030 SCANS=12898 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016297032 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)17(22)20-10-6-9-15(20)16(21)19-14(18(23)24)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=OIYIVVGLTSVTLZ-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297032 SCANS=12899 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016297034 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-4-5-8-12(18)17-9-6-7-11(17)14(19)16-13(10(2)3)15(20)21/h5,8,10-11,13H,4,6-7,9H2,1-3H3,(H,16,19)(H,20,21)/b8-5+/t11-,13-/m0/s1 INCHIAUX=RUELIHTUNQLDPG-OBGXAZDVSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297034 SCANS=12900 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016297036 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_200.mzML:scan:2019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297036 SCANS=12901 52.7085 1268.890015 53.039509 1653.469971 56.686111 1273.540039 59.397289 1147.900024 67.055077 1779.51001 69.07058 1509.459961 73.212936 1263.5 75.74292 1433.329956 81.025177 1639.26001 89.143578 1324.949951 89.188507 1506.5 91.054802 28434.050781 92.547218 3608.280029 93.070457 63864.859375 95.049767 15840.620117 97.032753 1443.439941 103.054619 46269.898438 105.045219 3882.850098 112.076088 18136.330078 116.670723 1969.290039 121.065033 531019.125 149.096054 12062.080078 164.070648 5103.450195 193.086014 31069.089844 210.112427 5367.680176 232.133209 24211.359375 236.090759 1899.949951 260.167389 3359.560059 276.123322 7891.689941 304.154053 412670.75 END IONS BEGIN IONS TITLE=CCMSLIB00016297038 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)21-10-6-9-16(21)18(23)20-15(19(24)25)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=VUGKJOFIKFBRKZ-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297038 SCANS=12902 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016297040 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)14-9(4)12(17)15-11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FIYPDFXJHDNBTH-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297040 SCANS=12903 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297042 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297042 SCANS=12904 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016297043 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-9(2)14(20)18-13(15(21)17-10(3)16(22)23)8-11-4-6-12(19)7-5-11/h4-7,10,13,19H,1,8H2,2-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,13-/m0/s1 INCHIAUX=RCRWFQWIWROOSD-GWCFXTLKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297043 SCANS=12905 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016297045 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-8(2)7-11(16)15-6-4-5-10(15)12(17)14-9(3)13(18)19/h8-10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=DBCRSIGQVWDOLG-UWVGGRQHSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297045 SCANS=12906 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297047 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297047 SCANS=12907 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016297049 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-serine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h1,10-12,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=SNDHXGRHQDCCGN-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297049 SCANS=12908 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016297051 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O6/c1-5(2)8(11(18)19)13-10(17)7(4-14)12-9(16)6(3)15/h5,7-8,14H,4H2,1-3H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=HURCAPCPZDUGNB-SFYZADRCSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297051 SCANS=12909 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016297053 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-3-5-9(2)13(19)15-7-4-6-10(15)12(18)14-8-11(16)17/h9-10H,3-8H2,1-2H3,(H,14,18)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=RIRSVLVDSLVXFL-AXDSSHIGSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297053 SCANS=12910 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297055 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-threonine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)6-10(17)14-8(3)12(18)15-11(9(4)16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t7?,8-,9+,11-/m0/s1 INCHIAUX=JDPBBFRUDJYZOB-GCLMCXFESA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297055 SCANS=12911 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016297058 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-leucine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)14-8-12(17)15-10(13(18)19)7-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/b6-5+/t10-/m0/s1 INCHIAUX=MAQVGAYHNHOYFH-PORFMDCZSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297058 SCANS=12912 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297060 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-leucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C18H30N2O4/c1-6-7-8-9-16(21)19-14(10-12(2)3)17(22)20-15(18(23)24)11-13(4)5/h1,12-15H,7-11H2,2-5H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=ZNCPOBSZXSEVHP-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297060 SCANS=12913 53.091801 1235.369995 54.363659 1142.73999 57.070671 4756.040039 62.11544 1239.459961 85.065353 4149.609863 90.141678 1377.280029 91.054688 4150.390137 92.548241 2184.040039 93.070427 9963.25 95.049507 1747.939941 103.054657 4409.560059 121.06501 162364.421875 128.374176 1546.560059 138.091415 19165.380859 149.095718 7946.589844 162.792297 1676.599976 165.054092 1756.290039 171.873215 1436.310059 182.080719 3890.590088 193.086075 41076.679688 195.173447 1937.469971 210.112244 49532.289062 222.148911 7735.509766 239.021103 1379.76001 246.185623 1472.280029 250.179977 17284.25 266.138306 16812.060547 294.169739 166503.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016297062 PEPMASS=328.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tryptophan_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O INCHI=InChI=1S/C17H17N3O4/c1-2-5-15(21)20-14(17(24)19-10-16(22)23)8-11-9-18-13-7-4-3-6-12(11)13/h3-4,6-7,9,14,18H,8,10H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1 INCHIAUX=OCGMFNCAVUGKLQ-AWEZNQCLSA-N PUBMED=AP_200.mzML:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297062 SCANS=12914 53.36953 1077.630005 53.888222 1188.660034 57.01622 1072.98999 60.64204 1308.619995 60.750488 1543.790039 79.063454 1258.040039 89.060631 1571.589966 89.163567 1264.890015 90.366173 1240.329956 98.15818 1462.290039 112.113083 1571.880005 130.064789 1819.790039 157.076248 18505.050781 160.075912 9210.490234 185.070663 18154.339844 185.085388 1510.810059 187.087082 1860.880005 209.073715 1727.680054 209.313812 1955.619995 213.066284 4223.0 220.102402 1516.130005 222.077911 1873.560059 223.087631 2366.600098 225.102203 16822.810547 233.095718 1590.48999 236.095917 3596.889893 236.117752 1449.910034 237.102295 22518.919922 237.125031 1771.900024 239.118942 3056.679932 248.118088 31685.910156 249.101578 14975.179688 253.097046 8774.05957 254.128586 19100.390625 264.114655 2747.919922 265.121155 7327.529785 266.128723 45558.429688 281.092773 8911.469727 292.109497 2560.689941 310.11853 77097.703125 328.128723 33520.980469 328.166779 2228.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016297064 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297064 SCANS=12915 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016297066 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_glycine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)18-13(16(23)17-10-15(21)22)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=HWKKCTKRZKGOPF-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297066 SCANS=12916 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016297067 PEPMASS=302.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H27N3O4/c1-9(2)8-12(18)16-7-5-4-6-11(15)13(19)17-10(3)14(20)21/h9-11H,4-8,15H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AMCNDOMJQOHGOB-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297067 SCANS=12917 51.633629 1229.329956 55.054951 1196.920044 58.065899 4288.109863 60.082569 1253.069946 66.427963 1349.180054 68.050323 1947.430054 70.065941 56477.339844 72.081589 13076.700195 74.024361 16935.800781 79.58474 1571.150024 82.411217 1378.900024 84.081444 25514.730469 88.039963 7855.149902 93.809029 1384.040039 98.060493 3211.23999 98.090851 3180.360107 98.096909 39217.328125 98.103363 2057.840088 100.112587 4459.5 102.055397 75202.617188 110.09684 17434.060547 114.055267 18420.230469 116.070923 87570.757812 127.086609 2683.050049 127.122993 2244.01001 130.08638 77614.53125 141.102249 5131.589844 142.086349 239614.46875 144.101959 130210.101562 153.102631 13410.879883 156.102112 2669.560059 158.118469 2067.01001 159.112885 2671.25 161.128937 7529.810059 187.144135 336993.03125 188.10733 3135.409912 197.072571 1895.969971 199.108047 1543.780029 199.14418 41720.46875 210.123932 4411.47998 213.123138 4873.569824 213.160324 8508.009766 225.102417 6124.319824 226.773621 1582.579956 242.128983 5711.950195 245.562012 1630.930054 256.166168 20150.369141 259.160339 5043.52002 268.10788 7950.25 273.014221 1529.430054 285.132172 2244.23999 302.207214 197256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016297069 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamate_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C14H22N2O7/c1-4-7(2)11(14(22)23)16-13(21)9(5-6-10(18)19)15-12(20)8(3)17/h7,9,11H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t7-,9-,11-/m0/s1 INCHIAUX=DUKJINLPOBTEDT-ARENWVFISA-M PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297069 SCANS=12918 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016297071 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)12-6(3)10(17)13-7(11(18)19)4-8(14)15/h6-7H,1,4H2,2-3H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=BVBPNHDGXJRQPC-BQBZGAKWSA-N PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297071 SCANS=12919 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016297073 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=HAJPXGRMBKMAOZ-ABRBJEARSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297073 SCANS=12920 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016297075 PEPMASS=388.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297075 SCANS=12921 53.013451 1300.589966 57.089439 1252.939941 67.280243 1237.609985 71.054817 1476.569946 71.086189 3242.550049 77.652382 1499.920044 89.060249 5398.419922 90.675819 1547.619995 102.055313 3921.949951 102.061501 1380.910034 102.380142 1463.02002 106.541573 1597.719971 108.609016 1590.689941 113.071136 6305.450195 123.891632 1928.699951 127.086906 2027.030029 130.086395 3614.699951 133.086258 4997.330078 136.26088 1454.719971 145.060623 1940.22998 155.117767 25136.880859 160.327759 1439.930054 170.153915 5221.450195 173.092194 4728.279785 177.112015 1831.910034 179.460236 1648.130005 179.558655 1798.22998 198.123718 53059.460938 227.139053 18408.869141 244.165344 23678.650391 342.238525 21308.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016297078 PEPMASS=388.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H37N3O5/c1-2-3-4-5-6-7-8-12-17(24)22-16(14-23)18(25)21-13-10-9-11-15(20)19(26)27/h15-16,23H,2-14,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=QFJDAWFVRIIFDO-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297078 SCANS=12922 58.349682 1385.030029 82.988159 1323.170044 88.112579 2629.189941 89.06028 3829.620117 98.060349 1896.98999 99.080544 2509.219971 102.055611 3903.320068 110.687714 1463.540039 111.785263 1674.040039 113.071228 6792.669922 113.078506 1480.48999 128.284103 1403.550049 129.241913 1586.079956 130.086334 4262.290039 133.08606 4860.319824 144.080841 1975.310059 155.11821 10164.19043 156.138321 11159.740234 172.075775 4824.390137 177.11264 2534.26001 189.10257 13641.169922 198.123779 68864.101562 200.070267 2484.709961 244.165451 10153.900391 253.191147 1800.660034 287.176697 2720.469971 296.19632 15238.080078 342.239014 8686.679688 388.259186 2815.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016297080 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-3-4-5-6-7-8-11(16)14-9-12(17)15-10(2)13(18)19/h10H,3-9H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=IQPCDLNODISLFW-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297080 SCANS=12923 53.459499 1087.619995 57.070721 1320.609985 69.070602 2623.909912 71.050003 6485.600098 71.408707 1239.339966 71.49015 1145.160034 86.097 1604.52002 90.055603 7303.149902 90.97715 2349.179932 91.058922 2073.550049 92.547188 1975.199951 98.060547 2525.969971 99.044533 61630.308594 102.055458 1276.449951 110.060432 6897.790039 112.075699 6383.080078 124.490028 1270.079956 129.102325 30076.919922 132.834518 1399.300049 136.046768 1480.359985 144.08078 6050.859863 166.122681 1634.0 175.144409 4678.620117 181.133499 5927.080078 209.128387 77562.890625 226.960724 1446.160034 227.138885 44044.300781 255.169922 4417.779785 259.124359 1376.849976 273.122559 2332.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016297082 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-proline (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-2-3-11-17(22)20-15(13-14-8-5-4-6-9-14)18(23)21-12-7-10-16(21)19(24)25/h2,4-6,8-9,15-16H,1,3,7,10-13H2,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=BLJZDYFYWQSLBY-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297082 SCANS=12924 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016297083 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,10-/m1/s1 INCHIAUX=UWTMKRNWCVPIGS-KXUCPTDWSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297083 SCANS=12925 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297085 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-valine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N2O4/c1-6-7-12(18)16-11(8-9(2)3)14(19)17-13(10(4)5)15(20)21/h9-11,13H,8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=SBBZBRWEJKMVIX-AAEUAGOBSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297085 SCANS=12926 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016297087 PEPMASS=297.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-leucine (known isomers: 15; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H24N2O4/c1-5-6-7-8-13(18)16-11(4)14(19)17-12(15(20)21)9-10(2)3/h1,10-12H,6-9H2,2-4H3,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=RYHFYDKXPVWJNR-RYUDHWBXSA-N PUBMED=AP_200.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297087 SCANS=12927 64.923172 1270.72998 66.589996 1063.579956 67.719238 1185.0 74.967018 1229.369995 84.960564 1851.079956 89.546303 1230.25 92.547234 1376.660034 93.070213 1501.910034 96.011787 1244.199951 121.065033 50199.730469 121.580566 1240.069946 129.810654 1523.170044 138.09169 3248.679932 149.096024 2420.76001 170.119919 1646.290039 176.938705 2225.5 180.102097 3384.77002 182.080963 4251.589844 187.1436 1518.310059 193.085922 11988.299805 208.132996 9567.089844 210.111923 13125.570312 222.94339 2219.649902 224.091827 10439.389648 232.927521 2168.919922 234.921509 1409.47998 250.938263 4832.609863 252.122757 50259.820312 256.262024 1849.26001 297.157532 7486.799805 297.29007 4332.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016297090 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-5-6-7-10(16)15-11(8(2)3)12(17)14-9(4)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=FHMYZOJMILFQLE-ONGXEEELSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297090 SCANS=12928 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297092 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-valine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-4-5-11-16(22)20-15(12-14-9-7-6-8-10-14)18(23)21-17(13(2)3)19(24)25/h4,6-10,13,15,17H,1,5,11-12H2,2-3H3,(H,20,22)(H,21,23)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=YCFNXAYQIYCHTP-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297092 SCANS=12929 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016297093 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297093 SCANS=12930 50.016171 2278.110107 51.023949 1974.099976 51.225399 1415.140015 51.72731 1569.880005 52.490429 1464.52002 54.97324 1770.380005 71.149109 1855.97998 77.035683 1907.079956 77.039627 6648.279785 78.047546 2436.840088 79.054878 10630.790039 84.498558 2241.969971 91.054718 18267.400391 93.070389 32660.810547 95.049744 10182.509766 103.054672 157667.71875 104.141289 1775.369995 107.049568 46787.679688 119.073288 3216.77002 120.081047 3914234.0 121.065071 4492.709961 131.049225 117464.703125 148.075317 5527.339844 149.059769 100014.773438 156.075897 2775.370117 164.92067 6033.379883 166.086258 2146110.0 167.070572 4434.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016297096 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-proline (known isomers: 5; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H22N2O4/c1-12(2)16(21)19-14(11-13-7-4-3-5-8-13)17(22)20-10-6-9-15(20)18(23)24/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,19,21)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=CGZYTXQELCGTFP-GJZGRUSLSA-N PUBMED=AP_200.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297096 SCANS=12931 54.62006 1351.609985 58.62616 1217.930054 68.147293 1301.540039 78.708344 1429.410034 92.082451 1333.72998 160.075516 1986.099976 188.068207 162051.09375 269.905518 2071.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016297098 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8-,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-XVYDVKMFSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297098 SCANS=12932 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297100 PEPMASS=435.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-isoleucine_L-histidine (known isomers: 4; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H38N4O4/c1-4-6-7-8-9-10-11-12-13-20(28)27-21(17(3)5-2)22(29)26-19(23(30)31)14-18-15-24-16-25-18/h4,15-17,19,21H,1,5-14H2,2-3H3,(H,24,25)(H,26,29)(H,27,28)(H,30,31)/t17-,19-,21-/m0/s1 INCHIAUX=GXNPNBNMLUDBMF-CUWPLCDZSA-N PUBMED=AP_200.mzML:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297100 SCANS=12933 53.96032 1795.579956 70.962677 1462.869995 71.086128 1399.23999 87.299423 1659.22998 95.060768 11213.330078 96.06443 2220.300049 99.591492 1518.959961 101.98307 1495.319946 111.977577 1768.48999 112.087639 10368.299805 113.091141 2425.189941 121.065536 2051.340088 135.320404 1495.329956 144.080933 6288.040039 156.067535 1584.849976 181.122131 1958.969971 289.994476 1688.339966 294.395691 1690.420044 371.187561 3324.159912 435.299225 41760.261719 435.346436 1952.569946 435.413239 22469.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016297102 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamate_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC[C@H](NC(=O)C(C)=O)C(=O)[O-])C(=O)O INCHI=InChI=1S/C14H22N2O7/c1-4-7(2)11(14(22)23)16-10(18)6-5-9(13(20)21)15-12(19)8(3)17/h7,9,11H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,11-/m0/s1 INCHIAUX=RKOIZTPHPZXUFP-ARENWVFISA-M PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297102 SCANS=12934 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016297104 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_200.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297104 SCANS=12935 58.960831 1187.76001 63.55703 1194.630005 64.840942 1241.869995 67.15052 1065.189941 67.73745 1181.98999 68.025307 1254.189941 72.658943 1192.76001 84.96032 1507.719971 87.044487 9840.419922 90.977364 3343.169922 106.065323 1622.439941 115.039467 4207.649902 115.075821 5889.919922 118.065147 1640.030029 120.044518 11832.0 121.019341 1633.530029 121.065521 2500.169922 130.065277 25443.109375 133.050598 1705.569946 143.070389 38656.199219 144.080902 12263.700195 148.075684 53672.589844 158.048981 1255.329956 158.060104 36381.710938 162.091339 41609.25 172.075439 24229.689453 176.069946 1835.079956 190.069107 2540.899902 190.086304 50125.671875 200.07045 30705.830078 218.081192 84400.023438 234.961563 5173.439941 236.12764 1613.890015 246.112137 2138.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016297106 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_200.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297106 SCANS=12936 71.086304 34638.871094 90.490967 1825.430054 91.054764 28683.210938 93.070396 74465.882812 95.049751 14081.230469 95.78006 1556.630005 97.734253 1497.25 99.080933 31375.509766 103.047752 2704.159912 103.054611 48826.589844 105.045174 3933.419922 116.10704 8712.370117 120.056992 1825.310059 121.065033 1148842.75 138.091354 114909.617188 138.099655 2306.77002 142.122864 5940.850098 144.138504 7176.160156 149.096191 52470.351562 165.054886 9929.240234 182.081512 21106.609375 193.085922 243651.28125 210.112335 273245.59375 228.123581 4465.060059 236.140121 2654.689941 236.164246 56907.621094 264.195557 131457.1875 280.153992 103026.84375 280.184845 4206.330078 283.199097 2035.23999 308.185364 759173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016297108 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-14(11(3)4)16(21)19-15(17(22)23)12(5)7-2/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=FIPGUCFZKFWWNI-QEJZJMRPSA-N PUBMED=AP_200.mzML:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297108 SCANS=12937 56.760288 1478.459961 58.549019 1289.329956 71.086311 85907.65625 72.751083 1620.199951 91.054764 23294.759766 93.070412 54673.75 95.049606 11043.959961 99.080887 24251.900391 103.054588 33494.710938 103.061043 2765.810059 105.0448 2560.48999 105.070427 2534.439941 116.10717 5792.569824 120.081123 3031.379883 121.065018 784568.1875 125.996246 1811.839966 138.0914 74112.0625 142.122238 3694.22998 144.138367 5195.939941 149.096176 39994.730469 165.054596 4992.649902 172.901749 1778.660034 172.916443 1688.349976 182.081268 11763.519531 193.085892 171853.625 197.564911 1804.589966 198.889084 1853.380005 210.112366 212074.828125 228.122147 4080.919922 236.164291 42969.308594 264.195648 89570.523438 276.398987 1725.390015 280.154083 81918.1875 299.583801 1978.609985 308.185364 731513.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016297110 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_200.mzML:scan:2248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297110 SCANS=12938 52.411221 1278.119995 53.635181 1090.680054 53.671082 1096.329956 69.978043 1336.699951 76.724243 1787.280029 90.055611 2759.620117 93.070534 6688.27002 94.804443 1247.140015 103.054527 2847.449951 121.065033 86020.578125 140.753555 1560.189941 144.080582 3085.889893 146.060593 1885.699951 149.095947 4975.529785 164.07048 42258.148438 165.054062 1879.939941 184.332306 1567.73999 192.101395 2015.900024 193.086288 10327.790039 208.060837 8610.360352 236.091599 83883.929688 268.264435 7365.830078 296.1763 2099.800049 305.482513 1526.76001 313.320496 3988.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016297111 PEPMASS=313.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-isoleucine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H24N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h1,10-11,13,18H,5-9H2,2-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OAUPMSRIEYGWRD-LOWVWBTDSA-N PUBMED=AP_200.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297111 SCANS=12939 51.848351 1163.859985 52.054039 1360.459961 52.55579 1294.030029 67.793472 1459.579956 69.07048 1761.719971 74.708313 1274.599976 82.470093 1796.670044 86.092072 2829.969971 86.097122 44518.660156 86.102348 2386.97998 91.054802 23027.900391 95.049911 7222.470215 96.264526 1420.52002 102.977013 1395.790039 103.054787 2149.51001 107.04998 1778.859985 119.049454 45934.011719 121.065063 2602.110107 123.044273 75559.46875 132.102036 49471.75 132.109756 900.280029 136.07579 264946.15625 144.013779 7752.209961 144.997971 4087.590088 147.044022 31606.580078 165.054703 233561.890625 182.081253 218796.71875 192.030991 2012.51001 212.076218 3315.389893 214.091629 3742.530029 240.232346 2002.959961 246.416504 1707.910034 268.263428 5552.790039 269.904449 1502.349976 END IONS BEGIN IONS TITLE=CCMSLIB00016297114 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-7(2)10(15)13-8(3)11(16)14-6-4-5-9(14)12(17)18/h8-9H,1,4-6H2,2-3H3,(H,13,15)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ARBJGWWXJGJICO-IUCAKERBSA-N PUBMED=AP_200.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297114 SCANS=12940 70.102333 1366.540039 71.445473 1326.579956 77.039413 2250.780029 78.013931 1408.119995 78.026367 1363.180054 83.057823 1330.699951 84.08149 9033.889648 85.0765 1908.339966 91.05484 62214.96875 91.060631 3093.219971 95.049751 24993.699219 95.060333 4294.149902 103.054733 3812.679932 104.456192 1555.900024 107.049797 4518.370117 109.0653 3779.830078 112.11235 1853.619995 113.091042 1574.76001 116.96698 8023.049805 118.065369 2942.899902 119.049431 137532.5 120.05706 1519.939941 121.065086 5644.439941 123.044273 189388.5625 124.973022 1778.920044 136.07576 580710.75 137.059677 3591.300049 139.982254 3317.280029 141.997772 5202.660156 144.065704 8169.830078 147.044083 85962.5625 153.998047 3109.409912 155.9767 1629.839966 165.054672 448686.40625 172.008316 136993.59375 173.987503 3136.310059 181.99292 2267.469971 182.081223 335907.59375 186.023987 2421.600098 186.995361 3675.909912 199.004669 1723.060059 200.003265 133722.40625 213.97551 1645.01001 223.018799 2057.080078 227.050507 3274.800049 237.12352 29620.109375 255.045166 6076.129883 255.131775 9038.700195 255.254578 3544.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016297116 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297116 SCANS=12941 71.086304 34638.871094 90.490967 1825.430054 91.054764 28683.210938 93.070396 74465.882812 95.049751 14081.230469 95.78006 1556.630005 97.734253 1497.25 99.080933 31375.509766 103.047752 2704.159912 103.054611 48826.589844 105.045174 3933.419922 116.10704 8712.370117 120.056992 1825.310059 121.065033 1148842.75 138.091354 114909.617188 138.099655 2306.77002 142.122864 5940.850098 144.138504 7176.160156 149.096191 52470.351562 165.054886 9929.240234 182.081512 21106.609375 193.085922 243651.28125 210.112335 273245.59375 228.123581 4465.060059 236.140121 2654.689941 236.164246 56907.621094 264.195557 131457.1875 280.153992 103026.84375 280.184845 4206.330078 283.199097 2035.23999 308.185364 759173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016297118 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H28N2O4/c1-6-7-8-9-14(20)18-13(10-11(2)3)16(21)19-15(12(4)5)17(22)23/h1,11-13,15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,15-/m0/s1 INCHIAUX=HFXQMZQAOLVSIK-ZFWWWQNUSA-N PUBMED=AP_200.mzML:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297118 SCANS=12942 56.760288 1478.459961 58.549019 1289.329956 71.086311 85907.65625 72.751083 1620.199951 91.054764 23294.759766 93.070412 54673.75 95.049606 11043.959961 99.080887 24251.900391 103.054588 33494.710938 103.061043 2765.810059 105.0448 2560.48999 105.070427 2534.439941 116.10717 5792.569824 120.081123 3031.379883 121.065018 784568.1875 125.996246 1811.839966 138.0914 74112.0625 142.122238 3694.22998 144.138367 5195.939941 149.096176 39994.730469 165.054596 4992.649902 172.901749 1778.660034 172.916443 1688.349976 182.081268 11763.519531 193.085892 171853.625 197.564911 1804.589966 198.889084 1853.380005 210.112366 212074.828125 228.122147 4080.919922 236.164291 42969.308594 264.195648 89570.523438 276.398987 1725.390015 280.154083 81918.1875 299.583801 1978.609985 308.185364 731513.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016297120 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-leucine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-12(2)10-16(19(24)25)21-18(23)15(20-17(22)13(3)4)11-14-8-6-5-7-9-14/h5-9,12,15-16H,3,10-11H2,1-2,4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FOCGVHARHNCDBP-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297120 SCANS=12943 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016297122 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-proline_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-2-3-11-17(22)21-12-7-10-16(21)18(23)20-15(19(24)25)13-14-8-5-4-6-9-14/h3-6,8-9,11,15-16H,2,7,10,12-13H2,1H3,(H,20,23)(H,24,25)/b11-3+/t15-,16-/m0/s1 INCHIAUX=VRWVXSGZDHHTMC-QBZZVYAZSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297122 SCANS=12944 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016297123 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-phenylalanine (known isomers: 12; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C19H26N2O4/c1-4-5-11-16(22)21-17(13(2)3)18(23)20-15(19(24)25)12-14-9-7-6-8-10-14/h4,6-10,13,15,17H,1,5,11-12H2,2-3H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1 INCHIAUX=ZNPQVABXCGDOIL-RDJZCZTQSA-N PUBMED=AP_200.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297123 SCANS=12945 61.989231 1372.959961 71.08622 4573.660156 78.727997 1410.170044 80.948112 1719.219971 83.134117 1565.98999 85.500458 1269.170044 90.977867 1288.859985 95.604393 1347.810059 96.55481 1576.819946 132.08075 5604.529785 144.081253 2197.060059 148.075821 1562.02002 159.067978 5226.080078 160.075531 53057.621094 175.19397 1625.170044 186.599869 1475.060059 188.107025 4636.350098 204.066162 1973.900024 220.096207 3518.800049 232.096863 97739.171875 234.260849 1478.310059 249.123657 19078.060547 330.170013 2746.179932 347.195618 6111.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016297125 PEPMASS=679.635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C42H82N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-38(45)43-40(37(5)7-2)41(46)44-39(36(3)4)42(47)48/h36-37,39-40H,6-35H2,1-5H3,(H,43,45)(H,44,46)(H,47,48)/t37-,39+,40-/m1/s1 INCHIAUX=TWBLVEURZKMYOP-FBABDBIBSA-N PUBMED=AP_200.mzML:scan:3551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297125 SCANS=12946 58.772739 2044.819946 69.070763 2515.709961 72.04512 5241.160156 74.097092 10403.429688 81.070503 2434.459961 88.112602 2777.320068 92.546867 5721.850098 100.07618 22233.189453 142.122574 5967.100098 143.737427 1974.199951 154.98349 2164.459961 156.138351 3620.129883 156.398499 2187.860107 161.53241 2406.780029 170.154266 4312.220215 193.970871 2538.800049 308.295532 3971.429932 336.325714 130288.90625 350.342438 12472.5 438.463226 3772.709961 506.44458 2691.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016297128 PEPMASS=399.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H26N2O5/c1-29-13-12-20(25)23-18(14-16-8-4-2-5-9-16)21(26)24-19(22(27)28)15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m0/s1 INCHIAUX=LOQGFBDPRQJOCL-OALUTQOASA-N PUBMED=AP_200.mzML:scan:2572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297128 SCANS=12947 84.31675 1349.48999 93.070168 3514.189941 103.054764 3082.610107 113.573822 1528.439941 114.055473 2115.340088 120.044678 5866.370117 121.056374 3763.48999 121.065063 69971.507812 130.065018 8298.040039 140.070587 2585.98999 148.075638 15232.769531 148.86409 1613.420044 149.096024 6789.25 162.091431 12893.780273 190.086304 21609.849609 193.086212 2875.699951 234.112061 6634.0 237.740524 1621.119995 278.102173 18013.890625 278.13855 4941.029785 306.133667 25515.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016297130 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-2-3-4-7-11(16)15-8-5-6-10(15)13(19)14-9-12(17)18/h10H,2-9H2,1H3,(H,14,19)(H,17,18)/t10-/m0/s1 INCHIAUX=QKTNEIYYSLUJRT-JTQLQIEISA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297130 SCANS=12948 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297132 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297132 SCANS=12949 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016297134 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h3-8,13,19H,2,9-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)/b4-3+/t13-/m0/s1 INCHIAUX=BJCPLMYPEWLJOB-OOPCZODUSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297134 SCANS=12950 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016297136 PEPMASS=451.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24(29)28-21-18-19-23(28)25(30)27-22(2)26(31)32/h10-11,22-23H,3-9,12-21H2,1-2H3,(H,27,30)(H,31,32)/b11-10-/t22-,23-/m0/s1 INCHIAUX=QYHMVZIKFZIXLR-NXDWNWMYSA-N PUBMED=AP_200.mzML:scan:3184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297136 SCANS=12951 53.40591 1698.459961 57.07069 1645.140015 62.191639 1710.459961 81.070183 2688.379883 85.101448 3029.179932 91.054718 2860.030029 93.070671 8068.959961 95.049309 2665.780029 95.085999 3016.76001 101.741257 1636.640015 103.054672 5380.399902 105.791687 1725.719971 109.37532 1614.880005 121.065033 148524.890625 123.117577 1836.530029 138.091431 14247.25 139.036591 1881.930054 149.096268 7267.450195 193.086105 30356.570312 210.112228 34342.238281 232.58934 1768.189941 283.262482 6866.169922 284.266479 20142.080078 288.973053 1828.780029 300.837524 1848.560059 362.305145 3783.23999 390.335327 15353.69043 406.294647 15497.94043 410.43512 3365.830078 434.326263 167182.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016297138 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m0/s1 INCHIAUX=RPIQFKWZKMELIW-QLTSPCSMSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297138 SCANS=12952 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297140 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(15)13-7(11(18)19)4-8(14)12-6(3)10(16)17/h6-7H,1,4H2,2-3H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=CNHSJYGDTRIKSN-BQBZGAKWSA-M PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297140 SCANS=12953 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016297142 PEPMASS=275.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-serine (known isomers: 13; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O6/c1-3-6(2)9(16)12-7(4-14)10(17)13-8(5-15)11(18)19/h3,7-8,14-15H,4-5H2,1-2H3,(H,12,16)(H,13,17)(H,18,19)/b6-3+/t7-,8-/m0/s1 INCHIAUX=FLVLGGYARNZQRQ-GODNPXJHSA-N PUBMED=AP_200.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297142 SCANS=12954 50.412312 1199.189941 53.996479 1122.689941 55.055092 2269.350098 56.050152 1570.920044 56.96571 1880.670044 58.065971 7174.540039 67.772797 1154.27002 68.193962 1475.77002 72.081558 47227.878906 73.320877 1419.98999 74.024384 12025.150391 84.076561 2553.280029 84.081413 34436.449219 85.255783 1409.829956 89.167 1513.380005 98.504097 1558.130005 100.07621 6962.430176 101.055138 1470.069946 101.060257 16121.860352 102.055412 82263.671875 106.050133 1744.849976 112.112427 176654.03125 116.070793 3643.840088 118.086563 101776.359375 119.983101 1377.0 129.138763 165923.15625 130.018127 2363.449951 130.08638 105726.679688 138.10231 1588.319946 140.034103 4649.950195 155.117538 4311.129883 158.044861 6799.779785 158.755569 1603.72998 170.976746 1580.97998 171.875702 1507.829956 173.128143 2845.959961 180.036652 1901.810059 184.897278 1536.02002 201.159698 208655.296875 206.01535 3798.179932 224.026199 11163.469727 234.01088 2846.149902 275.244019 82824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016297144 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-alanine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)10(15-11(16)7(2)3)12(17)14-9(5)13(18)19/h8-10H,2,6H2,1,3-5H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,10-/m0/s1 INCHIAUX=UWTMKRNWCVPIGS-GUBZILKMSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297144 SCANS=12955 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297146 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-valine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O4/c1-6-8(4)11(16)14-9(5)12(17)15-10(7(2)3)13(18)19/h6-7,9-10H,1-5H3,(H,14,16)(H,15,17)(H,18,19)/b8-6+/t9-,10-/m0/s1 INCHIAUX=DPJCQQRQDIXRIA-OKJFYCPLSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297146 SCANS=12956 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297148 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_200.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297148 SCANS=12957 51.963131 1727.420044 53.845871 1667.069946 65.658257 1949.030029 70.367943 1829.26001 72.289352 2696.169922 84.081367 12916.830078 86.097107 12576.419922 91.054787 93213.96875 92.546532 2103.72998 95.049721 44327.96875 98.09687 3177.449951 103.054604 6929.22998 104.850327 2258.449951 107.049507 8629.889648 109.065018 4073.669922 111.224258 2131.179932 118.065643 3557.909912 119.049423 213677.890625 121.064613 11263.339844 123.044273 313388.71875 124.966652 2340.629883 130.086334 4266.689941 132.101242 3394.120117 132.246552 2547.939941 136.075745 1003395.5 137.059677 3512.48999 142.086319 2511.969971 147.044098 153808.203125 147.112946 4002.169922 149.023651 2323.22998 158.026901 2548.73999 165.054642 853263.25 172.075714 9076.129883 182.081207 836284.0625 186.020966 4740.080078 188.037903 3318.76001 189.103165 5217.72998 200.070679 5762.100098 204.031372 7077.390137 216.048294 2465.77002 217.096817 3851.280029 269.581055 2363.620117 287.103424 2422.189941 289.120087 9362.830078 299.104401 2791.649902 300.168915 2943.050049 317.115082 28427.390625 346.174774 10313.75 363.201355 15174.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016297150 PEPMASS=321.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297150 SCANS=12958 51.56657 1228.459961 60.415161 1460.390015 88.936867 1453.349976 89.56794 1270.76001 115.054489 4842.25 117.057343 3434.699951 121.065086 2409.699951 130.06572 1787.119995 131.073273 2696.709961 132.081055 11550.969727 133.06543 2393.159912 133.507141 1474.170044 142.065979 1724.859985 146.061218 1521.050049 148.075745 4329.959961 158.059738 2400.72998 159.067902 11084.509766 160.075699 111789.273438 175.086456 8806.650391 184.018906 1598.130005 185.071014 2473.899902 188.107193 13839.709961 202.073624 6783.169922 203.081421 77975.078125 204.064499 2519.679932 231.113083 11790.099609 232.096878 41409.160156 275.102112 12710.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016297152 PEPMASS=338.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-tyrosine (known isomers: 12; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H20N2O5/c1-2-3-4-14(20)17-10-15(21)18-13(16(22)23)9-11-5-7-12(19)8-6-11/h2,5-8,13,19H,1,3-4,9-10H2,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=NBLUWZRYJMHGFT-ZDUSSCGKSA-N PUBMED=AP_200.mzML:scan:2184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297152 SCANS=12959 50.188499 1202.199951 105.069977 1458.660034 115.054604 6854.939941 117.057663 3836.820068 122.067673 1616.280029 130.066132 1843.089966 131.072937 2937.830078 132.081055 19629.150391 133.064896 3774.949951 142.065857 1780.01001 143.072601 2995.840088 146.060455 3281.030029 148.075928 10134.44043 158.060013 4823.180176 159.067902 19770.779297 160.075729 238743.078125 175.086594 19240.669922 176.106628 2651.52002 185.070969 5583.779785 186.055191 2218.550049 188.107117 37954.121094 202.073151 12114.429688 203.081497 214860.671875 204.065521 6183.490234 229.059982 2134.330078 231.112823 51202.589844 232.096802 122511.289062 250.938934 1727.410034 275.102539 107374.382812 293.156952 4545.970215 321.145081 4722.220215 338.267456 2350.629883 345.641266 2208.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016297154 PEPMASS=325.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_200.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297154 SCANS=12960 71.086304 34638.871094 90.490967 1825.430054 91.054764 28683.210938 93.070396 74465.882812 95.049751 14081.230469 95.78006 1556.630005 97.734253 1497.25 99.080933 31375.509766 103.047752 2704.159912 103.054611 48826.589844 105.045174 3933.419922 116.10704 8712.370117 120.056992 1825.310059 121.065033 1148842.75 138.091354 114909.617188 138.099655 2306.77002 142.122864 5940.850098 144.138504 7176.160156 149.096191 52470.351562 165.054886 9929.240234 182.081512 21106.609375 193.085922 243651.28125 210.112335 273245.59375 228.123581 4465.060059 236.140121 2654.689941 236.164246 56907.621094 264.195557 131457.1875 280.153992 103026.84375 280.184845 4206.330078 283.199097 2035.23999 308.185364 759173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016297156 PEPMASS=325.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C17H28N2O4/c1-6-8-9-10-13(20)18-15(12(5)7-2)16(21)19-14(11(3)4)17(22)23/h1,11-12,14-15H,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-,15-/m0/s1 INCHIAUX=IWFRNNZHHJQTDR-QEJZJMRPSA-N PUBMED=AP_200.mzML:scan:2714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297156 SCANS=12961 56.760288 1478.459961 58.549019 1289.329956 71.086311 85907.65625 72.751083 1620.199951 91.054764 23294.759766 93.070412 54673.75 95.049606 11043.959961 99.080887 24251.900391 103.054588 33494.710938 103.061043 2765.810059 105.0448 2560.48999 105.070427 2534.439941 116.10717 5792.569824 120.081123 3031.379883 121.065018 784568.1875 125.996246 1811.839966 138.0914 74112.0625 142.122238 3694.22998 144.138367 5195.939941 149.096176 39994.730469 165.054596 4992.649902 172.901749 1778.660034 172.916443 1688.349976 182.081268 11763.519531 193.085892 171853.625 197.564911 1804.589966 198.889084 1853.380005 210.112366 212074.828125 228.122147 4080.919922 236.164291 42969.308594 264.195648 89570.523438 276.398987 1725.390015 280.154083 81918.1875 299.583801 1978.609985 308.185364 731513.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016297158 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H24N2O5/c1-4-5-6-7-10(17)15-11(9(3)16)12(18)14-8(2)13(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=VYAAAHNDRVKOEV-NGZCFLSTSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297158 SCANS=12962 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016297160 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C13H22N2O4/c1-5-8(3)11(13(19)14-7-10(16)17)15-12(18)9(4)6-2/h6,8,11H,5,7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/b9-6+/t8-,11-/m1/s1 INCHIAUX=RPIQFKWZKMELIW-MOJLMGFTSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297160 SCANS=12963 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297161 PEPMASS=345.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N2O4/c1-4-8-17(22)20-15(11-13(2)3)18(23)21-16(19(24)25)12-14-9-6-5-7-10-14/h5-7,9-10,13,15-16H,11-12H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=GHYIIUAMDDDGKF-HOTGVXAUSA-N PUBMED=AP_200.mzML:scan:2824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297161 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297161 SCANS=12964 59.40731 1061.400024 59.667519 1302.359985 64.640984 1140.609985 69.345177 1247.369995 87.684334 1379.680054 110.905746 1467.22998 142.122238 3455.290039 143.988068 1455.25 148.075729 2252.01001 170.117554 4931.350098 182.909348 1561.300049 190.084885 2093.679932 212.106644 3626.090088 242.493332 1521.869995 254.117615 4849.080078 258.073273 2587.800049 263.175781 2462.899902 273.157227 2558.530029 307.227173 1520.939941 327.20578 2177.5 335.93689 1542.859985 345.178345 62545.820312 366.177551 1575.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016297164 PEPMASS=271.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_glycine (known isomers: 33; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H22N2O4/c1-4-5-6-11(16)15-10(7-9(2)3)13(19)14-8-12(17)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/b6-5+/t10-/m0/s1 INCHIAUX=DJOUCZKLDCRGEZ-PORFMDCZSA-N PUBMED=AP_200.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297164 SCANS=12965 51.742531 1236.160034 55.055099 4611.259766 56.050419 10046.169922 57.0345 1314.089966 58.065929 6947.330078 67.054863 1892.52002 68.050247 5587.5 69.034317 3503.679932 69.998787 1284.859985 70.065948 87996.8125 72.077988 2483.580078 72.081612 27881.099609 74.024467 49003.808594 81.070641 3921.0 82.065941 3937.0 84.045143 3437.610107 84.081451 24950.710938 85.065514 2589.139893 85.076172 1643.619995 85.503197 1465.380005 91.054672 2773.629883 92.55455 2779.189941 93.070343 2331.189941 96.044853 7527.189941 96.081512 7584.740234 98.06057 20297.679688 98.096947 35720.011719 100.112511 15412.910156 102.055473 96198.726562 108.081131 5471.379883 108.940147 1928.050049 110.096832 184257.921875 114.055344 23804.990234 116.070953 173314.96875 124.075768 4906.97998 124.932541 1652.709961 128.070755 29693.919922 129.065811 6291.890137 130.086411 15440.759766 136.075775 8163.120117 138.127563 8216.110352 142.08638 268235.65625 144.10199 308155.46875 146.044769 13203.370117 153.10231 153073.796875 154.086121 26348.119141 157.097488 2139.370117 160.075867 1505.800049 167.834076 1597.810059 168.10173 2226.610107 170.153885 4525.899902 174.07637 18722.890625 176.398972 1576.920044 179.069656 1018.090027 179.081543 54897.0 181.133499 22620.240234 182.117599 75343.382812 197.092117 14551.730469 199.144226 56948.191406 202.107559 15666.320312 202.337921 1716.77002 225.123306 232237.828125 227.14006 4008.949951 227.174728 10279.709961 240.231186 4093.939941 266.125427 1929.089966 271.165161 484154.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016297166 PEPMASS=331.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-glutamate (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H22N2O7/c1-4-7(2)11(16-12(20)8(3)17)13(21)15-9(14(22)23)5-6-10(18)19/h7,9,11H,4-6H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t7-,9-,11-/m0/s1 INCHIAUX=XDFNLQQXJKTGSQ-ARENWVFISA-L PUBMED=AP_200.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297166 SCANS=12966 62.304321 1208.75 63.281219 1140.280029 73.852524 1567.160034 86.097107 15562.280273 95.061096 2301.040039 108.044273 1976.969971 110.060448 2831.169922 112.08744 1946.219971 126.054802 1775.369995 129.138672 1497.849976 132.102158 17570.220703 136.039612 12173.820312 138.055054 22227.929688 150.057343 1793.26001 151.291122 1571.689941 154.049881 7338.22998 156.076797 3152.070068 172.081802 1684.300049 182.04425 4096.339844 190.093307 1430.47998 200.055328 79983.578125 218.087433 5584.529785 263.028015 1669.26001 285.165222 2596.840088 303.176025 7525.600098 331.175262 2195.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016297168 PEPMASS=273.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-aspartate_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H16N2O6/c1-5(2)9(16)13-7(4-8(14)15)10(17)12-6(3)11(18)19/h6-7H,1,4H2,2-3H3,(H,12,17)(H,13,16)(H,14,15)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=JIFZPXNQGMDVDL-BQBZGAKWSA-M PUBMED=AP_200.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297168 SCANS=12967 67.251534 1083.900024 70.065941 100586.40625 72.081596 2059.040039 74.024078 1474.800049 80.125008 1259.130005 84.08149 2078.530029 86.097069 2496.870117 90.055611 7395.799805 91.0588 1957.410034 98.09716 2394.51001 102.128166 1797.48999 103.236923 1265.0 111.450562 1433.300049 112.112328 4742.359863 116.070953 431490.96875 122.026939 3439.820068 129.139069 3300.620117 130.065002 9111.860352 132.861877 1359.050049 138.103149 1463.099976 141.35022 1511.699951 151.983536 2364.580078 158.011414 1359.859985 172.042618 1635.910034 199.123352 3142.429932 222.028748 1516.699951 232.027161 2164.850098 273.162323 2047.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016297170 PEPMASS=396.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tryptophan_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)24-18(21(27)25-12-7-10-19(25)22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,26)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=BQBHZOIDHWPYNO-OALUTQOASA-N PUBMED=AP_200.mzML:scan:2805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297170 SCANS=12968 53.89473 1172.98999 60.328091 1361.109985 76.229797 1525.109985 92.546661 3482.139893 109.672012 1456.349976 117.07032 5571.540039 121.056389 2514.389893 121.065048 42311.0 129.379974 1594.459961 132.080536 2867.909912 143.073074 3426.860107 144.080841 284266.4375 149.096237 2356.169922 161.1073 11241.620117 180.824921 1577.219971 187.086578 15291.049805 193.085892 28518.259766 210.112106 21597.509766 396.42041 3058.570068 END IONS BEGIN IONS TITLE=CCMSLIB00016297172 PEPMASS=418.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tryptophan_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C22H25N3O4/c1-2-3-4-11-20(26)24-18(21(27)25-12-7-10-19(25)22(28)29)13-15-14-23-17-9-6-5-8-16(15)17/h1,5-6,8-9,14,18-19,23H,3-4,7,10-13H2,(H,24,26)(H,28,29)/t18-,19-/m0/s1 INCHIAUX=BQBHZOIDHWPYNO-OALUTQOASA-N PUBMED=AP_200.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297172 SCANS=12969 64.662804 1423.25 90.784622 1301.680054 194.952805 1677.839966 220.838364 1713.859985 232.093536 2916.050049 258.073883 4549.930176 267.128174 1825.030029 346.154022 2607.22998 418.173706 129658.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016297174 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-alanine (known isomers: 18; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(15-11(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-10,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=GFMDONDCJDOUJO-AGROOBSYSA-N PUBMED=AP_200.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297174 SCANS=12970 52.918381 1308.319946 53.9865 1283.640015 71.046417 2538.929932 71.049957 29711.949219 74.024429 3161.449951 85.915787 1233.040039 89.507111 1207.75 90.977257 14327.700195 92.548332 1768.540039 98.06073 1585.689941 101.071373 5210.899902 102.055428 13547.169922 111.966797 1450.819946 120.656349 1513.790039 128.07103 1800.810059 130.086472 11197.070312 153.102234 26400.919922 153.867905 1270.050049 154.086044 2149.330078 171.1129 12754.070312 197.0923 7992.790039 200.127686 3523.709961 215.102844 6217.049805 220.934814 6393.060059 243.133881 28143.509766 243.156479 2345.51001 271.1651 2491.02002 303.351166 1434.089966 END IONS BEGIN IONS TITLE=CCMSLIB00016297175 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_200.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297175 SCANS=12971 58.960831 1187.76001 63.55703 1194.630005 64.840942 1241.869995 67.15052 1065.189941 67.73745 1181.98999 68.025307 1254.189941 72.658943 1192.76001 84.96032 1507.719971 87.044487 9840.419922 90.977364 3343.169922 106.065323 1622.439941 115.039467 4207.649902 115.075821 5889.919922 118.065147 1640.030029 120.044518 11832.0 121.019341 1633.530029 121.065521 2500.169922 130.065277 25443.109375 133.050598 1705.569946 143.070389 38656.199219 144.080902 12263.700195 148.075684 53672.589844 158.048981 1255.329956 158.060104 36381.710938 162.091339 41609.25 172.075439 24229.689453 176.069946 1835.079956 190.069107 2540.899902 190.086304 50125.671875 200.07045 30705.830078 218.081192 84400.023438 234.961563 5173.439941 236.12764 1613.890015 246.112137 2138.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016297178 PEPMASS=418.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tryptophan_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C24H23N3O4/c1-2-8-22(28)26-20(14-17-15-25-19-12-7-6-11-18(17)19)23(29)27-21(24(30)31)13-16-9-4-3-5-10-16/h3-7,9-12,15,20-21,25H,13-14H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=NETGTOHHJYMRQM-SFTDATJTSA-N PUBMED=AP_200.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297178 SCANS=12972 64.662804 1423.25 90.784622 1301.680054 194.952805 1677.839966 220.838364 1713.859985 232.093536 2916.050049 258.073883 4549.930176 267.128174 1825.030029 346.154022 2607.22998 418.173706 129658.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016297180 PEPMASS=299.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H22N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h1,9-10,12,17H,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=QNQSBDJHGOHZDH-JQWIXIFHSA-N PUBMED=AP_200.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297180 SCANS=12973 53.03952 29427.660156 63.936569 9481.160156 77.039093 56090.25 84.814613 9497.129883 91.054802 524231.25 93.070457 1238559.0 95.049637 191705.25 103.05468 721145.1875 105.045189 41852.269531 105.070503 33274.238281 107.049919 31155.490234 118.065353 29425.259766 119.049263 80811.273438 120.057037 13998.179688 121.065063 17377924.0 135.043777 69796.523438 136.076447 16682.740234 146.060074 320676.375 147.04451 74070.03125 147.080139 19431.150391 149.09613 915578.4375 163.06279 27398.740234 164.070541 7197000.5 165.054626 369014.34375 174.06665 11518.740234 174.090683 26881.0 192.101807 605972.6875 193.085953 1970850.0 201.958481 10391.910156 208.060425 1163066.5 226.071121 60514.96875 236.091644 11418059.0 238.143692 24696.490234 254.102158 48820.808594 282.133453 254336.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016297182 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-cysteine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(15)2-3-9(16)12-7(4-14)10(17)13-8(5-20)11(18)19/h7-8,14,20H,2-5H2,1H3,(H,12,16)(H,13,17)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=XEULDGBVRIYKJG-SFYZADRCSA-N PUBMED=AP_200.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297182 SCANS=12974 53.805092 1268.969971 56.050388 63697.609375 57.10326 1348.589966 61.011509 30839.490234 70.06591 1550.660034 71.221008 1290.310059 72.081573 1873.349976 74.024353 4288.799805 74.060799 8346.820312 75.882339 1419.359985 84.044907 3204.620117 84.081352 3334.219971 85.02906 3366.340088 86.097008 3048.72998 87.027046 12987.120117 102.05542 47035.449219 102.062149 2607.370117 104.053291 291452.21875 105.037811 1842.48999 112.039703 2539.810059 112.112343 3388.320068 124.050362 1708.800049 129.138474 3009.199951 133.03186 338012.0625 139.430099 1549.829956 140.034195 5112.390137 150.058365 690533.5 152.101715 2869.209961 158.044586 7999.600098 162.091339 2901.679932 168.058792 5604.709961 181.955276 1660.609985 186.068283 3580.689941 238.038605 2329.77002 256.048523 2597.669922 273.149292 2860.659912 290.178528 1455.089966 307.164551 5985.410156 307.26767 2061.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016297183 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-serine_L-isoleucine (known isomers: 6; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)C(C)=O)C(=O)O INCHI=InChI=1S/C12H20N2O6/c1-4-6(2)9(12(19)20)14-11(18)8(5-15)13-10(17)7(3)16/h6,8-9,15H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t6-,8+,9-/m0/s1 INCHIAUX=GYHBHZCQJHSTGZ-ZQARSLAVSA-N PUBMED=AP_200.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297183 SCANS=12975 58.84877 1149.119995 66.116493 1344.359985 69.070648 8052.529785 83.270737 1165.98999 84.044991 4482.859863 86.097076 298766.125 96.819946 1508.26001 112.039848 2231.48999 120.296532 1409.630005 124.152298 1303.209961 132.102036 308240.28125 140.034363 9723.639648 158.044846 21895.359375 165.787247 1463.310059 171.578766 1363.77002 173.519562 1444.910034 249.283356 1486.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297185 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-arginine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-2-3-10-19(29)27-17(9-6-11-25-22(23)24)20(30)28-18(21(31)32)12-14-13-26-16-8-5-4-7-15(14)16/h3-5,7-8,10,13,17-18,26H,2,6,9,11-12H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H4,23,24,25)/b10-3+/t17-,18-/m0/s1 INCHIAUX=KTIJWRYTLMVFDH-KDDSDRDSSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297185 SCANS=12976 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297187 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_185.mzML:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297187 SCANS=12977 50.631969 1140.5 55.055111 4333.490234 57.070839 17766.859375 61.490791 1197.420044 66.915367 1271.930054 70.065697 1982.709961 75.035797 1678.650024 83.086243 8054.149902 83.484993 1645.209961 96.766937 1571.589966 98.248688 1397.839966 98.984581 7425.52002 101.096649 16763.009766 116.070938 5276.140137 124.999779 1909.619995 140.121948 1346.699951 143.010712 5943.120117 144.081009 3546.02002 199.073151 43814.671875 299.16153 8933.120117 381.320587 2644.790039 399.429565 11250.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016297189 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_185.mzML:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297189 SCANS=12978 50.631969 1140.5 55.055111 4333.490234 57.070839 17766.859375 61.490791 1197.420044 66.915367 1271.930054 70.065697 1982.709961 75.035797 1678.650024 83.086243 8054.149902 83.484993 1645.209961 96.766937 1571.589966 98.248688 1397.839966 98.984581 7425.52002 101.096649 16763.009766 116.070938 5276.140137 124.999779 1909.619995 140.121948 1346.699951 143.010712 5943.120117 144.081009 3546.02002 199.073151 43814.671875 299.16153 8933.120117 381.320587 2644.790039 399.429565 11250.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016297192 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297192 SCANS=12979 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297194 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297194 SCANS=12980 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297196 PEPMASS=444.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-serine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-20(28)24-18(15-26)21(29)25-17(22(30)31)13-14-19(23)27/h16-18,26H,3-15H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)(H,30,31)/t17-,18+/m0/s1 INCHIAUX=CTXDAXGKAJCAPA-ZWKOTPCHSA-N PUBMED=AP_185.mzML:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297196 SCANS=12981 57.070862 8656.580078 58.733601 1513.98999 72.103104 1397.030029 78.546638 1580.650024 83.086212 3468.300049 84.959297 1591.300049 89.060318 3966.419922 98.984612 2541.129883 101.096733 9996.980469 121.06498 6012.790039 133.08609 3373.370117 143.009995 3850.100098 144.080933 3199.610107 147.080551 1972.890015 165.091309 2689.25 186.090698 2161.939941 199.073013 38406.398438 209.118362 2094.419922 215.03862 1770.420044 260.962158 1766.359985 299.161713 22430.179688 315.180328 8064.080078 399.249756 5351.509766 444.245331 3212.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016297198 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-arginine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=N)N INCHI=InChI=1S/C22H30N6O4/c1-2-3-10-19(29)28(22(24)25)11-6-8-16(23)20(30)27-18(21(31)32)12-14-13-26-17-9-5-4-7-15(14)17/h3-5,7,9-10,13,16,18,26H,2,6,8,11-12,23H2,1H3,(H3,24,25)(H,27,30)(H,31,32)/b10-3+/t16-,18-/m0/s1 INCHIAUX=GYGGZYNQYGWCPB-UTJVIKGSSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297198 SCANS=12982 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297200 PEPMASS=444.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-alanine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-18(26)21(29)24-16(2)20(28)25-19(27)15-14-17(23)22(30)31/h16-18,26H,3-15,23H2,1-2H3,(H,24,29)(H,30,31)(H,25,27,28)/t16-,17-,18?/m0/s1 INCHIAUX=PTTVAXSUEKPZHZ-UBFHEZILSA-N PUBMED=AP_185.mzML:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297200 SCANS=12983 57.070862 8656.580078 58.733601 1513.98999 72.103104 1397.030029 78.546638 1580.650024 83.086212 3468.300049 84.959297 1591.300049 89.060318 3966.419922 98.984612 2541.129883 101.096733 9996.980469 121.06498 6012.790039 133.08609 3373.370117 143.009995 3850.100098 144.080933 3199.610107 147.080551 1972.890015 165.091309 2689.25 186.090698 2161.939941 199.073013 38406.398438 209.118362 2094.419922 215.03862 1770.420044 260.962158 1766.359985 299.161713 22430.179688 315.180328 8064.080078 399.249756 5351.509766 444.245331 3212.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016297202 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297202 SCANS=12984 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297204 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297204 SCANS=12985 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297206 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-2-3-10-19(29)27-18(12-14-13-26-16-8-5-4-7-15(14)16)20(30)28-17(21(31)32)9-6-11-25-22(23)24/h2,4-5,7-8,13,17-18,26H,1,3,6,9-12H2,(H,27,29)(H,28,30)(H,31,32)(H4,23,24,25)/t17-,18-/m0/s1 INCHIAUX=AKYDIHUKWKLXLU-ROUUACIJSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297206 SCANS=12986 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297208 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-isoleucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-23-26(32)30-27(28(33)34)24(3)5-2/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,27-/m0/s1 INCHIAUX=SCQYAFKBRUTQRS-UFZATIKXSA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297208 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297208 SCANS=12987 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297210 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-isoleucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-23-26(32)30-27(28(33)34)24(3)5-2/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,27-/m0/s1 INCHIAUX=SCQYAFKBRUTQRS-UFZATIKXSA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297210 SCANS=12988 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297212 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25(2)3)30(35)33-29(26(4)5)31(36)37/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=SEFJAYPXNVHQIB-MFGUWNJPSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297212 SCANS=12989 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297214 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-arginine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-2-3-10-19(29)28-22(24)25-11-6-8-16(23)20(30)27-18(21(31)32)12-14-13-26-17-9-5-4-7-15(14)17/h3-5,7,9-10,13,16,18,26H,2,6,8,11-12,23H2,1H3,(H,27,30)(H,31,32)(H3,24,25,28,29)/b10-3+/t16-,18-/m0/s1 INCHIAUX=SJFWHUJQGGQAOI-UTJVIKGSSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297214 SCANS=12990 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297216 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-arginine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-2-3-10-19(29)27-17(9-6-11-25-22(23)24)20(30)28-18(21(31)32)12-14-13-26-16-8-5-4-7-15(14)16/h2,4-5,7-8,13,17-18,26H,1,3,6,9-12H2,(H,27,29)(H,28,30)(H,31,32)(H4,23,24,25)/t17-,18-/m0/s1 INCHIAUX=PMBJFZMMSZPYKJ-ROUUACIJSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297216 SCANS=12991 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297218 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_185.mzML:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297218 SCANS=12992 50.631969 1140.5 55.055111 4333.490234 57.070839 17766.859375 61.490791 1197.420044 66.915367 1271.930054 70.065697 1982.709961 75.035797 1678.650024 83.086243 8054.149902 83.484993 1645.209961 96.766937 1571.589966 98.248688 1397.839966 98.984581 7425.52002 101.096649 16763.009766 116.070938 5276.140137 124.999779 1909.619995 140.121948 1346.699951 143.010712 5943.120117 144.081009 3546.02002 199.073151 43814.671875 299.16153 8933.120117 381.320587 2644.790039 399.429565 11250.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016297220 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-arginine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-3-13(2)19(29)28-22(24)25-10-6-8-16(23)20(30)27-18(21(31)32)11-14-12-26-17-9-5-4-7-15(14)17/h3-5,7,9,12,16,18,26H,6,8,10-11,23H2,1-2H3,(H,27,30)(H,31,32)(H3,24,25,28,29)/b13-3+/t16-,18-/m0/s1 INCHIAUX=POVLOVCGUXVIFP-MHUZXYEDSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297220 SCANS=12993 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297222 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-2-3-10-19(29)27-18(12-14-13-26-17-9-5-4-7-15(14)17)20(30)28-22(24)25-11-6-8-16(23)21(31)32/h3-5,7,9-10,13,16,18,26H,2,6,8,11-12,23H2,1H3,(H,27,29)(H,31,32)(H3,24,25,28,30)/b10-3+/t16-,18-/m0/s1 INCHIAUX=OTKDSVHJEGWNEO-UTJVIKGSSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297222 SCANS=12994 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297224 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+,29-/m1/s1 INCHIAUX=ZWYCOEOSFZTYGP-IUAQSZDVSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297224 SCANS=12995 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297226 PEPMASS=444.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-glutamine_L-serine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-19(27)25-20(28)14-13-17(23)21(29)24-18(15-26)22(30)31/h16-18,26H,3-15,23H2,1-2H3,(H,24,29)(H,30,31)(H,25,27,28)/t17-,18-/m0/s1 INCHIAUX=AXQCKZXRGDSVQL-ROUUACIJSA-N PUBMED=AP_185.mzML:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297226 SCANS=12996 57.070862 8656.580078 58.733601 1513.98999 72.103104 1397.030029 78.546638 1580.650024 83.086212 3468.300049 84.959297 1591.300049 89.060318 3966.419922 98.984612 2541.129883 101.096733 9996.980469 121.06498 6012.790039 133.08609 3373.370117 143.009995 3850.100098 144.080933 3199.610107 147.080551 1972.890015 165.091309 2689.25 186.090698 2161.939941 199.073013 38406.398438 209.118362 2094.419922 215.03862 1770.420044 260.962158 1766.359985 299.161713 22430.179688 315.180328 8064.080078 399.249756 5351.509766 444.245331 3212.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016297228 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m1/s1 INCHIAUX=AUAVPDRQCCQGBZ-OELXBGIFSA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297228 SCANS=12997 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297230 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m1/s1 INCHIAUX=AUAVPDRQCCQGBZ-OELXBGIFSA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297230 SCANS=12998 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297232 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_185.mzML:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297232 SCANS=12999 50.631969 1140.5 55.055111 4333.490234 57.070839 17766.859375 61.490791 1197.420044 66.915367 1271.930054 70.065697 1982.709961 75.035797 1678.650024 83.086243 8054.149902 83.484993 1645.209961 96.766937 1571.589966 98.248688 1397.839966 98.984581 7425.52002 101.096649 16763.009766 116.070938 5276.140137 124.999779 1909.619995 140.121948 1346.699951 143.010712 5943.120117 144.081009 3546.02002 199.073151 43814.671875 299.16153 8933.120117 381.320587 2644.790039 399.429565 11250.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016297234 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h26-28H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=IQEYOWMJZDJURJ-NSOVKSMOSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297234 SCANS=13000 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297236 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_185.mzML:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297236 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297236 SCANS=13001 50.631969 1140.5 55.055111 4333.490234 57.070839 17766.859375 61.490791 1197.420044 66.915367 1271.930054 70.065697 1982.709961 75.035797 1678.650024 83.086243 8054.149902 83.484993 1645.209961 96.766937 1571.589966 98.248688 1397.839966 98.984581 7425.52002 101.096649 16763.009766 116.070938 5276.140137 124.999779 1909.619995 140.121948 1346.699951 143.010712 5943.120117 144.081009 3546.02002 199.073151 43814.671875 299.16153 8933.120117 381.320587 2644.790039 399.429565 11250.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016297238 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=RYIQFUWFIFVRFQ-YCVJPRETSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297238 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297238 SCANS=13002 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297240 PEPMASS=596.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tryptophan_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)38-32(35(41)39-34(28(2)3)36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=DCSOUCAEFCKWHL-UYLJJLBQSA-N PUBMED=AP_185.mzML:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297240 SCANS=13003 56.44088 1560.97998 67.250504 1793.680054 81.070549 2081.830078 81.560371 1702.069946 81.573013 1734.25 95.086189 1885.939941 100.076317 4664.140137 117.07029 2047.02002 119.086227 2152.709961 122.869858 2126.320068 131.085876 3279.409912 144.080902 131398.109375 145.100647 2848.320068 152.616211 1897.52002 157.101791 2531.679932 159.117233 2533.629883 161.107224 11174.080078 169.100586 2249.600098 171.115829 2240.810059 185.133057 3112.060059 199.148178 5989.799805 213.163757 7703.689941 227.179337 2670.120117 241.195114 4897.77002 243.149185 9142.910156 319.242126 4907.910156 337.252899 11060.030273 497.353363 67113.75 515.364563 18732.119141 616.124146 2223.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016297242 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-3-13(2)19(29)28-18(11-14-12-26-16-8-5-4-7-15(14)16)20(30)27-17(21(31)32)9-6-10-25-22(23)24/h3-5,7-8,12,17-18,26H,6,9-11H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)(H4,23,24,25)/b13-3+/t17-,18-/m0/s1 INCHIAUX=VUJWYUWBTVBUEN-MUIHOCIESA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297242 SCANS=13004 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297244 PEPMASS=444.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-serine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-20(28)24-18(15-26)21(29)25-17(22(30)31)13-14-19(23)27/h16-18,26H,3-15H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=CTXDAXGKAJCAPA-ROUUACIJSA-N PUBMED=AP_185.mzML:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297244 SCANS=13005 57.070862 8656.580078 58.733601 1513.98999 72.103104 1397.030029 78.546638 1580.650024 83.086212 3468.300049 84.959297 1591.300049 89.060318 3966.419922 98.984612 2541.129883 101.096733 9996.980469 121.06498 6012.790039 133.08609 3373.370117 143.009995 3850.100098 144.080933 3199.610107 147.080551 1972.890015 165.091309 2689.25 186.090698 2161.939941 199.073013 38406.398438 209.118362 2094.419922 215.03862 1770.420044 260.962158 1766.359985 299.161713 22430.179688 315.180328 8064.080078 399.249756 5351.509766 444.245331 3212.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016297246 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h13-14,22-23,25-26H,6-12,15-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b14-13-/t25-,26-/m0/s1 INCHIAUX=PYGFNZTYGAXAMI-RQHREDJOSA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297246 SCANS=13006 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297248 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h13-14,22-23,25-26H,6-12,15-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b14-13-/t25-,26-/m0/s1 INCHIAUX=PYGFNZTYGAXAMI-RQHREDJOSA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297248 SCANS=13007 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297250 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-arginine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-2-3-10-19(29)28-22(24)25-11-6-8-16(23)20(30)27-18(21(31)32)12-14-13-26-17-9-5-4-7-15(14)17/h2,4-5,7,9,13,16,18,26H,1,3,6,8,10-12,23H2,(H,27,30)(H,31,32)(H3,24,25,28,29)/t16-,18-/m0/s1 INCHIAUX=DFEPFGJWCHAWLA-WMZOPIPTSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297250 SCANS=13008 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297251 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=UGNJXLUXOQKEJL-OGARUXHRSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297251 SCANS=13009 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297253 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28+,29-/m1/s1 INCHIAUX=UGNJXLUXOQKEJL-ZNKHYAJZSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297253 SCANS=13010 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297255 PEPMASS=444.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-glutamine_L-serine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-20(28)24-17(13-14-19(23)27)21(29)25-18(15-26)22(30)31/h16-18,26H,3-15H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)(H,30,31)/t17-,18-/m0/s1 INCHIAUX=AUZWNWXAEDLBQJ-ROUUACIJSA-N PUBMED=AP_185.mzML:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297255 SCANS=13011 57.070862 8656.580078 58.733601 1513.98999 72.103104 1397.030029 78.546638 1580.650024 83.086212 3468.300049 84.959297 1591.300049 89.060318 3966.419922 98.984612 2541.129883 101.096733 9996.980469 121.06498 6012.790039 133.08609 3373.370117 143.009995 3850.100098 144.080933 3199.610107 147.080551 1972.890015 165.091309 2689.25 186.090698 2161.939941 199.073013 38406.398438 209.118362 2094.419922 215.03862 1770.420044 260.962158 1766.359985 299.161713 22430.179688 315.180328 8064.080078 399.249756 5351.509766 444.245331 3212.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016297258 PEPMASS=444.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-glutamine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-18(26)21(29)25-17(14-15-19(23)27)20(28)24-16(2)22(30)31/h16-18,26H,3-15H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)(H,30,31)/t16-,17-,18?/m0/s1 INCHIAUX=GQDCLSKTRVXCJP-UBFHEZILSA-N PUBMED=AP_185.mzML:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297258 SCANS=13012 57.070862 8656.580078 58.733601 1513.98999 72.103104 1397.030029 78.546638 1580.650024 83.086212 3468.300049 84.959297 1591.300049 89.060318 3966.419922 98.984612 2541.129883 101.096733 9996.980469 121.06498 6012.790039 133.08609 3373.370117 143.009995 3850.100098 144.080933 3199.610107 147.080551 1972.890015 165.091309 2689.25 186.090698 2161.939941 199.073013 38406.398438 209.118362 2094.419922 215.03862 1770.420044 260.962158 1766.359985 299.161713 22430.179688 315.180328 8064.080078 399.249756 5351.509766 444.245331 3212.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016297259 PEPMASS=444.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-serine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-19(27)24-18(15-26)21(29)25-20(28)14-13-17(23)22(30)31/h16-18,26H,3-15,23H2,1-2H3,(H,24,27)(H,30,31)(H,25,28,29)/t17-,18-/m0/s1 INCHIAUX=ROHCPOYOHMVQEO-ROUUACIJSA-N PUBMED=AP_185.mzML:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297259 SCANS=13013 57.070862 8656.580078 58.733601 1513.98999 72.103104 1397.030029 78.546638 1580.650024 83.086212 3468.300049 84.959297 1591.300049 89.060318 3966.419922 98.984612 2541.129883 101.096733 9996.980469 121.06498 6012.790039 133.08609 3373.370117 143.009995 3850.100098 144.080933 3199.610107 147.080551 1972.890015 165.091309 2689.25 186.090698 2161.939941 199.073013 38406.398438 209.118362 2094.419922 215.03862 1770.420044 260.962158 1766.359985 299.161713 22430.179688 315.180328 8064.080078 399.249756 5351.509766 444.245331 3212.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016297262 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-leucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-23-27(32)30-25(28(33)34)22-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b12-11-/t25-/m0/s1 INCHIAUX=BQENGNQWNZSCJE-MQCQLYSJSA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297262 SCANS=13014 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297264 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-leucine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-23-27(32)30-25(28(33)34)22-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b12-11-/t25-/m0/s1 INCHIAUX=BQENGNQWNZSCJE-MQCQLYSJSA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297264 SCANS=13015 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297266 PEPMASS=444.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_D-serine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](CO)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-16(2)11-9-7-5-3-4-6-8-10-12-19(27)24-18(15-26)21(29)25-20(28)14-13-17(23)22(30)31/h16-18,26H,3-15,23H2,1-2H3,(H,24,27)(H,30,31)(H,25,28,29)/t17-,18+/m0/s1 INCHIAUX=ROHCPOYOHMVQEO-ZWKOTPCHSA-N PUBMED=AP_185.mzML:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297266 SCANS=13016 57.070862 8656.580078 58.733601 1513.98999 72.103104 1397.030029 78.546638 1580.650024 83.086212 3468.300049 84.959297 1591.300049 89.060318 3966.419922 98.984612 2541.129883 101.096733 9996.980469 121.06498 6012.790039 133.08609 3373.370117 143.009995 3850.100098 144.080933 3199.610107 147.080551 1972.890015 165.091309 2689.25 186.090698 2161.939941 199.073013 38406.398438 209.118362 2094.419922 215.03862 1770.420044 260.962158 1766.359985 299.161713 22430.179688 315.180328 8064.080078 399.249756 5351.509766 444.245331 3212.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016297268 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(4)5)30(35)32-27(31(36)37)24-25(2)3/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=PGONSRIERDGYRM-MFGUWNJPSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297268 SCANS=13017 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297270 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-2-3-10-19(29)27-18(12-14-13-26-16-8-5-4-7-15(14)16)20(30)28-17(21(31)32)9-6-11-25-22(23)24/h3-5,7-8,10,13,17-18,26H,2,6,9,11-12H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H4,23,24,25)/b10-3+/t17-,18-/m0/s1 INCHIAUX=MYXNGTBPMSNUPA-KDDSDRDSSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297270 SCANS=13018 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297271 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-arginine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-3-13(2)19(29)27-17(9-6-10-25-22(23)24)20(30)28-18(21(31)32)11-14-12-26-16-8-5-4-7-15(14)16/h3-5,7-8,12,17-18,26H,6,9-11H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H4,23,24,25)/b13-3+/t17-,18-/m0/s1 INCHIAUX=WNMGTIKWTMLCHI-MUIHOCIESA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297271 SCANS=13019 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297273 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-arginine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=N)N INCHI=InChI=1S/C22H30N6O4/c1-2-3-10-19(29)28(22(24)25)11-6-8-16(23)20(30)27-18(21(31)32)12-14-13-26-17-9-5-4-7-15(14)17/h2,4-5,7,9,13,16,18,26H,1,3,6,8,10-12,23H2,(H3,24,25)(H,27,30)(H,31,32)/t16-,18-/m0/s1 INCHIAUX=LAXCZRUYPVNDPX-WMZOPIPTSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297273 SCANS=13020 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297276 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(2)3)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=WFXCPULRTRVFSX-YTMVLYRLSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297276 SCANS=13021 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297278 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-2-3-10-19(29)27-18(12-14-13-26-17-9-5-4-7-15(14)17)20(30)28-22(24)25-11-6-8-16(23)21(31)32/h2,4-5,7,9,13,16,18,26H,1,3,6,8,10-12,23H2,(H,27,29)(H,31,32)(H3,24,25,28,30)/t16-,18-/m0/s1 INCHIAUX=BGZDZPKTMKIXPR-WMZOPIPTSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297278 SCANS=13022 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297280 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-28(25(3)4)30(35)33-29(31(36)37)26(5)7-2/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=ZVNOOXRWYTYAIZ-OGARUXHRSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297280 SCANS=13023 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297282 PEPMASS=444.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-glutamine_L-alanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-18(26)21(29)25-19(27)15-14-17(23)20(28)24-16(2)22(30)31/h16-18,26H,3-15,23H2,1-2H3,(H,24,28)(H,30,31)(H,25,27,29)/t16-,17-,18?/m0/s1 INCHIAUX=ZXPOKJIIAWKWPD-UBFHEZILSA-N PUBMED=AP_185.mzML:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297282 SCANS=13024 57.070862 8656.580078 58.733601 1513.98999 72.103104 1397.030029 78.546638 1580.650024 83.086212 3468.300049 84.959297 1591.300049 89.060318 3966.419922 98.984612 2541.129883 101.096733 9996.980469 121.06498 6012.790039 133.08609 3373.370117 143.009995 3850.100098 144.080933 3199.610107 147.080551 1972.890015 165.091309 2689.25 186.090698 2161.939941 199.073013 38406.398438 209.118362 2094.419922 215.03862 1770.420044 260.962158 1766.359985 299.161713 22430.179688 315.180328 8064.080078 399.249756 5351.509766 444.245331 3212.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016297284 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h26-28H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=BBJYUSSXAOEDOQ-NSOVKSMOSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297284 SCANS=13025 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297285 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-arginine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=N)N INCHI=InChI=1S/C22H30N6O4/c1-3-13(2)20(30)28(22(24)25)10-6-8-16(23)19(29)27-18(21(31)32)11-14-12-26-17-9-5-4-7-15(14)17/h3-5,7,9,12,16,18,26H,6,8,10-11,23H2,1-2H3,(H3,24,25)(H,27,29)(H,31,32)/b13-3+/t16-,18-/m0/s1 INCHIAUX=KLAJUEMVXNOOMW-MHUZXYEDSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297285 SCANS=13026 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297287 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m0/s1 INCHIAUX=AUAVPDRQCCQGBZ-UFZATIKXSA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297287 SCANS=13027 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297289 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m0/s1 INCHIAUX=AUAVPDRQCCQGBZ-UFZATIKXSA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297289 SCANS=13028 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297292 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,31)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=OMNYUZHMDZLMRL-AHWVRZQESA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297292 SCANS=13029 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297294 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,31)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=OMNYUZHMDZLMRL-AHWVRZQESA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297294 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297294 SCANS=13030 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297296 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_185.mzML:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297296 SCANS=13031 50.631969 1140.5 55.055111 4333.490234 57.070839 17766.859375 61.490791 1197.420044 66.915367 1271.930054 70.065697 1982.709961 75.035797 1678.650024 83.086243 8054.149902 83.484993 1645.209961 96.766937 1571.589966 98.248688 1397.839966 98.984581 7425.52002 101.096649 16763.009766 116.070938 5276.140137 124.999779 1909.619995 140.121948 1346.699951 143.010712 5943.120117 144.081009 3546.02002 199.073151 43814.671875 299.16153 8933.120117 381.320587 2644.790039 399.429565 11250.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016297297 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_185.mzML:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297297 SCANS=13032 50.631969 1140.5 55.055111 4333.490234 57.070839 17766.859375 61.490791 1197.420044 66.915367 1271.930054 70.065697 1982.709961 75.035797 1678.650024 83.086243 8054.149902 83.484993 1645.209961 96.766937 1571.589966 98.248688 1397.839966 98.984581 7425.52002 101.096649 16763.009766 116.070938 5276.140137 124.999779 1909.619995 140.121948 1346.699951 143.010712 5943.120117 144.081009 3546.02002 199.073151 43814.671875 299.16153 8933.120117 381.320587 2644.790039 399.429565 11250.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016297299 PEPMASS=444.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-alanine_L-glutamine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C22H41N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-18(26)21(29)24-16(2)20(28)25-17(22(30)31)14-15-19(23)27/h16-18,26H,3-15H2,1-2H3,(H2,23,27)(H,24,29)(H,25,28)(H,30,31)/t16-,17-,18?/m0/s1 INCHIAUX=ZFMPRTRZHYIGCV-UBFHEZILSA-N PUBMED=AP_185.mzML:scan:3428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297299 SCANS=13033 57.070862 8656.580078 58.733601 1513.98999 72.103104 1397.030029 78.546638 1580.650024 83.086212 3468.300049 84.959297 1591.300049 89.060318 3966.419922 98.984612 2541.129883 101.096733 9996.980469 121.06498 6012.790039 133.08609 3373.370117 143.009995 3850.100098 144.080933 3199.610107 147.080551 1972.890015 165.091309 2689.25 186.090698 2161.939941 199.073013 38406.398438 209.118362 2094.419922 215.03862 1770.420044 260.962158 1766.359985 299.161713 22430.179688 315.180328 8064.080078 399.249756 5351.509766 444.245331 3212.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016297301 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_185.mzML:scan:3434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297301 SCANS=13034 50.631969 1140.5 55.055111 4333.490234 57.070839 17766.859375 61.490791 1197.420044 66.915367 1271.930054 70.065697 1982.709961 75.035797 1678.650024 83.086243 8054.149902 83.484993 1645.209961 96.766937 1571.589966 98.248688 1397.839966 98.984581 7425.52002 101.096649 16763.009766 116.070938 5276.140137 124.999779 1909.619995 140.121948 1346.699951 143.010712 5943.120117 144.081009 3546.02002 199.073151 43814.671875 299.16153 8933.120117 381.320587 2644.790039 399.429565 11250.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016297303 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297303 SCANS=13035 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297305 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297305 SCANS=13036 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297307 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-25(22-24(2)3)28(34)29-23-27(32)33/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b12-11-/t25-/m0/s1 INCHIAUX=TXJPJQSUVJQPKD-MQCQLYSJSA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297307 SCANS=13037 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297310 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_glycine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-25(22-24(2)3)28(34)29-23-27(32)33/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b12-11-/t25-/m0/s1 INCHIAUX=TXJPJQSUVJQPKD-MQCQLYSJSA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297310 SCANS=13038 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297311 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=ISQIMEBZHYMPHN-AHWVRZQESA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297311 SCANS=13039 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297313 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=ISQIMEBZHYMPHN-AHWVRZQESA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297313 SCANS=13040 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297315 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(26(2)3)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=JNARJUKTHUMGLM-YTMVLYRLSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297315 SCANS=13041 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297317 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=AP_185.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297317 SCANS=13042 50.816261 1510.77002 58.051861 1726.98999 58.408352 1615.26001 68.383209 1934.959961 71.086288 6067.149902 74.71579 1507.319946 76.825951 1709.349976 77.519913 1811.869995 86.097702 1974.77002 88.112709 16799.890625 95.086159 2597.540039 95.803261 1770.050049 105.070061 3386.01001 107.085854 3999.52002 117.070801 1702.189941 119.085693 3541.72998 121.10202 2363.75 131.085419 3367.919922 133.101074 4972.620117 135.116623 2630.949951 143.085632 3947.469971 143.357773 1956.599976 145.101257 5880.060059 147.116821 3710.030029 151.35321 1824.599976 157.101151 5049.27002 159.116501 5086.189941 161.132401 2158.129883 170.1539 34433.0 171.117371 5591.950195 184.169662 3112.469971 185.132675 3848.649902 199.148331 14961.139648 213.163544 9560.990234 227.143478 2316.01001 227.179749 3825.23999 241.195511 5292.660156 250.215744 3322.5 295.241364 2790.080078 319.242126 3095.949951 337.251373 11671.429688 424.357147 95390.890625 442.367859 19205.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016297319 PEPMASS=596.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)39-34(28(2)3)35(41)38-32(36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,41)(H,39,40)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=BSBYHEXCCOVDIS-UYLJJLBQSA-N PUBMED=AP_185.mzML:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297319 SCANS=13043 56.44088 1560.97998 67.250504 1793.680054 81.070549 2081.830078 81.560371 1702.069946 81.573013 1734.25 95.086189 1885.939941 100.076317 4664.140137 117.07029 2047.02002 119.086227 2152.709961 122.869858 2126.320068 131.085876 3279.409912 144.080902 131398.109375 145.100647 2848.320068 152.616211 1897.52002 157.101791 2531.679932 159.117233 2533.629883 161.107224 11174.080078 169.100586 2249.600098 171.115829 2240.810059 185.133057 3112.060059 199.148178 5989.799805 213.163757 7703.689941 227.179337 2670.120117 241.195114 4897.77002 243.149185 9142.910156 319.242126 4907.910156 337.252899 11060.030273 497.353363 67113.75 515.364563 18732.119141 616.124146 2223.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016297321 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_185.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297321 SCANS=13044 56.450661 1497.719971 56.817539 1358.640015 57.487381 1581.310059 62.220181 1530.079956 69.017952 1476.839966 72.045067 7521.169922 94.951218 1717.890015 99.219833 1477.52002 119.085426 2232.139893 128.107147 26155.220703 142.122894 2810.050049 143.085449 2982.060059 145.101593 2904.169922 157.101532 2062.320068 159.116119 3910.310059 171.116486 3462.129883 173.132568 2350.77002 182.154373 2233.850098 199.148315 6209.540039 213.163895 5329.310059 220.240158 1755.780029 241.195633 2060.530029 295.242584 2008.329956 337.251678 5319.689941 382.261688 3473.919922 382.310364 61936.488281 400.321503 24406.640625 418.332428 10412.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297323 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 11; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_185.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297323 SCANS=13045 51.045528 1347.5 58.62302 1442.47998 69.428047 1576.920044 70.010628 1564.290039 72.045082 3009.219971 75.826851 1420.76001 90.916077 1524.670044 96.112679 1641.569946 119.085869 2008.930054 121.101608 1909.939941 125.733559 1577.180054 128.107315 19655.529297 134.073334 1552.699951 142.082336 1722.280029 142.122818 2001.5 143.086136 2526.5 145.101074 3661.939941 145.730652 1663.23999 147.11644 3357.929932 155.832733 1693.449951 156.746246 1774.949951 157.101669 3702.929932 159.116623 3862.679932 163.110947 1985.439941 171.116882 2315.5 173.13237 1723.660034 182.15451 2726.379883 199.148392 7828.149902 202.272293 1662.709961 208.170822 2639.780029 213.163834 3757.689941 218.024368 1856.689941 227.179413 4656.890137 241.195526 3861.48999 288.233124 2872.959961 319.239777 2276.899902 337.251984 7287.640137 382.310333 54775.839844 400.320129 18118.929688 418.328888 4320.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016297325 PEPMASS=443.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-arginine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C22H30N6O4/c1-3-13(2)19(29)27-18(11-14-12-26-17-9-5-4-7-15(14)17)20(30)28-22(24)25-10-6-8-16(23)21(31)32/h3-5,7,9,12,16,18,26H,6,8,10-11,23H2,1-2H3,(H,27,29)(H,31,32)(H3,24,25,28,30)/b13-3+/t16-,18-/m0/s1 INCHIAUX=LWYNMLNXQLEVON-MHUZXYEDSA-N PUBMED=AP_185.mzML:scan:3462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297325 SCANS=13046 51.36879 1162.569946 78.03759 1647.339966 92.546677 3454.469971 96.155724 1650.150024 144.080872 9316.320312 145.084534 7662.350098 146.087753 3020.25 149.023697 3421.149902 165.088898 2031.280029 166.361557 1623.290039 183.099274 5712.319824 189.016235 2825.02002 245.935013 1657.530029 301.140839 3939.47998 313.104095 2477.449951 331.115143 8054.859863 337.349487 1809.959961 356.552765 1983.51001 425.230408 4507.890137 425.346222 2766.27002 443.240723 50397.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016297327 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_199.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297327 SCANS=13047 50.130779 1327.52002 50.86932 1323.26001 54.057709 1214.160034 55.65263 1163.420044 71.08625 3142.389893 71.648689 1487.780029 74.02459 1803.27002 83.574059 1357.869995 84.433823 1543.170044 85.816963 1167.880005 97.30513 1321.069946 99.080856 1856.280029 120.011391 2674.689941 120.995583 2870.199951 121.239502 1488.569946 122.027382 3918.97998 131.246201 1441.310059 131.256454 1508.780029 151.983215 3700.570068 160.304291 1466.599976 195.026291 1774.170044 218.084442 26830.060547 220.099243 2433.659912 241.03093 8273.610352 339.178223 11934.80957 END IONS BEGIN IONS TITLE=CCMSLIB00016297330 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)31-27(29)30-20-17-18-22(28)25(34)32-24(21(2)3)26(35)36/h21-22,24H,4-20,28H2,1-3H3,(H,32,34)(H,35,36)(H3,29,30,31,33)/t22-,24-/m0/s1 INCHIAUX=IUUHCEFQYYWJAE-UPVQGACJSA-N PUBMED=AP_199.mzML:scan:3345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297330 SCANS=13048 54.694321 1662.560059 55.054649 1398.390015 57.070679 6782.529785 57.258678 1606.51001 58.76643 1416.25 71.086067 4708.540039 76.035248 1642.27002 76.142899 1933.420044 85.101852 3942.699951 87.04438 2602.709961 89.06031 57332.679688 95.086342 2441.300049 102.704849 1875.810059 107.070732 3966.060059 119.085648 2137.889893 121.065033 7547.790039 122.075607 1688.310059 123.080719 1945.290039 124.655777 2147.449951 127.071037 1884.26001 127.098244 1827.079956 128.106903 2839.189941 130.086533 4166.649902 133.085922 52200.679688 133.100983 2190.070068 138.091049 3268.709961 144.080856 6921.75 145.101364 2962.060059 146.060196 5046.640137 159.091843 6337.129883 177.112289 19374.759766 186.091019 2345.340088 187.111694 1821.47998 188.070816 20650.349609 199.148239 2657.540039 205.097305 10067.299805 227.141907 2371.600098 239.149582 2556.540039 256.262543 10807.230469 257.266785 9276.860352 283.176971 2165.429932 309.256989 3030.209961 321.96051 1806.160034 327.202148 14837.660156 382.310181 2223.790039 400.322235 18335.490234 512.370911 6645.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016297331 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_199.mzML:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297331 SCANS=13049 55.055229 3078.800049 57.07061 4729.0 60.080391 1361.400024 70.065804 6361.549805 81.07077 1974.98999 83.086197 3073.669922 95.085823 1801.02002 98.985062 1500.670044 101.096519 5630.169922 116.071037 15648.509766 116.459183 1593.709961 117.074608 2335.51001 120.606537 1478.48999 143.011093 2300.209961 144.081024 6124.47998 149.024124 1704.219971 154.733704 1436.079956 164.129669 1549.23999 180.73085 1738.939941 199.072845 12549.830078 299.160797 3053.080078 381.316925 7639.75 399.429688 15894.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016297333 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_199.mzML:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297333 SCANS=13050 55.055229 3078.800049 57.07061 4729.0 60.080391 1361.400024 70.065804 6361.549805 81.07077 1974.98999 83.086197 3073.669922 95.085823 1801.02002 98.985062 1500.670044 101.096519 5630.169922 116.071037 15648.509766 116.459183 1593.709961 117.074608 2335.51001 120.606537 1478.48999 143.011093 2300.209961 144.081024 6124.47998 149.024124 1704.219971 154.733704 1436.079956 164.129669 1549.23999 180.73085 1738.939941 199.072845 12549.830078 299.160797 3053.080078 381.316925 7639.75 399.429688 15894.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016297335 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_199.mzML:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297335 SCANS=13051 55.055229 3078.800049 57.07061 4729.0 60.080391 1361.400024 70.065804 6361.549805 81.07077 1974.98999 83.086197 3073.669922 95.085823 1801.02002 98.985062 1500.670044 101.096519 5630.169922 116.071037 15648.509766 116.459183 1593.709961 117.074608 2335.51001 120.606537 1478.48999 143.011093 2300.209961 144.081024 6124.47998 149.024124 1704.219971 154.733704 1436.079956 164.129669 1549.23999 180.73085 1738.939941 199.072845 12549.830078 299.160797 3053.080078 381.316925 7639.75 399.429688 15894.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016297337 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_199.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297337 SCANS=13052 50.130779 1327.52002 50.86932 1323.26001 54.057709 1214.160034 55.65263 1163.420044 71.08625 3142.389893 71.648689 1487.780029 74.02459 1803.27002 83.574059 1357.869995 84.433823 1543.170044 85.816963 1167.880005 97.30513 1321.069946 99.080856 1856.280029 120.011391 2674.689941 120.995583 2870.199951 121.239502 1488.569946 122.027382 3918.97998 131.246201 1441.310059 131.256454 1508.780029 151.983215 3700.570068 160.304291 1466.599976 195.026291 1774.170044 218.084442 26830.060547 220.099243 2433.659912 241.03093 8273.610352 339.178223 11934.80957 END IONS BEGIN IONS TITLE=CCMSLIB00016297339 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C)C(=N)N INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)32(27(29)30)20-17-18-22(28)25(34)31-24(21(2)3)26(35)36/h21-22,24H,4-20,28H2,1-3H3,(H3,29,30)(H,31,34)(H,35,36)/t22-,24-/m0/s1 INCHIAUX=LXXUGPDAPJTNCK-UPVQGACJSA-N PUBMED=AP_199.mzML:scan:3345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297339 SCANS=13053 54.694321 1662.560059 55.054649 1398.390015 57.070679 6782.529785 57.258678 1606.51001 58.76643 1416.25 71.086067 4708.540039 76.035248 1642.27002 76.142899 1933.420044 85.101852 3942.699951 87.04438 2602.709961 89.06031 57332.679688 95.086342 2441.300049 102.704849 1875.810059 107.070732 3966.060059 119.085648 2137.889893 121.065033 7547.790039 122.075607 1688.310059 123.080719 1945.290039 124.655777 2147.449951 127.071037 1884.26001 127.098244 1827.079956 128.106903 2839.189941 130.086533 4166.649902 133.085922 52200.679688 133.100983 2190.070068 138.091049 3268.709961 144.080856 6921.75 145.101364 2962.060059 146.060196 5046.640137 159.091843 6337.129883 177.112289 19374.759766 186.091019 2345.340088 187.111694 1821.47998 188.070816 20650.349609 199.148239 2657.540039 205.097305 10067.299805 227.141907 2371.600098 239.149582 2556.540039 256.262543 10807.230469 257.266785 9276.860352 283.176971 2165.429932 309.256989 3030.209961 321.96051 1806.160034 327.202148 14837.660156 382.310181 2223.790039 400.322235 18335.490234 512.370911 6645.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016297341 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_199.mzML:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297341 SCANS=13054 55.055229 3078.800049 57.07061 4729.0 60.080391 1361.400024 70.065804 6361.549805 81.07077 1974.98999 83.086197 3073.669922 95.085823 1801.02002 98.985062 1500.670044 101.096519 5630.169922 116.071037 15648.509766 116.459183 1593.709961 117.074608 2335.51001 120.606537 1478.48999 143.011093 2300.209961 144.081024 6124.47998 149.024124 1704.219971 154.733704 1436.079956 164.129669 1549.23999 180.73085 1738.939941 199.072845 12549.830078 299.160797 3053.080078 381.316925 7639.75 399.429688 15894.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016297343 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_199.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297343 SCANS=13055 51.378712 1373.390015 52.246658 1458.369995 53.36356 1278.98999 57.056629 1314.51001 64.558357 1320.51001 65.881844 1311.599976 67.099098 1401.689941 68.855042 1463.300049 71.793282 1476.72998 76.612473 1346.02002 78.493988 1472.52002 83.755142 1510.040039 86.097023 3461.340088 91.054733 6024.850098 95.049667 1940.550049 97.667419 1362.22998 119.049316 18066.890625 123.044197 24294.240234 136.075729 81876.726562 147.044083 12387.790039 165.054642 67019.5625 182.081207 70207.273438 182.097305 3527.459961 217.042145 2319.429932 285.11673 1685.069946 294.296753 1613.859985 317.11676 5484.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016297346 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_199.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297346 SCANS=13056 51.378712 1373.390015 52.246658 1458.369995 53.36356 1278.98999 57.056629 1314.51001 64.558357 1320.51001 65.881844 1311.599976 67.099098 1401.689941 68.855042 1463.300049 71.793282 1476.72998 76.612473 1346.02002 78.493988 1472.52002 83.755142 1510.040039 86.097023 3461.340088 91.054733 6024.850098 95.049667 1940.550049 97.667419 1362.22998 119.049316 18066.890625 123.044197 24294.240234 136.075729 81876.726562 147.044083 12387.790039 165.054642 67019.5625 182.081207 70207.273438 182.097305 3527.459961 217.042145 2319.429932 285.11673 1685.069946 294.296753 1613.859985 317.11676 5484.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016297348 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_199.mzML:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297348 SCANS=13057 55.055229 3078.800049 57.07061 4729.0 60.080391 1361.400024 70.065804 6361.549805 81.07077 1974.98999 83.086197 3073.669922 95.085823 1801.02002 98.985062 1500.670044 101.096519 5630.169922 116.071037 15648.509766 116.459183 1593.709961 117.074608 2335.51001 120.606537 1478.48999 143.011093 2300.209961 144.081024 6124.47998 149.024124 1704.219971 154.733704 1436.079956 164.129669 1549.23999 180.73085 1738.939941 199.072845 12549.830078 299.160797 3053.080078 381.316925 7639.75 399.429688 15894.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016297350 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_199.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297350 SCANS=13058 51.378712 1373.390015 52.246658 1458.369995 53.36356 1278.98999 57.056629 1314.51001 64.558357 1320.51001 65.881844 1311.599976 67.099098 1401.689941 68.855042 1463.300049 71.793282 1476.72998 76.612473 1346.02002 78.493988 1472.52002 83.755142 1510.040039 86.097023 3461.340088 91.054733 6024.850098 95.049667 1940.550049 97.667419 1362.22998 119.049316 18066.890625 123.044197 24294.240234 136.075729 81876.726562 147.044083 12387.790039 165.054642 67019.5625 182.081207 70207.273438 182.097305 3527.459961 217.042145 2319.429932 285.11673 1685.069946 294.296753 1613.859985 317.11676 5484.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016297352 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-valine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)32-24(21(2)3)25(34)31-22(26(35)36)18-17-20-30-27(28)29/h21-22,24H,4-20H2,1-3H3,(H,31,34)(H,32,33)(H,35,36)(H4,28,29,30)/t22-,24-/m0/s1 INCHIAUX=RRKBIHLNCKXNBW-UPVQGACJSA-N PUBMED=AP_199.mzML:scan:3345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297352 SCANS=13059 54.694321 1662.560059 55.054649 1398.390015 57.070679 6782.529785 57.258678 1606.51001 58.76643 1416.25 71.086067 4708.540039 76.035248 1642.27002 76.142899 1933.420044 85.101852 3942.699951 87.04438 2602.709961 89.06031 57332.679688 95.086342 2441.300049 102.704849 1875.810059 107.070732 3966.060059 119.085648 2137.889893 121.065033 7547.790039 122.075607 1688.310059 123.080719 1945.290039 124.655777 2147.449951 127.071037 1884.26001 127.098244 1827.079956 128.106903 2839.189941 130.086533 4166.649902 133.085922 52200.679688 133.100983 2190.070068 138.091049 3268.709961 144.080856 6921.75 145.101364 2962.060059 146.060196 5046.640137 159.091843 6337.129883 177.112289 19374.759766 186.091019 2345.340088 187.111694 1821.47998 188.070816 20650.349609 199.148239 2657.540039 205.097305 10067.299805 227.141907 2371.600098 239.149582 2556.540039 256.262543 10807.230469 257.266785 9276.860352 283.176971 2165.429932 309.256989 3030.209961 321.96051 1806.160034 327.202148 14837.660156 382.310181 2223.790039 400.322235 18335.490234 512.370911 6645.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016297354 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_199.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297354 SCANS=13060 51.378712 1373.390015 52.246658 1458.369995 53.36356 1278.98999 57.056629 1314.51001 64.558357 1320.51001 65.881844 1311.599976 67.099098 1401.689941 68.855042 1463.300049 71.793282 1476.72998 76.612473 1346.02002 78.493988 1472.52002 83.755142 1510.040039 86.097023 3461.340088 91.054733 6024.850098 95.049667 1940.550049 97.667419 1362.22998 119.049316 18066.890625 123.044197 24294.240234 136.075729 81876.726562 147.044083 12387.790039 165.054642 67019.5625 182.081207 70207.273438 182.097305 3527.459961 217.042145 2319.429932 285.11673 1685.069946 294.296753 1613.859985 317.11676 5484.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016297356 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)31-22(18-17-20-30-27(28)29)25(34)32-24(21(2)3)26(35)36/h21-22,24H,4-20H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H4,28,29,30)/t22-,24-/m0/s1 INCHIAUX=ONNRNWYPYKAFEO-UPVQGACJSA-N PUBMED=AP_199.mzML:scan:3345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297356 SCANS=13061 54.694321 1662.560059 55.054649 1398.390015 57.070679 6782.529785 57.258678 1606.51001 58.76643 1416.25 71.086067 4708.540039 76.035248 1642.27002 76.142899 1933.420044 85.101852 3942.699951 87.04438 2602.709961 89.06031 57332.679688 95.086342 2441.300049 102.704849 1875.810059 107.070732 3966.060059 119.085648 2137.889893 121.065033 7547.790039 122.075607 1688.310059 123.080719 1945.290039 124.655777 2147.449951 127.071037 1884.26001 127.098244 1827.079956 128.106903 2839.189941 130.086533 4166.649902 133.085922 52200.679688 133.100983 2190.070068 138.091049 3268.709961 144.080856 6921.75 145.101364 2962.060059 146.060196 5046.640137 159.091843 6337.129883 177.112289 19374.759766 186.091019 2345.340088 187.111694 1821.47998 188.070816 20650.349609 199.148239 2657.540039 205.097305 10067.299805 227.141907 2371.600098 239.149582 2556.540039 256.262543 10807.230469 257.266785 9276.860352 283.176971 2165.429932 309.256989 3030.209961 321.96051 1806.160034 327.202148 14837.660156 382.310181 2223.790039 400.322235 18335.490234 512.370911 6645.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016297358 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_199.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297358 SCANS=13062 50.130779 1327.52002 50.86932 1323.26001 54.057709 1214.160034 55.65263 1163.420044 71.08625 3142.389893 71.648689 1487.780029 74.02459 1803.27002 83.574059 1357.869995 84.433823 1543.170044 85.816963 1167.880005 97.30513 1321.069946 99.080856 1856.280029 120.011391 2674.689941 120.995583 2870.199951 121.239502 1488.569946 122.027382 3918.97998 131.246201 1441.310059 131.256454 1508.780029 151.983215 3700.570068 160.304291 1466.599976 195.026291 1774.170044 218.084442 26830.060547 220.099243 2433.659912 241.03093 8273.610352 339.178223 11934.80957 END IONS BEGIN IONS TITLE=CCMSLIB00016297360 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_199.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297360 SCANS=13063 51.378712 1373.390015 52.246658 1458.369995 53.36356 1278.98999 57.056629 1314.51001 64.558357 1320.51001 65.881844 1311.599976 67.099098 1401.689941 68.855042 1463.300049 71.793282 1476.72998 76.612473 1346.02002 78.493988 1472.52002 83.755142 1510.040039 86.097023 3461.340088 91.054733 6024.850098 95.049667 1940.550049 97.667419 1362.22998 119.049316 18066.890625 123.044197 24294.240234 136.075729 81876.726562 147.044083 12387.790039 165.054642 67019.5625 182.081207 70207.273438 182.097305 3527.459961 217.042145 2319.429932 285.11673 1685.069946 294.296753 1613.859985 317.11676 5484.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016297362 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-valine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)31-24(21(2)3)25(34)32-27(29)30-20-17-18-22(28)26(35)36/h21-22,24H,4-20,28H2,1-3H3,(H,31,33)(H,35,36)(H3,29,30,32,34)/t22-,24-/m0/s1 INCHIAUX=DPSQLMCRAOBEGZ-UPVQGACJSA-N PUBMED=AP_199.mzML:scan:3345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297362 SCANS=13064 54.694321 1662.560059 55.054649 1398.390015 57.070679 6782.529785 57.258678 1606.51001 58.76643 1416.25 71.086067 4708.540039 76.035248 1642.27002 76.142899 1933.420044 85.101852 3942.699951 87.04438 2602.709961 89.06031 57332.679688 95.086342 2441.300049 102.704849 1875.810059 107.070732 3966.060059 119.085648 2137.889893 121.065033 7547.790039 122.075607 1688.310059 123.080719 1945.290039 124.655777 2147.449951 127.071037 1884.26001 127.098244 1827.079956 128.106903 2839.189941 130.086533 4166.649902 133.085922 52200.679688 133.100983 2190.070068 138.091049 3268.709961 144.080856 6921.75 145.101364 2962.060059 146.060196 5046.640137 159.091843 6337.129883 177.112289 19374.759766 186.091019 2345.340088 187.111694 1821.47998 188.070816 20650.349609 199.148239 2657.540039 205.097305 10067.299805 227.141907 2371.600098 239.149582 2556.540039 256.262543 10807.230469 257.266785 9276.860352 283.176971 2165.429932 309.256989 3030.209961 321.96051 1806.160034 327.202148 14837.660156 382.310181 2223.790039 400.322235 18335.490234 512.370911 6645.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016297364 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_199.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297364 SCANS=13065 50.130779 1327.52002 50.86932 1323.26001 54.057709 1214.160034 55.65263 1163.420044 71.08625 3142.389893 71.648689 1487.780029 74.02459 1803.27002 83.574059 1357.869995 84.433823 1543.170044 85.816963 1167.880005 97.30513 1321.069946 99.080856 1856.280029 120.011391 2674.689941 120.995583 2870.199951 121.239502 1488.569946 122.027382 3918.97998 131.246201 1441.310059 131.256454 1508.780029 151.983215 3700.570068 160.304291 1466.599976 195.026291 1774.170044 218.084442 26830.060547 220.099243 2433.659912 241.03093 8273.610352 339.178223 11934.80957 END IONS BEGIN IONS TITLE=CCMSLIB00016297366 PEPMASS=573.464 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C35H60N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32(38)37-33(29(2)3)34(39)36-31(35(40)41)28-30-25-22-21-23-26-30/h21-23,25-26,29,31,33H,4-20,24,27-28H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)/t31-,33-/m0/s1 INCHIAUX=JLSYOLPTOAEQQR-WEZIJMHWSA-N PUBMED=AP_199.mzML:scan:3236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297366 SCANS=13066 57.49334 1538.930054 63.781212 1571.219971 81.443527 1731.810059 83.536781 1631.780029 85.674698 1827.810059 86.09713 15489.410156 97.461983 1801.219971 109.101471 2040.790039 133.101944 2356.139893 145.1017 7501.930176 149.133148 2858.22998 159.116837 2355.389893 160.694138 1931.119995 184.169861 13262.009766 199.148819 3021.879883 201.196259 35984.289062 205.50238 2006.550049 213.16452 2043.75 284.382599 1985.449951 309.258484 6929.740234 329.542938 2074.860107 398.639526 2470.090088 457.381561 2748.840088 458.364594 2919.179932 475.388489 11619.709961 555.450195 5924.720215 573.463562 52430.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297368 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_199.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297368 SCANS=13067 50.130779 1327.52002 50.86932 1323.26001 54.057709 1214.160034 55.65263 1163.420044 71.08625 3142.389893 71.648689 1487.780029 74.02459 1803.27002 83.574059 1357.869995 84.433823 1543.170044 85.816963 1167.880005 97.30513 1321.069946 99.080856 1856.280029 120.011391 2674.689941 120.995583 2870.199951 121.239502 1488.569946 122.027382 3918.97998 131.246201 1441.310059 131.256454 1508.780029 151.983215 3700.570068 160.304291 1466.599976 195.026291 1774.170044 218.084442 26830.060547 220.099243 2433.659912 241.03093 8273.610352 339.178223 11934.80957 END IONS BEGIN IONS TITLE=CCMSLIB00016297370 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_199.mzML:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297370 SCANS=13068 55.055229 3078.800049 57.07061 4729.0 60.080391 1361.400024 70.065804 6361.549805 81.07077 1974.98999 83.086197 3073.669922 95.085823 1801.02002 98.985062 1500.670044 101.096519 5630.169922 116.071037 15648.509766 116.459183 1593.709961 117.074608 2335.51001 120.606537 1478.48999 143.011093 2300.209961 144.081024 6124.47998 149.024124 1704.219971 154.733704 1436.079956 164.129669 1549.23999 180.73085 1738.939941 199.072845 12549.830078 299.160797 3053.080078 381.316925 7639.75 399.429688 15894.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016297372 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_199.mzML:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297372 SCANS=13069 55.055229 3078.800049 57.07061 4729.0 60.080391 1361.400024 70.065804 6361.549805 81.07077 1974.98999 83.086197 3073.669922 95.085823 1801.02002 98.985062 1500.670044 101.096519 5630.169922 116.071037 15648.509766 116.459183 1593.709961 117.074608 2335.51001 120.606537 1478.48999 143.011093 2300.209961 144.081024 6124.47998 149.024124 1704.219971 154.733704 1436.079956 164.129669 1549.23999 180.73085 1738.939941 199.072845 12549.830078 299.160797 3053.080078 381.316925 7639.75 399.429688 15894.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016297374 PEPMASS=573.464 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C35H60N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32(38)36-31(28-30-25-22-21-23-26-30)34(39)37-33(29(2)3)35(40)41/h21-23,25-26,29,31,33H,4-20,24,27-28H2,1-3H3,(H,36,38)(H,37,39)(H,40,41)/t31-,33-/m0/s1 INCHIAUX=MZBOVCKBUJZWFC-WEZIJMHWSA-N PUBMED=AP_199.mzML:scan:3236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297374 SCANS=13070 57.49334 1538.930054 63.781212 1571.219971 81.443527 1731.810059 83.536781 1631.780029 85.674698 1827.810059 86.09713 15489.410156 97.461983 1801.219971 109.101471 2040.790039 133.101944 2356.139893 145.1017 7501.930176 149.133148 2858.22998 159.116837 2355.389893 160.694138 1931.119995 184.169861 13262.009766 199.148819 3021.879883 201.196259 35984.289062 205.50238 2006.550049 213.16452 2043.75 284.382599 1985.449951 309.258484 6929.740234 329.542938 2074.860107 398.639526 2470.090088 457.381561 2748.840088 458.364594 2919.179932 475.388489 11619.709961 555.450195 5924.720215 573.463562 52430.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297376 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_199.mzML:scan:3292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297376 SCANS=13071 55.055229 3078.800049 57.07061 4729.0 60.080391 1361.400024 70.065804 6361.549805 81.07077 1974.98999 83.086197 3073.669922 95.085823 1801.02002 98.985062 1500.670044 101.096519 5630.169922 116.071037 15648.509766 116.459183 1593.709961 117.074608 2335.51001 120.606537 1478.48999 143.011093 2300.209961 144.081024 6124.47998 149.024124 1704.219971 154.733704 1436.079956 164.129669 1549.23999 180.73085 1738.939941 199.072845 12549.830078 299.160797 3053.080078 381.316925 7639.75 399.429688 15894.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016297378 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_199.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297378 SCANS=13072 51.378712 1373.390015 52.246658 1458.369995 53.36356 1278.98999 57.056629 1314.51001 64.558357 1320.51001 65.881844 1311.599976 67.099098 1401.689941 68.855042 1463.300049 71.793282 1476.72998 76.612473 1346.02002 78.493988 1472.52002 83.755142 1510.040039 86.097023 3461.340088 91.054733 6024.850098 95.049667 1940.550049 97.667419 1362.22998 119.049316 18066.890625 123.044197 24294.240234 136.075729 81876.726562 147.044083 12387.790039 165.054642 67019.5625 182.081207 70207.273438 182.097305 3527.459961 217.042145 2319.429932 285.11673 1685.069946 294.296753 1613.859985 317.11676 5484.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016297380 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_199.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297380 SCANS=13073 50.130779 1327.52002 50.86932 1323.26001 54.057709 1214.160034 55.65263 1163.420044 71.08625 3142.389893 71.648689 1487.780029 74.02459 1803.27002 83.574059 1357.869995 84.433823 1543.170044 85.816963 1167.880005 97.30513 1321.069946 99.080856 1856.280029 120.011391 2674.689941 120.995583 2870.199951 121.239502 1488.569946 122.027382 3918.97998 131.246201 1441.310059 131.256454 1508.780029 151.983215 3700.570068 160.304291 1466.599976 195.026291 1774.170044 218.084442 26830.060547 220.099243 2433.659912 241.03093 8273.610352 339.178223 11934.80957 END IONS BEGIN IONS TITLE=CCMSLIB00016297382 PEPMASS=505.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-isoleucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C30H52N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(33)31-27(24(4)7-2)29(34)32-28(30(35)36)25(5)8-3/h12-13,15-16,18-19,24-25,27-28H,6-11,14,17,20-23H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/b13-12-,16-15-,19-18-/t24-,25+,27-,28+/m1/s1 INCHIAUX=GDIWLFZEZLTELA-FEQYXGRASA-N PUBMED=AP_181.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297382 SCANS=13074 63.401039 1450.530029 68.577797 1687.099976 77.81562 1647.130005 78.715363 1747.790039 79.43499 1537.640015 80.256332 1714.709961 81.07074 1704.420044 82.716423 1548.060059 86.096939 4850.859863 86.205833 1704.609985 92.553528 2245.080078 107.085632 2784.600098 114.091637 6624.810059 121.720261 2165.419922 131.118011 32063.039062 133.101196 2844.300049 135.116928 3835.629883 145.100876 3497.040039 157.10112 2887.290039 159.117401 2336.73999 161.132019 2098.179932 213.161041 4728.109863 215.179352 2733.600098 229.161102 2462.860107 229.193512 2298.379883 230.754608 1876.050049 250.85141 2033.680054 297.219147 1909.869995 321.257385 4445.120117 339.267242 5180.629883 441.382141 3285.879883 469.378967 59275.199219 487.388275 5859.649902 493.066193 2011.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016297384 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)31-27(29)30-20-17-18-22(28)25(34)32-24(21(2)3)26(35)36/h21-22,24H,4-20,28H2,1-3H3,(H,32,34)(H,35,36)(H3,29,30,31,33)/t22-,24-/m0/s1 INCHIAUX=IUUHCEFQYYWJAE-UPVQGACJSA-N PUBMED=AP_181.mzML:scan:3367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297384 SCANS=13075 53.627769 1484.890015 57.070751 3440.879883 60.293819 1543.819946 63.68084 1485.719971 63.710918 1638.589966 71.086212 5620.149902 73.065224 2321.699951 85.101646 3091.969971 87.044548 2602.300049 89.060341 95631.328125 105.070198 4856.27002 107.070587 5549.839844 107.736107 2168.030029 108.324173 1799.01001 121.064842 5527.049805 130.086426 4075.189941 133.086014 106183.242188 144.081528 3189.659912 146.059692 6110.77002 151.096725 2754.52002 159.091614 5887.160156 166.414642 1901.97998 170.117599 8423.480469 177.112183 30330.910156 186.185349 4839.75 187.186996 2845.070068 188.070679 12748.870117 195.122787 1966.569946 205.09761 6226.200195 221.138794 3943.550049 239.148895 6204.009766 256.263397 56671.050781 257.240784 3788.27002 257.266846 50531.980469 283.175934 6046.470215 327.201141 39102.0 353.726074 2105.320068 512.33429 5727.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016297386 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_181.mzML:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297386 SCANS=13076 55.055229 9590.830078 57.06823 2348.02002 57.070808 26237.380859 66.004303 1583.810059 67.054977 1640.51001 69.070648 2131.25 70.065941 82376.703125 71.063004 2745.76001 71.069366 16019.709961 78.722893 1541.22998 81.070633 3624.01001 83.086159 15821.150391 93.07048 2588.389893 95.086197 3125.48999 97.101646 1664.140015 98.984756 13029.769531 100.347527 1589.540039 101.096581 25687.25 103.112137 1543.060059 109.10128 2518.850098 116.070953 204319.390625 117.066513 3796.73999 117.074333 56358.019531 119.60878 1550.300049 121.101562 3095.47998 125.000008 6491.649902 135.117722 1775.619995 142.122467 1859.530029 143.010773 10383.620117 144.081482 2661.719971 149.023849 2610.300049 199.054276 3958.189941 199.073044 78744.15625 235.071701 1541.819946 243.09964 1995.800049 255.712631 1687.77002 266.256805 1841.079956 267.826904 1764.469971 269.553406 1692.26001 278.777649 1484.069946 299.162201 16972.699219 335.315186 6519.259766 381.319305 91275.6875 399.429474 7950.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016297387 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_181.mzML:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297387 SCANS=13077 55.055229 9590.830078 57.06823 2348.02002 57.070808 26237.380859 66.004303 1583.810059 67.054977 1640.51001 69.070648 2131.25 70.065941 82376.703125 71.063004 2745.76001 71.069366 16019.709961 78.722893 1541.22998 81.070633 3624.01001 83.086159 15821.150391 93.07048 2588.389893 95.086197 3125.48999 97.101646 1664.140015 98.984756 13029.769531 100.347527 1589.540039 101.096581 25687.25 103.112137 1543.060059 109.10128 2518.850098 116.070953 204319.390625 117.066513 3796.73999 117.074333 56358.019531 119.60878 1550.300049 121.101562 3095.47998 125.000008 6491.649902 135.117722 1775.619995 142.122467 1859.530029 143.010773 10383.620117 144.081482 2661.719971 149.023849 2610.300049 199.054276 3958.189941 199.073044 78744.15625 235.071701 1541.819946 243.09964 1995.800049 255.712631 1687.77002 266.256805 1841.079956 267.826904 1764.469971 269.553406 1692.26001 278.777649 1484.069946 299.162201 16972.699219 335.315186 6519.259766 381.319305 91275.6875 399.429474 7950.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016297390 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-cysteine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-11-15(22)20-16(13(2)21)17(23)19-14(12-26)18(24)25/h13-14,16,21,26H,3-12H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14+,16+/m1/s1 INCHIAUX=PMLVNRTYBHMMAW-YCPHGPKFSA-N PUBMED=AP_181.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297390 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297390 SCANS=13078 51.278221 1485.73999 57.10202 1183.420044 62.209511 1307.72998 72.081444 5923.140137 72.45443 1283.160034 77.806648 1350.98999 84.081459 8189.930176 92.553093 2205.98999 112.112457 5864.540039 126.145576 1500.180054 130.064743 2057.98999 131.115555 1576.119995 146.034698 4170.709961 149.023529 28995.289062 167.034103 2490.969971 175.061584 6772.390137 177.113708 3103.620117 203.092743 91627.789062 220.087631 1686.23999 263.127594 1596.640015 275.926636 1546.810059 291.124847 2504.860107 312.57312 1791.709961 320.150604 52972.488281 391.223846 52148.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297392 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-methionine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-14(11-12-26-2)17(23)20-15(13-21)18(24)25/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m1/s1 INCHIAUX=XPHJIYGLOBUEFG-CABCVRRESA-N PUBMED=AP_181.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297392 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297392 SCANS=13079 51.278221 1485.73999 57.10202 1183.420044 62.209511 1307.72998 72.081444 5923.140137 72.45443 1283.160034 77.806648 1350.98999 84.081459 8189.930176 92.553093 2205.98999 112.112457 5864.540039 126.145576 1500.180054 130.064743 2057.98999 131.115555 1576.119995 146.034698 4170.709961 149.023529 28995.289062 167.034103 2490.969971 175.061584 6772.390137 177.113708 3103.620117 203.092743 91627.789062 220.087631 1686.23999 263.127594 1596.640015 275.926636 1546.810059 291.124847 2504.860107 312.57312 1791.709961 320.150604 52972.488281 391.223846 52148.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297394 PEPMASS=505.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-isoleucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C30H52N2O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(33)31-27(24(4)7-2)29(34)32-28(30(35)36)25(5)8-3/h12-13,15-16,18-19,24-25,27-28H,6-11,14,17,20-23H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/b13-12-,16-15-,19-18-/t24-,25-,27-,28-/m0/s1 INCHIAUX=GDIWLFZEZLTELA-LQYUSYCYSA-N PUBMED=AP_181.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297394 SCANS=13080 63.401039 1450.530029 68.577797 1687.099976 77.81562 1647.130005 78.715363 1747.790039 79.43499 1537.640015 80.256332 1714.709961 81.07074 1704.420044 82.716423 1548.060059 86.096939 4850.859863 86.205833 1704.609985 92.553528 2245.080078 107.085632 2784.600098 114.091637 6624.810059 121.720261 2165.419922 131.118011 32063.039062 133.101196 2844.300049 135.116928 3835.629883 145.100876 3497.040039 157.10112 2887.290039 159.117401 2336.73999 161.132019 2098.179932 213.161041 4728.109863 215.179352 2733.600098 229.161102 2462.860107 229.193512 2298.379883 230.754608 1876.050049 250.85141 2033.680054 297.219147 1909.869995 321.257385 4445.120117 339.267242 5180.629883 441.382141 3285.879883 469.378967 59275.199219 487.388275 5859.649902 493.066193 2011.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016297396 PEPMASS=505.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-isoleucine_L-leucine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C30H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(33)32-28(25(5)7-2)29(34)31-26(30(35)36)23-24(3)4/h11-12,14-15,17-18,24-26,28H,6-10,13,16,19-23H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/b12-11-,15-14-,18-17-/t25-,26+,28-/m1/s1 INCHIAUX=GFWKLJXPYAAOSR-NBZLUXOJSA-N PUBMED=AP_181.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297396 SCANS=13081 63.401039 1450.530029 68.577797 1687.099976 77.81562 1647.130005 78.715363 1747.790039 79.43499 1537.640015 80.256332 1714.709961 81.07074 1704.420044 82.716423 1548.060059 86.096939 4850.859863 86.205833 1704.609985 92.553528 2245.080078 107.085632 2784.600098 114.091637 6624.810059 121.720261 2165.419922 131.118011 32063.039062 133.101196 2844.300049 135.116928 3835.629883 145.100876 3497.040039 157.10112 2887.290039 159.117401 2336.73999 161.132019 2098.179932 213.161041 4728.109863 215.179352 2733.600098 229.161102 2462.860107 229.193512 2298.379883 230.754608 1876.050049 250.85141 2033.680054 297.219147 1909.869995 321.257385 4445.120117 339.267242 5180.629883 441.382141 3285.879883 469.378967 59275.199219 487.388275 5859.649902 493.066193 2011.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016297398 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_181.mzML:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297398 SCANS=13082 55.055229 9590.830078 57.06823 2348.02002 57.070808 26237.380859 66.004303 1583.810059 67.054977 1640.51001 69.070648 2131.25 70.065941 82376.703125 71.063004 2745.76001 71.069366 16019.709961 78.722893 1541.22998 81.070633 3624.01001 83.086159 15821.150391 93.07048 2588.389893 95.086197 3125.48999 97.101646 1664.140015 98.984756 13029.769531 100.347527 1589.540039 101.096581 25687.25 103.112137 1543.060059 109.10128 2518.850098 116.070953 204319.390625 117.066513 3796.73999 117.074333 56358.019531 119.60878 1550.300049 121.101562 3095.47998 125.000008 6491.649902 135.117722 1775.619995 142.122467 1859.530029 143.010773 10383.620117 144.081482 2661.719971 149.023849 2610.300049 199.054276 3958.189941 199.073044 78744.15625 235.071701 1541.819946 243.09964 1995.800049 255.712631 1687.77002 266.256805 1841.079956 267.826904 1764.469971 269.553406 1692.26001 278.777649 1484.069946 299.162201 16972.699219 335.315186 6519.259766 381.319305 91275.6875 399.429474 7950.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016297400 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-cysteine_L-threonine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-11-15(22)19-14(12-26)17(23)20-16(13(2)21)18(24)25/h13-14,16,21,26H,3-12H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14+,16+/m1/s1 INCHIAUX=OCKGZIYGGOTEEU-YCPHGPKFSA-N PUBMED=AP_181.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297400 SCANS=13083 51.278221 1485.73999 57.10202 1183.420044 62.209511 1307.72998 72.081444 5923.140137 72.45443 1283.160034 77.806648 1350.98999 84.081459 8189.930176 92.553093 2205.98999 112.112457 5864.540039 126.145576 1500.180054 130.064743 2057.98999 131.115555 1576.119995 146.034698 4170.709961 149.023529 28995.289062 167.034103 2490.969971 175.061584 6772.390137 177.113708 3103.620117 203.092743 91627.789062 220.087631 1686.23999 263.127594 1596.640015 275.926636 1546.810059 291.124847 2504.860107 312.57312 1791.709961 320.150604 52972.488281 391.223846 52148.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297402 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C)C(=N)N INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)32(27(29)30)20-17-18-22(28)25(34)31-24(21(2)3)26(35)36/h21-22,24H,4-20,28H2,1-3H3,(H3,29,30)(H,31,34)(H,35,36)/t22-,24-/m0/s1 INCHIAUX=LXXUGPDAPJTNCK-UPVQGACJSA-N PUBMED=AP_181.mzML:scan:3367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297402 SCANS=13084 53.627769 1484.890015 57.070751 3440.879883 60.293819 1543.819946 63.68084 1485.719971 63.710918 1638.589966 71.086212 5620.149902 73.065224 2321.699951 85.101646 3091.969971 87.044548 2602.300049 89.060341 95631.328125 105.070198 4856.27002 107.070587 5549.839844 107.736107 2168.030029 108.324173 1799.01001 121.064842 5527.049805 130.086426 4075.189941 133.086014 106183.242188 144.081528 3189.659912 146.059692 6110.77002 151.096725 2754.52002 159.091614 5887.160156 166.414642 1901.97998 170.117599 8423.480469 177.112183 30330.910156 186.185349 4839.75 187.186996 2845.070068 188.070679 12748.870117 195.122787 1966.569946 205.09761 6226.200195 221.138794 3943.550049 239.148895 6204.009766 256.263397 56671.050781 257.240784 3788.27002 257.266846 50531.980469 283.175934 6046.470215 327.201141 39102.0 353.726074 2105.320068 512.33429 5727.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016297404 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_181.mzML:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297404 SCANS=13085 55.055229 9590.830078 57.06823 2348.02002 57.070808 26237.380859 66.004303 1583.810059 67.054977 1640.51001 69.070648 2131.25 70.065941 82376.703125 71.063004 2745.76001 71.069366 16019.709961 78.722893 1541.22998 81.070633 3624.01001 83.086159 15821.150391 93.07048 2588.389893 95.086197 3125.48999 97.101646 1664.140015 98.984756 13029.769531 100.347527 1589.540039 101.096581 25687.25 103.112137 1543.060059 109.10128 2518.850098 116.070953 204319.390625 117.066513 3796.73999 117.074333 56358.019531 119.60878 1550.300049 121.101562 3095.47998 125.000008 6491.649902 135.117722 1775.619995 142.122467 1859.530029 143.010773 10383.620117 144.081482 2661.719971 149.023849 2610.300049 199.054276 3958.189941 199.073044 78744.15625 235.071701 1541.819946 243.09964 1995.800049 255.712631 1687.77002 266.256805 1841.079956 267.826904 1764.469971 269.553406 1692.26001 278.777649 1484.069946 299.162201 16972.699219 335.315186 6519.259766 381.319305 91275.6875 399.429474 7950.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016297406 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_181.mzML:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297406 SCANS=13086 55.055229 9590.830078 57.06823 2348.02002 57.070808 26237.380859 66.004303 1583.810059 67.054977 1640.51001 69.070648 2131.25 70.065941 82376.703125 71.063004 2745.76001 71.069366 16019.709961 78.722893 1541.22998 81.070633 3624.01001 83.086159 15821.150391 93.07048 2588.389893 95.086197 3125.48999 97.101646 1664.140015 98.984756 13029.769531 100.347527 1589.540039 101.096581 25687.25 103.112137 1543.060059 109.10128 2518.850098 116.070953 204319.390625 117.066513 3796.73999 117.074333 56358.019531 119.60878 1550.300049 121.101562 3095.47998 125.000008 6491.649902 135.117722 1775.619995 142.122467 1859.530029 143.010773 10383.620117 144.081482 2661.719971 149.023849 2610.300049 199.054276 3958.189941 199.073044 78744.15625 235.071701 1541.819946 243.09964 1995.800049 255.712631 1687.77002 266.256805 1841.079956 267.826904 1764.469971 269.553406 1692.26001 278.777649 1484.069946 299.162201 16972.699219 335.315186 6519.259766 381.319305 91275.6875 399.429474 7950.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016297408 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-methionine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-15(13-21)17(23)20-14(18(24)25)11-12-26-2/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=BPCXYWMVOJQQIO-GJZGRUSLSA-N PUBMED=AP_181.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297408 SCANS=13087 51.278221 1485.73999 57.10202 1183.420044 62.209511 1307.72998 72.081444 5923.140137 72.45443 1283.160034 77.806648 1350.98999 84.081459 8189.930176 92.553093 2205.98999 112.112457 5864.540039 126.145576 1500.180054 130.064743 2057.98999 131.115555 1576.119995 146.034698 4170.709961 149.023529 28995.289062 167.034103 2490.969971 175.061584 6772.390137 177.113708 3103.620117 203.092743 91627.789062 220.087631 1686.23999 263.127594 1596.640015 275.926636 1546.810059 291.124847 2504.860107 312.57312 1791.709961 320.150604 52972.488281 391.223846 52148.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297409 PEPMASS=505.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-leucine_L-leucine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C30H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)31-26(22-24(2)3)29(34)32-27(30(35)36)23-25(4)5/h10-11,13-14,16-17,24-27H,6-9,12,15,18-23H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/b11-10-,14-13-,17-16-/t26-,27-/m0/s1 INCHIAUX=XHTCKVFLLXDVLS-SFZIYNCESA-N PUBMED=AP_181.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297409 SCANS=13088 63.401039 1450.530029 68.577797 1687.099976 77.81562 1647.130005 78.715363 1747.790039 79.43499 1537.640015 80.256332 1714.709961 81.07074 1704.420044 82.716423 1548.060059 86.096939 4850.859863 86.205833 1704.609985 92.553528 2245.080078 107.085632 2784.600098 114.091637 6624.810059 121.720261 2165.419922 131.118011 32063.039062 133.101196 2844.300049 135.116928 3835.629883 145.100876 3497.040039 157.10112 2887.290039 159.117401 2336.73999 161.132019 2098.179932 213.161041 4728.109863 215.179352 2733.600098 229.161102 2462.860107 229.193512 2298.379883 230.754608 1876.050049 250.85141 2033.680054 297.219147 1909.869995 321.257385 4445.120117 339.267242 5180.629883 441.382141 3285.879883 469.378967 59275.199219 487.388275 5859.649902 493.066193 2011.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016297412 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-valine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)32-24(21(2)3)25(34)31-22(26(35)36)18-17-20-30-27(28)29/h21-22,24H,4-20H2,1-3H3,(H,31,34)(H,32,33)(H,35,36)(H4,28,29,30)/t22-,24-/m0/s1 INCHIAUX=RRKBIHLNCKXNBW-UPVQGACJSA-N PUBMED=AP_181.mzML:scan:3367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297412 SCANS=13089 53.627769 1484.890015 57.070751 3440.879883 60.293819 1543.819946 63.68084 1485.719971 63.710918 1638.589966 71.086212 5620.149902 73.065224 2321.699951 85.101646 3091.969971 87.044548 2602.300049 89.060341 95631.328125 105.070198 4856.27002 107.070587 5549.839844 107.736107 2168.030029 108.324173 1799.01001 121.064842 5527.049805 130.086426 4075.189941 133.086014 106183.242188 144.081528 3189.659912 146.059692 6110.77002 151.096725 2754.52002 159.091614 5887.160156 166.414642 1901.97998 170.117599 8423.480469 177.112183 30330.910156 186.185349 4839.75 187.186996 2845.070068 188.070679 12748.870117 195.122787 1966.569946 205.09761 6226.200195 221.138794 3943.550049 239.148895 6204.009766 256.263397 56671.050781 257.240784 3788.27002 257.266846 50531.980469 283.175934 6046.470215 327.201141 39102.0 353.726074 2105.320068 512.33429 5727.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016297414 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-arginine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)31-22(18-17-20-30-27(28)29)25(34)32-24(21(2)3)26(35)36/h21-22,24H,4-20H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H4,28,29,30)/t22-,24-/m0/s1 INCHIAUX=ONNRNWYPYKAFEO-UPVQGACJSA-N PUBMED=AP_181.mzML:scan:3367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297414 SCANS=13090 53.627769 1484.890015 57.070751 3440.879883 60.293819 1543.819946 63.68084 1485.719971 63.710918 1638.589966 71.086212 5620.149902 73.065224 2321.699951 85.101646 3091.969971 87.044548 2602.300049 89.060341 95631.328125 105.070198 4856.27002 107.070587 5549.839844 107.736107 2168.030029 108.324173 1799.01001 121.064842 5527.049805 130.086426 4075.189941 133.086014 106183.242188 144.081528 3189.659912 146.059692 6110.77002 151.096725 2754.52002 159.091614 5887.160156 166.414642 1901.97998 170.117599 8423.480469 177.112183 30330.910156 186.185349 4839.75 187.186996 2845.070068 188.070679 12748.870117 195.122787 1966.569946 205.09761 6226.200195 221.138794 3943.550049 239.148895 6204.009766 256.263397 56671.050781 257.240784 3788.27002 257.266846 50531.980469 283.175934 6046.470215 327.201141 39102.0 353.726074 2105.320068 512.33429 5727.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016297416 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-methionine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-15(13-21)17(23)20-14(18(24)25)11-12-26-2/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m0/s1 INCHIAUX=BPCXYWMVOJQQIO-LSDHHAIUSA-N PUBMED=AP_181.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297416 SCANS=13091 51.278221 1485.73999 57.10202 1183.420044 62.209511 1307.72998 72.081444 5923.140137 72.45443 1283.160034 77.806648 1350.98999 84.081459 8189.930176 92.553093 2205.98999 112.112457 5864.540039 126.145576 1500.180054 130.064743 2057.98999 131.115555 1576.119995 146.034698 4170.709961 149.023529 28995.289062 167.034103 2490.969971 175.061584 6772.390137 177.113708 3103.620117 203.092743 91627.789062 220.087631 1686.23999 263.127594 1596.640015 275.926636 1546.810059 291.124847 2504.860107 312.57312 1791.709961 320.150604 52972.488281 391.223846 52148.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297418 PEPMASS=531.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-phenylalanine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(35)33-28(25-27-22-19-18-20-23-27)31(36)34-30(26(2)3)32(37)38/h18-20,22-23,26,28,30H,4-17,21,24-25H2,1-3H3,(H,33,35)(H,34,36)(H,37,38)/t28-,30-/m0/s1 INCHIAUX=GTGSECWRICMLSA-JDXGNMNLSA-N PUBMED=AP_181.mzML:scan:3182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297418 SCANS=13092 59.93845 1613.969971 72.832443 1716.459961 73.41201 1495.160034 81.070412 1909.170044 83.218262 1692.47998 104.489243 1638.410034 112.076012 5670.330078 123.04171 2872.77002 136.313431 1717.47998 137.05806 2119.360107 137.344513 1834.890015 139.122665 4013.300049 140.106903 37526.25 145.100693 1949.420044 150.063339 1862.51001 157.133438 15689.349609 161.131714 1793.949951 174.990082 5443.410156 189.125763 1682.069946 213.165756 2216.080078 239.176636 2192.51001 248.60231 2114.919922 321.258911 4287.950195 339.269135 5256.790039 391.177338 15668.099609 395.342957 3503.860107 396.325104 8298.94043 447.203918 19840.470703 488.230957 2970.810059 495.394165 35314.859375 513.403442 7009.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016297420 PEPMASS=505.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-leucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(33)31-26(23-24(3)4)29(34)32-28(30(35)36)25(5)7-2/h11-12,14-15,17-18,24-26,28H,6-10,13,16,19-23H2,1-5H3,(H,31,33)(H,32,34)(H,35,36)/b12-11-,15-14-,18-17-/t25-,26-,28-/m0/s1 INCHIAUX=PXURDWIZMFSSJQ-MKPXFGLJSA-N PUBMED=AP_181.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297420 SCANS=13093 63.401039 1450.530029 68.577797 1687.099976 77.81562 1647.130005 78.715363 1747.790039 79.43499 1537.640015 80.256332 1714.709961 81.07074 1704.420044 82.716423 1548.060059 86.096939 4850.859863 86.205833 1704.609985 92.553528 2245.080078 107.085632 2784.600098 114.091637 6624.810059 121.720261 2165.419922 131.118011 32063.039062 133.101196 2844.300049 135.116928 3835.629883 145.100876 3497.040039 157.10112 2887.290039 159.117401 2336.73999 161.132019 2098.179932 213.161041 4728.109863 215.179352 2733.600098 229.161102 2462.860107 229.193512 2298.379883 230.754608 1876.050049 250.85141 2033.680054 297.219147 1909.869995 321.257385 4445.120117 339.267242 5180.629883 441.382141 3285.879883 469.378967 59275.199219 487.388275 5859.649902 493.066193 2011.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016297422 PEPMASS=505.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-isoleucine_L-leucine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H52N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(33)32-28(25(5)7-2)29(34)31-26(30(35)36)23-24(3)4/h11-12,14-15,17-18,24-26,28H,6-10,13,16,19-23H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/b12-11-,15-14-,18-17-/t25-,26-,28-/m0/s1 INCHIAUX=GFWKLJXPYAAOSR-MKPXFGLJSA-N PUBMED=AP_181.mzML:scan:2902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297422 SCANS=13094 63.401039 1450.530029 68.577797 1687.099976 77.81562 1647.130005 78.715363 1747.790039 79.43499 1537.640015 80.256332 1714.709961 81.07074 1704.420044 82.716423 1548.060059 86.096939 4850.859863 86.205833 1704.609985 92.553528 2245.080078 107.085632 2784.600098 114.091637 6624.810059 121.720261 2165.419922 131.118011 32063.039062 133.101196 2844.300049 135.116928 3835.629883 145.100876 3497.040039 157.10112 2887.290039 159.117401 2336.73999 161.132019 2098.179932 213.161041 4728.109863 215.179352 2733.600098 229.161102 2462.860107 229.193512 2298.379883 230.754608 1876.050049 250.85141 2033.680054 297.219147 1909.869995 321.257385 4445.120117 339.267242 5180.629883 441.382141 3285.879883 469.378967 59275.199219 487.388275 5859.649902 493.066193 2011.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016297424 PEPMASS=531.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C32H54N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(35)34-30(26(2)3)31(36)33-28(32(37)38)25-27-22-19-18-20-23-27/h18-20,22-23,26,28,30H,4-17,21,24-25H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)/t28-,30-/m0/s1 INCHIAUX=MMYAFQASWQSBDF-JDXGNMNLSA-N PUBMED=AP_181.mzML:scan:3182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297424 SCANS=13095 59.93845 1613.969971 72.832443 1716.459961 73.41201 1495.160034 81.070412 1909.170044 83.218262 1692.47998 104.489243 1638.410034 112.076012 5670.330078 123.04171 2872.77002 136.313431 1717.47998 137.05806 2119.360107 137.344513 1834.890015 139.122665 4013.300049 140.106903 37526.25 145.100693 1949.420044 150.063339 1862.51001 157.133438 15689.349609 161.131714 1793.949951 174.990082 5443.410156 189.125763 1682.069946 213.165756 2216.080078 239.176636 2192.51001 248.60231 2114.919922 321.258911 4287.950195 339.269135 5256.790039 391.177338 15668.099609 395.342957 3503.860107 396.325104 8298.94043 447.203918 19840.470703 488.230957 2970.810059 495.394165 35314.859375 513.403442 7009.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016297426 PEPMASS=512.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-valine_L-arginine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C27H53N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(33)31-24(21(2)3)25(34)32-27(29)30-20-17-18-22(28)26(35)36/h21-22,24H,4-20,28H2,1-3H3,(H,31,33)(H,35,36)(H3,29,30,32,34)/t22-,24-/m0/s1 INCHIAUX=DPSQLMCRAOBEGZ-UPVQGACJSA-N PUBMED=AP_181.mzML:scan:3367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297426 SCANS=13096 53.627769 1484.890015 57.070751 3440.879883 60.293819 1543.819946 63.68084 1485.719971 63.710918 1638.589966 71.086212 5620.149902 73.065224 2321.699951 85.101646 3091.969971 87.044548 2602.300049 89.060341 95631.328125 105.070198 4856.27002 107.070587 5549.839844 107.736107 2168.030029 108.324173 1799.01001 121.064842 5527.049805 130.086426 4075.189941 133.086014 106183.242188 144.081528 3189.659912 146.059692 6110.77002 151.096725 2754.52002 159.091614 5887.160156 166.414642 1901.97998 170.117599 8423.480469 177.112183 30330.910156 186.185349 4839.75 187.186996 2845.070068 188.070679 12748.870117 195.122787 1966.569946 205.09761 6226.200195 221.138794 3943.550049 239.148895 6204.009766 256.263397 56671.050781 257.240784 3788.27002 257.266846 50531.980469 283.175934 6046.470215 327.201141 39102.0 353.726074 2105.320068 512.33429 5727.680176 END IONS BEGIN IONS TITLE=CCMSLIB00016297428 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_181.mzML:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297428 SCANS=13097 55.055229 9590.830078 57.06823 2348.02002 57.070808 26237.380859 66.004303 1583.810059 67.054977 1640.51001 69.070648 2131.25 70.065941 82376.703125 71.063004 2745.76001 71.069366 16019.709961 78.722893 1541.22998 81.070633 3624.01001 83.086159 15821.150391 93.07048 2588.389893 95.086197 3125.48999 97.101646 1664.140015 98.984756 13029.769531 100.347527 1589.540039 101.096581 25687.25 103.112137 1543.060059 109.10128 2518.850098 116.070953 204319.390625 117.066513 3796.73999 117.074333 56358.019531 119.60878 1550.300049 121.101562 3095.47998 125.000008 6491.649902 135.117722 1775.619995 142.122467 1859.530029 143.010773 10383.620117 144.081482 2661.719971 149.023849 2610.300049 199.054276 3958.189941 199.073044 78744.15625 235.071701 1541.819946 243.09964 1995.800049 255.712631 1687.77002 266.256805 1841.079956 267.826904 1764.469971 269.553406 1692.26001 278.777649 1484.069946 299.162201 16972.699219 335.315186 6519.259766 381.319305 91275.6875 399.429474 7950.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016297430 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_181.mzML:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297430 SCANS=13098 55.055229 9590.830078 57.06823 2348.02002 57.070808 26237.380859 66.004303 1583.810059 67.054977 1640.51001 69.070648 2131.25 70.065941 82376.703125 71.063004 2745.76001 71.069366 16019.709961 78.722893 1541.22998 81.070633 3624.01001 83.086159 15821.150391 93.07048 2588.389893 95.086197 3125.48999 97.101646 1664.140015 98.984756 13029.769531 100.347527 1589.540039 101.096581 25687.25 103.112137 1543.060059 109.10128 2518.850098 116.070953 204319.390625 117.066513 3796.73999 117.074333 56358.019531 119.60878 1550.300049 121.101562 3095.47998 125.000008 6491.649902 135.117722 1775.619995 142.122467 1859.530029 143.010773 10383.620117 144.081482 2661.719971 149.023849 2610.300049 199.054276 3958.189941 199.073044 78744.15625 235.071701 1541.819946 243.09964 1995.800049 255.712631 1687.77002 266.256805 1841.079956 267.826904 1764.469971 269.553406 1692.26001 278.777649 1484.069946 299.162201 16972.699219 335.315186 6519.259766 381.319305 91275.6875 399.429474 7950.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016297431 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_181.mzML:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297431 SCANS=13099 55.055229 9590.830078 57.06823 2348.02002 57.070808 26237.380859 66.004303 1583.810059 67.054977 1640.51001 69.070648 2131.25 70.065941 82376.703125 71.063004 2745.76001 71.069366 16019.709961 78.722893 1541.22998 81.070633 3624.01001 83.086159 15821.150391 93.07048 2588.389893 95.086197 3125.48999 97.101646 1664.140015 98.984756 13029.769531 100.347527 1589.540039 101.096581 25687.25 103.112137 1543.060059 109.10128 2518.850098 116.070953 204319.390625 117.066513 3796.73999 117.074333 56358.019531 119.60878 1550.300049 121.101562 3095.47998 125.000008 6491.649902 135.117722 1775.619995 142.122467 1859.530029 143.010773 10383.620117 144.081482 2661.719971 149.023849 2610.300049 199.054276 3958.189941 199.073044 78744.15625 235.071701 1541.819946 243.09964 1995.800049 255.712631 1687.77002 266.256805 1841.079956 267.826904 1764.469971 269.553406 1692.26001 278.777649 1484.069946 299.162201 16972.699219 335.315186 6519.259766 381.319305 91275.6875 399.429474 7950.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016297433 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-methionine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-14(11-12-26-2)17(23)20-15(13-21)18(24)25/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=XPHJIYGLOBUEFG-GJZGRUSLSA-N PUBMED=AP_181.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297433 SCANS=13100 51.278221 1485.73999 57.10202 1183.420044 62.209511 1307.72998 72.081444 5923.140137 72.45443 1283.160034 77.806648 1350.98999 84.081459 8189.930176 92.553093 2205.98999 112.112457 5864.540039 126.145576 1500.180054 130.064743 2057.98999 131.115555 1576.119995 146.034698 4170.709961 149.023529 28995.289062 167.034103 2490.969971 175.061584 6772.390137 177.113708 3103.620117 203.092743 91627.789062 220.087631 1686.23999 263.127594 1596.640015 275.926636 1546.810059 291.124847 2504.860107 312.57312 1791.709961 320.150604 52972.488281 391.223846 52148.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297436 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_195.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297436 SCANS=13101 52.552891 1437.23999 54.388271 1276.25 54.561722 1149.01001 55.054989 7071.990234 57.070789 22293.929688 70.065979 16086.610352 71.069077 4246.72998 73.618149 1572.47998 79.05484 1411.410034 83.086258 13355.240234 98.984596 11138.410156 101.096611 25416.759766 103.169739 1456.109985 111.198753 1328.959961 116.07093 38426.339844 117.074173 11390.139648 124.999924 2505.159912 128.574417 1748.619995 142.12265 2618.790039 143.010452 10769.509766 144.080765 3080.149902 152.027679 1580.060059 199.072937 67516.710938 225.086945 2100.830078 299.161438 19210.279297 377.536072 1944.219971 381.319275 20095.039062 399.248901 1955.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016297438 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_195.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297438 SCANS=13102 52.552891 1437.23999 54.388271 1276.25 54.561722 1149.01001 55.054989 7071.990234 57.070789 22293.929688 70.065979 16086.610352 71.069077 4246.72998 73.618149 1572.47998 79.05484 1411.410034 83.086258 13355.240234 98.984596 11138.410156 101.096611 25416.759766 103.169739 1456.109985 111.198753 1328.959961 116.07093 38426.339844 117.074173 11390.139648 124.999924 2505.159912 128.574417 1748.619995 142.12265 2618.790039 143.010452 10769.509766 144.080765 3080.149902 152.027679 1580.060059 199.072937 67516.710938 225.086945 2100.830078 299.161438 19210.279297 377.536072 1944.219971 381.319275 20095.039062 399.248901 1955.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016297440 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297440 SCANS=13103 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297442 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297442 SCANS=13104 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297444 PEPMASS=645.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-leucine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C39H68N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-37(43)40-35(30-32(2)3)38(44)41-36(39(45)46)31-33-26-28-34(42)29-27-33/h26-29,32,35-36,42H,4-25,30-31H2,1-3H3,(H,40,43)(H,41,44)(H,45,46)/t35-,36-/m0/s1 INCHIAUX=KXQKBNWHMXASPS-ZPGRZCPFSA-N PUBMED=AP_195.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297444 SCANS=13105 52.650841 1701.319946 61.094849 1880.01001 65.988503 1818.26001 66.68956 1706.569946 69.771301 1762.02002 84.081322 2445.860107 86.097023 19790.230469 92.546967 5568.390137 100.029984 2283.830078 104.843697 1750.920044 107.0858 4008.189941 126.063339 2085.550049 127.673592 1984.630005 157.100739 2346.939941 159.117065 3053.949951 171.117767 2353.090088 185.164322 4765.720215 187.11087 3518.189941 199.148087 5672.02002 213.163452 4794.77002 227.180145 2621.129883 238.216003 7629.580078 255.242615 41297.878906 281.006836 2190.850098 319.241913 5702.410156 337.251801 12675.370117 337.285706 5790.209961 439.368622 11549.360352 464.999115 3251.719971 571.443359 2312.850098 591.400269 3550.899902 591.488464 42040.320312 609.500488 2950.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297446 PEPMASS=645.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_D-isoleucine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C39H68N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36(43)41-37(32(3)5-2)38(44)40-35(39(45)46)31-33-27-29-34(42)30-28-33/h27-30,32,35,37,42H,4-26,31H2,1-3H3,(H,40,44)(H,41,43)(H,45,46)/t32-,35+,37-/m1/s1 INCHIAUX=BXCLUVVNFDPOHS-PLEHUXPXSA-N PUBMED=AP_195.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297446 SCANS=13106 52.650841 1701.319946 61.094849 1880.01001 65.988503 1818.26001 66.68956 1706.569946 69.771301 1762.02002 84.081322 2445.860107 86.097023 19790.230469 92.546967 5568.390137 100.029984 2283.830078 104.843697 1750.920044 107.0858 4008.189941 126.063339 2085.550049 127.673592 1984.630005 157.100739 2346.939941 159.117065 3053.949951 171.117767 2353.090088 185.164322 4765.720215 187.11087 3518.189941 199.148087 5672.02002 213.163452 4794.77002 227.180145 2621.129883 238.216003 7629.580078 255.242615 41297.878906 281.006836 2190.850098 319.241913 5702.410156 337.251801 12675.370117 337.285706 5790.209961 439.368622 11549.360352 464.999115 3251.719971 571.443359 2312.850098 591.400269 3550.899902 591.488464 42040.320312 609.500488 2950.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297449 PEPMASS=487.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)31-26(29(35)30-24-28(33)34)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26H,2-8,11-15,19,22-24H2,1H3,(H,30,35)(H,31,32)(H,33,34)/b10-9-/t26-/m0/s1 INCHIAUX=CYFNYKARGBEUKU-IMHHWWNFSA-N PUBMED=AP_195.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297449 SCANS=13107 54.416908 1741.900024 59.012321 1428.72998 59.132931 1496.390015 63.449211 1370.579956 63.85128 1829.849976 69.518211 1573.050049 71.45816 1807.319946 75.020149 1643.329956 87.09864 1652.560059 95.085541 2044.73999 118.065567 3556.179932 130.065231 8385.209961 131.673584 1636.52002 132.080734 10180.860352 142.065247 2303.830078 144.080673 6141.790039 146.060211 33166.539062 159.09169 40502.671875 160.075333 2219.699951 170.060181 4353.629883 187.086288 3075.580078 188.070618 104340.46875 195.994202 1862.199951 205.097092 51550.878906 369.275055 1970.609985 423.336365 8694.700195 451.334625 2205.179932 469.342529 3994.52002 486.19574 2024.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016297451 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297451 SCANS=13108 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297453 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297453 SCANS=13109 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297455 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-isoleucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-23-26(32)30-27(28(33)34)24(3)5-2/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,27-/m0/s1 INCHIAUX=SCQYAFKBRUTQRS-UFZATIKXSA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297455 SCANS=13110 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297457 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-isoleucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-23-26(32)30-27(28(33)34)24(3)5-2/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,27-/m0/s1 INCHIAUX=SCQYAFKBRUTQRS-UFZATIKXSA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297457 SCANS=13111 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297459 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=KFZIFCIAINBGCG-TWGOSUNFSA-N PUBMED=AP_195.mzML:scan:2170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297459 SCANS=13112 51.863239 1639.099976 51.865952 1782.969971 54.011238 1663.969971 56.454021 1897.339966 62.996029 2051.48999 65.244133 1680.719971 70.880661 1783.550049 83.75573 2031.300049 86.952377 1743.930054 91.055008 3148.120117 93.043571 1894.969971 93.070572 5554.22998 95.086349 2754.879883 100.07653 6721.359863 103.861603 2075.860107 105.070442 7574.879883 107.086411 5486.930176 109.101883 2367.199951 118.900528 2078.120117 119.085953 4140.5 121.065086 89233.171875 121.101784 3770.199951 129.07048 3837.340088 131.086197 3953.72998 133.101807 4444.350098 136.076401 3127.030029 138.09137 32624.599609 143.085922 6812.529785 145.101547 4914.470215 147.117081 4845.919922 157.101974 7332.879883 159.117538 9208.679688 164.070923 3639.409912 171.118057 3862.27002 175.112457 2099.129883 185.133514 6094.819824 187.148987 2785.449951 199.148438 18000.710938 201.164017 2347.050049 213.163849 14552.480469 220.133362 41415.949219 220.152771 3537.959961 221.675919 2090.860107 227.179108 4864.069824 234.150665 5764.069824 237.165588 2504.01001 241.19545 5984.290039 276.197662 2442.189941 295.242981 3493.409912 319.243378 7220.060059 337.25296 22992.109375 471.295837 2297.340088 474.336975 157674.796875 492.347412 34724.820312 510.358917 7114.459961 573.387573 4327.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016297461 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)36-32(27(2)3)33(39)35-30(34(40)41)26-28-22-24-29(37)25-23-28/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,39)(H,36,38)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=QJSDRDAJUGWKLF-TWGOSUNFSA-N PUBMED=AP_195.mzML:scan:2170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297461 SCANS=13113 51.863239 1639.099976 51.865952 1782.969971 54.011238 1663.969971 56.454021 1897.339966 62.996029 2051.48999 65.244133 1680.719971 70.880661 1783.550049 83.75573 2031.300049 86.952377 1743.930054 91.055008 3148.120117 93.043571 1894.969971 93.070572 5554.22998 95.086349 2754.879883 100.07653 6721.359863 103.861603 2075.860107 105.070442 7574.879883 107.086411 5486.930176 109.101883 2367.199951 118.900528 2078.120117 119.085953 4140.5 121.065086 89233.171875 121.101784 3770.199951 129.07048 3837.340088 131.086197 3953.72998 133.101807 4444.350098 136.076401 3127.030029 138.09137 32624.599609 143.085922 6812.529785 145.101547 4914.470215 147.117081 4845.919922 157.101974 7332.879883 159.117538 9208.679688 164.070923 3639.409912 171.118057 3862.27002 175.112457 2099.129883 185.133514 6094.819824 187.148987 2785.449951 199.148438 18000.710938 201.164017 2347.050049 213.163849 14552.480469 220.133362 41415.949219 220.152771 3537.959961 221.675919 2090.860107 227.179108 4864.069824 234.150665 5764.069824 237.165588 2504.01001 241.19545 5984.290039 276.197662 2442.189941 295.242981 3493.409912 319.243378 7220.060059 337.25296 22992.109375 471.295837 2297.340088 474.336975 157674.796875 492.347412 34724.820312 510.358917 7114.459961 573.387573 4327.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016297463 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25(2)3)30(35)33-29(26(4)5)31(36)37/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=SEFJAYPXNVHQIB-MFGUWNJPSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297463 SCANS=13114 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297465 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_195.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297465 SCANS=13115 52.552891 1437.23999 54.388271 1276.25 54.561722 1149.01001 55.054989 7071.990234 57.070789 22293.929688 70.065979 16086.610352 71.069077 4246.72998 73.618149 1572.47998 79.05484 1411.410034 83.086258 13355.240234 98.984596 11138.410156 101.096611 25416.759766 103.169739 1456.109985 111.198753 1328.959961 116.07093 38426.339844 117.074173 11390.139648 124.999924 2505.159912 128.574417 1748.619995 142.12265 2618.790039 143.010452 10769.509766 144.080765 3080.149902 152.027679 1580.060059 199.072937 67516.710938 225.086945 2100.830078 299.161438 19210.279297 377.536072 1944.219971 381.319275 20095.039062 399.248901 1955.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016297467 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+,29-/m1/s1 INCHIAUX=ZWYCOEOSFZTYGP-IUAQSZDVSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297467 SCANS=13116 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297469 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m1/s1 INCHIAUX=AUAVPDRQCCQGBZ-OELXBGIFSA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297469 SCANS=13117 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297471 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m1/s1 INCHIAUX=AUAVPDRQCCQGBZ-OELXBGIFSA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297471 SCANS=13118 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297473 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_195.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297473 SCANS=13119 52.552891 1437.23999 54.388271 1276.25 54.561722 1149.01001 55.054989 7071.990234 57.070789 22293.929688 70.065979 16086.610352 71.069077 4246.72998 73.618149 1572.47998 79.05484 1411.410034 83.086258 13355.240234 98.984596 11138.410156 101.096611 25416.759766 103.169739 1456.109985 111.198753 1328.959961 116.07093 38426.339844 117.074173 11390.139648 124.999924 2505.159912 128.574417 1748.619995 142.12265 2618.790039 143.010452 10769.509766 144.080765 3080.149902 152.027679 1580.060059 199.072937 67516.710938 225.086945 2100.830078 299.161438 19210.279297 377.536072 1944.219971 381.319275 20095.039062 399.248901 1955.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016297475 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h26-28H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=IQEYOWMJZDJURJ-NSOVKSMOSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297475 SCANS=13120 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297477 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-25-20-19-22-27(32)30(36)34-26-21-23-28(34)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,35)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=SSIYHIYITRHYIE-XODFVHPTSA-N PUBMED=AP_195.mzML:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297477 SCANS=13121 50.914959 1873.310059 58.065849 3631.090088 58.50359 1495.75 62.89957 1631.189941 71.332298 1610.359985 72.081528 21891.169922 84.081337 7935.02002 85.153801 1797.390015 88.741966 1636.219971 95.086151 2512.75 105.070236 2315.280029 107.085854 3923.379883 109.102028 2614.01001 111.560982 1767.52002 112.076279 10802.820312 112.112534 23257.279297 114.091408 2248.830078 116.391411 1902.150024 119.085892 2990.379883 120.330841 1862.859985 126.091469 3415.429932 129.138855 4396.740234 133.101456 3062.73999 141.939163 1934.920044 143.085709 2044.109985 145.101089 5781.220215 147.116699 2314.850098 154.122574 2987.449951 159.116348 5898.02002 171.116577 2371.179932 173.132599 2024.609985 185.132385 3642.669922 187.147385 2426.120117 199.148407 3448.429932 212.668869 2189.5 213.163849 3536.73999 223.147949 2258.97998 225.162491 2392.77002 227.17984 2168.459961 255.771622 2166.159912 263.178925 2746.350098 293.2258 3608.919922 298.932281 1962.060059 319.241699 4437.180176 337.251343 3137.919922 344.472168 1934.290039 350.169617 1899.01001 389.330688 2045.369995 394.309357 16810.740234 408.32666 4120.620117 411.336884 2981.620117 412.319885 13871.450195 423.432617 1998.030029 429.347076 3786.929932 430.331268 25143.910156 444.344391 4254.109863 447.361359 2972.169922 447.69635 2062.600098 465.384155 6510.350098 482.409668 7002.930176 483.394531 13234.469727 500.421509 19608.619141 501.404755 36675.988281 518.431213 117587.226562 519.414856 5677.669922 531.200806 2455.889893 536.441956 202402.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016297479 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_195.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297479 SCANS=13122 52.552891 1437.23999 54.388271 1276.25 54.561722 1149.01001 55.054989 7071.990234 57.070789 22293.929688 70.065979 16086.610352 71.069077 4246.72998 73.618149 1572.47998 79.05484 1411.410034 83.086258 13355.240234 98.984596 11138.410156 101.096611 25416.759766 103.169739 1456.109985 111.198753 1328.959961 116.07093 38426.339844 117.074173 11390.139648 124.999924 2505.159912 128.574417 1748.619995 142.12265 2618.790039 143.010452 10769.509766 144.080765 3080.149902 152.027679 1580.060059 199.072937 67516.710938 225.086945 2100.830078 299.161438 19210.279297 377.536072 1944.219971 381.319275 20095.039062 399.248901 1955.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016297481 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=RYIQFUWFIFVRFQ-YCVJPRETSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297481 SCANS=13123 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297483 PEPMASS=596.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tryptophan_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)38-32(35(41)39-34(28(2)3)36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=DCSOUCAEFCKWHL-UYLJJLBQSA-N PUBMED=AP_195.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297483 SCANS=13124 67.054871 3292.76001 73.599068 2102.919922 79.054779 6072.02002 81.070473 11085.509766 85.065407 4053.110107 87.175713 2540.469971 91.054741 8463.490234 93.070572 11907.169922 95.086143 14244.650391 95.247467 2727.780029 100.076187 61217.769531 105.070267 24069.130859 107.079872 2415.719971 107.085892 18755.25 109.101501 11319.620117 114.091263 2403.189941 115.053932 2372.719971 117.07003 12699.980469 119.085823 19742.669922 121.101097 12067.299805 123.116951 5074.330078 125.095978 4900.160156 129.069748 7616.399902 130.065247 2825.790039 131.085358 18676.269531 132.080963 5310.930176 133.101212 17744.470703 135.116745 7173.089844 142.064743 2672.439941 143.072906 7774.040039 143.085464 18798.070312 144.08078 1062812.75 145.101074 26312.609375 147.116592 21077.179688 149.132767 3958.169922 152.987289 2913.97998 155.085358 6879.709961 156.080811 3786.23999 157.101151 28190.339844 158.095505 2999.860107 159.091629 6439.540039 159.116882 31590.890625 161.107239 127328.359375 161.132492 9153.969727 163.111298 4717.120117 169.1008 10457.5 171.116501 22342.939453 173.132248 13742.450195 175.112183 3244.780029 183.117035 10898.290039 185.132767 22345.050781 187.086746 3665.860107 187.111496 12453.009766 187.147766 10993.0 195.117355 4000.449951 197.132599 12720.790039 199.134216 1457.349976 199.148209 57681.269531 201.127472 5654.120117 201.163879 10827.150391 209.133026 8336.219727 211.14772 14745.070312 213.127106 5515.290039 213.163513 65430.101562 215.117218 4159.27002 215.179565 8336.320312 223.148468 9027.259766 225.163864 11181.19043 226.122177 3541.330078 227.143066 11195.730469 227.17894 27454.679688 229.159088 6485.120117 231.173523 4881.490234 237.163391 8360.740234 239.179016 12811.150391 241.157852 6064.799805 241.194687 33319.5 243.149307 92058.21875 243.173492 9043.860352 249.163406 4109.339844 253.193726 3555.919922 255.173996 4755.549805 255.210815 3618.610107 257.163605 13084.55957 263.180145 3336.790039 269.164185 6141.830078 271.180511 7608.720215 277.196838 3369.040039 279.211853 3986.290039 281.187927 3703.47998 283.180176 6099.129883 285.197083 3681.550049 293.225739 5911.859863 295.210022 4058.120117 295.240845 16378.320312 297.194794 12458.709961 299.210663 6737.310059 309.220856 9050.919922 309.257446 11326.570312 311.211884 6645.040039 319.241669 40023.089844 337.25235 136039.890625 357.990509 2699.669922 403.273193 7219.839844 479.342865 6225.589844 480.324524 6725.580078 486.183746 2853.830078 497.352386 781314.9375 515.363281 162499.640625 522.020325 2873.689941 533.37323 50165.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016297485 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h13-14,22-23,25-26H,6-12,15-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b14-13-/t25-,26-/m0/s1 INCHIAUX=PYGFNZTYGAXAMI-RQHREDJOSA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297485 SCANS=13125 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297487 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h13-14,22-23,25-26H,6-12,15-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b14-13-/t25-,26-/m0/s1 INCHIAUX=PYGFNZTYGAXAMI-RQHREDJOSA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297487 SCANS=13126 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297489 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=UGNJXLUXOQKEJL-OGARUXHRSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297489 SCANS=13127 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297491 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28+,29-/m1/s1 INCHIAUX=UGNJXLUXOQKEJL-ZNKHYAJZSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297491 SCANS=13128 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297493 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,31)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=HGYZFKYJVONTAL-JYLPGNDYSA-N PUBMED=AP_195.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297493 SCANS=13129 57.88818 1537.069946 58.768841 1504.469971 61.394909 1470.599976 72.081512 9257.379883 89.108032 2012.880005 94.414482 1538.040039 107.085442 1805.349976 110.938713 1763.660034 145.101593 2255.27002 154.122681 2010.359985 164.91185 1621.459961 199.148041 2045.02002 213.163849 2383.879883 268.932159 1924.199951 319.241547 2171.389893 337.25116 2903.48999 408.326141 6564.189941 417.565369 2114.639893 425.3526 19256.990234 426.335358 2869.5 443.363312 20035.939453 461.373535 33300.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016297495 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=NNOQPSRRXPOFDD-JYLPGNDYSA-N PUBMED=AP_195.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297495 SCANS=13130 57.88818 1537.069946 58.768841 1504.469971 61.394909 1470.599976 72.081512 9257.379883 89.108032 2012.880005 94.414482 1538.040039 107.085442 1805.349976 110.938713 1763.660034 145.101593 2255.27002 154.122681 2010.359985 164.91185 1621.459961 199.148041 2045.02002 213.163849 2383.879883 268.932159 1924.199951 319.241547 2171.389893 337.25116 2903.48999 408.326141 6564.189941 417.565369 2114.639893 425.3526 19256.990234 426.335358 2869.5 443.363312 20035.939453 461.373535 33300.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016297497 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)34-26-21-23-28(34)30(36)33-25-20-19-22-27(32)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,36)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=NKOVCOLMWNJEQE-XODFVHPTSA-N PUBMED=AP_195.mzML:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297497 SCANS=13131 50.914959 1873.310059 58.065849 3631.090088 58.50359 1495.75 62.89957 1631.189941 71.332298 1610.359985 72.081528 21891.169922 84.081337 7935.02002 85.153801 1797.390015 88.741966 1636.219971 95.086151 2512.75 105.070236 2315.280029 107.085854 3923.379883 109.102028 2614.01001 111.560982 1767.52002 112.076279 10802.820312 112.112534 23257.279297 114.091408 2248.830078 116.391411 1902.150024 119.085892 2990.379883 120.330841 1862.859985 126.091469 3415.429932 129.138855 4396.740234 133.101456 3062.73999 141.939163 1934.920044 143.085709 2044.109985 145.101089 5781.220215 147.116699 2314.850098 154.122574 2987.449951 159.116348 5898.02002 171.116577 2371.179932 173.132599 2024.609985 185.132385 3642.669922 187.147385 2426.120117 199.148407 3448.429932 212.668869 2189.5 213.163849 3536.73999 223.147949 2258.97998 225.162491 2392.77002 227.17984 2168.459961 255.771622 2166.159912 263.178925 2746.350098 293.2258 3608.919922 298.932281 1962.060059 319.241699 4437.180176 337.251343 3137.919922 344.472168 1934.290039 350.169617 1899.01001 389.330688 2045.369995 394.309357 16810.740234 408.32666 4120.620117 411.336884 2981.620117 412.319885 13871.450195 423.432617 1998.030029 429.347076 3786.929932 430.331268 25143.910156 444.344391 4254.109863 447.361359 2972.169922 447.69635 2062.600098 465.384155 6510.350098 482.409668 7002.930176 483.394531 13234.469727 500.421509 19608.619141 501.404755 36675.988281 518.431213 117587.226562 519.414856 5677.669922 531.200806 2455.889893 536.441956 202402.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016297499 PEPMASS=521.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-histidine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)32-25(20-24-21-30-22-31-24)28(35)33-27(23(2)3)29(36)37/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=NJCQVGLWOIQQSE-BDYUSTAISA-N PUBMED=AP_195.mzML:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297499 SCANS=13132 52.545071 1922.76001 53.173302 1612.869995 54.56094 1477.880005 62.988819 1823.109985 72.08149 7270.810059 95.086143 1922.550049 97.076721 3090.23999 100.076073 2149.830078 105.069939 2732.290039 107.085648 3723.790039 114.102867 14086.450195 115.086899 1964.219971 131.084991 1957.98999 145.101303 3912.040039 147.117523 2672.290039 154.122742 5098.120117 157.101715 3077.389893 159.117172 2705.530029 161.134232 1819.609985 173.133087 2040.670044 182.292923 2025.449951 185.133041 2514.22998 187.148849 2435.72998 192.934341 1971.550049 196.146835 2169.909912 199.147415 4413.319824 213.162872 4149.189941 337.252716 5399.129883 408.326202 3634.340088 450.345123 9312.530273 485.383362 2433.629883 503.395325 43255.058594 521.405945 181283.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016297501 PEPMASS=645.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-isoleucine_L-tyrosine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C39H68N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36(43)41-37(32(3)5-2)38(44)40-35(39(45)46)31-33-27-29-34(42)30-28-33/h27-30,32,35,37,42H,4-26,31H2,1-3H3,(H,40,44)(H,41,43)(H,45,46)/t32-,35-,37-/m0/s1 INCHIAUX=BXCLUVVNFDPOHS-MPRBNCHYSA-N PUBMED=AP_195.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297501 SCANS=13133 52.650841 1701.319946 61.094849 1880.01001 65.988503 1818.26001 66.68956 1706.569946 69.771301 1762.02002 84.081322 2445.860107 86.097023 19790.230469 92.546967 5568.390137 100.029984 2283.830078 104.843697 1750.920044 107.0858 4008.189941 126.063339 2085.550049 127.673592 1984.630005 157.100739 2346.939941 159.117065 3053.949951 171.117767 2353.090088 185.164322 4765.720215 187.11087 3518.189941 199.148087 5672.02002 213.163452 4794.77002 227.180145 2621.129883 238.216003 7629.580078 255.242615 41297.878906 281.006836 2190.850098 319.241913 5702.410156 337.251801 12675.370117 337.285706 5790.209961 439.368622 11549.360352 464.999115 3251.719971 571.443359 2312.850098 591.400269 3550.899902 591.488464 42040.320312 609.500488 2950.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297503 PEPMASS=521.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-histidine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)33-27(23(2)3)28(35)32-25(29(36)37)20-24-21-30-22-31-24/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=DLFCLZDYRDLXJS-BDYUSTAISA-N PUBMED=AP_195.mzML:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297503 SCANS=13134 52.545071 1922.76001 53.173302 1612.869995 54.56094 1477.880005 62.988819 1823.109985 72.08149 7270.810059 95.086143 1922.550049 97.076721 3090.23999 100.076073 2149.830078 105.069939 2732.290039 107.085648 3723.790039 114.102867 14086.450195 115.086899 1964.219971 131.084991 1957.98999 145.101303 3912.040039 147.117523 2672.290039 154.122742 5098.120117 157.101715 3077.389893 159.117172 2705.530029 161.134232 1819.609985 173.133087 2040.670044 182.292923 2025.449951 185.133041 2514.22998 187.148849 2435.72998 192.934341 1971.550049 196.146835 2169.909912 199.147415 4413.319824 213.162872 4149.189941 337.252716 5399.129883 408.326202 3634.340088 450.345123 9312.530273 485.383362 2433.629883 503.395325 43255.058594 521.405945 181283.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016297505 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-leucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-23-27(32)30-25(28(33)34)22-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b12-11-/t25-/m0/s1 INCHIAUX=BQENGNQWNZSCJE-MQCQLYSJSA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297505 SCANS=13135 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297507 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-leucine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-23-27(32)30-25(28(33)34)22-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b12-11-/t25-/m0/s1 INCHIAUX=BQENGNQWNZSCJE-MQCQLYSJSA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297507 SCANS=13136 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297509 PEPMASS=645.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-tyrosine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C39H68N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36(43)40-35(31-33-27-29-34(42)30-28-33)38(44)41-37(39(45)46)32(3)5-2/h27-30,32,35,37,42H,4-26,31H2,1-3H3,(H,40,43)(H,41,44)(H,45,46)/t32-,35-,37-/m0/s1 INCHIAUX=KMTZXNZNHABGLM-MPRBNCHYSA-N PUBMED=AP_195.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297509 SCANS=13137 52.650841 1701.319946 61.094849 1880.01001 65.988503 1818.26001 66.68956 1706.569946 69.771301 1762.02002 84.081322 2445.860107 86.097023 19790.230469 92.546967 5568.390137 100.029984 2283.830078 104.843697 1750.920044 107.0858 4008.189941 126.063339 2085.550049 127.673592 1984.630005 157.100739 2346.939941 159.117065 3053.949951 171.117767 2353.090088 185.164322 4765.720215 187.11087 3518.189941 199.148087 5672.02002 213.163452 4794.77002 227.180145 2621.129883 238.216003 7629.580078 255.242615 41297.878906 281.006836 2190.850098 319.241913 5702.410156 337.251801 12675.370117 337.285706 5790.209961 439.368622 11549.360352 464.999115 3251.719971 571.443359 2312.850098 591.400269 3550.899902 591.488464 42040.320312 609.500488 2950.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297511 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(4)5)30(35)32-27(31(36)37)24-25(2)3/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=PGONSRIERDGYRM-MFGUWNJPSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297511 SCANS=13138 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297513 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(2)3)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=WFXCPULRTRVFSX-YTMVLYRLSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297513 SCANS=13139 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297515 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-27(22-19-20-25-32)30(36)34-26-21-23-28(34)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,35)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=VKGROMFMLFXGEJ-XODFVHPTSA-N PUBMED=AP_195.mzML:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297515 SCANS=13140 50.914959 1873.310059 58.065849 3631.090088 58.50359 1495.75 62.89957 1631.189941 71.332298 1610.359985 72.081528 21891.169922 84.081337 7935.02002 85.153801 1797.390015 88.741966 1636.219971 95.086151 2512.75 105.070236 2315.280029 107.085854 3923.379883 109.102028 2614.01001 111.560982 1767.52002 112.076279 10802.820312 112.112534 23257.279297 114.091408 2248.830078 116.391411 1902.150024 119.085892 2990.379883 120.330841 1862.859985 126.091469 3415.429932 129.138855 4396.740234 133.101456 3062.73999 141.939163 1934.920044 143.085709 2044.109985 145.101089 5781.220215 147.116699 2314.850098 154.122574 2987.449951 159.116348 5898.02002 171.116577 2371.179932 173.132599 2024.609985 185.132385 3642.669922 187.147385 2426.120117 199.148407 3448.429932 212.668869 2189.5 213.163849 3536.73999 223.147949 2258.97998 225.162491 2392.77002 227.17984 2168.459961 255.771622 2166.159912 263.178925 2746.350098 293.2258 3608.919922 298.932281 1962.060059 319.241699 4437.180176 337.251343 3137.919922 344.472168 1934.290039 350.169617 1899.01001 389.330688 2045.369995 394.309357 16810.740234 408.32666 4120.620117 411.336884 2981.620117 412.319885 13871.450195 423.432617 1998.030029 429.347076 3786.929932 430.331268 25143.910156 444.344391 4254.109863 447.361359 2972.169922 447.69635 2062.600098 465.384155 6510.350098 482.409668 7002.930176 483.394531 13234.469727 500.421509 19608.619141 501.404755 36675.988281 518.431213 117587.226562 519.414856 5677.669922 531.200806 2455.889893 536.441956 202402.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016297517 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C34H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32(38)36-26-19-20-31(36)33(39)35-30(34(40)41)27-28-22-24-29(37)25-23-28/h22-25,30-31,37H,2-21,26-27H2,1H3,(H,35,39)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=JKGYIEBSDNKUEN-CONSDPRKSA-N PUBMED=AP_195.mzML:scan:2170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297517 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297517 SCANS=13141 51.863239 1639.099976 51.865952 1782.969971 54.011238 1663.969971 56.454021 1897.339966 62.996029 2051.48999 65.244133 1680.719971 70.880661 1783.550049 83.75573 2031.300049 86.952377 1743.930054 91.055008 3148.120117 93.043571 1894.969971 93.070572 5554.22998 95.086349 2754.879883 100.07653 6721.359863 103.861603 2075.860107 105.070442 7574.879883 107.086411 5486.930176 109.101883 2367.199951 118.900528 2078.120117 119.085953 4140.5 121.065086 89233.171875 121.101784 3770.199951 129.07048 3837.340088 131.086197 3953.72998 133.101807 4444.350098 136.076401 3127.030029 138.09137 32624.599609 143.085922 6812.529785 145.101547 4914.470215 147.117081 4845.919922 157.101974 7332.879883 159.117538 9208.679688 164.070923 3639.409912 171.118057 3862.27002 175.112457 2099.129883 185.133514 6094.819824 187.148987 2785.449951 199.148438 18000.710938 201.164017 2347.050049 213.163849 14552.480469 220.133362 41415.949219 220.152771 3537.959961 221.675919 2090.860107 227.179108 4864.069824 234.150665 5764.069824 237.165588 2504.01001 241.19545 5984.290039 276.197662 2442.189941 295.242981 3493.409912 319.243378 7220.060059 337.25296 22992.109375 471.295837 2297.340088 474.336975 157674.796875 492.347412 34724.820312 510.358917 7114.459961 573.387573 4327.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016297519 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-28(25(3)4)30(35)33-29(31(36)37)26(5)7-2/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=ZVNOOXRWYTYAIZ-OGARUXHRSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297519 SCANS=13142 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297521 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h26-28H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=BBJYUSSXAOEDOQ-NSOVKSMOSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297521 SCANS=13143 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297523 PEPMASS=487.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(32)30-24-28(33)31-26(29(34)35)23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26H,2-8,11-15,19,22-24H2,1H3,(H,30,32)(H,31,33)(H,34,35)/b10-9-/t26-/m0/s1 INCHIAUX=VLQBVXKJCBMHLJ-IMHHWWNFSA-N PUBMED=AP_195.mzML:scan:3277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297523 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297523 SCANS=13144 54.416908 1741.900024 59.012321 1428.72998 59.132931 1496.390015 63.449211 1370.579956 63.85128 1829.849976 69.518211 1573.050049 71.45816 1807.319946 75.020149 1643.329956 87.09864 1652.560059 95.085541 2044.73999 118.065567 3556.179932 130.065231 8385.209961 131.673584 1636.52002 132.080734 10180.860352 142.065247 2303.830078 144.080673 6141.790039 146.060211 33166.539062 159.09169 40502.671875 160.075333 2219.699951 170.060181 4353.629883 187.086288 3075.580078 188.070618 104340.46875 195.994202 1862.199951 205.097092 51550.878906 369.275055 1970.609985 423.336365 8694.700195 451.334625 2205.179932 469.342529 3994.52002 486.19574 2024.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016297525 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m0/s1 INCHIAUX=AUAVPDRQCCQGBZ-UFZATIKXSA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297525 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297525 SCANS=13145 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297527 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m0/s1 INCHIAUX=AUAVPDRQCCQGBZ-UFZATIKXSA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297527 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297527 SCANS=13146 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297529 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-tyrosine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C34H56N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-32(38)35-30(27-28-22-24-29(37)25-23-28)33(39)36-26-19-20-31(36)34(40)41/h22-25,30-31,37H,2-21,26-27H2,1H3,(H,35,38)(H,40,41)/t30-,31-/m0/s1 INCHIAUX=OKCBLDSDHCAHTG-CONSDPRKSA-N PUBMED=AP_195.mzML:scan:2170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297529 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297529 SCANS=13147 51.863239 1639.099976 51.865952 1782.969971 54.011238 1663.969971 56.454021 1897.339966 62.996029 2051.48999 65.244133 1680.719971 70.880661 1783.550049 83.75573 2031.300049 86.952377 1743.930054 91.055008 3148.120117 93.043571 1894.969971 93.070572 5554.22998 95.086349 2754.879883 100.07653 6721.359863 103.861603 2075.860107 105.070442 7574.879883 107.086411 5486.930176 109.101883 2367.199951 118.900528 2078.120117 119.085953 4140.5 121.065086 89233.171875 121.101784 3770.199951 129.07048 3837.340088 131.086197 3953.72998 133.101807 4444.350098 136.076401 3127.030029 138.09137 32624.599609 143.085922 6812.529785 145.101547 4914.470215 147.117081 4845.919922 157.101974 7332.879883 159.117538 9208.679688 164.070923 3639.409912 171.118057 3862.27002 175.112457 2099.129883 185.133514 6094.819824 187.148987 2785.449951 199.148438 18000.710938 201.164017 2347.050049 213.163849 14552.480469 220.133362 41415.949219 220.152771 3537.959961 221.675919 2090.860107 227.179108 4864.069824 234.150665 5764.069824 237.165588 2504.01001 241.19545 5984.290039 276.197662 2442.189941 295.242981 3493.409912 319.243378 7220.060059 337.25296 22992.109375 471.295837 2297.340088 474.336975 157674.796875 492.347412 34724.820312 510.358917 7114.459961 573.387573 4327.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016297531 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,31)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=OMNYUZHMDZLMRL-AHWVRZQESA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297531 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297531 SCANS=13148 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297533 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,31)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=OMNYUZHMDZLMRL-AHWVRZQESA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297533 SCANS=13149 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297535 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_195.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297535 SCANS=13150 52.552891 1437.23999 54.388271 1276.25 54.561722 1149.01001 55.054989 7071.990234 57.070789 22293.929688 70.065979 16086.610352 71.069077 4246.72998 73.618149 1572.47998 79.05484 1411.410034 83.086258 13355.240234 98.984596 11138.410156 101.096611 25416.759766 103.169739 1456.109985 111.198753 1328.959961 116.07093 38426.339844 117.074173 11390.139648 124.999924 2505.159912 128.574417 1748.619995 142.12265 2618.790039 143.010452 10769.509766 144.080765 3080.149902 152.027679 1580.060059 199.072937 67516.710938 225.086945 2100.830078 299.161438 19210.279297 377.536072 1944.219971 381.319275 20095.039062 399.248901 1955.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016297537 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_195.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297537 SCANS=13151 52.552891 1437.23999 54.388271 1276.25 54.561722 1149.01001 55.054989 7071.990234 57.070789 22293.929688 70.065979 16086.610352 71.069077 4246.72998 73.618149 1572.47998 79.05484 1411.410034 83.086258 13355.240234 98.984596 11138.410156 101.096611 25416.759766 103.169739 1456.109985 111.198753 1328.959961 116.07093 38426.339844 117.074173 11390.139648 124.999924 2505.159912 128.574417 1748.619995 142.12265 2618.790039 143.010452 10769.509766 144.080765 3080.149902 152.027679 1580.060059 199.072937 67516.710938 225.086945 2100.830078 299.161438 19210.279297 377.536072 1944.219971 381.319275 20095.039062 399.248901 1955.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016297539 PEPMASS=645.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=tetracosanoic-acid_L-tyrosine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C39H68N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-37(43)40-35(31-33-26-28-34(42)29-27-33)38(44)41-36(39(45)46)30-32(2)3/h26-29,32,35-36,42H,4-25,30-31H2,1-3H3,(H,40,43)(H,41,44)(H,45,46)/t35-,36-/m0/s1 INCHIAUX=UQRZSCRNZVZWDE-ZPGRZCPFSA-N PUBMED=AP_195.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297539 SCANS=13152 52.650841 1701.319946 61.094849 1880.01001 65.988503 1818.26001 66.68956 1706.569946 69.771301 1762.02002 84.081322 2445.860107 86.097023 19790.230469 92.546967 5568.390137 100.029984 2283.830078 104.843697 1750.920044 107.0858 4008.189941 126.063339 2085.550049 127.673592 1984.630005 157.100739 2346.939941 159.117065 3053.949951 171.117767 2353.090088 185.164322 4765.720215 187.11087 3518.189941 199.148087 5672.02002 213.163452 4794.77002 227.180145 2621.129883 238.216003 7629.580078 255.242615 41297.878906 281.006836 2190.850098 319.241913 5702.410156 337.251801 12675.370117 337.285706 5790.209961 439.368622 11549.360352 464.999115 3251.719971 571.443359 2312.850098 591.400269 3550.899902 591.488464 42040.320312 609.500488 2950.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016297541 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_195.mzML:scan:3270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297541 SCANS=13153 52.552891 1437.23999 54.388271 1276.25 54.561722 1149.01001 55.054989 7071.990234 57.070789 22293.929688 70.065979 16086.610352 71.069077 4246.72998 73.618149 1572.47998 79.05484 1411.410034 83.086258 13355.240234 98.984596 11138.410156 101.096611 25416.759766 103.169739 1456.109985 111.198753 1328.959961 116.07093 38426.339844 117.074173 11390.139648 124.999924 2505.159912 128.574417 1748.619995 142.12265 2618.790039 143.010452 10769.509766 144.080765 3080.149902 152.027679 1580.060059 199.072937 67516.710938 225.086945 2100.830078 299.161438 19210.279297 377.536072 1944.219971 381.319275 20095.039062 399.248901 1955.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016297543 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297543 SCANS=13154 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297545 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297545 SCANS=13155 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297547 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_glycine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-25(22-24(2)3)28(34)29-23-27(32)33/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b12-11-/t25-/m0/s1 INCHIAUX=TXJPJQSUVJQPKD-MQCQLYSJSA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297547 SCANS=13156 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297549 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_glycine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-25(22-24(2)3)28(34)29-23-27(32)33/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b12-11-/t25-/m0/s1 INCHIAUX=TXJPJQSUVJQPKD-MQCQLYSJSA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297549 SCANS=13157 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297551 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=ISQIMEBZHYMPHN-AHWVRZQESA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297551 SCANS=13158 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297553 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=ISQIMEBZHYMPHN-AHWVRZQESA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297553 SCANS=13159 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297555 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)34-26-21-23-28(34)30(36)33-27(31(37)38)22-19-20-25-32/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,36)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=NQWPEAPTYSVJNH-XODFVHPTSA-N PUBMED=AP_195.mzML:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297555 SCANS=13160 50.914959 1873.310059 58.065849 3631.090088 58.50359 1495.75 62.89957 1631.189941 71.332298 1610.359985 72.081528 21891.169922 84.081337 7935.02002 85.153801 1797.390015 88.741966 1636.219971 95.086151 2512.75 105.070236 2315.280029 107.085854 3923.379883 109.102028 2614.01001 111.560982 1767.52002 112.076279 10802.820312 112.112534 23257.279297 114.091408 2248.830078 116.391411 1902.150024 119.085892 2990.379883 120.330841 1862.859985 126.091469 3415.429932 129.138855 4396.740234 133.101456 3062.73999 141.939163 1934.920044 143.085709 2044.109985 145.101089 5781.220215 147.116699 2314.850098 154.122574 2987.449951 159.116348 5898.02002 171.116577 2371.179932 173.132599 2024.609985 185.132385 3642.669922 187.147385 2426.120117 199.148407 3448.429932 212.668869 2189.5 213.163849 3536.73999 223.147949 2258.97998 225.162491 2392.77002 227.17984 2168.459961 255.771622 2166.159912 263.178925 2746.350098 293.2258 3608.919922 298.932281 1962.060059 319.241699 4437.180176 337.251343 3137.919922 344.472168 1934.290039 350.169617 1899.01001 389.330688 2045.369995 394.309357 16810.740234 408.32666 4120.620117 411.336884 2981.620117 412.319885 13871.450195 423.432617 1998.030029 429.347076 3786.929932 430.331268 25143.910156 444.344391 4254.109863 447.361359 2972.169922 447.69635 2062.600098 465.384155 6510.350098 482.409668 7002.930176 483.394531 13234.469727 500.421509 19608.619141 501.404755 36675.988281 518.431213 117587.226562 519.414856 5677.669922 531.200806 2455.889893 536.441956 202402.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016297557 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(26(2)3)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=JNARJUKTHUMGLM-YTMVLYRLSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297557 SCANS=13161 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297559 PEPMASS=523.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=AP_195.mzML:scan:3104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297559 SCANS=13162 55.05521 2567.040039 63.02002 1787.319946 67.05497 3103.780029 69.07061 5424.669922 71.082718 4127.399902 71.086304 37291.28125 79.054871 3952.189941 81.070518 9395.709961 83.08593 5137.600098 85.064911 2041.430054 86.097008 8140.930176 88.112717 110538.132812 91.054688 8213.320312 92.555206 3700.100098 93.07048 11421.360352 95.085999 13044.160156 97.101883 2547.75 105.070343 25184.960938 107.085854 26342.080078 109.101463 9785.570312 109.552597 2278.22998 111.117447 4969.759766 114.091873 3915.629883 117.069862 12792.879883 118.619179 2192.439941 119.085663 19637.75 121.101227 10789.519531 123.117477 2634.469971 125.096336 3785.620117 126.127892 5787.069824 129.06987 6845.299805 131.085617 22634.320312 133.101364 20159.640625 135.116974 8089.910156 142.123047 6377.839844 143.085617 21966.099609 145.101242 32328.220703 147.116989 23922.119141 149.132553 4829.47998 156.137833 4205.279785 157.101242 32185.289062 159.116837 45161.699219 161.132111 13711.580078 163.112396 4165.339844 169.101471 3768.340088 170.153885 271392.375 171.116592 22774.179688 173.132141 11443.44043 175.111649 4541.950195 175.148361 6945.799805 177.126862 5134.430176 183.116928 6087.700195 184.169357 21330.900391 185.132767 26961.109375 187.112442 14844.820312 187.14859 13377.419922 189.12767 3183.149902 191.142426 2995.129883 196.169968 11311.139648 197.132233 5260.759766 198.185394 10665.370117 199.148224 80507.359375 201.163757 7104.72998 209.132156 5100.52002 210.184998 11451.25 211.148544 7405.220215 212.200714 8452.099609 213.130112 4169.97998 213.163712 78225.96875 215.17984 5884.819824 217.156982 3292.22998 222.186325 2670.810059 223.148926 3901.919922 224.20108 18724.580078 225.163116 6668.790039 226.216812 7794.689941 227.143356 7642.089844 227.179337 26968.939453 229.158859 5275.290039 231.175018 7053.589844 236.20163 7262.129883 237.163254 3081.649902 238.216705 8017.359863 239.178955 8658.540039 240.23204 3420.25 241.158401 5937.620117 241.194855 34415.101562 243.174271 11095.650391 244.677429 2741.639893 250.2164 5341.589844 253.196564 3124.300049 262.21701 6075.0 263.181183 2757.139893 264.232788 2851.01001 276.231445 2763.110107 277.197662 3601.570068 281.187866 3228.629883 293.226685 2829.320068 295.213013 2733.25 295.24176 15144.410156 309.221436 4028.399902 309.256439 6266.509766 316.263916 5836.700195 318.279083 5518.779785 319.241577 23213.029297 328.260681 2996.679932 330.279877 11286.129883 337.252411 95690.273438 370.309662 4974.310059 382.308655 4472.910156 406.347076 2686.790039 424.357178 720051.0 442.36792 144367.25 460.379242 32352.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016297561 PEPMASS=596.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tryptophan (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)39-34(28(2)3)35(41)38-32(36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,41)(H,39,40)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=BSBYHEXCCOVDIS-UYLJJLBQSA-N PUBMED=AP_195.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297561 SCANS=13163 67.054871 3292.76001 73.599068 2102.919922 79.054779 6072.02002 81.070473 11085.509766 85.065407 4053.110107 87.175713 2540.469971 91.054741 8463.490234 93.070572 11907.169922 95.086143 14244.650391 95.247467 2727.780029 100.076187 61217.769531 105.070267 24069.130859 107.079872 2415.719971 107.085892 18755.25 109.101501 11319.620117 114.091263 2403.189941 115.053932 2372.719971 117.07003 12699.980469 119.085823 19742.669922 121.101097 12067.299805 123.116951 5074.330078 125.095978 4900.160156 129.069748 7616.399902 130.065247 2825.790039 131.085358 18676.269531 132.080963 5310.930176 133.101212 17744.470703 135.116745 7173.089844 142.064743 2672.439941 143.072906 7774.040039 143.085464 18798.070312 144.08078 1062812.75 145.101074 26312.609375 147.116592 21077.179688 149.132767 3958.169922 152.987289 2913.97998 155.085358 6879.709961 156.080811 3786.23999 157.101151 28190.339844 158.095505 2999.860107 159.091629 6439.540039 159.116882 31590.890625 161.107239 127328.359375 161.132492 9153.969727 163.111298 4717.120117 169.1008 10457.5 171.116501 22342.939453 173.132248 13742.450195 175.112183 3244.780029 183.117035 10898.290039 185.132767 22345.050781 187.086746 3665.860107 187.111496 12453.009766 187.147766 10993.0 195.117355 4000.449951 197.132599 12720.790039 199.134216 1457.349976 199.148209 57681.269531 201.127472 5654.120117 201.163879 10827.150391 209.133026 8336.219727 211.14772 14745.070312 213.127106 5515.290039 213.163513 65430.101562 215.117218 4159.27002 215.179565 8336.320312 223.148468 9027.259766 225.163864 11181.19043 226.122177 3541.330078 227.143066 11195.730469 227.17894 27454.679688 229.159088 6485.120117 231.173523 4881.490234 237.163391 8360.740234 239.179016 12811.150391 241.157852 6064.799805 241.194687 33319.5 243.149307 92058.21875 243.173492 9043.860352 249.163406 4109.339844 253.193726 3555.919922 255.173996 4755.549805 255.210815 3618.610107 257.163605 13084.55957 263.180145 3336.790039 269.164185 6141.830078 271.180511 7608.720215 277.196838 3369.040039 279.211853 3986.290039 281.187927 3703.47998 283.180176 6099.129883 285.197083 3681.550049 293.225739 5911.859863 295.210022 4058.120117 295.240845 16378.320312 297.194794 12458.709961 299.210663 6737.310059 309.220856 9050.919922 309.257446 11326.570312 311.211884 6645.040039 319.241669 40023.089844 337.25235 136039.890625 357.990509 2699.669922 403.273193 7219.839844 479.342865 6225.589844 480.324524 6725.580078 486.183746 2853.830078 497.352386 781314.9375 515.363281 162499.640625 522.020325 2873.689941 533.37323 50165.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016297563 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_195.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297563 SCANS=13164 54.05941 1332.790039 58.249069 1587.530029 62.325001 1416.140015 72.045273 9772.169922 79.150337 1541.51001 82.417877 1463.660034 95.086021 2190.570068 102.203697 1636.890015 107.085609 2484.090088 119.08567 3224.72998 121.101898 1785.959961 128.107193 34163.199219 133.100891 3559.800049 145.101334 3344.0 147.116547 2282.350098 157.10112 3796.689941 159.116348 4084.52002 168.137405 2125.070068 171.116074 3399.790039 182.154434 2252.840088 184.168488 1666.829956 185.132507 2922.840088 199.148178 8890.80957 213.163742 7212.160156 215.177963 1974.209961 227.178726 4498.620117 231.176712 1707.469971 295.240723 2148.919922 337.252533 4931.220215 371.440857 1939.040039 382.310211 70166.851562 400.320129 25495.710938 418.331757 14932.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297565 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 11; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_195.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297565 SCANS=13165 50.810909 1322.839966 56.20562 1469.839966 65.699242 1589.01001 70.276367 1542.199951 71.365028 1480.880005 72.045273 3583.659912 78.372139 1444.869995 93.707733 1799.780029 119.085533 2033.650024 121.877258 1885.280029 128.107147 14262.5 133.100906 2805.699951 145.100891 1837.839966 157.101578 3394.379883 159.117401 2299.959961 171.116211 2725.580078 199.148712 6124.740234 213.163757 5510.560059 241.195816 2880.899902 244.580429 1644.459961 337.252014 7850.0 382.310791 51449.691406 400.321991 13851.540039 402.90036 1819.77002 418.330902 1912.359985 440.210602 1956.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016297567 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9+/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-DTWKUNHWSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297567 SCANS=13166 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016297569 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)19-14(11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=PIPBXOVSEMLUHM-XBFCOCLRSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297569 SCANS=13167 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016297571 PEPMASS=369.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-tyrosine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-14(9-25)16(22)19-13(17(23)24)8-11-3-5-12(20)6-4-11/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=JJCBTSSLLXDPDF-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297571 SCANS=13168 52.645672 1222.290039 80.582047 1412.52002 84.956558 1551.26001 91.374207 1212.119995 92.016411 1739.400024 103.054527 3717.340088 104.053223 5944.640137 105.069969 1539.609985 119.073288 3284.909912 120.081146 43975.25 131.085739 2369.790039 131.718658 1585.699951 146.060165 6660.490234 148.112061 18498.359375 148.97818 1432.650024 150.058517 2719.5 164.071121 2753.02002 176.073685 1513.199951 178.646652 1471.599976 186.76767 1435.25 192.101883 67273.617188 282.000824 1518.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016297573 PEPMASS=369.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-tyrosine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-14(9-25)16(22)19-13(17(23)24)8-11-3-5-12(20)6-4-11/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=JJCBTSSLLXDPDF-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297573 SCANS=13169 56.050388 6243.399902 61.011539 21249.400391 62.776402 1393.75 64.742172 1591.310059 65.36174 1427.390015 67.630363 1267.400024 70.653816 1524.930054 73.348663 1511.800049 76.911926 1562.180054 91.054993 4102.589844 92.547752 1801.589966 93.070549 5529.660156 103.054657 19197.230469 104.053291 29187.310547 105.07029 6793.319824 118.064842 2214.840088 119.073303 18741.369141 120.081093 272523.53125 128.070877 27434.400391 131.085556 13181.429688 133.032425 8489.490234 146.06012 31039.259766 148.112122 91409.078125 150.058548 17313.900391 151.978058 1737.25 164.070862 15216.280273 166.086441 3620.620117 176.074081 46751.359375 187.354736 1582.589966 192.101913 372244.34375 204.070999 1931.199951 220.096573 7557.069824 275.103516 2720.840088 321.144318 3752.889893 350.932098 1991.27002 366.242065 1790.109985 392.616058 1662.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016297575 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)17-12(15(22)16-9-14(20)21)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,22)(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=IQVOATRBLWTCKC-LBPRGKRZSA-N PUBMED=AP_189.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297575 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297575 SCANS=13170 56.003071 1210.680054 61.011608 9989.080078 61.037182 1477.02002 62.49947 1452.25 63.7239 1192.829956 75.762306 1243.160034 80.68689 1192.72998 91.054779 2813.330078 93.070686 3997.0 103.054466 8917.780273 105.070557 4142.470215 116.034103 3187.719971 119.073067 10816.589844 120.081078 124191.867188 128.070709 16929.130859 131.085968 8117.459961 146.060104 20877.0 148.112228 48119.449219 164.070541 8434.980469 176.073975 23020.429688 188.054306 1759.23999 192.101913 179756.375 207.064468 1786.060059 213.623367 1412.359985 217.589142 1412.01001 220.097733 2026.0 247.095184 1445.170044 261.086731 2023.910034 264.081207 1545.780029 307.128174 12345.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297577 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S/c1-2-3-4-9(15)12-7(5-14)10(16)13-8(6-19)11(17)18/h3-4,7-8,14,19H,2,5-6H2,1H3,(H,12,15)(H,13,16)(H,17,18)/b4-3+/t7-,8+/m1/s1 INCHIAUX=PZJKDPNZFMZWJT-ZGNIKFQOSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297577 SCANS=13171 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016297579 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-glutamate (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-2-3-4-10(17)14-9(7-16)12(20)15-8(13(21)22)5-6-11(18)19/h2,8-9,16H,1,3-7H2,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/t8-,9-/m0/s1 INCHIAUX=CIONVSQOFLAGJT-IUCAKERBSA-L PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297579 SCANS=13172 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016297581 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-proline_L-valine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-8(2)12(14(20)21)15-13(19)10-5-4-6-16(10)11(18)7-9(3)17/h8-10,12,17H,4-7H2,1-3H3,(H,15,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=VXXSVHMAQQEBCN-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297581 SCANS=13173 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297583 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-6(2)10(11(17)18)13-9(16)5-12-8(15)4-7(3)14/h6-7,10,14H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7?,10-/m0/s1 INCHIAUX=YPPJJBWVTXVWCF-MHPPCMCBSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297583 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297583 SCANS=13174 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016297585 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(12(19)20)5-11(18)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=NHBRORWOXYFZSN-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297585 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297585 SCANS=13175 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297587 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=BJAXWYIGSLMRPV-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297587 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297587 SCANS=13176 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016297588 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-8(3-4-11(18)19)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=KVEMIEHXYPVOAS-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297588 SCANS=13177 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297590 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)20-14(22)8-7-12(18)16(24)19-13(17(25)26)9-11-5-3-2-4-6-11/h2-6,12-13H,7-9,18H2,1H3,(H,19,24)(H,25,26)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=OCSTZRJMPLVXDW-STQMWFEESA-N PUBMED=AP_189.mzML:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297590 SCANS=13178 52.078892 1303.800049 54.411991 1335.77002 70.065857 3083.620117 73.029228 1495.25 89.060623 1596.670044 116.07093 10400.580078 128.07074 4982.640137 130.065231 25160.890625 132.065872 1761.130005 132.080887 27867.699219 135.8414 1376.180054 138.795517 1422.109985 142.064667 2578.459961 144.081024 2546.860107 151.097336 3227.689941 157.075928 1734.319946 158.084045 6415.970215 159.091797 37497.429688 160.0755 3816.060059 167.060883 2125.840088 169.076218 2078.709961 170.060028 5871.950195 176.073669 10426.530273 185.070923 42042.761719 188.070831 2779.26001 203.08165 14226.540039 217.082321 4547.529785 229.082016 6893.259766 231.112793 109257.828125 259.107239 4108.209961 271.129303 1690.530029 272.122101 1547.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016297592 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h4-5,7-8,14H,3,6H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/b5-4+/t7-,8-/m0/s1 INCHIAUX=RDLGBKKCPUTDDN-VEVSIANRSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297592 SCANS=13179 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016297594 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-proline (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-5-9(2)12(18)15-10(8-17)13(19)16-7-4-6-11(16)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=AIAJKHHJTIRSCB-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297594 SCANS=13180 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297596 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(22-26(33)34)28(35)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/p-1/b12-11-/t24-,27-/m0/s1 INCHIAUX=RQFHPRPESJBXAR-BPLKABRVSA-M PUBMED=AP_189.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297596 SCANS=13181 54.590382 1789.699951 54.754089 1628.430054 59.980431 1622.48999 72.081619 12514.389648 81.284889 1616.47998 88.973572 1950.560059 91.222511 1806.890015 93.070862 2480.679932 98.557564 1799.680054 103.492172 1712.140015 105.070107 2842.449951 107.085693 2944.27002 118.086632 20482.119141 119.085274 2498.590088 131.0858 3729.800049 131.899323 1867.219971 133.101257 3526.26001 135.116425 2139.320068 141.720428 2138.26001 147.116776 3563.929932 157.101059 4844.080078 159.11702 6966.399902 171.117279 3363.100098 185.133286 2592.659912 199.148361 4826.390137 200.127762 4233.299805 201.165955 1781.290039 209.132553 9214.120117 213.164337 5369.709961 223.148209 2007.589966 227.143036 5351.72998 237.164398 2504.649902 241.194763 1885.579956 252.883026 2079.820068 267.78891 2086.389893 295.240967 2025.819946 305.432312 1954.119995 319.241913 13908.25 337.252319 30091.070312 454.331909 65376.71875 470.802612 2266.060059 472.343109 18663.310547 508.363647 2318.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016297599 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-10(2)14(19)18-13(9-12-7-5-4-6-8-12)15(20)17-11(3)16(21)22/h4-8,11,13H,1,9H2,2-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LHMQWJFBTRAWKS-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297599 SCANS=13182 50.757259 1069.869995 60.671001 1278.339966 66.195953 1185.050049 85.07618 1329.369995 90.977226 4190.160156 100.340118 1265.810059 118.065071 1978.72998 130.065262 12179.209961 132.080887 33003.820312 142.065186 3052.01001 143.073013 5286.899902 144.080994 4604.509766 157.076218 2560.719971 158.083603 8704.200195 158.704071 1608.550049 159.078766 1995.780029 159.09169 36408.859375 160.075867 4239.27002 167.060928 1855.5 170.05983 8652.490234 174.091095 5601.779785 185.070938 61326.519531 187.122391 1847.119995 188.072235 2244.790039 202.073608 1534.569946 203.081497 14853.219727 216.101883 12179.570312 225.763535 1387.290039 231.112686 121716.25 259.107178 8667.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016297601 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9-,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-BBBLOLIVSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297601 SCANS=13183 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016297603 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-9(2)7-12(18)16-6-4-5-11(16)13(19)15-10(8-17)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=ITXXSCIPSUQCQE-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297603 SCANS=13184 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297605 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-aspartic acid (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)32-28(24(3)5-2)29(36)31-25(30(37)38)23-27(34)35/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/b13-12-/t24-,25+,28-/m1/s1 INCHIAUX=PNJKJRMKEVQTBS-DKUCOZBUSA-N PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297605 SCANS=13185 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016297607 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297607 SCANS=13186 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016297609 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297609 SCANS=13187 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016297611 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297611 SCANS=13188 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016297613 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297613 SCANS=13189 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016297615 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)19-11(8-21)13(23)20-10(14(24)25)5-4-6-18-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9?,10-,11+/m0/s1 INCHIAUX=WZXDAHYTBZWTIJ-QXXIUIOUSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297615 SCANS=13190 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016297617 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-glutamate (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-3-7(2)11(19)15-9(6-16)12(20)14-8(13(21)22)4-5-10(17)18/h3,8-9,16H,4-6H2,1-2H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)/p-2/b7-3+/t8-,9-/m0/s1 INCHIAUX=ZMEXXYNKBQIFBH-LFTMGRLWSA-L PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297617 SCANS=13191 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016297619 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-proline (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-2-3-4-7-12(18)15-10(9-17)13(19)16-8-5-6-11(16)14(20)21/h10-11,17H,2-9H2,1H3,(H,15,18)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=PTNFMDXIQFANMY-MNOVXSKESA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297619 SCANS=13192 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297621 PEPMASS=584.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(36)35-29(37)24-23-26(32)30(38)34-25-20-19-21-27(33)31(39)40/h9-10,26-27H,2-8,11-25,32-33H2,1H3,(H,34,38)(H,39,40)(H,35,36,37)/b10-9-/t26-,27-/m0/s1 INCHIAUX=FGKFAXDEIDLICB-KHRVDXMQSA-N PUBMED=AP_189.mzML:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297621 SCANS=13193 57.07074 2296.449951 85.101807 3256.429932 87.044594 7683.169922 89.060333 184187.078125 105.046303 1790.949951 107.07074 17070.75 130.086334 11904.5 131.070526 2813.669922 133.086029 204726.8125 151.097107 2865.689941 177.112122 68416.820312 221.138672 5911.100098 225.086136 2017.410034 226.355957 2104.129883 239.149048 6580.22998 247.749191 1975.550049 281.592651 2090.610107 283.176178 9438.25 327.201263 8346.570312 371.227356 45078.820312 387.0672 2046.73999 426.111481 2148.899902 440.312988 16296.709961 510.678833 2503.879883 518.677734 2546.449951 528.77417 2241.810059 584.425537 6331.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016297623 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-tryptophan (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C19H23N3O7/c1-10(23)6-16(24)22-15(19(28)29)8-17(25)21-14(18(26)27)7-11-9-20-13-5-3-2-4-12(11)13/h2-5,9-10,14-15,20,23H,6-8H2,1H3,(H,21,25)(H,22,24)(H,26,27)(H,28,29)/t10?,14-,15-/m0/s1 INCHIAUX=KAQDEMYBRVMUHK-YSYSQYOCSA-N PUBMED=AP_189.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297623 SCANS=13194 59.456089 1423.319946 68.405884 1572.569946 77.473518 1555.839966 80.064789 1670.079956 84.045059 2196.469971 85.504837 1818.660034 102.055298 2318.909912 117.057457 1677.400024 121.785027 1676.339966 129.104095 1433.890015 130.065292 19913.740234 132.080887 33407.988281 142.065048 4620.740234 144.079987 3880.590088 148.060699 3232.25 157.076538 1992.680054 158.08371 10921.179688 159.09166 39435.898438 160.075714 5535.669922 167.060959 2311.080078 170.059631 10167.469727 185.070908 59774.671875 202.073212 2194.419922 203.081543 14199.969727 229.56842 1877.959961 231.112732 140238.125 259.108093 11775.080078 317.113312 2017.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297625 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:3110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297625 SCANS=13195 61.59745 1149.430054 63.097462 1104.160034 63.285412 1347.390015 76.060341 1284.22998 86.208054 1374.5 89.059853 1486.439941 92.546753 2580.030029 99.044449 3337.139893 105.045647 1426.329956 112.087486 1596.089966 116.070717 2294.439941 134.060135 1440.040039 138.047028 1493.73999 144.044403 12904.339844 162.05481 2401.610107 163.827454 1840.890015 188.03421 57377.941406 197.523224 1765.810059 216.06543 49010.339844 234.075836 11897.5 349.233368 3046.5 349.320923 3201.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016297627 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartate_L-threonine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(12(19)20)5-10(18)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t7-,8+,11+/m1/s1 INCHIAUX=SCVJYWCVSAYNBS-FYBVGQRMSA-M PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297627 SCANS=13196 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297629 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)18-11(6-19)13(21)17-10(14(22)23)4-9-5-15-7-16-9/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/b8-3+/t10-,11-/m0/s1 INCHIAUX=MDULFNNVXSPVBS-CWPUROJRSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297629 SCANS=13197 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016297631 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297631 SCANS=13198 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016297633 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297633 SCANS=13199 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297635 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297635 SCANS=13200 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016297637 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-histidine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-8(19)3-4-12(20)18-11(5-10-6-15-7-16-10)13(21)17-9(2)14(22)23/h6-7,9,11H,3-5H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t9-,11-/m0/s1 INCHIAUX=SXAPFRLDGOWCCR-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297637 SCANS=13201 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016297639 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-glutamate (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)32-28(24(2)3)29(36)31-25(30(37)38)22-23-27(34)35/h11-12,24-25,28H,4-10,13-23H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/p-2/b12-11-/t25-,28-/m0/s1 INCHIAUX=AGTGGAYRODXJON-WNNSPIATSA-L PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297639 SCANS=13202 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016297641 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=KUKQSJMVBVVVCY-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297641 SCANS=13203 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016297643 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=KUKQSJMVBVVVCY-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297643 SCANS=13204 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016297645 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-27(23(2)3)28(35)30-24(29(36)37)22-26(33)34/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/b12-11-/t24-,27-/m0/s1 INCHIAUX=QBTZODUXJJBGRA-BPLKABRVSA-N PUBMED=AP_189.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297645 SCANS=13205 54.590382 1789.699951 54.754089 1628.430054 59.980431 1622.48999 72.081619 12514.389648 81.284889 1616.47998 88.973572 1950.560059 91.222511 1806.890015 93.070862 2480.679932 98.557564 1799.680054 103.492172 1712.140015 105.070107 2842.449951 107.085693 2944.27002 118.086632 20482.119141 119.085274 2498.590088 131.0858 3729.800049 131.899323 1867.219971 133.101257 3526.26001 135.116425 2139.320068 141.720428 2138.26001 147.116776 3563.929932 157.101059 4844.080078 159.11702 6966.399902 171.117279 3363.100098 185.133286 2592.659912 199.148361 4826.390137 200.127762 4233.299805 201.165955 1781.290039 209.132553 9214.120117 213.164337 5369.709961 223.148209 2007.589966 227.143036 5351.72998 237.164398 2504.649902 241.194763 1885.579956 252.883026 2079.820068 267.78891 2086.389893 295.240967 2025.819946 305.432312 1954.119995 319.241913 13908.25 337.252319 30091.070312 454.331909 65376.71875 470.802612 2266.060059 472.343109 18663.310547 508.363647 2318.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016297647 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297647 SCANS=13206 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016297649 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297649 SCANS=13207 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016297651 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297651 SCANS=13208 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016297653 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297653 SCANS=13209 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016297655 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-8(2)12(14(24)25)20-13(23)10(5-4-6-18-15(16)17)19-11(22)7-9(3)21/h8-10,12,21H,4-7H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9?,10-,12-/m0/s1 INCHIAUX=RSUGBSTXJCDPCO-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297655 SCANS=13210 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016297657 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=RETPSBVAZUMLHQ-MNOVXSKESA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297657 SCANS=13211 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297659 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=RETPSBVAZUMLHQ-MNOVXSKESA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297659 SCANS=13212 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016297661 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=RETPSBVAZUMLHQ-MNOVXSKESA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297661 SCANS=13213 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297663 PEPMASS=346.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-arginine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H27N5O5/c1-8(2)6-11(21)18-10(7-20)12(22)19-9(13(23)24)4-3-5-17-14(15)16/h8-10,20H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10+/m0/s1 INCHIAUX=DNZPPJAYCOCISS-VHSXEESVSA-N PUBMED=AP_189.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297663 SCANS=13214 70.065948 3692.22998 96.9888 1387.719971 101.261337 1347.959961 112.087387 2051.0 116.071152 7659.540039 118.955688 1538.47998 142.086044 1656.439941 144.101944 16655.279297 155.371796 1519.439941 158.092773 2770.830078 175.118958 8062.060059 185.153854 4863.589844 241.11882 2427.97998 246.474121 1415.01001 299.787445 1589.349976 335.718506 1664.26001 346.116333 5716.359863 346.208557 24201.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016297665 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)15-9(6-16)12(20)14-8(13(21)22)5-10(17)18/h7-9,16H,3-6H2,1-2H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)/t7?,8-,9+/m0/s1 INCHIAUX=GAXDPOJTMPORSX-SXNZSPLWSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297665 SCANS=13215 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297667 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(28(34)35)22-26(33)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/b12-11-/t24-,27-/m0/s1 INCHIAUX=YXXHARFLJLUSCR-BPLKABRVSA-N PUBMED=AP_189.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297667 SCANS=13216 54.590382 1789.699951 54.754089 1628.430054 59.980431 1622.48999 72.081619 12514.389648 81.284889 1616.47998 88.973572 1950.560059 91.222511 1806.890015 93.070862 2480.679932 98.557564 1799.680054 103.492172 1712.140015 105.070107 2842.449951 107.085693 2944.27002 118.086632 20482.119141 119.085274 2498.590088 131.0858 3729.800049 131.899323 1867.219971 133.101257 3526.26001 135.116425 2139.320068 141.720428 2138.26001 147.116776 3563.929932 157.101059 4844.080078 159.11702 6966.399902 171.117279 3363.100098 185.133286 2592.659912 199.148361 4826.390137 200.127762 4233.299805 201.165955 1781.290039 209.132553 9214.120117 213.164337 5369.709961 223.148209 2007.589966 227.143036 5351.72998 237.164398 2504.649902 241.194763 1885.579956 252.883026 2079.820068 267.78891 2086.389893 295.240967 2025.819946 305.432312 1954.119995 319.241913 13908.25 337.252319 30091.070312 454.331909 65376.71875 470.802612 2266.060059 472.343109 18663.310547 508.363647 2318.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016297669 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-9(6-16)12(20)15-8(13(21)22)5-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=JEXWZTVKWCWZPI-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297669 SCANS=13217 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297671 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-7(2)10(14-9(15)4-5-19-3)11(16)13-8(6-20)12(17)18/h7-8,10,20H,4-6H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=TUQXPCVCWMNUIC-WPRPVWTQSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297671 SCANS=13218 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016297673 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-7(2)10(14-9(15)4-5-19-3)11(16)13-8(6-20)12(17)18/h7-8,10,20H,4-6H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=TUQXPCVCWMNUIC-WPRPVWTQSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297673 SCANS=13219 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016297675 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297675 SCANS=13220 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297677 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297677 SCANS=13221 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016297679 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297679 SCANS=13222 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297681 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11+/m0/s1 INCHIAUX=JTPJWNSMAJVYCL-MJKAUQOVSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297681 SCANS=13223 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016297683 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-11-4-3-6-15(20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XJYDFCLXEMNEFJ-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297683 SCANS=13224 68.611183 1445.48999 72.081497 6290.97998 76.485733 1617.140015 84.820633 1403.369995 111.955307 1591.030029 115.05455 4768.850098 117.057587 4604.899902 118.086189 2530.639893 119.819199 1551.920044 130.06517 36767.5 132.080826 89787.796875 142.065247 8621.299805 144.08107 15621.540039 145.099609 2126.120117 157.076248 7572.839844 158.083771 22702.730469 158.096359 2053.560059 159.091675 120911.179688 160.075302 9878.480469 160.111893 6351.200195 167.060394 4428.959961 169.075729 3713.350098 170.05983 21357.779297 170.096817 4081.47998 179.522354 1665.780029 181.601242 1798.400024 185.070953 150382.9375 187.085831 2051.47998 187.123169 4352.060059 202.073914 5598.790039 203.081497 40943.371094 216.064789 2213.149902 231.112701 419515.4375 242.451767 1739.959961 259.107483 50860.800781 287.13913 2929.25 END IONS BEGIN IONS TITLE=CCMSLIB00016297685 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-11-4-3-6-15(20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XJYDFCLXEMNEFJ-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297685 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297685 SCANS=13225 51.41481 1273.449951 52.35413 1250.51001 55.054939 1324.839966 56.026459 1306.140015 72.081459 5886.419922 85.313988 1331.359985 85.736343 1302.02002 98.0606 3871.199951 100.112473 2321.73999 107.691757 1587.26001 116.0709 18946.070312 116.246361 1396.790039 132.080688 3280.169922 144.10199 50765.691406 144.454483 1350.640015 146.060333 8107.169922 159.091766 22154.970703 188.070618 23677.169922 205.097473 6377.290039 281.153992 1473.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016297687 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)14-9(2)12(18)15-10(13(19)20)6-7-21-3/h9-10H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=GIAATUUHYVFJIP-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297687 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297687 SCANS=13226 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016297689 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WZSQACDSEMHHOX-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297689 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297689 SCANS=13227 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016297691 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CCSC)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)15-9(13(20)21)7-11(17)14-8(12(18)19)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=AWSXBEPTSHMZLV-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297691 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297691 SCANS=13228 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016297693 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297693 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297693 SCANS=13229 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016297695 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297695 SCANS=13230 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016297697 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297697 SCANS=13231 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016297699 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-OCIBVNFRSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297699 SCANS=13232 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016297701 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297701 SCANS=13233 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016297704 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297704 SCANS=13234 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297706 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297706 SCANS=13235 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016297708 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297708 SCANS=13236 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016297710 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297710 SCANS=13237 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016297711 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297711 SCANS=13238 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016297713 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297713 SCANS=13239 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016297715 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-leucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)4-10(14(22)23)16-13(21)9(6-12(19)20)15-11(18)5-8(3)17/h7-10,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=RBKDLSBQBARNOR-AGROOBSYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297715 SCANS=13240 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016297717 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-proline (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-5-9(2)12(18)15-10(8-17)13(19)16-7-4-6-11(16)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,18)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=AIAJKHHJTIRSCB-ZOCYIJKUSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297717 SCANS=13241 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297719 PEPMASS=293.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)12-6-10(16)13-8(11(17)18)3-4-19-2/h7-8,14H,3-6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=AJROQXHYVRMNGO-MQWKRIRWSA-N PUBMED=AP_189.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297719 SCANS=13242 53.234482 1035.569946 54.151588 1027.170044 58.995731 1233.900024 63.35194 1105.75 65.1371 1229.890015 74.006668 6418.990234 76.022263 2427.639893 80.742043 1165.390015 81.693573 1319.900024 81.747841 1295.469971 102.001228 8666.009766 102.037727 3895.52002 107.071297 1216.829956 130.065277 15846.980469 132.044418 8768.230469 146.027023 27046.039062 147.058517 3258.209961 148.043182 7600.069824 157.076218 6776.029785 158.060043 15792.339844 160.133636 3162.969971 173.070847 2780.570068 174.022278 3617.830078 175.086823 15643.990234 201.066299 7342.700195 203.081985 2737.969971 220.063919 43269.378906 247.108047 4900.680176 275.10141 2420.75 305.276337 1571.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016297721 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)12-6-10(16)13-8(11(17)18)3-4-19-2/h7-8,14H,3-6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=AJROQXHYVRMNGO-MQWKRIRWSA-N PUBMED=AP_189.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297721 SCANS=13243 55.055168 1158.0 58.995789 2597.320068 71.073708 1320.189941 72.078117 1850.170044 72.081627 21540.439453 74.00663 2097.830078 76.022331 13489.780273 88.595329 1234.380005 94.066368 1341.069946 102.001167 3741.27002 107.301109 1383.560059 113.042198 5273.100098 118.086952 8486.450195 118.3498 1169.01001 130.065109 6466.660156 132.044571 2456.47998 142.049973 1734.849976 144.10231 2426.100098 148.04274 52511.660156 158.059845 11620.30957 173.072098 1488.380005 175.086777 8389.910156 176.037888 4342.299805 177.688202 1443.829956 191.01088 1556.939941 201.06723 3885.030029 202.089493 7754.950195 230.084259 2397.649902 247.110245 4564.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016297723 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297723 SCANS=13244 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016297725 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297725 SCANS=13245 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016297728 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297728 SCANS=13246 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016297729 PEPMASS=309.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H20N2O5/c1-10(18)7-13(19)16-9-14(20)17-12(15(21)22)8-11-5-3-2-4-6-11/h2-6,10,12,18H,7-9H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t10?,12-/m0/s1 INCHIAUX=GBUXQYXBGOLGMN-KFJBMODSSA-N PUBMED=AP_189.mzML:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297729 SCANS=13247 54.2099 1029.189941 60.59581 1321.140015 71.036812 1227.050049 72.081673 2228.570068 77.26725 1320.430054 102.055496 1507.819946 115.50148 1431.380005 116.062698 2777.399902 116.07093 54797.421875 120.072441 2165.459961 120.081078 40183.351562 144.06575 7039.160156 148.339218 1656.829956 156.869461 1353.48999 158.117813 5543.330078 166.086227 9361.259766 192.10347 1684.410034 299.309204 1445.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016297731 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)15-9(6-10(18)19)13(21)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t7?,8-,9+,11+/m1/s1 INCHIAUX=NBFKJSIICSSBFQ-VDXOJMHISA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297731 SCANS=13248 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016297733 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297733 SCANS=13249 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016297735 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297735 SCANS=13250 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297737 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297737 SCANS=13251 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016297739 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)19-14(10-13-6-4-3-5-7-13)16(22)18-12(2)17(23)24/h3-7,12,14H,8-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=KWJQOJJXOBFWKR-JSGCOSHPSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297739 SCANS=13252 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016297741 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O5/c1-5-6-13(4)18(24)22-17(12(2)3)19(25)21-16(20(26)27)11-14-7-9-15(23)10-8-14/h7-10,12-13,16-17,23H,5-6,11H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t13?,16-,17-/m0/s1 INCHIAUX=DPJMKXAFWMEDDK-LMARGRMVSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297741 SCANS=13253 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016297743 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ZXBDGIHUKOUKSQ-LYDQXETESA-N PUBMED=AP_189.mzML:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297743 SCANS=13254 51.761742 1685.359985 60.47715 1847.380005 63.427158 1762.469971 68.984077 1900.449951 69.070541 4314.839844 72.045189 25213.230469 73.414299 2116.51001 81.070602 3568.860107 83.086563 2264.969971 109.101143 4124.660156 114.091843 7275.02002 128.107162 9615.610352 142.123001 7742.72998 150.349045 1869.430054 156.138382 5826.169922 170.15416 2398.300049 172.580368 2229.280029 184.169098 3342.870117 198.184906 2989.76001 204.749802 2416.209961 244.092117 2761.080078 245.228439 2697.129883 308.294678 189257.234375 516.372742 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00016297745 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-isoleucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(14(22)23)16-11(19)6-9(13(20)21)15-10(18)5-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/t7-,8?,9-,12-/m0/s1 INCHIAUX=GHAJHGAYLHTHPP-QIBUCQJQSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297745 SCANS=13255 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016297747 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297747 SCANS=13256 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016297749 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297749 SCANS=13257 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016297751 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297751 SCANS=13258 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016297753 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297753 SCANS=13259 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016297755 PEPMASS=307.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)18-13(16(22)17-10-15(20)21)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=VODOHXVCTYJKQW-ZDUSSCGKSA-N PUBMED=AP_189.mzML:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297755 SCANS=13260 57.617939 1054.5 70.065987 13036.459961 93.070053 1596.01001 98.096786 8161.009766 114.055367 4226.589844 121.065071 32390.339844 142.086349 67894.796875 195.742142 1703.150024 215.333817 1475.930054 261.123322 15706.219727 271.28656 1350.780029 307.162079 2875.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016297757 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)23-18(12(3)24)19(26)22-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=QOGACKVWBMRACP-PUECVXPYSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297757 SCANS=13261 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016297759 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tryptophan (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)23-18(12(3)24)19(26)22-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=QOGACKVWBMRACP-PUECVXPYSA-N PUBMED=AP_189.mzML:scan:1915 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297759 SCANS=13262 50.420879 1273.209961 56.95192 1242.130005 79.973579 1313.839966 86.09697 9354.55957 102.055794 1917.790039 108.464371 1557.640015 114.205276 1744.22998 117.05761 3090.840088 130.064896 13593.230469 132.070847 2128.179932 132.080872 40187.351562 142.065201 5537.470215 144.080414 4428.529785 157.076736 1752.219971 158.084229 13628.620117 158.095734 2667.620117 158.117691 5897.77002 159.091675 55523.460938 160.076004 3477.300049 170.059891 9375.730469 185.070862 63659.710938 188.070511 3522.02002 195.73494 1611.459961 203.081757 15681.080078 207.067978 1994.609985 231.112671 169622.296875 259.10733 21638.630859 301.155304 1958.609985 339.7146 1780.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016297761 PEPMASS=412.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tryptophan (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)23-18(12(3)24)19(26)22-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=QOGACKVWBMRACP-PUECVXPYSA-N PUBMED=AP_189.mzML:scan:1929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297761 SCANS=13263 51.271839 1141.650024 67.291237 1328.380005 88.017014 1420.439941 101.706589 1392.170044 118.707542 1508.819946 177.086548 1623.369995 181.072983 3398.800049 203.72879 1528.689941 226.104492 2922.169922 270.841492 1697.829956 299.100189 38644.871094 335.991547 1597.47998 366.141205 2206.01001 393.219604 1750.560059 412.184326 43670.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016297763 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)13-6-10(17)14-11(8(3)15)12(18)19/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,11+/m1/s1 INCHIAUX=PPQPNSAYBPYHCR-VOXUXLNDSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297763 SCANS=13264 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016297765 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297765 SCANS=13265 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016297767 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297767 SCANS=13266 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016297769 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297769 SCANS=13267 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016297771 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297771 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297771 SCANS=13268 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016297773 PEPMASS=341.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=VJQPZZBQMWGXBM-STQMWFEESA-N PUBMED=AP_189.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297773 SCANS=13269 50.50248 1226.47998 56.0504 2328.330078 61.011559 13881.919922 90.977211 2387.75 93.070236 1645.76001 101.09156 1384.300049 121.065117 38035.53125 128.070709 23338.560547 131.483963 1549.050049 132.568878 1606.670044 133.767776 1387.959961 138.091278 9204.580078 146.081116 2205.02002 173.092041 6320.370117 175.745071 1637.780029 176.058487 1771.689941 176.07399 34962.21875 204.956985 2160.280029 209.040054 1451.300049 247.107727 2196.73999 293.149628 9744.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016297775 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-glutamate_L-serine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-3-7(2)11(19)14-8(4-5-10(17)18)12(20)15-9(6-16)13(21)22/h3,8-9,16H,4-6H2,1-2H3,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/p-1/b7-3+/t8-,9-/m0/s1 INCHIAUX=CAIOZEKFFGVJSH-LFTMGRLWSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297775 SCANS=13270 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016297777 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-M PUBMED=AP_189.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297777 SCANS=13271 51.240028 1278.869995 53.942478 1244.680054 56.050369 15758.830078 67.054916 1629.680054 68.52832 1310.400024 76.02243 7563.109863 82.029381 3547.48999 84.045067 156248.625 84.081497 5532.700195 85.029114 6110.689941 86.0065 1490.910034 86.517883 1438.060059 92.547508 2887.27002 100.039833 5973.060059 102.055412 5040.319824 102.166023 1468.089966 104.787354 1573.449951 105.000763 2462.719971 112.076088 12139.75 122.027283 40112.578125 128.034363 8845.870117 128.070801 297143.25 130.049881 18726.990234 132.011353 4673.350098 133.032516 2953.959961 142.032166 29554.619141 148.042801 12708.209961 150.058701 2362.120117 155.045441 2508.070068 156.065536 117757.09375 170.026855 5458.790039 174.076187 220756.09375 181.07341 2885.550049 182.057526 2673.879883 184.060349 4298.910156 187.053619 4879.180176 188.037811 20213.859375 195.022827 6409.52002 202.071167 23637.150391 213.032928 46310.300781 215.048355 10692.129883 231.044083 3044.550049 233.059189 19745.720703 237.062424 2739.540039 241.027939 15592.719727 241.063797 16520.630859 259.039368 14428.0 259.074158 11558.780273 261.090332 2119.159912 282.121368 30165.199219 287.068634 9412.879883 305.079102 14029.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016297779 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297779 SCANS=13272 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016297781 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297781 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297781 SCANS=13273 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297783 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297783 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297783 SCANS=13274 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016297785 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-proline_L-valine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-9(2)12(14(19)20)15-13(18)10-5-4-7-16(10)11(17)6-8-21-3/h9-10,12H,4-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=JJVNNUACJANPFA-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297785 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297785 SCANS=13275 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297787 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297787 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297787 SCANS=13276 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016297789 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297789 SCANS=13277 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016297791 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297791 SCANS=13278 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016297793 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)15-10(7(2)3)12(18)14-9(6-16)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=YUXQYOWCVRUWNP-VCQGXKKCSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297793 SCANS=13279 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016297795 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)15-10(7(2)3)12(18)14-9(6-16)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=YUXQYOWCVRUWNP-VCQGXKKCSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297795 SCANS=13280 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016297797 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297797 SCANS=13281 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016297799 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297799 SCANS=13282 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297801 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297801 SCANS=13283 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016297802 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(13(19)20)14-12(18)10(8(5)16)15-11(17)7(3)4/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=FQQSQGRYTDXWDI-UTLUCORTSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297802 SCANS=13284 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016297805 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(13(19)20)14-12(18)10(8(5)16)15-11(17)7(3)4/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=FQQSQGRYTDXWDI-UTLUCORTSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297805 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297805 SCANS=13285 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016297806 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-9(2)13(15(22)23)19-14(21)11(6-10-7-16-8-17-10)18-12(20)4-5-24-3/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=LPKORYFEJDSOFC-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297806 SCANS=13286 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016297808 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-proline (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(18)15-12(9(3)17)13(19)16-6-4-5-10(16)14(20)21/h8-10,12,17H,4-7H2,1-3H3,(H,15,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=IJLWQHQTTLXNJF-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297808 SCANS=13287 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297810 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)19-10(6-4-7-18-15(16)17)13(23)20-11(8-21)14(24)25/h9-11,21H,3-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=LCSNYIDWNHUUAF-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297810 SCANS=13288 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016297812 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-SXNZSPLWSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297812 SCANS=13289 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016297814 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=POWNVYIBJOGJPV-YWTFCRFGSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297814 SCANS=13290 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297817 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=POWNVYIBJOGJPV-YWTFCRFGSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297817 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297817 SCANS=13291 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016297818 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=POWNVYIBJOGJPV-YWTFCRFGSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297818 SCANS=13292 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297820 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S/c1-3-6(2)9(15)12-7(4-14)10(16)13-8(5-19)11(17)18/h3,7-8,14,19H,4-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/b6-3+/t7-,8+/m1/s1 INCHIAUX=YEHVLSIQHFJWIN-WEUVJMFPSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297820 SCANS=13293 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016297822 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10+/m1/s1 INCHIAUX=NWDFIPOJZGNTPY-PIOFTHJTSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297822 SCANS=13294 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016297824 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297824 SCANS=13295 53.574581 1011.630005 55.055069 5696.350098 72.081581 27972.019531 90.977257 17048.960938 98.060692 14821.929688 100.112679 7038.970215 103.441353 1409.079956 116.070923 68175.648438 118.086273 2394.469971 124.630089 1306.599976 131.278 1561.150024 131.421494 1573.709961 144.101959 235511.890625 172.096771 16269.419922 220.934784 5710.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016297826 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(18)15-8(12(19)20)5-10(17)14-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=VIHPKBNPONVOFR-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297826 SCANS=13296 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297828 PEPMASS=584.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(37)35-27(23-24-28(33)36)30(38)34-25-20-19-21-26(32)31(39)40/h9-10,26-27H,2-8,11-25,32H2,1H3,(H2,33,36)(H,34,38)(H,35,37)(H,39,40)/b10-9-/t26-,27-/m0/s1 INCHIAUX=IBRFPXHSEMABBI-KHRVDXMQSA-N PUBMED=AP_189.mzML:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297828 SCANS=13297 57.07074 2296.449951 85.101807 3256.429932 87.044594 7683.169922 89.060333 184187.078125 105.046303 1790.949951 107.07074 17070.75 130.086334 11904.5 131.070526 2813.669922 133.086029 204726.8125 151.097107 2865.689941 177.112122 68416.820312 221.138672 5911.100098 225.086136 2017.410034 226.355957 2104.129883 239.149048 6580.22998 247.749191 1975.550049 281.592651 2090.610107 283.176178 9438.25 327.201263 8346.570312 371.227356 45078.820312 387.0672 2046.73999 426.111481 2148.899902 440.312988 16296.709961 510.678833 2503.879883 518.677734 2546.449951 528.77417 2241.810059 584.425537 6331.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016297831 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-proline (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-22-6-4-10(16)14-8(7-11(17)18)12(19)15-5-2-3-9(15)13(20)21/h8-9H,2-7H2,1H3,(H,14,16)(H,17,18)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=VTIBQYVAFFDDJX-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297831 SCANS=13298 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016297832 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-glutamate (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-9(6-16)12(20)15-8(13(21)22)3-4-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/t8-,9-/m0/s1 INCHIAUX=YIVCFCJSSQXDDW-IUCAKERBSA-L PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297832 SCANS=13299 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297834 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-6(2)10(12(18)19)14-11(17)8(5-20)13-9(16)4-7(3)15/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=LLZDGCANDQGTGG-CFGJQEBVSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297834 SCANS=13300 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016297837 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-6(2)10(12(18)19)14-11(17)8(5-20)13-9(16)4-7(3)15/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=LLZDGCANDQGTGG-CFGJQEBVSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297837 SCANS=13301 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016297838 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)20-15(17(23)19-12(3)18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=DMCLXTNIFWWGSO-LBBQAWJBSA-N PUBMED=AP_189.mzML:scan:1933 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297838 SCANS=13302 51.16127 1466.119995 57.000221 1482.199951 58.191761 1455.51001 58.587132 1860.810059 68.148453 1537.150024 70.091766 1574.540039 77.039673 1842.660034 86.097076 124630.617188 91.054909 10449.129883 93.070541 19353.320312 101.036636 1838.849976 102.055351 10181.980469 103.054749 61062.269531 103.150742 1756.319946 103.739471 1677.02002 105.070297 27251.390625 118.065613 6022.660156 119.07325 72933.507812 119.085876 3688.290039 120.081062 845665.125 128.049622 5891.660156 129.070023 4126.77002 131.085602 48057.5 132.10199 22304.160156 132.670929 1828.160034 146.060074 120616.007812 148.112091 317141.5 158.117493 54830.089844 160.123779 2196.709961 164.07048 49683.449219 166.087769 2224.27002 191.081192 6504.709961 192.101868 1523038.375 220.096741 44019.101562 259.14325 6702.910156 287.131592 2042.560059 305.184845 2121.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016297840 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)20-15(17(23)19-12(3)18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=DMCLXTNIFWWGSO-LBBQAWJBSA-N PUBMED=AP_189.mzML:scan:1869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297840 SCANS=13303 53.371948 1356.030029 58.12748 1594.630005 69.070633 4354.290039 86.097076 102725.023438 91.055 6675.540039 93.070312 7675.859863 95.850441 2150.459961 100.834579 1693.089966 103.054718 24774.630859 105.070374 8106.299805 113.88575 1652.420044 119.073273 30136.609375 119.631813 2139.560059 120.081047 398341.3125 129.229111 1554.459961 131.085571 21623.160156 132.102097 15161.540039 146.048599 3697.26001 146.060089 53798.960938 146.071396 3726.709961 148.112091 139511.9375 158.117737 1604.01001 164.070465 23005.660156 180.121353 1701.630005 191.081131 2465.73999 192.101868 674580.5625 220.096649 20529.199219 224.63768 1675.48999 259.143646 4117.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016297843 PEPMASS=529.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-cysteine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C27H48N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)28-22(20-25(31)32)26(33)29-23(21-36)27(34)35/h9-10,22-23,36H,2-8,11-21H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/b10-9-/t22-,23-/m0/s1 INCHIAUX=QBRMWZNWJXUNOI-RXWKEIDKSA-N PUBMED=AP_189.mzML:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297843 SCANS=13304 51.286079 1266.060059 53.81794 1487.630005 60.04969 1644.880005 68.193207 1852.609985 73.437637 1597.209961 74.891853 1517.359985 76.02253 2043.290039 76.998848 1694.469971 93.070099 1943.089966 105.070457 3073.080078 107.085701 2932.379883 109.101303 1831.939941 119.086143 3164.52002 122.027237 10935.05957 131.085968 3048.77002 133.101288 2333.459961 147.116592 2767.610107 157.101181 4400.459961 159.116867 5804.470215 171.116516 4887.069824 173.132935 2474.189941 183.116638 3056.689941 185.132401 3749.050049 187.14827 2909.610107 199.148422 4881.879883 201.163132 2276.870117 204.069458 3767.52002 209.132233 13215.030273 211.148499 2820.709961 213.163452 6685.399902 215.180862 2564.709961 225.163483 3070.560059 227.14415 8572.669922 227.179459 6215.870117 237.1642 2699.120117 253.19426 2058.969971 263.180603 2146.409912 295.204315 2599.100098 295.240295 2043.599976 319.242584 9476.730469 336.242096 2002.930054 337.25238 30565.089844 370.828278 2159.320068 379.960297 2047.72998 458.272675 57689.089844 476.28363 15204.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016297845 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-isoleucine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(29(35)36)23-27(34)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-1/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=NTRYJBXHJVFDQK-ZXFPNEFBSA-M PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297845 SCANS=13305 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016297847 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-4-6(2)9(15)13-8(5-14)10(16)12-7(3)11(17)18/h4,7-8,14H,5H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/b6-4+/t7-,8-/m0/s1 INCHIAUX=XBECSKKFRLPAQU-ICLDZVTRSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297847 SCANS=13306 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016297849 PEPMASS=247.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(2)3-8(14)11-4-9(15)12-7(5-13)10(16)17/h6-7,13H,3-5H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t7-/m0/s1 INCHIAUX=FLBKAFGIUQYCLX-ZETCQYMHSA-N PUBMED=AP_189.mzML:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297849 SCANS=13307 50.788189 953.640015 51.604172 1075.589966 51.64193 917.900024 53.793251 975.75 54.684559 1203.099976 55.05508 3847.820068 61.878151 1193.400024 64.107643 1020.780029 72.081612 12158.889648 98.060577 12835.339844 98.604347 1226.810059 99.501457 1237.790039 100.112663 6870.589844 116.070953 52042.5 124.086563 1618.579956 131.049347 8421.469727 144.102036 190578.4375 172.096725 5892.040039 188.107178 16083.259766 198.733582 1444.02002 209.136475 1421.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016297851 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-9(7-16)12(20)15-8(13(21)22)6-11(18)19/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t8-,9-/m0/s1 INCHIAUX=XUJRDUVLDOMGNL-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297851 SCANS=13308 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297853 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_glycine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)14-11(8(3)15)12(19)13-6-10(17)18/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7?,8-,11+/m1/s1 INCHIAUX=SKYFYOGXMIAZDA-VOXUXLNDSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297853 SCANS=13309 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016297854 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297854 SCANS=13310 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016297856 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297856 SCANS=13311 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016297858 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297858 SCANS=13312 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016297861 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-8(4-6-23-2)12(19)15-9(13(20)21)7-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t8-,9+/m1/s1 INCHIAUX=SRHWBNZRZCGJPD-BDAKNGLRSA-N PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297861 SCANS=13313 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016297863 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)16-12(8(2)17)13(21)15-9(14(22)23)7-11(19)20/h8-9,12,17H,3-7H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=GXPACSSTTIIMHH-PTRXPTGYSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297863 SCANS=13314 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016297865 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-glutamate_L-valine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(14(21)22)16-10(17)5-4-9(13(19)20)15-11(18)6-7-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/p-1/t9-,12-/m0/s1 INCHIAUX=MNPMOCQMZYZLHK-CABZTGNLSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297865 SCANS=13315 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016297867 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)19-12(7-8-14(18)22)16(24)20-13(17(25)26)9-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H2,18,22)(H,19,23)(H,20,24)(H,25,26)/t12-,13-/m0/s1 INCHIAUX=AXAAZOVEDHMPMD-STQMWFEESA-N PUBMED=AP_189.mzML:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297867 SCANS=13316 52.078892 1303.800049 54.411991 1335.77002 70.065857 3083.620117 73.029228 1495.25 89.060623 1596.670044 116.07093 10400.580078 128.07074 4982.640137 130.065231 25160.890625 132.065872 1761.130005 132.080887 27867.699219 135.8414 1376.180054 138.795517 1422.109985 142.064667 2578.459961 144.081024 2546.860107 151.097336 3227.689941 157.075928 1734.319946 158.084045 6415.970215 159.091797 37497.429688 160.0755 3816.060059 167.060883 2125.840088 169.076218 2078.709961 170.060028 5871.950195 176.073669 10426.530273 185.070923 42042.761719 188.070831 2779.26001 203.08165 14226.540039 217.082321 4547.529785 229.082016 6893.259766 231.112793 109257.828125 259.107239 4108.209961 271.129303 1690.530029 272.122101 1547.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016297868 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-12(2)8-18(25)22-17(11-24)19(26)23-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,21,24H,3,8-9,11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t12?,16-,17+/m0/s1 INCHIAUX=VRIFBZPHBBRXKS-CRRZLINXSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297868 SCANS=13317 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016297871 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297871 SCANS=13318 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016297873 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297873 SCANS=13319 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297874 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297874 SCANS=13320 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016297876 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-8(2)7-11(22)20(15(17)18)6-4-5-10(16)13(23)19-12(9(3)21)14(24)25/h8-10,12,21H,4-7,16H2,1-3H3,(H3,17,18)(H,19,23)(H,24,25)/t9-,10+,12+/m1/s1 INCHIAUX=GWLFKLRDSIWXAT-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297876 SCANS=13321 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016297879 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartic acid_L-threonine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(5-10(18)19)12(20)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=BAGVQLCKVUQJCJ-FYBVGQRMSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297879 SCANS=13322 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297881 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-glutamate (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-2-3-4-10(17)14-9(7-16)12(20)15-8(13(21)22)5-6-11(18)19/h3-4,8-9,16H,2,5-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/b4-3+/t8-,9+/m0/s1 INCHIAUX=VAIVVHCLNRGVAG-DXMIZCBPSA-L PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297881 SCANS=13323 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016297883 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)20-11(8-21)13(23)19-10(14(24)25)6-4-7-18-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=XYLHLUFPZJSKGL-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297883 SCANS=13324 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016297884 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-proline (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-7(16)5-10(17)14-8(12(19)20)6-11(18)15-4-2-3-9(15)13(21)22/h7-9,16H,2-6H2,1H3,(H,14,17)(H,19,20)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=CQRHTCUKOAKWIT-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297884 SCANS=13325 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016297886 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-11(17-14(19)8-9-23-2)15(20)18-13(16(21)22)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LEATXUDUYOEJJV-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297886 SCANS=13326 51.887691 1487.780029 54.643181 1098.810059 69.636436 1260.099976 70.002609 1604.689941 85.81411 1332.0 86.06057 1851.099976 87.044678 2828.709961 103.054733 2522.370117 104.071129 9316.549805 113.584351 1387.530029 119.07341 2104.629883 120.072403 2505.290039 120.081017 43802.679688 131.085114 2915.199951 146.060623 6853.870117 148.112061 16222.990234 164.071167 2522.120117 192.101898 66356.609375 234.801102 1763.699951 272.579407 1324.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016297888 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10+/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-GNKRQNHBSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297888 SCANS=13327 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016297891 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)16-11(8(3)17)13(21)15-9(14(22)23)6-10(18)19/h7-9,11,17H,4-6H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=KMVCEEBVALZZEX-VDXOJMHISA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297891 SCANS=13328 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016297893 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297893 SCANS=13329 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016297894 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297894 SCANS=13330 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297896 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297896 SCANS=13331 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016297898 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297898 SCANS=13332 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016297900 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297900 SCANS=13333 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016297903 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297903 SCANS=13334 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016297905 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_189.mzML:scan:2005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297905 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297905 SCANS=13335 54.678429 1170.26001 67.031303 1331.25 89.039268 2091.649902 116.049744 2657.580078 118.065247 2845.879883 119.135483 1736.52002 121.504433 1306.530029 124.934052 1297.060059 128.953064 2830.560059 132.495895 1404.949951 132.814835 1362.150024 134.060303 3863.300049 142.17366 1373.579956 144.04451 44272.589844 162.054886 6192.419922 187.424515 1597.459961 188.034241 145578.3125 216.065475 52835.550781 340.432037 1520.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016297907 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-glutamate_L-alanine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-7(16)3-5-10(17)15-9(4-6-11(18)19)12(20)14-8(2)13(21)22/h8-9H,3-6H2,1-2H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=UBGGFXDMDILPMJ-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297907 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297907 SCANS=13336 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016297908 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=AKSYTQQVYSASAL-AWEZNQCLSA-N PUBMED=AP_189.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297908 SCANS=13337 51.4515 1199.599976 57.052151 1153.680054 58.46542 1142.339966 60.46825 1265.869995 72.081818 5258.209961 78.750526 1468.76001 87.829887 1323.73999 98.288567 1436.75 103.054832 3602.26001 105.070183 1471.23999 117.183868 1250.209961 119.073502 2266.070068 120.08107 65266.179688 131.085754 2896.419922 146.060104 9513.570312 148.112183 23658.630859 148.123398 2016.579956 159.507263 1347.829956 164.071442 3362.830078 192.101868 121983.5 220.097733 4504.850098 246.396149 1659.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016297910 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=AKSYTQQVYSASAL-AWEZNQCLSA-N PUBMED=AP_189.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297910 SCANS=13338 50.757931 1184.300049 53.72023 1175.77002 59.620468 1306.160034 71.448303 1325.630005 74.501373 1137.290039 77.025124 1129.150024 77.329308 1145.079956 91.422302 1316.98999 93.988319 1560.099976 100.075974 7105.740234 101.060013 5362.580078 103.054649 3830.330078 117.862808 1409.790039 118.086647 12890.709961 119.072746 2412.100098 120.081093 42543.441406 131.086136 2887.040039 133.082382 1337.689941 134.762238 1294.670044 134.990952 1405.569946 146.060226 4745.910156 148.112396 15174.419922 164.070709 2037.810059 192.101883 73145.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016297913 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(22-26(33)34)28(35)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/b12-11-/t24-,27-/m0/s1 INCHIAUX=RQFHPRPESJBXAR-BPLKABRVSA-N PUBMED=AP_189.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297913 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297913 SCANS=13339 54.590382 1789.699951 54.754089 1628.430054 59.980431 1622.48999 72.081619 12514.389648 81.284889 1616.47998 88.973572 1950.560059 91.222511 1806.890015 93.070862 2480.679932 98.557564 1799.680054 103.492172 1712.140015 105.070107 2842.449951 107.085693 2944.27002 118.086632 20482.119141 119.085274 2498.590088 131.0858 3729.800049 131.899323 1867.219971 133.101257 3526.26001 135.116425 2139.320068 141.720428 2138.26001 147.116776 3563.929932 157.101059 4844.080078 159.11702 6966.399902 171.117279 3363.100098 185.133286 2592.659912 199.148361 4826.390137 200.127762 4233.299805 201.165955 1781.290039 209.132553 9214.120117 213.164337 5369.709961 223.148209 2007.589966 227.143036 5351.72998 237.164398 2504.649902 241.194763 1885.579956 252.883026 2079.820068 267.78891 2086.389893 295.240967 2025.819946 305.432312 1954.119995 319.241913 13908.25 337.252319 30091.070312 454.331909 65376.71875 470.802612 2266.060059 472.343109 18663.310547 508.363647 2318.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016297915 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_189.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297915 SCANS=13340 57.108688 1007.799988 68.050621 1466.630005 70.065948 66814.898438 70.145866 1122.060059 74.902161 1559.160034 86.060387 2317.25 90.055527 3055.48999 96.045013 3509.909912 98.096962 14682.469727 113.071327 62198.839844 114.055367 34677.539062 115.086746 2105.75 127.67189 1265.23999 139.049988 12171.849609 141.065781 9859.540039 141.101883 4293.899902 142.086349 209645.90625 150.453995 1299.180054 159.075424 1938.130005 184.097595 1977.51001 185.055679 2256.97998 185.09201 12264.44043 187.107742 7494.470215 202.082504 2880.610107 213.087219 4931.850098 223.078781 1301.560059 231.076981 2377.899902 231.097794 22534.509766 246.738602 1504.119995 250.247986 1566.709961 257.693115 1617.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016297917 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-NHCYSSNCSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297917 SCANS=13341 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016297919 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-isoleucine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-NHCYSSNCSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297919 SCANS=13342 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016297920 PEPMASS=346.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-arginine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N5O5/c1-8(2)6-11(21)18-10(7-20)12(22)19-14(16)17-5-3-4-9(15)13(23)24/h8-10,20H,3-7,15H2,1-2H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10-/m0/s1 INCHIAUX=KKCZHYKKTCGZCI-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297920 SCANS=13343 70.065948 3692.22998 96.9888 1387.719971 101.261337 1347.959961 112.087387 2051.0 116.071152 7659.540039 118.955688 1538.47998 142.086044 1656.439941 144.101944 16655.279297 155.371796 1519.439941 158.092773 2770.830078 175.118958 8062.060059 185.153854 4863.589844 241.11882 2427.97998 246.474121 1415.01001 299.787445 1589.349976 335.718506 1664.26001 346.116333 5716.359863 346.208557 24201.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016297922 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-leucine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(23-28(34)35)29(36)32-26(30(37)38)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/p-1/b12-11-/t25-,26-/m0/s1 INCHIAUX=QXIPFTKKWSHYIH-MRMKNCAQSA-M PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297922 SCANS=13344 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016297924 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-11(6-10-7-16-9-17-10)14(22)19-12(8-20)15(23)24/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=YIAKSQRXCCBYDX-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297924 SCANS=13345 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016297926 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(11(3)20)17(23)24/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=WXADXNWBPVFSSD-XBFCOCLRSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297926 SCANS=13346 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016297928 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-4-7(2)10(17)13-8(6-14)11(18)12-5-9(15)16/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,17)(H,15,16)/t7?,8-/m0/s1 INCHIAUX=CPXQMDZRDVNNAZ-MQWKRIRWSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297928 SCANS=13347 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016297930 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-M PUBMED=AP_189.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297930 SCANS=13348 51.240028 1278.869995 53.942478 1244.680054 56.050369 15758.830078 67.054916 1629.680054 68.52832 1310.400024 76.02243 7563.109863 82.029381 3547.48999 84.045067 156248.625 84.081497 5532.700195 85.029114 6110.689941 86.0065 1490.910034 86.517883 1438.060059 92.547508 2887.27002 100.039833 5973.060059 102.055412 5040.319824 102.166023 1468.089966 104.787354 1573.449951 105.000763 2462.719971 112.076088 12139.75 122.027283 40112.578125 128.034363 8845.870117 128.070801 297143.25 130.049881 18726.990234 132.011353 4673.350098 133.032516 2953.959961 142.032166 29554.619141 148.042801 12708.209961 150.058701 2362.120117 155.045441 2508.070068 156.065536 117757.09375 170.026855 5458.790039 174.076187 220756.09375 181.07341 2885.550049 182.057526 2673.879883 184.060349 4298.910156 187.053619 4879.180176 188.037811 20213.859375 195.022827 6409.52002 202.071167 23637.150391 213.032928 46310.300781 215.048355 10692.129883 231.044083 3044.550049 233.059189 19745.720703 237.062424 2739.540039 241.027939 15592.719727 241.063797 16520.630859 259.039368 14428.0 259.074158 11558.780273 261.090332 2119.159912 282.121368 30165.199219 287.068634 9412.879883 305.079102 14029.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016297933 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-15(10-21)18(25)26/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=YTXGGRJIWNTOFD-CNSWMUILSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297933 SCANS=13349 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016297935 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-15(10-21)18(25)26/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=YTXGGRJIWNTOFD-CNSWMUILSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297935 SCANS=13350 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016297937 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-3-6(2)9(15)11-4-8(14)12-7(5-13)10(16)17/h3,7,13H,4-5H2,1-2H3,(H,11,15)(H,12,14)(H,16,17)/b6-3+/t7-/m0/s1 INCHIAUX=BKWPFFJVWCIARL-ZAXDUSRUSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297937 SCANS=13351 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016297939 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297939 SCANS=13352 56.003071 1210.680054 61.011608 9989.080078 61.037182 1477.02002 62.49947 1452.25 63.7239 1192.829956 75.762306 1243.160034 80.68689 1192.72998 91.054779 2813.330078 93.070686 3997.0 103.054466 8917.780273 105.070557 4142.470215 116.034103 3187.719971 119.073067 10816.589844 120.081078 124191.867188 128.070709 16929.130859 131.085968 8117.459961 146.060104 20877.0 148.112228 48119.449219 164.070541 8434.980469 176.073975 23020.429688 188.054306 1759.23999 192.101913 179756.375 207.064468 1786.060059 213.623367 1412.359985 217.589142 1412.01001 220.097733 2026.0 247.095184 1445.170044 261.086731 2023.910034 264.081207 1545.780029 307.128174 12345.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016297941 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297941 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297941 SCANS=13353 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016297942 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297942 SCANS=13354 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016297944 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297944 SCANS=13355 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016297946 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297946 SCANS=13356 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016297949 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=WAXISLGWPLOEIS-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297949 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297949 SCANS=13357 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016297951 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=WAXISLGWPLOEIS-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297951 SCANS=13358 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016297953 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)15-11(7(3)16)12(20)14-8(13(21)22)5-10(18)19/h6-8,11,16H,4-5H2,1-3H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=KXXUVFPVGUBJFQ-FYBVGQRMSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297953 SCANS=13359 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297955 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(13(20)21)6-11(19)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t7?,8-,9+,12+/m1/s1 INCHIAUX=VNXNPZTVGJHDGY-CDLSRNGISA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297955 SCANS=13360 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016297957 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297957 SCANS=13361 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016297959 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297959 SCANS=13362 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016297960 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297960 SCANS=13363 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297962 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_189.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297962 SCANS=13364 57.108688 1007.799988 68.050621 1466.630005 70.065948 66814.898438 70.145866 1122.060059 74.902161 1559.160034 86.060387 2317.25 90.055527 3055.48999 96.045013 3509.909912 98.096962 14682.469727 113.071327 62198.839844 114.055367 34677.539062 115.086746 2105.75 127.67189 1265.23999 139.049988 12171.849609 141.065781 9859.540039 141.101883 4293.899902 142.086349 209645.90625 150.453995 1299.180054 159.075424 1938.130005 184.097595 1977.51001 185.055679 2256.97998 185.09201 12264.44043 187.107742 7494.470215 202.082504 2880.610107 213.087219 4931.850098 223.078781 1301.560059 231.076981 2377.899902 231.097794 22534.509766 246.738602 1504.119995 250.247986 1566.709961 257.693115 1617.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016297965 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartic acid_L-threonine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(12(19)20)5-10(18)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=SCVJYWCVSAYNBS-FYBVGQRMSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297965 SCANS=13365 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016297967 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(20)17-12(15(21)16-9-13(18)19)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,21)(H,17,20)(H,18,19)/t12-/m0/s1 INCHIAUX=DJTHSTREGJEHKK-LBPRGKRZSA-N PUBMED=AP_189.mzML:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297967 SCANS=13366 55.480961 1181.619995 56.050529 1647.699951 56.312248 1227.660034 61.712841 1436.199951 84.081444 17874.880859 87.044487 2060.699951 91.180901 1529.550049 94.220573 1198.689941 98.031647 1394.910034 100.07605 2768.0 105.054893 2655.219971 110.060257 1924.060059 112.112457 3255.899902 115.054779 1867.599976 116.972954 1733.969971 118.065376 10676.169922 127.086517 6747.319824 128.070831 19577.050781 130.06517 23115.400391 132.080887 18237.939453 142.065338 4435.959961 144.080948 9808.099609 146.060089 45972.03125 146.071487 3144.860107 153.065765 3405.570068 156.091064 1120.199951 156.101868 63586.820312 159.091721 97258.75 160.07579 2923.909912 161.060059 3276.560059 168.080338 2978.709961 170.059708 15253.240234 184.07666 1627.380005 186.092346 6898.490234 187.086304 2706.0 188.070602 97437.703125 195.092453 2512.080078 196.076538 1815.319946 199.108429 4402.200195 202.842743 1593.140015 205.097198 21754.560547 213.102005 8553.230469 224.684464 2007.099976 227.118713 3421.820068 228.465622 1721.969971 245.128525 47135.800781 291.135559 2447.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016297969 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-2-3-4-5-9(15)13-8(7-14)11(18)12-6-10(16)17/h8,14H,2-7H2,1H3,(H,12,18)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=FAZOLIPEXYVXBD-QMMMGPOBSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297969 SCANS=13367 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016297971 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QVXAOZKLRSNPLA-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297971 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297971 SCANS=13368 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016297973 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(6-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=SPDWKSMUFKRETE-CDLSRNGISA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297973 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297973 SCANS=13369 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016297975 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=YUQSHZZRCJAQTK-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297975 SCANS=13370 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016297977 PEPMASS=529.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-cysteine_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C27H48N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)28-23(21-36)26(33)29-22(27(34)35)20-25(31)32/h9-10,22-23,36H,2-8,11-21H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/b10-9-/t22-,23-/m0/s1 INCHIAUX=KDJDNCJVFVAUJF-RXWKEIDKSA-N PUBMED=AP_189.mzML:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297977 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297977 SCANS=13371 51.286079 1266.060059 53.81794 1487.630005 60.04969 1644.880005 68.193207 1852.609985 73.437637 1597.209961 74.891853 1517.359985 76.02253 2043.290039 76.998848 1694.469971 93.070099 1943.089966 105.070457 3073.080078 107.085701 2932.379883 109.101303 1831.939941 119.086143 3164.52002 122.027237 10935.05957 131.085968 3048.77002 133.101288 2333.459961 147.116592 2767.610107 157.101181 4400.459961 159.116867 5804.470215 171.116516 4887.069824 173.132935 2474.189941 183.116638 3056.689941 185.132401 3749.050049 187.14827 2909.610107 199.148422 4881.879883 201.163132 2276.870117 204.069458 3767.52002 209.132233 13215.030273 211.148499 2820.709961 213.163452 6685.399902 215.180862 2564.709961 225.163483 3070.560059 227.14415 8572.669922 227.179459 6215.870117 237.1642 2699.120117 253.19426 2058.969971 263.180603 2146.409912 295.204315 2599.100098 295.240295 2043.599976 319.242584 9476.730469 336.242096 2002.930054 337.25238 30565.089844 370.828278 2159.320068 379.960297 2047.72998 458.272675 57689.089844 476.28363 15204.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016297978 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)21-16(14-15-9-6-4-7-10-15)19(24)22-13-8-11-17(22)20(25)26/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=AWAAJCHRQJIVRD-IRXDYDNUSA-N PUBMED=AP_189.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297978 SCANS=13372 86.641769 1633.199951 90.977318 16579.269531 91.054733 2282.419922 93.070351 4962.959961 103.054413 11432.009766 105.070351 4475.77002 119.073273 8372.769531 120.081062 134570.328125 121.065079 97426.0 128.789093 1506.099976 131.0858 5788.22998 138.091339 30129.25 146.06012 17005.349609 148.112152 39921.269531 164.071136 8059.799805 192.101929 167520.921875 193.696533 1506.150024 217.399582 1669.73999 220.934082 16746.359375 222.592911 1486.089966 225.691879 1852.0 270.678253 1965.459961 288.92215 3240.340088 311.006592 1887.540039 311.13916 3583.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016297981 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297981 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297981 SCANS=13373 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016297983 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297983 SCANS=13374 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016297985 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297985 SCANS=13375 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016297987 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297987 SCANS=13376 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016297989 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)18-11(5-10-6-16-8-17-10)14(22)19-12(7-20)15(23)24/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=SMFCYPBYFXXCAW-WEBCLNCGSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297989 SCANS=13377 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016297990 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297990 SCANS=13378 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016297993 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297993 SCANS=13379 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016297995 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297995 SCANS=13380 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016297996 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-2-3-4-9-18(25)22-17(12-24)19(26)23-16(20(27)28)10-13-11-21-15-8-6-5-7-14(13)15/h5-8,11,16-17,21,24H,2-4,9-10,12H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17+/m0/s1 INCHIAUX=WRJJUQJJPSGPNU-DLBZAZTESA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297996 SCANS=13381 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016297998 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(14-9(16)5-7(3)15)11(17)13-8(4)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=GIXWXSKASCQYCA-CFGJQEBVSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016297998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016297998 SCANS=13382 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016298000 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-threonine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O5/c1-5(2)9(15)12-6(3)10(16)13-8(7(4)14)11(17)18/h6-8,14H,1H2,2-4H3,(H,12,15)(H,13,16)(H,17,18)/t6-,7+,8-/m0/s1 INCHIAUX=PKVFGRYKQPXXKK-RNJXMRFFSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298000 SCANS=13383 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016298002 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298002 SCANS=13384 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298005 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298005 SCANS=13385 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298007 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298007 SCANS=13386 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298009 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298009 SCANS=13387 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298011 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-leucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-8(2)6-10(14(21)22)16-13(20)9(7-12(18)19)15-11(17)4-5-23-3/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=BWNCOCLHQJOODT-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298011 SCANS=13388 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298013 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-alanine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(12(18)14-9(4)13(19)20)15-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=DGUSSESBLHIVAM-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298013 SCANS=13389 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298015 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(12(18)14-9(4)13(19)20)15-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=DGUSSESBLHIVAM-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298015 SCANS=13390 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016298017 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(7-11(19)20)13(21)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=WFGPWAMLWBHEIX-PTRXPTGYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298017 SCANS=13391 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298019 PEPMASS=309.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O5/c1-22-8-7-13(18)17-12(15(21)16-10-14(19)20)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t12-/m0/s1 INCHIAUX=DTMPZNPNBOHJJQ-LBPRGKRZSA-N PUBMED=AP_189.mzML:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298019 SCANS=13392 54.2099 1029.189941 60.59581 1321.140015 71.036812 1227.050049 72.081673 2228.570068 77.26725 1320.430054 102.055496 1507.819946 115.50148 1431.380005 116.062698 2777.399902 116.07093 54797.421875 120.072441 2165.459961 120.081078 40183.351562 144.06575 7039.160156 148.339218 1656.829956 156.869461 1353.48999 158.117813 5543.330078 166.086227 9361.259766 192.10347 1684.410034 299.309204 1445.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016298021 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=BMFMUJQXIOVVAI-QBZZVYAZSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298021 SCANS=13393 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016298023 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298023 SCANS=13394 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298025 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298025 SCANS=13395 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298027 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298027 SCANS=13396 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298029 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298029 SCANS=13397 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298031 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=HHPIXIAKFWUFRJ-ZOCYIJKUSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298031 SCANS=13398 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016298034 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=HHPIXIAKFWUFRJ-ZOCYIJKUSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298034 SCANS=13399 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016298036 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=HHPIXIAKFWUFRJ-ZOCYIJKUSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298036 SCANS=13400 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298038 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298038 SCANS=13401 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298040 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298040 SCANS=13402 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298042 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298042 SCANS=13403 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298043 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298043 SCANS=13404 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298046 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298046 SCANS=13405 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298048 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298048 SCANS=13406 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298050 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298050 SCANS=13407 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298052 PEPMASS=309.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O5/c1-10(18)7-13(19)17-12(15(22)16-9-14(20)21)8-11-5-3-2-4-6-11/h2-6,10,12,18H,7-9H2,1H3,(H,16,22)(H,17,19)(H,20,21)/t10?,12-/m0/s1 INCHIAUX=ZOVCQJRQVMCHJH-KFJBMODSSA-N PUBMED=AP_189.mzML:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298052 SCANS=13408 54.2099 1029.189941 60.59581 1321.140015 71.036812 1227.050049 72.081673 2228.570068 77.26725 1320.430054 102.055496 1507.819946 115.50148 1431.380005 116.062698 2777.399902 116.07093 54797.421875 120.072441 2165.459961 120.081078 40183.351562 144.06575 7039.160156 148.339218 1656.829956 156.869461 1353.48999 158.117813 5543.330078 166.086227 9361.259766 192.10347 1684.410034 299.309204 1445.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016298054 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tryptophan_L-aspartic acid (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C19H23N3O7/c1-29-7-6-16(23)21-14(18(26)22-15(19(27)28)9-17(24)25)8-11-10-20-13-5-3-2-4-12(11)13/h2-5,10,14-15,20H,6-9H2,1H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=SIVSUEFBCLCIEQ-GJZGRUSLSA-N PUBMED=AP_189.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298054 SCANS=13409 59.456089 1423.319946 68.405884 1572.569946 77.473518 1555.839966 80.064789 1670.079956 84.045059 2196.469971 85.504837 1818.660034 102.055298 2318.909912 117.057457 1677.400024 121.785027 1676.339966 129.104095 1433.890015 130.065292 19913.740234 132.080887 33407.988281 142.065048 4620.740234 144.079987 3880.590088 148.060699 3232.25 157.076538 1992.680054 158.08371 10921.179688 159.09166 39435.898438 160.075714 5535.669922 167.060959 2311.080078 170.059631 10167.469727 185.070908 59774.671875 202.073212 2194.419922 203.081543 14199.969727 229.56842 1877.959961 231.112732 140238.125 259.108093 11775.080078 317.113312 2017.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298057 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298057 SCANS=13410 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016298059 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-glutamate_L-proline (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)31-25(22-23-28(34)35)29(36)32-24-19-20-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,34,35)(H,37,38)/p-1/t25-,26-/m0/s1 INCHIAUX=ITKBVWRHOPGIAB-UIOOFZCWSA-M PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298059 SCANS=13411 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016298061 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C26H46N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(29)28-22(26(33)34)19-20-24(30)27-21(2)25(31)32/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34)/p-1/b11-10-/t21-,22-/m0/s1 INCHIAUX=NNHCAQZVZAZBQY-VJLWCUKXSA-M PUBMED=AP_189.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298061 SCANS=13412 50.78812 1348.050049 51.45052 1362.060059 69.063103 1516.329956 75.461746 1932.089966 76.040199 5824.0 81.070969 2260.72998 82.95417 1548.25 84.047653 1697.310059 91.743103 1514.930054 93.070572 1924.130005 94.606194 1938.01001 101.280357 1791.72998 105.070229 2950.47998 107.086182 4188.910156 119.086014 4359.180176 121.101471 2936.100098 130.338928 1754.670044 131.085129 2146.560059 133.101593 3945.689941 140.689545 1667.26001 143.085403 2502.419922 145.102097 4840.319824 157.102127 5872.75 158.08168 7323.790039 159.117279 3385.679932 171.117325 2660.139893 182.083939 1605.550049 183.117035 3327.159912 185.133026 5295.549805 192.562454 1934.670044 199.148941 6807.0 209.132736 11945.209961 211.148682 4720.850098 213.1651 5122.740234 215.180679 3029.040039 217.201859 1939.410034 220.868362 1877.719971 223.148697 2244.300049 225.164658 3206.350098 227.143265 9136.099609 227.180786 6316.75 241.196136 2026.439941 243.50325 1795.459961 255.74675 2200.550049 309.257843 2307.26001 318.20752 1917.390015 319.241364 13060.799805 321.982452 1909.459961 337.252167 29651.039062 412.284454 73442.507812 430.294586 17270.050781 448.302612 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00016298063 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-valine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O5/c1-4-5-6-7-17(24)21-16(12-14-8-10-15(23)11-9-14)19(25)22-18(13(2)3)20(26)27/h8-11,13,16,18,23H,4-7,12H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/t16-,18-/m0/s1 INCHIAUX=HBCWVWIOCZTUKS-WMZOPIPTSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298063 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298063 SCANS=13413 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016298065 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=LPCWMQNCQHIMFT-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298065 SCANS=13414 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016298067 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=LPCWMQNCQHIMFT-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298067 SCANS=13415 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016298069 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=LPCWMQNCQHIMFT-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298069 SCANS=13416 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298071 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-6(13)3-4-8(14)11-5-9(15)12-7(2)10(16)17/h7H,3-5H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t7-/m0/s1 INCHIAUX=ASJQFPMPPKVRRS-ZETCQYMHSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298071 SCANS=13417 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016298073 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(13(20)21)7-11(19)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=ZSHPHUZUMUFYNH-PTRXPTGYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298073 SCANS=13418 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298075 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298075 SCANS=13419 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298077 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298077 SCANS=13420 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298079 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298079 SCANS=13421 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298081 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-9(2)12(20-11(21)6-8-25-3)13(22)19-10(14(23)24)5-4-7-18-15(16)17/h9-10,12H,4-8H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t10-,12-/m0/s1 INCHIAUX=LVWJWGAQVFDQFL-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298081 SCANS=13422 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298083 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-2-3-4-9-18(25)22-16(19(26)23-17(12-24)20(27)28)10-13-11-21-15-8-6-5-7-14(13)15/h5-8,11,16-17,21,24H,2-4,9-10,12H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=WVZWMWLCWUHJOI-IRXDYDNUSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298083 SCANS=13423 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016298085 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-glutamate (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)32-24-19-20-26(32)29(36)31-25(30(37)38)22-23-28(34)35/h25-26H,2-24H2,1H3,(H,31,36)(H,34,35)(H,37,38)/p-2/t25-,26-/m0/s1 INCHIAUX=YMLCQBXTWUQDFK-UIOOFZCWSA-L PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298085 SCANS=13424 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016298088 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-9(6-16)12(20)15-8(13(21)22)5-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9+/m0/s1 INCHIAUX=JEXWZTVKWCWZPI-SXNZSPLWSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298088 SCANS=13425 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298090 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-13(9-11-5-7-12(21)8-6-11)16(23)19-14(10-20)17(24)25/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=CDGUNHMVGFOJGP-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298090 SCANS=13426 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016298092 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-proline (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-9(2)7-12(18)15-10(8-17)13(19)16-6-4-5-11(16)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=GRYKXQBXRRUHAS-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298092 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298092 SCANS=13427 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298094 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-leucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=AHWGTURAFDABRZ-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298094 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298094 SCANS=13428 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298096 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-leucine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=AHWGTURAFDABRZ-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298096 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298096 SCANS=13429 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016298098 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(20-15(23)8-11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=PUHGVRCKDPKVJR-VYIWWYPRSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298098 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298098 SCANS=13430 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016298100 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(20-15(23)8-11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=PUHGVRCKDPKVJR-VYIWWYPRSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298100 SCANS=13431 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016298102 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=GJYPPTBFTOYUBT-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298102 SCANS=13432 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298104 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=GJYPPTBFTOYUBT-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298104 SCANS=13433 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016298106 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_189.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298106 SCANS=13434 57.108688 1007.799988 68.050621 1466.630005 70.065948 66814.898438 70.145866 1122.060059 74.902161 1559.160034 86.060387 2317.25 90.055527 3055.48999 96.045013 3509.909912 98.096962 14682.469727 113.071327 62198.839844 114.055367 34677.539062 115.086746 2105.75 127.67189 1265.23999 139.049988 12171.849609 141.065781 9859.540039 141.101883 4293.899902 142.086349 209645.90625 150.453995 1299.180054 159.075424 1938.130005 184.097595 1977.51001 185.055679 2256.97998 185.09201 12264.44043 187.107742 7494.470215 202.082504 2880.610107 213.087219 4931.850098 223.078781 1301.560059 231.076981 2377.899902 231.097794 22534.509766 246.738602 1504.119995 250.247986 1566.709961 257.693115 1617.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016298108 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-glutamate (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-2-3-4-10(17)14-9(7-16)12(20)15-8(13(21)22)5-6-11(18)19/h3-4,8-9,16H,2,5-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/b4-3+/t8-,9-/m0/s1 INCHIAUX=VAIVVHCLNRGVAG-FBFNWGNUSA-L PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298108 SCANS=13435 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298110 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-tryptophan (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O7/c1-29-7-6-16(23)21-14(9-17(24)25)18(26)22-15(19(27)28)8-11-10-20-13-5-3-2-4-12(11)13/h2-5,10,14-15,20H,6-9H2,1H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=KDIHVHRJIICNCV-GJZGRUSLSA-N PUBMED=AP_189.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298110 SCANS=13436 59.456089 1423.319946 68.405884 1572.569946 77.473518 1555.839966 80.064789 1670.079956 84.045059 2196.469971 85.504837 1818.660034 102.055298 2318.909912 117.057457 1677.400024 121.785027 1676.339966 129.104095 1433.890015 130.065292 19913.740234 132.080887 33407.988281 142.065048 4620.740234 144.079987 3880.590088 148.060699 3232.25 157.076538 1992.680054 158.08371 10921.179688 159.09166 39435.898438 160.075714 5535.669922 167.060959 2311.080078 170.059631 10167.469727 185.070908 59774.671875 202.073212 2194.419922 203.081543 14199.969727 229.56842 1877.959961 231.112732 140238.125 259.108093 11775.080078 317.113312 2017.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298112 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298112 SCANS=13437 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016298114 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-isoleucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(14(21)22)16-13(20)9(7-11(18)19)15-10(17)5-6-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-1/t8-,9-,12-/m0/s1 INCHIAUX=KQEQWRCDPFVIRX-AUTRQRHGSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298114 SCANS=13438 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298116 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(13(20)21)7-11(19)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=ZSHPHUZUMUFYNH-PTRXPTGYSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298116 SCANS=13439 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298118 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_189.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298118 SCANS=13440 53.574581 1011.630005 55.055069 5696.350098 72.081581 27972.019531 90.977257 17048.960938 98.060692 14821.929688 100.112679 7038.970215 103.441353 1409.079956 116.070923 68175.648438 118.086273 2394.469971 124.630089 1306.599976 131.278 1561.150024 131.421494 1573.709961 144.101959 235511.890625 172.096771 16269.419922 220.934784 5710.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016298120 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298120 SCANS=13441 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298122 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298122 SCANS=13442 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016298124 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298124 SCANS=13443 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016298126 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)18-13(16(22)17-11-15(20)21)10-12-7-5-4-6-8-12/h3-9,13H,2,10-11H2,1H3,(H,17,22)(H,18,19)(H,20,21)/b9-3+/t13-/m0/s1 INCHIAUX=DLOSCLQVEIRIEE-FOWFJEMPSA-N PUBMED=AP_189.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298126 SCANS=13444 50.757259 1069.869995 60.671001 1278.339966 66.195953 1185.050049 85.07618 1329.369995 90.977226 4190.160156 100.340118 1265.810059 118.065071 1978.72998 130.065262 12179.209961 132.080887 33003.820312 142.065186 3052.01001 143.073013 5286.899902 144.080994 4604.509766 157.076218 2560.719971 158.083603 8704.200195 158.704071 1608.550049 159.078766 1995.780029 159.09169 36408.859375 160.075867 4239.27002 167.060928 1855.5 170.05983 8652.490234 174.091095 5601.779785 185.070938 61326.519531 187.122391 1847.119995 188.072235 2244.790039 202.073608 1534.569946 203.081497 14853.219727 216.101883 12179.570312 225.763535 1387.290039 231.112686 121716.25 259.107178 8667.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016298129 PEPMASS=293.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=DZINWGLRPXDWIR-MQWKRIRWSA-N PUBMED=AP_189.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298129 SCANS=13445 53.234482 1035.569946 54.151588 1027.170044 58.995731 1233.900024 63.35194 1105.75 65.1371 1229.890015 74.006668 6418.990234 76.022263 2427.639893 80.742043 1165.390015 81.693573 1319.900024 81.747841 1295.469971 102.001228 8666.009766 102.037727 3895.52002 107.071297 1216.829956 130.065277 15846.980469 132.044418 8768.230469 146.027023 27046.039062 147.058517 3258.209961 148.043182 7600.069824 157.076218 6776.029785 158.060043 15792.339844 160.133636 3162.969971 173.070847 2780.570068 174.022278 3617.830078 175.086823 15643.990234 201.066299 7342.700195 203.081985 2737.969971 220.063919 43269.378906 247.108047 4900.680176 275.10141 2420.75 305.276337 1571.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298130 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=DZINWGLRPXDWIR-MQWKRIRWSA-N PUBMED=AP_189.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298130 SCANS=13446 55.055168 1158.0 58.995789 2597.320068 71.073708 1320.189941 72.078117 1850.170044 72.081627 21540.439453 74.00663 2097.830078 76.022331 13489.780273 88.595329 1234.380005 94.066368 1341.069946 102.001167 3741.27002 107.301109 1383.560059 113.042198 5273.100098 118.086952 8486.450195 118.3498 1169.01001 130.065109 6466.660156 132.044571 2456.47998 142.049973 1734.849976 144.10231 2426.100098 148.04274 52511.660156 158.059845 11620.30957 173.072098 1488.380005 175.086777 8389.910156 176.037888 4342.299805 177.688202 1443.829956 191.01088 1556.939941 201.06723 3885.030029 202.089493 7754.950195 230.084259 2397.649902 247.110245 4564.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016298132 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O6/c1-9(2)14(17(24)25)19-16(23)13(18-15(22)10(3)20)8-11-4-6-12(21)7-5-11/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JTBSEFRRTIBWAP-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298132 SCANS=13447 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016298133 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-6-12(2)18(25)22-16(19(26)23-17(11-24)20(27)28)9-13-10-21-15-8-5-4-7-14(13)15/h4-5,7-8,10,12,16-17,21,24H,3,6,9,11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t12?,16-,17-/m0/s1 INCHIAUX=MLPPALVRPXQBTE-XZNKJRRYSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298133 SCANS=13448 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016298135 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)28-22(20-24(30)31)26(34)27-21-25(32)33/h9-10,22H,2-8,11-21H2,1H3,(H,27,34)(H,28,29)(H,30,31)(H,32,33)/p-1/b10-9-/t22-/m0/s1 INCHIAUX=BIZLBHLBJMFAOZ-DYYZXQNHSA-M PUBMED=AP_189.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298135 SCANS=13449 50.78812 1348.050049 51.45052 1362.060059 69.063103 1516.329956 75.461746 1932.089966 76.040199 5824.0 81.070969 2260.72998 82.95417 1548.25 84.047653 1697.310059 91.743103 1514.930054 93.070572 1924.130005 94.606194 1938.01001 101.280357 1791.72998 105.070229 2950.47998 107.086182 4188.910156 119.086014 4359.180176 121.101471 2936.100098 130.338928 1754.670044 131.085129 2146.560059 133.101593 3945.689941 140.689545 1667.26001 143.085403 2502.419922 145.102097 4840.319824 157.102127 5872.75 158.08168 7323.790039 159.117279 3385.679932 171.117325 2660.139893 182.083939 1605.550049 183.117035 3327.159912 185.133026 5295.549805 192.562454 1934.670044 199.148941 6807.0 209.132736 11945.209961 211.148682 4720.850098 213.1651 5122.740234 215.180679 3029.040039 217.201859 1939.410034 220.868362 1877.719971 223.148697 2244.300049 225.164658 3206.350098 227.143265 9136.099609 227.180786 6316.75 241.196136 2026.439941 243.50325 1795.459961 255.74675 2200.550049 309.257843 2307.26001 318.20752 1917.390015 319.241364 13060.799805 321.982452 1909.459961 337.252167 29651.039062 412.284454 73442.507812 430.294586 17270.050781 448.302612 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00016298137 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-tryptophan (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O7/c1-29-7-6-16(23)21-14(9-17(24)25)18(26)22-15(19(27)28)8-11-10-20-13-5-3-2-4-12(11)13/h2-5,10,14-15,20H,6-9H2,1H3,(H,21,23)(H,22,26)(H,24,25)(H,27,28)/p-1/t14-,15-/m0/s1 INCHIAUX=KDIHVHRJIICNCV-GJZGRUSLSA-M PUBMED=AP_189.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298137 SCANS=13450 59.456089 1423.319946 68.405884 1572.569946 77.473518 1555.839966 80.064789 1670.079956 84.045059 2196.469971 85.504837 1818.660034 102.055298 2318.909912 117.057457 1677.400024 121.785027 1676.339966 129.104095 1433.890015 130.065292 19913.740234 132.080887 33407.988281 142.065048 4620.740234 144.079987 3880.590088 148.060699 3232.25 157.076538 1992.680054 158.08371 10921.179688 159.09166 39435.898438 160.075714 5535.669922 167.060959 2311.080078 170.059631 10167.469727 185.070908 59774.671875 202.073212 2194.419922 203.081543 14199.969727 229.56842 1877.959961 231.112732 140238.125 259.108093 11775.080078 317.113312 2017.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298139 PEPMASS=529.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-cysteine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C27H48N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)28-22(26(32)33)20-25(31)29-23(21-36)27(34)35/h9-10,22-23,36H,2-8,11-21H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/p-1/b10-9-/t22-,23-/m0/s1 INCHIAUX=YCILUXQRFRSSEY-RXWKEIDKSA-M PUBMED=AP_189.mzML:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298139 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298139 SCANS=13451 51.286079 1266.060059 53.81794 1487.630005 60.04969 1644.880005 68.193207 1852.609985 73.437637 1597.209961 74.891853 1517.359985 76.02253 2043.290039 76.998848 1694.469971 93.070099 1943.089966 105.070457 3073.080078 107.085701 2932.379883 109.101303 1831.939941 119.086143 3164.52002 122.027237 10935.05957 131.085968 3048.77002 133.101288 2333.459961 147.116592 2767.610107 157.101181 4400.459961 159.116867 5804.470215 171.116516 4887.069824 173.132935 2474.189941 183.116638 3056.689941 185.132401 3749.050049 187.14827 2909.610107 199.148422 4881.879883 201.163132 2276.870117 204.069458 3767.52002 209.132233 13215.030273 211.148499 2820.709961 213.163452 6685.399902 215.180862 2564.709961 225.163483 3070.560059 227.14415 8572.669922 227.179459 6215.870117 237.1642 2699.120117 253.19426 2058.969971 263.180603 2146.409912 295.204315 2599.100098 295.240295 2043.599976 319.242584 9476.730469 336.242096 2002.930054 337.25238 30565.089844 370.828278 2159.320068 379.960297 2047.72998 458.272675 57689.089844 476.28363 15204.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016298141 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298141 SCANS=13452 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298143 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298143 SCANS=13453 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298146 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298146 SCANS=13454 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298148 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298148 SCANS=13455 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298150 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298150 SCANS=13456 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298152 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298152 SCANS=13457 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298153 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-cysteine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S/c1-6(14)3-4-9(15)12-7(2)10(16)13-8(5-19)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=DEZISWMLHYHTJT-YUMQZZPRSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298153 SCANS=13458 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016298155 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)21-15(18(25)22-16(11(3)23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,24)(H,22,25)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=JNDYMPBHINSSJK-RLCCDNCMSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298155 SCANS=13459 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016298157 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)14-8(5-10(17)18)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=CLPOVLRREIAFTC-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298157 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298157 SCANS=13460 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298160 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(20-15(22)8-9-26-3)17(23)19-14(18(24)25)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=FEZGWTAKFYVUFU-HOCLYGCPSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298160 SCANS=13461 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016298162 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(20-15(22)8-9-26-3)17(23)19-14(18(24)25)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=FEZGWTAKFYVUFU-HOCLYGCPSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298162 SCANS=13462 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016298164 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-glutamate (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-2-3-4-10(17)14-9(7-16)12(20)15-8(13(21)22)5-6-11(18)19/h2,8-9,16H,1,3-7H2,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/t8-,9+/m0/s1 INCHIAUX=CIONVSQOFLAGJT-DTWKUNHWSA-L PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298164 SCANS=13463 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298166 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)20-16(11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=STQMWKGJKNFBFK-WPGHFRTFSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298166 SCANS=13464 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016298168 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)20-16(11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=STQMWKGJKNFBFK-WPGHFRTFSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298168 SCANS=13465 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016298170 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298170 SCANS=13466 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298171 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298171 SCANS=13467 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298173 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298173 SCANS=13468 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298176 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-2-3-4-5-9(15)13-8(7-14)11(18)12-6-10(16)17/h8,14H,2-7H2,1H3,(H,12,18)(H,13,15)(H,16,17)/t8-/m1/s1 INCHIAUX=FAZOLIPEXYVXBD-MRVPVSSYSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298176 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298176 SCANS=13469 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016298178 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)14-8(5-10(17)18)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=CLPOVLRREIAFTC-NPPUSCPJSA-M PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298178 SCANS=13470 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298179 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298179 SCANS=13471 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298181 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298181 SCANS=13472 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298183 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298183 SCANS=13473 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298185 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298185 SCANS=13474 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298187 PEPMASS=529.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-cysteine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C27H48N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)28-22(20-25(31)32)26(33)29-23(21-36)27(34)35/h9-10,22-23,36H,2-8,11-21H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/p-1/b10-9-/t22-,23-/m0/s1 INCHIAUX=QBRMWZNWJXUNOI-RXWKEIDKSA-M PUBMED=AP_189.mzML:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298187 SCANS=13475 51.286079 1266.060059 53.81794 1487.630005 60.04969 1644.880005 68.193207 1852.609985 73.437637 1597.209961 74.891853 1517.359985 76.02253 2043.290039 76.998848 1694.469971 93.070099 1943.089966 105.070457 3073.080078 107.085701 2932.379883 109.101303 1831.939941 119.086143 3164.52002 122.027237 10935.05957 131.085968 3048.77002 133.101288 2333.459961 147.116592 2767.610107 157.101181 4400.459961 159.116867 5804.470215 171.116516 4887.069824 173.132935 2474.189941 183.116638 3056.689941 185.132401 3749.050049 187.14827 2909.610107 199.148422 4881.879883 201.163132 2276.870117 204.069458 3767.52002 209.132233 13215.030273 211.148499 2820.709961 213.163452 6685.399902 215.180862 2564.709961 225.163483 3070.560059 227.14415 8572.669922 227.179459 6215.870117 237.1642 2699.120117 253.19426 2058.969971 263.180603 2146.409912 295.204315 2599.100098 295.240295 2043.599976 319.242584 9476.730469 336.242096 2002.930054 337.25238 30565.089844 370.828278 2159.320068 379.960297 2047.72998 458.272675 57689.089844 476.28363 15204.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016298189 PEPMASS=396.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C20H33N3O5/c1-2-3-4-5-6-7-8-9-12-18(25)23-13-10-11-16(23)19(26)22-15(20(27)28)14-17(21)24/h2,15-16H,1,3-14H2,(H2,21,24)(H,22,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=SFOFQAPZRJTMNC-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298189 SCANS=13476 52.84201 1454.01001 54.551769 1298.800049 56.407982 1274.719971 69.070717 1677.189941 76.264587 1564.310059 82.722961 1370.349976 86.097031 17061.130859 102.000847 2351.23999 116.062714 1588.030029 120.081093 34892.988281 146.027267 4432.149902 146.060364 5995.160156 148.042847 2775.189941 148.112488 14553.209961 154.562088 1630.130005 158.117783 5676.370117 192.101913 88034.789062 207.608841 1693.180054 220.063766 19050.050781 220.097076 6164.799805 233.892609 2004.920044 248.060394 2288.719971 266.90683 1620.920044 288.734558 1558.0 305.186646 1720.160034 316.037201 1673.5 351.189911 2400.350098 396.160828 2443.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016298191 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-8(2)6-9(15-11(17)4-5-23-3)13(20)16-10(14(21)22)7-12(18)19/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=BDAKKGKJZOAJNK-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298191 SCANS=13477 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298193 PEPMASS=584.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-glutamine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C31H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(36)34-25-20-19-21-26(32)30(38)35-29(37)24-23-27(33)31(39)40/h9-10,26-27H,2-8,11-25,32-33H2,1H3,(H,34,36)(H,39,40)(H,35,37,38)/b10-9-/t26-,27-/m0/s1 INCHIAUX=VXHSWUGAEFNPKB-KHRVDXMQSA-N PUBMED=AP_189.mzML:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298193 SCANS=13478 57.07074 2296.449951 85.101807 3256.429932 87.044594 7683.169922 89.060333 184187.078125 105.046303 1790.949951 107.07074 17070.75 130.086334 11904.5 131.070526 2813.669922 133.086029 204726.8125 151.097107 2865.689941 177.112122 68416.820312 221.138672 5911.100098 225.086136 2017.410034 226.355957 2104.129883 239.149048 6580.22998 247.749191 1975.550049 281.592651 2090.610107 283.176178 9438.25 327.201263 8346.570312 371.227356 45078.820312 387.0672 2046.73999 426.111481 2148.899902 440.312988 16296.709961 510.678833 2503.879883 518.677734 2546.449951 528.77417 2241.810059 584.425537 6331.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016298195 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-proline (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-22-6-4-10(16)14-8(7-11(17)18)12(19)15-5-2-3-9(15)13(20)21/h8-9H,2-7H2,1H3,(H,14,16)(H,17,18)(H,20,21)/p-1/t8-,9-/m0/s1 INCHIAUX=VTIBQYVAFFDDJX-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298195 SCANS=13479 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298197 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(15-12(18)6-9(3)4)13(19)16-11(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=NAAMCBOMGNYRDS-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298197 SCANS=13480 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298199 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-serine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(15-12(18)6-9(3)4)13(19)16-11(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=NAAMCBOMGNYRDS-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298199 SCANS=13481 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016298201 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-isoleucine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/p-1/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=DWPKBDNBNDPSPW-ZXFPNEFBSA-M PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298201 SCANS=13482 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016298203 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-3-11(2)15(20)17-10-14(19)18-13(16(21)22)9-12-7-5-4-6-8-12/h3-8,13H,9-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/b11-3+/t13-/m0/s1 INCHIAUX=NZJFSLAASYGMDG-TWXILYBASA-N PUBMED=AP_189.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298203 SCANS=13483 50.757259 1069.869995 60.671001 1278.339966 66.195953 1185.050049 85.07618 1329.369995 90.977226 4190.160156 100.340118 1265.810059 118.065071 1978.72998 130.065262 12179.209961 132.080887 33003.820312 142.065186 3052.01001 143.073013 5286.899902 144.080994 4604.509766 157.076218 2560.719971 158.083603 8704.200195 158.704071 1608.550049 159.078766 1995.780029 159.09169 36408.859375 160.075867 4239.27002 167.060928 1855.5 170.05983 8652.490234 174.091095 5601.779785 185.070938 61326.519531 187.122391 1847.119995 188.072235 2244.790039 202.073608 1534.569946 203.081497 14853.219727 216.101883 12179.570312 225.763535 1387.290039 231.112686 121716.25 259.107178 8667.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016298205 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_L-threonine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(16)4-5-9(19)14-10(7(2)17)12(20)15-11(8(3)18)13(21)22/h7-8,10-11,17-18H,4-5H2,1-3H3,(H,14,19)(H,15,20)(H,21,22)/t7-,8-,10+,11+/m1/s1 INCHIAUX=DHBBZDNWAZELDZ-HZQMYPQZSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298205 SCANS=13484 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298207 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)28-22(20-24(30)31)26(34)27-21-25(32)33/h9-10,22H,2-8,11-21H2,1H3,(H,27,34)(H,28,29)(H,30,31)(H,32,33)/b10-9-/t22-/m0/s1 INCHIAUX=BIZLBHLBJMFAOZ-DYYZXQNHSA-N PUBMED=AP_189.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298207 SCANS=13485 50.78812 1348.050049 51.45052 1362.060059 69.063103 1516.329956 75.461746 1932.089966 76.040199 5824.0 81.070969 2260.72998 82.95417 1548.25 84.047653 1697.310059 91.743103 1514.930054 93.070572 1924.130005 94.606194 1938.01001 101.280357 1791.72998 105.070229 2950.47998 107.086182 4188.910156 119.086014 4359.180176 121.101471 2936.100098 130.338928 1754.670044 131.085129 2146.560059 133.101593 3945.689941 140.689545 1667.26001 143.085403 2502.419922 145.102097 4840.319824 157.102127 5872.75 158.08168 7323.790039 159.117279 3385.679932 171.117325 2660.139893 182.083939 1605.550049 183.117035 3327.159912 185.133026 5295.549805 192.562454 1934.670044 199.148941 6807.0 209.132736 11945.209961 211.148682 4720.850098 213.1651 5122.740234 215.180679 3029.040039 217.201859 1939.410034 220.868362 1877.719971 223.148697 2244.300049 225.164658 3206.350098 227.143265 9136.099609 227.180786 6316.75 241.196136 2026.439941 243.50325 1795.459961 255.74675 2200.550049 309.257843 2307.26001 318.20752 1917.390015 319.241364 13060.799805 321.982452 1909.459961 337.252167 29651.039062 412.284454 73442.507812 430.294586 17270.050781 448.302612 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00016298209 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-threonine_L-valine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-5-6-7-10(18)15-12(9(4)17)13(19)16-11(8(2)3)14(20)21/h5,8-9,11-12,17H,1,6-7H2,2-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=SCTZISITUGDKHS-USWWRNFRSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298209 SCANS=13486 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298211 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)4-9(15-11(18)5-8(3)17)13(21)16-10(14(22)23)6-12(19)20/h7-10,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t8?,9-,10-/m0/s1 INCHIAUX=HNSUCSLKOCGXKM-AGROOBSYSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298211 SCANS=13487 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298213 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)13-8(2)11(17)14-9(7-15)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=UKFNUFJGJUVMGH-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298213 SCANS=13488 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016298215 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-7(2)4-9(15)13-8(6-14)11(18)12-5-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=VMYZFKIQDYFBJF-MQWKRIRWSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298215 SCANS=13489 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016298217 PEPMASS=584.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(36)35-29(37)24-23-26(33)30(38)34-27(31(39)40)21-19-20-25-32/h9-10,26-27H,2-8,11-25,32-33H2,1H3,(H,34,38)(H,39,40)(H,35,36,37)/b10-9-/t26-,27-/m0/s1 INCHIAUX=NSHYMJRJCWCPEP-KHRVDXMQSA-N PUBMED=AP_189.mzML:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298217 SCANS=13490 57.07074 2296.449951 85.101807 3256.429932 87.044594 7683.169922 89.060333 184187.078125 105.046303 1790.949951 107.07074 17070.75 130.086334 11904.5 131.070526 2813.669922 133.086029 204726.8125 151.097107 2865.689941 177.112122 68416.820312 221.138672 5911.100098 225.086136 2017.410034 226.355957 2104.129883 239.149048 6580.22998 247.749191 1975.550049 281.592651 2090.610107 283.176178 9438.25 327.201263 8346.570312 371.227356 45078.820312 387.0672 2046.73999 426.111481 2148.899902 440.312988 16296.709961 510.678833 2503.879883 518.677734 2546.449951 528.77417 2241.810059 584.425537 6331.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016298219 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)16-12(8(3)17)13(21)15-9(14(22)23)6-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=LCJXFIRQGVECIO-CDLSRNGISA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298219 SCANS=13491 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298221 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-proline (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-22-6-4-10(16)14-8(12(18)19)7-11(17)15-5-2-3-9(15)13(20)21/h8-9H,2-7H2,1H3,(H,14,16)(H,18,19)(H,20,21)/p-1/t8-,9-/m0/s1 INCHIAUX=WIAJKMOGHANJFV-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298221 SCANS=13492 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298223 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_glycine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(18)14-10(8(3)15)12(19)13-6-9(16)17/h7-8,10,15H,4-6H2,1-3H3,(H,13,19)(H,14,18)(H,16,17)/t7?,8-,10+/m1/s1 INCHIAUX=RMURKYZVTUZHNM-VWHDNNRLSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298223 SCANS=13493 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016298225 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=HHPIXIAKFWUFRJ-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298225 SCANS=13494 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016298227 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=HHPIXIAKFWUFRJ-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298227 SCANS=13495 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016298229 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=HHPIXIAKFWUFRJ-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298229 SCANS=13496 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298231 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-isoleucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(14(21)22)16-13(20)9(7-11(18)19)15-10(17)5-6-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t8-,9-,12-/m0/s1 INCHIAUX=KQEQWRCDPFVIRX-AUTRQRHGSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298231 SCANS=13497 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298233 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=JINVPVVZLAKZFM-JFGNBEQYSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298233 SCANS=13498 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298235 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-serine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=JINVPVVZLAKZFM-JFGNBEQYSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298235 SCANS=13499 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016298237 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(18(25)26)20-17(24)14(19-15(23)8-11(3)21)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=LRXYLCUZFRNLFW-VYIWWYPRSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298237 SCANS=13500 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016298239 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(18(25)26)20-17(24)14(19-15(23)8-11(3)21)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=LRXYLCUZFRNLFW-VYIWWYPRSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298239 SCANS=13501 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016298241 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)19-13(9-11-5-3-2-4-6-11)16(24)20-14(22)8-7-12(18)17(25)26/h2-6,12-13H,7-9,18H2,1H3,(H,19,23)(H,25,26)(H,20,22,24)/t12-,13-/m0/s1 INCHIAUX=KDOVITNLGILNJY-STQMWFEESA-N PUBMED=AP_189.mzML:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298241 SCANS=13502 52.078892 1303.800049 54.411991 1335.77002 70.065857 3083.620117 73.029228 1495.25 89.060623 1596.670044 116.07093 10400.580078 128.07074 4982.640137 130.065231 25160.890625 132.065872 1761.130005 132.080887 27867.699219 135.8414 1376.180054 138.795517 1422.109985 142.064667 2578.459961 144.081024 2546.860107 151.097336 3227.689941 157.075928 1734.319946 158.084045 6415.970215 159.091797 37497.429688 160.0755 3816.060059 167.060883 2125.840088 169.076218 2078.709961 170.060028 5871.950195 176.073669 10426.530273 185.070923 42042.761719 188.070831 2779.26001 203.08165 14226.540039 217.082321 4547.529785 229.082016 6893.259766 231.112793 109257.828125 259.107239 4108.209961 271.129303 1690.530029 272.122101 1547.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016298243 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)19-11(8-21)13(23)20-15(17)18-7-4-6-10(16)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9?,10-,11-/m0/s1 INCHIAUX=RZDVDUHEFNAFML-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298243 SCANS=13503 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298245 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298245 SCANS=13504 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298247 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298247 SCANS=13505 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298249 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298249 SCANS=13506 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298251 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298251 SCANS=13507 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298253 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-methionine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-10(7-16)12(18)15-9(13(19)20)4-5-21-3/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=BKRNWJOVKOCLFV-VHSXEESVSA-N PUBMED=AP_189.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298253 SCANS=13508 55.054989 2417.780029 56.05032 1496.280029 67.545357 1184.530029 72.081558 9479.860352 76.176949 1340.790039 86.848579 1307.810059 87.475021 1448.160034 98.060677 7590.839844 100.112602 2857.290039 104.053261 6654.009766 116.070976 42353.269531 133.031555 1555.02002 144.10199 139794.90625 150.058319 7735.910156 157.097031 1362.939941 172.096771 6572.52002 203.726669 1468.23999 277.042664 1683.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016298255 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-8(2)13(15(23)24)19-14(22)11(5-10-6-16-7-17-10)18-12(21)4-9(3)20/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,13-/m0/s1 INCHIAUX=IGFNPOQBCFSQAC-PAJVWHMTSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298255 SCANS=13509 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016298257 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(29)28-22(19-20-24(30)31)25(32)27-21(2)26(33)34/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)/p-1/b11-10-/t21-,22-/m0/s1 INCHIAUX=BBSOLOARYBGKHU-VJLWCUKXSA-M PUBMED=AP_189.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298257 SCANS=13510 50.78812 1348.050049 51.45052 1362.060059 69.063103 1516.329956 75.461746 1932.089966 76.040199 5824.0 81.070969 2260.72998 82.95417 1548.25 84.047653 1697.310059 91.743103 1514.930054 93.070572 1924.130005 94.606194 1938.01001 101.280357 1791.72998 105.070229 2950.47998 107.086182 4188.910156 119.086014 4359.180176 121.101471 2936.100098 130.338928 1754.670044 131.085129 2146.560059 133.101593 3945.689941 140.689545 1667.26001 143.085403 2502.419922 145.102097 4840.319824 157.102127 5872.75 158.08168 7323.790039 159.117279 3385.679932 171.117325 2660.139893 182.083939 1605.550049 183.117035 3327.159912 185.133026 5295.549805 192.562454 1934.670044 199.148941 6807.0 209.132736 11945.209961 211.148682 4720.850098 213.1651 5122.740234 215.180679 3029.040039 217.201859 1939.410034 220.868362 1877.719971 223.148697 2244.300049 225.164658 3206.350098 227.143265 9136.099609 227.180786 6316.75 241.196136 2026.439941 243.50325 1795.459961 255.74675 2200.550049 309.257843 2307.26001 318.20752 1917.390015 319.241364 13060.799805 321.982452 1909.459961 337.252167 29651.039062 412.284454 73442.507812 430.294586 17270.050781 448.302612 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00016298259 PEPMASS=341.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13+/m1/s1 INCHIAUX=VJQPZZBQMWGXBM-OLZOCXBDSA-N PUBMED=AP_189.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298259 SCANS=13511 50.50248 1226.47998 56.0504 2328.330078 61.011559 13881.919922 90.977211 2387.75 93.070236 1645.76001 101.09156 1384.300049 121.065117 38035.53125 128.070709 23338.560547 131.483963 1549.050049 132.568878 1606.670044 133.767776 1387.959961 138.091278 9204.580078 146.081116 2205.02002 173.092041 6320.370117 175.745071 1637.780029 176.058487 1771.689941 176.07399 34962.21875 204.956985 2160.280029 209.040054 1451.300049 247.107727 2196.73999 293.149628 9744.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016298260 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-proline (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-7(16)5-10(17)14-8(12(19)20)6-11(18)15-4-2-3-9(15)13(21)22/h7-9,16H,2-6H2,1H3,(H,14,17)(H,19,20)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=CQRHTCUKOAKWIT-NPPUSCPJSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298260 SCANS=13512 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298262 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=VHNPSFJPERVJMR-RGUNJIMZSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298262 SCANS=13513 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016298264 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-tryptophan (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C19H23N3O7/c1-10(23)6-16(24)22-15(19(28)29)8-17(25)21-14(18(26)27)7-11-9-20-13-5-3-2-4-12(11)13/h2-5,9-10,14-15,20,23H,6-8H2,1H3,(H,21,25)(H,22,24)(H,26,27)(H,28,29)/p-1/t10?,14-,15-/m0/s1 INCHIAUX=KAQDEMYBRVMUHK-YSYSQYOCSA-M PUBMED=AP_189.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298264 SCANS=13514 59.456089 1423.319946 68.405884 1572.569946 77.473518 1555.839966 80.064789 1670.079956 84.045059 2196.469971 85.504837 1818.660034 102.055298 2318.909912 117.057457 1677.400024 121.785027 1676.339966 129.104095 1433.890015 130.065292 19913.740234 132.080887 33407.988281 142.065048 4620.740234 144.079987 3880.590088 148.060699 3232.25 157.076538 1992.680054 158.08371 10921.179688 159.09166 39435.898438 160.075714 5535.669922 167.060959 2311.080078 170.059631 10167.469727 185.070908 59774.671875 202.073212 2194.419922 203.081543 14199.969727 229.56842 1877.959961 231.112732 140238.125 259.108093 11775.080078 317.113312 2017.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298267 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)17-10(4-9-5-15-7-16-9)13(21)18-11(6-19)14(22)23/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b8-3+/t10-,11-/m0/s1 INCHIAUX=FRWXTUXRWBVMBH-CWPUROJRSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298267 SCANS=13515 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016298269 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298269 SCANS=13516 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016298270 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298270 SCANS=13517 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016298272 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298272 SCANS=13518 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298275 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-histidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-11(6-19)13(21)18-10(14(22)23)4-9-5-15-7-16-9/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=JQIRONMZWJUKER-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298275 SCANS=13519 50.619961 1118.819946 72.08149 3176.669922 72.221581 1253.23999 83.06118 1788.680054 85.53125 1196.550049 92.546669 1618.469971 93.04528 1724.349976 95.060753 2534.530029 98.060562 2832.419922 100.112671 1848.410034 110.071693 79465.703125 116.071037 19617.160156 119.859741 1621.109985 121.552628 1381.040039 123.910187 1430.219971 126.526222 1445.52002 144.102005 25619.400391 156.076874 98444.859375 166.060776 2210.52002 206.048218 1731.719971 209.141174 1697.949951 226.216354 8498.620117 235.119675 2116.219971 243.565018 1573.670044 281.160309 4320.140137 327.16571 23319.740234 335.407898 1333.75 END IONS BEGIN IONS TITLE=CCMSLIB00016298277 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-16(12-13-7-9-14(23)10-8-13)18(25)22-15(19(26)27)6-3-4-11-20/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=HDLJMGOLDMMWBO-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298277 SCANS=13520 68.611183 1445.48999 72.081497 6290.97998 76.485733 1617.140015 84.820633 1403.369995 111.955307 1591.030029 115.05455 4768.850098 117.057587 4604.899902 118.086189 2530.639893 119.819199 1551.920044 130.06517 36767.5 132.080826 89787.796875 142.065247 8621.299805 144.08107 15621.540039 145.099609 2126.120117 157.076248 7572.839844 158.083771 22702.730469 158.096359 2053.560059 159.091675 120911.179688 160.075302 9878.480469 160.111893 6351.200195 167.060394 4428.959961 169.075729 3713.350098 170.05983 21357.779297 170.096817 4081.47998 179.522354 1665.780029 181.601242 1798.400024 185.070953 150382.9375 187.085831 2051.47998 187.123169 4352.060059 202.073914 5598.790039 203.081497 40943.371094 216.064789 2213.149902 231.112701 419515.4375 242.451767 1739.959961 259.107483 50860.800781 287.13913 2929.25 END IONS BEGIN IONS TITLE=CCMSLIB00016298279 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-16(12-13-7-9-14(23)10-8-13)18(25)22-15(19(26)27)6-3-4-11-20/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=HDLJMGOLDMMWBO-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298279 SCANS=13521 51.41481 1273.449951 52.35413 1250.51001 55.054939 1324.839966 56.026459 1306.140015 72.081459 5886.419922 85.313988 1331.359985 85.736343 1302.02002 98.0606 3871.199951 100.112473 2321.73999 107.691757 1587.26001 116.0709 18946.070312 116.246361 1396.790039 132.080688 3280.169922 144.10199 50765.691406 144.454483 1350.640015 146.060333 8107.169922 159.091766 22154.970703 188.070618 23677.169922 205.097473 6377.290039 281.153992 1473.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016298281 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)19-11(9-21)13(23)20-15(17)18-8-5-6-10(16)14(24)25/h10-11,21H,2-9,16H2,1H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t10-,11+/m0/s1 INCHIAUX=ULVICOBANHBOTL-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298281 SCANS=13522 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298283 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-7(2)10(11(16)17)13-9(15)6-12-8(14)4-5-18-3/h7,10H,4-6H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t10-/m0/s1 INCHIAUX=UZNDVQXXWLCLGR-JTQLQIEISA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298283 SCANS=13523 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016298285 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(16-10(18)5-8(3)17)13(21)15-9(14(22)23)6-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7-,8?,9-,12-/m0/s1 INCHIAUX=LOTFQCXYJFQALQ-QIBUCQJQSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298285 SCANS=13524 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298287 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)14-10(7(3)15)11(17)13-8(5-20)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=YGVWWBFFPZCBPH-WEDXCCLWSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298287 SCANS=13525 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016298289 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)14-10(7(3)15)11(17)13-8(5-20)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=YGVWWBFFPZCBPH-WEDXCCLWSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298289 SCANS=13526 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016298291 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-tryptophan (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C19H23N3O7/c1-29-7-6-16(23)21-15(19(27)28)9-17(24)22-14(18(25)26)8-11-10-20-13-5-3-2-4-12(11)13/h2-5,10,14-15,20H,6-9H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=ABASKCDKAPEGRZ-GJZGRUSLSA-N PUBMED=AP_189.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298291 SCANS=13527 59.456089 1423.319946 68.405884 1572.569946 77.473518 1555.839966 80.064789 1670.079956 84.045059 2196.469971 85.504837 1818.660034 102.055298 2318.909912 117.057457 1677.400024 121.785027 1676.339966 129.104095 1433.890015 130.065292 19913.740234 132.080887 33407.988281 142.065048 4620.740234 144.079987 3880.590088 148.060699 3232.25 157.076538 1992.680054 158.08371 10921.179688 159.09166 39435.898438 160.075714 5535.669922 167.060959 2311.080078 170.059631 10167.469727 185.070908 59774.671875 202.073212 2194.419922 203.081543 14199.969727 229.56842 1877.959961 231.112732 140238.125 259.108093 11775.080078 317.113312 2017.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298293 PEPMASS=362.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H27N3O4/c1-13(2)17(23)22-16(12-14-8-4-3-5-9-14)18(24)21-15(19(25)26)10-6-7-11-20/h3-5,8-9,15-16H,1,6-7,10-12,20H2,2H3,(H,21,24)(H,22,23)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=OTCBJABCTGZWAL-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298293 SCANS=13528 58.39806 1346.390015 59.54689 1257.51001 72.521111 1308.130005 110.071953 3252.129883 144.080872 16157.349609 156.077438 2718.0 156.10202 1701.280029 161.106964 2029.900024 202.106369 2630.97998 223.882599 1645.75 233.766068 1707.75 250.086533 1681.719971 259.608887 1605.290039 272.157471 1529.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016298295 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-proline_L-aspartic acid (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-7(16)5-10(17)15-4-2-3-9(15)12(20)14-8(13(21)22)6-11(18)19/h7-9,16H,2-6H2,1H3,(H,14,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=GJXZTQTXGPPBSV-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298295 SCANS=13529 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298297 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O5/c1-5(2)8(13-9(15)7(4)14)10(16)12-6(3)11(17)18/h5-6,8H,1-4H3,(H,12,16)(H,13,15)(H,17,18)/t6-,8-/m0/s1 INCHIAUX=VNMVEBIMPXXHMV-XPUUQOCRSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298297 SCANS=13530 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016298299 PEPMASS=584.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-glutamine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C31H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(37)34-26(21-19-20-25-32)30(38)35-27(31(39)40)23-24-28(33)36/h9-10,26-27H,2-8,11-25,32H2,1H3,(H2,33,36)(H,34,37)(H,35,38)(H,39,40)/b10-9-/t26-,27-/m0/s1 INCHIAUX=SJSHZQAFUSVKGZ-KHRVDXMQSA-N PUBMED=AP_189.mzML:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298299 SCANS=13531 57.07074 2296.449951 85.101807 3256.429932 87.044594 7683.169922 89.060333 184187.078125 105.046303 1790.949951 107.07074 17070.75 130.086334 11904.5 131.070526 2813.669922 133.086029 204726.8125 151.097107 2865.689941 177.112122 68416.820312 221.138672 5911.100098 225.086136 2017.410034 226.355957 2104.129883 239.149048 6580.22998 247.749191 1975.550049 281.592651 2090.610107 283.176178 9438.25 327.201263 8346.570312 371.227356 45078.820312 387.0672 2046.73999 426.111481 2148.899902 440.312988 16296.709961 510.678833 2503.879883 518.677734 2546.449951 528.77417 2241.810059 584.425537 6331.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016298301 PEPMASS=584.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-glutamine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C31H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(37)34-25-20-19-21-26(32)30(38)35-27(31(39)40)23-24-28(33)36/h9-10,26-27H,2-8,11-25,32H2,1H3,(H2,33,36)(H,34,37)(H,35,38)(H,39,40)/b10-9-/t26-,27-/m0/s1 INCHIAUX=WSGUAPUPTATBKA-KHRVDXMQSA-N PUBMED=AP_189.mzML:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298301 SCANS=13532 57.07074 2296.449951 85.101807 3256.429932 87.044594 7683.169922 89.060333 184187.078125 105.046303 1790.949951 107.07074 17070.75 130.086334 11904.5 131.070526 2813.669922 133.086029 204726.8125 151.097107 2865.689941 177.112122 68416.820312 221.138672 5911.100098 225.086136 2017.410034 226.355957 2104.129883 239.149048 6580.22998 247.749191 1975.550049 281.592651 2090.610107 283.176178 9438.25 327.201263 8346.570312 371.227356 45078.820312 387.0672 2046.73999 426.111481 2148.899902 440.312988 16296.709961 510.678833 2503.879883 518.677734 2546.449951 528.77417 2241.810059 584.425537 6331.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016298303 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-glutamate (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(16-10(17)6-7-23-3)13(20)15-9(14(21)22)4-5-11(18)19/h8-9,12H,4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p-2/t9-,12-/m0/s1 INCHIAUX=ZNVXLWBZPXQLRL-CABZTGNLSA-L PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298303 SCANS=13533 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298305 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(15-11(17)8(3)16)12(18)14-9(13(19)20)5-6-21-4/h7,9-10H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=VMWXDPZMLBASRG-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298305 SCANS=13534 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016298307 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-3-6(2)9(16)12-7(5-13)10(17)11-4-8(14)15/h3,7,13H,4-5H2,1-2H3,(H,11,17)(H,12,16)(H,14,15)/b6-3+/t7-/m0/s1 INCHIAUX=WPHFJTSREVLOIS-ZAXDUSRUSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298307 SCANS=13535 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016298309 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-valine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O5/c1-5-6-13(4)18(24)21-16(11-14-7-9-15(23)10-8-14)19(25)22-17(12(2)3)20(26)27/h7-10,12-13,16-17,23H,5-6,11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t13?,16-,17-/m0/s1 INCHIAUX=BZBHFJFJQHPGPJ-LMARGRMVSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298309 SCANS=13536 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016298311 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)19-12(7-20)14(22)18-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=QQCTWOQBVIVGGG-WEBCLNCGSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298311 SCANS=13537 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016298313 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-6(14)4-5-9(15)12-7(2)10(16)13-8(3)11(17)18/h7-8H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NZSQFWKWUIYVAP-YUMQZZPRSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298313 SCANS=13538 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016298315 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-6-12(2)18(25)23-17(11-24)19(26)22-16(20(27)28)9-13-10-21-15-8-5-4-7-14(13)15/h4-5,7-8,10,12,16-17,21,24H,3,6,9,11H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)/t12?,16-,17-/m0/s1 INCHIAUX=JLNIMQOQZXCTTC-XZNKJRRYSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298315 SCANS=13539 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016298317 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-tyrosine_L-alanine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C20H30N2O5/c1-3-4-5-6-7-8-18(24)22-17(19(25)21-14(2)20(26)27)13-15-9-11-16(23)12-10-15/h9-12,14,17,23H,3-8,13H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t14-,17-/m0/s1 INCHIAUX=AXMCVHMBFZNRRA-YOEHRIQHSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298317 SCANS=13540 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016298319 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298319 SCANS=13541 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298321 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298321 SCANS=13542 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298322 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298322 SCANS=13543 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298324 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298324 SCANS=13544 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298326 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-6-12(2)18(25)23-17(11-24)19(26)22-16(20(27)28)9-13-10-21-15-8-5-4-7-14(13)15/h4-5,7-8,10,12,16-17,21,24H,3,6,9,11H2,1-2H3,(H,22,26)(H,23,25)(H,27,28)/t12?,16-,17+/m0/s1 INCHIAUX=JLNIMQOQZXCTTC-CRRZLINXSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298326 SCANS=13545 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016298328 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=XVHVCKXUWMOGEA-ZJUUUORDSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298328 SCANS=13546 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016298330 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298330 SCANS=13547 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298333 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298333 SCANS=13548 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298335 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298335 SCANS=13549 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298337 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298337 SCANS=13550 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298339 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=KFIXYSMBSHOQDK-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298339 SCANS=13551 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016298341 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(12(19)20)5-11(18)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=NHBRORWOXYFZSN-NPPUSCPJSA-M PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298341 SCANS=13552 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298343 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartic acid_L-proline (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)31-25(24-28(34)35)29(36)32-23-20-21-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=HCQZFZCHWYSYJV-UIOOFZCWSA-N PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298343 SCANS=13553 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016298344 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14+/m0/s1 INCHIAUX=LHZOEEZGQCPVFP-UONOGXRCSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298344 SCANS=13554 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016298346 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298346 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298346 SCANS=13555 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298348 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298348 SCANS=13556 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298350 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298350 SCANS=13557 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298352 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(6-11(18)19)12(20)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t8-,9-/m0/s1 INCHIAUX=IXZUCDALXUBINC-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298352 SCANS=13558 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298355 PEPMASS=309.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H20N2O5/c1-22-8-7-13(18)16-10-14(19)17-12(15(20)21)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=REJSUOQBEHYDJG-LBPRGKRZSA-N PUBMED=AP_189.mzML:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298355 SCANS=13559 54.2099 1029.189941 60.59581 1321.140015 71.036812 1227.050049 72.081673 2228.570068 77.26725 1320.430054 102.055496 1507.819946 115.50148 1431.380005 116.062698 2777.399902 116.07093 54797.421875 120.072441 2165.459961 120.081078 40183.351562 144.06575 7039.160156 148.339218 1656.829956 156.869461 1353.48999 158.117813 5543.330078 166.086227 9361.259766 192.10347 1684.410034 299.309204 1445.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016298357 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-CNSWMUILSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298357 SCANS=13560 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016298359 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-CNSWMUILSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298359 SCANS=13561 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016298361 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h3-4,7,13H,2,5-6H2,1H3,(H,11,17)(H,12,14)(H,15,16)/b4-3+/t7-/m0/s1 INCHIAUX=WEZBGKGIQUGANA-SDLBARTOSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298361 SCANS=13562 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016298363 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)20-15(17)18-8-5-6-10(16)13(23)19-11(9-21)14(24)25/h10-11,21H,2-9,16H2,1H3,(H,19,23)(H,24,25)(H3,17,18,20,22)/t10-,11-/m0/s1 INCHIAUX=DRAFFHJSHPWHTE-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298363 SCANS=13563 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298365 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)18-13(8-11-4-6-12(21)7-5-11)16(23)19-14(9-20)17(24)25/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/b10-3+/t13-,14-/m0/s1 INCHIAUX=ZWGMYCYENBPGGA-POIIIUBBSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298365 SCANS=13564 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016298367 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamate_L-valine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H20N2O7/c1-6(2)10(13(21)22)15-12(20)8(4-5-9(17)18)14-11(19)7(3)16/h6,8,10H,4-5H2,1-3H3,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/p-1/t8-,10-/m0/s1 INCHIAUX=FOLVYEBOBKBPGQ-WPRPVWTQSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298367 SCANS=13565 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298369 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-4-6(2)9(15)12-7(3)10(16)13-8(5-14)11(17)18/h4,7-8,14H,5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/b6-4+/t7-,8-/m0/s1 INCHIAUX=UQEGVEDSWLQDLT-ICLDZVTRSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298369 SCANS=13566 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016298371 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)18-10-16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=IRNCEWMAULGNIQ-IAXJKZSUSA-N PUBMED=AP_189.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298371 SCANS=13567 51.4515 1199.599976 57.052151 1153.680054 58.46542 1142.339966 60.46825 1265.869995 72.081818 5258.209961 78.750526 1468.76001 87.829887 1323.73999 98.288567 1436.75 103.054832 3602.26001 105.070183 1471.23999 117.183868 1250.209961 119.073502 2266.070068 120.08107 65266.179688 131.085754 2896.419922 146.060104 9513.570312 148.112183 23658.630859 148.123398 2016.579956 159.507263 1347.829956 164.071442 3362.830078 192.101868 121983.5 220.097733 4504.850098 246.396149 1659.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298373 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)18-10-16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=IRNCEWMAULGNIQ-IAXJKZSUSA-N PUBMED=AP_189.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298373 SCANS=13568 50.757931 1184.300049 53.72023 1175.77002 59.620468 1306.160034 71.448303 1325.630005 74.501373 1137.290039 77.025124 1129.150024 77.329308 1145.079956 91.422302 1316.98999 93.988319 1560.099976 100.075974 7105.740234 101.060013 5362.580078 103.054649 3830.330078 117.862808 1409.790039 118.086647 12890.709961 119.072746 2412.100098 120.081093 42543.441406 131.086136 2887.040039 133.082382 1337.689941 134.762238 1294.670044 134.990952 1405.569946 146.060226 4745.910156 148.112396 15174.419922 164.070709 2037.810059 192.101883 73145.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016298375 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298375 SCANS=13569 56.003071 1210.680054 61.011608 9989.080078 61.037182 1477.02002 62.49947 1452.25 63.7239 1192.829956 75.762306 1243.160034 80.68689 1192.72998 91.054779 2813.330078 93.070686 3997.0 103.054466 8917.780273 105.070557 4142.470215 116.034103 3187.719971 119.073067 10816.589844 120.081078 124191.867188 128.070709 16929.130859 131.085968 8117.459961 146.060104 20877.0 148.112228 48119.449219 164.070541 8434.980469 176.073975 23020.429688 188.054306 1759.23999 192.101913 179756.375 207.064468 1786.060059 213.623367 1412.359985 217.589142 1412.01001 220.097733 2026.0 247.095184 1445.170044 261.086731 2023.910034 264.081207 1545.780029 307.128174 12345.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016298377 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-tryptophan (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298377 SCANS=13570 51.41481 1273.449951 52.35413 1250.51001 55.054939 1324.839966 56.026459 1306.140015 72.081459 5886.419922 85.313988 1331.359985 85.736343 1302.02002 98.0606 3871.199951 100.112473 2321.73999 107.691757 1587.26001 116.0709 18946.070312 116.246361 1396.790039 132.080688 3280.169922 144.10199 50765.691406 144.454483 1350.640015 146.060333 8107.169922 159.091766 22154.970703 188.070618 23677.169922 205.097473 6377.290039 281.153992 1473.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016298379 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-proline (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-8(2)12(15-11(18)7-9(3)17)13(19)16-6-4-5-10(16)14(20)21/h8-10,12,17H,4-7H2,1-3H3,(H,15,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=MTEFDNDJCJQRDD-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298379 SCANS=13571 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298381 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-proline (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-2-3-4-7-12(18)15-10(9-17)13(19)16-8-5-6-11(16)14(20)21/h10-11,17H,2-9H2,1H3,(H,15,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNFMDXIQFANMY-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298381 SCANS=13572 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298383 PEPMASS=353.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O6/c1-10(2)7-15(22)18-14(9-20)16(23)19-13(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,20-21H,7-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t13-,14+/m0/s1 INCHIAUX=PVCNTYCWKLZLHR-UONOGXRCSA-N PUBMED=AP_189.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298383 SCANS=13573 59.021851 1396.819946 61.817211 1269.839966 72.081543 9509.049805 76.398804 1602.47998 91.054893 16858.179688 92.553391 2948.219971 119.049477 17118.660156 121.065063 4791.060059 126.749496 1491.25 135.068115 10961.540039 136.075638 48590.910156 147.080948 4712.669922 147.506058 1672.099976 162.054947 21326.630859 164.107147 19497.810547 180.065536 4173.77002 189.955399 1680.5 208.096741 134891.046875 236.091721 4368.629883 244.172913 2666.719971 264.786407 1585.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016298385 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-8(3-4-23-2)12(20)15-9(13(21)22)6-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=YNMDEIIJGMOICJ-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298385 SCANS=13574 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016298387 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)16-10(7-17)13(21)15-9(14(22)23)5-6-11(18)19/h8-10,17H,3-7H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t8?,9-,10+/m0/s1 INCHIAUX=PBRFYVTXZHOGIR-CBMCFHRWSA-L PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298387 SCANS=13575 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298389 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)19-14(9-12-5-7-13(22)8-6-12)17(24)20-15(10-21)18(25)26/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=SKPCPHFZYXNRAK-CNSWMUILSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298389 SCANS=13576 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016298391 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)19-14(9-12-5-7-13(22)8-6-12)17(24)20-15(10-21)18(25)26/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=SKPCPHFZYXNRAK-CNSWMUILSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298391 SCANS=13577 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016298393 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N5O5/c1-8(2)7-11(22)19-15(17)18-6-4-5-10(16)13(23)20-12(9(3)21)14(24)25/h8-10,12,21H,4-7,16H2,1-3H3,(H,20,23)(H,24,25)(H3,17,18,19,22)/t9-,10+,12+/m1/s1 INCHIAUX=BCNVJRTVTHVPQM-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298393 SCANS=13578 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298395 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-glutamate_L-alanine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-7(16)3-5-11(18)15-9(13(21)22)4-6-10(17)14-8(2)12(19)20/h8-9H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=SHEGSNOQAJBPKC-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298395 SCANS=13579 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298397 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-7(2)10(11(17)12-6-9(15)16)13-8(14)4-5-18-3/h7,10H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=GTQGBGQHSJVWAK-JTQLQIEISA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298397 SCANS=13580 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016298399 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-8(3-4-23-2)12(20)15-9(13(21)22)6-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9+/m1/s1 INCHIAUX=YNMDEIIJGMOICJ-ASODMVGOSA-N PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298399 SCANS=13581 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016298401 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)21-12(2)18(25)22-16(19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=JBYSVXOEUCPRSR-LRDDRELGSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298401 SCANS=13582 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016298403 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-8(2)12(14(24)25)20-13(23)10(16)5-4-6-18-15(17)19-11(22)7-9(3)21/h8-10,12,21H,4-7,16H2,1-3H3,(H,20,23)(H,24,25)(H3,17,18,19,22)/t9?,10-,12-/m0/s1 INCHIAUX=WTYSZEKOBFPWFE-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298403 SCANS=13583 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298405 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)4-8(15)13-10(7(3)14)11(18)12-5-9(16)17/h6-7,10,14H,4-5H2,1-3H3,(H,12,18)(H,13,15)(H,16,17)/t7-,10+/m1/s1 INCHIAUX=HDWHSDNBMWGSBZ-XCBNKYQSSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298405 SCANS=13584 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016298407 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-7(5-21)10(17)13-6(11(18)19)4-9(15)16/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=YLPFXGKMUMCQJJ-BQBZGAKWSA-N PUBMED=AP_189.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298407 SCANS=13585 51.240028 1278.869995 53.942478 1244.680054 56.050369 15758.830078 67.054916 1629.680054 68.52832 1310.400024 76.02243 7563.109863 82.029381 3547.48999 84.045067 156248.625 84.081497 5532.700195 85.029114 6110.689941 86.0065 1490.910034 86.517883 1438.060059 92.547508 2887.27002 100.039833 5973.060059 102.055412 5040.319824 102.166023 1468.089966 104.787354 1573.449951 105.000763 2462.719971 112.076088 12139.75 122.027283 40112.578125 128.034363 8845.870117 128.070801 297143.25 130.049881 18726.990234 132.011353 4673.350098 133.032516 2953.959961 142.032166 29554.619141 148.042801 12708.209961 150.058701 2362.120117 155.045441 2508.070068 156.065536 117757.09375 170.026855 5458.790039 174.076187 220756.09375 181.07341 2885.550049 182.057526 2673.879883 184.060349 4298.910156 187.053619 4879.180176 188.037811 20213.859375 195.022827 6409.52002 202.071167 23637.150391 213.032928 46310.300781 215.048355 10692.129883 231.044083 3044.550049 233.059189 19745.720703 237.062424 2739.540039 241.027939 15592.719727 241.063797 16520.630859 259.039368 14428.0 259.074158 11558.780273 261.090332 2119.159912 282.121368 30165.199219 287.068634 9412.879883 305.079102 14029.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298409 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h3-4,7,13H,2,5-6H2,1H3,(H,11,17)(H,12,14)(H,15,16)/b4-3+/t7-/m1/s1 INCHIAUX=WEZBGKGIQUGANA-KGGZQZJCSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298409 SCANS=13586 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016298411 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)8(5)16)12(18)15-10(7(3)4)13(19)20/h6-7,9-10H,1-5H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FYWSCGLUZXLSIL-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298411 SCANS=13587 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298413 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)8(5)16)12(18)15-10(7(3)4)13(19)20/h6-7,9-10H,1-5H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FYWSCGLUZXLSIL-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298413 SCANS=13588 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016298415 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)17-12(15(23)16-8-14(21)22)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,23)(H,17,20)(H,21,22)/t9?,12-/m0/s1 INCHIAUX=XNXZTQLMKKJTDG-ACGXKRRESA-N PUBMED=AP_189.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298415 SCANS=13589 56.003071 1210.680054 61.011608 9989.080078 61.037182 1477.02002 62.49947 1452.25 63.7239 1192.829956 75.762306 1243.160034 80.68689 1192.72998 91.054779 2813.330078 93.070686 3997.0 103.054466 8917.780273 105.070557 4142.470215 116.034103 3187.719971 119.073067 10816.589844 120.081078 124191.867188 128.070709 16929.130859 131.085968 8117.459961 146.060104 20877.0 148.112228 48119.449219 164.070541 8434.980469 176.073975 23020.429688 188.054306 1759.23999 192.101913 179756.375 207.064468 1786.060059 213.623367 1412.359985 217.589142 1412.01001 220.097733 2026.0 247.095184 1445.170044 261.086731 2023.910034 264.081207 1545.780029 307.128174 12345.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016298418 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298418 SCANS=13590 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298419 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298419 SCANS=13591 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298422 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298422 SCANS=13592 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298424 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tyrosine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-10(20)3-8-15(22)19-14(16(23)18-11(2)17(24)25)9-12-4-6-13(21)7-5-12/h4-7,11,14,21H,3,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/t11-,14-/m0/s1 INCHIAUX=KLEZBILKDATXCX-FZMZJTMJSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298424 SCANS=13593 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016298425 PEPMASS=353.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(16(24)25)18-15(23)12(17-14(22)9(2)20)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=PFZCVQRMERPJAL-JCOFBHIZSA-N PUBMED=AP_189.mzML:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298425 SCANS=13594 55.054958 2198.540039 72.081459 5222.899902 74.962463 1568.390015 76.822823 1536.369995 91.054512 3456.070068 92.547073 2206.72998 93.070427 2563.97998 98.060364 4505.410156 100.112534 2405.169922 103.054611 9000.799805 105.070374 2380.649902 116.070969 22493.970703 119.073341 12673.419922 120.081093 148279.0 125.505638 1347.130005 131.08519 7982.5 134.044968 2244.709961 136.075806 11955.860352 144.101959 69604.90625 146.060364 22015.550781 148.112152 48230.558594 148.905258 1596.530029 164.070953 8852.929688 165.054855 3167.810059 182.080658 2472.429932 192.101913 205025.15625 218.034302 1371.170044 306.871246 1604.719971 318.863953 1693.300049 320.283142 1934.180054 335.082855 1829.790039 367.822754 1788.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016298427 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-isoleucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)[O-])C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(14(22)23)16-11(19)6-9(13(20)21)15-10(18)5-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t7-,8?,9-,12-/m0/s1 INCHIAUX=GHAJHGAYLHTHPP-QIBUCQJQSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298427 SCANS=13595 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298430 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-threonine_L-valine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)12(18)16-11(9(5)17)13(19)15-10(7(2)3)14(20)21/h6-7,9-11,17H,1-5H3,(H,15,19)(H,16,18)(H,20,21)/b8-6+/t9-,10+,11+/m1/s1 INCHIAUX=YIPLTMXJZPURDZ-MHVQYWQGSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298430 SCANS=13596 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298431 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=CYESDESMFKLRMN-GJZGRUSLSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298431 SCANS=13597 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016298433 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=CYESDESMFKLRMN-GJZGRUSLSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298433 SCANS=13598 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016298435 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-tryptophan (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O7/c1-10(23)6-16(24)21-14(8-17(25)26)18(27)22-15(19(28)29)7-11-9-20-13-5-3-2-4-12(11)13/h2-5,9-10,14-15,20,23H,6-8H2,1H3,(H,21,24)(H,22,27)(H,25,26)(H,28,29)/p-1/t10?,14-,15-/m0/s1 INCHIAUX=FHNZTDXJZAAIJV-YSYSQYOCSA-M PUBMED=AP_189.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298435 SCANS=13599 59.456089 1423.319946 68.405884 1572.569946 77.473518 1555.839966 80.064789 1670.079956 84.045059 2196.469971 85.504837 1818.660034 102.055298 2318.909912 117.057457 1677.400024 121.785027 1676.339966 129.104095 1433.890015 130.065292 19913.740234 132.080887 33407.988281 142.065048 4620.740234 144.079987 3880.590088 148.060699 3232.25 157.076538 1992.680054 158.08371 10921.179688 159.09166 39435.898438 160.075714 5535.669922 167.060959 2311.080078 170.059631 10167.469727 185.070908 59774.671875 202.073212 2194.419922 203.081543 14199.969727 229.56842 1877.959961 231.112732 140238.125 259.108093 11775.080078 317.113312 2017.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298437 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-isoleucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)CCOC)C(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(14(21)22)16-11(18)7-9(13(19)20)15-10(17)5-6-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t8-,9-,12-/m0/s1 INCHIAUX=CJOOFEQTSWWFTK-AUTRQRHGSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298437 SCANS=13600 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298439 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-glutamate_L-proline (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(33)31-25(29(35)36)22-23-28(34)32-24-19-20-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,35,36)(H,37,38)/p-1/t25-,26-/m0/s1 INCHIAUX=BQVGBGNINSJODU-UIOOFZCWSA-M PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298439 SCANS=13601 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016298441 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)15-10(8(3)16)12(18)14-9(13(19)20)5-6-21-4/h8-10,16H,1,5-6H2,2-4H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=JHLZNHNOTIGBTP-UTLUCORTSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298441 SCANS=13602 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016298443 PEPMASS=346.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-arginine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H27N5O5/c1-8(2)6-11(21)18-10(7-20)12(22)19-9(13(23)24)4-3-5-17-14(15)16/h8-10,20H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=DNZPPJAYCOCISS-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298443 SCANS=13603 70.065948 3692.22998 96.9888 1387.719971 101.261337 1347.959961 112.087387 2051.0 116.071152 7659.540039 118.955688 1538.47998 142.086044 1656.439941 144.101944 16655.279297 155.371796 1519.439941 158.092773 2770.830078 175.118958 8062.060059 185.153854 4863.589844 241.11882 2427.97998 246.474121 1415.01001 299.787445 1589.349976 335.718506 1664.26001 346.116333 5716.359863 346.208557 24201.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016298445 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)19-11(8-21)13(23)20-15(17)18-6-4-5-10(16)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9?,10-,11+/m0/s1 INCHIAUX=JDSFXXATVIDJIS-QXXIUIOUSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298445 SCANS=13604 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298447 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)20(15(17)18)8-5-6-10(16)13(23)19-11(9-21)14(24)25/h10-11,21H,2-9,16H2,1H3,(H3,17,18)(H,19,23)(H,24,25)/t10-,11-/m0/s1 INCHIAUX=OTZDEMNDIPWWSG-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298447 SCANS=13605 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298449 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-threonine_L-valine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-5-6-7-10(18)15-12(9(4)17)13(19)16-11(8(2)3)14(20)21/h6-9,11-12,17H,5H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,11+,12+/m1/s1 INCHIAUX=QFHDVIOKCVQVEY-IQTCASNSSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298449 SCANS=13606 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298451 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-threonine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)9(15)11-4-7(14)12-8(6(3)13)10(16)17/h6,8,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,8+/m1/s1 INCHIAUX=NSBGQKGOOUBQOD-SVRRBLITSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298451 SCANS=13607 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016298453 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(6-11(18)19)12(20)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=IXZUCDALXUBINC-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298453 SCANS=13608 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298455 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-10(8-17)13(21)16-9(14(22)23)6-7-12(19)20/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t9-,10-/m0/s1 INCHIAUX=RLFXUMXYKOGVMA-UWVGGRQHSA-L PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298455 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298455 SCANS=13609 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298458 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16+/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QRYIVNKSSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298458 SCANS=13610 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016298460 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h3,7-8,14H,1,4-6H2,2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=HDCBALJWOPUAGD-YUMQZZPRSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298460 SCANS=13611 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016298462 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=YPHJTNHEXWANIB-QXXIUIOUSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298462 SCANS=13612 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016298464 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=YPHJTNHEXWANIB-QXXIUIOUSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298464 SCANS=13613 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016298466 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=YPHJTNHEXWANIB-QXXIUIOUSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298466 SCANS=13614 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298468 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-serine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-9(4-5-21-3)12(18)15-10(7-16)13(19)20/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=XPPAMFBBFAZUNF-ZJUUUORDSA-N PUBMED=AP_189.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298468 SCANS=13615 55.054989 2417.780029 56.05032 1496.280029 67.545357 1184.530029 72.081558 9479.860352 76.176949 1340.790039 86.848579 1307.810059 87.475021 1448.160034 98.060677 7590.839844 100.112602 2857.290039 104.053261 6654.009766 116.070976 42353.269531 133.031555 1555.02002 144.10199 139794.90625 150.058319 7735.910156 157.097031 1362.939941 172.096771 6572.52002 203.726669 1468.23999 277.042664 1683.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016298470 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(23)19-14(17(24)18-10-15(21)22)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11?,14-/m0/s1 INCHIAUX=JFMFZAXYRGUDSK-IAXJKZSUSA-N PUBMED=AP_189.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298470 SCANS=13616 51.4515 1199.599976 57.052151 1153.680054 58.46542 1142.339966 60.46825 1265.869995 72.081818 5258.209961 78.750526 1468.76001 87.829887 1323.73999 98.288567 1436.75 103.054832 3602.26001 105.070183 1471.23999 117.183868 1250.209961 119.073502 2266.070068 120.08107 65266.179688 131.085754 2896.419922 146.060104 9513.570312 148.112183 23658.630859 148.123398 2016.579956 159.507263 1347.829956 164.071442 3362.830078 192.101868 121983.5 220.097733 4504.850098 246.396149 1659.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298472 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(23)19-14(17(24)18-10-15(21)22)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11?,14-/m0/s1 INCHIAUX=JFMFZAXYRGUDSK-IAXJKZSUSA-N PUBMED=AP_189.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298472 SCANS=13617 50.757931 1184.300049 53.72023 1175.77002 59.620468 1306.160034 71.448303 1325.630005 74.501373 1137.290039 77.025124 1129.150024 77.329308 1145.079956 91.422302 1316.98999 93.988319 1560.099976 100.075974 7105.740234 101.060013 5362.580078 103.054649 3830.330078 117.862808 1409.790039 118.086647 12890.709961 119.072746 2412.100098 120.081093 42543.441406 131.086136 2887.040039 133.082382 1337.689941 134.762238 1294.670044 134.990952 1405.569946 146.060226 4745.910156 148.112396 15174.419922 164.070709 2037.810059 192.101883 73145.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016298473 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-10(7-17)13(21)16-9(14(22)23)4-5-12(19)20/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t8?,9-,10-/m0/s1 INCHIAUX=WARIMJJQYUFEQH-AGROOBSYSA-L PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298473 SCANS=13618 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298475 PEPMASS=293.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m0/s1 INCHIAUX=PDTRCVRZWFCAPN-QMMMGPOBSA-N PUBMED=AP_189.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298475 SCANS=13619 53.234482 1035.569946 54.151588 1027.170044 58.995731 1233.900024 63.35194 1105.75 65.1371 1229.890015 74.006668 6418.990234 76.022263 2427.639893 80.742043 1165.390015 81.693573 1319.900024 81.747841 1295.469971 102.001228 8666.009766 102.037727 3895.52002 107.071297 1216.829956 130.065277 15846.980469 132.044418 8768.230469 146.027023 27046.039062 147.058517 3258.209961 148.043182 7600.069824 157.076218 6776.029785 158.060043 15792.339844 160.133636 3162.969971 173.070847 2780.570068 174.022278 3617.830078 175.086823 15643.990234 201.066299 7342.700195 203.081985 2737.969971 220.063919 43269.378906 247.108047 4900.680176 275.10141 2420.75 305.276337 1571.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298477 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m0/s1 INCHIAUX=PDTRCVRZWFCAPN-QMMMGPOBSA-N PUBMED=AP_189.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298477 SCANS=13620 55.055168 1158.0 58.995789 2597.320068 71.073708 1320.189941 72.078117 1850.170044 72.081627 21540.439453 74.00663 2097.830078 76.022331 13489.780273 88.595329 1234.380005 94.066368 1341.069946 102.001167 3741.27002 107.301109 1383.560059 113.042198 5273.100098 118.086952 8486.450195 118.3498 1169.01001 130.065109 6466.660156 132.044571 2456.47998 142.049973 1734.849976 144.10231 2426.100098 148.04274 52511.660156 158.059845 11620.30957 173.072098 1488.380005 175.086777 8389.910156 176.037888 4342.299805 177.688202 1443.829956 191.01088 1556.939941 201.06723 3885.030029 202.089493 7754.950195 230.084259 2397.649902 247.110245 4564.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016298479 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(17(23)24)19-16(22)13(18-15(21)11(3)20)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=WBBHZPOGGYMEMG-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298479 SCANS=13621 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016298482 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298482 SCANS=13622 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298484 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298484 SCANS=13623 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298486 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298486 SCANS=13624 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298488 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-5-9(2)13(19)16-7-4-6-11(16)12(18)15-10(8-17)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=WJTYMVCEMOCBSA-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298488 SCANS=13625 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298490 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)22-16(12-13-7-9-14(23)10-8-13)18(25)21-11-4-3-6-15(20)19(26)27/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=SPUPLKRBQGKFEG-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298490 SCANS=13626 68.611183 1445.48999 72.081497 6290.97998 76.485733 1617.140015 84.820633 1403.369995 111.955307 1591.030029 115.05455 4768.850098 117.057587 4604.899902 118.086189 2530.639893 119.819199 1551.920044 130.06517 36767.5 132.080826 89787.796875 142.065247 8621.299805 144.08107 15621.540039 145.099609 2126.120117 157.076248 7572.839844 158.083771 22702.730469 158.096359 2053.560059 159.091675 120911.179688 160.075302 9878.480469 160.111893 6351.200195 167.060394 4428.959961 169.075729 3713.350098 170.05983 21357.779297 170.096817 4081.47998 179.522354 1665.780029 181.601242 1798.400024 185.070953 150382.9375 187.085831 2051.47998 187.123169 4352.060059 202.073914 5598.790039 203.081497 40943.371094 216.064789 2213.149902 231.112701 419515.4375 242.451767 1739.959961 259.107483 50860.800781 287.13913 2929.25 END IONS BEGIN IONS TITLE=CCMSLIB00016298492 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)22-16(12-13-7-9-14(23)10-8-13)18(25)21-11-4-3-6-15(20)19(26)27/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=SPUPLKRBQGKFEG-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298492 SCANS=13627 51.41481 1273.449951 52.35413 1250.51001 55.054939 1324.839966 56.026459 1306.140015 72.081459 5886.419922 85.313988 1331.359985 85.736343 1302.02002 98.0606 3871.199951 100.112473 2321.73999 107.691757 1587.26001 116.0709 18946.070312 116.246361 1396.790039 132.080688 3280.169922 144.10199 50765.691406 144.454483 1350.640015 146.060333 8107.169922 159.091766 22154.970703 188.070618 23677.169922 205.097473 6377.290039 281.153992 1473.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016298494 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-9(6-20)11(17)14-8(5-15)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QBKGEOZLGNVLRL-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298494 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298494 SCANS=13628 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016298496 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-9(6-20)11(17)14-8(5-15)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QBKGEOZLGNVLRL-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298496 SCANS=13629 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016298498 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-histidine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H20N4O5/c1-7(2)12(20)17-10(4-9-5-15-6-16-9)13(21)18-11(8(3)19)14(22)23/h5-6,8,10-11,19H,1,4H2,2-3H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t8-,10+,11+/m1/s1 INCHIAUX=SZNGSQNGNGAHRD-MIMYLULJSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298498 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298498 SCANS=13630 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016298500 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-9(2)12(14(23)24)19-13(22)10(16)5-4-7-20(15(17)18)11(21)6-8-25-3/h9-10,12H,4-8,16H2,1-3H3,(H3,17,18)(H,19,22)(H,23,24)/t10-,12-/m0/s1 INCHIAUX=IIKUDDUACSDKPX-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298500 SCANS=13631 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298502 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=POWNVYIBJOGJPV-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298502 SCANS=13632 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016298504 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=POWNVYIBJOGJPV-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298504 SCANS=13633 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016298506 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=POWNVYIBJOGJPV-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298506 SCANS=13634 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298508 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=PQRCENBUEQHKLU-WOKDRWNGSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298508 SCANS=13635 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016298510 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5S/c1-3-6(2)9(15)13-8(5-19)10(16)12-7(4-14)11(17)18/h3,7-8,14,19H,4-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/b6-3+/t7-,8-/m0/s1 INCHIAUX=JRBINLVEQSTGBP-GODNPXJHSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298510 SCANS=13636 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016298512 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298512 SCANS=13637 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298514 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298514 SCANS=13638 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016298516 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298516 SCANS=13639 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016298518 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-proline (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-9(2)7-12(18)15-10(8-17)13(19)16-6-4-5-11(16)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,18)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=GRYKXQBXRRUHAS-ZOCYIJKUSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298518 SCANS=13640 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298520 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-WOKDRWNGSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298520 SCANS=13641 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016298522 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(19)15-9(13(20)21)6-10(18)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t7?,8-,9+,11+/m1/s1 INCHIAUX=QOUVXJOWKDOIDB-VDXOJMHISA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298522 SCANS=13642 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298524 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)13-7-10(17)14-11(8(2)15)12(18)19/h8,11,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,11+/m1/s1 INCHIAUX=JTAGSTKPTUZZIG-KCJUWKMLSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298524 SCANS=13643 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016298526 PEPMASS=346.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H27N5O5/c1-8(2)6-11(21)18-9(4-3-5-17-14(15)16)12(22)19-10(7-20)13(23)24/h8-10,20H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=SSZPGLRPMAMKCB-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298526 SCANS=13644 70.065948 3692.22998 96.9888 1387.719971 101.261337 1347.959961 112.087387 2051.0 116.071152 7659.540039 118.955688 1538.47998 142.086044 1656.439941 144.101944 16655.279297 155.371796 1519.439941 158.092773 2770.830078 175.118958 8062.060059 185.153854 4863.589844 241.11882 2427.97998 246.474121 1415.01001 299.787445 1589.349976 335.718506 1664.26001 346.116333 5716.359863 346.208557 24201.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016298528 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(13(20)21)6-11(19)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=VNXNPZTVGJHDGY-CDLSRNGISA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298528 SCANS=13645 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298530 PEPMASS=353.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O6/c1-10(2)7-15(22)18-14(9-20)16(23)19-13(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,20-21H,7-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=PVCNTYCWKLZLHR-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298530 SCANS=13646 59.021851 1396.819946 61.817211 1269.839966 72.081543 9509.049805 76.398804 1602.47998 91.054893 16858.179688 92.553391 2948.219971 119.049477 17118.660156 121.065063 4791.060059 126.749496 1491.25 135.068115 10961.540039 136.075638 48590.910156 147.080948 4712.669922 147.506058 1672.099976 162.054947 21326.630859 164.107147 19497.810547 180.065536 4173.77002 189.955399 1680.5 208.096741 134891.046875 236.091721 4368.629883 244.172913 2666.719971 264.786407 1585.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016298532 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S/c1-2-3-4-9(15)12-7(5-14)10(16)13-8(6-19)11(17)18/h3-4,7-8,14,19H,2,5-6H2,1H3,(H,12,15)(H,13,16)(H,17,18)/b4-3+/t7-,8-/m0/s1 INCHIAUX=PZJKDPNZFMZWJT-HENSLRDNSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298532 SCANS=13647 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016298534 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(19-15(21)11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=ILPBJUZFNDNZQK-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298534 SCANS=13648 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016298536 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-threonine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-5-6-7-10(18)15-11(8(2)3)13(19)16-12(9(4)17)14(20)21/h6-9,11-12,17H,5H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,11+,12+/m1/s1 INCHIAUX=RPXPWLFSPDBIIQ-IQTCASNSSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298536 SCANS=13649 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298538 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298538 SCANS=13650 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298540 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298540 SCANS=13651 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298542 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298542 SCANS=13652 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298544 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298544 SCANS=13653 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298546 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298546 SCANS=13654 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298548 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298548 SCANS=13655 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298550 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-9(2)13(19-12(20)4-5-24-3)14(21)18-11(15(22)23)6-10-7-16-8-17-10/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=IRWNIGBJVUUIKI-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298550 SCANS=13656 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016298552 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-9(7-20)11(17)14-8(6-15)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=XRVOBIUYOLFNJY-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298552 SCANS=13657 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016298554 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-9(7-20)11(17)14-8(6-15)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=XRVOBIUYOLFNJY-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298554 SCANS=13658 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016298556 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298556 SCANS=13659 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298558 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298558 SCANS=13660 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298560 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298560 SCANS=13661 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298562 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298562 SCANS=13662 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298564 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298564 SCANS=13663 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298566 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298566 SCANS=13664 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298568 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298568 SCANS=13665 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298570 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-threonine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)7(3)4)12(18)15-10(8(5)16)13(19)20/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=UZSZFWGQUZAQQU-UTLUCORTSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298570 SCANS=13666 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298572 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-threonine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)7(3)4)12(18)15-10(8(5)16)13(19)20/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=UZSZFWGQUZAQQU-UTLUCORTSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298572 SCANS=13667 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016298574 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-4-7(2)10(16)12-5-9(15)13-8(6-14)11(17)18/h7-8,14H,3-6H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=CFJBKXYRSIVITP-MQWKRIRWSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298574 SCANS=13668 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016298576 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-threonine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-WEDXCCLWSA-N PUBMED=AP_189.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298576 SCANS=13669 50.51799 1075.550049 51.26202 1059.829956 54.519321 1049.130005 55.125332 1129.48999 67.622276 1038.089966 68.224518 1256.609985 70.065826 4407.319824 70.998749 1075.449951 86.097313 7399.009766 95.061783 1383.709961 99.628723 1370.880005 102.055382 11814.549805 114.128143 1436.189941 116.070923 12115.5 130.086563 9164.389648 132.065872 3971.179932 142.086304 2389.620117 148.042664 7142.640137 158.117661 63290.488281 161.059555 3305.939941 161.992538 1728.959961 177.902618 1318.579956 238.221985 1365.689941 260.48999 1401.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016298578 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N5O5/c1-8(2)7-11(22)19-12(9(3)21)13(23)20-15(17)18-6-4-5-10(16)14(24)25/h8-10,12,21H,4-7,16H2,1-3H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9-,10+,12+/m1/s1 INCHIAUX=ZOBFWHTVNZSWDA-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298578 SCANS=13670 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298580 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-cysteine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O5S/c1-5(2)9(15)13-8(6(3)14)10(16)12-7(4-19)11(17)18/h6-8,14,19H,1,4H2,2-3H3,(H,12,16)(H,13,15)(H,17,18)/t6-,7+,8+/m1/s1 INCHIAUX=WNQAMLWGUCEGPS-CSMHCCOUSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298580 SCANS=13671 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016298582 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298582 SCANS=13672 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298584 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298584 SCANS=13673 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016298586 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298586 SCANS=13674 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016298588 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CCSC)C(=O)O)C(=O)O INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)31-25(29(36)37)23-27(33)30-24(28(34)35)21-22-38-2/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,33)(H,31,32)(H,34,35)(H,36,37)/b11-10-/t24-,25-/m0/s1 INCHIAUX=SAFJKAKLIRYTFC-HEWLLZEPSA-N PUBMED=AP_189.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298588 SCANS=13675 53.710251 1438.130005 55.442551 1650.410034 56.050289 1687.869995 61.418591 1863.670044 79.70826 1757.640015 85.705582 1711.72998 92.553711 3607.340088 104.053238 5610.22998 121.100151 1916.800049 126.038383 2051.97998 133.031876 7493.509766 143.0858 2813.77002 145.101807 1858.959961 147.11734 2018.439941 150.058456 24524.810547 157.102432 2970.840088 158.861847 2437.22998 159.116348 3072.5 185.133072 2572.399902 199.148422 4329.359863 209.132751 8215.450195 211.148727 2856.540039 213.165131 2630.350098 223.14801 2243.709961 225.163605 3177.77002 227.143585 4685.75 227.179153 2169.48999 232.099396 2480.52002 239.747849 1842.339966 295.207397 1976.189941 319.242615 11437.790039 337.251984 25480.570312 460.59256 2232.030029 486.304016 36331.96875 504.313782 9875.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016298590 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=DGMDSOCJUXXXDX-IYZHVSIOSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298590 SCANS=13676 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298592 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=DGMDSOCJUXXXDX-IYZHVSIOSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298592 SCANS=13677 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016298594 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-leucine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-26(30(37)38)23-28(34)32-25(29(35)36)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-1/b12-11-/t25-,26-/m0/s1 INCHIAUX=SEMAGAPQTGLOSZ-MRMKNCAQSA-M PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298594 SCANS=13678 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016298596 PEPMASS=346.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H27N5O5/c1-8(2)6-11(21)19-14(16)17-5-3-4-9(15)12(22)18-10(7-20)13(23)24/h8-10,20H,3-7,15H2,1-2H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=WCEVSADLAKJHMH-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298596 SCANS=13679 70.065948 3692.22998 96.9888 1387.719971 101.261337 1347.959961 112.087387 2051.0 116.071152 7659.540039 118.955688 1538.47998 142.086044 1656.439941 144.101944 16655.279297 155.371796 1519.439941 158.092773 2770.830078 175.118958 8062.060059 185.153854 4863.589844 241.11882 2427.97998 246.474121 1415.01001 299.787445 1589.349976 335.718506 1664.26001 346.116333 5716.359863 346.208557 24201.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016298598 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-serine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=KISDJTHYZGZXMG-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298598 SCANS=13680 51.41481 1273.449951 52.35413 1250.51001 55.054939 1324.839966 56.026459 1306.140015 72.081459 5886.419922 85.313988 1331.359985 85.736343 1302.02002 98.0606 3871.199951 100.112473 2321.73999 107.691757 1587.26001 116.0709 18946.070312 116.246361 1396.790039 132.080688 3280.169922 144.10199 50765.691406 144.454483 1350.640015 146.060333 8107.169922 159.091766 22154.970703 188.070618 23677.169922 205.097473 6377.290039 281.153992 1473.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016298601 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_189.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298601 SCANS=13681 57.108688 1007.799988 68.050621 1466.630005 70.065948 66814.898438 70.145866 1122.060059 74.902161 1559.160034 86.060387 2317.25 90.055527 3055.48999 96.045013 3509.909912 98.096962 14682.469727 113.071327 62198.839844 114.055367 34677.539062 115.086746 2105.75 127.67189 1265.23999 139.049988 12171.849609 141.065781 9859.540039 141.101883 4293.899902 142.086349 209645.90625 150.453995 1299.180054 159.075424 1938.130005 184.097595 1977.51001 185.055679 2256.97998 185.09201 12264.44043 187.107742 7494.470215 202.082504 2880.610107 213.087219 4931.850098 223.078781 1301.560059 231.076981 2377.899902 231.097794 22534.509766 246.738602 1504.119995 250.247986 1566.709961 257.693115 1617.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016298603 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-11(5-10-6-16-8-17-10)14(22)19-12(7-20)15(23)24/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=OVRYKOWGXUFAQY-WEBCLNCGSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298603 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298603 SCANS=13682 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016298605 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298605 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298605 SCANS=13683 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298607 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298607 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298607 SCANS=13684 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016298609 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298609 SCANS=13685 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016298611 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)41-36(4)39(44)42-37(40(45)46)34-35(2)3/h35-37H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=NSBDDNYAKOVOGR-BCRBLDSWSA-N PUBMED=AP_189.mzML:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298611 SCANS=13686 51.761742 1685.359985 60.47715 1847.380005 63.427158 1762.469971 68.984077 1900.449951 69.070541 4314.839844 72.045189 25213.230469 73.414299 2116.51001 81.070602 3568.860107 83.086563 2264.969971 109.101143 4124.660156 114.091843 7275.02002 128.107162 9615.610352 142.123001 7742.72998 150.349045 1869.430054 156.138382 5826.169922 170.15416 2398.300049 172.580368 2229.280029 184.169098 3342.870117 198.184906 2989.76001 204.749802 2416.209961 244.092117 2761.080078 245.228439 2697.129883 308.294678 189257.234375 516.372742 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00016298613 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-8(2)12(19-11(22)7-9(3)21)13(23)20-15(17)18-6-4-5-10(16)14(24)25/h8-10,12,21H,4-7,16H2,1-3H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9?,10-,12-/m0/s1 INCHIAUX=ARNXVBGXUQKSPY-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298613 SCANS=13687 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298615 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_189.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298615 SCANS=13688 56.003071 1210.680054 61.011608 9989.080078 61.037182 1477.02002 62.49947 1452.25 63.7239 1192.829956 75.762306 1243.160034 80.68689 1192.72998 91.054779 2813.330078 93.070686 3997.0 103.054466 8917.780273 105.070557 4142.470215 116.034103 3187.719971 119.073067 10816.589844 120.081078 124191.867188 128.070709 16929.130859 131.085968 8117.459961 146.060104 20877.0 148.112228 48119.449219 164.070541 8434.980469 176.073975 23020.429688 188.054306 1759.23999 192.101913 179756.375 207.064468 1786.060059 213.623367 1412.359985 217.589142 1412.01001 220.097733 2026.0 247.095184 1445.170044 261.086731 2023.910034 264.081207 1545.780029 307.128174 12345.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016298617 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-10(8-17)13(21)16-9(14(22)23)6-7-12(19)20/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t9-,10+/m0/s1 INCHIAUX=RLFXUMXYKOGVMA-VHSXEESVSA-L PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298617 SCANS=13689 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298619 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N5O5/c1-8(2)7-11(22)20-12(9(3)21)13(23)19-10(14(24)25)5-4-6-18-15(16)17/h8-10,12,21H,4-7H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)/t9-,10+,12+/m1/s1 INCHIAUX=VQRGBHCZADFJFU-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298619 SCANS=13690 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298621 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)15-5-3-4-10(15)12(18)14-9(7-16)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FGILRVCDJBOHSA-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298621 SCANS=13691 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298622 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(19)16-9-13(18)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=BXKNAXPTGOHKJJ-LBPRGKRZSA-N PUBMED=AP_189.mzML:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298622 SCANS=13692 55.480961 1181.619995 56.050529 1647.699951 56.312248 1227.660034 61.712841 1436.199951 84.081444 17874.880859 87.044487 2060.699951 91.180901 1529.550049 94.220573 1198.689941 98.031647 1394.910034 100.07605 2768.0 105.054893 2655.219971 110.060257 1924.060059 112.112457 3255.899902 115.054779 1867.599976 116.972954 1733.969971 118.065376 10676.169922 127.086517 6747.319824 128.070831 19577.050781 130.06517 23115.400391 132.080887 18237.939453 142.065338 4435.959961 144.080948 9808.099609 146.060089 45972.03125 146.071487 3144.860107 153.065765 3405.570068 156.091064 1120.199951 156.101868 63586.820312 159.091721 97258.75 160.07579 2923.909912 161.060059 3276.560059 168.080338 2978.709961 170.059708 15253.240234 184.07666 1627.380005 186.092346 6898.490234 187.086304 2706.0 188.070602 97437.703125 195.092453 2512.080078 196.076538 1815.319946 199.108429 4402.200195 202.842743 1593.140015 205.097198 21754.560547 213.102005 8553.230469 224.684464 2007.099976 227.118713 3421.820068 228.465622 1721.969971 245.128525 47135.800781 291.135559 2447.840088 END IONS BEGIN IONS TITLE=CCMSLIB00016298625 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartic acid_L-proline (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)31-25(29(35)36)24-28(34)32-23-20-21-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,35,36)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=JZIMZOXDKFASLL-UIOOFZCWSA-N PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298625 SCANS=13693 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016298627 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-serine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-9(4-5-21-3)12(18)15-10(7-16)13(19)20/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=XPPAMFBBFAZUNF-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298627 SCANS=13694 55.054989 2417.780029 56.05032 1496.280029 67.545357 1184.530029 72.081558 9479.860352 76.176949 1340.790039 86.848579 1307.810059 87.475021 1448.160034 98.060677 7590.839844 100.112602 2857.290039 104.053261 6654.009766 116.070976 42353.269531 133.031555 1555.02002 144.10199 139794.90625 150.058319 7735.910156 157.097031 1362.939941 172.096771 6572.52002 203.726669 1468.23999 277.042664 1683.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016298629 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298629 SCANS=13695 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298630 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298630 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298630 SCANS=13696 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298632 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298632 SCANS=13697 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298634 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-6(2)10(14-9(16)4-7(3)15)11(17)13-8(5-20)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=PYAJMFMNIHZIHE-CFGJQEBVSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298634 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298634 SCANS=13698 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016298636 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-6(2)10(14-9(16)4-7(3)15)11(17)13-8(5-20)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=PYAJMFMNIHZIHE-CFGJQEBVSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298636 SCANS=13699 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016298638 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(19)8-14(20)17-11(2)15(21)18-13(16(22)23)9-12-6-4-3-5-7-12/h3-7,10-11,13,19H,8-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t10?,11-,13-/m0/s1 INCHIAUX=TYYAVNOWXVLXKI-KUNJKIHDSA-N PUBMED=AP_189.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298638 SCANS=13700 51.887691 1487.780029 54.643181 1098.810059 69.636436 1260.099976 70.002609 1604.689941 85.81411 1332.0 86.06057 1851.099976 87.044678 2828.709961 103.054733 2522.370117 104.071129 9316.549805 113.584351 1387.530029 119.07341 2104.629883 120.072403 2505.290039 120.081017 43802.679688 131.085114 2915.199951 146.060623 6853.870117 148.112061 16222.990234 164.071167 2522.120117 192.101898 66356.609375 234.801102 1763.699951 272.579407 1324.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016298641 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)12-7(2)10(16)13-8(6-14)11(17)18/h4-5,7-8,14H,3,6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/b5-4+/t7-,8-/m0/s1 INCHIAUX=KOVIRWWJNLMERV-VEVSIANRSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298641 SCANS=13701 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016298643 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)16-10(7-17)13(21)15-9(14(22)23)5-6-11(18)19/h8-10,17H,3-7H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t8?,9-,10-/m0/s1 INCHIAUX=PBRFYVTXZHOGIR-AGROOBSYSA-L PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298643 SCANS=13702 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298645 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(12(19)20)6-11(18)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t8-,9-/m0/s1 INCHIAUX=PANQYRWHFICSEQ-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298645 SCANS=13703 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298647 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298647 SCANS=13704 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298649 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298649 SCANS=13705 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298651 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298651 SCANS=13706 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298653 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298653 SCANS=13707 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298655 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298655 SCANS=13708 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298657 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298657 SCANS=13709 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298659 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=IZITZBFXGZREOG-AAMHRNTLSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298659 SCANS=13710 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016298661 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)19-14(17(24)18-10-16(22)23)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AOHCJOYVANEIJK-IAXJKZSUSA-N PUBMED=AP_189.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298661 SCANS=13711 51.4515 1199.599976 57.052151 1153.680054 58.46542 1142.339966 60.46825 1265.869995 72.081818 5258.209961 78.750526 1468.76001 87.829887 1323.73999 98.288567 1436.75 103.054832 3602.26001 105.070183 1471.23999 117.183868 1250.209961 119.073502 2266.070068 120.08107 65266.179688 131.085754 2896.419922 146.060104 9513.570312 148.112183 23658.630859 148.123398 2016.579956 159.507263 1347.829956 164.071442 3362.830078 192.101868 121983.5 220.097733 4504.850098 246.396149 1659.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298663 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)19-14(17(24)18-10-16(22)23)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AOHCJOYVANEIJK-IAXJKZSUSA-N PUBMED=AP_189.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298663 SCANS=13712 50.757931 1184.300049 53.72023 1175.77002 59.620468 1306.160034 71.448303 1325.630005 74.501373 1137.290039 77.025124 1129.150024 77.329308 1145.079956 91.422302 1316.98999 93.988319 1560.099976 100.075974 7105.740234 101.060013 5362.580078 103.054649 3830.330078 117.862808 1409.790039 118.086647 12890.709961 119.072746 2412.100098 120.081093 42543.441406 131.086136 2887.040039 133.082382 1337.689941 134.762238 1294.670044 134.990952 1405.569946 146.060226 4745.910156 148.112396 15174.419922 164.070709 2037.810059 192.101883 73145.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016298665 PEPMASS=293.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)12-7-10(15)13-8(11(16)17)4-6-19-2/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=RPVNRUZPRAJKOL-QMMMGPOBSA-N PUBMED=AP_189.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298665 SCANS=13713 53.234482 1035.569946 54.151588 1027.170044 58.995731 1233.900024 63.35194 1105.75 65.1371 1229.890015 74.006668 6418.990234 76.022263 2427.639893 80.742043 1165.390015 81.693573 1319.900024 81.747841 1295.469971 102.001228 8666.009766 102.037727 3895.52002 107.071297 1216.829956 130.065277 15846.980469 132.044418 8768.230469 146.027023 27046.039062 147.058517 3258.209961 148.043182 7600.069824 157.076218 6776.029785 158.060043 15792.339844 160.133636 3162.969971 173.070847 2780.570068 174.022278 3617.830078 175.086823 15643.990234 201.066299 7342.700195 203.081985 2737.969971 220.063919 43269.378906 247.108047 4900.680176 275.10141 2420.75 305.276337 1571.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298668 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)12-7-10(15)13-8(11(16)17)4-6-19-2/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=RPVNRUZPRAJKOL-QMMMGPOBSA-N PUBMED=AP_189.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298668 SCANS=13714 55.055168 1158.0 58.995789 2597.320068 71.073708 1320.189941 72.078117 1850.170044 72.081627 21540.439453 74.00663 2097.830078 76.022331 13489.780273 88.595329 1234.380005 94.066368 1341.069946 102.001167 3741.27002 107.301109 1383.560059 113.042198 5273.100098 118.086952 8486.450195 118.3498 1169.01001 130.065109 6466.660156 132.044571 2456.47998 142.049973 1734.849976 144.10231 2426.100098 148.04274 52511.660156 158.059845 11620.30957 173.072098 1488.380005 175.086777 8389.910156 176.037888 4342.299805 177.688202 1443.829956 191.01088 1556.939941 201.06723 3885.030029 202.089493 7754.950195 230.084259 2397.649902 247.110245 4564.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016298670 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)20-13(9-11-5-3-2-4-6-11)16(24)19-12(17(25)26)7-8-14(18)22/h2-6,12-13H,7-9H2,1H3,(H2,18,22)(H,19,24)(H,20,23)(H,25,26)/t12-,13-/m0/s1 INCHIAUX=YYBFVFWYHQAJPR-STQMWFEESA-N PUBMED=AP_189.mzML:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298670 SCANS=13715 52.078892 1303.800049 54.411991 1335.77002 70.065857 3083.620117 73.029228 1495.25 89.060623 1596.670044 116.07093 10400.580078 128.07074 4982.640137 130.065231 25160.890625 132.065872 1761.130005 132.080887 27867.699219 135.8414 1376.180054 138.795517 1422.109985 142.064667 2578.459961 144.081024 2546.860107 151.097336 3227.689941 157.075928 1734.319946 158.084045 6415.970215 159.091797 37497.429688 160.0755 3816.060059 167.060883 2125.840088 169.076218 2078.709961 170.060028 5871.950195 176.073669 10426.530273 185.070923 42042.761719 188.070831 2779.26001 203.08165 14226.540039 217.082321 4547.529785 229.082016 6893.259766 231.112793 109257.828125 259.107239 4108.209961 271.129303 1690.530029 272.122101 1547.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016298672 PEPMASS=362.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H27N3O4/c1-13(2)17(23)22-16(12-14-8-4-3-5-9-14)18(24)21-11-7-6-10-15(20)19(25)26/h3-5,8-9,15-16H,1,6-7,10-12,20H2,2H3,(H,21,24)(H,22,23)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=OREVGVHXYBTUFA-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298672 SCANS=13716 58.39806 1346.390015 59.54689 1257.51001 72.521111 1308.130005 110.071953 3252.129883 144.080872 16157.349609 156.077438 2718.0 156.10202 1701.280029 161.106964 2029.900024 202.106369 2630.97998 223.882599 1645.75 233.766068 1707.75 250.086533 1681.719971 259.608887 1605.290039 272.157471 1529.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016298674 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-25(23-27(33)34)28(35)31-24(29(36)37)21-22-38-2/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/p-1/b11-10-/t24-,25-/m0/s1 INCHIAUX=VOOZGBUBSHSSJI-HEWLLZEPSA-M PUBMED=AP_189.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298674 SCANS=13717 53.710251 1438.130005 55.442551 1650.410034 56.050289 1687.869995 61.418591 1863.670044 79.70826 1757.640015 85.705582 1711.72998 92.553711 3607.340088 104.053238 5610.22998 121.100151 1916.800049 126.038383 2051.97998 133.031876 7493.509766 143.0858 2813.77002 145.101807 1858.959961 147.11734 2018.439941 150.058456 24524.810547 157.102432 2970.840088 158.861847 2437.22998 159.116348 3072.5 185.133072 2572.399902 199.148422 4329.359863 209.132751 8215.450195 211.148727 2856.540039 213.165131 2630.350098 223.14801 2243.709961 225.163605 3177.77002 227.143585 4685.75 227.179153 2169.48999 232.099396 2480.52002 239.747849 1842.339966 295.207397 1976.189941 319.242615 11437.790039 337.251984 25480.570312 460.59256 2232.030029 486.304016 36331.96875 504.313782 9875.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016298676 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298676 SCANS=13718 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298678 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298678 SCANS=13719 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298680 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298680 SCANS=13720 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298682 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298682 SCANS=13721 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298684 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298684 SCANS=13722 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298686 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298686 SCANS=13723 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016298688 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-12(19)15-9(13(20)21)4-5-11(18)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=FRPAWEDFDGTLLH-AGROOBSYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298688 SCANS=13724 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298690 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)20-11(8-21)13(23)19-10(14(24)25)6-4-7-18-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)/t9?,10-,11+/m0/s1 INCHIAUX=XYLHLUFPZJSKGL-QXXIUIOUSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298690 SCANS=13725 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298692 PEPMASS=584.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-glutamine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C31H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(36)34-27(21-19-20-25-32)30(38)35-29(37)24-23-26(33)31(39)40/h9-10,26-27H,2-8,11-25,32-33H2,1H3,(H,34,36)(H,39,40)(H,35,37,38)/b10-9-/t26-,27-/m0/s1 INCHIAUX=XKTMGNVUTMLQSO-KHRVDXMQSA-N PUBMED=AP_189.mzML:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298692 SCANS=13726 57.07074 2296.449951 85.101807 3256.429932 87.044594 7683.169922 89.060333 184187.078125 105.046303 1790.949951 107.07074 17070.75 130.086334 11904.5 131.070526 2813.669922 133.086029 204726.8125 151.097107 2865.689941 177.112122 68416.820312 221.138672 5911.100098 225.086136 2017.410034 226.355957 2104.129883 239.149048 6580.22998 247.749191 1975.550049 281.592651 2090.610107 283.176178 9438.25 327.201263 8346.570312 371.227356 45078.820312 387.0672 2046.73999 426.111481 2148.899902 440.312988 16296.709961 510.678833 2503.879883 518.677734 2546.449951 528.77417 2241.810059 584.425537 6331.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016298694 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=LNGYVOHLILPFCO-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298694 SCANS=13727 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016298696 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=LNGYVOHLILPFCO-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298696 SCANS=13728 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016298698 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=LNGYVOHLILPFCO-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298698 SCANS=13729 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298700 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-N PUBMED=AP_189.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298700 SCANS=13730 51.240028 1278.869995 53.942478 1244.680054 56.050369 15758.830078 67.054916 1629.680054 68.52832 1310.400024 76.02243 7563.109863 82.029381 3547.48999 84.045067 156248.625 84.081497 5532.700195 85.029114 6110.689941 86.0065 1490.910034 86.517883 1438.060059 92.547508 2887.27002 100.039833 5973.060059 102.055412 5040.319824 102.166023 1468.089966 104.787354 1573.449951 105.000763 2462.719971 112.076088 12139.75 122.027283 40112.578125 128.034363 8845.870117 128.070801 297143.25 130.049881 18726.990234 132.011353 4673.350098 133.032516 2953.959961 142.032166 29554.619141 148.042801 12708.209961 150.058701 2362.120117 155.045441 2508.070068 156.065536 117757.09375 170.026855 5458.790039 174.076187 220756.09375 181.07341 2885.550049 182.057526 2673.879883 184.060349 4298.910156 187.053619 4879.180176 188.037811 20213.859375 195.022827 6409.52002 202.071167 23637.150391 213.032928 46310.300781 215.048355 10692.129883 231.044083 3044.550049 233.059189 19745.720703 237.062424 2739.540039 241.027939 15592.719727 241.063797 16520.630859 259.039368 14428.0 259.074158 11558.780273 261.090332 2119.159912 282.121368 30165.199219 287.068634 9412.879883 305.079102 14029.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298702 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-N PUBMED=AP_189.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298702 SCANS=13731 51.240028 1278.869995 53.942478 1244.680054 56.050369 15758.830078 67.054916 1629.680054 68.52832 1310.400024 76.02243 7563.109863 82.029381 3547.48999 84.045067 156248.625 84.081497 5532.700195 85.029114 6110.689941 86.0065 1490.910034 86.517883 1438.060059 92.547508 2887.27002 100.039833 5973.060059 102.055412 5040.319824 102.166023 1468.089966 104.787354 1573.449951 105.000763 2462.719971 112.076088 12139.75 122.027283 40112.578125 128.034363 8845.870117 128.070801 297143.25 130.049881 18726.990234 132.011353 4673.350098 133.032516 2953.959961 142.032166 29554.619141 148.042801 12708.209961 150.058701 2362.120117 155.045441 2508.070068 156.065536 117757.09375 170.026855 5458.790039 174.076187 220756.09375 181.07341 2885.550049 182.057526 2673.879883 184.060349 4298.910156 187.053619 4879.180176 188.037811 20213.859375 195.022827 6409.52002 202.071167 23637.150391 213.032928 46310.300781 215.048355 10692.129883 231.044083 3044.550049 233.059189 19745.720703 237.062424 2739.540039 241.027939 15592.719727 241.063797 16520.630859 259.039368 14428.0 259.074158 11558.780273 261.090332 2119.159912 282.121368 30165.199219 287.068634 9412.879883 305.079102 14029.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298704 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-methionine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-10(7-16)12(18)15-9(13(19)20)4-5-21-3/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=BKRNWJOVKOCLFV-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298704 SCANS=13732 55.054989 2417.780029 56.05032 1496.280029 67.545357 1184.530029 72.081558 9479.860352 76.176949 1340.790039 86.848579 1307.810059 87.475021 1448.160034 98.060677 7590.839844 100.112602 2857.290039 104.053261 6654.009766 116.070976 42353.269531 133.031555 1555.02002 144.10199 139794.90625 150.058319 7735.910156 157.097031 1362.939941 172.096771 6572.52002 203.726669 1468.23999 277.042664 1683.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016298706 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CCSC)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)31-25(29(36)37)23-27(33)30-24(28(34)35)21-22-38-2/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,33)(H,31,32)(H,34,35)(H,36,37)/p-1/b11-10-/t24-,25-/m0/s1 INCHIAUX=SAFJKAKLIRYTFC-HEWLLZEPSA-M PUBMED=AP_189.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298706 SCANS=13733 53.710251 1438.130005 55.442551 1650.410034 56.050289 1687.869995 61.418591 1863.670044 79.70826 1757.640015 85.705582 1711.72998 92.553711 3607.340088 104.053238 5610.22998 121.100151 1916.800049 126.038383 2051.97998 133.031876 7493.509766 143.0858 2813.77002 145.101807 1858.959961 147.11734 2018.439941 150.058456 24524.810547 157.102432 2970.840088 158.861847 2437.22998 159.116348 3072.5 185.133072 2572.399902 199.148422 4329.359863 209.132751 8215.450195 211.148727 2856.540039 213.165131 2630.350098 223.14801 2243.709961 225.163605 3177.77002 227.143585 4685.75 227.179153 2169.48999 232.099396 2480.52002 239.747849 1842.339966 295.207397 1976.189941 319.242615 11437.790039 337.251984 25480.570312 460.59256 2232.030029 486.304016 36331.96875 504.313782 9875.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016298708 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-proline (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-22-6-4-10(16)14-8(12(18)19)7-11(17)15-5-2-3-9(15)13(20)21/h8-9H,2-7H2,1H3,(H,14,16)(H,18,19)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=WIAJKMOGHANJFV-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298708 SCANS=13734 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298710 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-10(2)14(19)17-11(3)15(20)18-13(16(21)22)9-12-7-5-4-6-8-12/h4-8,11,13H,1,9H2,2-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LHZYCYZRXVWDTG-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298710 SCANS=13735 50.757259 1069.869995 60.671001 1278.339966 66.195953 1185.050049 85.07618 1329.369995 90.977226 4190.160156 100.340118 1265.810059 118.065071 1978.72998 130.065262 12179.209961 132.080887 33003.820312 142.065186 3052.01001 143.073013 5286.899902 144.080994 4604.509766 157.076218 2560.719971 158.083603 8704.200195 158.704071 1608.550049 159.078766 1995.780029 159.09169 36408.859375 160.075867 4239.27002 167.060928 1855.5 170.05983 8652.490234 174.091095 5601.779785 185.070938 61326.519531 187.122391 1847.119995 188.072235 2244.790039 202.073608 1534.569946 203.081497 14853.219727 216.101883 12179.570312 225.763535 1387.290039 231.112686 121716.25 259.107178 8667.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016298712 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-glutamate (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-7(16)3-5-10(17)14-8(2)12(20)15-9(13(21)22)4-6-11(18)19/h8-9H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/t8-,9-/m0/s1 INCHIAUX=LCEIQBUACPGQSC-IUCAKERBSA-L PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298712 SCANS=13736 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298714 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)31-22-19-20-25(31)28(35)30-24(29(36)37)23-27(33)34/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,35)(H,33,34)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=XRNPCBFZBBNJQJ-PLKMIOEASA-N PUBMED=AP_189.mzML:scan:2718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298714 SCANS=13737 51.9561 1642.939941 66.413612 1437.609985 69.186852 1635.300049 70.066063 4963.209961 110.628342 1696.060059 116.070831 21226.769531 145.116852 1709.0 146.22612 2189.699951 164.531799 2016.160034 198.113159 5455.930176 209.132095 3312.300049 213.165009 4066.620117 227.14389 2444.570068 227.17984 2810.98999 261.314697 2075.52002 319.2435 3406.0 337.254028 7226.890137 452.315063 45390.429688 470.32605 15258.040039 488.337799 7129.200195 506.348145 2728.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298716 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298716 SCANS=13738 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298718 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298718 SCANS=13739 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298720 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298720 SCANS=13740 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298722 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-glutamate (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-10(7-17)13(21)16-9(14(22)23)4-5-12(19)20/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t8?,9-,10+/m0/s1 INCHIAUX=WARIMJJQYUFEQH-CBMCFHRWSA-L PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298722 SCANS=13741 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298724 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(2)7-14(20)18-13(16(23)17-9-15(21)22)8-11-3-5-12(19)6-4-11/h3-6,10,13,19H,7-9H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=ZBSNLCVRCKXFLE-ZDUSSCGKSA-N PUBMED=AP_189.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298724 SCANS=13742 51.887691 1487.780029 54.643181 1098.810059 69.636436 1260.099976 70.002609 1604.689941 85.81411 1332.0 86.06057 1851.099976 87.044678 2828.709961 103.054733 2522.370117 104.071129 9316.549805 113.584351 1387.530029 119.07341 2104.629883 120.072403 2505.290039 120.081017 43802.679688 131.085114 2915.199951 146.060623 6853.870117 148.112061 16222.990234 164.071167 2522.120117 192.101898 66356.609375 234.801102 1763.699951 272.579407 1324.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016298726 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298726 SCANS=13743 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298728 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298728 SCANS=13744 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298730 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298730 SCANS=13745 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298732 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298732 SCANS=13746 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298734 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298734 SCANS=13747 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298736 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298736 SCANS=13748 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298738 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298738 SCANS=13749 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298740 PEPMASS=362.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N3O4/c1-13(2)17(23)21-11-7-6-10-15(20)18(24)22-16(19(25)26)12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,1,6-7,10-12,20H2,2H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=HDNCFMFYAGWZPR-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298740 SCANS=13750 58.39806 1346.390015 59.54689 1257.51001 72.521111 1308.130005 110.071953 3252.129883 144.080872 16157.349609 156.077438 2718.0 156.10202 1701.280029 161.106964 2029.900024 202.106369 2630.97998 223.882599 1645.75 233.766068 1707.75 250.086533 1681.719971 259.608887 1605.290039 272.157471 1529.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016298742 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-9(4-5-12(19)20)13(21)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=CQTUTKBIIZTCGG-AGROOBSYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298742 SCANS=13751 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298744 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298744 SCANS=13752 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298746 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298746 SCANS=13753 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298748 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298748 SCANS=13754 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298750 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-cysteine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O5S/c1-5(2)8(13-9(15)6(3)14)10(16)12-7(4-19)11(17)18/h5,7-8,19H,4H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=LCNHLRVRKGZJOI-YUMQZZPRSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298750 SCANS=13755 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016298752 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-threonine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H20N2O7/c1-6(2)11(19)14-8(4-5-9(17)18)12(20)15-10(7(3)16)13(21)22/h7-8,10,16H,1,4-5H2,2-3H3,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/p-1/t7-,8+,10+/m1/s1 INCHIAUX=FKEDQGAMSAMBTJ-WEDXCCLWSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298752 SCANS=13756 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298754 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-leucine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-26(30(37)38)23-28(34)32-25(29(35)36)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SEMAGAPQTGLOSZ-MRMKNCAQSA-N PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298754 SCANS=13757 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016298756 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298756 SCANS=13758 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298758 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298758 SCANS=13759 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298760 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298760 SCANS=13760 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298762 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298762 SCANS=13761 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298764 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-7(4-21)10(18)13-6(11(19)20)3-9(16)17/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=VNUASZHJXYIINN-BYRXKDITSA-N PUBMED=AP_189.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298764 SCANS=13762 51.240028 1278.869995 53.942478 1244.680054 56.050369 15758.830078 67.054916 1629.680054 68.52832 1310.400024 76.02243 7563.109863 82.029381 3547.48999 84.045067 156248.625 84.081497 5532.700195 85.029114 6110.689941 86.0065 1490.910034 86.517883 1438.060059 92.547508 2887.27002 100.039833 5973.060059 102.055412 5040.319824 102.166023 1468.089966 104.787354 1573.449951 105.000763 2462.719971 112.076088 12139.75 122.027283 40112.578125 128.034363 8845.870117 128.070801 297143.25 130.049881 18726.990234 132.011353 4673.350098 133.032516 2953.959961 142.032166 29554.619141 148.042801 12708.209961 150.058701 2362.120117 155.045441 2508.070068 156.065536 117757.09375 170.026855 5458.790039 174.076187 220756.09375 181.07341 2885.550049 182.057526 2673.879883 184.060349 4298.910156 187.053619 4879.180176 188.037811 20213.859375 195.022827 6409.52002 202.071167 23637.150391 213.032928 46310.300781 215.048355 10692.129883 231.044083 3044.550049 233.059189 19745.720703 237.062424 2739.540039 241.027939 15592.719727 241.063797 16520.630859 259.039368 14428.0 259.074158 11558.780273 261.090332 2119.159912 282.121368 30165.199219 287.068634 9412.879883 305.079102 14029.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298766 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-threonine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-MRTMQBJTSA-N PUBMED=AP_189.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298766 SCANS=13763 50.51799 1075.550049 51.26202 1059.829956 54.519321 1049.130005 55.125332 1129.48999 67.622276 1038.089966 68.224518 1256.609985 70.065826 4407.319824 70.998749 1075.449951 86.097313 7399.009766 95.061783 1383.709961 99.628723 1370.880005 102.055382 11814.549805 114.128143 1436.189941 116.070923 12115.5 130.086563 9164.389648 132.065872 3971.179932 142.086304 2389.620117 148.042664 7142.640137 158.117661 63290.488281 161.059555 3305.939941 161.992538 1728.959961 177.902618 1318.579956 238.221985 1365.689941 260.48999 1401.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016298768 PEPMASS=347.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-histidine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H22N4O4/c1-2-3-4-7-15(22)21-8-5-6-14(21)16(23)20-13(17(24)25)9-12-10-18-11-19-12/h1,10-11,13-14H,3-9H2,(H,18,19)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=RPPGPTGBSSUGQJ-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298768 SCANS=13764 53.310719 1214.599976 53.393501 1338.579956 56.798641 1223.569946 72.081444 2290.090088 83.061028 5765.390137 84.08152 4529.819824 91.054817 23518.859375 95.060997 110653.453125 102.05558 2763.959961 104.767349 1737.449951 106.256538 1733.819946 107.049606 2900.090088 112.087357 253690.140625 112.112419 11160.280273 113.07122 2588.0 116.071129 3081.780029 119.049492 29312.660156 121.064919 9674.370117 122.071564 38343.238281 123.092232 3070.52002 129.138977 3170.459961 130.086472 5342.790039 135.067978 18654.230469 136.075851 86205.65625 138.066391 6272.660156 138.880966 1608.459961 144.080658 11119.009766 144.102371 3511.929932 145.105438 2813.120117 147.080856 5063.339844 155.117783 1990.790039 155.637802 1578.02002 162.055115 28231.939453 164.107239 23143.099609 175.119583 2494.780029 180.065811 5696.470215 184.106644 1580.900024 187.109055 1871.199951 194.080017 8579.080078 208.096878 85919.65625 214.134827 2476.340088 217.236618 1764.939941 223.136215 1817.109985 242.949051 1524.47998 258.123352 1659.51001 273.181274 1594.869995 284.196808 2937.850098 301.129456 43620.550781 328.24823 1612.76001 329.161438 10652.900391 330.23761 2503.629883 347.1716 167445.546875 347.209351 10413.740234 347.263306 26986.730469 363.260529 2138.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016298770 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-11(18)14-8(12(19)20)3-4-10(17)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=NDRQTSRZDZOJAC-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298770 SCANS=13765 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298772 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(22-17(24)11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WSSFRLVRUGXEBM-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298772 SCANS=13766 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016298774 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)20(15(17)18)6-4-5-10(16)13(23)19-11(8-21)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H3,17,18)(H,19,23)(H,24,25)/t9?,10-,11-/m0/s1 INCHIAUX=ZJEOHEUEWFWXPD-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298774 SCANS=13767 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298776 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=QZDHBVPWASQSQV-AWEZNQCLSA-N PUBMED=AP_189.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298776 SCANS=13768 51.4515 1199.599976 57.052151 1153.680054 58.46542 1142.339966 60.46825 1265.869995 72.081818 5258.209961 78.750526 1468.76001 87.829887 1323.73999 98.288567 1436.75 103.054832 3602.26001 105.070183 1471.23999 117.183868 1250.209961 119.073502 2266.070068 120.08107 65266.179688 131.085754 2896.419922 146.060104 9513.570312 148.112183 23658.630859 148.123398 2016.579956 159.507263 1347.829956 164.071442 3362.830078 192.101868 121983.5 220.097733 4504.850098 246.396149 1659.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298778 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=QZDHBVPWASQSQV-AWEZNQCLSA-N PUBMED=AP_189.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298778 SCANS=13769 50.757931 1184.300049 53.72023 1175.77002 59.620468 1306.160034 71.448303 1325.630005 74.501373 1137.290039 77.025124 1129.150024 77.329308 1145.079956 91.422302 1316.98999 93.988319 1560.099976 100.075974 7105.740234 101.060013 5362.580078 103.054649 3830.330078 117.862808 1409.790039 118.086647 12890.709961 119.072746 2412.100098 120.081093 42543.441406 131.086136 2887.040039 133.082382 1337.689941 134.762238 1294.670044 134.990952 1405.569946 146.060226 4745.910156 148.112396 15174.419922 164.070709 2037.810059 192.101883 73145.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016298780 PEPMASS=396.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C20H33N3O5/c1-2-3-4-5-6-7-8-9-12-18(25)23-13-10-11-16(23)19(26)22-17(24)14-15(21)20(27)28/h2,15-16H,1,3-14,21H2,(H,27,28)(H,22,24,26)/t15-,16-/m0/s1 INCHIAUX=KNHLWRGJKPKSNW-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298780 SCANS=13770 52.84201 1454.01001 54.551769 1298.800049 56.407982 1274.719971 69.070717 1677.189941 76.264587 1564.310059 82.722961 1370.349976 86.097031 17061.130859 102.000847 2351.23999 116.062714 1588.030029 120.081093 34892.988281 146.027267 4432.149902 146.060364 5995.160156 148.042847 2775.189941 148.112488 14553.209961 154.562088 1630.130005 158.117783 5676.370117 192.101913 88034.789062 207.608841 1693.180054 220.063766 19050.050781 220.097076 6164.799805 233.892609 2004.920044 248.060394 2288.719971 266.90683 1620.920044 288.734558 1558.0 305.186646 1720.160034 316.037201 1673.5 351.189911 2400.350098 396.160828 2443.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016298782 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)13-7(3)11(17)14-10(8(4)15)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=MINLALDNFOWYLL-XKSSXDPKSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298782 SCANS=13771 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016298784 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-methionine_L-aspartic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-24(21-22-38-2)28(35)31-25(29(36)37)23-27(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/b11-10-/t24-,25+/m1/s1 INCHIAUX=WXNZESFDMHZMLN-TUYDDBCBSA-N PUBMED=AP_189.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298784 SCANS=13772 53.710251 1438.130005 55.442551 1650.410034 56.050289 1687.869995 61.418591 1863.670044 79.70826 1757.640015 85.705582 1711.72998 92.553711 3607.340088 104.053238 5610.22998 121.100151 1916.800049 126.038383 2051.97998 133.031876 7493.509766 143.0858 2813.77002 145.101807 1858.959961 147.11734 2018.439941 150.058456 24524.810547 157.102432 2970.840088 158.861847 2437.22998 159.116348 3072.5 185.133072 2572.399902 199.148422 4329.359863 209.132751 8215.450195 211.148727 2856.540039 213.165131 2630.350098 223.14801 2243.709961 225.163605 3177.77002 227.143585 4685.75 227.179153 2169.48999 232.099396 2480.52002 239.747849 1842.339966 295.207397 1976.189941 319.242615 11437.790039 337.251984 25480.570312 460.59256 2232.030029 486.304016 36331.96875 504.313782 9875.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016298786 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-QXXIUIOUSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298786 SCANS=13773 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016298788 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-QXXIUIOUSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298788 SCANS=13774 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016298790 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-QXXIUIOUSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298790 SCANS=13775 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298792 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-histidine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-10(4-9-5-15-7-16-9)13(21)18-11(6-19)14(22)23/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=JLKGQXBFVWZXEP-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298792 SCANS=13776 50.619961 1118.819946 72.08149 3176.669922 72.221581 1253.23999 83.06118 1788.680054 85.53125 1196.550049 92.546669 1618.469971 93.04528 1724.349976 95.060753 2534.530029 98.060562 2832.419922 100.112671 1848.410034 110.071693 79465.703125 116.071037 19617.160156 119.859741 1621.109985 121.552628 1381.040039 123.910187 1430.219971 126.526222 1445.52002 144.102005 25619.400391 156.076874 98444.859375 166.060776 2210.52002 206.048218 1731.719971 209.141174 1697.949951 226.216354 8498.620117 235.119675 2116.219971 243.565018 1573.670044 281.160309 4320.140137 327.16571 23319.740234 335.407898 1333.75 END IONS BEGIN IONS TITLE=CCMSLIB00016298794 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-histidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-11(6-19)13(21)18-10(14(22)23)4-9-5-15-7-16-9/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=JQIRONMZWJUKER-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298794 SCANS=13777 50.619961 1118.819946 72.08149 3176.669922 72.221581 1253.23999 83.06118 1788.680054 85.53125 1196.550049 92.546669 1618.469971 93.04528 1724.349976 95.060753 2534.530029 98.060562 2832.419922 100.112671 1848.410034 110.071693 79465.703125 116.071037 19617.160156 119.859741 1621.109985 121.552628 1381.040039 123.910187 1430.219971 126.526222 1445.52002 144.102005 25619.400391 156.076874 98444.859375 166.060776 2210.52002 206.048218 1731.719971 209.141174 1697.949951 226.216354 8498.620117 235.119675 2116.219971 243.565018 1573.670044 281.160309 4320.140137 327.16571 23319.740234 335.407898 1333.75 END IONS BEGIN IONS TITLE=CCMSLIB00016298796 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-11(16(21)22)17-15(20)13(18-14(19)8-9-23-2)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=GDASHKGMQMJIAQ-AAEUAGOBSA-N PUBMED=AP_189.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298796 SCANS=13778 51.887691 1487.780029 54.643181 1098.810059 69.636436 1260.099976 70.002609 1604.689941 85.81411 1332.0 86.06057 1851.099976 87.044678 2828.709961 103.054733 2522.370117 104.071129 9316.549805 113.584351 1387.530029 119.07341 2104.629883 120.072403 2505.290039 120.081017 43802.679688 131.085114 2915.199951 146.060623 6853.870117 148.112061 16222.990234 164.071167 2522.120117 192.101898 66356.609375 234.801102 1763.699951 272.579407 1324.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016298798 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)20-15(17)18-6-4-5-10(16)13(23)19-11(8-21)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,23)(H,24,25)(H3,17,18,20,22)/t9?,10-,11-/m0/s1 INCHIAUX=BSHWWGXJMRACIL-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298798 SCANS=13779 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298800 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-6(2)10(11(18)12-5-9(16)17)13-8(15)4-7(3)14/h6-7,10,14H,4-5H2,1-3H3,(H,12,18)(H,13,15)(H,16,17)/t7?,10-/m0/s1 INCHIAUX=GNRODTUXQXNGAP-MHPPCMCBSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298800 SCANS=13780 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016298802 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-leucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)4-9(13(20)21)15-12(19)6-10(14(22)23)16-11(18)5-8(3)17/h7-10,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/t8?,9-,10-/m0/s1 INCHIAUX=PUWPZXVAERSBDP-AGROOBSYSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298802 SCANS=13781 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298804 PEPMASS=529.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-cysteine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C27H48N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)28-22(26(32)33)20-25(31)29-23(21-36)27(34)35/h9-10,22-23,36H,2-8,11-21H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b10-9-/t22-,23-/m0/s1 INCHIAUX=YCILUXQRFRSSEY-RXWKEIDKSA-N PUBMED=AP_189.mzML:scan:2566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298804 SCANS=13782 51.286079 1266.060059 53.81794 1487.630005 60.04969 1644.880005 68.193207 1852.609985 73.437637 1597.209961 74.891853 1517.359985 76.02253 2043.290039 76.998848 1694.469971 93.070099 1943.089966 105.070457 3073.080078 107.085701 2932.379883 109.101303 1831.939941 119.086143 3164.52002 122.027237 10935.05957 131.085968 3048.77002 133.101288 2333.459961 147.116592 2767.610107 157.101181 4400.459961 159.116867 5804.470215 171.116516 4887.069824 173.132935 2474.189941 183.116638 3056.689941 185.132401 3749.050049 187.14827 2909.610107 199.148422 4881.879883 201.163132 2276.870117 204.069458 3767.52002 209.132233 13215.030273 211.148499 2820.709961 213.163452 6685.399902 215.180862 2564.709961 225.163483 3070.560059 227.14415 8572.669922 227.179459 6215.870117 237.1642 2699.120117 253.19426 2058.969971 263.180603 2146.409912 295.204315 2599.100098 295.240295 2043.599976 319.242584 9476.730469 336.242096 2002.930054 337.25238 30565.089844 370.828278 2159.320068 379.960297 2047.72998 458.272675 57689.089844 476.28363 15204.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016298806 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-VHSXEESVSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298806 SCANS=13783 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016298808 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-M PUBMED=AP_189.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298808 SCANS=13784 51.240028 1278.869995 53.942478 1244.680054 56.050369 15758.830078 67.054916 1629.680054 68.52832 1310.400024 76.02243 7563.109863 82.029381 3547.48999 84.045067 156248.625 84.081497 5532.700195 85.029114 6110.689941 86.0065 1490.910034 86.517883 1438.060059 92.547508 2887.27002 100.039833 5973.060059 102.055412 5040.319824 102.166023 1468.089966 104.787354 1573.449951 105.000763 2462.719971 112.076088 12139.75 122.027283 40112.578125 128.034363 8845.870117 128.070801 297143.25 130.049881 18726.990234 132.011353 4673.350098 133.032516 2953.959961 142.032166 29554.619141 148.042801 12708.209961 150.058701 2362.120117 155.045441 2508.070068 156.065536 117757.09375 170.026855 5458.790039 174.076187 220756.09375 181.07341 2885.550049 182.057526 2673.879883 184.060349 4298.910156 187.053619 4879.180176 188.037811 20213.859375 195.022827 6409.52002 202.071167 23637.150391 213.032928 46310.300781 215.048355 10692.129883 231.044083 3044.550049 233.059189 19745.720703 237.062424 2739.540039 241.027939 15592.719727 241.063797 16520.630859 259.039368 14428.0 259.074158 11558.780273 261.090332 2119.159912 282.121368 30165.199219 287.068634 9412.879883 305.079102 14029.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298810 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-leucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-8(2)6-9(13(19)20)16-12(18)7-10(14(21)22)15-11(17)4-5-23-3/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-1/t9-,10-/m0/s1 INCHIAUX=MWZCARGJIPZAAT-UWVGGRQHSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298810 SCANS=13785 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298812 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298812 SCANS=13786 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298814 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298814 SCANS=13787 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298816 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298816 SCANS=13788 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298818 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-SXNZSPLWSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298818 SCANS=13789 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016298820 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-AAMHRNTLSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298820 SCANS=13790 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016298822 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298822 SCANS=13791 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298824 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298824 SCANS=13792 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298826 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298826 SCANS=13793 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298828 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298828 SCANS=13794 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298830 PEPMASS=247.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_glycine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(2)3-8(14)12-7(5-13)10(17)11-4-9(15)16/h6-7,13H,3-5H2,1-2H3,(H,11,17)(H,12,14)(H,15,16)/t7-/m1/s1 INCHIAUX=OGLSJZUEFSFFCR-SSDOTTSWSA-N PUBMED=AP_189.mzML:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298830 SCANS=13795 50.788189 953.640015 51.604172 1075.589966 51.64193 917.900024 53.793251 975.75 54.684559 1203.099976 55.05508 3847.820068 61.878151 1193.400024 64.107643 1020.780029 72.081612 12158.889648 98.060577 12835.339844 98.604347 1226.810059 99.501457 1237.790039 100.112663 6870.589844 116.070953 52042.5 124.086563 1618.579956 131.049347 8421.469727 144.102036 190578.4375 172.096725 5892.040039 188.107178 16083.259766 198.733582 1444.02002 209.136475 1421.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016298832 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)22-13-8-11-17(22)19(24)21-16(20(25)26)14-15-9-6-4-7-10-15/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=DQORURXXOAAQJN-IRXDYDNUSA-N PUBMED=AP_189.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298832 SCANS=13796 86.641769 1633.199951 90.977318 16579.269531 91.054733 2282.419922 93.070351 4962.959961 103.054413 11432.009766 105.070351 4475.77002 119.073273 8372.769531 120.081062 134570.328125 121.065079 97426.0 128.789093 1506.099976 131.0858 5788.22998 138.091339 30129.25 146.06012 17005.349609 148.112152 39921.269531 164.071136 8059.799805 192.101929 167520.921875 193.696533 1506.150024 217.399582 1669.73999 220.934082 16746.359375 222.592911 1486.089966 225.691879 1852.0 270.678253 1965.459961 288.92215 3240.340088 311.006592 1887.540039 311.13916 3583.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016298834 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-valine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)31-25(22-23-27(34)35)29(36)32-28(24(2)3)30(37)38/h11-12,24-25,28H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/p-1/b12-11-/t25-,28-/m0/s1 INCHIAUX=RVTYEVQADCAYOO-WNNSPIATSA-M PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298834 SCANS=13797 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016298836 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298836 SCANS=13798 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298838 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298838 SCANS=13799 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016298840 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298840 SCANS=13800 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016298842 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)4-8(15)12-5-9(16)13-10(7(3)14)11(17)18/h6-7,10,14H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=OTGKXBNBELMCQZ-XCBNKYQSSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298842 SCANS=13801 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016298844 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(5-11(18)19)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=PQGRBCLKMPIFDG-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298844 SCANS=13802 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298846 PEPMASS=247.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_glycine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(2)3-8(14)12-7(5-13)10(17)11-4-9(15)16/h6-7,13H,3-5H2,1-2H3,(H,11,17)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=OGLSJZUEFSFFCR-ZETCQYMHSA-N PUBMED=AP_189.mzML:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298846 SCANS=13803 50.788189 953.640015 51.604172 1075.589966 51.64193 917.900024 53.793251 975.75 54.684559 1203.099976 55.05508 3847.820068 61.878151 1193.400024 64.107643 1020.780029 72.081612 12158.889648 98.060577 12835.339844 98.604347 1226.810059 99.501457 1237.790039 100.112663 6870.589844 116.070953 52042.5 124.086563 1618.579956 131.049347 8421.469727 144.102036 190578.4375 172.096725 5892.040039 188.107178 16083.259766 198.733582 1444.02002 209.136475 1421.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016298848 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-cysteine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5S/c1-6(14)3-4-9(15)13-8(5-19)10(16)12-7(2)11(17)18/h7-8,19H,3-5H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=DFNNJAHVALXCNP-YUMQZZPRSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298848 SCANS=13804 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016298850 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)20-15(17(23)19-12(3)18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=GMGUSXUAPVGLJU-LBBQAWJBSA-N PUBMED=AP_189.mzML:scan:1933 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298850 SCANS=13805 51.16127 1466.119995 57.000221 1482.199951 58.191761 1455.51001 58.587132 1860.810059 68.148453 1537.150024 70.091766 1574.540039 77.039673 1842.660034 86.097076 124630.617188 91.054909 10449.129883 93.070541 19353.320312 101.036636 1838.849976 102.055351 10181.980469 103.054749 61062.269531 103.150742 1756.319946 103.739471 1677.02002 105.070297 27251.390625 118.065613 6022.660156 119.07325 72933.507812 119.085876 3688.290039 120.081062 845665.125 128.049622 5891.660156 129.070023 4126.77002 131.085602 48057.5 132.10199 22304.160156 132.670929 1828.160034 146.060074 120616.007812 148.112091 317141.5 158.117493 54830.089844 160.123779 2196.709961 164.07048 49683.449219 166.087769 2224.27002 191.081192 6504.709961 192.101868 1523038.375 220.096741 44019.101562 259.14325 6702.910156 287.131592 2042.560059 305.184845 2121.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016298852 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)20-15(17(23)19-12(3)18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=GMGUSXUAPVGLJU-LBBQAWJBSA-N PUBMED=AP_189.mzML:scan:1869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298852 SCANS=13806 53.371948 1356.030029 58.12748 1594.630005 69.070633 4354.290039 86.097076 102725.023438 91.055 6675.540039 93.070312 7675.859863 95.850441 2150.459961 100.834579 1693.089966 103.054718 24774.630859 105.070374 8106.299805 113.88575 1652.420044 119.073273 30136.609375 119.631813 2139.560059 120.081047 398341.3125 129.229111 1554.459961 131.085571 21623.160156 132.102097 15161.540039 146.048599 3697.26001 146.060089 53798.960938 146.071396 3726.709961 148.112091 139511.9375 158.117737 1604.01001 164.070465 23005.660156 180.121353 1701.630005 191.081131 2465.73999 192.101868 674580.5625 220.096649 20529.199219 224.63768 1675.48999 259.143646 4117.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016298854 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14-/m0/s1 INCHIAUX=USFOCSCVLYKCFW-NVFZZLLCSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298854 SCANS=13807 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016298856 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-isoleucine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(29(35)36)23-27(34)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=NTRYJBXHJVFDQK-ZXFPNEFBSA-N PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298856 SCANS=13808 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016298858 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H30N2O5/c1-5-13(4)18(22-17(24)10-12(2)3)19(25)21-16(20(26)27)11-14-6-8-15(23)9-7-14/h6-9,12-13,16,18,23H,5,10-11H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t13-,16-,18-/m0/s1 INCHIAUX=UUUUEFZOZOEKIA-OWQGQXMQSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298858 SCANS=13809 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016298859 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-10(5-9-6-15-8-16-9)13(21)18-11(7-19)14(22)23/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11-/m0/s1 INCHIAUX=FLYAPPAIBJCVMY-SEUFLZDSSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298859 SCANS=13810 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016298861 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)12-7(4-13)9(15)11-6(3)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=BBMAUZSHFFSPGG-BQBZGAKWSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298861 SCANS=13811 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016298864 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298864 SCANS=13812 53.574581 1011.630005 55.055069 5696.350098 72.081581 27972.019531 90.977257 17048.960938 98.060692 14821.929688 100.112679 7038.970215 103.441353 1409.079956 116.070923 68175.648438 118.086273 2394.469971 124.630089 1306.599976 131.278 1561.150024 131.421494 1573.709961 144.101959 235511.890625 172.096771 16269.419922 220.934784 5710.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016298866 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O6/c1-9(2)15(22)18-13(8-11-4-6-12(21)7-5-11)16(23)19-14(10(3)20)17(24)25/h4-7,10,13-14,20-21H,1,8H2,2-3H3,(H,18,22)(H,19,23)(H,24,25)/t10-,13+,14+/m1/s1 INCHIAUX=WIHZABTWUJYQBL-SWHYSGLUSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298866 SCANS=13813 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016298868 PEPMASS=573.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C33H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-29(33(40)41)26-31(37)35-28(32(38)39)25-27-22-19-18-20-23-27/h9-10,18-20,22-23,28-29H,2-8,11-17,21,24-26H2,1H3,(H,34,36)(H,35,37)(H,38,39)(H,40,41)/p-1/b10-9-/t28-,29-/m0/s1 INCHIAUX=GBWAKEIEWQQBNI-ZZMAAMMKSA-M PUBMED=AP_189.mzML:scan:3079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298868 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298868 SCANS=13814 54.979912 1651.890015 81.070633 2529.939941 81.147522 1605.890015 93.070511 2409.219971 105.070328 2743.899902 107.086243 3020.850098 107.994598 1780.839966 119.085953 3001.97998 119.405434 2122.139893 120.081131 34726.519531 131.085541 3191.530029 133.101654 3374.449951 134.748688 1903.550049 135.116333 3335.01001 143.085678 3860.330078 145.101486 2622.51001 157.101898 3192.860107 159.116882 5558.47998 166.073227 4241.910156 166.086288 44852.96875 171.116623 3858.75 183.117142 3546.820068 185.132889 3858.800049 186.956299 2370.580078 199.148117 5045.129883 209.132477 12816.450195 211.149139 2544.719971 213.163513 5280.120117 222.064758 1997.400024 223.148819 2216.280029 227.143524 9798.730469 227.178574 2871.639893 229.157898 2607.030029 237.164444 2283.929932 241.196259 3242.850098 248.128021 5356.950195 261.418121 2376.149902 265.199188 2000.430054 319.241119 15257.799805 337.252838 37592.589844 459.887238 2166.48999 485.653137 2310.73999 502.331512 64931.75 520.340027 9812.55957 597.239441 2084.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016298870 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(22)18-10-15(21)19-14(17(23)24)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=UDMJNRNOWKLIEJ-IAXJKZSUSA-N PUBMED=AP_189.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298870 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298870 SCANS=13815 51.4515 1199.599976 57.052151 1153.680054 58.46542 1142.339966 60.46825 1265.869995 72.081818 5258.209961 78.750526 1468.76001 87.829887 1323.73999 98.288567 1436.75 103.054832 3602.26001 105.070183 1471.23999 117.183868 1250.209961 119.073502 2266.070068 120.08107 65266.179688 131.085754 2896.419922 146.060104 9513.570312 148.112183 23658.630859 148.123398 2016.579956 159.507263 1347.829956 164.071442 3362.830078 192.101868 121983.5 220.097733 4504.850098 246.396149 1659.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298872 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(22)18-10-15(21)19-14(17(23)24)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=UDMJNRNOWKLIEJ-IAXJKZSUSA-N PUBMED=AP_189.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298872 SCANS=13816 50.757931 1184.300049 53.72023 1175.77002 59.620468 1306.160034 71.448303 1325.630005 74.501373 1137.290039 77.025124 1129.150024 77.329308 1145.079956 91.422302 1316.98999 93.988319 1560.099976 100.075974 7105.740234 101.060013 5362.580078 103.054649 3830.330078 117.862808 1409.790039 118.086647 12890.709961 119.072746 2412.100098 120.081093 42543.441406 131.086136 2887.040039 133.082382 1337.689941 134.762238 1294.670044 134.990952 1405.569946 146.060226 4745.910156 148.112396 15174.419922 164.070709 2037.810059 192.101883 73145.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016298874 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-proline (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=OVTVHEXOMGMSRN-ZJUUUORDSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298874 SCANS=13817 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298876 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298876 SCANS=13818 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298878 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298878 SCANS=13819 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298880 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298880 SCANS=13820 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298882 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)15-9(6-16)12(20)14-8(13(21)22)5-10(17)18/h7-9,16H,3-6H2,1-2H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=GAXDPOJTMPORSX-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298882 SCANS=13821 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298884 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-valine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O5/c1-5-13(4)10-17(24)21-16(11-14-6-8-15(23)9-7-14)19(25)22-18(12(2)3)20(26)27/h6-9,12-13,16,18,23H,5,10-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t13?,16-,18-/m0/s1 INCHIAUX=QIYKEJALSLFMHN-DLJHKNHVSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298884 SCANS=13822 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016298886 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298886 SCANS=13823 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298888 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298888 SCANS=13824 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016298890 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298890 SCANS=13825 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016298892 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-13(8-11-3-5-12(22)6-4-11)16(24)19-14(9-20)17(25)26/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=CJXZOCHAHUFNQS-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298892 SCANS=13826 69.864433 1578.72998 80.117668 1412.969971 84.045052 7385.399902 89.346008 1453.170044 92.024551 1443.380005 93.0709 3386.159912 102.055389 4479.97998 103.054588 8168.149902 105.070419 3079.73999 118.874283 1298.780029 119.073151 8992.459961 120.081093 122098.65625 120.327026 1467.650024 120.884567 1767.170044 126.506371 1417.280029 127.87059 1355.099976 128.07106 6729.600098 130.0504 6509.319824 131.085861 8683.419922 135.829407 1424.459961 146.06015 16665.660156 148.060257 9106.290039 148.112152 39842.730469 156.066299 3238.129883 160.806702 1540.719971 164.070084 7792.910156 174.07605 3914.699951 178.278503 1583.050049 191.069611 1476.949951 192.101913 158959.453125 220.09729 2985.850098 303.138245 1759.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298894 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(12-9(16)6(3)13)10(17)11-4-7(14)15/h5,8H,4H2,1-3H3,(H,11,17)(H,12,16)(H,14,15)/t8-/m0/s1 INCHIAUX=PXBHEHLUNDFGEN-QMMMGPOBSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298894 SCANS=13827 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016298896 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(28(34)35)23-27(33)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,34,35)(H,36,37)/p-1/b10-9-/t24-,25-/m0/s1 INCHIAUX=HFLKDUIEQLKAIY-PLKMIOEASA-M PUBMED=AP_189.mzML:scan:2718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298896 SCANS=13828 51.9561 1642.939941 66.413612 1437.609985 69.186852 1635.300049 70.066063 4963.209961 110.628342 1696.060059 116.070831 21226.769531 145.116852 1709.0 146.22612 2189.699951 164.531799 2016.160034 198.113159 5455.930176 209.132095 3312.300049 213.165009 4066.620117 227.14389 2444.570068 227.17984 2810.98999 261.314697 2075.52002 319.2435 3406.0 337.254028 7226.890137 452.315063 45390.429688 470.32605 15258.040039 488.337799 7129.200195 506.348145 2728.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298898 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-cysteine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O5S/c1-5(2)9(15)12-7(4-19)10(16)13-8(6(3)14)11(17)18/h6-8,14,19H,1,4H2,2-3H3,(H,12,15)(H,13,16)(H,17,18)/t6-,7+,8+/m1/s1 INCHIAUX=CTIDJBFVWLPQQR-CSMHCCOUSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298898 SCANS=13829 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016298900 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(18)15-8(12(19)20)5-10(17)14-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=VIHPKBNPONVOFR-NPPUSCPJSA-M PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298900 SCANS=13830 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298902 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(16-10(17)5-6-23-3)13(20)15-9(14(21)22)7-11(18)19/h8-9,12H,4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9+,12-/m1/s1 INCHIAUX=XZKGDVFOANPGEZ-VDDIYKPWSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298902 SCANS=13831 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298904 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartate_L-proline (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)31-25(24-28(34)35)29(36)32-23-20-21-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,34,35)(H,37,38)/p-1/t25-,26-/m0/s1 INCHIAUX=HCQZFZCHWYSYJV-UIOOFZCWSA-M PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298904 SCANS=13832 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016298906 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-leucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-8(2)6-9(13(19)20)16-12(18)7-10(14(21)22)15-11(17)4-5-23-3/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t9-,10-/m0/s1 INCHIAUX=MWZCARGJIPZAAT-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298906 SCANS=13833 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298908 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298908 SCANS=13834 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298910 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298910 SCANS=13835 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298912 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298912 SCANS=13836 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298914 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O5/c1-5(2)9(15)13-8(7(4)14)10(16)12-6(3)11(17)18/h6-8,14H,1H2,2-4H3,(H,12,16)(H,13,15)(H,17,18)/t6-,7+,8-/m0/s1 INCHIAUX=DQWMEAVPCSYVBA-RNJXMRFFSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298914 SCANS=13837 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016298916 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(28(34)35)23-27(33)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,34,35)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=HFLKDUIEQLKAIY-PLKMIOEASA-N PUBMED=AP_189.mzML:scan:2718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298916 SCANS=13838 51.9561 1642.939941 66.413612 1437.609985 69.186852 1635.300049 70.066063 4963.209961 110.628342 1696.060059 116.070831 21226.769531 145.116852 1709.0 146.22612 2189.699951 164.531799 2016.160034 198.113159 5455.930176 209.132095 3312.300049 213.165009 4066.620117 227.14389 2444.570068 227.17984 2810.98999 261.314697 2075.52002 319.2435 3406.0 337.254028 7226.890137 452.315063 45390.429688 470.32605 15258.040039 488.337799 7129.200195 506.348145 2728.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298918 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298918 SCANS=13839 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298920 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298920 SCANS=13840 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298922 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298922 SCANS=13841 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298924 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298924 SCANS=13842 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298926 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)12-7(4-13)9(15)11-6(3)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,7+/m0/s1 INCHIAUX=BBMAUZSHFFSPGG-NKWVEPMBSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298926 SCANS=13843 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016298928 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16+/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-ABUMPJRPSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298928 SCANS=13844 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016298930 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-glutamate (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-10(18)16-12(8(3)17)13(21)15-9(14(22)23)4-5-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-2/t8-,9+,12+/m1/s1 INCHIAUX=NPSYQVVAKKVFHI-PTRXPTGYSA-L PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298930 SCANS=13845 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016298932 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-12(2)8-18(25)22-17(11-24)19(26)23-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,21,24H,3,8-9,11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t12?,16-,17-/m0/s1 INCHIAUX=VRIFBZPHBBRXKS-XZNKJRRYSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298932 SCANS=13846 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016298934 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-alanine_L-glutamate (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C26H46N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(29)27-21(2)25(32)28-22(26(33)34)19-20-24(30)31/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)(H,33,34)/p-2/b11-10-/t21-,22-/m0/s1 INCHIAUX=ULZQLHOQNKUSTM-VJLWCUKXSA-L PUBMED=AP_189.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298934 SCANS=13847 50.78812 1348.050049 51.45052 1362.060059 69.063103 1516.329956 75.461746 1932.089966 76.040199 5824.0 81.070969 2260.72998 82.95417 1548.25 84.047653 1697.310059 91.743103 1514.930054 93.070572 1924.130005 94.606194 1938.01001 101.280357 1791.72998 105.070229 2950.47998 107.086182 4188.910156 119.086014 4359.180176 121.101471 2936.100098 130.338928 1754.670044 131.085129 2146.560059 133.101593 3945.689941 140.689545 1667.26001 143.085403 2502.419922 145.102097 4840.319824 157.102127 5872.75 158.08168 7323.790039 159.117279 3385.679932 171.117325 2660.139893 182.083939 1605.550049 183.117035 3327.159912 185.133026 5295.549805 192.562454 1934.670044 199.148941 6807.0 209.132736 11945.209961 211.148682 4720.850098 213.1651 5122.740234 215.180679 3029.040039 217.201859 1939.410034 220.868362 1877.719971 223.148697 2244.300049 225.164658 3206.350098 227.143265 9136.099609 227.180786 6316.75 241.196136 2026.439941 243.50325 1795.459961 255.74675 2200.550049 309.257843 2307.26001 318.20752 1917.390015 319.241364 13060.799805 321.982452 1909.459961 337.252167 29651.039062 412.284454 73442.507812 430.294586 17270.050781 448.302612 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00016298936 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-9(6-11(18)19)12(20)15-8(13(21)22)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=LXNWFXYNCTTWAQ-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298936 SCANS=13848 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016298938 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O6/c1-9(2)14(19-15(22)10(3)20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,23)(H,19,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JJLYGSULOYSQFI-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298938 SCANS=13849 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016298940 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-12(2)18(23-17(24)8-9-28-3)19(25)22-16(20(26)27)10-13-11-21-15-7-5-4-6-14(13)15/h4-7,11-12,16,18,21H,8-10H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)/t16-,18-/m0/s1 INCHIAUX=ASZWOKHHIIFGPF-WMZOPIPTSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298940 SCANS=13850 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016298942 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tryptophan_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(19(26)27)22-18(25)15(21-17(24)11(3)23)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=NGQZSGQLNNHELC-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298942 SCANS=13851 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016298944 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)15-9(13(21)22)6-11(18)14-8(12(19)20)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=NAYDJCHOMRVYBY-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298944 SCANS=13852 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016298946 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298946 SCANS=13853 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016298948 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298948 SCANS=13854 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016298950 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298950 SCANS=13855 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016298952 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H30N2O5/c1-12(2)9-16(21-18(24)10-13(3)4)19(25)22-17(20(26)27)11-14-5-7-15(23)8-6-14/h5-8,12-13,16-17,23H,9-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t16-,17-/m0/s1 INCHIAUX=COJGOEUAKUWKRA-IRXDYDNUSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298952 SCANS=13856 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016298954 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZCIAOLNZRJENOT-WFASDCNBSA-N PUBMED=AP_189.mzML:scan:1933 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298954 SCANS=13857 51.16127 1466.119995 57.000221 1482.199951 58.191761 1455.51001 58.587132 1860.810059 68.148453 1537.150024 70.091766 1574.540039 77.039673 1842.660034 86.097076 124630.617188 91.054909 10449.129883 93.070541 19353.320312 101.036636 1838.849976 102.055351 10181.980469 103.054749 61062.269531 103.150742 1756.319946 103.739471 1677.02002 105.070297 27251.390625 118.065613 6022.660156 119.07325 72933.507812 119.085876 3688.290039 120.081062 845665.125 128.049622 5891.660156 129.070023 4126.77002 131.085602 48057.5 132.10199 22304.160156 132.670929 1828.160034 146.060074 120616.007812 148.112091 317141.5 158.117493 54830.089844 160.123779 2196.709961 164.07048 49683.449219 166.087769 2224.27002 191.081192 6504.709961 192.101868 1523038.375 220.096741 44019.101562 259.14325 6702.910156 287.131592 2042.560059 305.184845 2121.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016298956 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZCIAOLNZRJENOT-WFASDCNBSA-N PUBMED=AP_189.mzML:scan:1869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298956 SCANS=13858 53.371948 1356.030029 58.12748 1594.630005 69.070633 4354.290039 86.097076 102725.023438 91.055 6675.540039 93.070312 7675.859863 95.850441 2150.459961 100.834579 1693.089966 103.054718 24774.630859 105.070374 8106.299805 113.88575 1652.420044 119.073273 30136.609375 119.631813 2139.560059 120.081047 398341.3125 129.229111 1554.459961 131.085571 21623.160156 132.102097 15161.540039 146.048599 3697.26001 146.060089 53798.960938 146.071396 3726.709961 148.112091 139511.9375 158.117737 1604.01001 164.070465 23005.660156 180.121353 1701.630005 191.081131 2465.73999 192.101868 674580.5625 220.096649 20529.199219 224.63768 1675.48999 259.143646 4117.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016298958 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-glutamate_L-serine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-2-3-4-10(17)14-8(5-6-11(18)19)12(20)15-9(7-16)13(21)22/h2,8-9,16H,1,3-7H2,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=YIOCMIKRKGSJKQ-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298958 SCANS=13859 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016298960 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S/c1-2-3-4-9(15)12-7(5-14)10(16)13-8(6-19)11(17)18/h2,7-8,14,19H,1,3-6H2,(H,12,15)(H,13,16)(H,17,18)/t7-,8+/m1/s1 INCHIAUX=QTLRFONKONCURB-SFYZADRCSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298960 SCANS=13860 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016298962 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)13(23)20(15(17)18)7-4-6-10(16)12(22)19-11(8-21)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H3,17,18)(H,19,22)(H,24,25)/t9?,10-,11-/m0/s1 INCHIAUX=WWYKLZPTFFXRFZ-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298962 SCANS=13861 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016298964 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)19-12(3)17(23)20-15(18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=RMPPRMPPAUSLEC-LBBQAWJBSA-N PUBMED=AP_189.mzML:scan:1933 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298964 SCANS=13862 51.16127 1466.119995 57.000221 1482.199951 58.191761 1455.51001 58.587132 1860.810059 68.148453 1537.150024 70.091766 1574.540039 77.039673 1842.660034 86.097076 124630.617188 91.054909 10449.129883 93.070541 19353.320312 101.036636 1838.849976 102.055351 10181.980469 103.054749 61062.269531 103.150742 1756.319946 103.739471 1677.02002 105.070297 27251.390625 118.065613 6022.660156 119.07325 72933.507812 119.085876 3688.290039 120.081062 845665.125 128.049622 5891.660156 129.070023 4126.77002 131.085602 48057.5 132.10199 22304.160156 132.670929 1828.160034 146.060074 120616.007812 148.112091 317141.5 158.117493 54830.089844 160.123779 2196.709961 164.07048 49683.449219 166.087769 2224.27002 191.081192 6504.709961 192.101868 1523038.375 220.096741 44019.101562 259.14325 6702.910156 287.131592 2042.560059 305.184845 2121.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016298966 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)19-12(3)17(23)20-15(18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=RMPPRMPPAUSLEC-LBBQAWJBSA-N PUBMED=AP_189.mzML:scan:1869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298966 SCANS=13863 53.371948 1356.030029 58.12748 1594.630005 69.070633 4354.290039 86.097076 102725.023438 91.055 6675.540039 93.070312 7675.859863 95.850441 2150.459961 100.834579 1693.089966 103.054718 24774.630859 105.070374 8106.299805 113.88575 1652.420044 119.073273 30136.609375 119.631813 2139.560059 120.081047 398341.3125 129.229111 1554.459961 131.085571 21623.160156 132.102097 15161.540039 146.048599 3697.26001 146.060089 53798.960938 146.071396 3726.709961 148.112091 139511.9375 158.117737 1604.01001 164.070465 23005.660156 180.121353 1701.630005 191.081131 2465.73999 192.101868 674580.5625 220.096649 20529.199219 224.63768 1675.48999 259.143646 4117.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016298967 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298967 SCANS=13864 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016298970 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298970 SCANS=13865 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016298972 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298972 SCANS=13866 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016298973 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(12(19)20)6-11(18)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=PANQYRWHFICSEQ-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298973 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298973 SCANS=13867 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016298975 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)14-9(6-20)11(17)13-8(5-15)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=SQZVUFPQQFQUGP-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298975 SCANS=13868 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016298978 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)14-9(6-20)11(17)13-8(5-15)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=SQZVUFPQQFQUGP-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298978 SCANS=13869 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016298980 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=VZUIYHVPODNAGB-WFASDCNBSA-N PUBMED=AP_189.mzML:scan:1933 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298980 SCANS=13870 51.16127 1466.119995 57.000221 1482.199951 58.191761 1455.51001 58.587132 1860.810059 68.148453 1537.150024 70.091766 1574.540039 77.039673 1842.660034 86.097076 124630.617188 91.054909 10449.129883 93.070541 19353.320312 101.036636 1838.849976 102.055351 10181.980469 103.054749 61062.269531 103.150742 1756.319946 103.739471 1677.02002 105.070297 27251.390625 118.065613 6022.660156 119.07325 72933.507812 119.085876 3688.290039 120.081062 845665.125 128.049622 5891.660156 129.070023 4126.77002 131.085602 48057.5 132.10199 22304.160156 132.670929 1828.160034 146.060074 120616.007812 148.112091 317141.5 158.117493 54830.089844 160.123779 2196.709961 164.07048 49683.449219 166.087769 2224.27002 191.081192 6504.709961 192.101868 1523038.375 220.096741 44019.101562 259.14325 6702.910156 287.131592 2042.560059 305.184845 2121.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016298982 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=VZUIYHVPODNAGB-WFASDCNBSA-N PUBMED=AP_189.mzML:scan:1869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298982 SCANS=13871 53.371948 1356.030029 58.12748 1594.630005 69.070633 4354.290039 86.097076 102725.023438 91.055 6675.540039 93.070312 7675.859863 95.850441 2150.459961 100.834579 1693.089966 103.054718 24774.630859 105.070374 8106.299805 113.88575 1652.420044 119.073273 30136.609375 119.631813 2139.560059 120.081047 398341.3125 129.229111 1554.459961 131.085571 21623.160156 132.102097 15161.540039 146.048599 3697.26001 146.060089 53798.960938 146.071396 3726.709961 148.112091 139511.9375 158.117737 1604.01001 164.070465 23005.660156 180.121353 1701.630005 191.081131 2465.73999 192.101868 674580.5625 220.096649 20529.199219 224.63768 1675.48999 259.143646 4117.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016298984 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_189.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298984 SCANS=13872 56.003071 1210.680054 61.011608 9989.080078 61.037182 1477.02002 62.49947 1452.25 63.7239 1192.829956 75.762306 1243.160034 80.68689 1192.72998 91.054779 2813.330078 93.070686 3997.0 103.054466 8917.780273 105.070557 4142.470215 116.034103 3187.719971 119.073067 10816.589844 120.081078 124191.867188 128.070709 16929.130859 131.085968 8117.459961 146.060104 20877.0 148.112228 48119.449219 164.070541 8434.980469 176.073975 23020.429688 188.054306 1759.23999 192.101913 179756.375 207.064468 1786.060059 213.623367 1412.359985 217.589142 1412.01001 220.097733 2026.0 247.095184 1445.170044 261.086731 2023.910034 264.081207 1545.780029 307.128174 12345.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016298986 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-8(2)13(19-12(21)4-9(3)20)14(22)18-11(15(23)24)5-10-6-16-7-17-10/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,13-/m0/s1 INCHIAUX=OAVZKGBSGOAIKU-PAJVWHMTSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298986 SCANS=13873 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016298988 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-aspartic acid (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)27-21-24(30)28-22(26(33)34)20-25(31)32/h9-10,22H,2-8,11-21H2,1H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/b10-9-/t22-/m0/s1 INCHIAUX=BPDNBWRIMSMAIJ-DYYZXQNHSA-N PUBMED=AP_189.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298988 SCANS=13874 50.78812 1348.050049 51.45052 1362.060059 69.063103 1516.329956 75.461746 1932.089966 76.040199 5824.0 81.070969 2260.72998 82.95417 1548.25 84.047653 1697.310059 91.743103 1514.930054 93.070572 1924.130005 94.606194 1938.01001 101.280357 1791.72998 105.070229 2950.47998 107.086182 4188.910156 119.086014 4359.180176 121.101471 2936.100098 130.338928 1754.670044 131.085129 2146.560059 133.101593 3945.689941 140.689545 1667.26001 143.085403 2502.419922 145.102097 4840.319824 157.102127 5872.75 158.08168 7323.790039 159.117279 3385.679932 171.117325 2660.139893 182.083939 1605.550049 183.117035 3327.159912 185.133026 5295.549805 192.562454 1934.670044 199.148941 6807.0 209.132736 11945.209961 211.148682 4720.850098 213.1651 5122.740234 215.180679 3029.040039 217.201859 1939.410034 220.868362 1877.719971 223.148697 2244.300049 225.164658 3206.350098 227.143265 9136.099609 227.180786 6316.75 241.196136 2026.439941 243.50325 1795.459961 255.74675 2200.550049 309.257843 2307.26001 318.20752 1917.390015 319.241364 13060.799805 321.982452 1909.459961 337.252167 29651.039062 412.284454 73442.507812 430.294586 17270.050781 448.302612 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00016298990 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298990 SCANS=13875 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016298992 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298992 SCANS=13876 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016298994 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298994 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298994 SCANS=13877 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016298996 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298996 SCANS=13878 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016298998 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-tryptophan (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-JKSUJKDBSA-N PUBMED=AP_189.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016298998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016298998 SCANS=13879 51.41481 1273.449951 52.35413 1250.51001 55.054939 1324.839966 56.026459 1306.140015 72.081459 5886.419922 85.313988 1331.359985 85.736343 1302.02002 98.0606 3871.199951 100.112473 2321.73999 107.691757 1587.26001 116.0709 18946.070312 116.246361 1396.790039 132.080688 3280.169922 144.10199 50765.691406 144.454483 1350.640015 146.060333 8107.169922 159.091766 22154.970703 188.070618 23677.169922 205.097473 6377.290039 281.153992 1473.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016299000 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-threonine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-6(2)11(18)14-8(12(19)20)4-5-9(17)15-10(7(3)16)13(21)22/h7-8,10,16H,1,4-5H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/p-1/t7-,8+,10+/m1/s1 INCHIAUX=ZCQNIJANGREAMQ-WEDXCCLWSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299000 SCANS=13880 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299001 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299001 SCANS=13881 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299003 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299003 SCANS=13882 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016299005 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299005 SCANS=13883 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016299007 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299007 SCANS=13884 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299009 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299009 SCANS=13885 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299011 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299011 SCANS=13886 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299013 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299013 SCANS=13887 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299015 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299015 SCANS=13888 69.864433 1578.72998 80.117668 1412.969971 84.045052 7385.399902 89.346008 1453.170044 92.024551 1443.380005 93.0709 3386.159912 102.055389 4479.97998 103.054588 8168.149902 105.070419 3079.73999 118.874283 1298.780029 119.073151 8992.459961 120.081093 122098.65625 120.327026 1467.650024 120.884567 1767.170044 126.506371 1417.280029 127.87059 1355.099976 128.07106 6729.600098 130.0504 6509.319824 131.085861 8683.419922 135.829407 1424.459961 146.06015 16665.660156 148.060257 9106.290039 148.112152 39842.730469 156.066299 3238.129883 160.806702 1540.719971 164.070084 7792.910156 174.07605 3914.699951 178.278503 1583.050049 191.069611 1476.949951 192.101913 158959.453125 220.09729 2985.850098 303.138245 1759.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299017 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-glutamate_L-valine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(14(22)23)16-10(18)5-4-9(13(20)21)15-11(19)6-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8?,9-,12-/m0/s1 INCHIAUX=XHGGXEYRRTVWCO-XSSOSWMYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299017 SCANS=13889 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299019 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299019 SCANS=13890 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299021 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299021 SCANS=13891 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299023 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299023 SCANS=13892 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299025 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299025 SCANS=13893 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299027 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-2-3-4-7-12(18)16-8-5-6-11(16)13(19)15-10(9-17)14(20)21/h10-11,17H,2-9H2,1H3,(H,15,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=OELBJGNERWSIJX-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299027 SCANS=13894 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299029 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tryptophan_L-aspartic acid (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C19H23N3O7/c1-10(23)6-16(24)21-14(18(27)22-15(19(28)29)8-17(25)26)7-11-9-20-13-5-3-2-4-12(11)13/h2-5,9-10,14-15,20,23H,6-8H2,1H3,(H,21,24)(H,22,27)(H,25,26)(H,28,29)/t10?,14-,15-/m0/s1 INCHIAUX=GWDIHPYGOCHSDE-YSYSQYOCSA-N PUBMED=AP_189.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299029 SCANS=13895 59.456089 1423.319946 68.405884 1572.569946 77.473518 1555.839966 80.064789 1670.079956 84.045059 2196.469971 85.504837 1818.660034 102.055298 2318.909912 117.057457 1677.400024 121.785027 1676.339966 129.104095 1433.890015 130.065292 19913.740234 132.080887 33407.988281 142.065048 4620.740234 144.079987 3880.590088 148.060699 3232.25 157.076538 1992.680054 158.08371 10921.179688 159.09166 39435.898438 160.075714 5535.669922 167.060959 2311.080078 170.059631 10167.469727 185.070908 59774.671875 202.073212 2194.419922 203.081543 14199.969727 229.56842 1877.959961 231.112732 140238.125 259.108093 11775.080078 317.113312 2017.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299032 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-aspartic acid (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(22-24(2)3)29(36)32-26(30(37)38)23-28(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=KARSTBAGEKSQTQ-MRMKNCAQSA-N PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299032 SCANS=13896 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016299034 PEPMASS=293.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m1/s1 INCHIAUX=DZINWGLRPXDWIR-BRFYHDHCSA-N PUBMED=AP_189.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299034 SCANS=13897 53.234482 1035.569946 54.151588 1027.170044 58.995731 1233.900024 63.35194 1105.75 65.1371 1229.890015 74.006668 6418.990234 76.022263 2427.639893 80.742043 1165.390015 81.693573 1319.900024 81.747841 1295.469971 102.001228 8666.009766 102.037727 3895.52002 107.071297 1216.829956 130.065277 15846.980469 132.044418 8768.230469 146.027023 27046.039062 147.058517 3258.209961 148.043182 7600.069824 157.076218 6776.029785 158.060043 15792.339844 160.133636 3162.969971 173.070847 2780.570068 174.022278 3617.830078 175.086823 15643.990234 201.066299 7342.700195 203.081985 2737.969971 220.063919 43269.378906 247.108047 4900.680176 275.10141 2420.75 305.276337 1571.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299036 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m1/s1 INCHIAUX=DZINWGLRPXDWIR-BRFYHDHCSA-N PUBMED=AP_189.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299036 SCANS=13898 55.055168 1158.0 58.995789 2597.320068 71.073708 1320.189941 72.078117 1850.170044 72.081627 21540.439453 74.00663 2097.830078 76.022331 13489.780273 88.595329 1234.380005 94.066368 1341.069946 102.001167 3741.27002 107.301109 1383.560059 113.042198 5273.100098 118.086952 8486.450195 118.3498 1169.01001 130.065109 6466.660156 132.044571 2456.47998 142.049973 1734.849976 144.10231 2426.100098 148.04274 52511.660156 158.059845 11620.30957 173.072098 1488.380005 175.086777 8389.910156 176.037888 4342.299805 177.688202 1443.829956 191.01088 1556.939941 201.06723 3885.030029 202.089493 7754.950195 230.084259 2397.649902 247.110245 4564.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016299038 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_189.mzML:scan:2005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299038 SCANS=13899 54.678429 1170.26001 67.031303 1331.25 89.039268 2091.649902 116.049744 2657.580078 118.065247 2845.879883 119.135483 1736.52002 121.504433 1306.530029 124.934052 1297.060059 128.953064 2830.560059 132.495895 1404.949951 132.814835 1362.150024 134.060303 3863.300049 142.17366 1373.579956 144.04451 44272.589844 162.054886 6192.419922 187.424515 1597.459961 188.034241 145578.3125 216.065475 52835.550781 340.432037 1520.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016299040 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-AWAZDUCLSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299040 SCANS=13900 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299042 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)11-5-9(15)12-7(6-13)10(16)17/h3-4,7,13H,2,5-6H2,1H3,(H,11,14)(H,12,15)(H,16,17)/b4-3+/t7-/m0/s1 INCHIAUX=JMCGCTZEKRIISI-SDLBARTOSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299042 SCANS=13901 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016299044 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-isoleucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)CCOC)C(=O)[O-])C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(14(21)22)16-11(18)7-9(13(19)20)15-10(17)5-6-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-1/t8-,9-,12-/m0/s1 INCHIAUX=CJOOFEQTSWWFTK-AUTRQRHGSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299044 SCANS=13902 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299046 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299046 SCANS=13903 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299048 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299048 SCANS=13904 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299050 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299050 SCANS=13905 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016299052 PEPMASS=341.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-methionine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)18-10-6-7-13(18)15(20)17-12(16(21)22)9-11-23-2/h1,12-13H,4-11H2,2H3,(H,17,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=RHOGOAFUKYYEEH-STQMWFEESA-N PUBMED=AP_189.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299052 SCANS=13906 50.50248 1226.47998 56.0504 2328.330078 61.011559 13881.919922 90.977211 2387.75 93.070236 1645.76001 101.09156 1384.300049 121.065117 38035.53125 128.070709 23338.560547 131.483963 1549.050049 132.568878 1606.670044 133.767776 1387.959961 138.091278 9204.580078 146.081116 2205.02002 173.092041 6320.370117 175.745071 1637.780029 176.058487 1771.689941 176.07399 34962.21875 204.956985 2160.280029 209.040054 1451.300049 247.107727 2196.73999 293.149628 9744.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016299054 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(16-10(18)5-8(3)17)13(21)15-9(14(22)23)6-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7-,8?,9+,12-/m1/s1 INCHIAUX=LOTFQCXYJFQALQ-UXSTWLAOSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299054 SCANS=13907 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299056 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14+/m0/s1 INCHIAUX=USFOCSCVLYKCFW-PUWCWTCHSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299056 SCANS=13908 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016299058 PEPMASS=307.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O4/c1-11(2)8-14(19)17-10-15(20)18-13(16(21)22)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=FFQPKRAENOWZPH-ZDUSSCGKSA-N PUBMED=AP_189.mzML:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299058 SCANS=13909 57.617939 1054.5 70.065987 13036.459961 93.070053 1596.01001 98.096786 8161.009766 114.055367 4226.589844 121.065071 32390.339844 142.086349 67894.796875 195.742142 1703.150024 215.333817 1475.930054 261.123322 15706.219727 271.28656 1350.780029 307.162079 2875.899902 END IONS BEGIN IONS TITLE=CCMSLIB00016299060 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-tryptophan (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O7/c1-10(23)6-16(24)21-14(8-17(25)26)18(27)22-15(19(28)29)7-11-9-20-13-5-3-2-4-12(11)13/h2-5,9-10,14-15,20,23H,6-8H2,1H3,(H,21,24)(H,22,27)(H,25,26)(H,28,29)/t10?,14-,15-/m0/s1 INCHIAUX=FHNZTDXJZAAIJV-YSYSQYOCSA-N PUBMED=AP_189.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299060 SCANS=13910 59.456089 1423.319946 68.405884 1572.569946 77.473518 1555.839966 80.064789 1670.079956 84.045059 2196.469971 85.504837 1818.660034 102.055298 2318.909912 117.057457 1677.400024 121.785027 1676.339966 129.104095 1433.890015 130.065292 19913.740234 132.080887 33407.988281 142.065048 4620.740234 144.079987 3880.590088 148.060699 3232.25 157.076538 1992.680054 158.08371 10921.179688 159.09166 39435.898438 160.075714 5535.669922 167.060959 2311.080078 170.059631 10167.469727 185.070908 59774.671875 202.073212 2194.419922 203.081543 14199.969727 229.56842 1877.959961 231.112732 140238.125 259.108093 11775.080078 317.113312 2017.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299062 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CCSC)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)15-9(13(20)21)7-11(17)14-8(12(18)19)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/p-1/t8-,9-/m0/s1 INCHIAUX=AWSXBEPTSHMZLV-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299062 SCANS=13911 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299064 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-11(19)15-9(13(20)21)4-5-10(18)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=JMJPMFLVEYMMKB-PTRXPTGYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299064 SCANS=13912 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299067 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(7-11(19)20)13(21)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=WFGPWAMLWBHEIX-PTRXPTGYSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299067 SCANS=13913 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299068 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=CYESDESMFKLRMN-LSDHHAIUSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299068 SCANS=13914 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016299070 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=CYESDESMFKLRMN-LSDHHAIUSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299070 SCANS=13915 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016299072 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-9(2)12(19-11(21)6-8-25-3)13(22)20-15(17)18-7-4-5-10(16)14(23)24/h9-10,12H,4-8,16H2,1-3H3,(H,19,21)(H,23,24)(H3,17,18,20,22)/t10-,12-/m0/s1 INCHIAUX=YDWZSJZUSXYBFJ-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299072 SCANS=13916 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299074 PEPMASS=396.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H33N3O5/c1-2-3-4-5-6-7-8-9-12-18(25)22-15(14-17(21)24)19(26)23-13-10-11-16(23)20(27)28/h2,15-16H,1,3-14H2,(H2,21,24)(H,22,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=MIGYRLRFUHYUSF-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299074 SCANS=13917 52.84201 1454.01001 54.551769 1298.800049 56.407982 1274.719971 69.070717 1677.189941 76.264587 1564.310059 82.722961 1370.349976 86.097031 17061.130859 102.000847 2351.23999 116.062714 1588.030029 120.081093 34892.988281 146.027267 4432.149902 146.060364 5995.160156 148.042847 2775.189941 148.112488 14553.209961 154.562088 1630.130005 158.117783 5676.370117 192.101913 88034.789062 207.608841 1693.180054 220.063766 19050.050781 220.097076 6164.799805 233.892609 2004.920044 248.060394 2288.719971 266.90683 1620.920044 288.734558 1558.0 305.186646 1720.160034 316.037201 1673.5 351.189911 2400.350098 396.160828 2443.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016299076 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tryptophan_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)22-16(18(25)21-12(2)19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=LQFMXUCCWCSNJQ-LRDDRELGSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299076 SCANS=13918 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016299078 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tryptophan_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-12(2)18(20(26)27)23-19(25)16(22-17(24)8-9-28-3)10-13-11-21-15-7-5-4-6-14(13)15/h4-7,11-12,16,18,21H,8-10H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t16-,18-/m0/s1 INCHIAUX=CYVXEFILFNVRRK-WMZOPIPTSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299078 SCANS=13919 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016299080 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=QUAJJEKVOZXKRE-ASODMVGOSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299080 SCANS=13920 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016299082 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=QUAJJEKVOZXKRE-ASODMVGOSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299082 SCANS=13921 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299084 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)16-8-14(21)17-12(15(22)23)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,20)(H,17,21)(H,22,23)/t9?,12-/m0/s1 INCHIAUX=PCVNIPLUTWYCJS-ACGXKRRESA-N PUBMED=AP_189.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299084 SCANS=13922 56.003071 1210.680054 61.011608 9989.080078 61.037182 1477.02002 62.49947 1452.25 63.7239 1192.829956 75.762306 1243.160034 80.68689 1192.72998 91.054779 2813.330078 93.070686 3997.0 103.054466 8917.780273 105.070557 4142.470215 116.034103 3187.719971 119.073067 10816.589844 120.081078 124191.867188 128.070709 16929.130859 131.085968 8117.459961 146.060104 20877.0 148.112228 48119.449219 164.070541 8434.980469 176.073975 23020.429688 188.054306 1759.23999 192.101913 179756.375 207.064468 1786.060059 213.623367 1412.359985 217.589142 1412.01001 220.097733 2026.0 247.095184 1445.170044 261.086731 2023.910034 264.081207 1545.780029 307.128174 12345.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016299087 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(17)13-6-9(16)14-10(8(3)15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10+/m1/s1 INCHIAUX=WZHLMNDYSCJXMK-VWHDNNRLSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299087 SCANS=13923 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016299089 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PKQFSEAAESCZTD-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299089 SCANS=13924 68.611183 1445.48999 72.081497 6290.97998 76.485733 1617.140015 84.820633 1403.369995 111.955307 1591.030029 115.05455 4768.850098 117.057587 4604.899902 118.086189 2530.639893 119.819199 1551.920044 130.06517 36767.5 132.080826 89787.796875 142.065247 8621.299805 144.08107 15621.540039 145.099609 2126.120117 157.076248 7572.839844 158.083771 22702.730469 158.096359 2053.560059 159.091675 120911.179688 160.075302 9878.480469 160.111893 6351.200195 167.060394 4428.959961 169.075729 3713.350098 170.05983 21357.779297 170.096817 4081.47998 179.522354 1665.780029 181.601242 1798.400024 185.070953 150382.9375 187.085831 2051.47998 187.123169 4352.060059 202.073914 5598.790039 203.081497 40943.371094 216.064789 2213.149902 231.112701 419515.4375 242.451767 1739.959961 259.107483 50860.800781 287.13913 2929.25 END IONS BEGIN IONS TITLE=CCMSLIB00016299091 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PKQFSEAAESCZTD-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299091 SCANS=13925 51.41481 1273.449951 52.35413 1250.51001 55.054939 1324.839966 56.026459 1306.140015 72.081459 5886.419922 85.313988 1331.359985 85.736343 1302.02002 98.0606 3871.199951 100.112473 2321.73999 107.691757 1587.26001 116.0709 18946.070312 116.246361 1396.790039 132.080688 3280.169922 144.10199 50765.691406 144.454483 1350.640015 146.060333 8107.169922 159.091766 22154.970703 188.070618 23677.169922 205.097473 6377.290039 281.153992 1473.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016299093 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-3-6(2)9(16)12-7(5-13)10(17)11-4-8(14)15/h3,7,13H,4-5H2,1-2H3,(H,11,17)(H,12,16)(H,14,15)/b6-3+/t7-/m1/s1 INCHIAUX=WPHFJTSREVLOIS-XUTFHDRNSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299093 SCANS=13926 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016299095 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-leucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)[O-])C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)4-9(13(20)21)15-12(19)6-10(14(22)23)16-11(18)5-8(3)17/h7-10,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=PUWPZXVAERSBDP-AGROOBSYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299095 SCANS=13927 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299097 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)19-12(3)17(23)20-15(18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=QIFMMMQOWAMFTO-LBBQAWJBSA-N PUBMED=AP_189.mzML:scan:1933 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299097 SCANS=13928 51.16127 1466.119995 57.000221 1482.199951 58.191761 1455.51001 58.587132 1860.810059 68.148453 1537.150024 70.091766 1574.540039 77.039673 1842.660034 86.097076 124630.617188 91.054909 10449.129883 93.070541 19353.320312 101.036636 1838.849976 102.055351 10181.980469 103.054749 61062.269531 103.150742 1756.319946 103.739471 1677.02002 105.070297 27251.390625 118.065613 6022.660156 119.07325 72933.507812 119.085876 3688.290039 120.081062 845665.125 128.049622 5891.660156 129.070023 4126.77002 131.085602 48057.5 132.10199 22304.160156 132.670929 1828.160034 146.060074 120616.007812 148.112091 317141.5 158.117493 54830.089844 160.123779 2196.709961 164.07048 49683.449219 166.087769 2224.27002 191.081192 6504.709961 192.101868 1523038.375 220.096741 44019.101562 259.14325 6702.910156 287.131592 2042.560059 305.184845 2121.300049 END IONS BEGIN IONS TITLE=CCMSLIB00016299099 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)19-12(3)17(23)20-15(18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=QIFMMMQOWAMFTO-LBBQAWJBSA-N PUBMED=AP_189.mzML:scan:1869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299099 SCANS=13929 53.371948 1356.030029 58.12748 1594.630005 69.070633 4354.290039 86.097076 102725.023438 91.055 6675.540039 93.070312 7675.859863 95.850441 2150.459961 100.834579 1693.089966 103.054718 24774.630859 105.070374 8106.299805 113.88575 1652.420044 119.073273 30136.609375 119.631813 2139.560059 120.081047 398341.3125 129.229111 1554.459961 131.085571 21623.160156 132.102097 15161.540039 146.048599 3697.26001 146.060089 53798.960938 146.071396 3726.709961 148.112091 139511.9375 158.117737 1604.01001 164.070465 23005.660156 180.121353 1701.630005 191.081131 2465.73999 192.101868 674580.5625 220.096649 20529.199219 224.63768 1675.48999 259.143646 4117.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016299101 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H30N2O5/c1-5-13(4)18(22-17(24)10-12(2)3)19(25)21-16(20(26)27)11-14-6-8-15(23)9-7-14/h6-9,12-13,16,18,23H,5,10-11H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t13-,16+,18-/m1/s1 INCHIAUX=UUUUEFZOZOEKIA-RPVQJOFSSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299101 SCANS=13930 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016299103 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(16-11(17)5-7-21-3)13(18)15-10(14(19)20)6-8-22-4/h9-10,12H,5-8H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=WOBFDVXLJSATMR-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299103 SCANS=13931 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016299105 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(16-11(17)5-7-21-3)13(18)15-10(14(19)20)6-8-22-4/h9-10,12H,5-8H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=WOBFDVXLJSATMR-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299105 SCANS=13932 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016299107 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(16-11(17)5-7-21-3)13(18)15-10(14(19)20)6-8-22-4/h9-10,12H,5-8H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=WOBFDVXLJSATMR-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299107 SCANS=13933 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299109 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-aspartic acid (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)32-28(24(3)5-2)29(36)31-25(30(37)38)23-27(34)35/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=PNJKJRMKEVQTBS-ZXFPNEFBSA-N PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299109 SCANS=13934 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016299111 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-methionine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)16-12(9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=YVBANYYCHDRZKO-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:2707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299111 SCANS=13935 50.85313 1044.069946 54.870251 1356.670044 56.44603 1247.150024 58.074001 1200.469971 58.479118 1224.560059 58.995762 1802.310059 71.086113 2225.23999 74.006691 11625.959961 75.633324 1333.050049 75.852379 1431.380005 76.022141 4409.839844 78.176422 1176.77002 88.112671 21128.5 102.001411 13535.379883 102.037712 4462.830078 104.05336 2110.090088 111.55938 1444.040039 125.559196 1506.030029 142.12233 2420.73999 143.118027 4656.379883 146.027115 34507.761719 148.042831 14624.30957 174.022003 6080.100098 189.105591 16117.849609 192.068481 2019.150024 215.083649 2277.469971 217.100708 6267.060059 220.063721 60365.820312 259.378357 1311.98999 261.127045 4066.649902 289.119659 2043.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016299113 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)16-12(9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=YVBANYYCHDRZKO-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299113 SCANS=13936 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016299115 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)16-12(9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=YVBANYYCHDRZKO-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299115 SCANS=13937 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016299117 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)16-12(9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=YVBANYYCHDRZKO-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299117 SCANS=13938 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299119 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O6/c1-9(2)15(22)19-14(10(3)20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h4-7,10,13-14,20-21H,1,8H2,2-3H3,(H,18,23)(H,19,22)(H,24,25)/t10-,13+,14+/m1/s1 INCHIAUX=GGJGWFAPPRNKDG-SWHYSGLUSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299119 SCANS=13939 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016299121 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-8(4-6-23-2)12(19)15-9(13(20)21)7-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=SRHWBNZRZCGJPD-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299121 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299121 SCANS=13940 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299123 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)41-36(4)39(44)42-38(40(45)46)35(3)6-2/h35-36,38H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ULDGKKHTQVDCAD-LYDQXETESA-N PUBMED=AP_189.mzML:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299123 SCANS=13941 51.761742 1685.359985 60.47715 1847.380005 63.427158 1762.469971 68.984077 1900.449951 69.070541 4314.839844 72.045189 25213.230469 73.414299 2116.51001 81.070602 3568.860107 83.086563 2264.969971 109.101143 4124.660156 114.091843 7275.02002 128.107162 9615.610352 142.123001 7742.72998 150.349045 1869.430054 156.138382 5826.169922 170.15416 2398.300049 172.580368 2229.280029 184.169098 3342.870117 198.184906 2989.76001 204.749802 2416.209961 244.092117 2761.080078 245.228439 2697.129883 308.294678 189257.234375 516.372742 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299125 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-threonine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-FOGDFJRCSA-N PUBMED=AP_189.mzML:scan:2707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299125 SCANS=13942 50.85313 1044.069946 54.870251 1356.670044 56.44603 1247.150024 58.074001 1200.469971 58.479118 1224.560059 58.995762 1802.310059 71.086113 2225.23999 74.006691 11625.959961 75.633324 1333.050049 75.852379 1431.380005 76.022141 4409.839844 78.176422 1176.77002 88.112671 21128.5 102.001411 13535.379883 102.037712 4462.830078 104.05336 2110.090088 111.55938 1444.040039 125.559196 1506.030029 142.12233 2420.73999 143.118027 4656.379883 146.027115 34507.761719 148.042831 14624.30957 174.022003 6080.100098 189.105591 16117.849609 192.068481 2019.150024 215.083649 2277.469971 217.100708 6267.060059 220.063721 60365.820312 259.378357 1311.98999 261.127045 4066.649902 289.119659 2043.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016299127 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-FOGDFJRCSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299127 SCANS=13943 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016299129 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-FOGDFJRCSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299129 SCANS=13944 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016299131 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-FOGDFJRCSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299131 SCANS=13945 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299133 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=YPHJTNHEXWANIB-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299133 SCANS=13946 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016299135 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=YPHJTNHEXWANIB-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299135 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299135 SCANS=13947 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016299137 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=YPHJTNHEXWANIB-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299137 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299137 SCANS=13948 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299139 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-3-12(2)8-18(25)22-16(19(26)23-17(11-24)20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,21,24H,3,8-9,11H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t12?,16-,17-/m0/s1 INCHIAUX=CPEFWSQKUPLOSM-XZNKJRRYSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299139 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299139 SCANS=13949 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016299141 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)28-22(26(33)34)20-24(30)27-21-25(31)32/h9-10,22H,2-8,11-21H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34)/b10-9-/t22-/m0/s1 INCHIAUX=XNSDGGAMFBRYIL-DYYZXQNHSA-N PUBMED=AP_189.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299141 SCANS=13950 50.78812 1348.050049 51.45052 1362.060059 69.063103 1516.329956 75.461746 1932.089966 76.040199 5824.0 81.070969 2260.72998 82.95417 1548.25 84.047653 1697.310059 91.743103 1514.930054 93.070572 1924.130005 94.606194 1938.01001 101.280357 1791.72998 105.070229 2950.47998 107.086182 4188.910156 119.086014 4359.180176 121.101471 2936.100098 130.338928 1754.670044 131.085129 2146.560059 133.101593 3945.689941 140.689545 1667.26001 143.085403 2502.419922 145.102097 4840.319824 157.102127 5872.75 158.08168 7323.790039 159.117279 3385.679932 171.117325 2660.139893 182.083939 1605.550049 183.117035 3327.159912 185.133026 5295.549805 192.562454 1934.670044 199.148941 6807.0 209.132736 11945.209961 211.148682 4720.850098 213.1651 5122.740234 215.180679 3029.040039 217.201859 1939.410034 220.868362 1877.719971 223.148697 2244.300049 225.164658 3206.350098 227.143265 9136.099609 227.180786 6316.75 241.196136 2026.439941 243.50325 1795.459961 255.74675 2200.550049 309.257843 2307.26001 318.20752 1917.390015 319.241364 13060.799805 321.982452 1909.459961 337.252167 29651.039062 412.284454 73442.507812 430.294586 17270.050781 448.302612 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299143 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-leucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)4-10(14(22)23)16-13(21)9(6-12(19)20)15-11(18)5-8(3)17/h7-10,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t8?,9-,10-/m0/s1 INCHIAUX=RBKDLSBQBARNOR-AGROOBSYSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299143 SCANS=13951 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299145 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(14-9(15)5-6-19-4)11(16)13-8(3)12(17)18/h7-8,10H,5-6H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=HVIIAXAWJSMDML-WPRPVWTQSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299145 SCANS=13952 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016299147 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-aspartate_L-proline (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)31-25(29(35)36)24-28(34)32-23-20-21-26(32)30(37)38/h25-26H,2-24H2,1H3,(H,31,33)(H,35,36)(H,37,38)/p-1/t25-,26-/m0/s1 INCHIAUX=JZIMZOXDKFASLL-UIOOFZCWSA-M PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299147 SCANS=13953 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016299149 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-isoleucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(14(22)23)16-13(21)9(6-11(19)20)15-10(18)5-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t7-,8?,9-,12-/m0/s1 INCHIAUX=ISHPNCBYHQWJIS-QIBUCQJQSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299149 SCANS=13954 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299151 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(12(18)19)14-11(17)8(4)13-9(16)5-7(3)15/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=BIABWHFJTXLYHB-CFGJQEBVSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299151 SCANS=13955 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016299153 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299153 SCANS=13956 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299155 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299155 SCANS=13957 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299157 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299157 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299157 SCANS=13958 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299159 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299159 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299159 SCANS=13959 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299161 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-proline (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-7(16)5-10(17)14-8(6-11(18)19)12(20)15-4-2-3-9(15)13(21)22/h7-9,16H,2-6H2,1H3,(H,14,17)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=COLSLJQXMZNKRT-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299161 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299161 SCANS=13960 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299163 PEPMASS=573.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-28(26-31(37)38)32(39)35-29(33(40)41)25-27-22-19-18-20-23-27/h9-10,18-20,22-23,28-29H,2-8,11-17,21,24-26H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/b10-9-/t28-,29-/m0/s1 INCHIAUX=AHJYZVXWWCMWGK-ZZMAAMMKSA-N PUBMED=AP_189.mzML:scan:3079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299163 SCANS=13961 54.979912 1651.890015 81.070633 2529.939941 81.147522 1605.890015 93.070511 2409.219971 105.070328 2743.899902 107.086243 3020.850098 107.994598 1780.839966 119.085953 3001.97998 119.405434 2122.139893 120.081131 34726.519531 131.085541 3191.530029 133.101654 3374.449951 134.748688 1903.550049 135.116333 3335.01001 143.085678 3860.330078 145.101486 2622.51001 157.101898 3192.860107 159.116882 5558.47998 166.073227 4241.910156 166.086288 44852.96875 171.116623 3858.75 183.117142 3546.820068 185.132889 3858.800049 186.956299 2370.580078 199.148117 5045.129883 209.132477 12816.450195 211.149139 2544.719971 213.163513 5280.120117 222.064758 1997.400024 223.148819 2216.280029 227.143524 9798.730469 227.178574 2871.639893 229.157898 2607.030029 237.164444 2283.929932 241.196259 3242.850098 248.128021 5356.950195 261.418121 2376.149902 265.199188 2000.430054 319.241119 15257.799805 337.252838 37592.589844 459.887238 2166.48999 485.653137 2310.73999 502.331512 64931.75 520.340027 9812.55957 597.239441 2084.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016299165 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-9(13(20)21)6-7-12(19)16-10(8-17)14(22)23/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=SUJVDERYDWFNNR-UWVGGRQHSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299165 SCANS=13962 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299167 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-9(2)12(14(23)24)20-13(22)10(16)5-4-7-18-15(17)19-11(21)6-8-25-3/h9-10,12H,4-8,16H2,1-3H3,(H,20,22)(H,23,24)(H3,17,18,19,21)/t10-,12-/m0/s1 INCHIAUX=DPHPHIZTIYQXTL-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299167 SCANS=13963 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299169 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=RXAYUNVPODXIGI-VHSXEESVSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299169 SCANS=13964 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299171 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N4O5/c1-7(2)11(14(22)23)18-13(21)10(17-12(20)8(3)19)4-9-5-15-6-16-9/h5-7,10-11H,4H2,1-3H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=GKVAWTAJRZUIOA-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299171 SCANS=13965 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016299173 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11+/m1/s1 INCHIAUX=DGMDSOCJUXXXDX-WUIGSMQYSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299173 SCANS=13966 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299175 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11+/m1/s1 INCHIAUX=DGMDSOCJUXXXDX-WUIGSMQYSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299175 SCANS=13967 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016299177 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)19-12(7-20)14(22)18-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,12+/m0/s1 INCHIAUX=QQCTWOQBVIVGGG-CLGJWYQZSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299177 SCANS=13968 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016299179 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299179 SCANS=13969 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016299181 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=AIPNZTFXTDZEHB-KOLCDFICSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299181 SCANS=13970 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299183 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=AIPNZTFXTDZEHB-KOLCDFICSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299183 SCANS=13971 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016299185 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-glutamate_L-serine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-2-3-4-10(17)14-8(5-6-11(18)19)12(20)15-9(7-16)13(21)22/h3-4,8-9,16H,2,5-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/b4-3+/t8-,9-/m0/s1 INCHIAUX=PNMQDCHYHXKSKU-FBFNWGNUSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299185 SCANS=13972 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299187 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)19-11(9-21)13(23)20-10(14(24)25)6-5-8-18-15(16)17/h10-11,21H,2-9H2,1H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t10-,11+/m0/s1 INCHIAUX=RTNCGJIWGNGPGR-WDEREUQCSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299187 SCANS=13973 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299189 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/p-1/b10-9-/t24-,25-/m0/s1 INCHIAUX=YPVBQVOWVBRJEF-PLKMIOEASA-M PUBMED=AP_189.mzML:scan:2718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299189 SCANS=13974 51.9561 1642.939941 66.413612 1437.609985 69.186852 1635.300049 70.066063 4963.209961 110.628342 1696.060059 116.070831 21226.769531 145.116852 1709.0 146.22612 2189.699951 164.531799 2016.160034 198.113159 5455.930176 209.132095 3312.300049 213.165009 4066.620117 227.14389 2444.570068 227.17984 2810.98999 261.314697 2075.52002 319.2435 3406.0 337.254028 7226.890137 452.315063 45390.429688 470.32605 15258.040039 488.337799 7129.200195 506.348145 2728.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299191 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-12(7-20)14(22)19-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=VCOSUBXSEUOXQS-WEBCLNCGSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299191 SCANS=13975 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016299193 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O5/c1-5-13(4)10-17(24)22-18(12(2)3)19(25)21-16(20(26)27)11-14-6-8-15(23)9-7-14/h6-9,12-13,16,18,23H,5,10-11H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t13?,16-,18-/m0/s1 INCHIAUX=VWPKCQVCMXKECE-DLJHKNHVSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299193 SCANS=13976 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016299195 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299195 SCANS=13977 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299197 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299197 SCANS=13978 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016299199 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299199 SCANS=13979 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016299201 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-serine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)14-10(7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=WEPATOKMELUEIQ-WEDXCCLWSA-N PUBMED=AP_189.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299201 SCANS=13980 50.51799 1075.550049 51.26202 1059.829956 54.519321 1049.130005 55.125332 1129.48999 67.622276 1038.089966 68.224518 1256.609985 70.065826 4407.319824 70.998749 1075.449951 86.097313 7399.009766 95.061783 1383.709961 99.628723 1370.880005 102.055382 11814.549805 114.128143 1436.189941 116.070923 12115.5 130.086563 9164.389648 132.065872 3971.179932 142.086304 2389.620117 148.042664 7142.640137 158.117661 63290.488281 161.059555 3305.939941 161.992538 1728.959961 177.902618 1318.579956 238.221985 1365.689941 260.48999 1401.209961 END IONS BEGIN IONS TITLE=CCMSLIB00016299203 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-proline (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=OVTVHEXOMGMSRN-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299203 SCANS=13981 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299205 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tryptophan_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-11(2)18(20(27)28)23-19(26)16(22-17(25)8-12(3)24)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t12?,16-,18-/m0/s1 INCHIAUX=UOHIRFHWVKWECV-YSAJCMGZSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299205 SCANS=13982 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016299207 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14+/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-UONOGXRCSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299207 SCANS=13983 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299209 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14+/m0/s1 INCHIAUX=VHNPSFJPERVJMR-KCGOBWAISA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299209 SCANS=13984 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299211 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-glutamate (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-3-7(2)11(19)15-9(6-16)12(20)14-8(13(21)22)4-5-10(17)18/h3,8-9,16H,4-6H2,1-2H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)/p-2/b7-3+/t8-,9+/m0/s1 INCHIAUX=ZMEXXYNKBQIFBH-GPEYXKODSA-L PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299211 SCANS=13985 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299213 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299213 SCANS=13986 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299215 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299215 SCANS=13987 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299217 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299217 SCANS=13988 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299219 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299219 SCANS=13989 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299221 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-isoleucine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C20H30N2O5/c1-5-13(4)18(20(26)27)22-19(25)16(21-17(24)10-12(2)3)11-14-6-8-15(23)9-7-14/h6-9,12-13,16,18,23H,5,10-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t13-,16-,18-/m0/s1 INCHIAUX=YMNZZDWHKUZCFS-OWQGQXMQSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299221 SCANS=13990 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016299223 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(19)8-14(20)18-13(9-12-6-4-3-5-7-12)15(21)17-11(2)16(22)23/h3-7,10-11,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10?,11-,13-/m0/s1 INCHIAUX=DLVZBRHAFSUCHI-KUNJKIHDSA-N PUBMED=AP_189.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299223 SCANS=13991 51.887691 1487.780029 54.643181 1098.810059 69.636436 1260.099976 70.002609 1604.689941 85.81411 1332.0 86.06057 1851.099976 87.044678 2828.709961 103.054733 2522.370117 104.071129 9316.549805 113.584351 1387.530029 119.07341 2104.629883 120.072403 2505.290039 120.081017 43802.679688 131.085114 2915.199951 146.060623 6853.870117 148.112061 16222.990234 164.071167 2522.120117 192.101898 66356.609375 234.801102 1763.699951 272.579407 1324.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016299225 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)20-15(17)18-7-4-6-10(16)13(23)19-11(8-21)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,23)(H,24,25)(H3,17,18,20,22)/t9?,10-,11-/m0/s1 INCHIAUX=DZMQPFPJXIIJDP-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299225 SCANS=13992 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299227 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)18-13(16(22)17-11-15(20)21)10-12-7-5-4-6-8-12/h2,4-8,13H,1,3,9-11H2,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=BJFARQUNKKOTRL-ZDUSSCGKSA-N PUBMED=AP_189.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299227 SCANS=13993 50.757259 1069.869995 60.671001 1278.339966 66.195953 1185.050049 85.07618 1329.369995 90.977226 4190.160156 100.340118 1265.810059 118.065071 1978.72998 130.065262 12179.209961 132.080887 33003.820312 142.065186 3052.01001 143.073013 5286.899902 144.080994 4604.509766 157.076218 2560.719971 158.083603 8704.200195 158.704071 1608.550049 159.078766 1995.780029 159.09169 36408.859375 160.075867 4239.27002 167.060928 1855.5 170.05983 8652.490234 174.091095 5601.779785 185.070938 61326.519531 187.122391 1847.119995 188.072235 2244.790039 202.073608 1534.569946 203.081497 14853.219727 216.101883 12179.570312 225.763535 1387.290039 231.112686 121716.25 259.107178 8667.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016299229 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)11-6(3)9(15)12-7(4-13)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,14)(H,12,15)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=SOHVTLRQECFXBN-BQBZGAKWSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299229 SCANS=13994 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016299231 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-leucine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(23-28(34)35)29(36)32-26(30(37)38)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=QXIPFTKKWSHYIH-MRMKNCAQSA-N PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299231 SCANS=13995 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016299233 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-proline (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-7(16)5-10(17)14-8(6-11(18)19)12(20)15-4-2-3-9(15)13(21)22/h7-9,16H,2-6H2,1H3,(H,14,17)(H,18,19)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=COLSLJQXMZNKRT-NPPUSCPJSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299233 SCANS=13996 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299235 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299235 SCANS=13997 56.003071 1210.680054 61.011608 9989.080078 61.037182 1477.02002 62.49947 1452.25 63.7239 1192.829956 75.762306 1243.160034 80.68689 1192.72998 91.054779 2813.330078 93.070686 3997.0 103.054466 8917.780273 105.070557 4142.470215 116.034103 3187.719971 119.073067 10816.589844 120.081078 124191.867188 128.070709 16929.130859 131.085968 8117.459961 146.060104 20877.0 148.112228 48119.449219 164.070541 8434.980469 176.073975 23020.429688 188.054306 1759.23999 192.101913 179756.375 207.064468 1786.060059 213.623367 1412.359985 217.589142 1412.01001 220.097733 2026.0 247.095184 1445.170044 261.086731 2023.910034 264.081207 1545.780029 307.128174 12345.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016299237 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=NWDFIPOJZGNTPY-DQRKKKBRSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299237 SCANS=13998 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299239 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-proline_L-aspartic acid (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H20N2O7/c1-22-6-4-10(16)15-5-2-3-9(15)12(19)14-8(13(20)21)7-11(17)18/h8-9H,2-7H2,1H3,(H,14,19)(H,17,18)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=VCHPXCLJQZBWOZ-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299239 SCANS=13999 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299241 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-DQRKKKBRSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299241 SCANS=14000 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299243 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RETPSBVAZUMLHQ-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299243 SCANS=14001 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016299245 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RETPSBVAZUMLHQ-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299245 SCANS=14002 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016299247 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RETPSBVAZUMLHQ-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299247 SCANS=14003 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299249 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)22-16(11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,25)(H,22,24)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=MDKOVXKZLXXAJB-RLCCDNCMSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299249 SCANS=14004 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016299251 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-leucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AHWGTURAFDABRZ-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299251 SCANS=14005 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299253 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-leucine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AHWGTURAFDABRZ-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299253 SCANS=14006 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016299255 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamate_L-valine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-6(2)10(13(21)22)15-9(17)5-4-8(12(19)20)14-11(18)7(3)16/h6,8,10H,4-5H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/p-1/t8-,10-/m0/s1 INCHIAUX=NACQSBRMGRXTFH-WPRPVWTQSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299255 SCANS=14007 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299257 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-aspartic acid (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-8(2)12(16-10(17)5-6-23-3)13(20)15-9(14(21)22)7-11(18)19/h8-9,12H,4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t8-,9-,12-/m0/s1 INCHIAUX=XZKGDVFOANPGEZ-AUTRQRHGSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299257 SCANS=14008 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299259 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-glutamate (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C13H20N2O7/c1-6(2)10(15-11(19)7(3)16)12(20)14-8(13(21)22)4-5-9(17)18/h6,8,10H,4-5H2,1-3H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)/p-2/t8-,10-/m0/s1 INCHIAUX=DWGCJFBRWAYWAC-WPRPVWTQSA-L PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299259 SCANS=14009 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299261 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-9(6-11(18)19)12(20)15-8(13(21)22)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=LXNWFXYNCTTWAQ-NPPUSCPJSA-M PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299261 SCANS=14010 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299263 PEPMASS=346.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-arginine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N5O5/c1-8(2)6-11(21)18-10(7-20)12(22)19-14(16)17-5-3-4-9(15)13(23)24/h8-10,20H,3-7,15H2,1-2H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10+/m0/s1 INCHIAUX=KKCZHYKKTCGZCI-VHSXEESVSA-N PUBMED=AP_189.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299263 SCANS=14011 70.065948 3692.22998 96.9888 1387.719971 101.261337 1347.959961 112.087387 2051.0 116.071152 7659.540039 118.955688 1538.47998 142.086044 1656.439941 144.101944 16655.279297 155.371796 1519.439941 158.092773 2770.830078 175.118958 8062.060059 185.153854 4863.589844 241.11882 2427.97998 246.474121 1415.01001 299.787445 1589.349976 335.718506 1664.26001 346.116333 5716.359863 346.208557 24201.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016299265 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h3,7-8,14H,1,4-6H2,2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8+/m0/s1 INCHIAUX=HDCBALJWOPUAGD-JGVFFNPUSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299265 SCANS=14012 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016299267 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-8(2)12(20-11(22)7-9(3)21)13(23)19-10(14(24)25)5-4-6-18-15(16)17/h8-10,12,21H,4-7H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)/t9?,10-,12-/m0/s1 INCHIAUX=SYRCEEUHJQZOOB-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299267 SCANS=14013 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299269 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)11-5-9(15)12-7(6-13)10(16)17/h2,7,13H,1,3-6H2,(H,11,14)(H,12,15)(H,16,17)/t7-/m0/s1 INCHIAUX=ISNKWXOCUCZHEY-ZETCQYMHSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299269 SCANS=14014 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016299271 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N5O5/c1-8(2)7-11(22)19-10(5-4-6-18-15(16)17)13(23)20-12(9(3)21)14(24)25/h8-10,12,21H,4-7H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9-,10+,12+/m1/s1 INCHIAUX=HUPWXTJBNOOLSH-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299271 SCANS=14015 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299273 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=WZSQACDSEMHHOX-JKSUJKDBSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299273 SCANS=14016 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016299275 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PZUXOYLBOBWAGH-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299275 SCANS=14017 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016299277 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-6(13)3-4-8(14)12-7(2)10(17)11-5-9(15)16/h7H,3-5H2,1-2H3,(H,11,17)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=GKPBOUTXBHJFAY-ZETCQYMHSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299277 SCANS=14018 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016299279 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5S/c1-2-3-4-9(15)12-8(6-19)10(16)13-7(5-14)11(17)18/h2,7-8,14,19H,1,3-6H2,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=BVFOPVCKQNFNSP-YUMQZZPRSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299279 SCANS=14019 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016299281 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=YAPYTQOOOFYAGD-IYZHVSIOSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299281 SCANS=14020 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299283 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=YAPYTQOOOFYAGD-IYZHVSIOSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299283 SCANS=14021 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016299285 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)19-10(6-5-8-18-15(16)17)13(23)20-11(9-21)14(24)25/h10-11,21H,2-9H2,1H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=SZYCHOIPUNUWMD-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299285 SCANS=14022 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299287 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-8(19)3-4-12(20)17-9(2)13(21)18-11(14(22)23)5-10-6-15-7-16-10/h6-7,9,11H,3-5H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t9-,11-/m0/s1 INCHIAUX=GBQPSBOPWFBARJ-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299287 SCANS=14023 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016299289 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299289 SCANS=14024 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299291 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299291 SCANS=14025 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299293 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299293 SCANS=14026 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016299295 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=KUKQSJMVBVVVCY-ASODMVGOSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299295 SCANS=14027 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016299297 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=KUKQSJMVBVVVCY-ASODMVGOSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299297 SCANS=14028 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299299 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-glutamate_L-valine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(14(22)23)16-13(21)9(4-5-11(19)20)15-10(18)6-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8?,9-,12-/m0/s1 INCHIAUX=DCXHHSKDVASBPC-XSSOSWMYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299299 SCANS=14029 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299301 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)17-11-15(20)18-13(16(21)22)10-12-7-5-4-6-8-12/h2,4-8,13H,1,3,9-11H2,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=KJSVTVJVHQOJLU-ZDUSSCGKSA-N PUBMED=AP_189.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299301 SCANS=14030 50.757259 1069.869995 60.671001 1278.339966 66.195953 1185.050049 85.07618 1329.369995 90.977226 4190.160156 100.340118 1265.810059 118.065071 1978.72998 130.065262 12179.209961 132.080887 33003.820312 142.065186 3052.01001 143.073013 5286.899902 144.080994 4604.509766 157.076218 2560.719971 158.083603 8704.200195 158.704071 1608.550049 159.078766 1995.780029 159.09169 36408.859375 160.075867 4239.27002 167.060928 1855.5 170.05983 8652.490234 174.091095 5601.779785 185.070938 61326.519531 187.122391 1847.119995 188.072235 2244.790039 202.073608 1534.569946 203.081497 14853.219727 216.101883 12179.570312 225.763535 1387.290039 231.112686 121716.25 259.107178 8667.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016299303 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H24N4O5/c1-8(2)4-12(21)19-13(9(3)20)14(22)18-11(15(23)24)5-10-6-16-7-17-10/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9-,11+,13+/m1/s1 INCHIAUX=PHWOPADBPGJPOR-CDMKHQONSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299303 SCANS=14031 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016299305 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h2,7,13H,1,3-6H2,(H,11,17)(H,12,14)(H,15,16)/t7-/m1/s1 INCHIAUX=KRZGAQCOONLGJJ-SSDOTTSWSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299305 SCANS=14032 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016299307 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)9(16)12-8(6(3)13)10(17)11-4-7(14)15/h6,8,13H,1,4H2,2-3H3,(H,11,17)(H,12,16)(H,14,15)/t6-,8+/m1/s1 INCHIAUX=UBICECIECBJDOH-SVRRBLITSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299307 SCANS=14033 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016299309 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=RRCACLOLSOERIF-GJZGRUSLSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299309 SCANS=14034 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016299310 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=RRCACLOLSOERIF-GJZGRUSLSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299310 SCANS=14035 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016299312 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-13(9-11-5-7-12(21)8-6-11)16(23)19-14(10-20)17(24)25/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14-/m0/s1 INCHIAUX=GXBJPEZHFIQLSU-NVFZZLLCSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299312 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299312 SCANS=14036 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016299314 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299314 SCANS=14037 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299317 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299317 SCANS=14038 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299319 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299319 SCANS=14039 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299320 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299320 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299320 SCANS=14040 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299322 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299322 SCANS=14041 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299324 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299324 SCANS=14042 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016299326 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-10(5-9-6-15-8-16-9)13(21)18-11(7-19)14(22)23/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=UEHIFYPVIVKHAB-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299326 SCANS=14043 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016299328 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299328 SCANS=14044 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299330 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299330 SCANS=14045 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016299332 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299332 SCANS=14046 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299334 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299334 SCANS=14047 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299336 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299336 SCANS=14048 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016299338 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299338 SCANS=14049 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299339 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299339 SCANS=14050 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299341 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299341 SCANS=14051 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299343 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-9(6-7-12(19)20)13(21)16-10(8-17)14(22)23/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=NHHIAJQNRIQNSK-UWVGGRQHSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299343 SCANS=14052 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299345 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(19)16-9(13(20)21)5-6-11(18)15-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=WTOMYBVSZCVEQI-AGROOBSYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299345 SCANS=14053 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299347 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H30N2O5/c1-3-4-5-6-7-8-18(24)21-14(2)19(25)22-17(20(26)27)13-15-9-11-16(23)12-10-15/h9-12,14,17,23H,3-8,13H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t14-,17-/m0/s1 INCHIAUX=JIXYQVOKBXCZDN-YOEHRIQHSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299347 SCANS=14054 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016299349 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-YUIIUQSRSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299349 SCANS=14055 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016299351 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-YUIIUQSRSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299351 SCANS=14056 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016299353 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O5/c1-5(2)8(11(17)18)13-9(15)6(3)12-10(16)7(4)14/h5-6,8H,1-4H3,(H,12,16)(H,13,15)(H,17,18)/t6-,8-/m0/s1 INCHIAUX=AWESUWAFESXWDP-XPUUQOCRSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299353 SCANS=14057 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016299355 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-9(7-16)12(20)15-8(13(21)22)6-11(18)19/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t8-,9+/m0/s1 INCHIAUX=XUJRDUVLDOMGNL-DTWKUNHWSA-N PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299355 SCANS=14058 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299357 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-cysteine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O5S/c1-5(2)8(11(17)18)13-10(16)7(4-19)12-9(15)6(3)14/h5,7-8,19H,4H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=YPBGEJROACTJJF-YUMQZZPRSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299357 SCANS=14059 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016299359 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299359 SCANS=14060 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299361 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299361 SCANS=14061 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299363 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299363 SCANS=14062 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016299365 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36+,38-/m1/s1 INCHIAUX=ZXBDGIHUKOUKSQ-KAVYFVQBSA-N PUBMED=AP_189.mzML:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299365 SCANS=14063 51.761742 1685.359985 60.47715 1847.380005 63.427158 1762.469971 68.984077 1900.449951 69.070541 4314.839844 72.045189 25213.230469 73.414299 2116.51001 81.070602 3568.860107 83.086563 2264.969971 109.101143 4124.660156 114.091843 7275.02002 128.107162 9615.610352 142.123001 7742.72998 150.349045 1869.430054 156.138382 5826.169922 170.15416 2398.300049 172.580368 2229.280029 184.169098 3342.870117 198.184906 2989.76001 204.749802 2416.209961 244.092117 2761.080078 245.228439 2697.129883 308.294678 189257.234375 516.372742 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299367 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)[O-])C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)15-9(13(21)22)6-11(18)14-8(12(19)20)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=NAYDJCHOMRVYBY-NPPUSCPJSA-M PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299367 SCANS=14064 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299368 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-UTLUCORTSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299368 SCANS=14065 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299370 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299370 SCANS=14066 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299372 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299372 SCANS=14067 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299374 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299374 SCANS=14068 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299376 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299376 SCANS=14069 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299378 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)19-14(9-20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/b10-3+/t13-,14+/m0/s1 INCHIAUX=RHOMKTQXGMAPDX-RACZDPBRSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299378 SCANS=14070 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016299381 PEPMASS=573.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C33H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-29(33(40)41)26-31(37)35-28(32(38)39)25-27-22-19-18-20-23-27/h9-10,18-20,22-23,28-29H,2-8,11-17,21,24-26H2,1H3,(H,34,36)(H,35,37)(H,38,39)(H,40,41)/b10-9-/t28-,29-/m0/s1 INCHIAUX=GBWAKEIEWQQBNI-ZZMAAMMKSA-N PUBMED=AP_189.mzML:scan:3079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299381 SCANS=14071 54.979912 1651.890015 81.070633 2529.939941 81.147522 1605.890015 93.070511 2409.219971 105.070328 2743.899902 107.086243 3020.850098 107.994598 1780.839966 119.085953 3001.97998 119.405434 2122.139893 120.081131 34726.519531 131.085541 3191.530029 133.101654 3374.449951 134.748688 1903.550049 135.116333 3335.01001 143.085678 3860.330078 145.101486 2622.51001 157.101898 3192.860107 159.116882 5558.47998 166.073227 4241.910156 166.086288 44852.96875 171.116623 3858.75 183.117142 3546.820068 185.132889 3858.800049 186.956299 2370.580078 199.148117 5045.129883 209.132477 12816.450195 211.149139 2544.719971 213.163513 5280.120117 222.064758 1997.400024 223.148819 2216.280029 227.143524 9798.730469 227.178574 2871.639893 229.157898 2607.030029 237.164444 2283.929932 241.196259 3242.850098 248.128021 5356.950195 261.418121 2376.149902 265.199188 2000.430054 319.241119 15257.799805 337.252838 37592.589844 459.887238 2166.48999 485.653137 2310.73999 502.331512 64931.75 520.340027 9812.55957 597.239441 2084.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016299383 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h2,7,13H,1,3-6H2,(H,11,17)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=KRZGAQCOONLGJJ-ZETCQYMHSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299383 SCANS=14072 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016299385 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-leucine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C20H30N2O5/c1-12(2)9-17(20(26)27)22-19(25)16(21-18(24)10-13(3)4)11-14-5-7-15(23)8-6-14/h5-8,12-13,16-17,23H,9-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t16-,17-/m0/s1 INCHIAUX=WNXIKURQDGRCLS-IRXDYDNUSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299385 SCANS=14073 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016299386 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)19-11(9-21)13(23)20-15(17)18-8-5-6-10(16)14(24)25/h10-11,21H,2-9,16H2,1H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t10-,11-/m0/s1 INCHIAUX=ULVICOBANHBOTL-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299386 SCANS=14074 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299389 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)42-37(34-35(2)3)39(44)41-36(4)40(45)46/h35-37H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=SGXRMCACFYVAAC-BCRBLDSWSA-N PUBMED=AP_189.mzML:scan:3695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299389 SCANS=14075 51.761742 1685.359985 60.47715 1847.380005 63.427158 1762.469971 68.984077 1900.449951 69.070541 4314.839844 72.045189 25213.230469 73.414299 2116.51001 81.070602 3568.860107 83.086563 2264.969971 109.101143 4124.660156 114.091843 7275.02002 128.107162 9615.610352 142.123001 7742.72998 150.349045 1869.430054 156.138382 5826.169922 170.15416 2398.300049 172.580368 2229.280029 184.169098 3342.870117 198.184906 2989.76001 204.749802 2416.209961 244.092117 2761.080078 245.228439 2697.129883 308.294678 189257.234375 516.372742 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299391 PEPMASS=245.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_glycine_L-valine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(10(16)17)12-7(14)4-11-9(15)6(3)13/h5,8H,4H2,1-3H3,(H,11,15)(H,12,14)(H,16,17)/t8-/m0/s1 INCHIAUX=QLFCWVLJEJSYKI-QMMMGPOBSA-N PUBMED=AP_189.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299391 SCANS=14076 70.065979 10677.610352 83.707123 1014.809998 86.097069 11849.959961 98.096909 2342.120117 102.055656 6434.910156 114.054893 1263.390015 116.071098 19108.230469 125.070976 5466.109863 130.049866 1174.119995 130.574997 1235.880005 142.086411 31372.070312 153.065765 3323.189941 164.708847 1354.680054 170.081467 1516.109985 171.076294 4661.910156 181.061142 2575.719971 199.07074 2522.330078 227.102615 1524.119995 END IONS BEGIN IONS TITLE=CCMSLIB00016299392 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-N PUBMED=AP_189.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299392 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299392 SCANS=14077 51.240028 1278.869995 53.942478 1244.680054 56.050369 15758.830078 67.054916 1629.680054 68.52832 1310.400024 76.02243 7563.109863 82.029381 3547.48999 84.045067 156248.625 84.081497 5532.700195 85.029114 6110.689941 86.0065 1490.910034 86.517883 1438.060059 92.547508 2887.27002 100.039833 5973.060059 102.055412 5040.319824 102.166023 1468.089966 104.787354 1573.449951 105.000763 2462.719971 112.076088 12139.75 122.027283 40112.578125 128.034363 8845.870117 128.070801 297143.25 130.049881 18726.990234 132.011353 4673.350098 133.032516 2953.959961 142.032166 29554.619141 148.042801 12708.209961 150.058701 2362.120117 155.045441 2508.070068 156.065536 117757.09375 170.026855 5458.790039 174.076187 220756.09375 181.07341 2885.550049 182.057526 2673.879883 184.060349 4298.910156 187.053619 4879.180176 188.037811 20213.859375 195.022827 6409.52002 202.071167 23637.150391 213.032928 46310.300781 215.048355 10692.129883 231.044083 3044.550049 233.059189 19745.720703 237.062424 2739.540039 241.027939 15592.719727 241.063797 16520.630859 259.039368 14428.0 259.074158 11558.780273 261.090332 2119.159912 282.121368 30165.199219 287.068634 9412.879883 305.079102 14029.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299394 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-glutamate_L-serine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-3-7(2)11(18)15-8(12(19)20)4-5-10(17)14-9(6-16)13(21)22/h3,8-9,16H,4-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/b7-3+/t8-,9-/m0/s1 INCHIAUX=JNPOUGNBGJKSAD-LFTMGRLWSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299394 SCANS=14078 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299396 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)13-8(5-20)11(17)14-10(7(3)15)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=RUKKNEVRQMSVOR-WEDXCCLWSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299396 SCANS=14079 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016299399 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)13-8(5-20)11(17)14-10(7(3)15)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=RUKKNEVRQMSVOR-WEDXCCLWSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299399 SCANS=14080 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299401 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-threonine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)12(18)15-10(7(2)3)13(19)16-11(9(5)17)14(20)21/h6-7,9-11,17H,1-5H3,(H,15,18)(H,16,19)(H,20,21)/b8-6+/t9-,10+,11+/m1/s1 INCHIAUX=CNQHRJGFLLCSCY-MHVQYWQGSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299401 SCANS=14081 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299403 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=CYVRFMWBVLNUTE-AWAZDUCLSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299403 SCANS=14082 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299405 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299405 SCANS=14083 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299407 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299407 SCANS=14084 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299409 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299409 SCANS=14085 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299411 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299411 SCANS=14086 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299413 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=LPCWMQNCQHIMFT-ZOCYIJKUSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299413 SCANS=14087 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016299415 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=LPCWMQNCQHIMFT-ZOCYIJKUSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299415 SCANS=14088 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016299417 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=LPCWMQNCQHIMFT-ZOCYIJKUSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299417 SCANS=14089 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299419 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299419 SCANS=14090 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299421 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299421 SCANS=14091 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016299423 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299423 SCANS=14092 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016299424 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=UAMVYLSMLKZPDR-ZJUUUORDSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299424 SCANS=14093 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299426 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H20N4O5/c1-7(2)12(20)18-11(8(3)19)13(21)17-10(14(22)23)4-9-5-15-6-16-9/h5-6,8,10-11,19H,1,4H2,2-3H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t8-,10+,11+/m1/s1 INCHIAUX=DRFNKTAVFUXTOR-MIMYLULJSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299426 SCANS=14094 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016299429 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299429 SCANS=14095 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299430 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299430 SCANS=14096 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299432 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299432 SCANS=14097 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299434 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299434 SCANS=14098 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299436 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299436 SCANS=14099 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299438 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299438 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299438 SCANS=14100 52.819149 1074.900024 58.065811 3027.699951 71.117943 1247.52002 72.081589 13248.929688 86.097008 6785.850098 98.060753 1458.369995 101.282501 1505.219971 102.049019 2657.48999 102.055496 42635.519531 114.128021 5827.029785 116.07093 6139.939941 118.0868 2962.850098 128.999893 1256.530029 130.085938 1659.180054 130.480042 1320.030029 144.102051 16606.140625 158.117599 187187.046875 163.986511 1462.72998 186.112366 12656.5 191.484665 1634.650024 211.144791 3413.050049 281.602295 1565.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016299440 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299440 SCANS=14101 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016299442 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(10-20)17(23)24/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=HBXXMZIJGRKNHV-RGUNJIMZSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299442 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299442 SCANS=14102 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299444 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-7(2)10(12(17)18)14-11(16)8(6-20)13-9(15)4-5-19-3/h7-8,10,20H,4-6H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=CKJBUXIFDJYYHM-WPRPVWTQSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299444 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299444 SCANS=14103 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016299446 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-7(2)10(12(17)18)14-11(16)8(6-20)13-9(15)4-5-19-3/h7-8,10,20H,4-6H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=CKJBUXIFDJYYHM-WPRPVWTQSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299446 SCANS=14104 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299448 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299448 SCANS=14105 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299450 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299450 SCANS=14106 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299452 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299452 SCANS=14107 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016299454 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-histidine_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H24N4O5/c1-8(2)4-12(21)18-11(5-10-6-16-7-17-10)14(22)19-13(9(3)20)15(23)24/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9-,11+,13+/m1/s1 INCHIAUX=YBPSZASSACCTHY-CDMKHQONSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299454 SCANS=14108 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016299456 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)19-11(8-21)13(23)20-15(17)18-6-4-5-10(16)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9?,10-,11-/m0/s1 INCHIAUX=JDSFXXATVIDJIS-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299456 SCANS=14109 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299458 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(19)15-9(13(20)21)6-10(18)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=QOUVXJOWKDOIDB-VDXOJMHISA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299458 SCANS=14110 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299460 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-12(8-20)14(22)19-11(15(23)24)6-10-7-16-9-17-10/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=ZJSSUSSRYHJNNP-NWDGAFQWSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299460 SCANS=14111 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016299462 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-12(8-20)14(22)19-11(15(23)24)6-10-7-16-9-17-10/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=ZJSSUSSRYHJNNP-RYUDHWBXSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299462 SCANS=14112 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016299464 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299464 SCANS=14113 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299466 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299466 SCANS=14114 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299468 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299468 SCANS=14115 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299470 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299470 SCANS=14116 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299472 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)15-9(6-10(18)19)13(21)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=NBFKJSIICSSBFQ-VDXOJMHISA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299472 SCANS=14117 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299474 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-glutamate_L-serine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-2-3-4-10(17)14-8(12(19)20)5-6-11(18)15-9(7-16)13(21)22/h3-4,8-9,16H,2,5-7H2,1H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/b4-3+/t8-,9-/m0/s1 INCHIAUX=BVXUNZKLWYZIMZ-FBFNWGNUSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299474 SCANS=14118 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299476 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-9(7-11(17)18)12(19)15-8(13(20)21)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=IRHDMNFVCAKDEP-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299476 SCANS=14119 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299478 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299478 SCANS=14120 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299480 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299480 SCANS=14121 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299482 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299482 SCANS=14122 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299483 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299483 SCANS=14123 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299485 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=BJAXWYIGSLMRPV-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299485 SCANS=14124 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016299487 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-threonine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-5-6-7-10(18)15-11(8(2)3)13(19)16-12(9(4)17)14(20)21/h5,8-9,11-12,17H,1,6-7H2,2-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=UWBBMXSGOTXOBR-USWWRNFRSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299487 SCANS=14125 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299489 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)19-14(9-20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/b10-3+/t13-,14-/m0/s1 INCHIAUX=RHOMKTQXGMAPDX-POIIIUBBSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299489 SCANS=14126 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016299491 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_glycine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)14-11(8(2)15)12(19)13-7-10(17)18/h8,11,15H,3-7H2,1-2H3,(H,13,19)(H,14,16)(H,17,18)/t8-,11+/m1/s1 INCHIAUX=XDAXXAKPABPKCD-KCJUWKMLSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299491 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299491 SCANS=14127 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016299493 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)18-12(2)16(22)19-14(17(23)24)10-13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=RIUMDQHEGILAFO-JSGCOSHPSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299493 SCANS=14128 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299495 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=XVHVCKXUWMOGEA-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299495 SCANS=14129 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299497 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-threonine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-16(11(3)21)18(25)26/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=OSGYLNBINGMHEU-WPGHFRTFSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299497 SCANS=14130 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016299499 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-threonine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-16(11(3)21)18(25)26/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=OSGYLNBINGMHEU-WPGHFRTFSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299499 SCANS=14131 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016299501 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-12(7-20)14(22)19-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12+/m0/s1 INCHIAUX=VCOSUBXSEUOXQS-CLGJWYQZSA-N PUBMED=AP_189.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299501 SCANS=14132 50.565441 1130.25 50.969181 1045.400024 54.728951 1429.670044 58.06601 2533.320068 74.006523 4031.840088 74.024178 1519.630005 74.970596 1294.48999 82.053352 1531.47998 83.060982 5040.649902 86.097099 5652.310059 93.045067 4693.859863 95.060944 5992.660156 102.001297 2459.580078 102.055473 28593.050781 107.873207 1527.310059 110.071693 235304.8125 114.128059 2881.399902 130.086411 3144.899902 136.050705 6025.259766 138.065628 1655.709961 146.027313 6602.299805 148.006195 13108.55957 156.076843 236048.109375 158.117599 60594.691406 166.060989 5465.939941 177.999039 4683.790039 182.092773 9822.879883 192.032043 3871.659912 210.08783 1686.77002 249.134964 5856.169922 295.141113 3956.879883 295.176544 14389.910156 323.170898 5736.839844 341.182251 52887.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016299503 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299503 SCANS=14133 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299505 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299505 SCANS=14134 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299507 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299507 SCANS=14135 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016299508 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-4-7(2)10(17)13-8(6-14)11(18)12-5-9(15)16/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,17)(H,15,16)/t7?,8-/m1/s1 INCHIAUX=CPXQMDZRDVNNAZ-BRFYHDHCSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299508 SCANS=14136 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016299510 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14+/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-UONOGXRCSA-N PUBMED=AP_189.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299510 SCANS=14137 69.864433 1578.72998 80.117668 1412.969971 84.045052 7385.399902 89.346008 1453.170044 92.024551 1443.380005 93.0709 3386.159912 102.055389 4479.97998 103.054588 8168.149902 105.070419 3079.73999 118.874283 1298.780029 119.073151 8992.459961 120.081093 122098.65625 120.327026 1467.650024 120.884567 1767.170044 126.506371 1417.280029 127.87059 1355.099976 128.07106 6729.600098 130.0504 6509.319824 131.085861 8683.419922 135.829407 1424.459961 146.06015 16665.660156 148.060257 9106.290039 148.112152 39842.730469 156.066299 3238.129883 160.806702 1540.719971 164.070084 7792.910156 174.07605 3914.699951 178.278503 1583.050049 191.069611 1476.949951 192.101913 158959.453125 220.09729 2985.850098 303.138245 1759.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299512 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S/c1-3-6(2)9(15)12-7(4-14)10(16)13-8(5-19)11(17)18/h3,7-8,14,19H,4-5H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/b6-3+/t7-,8-/m0/s1 INCHIAUX=YEHVLSIQHFJWIN-GODNPXJHSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299512 SCANS=14138 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016299514 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C20H27N3O5/c1-11(2)18(23-17(25)8-12(3)24)19(26)22-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t12?,16-,18-/m0/s1 INCHIAUX=MAKFMGISDWVNJN-YSAJCMGZSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299514 SCANS=14139 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016299516 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)19-11(9-21)13(23)20-10(14(24)25)6-5-8-18-15(16)17/h10-11,21H,2-9H2,1H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=RTNCGJIWGNGPGR-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299516 SCANS=14140 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299519 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(2)7-14(20)17-9-15(21)18-13(16(22)23)8-11-3-5-12(19)6-4-11/h3-6,10,13,19H,7-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=HSNRNEQMAKYNFD-ZDUSSCGKSA-N PUBMED=AP_189.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299519 SCANS=14141 51.887691 1487.780029 54.643181 1098.810059 69.636436 1260.099976 70.002609 1604.689941 85.81411 1332.0 86.06057 1851.099976 87.044678 2828.709961 103.054733 2522.370117 104.071129 9316.549805 113.584351 1387.530029 119.07341 2104.629883 120.072403 2505.290039 120.081017 43802.679688 131.085114 2915.199951 146.060623 6853.870117 148.112061 16222.990234 164.071167 2522.120117 192.101898 66356.609375 234.801102 1763.699951 272.579407 1324.969971 END IONS BEGIN IONS TITLE=CCMSLIB00016299520 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-3-11(2)15(21)18-13(16(22)17-10-14(19)20)9-12-7-5-4-6-8-12/h3-8,13H,9-10H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)/b11-3+/t13-/m0/s1 INCHIAUX=MUPHGNVXFWPXAO-TWXILYBASA-N PUBMED=AP_189.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299520 SCANS=14142 50.757259 1069.869995 60.671001 1278.339966 66.195953 1185.050049 85.07618 1329.369995 90.977226 4190.160156 100.340118 1265.810059 118.065071 1978.72998 130.065262 12179.209961 132.080887 33003.820312 142.065186 3052.01001 143.073013 5286.899902 144.080994 4604.509766 157.076218 2560.719971 158.083603 8704.200195 158.704071 1608.550049 159.078766 1995.780029 159.09169 36408.859375 160.075867 4239.27002 167.060928 1855.5 170.05983 8652.490234 174.091095 5601.779785 185.070938 61326.519531 187.122391 1847.119995 188.072235 2244.790039 202.073608 1534.569946 203.081497 14853.219727 216.101883 12179.570312 225.763535 1387.290039 231.112686 121716.25 259.107178 8667.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016299522 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-glutamate (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C)O INCHI=InChI=1S/C13H20N2O7/c1-6(2)11(19)15-10(7(3)16)12(20)14-8(13(21)22)4-5-9(17)18/h7-8,10,16H,1,4-5H2,2-3H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)/p-2/t7-,8+,10+/m1/s1 INCHIAUX=FIFKEADJPXYYBN-WEDXCCLWSA-L PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299522 SCANS=14143 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299524 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-9(7-11(17)18)12(19)15-8(13(20)21)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-1/t8-,9-/m0/s1 INCHIAUX=IRHDMNFVCAKDEP-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299524 SCANS=14144 50.365829 1122.069946 50.567982 1349.02002 51.707451 1421.160034 56.05024 5235.759766 61.00856 3055.540039 61.011539 56505.460938 69.339394 1348.290039 78.636673 1271.949951 84.045151 12303.650391 84.396233 1309.319946 85.618423 1452.359985 88.314377 1418.800049 100.039597 2175.02002 102.055458 7015.040039 104.05323 3642.73999 107.056778 1499.780029 116.070549 2264.100098 128.07077 86653.0 130.032578 3973.969971 130.050171 9016.179688 140.148148 1518.699951 146.080872 2154.77002 148.060425 14065.389648 150.058838 2266.330078 151.334457 1590.630005 156.065063 4008.030029 158.02713 5420.25 165.06575 2944.22998 168.065918 1594.900024 173.092499 2812.379883 174.076065 4466.600098 174.90741 1544.430054 175.24588 1703.290039 176.07402 167571.546875 177.07756 1884.98999 204.06897 4738.25 211.071274 1865.660034 213.069962 4750.629883 216.069855 3745.530029 291.152893 1717.25 303.118561 8088.77002 338.776611 1629.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299526 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-threonine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:2707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299526 SCANS=14145 50.85313 1044.069946 54.870251 1356.670044 56.44603 1247.150024 58.074001 1200.469971 58.479118 1224.560059 58.995762 1802.310059 71.086113 2225.23999 74.006691 11625.959961 75.633324 1333.050049 75.852379 1431.380005 76.022141 4409.839844 78.176422 1176.77002 88.112671 21128.5 102.001411 13535.379883 102.037712 4462.830078 104.05336 2110.090088 111.55938 1444.040039 125.559196 1506.030029 142.12233 2420.73999 143.118027 4656.379883 146.027115 34507.761719 148.042831 14624.30957 174.022003 6080.100098 189.105591 16117.849609 192.068481 2019.150024 215.083649 2277.469971 217.100708 6267.060059 220.063721 60365.820312 259.378357 1311.98999 261.127045 4066.649902 289.119659 2043.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016299528 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299528 SCANS=14146 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016299530 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299530 SCANS=14147 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016299533 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299533 SCANS=14148 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299534 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:3110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299534 SCANS=14149 61.59745 1149.430054 63.097462 1104.160034 63.285412 1347.390015 76.060341 1284.22998 86.208054 1374.5 89.059853 1486.439941 92.546753 2580.030029 99.044449 3337.139893 105.045647 1426.329956 112.087486 1596.089966 116.070717 2294.439941 134.060135 1440.040039 138.047028 1493.73999 144.044403 12904.339844 162.05481 2401.610107 163.827454 1840.890015 188.03421 57377.941406 197.523224 1765.810059 216.06543 49010.339844 234.075836 11897.5 349.233368 3046.5 349.320923 3201.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016299536 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-leucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-8(2)6-10(14(21)22)16-13(20)9(7-12(18)19)15-11(17)4-5-23-3/h8-10H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-1/t9-,10-/m0/s1 INCHIAUX=BWNCOCLHQJOODT-UWVGGRQHSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299536 SCANS=14150 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299538 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C14H20N4O5/c1-7(2)11(18-12(20)8(3)19)13(21)17-10(14(22)23)4-9-5-15-6-16-9/h5-7,10-11H,4H2,1-3H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NQIHQPNOQDUAQE-QWRGUYRKSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299538 SCANS=14151 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016299540 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=RXAYUNVPODXIGI-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299540 SCANS=14152 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299542 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-isoleucine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)12(14(22)23)16-13(21)9(6-11(19)20)15-10(18)5-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t7-,8?,9-,12-/m0/s1 INCHIAUX=ISHPNCBYHQWJIS-QIBUCQJQSA-N PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299542 SCANS=14153 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299544 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-glutamate (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-9(6-16)12(20)15-8(13(21)22)3-4-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/t8-,9+/m0/s1 INCHIAUX=YIVCFCJSSQXDDW-DTWKUNHWSA-L PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299544 SCANS=14154 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299546 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299546 SCANS=14155 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299548 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-8(2)12(14(24)25)19-13(23)10(16)5-4-6-20(15(17)18)11(22)7-9(3)21/h8-10,12,21H,4-7,16H2,1-3H3,(H3,17,18)(H,19,23)(H,24,25)/t9?,10-,12-/m0/s1 INCHIAUX=RBSWQCDPTFRQSH-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299548 SCANS=14156 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299550 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-methionine_L-aspartic acid (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-24(21-22-38-2)28(35)31-25(29(36)37)23-27(33)34/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/b11-10-/t24-,25-/m0/s1 INCHIAUX=WXNZESFDMHZMLN-HEWLLZEPSA-N PUBMED=AP_189.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299550 SCANS=14157 53.710251 1438.130005 55.442551 1650.410034 56.050289 1687.869995 61.418591 1863.670044 79.70826 1757.640015 85.705582 1711.72998 92.553711 3607.340088 104.053238 5610.22998 121.100151 1916.800049 126.038383 2051.97998 133.031876 7493.509766 143.0858 2813.77002 145.101807 1858.959961 147.11734 2018.439941 150.058456 24524.810547 157.102432 2970.840088 158.861847 2437.22998 159.116348 3072.5 185.133072 2572.399902 199.148422 4329.359863 209.132751 8215.450195 211.148727 2856.540039 213.165131 2630.350098 223.14801 2243.709961 225.163605 3177.77002 227.143585 4685.75 227.179153 2169.48999 232.099396 2480.52002 239.747849 1842.339966 295.207397 1976.189941 319.242615 11437.790039 337.251984 25480.570312 460.59256 2232.030029 486.304016 36331.96875 504.313782 9875.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016299552 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299552 SCANS=14158 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299554 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299554 SCANS=14159 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299556 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299556 SCANS=14160 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299559 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299559 SCANS=14161 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299560 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299560 SCANS=14162 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299562 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299562 SCANS=14163 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299565 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299565 SCANS=14164 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299566 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299566 SCANS=14165 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299568 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)22-16(19(26)23-18(12(3)24)20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=LPXKTZJWVRDQDY-PUECVXPYSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299568 SCANS=14166 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016299570 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-threonine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)22-16(19(26)23-18(12(3)24)20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=LPXKTZJWVRDQDY-PUECVXPYSA-N PUBMED=AP_189.mzML:scan:1915 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299570 SCANS=14167 50.420879 1273.209961 56.95192 1242.130005 79.973579 1313.839966 86.09697 9354.55957 102.055794 1917.790039 108.464371 1557.640015 114.205276 1744.22998 117.05761 3090.840088 130.064896 13593.230469 132.070847 2128.179932 132.080872 40187.351562 142.065201 5537.470215 144.080414 4428.529785 157.076736 1752.219971 158.084229 13628.620117 158.095734 2667.620117 158.117691 5897.77002 159.091675 55523.460938 160.076004 3477.300049 170.059891 9375.730469 185.070862 63659.710938 188.070511 3522.02002 195.73494 1611.459961 203.081757 15681.080078 207.067978 1994.609985 231.112671 169622.296875 259.10733 21638.630859 301.155304 1958.609985 339.7146 1780.170044 END IONS BEGIN IONS TITLE=CCMSLIB00016299572 PEPMASS=412.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-threonine (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)22-16(19(26)23-18(12(3)24)20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=LPXKTZJWVRDQDY-PUECVXPYSA-N PUBMED=AP_189.mzML:scan:1929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299572 SCANS=14168 51.271839 1141.650024 67.291237 1328.380005 88.017014 1420.439941 101.706589 1392.170044 118.707542 1508.819946 177.086548 1623.369995 181.072983 3398.800049 203.72879 1528.689941 226.104492 2922.169922 270.841492 1697.829956 299.100189 38644.871094 335.991547 1597.47998 366.141205 2206.01001 393.219604 1750.560059 412.184326 43670.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016299574 PEPMASS=369.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-cysteine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-13(8-11-3-5-12(20)6-4-11)16(22)19-14(9-25)17(23)24/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=HFMGVZMDCKPFCU-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299574 SCANS=14169 52.645672 1222.290039 80.582047 1412.52002 84.956558 1551.26001 91.374207 1212.119995 92.016411 1739.400024 103.054527 3717.340088 104.053223 5944.640137 105.069969 1539.609985 119.073288 3284.909912 120.081146 43975.25 131.085739 2369.790039 131.718658 1585.699951 146.060165 6660.490234 148.112061 18498.359375 148.97818 1432.650024 150.058517 2719.5 164.071121 2753.02002 176.073685 1513.199951 178.646652 1471.599976 186.76767 1435.25 192.101883 67273.617188 282.000824 1518.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016299576 PEPMASS=369.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-cysteine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-13(8-11-3-5-12(20)6-4-11)16(22)19-14(9-25)17(23)24/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=HFMGVZMDCKPFCU-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299576 SCANS=14170 56.050388 6243.399902 61.011539 21249.400391 62.776402 1393.75 64.742172 1591.310059 65.36174 1427.390015 67.630363 1267.400024 70.653816 1524.930054 73.348663 1511.800049 76.911926 1562.180054 91.054993 4102.589844 92.547752 1801.589966 93.070549 5529.660156 103.054657 19197.230469 104.053291 29187.310547 105.07029 6793.319824 118.064842 2214.840088 119.073303 18741.369141 120.081093 272523.53125 128.070877 27434.400391 131.085556 13181.429688 133.032425 8489.490234 146.06012 31039.259766 148.112122 91409.078125 150.058548 17313.900391 151.978058 1737.25 164.070862 15216.280273 166.086441 3620.620117 176.074081 46751.359375 187.354736 1582.589966 192.101913 372244.34375 204.070999 1931.199951 220.096573 7557.069824 275.103516 2720.840088 321.144318 3752.889893 350.932098 1991.27002 366.242065 1790.109985 392.616058 1662.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016299578 PEPMASS=573.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-phenylalanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-28(26-31(37)38)32(39)35-29(33(40)41)25-27-22-19-18-20-23-27/h9-10,18-20,22-23,28-29H,2-8,11-17,21,24-26H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/p-1/b10-9-/t28-,29-/m0/s1 INCHIAUX=AHJYZVXWWCMWGK-ZZMAAMMKSA-M PUBMED=AP_189.mzML:scan:3079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299578 SCANS=14171 54.979912 1651.890015 81.070633 2529.939941 81.147522 1605.890015 93.070511 2409.219971 105.070328 2743.899902 107.086243 3020.850098 107.994598 1780.839966 119.085953 3001.97998 119.405434 2122.139893 120.081131 34726.519531 131.085541 3191.530029 133.101654 3374.449951 134.748688 1903.550049 135.116333 3335.01001 143.085678 3860.330078 145.101486 2622.51001 157.101898 3192.860107 159.116882 5558.47998 166.073227 4241.910156 166.086288 44852.96875 171.116623 3858.75 183.117142 3546.820068 185.132889 3858.800049 186.956299 2370.580078 199.148117 5045.129883 209.132477 12816.450195 211.149139 2544.719971 213.163513 5280.120117 222.064758 1997.400024 223.148819 2216.280029 227.143524 9798.730469 227.178574 2871.639893 229.157898 2607.030029 237.164444 2283.929932 241.196259 3242.850098 248.128021 5356.950195 261.418121 2376.149902 265.199188 2000.430054 319.241119 15257.799805 337.252838 37592.589844 459.887238 2166.48999 485.653137 2310.73999 502.331512 64931.75 520.340027 9812.55957 597.239441 2084.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016299580 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-10(18)15-9(4-5-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=NNEKMVQMHQBABC-PTRXPTGYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299580 SCANS=14172 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299582 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)19-10(5-4-6-18-15(16)17)13(23)20-11(8-21)14(24)25/h9-11,21H,3-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=JVJKYMNKBBZMQG-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299582 SCANS=14173 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299584 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299584 SCANS=14174 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299586 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m1/s1 INCHIAUX=CYVRFMWBVLNUTE-CFUOYWMPSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299586 SCANS=14175 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299588 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-4-6(2)9(15)13-8(5-14)10(16)12-7(3)11(17)18/h4,7-8,14H,5H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/b6-4+/t7-,8+/m0/s1 INCHIAUX=XBECSKKFRLPAQU-VJYOWIMYSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299588 SCANS=14176 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016299590 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QBZZVYAZSA-N PUBMED=AP_189.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299590 SCANS=14177 59.226719 1394.530029 70.065964 54817.949219 72.845001 1579.02002 92.553963 1920.030029 98.096992 31202.919922 114.055527 20210.609375 114.550087 1520.800049 121.017509 1708.51001 130.065338 39594.839844 142.08638 411542.125 146.060272 4667.149902 159.091583 4176.5 170.060318 6664.450195 170.081268 23353.800781 171.707077 1555.290039 185.071075 27288.130859 188.070694 10783.259766 282.123596 26626.609375 289.086548 3691.959961 310.119568 4533.810059 310.155518 17643.929688 328.130524 1651.420044 328.165314 31467.480469 356.160736 4506.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016299592 PEPMASS=347.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-histidine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H22N4O4/c1-2-3-4-7-15(22)20-13(9-12-10-18-11-19-12)16(23)21-8-5-6-14(21)17(24)25/h1,10-11,13-14H,3-9H2,(H,18,19)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=QQAVKGQQGDDGCW-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299592 SCANS=14178 53.310719 1214.599976 53.393501 1338.579956 56.798641 1223.569946 72.081444 2290.090088 83.061028 5765.390137 84.08152 4529.819824 91.054817 23518.859375 95.060997 110653.453125 102.05558 2763.959961 104.767349 1737.449951 106.256538 1733.819946 107.049606 2900.090088 112.087357 253690.140625 112.112419 11160.280273 113.07122 2588.0 116.071129 3081.780029 119.049492 29312.660156 121.064919 9674.370117 122.071564 38343.238281 123.092232 3070.52002 129.138977 3170.459961 130.086472 5342.790039 135.067978 18654.230469 136.075851 86205.65625 138.066391 6272.660156 138.880966 1608.459961 144.080658 11119.009766 144.102371 3511.929932 145.105438 2813.120117 147.080856 5063.339844 155.117783 1990.790039 155.637802 1578.02002 162.055115 28231.939453 164.107239 23143.099609 175.119583 2494.780029 180.065811 5696.470215 184.106644 1580.900024 187.109055 1871.199951 194.080017 8579.080078 208.096878 85919.65625 214.134827 2476.340088 217.236618 1764.939941 223.136215 1817.109985 242.949051 1524.47998 258.123352 1659.51001 273.181274 1594.869995 284.196808 2937.850098 301.129456 43620.550781 328.24823 1612.76001 329.161438 10652.900391 330.23761 2503.629883 347.1716 167445.546875 347.209351 10413.740234 347.263306 26986.730469 363.260529 2138.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016299594 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-N PUBMED=AP_189.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299594 SCANS=14179 51.240028 1278.869995 53.942478 1244.680054 56.050369 15758.830078 67.054916 1629.680054 68.52832 1310.400024 76.02243 7563.109863 82.029381 3547.48999 84.045067 156248.625 84.081497 5532.700195 85.029114 6110.689941 86.0065 1490.910034 86.517883 1438.060059 92.547508 2887.27002 100.039833 5973.060059 102.055412 5040.319824 102.166023 1468.089966 104.787354 1573.449951 105.000763 2462.719971 112.076088 12139.75 122.027283 40112.578125 128.034363 8845.870117 128.070801 297143.25 130.049881 18726.990234 132.011353 4673.350098 133.032516 2953.959961 142.032166 29554.619141 148.042801 12708.209961 150.058701 2362.120117 155.045441 2508.070068 156.065536 117757.09375 170.026855 5458.790039 174.076187 220756.09375 181.07341 2885.550049 182.057526 2673.879883 184.060349 4298.910156 187.053619 4879.180176 188.037811 20213.859375 195.022827 6409.52002 202.071167 23637.150391 213.032928 46310.300781 215.048355 10692.129883 231.044083 3044.550049 233.059189 19745.720703 237.062424 2739.540039 241.027939 15592.719727 241.063797 16520.630859 259.039368 14428.0 259.074158 11558.780273 261.090332 2119.159912 282.121368 30165.199219 287.068634 9412.879883 305.079102 14029.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299596 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-7(2)4-9(15)13-8(6-14)11(18)12-5-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m1/s1 INCHIAUX=VMYZFKIQDYFBJF-BRFYHDHCSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299596 SCANS=14180 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016299598 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h4-5,7-8,14H,3,6H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/b5-4+/t7-,8+/m0/s1 INCHIAUX=RDLGBKKCPUTDDN-ODAVYXMRSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299598 SCANS=14181 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016299600 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(12(17)18)14-11(16)8(3)13-9(15)5-6-19-4/h7-8,10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=DNEPIUPIRIVNQN-WPRPVWTQSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299600 SCANS=14182 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016299602 PEPMASS=525.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C29H52N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)30-24(28(34)35)22-26(33)31-27(23(2)3)29(36)37/h11-12,23-24,27H,4-10,13-22H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/p-1/b12-11-/t24-,27-/m0/s1 INCHIAUX=YXXHARFLJLUSCR-BPLKABRVSA-M PUBMED=AP_189.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299602 SCANS=14183 54.590382 1789.699951 54.754089 1628.430054 59.980431 1622.48999 72.081619 12514.389648 81.284889 1616.47998 88.973572 1950.560059 91.222511 1806.890015 93.070862 2480.679932 98.557564 1799.680054 103.492172 1712.140015 105.070107 2842.449951 107.085693 2944.27002 118.086632 20482.119141 119.085274 2498.590088 131.0858 3729.800049 131.899323 1867.219971 133.101257 3526.26001 135.116425 2139.320068 141.720428 2138.26001 147.116776 3563.929932 157.101059 4844.080078 159.11702 6966.399902 171.117279 3363.100098 185.133286 2592.659912 199.148361 4826.390137 200.127762 4233.299805 201.165955 1781.290039 209.132553 9214.120117 213.164337 5369.709961 223.148209 2007.589966 227.143036 5351.72998 237.164398 2504.649902 241.194763 1885.579956 252.883026 2079.820068 267.78891 2086.389893 295.240967 2025.819946 305.432312 1954.119995 319.241913 13908.25 337.252319 30091.070312 454.331909 65376.71875 470.802612 2266.060059 472.343109 18663.310547 508.363647 2318.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016299604 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-proline (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-9(2)12(15-11(17)6-8-21-3)13(18)16-7-4-5-10(16)14(19)20/h9-10,12H,4-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=OBTOROANTCXRQR-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299604 SCANS=14184 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299606 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299606 SCANS=14185 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299608 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299608 SCANS=14186 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299610 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299610 SCANS=14187 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299612 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299612 SCANS=14188 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299614 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H27N3O5/c1-2-3-4-9-18(25)22-17(12-24)19(26)23-16(20(27)28)10-13-11-21-15-8-6-5-7-14(13)15/h5-8,11,16-17,21,24H,2-4,9-10,12H2,1H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=WRJJUQJJPSGPNU-IRXDYDNUSA-N PUBMED=AP_189.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299614 SCANS=14189 55.51112 1331.76001 57.8848 1267.349976 67.166763 1352.589966 69.070686 2767.959961 79.332573 1441.170044 86.096931 4778.910156 87.539307 1548.420044 88.001953 1296.640015 102.055367 11047.25 111.536621 1793.02002 121.856194 1637.410034 130.065384 1983.209961 130.086365 11917.910156 132.080948 4060.5 146.060333 8948.219727 150.533096 1368.540039 157.876343 1551.180054 158.117554 73135.953125 159.091675 24739.460938 188.070679 30076.150391 205.097031 8411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016299616 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-YUIIUQSRSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299616 SCANS=14190 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016299618 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-YUIIUQSRSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299618 SCANS=14191 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016299619 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-2-3-4-5-9(15)12-6-10(16)13-8(7-14)11(17)18/h8,14H,2-7H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t8-/m0/s1 INCHIAUX=BQFUXAWJSDFRJS-QMMMGPOBSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299619 SCANS=14192 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016299621 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-tryptophan (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C19H23N3O7/c1-29-7-6-16(23)21-15(19(27)28)9-17(24)22-14(18(25)26)8-11-10-20-13-5-3-2-4-12(11)13/h2-5,10,14-15,20H,6-9H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/p-1/t14-,15-/m0/s1 INCHIAUX=ABASKCDKAPEGRZ-GJZGRUSLSA-M PUBMED=AP_189.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299621 SCANS=14193 59.456089 1423.319946 68.405884 1572.569946 77.473518 1555.839966 80.064789 1670.079956 84.045059 2196.469971 85.504837 1818.660034 102.055298 2318.909912 117.057457 1677.400024 121.785027 1676.339966 129.104095 1433.890015 130.065292 19913.740234 132.080887 33407.988281 142.065048 4620.740234 144.079987 3880.590088 148.060699 3232.25 157.076538 1992.680054 158.08371 10921.179688 159.09166 39435.898438 160.075714 5535.669922 167.060959 2311.080078 170.059631 10167.469727 185.070908 59774.671875 202.073212 2194.419922 203.081543 14199.969727 229.56842 1877.959961 231.112732 140238.125 259.108093 11775.080078 317.113312 2017.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299624 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(6-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t7?,8-,9+,12+/m1/s1 INCHIAUX=SPDWKSMUFKRETE-CDLSRNGISA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299624 SCANS=14194 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299626 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12+/m1/s1 INCHIAUX=LNGYVOHLILPFCO-PWSUYJOCSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299626 SCANS=14195 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016299627 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12+/m1/s1 INCHIAUX=LNGYVOHLILPFCO-PWSUYJOCSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299627 SCANS=14196 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016299629 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12+/m1/s1 INCHIAUX=LNGYVOHLILPFCO-PWSUYJOCSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299629 SCANS=14197 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299631 PEPMASS=523.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H50N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(32)30-24(23-27(33)34)28(35)31-22-19-20-25(31)29(36)37/h9-10,24-25H,2-8,11-23H2,1H3,(H,30,32)(H,33,34)(H,36,37)/b10-9-/t24-,25-/m0/s1 INCHIAUX=YPVBQVOWVBRJEF-PLKMIOEASA-N PUBMED=AP_189.mzML:scan:2718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299631 SCANS=14198 51.9561 1642.939941 66.413612 1437.609985 69.186852 1635.300049 70.066063 4963.209961 110.628342 1696.060059 116.070831 21226.769531 145.116852 1709.0 146.22612 2189.699951 164.531799 2016.160034 198.113159 5455.930176 209.132095 3312.300049 213.165009 4066.620117 227.14389 2444.570068 227.17984 2810.98999 261.314697 2075.52002 319.2435 3406.0 337.254028 7226.890137 452.315063 45390.429688 470.32605 15258.040039 488.337799 7129.200195 506.348145 2728.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299633 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14+/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-CTVYXODSSA-N PUBMED=AP_189.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299633 SCANS=14199 59.192089 1453.579956 70.065964 116499.742188 70.338898 1361.949951 91.471893 1487.420044 96.081306 2062.949951 98.096947 63552.609375 105.070297 1620.719971 109.183289 1478.920044 114.055359 40296.960938 116.070992 42271.011719 119.073036 2916.169922 120.081139 42747.101562 128.049759 3535.23999 131.085693 2712.419922 140.95787 1693.719971 142.08638 829684.1875 146.060074 43611.75 148.112045 15974.099609 149.454971 1821.560059 164.069733 1950.109985 170.081192 61590.390625 176.433578 1742.050049 192.102005 55737.859375 215.118103 41577.089844 243.112885 71281.8125 271.106506 5263.990234 289.12146 3254.23999 289.154419 16162.469727 314.061462 1755.27002 335.155853 1990.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299635 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)12-7(2)10(16)13-8(6-14)11(17)18/h3,7-8,14H,1,4-6H2,2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=AMOXMCUERFISKZ-YUMQZZPRSA-N PUBMED=AP_189.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299635 SCANS=14200 53.944561 1262.650024 56.21677 1094.030029 64.20356 1346.300049 68.336647 1089.890015 70.065964 13732.769531 88.517212 1264.0 96.604729 1446.319946 98.096947 8095.0 114.05542 5338.549805 131.063858 3369.629883 139.086746 11950.040039 142.086365 118761.671875 167.049026 1597.469971 167.081696 17512.609375 170.080826 12115.110352 177.069016 9797.759766 198.63443 1422.849976 213.08754 1871.469971 213.123703 3379.459961 259.110596 5835.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016299637 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-10(20)3-8-15(22)18-11(2)16(23)19-14(17(24)25)9-12-4-6-13(21)7-5-12/h4-7,11,14,21H,3,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t11-,14-/m0/s1 INCHIAUX=ZSVVDSAXOCBSDL-FZMZJTMJSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299637 SCANS=14201 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016299639 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299639 SCANS=14202 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299641 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299641 SCANS=14203 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299643 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299643 SCANS=14204 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016299645 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-7(2)4-9(15)12-5-10(16)13-8(6-14)11(17)18/h7-8,14H,3-6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=RGYANLDCDSTXOG-MQWKRIRWSA-N PUBMED=AP_189.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299645 SCANS=14205 58.066002 1624.109985 58.476891 1192.459961 63.99794 1223.089966 69.070747 11832.419922 74.024467 7986.069824 86.097076 9098.330078 90.055313 2122.860107 92.553123 1397.829956 96.677139 1114.400024 102.05545 40672.050781 112.076271 6419.819824 114.128113 5233.850098 115.304863 1170.319946 116.071289 2109.320068 129.102402 2493.98999 130.086472 29415.480469 158.117584 239995.078125 186.112793 5569.740234 215.139557 2123.389893 248.325256 1517.930054 248.682739 1370.040039 261.143372 1787.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016299647 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-aspartic acid (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(33)32-23-20-21-26(32)29(36)31-25(30(37)38)24-28(34)35/h25-26H,2-24H2,1H3,(H,31,36)(H,34,35)(H,37,38)/t25-,26-/m0/s1 INCHIAUX=SDXUHMGAULCVLT-UIOOFZCWSA-N PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299647 SCANS=14206 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016299649 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)19-14(16(22)18-11(3)17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=RSMZCWSOPGXLOZ-FZMZJTMJSA-N PUBMED=AP_189.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299649 SCANS=14207 51.4515 1199.599976 57.052151 1153.680054 58.46542 1142.339966 60.46825 1265.869995 72.081818 5258.209961 78.750526 1468.76001 87.829887 1323.73999 98.288567 1436.75 103.054832 3602.26001 105.070183 1471.23999 117.183868 1250.209961 119.073502 2266.070068 120.08107 65266.179688 131.085754 2896.419922 146.060104 9513.570312 148.112183 23658.630859 148.123398 2016.579956 159.507263 1347.829956 164.071442 3362.830078 192.101868 121983.5 220.097733 4504.850098 246.396149 1659.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299651 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)19-14(16(22)18-11(3)17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=RSMZCWSOPGXLOZ-FZMZJTMJSA-N PUBMED=AP_189.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299651 SCANS=14208 50.757931 1184.300049 53.72023 1175.77002 59.620468 1306.160034 71.448303 1325.630005 74.501373 1137.290039 77.025124 1129.150024 77.329308 1145.079956 91.422302 1316.98999 93.988319 1560.099976 100.075974 7105.740234 101.060013 5362.580078 103.054649 3830.330078 117.862808 1409.790039 118.086647 12890.709961 119.072746 2412.100098 120.081093 42543.441406 131.086136 2887.040039 133.082382 1337.689941 134.762238 1294.670044 134.990952 1405.569946 146.060226 4745.910156 148.112396 15174.419922 164.070709 2037.810059 192.101883 73145.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016299652 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299652 SCANS=14209 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299654 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299654 SCANS=14210 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299656 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299656 SCANS=14211 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299658 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299658 SCANS=14212 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299660 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-UMNHJUIQSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299660 SCANS=14213 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299662 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-isoleucine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-UMNHJUIQSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299662 SCANS=14214 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016299664 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11-/m0/s1 INCHIAUX=JTPJWNSMAJVYCL-SEUFLZDSSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299664 SCANS=14215 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016299666 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LHZOEEZGQCPVFP-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299666 SCANS=14216 56.750038 1512.109985 57.16563 1294.530029 70.062309 2499.75 70.065933 30733.970703 78.990547 1698.599976 84.984253 1612.23999 98.042793 1713.160034 98.096916 19731.160156 104.802094 1643.670044 113.170731 1433.02002 114.055344 10832.269531 118.720413 1906.52002 128.070297 1766.219971 134.701477 1596.969971 142.086334 257198.09375 148.04306 3167.899902 162.055099 12913.790039 170.081268 17696.869141 175.727478 1653.599976 231.112778 10491.160156 244.977417 1425.48999 259.10788 19183.039062 305.148895 4892.149902 341.065216 2256.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016299668 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-threonine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(18)16-6-4-5-10(16)13(19)15-12(9(3)17)14(20)21/h8-10,12,17H,4-7H2,1-3H3,(H,15,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=HHKHMZLRUMFQKJ-SCVCMEIPSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299668 SCANS=14217 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299670 PEPMASS=317.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-glutamate_L-serine (known isomers: 30; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H20N2O7/c1-2-3-4-10(17)14-8(12(19)20)5-6-11(18)15-9(7-16)13(21)22/h2,8-9,16H,1,3-7H2,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=RVCFUQYQCXZGHP-IUCAKERBSA-M PUBMED=AP_189.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299670 SCANS=14218 57.90443 1108.130005 70.065804 4248.720215 84.045052 1688.27002 92.596489 1293.5 98.09726 1426.849976 99.0448 1423.969971 116.071098 2787.639893 130.749924 1334.719971 142.086411 24127.380859 170.081406 2165.959961 179.080704 3571.610107 207.077652 2891.23999 225.086761 1879.439941 300.224823 1677.310059 317.160919 5880.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016299672 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)14-10(8(4)15)11(17)13-7(3)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=VUKDFZTYCQWUPG-XKSSXDPKSA-N PUBMED=AP_189.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299672 SCANS=14219 57.055561 989.200012 68.095779 1152.449951 69.070587 5375.419922 70.262497 1293.51001 74.024307 5410.290039 86.096947 4265.129883 95.52462 1366.050049 102.055428 27278.560547 112.075867 3299.699951 112.112793 1357.560059 114.128143 3278.929932 116.070923 1270.390015 122.014618 1340.660034 129.138702 1224.51001 130.086411 22626.230469 144.102081 3361.73999 158.117599 160778.59375 186.112381 3659.649902 275.105194 1793.369995 278.550629 1494.780029 END IONS BEGIN IONS TITLE=CCMSLIB00016299674 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-glutamate (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(16-10(18)6-8(3)17)13(21)15-9(14(22)23)4-5-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-2/t8?,9-,12-/m0/s1 INCHIAUX=QXPXXKAHTLPPDZ-XSSOSWMYSA-L PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299674 SCANS=14220 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299676 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartate_L-threonine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(5-10(18)19)12(20)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t7-,8+,11+/m1/s1 INCHIAUX=BAGVQLCKVUQJCJ-FYBVGQRMSA-M PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299676 SCANS=14221 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299678 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=UAMVYLSMLKZPDR-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299678 SCANS=14222 56.717789 1171.26001 57.543301 1259.540039 61.011532 8449.320312 65.524292 1235.97998 69.285248 1313.23999 70.062424 2006.719971 70.065948 37546.390625 71.460388 1149.699951 79.616577 1803.349976 82.029167 1588.619995 98.096992 24756.949219 104.053207 3120.540039 114.05542 17472.460938 116.070717 4178.799805 116.527344 1555.890015 128.071335 2578.330078 140.436569 1416.209961 142.086349 318483.71875 151.087067 7178.029785 164.233429 1542.609985 167.066254 1665.339966 169.060867 1800.530029 170.081223 32269.689453 176.074265 4271.779785 179.081512 17136.449219 180.279388 1436.97998 197.092499 6154.689941 201.105072 1677.25 225.086426 10904.120117 227.084579 7424.640137 250.526443 1402.880005 271.13031 1714.170044 273.125641 7097.959961 319.127625 1860.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016299680 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(18(24)25)20-17(23)14(19-15(22)8-9-26-3)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=PPTQKSVGTQZFLA-HOCLYGCPSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299680 SCANS=14223 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016299682 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(18(24)25)20-17(23)14(19-15(22)8-9-26-3)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=PPTQKSVGTQZFLA-HOCLYGCPSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299682 SCANS=14224 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016299684 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)15-9(5-6-11(18)19)13(21)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=LICYSENNCACVDG-AGROOBSYSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299684 SCANS=14225 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299686 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=JINVPVVZLAKZFM-NHCYSSNCSA-N PUBMED=AP_189.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299686 SCANS=14226 52.740211 1169.01001 55.055061 6053.029785 58.065979 3136.429932 61.696609 1178.160034 61.735981 1405.079956 69.070641 17485.630859 72.081627 32792.25 74.024452 14179.099609 82.375298 1345.300049 85.59201 1494.27002 86.092209 3254.23999 86.097153 43918.359375 88.040131 2597.199951 90.05587 1969.339966 90.452843 1465.670044 98.060608 16807.25 100.112503 9501.219727 102.055496 75146.75 108.066467 1595.699951 112.076141 9355.030273 114.12838 9675.049805 116.071007 87619.023438 118.086533 4205.339844 130.086426 60194.96875 132.102219 6210.939941 144.102051 272286.3125 158.117661 453215.65625 172.097046 16381.860352 186.112671 22872.429688 210.793808 1478.109985 211.144196 4972.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299688 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-serine (known isomers: 19; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=JINVPVVZLAKZFM-NHCYSSNCSA-N PUBMED=AP_189.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299688 SCANS=14227 57.05257 1128.060059 64.078407 1339.209961 64.143303 1252.699951 71.277397 1395.550049 115.242348 1454.900024 212.089996 7986.390137 226.104904 9287.620117 277.895447 1532.599976 325.173004 29920.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016299690 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)16-9-14(20)17-12(15(21)22)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t12-/m0/s1 INCHIAUX=BJPVQCLXAVQFKE-LBPRGKRZSA-N PUBMED=AP_189.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299690 SCANS=14228 56.003071 1210.680054 61.011608 9989.080078 61.037182 1477.02002 62.49947 1452.25 63.7239 1192.829956 75.762306 1243.160034 80.68689 1192.72998 91.054779 2813.330078 93.070686 3997.0 103.054466 8917.780273 105.070557 4142.470215 116.034103 3187.719971 119.073067 10816.589844 120.081078 124191.867188 128.070709 16929.130859 131.085968 8117.459961 146.060104 20877.0 148.112228 48119.449219 164.070541 8434.980469 176.073975 23020.429688 188.054306 1759.23999 192.101913 179756.375 207.064468 1786.060059 213.623367 1412.359985 217.589142 1412.01001 220.097733 2026.0 247.095184 1445.170044 261.086731 2023.910034 264.081207 1545.780029 307.128174 12345.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016299692 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(16-11(18)7-9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=LPFURUSZEYHWNT-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299692 SCANS=14229 56.050362 11708.519531 58.065979 3438.0 61.011551 95069.367188 69.07061 2274.280029 72.081444 3876.47998 81.021408 1390.939941 84.081627 3697.550049 86.097061 50741.171875 90.873383 1482.849976 97.05883 1337.930054 100.039787 4987.720215 102.055428 46697.960938 104.053352 16807.449219 110.858223 1781.359985 114.127937 5544.97998 116.070969 9736.370117 128.07077 158024.78125 130.032166 5443.290039 130.08667 1968.439941 132.101837 6380.350098 133.031982 3773.820068 136.793732 1452.76001 139.050156 1798.300049 146.080933 9443.669922 150.058273 11212.280273 158.027481 8778.169922 158.117584 230576.625 160.941849 1620.780029 176.074005 319079.15625 186.11203 8520.459961 195.112915 4961.589844 204.068726 17122.199219 241.119644 2907.179932 241.154327 7947.47998 243.11528 3661.060059 246.981796 1894.290039 287.160156 17365.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016299695 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(16-11(18)7-9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=LPFURUSZEYHWNT-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299695 SCANS=14230 58.93956 1236.869995 61.011559 7424.560059 69.070602 2877.860107 71.851128 1298.969971 74.024582 2175.469971 79.130287 1218.459961 86.096893 5853.620117 101.48391 1407.180054 102.055344 12500.870117 104.053299 3425.820068 104.580566 1672.109985 112.07663 1803.349976 116.070976 1981.359985 120.0811 2176.350098 121.619972 1697.969971 128.070786 12072.610352 130.086288 10181.139648 142.086426 4175.5 150.058548 2424.23999 158.117615 64787.730469 176.07402 27640.119141 186.11261 1756.540039 192.10199 1777.109985 304.263519 1597.579956 END IONS BEGIN IONS TITLE=CCMSLIB00016299697 PEPMASS=357.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(16-11(18)7-9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=LPFURUSZEYHWNT-CIZBPJNJSA-N PUBMED=AP_189.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299697 SCANS=14231 56.405949 1152.410034 62.508259 1154.310059 73.670929 1300.079956 90.977303 13894.44043 92.547813 1840.26001 93.899643 1795.119995 98.030777 1559.140015 156.076218 1593.849976 158.117142 2756.560059 216.699036 1580.150024 220.934387 15551.900391 226.105087 4024.540039 244.061081 30159.539062 287.161224 2057.709961 288.922119 2770.0 357.101135 2345.149902 357.145142 45492.929688 367.890961 1632.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299699 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)17-11-15(20)18-13(16(21)22)10-12-7-5-4-6-8-12/h3-9,13H,2,10-11H2,1H3,(H,17,19)(H,18,20)(H,21,22)/b9-3+/t13-/m0/s1 INCHIAUX=AHFVIAMNPOWQQC-FOWFJEMPSA-N PUBMED=AP_189.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299699 SCANS=14232 50.757259 1069.869995 60.671001 1278.339966 66.195953 1185.050049 85.07618 1329.369995 90.977226 4190.160156 100.340118 1265.810059 118.065071 1978.72998 130.065262 12179.209961 132.080887 33003.820312 142.065186 3052.01001 143.073013 5286.899902 144.080994 4604.509766 157.076218 2560.719971 158.083603 8704.200195 158.704071 1608.550049 159.078766 1995.780029 159.09169 36408.859375 160.075867 4239.27002 167.060928 1855.5 170.05983 8652.490234 174.091095 5601.779785 185.070938 61326.519531 187.122391 1847.119995 188.072235 2244.790039 202.073608 1534.569946 203.081497 14853.219727 216.101883 12179.570312 225.763535 1387.290039 231.112686 121716.25 259.107178 8667.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016299701 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)19-11(8-21)13(23)20-10(14(24)25)5-4-6-18-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=WZXDAHYTBZWTIJ-DVRYWGNFSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299701 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299701 SCANS=14233 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299703 PEPMASS=379.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-tyrosine (known isomers: 12; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C20H30N2O5/c1-4-5-6-7-17(24)22-18(13(2)3)19(25)21-16(20(26)27)12-14-8-10-15(23)11-9-14/h8-11,13,16,18,23H,4-7,12H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t16-,18-/m0/s1 INCHIAUX=BZOSEORVXMVDLY-WMZOPIPTSA-N PUBMED=AP_189.mzML:scan:3083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299703 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299703 SCANS=14234 50.860199 1314.310059 51.154259 1240.810059 69.070831 1620.5 71.284363 1230.930054 81.366959 1497.189941 86.092796 2056.580078 86.097153 18203.460938 103.054703 2046.719971 105.033798 1880.099976 106.460579 1490.160034 120.081047 34728.308594 120.089203 2564.649902 131.086517 2319.280029 135.129471 1367.949951 136.092117 1587.569946 146.060196 4517.430176 148.111984 11394.549805 160.13298 8540.129883 164.07103 2263.219971 192.101868 61706.148438 204.080429 1613.699951 220.096436 5142.399902 232.075317 11964.860352 250.085983 9205.669922 324.574005 1649.339966 345.505219 1828.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016299705 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=AIPNZTFXTDZEHB-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299705 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299705 SCANS=14235 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299707 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=AIPNZTFXTDZEHB-ONGXEEELSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299707 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299707 SCANS=14236 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016299709 PEPMASS=319.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(5-11(18)19)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=PQGRBCLKMPIFDG-NPPUSCPJSA-M PUBMED=AP_189.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299709 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299709 SCANS=14237 51.214111 1110.810059 62.905441 1186.329956 69.070618 2158.360107 74.024521 1670.719971 79.673897 1163.77002 86.096931 5142.22998 88.03968 1272.48999 102.055542 10491.290039 112.075768 1337.400024 130.086456 7805.410156 158.117584 70431.84375 227.396988 1405.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016299711 PEPMASS=396.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H33N3O5/c1-2-3-4-5-6-7-8-9-12-17(24)22-18(25)14-15(21)19(26)23-13-10-11-16(23)20(27)28/h2,15-16H,1,3-14,21H2,(H,27,28)(H,22,24,25)/t15-,16-/m0/s1 INCHIAUX=YGSKRGRGGVZKNZ-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299711 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299711 SCANS=14238 52.84201 1454.01001 54.551769 1298.800049 56.407982 1274.719971 69.070717 1677.189941 76.264587 1564.310059 82.722961 1370.349976 86.097031 17061.130859 102.000847 2351.23999 116.062714 1588.030029 120.081093 34892.988281 146.027267 4432.149902 146.060364 5995.160156 148.042847 2775.189941 148.112488 14553.209961 154.562088 1630.130005 158.117783 5676.370117 192.101913 88034.789062 207.608841 1693.180054 220.063766 19050.050781 220.097076 6164.799805 233.892609 2004.920044 248.060394 2288.719971 266.90683 1620.920044 288.734558 1558.0 305.186646 1720.160034 316.037201 1673.5 351.189911 2400.350098 396.160828 2443.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016299713 PEPMASS=584.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H58N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(37)34-26(23-24-28(33)36)30(38)35-27(31(39)40)21-19-20-25-32/h9-10,26-27H,2-8,11-25,32H2,1H3,(H2,33,36)(H,34,37)(H,35,38)(H,39,40)/b10-9-/t26-,27-/m0/s1 INCHIAUX=XYQATMSMZQEYJU-KHRVDXMQSA-N PUBMED=AP_189.mzML:scan:3306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299713 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299713 SCANS=14239 57.07074 2296.449951 85.101807 3256.429932 87.044594 7683.169922 89.060333 184187.078125 105.046303 1790.949951 107.07074 17070.75 130.086334 11904.5 131.070526 2813.669922 133.086029 204726.8125 151.097107 2865.689941 177.112122 68416.820312 221.138672 5911.100098 225.086136 2017.410034 226.355957 2104.129883 239.149048 6580.22998 247.749191 1975.550049 281.592651 2090.610107 283.176178 9438.25 327.201263 8346.570312 371.227356 45078.820312 387.0672 2046.73999 426.111481 2148.899902 440.312988 16296.709961 510.678833 2503.879883 518.677734 2546.449951 528.77417 2241.810059 584.425537 6331.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016299715 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)18-11(3)16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HSFVZPXADZWUSA-FZMZJTMJSA-N PUBMED=AP_189.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299715 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299715 SCANS=14240 51.4515 1199.599976 57.052151 1153.680054 58.46542 1142.339966 60.46825 1265.869995 72.081818 5258.209961 78.750526 1468.76001 87.829887 1323.73999 98.288567 1436.75 103.054832 3602.26001 105.070183 1471.23999 117.183868 1250.209961 119.073502 2266.070068 120.08107 65266.179688 131.085754 2896.419922 146.060104 9513.570312 148.112183 23658.630859 148.123398 2016.579956 159.507263 1347.829956 164.071442 3362.830078 192.101868 121983.5 220.097733 4504.850098 246.396149 1659.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299717 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)18-11(3)16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HSFVZPXADZWUSA-FZMZJTMJSA-N PUBMED=AP_189.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299717 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299717 SCANS=14241 50.757931 1184.300049 53.72023 1175.77002 59.620468 1306.160034 71.448303 1325.630005 74.501373 1137.290039 77.025124 1129.150024 77.329308 1145.079956 91.422302 1316.98999 93.988319 1560.099976 100.075974 7105.740234 101.060013 5362.580078 103.054649 3830.330078 117.862808 1409.790039 118.086647 12890.709961 119.072746 2412.100098 120.081093 42543.441406 131.086136 2887.040039 133.082382 1337.689941 134.762238 1294.670044 134.990952 1405.569946 146.060226 4745.910156 148.112396 15174.419922 164.070709 2037.810059 192.101883 73145.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016299719 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299719 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299719 SCANS=14242 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299721 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299721 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299721 SCANS=14243 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299723 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299723 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299723 SCANS=14244 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016299725 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O5S/c1-2-3-4-9(15)12-7(5-14)10(16)13-8(6-19)11(17)18/h2,7-8,14,19H,1,3-6H2,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=QTLRFONKONCURB-YUMQZZPRSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299725 SCANS=14245 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016299727 PEPMASS=557.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C29H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(32)30-25(23-27(33)34)28(35)31-24(29(36)37)21-22-38-2/h10-11,24-25H,3-9,12-23H2,1-2H3,(H,30,32)(H,31,35)(H,33,34)(H,36,37)/b11-10-/t24-,25-/m0/s1 INCHIAUX=VOOZGBUBSHSSJI-HEWLLZEPSA-N PUBMED=AP_189.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299727 SCANS=14246 53.710251 1438.130005 55.442551 1650.410034 56.050289 1687.869995 61.418591 1863.670044 79.70826 1757.640015 85.705582 1711.72998 92.553711 3607.340088 104.053238 5610.22998 121.100151 1916.800049 126.038383 2051.97998 133.031876 7493.509766 143.0858 2813.77002 145.101807 1858.959961 147.11734 2018.439941 150.058456 24524.810547 157.102432 2970.840088 158.861847 2437.22998 159.116348 3072.5 185.133072 2572.399902 199.148422 4329.359863 209.132751 8215.450195 211.148727 2856.540039 213.165131 2630.350098 223.14801 2243.709961 225.163605 3177.77002 227.143585 4685.75 227.179153 2169.48999 232.099396 2480.52002 239.747849 1842.339966 295.207397 1976.189941 319.242615 11437.790039 337.251984 25480.570312 460.59256 2232.030029 486.304016 36331.96875 504.313782 9875.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016299729 PEPMASS=362.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-lysine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N3O4/c1-13(2)17(23)21-15(10-6-7-11-20)18(24)22-16(19(25)26)12-14-8-4-3-5-9-14/h3-5,8-9,15-16H,1,6-7,10-12,20H2,2H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=WHSJASPWCMHSTM-HOTGVXAUSA-N PUBMED=AP_189.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299729 SCANS=14247 58.39806 1346.390015 59.54689 1257.51001 72.521111 1308.130005 110.071953 3252.129883 144.080872 16157.349609 156.077438 2718.0 156.10202 1701.280029 161.106964 2029.900024 202.106369 2630.97998 223.882599 1645.75 233.766068 1707.75 250.086533 1681.719971 259.608887 1605.290039 272.157471 1529.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016299731 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)18-11(6-19)13(21)17-10(14(22)23)4-9-5-15-7-16-9/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/b8-3+/t10-,11+/m0/s1 INCHIAUX=MDULFNNVXSPVBS-QPJVPDKOSA-N PUBMED=AP_189.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299731 SCANS=14248 64.229912 1171.609985 70.065903 9937.679688 70.498528 1309.560059 78.251648 1281.5 85.491287 1422.52002 98.096916 7184.350098 110.071709 17372.179688 114.055298 4836.419922 123.423653 1326.72998 136.050812 2810.48999 142.08638 91715.132812 156.076645 3533.610107 156.51358 1368.219971 162.102768 3496.810059 170.081467 3772.919922 171.500229 1589.23999 182.092667 4232.709961 204.067703 2459.459961 207.124588 3752.939941 233.102692 2245.209961 251.769485 1703.359985 279.145721 8702.80957 302.904755 1669.439941 325.151581 17986.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016299733 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10+/m1/s1 INCHIAUX=VYGKATIETMBDEK-URNYOCNJSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299733 SCANS=14249 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299735 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10+/m1/s1 INCHIAUX=VYGKATIETMBDEK-URNYOCNJSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299735 SCANS=14250 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016299737 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)19-11(8-21)13(23)20-15(17)18-7-4-6-10(16)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9?,10-,11+/m0/s1 INCHIAUX=RZDVDUHEFNAFML-QXXIUIOUSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299737 SCANS=14251 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299739 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5S/c1-2-3-4-9(15)12-8(6-19)10(16)13-7(5-14)11(17)18/h3-4,7-8,14,19H,2,5-6H2,1H3,(H,12,15)(H,13,16)(H,17,18)/b4-3+/t7-,8-/m0/s1 INCHIAUX=YUCOPBBFMNEWDW-HENSLRDNSA-N PUBMED=AP_189.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299739 SCANS=14252 63.426529 1340.359985 69.07058 1858.859985 70.065964 12858.419922 74.024307 2834.26001 74.668083 1139.640015 86.09713 6024.52002 88.13369 1329.599976 92.547859 2449.5 96.468178 1482.819946 98.097054 5695.209961 102.055367 11272.849609 108.558723 1259.589966 112.075706 1599.150024 114.055321 3385.449951 114.128304 1528.410034 116.071114 3344.340088 123.420624 1327.589966 130.086685 9286.879883 132.06601 1303.47998 142.086411 72171.742188 148.042374 1943.579956 158.117737 55230.378906 161.059601 4217.359863 170.081589 2496.959961 171.058884 3173.340088 186.11261 1941.599976 199.054184 11854.389648 227.048401 3213.840088 227.08429 1735.359985 245.058792 1657.180054 265.371185 1337.150024 273.090393 2115.580078 286.348969 1396.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016299741 PEPMASS=483.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)NCC(=O)O)C(=O)[O-] INCHI=InChI=1S/C26H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)28-22(26(33)34)20-24(30)27-21-25(31)32/h9-10,22H,2-8,11-21H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H,33,34)/p-1/b10-9-/t22-/m0/s1 INCHIAUX=XNSDGGAMFBRYIL-DYYZXQNHSA-M PUBMED=AP_189.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299741 SCANS=14253 50.78812 1348.050049 51.45052 1362.060059 69.063103 1516.329956 75.461746 1932.089966 76.040199 5824.0 81.070969 2260.72998 82.95417 1548.25 84.047653 1697.310059 91.743103 1514.930054 93.070572 1924.130005 94.606194 1938.01001 101.280357 1791.72998 105.070229 2950.47998 107.086182 4188.910156 119.086014 4359.180176 121.101471 2936.100098 130.338928 1754.670044 131.085129 2146.560059 133.101593 3945.689941 140.689545 1667.26001 143.085403 2502.419922 145.102097 4840.319824 157.102127 5872.75 158.08168 7323.790039 159.117279 3385.679932 171.117325 2660.139893 182.083939 1605.550049 183.117035 3327.159912 185.133026 5295.549805 192.562454 1934.670044 199.148941 6807.0 209.132736 11945.209961 211.148682 4720.850098 213.1651 5122.740234 215.180679 3029.040039 217.201859 1939.410034 220.868362 1877.719971 223.148697 2244.300049 225.164658 3206.350098 227.143265 9136.099609 227.180786 6316.75 241.196136 2026.439941 243.50325 1795.459961 255.74675 2200.550049 309.257843 2307.26001 318.20752 1917.390015 319.241364 13060.799805 321.982452 1909.459961 337.252167 29651.039062 412.284454 73442.507812 430.294586 17270.050781 448.302612 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299743 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-8(6-15)11(17)14-9(7-20)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9+/m1/s1 INCHIAUX=PXYWYIFABXFOKJ-BDAKNGLRSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299743 SCANS=14254 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016299745 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-8(6-15)11(17)14-9(7-20)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9+/m1/s1 INCHIAUX=PXYWYIFABXFOKJ-BDAKNGLRSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299745 SCANS=14255 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299747 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-isoleucine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=DWPKBDNBNDPSPW-ZXFPNEFBSA-N PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299747 SCANS=14256 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016299749 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_189.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299749 SCANS=14257 59.36105 1408.810059 64.173759 1511.27002 68.050171 2767.939941 69.070648 2144.73999 70.065948 170482.015625 75.7211 1358.900024 77.158463 1625.650024 79.718384 1392.47998 85.611488 1695.810059 92.546783 2692.050049 93.068329 1613.579956 96.081497 3346.610107 98.060501 4014.02002 98.096947 112500.648438 113.07135 6247.709961 114.055328 68563.273438 121.01757 1928.040039 125.062782 2669.959961 125.071251 29948.890625 137.575241 1901.530029 141.065857 86472.203125 142.086334 1463571.25 153.066483 2631.72998 164.022171 1916.52002 170.081146 170714.328125 171.076782 8988.830078 181.133774 3745.080078 209.128372 101560.023438 250.137146 1657.27002 255.134781 7906.899902 255.170242 108135.273438 278.091064 6395.600098 283.165436 6889.830078 301.174988 7409.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299751 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 56; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_189.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299751 SCANS=14258 56.303989 1019.76001 64.825249 1499.959961 68.435226 1241.380005 69.070557 2929.02002 70.065948 8750.129883 74.024406 2515.679932 79.557213 1228.119995 83.382553 1188.25 85.542213 1348.02002 86.096817 1760.609985 96.611717 1285.310059 99.608063 1322.27002 102.05542 10698.910156 114.12793 2549.530029 116.070961 46690.269531 123.967583 1250.609985 130.086594 9038.44043 142.086594 9862.339844 158.117523 63975.988281 163.956406 1312.560059 170.08226 1675.22998 199.202469 1375.369995 231.392685 1775.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299753 PEPMASS=323.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_189.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299753 SCANS=14259 55.58498 1286.430054 63.999241 1133.839966 73.267128 1749.969971 73.404907 1401.099976 85.038116 1244.869995 90.719017 1676.640015 94.433456 1432.72998 113.021301 1715.380005 152.066422 1578.569946 206.929489 1627.569946 210.073639 204038.34375 280.42749 1512.329956 283.393768 1504.77002 323.157532 201307.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016299755 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299755 SCANS=14260 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299757 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299757 SCANS=14261 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299759 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299759 SCANS=14262 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299762 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299762 SCANS=14263 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299764 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-8(6-15)11(17)14-9(7-20)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=PXYWYIFABXFOKJ-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299764 SCANS=14264 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016299766 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-8(6-15)11(17)14-9(7-20)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=PXYWYIFABXFOKJ-IUCAKERBSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299766 SCANS=14265 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299768 PEPMASS=353.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-threonine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(18-14(22)9(2)20)15(23)17-12(16(24)25)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,23)(H,18,22)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=CWBHAUZHJNDUEP-JCOFBHIZSA-N PUBMED=AP_189.mzML:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299768 SCANS=14266 55.054958 2198.540039 72.081459 5222.899902 74.962463 1568.390015 76.822823 1536.369995 91.054512 3456.070068 92.547073 2206.72998 93.070427 2563.97998 98.060364 4505.410156 100.112534 2405.169922 103.054611 9000.799805 105.070374 2380.649902 116.070969 22493.970703 119.073341 12673.419922 120.081093 148279.0 125.505638 1347.130005 131.08519 7982.5 134.044968 2244.709961 136.075806 11955.860352 144.101959 69604.90625 146.060364 22015.550781 148.112152 48230.558594 148.905258 1596.530029 164.070953 8852.929688 165.054855 3167.810059 182.080658 2472.429932 192.101913 205025.15625 218.034302 1371.170044 306.871246 1604.719971 318.863953 1693.300049 320.283142 1934.180054 335.082855 1829.790039 367.822754 1788.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016299770 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_189.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299770 SCANS=14267 52.550812 950.679993 53.5266 1191.73999 55.96526 1118.459961 58.06588 1449.77002 73.869797 1079.099976 74.024422 1389.400024 86.097054 19595.730469 88.438972 1364.939941 102.055397 19342.789062 114.128166 2321.219971 130.086868 1691.349976 132.102417 1744.72998 158.117569 117558.671875 160.366547 1439.51001 186.112976 4133.689941 193.680206 1486.52002 216.821228 1458.449951 247.242996 1397.52002 271.193329 1615.400024 END IONS BEGIN IONS TITLE=CCMSLIB00016299772 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_189.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299772 SCANS=14268 50.553558 1050.560059 51.58757 1151.449951 62.50362 1296.920044 69.070633 7976.290039 74.024277 5002.200195 86.097107 17658.519531 102.055412 26277.910156 112.075813 3154.23999 114.128319 3746.860107 130.086456 21171.820312 130.674026 1497.390015 132.101898 1838.709961 158.117599 152089.875 163.055557 1369.359985 186.112152 6069.600098 198.185349 4319.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016299774 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_189.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299774 SCANS=14269 58.06591 1312.569946 58.647251 1320.76001 64.102707 1269.98999 66.137306 1086.869995 66.279907 1098.22998 67.620567 1213.349976 69.070648 10323.719727 74.024521 8023.569824 74.869011 1209.430054 86.097038 18173.230469 88.039917 1673.719971 102.048981 2735.899902 102.05542 39869.609375 102.062202 2074.939941 112.075951 4894.589844 114.128021 5636.189941 130.086502 27960.580078 132.102142 2457.530029 158.117584 243807.21875 184.652679 1478.839966 186.112778 7972.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016299776 PEPMASS=339.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_189.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299776 SCANS=14270 73.219231 1555.75 74.989082 1240.040039 148.777786 1475.98999 175.73291 1550.75 188.033859 2981.389893 195.506424 1256.329956 216.065735 1565.349976 216.978897 1394.130005 226.104996 21043.140625 246.625534 1498.780029 339.188995 40664.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016299778 PEPMASS=573.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-phenylalanine_L-aspartic acid (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C33H52N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(36)34-28(25-27-22-19-18-20-23-27)32(39)35-29(33(40)41)26-31(37)38/h9-10,18-20,22-23,28-29H,2-8,11-17,21,24-26H2,1H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41)/b10-9-/t28-,29-/m0/s1 INCHIAUX=BFOWVPVIDMMZOL-ZZMAAMMKSA-N PUBMED=AP_189.mzML:scan:3079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299778 SCANS=14271 54.979912 1651.890015 81.070633 2529.939941 81.147522 1605.890015 93.070511 2409.219971 105.070328 2743.899902 107.086243 3020.850098 107.994598 1780.839966 119.085953 3001.97998 119.405434 2122.139893 120.081131 34726.519531 131.085541 3191.530029 133.101654 3374.449951 134.748688 1903.550049 135.116333 3335.01001 143.085678 3860.330078 145.101486 2622.51001 157.101898 3192.860107 159.116882 5558.47998 166.073227 4241.910156 166.086288 44852.96875 171.116623 3858.75 183.117142 3546.820068 185.132889 3858.800049 186.956299 2370.580078 199.148117 5045.129883 209.132477 12816.450195 211.149139 2544.719971 213.163513 5280.120117 222.064758 1997.400024 223.148819 2216.280029 227.143524 9798.730469 227.178574 2871.639893 229.157898 2607.030029 237.164444 2283.929932 241.196259 3242.850098 248.128021 5356.950195 261.418121 2376.149902 265.199188 2000.430054 319.241119 15257.799805 337.252838 37592.589844 459.887238 2166.48999 485.653137 2310.73999 502.331512 64931.75 520.340027 9812.55957 597.239441 2084.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016299780 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-glutamate_L-valine (known isomers: 57; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(14(21)22)16-13(20)9(4-5-11(18)19)15-10(17)6-7-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-1/t9-,12-/m0/s1 INCHIAUX=AICGYNDTAVSHMN-CABZTGNLSA-M PUBMED=AP_189.mzML:scan:815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299780 SCANS=14272 50.16975 1254.839966 54.525959 1190.02002 69.070488 2348.590088 70.641891 1279.25 74.024673 2883.179932 84.045036 4455.919922 86.097328 6891.850098 90.610237 1327.839966 102.055397 15532.209961 112.076241 1893.619995 118.91938 1637.01001 130.049911 5493.700195 130.086548 10940.780273 132.101181 1938.949951 136.221802 1601.540039 140.645691 1225.050049 140.657837 1624.650024 148.060196 3409.790039 148.9021 1642.069946 150.762207 1505.199951 158.117645 110168.953125 163.626633 1618.540039 174.518875 1453.680054 176.339722 1425.310059 186.113022 3885.52002 198.113129 4007.310059 264.075592 1755.790039 305.643921 1759.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016299782 PEPMASS=539.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-valine (known isomers: 21; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)31-25(29(35)36)22-23-27(34)32-28(24(2)3)30(37)38/h11-12,24-25,28H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-1/b12-11-/t25-,28-/m0/s1 INCHIAUX=JOZLFYGDYSVCNS-WNNSPIATSA-M PUBMED=AP_189.mzML:scan:3056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299782 SCANS=14273 58.54483 1602.030029 59.742352 1679.369995 61.583561 1768.23999 63.681019 1886.0 67.055038 2104.719971 78.458481 1660.02002 79.054993 2024.060059 81.070572 5118.77002 86.097107 56168.019531 93.070389 6117.149902 95.086143 5720.120117 105.070351 8013.890137 107.085861 8274.570312 109.101509 3669.52002 119.085747 9976.240234 121.101608 4134.609863 123.08049 2905.800049 123.117142 2819.73999 125.096024 2762.040039 131.085892 7341.589844 132.102051 86037.21875 133.092316 1909.160034 133.101074 10970.660156 135.117004 4258.740234 143.0858 7473.600098 144.081177 3570.73999 145.101151 13438.429688 147.116913 8830.25 149.132584 2331.889893 155.085876 3084.780029 157.101151 11700.769531 159.116943 13920.679688 161.131927 5017.02002 168.138367 5893.290039 169.101379 6780.640137 171.117035 7224.930176 173.132675 5787.560059 175.111893 2361.050049 175.148666 2572.419922 181.100006 2676.639893 183.11705 7118.220215 185.132355 11274.929688 187.112167 4425.529785 187.148132 5233.009766 189.127853 2115.800049 195.117035 2913.26001 197.132385 4144.430176 199.14798 12192.5 201.163483 4313.72998 209.132584 29495.669922 211.147827 12193.429688 213.163315 20529.109375 214.143768 20244.25 215.178741 4578.569824 218.971863 1949.050049 220.063889 2166.25 223.148407 7375.660156 225.163971 12251.990234 227.142838 18323.669922 227.178192 11987.820312 229.159363 6076.049805 237.163574 5303.870117 239.179749 4264.319824 241.158798 2274.719971 241.195068 4687.5 243.174637 4778.490234 249.163208 2760.110107 253.193817 2757.370117 255.175095 3821.189941 263.179535 3590.48999 265.197479 2820.48999 281.189575 3037.370117 293.224945 5038.549805 295.206177 6716.950195 295.241516 6488.359863 309.257202 2576.719971 319.242218 43709.910156 337.252655 95594.953125 355.261993 2522.600098 422.343323 5876.410156 450.335052 3818.0 468.347351 222042.8125 486.357666 48057.339844 504.365173 10600.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016299784 PEPMASS=293.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m1/s1 INCHIAUX=PDTRCVRZWFCAPN-MRVPVSSYSA-N PUBMED=AP_189.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299784 SCANS=14274 53.234482 1035.569946 54.151588 1027.170044 58.995731 1233.900024 63.35194 1105.75 65.1371 1229.890015 74.006668 6418.990234 76.022263 2427.639893 80.742043 1165.390015 81.693573 1319.900024 81.747841 1295.469971 102.001228 8666.009766 102.037727 3895.52002 107.071297 1216.829956 130.065277 15846.980469 132.044418 8768.230469 146.027023 27046.039062 147.058517 3258.209961 148.043182 7600.069824 157.076218 6776.029785 158.060043 15792.339844 160.133636 3162.969971 173.070847 2780.570068 174.022278 3617.830078 175.086823 15643.990234 201.066299 7342.700195 203.081985 2737.969971 220.063919 43269.378906 247.108047 4900.680176 275.10141 2420.75 305.276337 1571.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299786 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m1/s1 INCHIAUX=PDTRCVRZWFCAPN-MRVPVSSYSA-N PUBMED=AP_189.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299786 SCANS=14275 55.055168 1158.0 58.995789 2597.320068 71.073708 1320.189941 72.078117 1850.170044 72.081627 21540.439453 74.00663 2097.830078 76.022331 13489.780273 88.595329 1234.380005 94.066368 1341.069946 102.001167 3741.27002 107.301109 1383.560059 113.042198 5273.100098 118.086952 8486.450195 118.3498 1169.01001 130.065109 6466.660156 132.044571 2456.47998 142.049973 1734.849976 144.10231 2426.100098 148.04274 52511.660156 158.059845 11620.30957 173.072098 1488.380005 175.086777 8389.910156 176.037888 4342.299805 177.688202 1443.829956 191.01088 1556.939941 201.06723 3885.030029 202.089493 7754.950195 230.084259 2397.649902 247.110245 4564.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016299788 PEPMASS=346.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C14H27N5O5/c1-8(2)6-11(21)19(14(16)17)5-3-4-9(15)12(22)18-10(7-20)13(23)24/h8-10,20H,3-7,15H2,1-2H3,(H3,16,17)(H,18,22)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=CETYBAPWFWQCMD-UWVGGRQHSA-N PUBMED=AP_189.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299788 SCANS=14276 70.065948 3692.22998 96.9888 1387.719971 101.261337 1347.959961 112.087387 2051.0 116.071152 7659.540039 118.955688 1538.47998 142.086044 1656.439941 144.101944 16655.279297 155.371796 1519.439941 158.092773 2770.830078 175.118958 8062.060059 185.153854 4863.589844 241.11882 2427.97998 246.474121 1415.01001 299.787445 1589.349976 335.718506 1664.26001 346.116333 5716.359863 346.208557 24201.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016299790 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-9(2)12(14(23)24)20-13(22)10(5-4-7-18-15(16)17)19-11(21)6-8-25-3/h9-10,12H,4-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t10-,12-/m0/s1 INCHIAUX=QCLDXHOZRZRWBO-JQWIXIFHSA-N PUBMED=AP_189.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299790 SCANS=14277 58.324951 1350.949951 59.222431 1267.369995 59.688869 1117.660034 60.056492 2082.830078 69.070679 1269.920044 70.066223 7165.830078 74.024178 2045.48999 79.497414 1460.780029 86.096992 9330.389648 88.36969 1358.329956 92.547211 2553.790039 95.061142 1710.140015 102.055412 10877.870117 112.08728 4888.629883 114.102829 1909.390015 115.087181 2510.02002 116.070953 5732.47998 121.47139 1519.900024 130.086426 10305.719727 130.09671 3284.629883 134.138336 1446.319946 158.092987 9534.980469 158.117584 51796.910156 165.633713 1451.930054 175.119064 24428.769531 186.112396 2805.709961 255.133423 3399.449951 297.155426 2884.459961 307.641266 1489.900024 329.364532 2152.51001 338.882599 1692.589966 360.223999 76554.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016299792 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=VYGKATIETMBDEK-VCQGXKKCSA-N PUBMED=AP_189.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299792 SCANS=14278 52.298618 1471.959961 53.941238 1291.319946 55.055161 2087.139893 68.050453 1528.76001 70.065933 140903.453125 73.420197 1212.969971 76.163078 1476.630005 96.081383 2578.139893 98.060463 8520.110352 98.096939 80006.523438 114.055367 52408.488281 114.552391 1610.680054 127.044853 1504.849976 141.065613 6073.52002 142.086319 1079293.375 167.117905 39152.980469 170.081085 134053.46875 171.866959 1596.420044 195.1129 121113.429688 223.109055 1980.069946 241.118088 6188.370117 241.154388 70995.726562 269.1492 8265.839844 287.158936 8396.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299793 PEPMASS=309.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=VYGKATIETMBDEK-VCQGXKKCSA-N PUBMED=AP_189.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299793 SCANS=14279 57.102589 1131.189941 79.497971 1195.199951 81.041351 1387.790039 107.900719 1389.609985 116.15374 1338.359985 120.777458 1240.959961 164.162704 1458.790039 210.0737 36382.699219 214.115662 1393.109985 234.758148 1382.140015 309.141663 44958.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016299795 PEPMASS=353.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H24N2O6/c1-10(2)7-15(22)18-13(8-11-3-5-12(21)6-4-11)16(23)19-14(9-20)17(24)25/h3-6,10,13-14,20-21H,7-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=QSFQXFFLVKVORW-KBPBESRZSA-N PUBMED=AP_189.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299795 SCANS=14280 59.021851 1396.819946 61.817211 1269.839966 72.081543 9509.049805 76.398804 1602.47998 91.054893 16858.179688 92.553391 2948.219971 119.049477 17118.660156 121.065063 4791.060059 126.749496 1491.25 135.068115 10961.540039 136.075638 48590.910156 147.080948 4712.669922 147.506058 1672.099976 162.054947 21326.630859 164.107147 19497.810547 180.065536 4173.77002 189.955399 1680.5 208.096741 134891.046875 236.091721 4368.629883 244.172913 2666.719971 264.786407 1585.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016299797 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-CNSWMUILSA-N PUBMED=AP_189.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299797 SCANS=14281 50.337139 1203.349976 52.167751 1168.170044 53.207561 1225.719971 54.481049 1145.680054 61.011372 2234.909912 61.438801 1579.069946 64.226051 1253.109985 69.070549 5614.580078 74.024361 5653.509766 77.968971 1441.900024 86.096909 4543.939941 102.055397 21881.800781 109.312683 1771.819946 112.075653 2665.52002 114.128036 2207.969971 119.048927 1882.699951 128.070404 2703.090088 129.074127 1886.199951 130.086227 12287.969727 136.075897 18042.119141 158.117538 122453.296875 159.583817 1564.920044 163.083435 1558.48999 165.054977 2716.459961 176.073944 7736.839844 177.077713 8977.139648 182.081375 5206.240234 186.11235 1811.900024 213.969757 1701.630005 347.327026 1976.969971 367.209106 4938.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016299799 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-CNSWMUILSA-N PUBMED=AP_189.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299799 SCANS=14282 52.77924 1211.51001 57.413132 1229.109985 58.065929 2490.719971 59.05928 1161.040039 70.150703 1171.939941 72.081383 1546.180054 86.096947 6185.439941 91.054863 2102.300049 92.553543 1558.829956 102.055397 25137.339844 114.128197 4059.899902 114.192284 1924.949951 136.075684 21286.509766 156.990265 1511.060059 158.117523 104633.539062 165.054596 3599.929932 182.081131 4529.189941 186.113373 2909.840088 208.096634 4647.620117 356.58136 1551.420044 364.092194 1605.910034 END IONS BEGIN IONS TITLE=CCMSLIB00016299801 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-M PUBMED=AP_189.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299801 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299801 SCANS=14283 51.240028 1278.869995 53.942478 1244.680054 56.050369 15758.830078 67.054916 1629.680054 68.52832 1310.400024 76.02243 7563.109863 82.029381 3547.48999 84.045067 156248.625 84.081497 5532.700195 85.029114 6110.689941 86.0065 1490.910034 86.517883 1438.060059 92.547508 2887.27002 100.039833 5973.060059 102.055412 5040.319824 102.166023 1468.089966 104.787354 1573.449951 105.000763 2462.719971 112.076088 12139.75 122.027283 40112.578125 128.034363 8845.870117 128.070801 297143.25 130.049881 18726.990234 132.011353 4673.350098 133.032516 2953.959961 142.032166 29554.619141 148.042801 12708.209961 150.058701 2362.120117 155.045441 2508.070068 156.065536 117757.09375 170.026855 5458.790039 174.076187 220756.09375 181.07341 2885.550049 182.057526 2673.879883 184.060349 4298.910156 187.053619 4879.180176 188.037811 20213.859375 195.022827 6409.52002 202.071167 23637.150391 213.032928 46310.300781 215.048355 10692.129883 231.044083 3044.550049 233.059189 19745.720703 237.062424 2739.540039 241.027939 15592.719727 241.063797 16520.630859 259.039368 14428.0 259.074158 11558.780273 261.090332 2119.159912 282.121368 30165.199219 287.068634 9412.879883 305.079102 14029.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016299804 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QUAJJEKVOZXKRE-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299804 SCANS=14284 50.262611 1104.569946 58.06588 6572.560059 58.83559 1422.380005 58.99577 3806.76001 60.94997 1265.089966 69.070534 2040.069946 71.011597 1410.589966 71.073647 2944.350098 72.081413 5841.52002 74.006577 3028.540039 74.024132 1729.27002 76.022301 14030.730469 80.10733 1219.130005 84.699753 1429.819946 85.32222 1435.550049 86.097054 68214.671875 102.0009 4921.459961 102.055428 84936.703125 104.053093 2408.75 114.12812 9680.879883 120.01152 1979.800049 120.482246 1370.819946 127.057716 7060.470215 130.086517 4675.689941 131.30397 1461.48999 132.102066 12859.730469 148.042664 74453.148438 158.117569 364578.0 163.780624 1360.01001 176.037827 6383.959961 186.112793 8938.450195 215.085098 3042.379883 216.105881 8682.299805 244.10321 1615.219971 261.126862 4771.080078 274.366516 1505.310059 289.122589 1984.449951 310.593353 1653.97998 310.677887 1598.680054 310.724792 1424.790039 324.944672 1692.339966 END IONS BEGIN IONS TITLE=CCMSLIB00016299806 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QUAJJEKVOZXKRE-NPPUSCPJSA-N PUBMED=AP_189.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299806 SCANS=14285 54.55294 1015.530029 59.271488 1272.839966 69.070747 7937.27002 74.024422 4801.589844 79.806236 1155.959961 86.097008 5633.160156 92.176369 1249.589966 102.055443 26142.470703 112.076073 2773.01001 114.128273 2709.100098 130.086426 19814.320312 146.700119 1325.420044 148.471573 1571.97998 154.038849 1281.27002 158.117584 147622.578125 176.073761 2121.0 186.112946 2051.530029 239.601242 1473.599976 END IONS BEGIN IONS TITLE=CCMSLIB00016299808 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-cysteine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-11-15(22)20-16(13(2)21)17(23)19-14(12-26)18(24)25/h13-14,16,21,26H,3-12H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14+,16+/m1/s1 INCHIAUX=PMLVNRTYBHMMAW-YCPHGPKFSA-N PUBMED=AP_178.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299808 SCANS=14286 63.1591 1406.51001 71.086128 2410.030029 72.08139 3527.379883 84.081459 5671.640137 84.287018 1617.290039 112.11245 2750.850098 146.034988 2817.719971 146.071716 1922.959961 148.05072 1446.689941 149.01236 2417.340088 149.023422 30427.560547 154.345123 1878.26001 167.033676 3258.820068 175.060959 4832.149902 177.113403 2601.219971 203.092682 83832.296875 264.11261 2139.459961 291.124023 1801.75 320.15033 50358.371094 391.223358 46410.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016299810 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-cysteine_L-threonine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-11-15(22)19-14(12-26)17(23)20-16(13(2)21)18(24)25/h13-14,16,21,26H,3-12H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14+,16+/m1/s1 INCHIAUX=OCKGZIYGGOTEEU-YCPHGPKFSA-N PUBMED=AP_178.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299810 SCANS=14287 63.1591 1406.51001 71.086128 2410.030029 72.08139 3527.379883 84.081459 5671.640137 84.287018 1617.290039 112.11245 2750.850098 146.034988 2817.719971 146.071716 1922.959961 148.05072 1446.689941 149.01236 2417.340088 149.023422 30427.560547 154.345123 1878.26001 167.033676 3258.820068 175.060959 4832.149902 177.113403 2601.219971 203.092682 83832.296875 264.11261 2139.459961 291.124023 1801.75 320.15033 50358.371094 391.223358 46410.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016299812 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9+/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-DTWKUNHWSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299812 SCANS=14288 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016299814 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)19-14(11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=PIPBXOVSEMLUHM-XBFCOCLRSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299814 SCANS=14289 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299816 PEPMASS=369.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-14(9-25)16(22)19-13(17(23)24)8-11-3-5-12(20)6-4-11/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=JJCBTSSLLXDPDF-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299816 SCANS=14290 51.86364 1429.130005 56.0504 3749.800049 58.156422 1475.25 60.19936 1303.430054 61.01149 9973.099609 63.341961 1194.02002 83.005676 1512.189941 91.054863 2324.899902 93.070427 4114.939941 103.054413 11413.919922 104.05323 14185.820312 105.07029 4669.220215 114.110443 1505.790039 119.073067 11467.910156 120.081039 164396.796875 128.070465 10883.209961 131.085693 8906.959961 133.031967 3690.719971 136.023254 1452.609985 146.06015 20910.439453 148.11203 57509.839844 150.058762 8841.280273 164.07045 10882.129883 176.074097 25624.339844 192.101791 255377.921875 220.096649 4665.930176 294.010071 1899.290039 305.03891 1620.359985 315.16095 1613.969971 321.143982 3029.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016299818 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)17-12(15(22)16-9-14(20)21)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,22)(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=IQVOATRBLWTCKC-LBPRGKRZSA-N PUBMED=AP_191.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299818 SCANS=14291 61.011429 5098.459961 71.428368 1391.47998 77.57299 1215.599976 79.376152 1403.0 93.070267 1979.339966 103.054626 4809.240234 105.070183 2001.73999 110.604179 1316.209961 116.033981 1434.23999 117.098572 1333.900024 119.07325 5886.22998 120.081047 86716.453125 128.07077 9313.919922 131.085785 2712.709961 132.065552 2005.939941 146.06012 13135.450195 148.112015 28815.160156 164.070587 4479.75 176.07399 15268.879883 192.101807 116903.210938 196.726807 1579.890015 281.138367 1845.23999 283.798584 1568.540039 307.129272 9210.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016299819 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-proline_L-valine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-8(2)12(14(20)21)15-13(19)10-5-4-6-16(10)11(18)7-9(3)17/h8-10,12,17H,4-7H2,1-3H3,(H,15,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=VXXSVHMAQQEBCN-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299819 SCANS=14292 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016299821 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-11(8-18)13(20)17-10(14(21)22)5-3-4-6-15/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=WICBQPUCHSHGAU-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299821 SCANS=14293 56.532181 1336.540039 63.72731 1167.380005 72.081543 3395.659912 76.480431 1285.410034 81.670151 1307.199951 84.081482 9614.360352 98.060997 2061.030029 116.070862 11307.009766 119.30098 1334.140015 129.102493 10778.719727 130.08667 5545.839844 141.139374 4700.560059 142.327972 1339.969971 144.081421 6224.709961 144.101959 33894.800781 147.112823 12877.839844 164.958649 1524.76001 166.496216 1878.47998 215.602264 1482.890015 295.833252 1589.77002 306.9263 1500.949951 318.147736 3677.76001 318.201721 12046.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016299824 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-6(2)10(11(17)18)13-9(16)5-12-8(15)4-7(3)14/h6-7,10,14H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7?,10-/m0/s1 INCHIAUX=YPPJJBWVTXVWCF-MHPPCMCBSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299824 SCANS=14294 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016299826 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-11(2)8-15(21)18-14(10-20)16(22)19-13(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14+/m0/s1 INCHIAUX=DSQDBPSHKDGPFT-UONOGXRCSA-N PUBMED=AP_191.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299826 SCANS=14295 53.610661 1119.890015 55.055099 3581.199951 72.081596 6869.890137 72.730652 1238.300049 93.214043 1393.949951 98.060387 8257.700195 100.112503 5152.810059 116.070908 34237.820312 120.080971 16564.160156 135.220383 1336.359985 144.101898 109871.242188 166.08609 4979.830078 172.09697 2555.47998 185.750107 1364.459961 229.60907 1763.26001 281.059357 1473.719971 333.45813 1612.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016299828 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(12(19)20)5-11(18)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=NHBRORWOXYFZSN-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299828 SCANS=14296 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016299830 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=BJAXWYIGSLMRPV-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299830 SCANS=14297 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016299832 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-8(3-4-11(18)19)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=KVEMIEHXYPVOAS-IUCAKERBSA-M PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299832 SCANS=14298 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016299833 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)20-14(22)8-7-12(18)16(24)19-13(17(25)26)9-11-5-3-2-4-6-11/h2-6,12-13H,7-9,18H2,1H3,(H,19,24)(H,25,26)(H,20,22,23)/t12-,13-/m0/s1 INCHIAUX=OCSTZRJMPLVXDW-STQMWFEESA-N PUBMED=AP_191.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299833 SCANS=14299 51.78215 1072.819946 52.913231 1150.390015 53.878651 1179.26001 55.830669 1338.930054 57.49987 1189.319946 61.011391 2445.429932 89.060402 2033.959961 114.837387 1586.439941 116.070824 6521.290039 128.070663 2708.51001 130.065216 25757.339844 132.080856 27957.640625 142.064774 2501.379883 144.080612 2566.419922 158.084229 7200.470215 159.09166 34943.179688 159.651627 1792.319946 160.075211 2217.449951 170.060196 4465.640137 176.073868 5875.109863 185.07103 39061.210938 188.070511 2095.290039 203.081879 10024.389648 203.097763 1752.869995 217.081451 4345.680176 229.08197 6763.220215 231.11264 99016.617188 244.087769 1490.290039 259.107544 4957.319824 328.458191 1601.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016299835 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h4-5,7-8,14H,3,6H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/b5-4+/t7-,8-/m0/s1 INCHIAUX=RDLGBKKCPUTDDN-VEVSIANRSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299835 SCANS=14300 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016299837 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-proline (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-5-9(2)12(18)15-10(8-17)13(19)16-7-4-6-11(16)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=AIAJKHHJTIRSCB-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299837 SCANS=14301 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016299839 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-10(2)14(19)18-13(9-12-7-5-4-6-8-12)15(20)17-11(3)16(21)22/h4-8,11,13H,1,9H2,2-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LHMQWJFBTRAWKS-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299839 SCANS=14302 56.41428 1340.560059 60.595871 1461.859985 78.977142 1323.98999 87.174408 1340.079956 90.977249 3873.669922 130.056793 1340.420044 130.065414 6172.870117 132.080887 23394.480469 143.072845 2636.689941 144.080704 3273.409912 155.038956 1282.97998 157.076035 2720.280029 158.083771 6091.160156 159.091705 27224.730469 160.075577 2039.819946 170.060013 4554.779785 174.091431 5813.299805 185.070969 43456.640625 202.073486 2191.669922 203.081223 11974.580078 216.101379 10735.139648 231.112656 85262.710938 259.108093 10210.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016299841 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9-,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-BBBLOLIVSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299841 SCANS=14303 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016299843 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_L-serine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-9(2)7-12(18)16-6-4-5-11(16)13(19)15-10(8-17)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=ITXXSCIPSUQCQE-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299843 SCANS=14304 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016299845 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299845 SCANS=14305 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016299847 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299847 SCANS=14306 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016299849 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299849 SCANS=14307 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016299851 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)19-11(8-21)13(23)20-10(14(24)25)5-4-6-18-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9?,10-,11+/m0/s1 INCHIAUX=WZXDAHYTBZWTIJ-QXXIUIOUSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299851 SCANS=14308 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016299853 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-proline (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-2-3-4-7-12(18)15-10(9-17)13(19)16-8-5-6-11(16)14(20)21/h10-11,17H,2-9H2,1H3,(H,15,18)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=PTNFMDXIQFANMY-MNOVXSKESA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299853 SCANS=14309 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016299855 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:3132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299855 SCANS=14310 50.961601 946.109985 89.038948 1670.420044 98.06031 1593.329956 99.044662 7148.779785 116.049728 1968.060059 116.070892 4946.680176 118.064613 1711.920044 119.105728 1569.189941 144.04454 30014.390625 162.055038 5390.97998 188.034225 136839.046875 216.065567 97091.601562 234.075989 26227.300781 299.124054 1588.709961 336.826813 1747.48999 349.196503 2074.199951 349.23642 5113.990234 349.312988 4796.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016299857 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartate_L-threonine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(12(19)20)5-10(18)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t7-,8+,11+/m1/s1 INCHIAUX=SCVJYWCVSAYNBS-FYBVGQRMSA-M PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299857 SCANS=14311 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016299859 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)18-11(6-19)13(21)17-10(14(22)23)4-9-5-15-7-16-9/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/b8-3+/t10-,11-/m0/s1 INCHIAUX=MDULFNNVXSPVBS-CWPUROJRSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299859 SCANS=14312 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016299861 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299861 SCANS=14313 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016299863 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299863 SCANS=14314 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016299865 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-histidine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-8(19)3-4-12(20)18-11(5-10-6-15-7-16-10)13(21)17-9(2)14(22)23/h6-7,9,11H,3-5H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t9-,11-/m0/s1 INCHIAUX=SXAPFRLDGOWCCR-ONGXEEELSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299865 SCANS=14315 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016299867 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=KUKQSJMVBVVVCY-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299867 SCANS=14316 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016299869 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=KUKQSJMVBVVVCY-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299869 SCANS=14317 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299871 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299871 SCANS=14318 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016299873 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299873 SCANS=14319 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016299875 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299875 SCANS=14320 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016299877 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-8(2)12(14(24)25)20-13(23)10(5-4-6-18-15(16)17)19-11(22)7-9(3)21/h8-10,12,21H,4-7H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9?,10-,12-/m0/s1 INCHIAUX=RSUGBSTXJCDPCO-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299877 SCANS=14321 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016299880 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=RETPSBVAZUMLHQ-MNOVXSKESA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299880 SCANS=14322 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016299881 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m1/s1 INCHIAUX=RETPSBVAZUMLHQ-MNOVXSKESA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299881 SCANS=14323 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016299884 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)15-9(6-16)12(20)14-8(13(21)22)5-10(17)18/h7-9,16H,3-6H2,1-2H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)/t7?,8-,9+/m0/s1 INCHIAUX=GAXDPOJTMPORSX-SXNZSPLWSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299884 SCANS=14324 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016299886 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-9(6-16)12(20)15-8(13(21)22)5-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=JEXWZTVKWCWZPI-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299886 SCANS=14325 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016299888 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-7(2)10(14-9(15)4-5-19-3)11(16)13-8(6-20)12(17)18/h7-8,10,20H,4-6H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=TUQXPCVCWMNUIC-WPRPVWTQSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299888 SCANS=14326 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016299890 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-7(2)10(14-9(15)4-5-19-3)11(16)13-8(6-20)12(17)18/h7-8,10,20H,4-6H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=TUQXPCVCWMNUIC-WPRPVWTQSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299890 SCANS=14327 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016299892 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299892 SCANS=14328 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016299894 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299894 SCANS=14329 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016299896 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11+/m0/s1 INCHIAUX=JTPJWNSMAJVYCL-MJKAUQOVSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299896 SCANS=14330 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016299898 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-11-4-3-6-15(20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XJYDFCLXEMNEFJ-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299898 SCANS=14331 50.806309 1292.449951 57.049469 1321.180054 58.056541 1318.640015 60.976292 1401.109985 63.5774 1161.089966 65.038033 1453.030029 70.21714 1366.589966 72.081291 2457.939941 76.744598 1596.630005 90.331367 1575.400024 100.180183 1365.25 117.057938 1630.959961 118.065483 2364.639893 130.06517 11830.25 130.484116 1450.579956 132.080856 36216.660156 133.905518 1528.5 140.739151 1562.589966 142.064835 3064.780029 143.137589 1677.199951 144.081116 4608.129883 145.178421 1742.689941 158.083954 10963.370117 159.091705 45581.25 160.075623 3432.48999 167.060532 1977.98999 169.076004 2279.139893 170.060196 9581.820312 185.070755 56150.398438 187.12236 2261.25 202.072937 3115.159912 203.081635 15464.339844 231.112656 166054.6875 259.107544 17395.070312 341.89032 1643.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016299900 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-11-4-3-6-15(20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XJYDFCLXEMNEFJ-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299900 SCANS=14332 56.17136 1428.579956 56.791229 1250.569946 72.081451 4656.120117 78.203194 1470.890015 82.81012 1549.630005 98.060539 3892.820068 100.112396 1844.380005 105.493042 1373.280029 116.071167 18372.169922 132.080887 2954.320068 144.081299 3410.889893 144.101913 55893.988281 146.059952 7395.540039 159.091873 23115.589844 172.095795 1815.969971 188.070435 25899.830078 205.096985 8594.540039 328.157532 1567.869995 372.771484 1654.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016299902 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)14-9(2)12(18)15-10(13(19)20)6-7-21-3/h9-10H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=GIAATUUHYVFJIP-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299902 SCANS=14333 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016299904 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WZSQACDSEMHHOX-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299904 SCANS=14334 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016299906 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CCSC)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)15-9(13(20)21)7-11(17)14-8(12(18)19)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=AWSXBEPTSHMZLV-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299906 SCANS=14335 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016299908 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299908 SCANS=14336 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016299910 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299910 SCANS=14337 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016299912 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299912 SCANS=14338 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016299914 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-OCIBVNFRSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299914 SCANS=14339 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016299916 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299916 SCANS=14340 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016299918 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299918 SCANS=14341 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016299920 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299920 SCANS=14342 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016299922 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299922 SCANS=14343 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016299924 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299924 SCANS=14344 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016299926 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-proline (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-5-9(2)12(18)15-10(8-17)13(19)16-7-4-6-11(16)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,18)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=AIAJKHHJTIRSCB-ZOCYIJKUSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299926 SCANS=14345 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016299928 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)12-6-10(16)13-8(11(17)18)3-4-19-2/h7-8,14H,3-6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=AJROQXHYVRMNGO-MQWKRIRWSA-N PUBMED=AP_191.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299928 SCANS=14346 52.140369 1275.02002 53.17107 1105.569946 56.05027 1557.920044 58.06596 2074.959961 58.995731 4095.120117 69.396767 1204.670044 71.073532 3711.25 72.045174 1893.439941 74.002602 2196.840088 74.006653 31717.849609 74.060867 1532.420044 74.267517 1392.939941 75.027039 2661.610107 76.022209 12788.44043 78.06958 1233.0 87.026756 1858.599976 92.553688 1576.400024 94.458687 1300.579956 100.076172 1781.310059 101.070953 1768.369995 102.001244 29282.240234 102.037491 10750.830078 103.045349 2690.47998 104.053436 8298.049805 114.055359 2108.149902 117.996094 4233.5 120.011848 2563.120117 121.032921 1929.640015 130.031921 1865.51001 130.065262 17546.529297 132.044907 8355.589844 146.027039 105473.226562 147.058624 19290.119141 148.042542 31173.050781 148.053497 2162.26001 157.07605 7388.600098 158.060013 23172.419922 160.133698 2400.429932 173.070816 3371.22998 174.021912 15786.860352 175.054016 6834.080078 175.086639 18030.279297 176.074081 2074.76001 176.26387 1491.819946 192.069244 5716.689941 201.065536 9236.05957 203.081894 1532.459961 217.674026 1388.25 219.079758 2922.860107 220.063721 179827.9375 247.07431 3168.330078 247.107239 3152.100098 248.058823 3318.070068 260.279388 1531.579956 275.103424 1580.619995 293.117065 1462.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016299930 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)12-6-10(16)13-8(11(17)18)3-4-19-2/h7-8,14H,3-6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=AJROQXHYVRMNGO-MQWKRIRWSA-N PUBMED=AP_191.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299930 SCANS=14347 55.617119 1076.26001 56.534409 1162.23999 58.99593 1535.189941 59.3969 1078.089966 59.767941 1221.73999 62.089512 1090.859985 62.87653 1102.359985 63.276951 976.679993 71.073677 1973.880005 72.081573 21023.210938 74.006638 1561.189941 76.022377 10545.339844 85.759956 1298.800049 92.545853 1614.150024 95.549652 1361.920044 102.001266 2515.030029 104.053398 2670.699951 113.042427 3764.0 118.086418 5411.390137 130.064987 8761.080078 132.044556 3603.02002 144.102097 1513.599976 148.042664 51409.589844 157.076523 3658.47998 158.060287 12495.830078 159.121658 1577.969971 160.133072 2195.52002 173.07164 2341.169922 175.0867 11771.519531 176.037506 2239.25 201.066101 7866.419922 202.089188 6554.950195 230.084595 3032.689941 247.110123 6990.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016299932 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299932 SCANS=14348 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016299934 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299934 SCANS=14349 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016299936 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299936 SCANS=14350 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016299938 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)15-9(6-10(18)19)13(21)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t7?,8-,9+,11+/m1/s1 INCHIAUX=NBFKJSIICSSBFQ-VDXOJMHISA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299938 SCANS=14351 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016299940 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299940 SCANS=14352 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016299942 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299942 SCANS=14353 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016299944 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)19-14(10-13-6-4-3-5-7-13)16(22)18-12(2)17(23)24/h3-7,12,14H,8-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=KWJQOJJXOBFWKR-JSGCOSHPSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299944 SCANS=14354 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016299946 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ZXBDGIHUKOUKSQ-LYDQXETESA-N PUBMED=AP_191.mzML:scan:3734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299946 SCANS=14355 51.720459 1420.560059 55.055069 3156.48999 57.803841 1701.430054 58.052078 1639.060059 58.78043 1753.849976 69.070549 2287.73999 72.045227 20044.619141 95.086311 4405.810059 97.102013 2503.040039 109.101547 3234.939941 114.091812 3755.949951 128.107132 4345.25 142.123383 3329.02002 170.153336 2251.370117 243.993332 2056.050049 308.294647 117285.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016299948 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299948 SCANS=14356 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016299950 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299950 SCANS=14357 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016299952 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299952 SCANS=14358 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016299954 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)13-6-10(17)14-11(8(3)15)12(18)19/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,11+/m1/s1 INCHIAUX=PPQPNSAYBPYHCR-VOXUXLNDSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299954 SCANS=14359 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016299956 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299956 SCANS=14360 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016299958 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299958 SCANS=14361 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016299960 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299960 SCANS=14362 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016299962 PEPMASS=512.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H49N3O6/c1-2-3-4-11-15-21(31)16-12-9-7-5-6-8-10-13-18-25(33)29-22(20-24(28)32)26(34)30-19-14-17-23(30)27(35)36/h21-23,31H,2-20H2,1H3,(H2,28,32)(H,29,33)(H,35,36)/t21?,22-,23-/m0/s1 INCHIAUX=GJSWWUGKIDRGNY-KXNJDZORSA-N PUBMED=AP_191.mzML:scan:3269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299962 SCANS=14363 57.07085 2539.820068 71.086632 2597.959961 87.044823 5123.97998 89.060364 168854.8125 95.086128 1550.719971 107.070587 13815.410156 114.655579 1853.329956 130.08667 8645.509766 131.070618 3865.409912 133.08606 177725.875 154.084335 2252.969971 177.112137 52893.160156 187.905807 1988.01001 195.122696 2941.429932 221.139084 6552.709961 239.149078 11317.179688 283.174469 10658.80957 327.201202 69926.257812 421.326111 1959.459961 459.352783 2148.830078 512.37262 104446.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016299964 PEPMASS=341.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=VJQPZZBQMWGXBM-STQMWFEESA-N PUBMED=AP_191.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299964 SCANS=14364 56.05027 1743.319946 61.008919 1698.880005 61.011539 20938.310547 69.573776 1241.48999 74.087151 1256.900024 86.029213 1283.609985 90.977074 4180.890137 92.553421 3221.0 93.070511 2330.98999 105.311523 1402.22998 115.791344 1238.910034 116.070717 2354.570068 119.526062 1305.949951 121.056419 3064.110107 121.065041 51065.0 121.073738 3444.97998 127.050423 1565.369995 128.070724 32853.28125 128.080261 1928.689941 130.031845 1566.170044 138.091171 12658.94043 146.0811 3849.090088 158.027557 1540.119995 159.302521 1518.829956 173.09198 7374.77002 176.073868 52491.621094 204.957153 1862.060059 247.10817 3208.360107 293.149109 13820.259766 301.68158 1502.569946 305.676514 1680.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016299966 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-M PUBMED=AP_191.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299966 SCANS=14365 54.726009 1253.390015 56.050381 10992.549805 76.022171 5688.600098 82.029266 4538.450195 83.902786 1320.089966 84.045029 123562.429688 84.08165 3549.929932 85.028976 4223.75 90.055473 1570.339966 90.203217 1637.300049 100.03949 5465.950195 102.055321 4590.399902 105.000893 3746.330078 112.076073 9116.080078 114.03756 4087.780029 122.027267 28046.349609 122.587967 1689.900024 123.056053 1539.439941 128.034271 6749.089844 128.070724 171808.203125 130.050034 40622.820312 132.011536 3735.02002 133.031281 2312.52002 142.032211 39497.789062 148.042648 11670.030273 148.060699 3367.5 156.06546 68592.59375 170.027191 4213.120117 174.07608 126861.460938 184.060455 2971.52002 187.053436 5361.930176 188.037552 41337.71875 195.021774 2046.48999 202.071167 27283.689453 213.033066 29123.730469 215.048416 6929.370117 231.043274 1886.969971 233.058731 8928.469727 241.02742 8314.849609 241.063644 9683.80957 248.422714 1563.369995 259.038513 6071.450195 259.0737 9035.55957 277.084717 2734.590088 282.121307 10557.209961 287.069 5546.819824 305.080505 11366.69043 343.303894 1723.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016299968 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299968 SCANS=14366 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016299970 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299970 SCANS=14367 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016299972 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-proline_L-valine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-9(2)12(14(19)20)15-13(18)10-5-4-7-16(10)11(17)6-8-21-3/h9-10,12H,4-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=JJVNNUACJANPFA-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299972 SCANS=14368 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016299974 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299974 SCANS=14369 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016299976 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299976 SCANS=14370 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016299978 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299978 SCANS=14371 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016299980 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)15-10(7(2)3)12(18)14-9(6-16)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=YUXQYOWCVRUWNP-VCQGXKKCSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299980 SCANS=14372 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016299982 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299982 SCANS=14373 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016299984 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299984 SCANS=14374 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016299986 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(13(19)20)14-12(18)10(8(5)16)15-11(17)7(3)4/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=FQQSQGRYTDXWDI-UTLUCORTSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299986 SCANS=14375 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016299988 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-9(2)13(15(22)23)19-14(21)11(6-10-7-16-8-17-10)18-12(20)4-5-24-3/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=LPKORYFEJDSOFC-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299988 SCANS=14376 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016299990 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-proline (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(18)15-12(9(3)17)13(19)16-6-4-5-10(16)14(20)21/h8-10,12,17H,4-7H2,1-3H3,(H,15,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=IJLWQHQTTLXNJF-SCVCMEIPSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299990 SCANS=14377 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016299992 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)19-10(6-4-7-18-15(16)17)13(23)20-11(8-21)14(24)25/h9-11,21H,3-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=LCSNYIDWNHUUAF-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299992 SCANS=14378 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016299994 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-SXNZSPLWSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299994 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299994 SCANS=14379 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016299996 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=POWNVYIBJOGJPV-YWTFCRFGSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299996 SCANS=14380 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016299998 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=POWNVYIBJOGJPV-YWTFCRFGSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016299998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016299998 SCANS=14381 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300000 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10+/m1/s1 INCHIAUX=NWDFIPOJZGNTPY-PIOFTHJTSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300000 SCANS=14382 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016300002 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)15-11(8(3)4)12(18)14-9(6-16)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=UOPKYPAWCIJGDF-ONGXEEELSA-N PUBMED=AP_191.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300002 SCANS=14383 54.401539 1254.800049 55.05497 4857.740234 55.899158 1090.689941 72.081573 22150.570312 90.97728 19542.779297 98.060417 11034.070312 100.112602 5915.379883 106.750023 1586.079956 116.070992 50498.769531 118.086357 1982.52002 130.745575 1568.300049 142.656509 1249.420044 144.101959 176325.78125 172.09639 11880.240234 197.128464 1779.310059 220.935013 5711.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016300004 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(18)15-8(12(19)20)5-10(17)14-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=VIHPKBNPONVOFR-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300004 SCANS=14384 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300006 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-glutamate (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-9(6-16)12(20)15-8(13(21)22)3-4-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/t8-,9-/m0/s1 INCHIAUX=YIVCFCJSSQXDDW-IUCAKERBSA-L PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300006 SCANS=14385 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300008 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-6(2)10(12(18)19)14-11(17)8(5-20)13-9(16)4-7(3)15/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=LLZDGCANDQGTGG-CFGJQEBVSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300008 SCANS=14386 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300010 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-6(2)10(12(18)19)14-11(17)8(5-20)13-9(16)4-7(3)15/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=LLZDGCANDQGTGG-CFGJQEBVSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300010 SCANS=14387 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016300012 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)20-15(17(23)19-12(3)18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=DMCLXTNIFWWGSO-LBBQAWJBSA-N PUBMED=AP_191.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300012 SCANS=14388 57.26667 1453.790039 65.768753 1197.439941 72.15155 1510.280029 74.294273 1294.579956 78.376534 1531.280029 81.775612 1677.349976 86.097031 25745.640625 93.070633 1822.390015 103.054749 4782.069824 103.383408 1574.650024 104.237068 1570.819946 105.070213 2695.649902 108.749931 1358.310059 119.073303 5871.359863 120.081032 88810.109375 124.505592 1633.5 131.085709 4762.390137 132.101578 2827.689941 146.060013 12855.0 148.112167 33209.808594 158.117508 5431.459961 164.07045 8413.330078 186.08757 1749.420044 192.101883 172033.78125 220.096451 4105.939941 225.418991 1451.880005 324.735596 1754.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300014 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)20-15(17(23)19-12(3)18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=DMCLXTNIFWWGSO-LBBQAWJBSA-N PUBMED=AP_191.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300014 SCANS=14389 52.11998 1169.089966 53.185001 1334.650024 54.088089 1185.47998 60.841579 1669.98999 67.836884 1335.670044 79.537529 1593.969971 86.097061 23174.300781 86.347038 1497.040039 89.659401 1522.369995 91.054764 3399.139893 93.070282 2954.439941 102.055344 3273.139893 103.054733 8154.339844 105.07019 3609.830078 118.064499 1537.97998 119.07325 9946.959961 120.081047 156947.328125 131.085419 6092.470215 132.101807 5816.22998 143.87146 1548.380005 145.462479 1431.98999 146.060135 22134.050781 148.11203 57917.101562 157.282272 1518.290039 158.117737 8519.490234 164.070221 7031.379883 170.212357 1605.449951 192.101883 292980.0 220.096954 9748.75 259.144836 2713.820068 286.672821 1751.209961 322.62027 1647.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300016 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-4-6(2)9(15)13-8(5-14)10(16)12-7(3)11(17)18/h4,7-8,14H,5H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/b6-4+/t7-,8-/m0/s1 INCHIAUX=XBECSKKFRLPAQU-ICLDZVTRSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300016 SCANS=14390 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300018 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-9(7-16)12(20)15-8(13(21)22)6-11(18)19/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t8-,9-/m0/s1 INCHIAUX=XUJRDUVLDOMGNL-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300018 SCANS=14391 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300021 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_glycine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)14-11(8(3)15)12(19)13-6-10(17)18/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7?,8-,11+/m1/s1 INCHIAUX=SKYFYOGXMIAZDA-VOXUXLNDSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300021 SCANS=14392 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300023 PEPMASS=343.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-cysteine (known isomers: 9; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-4-7(2)11(15-10(17)5-8(3)16)12(18)14-9(6-21)13(19)20/h7-9,11,16,21H,4-6H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=WHZCHQDSFYZZJX-ABRBJEARSA-N PUBMED=AP_191.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300023 SCANS=14393 62.980129 1236.25 65.044518 1228.51001 79.350197 1335.890015 108.650398 1622.930054 120.969002 1505.900024 141.097946 1551.73999 143.546265 1221.939941 154.07605 1581.939941 156.876266 1792.170044 193.847473 1431.75 244.061203 54589.78125 278.091431 3177.439941 343.129395 66244.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016300025 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300025 SCANS=14394 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300026 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300026 SCANS=14395 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300028 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300028 SCANS=14396 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300030 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-8(4-6-23-2)12(19)15-9(13(20)21)7-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t8-,9+/m1/s1 INCHIAUX=SRHWBNZRZCGJPD-BDAKNGLRSA-N PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300030 SCANS=14397 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016300032 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-aspartic acid (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)16-12(8(2)17)13(21)15-9(14(22)23)7-11(19)20/h8-9,12,17H,3-7H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=GXPACSSTTIIMHH-PTRXPTGYSA-N PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300032 SCANS=14398 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300034 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-glutamate_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(14(21)22)16-10(17)5-4-9(13(19)20)15-11(18)6-7-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/p-1/t9-,12-/m0/s1 INCHIAUX=MNPMOCQMZYZLHK-CABZTGNLSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300034 SCANS=14399 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300036 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-glutamine_L-phenylalanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)19-12(7-8-14(18)22)16(24)20-13(17(25)26)9-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H2,18,22)(H,19,23)(H,20,24)(H,25,26)/t12-,13-/m0/s1 INCHIAUX=AXAAZOVEDHMPMD-STQMWFEESA-N PUBMED=AP_191.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300036 SCANS=14400 51.78215 1072.819946 52.913231 1150.390015 53.878651 1179.26001 55.830669 1338.930054 57.49987 1189.319946 61.011391 2445.429932 89.060402 2033.959961 114.837387 1586.439941 116.070824 6521.290039 128.070663 2708.51001 130.065216 25757.339844 132.080856 27957.640625 142.064774 2501.379883 144.080612 2566.419922 158.084229 7200.470215 159.09166 34943.179688 159.651627 1792.319946 160.075211 2217.449951 170.060196 4465.640137 176.073868 5875.109863 185.07103 39061.210938 188.070511 2095.290039 203.081879 10024.389648 203.097763 1752.869995 217.081451 4345.680176 229.08197 6763.220215 231.11264 99016.617188 244.087769 1490.290039 259.107544 4957.319824 328.458191 1601.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016300038 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300038 SCANS=14401 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300040 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300040 SCANS=14402 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300042 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-8(2)7-11(22)20(15(17)18)6-4-5-10(16)13(23)19-12(9(3)21)14(24)25/h8-10,12,21H,4-7,16H2,1-3H3,(H3,17,18)(H,19,23)(H,24,25)/t9-,10+,12+/m1/s1 INCHIAUX=GWLFKLRDSIWXAT-SCVCMEIPSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300042 SCANS=14403 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300044 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartic acid_L-threonine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(5-10(18)19)12(20)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=BAGVQLCKVUQJCJ-FYBVGQRMSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300044 SCANS=14404 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300046 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)20-11(8-21)13(23)19-10(14(24)25)6-4-7-18-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=XYLHLUFPZJSKGL-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300046 SCANS=14405 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300048 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-11(17-14(19)8-9-23-2)15(20)18-13(16(21)22)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LEATXUDUYOEJJV-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300048 SCANS=14406 54.347931 1057.72998 55.628971 1134.589966 64.112038 1174.540039 66.690536 1261.099976 66.90966 1271.650024 82.82592 1575.420044 84.332512 1668.699951 86.060593 2575.879883 87.044731 1728.530029 92.552948 1811.810059 101.780327 1398.48999 103.054626 2956.709961 104.071068 9755.299805 114.197151 1661.410034 119.072731 3161.030029 120.081047 40309.410156 146.059952 5981.709961 148.112061 13093.009766 164.071533 1991.829956 192.101822 66783.382812 224.977539 1460.079956 231.948166 1602.040039 235.740402 1594.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300050 PEPMASS=343.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-isoleucine (known isomers: 9; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-4-8(2)11(13(18)19)15-12(17)9(7-21)14-10(16)5-6-20-3/h8-9,11,21H,4-7H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=JBBXBQXAWMHEBX-QXEWZRGKSA-N PUBMED=AP_191.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300050 SCANS=14407 62.980129 1236.25 65.044518 1228.51001 79.350197 1335.890015 108.650398 1622.930054 120.969002 1505.900024 141.097946 1551.73999 143.546265 1221.939941 154.07605 1581.939941 156.876266 1792.170044 193.847473 1431.75 244.061203 54589.78125 278.091431 3177.439941 343.129395 66244.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016300052 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-proline_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C11H18N2O5/c1-18-6-4-9(14)13-5-2-3-8(13)11(17)12-7-10(15)16/h8H,2-7H2,1H3,(H,12,17)(H,15,16)/t8-/m0/s1 INCHIAUX=HARBRPODZFOTRK-QMMMGPOBSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300052 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300052 SCANS=14408 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300054 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10+/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-GNKRQNHBSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300054 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300054 SCANS=14409 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016300056 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-aspartic acid (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)16-11(8(3)17)13(21)15-9(14(22)23)6-10(18)19/h7-9,11,17H,4-6H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=KMVCEEBVALZZEX-VDXOJMHISA-N PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300056 SCANS=14410 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300058 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300058 SCANS=14411 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300060 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300060 SCANS=14412 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300062 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300062 SCANS=14413 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300064 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300064 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300064 SCANS=14414 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300066 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300066 SCANS=14415 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300068 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_191.mzML:scan:1969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300068 SCANS=14416 50.774349 1062.579956 52.090729 1068.859985 61.799629 1215.430054 63.13459 1197.859985 71.184082 1336.890015 74.897133 1464.540039 89.039467 2881.469971 116.049553 2433.159912 118.06546 3743.52002 128.953247 1799.72998 134.059998 3052.77002 144.044418 41919.800781 162.054626 6186.0 166.001205 1686.52002 188.03421 131377.28125 216.065445 49811.320312 299.063782 1373.819946 300.655853 1446.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016300070 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=AKSYTQQVYSASAL-AWEZNQCLSA-N PUBMED=AP_191.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300070 SCANS=14417 53.378429 1058.300049 53.932652 1163.119995 54.190651 1356.800049 58.944939 1087.170044 59.426418 1239.819946 60.103939 1385.609985 67.042183 1237.810059 74.035088 1255.73999 83.097893 1611.780029 84.48555 1299.569946 88.275223 1184.069946 90.563667 1282.550049 100.076271 7634.77002 101.05999 2334.610107 103.054604 1756.060059 118.086456 14569.580078 119.073189 3498.639893 120.080917 37395.808594 135.607483 1586.890015 140.123444 1439.089966 146.060013 3846.830078 148.111877 12607.580078 164.070435 3187.060059 189.998688 1527.430054 192.101868 59702.519531 308.781708 1596.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016300072 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=AKSYTQQVYSASAL-AWEZNQCLSA-N PUBMED=AP_191.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300072 SCANS=14418 53.193161 1294.829956 55.22694 1181.859985 57.556171 1419.839966 64.526772 1500.400024 72.081573 9773.099609 90.051743 1431.75 91.054733 1854.699951 93.070358 3507.620117 94.956093 1418.530029 103.054604 9670.75 105.070099 2914.649902 110.004189 1456.77002 118.08622 3181.360107 119.073547 7821.120117 120.081009 116589.023438 128.130188 1602.390015 131.085556 6398.27002 146.059998 16671.140625 148.112076 38871.460938 151.355774 1660.030029 164.070663 6152.589844 192.101807 214186.609375 220.097122 8619.620117 225.440948 1722.339966 232.914352 1848.880005 245.128891 2514.77002 260.953125 1722.400024 292.470978 1584.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016300074 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-tyrosine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=AKSYTQQVYSASAL-AWEZNQCLSA-N PUBMED=AP_191.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300074 SCANS=14419 53.610661 1119.890015 55.055099 3581.199951 72.081596 6869.890137 72.730652 1238.300049 93.214043 1393.949951 98.060387 8257.700195 100.112503 5152.810059 116.070908 34237.820312 120.080971 16564.160156 135.220383 1336.359985 144.101898 109871.242188 166.08609 4979.830078 172.09697 2555.47998 185.750107 1364.459961 229.60907 1763.26001 281.059357 1473.719971 333.45813 1612.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016300076 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_191.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300076 SCANS=14420 60.060032 1390.050049 70.06591 58495.460938 70.447067 1206.5 86.060623 2650.73999 90.055702 3108.179932 96.04467 2741.459961 98.096992 10551.139648 101.274551 1287.48999 104.794701 1214.75 113.071274 47735.789062 114.055344 33445.699219 115.086746 2065.22998 121.798523 1119.560059 139.050095 9629.269531 141.065918 7451.77002 141.101791 2860.409912 142.086304 165157.921875 159.076157 1988.01001 185.092041 10719.410156 187.108215 6388.47998 190.090378 2110.290039 213.087006 3952.209961 224.927078 1637.26001 231.097427 14636.69043 248.144333 1473.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016300078 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-NHCYSSNCSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300078 SCANS=14421 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300080 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-NHCYSSNCSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300080 SCANS=14422 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300082 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-isoleucine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-NHCYSSNCSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300082 SCANS=14423 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300084 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-11(6-10-7-16-9-17-10)14(22)19-12(8-20)15(23)24/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=YIAKSQRXCCBYDX-RYUDHWBXSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300084 SCANS=14424 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016300086 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(11(3)20)17(23)24/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=WXADXNWBPVFSSD-XBFCOCLRSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300086 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300086 SCANS=14425 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016300088 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-4-7(2)10(17)13-8(6-14)11(18)12-5-9(15)16/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,17)(H,15,16)/t7?,8-/m0/s1 INCHIAUX=CPXQMDZRDVNNAZ-MQWKRIRWSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300088 SCANS=14426 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016300090 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-M PUBMED=AP_191.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300090 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300090 SCANS=14427 54.726009 1253.390015 56.050381 10992.549805 76.022171 5688.600098 82.029266 4538.450195 83.902786 1320.089966 84.045029 123562.429688 84.08165 3549.929932 85.028976 4223.75 90.055473 1570.339966 90.203217 1637.300049 100.03949 5465.950195 102.055321 4590.399902 105.000893 3746.330078 112.076073 9116.080078 114.03756 4087.780029 122.027267 28046.349609 122.587967 1689.900024 123.056053 1539.439941 128.034271 6749.089844 128.070724 171808.203125 130.050034 40622.820312 132.011536 3735.02002 133.031281 2312.52002 142.032211 39497.789062 148.042648 11670.030273 148.060699 3367.5 156.06546 68592.59375 170.027191 4213.120117 174.07608 126861.460938 184.060455 2971.52002 187.053436 5361.930176 188.037552 41337.71875 195.021774 2046.48999 202.071167 27283.689453 213.033066 29123.730469 215.048416 6929.370117 231.043274 1886.969971 233.058731 8928.469727 241.02742 8314.849609 241.063644 9683.80957 248.422714 1563.369995 259.038513 6071.450195 259.0737 9035.55957 277.084717 2734.590088 282.121307 10557.209961 287.069 5546.819824 305.080505 11366.69043 343.303894 1723.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016300093 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-15(10-21)18(25)26/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=YTXGGRJIWNTOFD-CNSWMUILSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300093 SCANS=14428 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300095 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-15(10-21)18(25)26/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=YTXGGRJIWNTOFD-CNSWMUILSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300095 SCANS=14429 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016300097 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300097 SCANS=14430 61.011429 5098.459961 71.428368 1391.47998 77.57299 1215.599976 79.376152 1403.0 93.070267 1979.339966 103.054626 4809.240234 105.070183 2001.73999 110.604179 1316.209961 116.033981 1434.23999 117.098572 1333.900024 119.07325 5886.22998 120.081047 86716.453125 128.07077 9313.919922 131.085785 2712.709961 132.065552 2005.939941 146.06012 13135.450195 148.112015 28815.160156 164.070587 4479.75 176.07399 15268.879883 192.101807 116903.210938 196.726807 1579.890015 281.138367 1845.23999 283.798584 1568.540039 307.129272 9210.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016300099 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300099 SCANS=14431 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300100 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300100 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300100 SCANS=14432 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300102 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300102 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300102 SCANS=14433 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300104 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=WAXISLGWPLOEIS-ONGXEEELSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300104 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300104 SCANS=14434 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016300106 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)15-11(7(3)16)12(20)14-8(13(21)22)5-10(18)19/h6-8,11,16H,4-5H2,1-3H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=KXXUVFPVGUBJFQ-FYBVGQRMSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300106 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300106 SCANS=14435 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300108 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(13(20)21)6-11(19)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t7?,8-,9+,12+/m1/s1 INCHIAUX=VNXNPZTVGJHDGY-CDLSRNGISA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300108 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300108 SCANS=14436 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300110 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300110 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300110 SCANS=14437 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300112 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-11(9-17)13(19)16-10(14(20)21)7-8-22-2/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=SPKMOYUFCWTBOM-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300112 SCANS=14438 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300114 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_191.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300114 SCANS=14439 60.060032 1390.050049 70.06591 58495.460938 70.447067 1206.5 86.060623 2650.73999 90.055702 3108.179932 96.04467 2741.459961 98.096992 10551.139648 101.274551 1287.48999 104.794701 1214.75 113.071274 47735.789062 114.055344 33445.699219 115.086746 2065.22998 121.798523 1119.560059 139.050095 9629.269531 141.065918 7451.77002 141.101791 2860.409912 142.086304 165157.921875 159.076157 1988.01001 185.092041 10719.410156 187.108215 6388.47998 190.090378 2110.290039 213.087006 3952.209961 224.927078 1637.26001 231.097427 14636.69043 248.144333 1473.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016300116 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartic acid_L-threonine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(12(19)20)5-10(18)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=SCVJYWCVSAYNBS-FYBVGQRMSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300116 SCANS=14440 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300118 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(20)17-12(15(21)16-9-13(18)19)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,21)(H,17,20)(H,18,19)/t12-/m0/s1 INCHIAUX=DJTHSTREGJEHKK-LBPRGKRZSA-N PUBMED=AP_191.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300118 SCANS=14441 54.892681 1120.0 58.31226 1118.27002 78.627937 1325.819946 80.600517 1217.290039 84.044693 1705.390015 84.081421 23786.140625 84.39566 1368.189941 87.044403 1924.630005 98.059868 1801.390015 100.07608 3450.530029 110.060333 3148.310059 112.112221 3520.379883 115.054428 1862.540039 118.0653 5111.799805 127.086746 7961.390137 127.926537 1375.140015 128.07074 32141.140625 130.065231 18891.169922 132.080902 13933.820312 142.065048 2615.51001 144.080933 7662.450195 146.06015 36703.339844 153.065918 4562.149902 156.101913 81344.726562 159.091675 70715.351562 160.075439 1761.920044 161.059631 4026.199951 168.08107 2842.77002 169.077011 1903.599976 170.05986 9244.05957 186.091309 5128.140137 187.086517 3196.889893 188.070557 73501.921875 195.090469 3520.790039 196.075592 1620.099976 199.107346 4582.240234 205.097 15217.870117 213.102371 4450.859863 227.118027 4705.660156 245.128754 38839.0 END IONS BEGIN IONS TITLE=CCMSLIB00016300120 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-2-3-4-5-9(15)13-8(7-14)11(18)12-6-10(16)17/h8,14H,2-7H2,1H3,(H,12,18)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=FAZOLIPEXYVXBD-QMMMGPOBSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300120 SCANS=14442 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016300122 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QVXAOZKLRSNPLA-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300122 SCANS=14443 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300124 PEPMASS=343.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-leucine (known isomers: 9; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-7(2)4-9(13(19)20)15-12(18)10(6-21)14-11(17)5-8(3)16/h7-10,16,21H,4-6H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=DRKDSABUOPBBSO-AGROOBSYSA-N PUBMED=AP_191.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300124 SCANS=14444 62.980129 1236.25 65.044518 1228.51001 79.350197 1335.890015 108.650398 1622.930054 120.969002 1505.900024 141.097946 1551.73999 143.546265 1221.939941 154.07605 1581.939941 156.876266 1792.170044 193.847473 1431.75 244.061203 54589.78125 278.091431 3177.439941 343.129395 66244.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016300126 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(6-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=SPDWKSMUFKRETE-CDLSRNGISA-N PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300126 SCANS=14445 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300128 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=YUQSHZZRCJAQTK-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300128 SCANS=14446 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300130 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)21-16(14-15-9-6-4-7-10-15)19(24)22-13-8-11-17(22)20(25)26/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,23)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=AWAAJCHRQJIVRD-IRXDYDNUSA-N PUBMED=AP_191.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300130 SCANS=14447 51.279819 1151.23999 62.810341 1329.810059 73.91217 1257.069946 75.717247 1371.27002 84.692589 1304.26001 90.050323 1461.52002 90.977173 15249.980469 92.553497 1595.089966 93.070259 4725.080078 95.049858 1635.390015 95.521873 1485.189941 103.054764 9757.990234 105.070213 3845.27002 119.073242 6881.680176 120.081039 88936.632812 121.065018 60533.28125 131.085373 3493.370117 138.091476 21057.25 146.060135 13552.209961 148.112122 26946.300781 164.070984 5164.180176 182.936981 1598.079956 192.101929 115869.757812 220.934265 16116.44043 288.922424 2228.97998 289.84021 1614.660034 311.13681 1873.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016300132 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300132 SCANS=14448 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300134 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300134 SCANS=14449 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300136 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300136 SCANS=14450 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300138 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)18-11(5-10-6-16-8-17-10)14(22)19-12(7-20)15(23)24/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=SMFCYPBYFXXCAW-WEBCLNCGSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300138 SCANS=14451 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016300140 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300140 SCANS=14452 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300142 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300142 SCANS=14453 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300144 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300144 SCANS=14454 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300146 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(14-9(16)5-7(3)15)11(17)13-8(4)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=GIXWXSKASCQYCA-CFGJQEBVSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300146 SCANS=14455 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300148 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-threonine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O5/c1-5(2)9(15)12-6(3)10(16)13-8(7(4)14)11(17)18/h6-8,14H,1H2,2-4H3,(H,12,15)(H,13,16)(H,17,18)/t6-,7+,8-/m0/s1 INCHIAUX=PKVFGRYKQPXXKK-RNJXMRFFSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300148 SCANS=14456 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300150 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300150 SCANS=14457 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300152 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300152 SCANS=14458 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300154 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300154 SCANS=14459 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300156 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-alanine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(12(18)14-9(4)13(19)20)15-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=DGUSSESBLHIVAM-ONGXEEELSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300156 SCANS=14460 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016300158 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(7-11(19)20)13(21)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=WFGPWAMLWBHEIX-PTRXPTGYSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300158 SCANS=14461 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300160 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=BMFMUJQXIOVVAI-QBZZVYAZSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300160 SCANS=14462 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016300162 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300162 SCANS=14463 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300164 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300164 SCANS=14464 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300166 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300166 SCANS=14465 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300168 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=HHPIXIAKFWUFRJ-ZOCYIJKUSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300168 SCANS=14466 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300170 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=HHPIXIAKFWUFRJ-ZOCYIJKUSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300170 SCANS=14467 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300172 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300172 SCANS=14468 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300174 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300174 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300174 SCANS=14469 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300176 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300176 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300176 SCANS=14470 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300178 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300178 SCANS=14471 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300180 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300180 SCANS=14472 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300182 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(13)4-8(14)11-6(2)9(15)12-7(3)10(16)17/h5-7,13H,4H2,1-3H3,(H,11,14)(H,12,15)(H,16,17)/t5?,6-,7-/m0/s1 INCHIAUX=DZEPZNBAYADTTD-BYRXKDITSA-N PUBMED=AP_191.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300182 SCANS=14473 54.468971 1017.77002 54.810699 1110.640015 55.036839 1085.25 56.050381 1198.630005 57.247398 1134.180054 64.027023 1120.359985 65.240753 1402.140015 71.496223 1298.130005 80.16317 1114.109985 84.045036 14099.759766 84.081459 3040.659912 112.076149 3946.139893 128.070801 12854.30957 129.102509 10401.05957 130.049927 4020.100098 155.08139 32639.970703 155.093338 2352.73999 156.065323 4534.970215 158.081238 1686.140015 173.087906 1438.119995 174.076675 1912.709961 201.086594 6388.200195 201.123322 57115.789062 202.071136 2015.660034 229.118973 1452.73999 232.276352 1554.609985 247.12941 3616.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016300184 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300184 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300184 SCANS=14474 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300185 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=LPCWMQNCQHIMFT-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300185 SCANS=14475 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300187 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=LPCWMQNCQHIMFT-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300187 SCANS=14476 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300189 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(13(20)21)7-11(19)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=ZSHPHUZUMUFYNH-PTRXPTGYSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300189 SCANS=14477 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300192 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300192 SCANS=14478 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300193 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300193 SCANS=14479 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300195 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-9(2)12(20-11(21)6-8-25-3)13(22)19-10(14(23)24)5-4-7-18-15(16)17/h9-10,12H,4-8H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t10-,12-/m0/s1 INCHIAUX=LVWJWGAQVFDQFL-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300195 SCANS=14480 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300198 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-9(6-16)12(20)15-8(13(21)22)5-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9+/m0/s1 INCHIAUX=JEXWZTVKWCWZPI-SXNZSPLWSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300198 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300198 SCANS=14481 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300200 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-13(9-11-5-7-12(21)8-6-11)16(23)19-14(10-20)17(24)25/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=CDGUNHMVGFOJGP-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300200 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300200 SCANS=14482 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016300202 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-proline (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-9(2)7-12(18)15-10(8-17)13(19)16-6-4-5-11(16)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=GRYKXQBXRRUHAS-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300202 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300202 SCANS=14483 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300204 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-leucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=AHWGTURAFDABRZ-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300204 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300204 SCANS=14484 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300206 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-leucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=AHWGTURAFDABRZ-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300206 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300206 SCANS=14485 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300207 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-leucine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=AHWGTURAFDABRZ-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300207 SCANS=14486 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300210 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(20-15(23)8-11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=PUHGVRCKDPKVJR-VYIWWYPRSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300210 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300210 SCANS=14487 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300212 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(20-15(23)8-11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=PUHGVRCKDPKVJR-VYIWWYPRSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300212 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300212 SCANS=14488 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016300214 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=GJYPPTBFTOYUBT-ONGXEEELSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300214 SCANS=14489 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016300215 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_191.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300215 SCANS=14490 60.060032 1390.050049 70.06591 58495.460938 70.447067 1206.5 86.060623 2650.73999 90.055702 3108.179932 96.04467 2741.459961 98.096992 10551.139648 101.274551 1287.48999 104.794701 1214.75 113.071274 47735.789062 114.055344 33445.699219 115.086746 2065.22998 121.798523 1119.560059 139.050095 9629.269531 141.065918 7451.77002 141.101791 2860.409912 142.086304 165157.921875 159.076157 1988.01001 185.092041 10719.410156 187.108215 6388.47998 190.090378 2110.290039 213.087006 3952.209961 224.927078 1637.26001 231.097427 14636.69043 248.144333 1473.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016300217 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300217 SCANS=14491 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300219 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(13(20)21)7-11(19)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=ZSHPHUZUMUFYNH-PTRXPTGYSA-N PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300219 SCANS=14492 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300221 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-threonine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)19-14(10-13-7-5-4-6-8-13)17(23)20-16(12(3)21)18(24)25/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=SBBUCLVYWQVVBB-INWMFGNUSA-N PUBMED=AP_191.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300221 SCANS=14493 52.11998 1169.089966 53.185001 1334.650024 54.088089 1185.47998 60.841579 1669.98999 67.836884 1335.670044 79.537529 1593.969971 86.097061 23174.300781 86.347038 1497.040039 89.659401 1522.369995 91.054764 3399.139893 93.070282 2954.439941 102.055344 3273.139893 103.054733 8154.339844 105.07019 3609.830078 118.064499 1537.97998 119.07325 9946.959961 120.081047 156947.328125 131.085419 6092.470215 132.101807 5816.22998 143.87146 1548.380005 145.462479 1431.98999 146.060135 22134.050781 148.11203 57917.101562 157.282272 1518.290039 158.117737 8519.490234 164.070221 7031.379883 170.212357 1605.449951 192.101883 292980.0 220.096954 9748.75 259.144836 2713.820068 286.672821 1751.209961 322.62027 1647.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300223 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-valine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=YRBJROHPIWFVLU-KOLCDFICSA-N PUBMED=AP_191.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300223 SCANS=14494 54.401539 1254.800049 55.05497 4857.740234 55.899158 1090.689941 72.081573 22150.570312 90.97728 19542.779297 98.060417 11034.070312 100.112602 5915.379883 106.750023 1586.079956 116.070992 50498.769531 118.086357 1982.52002 130.745575 1568.300049 142.656509 1249.420044 144.101959 176325.78125 172.09639 11880.240234 197.128464 1779.310059 220.935013 5711.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016300226 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300226 SCANS=14495 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300228 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300228 SCANS=14496 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300230 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300230 SCANS=14497 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300232 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)18-13(16(22)17-11-15(20)21)10-12-7-5-4-6-8-12/h3-9,13H,2,10-11H2,1H3,(H,17,22)(H,18,19)(H,20,21)/b9-3+/t13-/m0/s1 INCHIAUX=DLOSCLQVEIRIEE-FOWFJEMPSA-N PUBMED=AP_191.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300232 SCANS=14498 56.41428 1340.560059 60.595871 1461.859985 78.977142 1323.98999 87.174408 1340.079956 90.977249 3873.669922 130.056793 1340.420044 130.065414 6172.870117 132.080887 23394.480469 143.072845 2636.689941 144.080704 3273.409912 155.038956 1282.97998 157.076035 2720.280029 158.083771 6091.160156 159.091705 27224.730469 160.075577 2039.819946 170.060013 4554.779785 174.091431 5813.299805 185.070969 43456.640625 202.073486 2191.669922 203.081223 11974.580078 216.101379 10735.139648 231.112656 85262.710938 259.108093 10210.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016300234 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=DZINWGLRPXDWIR-MQWKRIRWSA-N PUBMED=AP_191.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300234 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300234 SCANS=14499 52.140369 1275.02002 53.17107 1105.569946 56.05027 1557.920044 58.06596 2074.959961 58.995731 4095.120117 69.396767 1204.670044 71.073532 3711.25 72.045174 1893.439941 74.002602 2196.840088 74.006653 31717.849609 74.060867 1532.420044 74.267517 1392.939941 75.027039 2661.610107 76.022209 12788.44043 78.06958 1233.0 87.026756 1858.599976 92.553688 1576.400024 94.458687 1300.579956 100.076172 1781.310059 101.070953 1768.369995 102.001244 29282.240234 102.037491 10750.830078 103.045349 2690.47998 104.053436 8298.049805 114.055359 2108.149902 117.996094 4233.5 120.011848 2563.120117 121.032921 1929.640015 130.031921 1865.51001 130.065262 17546.529297 132.044907 8355.589844 146.027039 105473.226562 147.058624 19290.119141 148.042542 31173.050781 148.053497 2162.26001 157.07605 7388.600098 158.060013 23172.419922 160.133698 2400.429932 173.070816 3371.22998 174.021912 15786.860352 175.054016 6834.080078 175.086639 18030.279297 176.074081 2074.76001 176.26387 1491.819946 192.069244 5716.689941 201.065536 9236.05957 203.081894 1532.459961 217.674026 1388.25 219.079758 2922.860107 220.063721 179827.9375 247.07431 3168.330078 247.107239 3152.100098 248.058823 3318.070068 260.279388 1531.579956 275.103424 1580.619995 293.117065 1462.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300235 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=DZINWGLRPXDWIR-MQWKRIRWSA-N PUBMED=AP_191.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300235 SCANS=14500 55.617119 1076.26001 56.534409 1162.23999 58.99593 1535.189941 59.3969 1078.089966 59.767941 1221.73999 62.089512 1090.859985 62.87653 1102.359985 63.276951 976.679993 71.073677 1973.880005 72.081573 21023.210938 74.006638 1561.189941 76.022377 10545.339844 85.759956 1298.800049 92.545853 1614.150024 95.549652 1361.920044 102.001266 2515.030029 104.053398 2670.699951 113.042427 3764.0 118.086418 5411.390137 130.064987 8761.080078 132.044556 3603.02002 144.102097 1513.599976 148.042664 51409.589844 157.076523 3658.47998 158.060287 12495.830078 159.121658 1577.969971 160.133072 2195.52002 173.07164 2341.169922 175.0867 11771.519531 176.037506 2239.25 201.066101 7866.419922 202.089188 6554.950195 230.084595 3032.689941 247.110123 6990.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016300237 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O6/c1-9(2)14(17(24)25)19-16(23)13(18-15(22)10(3)20)8-11-4-6-12(21)7-5-11/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JTBSEFRRTIBWAP-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300237 SCANS=14501 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016300239 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300239 SCANS=14502 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300242 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300242 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300242 SCANS=14503 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300244 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300244 SCANS=14504 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300246 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300246 SCANS=14505 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300248 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)21-15(18(25)22-16(11(3)23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,24)(H,22,25)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=JNDYMPBHINSSJK-RLCCDNCMSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300248 SCANS=14506 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016300249 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)14-8(5-10(17)18)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=CLPOVLRREIAFTC-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300249 SCANS=14507 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300252 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(20-15(22)8-9-26-3)17(23)19-14(18(24)25)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=FEZGWTAKFYVUFU-HOCLYGCPSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300252 SCANS=14508 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300254 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(20-15(22)8-9-26-3)17(23)19-14(18(24)25)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=FEZGWTAKFYVUFU-HOCLYGCPSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300254 SCANS=14509 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016300255 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)20-16(11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=STQMWKGJKNFBFK-WPGHFRTFSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300255 SCANS=14510 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300258 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)20-16(11(3)21)17(24)19-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,24)(H,20,23)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=STQMWKGJKNFBFK-WPGHFRTFSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300258 SCANS=14511 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016300260 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300260 SCANS=14512 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300261 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300261 SCANS=14513 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300264 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-2-3-4-5-9(15)13-8(7-14)11(18)12-6-10(16)17/h8,14H,2-7H2,1H3,(H,12,18)(H,13,15)(H,16,17)/t8-/m1/s1 INCHIAUX=FAZOLIPEXYVXBD-MRVPVSSYSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300264 SCANS=14514 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016300266 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)14-8(5-10(17)18)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,19)(H,15,20)(H,17,18)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=CLPOVLRREIAFTC-NPPUSCPJSA-M PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300266 SCANS=14515 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300268 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300268 SCANS=14516 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300270 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300270 SCANS=14517 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300272 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300272 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300272 SCANS=14518 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300274 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(15-12(18)6-9(3)4)13(19)16-11(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=NAAMCBOMGNYRDS-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300274 SCANS=14519 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300276 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(15-12(18)6-9(3)4)13(19)16-11(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=NAAMCBOMGNYRDS-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300276 SCANS=14520 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300278 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(15-12(18)6-9(3)4)13(19)16-11(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=NAAMCBOMGNYRDS-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300278 SCANS=14521 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300280 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-3-11(2)15(20)17-10-14(19)18-13(16(21)22)9-12-7-5-4-6-8-12/h3-8,13H,9-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/b11-3+/t13-/m0/s1 INCHIAUX=NZJFSLAASYGMDG-TWXILYBASA-N PUBMED=AP_191.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300280 SCANS=14522 56.41428 1340.560059 60.595871 1461.859985 78.977142 1323.98999 87.174408 1340.079956 90.977249 3873.669922 130.056793 1340.420044 130.065414 6172.870117 132.080887 23394.480469 143.072845 2636.689941 144.080704 3273.409912 155.038956 1282.97998 157.076035 2720.280029 158.083771 6091.160156 159.091705 27224.730469 160.075577 2039.819946 170.060013 4554.779785 174.091431 5813.299805 185.070969 43456.640625 202.073486 2191.669922 203.081223 11974.580078 216.101379 10735.139648 231.112656 85262.710938 259.108093 10210.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016300282 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-threonine_L-threonine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(16)4-5-9(19)14-10(7(2)17)12(20)15-11(8(3)18)13(21)22/h7-8,10-11,17-18H,4-5H2,1-3H3,(H,14,19)(H,15,20)(H,21,22)/t7-,8-,10+,11+/m1/s1 INCHIAUX=DHBBZDNWAZELDZ-HZQMYPQZSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300282 SCANS=14523 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300284 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-threonine_L-valine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-5-6-7-10(18)15-12(9(4)17)13(19)16-11(8(2)3)14(20)21/h5,8-9,11-12,17H,1,6-7H2,2-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=SCTZISITUGDKHS-USWWRNFRSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300284 SCANS=14524 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300286 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)13-8(2)11(17)14-9(7-15)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=UKFNUFJGJUVMGH-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300286 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300286 SCANS=14525 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300288 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-7(2)4-9(15)13-8(6-14)11(18)12-5-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=VMYZFKIQDYFBJF-MQWKRIRWSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300288 SCANS=14526 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016300290 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-aspartic acid (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)16-12(8(3)17)13(21)15-9(14(22)23)6-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=LCJXFIRQGVECIO-CDLSRNGISA-N PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300290 SCANS=14527 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300293 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_glycine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(18)14-10(8(3)15)12(19)13-6-9(16)17/h7-8,10,15H,4-6H2,1-3H3,(H,13,19)(H,14,18)(H,16,17)/t7?,8-,10+/m1/s1 INCHIAUX=RMURKYZVTUZHNM-VWHDNNRLSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300293 SCANS=14528 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300295 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=HHPIXIAKFWUFRJ-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300295 SCANS=14529 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300297 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)15-10(6-7-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=HHPIXIAKFWUFRJ-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300297 SCANS=14530 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300299 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=JINVPVVZLAKZFM-JFGNBEQYSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300299 SCANS=14531 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300301 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=JINVPVVZLAKZFM-JFGNBEQYSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300301 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300301 SCANS=14532 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300303 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=JINVPVVZLAKZFM-JFGNBEQYSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300303 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300303 SCANS=14533 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300305 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(18(25)26)20-17(24)14(19-15(23)8-11(3)21)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=LRXYLCUZFRNLFW-VYIWWYPRSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300305 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300305 SCANS=14534 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300307 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-10(2)16(18(25)26)20-17(24)14(19-15(23)8-11(3)21)9-12-4-6-13(22)7-5-12/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,16-/m0/s1 INCHIAUX=LRXYLCUZFRNLFW-VYIWWYPRSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300307 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300307 SCANS=14535 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016300309 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)19-13(9-11-5-3-2-4-6-11)16(24)20-14(22)8-7-12(18)17(25)26/h2-6,12-13H,7-9,18H2,1H3,(H,19,23)(H,25,26)(H,20,22,24)/t12-,13-/m0/s1 INCHIAUX=KDOVITNLGILNJY-STQMWFEESA-N PUBMED=AP_191.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300309 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300309 SCANS=14536 51.78215 1072.819946 52.913231 1150.390015 53.878651 1179.26001 55.830669 1338.930054 57.49987 1189.319946 61.011391 2445.429932 89.060402 2033.959961 114.837387 1586.439941 116.070824 6521.290039 128.070663 2708.51001 130.065216 25757.339844 132.080856 27957.640625 142.064774 2501.379883 144.080612 2566.419922 158.084229 7200.470215 159.09166 34943.179688 159.651627 1792.319946 160.075211 2217.449951 170.060196 4465.640137 176.073868 5875.109863 185.07103 39061.210938 188.070511 2095.290039 203.081879 10024.389648 203.097763 1752.869995 217.081451 4345.680176 229.08197 6763.220215 231.11264 99016.617188 244.087769 1490.290039 259.107544 4957.319824 328.458191 1601.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016300311 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)19-11(8-21)13(23)20-15(17)18-7-4-6-10(16)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9?,10-,11-/m0/s1 INCHIAUX=RZDVDUHEFNAFML-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300311 SCANS=14537 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300313 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300313 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300313 SCANS=14538 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300315 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300315 SCANS=14539 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300317 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300317 SCANS=14540 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300319 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-10(7-16)12(18)15-9(13(19)20)4-5-21-3/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=BKRNWJOVKOCLFV-VHSXEESVSA-N PUBMED=AP_191.mzML:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300319 SCANS=14541 52.176231 1288.839966 55.055092 2650.600098 64.785088 1321.23999 72.081467 12354.990234 98.060516 8984.070312 100.112534 4583.02002 104.053268 7848.740234 107.618683 1314.22998 116.070923 36254.671875 133.032333 2723.899902 144.10199 137974.8125 150.058182 6207.100098 172.097015 6941.47998 228.303772 1446.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016300321 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-8(2)13(15(23)24)19-14(22)11(5-10-6-16-7-17-10)18-12(21)4-9(3)20/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,13-/m0/s1 INCHIAUX=IGFNPOQBCFSQAC-PAJVWHMTSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300321 SCANS=14542 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016300323 PEPMASS=341.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-methionine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)17-12(9-11-23-2)15(20)18-10-6-7-13(18)16(21)22/h1,12-13H,4-11H2,2H3,(H,17,19)(H,21,22)/t12-,13+/m1/s1 INCHIAUX=VJQPZZBQMWGXBM-OLZOCXBDSA-N PUBMED=AP_191.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300323 SCANS=14543 56.05027 1743.319946 61.008919 1698.880005 61.011539 20938.310547 69.573776 1241.48999 74.087151 1256.900024 86.029213 1283.609985 90.977074 4180.890137 92.553421 3221.0 93.070511 2330.98999 105.311523 1402.22998 115.791344 1238.910034 116.070717 2354.570068 119.526062 1305.949951 121.056419 3064.110107 121.065041 51065.0 121.073738 3444.97998 127.050423 1565.369995 128.070724 32853.28125 128.080261 1928.689941 130.031845 1566.170044 138.091171 12658.94043 146.0811 3849.090088 158.027557 1540.119995 159.302521 1518.829956 173.09198 7374.77002 176.073868 52491.621094 204.957153 1862.060059 247.10817 3208.360107 293.149109 13820.259766 301.68158 1502.569946 305.676514 1680.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016300325 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=VHNPSFJPERVJMR-RGUNJIMZSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300325 SCANS=14544 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016300327 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)17-10(4-9-5-15-7-16-9)13(21)18-11(6-19)14(22)23/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b8-3+/t10-,11-/m0/s1 INCHIAUX=FRWXTUXRWBVMBH-CWPUROJRSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300327 SCANS=14545 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016300330 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300330 SCANS=14546 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300331 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300331 SCANS=14547 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300333 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-histidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-11(6-19)13(21)18-10(14(22)23)4-9-5-15-7-16-9/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=JQIRONMZWJUKER-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300333 SCANS=14548 57.170589 1218.900024 61.91317 1327.920044 72.081444 6615.060059 78.538368 1388.560059 82.074471 1463.109985 83.061043 2576.709961 92.547523 3075.709961 93.045067 2124.929932 95.060722 4094.889893 96.907562 1390.25 98.060432 6034.459961 100.11261 2547.409912 110.071671 127257.882812 116.071022 24486.839844 130.94632 1380.800049 131.014236 1486.5 144.101913 45293.328125 151.398422 1430.540039 156.076828 140281.453125 158.474838 1445.310059 166.061005 2501.149902 226.217651 8553.839844 235.119476 2396.590088 281.125916 3155.090088 281.160461 4998.799805 309.155701 2911.280029 323.208191 1422.140015 327.130035 2595.340088 327.166168 33879.441406 327.205322 1843.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300335 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-16(12-13-7-9-14(23)10-8-13)18(25)22-15(19(26)27)6-3-4-11-20/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=HDLJMGOLDMMWBO-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300335 SCANS=14549 50.806309 1292.449951 57.049469 1321.180054 58.056541 1318.640015 60.976292 1401.109985 63.5774 1161.089966 65.038033 1453.030029 70.21714 1366.589966 72.081291 2457.939941 76.744598 1596.630005 90.331367 1575.400024 100.180183 1365.25 117.057938 1630.959961 118.065483 2364.639893 130.06517 11830.25 130.484116 1450.579956 132.080856 36216.660156 133.905518 1528.5 140.739151 1562.589966 142.064835 3064.780029 143.137589 1677.199951 144.081116 4608.129883 145.178421 1742.689941 158.083954 10963.370117 159.091705 45581.25 160.075623 3432.48999 167.060532 1977.98999 169.076004 2279.139893 170.060196 9581.820312 185.070755 56150.398438 187.12236 2261.25 202.072937 3115.159912 203.081635 15464.339844 231.112656 166054.6875 259.107544 17395.070312 341.89032 1643.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016300337 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-16(12-13-7-9-14(23)10-8-13)18(25)22-15(19(26)27)6-3-4-11-20/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=HDLJMGOLDMMWBO-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300337 SCANS=14550 56.17136 1428.579956 56.791229 1250.569946 72.081451 4656.120117 78.203194 1470.890015 82.81012 1549.630005 98.060539 3892.820068 100.112396 1844.380005 105.493042 1373.280029 116.071167 18372.169922 132.080887 2954.320068 144.081299 3410.889893 144.101913 55893.988281 146.059952 7395.540039 159.091873 23115.589844 172.095795 1815.969971 188.070435 25899.830078 205.096985 8594.540039 328.157532 1567.869995 372.771484 1654.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016300339 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)19-11(9-21)13(23)20-15(17)18-8-5-6-10(16)14(24)25/h10-11,21H,2-9,16H2,1H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t10-,11+/m0/s1 INCHIAUX=ULVICOBANHBOTL-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300339 SCANS=14551 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300341 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-7(2)10(11(16)17)13-9(15)6-12-8(14)4-5-18-3/h7,10H,4-6H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t10-/m0/s1 INCHIAUX=UZNDVQXXWLCLGR-JTQLQIEISA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300341 SCANS=14552 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016300343 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)14-10(7(3)15)11(17)13-8(5-20)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=YGVWWBFFPZCBPH-WEDXCCLWSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300343 SCANS=14553 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300345 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)14-10(7(3)15)11(17)13-8(5-20)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=YGVWWBFFPZCBPH-WEDXCCLWSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300345 SCANS=14554 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016300347 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O5/c1-5(2)8(13-9(15)7(4)14)10(16)12-6(3)11(17)18/h5-6,8H,1-4H3,(H,12,16)(H,13,15)(H,17,18)/t6-,8-/m0/s1 INCHIAUX=VNMVEBIMPXXHMV-XPUUQOCRSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300347 SCANS=14555 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300349 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(16-10(17)6-7-23-3)13(20)15-9(14(21)22)4-5-11(18)19/h8-9,12H,4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p-2/t9-,12-/m0/s1 INCHIAUX=ZNVXLWBZPXQLRL-CABZTGNLSA-L PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300349 SCANS=14556 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300351 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(15-11(17)8(3)16)12(18)14-9(13(19)20)5-6-21-4/h7,9-10H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=VMWXDPZMLBASRG-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300351 SCANS=14557 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016300353 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)19-12(7-20)14(22)18-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=QQCTWOQBVIVGGG-WEBCLNCGSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300353 SCANS=14558 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016300355 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-6(14)4-5-9(15)12-7(2)10(16)13-8(3)11(17)18/h7-8H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NZSQFWKWUIYVAP-YUMQZZPRSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300355 SCANS=14559 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300357 PEPMASS=343.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-isoleucine (known isomers: 9; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-4-7(2)11(13(19)20)15-12(18)9(6-21)14-10(17)5-8(3)16/h7-9,11,16,21H,4-6H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8?,9-,11-/m0/s1 INCHIAUX=KDPBXJNFONPZDG-ABRBJEARSA-N PUBMED=AP_191.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300357 SCANS=14560 62.980129 1236.25 65.044518 1228.51001 79.350197 1335.890015 108.650398 1622.930054 120.969002 1505.900024 141.097946 1551.73999 143.546265 1221.939941 154.07605 1581.939941 156.876266 1792.170044 193.847473 1431.75 244.061203 54589.78125 278.091431 3177.439941 343.129395 66244.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016300359 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300359 SCANS=14561 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300361 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300361 SCANS=14562 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300363 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300363 SCANS=14563 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300365 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=XVHVCKXUWMOGEA-ZJUUUORDSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300365 SCANS=14564 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016300367 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300367 SCANS=14565 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300369 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300369 SCANS=14566 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300371 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300371 SCANS=14567 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300373 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=KFIXYSMBSHOQDK-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300373 SCANS=14568 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016300375 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(12(19)20)5-11(18)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=NHBRORWOXYFZSN-NPPUSCPJSA-M PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300375 SCANS=14569 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300377 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14+/m0/s1 INCHIAUX=LHZOEEZGQCPVFP-UONOGXRCSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300377 SCANS=14570 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016300379 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300379 SCANS=14571 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300382 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300382 SCANS=14572 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300383 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300383 SCANS=14573 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300385 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(6-11(18)19)12(20)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t8-,9-/m0/s1 INCHIAUX=IXZUCDALXUBINC-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300385 SCANS=14574 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300387 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-CNSWMUILSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300387 SCANS=14575 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300389 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-CNSWMUILSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300389 SCANS=14576 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016300391 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)20-15(17)18-8-5-6-10(16)13(23)19-11(9-21)14(24)25/h10-11,21H,2-9,16H2,1H3,(H,19,23)(H,24,25)(H3,17,18,20,22)/t10-,11-/m0/s1 INCHIAUX=DRAFFHJSHPWHTE-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300391 SCANS=14577 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300393 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)18-13(8-11-4-6-12(21)7-5-11)16(23)19-14(9-20)17(24)25/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/b10-3+/t13-,14-/m0/s1 INCHIAUX=ZWGMYCYENBPGGA-POIIIUBBSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300393 SCANS=14578 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016300395 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-4-6(2)9(15)12-7(3)10(16)13-8(5-14)11(17)18/h4,7-8,14H,5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/b6-4+/t7-,8-/m0/s1 INCHIAUX=UQEGVEDSWLQDLT-ICLDZVTRSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300395 SCANS=14579 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300397 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)18-10-16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=IRNCEWMAULGNIQ-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300397 SCANS=14580 53.378429 1058.300049 53.932652 1163.119995 54.190651 1356.800049 58.944939 1087.170044 59.426418 1239.819946 60.103939 1385.609985 67.042183 1237.810059 74.035088 1255.73999 83.097893 1611.780029 84.48555 1299.569946 88.275223 1184.069946 90.563667 1282.550049 100.076271 7634.77002 101.05999 2334.610107 103.054604 1756.060059 118.086456 14569.580078 119.073189 3498.639893 120.080917 37395.808594 135.607483 1586.890015 140.123444 1439.089966 146.060013 3846.830078 148.111877 12607.580078 164.070435 3187.060059 189.998688 1527.430054 192.101868 59702.519531 308.781708 1596.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016300399 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)18-10-16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=IRNCEWMAULGNIQ-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300399 SCANS=14581 53.193161 1294.829956 55.22694 1181.859985 57.556171 1419.839966 64.526772 1500.400024 72.081573 9773.099609 90.051743 1431.75 91.054733 1854.699951 93.070358 3507.620117 94.956093 1418.530029 103.054604 9670.75 105.070099 2914.649902 110.004189 1456.77002 118.08622 3181.360107 119.073547 7821.120117 120.081009 116589.023438 128.130188 1602.390015 131.085556 6398.27002 146.059998 16671.140625 148.112076 38871.460938 151.355774 1660.030029 164.070663 6152.589844 192.101807 214186.609375 220.097122 8619.620117 225.440948 1722.339966 232.914352 1848.880005 245.128891 2514.77002 260.953125 1722.400024 292.470978 1584.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016300401 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)18-10-16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=IRNCEWMAULGNIQ-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300401 SCANS=14582 53.610661 1119.890015 55.055099 3581.199951 72.081596 6869.890137 72.730652 1238.300049 93.214043 1393.949951 98.060387 8257.700195 100.112503 5152.810059 116.070908 34237.820312 120.080971 16564.160156 135.220383 1336.359985 144.101898 109871.242188 166.08609 4979.830078 172.09697 2555.47998 185.750107 1364.459961 229.60907 1763.26001 281.059357 1473.719971 333.45813 1612.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016300404 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300404 SCANS=14583 61.011429 5098.459961 71.428368 1391.47998 77.57299 1215.599976 79.376152 1403.0 93.070267 1979.339966 103.054626 4809.240234 105.070183 2001.73999 110.604179 1316.209961 116.033981 1434.23999 117.098572 1333.900024 119.07325 5886.22998 120.081047 86716.453125 128.07077 9313.919922 131.085785 2712.709961 132.065552 2005.939941 146.06012 13135.450195 148.112015 28815.160156 164.070587 4479.75 176.07399 15268.879883 192.101807 116903.210938 196.726807 1579.890015 281.138367 1845.23999 283.798584 1568.540039 307.129272 9210.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016300406 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-tryptophan (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300406 SCANS=14584 56.17136 1428.579956 56.791229 1250.569946 72.081451 4656.120117 78.203194 1470.890015 82.81012 1549.630005 98.060539 3892.820068 100.112396 1844.380005 105.493042 1373.280029 116.071167 18372.169922 132.080887 2954.320068 144.081299 3410.889893 144.101913 55893.988281 146.059952 7395.540039 159.091873 23115.589844 172.095795 1815.969971 188.070435 25899.830078 205.096985 8594.540039 328.157532 1567.869995 372.771484 1654.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016300408 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-proline (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-8(2)12(15-11(18)7-9(3)17)13(19)16-6-4-5-10(16)14(20)21/h8-10,12,17H,4-7H2,1-3H3,(H,15,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=MTEFDNDJCJQRDD-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300408 SCANS=14585 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300410 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-proline (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-2-3-4-7-12(18)15-10(9-17)13(19)16-8-5-6-11(16)14(20)21/h10-11,17H,2-9H2,1H3,(H,15,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=PTNFMDXIQFANMY-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300410 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300410 SCANS=14586 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300412 PEPMASS=353.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O6/c1-10(2)7-15(22)18-14(9-20)16(23)19-13(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,20-21H,7-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t13-,14+/m0/s1 INCHIAUX=PVCNTYCWKLZLHR-UONOGXRCSA-N PUBMED=AP_191.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300412 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300412 SCANS=14587 62.731911 1491.449951 65.622047 1427.01001 70.359741 1193.050049 70.386963 1277.849976 71.45536 1329.97998 72.081642 6983.209961 72.307228 1204.880005 84.005882 1349.280029 91.054771 13557.240234 105.635986 1511.98999 116.393967 1515.810059 118.065742 1435.849976 118.086433 1657.810059 119.04937 16620.710938 119.136383 1358.439941 121.065063 4658.910156 132.240555 1614.310059 135.067703 8925.780273 136.075699 51921.140625 147.081284 4517.859863 161.328094 1674.079956 162.054932 21863.830078 164.107101 19785.699219 172.203812 1755.579956 180.065857 2238.73999 192.101074 1868.359985 208.096725 147183.421875 236.091492 5278.22998 244.173035 4295.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016300414 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-8(3-4-23-2)12(20)15-9(13(21)22)6-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=YNMDEIIJGMOICJ-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300414 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300414 SCANS=14588 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016300416 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)16-10(7-17)13(21)15-9(14(22)23)5-6-11(18)19/h8-10,17H,3-7H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t8?,9-,10+/m0/s1 INCHIAUX=PBRFYVTXZHOGIR-CBMCFHRWSA-L PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300416 SCANS=14589 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300418 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)19-14(9-12-5-7-13(22)8-6-12)17(24)20-15(10-21)18(25)26/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=SKPCPHFZYXNRAK-CNSWMUILSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300418 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300418 SCANS=14590 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300420 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)19-14(9-12-5-7-13(22)8-6-12)17(24)20-15(10-21)18(25)26/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=SKPCPHFZYXNRAK-CNSWMUILSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300420 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300420 SCANS=14591 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016300422 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N5O5/c1-8(2)7-11(22)19-15(17)18-6-4-5-10(16)13(23)20-12(9(3)21)14(24)25/h8-10,12,21H,4-7,16H2,1-3H3,(H,20,23)(H,24,25)(H3,17,18,19,22)/t9-,10+,12+/m1/s1 INCHIAUX=BCNVJRTVTHVPQM-SCVCMEIPSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300422 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300422 SCANS=14592 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300424 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-7(2)10(11(17)12-6-9(15)16)13-8(14)4-5-18-3/h7,10H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=GTQGBGQHSJVWAK-JTQLQIEISA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300424 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300424 SCANS=14593 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016300426 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-8(3-4-23-2)12(20)15-9(13(21)22)6-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9+/m1/s1 INCHIAUX=YNMDEIIJGMOICJ-ASODMVGOSA-N PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300426 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300426 SCANS=14594 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016300428 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)21-12(2)18(25)22-16(19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=JBYSVXOEUCPRSR-LRDDRELGSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300428 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300428 SCANS=14595 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016300430 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-8(2)12(14(24)25)20-13(23)10(16)5-4-6-18-15(17)19-11(22)7-9(3)21/h8-10,12,21H,4-7,16H2,1-3H3,(H,20,23)(H,24,25)(H3,17,18,19,22)/t9?,10-,12-/m0/s1 INCHIAUX=WTYSZEKOBFPWFE-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300430 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300430 SCANS=14596 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300432 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)4-8(15)13-10(7(3)14)11(18)12-5-9(16)17/h6-7,10,14H,4-5H2,1-3H3,(H,12,18)(H,13,15)(H,16,17)/t7-,10+/m1/s1 INCHIAUX=HDWHSDNBMWGSBZ-XCBNKYQSSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300432 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300432 SCANS=14597 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016300434 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-7(5-21)10(17)13-6(11(18)19)4-9(15)16/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=YLPFXGKMUMCQJJ-BQBZGAKWSA-N PUBMED=AP_191.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300434 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300434 SCANS=14598 54.726009 1253.390015 56.050381 10992.549805 76.022171 5688.600098 82.029266 4538.450195 83.902786 1320.089966 84.045029 123562.429688 84.08165 3549.929932 85.028976 4223.75 90.055473 1570.339966 90.203217 1637.300049 100.03949 5465.950195 102.055321 4590.399902 105.000893 3746.330078 112.076073 9116.080078 114.03756 4087.780029 122.027267 28046.349609 122.587967 1689.900024 123.056053 1539.439941 128.034271 6749.089844 128.070724 171808.203125 130.050034 40622.820312 132.011536 3735.02002 133.031281 2312.52002 142.032211 39497.789062 148.042648 11670.030273 148.060699 3367.5 156.06546 68592.59375 170.027191 4213.120117 174.07608 126861.460938 184.060455 2971.52002 187.053436 5361.930176 188.037552 41337.71875 195.021774 2046.48999 202.071167 27283.689453 213.033066 29123.730469 215.048416 6929.370117 231.043274 1886.969971 233.058731 8928.469727 241.02742 8314.849609 241.063644 9683.80957 248.422714 1563.369995 259.038513 6071.450195 259.0737 9035.55957 277.084717 2734.590088 282.121307 10557.209961 287.069 5546.819824 305.080505 11366.69043 343.303894 1723.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016300436 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)8(5)16)12(18)15-10(7(3)4)13(19)20/h6-7,9-10H,1-5H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FYWSCGLUZXLSIL-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300436 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300436 SCANS=14599 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016300437 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)17-12(15(23)16-8-14(21)22)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,23)(H,17,20)(H,21,22)/t9?,12-/m0/s1 INCHIAUX=XNXZTQLMKKJTDG-ACGXKRRESA-N PUBMED=AP_191.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300437 SCANS=14600 61.011429 5098.459961 71.428368 1391.47998 77.57299 1215.599976 79.376152 1403.0 93.070267 1979.339966 103.054626 4809.240234 105.070183 2001.73999 110.604179 1316.209961 116.033981 1434.23999 117.098572 1333.900024 119.07325 5886.22998 120.081047 86716.453125 128.07077 9313.919922 131.085785 2712.709961 132.065552 2005.939941 146.06012 13135.450195 148.112015 28815.160156 164.070587 4479.75 176.07399 15268.879883 192.101807 116903.210938 196.726807 1579.890015 281.138367 1845.23999 283.798584 1568.540039 307.129272 9210.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016300439 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300439 SCANS=14601 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300441 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300441 SCANS=14602 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300443 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tyrosine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-10(20)3-8-15(22)19-14(16(23)18-11(2)17(24)25)9-12-4-6-13(21)7-5-12/h4-7,11,14,21H,3,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/t11-,14-/m0/s1 INCHIAUX=KLEZBILKDATXCX-FZMZJTMJSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300443 SCANS=14603 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016300445 PEPMASS=353.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(16(24)25)18-15(23)12(17-14(22)9(2)20)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=PFZCVQRMERPJAL-JCOFBHIZSA-N PUBMED=AP_191.mzML:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300445 SCANS=14604 53.013088 1313.150024 55.05513 1441.459961 65.001213 1622.050049 72.081703 5993.27002 74.836838 1537.030029 88.849998 1273.540039 91.055077 3775.27002 92.553177 2249.860107 93.070671 5272.089844 96.395042 1554.800049 98.060783 3751.469971 99.137581 1410.23999 100.112717 3637.830078 103.054611 13986.290039 105.070572 2506.75 116.070953 25074.529297 119.07328 13210.349609 120.081017 136480.109375 131.085968 6343.189941 136.075684 11961.450195 144.101898 84315.296875 146.06012 21419.789062 148.112 56023.609375 148.123505 2903.050049 164.070755 10996.410156 165.055023 1823.709961 172.097427 2047.109985 182.081787 5219.890137 192.101822 196425.828125 220.096893 4146.27002 269.289215 1500.780029 328.208405 1800.060059 375.978546 1769.25 END IONS BEGIN IONS TITLE=CCMSLIB00016300447 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-threonine_L-valine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)12(18)16-11(9(5)17)13(19)15-10(7(2)3)14(20)21/h6-7,9-11,17H,1-5H3,(H,15,19)(H,16,18)(H,20,21)/b8-6+/t9-,10+,11+/m1/s1 INCHIAUX=YIPLTMXJZPURDZ-MHVQYWQGSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300447 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300447 SCANS=14605 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300449 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-proline (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-18-6-4-9(14)12-7-10(15)13-5-2-3-8(13)11(16)17/h8H,2-7H2,1H3,(H,12,14)(H,16,17)/t8-/m0/s1 INCHIAUX=HLDWOULCYDYAQP-QMMMGPOBSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300449 SCANS=14606 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300451 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=CYESDESMFKLRMN-GJZGRUSLSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300451 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300451 SCANS=14607 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300453 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=CYESDESMFKLRMN-GJZGRUSLSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300453 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300453 SCANS=14608 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016300456 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-6-4-3-5-10(15)13(20)17-11(8-18)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=UNLGTBZUWJGXCI-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300456 SCANS=14609 56.532181 1336.540039 63.72731 1167.380005 72.081543 3395.659912 76.480431 1285.410034 81.670151 1307.199951 84.081482 9614.360352 98.060997 2061.030029 116.070862 11307.009766 119.30098 1334.140015 129.102493 10778.719727 130.08667 5545.839844 141.139374 4700.560059 142.327972 1339.969971 144.081421 6224.709961 144.101959 33894.800781 147.112823 12877.839844 164.958649 1524.76001 166.496216 1878.47998 215.602264 1482.890015 295.833252 1589.77002 306.9263 1500.949951 318.147736 3677.76001 318.201721 12046.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016300458 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-valine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)16-8-5-7-10(16)13(18)15-12(9(2)3)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=GTWXISXVCIRZDQ-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300458 SCANS=14610 82.779243 1278.640015 90.977409 1717.47998 91.054733 4620.509766 112.110626 1142.420044 119.049362 5511.52002 121.065529 1922.380005 133.362152 1215.550049 135.067993 3773.98999 136.075882 15860.469727 146.061432 1632.109985 147.080795 2002.180054 151.773804 1297.0 162.054825 7459.790039 164.07193 2222.26001 164.107834 7463.180176 180.065155 2571.310059 208.096786 42517.359375 234.961411 4051.280029 281.171906 7278.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016300459 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)15-10(8(3)16)12(18)14-9(13(19)20)5-6-21-4/h8-10,16H,1,5-6H2,2-4H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=JHLZNHNOTIGBTP-UTLUCORTSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300459 SCANS=14611 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016300461 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)19-11(8-21)13(23)20-15(17)18-6-4-5-10(16)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9?,10-,11+/m0/s1 INCHIAUX=JDSFXXATVIDJIS-QXXIUIOUSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300461 SCANS=14612 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300463 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)20(15(17)18)8-5-6-10(16)13(23)19-11(9-21)14(24)25/h10-11,21H,2-9,16H2,1H3,(H3,17,18)(H,19,23)(H,24,25)/t10-,11-/m0/s1 INCHIAUX=OTZDEMNDIPWWSG-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300463 SCANS=14613 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300465 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-threonine_L-valine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-5-6-7-10(18)15-12(9(4)17)13(19)16-11(8(2)3)14(20)21/h6-9,11-12,17H,5H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,11+,12+/m1/s1 INCHIAUX=QFHDVIOKCVQVEY-IQTCASNSSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300465 SCANS=14614 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300467 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(6-11(18)19)12(20)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=IXZUCDALXUBINC-IUCAKERBSA-M PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300467 SCANS=14615 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300469 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-10(8-17)13(21)16-9(14(22)23)6-7-12(19)20/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t9-,10-/m0/s1 INCHIAUX=RLFXUMXYKOGVMA-UWVGGRQHSA-L PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300469 SCANS=14616 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300471 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16+/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QRYIVNKSSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300471 SCANS=14617 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016300473 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h3,7-8,14H,1,4-6H2,2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=HDCBALJWOPUAGD-YUMQZZPRSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300473 SCANS=14618 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300475 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=YPHJTNHEXWANIB-QXXIUIOUSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300475 SCANS=14619 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300477 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=YPHJTNHEXWANIB-QXXIUIOUSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300477 SCANS=14620 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300479 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-serine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-9(4-5-21-3)12(18)15-10(7-16)13(19)20/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=XPPAMFBBFAZUNF-ZJUUUORDSA-N PUBMED=AP_191.mzML:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300479 SCANS=14621 52.176231 1288.839966 55.055092 2650.600098 64.785088 1321.23999 72.081467 12354.990234 98.060516 8984.070312 100.112534 4583.02002 104.053268 7848.740234 107.618683 1314.22998 116.070923 36254.671875 133.032333 2723.899902 144.10199 137974.8125 150.058182 6207.100098 172.097015 6941.47998 228.303772 1446.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016300481 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(23)19-14(17(24)18-10-15(21)22)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11?,14-/m0/s1 INCHIAUX=JFMFZAXYRGUDSK-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300481 SCANS=14622 53.378429 1058.300049 53.932652 1163.119995 54.190651 1356.800049 58.944939 1087.170044 59.426418 1239.819946 60.103939 1385.609985 67.042183 1237.810059 74.035088 1255.73999 83.097893 1611.780029 84.48555 1299.569946 88.275223 1184.069946 90.563667 1282.550049 100.076271 7634.77002 101.05999 2334.610107 103.054604 1756.060059 118.086456 14569.580078 119.073189 3498.639893 120.080917 37395.808594 135.607483 1586.890015 140.123444 1439.089966 146.060013 3846.830078 148.111877 12607.580078 164.070435 3187.060059 189.998688 1527.430054 192.101868 59702.519531 308.781708 1596.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016300484 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(23)19-14(17(24)18-10-15(21)22)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11?,14-/m0/s1 INCHIAUX=JFMFZAXYRGUDSK-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300484 SCANS=14623 53.193161 1294.829956 55.22694 1181.859985 57.556171 1419.839966 64.526772 1500.400024 72.081573 9773.099609 90.051743 1431.75 91.054733 1854.699951 93.070358 3507.620117 94.956093 1418.530029 103.054604 9670.75 105.070099 2914.649902 110.004189 1456.77002 118.08622 3181.360107 119.073547 7821.120117 120.081009 116589.023438 128.130188 1602.390015 131.085556 6398.27002 146.059998 16671.140625 148.112076 38871.460938 151.355774 1660.030029 164.070663 6152.589844 192.101807 214186.609375 220.097122 8619.620117 225.440948 1722.339966 232.914352 1848.880005 245.128891 2514.77002 260.953125 1722.400024 292.470978 1584.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016300486 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(23)19-14(17(24)18-10-15(21)22)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11?,14-/m0/s1 INCHIAUX=JFMFZAXYRGUDSK-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300486 SCANS=14624 53.610661 1119.890015 55.055099 3581.199951 72.081596 6869.890137 72.730652 1238.300049 93.214043 1393.949951 98.060387 8257.700195 100.112503 5152.810059 116.070908 34237.820312 120.080971 16564.160156 135.220383 1336.359985 144.101898 109871.242188 166.08609 4979.830078 172.09697 2555.47998 185.750107 1364.459961 229.60907 1763.26001 281.059357 1473.719971 333.45813 1612.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016300488 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-10(7-17)13(21)16-9(14(22)23)4-5-12(19)20/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t8?,9-,10-/m0/s1 INCHIAUX=WARIMJJQYUFEQH-AGROOBSYSA-L PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300488 SCANS=14625 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300490 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m0/s1 INCHIAUX=PDTRCVRZWFCAPN-QMMMGPOBSA-N PUBMED=AP_191.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300490 SCANS=14626 52.140369 1275.02002 53.17107 1105.569946 56.05027 1557.920044 58.06596 2074.959961 58.995731 4095.120117 69.396767 1204.670044 71.073532 3711.25 72.045174 1893.439941 74.002602 2196.840088 74.006653 31717.849609 74.060867 1532.420044 74.267517 1392.939941 75.027039 2661.610107 76.022209 12788.44043 78.06958 1233.0 87.026756 1858.599976 92.553688 1576.400024 94.458687 1300.579956 100.076172 1781.310059 101.070953 1768.369995 102.001244 29282.240234 102.037491 10750.830078 103.045349 2690.47998 104.053436 8298.049805 114.055359 2108.149902 117.996094 4233.5 120.011848 2563.120117 121.032921 1929.640015 130.031921 1865.51001 130.065262 17546.529297 132.044907 8355.589844 146.027039 105473.226562 147.058624 19290.119141 148.042542 31173.050781 148.053497 2162.26001 157.07605 7388.600098 158.060013 23172.419922 160.133698 2400.429932 173.070816 3371.22998 174.021912 15786.860352 175.054016 6834.080078 175.086639 18030.279297 176.074081 2074.76001 176.26387 1491.819946 192.069244 5716.689941 201.065536 9236.05957 203.081894 1532.459961 217.674026 1388.25 219.079758 2922.860107 220.063721 179827.9375 247.07431 3168.330078 247.107239 3152.100098 248.058823 3318.070068 260.279388 1531.579956 275.103424 1580.619995 293.117065 1462.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300492 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m0/s1 INCHIAUX=PDTRCVRZWFCAPN-QMMMGPOBSA-N PUBMED=AP_191.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300492 SCANS=14627 55.617119 1076.26001 56.534409 1162.23999 58.99593 1535.189941 59.3969 1078.089966 59.767941 1221.73999 62.089512 1090.859985 62.87653 1102.359985 63.276951 976.679993 71.073677 1973.880005 72.081573 21023.210938 74.006638 1561.189941 76.022377 10545.339844 85.759956 1298.800049 92.545853 1614.150024 95.549652 1361.920044 102.001266 2515.030029 104.053398 2670.699951 113.042427 3764.0 118.086418 5411.390137 130.064987 8761.080078 132.044556 3603.02002 144.102097 1513.599976 148.042664 51409.589844 157.076523 3658.47998 158.060287 12495.830078 159.121658 1577.969971 160.133072 2195.52002 173.07164 2341.169922 175.0867 11771.519531 176.037506 2239.25 201.066101 7866.419922 202.089188 6554.950195 230.084595 3032.689941 247.110123 6990.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016300494 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(17(23)24)19-16(22)13(18-15(21)11(3)20)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=WBBHZPOGGYMEMG-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300494 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300494 SCANS=14628 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016300496 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300496 SCANS=14629 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300498 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300498 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300498 SCANS=14630 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300500 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_L-serine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-5-9(2)13(19)16-7-4-6-11(16)12(18)15-10(8-17)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=WJTYMVCEMOCBSA-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300500 SCANS=14631 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300502 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)22-16(12-13-7-9-14(23)10-8-13)18(25)21-11-4-3-6-15(20)19(26)27/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=SPUPLKRBQGKFEG-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300502 SCANS=14632 50.806309 1292.449951 57.049469 1321.180054 58.056541 1318.640015 60.976292 1401.109985 63.5774 1161.089966 65.038033 1453.030029 70.21714 1366.589966 72.081291 2457.939941 76.744598 1596.630005 90.331367 1575.400024 100.180183 1365.25 117.057938 1630.959961 118.065483 2364.639893 130.06517 11830.25 130.484116 1450.579956 132.080856 36216.660156 133.905518 1528.5 140.739151 1562.589966 142.064835 3064.780029 143.137589 1677.199951 144.081116 4608.129883 145.178421 1742.689941 158.083954 10963.370117 159.091705 45581.25 160.075623 3432.48999 167.060532 1977.98999 169.076004 2279.139893 170.060196 9581.820312 185.070755 56150.398438 187.12236 2261.25 202.072937 3115.159912 203.081635 15464.339844 231.112656 166054.6875 259.107544 17395.070312 341.89032 1643.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016300504 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)22-16(12-13-7-9-14(23)10-8-13)18(25)21-11-4-3-6-15(20)19(26)27/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=SPUPLKRBQGKFEG-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300504 SCANS=14633 56.17136 1428.579956 56.791229 1250.569946 72.081451 4656.120117 78.203194 1470.890015 82.81012 1549.630005 98.060539 3892.820068 100.112396 1844.380005 105.493042 1373.280029 116.071167 18372.169922 132.080887 2954.320068 144.081299 3410.889893 144.101913 55893.988281 146.059952 7395.540039 159.091873 23115.589844 172.095795 1815.969971 188.070435 25899.830078 205.096985 8594.540039 328.157532 1567.869995 372.771484 1654.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016300506 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-9(6-20)11(17)14-8(5-15)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QBKGEOZLGNVLRL-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300506 SCANS=14634 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300508 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-9(6-20)11(17)14-8(5-15)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QBKGEOZLGNVLRL-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300508 SCANS=14635 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016300509 PEPMASS=343.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-cysteine (known isomers: 9; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-4-8(2)11(15-10(16)5-6-20-3)12(17)14-9(7-21)13(18)19/h8-9,11,21H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9+,11-/m1/s1 INCHIAUX=NZKPPTVMYLMPGV-WCABBAIRSA-N PUBMED=AP_191.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300509 SCANS=14636 62.980129 1236.25 65.044518 1228.51001 79.350197 1335.890015 108.650398 1622.930054 120.969002 1505.900024 141.097946 1551.73999 143.546265 1221.939941 154.07605 1581.939941 156.876266 1792.170044 193.847473 1431.75 244.061203 54589.78125 278.091431 3177.439941 343.129395 66244.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016300511 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-histidine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H20N4O5/c1-7(2)12(20)17-10(4-9-5-15-6-16-9)13(21)18-11(8(3)19)14(22)23/h5-6,8,10-11,19H,1,4H2,2-3H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t8-,10+,11+/m1/s1 INCHIAUX=SZNGSQNGNGAHRD-MIMYLULJSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300511 SCANS=14637 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016300514 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-9(2)12(14(23)24)19-13(22)10(16)5-4-7-20(15(17)18)11(21)6-8-25-3/h9-10,12H,4-8,16H2,1-3H3,(H3,17,18)(H,19,22)(H,23,24)/t10-,12-/m0/s1 INCHIAUX=IIKUDDUACSDKPX-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300514 SCANS=14638 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300516 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=POWNVYIBJOGJPV-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300516 SCANS=14639 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300518 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(14(20)21)16-13(19)10(5-6-22-4)15-11(18)7-9(3)17/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=POWNVYIBJOGJPV-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300518 SCANS=14640 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300519 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=PQRCENBUEQHKLU-WOKDRWNGSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300519 SCANS=14641 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016300521 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300521 SCANS=14642 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300524 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300524 SCANS=14643 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300526 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300526 SCANS=14644 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300528 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-proline (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-3-9(2)7-12(18)15-10(8-17)13(19)16-6-4-5-11(16)14(20)21/h9-11,17H,3-8H2,1-2H3,(H,15,18)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=GRYKXQBXRRUHAS-ZOCYIJKUSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300528 SCANS=14645 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300530 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-WOKDRWNGSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300530 SCANS=14646 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016300532 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(19)15-9(13(20)21)6-10(18)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t7?,8-,9+,11+/m1/s1 INCHIAUX=QOUVXJOWKDOIDB-VDXOJMHISA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300532 SCANS=14647 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300534 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)13-7-10(17)14-11(8(2)15)12(18)19/h8,11,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,11+/m1/s1 INCHIAUX=JTAGSTKPTUZZIG-KCJUWKMLSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300534 SCANS=14648 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300536 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(13(20)21)6-11(19)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=VNXNPZTVGJHDGY-CDLSRNGISA-N PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300536 SCANS=14649 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300538 PEPMASS=353.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O6/c1-10(2)7-15(22)18-14(9-20)16(23)19-13(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,20-21H,7-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=PVCNTYCWKLZLHR-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300538 SCANS=14650 62.731911 1491.449951 65.622047 1427.01001 70.359741 1193.050049 70.386963 1277.849976 71.45536 1329.97998 72.081642 6983.209961 72.307228 1204.880005 84.005882 1349.280029 91.054771 13557.240234 105.635986 1511.98999 116.393967 1515.810059 118.065742 1435.849976 118.086433 1657.810059 119.04937 16620.710938 119.136383 1358.439941 121.065063 4658.910156 132.240555 1614.310059 135.067703 8925.780273 136.075699 51921.140625 147.081284 4517.859863 161.328094 1674.079956 162.054932 21863.830078 164.107101 19785.699219 172.203812 1755.579956 180.065857 2238.73999 192.101074 1868.359985 208.096725 147183.421875 236.091492 5278.22998 244.173035 4295.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016300540 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(19-15(21)11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=ILPBJUZFNDNZQK-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300540 SCANS=14651 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016300542 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-threonine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-5-6-7-10(18)15-11(8(2)3)13(19)16-12(9(4)17)14(20)21/h6-9,11-12,17H,5H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,11+,12+/m1/s1 INCHIAUX=RPXPWLFSPDBIIQ-IQTCASNSSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300542 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300542 SCANS=14652 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300544 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300544 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300544 SCANS=14653 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300546 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300546 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300546 SCANS=14654 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300548 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300548 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300548 SCANS=14655 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300550 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300550 SCANS=14656 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300552 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300552 SCANS=14657 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300554 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-9(2)13(19-12(20)4-5-24-3)14(21)18-11(15(22)23)6-10-7-16-8-17-10/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=IRWNIGBJVUUIKI-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300554 SCANS=14658 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016300556 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-9(7-20)11(17)14-8(6-15)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=XRVOBIUYOLFNJY-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300556 SCANS=14659 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300558 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-9(7-20)11(17)14-8(6-15)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=XRVOBIUYOLFNJY-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300558 SCANS=14660 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016300560 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300560 SCANS=14661 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300562 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300562 SCANS=14662 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300564 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300564 SCANS=14663 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300566 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300566 SCANS=14664 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300567 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300567 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300567 SCANS=14665 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300569 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-threonine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)7(3)4)12(18)15-10(8(5)16)13(19)20/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=UZSZFWGQUZAQQU-UTLUCORTSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300569 SCANS=14666 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016300572 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-4-7(2)10(16)12-5-9(15)13-8(6-14)11(17)18/h7-8,14H,3-6H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=CFJBKXYRSIVITP-MQWKRIRWSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300572 SCANS=14667 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016300573 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-threonine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-WEDXCCLWSA-N PUBMED=AP_191.mzML:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300573 SCANS=14668 54.042561 1178.140015 61.814491 1166.060059 70.065773 4429.459961 76.022141 1723.51001 85.544853 1486.01001 85.61132 1491.550049 85.732147 1516.910034 86.096977 4054.350098 91.804138 1222.97998 102.055496 2618.379883 102.595642 1098.089966 116.070763 18350.150391 130.086975 2725.110107 132.065933 2438.439941 140.192505 1626.829956 148.042557 9760.769531 158.117554 12386.959961 161.060181 2457.199951 235.263367 1344.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016300576 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N5O5/c1-8(2)7-11(22)19-12(9(3)21)13(23)20-15(17)18-6-4-5-10(16)14(24)25/h8-10,12,21H,4-7,16H2,1-3H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9-,10+,12+/m1/s1 INCHIAUX=ZOBFWHTVNZSWDA-SCVCMEIPSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300576 SCANS=14669 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300577 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-cysteine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O5S/c1-5(2)9(15)13-8(6(3)14)10(16)12-7(4-19)11(17)18/h6-8,14,19H,1,4H2,2-3H3,(H,12,16)(H,13,15)(H,17,18)/t6-,7+,8+/m1/s1 INCHIAUX=WNQAMLWGUCEGPS-CSMHCCOUSA-N PUBMED=AP_191.mzML:scan:753 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300577 SCANS=14670 57.32666 1189.689941 59.651169 1219.780029 60.0452 1483.949951 69.070541 4350.560059 70.065826 2958.600098 73.158241 1328.76001 74.02433 3111.830078 78.822868 1124.0 86.096939 8235.139648 96.06356 1240.579956 98.096802 1647.72998 102.055359 14652.799805 102.942383 1282.459961 112.075897 1371.5 116.07132 2524.709961 130.086502 11915.110352 132.065765 2603.139893 142.086426 28990.859375 158.117554 73263.671875 161.060074 3355.080078 199.053802 4940.310059 204.416168 2236.820068 227.048447 1540.119995 273.089996 1697.869995 273.144653 1630.75 END IONS BEGIN IONS TITLE=CCMSLIB00016300580 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300580 SCANS=14671 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300582 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300582 SCANS=14672 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300584 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300584 SCANS=14673 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300586 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=DGMDSOCJUXXXDX-IYZHVSIOSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300586 SCANS=14674 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016300588 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-serine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=KISDJTHYZGZXMG-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300588 SCANS=14675 56.17136 1428.579956 56.791229 1250.569946 72.081451 4656.120117 78.203194 1470.890015 82.81012 1549.630005 98.060539 3892.820068 100.112396 1844.380005 105.493042 1373.280029 116.071167 18372.169922 132.080887 2954.320068 144.081299 3410.889893 144.101913 55893.988281 146.059952 7395.540039 159.091873 23115.589844 172.095795 1815.969971 188.070435 25899.830078 205.096985 8594.540039 328.157532 1567.869995 372.771484 1654.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016300590 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_191.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300590 SCANS=14676 60.060032 1390.050049 70.06591 58495.460938 70.447067 1206.5 86.060623 2650.73999 90.055702 3108.179932 96.04467 2741.459961 98.096992 10551.139648 101.274551 1287.48999 104.794701 1214.75 113.071274 47735.789062 114.055344 33445.699219 115.086746 2065.22998 121.798523 1119.560059 139.050095 9629.269531 141.065918 7451.77002 141.101791 2860.409912 142.086304 165157.921875 159.076157 1988.01001 185.092041 10719.410156 187.108215 6388.47998 190.090378 2110.290039 213.087006 3952.209961 224.927078 1637.26001 231.097427 14636.69043 248.144333 1473.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016300592 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-11(5-10-6-16-8-17-10)14(22)19-12(7-20)15(23)24/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=OVRYKOWGXUFAQY-WEBCLNCGSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300592 SCANS=14677 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016300594 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300594 SCANS=14678 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300596 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300596 SCANS=14679 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300598 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300598 SCANS=14680 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300600 PEPMASS=343.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-cysteine (known isomers: 9; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-9(14-11(16)4-5-20-3)12(17)15-10(7-21)13(18)19/h8-10,21H,4-7H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=TYSPTEMMMPEZDE-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300600 SCANS=14681 62.980129 1236.25 65.044518 1228.51001 79.350197 1335.890015 108.650398 1622.930054 120.969002 1505.900024 141.097946 1551.73999 143.546265 1221.939941 154.07605 1581.939941 156.876266 1792.170044 193.847473 1431.75 244.061203 54589.78125 278.091431 3177.439941 343.129395 66244.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016300602 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)41-36(4)39(44)42-37(40(45)46)34-35(2)3/h35-37H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=NSBDDNYAKOVOGR-BCRBLDSWSA-N PUBMED=AP_191.mzML:scan:3734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300602 SCANS=14682 51.720459 1420.560059 55.055069 3156.48999 57.803841 1701.430054 58.052078 1639.060059 58.78043 1753.849976 69.070549 2287.73999 72.045227 20044.619141 95.086311 4405.810059 97.102013 2503.040039 109.101547 3234.939941 114.091812 3755.949951 128.107132 4345.25 142.123383 3329.02002 170.153336 2251.370117 243.993332 2056.050049 308.294647 117285.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016300604 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-8(2)12(19-11(22)7-9(3)21)13(23)20-15(17)18-6-4-5-10(16)14(24)25/h8-10,12,21H,4-7,16H2,1-3H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9?,10-,12-/m0/s1 INCHIAUX=ARNXVBGXUQKSPY-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300604 SCANS=14683 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300606 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_191.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300606 SCANS=14684 61.011429 5098.459961 71.428368 1391.47998 77.57299 1215.599976 79.376152 1403.0 93.070267 1979.339966 103.054626 4809.240234 105.070183 2001.73999 110.604179 1316.209961 116.033981 1434.23999 117.098572 1333.900024 119.07325 5886.22998 120.081047 86716.453125 128.07077 9313.919922 131.085785 2712.709961 132.065552 2005.939941 146.06012 13135.450195 148.112015 28815.160156 164.070587 4479.75 176.07399 15268.879883 192.101807 116903.210938 196.726807 1579.890015 281.138367 1845.23999 283.798584 1568.540039 307.129272 9210.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016300608 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-10(8-17)13(21)16-9(14(22)23)6-7-12(19)20/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t9-,10+/m0/s1 INCHIAUX=RLFXUMXYKOGVMA-VHSXEESVSA-L PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300608 SCANS=14685 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300610 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N5O5/c1-8(2)7-11(22)20-12(9(3)21)13(23)19-10(14(24)25)5-4-6-18-15(16)17/h8-10,12,21H,4-7H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)/t9-,10+,12+/m1/s1 INCHIAUX=VQRGBHCZADFJFU-SCVCMEIPSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300610 SCANS=14686 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300612 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)15-5-3-4-10(15)12(18)14-9(7-16)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FGILRVCDJBOHSA-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300612 SCANS=14687 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016300614 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(19)16-9-13(18)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=BXKNAXPTGOHKJJ-LBPRGKRZSA-N PUBMED=AP_191.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300614 SCANS=14688 54.892681 1120.0 58.31226 1118.27002 78.627937 1325.819946 80.600517 1217.290039 84.044693 1705.390015 84.081421 23786.140625 84.39566 1368.189941 87.044403 1924.630005 98.059868 1801.390015 100.07608 3450.530029 110.060333 3148.310059 112.112221 3520.379883 115.054428 1862.540039 118.0653 5111.799805 127.086746 7961.390137 127.926537 1375.140015 128.07074 32141.140625 130.065231 18891.169922 132.080902 13933.820312 142.065048 2615.51001 144.080933 7662.450195 146.06015 36703.339844 153.065918 4562.149902 156.101913 81344.726562 159.091675 70715.351562 160.075439 1761.920044 161.059631 4026.199951 168.08107 2842.77002 169.077011 1903.599976 170.05986 9244.05957 186.091309 5128.140137 187.086517 3196.889893 188.070557 73501.921875 195.090469 3520.790039 196.075592 1620.099976 199.107346 4582.240234 205.097 15217.870117 213.102371 4450.859863 227.118027 4705.660156 245.128754 38839.0 END IONS BEGIN IONS TITLE=CCMSLIB00016300616 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-serine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-9(4-5-21-3)12(18)15-10(7-16)13(19)20/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=XPPAMFBBFAZUNF-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300616 SCANS=14689 52.176231 1288.839966 55.055092 2650.600098 64.785088 1321.23999 72.081467 12354.990234 98.060516 8984.070312 100.112534 4583.02002 104.053268 7848.740234 107.618683 1314.22998 116.070923 36254.671875 133.032333 2723.899902 144.10199 137974.8125 150.058182 6207.100098 172.097015 6941.47998 228.303772 1446.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016300618 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300618 SCANS=14690 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300620 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300620 SCANS=14691 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300621 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300621 SCANS=14692 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300623 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-6(2)10(14-9(16)4-7(3)15)11(17)13-8(5-20)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=PYAJMFMNIHZIHE-CFGJQEBVSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300623 SCANS=14693 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300625 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-6(2)10(14-9(16)4-7(3)15)11(17)13-8(5-20)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=PYAJMFMNIHZIHE-CFGJQEBVSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300625 SCANS=14694 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016300627 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(19)8-14(20)17-11(2)15(21)18-13(16(22)23)9-12-6-4-3-5-7-12/h3-7,10-11,13,19H,8-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t10?,11-,13-/m0/s1 INCHIAUX=TYYAVNOWXVLXKI-KUNJKIHDSA-N PUBMED=AP_191.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300627 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300627 SCANS=14695 54.347931 1057.72998 55.628971 1134.589966 64.112038 1174.540039 66.690536 1261.099976 66.90966 1271.650024 82.82592 1575.420044 84.332512 1668.699951 86.060593 2575.879883 87.044731 1728.530029 92.552948 1811.810059 101.780327 1398.48999 103.054626 2956.709961 104.071068 9755.299805 114.197151 1661.410034 119.072731 3161.030029 120.081047 40309.410156 146.059952 5981.709961 148.112061 13093.009766 164.071533 1991.829956 192.101822 66783.382812 224.977539 1460.079956 231.948166 1602.040039 235.740402 1594.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300629 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)12-7(2)10(16)13-8(6-14)11(17)18/h4-5,7-8,14H,3,6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/b5-4+/t7-,8-/m0/s1 INCHIAUX=KOVIRWWJNLMERV-VEVSIANRSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300629 SCANS=14696 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300631 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)16-10(7-17)13(21)15-9(14(22)23)5-6-11(18)19/h8-10,17H,3-7H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t8?,9-,10-/m0/s1 INCHIAUX=PBRFYVTXZHOGIR-AGROOBSYSA-L PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300631 SCANS=14697 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300633 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(12(19)20)6-11(18)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t8-,9-/m0/s1 INCHIAUX=PANQYRWHFICSEQ-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300633 SCANS=14698 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300635 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300635 SCANS=14699 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300637 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300637 SCANS=14700 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300639 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300639 SCANS=14701 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300641 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300641 SCANS=14702 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300643 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300643 SCANS=14703 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300645 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300645 SCANS=14704 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300650 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=IZITZBFXGZREOG-AAMHRNTLSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300650 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300650 SCANS=14705 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016300652 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)19-14(17(24)18-10-16(22)23)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AOHCJOYVANEIJK-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300652 SCANS=14706 53.378429 1058.300049 53.932652 1163.119995 54.190651 1356.800049 58.944939 1087.170044 59.426418 1239.819946 60.103939 1385.609985 67.042183 1237.810059 74.035088 1255.73999 83.097893 1611.780029 84.48555 1299.569946 88.275223 1184.069946 90.563667 1282.550049 100.076271 7634.77002 101.05999 2334.610107 103.054604 1756.060059 118.086456 14569.580078 119.073189 3498.639893 120.080917 37395.808594 135.607483 1586.890015 140.123444 1439.089966 146.060013 3846.830078 148.111877 12607.580078 164.070435 3187.060059 189.998688 1527.430054 192.101868 59702.519531 308.781708 1596.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016300654 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)19-14(17(24)18-10-16(22)23)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AOHCJOYVANEIJK-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300654 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300654 SCANS=14707 53.193161 1294.829956 55.22694 1181.859985 57.556171 1419.839966 64.526772 1500.400024 72.081573 9773.099609 90.051743 1431.75 91.054733 1854.699951 93.070358 3507.620117 94.956093 1418.530029 103.054604 9670.75 105.070099 2914.649902 110.004189 1456.77002 118.08622 3181.360107 119.073547 7821.120117 120.081009 116589.023438 128.130188 1602.390015 131.085556 6398.27002 146.059998 16671.140625 148.112076 38871.460938 151.355774 1660.030029 164.070663 6152.589844 192.101807 214186.609375 220.097122 8619.620117 225.440948 1722.339966 232.914352 1848.880005 245.128891 2514.77002 260.953125 1722.400024 292.470978 1584.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016300656 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)19-14(17(24)18-10-16(22)23)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AOHCJOYVANEIJK-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300656 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300656 SCANS=14708 53.610661 1119.890015 55.055099 3581.199951 72.081596 6869.890137 72.730652 1238.300049 93.214043 1393.949951 98.060387 8257.700195 100.112503 5152.810059 116.070908 34237.820312 120.080971 16564.160156 135.220383 1336.359985 144.101898 109871.242188 166.08609 4979.830078 172.09697 2555.47998 185.750107 1364.459961 229.60907 1763.26001 281.059357 1473.719971 333.45813 1612.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016300658 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)12-7-10(15)13-8(11(16)17)4-6-19-2/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=RPVNRUZPRAJKOL-QMMMGPOBSA-N PUBMED=AP_191.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300658 SCANS=14709 52.140369 1275.02002 53.17107 1105.569946 56.05027 1557.920044 58.06596 2074.959961 58.995731 4095.120117 69.396767 1204.670044 71.073532 3711.25 72.045174 1893.439941 74.002602 2196.840088 74.006653 31717.849609 74.060867 1532.420044 74.267517 1392.939941 75.027039 2661.610107 76.022209 12788.44043 78.06958 1233.0 87.026756 1858.599976 92.553688 1576.400024 94.458687 1300.579956 100.076172 1781.310059 101.070953 1768.369995 102.001244 29282.240234 102.037491 10750.830078 103.045349 2690.47998 104.053436 8298.049805 114.055359 2108.149902 117.996094 4233.5 120.011848 2563.120117 121.032921 1929.640015 130.031921 1865.51001 130.065262 17546.529297 132.044907 8355.589844 146.027039 105473.226562 147.058624 19290.119141 148.042542 31173.050781 148.053497 2162.26001 157.07605 7388.600098 158.060013 23172.419922 160.133698 2400.429932 173.070816 3371.22998 174.021912 15786.860352 175.054016 6834.080078 175.086639 18030.279297 176.074081 2074.76001 176.26387 1491.819946 192.069244 5716.689941 201.065536 9236.05957 203.081894 1532.459961 217.674026 1388.25 219.079758 2922.860107 220.063721 179827.9375 247.07431 3168.330078 247.107239 3152.100098 248.058823 3318.070068 260.279388 1531.579956 275.103424 1580.619995 293.117065 1462.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300660 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)12-7-10(15)13-8(11(16)17)4-6-19-2/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=RPVNRUZPRAJKOL-QMMMGPOBSA-N PUBMED=AP_191.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300660 SCANS=14710 55.617119 1076.26001 56.534409 1162.23999 58.99593 1535.189941 59.3969 1078.089966 59.767941 1221.73999 62.089512 1090.859985 62.87653 1102.359985 63.276951 976.679993 71.073677 1973.880005 72.081573 21023.210938 74.006638 1561.189941 76.022377 10545.339844 85.759956 1298.800049 92.545853 1614.150024 95.549652 1361.920044 102.001266 2515.030029 104.053398 2670.699951 113.042427 3764.0 118.086418 5411.390137 130.064987 8761.080078 132.044556 3603.02002 144.102097 1513.599976 148.042664 51409.589844 157.076523 3658.47998 158.060287 12495.830078 159.121658 1577.969971 160.133072 2195.52002 173.07164 2341.169922 175.0867 11771.519531 176.037506 2239.25 201.066101 7866.419922 202.089188 6554.950195 230.084595 3032.689941 247.110123 6990.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016300662 PEPMASS=364.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-glutamine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H21N3O6/c1-10(21)15(23)20-13(9-11-5-3-2-4-6-11)16(24)19-12(17(25)26)7-8-14(18)22/h2-6,12-13H,7-9H2,1H3,(H2,18,22)(H,19,24)(H,20,23)(H,25,26)/t12-,13-/m0/s1 INCHIAUX=YYBFVFWYHQAJPR-STQMWFEESA-N PUBMED=AP_191.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300662 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300662 SCANS=14711 51.78215 1072.819946 52.913231 1150.390015 53.878651 1179.26001 55.830669 1338.930054 57.49987 1189.319946 61.011391 2445.429932 89.060402 2033.959961 114.837387 1586.439941 116.070824 6521.290039 128.070663 2708.51001 130.065216 25757.339844 132.080856 27957.640625 142.064774 2501.379883 144.080612 2566.419922 158.084229 7200.470215 159.09166 34943.179688 159.651627 1792.319946 160.075211 2217.449951 170.060196 4465.640137 176.073868 5875.109863 185.07103 39061.210938 188.070511 2095.290039 203.081879 10024.389648 203.097763 1752.869995 217.081451 4345.680176 229.08197 6763.220215 231.11264 99016.617188 244.087769 1490.290039 259.107544 4957.319824 328.458191 1601.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016300664 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300664 SCANS=14712 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300666 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300666 SCANS=14713 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300668 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300668 SCANS=14714 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300670 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300670 SCANS=14715 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300672 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300672 SCANS=14716 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300674 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-12(19)15-9(13(20)21)4-5-11(18)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=FRPAWEDFDGTLLH-AGROOBSYSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300674 SCANS=14717 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300676 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)20-11(8-21)13(23)19-10(14(24)25)6-4-7-18-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)/t9?,10-,11+/m0/s1 INCHIAUX=XYLHLUFPZJSKGL-QXXIUIOUSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300676 SCANS=14718 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300678 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=LNGYVOHLILPFCO-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300678 SCANS=14719 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300680 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=LNGYVOHLILPFCO-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300680 SCANS=14720 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300682 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-N PUBMED=AP_191.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300682 SCANS=14721 54.726009 1253.390015 56.050381 10992.549805 76.022171 5688.600098 82.029266 4538.450195 83.902786 1320.089966 84.045029 123562.429688 84.08165 3549.929932 85.028976 4223.75 90.055473 1570.339966 90.203217 1637.300049 100.03949 5465.950195 102.055321 4590.399902 105.000893 3746.330078 112.076073 9116.080078 114.03756 4087.780029 122.027267 28046.349609 122.587967 1689.900024 123.056053 1539.439941 128.034271 6749.089844 128.070724 171808.203125 130.050034 40622.820312 132.011536 3735.02002 133.031281 2312.52002 142.032211 39497.789062 148.042648 11670.030273 148.060699 3367.5 156.06546 68592.59375 170.027191 4213.120117 174.07608 126861.460938 184.060455 2971.52002 187.053436 5361.930176 188.037552 41337.71875 195.021774 2046.48999 202.071167 27283.689453 213.033066 29123.730469 215.048416 6929.370117 231.043274 1886.969971 233.058731 8928.469727 241.02742 8314.849609 241.063644 9683.80957 248.422714 1563.369995 259.038513 6071.450195 259.0737 9035.55957 277.084717 2734.590088 282.121307 10557.209961 287.069 5546.819824 305.080505 11366.69043 343.303894 1723.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016300684 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-N PUBMED=AP_191.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300684 SCANS=14722 54.726009 1253.390015 56.050381 10992.549805 76.022171 5688.600098 82.029266 4538.450195 83.902786 1320.089966 84.045029 123562.429688 84.08165 3549.929932 85.028976 4223.75 90.055473 1570.339966 90.203217 1637.300049 100.03949 5465.950195 102.055321 4590.399902 105.000893 3746.330078 112.076073 9116.080078 114.03756 4087.780029 122.027267 28046.349609 122.587967 1689.900024 123.056053 1539.439941 128.034271 6749.089844 128.070724 171808.203125 130.050034 40622.820312 132.011536 3735.02002 133.031281 2312.52002 142.032211 39497.789062 148.042648 11670.030273 148.060699 3367.5 156.06546 68592.59375 170.027191 4213.120117 174.07608 126861.460938 184.060455 2971.52002 187.053436 5361.930176 188.037552 41337.71875 195.021774 2046.48999 202.071167 27283.689453 213.033066 29123.730469 215.048416 6929.370117 231.043274 1886.969971 233.058731 8928.469727 241.02742 8314.849609 241.063644 9683.80957 248.422714 1563.369995 259.038513 6071.450195 259.0737 9035.55957 277.084717 2734.590088 282.121307 10557.209961 287.069 5546.819824 305.080505 11366.69043 343.303894 1723.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016300686 PEPMASS=321.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-methionine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-11(17)14-10(7-16)12(18)15-9(13(19)20)4-5-21-3/h8-10,16H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=BKRNWJOVKOCLFV-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300686 SCANS=14723 52.176231 1288.839966 55.055092 2650.600098 64.785088 1321.23999 72.081467 12354.990234 98.060516 8984.070312 100.112534 4583.02002 104.053268 7848.740234 107.618683 1314.22998 116.070923 36254.671875 133.032333 2723.899902 144.10199 137974.8125 150.058182 6207.100098 172.097015 6941.47998 228.303772 1446.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016300688 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-10(2)14(19)17-11(3)15(20)18-13(16(21)22)9-12-7-5-4-6-8-12/h4-8,11,13H,1,9H2,2-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LHZYCYZRXVWDTG-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300688 SCANS=14724 56.41428 1340.560059 60.595871 1461.859985 78.977142 1323.98999 87.174408 1340.079956 90.977249 3873.669922 130.056793 1340.420044 130.065414 6172.870117 132.080887 23394.480469 143.072845 2636.689941 144.080704 3273.409912 155.038956 1282.97998 157.076035 2720.280029 158.083771 6091.160156 159.091705 27224.730469 160.075577 2039.819946 170.060013 4554.779785 174.091431 5813.299805 185.070969 43456.640625 202.073486 2191.669922 203.081223 11974.580078 216.101379 10735.139648 231.112656 85262.710938 259.108093 10210.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016300690 PEPMASS=343.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-cysteine (known isomers: 9; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-7(2)4-9(14-11(17)5-8(3)16)12(18)15-10(6-21)13(19)20/h7-10,16,21H,4-6H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=PMQRTWGNUXPETB-AGROOBSYSA-N PUBMED=AP_191.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300690 SCANS=14725 62.980129 1236.25 65.044518 1228.51001 79.350197 1335.890015 108.650398 1622.930054 120.969002 1505.900024 141.097946 1551.73999 143.546265 1221.939941 154.07605 1581.939941 156.876266 1792.170044 193.847473 1431.75 244.061203 54589.78125 278.091431 3177.439941 343.129395 66244.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016300692 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300692 SCANS=14726 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300694 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300694 SCANS=14727 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300696 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-10(7-17)13(21)16-9(14(22)23)4-5-12(19)20/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t8?,9-,10+/m0/s1 INCHIAUX=WARIMJJQYUFEQH-CBMCFHRWSA-L PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300696 SCANS=14728 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300698 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_glycine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(2)7-14(20)18-13(16(23)17-9-15(21)22)8-11-3-5-12(19)6-4-11/h3-6,10,13,19H,7-9H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=ZBSNLCVRCKXFLE-ZDUSSCGKSA-N PUBMED=AP_191.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300698 SCANS=14729 54.347931 1057.72998 55.628971 1134.589966 64.112038 1174.540039 66.690536 1261.099976 66.90966 1271.650024 82.82592 1575.420044 84.332512 1668.699951 86.060593 2575.879883 87.044731 1728.530029 92.552948 1811.810059 101.780327 1398.48999 103.054626 2956.709961 104.071068 9755.299805 114.197151 1661.410034 119.072731 3161.030029 120.081047 40309.410156 146.059952 5981.709961 148.112061 13093.009766 164.071533 1991.829956 192.101822 66783.382812 224.977539 1460.079956 231.948166 1602.040039 235.740402 1594.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300700 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300700 SCANS=14730 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300702 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300702 SCANS=14731 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300704 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300704 SCANS=14732 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300706 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300706 SCANS=14733 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300708 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300708 SCANS=14734 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300710 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300710 SCANS=14735 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300712 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-9(4-5-12(19)20)13(21)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=CQTUTKBIIZTCGG-AGROOBSYSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300712 SCANS=14736 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300714 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300714 SCANS=14737 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300716 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300716 SCANS=14738 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300718 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300718 SCANS=14739 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300720 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300720 SCANS=14740 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300722 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300722 SCANS=14741 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300724 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300724 SCANS=14742 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300725 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-7(4-21)10(18)13-6(11(19)20)3-9(16)17/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=VNUASZHJXYIINN-BYRXKDITSA-N PUBMED=AP_191.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300725 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300725 SCANS=14743 54.726009 1253.390015 56.050381 10992.549805 76.022171 5688.600098 82.029266 4538.450195 83.902786 1320.089966 84.045029 123562.429688 84.08165 3549.929932 85.028976 4223.75 90.055473 1570.339966 90.203217 1637.300049 100.03949 5465.950195 102.055321 4590.399902 105.000893 3746.330078 112.076073 9116.080078 114.03756 4087.780029 122.027267 28046.349609 122.587967 1689.900024 123.056053 1539.439941 128.034271 6749.089844 128.070724 171808.203125 130.050034 40622.820312 132.011536 3735.02002 133.031281 2312.52002 142.032211 39497.789062 148.042648 11670.030273 148.060699 3367.5 156.06546 68592.59375 170.027191 4213.120117 174.07608 126861.460938 184.060455 2971.52002 187.053436 5361.930176 188.037552 41337.71875 195.021774 2046.48999 202.071167 27283.689453 213.033066 29123.730469 215.048416 6929.370117 231.043274 1886.969971 233.058731 8928.469727 241.02742 8314.849609 241.063644 9683.80957 248.422714 1563.369995 259.038513 6071.450195 259.0737 9035.55957 277.084717 2734.590088 282.121307 10557.209961 287.069 5546.819824 305.080505 11366.69043 343.303894 1723.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016300727 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-threonine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-MRTMQBJTSA-N PUBMED=AP_191.mzML:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300727 SCANS=14744 54.042561 1178.140015 61.814491 1166.060059 70.065773 4429.459961 76.022141 1723.51001 85.544853 1486.01001 85.61132 1491.550049 85.732147 1516.910034 86.096977 4054.350098 91.804138 1222.97998 102.055496 2618.379883 102.595642 1098.089966 116.070763 18350.150391 130.086975 2725.110107 132.065933 2438.439941 140.192505 1626.829956 148.042557 9760.769531 158.117554 12386.959961 161.060181 2457.199951 235.263367 1344.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016300730 PEPMASS=347.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-histidine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C17H22N4O4/c1-2-3-4-7-15(22)21-8-5-6-14(21)16(23)20-13(17(24)25)9-12-10-18-11-19-12/h1,10-11,13-14H,3-9H2,(H,18,19)(H,20,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=RPPGPTGBSSUGQJ-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300730 SCANS=14745 58.066002 1749.800049 72.081459 2747.939941 76.188797 1347.959961 83.061043 6161.819824 84.081573 12372.589844 91.054802 23660.849609 95.060944 112020.523438 102.055267 7704.720215 107.049957 2344.22998 112.087334 252331.96875 112.112488 27628.439453 113.071198 4096.970215 116.071053 4605.149902 117.074059 2225.969971 118.065208 2439.899902 119.049454 27865.910156 119.08596 1965.670044 121.06517 8131.25 122.071579 40092.871094 123.091858 2052.889893 128.975891 1458.839966 129.138672 9740.900391 130.08609 8070.859863 135.067871 14401.910156 136.075775 77571.023438 138.066391 6875.490234 144.080795 21694.320312 144.101837 6036.060059 145.105789 3975.629883 147.080795 4963.259766 151.754578 1643.5 155.117966 6464.77002 162.054886 30051.960938 164.10704 26368.189453 164.119232 2593.070068 175.118729 2369.649902 175.388428 1540.569946 180.065857 4240.120117 184.107697 2459.699951 194.079773 9687.820312 199.107437 3310.52002 200.585907 1543.579956 201.160355 1852.839966 208.096786 76407.320312 215.132706 1823.660034 221.535583 1717.02002 222.111557 2556.620117 230.128464 2403.090088 230.203812 1708.51001 255.05658 1938.800049 273.182648 3144.48999 284.197296 5463.089844 291.312042 1671.560059 292.658997 1907.469971 301.129883 39773.441406 329.160828 7718.259766 330.239838 7981.359863 347.171448 149747.84375 347.210815 8860.629883 347.264099 66017.453125 363.921722 1626.579956 364.25943 1843.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016300731 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-11(18)14-8(12(19)20)3-4-10(17)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=NDRQTSRZDZOJAC-IUCAKERBSA-M PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300731 SCANS=14746 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300733 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(22-17(24)11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WSSFRLVRUGXEBM-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300733 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300733 SCANS=14747 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016300735 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)20(15(17)18)6-4-5-10(16)13(23)19-11(8-21)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H3,17,18)(H,19,23)(H,24,25)/t9?,10-,11-/m0/s1 INCHIAUX=ZJEOHEUEWFWXPD-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300735 SCANS=14748 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300737 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=QZDHBVPWASQSQV-AWEZNQCLSA-N PUBMED=AP_191.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300737 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300737 SCANS=14749 53.378429 1058.300049 53.932652 1163.119995 54.190651 1356.800049 58.944939 1087.170044 59.426418 1239.819946 60.103939 1385.609985 67.042183 1237.810059 74.035088 1255.73999 83.097893 1611.780029 84.48555 1299.569946 88.275223 1184.069946 90.563667 1282.550049 100.076271 7634.77002 101.05999 2334.610107 103.054604 1756.060059 118.086456 14569.580078 119.073189 3498.639893 120.080917 37395.808594 135.607483 1586.890015 140.123444 1439.089966 146.060013 3846.830078 148.111877 12607.580078 164.070435 3187.060059 189.998688 1527.430054 192.101868 59702.519531 308.781708 1596.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016300739 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=QZDHBVPWASQSQV-AWEZNQCLSA-N PUBMED=AP_191.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300739 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300739 SCANS=14750 53.193161 1294.829956 55.22694 1181.859985 57.556171 1419.839966 64.526772 1500.400024 72.081573 9773.099609 90.051743 1431.75 91.054733 1854.699951 93.070358 3507.620117 94.956093 1418.530029 103.054604 9670.75 105.070099 2914.649902 110.004189 1456.77002 118.08622 3181.360107 119.073547 7821.120117 120.081009 116589.023438 128.130188 1602.390015 131.085556 6398.27002 146.059998 16671.140625 148.112076 38871.460938 151.355774 1660.030029 164.070663 6152.589844 192.101807 214186.609375 220.097122 8619.620117 225.440948 1722.339966 232.914352 1848.880005 245.128891 2514.77002 260.953125 1722.400024 292.470978 1584.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016300741 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_glycine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=QZDHBVPWASQSQV-AWEZNQCLSA-N PUBMED=AP_191.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300741 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300741 SCANS=14751 53.610661 1119.890015 55.055099 3581.199951 72.081596 6869.890137 72.730652 1238.300049 93.214043 1393.949951 98.060387 8257.700195 100.112503 5152.810059 116.070908 34237.820312 120.080971 16564.160156 135.220383 1336.359985 144.101898 109871.242188 166.08609 4979.830078 172.09697 2555.47998 185.750107 1364.459961 229.60907 1763.26001 281.059357 1473.719971 333.45813 1612.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016300743 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)13-7(3)11(17)14-10(8(4)15)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=MINLALDNFOWYLL-XKSSXDPKSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300743 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300743 SCANS=14752 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300745 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-QXXIUIOUSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300745 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300745 SCANS=14753 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300747 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-5-9(2)12(18)16-11(8-17)13(19)15-10(14(20)21)6-7-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11+/m0/s1 INCHIAUX=IJVGMUOMWMLGOP-QXXIUIOUSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300747 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300747 SCANS=14754 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300749 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-histidine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-10(4-9-5-15-7-16-9)13(21)18-11(6-19)14(22)23/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=JLKGQXBFVWZXEP-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300749 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300749 SCANS=14755 57.170589 1218.900024 61.91317 1327.920044 72.081444 6615.060059 78.538368 1388.560059 82.074471 1463.109985 83.061043 2576.709961 92.547523 3075.709961 93.045067 2124.929932 95.060722 4094.889893 96.907562 1390.25 98.060432 6034.459961 100.11261 2547.409912 110.071671 127257.882812 116.071022 24486.839844 130.94632 1380.800049 131.014236 1486.5 144.101913 45293.328125 151.398422 1430.540039 156.076828 140281.453125 158.474838 1445.310059 166.061005 2501.149902 226.217651 8553.839844 235.119476 2396.590088 281.125916 3155.090088 281.160461 4998.799805 309.155701 2911.280029 323.208191 1422.140015 327.130035 2595.340088 327.166168 33879.441406 327.205322 1843.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300751 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-histidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-11(6-19)13(21)18-10(14(22)23)4-9-5-15-7-16-9/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=JQIRONMZWJUKER-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300751 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300751 SCANS=14756 57.170589 1218.900024 61.91317 1327.920044 72.081444 6615.060059 78.538368 1388.560059 82.074471 1463.109985 83.061043 2576.709961 92.547523 3075.709961 93.045067 2124.929932 95.060722 4094.889893 96.907562 1390.25 98.060432 6034.459961 100.11261 2547.409912 110.071671 127257.882812 116.071022 24486.839844 130.94632 1380.800049 131.014236 1486.5 144.101913 45293.328125 151.398422 1430.540039 156.076828 140281.453125 158.474838 1445.310059 166.061005 2501.149902 226.217651 8553.839844 235.119476 2396.590088 281.125916 3155.090088 281.160461 4998.799805 309.155701 2911.280029 323.208191 1422.140015 327.130035 2595.340088 327.166168 33879.441406 327.205322 1843.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300753 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)20-16(12(3)21)17(23)19-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=RDTVPPGCGHEVAV-INWMFGNUSA-N PUBMED=AP_191.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300753 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300753 SCANS=14757 52.11998 1169.089966 53.185001 1334.650024 54.088089 1185.47998 60.841579 1669.98999 67.836884 1335.670044 79.537529 1593.969971 86.097061 23174.300781 86.347038 1497.040039 89.659401 1522.369995 91.054764 3399.139893 93.070282 2954.439941 102.055344 3273.139893 103.054733 8154.339844 105.07019 3609.830078 118.064499 1537.97998 119.07325 9946.959961 120.081047 156947.328125 131.085419 6092.470215 132.101807 5816.22998 143.87146 1548.380005 145.462479 1431.98999 146.060135 22134.050781 148.11203 57917.101562 157.282272 1518.290039 158.117737 8519.490234 164.070221 7031.379883 170.212357 1605.449951 192.101883 292980.0 220.096954 9748.75 259.144836 2713.820068 286.672821 1751.209961 322.62027 1647.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300755 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-11(16(21)22)17-15(20)13(18-14(19)8-9-23-2)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=GDASHKGMQMJIAQ-AAEUAGOBSA-N PUBMED=AP_191.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300755 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300755 SCANS=14758 54.347931 1057.72998 55.628971 1134.589966 64.112038 1174.540039 66.690536 1261.099976 66.90966 1271.650024 82.82592 1575.420044 84.332512 1668.699951 86.060593 2575.879883 87.044731 1728.530029 92.552948 1811.810059 101.780327 1398.48999 103.054626 2956.709961 104.071068 9755.299805 114.197151 1661.410034 119.072731 3161.030029 120.081047 40309.410156 146.059952 5981.709961 148.112061 13093.009766 164.071533 1991.829956 192.101822 66783.382812 224.977539 1460.079956 231.948166 1602.040039 235.740402 1594.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300757 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)20-15(17)18-6-4-5-10(16)13(23)19-11(8-21)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,23)(H,24,25)(H3,17,18,20,22)/t9?,10-,11-/m0/s1 INCHIAUX=BSHWWGXJMRACIL-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300757 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300757 SCANS=14759 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300759 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C11H20N2O5/c1-6(2)10(11(18)12-5-9(16)17)13-8(15)4-7(3)14/h6-7,10,14H,4-5H2,1-3H3,(H,12,18)(H,13,15)(H,16,17)/t7?,10-/m0/s1 INCHIAUX=GNRODTUXQXNGAP-MHPPCMCBSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300759 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300759 SCANS=14760 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016300761 PEPMASS=343.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-cysteine (known isomers: 9; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-4-7(2)11(15-10(17)5-8(3)16)12(18)14-9(6-21)13(19)20/h7-9,11,16,21H,4-6H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9+,11-/m1/s1 INCHIAUX=WHZCHQDSFYZZJX-IPILIZDMSA-N PUBMED=AP_191.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300761 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300761 SCANS=14761 62.980129 1236.25 65.044518 1228.51001 79.350197 1335.890015 108.650398 1622.930054 120.969002 1505.900024 141.097946 1551.73999 143.546265 1221.939941 154.07605 1581.939941 156.876266 1792.170044 193.847473 1431.75 244.061203 54589.78125 278.091431 3177.439941 343.129395 66244.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016300763 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-VHSXEESVSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300763 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300763 SCANS=14762 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016300765 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-M PUBMED=AP_191.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300765 SCANS=14763 54.726009 1253.390015 56.050381 10992.549805 76.022171 5688.600098 82.029266 4538.450195 83.902786 1320.089966 84.045029 123562.429688 84.08165 3549.929932 85.028976 4223.75 90.055473 1570.339966 90.203217 1637.300049 100.03949 5465.950195 102.055321 4590.399902 105.000893 3746.330078 112.076073 9116.080078 114.03756 4087.780029 122.027267 28046.349609 122.587967 1689.900024 123.056053 1539.439941 128.034271 6749.089844 128.070724 171808.203125 130.050034 40622.820312 132.011536 3735.02002 133.031281 2312.52002 142.032211 39497.789062 148.042648 11670.030273 148.060699 3367.5 156.06546 68592.59375 170.027191 4213.120117 174.07608 126861.460938 184.060455 2971.52002 187.053436 5361.930176 188.037552 41337.71875 195.021774 2046.48999 202.071167 27283.689453 213.033066 29123.730469 215.048416 6929.370117 231.043274 1886.969971 233.058731 8928.469727 241.02742 8314.849609 241.063644 9683.80957 248.422714 1563.369995 259.038513 6071.450195 259.0737 9035.55957 277.084717 2734.590088 282.121307 10557.209961 287.069 5546.819824 305.080505 11366.69043 343.303894 1723.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016300767 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300767 SCANS=14764 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300769 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300769 SCANS=14765 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300772 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-SXNZSPLWSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300772 SCANS=14766 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300774 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-AAMHRNTLSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300774 SCANS=14767 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016300776 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300776 SCANS=14768 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300778 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300778 SCANS=14769 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300780 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300780 SCANS=14770 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300782 PEPMASS=357.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H24N2O4/c1-2-3-5-12-18(23)22-13-8-11-17(22)19(24)21-16(20(25)26)14-15-9-6-4-7-10-15/h1,4,6-7,9-10,16-17H,3,5,8,11-14H2,(H,21,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=DQORURXXOAAQJN-IRXDYDNUSA-N PUBMED=AP_191.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300782 SCANS=14771 51.279819 1151.23999 62.810341 1329.810059 73.91217 1257.069946 75.717247 1371.27002 84.692589 1304.26001 90.050323 1461.52002 90.977173 15249.980469 92.553497 1595.089966 93.070259 4725.080078 95.049858 1635.390015 95.521873 1485.189941 103.054764 9757.990234 105.070213 3845.27002 119.073242 6881.680176 120.081039 88936.632812 121.065018 60533.28125 131.085373 3493.370117 138.091476 21057.25 146.060135 13552.209961 148.112122 26946.300781 164.070984 5164.180176 182.936981 1598.079956 192.101929 115869.757812 220.934265 16116.44043 288.922424 2228.97998 289.84021 1614.660034 311.13681 1873.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016300784 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300784 SCANS=14772 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300786 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300786 SCANS=14773 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300789 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300789 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300789 SCANS=14774 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300791 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-serine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-11(2)8-15(21)18-13(9-12-6-4-3-5-7-12)16(22)19-14(10-20)17(23)24/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=JMSKDWQYKBXCAG-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300791 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300791 SCANS=14775 53.610661 1119.890015 55.055099 3581.199951 72.081596 6869.890137 72.730652 1238.300049 93.214043 1393.949951 98.060387 8257.700195 100.112503 5152.810059 116.070908 34237.820312 120.080971 16564.160156 135.220383 1336.359985 144.101898 109871.242188 166.08609 4979.830078 172.09697 2555.47998 185.750107 1364.459961 229.60907 1763.26001 281.059357 1473.719971 333.45813 1612.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016300793 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)17-11(8-18)13(20)16-6-4-3-5-10(15)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=YRHYTRAYXUHQNK-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300793 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300793 SCANS=14776 56.532181 1336.540039 63.72731 1167.380005 72.081543 3395.659912 76.480431 1285.410034 81.670151 1307.199951 84.081482 9614.360352 98.060997 2061.030029 116.070862 11307.009766 119.30098 1334.140015 129.102493 10778.719727 130.08667 5545.839844 141.139374 4700.560059 142.327972 1339.969971 144.081421 6224.709961 144.101959 33894.800781 147.112823 12877.839844 164.958649 1524.76001 166.496216 1878.47998 215.602264 1482.890015 295.833252 1589.77002 306.9263 1500.949951 318.147736 3677.76001 318.201721 12046.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016300795 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)4-8(15)12-5-9(16)13-10(7(3)14)11(17)18/h6-7,10,14H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7-,10+/m1/s1 INCHIAUX=OTGKXBNBELMCQZ-XCBNKYQSSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300795 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300795 SCANS=14777 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016300797 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(5-11(18)19)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=PQGRBCLKMPIFDG-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300797 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300797 SCANS=14778 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300799 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)20-15(17(23)19-12(3)18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=GMGUSXUAPVGLJU-LBBQAWJBSA-N PUBMED=AP_191.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300799 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300799 SCANS=14779 57.26667 1453.790039 65.768753 1197.439941 72.15155 1510.280029 74.294273 1294.579956 78.376534 1531.280029 81.775612 1677.349976 86.097031 25745.640625 93.070633 1822.390015 103.054749 4782.069824 103.383408 1574.650024 104.237068 1570.819946 105.070213 2695.649902 108.749931 1358.310059 119.073303 5871.359863 120.081032 88810.109375 124.505592 1633.5 131.085709 4762.390137 132.101578 2827.689941 146.060013 12855.0 148.112167 33209.808594 158.117508 5431.459961 164.07045 8413.330078 186.08757 1749.420044 192.101883 172033.78125 220.096451 4105.939941 225.418991 1451.880005 324.735596 1754.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300802 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)20-15(17(23)19-12(3)18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=GMGUSXUAPVGLJU-LBBQAWJBSA-N PUBMED=AP_191.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300802 SCANS=14780 52.11998 1169.089966 53.185001 1334.650024 54.088089 1185.47998 60.841579 1669.98999 67.836884 1335.670044 79.537529 1593.969971 86.097061 23174.300781 86.347038 1497.040039 89.659401 1522.369995 91.054764 3399.139893 93.070282 2954.439941 102.055344 3273.139893 103.054733 8154.339844 105.07019 3609.830078 118.064499 1537.97998 119.07325 9946.959961 120.081047 156947.328125 131.085419 6092.470215 132.101807 5816.22998 143.87146 1548.380005 145.462479 1431.98999 146.060135 22134.050781 148.11203 57917.101562 157.282272 1518.290039 158.117737 8519.490234 164.070221 7031.379883 170.212357 1605.449951 192.101883 292980.0 220.096954 9748.75 259.144836 2713.820068 286.672821 1751.209961 322.62027 1647.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300804 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14-/m0/s1 INCHIAUX=USFOCSCVLYKCFW-NVFZZLLCSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300804 SCANS=14781 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016300806 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-10(5-9-6-15-8-16-9)13(21)18-11(7-19)14(22)23/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11-/m0/s1 INCHIAUX=FLYAPPAIBJCVMY-SEUFLZDSSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300806 SCANS=14782 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016300809 PEPMASS=289.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-valine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-10(17)14-9(6-16)12(18)15-11(8(3)4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=YRBJROHPIWFVLU-ONGXEEELSA-N PUBMED=AP_191.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300809 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300809 SCANS=14783 54.401539 1254.800049 55.05497 4857.740234 55.899158 1090.689941 72.081573 22150.570312 90.97728 19542.779297 98.060417 11034.070312 100.112602 5915.379883 106.750023 1586.079956 116.070992 50498.769531 118.086357 1982.52002 130.745575 1568.300049 142.656509 1249.420044 144.101959 176325.78125 172.09639 11880.240234 197.128464 1779.310059 220.935013 5711.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016300811 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O6/c1-9(2)15(22)18-13(8-11-4-6-12(21)7-5-11)16(23)19-14(10(3)20)17(24)25/h4-7,10,13-14,20-21H,1,8H2,2-3H3,(H,18,22)(H,19,23)(H,24,25)/t10-,13+,14+/m1/s1 INCHIAUX=WIHZABTWUJYQBL-SWHYSGLUSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300811 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300811 SCANS=14784 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016300813 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(22)18-10-15(21)19-14(17(23)24)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=UDMJNRNOWKLIEJ-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300813 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300813 SCANS=14785 53.378429 1058.300049 53.932652 1163.119995 54.190651 1356.800049 58.944939 1087.170044 59.426418 1239.819946 60.103939 1385.609985 67.042183 1237.810059 74.035088 1255.73999 83.097893 1611.780029 84.48555 1299.569946 88.275223 1184.069946 90.563667 1282.550049 100.076271 7634.77002 101.05999 2334.610107 103.054604 1756.060059 118.086456 14569.580078 119.073189 3498.639893 120.080917 37395.808594 135.607483 1586.890015 140.123444 1439.089966 146.060013 3846.830078 148.111877 12607.580078 164.070435 3187.060059 189.998688 1527.430054 192.101868 59702.519531 308.781708 1596.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016300816 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(22)18-10-15(21)19-14(17(23)24)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=UDMJNRNOWKLIEJ-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300816 SCANS=14786 53.193161 1294.829956 55.22694 1181.859985 57.556171 1419.839966 64.526772 1500.400024 72.081573 9773.099609 90.051743 1431.75 91.054733 1854.699951 93.070358 3507.620117 94.956093 1418.530029 103.054604 9670.75 105.070099 2914.649902 110.004189 1456.77002 118.08622 3181.360107 119.073547 7821.120117 120.081009 116589.023438 128.130188 1602.390015 131.085556 6398.27002 146.059998 16671.140625 148.112076 38871.460938 151.355774 1660.030029 164.070663 6152.589844 192.101807 214186.609375 220.097122 8619.620117 225.440948 1722.339966 232.914352 1848.880005 245.128891 2514.77002 260.953125 1722.400024 292.470978 1584.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016300818 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(22)18-10-15(21)19-14(17(23)24)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=UDMJNRNOWKLIEJ-IAXJKZSUSA-N PUBMED=AP_191.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300818 SCANS=14787 53.610661 1119.890015 55.055099 3581.199951 72.081596 6869.890137 72.730652 1238.300049 93.214043 1393.949951 98.060387 8257.700195 100.112503 5152.810059 116.070908 34237.820312 120.080971 16564.160156 135.220383 1336.359985 144.101898 109871.242188 166.08609 4979.830078 172.09697 2555.47998 185.750107 1364.459961 229.60907 1763.26001 281.059357 1473.719971 333.45813 1612.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016300820 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-proline (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=OVTVHEXOMGMSRN-ZJUUUORDSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300820 SCANS=14788 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016300822 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300822 SCANS=14789 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300824 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300824 SCANS=14790 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300826 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(19)15-9(6-16)12(20)14-8(13(21)22)5-10(17)18/h7-9,16H,3-6H2,1-2H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=GAXDPOJTMPORSX-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300826 SCANS=14791 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300828 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300828 SCANS=14792 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300830 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300830 SCANS=14793 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300832 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300832 SCANS=14794 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300834 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-13(8-11-3-5-12(22)6-4-11)16(24)19-14(9-20)17(25)26/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=CJXZOCHAHUFNQS-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300834 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300834 SCANS=14795 50.114849 1289.800049 51.753571 1147.609985 58.477459 1329.069946 75.385887 1465.689941 75.446877 1354.949951 84.045036 4927.339844 88.431137 1601.339966 91.054871 2351.530029 92.554291 1680.660034 93.070412 2359.459961 102.055481 2896.600098 103.054581 5692.950195 104.315338 1572.790039 105.070374 3181.51001 119.073059 7667.049805 120.081047 103156.960938 126.00148 1472.189941 128.070755 5787.72998 130.050354 3618.98999 131.085861 3711.590088 146.059998 16576.539062 148.060272 5731.379883 148.112045 32312.560547 156.065353 4024.830078 164.070312 5119.600098 174.076263 5710.470215 192.101822 146760.765625 196.875397 1617.069946 220.09552 2036.680054 222.039917 1472.609985 231.771271 1510.569946 241.914459 1442.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300836 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-10(5-3-4-6-15)13(20)17-11(8-18)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=XRSYSILUYOBZBX-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300836 SCANS=14796 56.532181 1336.540039 63.72731 1167.380005 72.081543 3395.659912 76.480431 1285.410034 81.670151 1307.199951 84.081482 9614.360352 98.060997 2061.030029 116.070862 11307.009766 119.30098 1334.140015 129.102493 10778.719727 130.08667 5545.839844 141.139374 4700.560059 142.327972 1339.969971 144.081421 6224.709961 144.101959 33894.800781 147.112823 12877.839844 164.958649 1524.76001 166.496216 1878.47998 215.602264 1482.890015 295.833252 1589.77002 306.9263 1500.949951 318.147736 3677.76001 318.201721 12046.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016300838 PEPMASS=291.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-cysteine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O5S/c1-5(2)9(15)12-7(4-19)10(16)13-8(6(3)14)11(17)18/h6-8,14,19H,1,4H2,2-3H3,(H,12,15)(H,13,16)(H,17,18)/t6-,7+,8+/m1/s1 INCHIAUX=CTIDJBFVWLPQQR-CSMHCCOUSA-N PUBMED=AP_191.mzML:scan:753 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300838 SCANS=14797 57.32666 1189.689941 59.651169 1219.780029 60.0452 1483.949951 69.070541 4350.560059 70.065826 2958.600098 73.158241 1328.76001 74.02433 3111.830078 78.822868 1124.0 86.096939 8235.139648 96.06356 1240.579956 98.096802 1647.72998 102.055359 14652.799805 102.942383 1282.459961 112.075897 1371.5 116.07132 2524.709961 130.086502 11915.110352 132.065765 2603.139893 142.086426 28990.859375 158.117554 73263.671875 161.060074 3355.080078 199.053802 4940.310059 204.416168 2236.820068 227.048447 1540.119995 273.089996 1697.869995 273.144653 1630.75 END IONS BEGIN IONS TITLE=CCMSLIB00016300840 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-3-4-7(2)11(18)15-8(12(19)20)5-10(17)14-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=VIHPKBNPONVOFR-NPPUSCPJSA-M PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300840 SCANS=14798 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300842 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300842 SCANS=14799 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300844 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300844 SCANS=14800 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300845 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O5/c1-5(2)9(15)13-8(7(4)14)10(16)12-6(3)11(17)18/h6-8,14H,1H2,2-4H3,(H,12,16)(H,13,15)(H,17,18)/t6-,7+,8-/m0/s1 INCHIAUX=DQWMEAVPCSYVBA-RNJXMRFFSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300845 SCANS=14801 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300847 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300847 SCANS=14802 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300849 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300849 SCANS=14803 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300851 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300851 SCANS=14804 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300853 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16+/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-ABUMPJRPSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300853 SCANS=14805 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016300855 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-10(18)16-12(8(3)17)13(21)15-9(14(22)23)4-5-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-2/t8-,9+,12+/m1/s1 INCHIAUX=NPSYQVVAKKVFHI-PTRXPTGYSA-L PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300855 SCANS=14806 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300857 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-9(6-11(18)19)12(20)15-8(13(21)22)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=LXNWFXYNCTTWAQ-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300857 SCANS=14807 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016300859 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O6/c1-9(2)14(19-15(22)10(3)20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,23)(H,19,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JJLYGSULOYSQFI-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300859 SCANS=14808 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016300862 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tryptophan_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(19(26)27)22-18(25)15(21-17(24)11(3)23)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=NGQZSGQLNNHELC-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300862 SCANS=14809 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016300864 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)15-9(13(21)22)6-11(18)14-8(12(19)20)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/t7?,8-,9-/m0/s1 INCHIAUX=NAYDJCHOMRVYBY-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300864 SCANS=14810 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016300865 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300865 SCANS=14811 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300867 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300867 SCANS=14812 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300869 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300869 SCANS=14813 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300871 PEPMASS=512.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C27H49N3O6/c1-2-3-4-11-15-21(31)16-12-9-7-5-6-8-10-13-18-25(33)30-19-14-17-23(30)26(34)29-22(27(35)36)20-24(28)32/h21-23,31H,2-20H2,1H3,(H2,28,32)(H,29,34)(H,35,36)/t21?,22-,23-/m0/s1 INCHIAUX=NBAWYDAYJJHTMW-KXNJDZORSA-N PUBMED=AP_191.mzML:scan:3269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300871 SCANS=14814 57.07085 2539.820068 71.086632 2597.959961 87.044823 5123.97998 89.060364 168854.8125 95.086128 1550.719971 107.070587 13815.410156 114.655579 1853.329956 130.08667 8645.509766 131.070618 3865.409912 133.08606 177725.875 154.084335 2252.969971 177.112137 52893.160156 187.905807 1988.01001 195.122696 2941.429932 221.139084 6552.709961 239.149078 11317.179688 283.174469 10658.80957 327.201202 69926.257812 421.326111 1959.459961 459.352783 2148.830078 512.37262 104446.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016300873 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZCIAOLNZRJENOT-WFASDCNBSA-N PUBMED=AP_191.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300873 SCANS=14815 57.26667 1453.790039 65.768753 1197.439941 72.15155 1510.280029 74.294273 1294.579956 78.376534 1531.280029 81.775612 1677.349976 86.097031 25745.640625 93.070633 1822.390015 103.054749 4782.069824 103.383408 1574.650024 104.237068 1570.819946 105.070213 2695.649902 108.749931 1358.310059 119.073303 5871.359863 120.081032 88810.109375 124.505592 1633.5 131.085709 4762.390137 132.101578 2827.689941 146.060013 12855.0 148.112167 33209.808594 158.117508 5431.459961 164.07045 8413.330078 186.08757 1749.420044 192.101883 172033.78125 220.096451 4105.939941 225.418991 1451.880005 324.735596 1754.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300875 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZCIAOLNZRJENOT-WFASDCNBSA-N PUBMED=AP_191.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300875 SCANS=14816 52.11998 1169.089966 53.185001 1334.650024 54.088089 1185.47998 60.841579 1669.98999 67.836884 1335.670044 79.537529 1593.969971 86.097061 23174.300781 86.347038 1497.040039 89.659401 1522.369995 91.054764 3399.139893 93.070282 2954.439941 102.055344 3273.139893 103.054733 8154.339844 105.07019 3609.830078 118.064499 1537.97998 119.07325 9946.959961 120.081047 156947.328125 131.085419 6092.470215 132.101807 5816.22998 143.87146 1548.380005 145.462479 1431.98999 146.060135 22134.050781 148.11203 57917.101562 157.282272 1518.290039 158.117737 8519.490234 164.070221 7031.379883 170.212357 1605.449951 192.101883 292980.0 220.096954 9748.75 259.144836 2713.820068 286.672821 1751.209961 322.62027 1647.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300877 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)13(23)20(15(17)18)7-4-6-10(16)12(22)19-11(8-21)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H3,17,18)(H,19,22)(H,24,25)/t9?,10-,11-/m0/s1 INCHIAUX=WWYKLZPTFFXRFZ-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300877 SCANS=14817 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300879 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)19-12(3)17(23)20-15(18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=RMPPRMPPAUSLEC-LBBQAWJBSA-N PUBMED=AP_191.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300879 SCANS=14818 57.26667 1453.790039 65.768753 1197.439941 72.15155 1510.280029 74.294273 1294.579956 78.376534 1531.280029 81.775612 1677.349976 86.097031 25745.640625 93.070633 1822.390015 103.054749 4782.069824 103.383408 1574.650024 104.237068 1570.819946 105.070213 2695.649902 108.749931 1358.310059 119.073303 5871.359863 120.081032 88810.109375 124.505592 1633.5 131.085709 4762.390137 132.101578 2827.689941 146.060013 12855.0 148.112167 33209.808594 158.117508 5431.459961 164.07045 8413.330078 186.08757 1749.420044 192.101883 172033.78125 220.096451 4105.939941 225.418991 1451.880005 324.735596 1754.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300881 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)19-12(3)17(23)20-15(18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=RMPPRMPPAUSLEC-LBBQAWJBSA-N PUBMED=AP_191.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300881 SCANS=14819 52.11998 1169.089966 53.185001 1334.650024 54.088089 1185.47998 60.841579 1669.98999 67.836884 1335.670044 79.537529 1593.969971 86.097061 23174.300781 86.347038 1497.040039 89.659401 1522.369995 91.054764 3399.139893 93.070282 2954.439941 102.055344 3273.139893 103.054733 8154.339844 105.07019 3609.830078 118.064499 1537.97998 119.07325 9946.959961 120.081047 156947.328125 131.085419 6092.470215 132.101807 5816.22998 143.87146 1548.380005 145.462479 1431.98999 146.060135 22134.050781 148.11203 57917.101562 157.282272 1518.290039 158.117737 8519.490234 164.070221 7031.379883 170.212357 1605.449951 192.101883 292980.0 220.096954 9748.75 259.144836 2713.820068 286.672821 1751.209961 322.62027 1647.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300883 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300883 SCANS=14820 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300885 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300885 SCANS=14821 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300887 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-8(12(19)20)6-11(18)15-9(7-16)13(21)22/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=PANQYRWHFICSEQ-IUCAKERBSA-M PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300887 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300887 SCANS=14822 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300889 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)14-9(6-20)11(17)13-8(5-15)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=SQZVUFPQQFQUGP-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300889 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300889 SCANS=14823 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300891 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-cysteine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)14-9(6-20)11(17)13-8(5-15)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=SQZVUFPQQFQUGP-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300891 SCANS=14824 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016300893 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=VZUIYHVPODNAGB-WFASDCNBSA-N PUBMED=AP_191.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300893 SCANS=14825 57.26667 1453.790039 65.768753 1197.439941 72.15155 1510.280029 74.294273 1294.579956 78.376534 1531.280029 81.775612 1677.349976 86.097031 25745.640625 93.070633 1822.390015 103.054749 4782.069824 103.383408 1574.650024 104.237068 1570.819946 105.070213 2695.649902 108.749931 1358.310059 119.073303 5871.359863 120.081032 88810.109375 124.505592 1633.5 131.085709 4762.390137 132.101578 2827.689941 146.060013 12855.0 148.112167 33209.808594 158.117508 5431.459961 164.07045 8413.330078 186.08757 1749.420044 192.101883 172033.78125 220.096451 4105.939941 225.418991 1451.880005 324.735596 1754.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300895 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=VZUIYHVPODNAGB-WFASDCNBSA-N PUBMED=AP_191.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300895 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300895 SCANS=14826 52.11998 1169.089966 53.185001 1334.650024 54.088089 1185.47998 60.841579 1669.98999 67.836884 1335.670044 79.537529 1593.969971 86.097061 23174.300781 86.347038 1497.040039 89.659401 1522.369995 91.054764 3399.139893 93.070282 2954.439941 102.055344 3273.139893 103.054733 8154.339844 105.07019 3609.830078 118.064499 1537.97998 119.07325 9946.959961 120.081047 156947.328125 131.085419 6092.470215 132.101807 5816.22998 143.87146 1548.380005 145.462479 1431.98999 146.060135 22134.050781 148.11203 57917.101562 157.282272 1518.290039 158.117737 8519.490234 164.070221 7031.379883 170.212357 1605.449951 192.101883 292980.0 220.096954 9748.75 259.144836 2713.820068 286.672821 1751.209961 322.62027 1647.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300897 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_191.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300897 SCANS=14827 61.011429 5098.459961 71.428368 1391.47998 77.57299 1215.599976 79.376152 1403.0 93.070267 1979.339966 103.054626 4809.240234 105.070183 2001.73999 110.604179 1316.209961 116.033981 1434.23999 117.098572 1333.900024 119.07325 5886.22998 120.081047 86716.453125 128.07077 9313.919922 131.085785 2712.709961 132.065552 2005.939941 146.06012 13135.450195 148.112015 28815.160156 164.070587 4479.75 176.07399 15268.879883 192.101807 116903.210938 196.726807 1579.890015 281.138367 1845.23999 283.798584 1568.540039 307.129272 9210.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016300900 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-8(2)13(19-12(21)4-9(3)20)14(22)18-11(15(23)24)5-10-6-16-7-17-10/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,13-/m0/s1 INCHIAUX=OAVZKGBSGOAIKU-PAJVWHMTSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300900 SCANS=14828 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016300901 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300901 SCANS=14829 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300903 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300903 SCANS=14830 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300906 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300906 SCANS=14831 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300908 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-tryptophan (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-11(2)7-17(24)21-16(10-23)18(25)22-15(19(26)27)8-12-9-20-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,20,23H,7-8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=RKAXXVDQUUFCRA-JKSUJKDBSA-N PUBMED=AP_191.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300908 SCANS=14832 56.17136 1428.579956 56.791229 1250.569946 72.081451 4656.120117 78.203194 1470.890015 82.81012 1549.630005 98.060539 3892.820068 100.112396 1844.380005 105.493042 1373.280029 116.071167 18372.169922 132.080887 2954.320068 144.081299 3410.889893 144.101913 55893.988281 146.059952 7395.540039 159.091873 23115.589844 172.095795 1815.969971 188.070435 25899.830078 205.096985 8594.540039 328.157532 1567.869995 372.771484 1654.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016300909 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300909 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300909 SCANS=14833 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016300911 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300911 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300911 SCANS=14834 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300913 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300913 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300913 SCANS=14835 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016300915 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300915 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300915 SCANS=14836 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300917 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300917 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300917 SCANS=14837 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300919 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300919 SCANS=14838 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300921 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300921 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300921 SCANS=14839 50.114849 1289.800049 51.753571 1147.609985 58.477459 1329.069946 75.385887 1465.689941 75.446877 1354.949951 84.045036 4927.339844 88.431137 1601.339966 91.054871 2351.530029 92.554291 1680.660034 93.070412 2359.459961 102.055481 2896.600098 103.054581 5692.950195 104.315338 1572.790039 105.070374 3181.51001 119.073059 7667.049805 120.081047 103156.960938 126.00148 1472.189941 128.070755 5787.72998 130.050354 3618.98999 131.085861 3711.590088 146.059998 16576.539062 148.060272 5731.379883 148.112045 32312.560547 156.065353 4024.830078 164.070312 5119.600098 174.076263 5710.470215 192.101822 146760.765625 196.875397 1617.069946 220.09552 2036.680054 222.039917 1472.609985 231.771271 1510.569946 241.914459 1442.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300923 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-glutamate_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(14(22)23)16-10(18)5-4-9(13(20)21)15-11(19)6-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8?,9-,12-/m0/s1 INCHIAUX=XHGGXEYRRTVWCO-XSSOSWMYSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300923 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300923 SCANS=14840 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300925 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300925 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300925 SCANS=14841 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016300927 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300927 SCANS=14842 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016300929 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300929 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300929 SCANS=14843 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016300931 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_L-serine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-2-3-4-7-12(18)16-8-5-6-11(16)13(19)15-10(9-17)14(20)21/h10-11,17H,2-9H2,1H3,(H,15,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=OELBJGNERWSIJX-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300931 SCANS=14844 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016300933 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m1/s1 INCHIAUX=DZINWGLRPXDWIR-BRFYHDHCSA-N PUBMED=AP_191.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300933 SCANS=14845 52.140369 1275.02002 53.17107 1105.569946 56.05027 1557.920044 58.06596 2074.959961 58.995731 4095.120117 69.396767 1204.670044 71.073532 3711.25 72.045174 1893.439941 74.002602 2196.840088 74.006653 31717.849609 74.060867 1532.420044 74.267517 1392.939941 75.027039 2661.610107 76.022209 12788.44043 78.06958 1233.0 87.026756 1858.599976 92.553688 1576.400024 94.458687 1300.579956 100.076172 1781.310059 101.070953 1768.369995 102.001244 29282.240234 102.037491 10750.830078 103.045349 2690.47998 104.053436 8298.049805 114.055359 2108.149902 117.996094 4233.5 120.011848 2563.120117 121.032921 1929.640015 130.031921 1865.51001 130.065262 17546.529297 132.044907 8355.589844 146.027039 105473.226562 147.058624 19290.119141 148.042542 31173.050781 148.053497 2162.26001 157.07605 7388.600098 158.060013 23172.419922 160.133698 2400.429932 173.070816 3371.22998 174.021912 15786.860352 175.054016 6834.080078 175.086639 18030.279297 176.074081 2074.76001 176.26387 1491.819946 192.069244 5716.689941 201.065536 9236.05957 203.081894 1532.459961 217.674026 1388.25 219.079758 2922.860107 220.063721 179827.9375 247.07431 3168.330078 247.107239 3152.100098 248.058823 3318.070068 260.279388 1531.579956 275.103424 1580.619995 293.117065 1462.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300935 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m1/s1 INCHIAUX=DZINWGLRPXDWIR-BRFYHDHCSA-N PUBMED=AP_191.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300935 SCANS=14846 55.617119 1076.26001 56.534409 1162.23999 58.99593 1535.189941 59.3969 1078.089966 59.767941 1221.73999 62.089512 1090.859985 62.87653 1102.359985 63.276951 976.679993 71.073677 1973.880005 72.081573 21023.210938 74.006638 1561.189941 76.022377 10545.339844 85.759956 1298.800049 92.545853 1614.150024 95.549652 1361.920044 102.001266 2515.030029 104.053398 2670.699951 113.042427 3764.0 118.086418 5411.390137 130.064987 8761.080078 132.044556 3603.02002 144.102097 1513.599976 148.042664 51409.589844 157.076523 3658.47998 158.060287 12495.830078 159.121658 1577.969971 160.133072 2195.52002 173.07164 2341.169922 175.0867 11771.519531 176.037506 2239.25 201.066101 7866.419922 202.089188 6554.950195 230.084595 3032.689941 247.110123 6990.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016300937 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_191.mzML:scan:1969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300937 SCANS=14847 50.774349 1062.579956 52.090729 1068.859985 61.799629 1215.430054 63.13459 1197.859985 71.184082 1336.890015 74.897133 1464.540039 89.039467 2881.469971 116.049553 2433.159912 118.06546 3743.52002 128.953247 1799.72998 134.059998 3052.77002 144.044418 41919.800781 162.054626 6186.0 166.001205 1686.52002 188.03421 131377.28125 216.065445 49811.320312 299.063782 1373.819946 300.655853 1446.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016300939 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-AWAZDUCLSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300939 SCANS=14848 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016300941 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300941 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300941 SCANS=14849 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016300943 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300943 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300943 SCANS=14850 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016300945 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-proline (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-7(14)5-9(15)12-6-10(16)13-4-2-3-8(13)11(17)18/h7-8,14H,2-6H2,1H3,(H,12,15)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=FWAZGUKTPVFQIP-MQWKRIRWSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300945 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300945 SCANS=14851 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016300947 PEPMASS=341.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-methionine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C16H24N2O4S/c1-3-4-5-8-14(19)18-10-6-7-13(18)15(20)17-12(16(21)22)9-11-23-2/h1,12-13H,4-11H2,2H3,(H,17,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=RHOGOAFUKYYEEH-STQMWFEESA-N PUBMED=AP_191.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300947 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300947 SCANS=14852 56.05027 1743.319946 61.008919 1698.880005 61.011539 20938.310547 69.573776 1241.48999 74.087151 1256.900024 86.029213 1283.609985 90.977074 4180.890137 92.553421 3221.0 93.070511 2330.98999 105.311523 1402.22998 115.791344 1238.910034 116.070717 2354.570068 119.526062 1305.949951 121.056419 3064.110107 121.065041 51065.0 121.073738 3444.97998 127.050423 1565.369995 128.070724 32853.28125 128.080261 1928.689941 130.031845 1566.170044 138.091171 12658.94043 146.0811 3849.090088 158.027557 1540.119995 159.302521 1518.829956 173.09198 7374.77002 176.073868 52491.621094 204.957153 1862.060059 247.10817 3208.360107 293.149109 13820.259766 301.68158 1502.569946 305.676514 1680.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016300949 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14+/m0/s1 INCHIAUX=USFOCSCVLYKCFW-PUWCWTCHSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300949 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300949 SCANS=14853 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016300951 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CCSC)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)15-9(13(20)21)7-11(17)14-8(12(18)19)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)(H,20,21)/p-1/t8-,9-/m0/s1 INCHIAUX=AWSXBEPTSHMZLV-IUCAKERBSA-M PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300951 SCANS=14854 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016300953 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-11(19)15-9(13(20)21)4-5-10(18)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=JMJPMFLVEYMMKB-PTRXPTGYSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300953 SCANS=14855 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300955 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(7-11(19)20)13(21)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=WFGPWAMLWBHEIX-PTRXPTGYSA-N PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300955 SCANS=14856 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016300957 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=CYESDESMFKLRMN-LSDHHAIUSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300957 SCANS=14857 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300959 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=CYESDESMFKLRMN-LSDHHAIUSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300959 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300959 SCANS=14858 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016300961 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-9(2)12(19-11(21)6-8-25-3)13(22)20-15(17)18-7-4-5-10(16)14(23)24/h9-10,12H,4-8,16H2,1-3H3,(H,19,21)(H,23,24)(H3,17,18,20,22)/t10-,12-/m0/s1 INCHIAUX=YDWZSJZUSXYBFJ-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300961 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300961 SCANS=14859 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016300963 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tryptophan_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)22-16(18(25)21-12(2)19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=LQFMXUCCWCSNJQ-LRDDRELGSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300963 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300963 SCANS=14860 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016300965 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=QUAJJEKVOZXKRE-ASODMVGOSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300965 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300965 SCANS=14861 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016300967 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=QUAJJEKVOZXKRE-ASODMVGOSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300967 SCANS=14862 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016300970 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)16-8-14(21)17-12(15(22)23)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,20)(H,17,21)(H,22,23)/t9?,12-/m0/s1 INCHIAUX=PCVNIPLUTWYCJS-ACGXKRRESA-N PUBMED=AP_191.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300970 SCANS=14863 61.011429 5098.459961 71.428368 1391.47998 77.57299 1215.599976 79.376152 1403.0 93.070267 1979.339966 103.054626 4809.240234 105.070183 2001.73999 110.604179 1316.209961 116.033981 1434.23999 117.098572 1333.900024 119.07325 5886.22998 120.081047 86716.453125 128.07077 9313.919922 131.085785 2712.709961 132.065552 2005.939941 146.06012 13135.450195 148.112015 28815.160156 164.070587 4479.75 176.07399 15268.879883 192.101807 116903.210938 196.726807 1579.890015 281.138367 1845.23999 283.798584 1568.540039 307.129272 9210.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016300972 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(17)13-6-9(16)14-10(8(3)15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10+/m1/s1 INCHIAUX=WZHLMNDYSCJXMK-VWHDNNRLSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300972 SCANS=14864 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016300974 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PKQFSEAAESCZTD-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300974 SCANS=14865 50.806309 1292.449951 57.049469 1321.180054 58.056541 1318.640015 60.976292 1401.109985 63.5774 1161.089966 65.038033 1453.030029 70.21714 1366.589966 72.081291 2457.939941 76.744598 1596.630005 90.331367 1575.400024 100.180183 1365.25 117.057938 1630.959961 118.065483 2364.639893 130.06517 11830.25 130.484116 1450.579956 132.080856 36216.660156 133.905518 1528.5 140.739151 1562.589966 142.064835 3064.780029 143.137589 1677.199951 144.081116 4608.129883 145.178421 1742.689941 158.083954 10963.370117 159.091705 45581.25 160.075623 3432.48999 167.060532 1977.98999 169.076004 2279.139893 170.060196 9581.820312 185.070755 56150.398438 187.12236 2261.25 202.072937 3115.159912 203.081635 15464.339844 231.112656 166054.6875 259.107544 17395.070312 341.89032 1643.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016300975 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 6; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PKQFSEAAESCZTD-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300975 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300975 SCANS=14866 56.17136 1428.579956 56.791229 1250.569946 72.081451 4656.120117 78.203194 1470.890015 82.81012 1549.630005 98.060539 3892.820068 100.112396 1844.380005 105.493042 1373.280029 116.071167 18372.169922 132.080887 2954.320068 144.081299 3410.889893 144.101913 55893.988281 146.059952 7395.540039 159.091873 23115.589844 172.095795 1815.969971 188.070435 25899.830078 205.096985 8594.540039 328.157532 1567.869995 372.771484 1654.01001 END IONS BEGIN IONS TITLE=CCMSLIB00016300977 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)19-12(3)17(23)20-15(18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=QIFMMMQOWAMFTO-LBBQAWJBSA-N PUBMED=AP_191.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300977 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300977 SCANS=14867 57.26667 1453.790039 65.768753 1197.439941 72.15155 1510.280029 74.294273 1294.579956 78.376534 1531.280029 81.775612 1677.349976 86.097031 25745.640625 93.070633 1822.390015 103.054749 4782.069824 103.383408 1574.650024 104.237068 1570.819946 105.070213 2695.649902 108.749931 1358.310059 119.073303 5871.359863 120.081032 88810.109375 124.505592 1633.5 131.085709 4762.390137 132.101578 2827.689941 146.060013 12855.0 148.112167 33209.808594 158.117508 5431.459961 164.07045 8413.330078 186.08757 1749.420044 192.101883 172033.78125 220.096451 4105.939941 225.418991 1451.880005 324.735596 1754.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016300979 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)19-12(3)17(23)20-15(18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=QIFMMMQOWAMFTO-LBBQAWJBSA-N PUBMED=AP_191.mzML:scan:1921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300979 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300979 SCANS=14868 52.11998 1169.089966 53.185001 1334.650024 54.088089 1185.47998 60.841579 1669.98999 67.836884 1335.670044 79.537529 1593.969971 86.097061 23174.300781 86.347038 1497.040039 89.659401 1522.369995 91.054764 3399.139893 93.070282 2954.439941 102.055344 3273.139893 103.054733 8154.339844 105.07019 3609.830078 118.064499 1537.97998 119.07325 9946.959961 120.081047 156947.328125 131.085419 6092.470215 132.101807 5816.22998 143.87146 1548.380005 145.462479 1431.98999 146.060135 22134.050781 148.11203 57917.101562 157.282272 1518.290039 158.117737 8519.490234 164.070221 7031.379883 170.212357 1605.449951 192.101883 292980.0 220.096954 9748.75 259.144836 2713.820068 286.672821 1751.209961 322.62027 1647.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300982 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(16-11(17)5-7-21-3)13(18)15-10(14(19)20)6-8-22-4/h9-10,12H,5-8H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=WOBFDVXLJSATMR-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300982 SCANS=14869 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300983 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(16-11(17)5-7-21-3)13(18)15-10(14(19)20)6-8-22-4/h9-10,12H,5-8H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=WOBFDVXLJSATMR-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300983 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300983 SCANS=14870 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300985 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)16-12(9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=YVBANYYCHDRZKO-SCVCMEIPSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300985 SCANS=14871 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300987 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)16-12(9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=YVBANYYCHDRZKO-SCVCMEIPSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300987 SCANS=14872 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300989 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O6/c1-9(2)15(22)19-14(10(3)20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h4-7,10,13-14,20-21H,1,8H2,2-3H3,(H,18,23)(H,19,22)(H,24,25)/t10-,13+,14+/m1/s1 INCHIAUX=GGJGWFAPPRNKDG-SWHYSGLUSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300989 SCANS=14873 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016300991 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-aspartic acid (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-8(4-6-23-2)12(19)15-9(13(20)21)7-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=SRHWBNZRZCGJPD-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300991 SCANS=14874 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016300993 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)41-36(4)39(44)42-38(40(45)46)35(3)6-2/h35-36,38H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ULDGKKHTQVDCAD-LYDQXETESA-N PUBMED=AP_191.mzML:scan:3734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300993 SCANS=14875 51.720459 1420.560059 55.055069 3156.48999 57.803841 1701.430054 58.052078 1639.060059 58.78043 1753.849976 69.070549 2287.73999 72.045227 20044.619141 95.086311 4405.810059 97.102013 2503.040039 109.101547 3234.939941 114.091812 3755.949951 128.107132 4345.25 142.123383 3329.02002 170.153336 2251.370117 243.993332 2056.050049 308.294647 117285.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016300995 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-FOGDFJRCSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300995 SCANS=14876 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016300997 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-FOGDFJRCSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300997 SCANS=14877 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016300999 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=YPHJTNHEXWANIB-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016300999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016300999 SCANS=14878 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016301001 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-11(8-17)13(19)16-10(14(20)21)5-6-22-3/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=YPHJTNHEXWANIB-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301001 SCANS=14879 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016301003 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(14-9(15)5-6-19-4)11(16)13-8(3)12(17)18/h7-8,10H,5-6H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=HVIIAXAWJSMDML-WPRPVWTQSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301003 SCANS=14880 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016301005 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(12(18)19)14-11(17)8(4)13-9(16)5-7(3)15/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=BIABWHFJTXLYHB-CFGJQEBVSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301005 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301005 SCANS=14881 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016301007 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301007 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301007 SCANS=14882 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301009 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301009 SCANS=14883 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301011 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301011 SCANS=14884 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301013 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-9(13(20)21)6-7-12(19)16-10(8-17)14(22)23/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=SUJVDERYDWFNNR-UWVGGRQHSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301013 SCANS=14885 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016301015 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-9(2)12(14(23)24)20-13(22)10(16)5-4-7-18-15(17)19-11(21)6-8-25-3/h9-10,12H,4-8,16H2,1-3H3,(H,20,22)(H,23,24)(H3,17,18,19,21)/t10-,12-/m0/s1 INCHIAUX=DPHPHIZTIYQXTL-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301015 SCANS=14886 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301017 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=RXAYUNVPODXIGI-VHSXEESVSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301017 SCANS=14887 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016301019 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H20N4O5/c1-7(2)11(14(22)23)18-13(21)10(17-12(20)8(3)19)4-9-5-15-6-16-9/h5-7,10-11H,4H2,1-3H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=GKVAWTAJRZUIOA-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301019 SCANS=14888 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016301021 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11+/m1/s1 INCHIAUX=DGMDSOCJUXXXDX-WUIGSMQYSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301021 SCANS=14889 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016301023 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)19-12(7-20)14(22)18-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,12+/m0/s1 INCHIAUX=QQCTWOQBVIVGGG-CLGJWYQZSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301023 SCANS=14890 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016301025 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301025 SCANS=14891 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016301027 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=AIPNZTFXTDZEHB-KOLCDFICSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301027 SCANS=14892 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016301029 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)19-11(9-21)13(23)20-10(14(24)25)6-5-8-18-15(16)17/h10-11,21H,2-9H2,1H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t10-,11+/m0/s1 INCHIAUX=RTNCGJIWGNGPGR-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301029 SCANS=14893 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301031 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-12(7-20)14(22)19-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=VCOSUBXSEUOXQS-WEBCLNCGSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301031 SCANS=14894 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016301033 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301033 SCANS=14895 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016301035 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301035 SCANS=14896 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301037 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301037 SCANS=14897 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016301039 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-serine (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)14-10(7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=WEPATOKMELUEIQ-WEDXCCLWSA-N PUBMED=AP_191.mzML:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301039 SCANS=14898 54.042561 1178.140015 61.814491 1166.060059 70.065773 4429.459961 76.022141 1723.51001 85.544853 1486.01001 85.61132 1491.550049 85.732147 1516.910034 86.096977 4054.350098 91.804138 1222.97998 102.055496 2618.379883 102.595642 1098.089966 116.070763 18350.150391 130.086975 2725.110107 132.065933 2438.439941 140.192505 1626.829956 148.042557 9760.769531 158.117554 12386.959961 161.060181 2457.199951 235.263367 1344.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016301041 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-proline (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=OVTVHEXOMGMSRN-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301041 SCANS=14899 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016301043 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14+/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-UONOGXRCSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301043 SCANS=14900 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016301045 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14+/m0/s1 INCHIAUX=VHNPSFJPERVJMR-KCGOBWAISA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301045 SCANS=14901 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016301047 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301047 SCANS=14902 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301049 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301049 SCANS=14903 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301051 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301051 SCANS=14904 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301053 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(19)8-14(20)18-13(9-12-6-4-3-5-7-12)15(21)17-11(2)16(22)23/h3-7,10-11,13,19H,8-9H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t10?,11-,13-/m0/s1 INCHIAUX=DLVZBRHAFSUCHI-KUNJKIHDSA-N PUBMED=AP_191.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301053 SCANS=14905 54.347931 1057.72998 55.628971 1134.589966 64.112038 1174.540039 66.690536 1261.099976 66.90966 1271.650024 82.82592 1575.420044 84.332512 1668.699951 86.060593 2575.879883 87.044731 1728.530029 92.552948 1811.810059 101.780327 1398.48999 103.054626 2956.709961 104.071068 9755.299805 114.197151 1661.410034 119.072731 3161.030029 120.081047 40309.410156 146.059952 5981.709961 148.112061 13093.009766 164.071533 1991.829956 192.101822 66783.382812 224.977539 1460.079956 231.948166 1602.040039 235.740402 1594.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016301055 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)20-15(17)18-7-4-6-10(16)13(23)19-11(8-21)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,23)(H,24,25)(H3,17,18,20,22)/t9?,10-,11-/m0/s1 INCHIAUX=DZMQPFPJXIIJDP-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301055 SCANS=14906 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301057 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)17-11(8-18)13(20)16-6-4-3-5-10(15)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=YRHYTRAYXUHQNK-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301057 SCANS=14907 56.532181 1336.540039 63.72731 1167.380005 72.081543 3395.659912 76.480431 1285.410034 81.670151 1307.199951 84.081482 9614.360352 98.060997 2061.030029 116.070862 11307.009766 119.30098 1334.140015 129.102493 10778.719727 130.08667 5545.839844 141.139374 4700.560059 142.327972 1339.969971 144.081421 6224.709961 144.101959 33894.800781 147.112823 12877.839844 164.958649 1524.76001 166.496216 1878.47998 215.602264 1482.890015 295.833252 1589.77002 306.9263 1500.949951 318.147736 3677.76001 318.201721 12046.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016301059 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)18-13(16(22)17-11-15(20)21)10-12-7-5-4-6-8-12/h2,4-8,13H,1,3,9-11H2,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=BJFARQUNKKOTRL-ZDUSSCGKSA-N PUBMED=AP_191.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301059 SCANS=14908 56.41428 1340.560059 60.595871 1461.859985 78.977142 1323.98999 87.174408 1340.079956 90.977249 3873.669922 130.056793 1340.420044 130.065414 6172.870117 132.080887 23394.480469 143.072845 2636.689941 144.080704 3273.409912 155.038956 1282.97998 157.076035 2720.280029 158.083771 6091.160156 159.091705 27224.730469 160.075577 2039.819946 170.060013 4554.779785 174.091431 5813.299805 185.070969 43456.640625 202.073486 2191.669922 203.081223 11974.580078 216.101379 10735.139648 231.112656 85262.710938 259.108093 10210.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016301061 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301061 SCANS=14909 61.011429 5098.459961 71.428368 1391.47998 77.57299 1215.599976 79.376152 1403.0 93.070267 1979.339966 103.054626 4809.240234 105.070183 2001.73999 110.604179 1316.209961 116.033981 1434.23999 117.098572 1333.900024 119.07325 5886.22998 120.081047 86716.453125 128.07077 9313.919922 131.085785 2712.709961 132.065552 2005.939941 146.06012 13135.450195 148.112015 28815.160156 164.070587 4479.75 176.07399 15268.879883 192.101807 116903.210938 196.726807 1579.890015 281.138367 1845.23999 283.798584 1568.540039 307.129272 9210.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016301063 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=NWDFIPOJZGNTPY-DQRKKKBRSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301063 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301063 SCANS=14910 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016301065 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-DQRKKKBRSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301065 SCANS=14911 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016301068 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RETPSBVAZUMLHQ-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301068 SCANS=14912 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016301070 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-3-4-5-6-12(18)15-10(7-8-22-2)13(19)16-11(9-17)14(20)21/h10-11,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=RETPSBVAZUMLHQ-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301070 SCANS=14913 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016301072 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)22-16(11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,25)(H,22,24)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=MDKOVXKZLXXAJB-RLCCDNCMSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301072 SCANS=14914 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016301074 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-leucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AHWGTURAFDABRZ-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301074 SCANS=14915 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016301075 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-leucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AHWGTURAFDABRZ-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301075 SCANS=14916 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301078 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-leucine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AHWGTURAFDABRZ-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301078 SCANS=14917 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016301080 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)14-9(6-11(18)19)12(20)15-8(13(21)22)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=LXNWFXYNCTTWAQ-NPPUSCPJSA-M PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301080 SCANS=14918 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016301082 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h3,7-8,14H,1,4-6H2,2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8+/m0/s1 INCHIAUX=HDCBALJWOPUAGD-JGVFFNPUSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301082 SCANS=14919 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301083 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-8(2)12(20-11(22)7-9(3)21)13(23)19-10(14(24)25)5-4-6-18-15(16)17/h8-10,12,21H,4-7H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)/t9?,10-,12-/m0/s1 INCHIAUX=SYRCEEUHJQZOOB-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301083 SCANS=14920 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301085 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N5O5/c1-8(2)7-11(22)19-10(5-4-6-18-15(16)17)13(23)20-12(9(3)21)14(24)25/h8-10,12,21H,4-7H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9-,10+,12+/m1/s1 INCHIAUX=HUPWXTJBNOOLSH-SCVCMEIPSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301085 SCANS=14921 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301088 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=WZSQACDSEMHHOX-JKSUJKDBSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301088 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301088 SCANS=14922 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016301089 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PZUXOYLBOBWAGH-HOTGVXAUSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301089 SCANS=14923 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016301091 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=YAPYTQOOOFYAGD-IYZHVSIOSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301091 SCANS=14924 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016301093 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)19-10(6-5-8-18-15(16)17)13(23)20-11(9-21)14(24)25/h10-11,21H,2-9H2,1H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=SZYCHOIPUNUWMD-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301093 SCANS=14925 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301095 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-8(19)3-4-12(20)17-9(2)13(21)18-11(14(22)23)5-10-6-15-7-16-10/h6-7,9,11H,3-5H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t9-,11-/m0/s1 INCHIAUX=GBQPSBOPWFBARJ-ONGXEEELSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301095 SCANS=14926 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016301097 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301097 SCANS=14927 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016301099 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301099 SCANS=14928 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016301101 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=KUKQSJMVBVVVCY-ASODMVGOSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301101 SCANS=14929 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016301103 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-7(2)4-10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=KUKQSJMVBVVVCY-ASODMVGOSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301103 SCANS=14930 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016301105 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-glutamate_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(14(22)23)16-13(21)9(4-5-11(19)20)15-10(18)6-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8?,9-,12-/m0/s1 INCHIAUX=DCXHHSKDVASBPC-XSSOSWMYSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301105 SCANS=14931 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016301107 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)17-11-15(20)18-13(16(21)22)10-12-7-5-4-6-8-12/h2,4-8,13H,1,3,9-11H2,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=KJSVTVJVHQOJLU-ZDUSSCGKSA-N PUBMED=AP_191.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301107 SCANS=14932 56.41428 1340.560059 60.595871 1461.859985 78.977142 1323.98999 87.174408 1340.079956 90.977249 3873.669922 130.056793 1340.420044 130.065414 6172.870117 132.080887 23394.480469 143.072845 2636.689941 144.080704 3273.409912 155.038956 1282.97998 157.076035 2720.280029 158.083771 6091.160156 159.091705 27224.730469 160.075577 2039.819946 170.060013 4554.779785 174.091431 5813.299805 185.070969 43456.640625 202.073486 2191.669922 203.081223 11974.580078 216.101379 10735.139648 231.112656 85262.710938 259.108093 10210.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016301109 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H24N4O5/c1-8(2)4-12(21)19-13(9(3)20)14(22)18-11(15(23)24)5-10-6-16-7-17-10/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9-,11+,13+/m1/s1 INCHIAUX=PHWOPADBPGJPOR-CDMKHQONSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301109 SCANS=14933 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016301112 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-proline_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C11H18N2O5/c1-7(14)5-9(15)13-4-2-3-8(13)11(18)12-6-10(16)17/h7-8,14H,2-6H2,1H3,(H,12,18)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=IIKJMVZMTCDCMT-MQWKRIRWSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301112 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301112 SCANS=14934 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301114 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=RRCACLOLSOERIF-GJZGRUSLSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301114 SCANS=14935 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016301116 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h6-9,14-15,21-22H,2-5,10-11H2,1H3,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=RRCACLOLSOERIF-GJZGRUSLSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301116 SCANS=14936 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016301118 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-13(9-11-5-7-12(21)8-6-11)16(23)19-14(10-20)17(24)25/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14-/m0/s1 INCHIAUX=GXBJPEZHFIQLSU-NVFZZLLCSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301118 SCANS=14937 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016301120 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301120 SCANS=14938 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301121 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301121 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301121 SCANS=14939 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301123 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301123 SCANS=14940 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301126 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301126 SCANS=14941 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016301127 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301127 SCANS=14942 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016301129 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-10(5-9-6-15-8-16-9)13(21)18-11(7-19)14(22)23/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=UEHIFYPVIVKHAB-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301129 SCANS=14943 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016301132 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301132 SCANS=14944 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016301134 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301134 SCANS=14945 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301136 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301136 SCANS=14946 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016301138 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301138 SCANS=14947 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016301140 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301140 SCANS=14948 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301141 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301141 SCANS=14949 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301143 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301143 SCANS=14950 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301145 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-9(6-7-12(19)20)13(21)16-10(8-17)14(22)23/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=NHHIAJQNRIQNSK-UWVGGRQHSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301145 SCANS=14951 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016301147 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(19)16-9(13(20)21)5-6-11(18)15-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=WTOMYBVSZCVEQI-AGROOBSYSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301147 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301147 SCANS=14952 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016301149 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-YUIIUQSRSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301149 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301149 SCANS=14953 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016301151 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-YUIIUQSRSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301151 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301151 SCANS=14954 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016301153 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-valine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O5/c1-5(2)8(11(17)18)13-9(15)6(3)12-10(16)7(4)14/h5-6,8H,1-4H3,(H,12,16)(H,13,15)(H,17,18)/t6-,8-/m0/s1 INCHIAUX=AWESUWAFESXWDP-XPUUQOCRSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301153 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301153 SCANS=14955 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301155 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-aspartic acid (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-2-3-4-5-10(17)14-9(7-16)12(20)15-8(13(21)22)6-11(18)19/h8-9,16H,2-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t8-,9+/m0/s1 INCHIAUX=XUJRDUVLDOMGNL-DTWKUNHWSA-N PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301155 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301155 SCANS=14956 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016301157 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301157 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301157 SCANS=14957 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016301159 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301159 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301159 SCANS=14958 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016301161 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36+,38-/m1/s1 INCHIAUX=ZXBDGIHUKOUKSQ-KAVYFVQBSA-N PUBMED=AP_191.mzML:scan:3734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301161 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301161 SCANS=14959 51.720459 1420.560059 55.055069 3156.48999 57.803841 1701.430054 58.052078 1639.060059 58.78043 1753.849976 69.070549 2287.73999 72.045227 20044.619141 95.086311 4405.810059 97.102013 2503.040039 109.101547 3234.939941 114.091812 3755.949951 128.107132 4345.25 142.123383 3329.02002 170.153336 2251.370117 243.993332 2056.050049 308.294647 117285.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016301163 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C[C@H](NC(=O)CC(C)O)C(=O)[O-])C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-7(16)5-10(17)15-9(13(21)22)6-11(18)14-8(12(19)20)3-4-23-2/h7-9,16H,3-6H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=NAYDJCHOMRVYBY-NPPUSCPJSA-M PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301163 SCANS=14960 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016301165 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-UTLUCORTSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301165 SCANS=14961 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016301167 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301167 SCANS=14962 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301169 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301169 SCANS=14963 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301171 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301171 SCANS=14964 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301173 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)19-14(9-20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/b10-3+/t13-,14+/m0/s1 INCHIAUX=RHOMKTQXGMAPDX-RACZDPBRSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301173 SCANS=14965 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016301175 PEPMASS=512.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-asparagine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C27H49N3O6/c1-2-3-4-11-15-21(31)16-12-9-7-5-6-8-10-13-18-24(32)29-25(33)20-22(28)26(34)30-19-14-17-23(30)27(35)36/h21-23,31H,2-20,28H2,1H3,(H,35,36)(H,29,32,33)/t21?,22-,23-/m0/s1 INCHIAUX=WOXIUMGIKXSRMM-KXNJDZORSA-N PUBMED=AP_191.mzML:scan:3269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301175 SCANS=14966 57.07085 2539.820068 71.086632 2597.959961 87.044823 5123.97998 89.060364 168854.8125 95.086128 1550.719971 107.070587 13815.410156 114.655579 1853.329956 130.08667 8645.509766 131.070618 3865.409912 133.08606 177725.875 154.084335 2252.969971 177.112137 52893.160156 187.905807 1988.01001 195.122696 2941.429932 221.139084 6552.709961 239.149078 11317.179688 283.174469 10658.80957 327.201202 69926.257812 421.326111 1959.459961 459.352783 2148.830078 512.37262 104446.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016301177 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)19-11(9-21)13(23)20-15(17)18-8-5-6-10(16)14(24)25/h10-11,21H,2-9,16H2,1H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t10-,11-/m0/s1 INCHIAUX=ULVICOBANHBOTL-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301177 SCANS=14967 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301179 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)42-37(34-35(2)3)39(44)41-36(4)40(45)46/h35-37H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=SGXRMCACFYVAAC-BCRBLDSWSA-N PUBMED=AP_191.mzML:scan:3734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301179 SCANS=14968 51.720459 1420.560059 55.055069 3156.48999 57.803841 1701.430054 58.052078 1639.060059 58.78043 1753.849976 69.070549 2287.73999 72.045227 20044.619141 95.086311 4405.810059 97.102013 2503.040039 109.101547 3234.939941 114.091812 3755.949951 128.107132 4345.25 142.123383 3329.02002 170.153336 2251.370117 243.993332 2056.050049 308.294647 117285.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016301181 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-N PUBMED=AP_191.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301181 SCANS=14969 54.726009 1253.390015 56.050381 10992.549805 76.022171 5688.600098 82.029266 4538.450195 83.902786 1320.089966 84.045029 123562.429688 84.08165 3549.929932 85.028976 4223.75 90.055473 1570.339966 90.203217 1637.300049 100.03949 5465.950195 102.055321 4590.399902 105.000893 3746.330078 112.076073 9116.080078 114.03756 4087.780029 122.027267 28046.349609 122.587967 1689.900024 123.056053 1539.439941 128.034271 6749.089844 128.070724 171808.203125 130.050034 40622.820312 132.011536 3735.02002 133.031281 2312.52002 142.032211 39497.789062 148.042648 11670.030273 148.060699 3367.5 156.06546 68592.59375 170.027191 4213.120117 174.07608 126861.460938 184.060455 2971.52002 187.053436 5361.930176 188.037552 41337.71875 195.021774 2046.48999 202.071167 27283.689453 213.033066 29123.730469 215.048416 6929.370117 231.043274 1886.969971 233.058731 8928.469727 241.02742 8314.849609 241.063644 9683.80957 248.422714 1563.369995 259.038513 6071.450195 259.0737 9035.55957 277.084717 2734.590088 282.121307 10557.209961 287.069 5546.819824 305.080505 11366.69043 343.303894 1723.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016301183 PEPMASS=512.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-proline_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C27H49N3O6/c1-2-3-4-11-15-21(31)16-12-9-7-5-6-8-10-13-18-25(33)30-19-14-17-23(30)26(34)29-24(32)20-22(28)27(35)36/h21-23,31H,2-20,28H2,1H3,(H,35,36)(H,29,32,34)/t21?,22-,23-/m0/s1 INCHIAUX=BYNISPKCIRXVOV-KXNJDZORSA-N PUBMED=AP_191.mzML:scan:3269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301183 SCANS=14970 57.07085 2539.820068 71.086632 2597.959961 87.044823 5123.97998 89.060364 168854.8125 95.086128 1550.719971 107.070587 13815.410156 114.655579 1853.329956 130.08667 8645.509766 131.070618 3865.409912 133.08606 177725.875 154.084335 2252.969971 177.112137 52893.160156 187.905807 1988.01001 195.122696 2941.429932 221.139084 6552.709961 239.149078 11317.179688 283.174469 10658.80957 327.201202 69926.257812 421.326111 1959.459961 459.352783 2148.830078 512.37262 104446.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016301185 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)13-8(5-20)11(17)14-10(7(3)15)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=RUKKNEVRQMSVOR-WEDXCCLWSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301185 SCANS=14971 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016301187 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)13-8(5-20)11(17)14-10(7(3)15)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=RUKKNEVRQMSVOR-WEDXCCLWSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301187 SCANS=14972 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016301189 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-threonine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)12(18)15-10(7(2)3)13(19)16-11(9(5)17)14(20)21/h6-7,9-11,17H,1-5H3,(H,15,18)(H,16,19)(H,20,21)/b8-6+/t9-,10+,11+/m1/s1 INCHIAUX=CNQHRJGFLLCSCY-MHVQYWQGSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301189 SCANS=14973 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301191 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=CYVRFMWBVLNUTE-AWAZDUCLSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301191 SCANS=14974 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016301193 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301193 SCANS=14975 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301195 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301195 SCANS=14976 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301197 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301197 SCANS=14977 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301199 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=LPCWMQNCQHIMFT-ZOCYIJKUSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301199 SCANS=14978 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016301201 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-9(2)7-12(18)15-10(5-6-22-3)13(19)16-11(8-17)14(20)21/h9-11,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=LPCWMQNCQHIMFT-ZOCYIJKUSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301201 SCANS=14979 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016301203 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301203 SCANS=14980 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016301205 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301205 SCANS=14981 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301207 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301207 SCANS=14982 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016301209 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=UAMVYLSMLKZPDR-ZJUUUORDSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301209 SCANS=14983 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016301211 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H20N4O5/c1-7(2)12(20)18-11(8(3)19)13(21)17-10(14(22)23)4-9-5-15-6-16-9/h5-6,8,10-11,19H,1,4H2,2-3H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t8-,10+,11+/m1/s1 INCHIAUX=DRFNKTAVFUXTOR-MIMYLULJSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301211 SCANS=14984 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016301213 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301213 SCANS=14985 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301215 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301215 SCANS=14986 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301217 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301217 SCANS=14987 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301219 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301219 SCANS=14988 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016301221 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301221 SCANS=14989 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301223 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301223 SCANS=14990 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016301225 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(10-20)17(23)24/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=HBXXMZIJGRKNHV-RGUNJIMZSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301225 SCANS=14991 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016301227 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-7(2)10(12(17)18)14-11(16)8(6-20)13-9(15)4-5-19-3/h7-8,10,20H,4-6H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=CKJBUXIFDJYYHM-WPRPVWTQSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301227 SCANS=14992 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016301230 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5S/c1-7(2)10(12(17)18)14-11(16)8(6-20)13-9(15)4-5-19-3/h7-8,10,20H,4-6H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=CKJBUXIFDJYYHM-WPRPVWTQSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301230 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301230 SCANS=14993 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016301232 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301232 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301232 SCANS=14994 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016301233 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301233 SCANS=14995 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016301235 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-histidine_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H24N4O5/c1-8(2)4-12(21)18-11(5-10-6-16-7-17-10)14(22)19-13(9(3)20)15(23)24/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9-,11+,13+/m1/s1 INCHIAUX=YBPSZASSACCTHY-CDMKHQONSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301235 SCANS=14996 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016301237 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)19-11(8-21)13(23)20-15(17)18-6-4-5-10(16)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9?,10-,11-/m0/s1 INCHIAUX=JDSFXXATVIDJIS-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301237 SCANS=14997 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301240 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(19)15-9(13(20)21)6-10(18)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=QOUVXJOWKDOIDB-VDXOJMHISA-N PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301240 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301240 SCANS=14998 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016301241 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-12(8-20)14(22)19-11(15(23)24)6-10-7-16-9-17-10/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=ZJSSUSSRYHJNNP-NWDGAFQWSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301241 SCANS=14999 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016301244 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-12(8-20)14(22)19-11(15(23)24)6-10-7-16-9-17-10/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=ZJSSUSSRYHJNNP-RYUDHWBXSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301244 SCANS=15000 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016301246 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301246 SCANS=15001 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301248 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301248 SCANS=15002 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301249 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301249 SCANS=15003 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301251 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)15-9(6-10(18)19)13(21)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=NBFKJSIICSSBFQ-VDXOJMHISA-N PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301251 SCANS=15004 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016301253 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-9(7-11(17)18)12(19)15-8(13(20)21)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/t8-,9-/m0/s1 INCHIAUX=IRHDMNFVCAKDEP-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301253 SCANS=15005 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016301255 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301255 SCANS=15006 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301258 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301258 SCANS=15007 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301260 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301260 SCANS=15008 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301262 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h2,6,8,10-11,19H,1,3-5,7H2,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=BJAXWYIGSLMRPV-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301262 SCANS=15009 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016301263 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-threonine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-5-6-7-10(18)15-11(8(2)3)13(19)16-12(9(4)17)14(20)21/h5,8-9,11-12,17H,1,6-7H2,2-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=UWBBMXSGOTXOBR-USWWRNFRSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301263 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301263 SCANS=15010 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301265 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)19-14(9-20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/b10-3+/t13-,14-/m0/s1 INCHIAUX=RHOMKTQXGMAPDX-POIIIUBBSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301265 SCANS=15011 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016301267 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_glycine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)14-11(8(2)15)12(19)13-7-10(17)18/h8,11,15H,3-7H2,1-2H3,(H,13,19)(H,14,16)(H,17,18)/t8-,11+/m1/s1 INCHIAUX=XDAXXAKPABPKCD-KCJUWKMLSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301267 SCANS=15012 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016301269 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)18-12(2)16(22)19-14(17(23)24)10-13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=RIUMDQHEGILAFO-JSGCOSHPSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301269 SCANS=15013 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016301271 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=XVHVCKXUWMOGEA-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301271 SCANS=15014 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016301273 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-threonine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-16(11(3)21)18(25)26/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=OSGYLNBINGMHEU-WPGHFRTFSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301273 SCANS=15015 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016301276 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-threonine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O6/c1-10(2)8-15(23)19-14(9-12-4-6-13(22)7-5-12)17(24)20-16(11(3)21)18(25)26/h4-7,10-11,14,16,21-22H,8-9H2,1-3H3,(H,19,23)(H,20,24)(H,25,26)/t11-,14+,16+/m1/s1 INCHIAUX=OSGYLNBINGMHEU-WPGHFRTFSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301276 SCANS=15016 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016301277 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-12(7-20)14(22)19-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12+/m0/s1 INCHIAUX=VCOSUBXSEUOXQS-CLGJWYQZSA-N PUBMED=AP_191.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301277 SCANS=15017 58.066002 3674.419922 59.639931 1315.170044 61.84948 1246.430054 69.070587 1690.300049 72.081596 1911.400024 74.006599 5521.450195 74.024467 2005.969971 74.523247 1301.050049 82.053436 1923.189941 83.060997 7020.040039 86.097168 8735.070312 93.045288 5415.129883 94.259583 1557.410034 95.06086 6972.959961 102.00135 2060.060059 102.055412 31267.359375 110.071671 276382.03125 112.087067 1464.099976 114.128082 4170.620117 116.071358 1957.459961 120.012131 1817.550049 130.086761 2531.459961 136.050583 11072.030273 136.075531 2752.300049 146.026855 7191.720215 148.006317 11569.419922 156.076828 295227.34375 158.117569 76521.140625 159.144409 1600.22998 164.000702 2407.830078 166.060959 5171.290039 177.998993 4240.859863 182.092453 25001.240234 185.843689 1619.560059 192.032486 6573.209961 208.096954 3485.98999 210.08725 2542.550049 223.15477 2425.26001 228.09726 1906.329956 249.134384 6174.899902 295.140076 4805.02002 295.176208 17145.380859 323.171326 5928.649902 341.181793 76079.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016301279 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H20N2O4/c1-4-6-11(17)15-12(9(2)3)13(18)16-8-5-7-10(16)14(19)20/h9-10,12H,5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=FBNULRQHIJLPDL-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301279 SCANS=15018 82.779243 1278.640015 90.977409 1717.47998 91.054733 4620.509766 112.110626 1142.420044 119.049362 5511.52002 121.065529 1922.380005 133.362152 1215.550049 135.067993 3773.98999 136.075882 15860.469727 146.061432 1632.109985 147.080795 2002.180054 151.773804 1297.0 162.054825 7459.790039 164.07193 2222.26001 164.107834 7463.180176 180.065155 2571.310059 208.096786 42517.359375 234.961411 4051.280029 281.171906 7278.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301281 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301281 SCANS=15019 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016301283 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301283 SCANS=15020 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016301285 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-4-7(2)10(17)13-8(6-14)11(18)12-5-9(15)16/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,17)(H,15,16)/t7?,8-/m1/s1 INCHIAUX=CPXQMDZRDVNNAZ-BRFYHDHCSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301285 SCANS=15021 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016301287 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14+/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-UONOGXRCSA-N PUBMED=AP_191.mzML:scan:897 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301287 SCANS=15022 50.114849 1289.800049 51.753571 1147.609985 58.477459 1329.069946 75.385887 1465.689941 75.446877 1354.949951 84.045036 4927.339844 88.431137 1601.339966 91.054871 2351.530029 92.554291 1680.660034 93.070412 2359.459961 102.055481 2896.600098 103.054581 5692.950195 104.315338 1572.790039 105.070374 3181.51001 119.073059 7667.049805 120.081047 103156.960938 126.00148 1472.189941 128.070755 5787.72998 130.050354 3618.98999 131.085861 3711.590088 146.059998 16576.539062 148.060272 5731.379883 148.112045 32312.560547 156.065353 4024.830078 164.070312 5119.600098 174.076263 5710.470215 192.101822 146760.765625 196.875397 1617.069946 220.09552 2036.680054 222.039917 1472.609985 231.771271 1510.569946 241.914459 1442.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301289 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-2-3-4-7-12(22)19-11(9-21)13(23)20-10(14(24)25)6-5-8-18-15(16)17/h10-11,21H,2-9H2,1H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t10-,11-/m0/s1 INCHIAUX=RTNCGJIWGNGPGR-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301289 SCANS=15023 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301291 PEPMASS=323.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(2)7-14(20)17-9-15(21)18-13(16(22)23)8-11-3-5-12(19)6-4-11/h3-6,10,13,19H,7-9H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t13-/m0/s1 INCHIAUX=HSNRNEQMAKYNFD-ZDUSSCGKSA-N PUBMED=AP_191.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301291 SCANS=15024 54.347931 1057.72998 55.628971 1134.589966 64.112038 1174.540039 66.690536 1261.099976 66.90966 1271.650024 82.82592 1575.420044 84.332512 1668.699951 86.060593 2575.879883 87.044731 1728.530029 92.552948 1811.810059 101.780327 1398.48999 103.054626 2956.709961 104.071068 9755.299805 114.197151 1661.410034 119.072731 3161.030029 120.081047 40309.410156 146.059952 5981.709961 148.112061 13093.009766 164.071533 1991.829956 192.101822 66783.382812 224.977539 1460.079956 231.948166 1602.040039 235.740402 1594.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016301293 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-3-11(2)15(21)18-13(16(22)17-10-14(19)20)9-12-7-5-4-6-8-12/h3-8,13H,9-10H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)/b11-3+/t13-/m0/s1 INCHIAUX=MUPHGNVXFWPXAO-TWXILYBASA-N PUBMED=AP_191.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301293 SCANS=15025 56.41428 1340.560059 60.595871 1461.859985 78.977142 1323.98999 87.174408 1340.079956 90.977249 3873.669922 130.056793 1340.420044 130.065414 6172.870117 132.080887 23394.480469 143.072845 2636.689941 144.080704 3273.409912 155.038956 1282.97998 157.076035 2720.280029 158.083771 6091.160156 159.091705 27224.730469 160.075577 2039.819946 170.060013 4554.779785 174.091431 5813.299805 185.070969 43456.640625 202.073486 2191.669922 203.081223 11974.580078 216.101379 10735.139648 231.112656 85262.710938 259.108093 10210.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016301295 PEPMASS=351.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-methionine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-22-5-3-10(16)14-9(7-11(17)18)12(19)15-8(13(20)21)4-6-23-2/h8-9H,3-7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)(H,20,21)/p-1/t8-,9-/m0/s1 INCHIAUX=IRHDMNFVCAKDEP-IUCAKERBSA-M PUBMED=AP_191.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301295 SCANS=15026 54.331799 1258.699951 56.05024 3132.290039 61.008942 1724.540039 61.011551 21319.25 64.464912 1254.069946 65.501122 1394.829956 66.636223 1775.209961 67.186028 1473.800049 71.613609 1661.48999 84.045052 8444.240234 86.09729 1484.689941 90.976509 1494.160034 102.05545 2318.25 104.053223 3887.870117 121.992737 1367.26001 128.070755 46629.039062 130.049973 6662.200195 135.235489 1774.72998 148.060455 6519.830078 150.058884 1898.579956 156.065796 2716.459961 158.026535 3015.189941 161.731201 1415.060059 168.065674 2370.52002 173.091965 1590.77002 174.075745 3007.350098 176.074051 72418.351562 202.071014 1676.319946 204.068237 2856.139893 213.068649 2091.889893 216.06929 2997.800049 282.244598 1639.170044 303.117645 2719.27002 348.182343 1543.75 END IONS BEGIN IONS TITLE=CCMSLIB00016301297 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-phenylalanine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-11(2)8-15(21)18-14(10-20)16(22)19-13(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=DSQDBPSHKDGPFT-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301297 SCANS=15027 53.610661 1119.890015 55.055099 3581.199951 72.081596 6869.890137 72.730652 1238.300049 93.214043 1393.949951 98.060387 8257.700195 100.112503 5152.810059 116.070908 34237.820312 120.080971 16564.160156 135.220383 1336.359985 144.101898 109871.242188 166.08609 4979.830078 172.09697 2555.47998 185.750107 1364.459961 229.60907 1763.26001 281.059357 1473.719971 333.45813 1612.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301299 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-SCVCMEIPSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301299 SCANS=15028 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016301302 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)7-11(18)15-10(5-6-22-4)13(19)16-12(9(3)17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=PEBWYFOKDHDQEE-SCVCMEIPSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301302 SCANS=15029 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016301304 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:3132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301304 SCANS=15030 50.961601 946.109985 89.038948 1670.420044 98.06031 1593.329956 99.044662 7148.779785 116.049728 1968.060059 116.070892 4946.680176 118.064613 1711.920044 119.105728 1569.189941 144.04454 30014.390625 162.055038 5390.97998 188.034225 136839.046875 216.065567 97091.601562 234.075989 26227.300781 299.124054 1588.709961 336.826813 1747.48999 349.196503 2074.199951 349.23642 5113.990234 349.312988 4796.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016301306 PEPMASS=343.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-leucine (known isomers: 9; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-8(2)6-9(13(18)19)15-12(17)10(7-21)14-11(16)4-5-20-3/h8-10,21H,4-7H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1 INCHIAUX=UYWOMFHSWWANQF-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301306 SCANS=15031 62.980129 1236.25 65.044518 1228.51001 79.350197 1335.890015 108.650398 1622.930054 120.969002 1505.900024 141.097946 1551.73999 143.546265 1221.939941 154.07605 1581.939941 156.876266 1792.170044 193.847473 1431.75 244.061203 54589.78125 278.091431 3177.439941 343.129395 66244.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016301308 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C14H20N4O5/c1-7(2)11(18-12(20)8(3)19)13(21)17-10(14(22)23)4-9-5-15-6-16-9/h5-7,10-11H,4H2,1-3H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NQIHQPNOQDUAQE-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301308 SCANS=15032 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016301310 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=RXAYUNVPODXIGI-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301310 SCANS=15033 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016301312 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-glutamate (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-9(6-16)12(20)15-8(13(21)22)3-4-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/t8-,9+/m0/s1 INCHIAUX=YIVCFCJSSQXDDW-DTWKUNHWSA-L PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301312 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301312 SCANS=15034 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016301314 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301314 SCANS=15035 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016301315 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C)C(=N)N INCHI=InChI=1S/C15H29N5O5/c1-8(2)12(14(24)25)19-13(23)10(16)5-4-6-20(15(17)18)11(22)7-9(3)21/h8-10,12,21H,4-7,16H2,1-3H3,(H3,17,18)(H,19,23)(H,24,25)/t9?,10-,12-/m0/s1 INCHIAUX=RBSWQCDPTFRQSH-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301315 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301315 SCANS=15036 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301317 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301317 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301317 SCANS=15037 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301319 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301319 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301319 SCANS=15038 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301321 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301321 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301321 SCANS=15039 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301323 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301323 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301323 SCANS=15040 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301325 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301325 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301325 SCANS=15041 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301327 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301327 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301327 SCANS=15042 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301329 PEPMASS=369.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-cysteine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H24N2O5S/c1-10(2)7-15(21)18-13(8-11-3-5-12(20)6-4-11)16(22)19-14(9-25)17(23)24/h3-6,10,13-14,20,25H,7-9H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=HFMGVZMDCKPFCU-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301329 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301329 SCANS=15043 51.86364 1429.130005 56.0504 3749.800049 58.156422 1475.25 60.19936 1303.430054 61.01149 9973.099609 63.341961 1194.02002 83.005676 1512.189941 91.054863 2324.899902 93.070427 4114.939941 103.054413 11413.919922 104.05323 14185.820312 105.07029 4669.220215 114.110443 1505.790039 119.073067 11467.910156 120.081039 164396.796875 128.070465 10883.209961 131.085693 8906.959961 133.031967 3690.719971 136.023254 1452.609985 146.06015 20910.439453 148.11203 57509.839844 150.058762 8841.280273 164.07045 10882.129883 176.074097 25624.339844 192.101791 255377.921875 220.096649 4665.930176 294.010071 1899.290039 305.03891 1620.359985 315.16095 1613.969971 321.143982 3029.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016301331 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-10(18)15-9(4-5-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=NNEKMVQMHQBABC-PTRXPTGYSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301331 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301331 SCANS=15044 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016301333 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)19-10(5-4-6-18-15(16)17)13(23)20-11(8-21)14(24)25/h9-11,21H,3-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=JVJKYMNKBBZMQG-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301333 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301333 SCANS=15045 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301335 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301335 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301335 SCANS=15046 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016301337 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m1/s1 INCHIAUX=CYVRFMWBVLNUTE-CFUOYWMPSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301337 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301337 SCANS=15047 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016301339 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-4-6(2)9(15)13-8(5-14)10(16)12-7(3)11(17)18/h4,7-8,14H,5H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/b6-4+/t7-,8+/m0/s1 INCHIAUX=XBECSKKFRLPAQU-VJYOWIMYSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301339 SCANS=15048 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301341 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QBZZVYAZSA-N PUBMED=AP_191.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301341 SCANS=15049 52.672249 1392.98999 55.74995 1384.400024 59.62339 1617.329956 70.06591 51468.460938 98.096878 28669.189453 114.05529 20625.289062 120.362923 1435.630005 130.065292 39764.570312 142.086304 385535.0 146.059906 6355.189941 152.407379 1498.800049 159.091614 5265.939941 170.059753 5669.459961 170.081055 18903.070312 183.524826 1841.670044 185.070969 21130.710938 188.070435 9347.860352 190.600021 1677.0 231.111984 2267.77002 282.123596 21466.150391 289.088257 2604.899902 307.097321 2233.899902 310.119629 3721.76001 310.154938 12864.080078 328.16571 24941.130859 356.158386 2108.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016301343 PEPMASS=347.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-histidine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H22N4O4/c1-2-3-4-7-15(22)20-13(9-12-10-18-11-19-12)16(23)21-8-5-6-14(21)17(24)25/h1,10-11,13-14H,3-9H2,(H,18,19)(H,20,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=QQAVKGQQGDDGCW-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301343 SCANS=15050 58.066002 1749.800049 72.081459 2747.939941 76.188797 1347.959961 83.061043 6161.819824 84.081573 12372.589844 91.054802 23660.849609 95.060944 112020.523438 102.055267 7704.720215 107.049957 2344.22998 112.087334 252331.96875 112.112488 27628.439453 113.071198 4096.970215 116.071053 4605.149902 117.074059 2225.969971 118.065208 2439.899902 119.049454 27865.910156 119.08596 1965.670044 121.06517 8131.25 122.071579 40092.871094 123.091858 2052.889893 128.975891 1458.839966 129.138672 9740.900391 130.08609 8070.859863 135.067871 14401.910156 136.075775 77571.023438 138.066391 6875.490234 144.080795 21694.320312 144.101837 6036.060059 145.105789 3975.629883 147.080795 4963.259766 151.754578 1643.5 155.117966 6464.77002 162.054886 30051.960938 164.10704 26368.189453 164.119232 2593.070068 175.118729 2369.649902 175.388428 1540.569946 180.065857 4240.120117 184.107697 2459.699951 194.079773 9687.820312 199.107437 3310.52002 200.585907 1543.579956 201.160355 1852.839966 208.096786 76407.320312 215.132706 1823.660034 221.535583 1717.02002 222.111557 2556.620117 230.128464 2403.090088 230.203812 1708.51001 255.05658 1938.800049 273.182648 3144.48999 284.197296 5463.089844 291.312042 1671.560059 292.658997 1907.469971 301.129883 39773.441406 329.160828 7718.259766 330.239838 7981.359863 347.171448 149747.84375 347.210815 8860.629883 347.264099 66017.453125 363.921722 1626.579956 364.25943 1843.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016301345 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-N PUBMED=AP_191.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301345 SCANS=15051 54.726009 1253.390015 56.050381 10992.549805 76.022171 5688.600098 82.029266 4538.450195 83.902786 1320.089966 84.045029 123562.429688 84.08165 3549.929932 85.028976 4223.75 90.055473 1570.339966 90.203217 1637.300049 100.03949 5465.950195 102.055321 4590.399902 105.000893 3746.330078 112.076073 9116.080078 114.03756 4087.780029 122.027267 28046.349609 122.587967 1689.900024 123.056053 1539.439941 128.034271 6749.089844 128.070724 171808.203125 130.050034 40622.820312 132.011536 3735.02002 133.031281 2312.52002 142.032211 39497.789062 148.042648 11670.030273 148.060699 3367.5 156.06546 68592.59375 170.027191 4213.120117 174.07608 126861.460938 184.060455 2971.52002 187.053436 5361.930176 188.037552 41337.71875 195.021774 2046.48999 202.071167 27283.689453 213.033066 29123.730469 215.048416 6929.370117 231.043274 1886.969971 233.058731 8928.469727 241.02742 8314.849609 241.063644 9683.80957 248.422714 1563.369995 259.038513 6071.450195 259.0737 9035.55957 277.084717 2734.590088 282.121307 10557.209961 287.069 5546.819824 305.080505 11366.69043 343.303894 1723.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016301347 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_glycine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-7(2)4-9(15)13-8(6-14)11(18)12-5-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m1/s1 INCHIAUX=VMYZFKIQDYFBJF-BRFYHDHCSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301347 SCANS=15052 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016301349 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h4-5,7-8,14H,3,6H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/b5-4+/t7-,8+/m0/s1 INCHIAUX=RDLGBKKCPUTDDN-ODAVYXMRSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301349 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301349 SCANS=15053 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301351 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(12(17)18)14-11(16)8(3)13-9(15)5-6-19-4/h7-8,10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=DNEPIUPIRIVNQN-WPRPVWTQSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301351 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301351 SCANS=15054 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016301353 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-proline (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-9(2)12(15-11(17)6-8-21-3)13(18)16-7-4-5-10(16)14(19)20/h9-10,12H,4-8H2,1-3H3,(H,15,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=OBTOROANTCXRQR-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301353 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301353 SCANS=15055 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301355 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301355 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301355 SCANS=15056 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301357 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301357 SCANS=15057 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301359 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301359 SCANS=15058 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301361 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-YUIIUQSRSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301361 SCANS=15059 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016301364 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-11(2)8-16(23)19-15(10-21)17(24)20-14(18(25)26)9-12-4-6-13(22)7-5-12/h4-7,11,14-15,21-22H,3,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t11?,14-,15+/m0/s1 INCHIAUX=CFOPKMSJLMXBLB-YUIIUQSRSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301364 SCANS=15060 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016301365 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-2-3-4-5-9(15)12-6-10(16)13-8(7-14)11(17)18/h8,14H,2-7H2,1H3,(H,12,15)(H,13,16)(H,17,18)/t8-/m0/s1 INCHIAUX=BQFUXAWJSDFRJS-QMMMGPOBSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301365 SCANS=15061 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016301367 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(6-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t7?,8-,9+,12+/m1/s1 INCHIAUX=SPDWKSMUFKRETE-CDLSRNGISA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301367 SCANS=15062 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016301369 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12+/m1/s1 INCHIAUX=LNGYVOHLILPFCO-PWSUYJOCSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301369 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301369 SCANS=15063 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016301371 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5S/c1-9(2)12(14(19)20)16-13(18)10(6-8-22-4)15-11(17)5-7-21-3/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12+/m1/s1 INCHIAUX=LNGYVOHLILPFCO-PWSUYJOCSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301371 SCANS=15064 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016301373 PEPMASS=247.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(11-8(13)4-5-17-3)9(14)12-7(2)10(15)16/h6-7H,4-5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t6-,7-/m0/s1 INCHIAUX=OUOKXABEIKUXPR-BQBZGAKWSA-N PUBMED=AP_191.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301373 SCANS=15065 54.468971 1017.77002 54.810699 1110.640015 55.036839 1085.25 56.050381 1198.630005 57.247398 1134.180054 64.027023 1120.359985 65.240753 1402.140015 71.496223 1298.130005 80.16317 1114.109985 84.045036 14099.759766 84.081459 3040.659912 112.076149 3946.139893 128.070801 12854.30957 129.102509 10401.05957 130.049927 4020.100098 155.08139 32639.970703 155.093338 2352.73999 156.065323 4534.970215 158.081238 1686.140015 173.087906 1438.119995 174.076675 1912.709961 201.086594 6388.200195 201.123322 57115.789062 202.071136 2015.660034 229.118973 1452.73999 232.276352 1554.609985 247.12941 3616.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016301375 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14+/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-CTVYXODSSA-N PUBMED=AP_191.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301375 SCANS=15066 65.998711 1423.569946 70.065964 109754.28125 95.635689 1605.869995 98.096939 59297.449219 101.133202 1464.599976 103.054321 1650.310059 103.538269 1666.069946 103.545799 1537.73999 107.447441 1398.5 114.047592 2236.530029 114.055367 33988.5 116.070992 30933.789062 119.073029 1950.400024 120.081062 33421.75 120.309212 1854.219971 128.049652 3738.830078 142.086349 844591.8125 146.060059 41224.25 148.112305 9644.929688 164.070251 2941.97998 170.081131 72714.851562 192.101883 39556.390625 215.117844 45655.230469 243.112793 69490.289062 271.108307 5245.919922 289.121216 3566.290039 289.153137 15926.540039 335.159454 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016301377 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)12-7(2)10(16)13-8(6-14)11(17)18/h3,7-8,14H,1,4-6H2,2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=AMOXMCUERFISKZ-YUMQZZPRSA-N PUBMED=AP_191.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301377 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301377 SCANS=15067 57.246429 1022.98999 64.683853 1170.709961 70.065887 8027.5 73.076813 1136.719971 76.750259 1069.609985 98.096916 4091.679932 108.96212 1588.449951 114.055107 2352.340088 116.070503 1440.310059 119.31308 1170.23999 131.063858 1640.900024 139.086426 5450.120117 142.086334 61790.5 167.081696 6668.600098 170.080826 6328.299805 177.069168 4692.649902 213.086121 1582.939941 213.123657 1480.880005 259.108551 2620.709961 259.132111 1690.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301379 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-10(20)3-8-15(22)18-11(2)16(23)19-14(17(24)25)9-12-4-6-13(21)7-5-12/h4-7,11,14,21H,3,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t11-,14-/m0/s1 INCHIAUX=ZSVVDSAXOCBSDL-FZMZJTMJSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301379 SCANS=15068 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016301381 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301381 SCANS=15069 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016301383 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301383 SCANS=15070 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016301385 PEPMASS=261.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-3-7(2)4-9(15)12-5-10(16)13-8(6-14)11(17)18/h7-8,14H,3-6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=RGYANLDCDSTXOG-MQWKRIRWSA-N PUBMED=AP_191.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301385 SCANS=15071 53.188148 1080.439941 65.105408 1100.530029 69.070633 8170.899902 70.119164 1095.839966 70.783577 1002.73999 74.0243 5882.47998 74.851387 1152.97998 81.10952 1291.640015 86.097214 6863.470215 87.081383 1621.5 87.426392 1208.780029 92.553886 1863.859985 102.055344 29818.359375 112.076073 4535.709961 114.127998 5744.02002 129.102295 2465.159912 130.086319 22017.640625 143.364563 1476.290039 158.117569 186316.3125 186.111862 3177.76001 215.138947 3917.879883 261.142242 1407.540039 END IONS BEGIN IONS TITLE=CCMSLIB00016301387 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)19-14(16(22)18-11(3)17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=RSMZCWSOPGXLOZ-FZMZJTMJSA-N PUBMED=AP_191.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301387 SCANS=15072 53.378429 1058.300049 53.932652 1163.119995 54.190651 1356.800049 58.944939 1087.170044 59.426418 1239.819946 60.103939 1385.609985 67.042183 1237.810059 74.035088 1255.73999 83.097893 1611.780029 84.48555 1299.569946 88.275223 1184.069946 90.563667 1282.550049 100.076271 7634.77002 101.05999 2334.610107 103.054604 1756.060059 118.086456 14569.580078 119.073189 3498.639893 120.080917 37395.808594 135.607483 1586.890015 140.123444 1439.089966 146.060013 3846.830078 148.111877 12607.580078 164.070435 3187.060059 189.998688 1527.430054 192.101868 59702.519531 308.781708 1596.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016301389 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)19-14(16(22)18-11(3)17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=RSMZCWSOPGXLOZ-FZMZJTMJSA-N PUBMED=AP_191.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301389 SCANS=15073 53.193161 1294.829956 55.22694 1181.859985 57.556171 1419.839966 64.526772 1500.400024 72.081573 9773.099609 90.051743 1431.75 91.054733 1854.699951 93.070358 3507.620117 94.956093 1418.530029 103.054604 9670.75 105.070099 2914.649902 110.004189 1456.77002 118.08622 3181.360107 119.073547 7821.120117 120.081009 116589.023438 128.130188 1602.390015 131.085556 6398.27002 146.059998 16671.140625 148.112076 38871.460938 151.355774 1660.030029 164.070663 6152.589844 192.101807 214186.609375 220.097122 8619.620117 225.440948 1722.339966 232.914352 1848.880005 245.128891 2514.77002 260.953125 1722.400024 292.470978 1584.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016301391 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-alanine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)19-14(16(22)18-11(3)17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=RSMZCWSOPGXLOZ-FZMZJTMJSA-N PUBMED=AP_191.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301391 SCANS=15074 53.610661 1119.890015 55.055099 3581.199951 72.081596 6869.890137 72.730652 1238.300049 93.214043 1393.949951 98.060387 8257.700195 100.112503 5152.810059 116.070908 34237.820312 120.080971 16564.160156 135.220383 1336.359985 144.101898 109871.242188 166.08609 4979.830078 172.09697 2555.47998 185.750107 1364.459961 229.60907 1763.26001 281.059357 1473.719971 333.45813 1612.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301393 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301393 SCANS=15075 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301395 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301395 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301395 SCANS=15076 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301397 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301397 SCANS=15077 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301399 PEPMASS=343.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-cysteine (known isomers: 9; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-4-8(2)11(15-10(16)5-6-20-3)12(17)14-9(7-21)13(18)19/h8-9,11,21H,4-7H2,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-,11-/m0/s1 INCHIAUX=NZKPPTVMYLMPGV-QXEWZRGKSA-N PUBMED=AP_191.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301399 SCANS=15078 62.980129 1236.25 65.044518 1228.51001 79.350197 1335.890015 108.650398 1622.930054 120.969002 1505.900024 141.097946 1551.73999 143.546265 1221.939941 154.07605 1581.939941 156.876266 1792.170044 193.847473 1431.75 244.061203 54589.78125 278.091431 3177.439941 343.129395 66244.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016301401 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-UMNHJUIQSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301401 SCANS=15079 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016301403 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-UMNHJUIQSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301403 SCANS=15080 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301405 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-isoleucine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-UMNHJUIQSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301405 SCANS=15081 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016301407 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-2-3-4-12(20)17-11(7-19)13(21)18-10(14(22)23)5-9-6-15-8-16-9/h3-4,6,8,10-11,19H,2,5,7H2,1H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/b4-3+/t10-,11-/m0/s1 INCHIAUX=JTPJWNSMAJVYCL-SEUFLZDSSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301407 SCANS=15082 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016301409 PEPMASS=351.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LHZOEEZGQCPVFP-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301409 SCANS=15083 53.58419 1283.880005 54.113899 1152.459961 58.03249 1206.380005 62.371841 1227.569946 70.065933 23577.679688 77.761597 1644.680054 90.356453 1307.599976 98.097023 12501.469727 114.055473 7822.339844 128.071014 2954.51001 142.08638 161202.53125 148.041779 1649.680054 162.054901 11819.790039 170.081421 14595.240234 231.112732 7094.330078 241.153946 2311.610107 259.107086 11424.269531 302.519287 1695.670044 305.148865 3778.429932 355.510803 1686.300049 356.134491 1667.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016301411 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-threonine (known isomers: 25; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(18)16-6-4-5-10(16)13(19)15-12(9(3)17)14(20)21/h8-10,12,17H,4-7H2,1-3H3,(H,15,19)(H,20,21)/t9-,10+,12+/m1/s1 INCHIAUX=HHKHMZLRUMFQKJ-SCVCMEIPSA-N PUBMED=AP_191.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301411 SCANS=15084 53.22702 1148.98999 59.134651 1137.030029 62.124969 1235.880005 69.070877 3087.320068 70.065941 9059.290039 74.024513 3362.76001 80.638229 1334.0 86.097321 2732.290039 101.571404 1260.219971 102.055359 11818.910156 113.048119 1680.099976 116.070892 43120.589844 116.07856 2518.600098 124.092117 1344.619995 130.086411 11956.019531 142.086182 9373.900391 154.967026 1359.52002 158.117554 74260.65625 165.817444 1396.609985 177.344254 1770.290039 229.737854 1869.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301413 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-alanine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)14-10(8(4)15)11(17)13-7(3)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=VUKDFZTYCQWUPG-XKSSXDPKSA-N PUBMED=AP_191.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301413 SCANS=15085 50.95435 1026.829956 51.356579 1105.51001 52.537189 1054.47998 59.913971 1113.97998 63.44598 1222.52002 64.711281 1187.099976 64.868843 1140.609985 68.123367 1113.719971 69.070869 6481.620117 72.081596 1414.859985 74.024399 4718.669922 75.343903 1076.060059 86.097122 8579.570312 88.837982 1159.26001 90.055153 1858.030029 91.311943 1182.040039 92.548042 1839.910034 102.049019 2237.560059 102.05545 28838.75 103.009827 1156.25 104.440559 1221.199951 104.764153 1272.890015 112.075989 4844.720215 114.128181 4819.439941 116.070702 5195.439941 126.240303 1359.400024 130.086426 21264.570312 132.011871 1842.630005 144.101776 5538.680176 158.117569 188730.8125 186.112457 6164.959961 236.386719 1408.140015 275.104553 2262.590088 288.249542 1469.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016301415 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(16-10(18)6-8(3)17)13(21)15-9(14(22)23)4-5-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-2/t8?,9-,12-/m0/s1 INCHIAUX=QXPXXKAHTLPPDZ-XSSOSWMYSA-L PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301415 SCANS=15086 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016301417 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartate_L-threonine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(5-10(18)19)12(20)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t7-,8+,11+/m1/s1 INCHIAUX=BAGVQLCKVUQJCJ-FYBVGQRMSA-M PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301417 SCANS=15087 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016301419 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=UAMVYLSMLKZPDR-UWVGGRQHSA-N PUBMED=AP_191.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301419 SCANS=15088 56.006489 1477.219971 61.011662 10347.830078 61.66135 1558.859985 65.506844 1242.890015 70.065933 45224.058594 82.029411 1408.530029 87.983131 1626.400024 96.081177 1568.290039 98.096901 27521.349609 104.053253 2991.040039 110.807159 1689.719971 114.055321 20137.009766 116.070602 4280.509766 122.944962 1396.369995 128.070694 2778.179932 139.788742 1313.969971 142.086349 411583.6875 142.747055 1739.380005 151.086563 10002.040039 153.815125 1603.089966 167.082535 1849.709961 169.061279 2295.02002 170.08107 44638.898438 176.074387 2580.929932 179.081512 20004.650391 197.092163 9296.280273 225.086945 17739.320312 225.122635 1893.969971 227.08493 15047.719727 255.079956 3320.100098 271.128204 2112.590088 272.255981 1757.400024 273.127228 8457.740234 319.12619 2134.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016301421 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(18(24)25)20-17(23)14(19-15(22)8-9-26-3)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=PPTQKSVGTQZFLA-HOCLYGCPSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301421 SCANS=15089 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016301423 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O6/c1-11(2)16(18(24)25)20-17(23)14(19-15(22)8-9-26-3)10-12-4-6-13(21)7-5-12/h4-7,11,14,16,21H,8-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t14-,16-/m0/s1 INCHIAUX=PPTQKSVGTQZFLA-HOCLYGCPSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301423 SCANS=15090 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016301425 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)15-9(5-6-11(18)19)13(21)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=LICYSENNCACVDG-AGROOBSYSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301425 SCANS=15091 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016301427 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=JINVPVVZLAKZFM-NHCYSSNCSA-N PUBMED=AP_191.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301427 SCANS=15092 55.054951 3545.01001 58.065842 2464.209961 62.02433 1897.939941 69.070709 15217.150391 69.941681 1244.089966 70.066139 1447.599976 72.078087 1963.51001 72.081551 22389.259766 73.233856 1443.75 73.90786 1415.300049 74.024483 11035.080078 74.36042 1531.76001 78.899963 1201.579956 86.092239 2445.669922 86.097107 31494.240234 88.040047 2732.199951 98.060333 10999.69043 100.112427 6048.25 102.055382 58949.53125 112.076248 9098.589844 114.127831 7661.109863 116.070969 47184.160156 118.086617 3084.97998 130.086441 46779.019531 130.606781 1487.829956 132.102051 2925.370117 132.324524 1849.48999 132.50618 1350.73999 138.643982 1384.47998 140.252228 1299.660034 144.10199 180320.234375 158.117599 395818.125 160.517532 1566.459961 172.097061 9487.320312 186.112244 20737.150391 195.728226 1716.859985 201.171951 1596.170044 211.144409 3326.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016301429 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=JINVPVVZLAKZFM-NHCYSSNCSA-N PUBMED=AP_191.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301429 SCANS=15093 66.392761 1408.23999 67.67408 1056.459961 72.081703 6838.47998 72.849541 1194.630005 79.331123 1321.599976 86.096817 5231.850098 98.06041 2804.300049 100.112251 2269.969971 102.055489 10678.219727 108.317627 1380.780029 116.0709 11947.230469 132.076889 1632.709961 140.282379 1608.180054 144.102036 45972.359375 158.117584 42931.878906 172.096695 2869.790039 179.237228 1569.02002 186.112808 3576.98999 211.038376 1285.51001 217.467255 1301.310059 239.5793 1387.319946 281.450745 1642.02002 320.058014 1596.719971 END IONS BEGIN IONS TITLE=CCMSLIB00016301431 PEPMASS=325.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-serine (known isomers: 19; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=JINVPVVZLAKZFM-NHCYSSNCSA-N PUBMED=AP_191.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301431 SCANS=15094 56.100262 1052.900024 62.813141 1084.410034 63.986141 1109.920044 67.310204 1334.030029 81.063797 1336.060059 90.69043 1205.76001 94.930817 1196.030029 100.621933 1258.630005 112.744698 1336.26001 118.058861 1322.589966 141.47934 1490.109985 181.995331 1388.079956 212.088638 7561.069824 226.104935 14981.679688 325.172821 40591.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016301433 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)16-9-14(20)17-12(15(21)22)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t12-/m0/s1 INCHIAUX=BJPVQCLXAVQFKE-LBPRGKRZSA-N PUBMED=AP_191.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301433 SCANS=15095 61.011429 5098.459961 71.428368 1391.47998 77.57299 1215.599976 79.376152 1403.0 93.070267 1979.339966 103.054626 4809.240234 105.070183 2001.73999 110.604179 1316.209961 116.033981 1434.23999 117.098572 1333.900024 119.07325 5886.22998 120.081047 86716.453125 128.07077 9313.919922 131.085785 2712.709961 132.065552 2005.939941 146.06012 13135.450195 148.112015 28815.160156 164.070587 4479.75 176.07399 15268.879883 192.101807 116903.210938 196.726807 1579.890015 281.138367 1845.23999 283.798584 1568.540039 307.129272 9210.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016301435 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(16-11(18)7-9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=LPFURUSZEYHWNT-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301435 SCANS=15096 54.242641 1453.119995 56.05022 6886.080078 58.065769 2190.030029 61.011532 59922.308594 66.01004 1305.949951 68.881981 1598.97998 70.63797 1492.26001 71.558662 1317.869995 72.081596 2107.540039 82.066193 1508.420044 84.081337 1644.160034 86.097061 28591.480469 91.291924 1512.660034 92.543404 1423.439941 93.576637 1509.709961 95.353027 1372.880005 96.569313 1409.569946 100.03978 2166.889893 102.055458 33119.359375 103.683197 1540.839966 104.053299 15125.509766 113.020737 1511.099976 114.127876 3523.030029 116.070877 4799.279785 116.12851 1560.689941 117.85994 1547.27002 123.132401 1698.699951 128.07074 92043.273438 130.03186 3406.209961 132.102219 5037.950195 133.032104 2516.639893 146.081161 7332.72998 150.058395 7160.910156 158.027084 3952.040039 158.117599 152598.78125 176.073975 187277.40625 186.112808 3594.790039 204.069305 11193.5 241.154495 4187.22998 243.113968 2449.860107 256.499664 1613.680054 287.160156 10541.230469 315.78537 1754.26001 349.152344 1739.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016301437 PEPMASS=335.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-8(2)12(16-11(18)7-9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=LPFURUSZEYHWNT-CIZBPJNJSA-N PUBMED=AP_191.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301437 SCANS=15097 56.50523 1270.75 58.178108 1375.099976 61.01165 9036.75 69.070534 3052.889893 69.319702 1254.099976 86.097054 6187.779785 93.191307 1485.790039 102.055473 11145.169922 102.854897 1439.0 104.053131 2770.830078 112.075691 2005.339966 114.250816 1385.52002 122.107697 1542.589966 127.835121 1320.689941 128.070877 12357.240234 130.086304 7750.140137 142.086456 3547.610107 150.058594 4159.569824 158.117538 72936.070312 176.074112 24461.0 177.221329 1551.02002 186.112686 2640.649902 194.473557 1361.069946 227.888397 1434.709961 245.950272 1491.01001 287.159607 1755.540039 326.080841 1587.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016301440 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)17-11-15(20)18-13(16(21)22)10-12-7-5-4-6-8-12/h3-9,13H,2,10-11H2,1H3,(H,17,19)(H,18,20)(H,21,22)/b9-3+/t13-/m0/s1 INCHIAUX=AHFVIAMNPOWQQC-FOWFJEMPSA-N PUBMED=AP_191.mzML:scan:2361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301440 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301440 SCANS=15098 56.41428 1340.560059 60.595871 1461.859985 78.977142 1323.98999 87.174408 1340.079956 90.977249 3873.669922 130.056793 1340.420044 130.065414 6172.870117 132.080887 23394.480469 143.072845 2636.689941 144.080704 3273.409912 155.038956 1282.97998 157.076035 2720.280029 158.083771 6091.160156 159.091705 27224.730469 160.075577 2039.819946 170.060013 4554.779785 174.091431 5813.299805 185.070969 43456.640625 202.073486 2191.669922 203.081223 11974.580078 216.101379 10735.139648 231.112656 85262.710938 259.108093 10210.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016301441 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-9(2)7-12(22)19-11(8-21)13(23)20-10(14(24)25)5-4-6-18-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)(H4,16,17,18)/t9?,10-,11-/m0/s1 INCHIAUX=WZXDAHYTBZWTIJ-DVRYWGNFSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301441 SCANS=15099 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301443 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=AIPNZTFXTDZEHB-ONGXEEELSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301443 SCANS=15100 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016301446 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-serine (known isomers: 27; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-3-7(2)4-10(17)14-8(5-11(18)19)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t7?,8-,9-/m0/s1 INCHIAUX=PQGRBCLKMPIFDG-NPPUSCPJSA-M PUBMED=AP_191.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301446 SCANS=15101 61.488541 1189.400024 71.294113 1164.540039 76.790222 1396.98999 86.097313 4061.879883 86.116402 1270.0 88.039879 1688.77002 89.209846 1296.5 95.697777 1236.619995 98.409821 1529.619995 102.055649 5889.209961 104.549637 1380.140015 127.054428 1498.550049 130.086746 4143.810059 158.117538 42023.171875 160.060959 2842.530029 179.821213 1260.709961 188.884155 1430.699951 198.201202 1485.47998 200.122009 1703.589966 223.297607 1320.02002 245.208725 1460.810059 336.349823 1766.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016301448 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)18-11(3)16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HSFVZPXADZWUSA-FZMZJTMJSA-N PUBMED=AP_191.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301448 SCANS=15102 53.378429 1058.300049 53.932652 1163.119995 54.190651 1356.800049 58.944939 1087.170044 59.426418 1239.819946 60.103939 1385.609985 67.042183 1237.810059 74.035088 1255.73999 83.097893 1611.780029 84.48555 1299.569946 88.275223 1184.069946 90.563667 1282.550049 100.076271 7634.77002 101.05999 2334.610107 103.054604 1756.060059 118.086456 14569.580078 119.073189 3498.639893 120.080917 37395.808594 135.607483 1586.890015 140.123444 1439.089966 146.060013 3846.830078 148.111877 12607.580078 164.070435 3187.060059 189.998688 1527.430054 192.101868 59702.519531 308.781708 1596.680054 END IONS BEGIN IONS TITLE=CCMSLIB00016301450 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)18-11(3)16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HSFVZPXADZWUSA-FZMZJTMJSA-N PUBMED=AP_191.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301450 SCANS=15103 53.193161 1294.829956 55.22694 1181.859985 57.556171 1419.839966 64.526772 1500.400024 72.081573 9773.099609 90.051743 1431.75 91.054733 1854.699951 93.070358 3507.620117 94.956093 1418.530029 103.054604 9670.75 105.070099 2914.649902 110.004189 1456.77002 118.08622 3181.360107 119.073547 7821.120117 120.081009 116589.023438 128.130188 1602.390015 131.085556 6398.27002 146.059998 16671.140625 148.112076 38871.460938 151.355774 1660.030029 164.070663 6152.589844 192.101807 214186.609375 220.097122 8619.620117 225.440948 1722.339966 232.914352 1848.880005 245.128891 2514.77002 260.953125 1722.400024 292.470978 1584.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016301452 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-tyrosine (known isomers: 10; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)18-11(3)16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HSFVZPXADZWUSA-FZMZJTMJSA-N PUBMED=AP_191.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301452 SCANS=15104 53.610661 1119.890015 55.055099 3581.199951 72.081596 6869.890137 72.730652 1238.300049 93.214043 1393.949951 98.060387 8257.700195 100.112503 5152.810059 116.070908 34237.820312 120.080971 16564.160156 135.220383 1336.359985 144.101898 109871.242188 166.08609 4979.830078 172.09697 2555.47998 185.750107 1364.459961 229.60907 1763.26001 281.059357 1473.719971 333.45813 1612.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301454 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301454 SCANS=15105 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016301456 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301456 SCANS=15106 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016301457 PEPMASS=325.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c1-3-8(2)12(20)18-11(6-19)13(21)17-10(14(22)23)4-9-5-15-7-16-9/h3,5,7,10-11,19H,4,6H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/b8-3+/t10-,11+/m0/s1 INCHIAUX=MDULFNNVXSPVBS-QPJVPDKOSA-N PUBMED=AP_191.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301457 SCANS=15107 52.777771 1242.339966 56.148109 1242.660034 69.227249 1244.150024 70.06588 15806.030273 72.698418 1287.199951 79.353897 1268.329956 91.550919 1266.589966 98.097168 8227.349609 106.400719 1532.0 110.071587 15304.44043 114.055321 5747.910156 118.690514 1453.150024 131.236679 1479.719971 136.050705 4991.459961 137.430435 1374.560059 142.086334 102888.773438 156.07663 4337.569824 162.102585 3530.340088 170.081314 5655.540039 182.092422 4957.399902 182.687256 1910.780029 207.12471 4584.5 233.104172 2060.5 279.106842 1478.02002 279.115753 1666.650024 279.144897 11770.5 325.150726 23817.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016301460 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10+/m1/s1 INCHIAUX=VYGKATIETMBDEK-URNYOCNJSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301460 SCANS=15108 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016301462 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H29N5O5/c1-3-5-9(2)12(22)19-11(8-21)13(23)20-15(17)18-7-4-6-10(16)14(24)25/h9-11,21H,3-8,16H2,1-2H3,(H,19,22)(H,24,25)(H3,17,18,20,23)/t9?,10-,11+/m0/s1 INCHIAUX=RZDVDUHEFNAFML-QXXIUIOUSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301462 SCANS=15109 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301464 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-8(6-15)11(17)14-9(7-20)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9+/m1/s1 INCHIAUX=PXYWYIFABXFOKJ-BDAKNGLRSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301464 SCANS=15110 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016301466 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-8(6-15)11(17)14-9(7-20)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9+/m1/s1 INCHIAUX=PXYWYIFABXFOKJ-BDAKNGLRSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301466 SCANS=15111 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016301467 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_191.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301467 SCANS=15112 52.751968 1365.319946 66.645264 1249.560059 69.070633 2280.370117 70.065933 112799.992188 71.22876 1704.099976 92.554939 1752.280029 96.081139 2106.72998 98.060364 2488.5 98.096947 72263.203125 114.055328 49260.589844 125.071167 21439.689453 135.088806 1632.449951 141.054749 2979.51001 141.065826 59729.050781 142.086319 996099.0625 153.065323 1991.900024 164.023895 1567.969971 170.081131 106078.859375 171.076599 5921.339844 181.133972 2593.48999 209.128555 73213.78125 255.133743 3775.77002 255.170151 65564.039062 278.091278 4364.240234 283.164886 2952.73999 301.175934 4338.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016301469 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_191.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301469 SCANS=15113 53.4217 1125.339966 57.5019 1206.959961 64.791603 1081.660034 74.857338 1506.25 80.31913 1284.219971 81.090912 1461.560059 91.378601 1450.640015 124.210426 1438.180054 131.004791 1539.219971 164.765778 1689.75 174.057938 2113.100098 210.073685 129766.8125 323.15744 142730.75 331.732635 1346.069946 END IONS BEGIN IONS TITLE=CCMSLIB00016301471 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301471 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301471 SCANS=15114 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301473 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301473 SCANS=15115 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301475 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301475 SCANS=15116 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301477 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-8(6-15)11(17)14-9(7-20)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=PXYWYIFABXFOKJ-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301477 SCANS=15117 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016301479 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-4-5-10(16)13-8(6-15)11(17)14-9(7-20)12(18)19/h8-9,15,20H,2-7H2,1H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=PXYWYIFABXFOKJ-IUCAKERBSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301479 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301479 SCANS=15118 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016301481 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_191.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301481 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301481 SCANS=15119 82.779243 1278.640015 90.977409 1717.47998 91.054733 4620.509766 112.110626 1142.420044 119.049362 5511.52002 121.065529 1922.380005 133.362152 1215.550049 135.067993 3773.98999 136.075882 15860.469727 146.061432 1632.109985 147.080795 2002.180054 151.773804 1297.0 162.054825 7459.790039 164.07193 2222.26001 164.107834 7463.180176 180.065155 2571.310059 208.096786 42517.359375 234.961411 4051.280029 281.171906 7278.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301483 PEPMASS=353.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-threonine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(18-14(22)9(2)20)15(23)17-12(16(24)25)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,23)(H,18,22)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=CWBHAUZHJNDUEP-JCOFBHIZSA-N PUBMED=AP_191.mzML:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301483 SCANS=15120 53.013088 1313.150024 55.05513 1441.459961 65.001213 1622.050049 72.081703 5993.27002 74.836838 1537.030029 88.849998 1273.540039 91.055077 3775.27002 92.553177 2249.860107 93.070671 5272.089844 96.395042 1554.800049 98.060783 3751.469971 99.137581 1410.23999 100.112717 3637.830078 103.054611 13986.290039 105.070572 2506.75 116.070953 25074.529297 119.07328 13210.349609 120.081017 136480.109375 131.085968 6343.189941 136.075684 11961.450195 144.101898 84315.296875 146.06012 21419.789062 148.112 56023.609375 148.123505 2903.050049 164.070755 10996.410156 165.055023 1823.709961 172.097427 2047.109985 182.081787 5219.890137 192.101822 196425.828125 220.096893 4146.27002 269.289215 1500.780029 328.208405 1800.060059 375.978546 1769.25 END IONS BEGIN IONS TITLE=CCMSLIB00016301485 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-11(8-18)13(20)17-10(14(21)22)5-3-4-6-15/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=WICBQPUCHSHGAU-WDEREUQCSA-N PUBMED=AP_191.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301485 SCANS=15121 56.532181 1336.540039 63.72731 1167.380005 72.081543 3395.659912 76.480431 1285.410034 81.670151 1307.199951 84.081482 9614.360352 98.060997 2061.030029 116.070862 11307.009766 119.30098 1334.140015 129.102493 10778.719727 130.08667 5545.839844 141.139374 4700.560059 142.327972 1339.969971 144.081421 6224.709961 144.101959 33894.800781 147.112823 12877.839844 164.958649 1524.76001 166.496216 1878.47998 215.602264 1482.890015 295.833252 1589.77002 306.9263 1500.949951 318.147736 3677.76001 318.201721 12046.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016301487 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_191.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301487 SCANS=15122 68.231743 1173.089966 69.070488 4317.680176 74.024338 2351.98999 86.097153 15260.299805 89.989449 1285.280029 102.05542 19223.349609 112.076233 3415.110107 114.128258 2749.399902 128.186554 1201.650024 130.086273 13998.019531 136.545303 1297.689941 158.117584 111777.882812 183.879013 1392.430054 186.11264 4525.399902 201.331985 1407.859985 209.419312 1451.880005 225.990082 1734.51001 254.612701 1738.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016301490 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_191.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301490 SCANS=15123 53.841862 991.77002 56.362419 1086.609985 58.065899 4444.350098 72.081413 4104.009766 74.024368 2208.949951 79.598534 1433.109985 84.501572 1249.48999 86.097054 44895.628906 102.055443 51464.21875 104.45536 1396.140015 114.127861 6209.140137 126.814667 1421.01001 130.086288 4649.279785 132.101959 5808.47998 145.927048 1602.380005 158.117554 271420.03125 186.112427 13361.700195 271.202393 1596.189941 324.877319 1663.900024 END IONS BEGIN IONS TITLE=CCMSLIB00016301492 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_191.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301492 SCANS=15124 51.819309 1055.800049 56.0182 970.119995 60.281349 1129.040039 69.070633 5855.799805 74.024277 3882.51001 76.320801 1461.099976 79.443649 1162.709961 86.097054 11872.25 92.548477 1661.01001 102.055367 20495.019531 104.928833 1382.469971 112.076408 3501.540039 114.128067 4054.320068 130.086365 17969.429688 131.569351 1243.859985 132.102036 1353.660034 141.680481 1497.400024 158.117569 126994.890625 186.11264 4285.560059 221.624374 1668.27002 222.18425 1375.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016301494 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-glutamate_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(14(21)22)16-13(20)9(4-5-11(18)19)15-10(17)6-7-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-1/t9-,12-/m0/s1 INCHIAUX=AICGYNDTAVSHMN-CABZTGNLSA-M PUBMED=AP_191.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301494 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301494 SCANS=15125 58.06604 1265.160034 69.070602 3166.310059 70.669548 1443.27002 71.436897 1350.119995 74.024307 2730.949951 79.711052 1250.030029 84.044968 5672.370117 86.097 7619.959961 89.741562 1712.97998 93.385094 1366.050049 102.055397 14216.410156 130.049957 5565.129883 130.086349 8840.450195 131.703842 1360.319946 148.060272 3882.040039 157.089264 1503.329956 158.11763 82455.421875 170.117386 3815.699951 172.895386 1709.26001 186.112381 4016.919922 198.113113 5153.069824 END IONS BEGIN IONS TITLE=CCMSLIB00016301496 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m1/s1 INCHIAUX=PDTRCVRZWFCAPN-MRVPVSSYSA-N PUBMED=AP_191.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301496 SCANS=15126 52.140369 1275.02002 53.17107 1105.569946 56.05027 1557.920044 58.06596 2074.959961 58.995731 4095.120117 69.396767 1204.670044 71.073532 3711.25 72.045174 1893.439941 74.002602 2196.840088 74.006653 31717.849609 74.060867 1532.420044 74.267517 1392.939941 75.027039 2661.610107 76.022209 12788.44043 78.06958 1233.0 87.026756 1858.599976 92.553688 1576.400024 94.458687 1300.579956 100.076172 1781.310059 101.070953 1768.369995 102.001244 29282.240234 102.037491 10750.830078 103.045349 2690.47998 104.053436 8298.049805 114.055359 2108.149902 117.996094 4233.5 120.011848 2563.120117 121.032921 1929.640015 130.031921 1865.51001 130.065262 17546.529297 132.044907 8355.589844 146.027039 105473.226562 147.058624 19290.119141 148.042542 31173.050781 148.053497 2162.26001 157.07605 7388.600098 158.060013 23172.419922 160.133698 2400.429932 173.070816 3371.22998 174.021912 15786.860352 175.054016 6834.080078 175.086639 18030.279297 176.074081 2074.76001 176.26387 1491.819946 192.069244 5716.689941 201.065536 9236.05957 203.081894 1532.459961 217.674026 1388.25 219.079758 2922.860107 220.063721 179827.9375 247.07431 3168.330078 247.107239 3152.100098 248.058823 3318.070068 260.279388 1531.579956 275.103424 1580.619995 293.117065 1462.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016301498 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m1/s1 INCHIAUX=PDTRCVRZWFCAPN-MRVPVSSYSA-N PUBMED=AP_191.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301498 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301498 SCANS=15127 55.617119 1076.26001 56.534409 1162.23999 58.99593 1535.189941 59.3969 1078.089966 59.767941 1221.73999 62.089512 1090.859985 62.87653 1102.359985 63.276951 976.679993 71.073677 1973.880005 72.081573 21023.210938 74.006638 1561.189941 76.022377 10545.339844 85.759956 1298.800049 92.545853 1614.150024 95.549652 1361.920044 102.001266 2515.030029 104.053398 2670.699951 113.042427 3764.0 118.086418 5411.390137 130.064987 8761.080078 132.044556 3603.02002 144.102097 1513.599976 148.042664 51409.589844 157.076523 3658.47998 158.060287 12495.830078 159.121658 1577.969971 160.133072 2195.52002 173.07164 2341.169922 175.0867 11771.519531 176.037506 2239.25 201.066101 7866.419922 202.089188 6554.950195 230.084595 3032.689941 247.110123 6990.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016301500 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H29N5O5/c1-9(2)12(14(23)24)20-13(22)10(5-4-7-18-15(16)17)19-11(21)6-8-25-3/h9-10,12H,4-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)(H4,16,17,18)/t10-,12-/m0/s1 INCHIAUX=QCLDXHOZRZRWBO-JQWIXIFHSA-N PUBMED=AP_191.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301500 SCANS=15128 50.799461 1167.48999 57.881161 1422.319946 68.553596 1309.119995 68.880119 1453.040039 70.065887 4616.02002 70.583099 1392.810059 86.096916 4468.620117 101.251801 1387.209961 102.05529 8548.160156 103.17482 1446.810059 112.087288 2776.600098 115.086983 2027.859985 116.07093 2151.639893 130.086777 2961.459961 130.096817 1644.949951 158.092346 5022.459961 158.117569 30875.539062 175.119064 13895.709961 230.705887 1692.040039 247.923599 1536.079956 255.132782 1655.319946 358.259766 1679.800049 360.223755 44475.53125 363.429596 1548.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016301502 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=VYGKATIETMBDEK-VCQGXKKCSA-N PUBMED=AP_191.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301502 SCANS=15129 51.282589 1110.420044 51.578629 1326.319946 55.055191 1675.910034 63.02351 1612.040039 70.065964 180245.40625 96.081467 3357.379883 98.060669 11519.120117 98.096962 99089.40625 109.33416 1455.079956 114.055344 59314.160156 116.071068 1908.109985 125.070869 1689.75 141.065216 7677.620117 142.086365 1395286.5 148.497345 1568.810059 167.11792 49324.351562 167.954147 1597.410034 170.081177 184820.671875 195.112946 148542.703125 195.216354 1879.77002 240.660599 1774.369995 241.119537 10072.400391 241.154587 103663.03125 269.149567 10401.94043 281.114441 1691.540039 287.159882 10676.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016301504 PEPMASS=353.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H24N2O6/c1-10(2)7-15(22)18-13(8-11-3-5-12(21)6-4-11)16(23)19-14(9-20)17(24)25/h3-6,10,13-14,20-21H,7-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=QSFQXFFLVKVORW-KBPBESRZSA-N PUBMED=AP_191.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301504 SCANS=15130 62.731911 1491.449951 65.622047 1427.01001 70.359741 1193.050049 70.386963 1277.849976 71.45536 1329.97998 72.081642 6983.209961 72.307228 1204.880005 84.005882 1349.280029 91.054771 13557.240234 105.635986 1511.98999 116.393967 1515.810059 118.065742 1435.849976 118.086433 1657.810059 119.04937 16620.710938 119.136383 1358.439941 121.065063 4658.910156 132.240555 1614.310059 135.067703 8925.780273 136.075699 51921.140625 147.081284 4517.859863 161.328094 1674.079956 162.054932 21863.830078 164.107101 19785.699219 172.203812 1755.579956 180.065857 2238.73999 192.101074 1868.359985 208.096725 147183.421875 236.091492 5278.22998 244.173035 4295.930176 END IONS BEGIN IONS TITLE=CCMSLIB00016301506 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-CNSWMUILSA-N PUBMED=AP_191.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301506 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301506 SCANS=15131 58.066059 2075.129883 58.808151 1288.890015 61.92503 1500.26001 62.146488 1390.869995 72.08165 2190.77002 86.097092 8032.839844 92.553619 1547.800049 102.055359 37777.679688 114.127853 5165.149902 119.049294 2381.649902 120.080582 1403.619995 136.075653 38403.289062 147.044495 1679.959961 158.117523 158813.71875 160.141815 1621.160034 165.054291 4524.669922 182.080795 9262.980469 186.112564 6294.370117 208.097916 2505.51001 329.432007 1925.109985 357.011169 1920.630005 375.184143 1697.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016301508 PEPMASS=367.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O6/c1-3-4-11(2)16(23)20-15(10-21)17(24)19-14(18(25)26)9-12-5-7-13(22)8-6-12/h5-8,11,14-15,21-22H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11?,14-,15-/m0/s1 INCHIAUX=LGPHXOIBKHVAJT-CNSWMUILSA-N PUBMED=AP_191.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301508 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301508 SCANS=15132 50.52219 1337.959961 51.502769 1143.910034 53.50798 1213.349976 58.06612 1229.540039 58.778309 1124.72998 69.070572 5666.839844 74.024361 4320.649902 83.654503 1448.790039 84.129898 1391.189941 86.096962 3292.649902 92.546593 2262.320068 99.044968 1546.5 102.055473 24832.210938 103.268173 1414.579956 112.076447 2744.810059 114.128403 2614.919922 119.049217 1998.430054 128.070404 2235.090088 129.073837 1463.560059 130.086502 15394.370117 136.075775 16254.0 158.117584 113516.351562 165.054535 3019.179932 176.073441 3512.090088 177.077362 3213.610107 182.08139 4218.220215 186.112579 2666.73999 203.596909 1511.5 297.384613 1411.819946 319.212006 1523.609985 367.208557 5278.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016301510 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-M PUBMED=AP_191.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301510 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301510 SCANS=15133 54.726009 1253.390015 56.050381 10992.549805 76.022171 5688.600098 82.029266 4538.450195 83.902786 1320.089966 84.045029 123562.429688 84.08165 3549.929932 85.028976 4223.75 90.055473 1570.339966 90.203217 1637.300049 100.03949 5465.950195 102.055321 4590.399902 105.000893 3746.330078 112.076073 9116.080078 114.03756 4087.780029 122.027267 28046.349609 122.587967 1689.900024 123.056053 1539.439941 128.034271 6749.089844 128.070724 171808.203125 130.050034 40622.820312 132.011536 3735.02002 133.031281 2312.52002 142.032211 39497.789062 148.042648 11670.030273 148.060699 3367.5 156.06546 68592.59375 170.027191 4213.120117 174.07608 126861.460938 184.060455 2971.52002 187.053436 5361.930176 188.037552 41337.71875 195.021774 2046.48999 202.071167 27283.689453 213.033066 29123.730469 215.048416 6929.370117 231.043274 1886.969971 233.058731 8928.469727 241.02742 8314.849609 241.063644 9683.80957 248.422714 1563.369995 259.038513 6071.450195 259.0737 9035.55957 277.084717 2734.590088 282.121307 10557.209961 287.069 5546.819824 305.080505 11366.69043 343.303894 1723.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016301512 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QUAJJEKVOZXKRE-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301512 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301512 SCANS=15134 57.002811 1100.72998 58.065979 3088.219971 58.995941 1649.0 66.489014 1212.23999 72.081398 2376.120117 72.777184 1142.670044 74.024643 1675.199951 76.022209 5771.859863 77.831062 1380.25 86.097054 27600.960938 102.000961 1755.599976 102.055458 41759.429688 104.053299 1993.810059 114.128143 3786.830078 127.057899 4606.149902 132.101807 5604.310059 133.585632 1569.800049 142.050018 1443.109985 148.031937 2757.939941 148.042786 31764.289062 158.117615 202108.15625 176.038177 2628.870117 186.112244 6043.779785 215.085526 2133.100098 216.104996 4519.049805 244.100815 2500.189941 261.125885 3863.26001 289.121552 1644.75 310.530029 1598.859985 END IONS BEGIN IONS TITLE=CCMSLIB00016301514 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-cysteine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-3-4-7(2)10(16)13-8(5-15)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QUAJJEKVOZXKRE-NPPUSCPJSA-N PUBMED=AP_191.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301514 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301514 SCANS=15135 50.04258 1126.329956 52.56139 1249.219971 53.934269 1263.680054 56.87394 1330.560059 62.532181 1088.930054 62.857681 1162.27002 66.679749 1163.959961 69.07058 5496.77002 74.024323 3343.419922 79.469429 1465.660034 86.097023 5345.220215 91.07618 1395.420044 102.055443 20761.669922 112.076111 2170.77002 114.127663 2224.290039 130.086395 14726.580078 148.571487 1227.77002 158.117554 124637.25 169.529907 1415.880005 186.111954 2327.120117 210.089706 1423.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016301516 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)19-14(11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=PIPBXOVSEMLUHM-XBFCOCLRSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301516 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301516 SCANS=15136 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016301518 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)17-12(15(22)16-9-14(20)21)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,22)(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=IQVOATRBLWTCKC-LBPRGKRZSA-N PUBMED=AP_194.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301518 SCANS=15137 51.355862 1137.910034 61.76334 1099.0 68.285912 1363.420044 72.154091 1215.660034 73.163307 1446.800049 74.517868 1303.569946 80.527687 1944.300049 80.559227 1188.530029 91.055367 1349.369995 103.055008 3955.639893 110.309807 1639.369995 114.034409 1589.290039 116.034767 2189.560059 119.073433 4870.160156 120.072403 2886.840088 120.081017 57923.738281 121.922333 1253.72998 125.164719 1344.949951 131.086227 3291.669922 134.916534 1381.189941 146.059845 8232.139648 148.11203 21256.980469 151.087692 1579.130005 164.070602 3004.51001 166.364151 1421.52002 176.074478 3033.409912 192.101807 88683.351562 245.77861 1499.410034 307.128326 7517.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016301520 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-12(2)16(18(23)24)20-17(22)14(19-15(21)9-10-25-3)11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=KIPUYTYTLZMXIG-HOCLYGCPSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301520 SCANS=15138 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301522 PEPMASS=310.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C15H23N3O4/c1-2-6-13(19)18-10-5-8-12(18)14(20)17-11(15(21)22)7-3-4-9-16/h11-12H,3-5,7-10,16H2,1H3,(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=MBOHDJMYEZUNDD-RYUDHWBXSA-N PUBMED=AP_194.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301522 SCANS=15139 54.825329 1476.47998 80.707497 1285.449951 103.391342 1725.209961 111.472717 1266.560059 121.216599 1363.98999 130.065216 4440.819824 132.080872 2150.77002 159.091614 2443.72998 185.071136 3762.629883 191.769943 1451.0 203.080521 1764.180054 231.11261 12367.730469 261.147339 1607.97998 269.088257 2369.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016301524 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-11(8-18)13(20)17-10(14(21)22)5-3-4-6-15/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=WICBQPUCHSHGAU-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301524 SCANS=15140 58.06361 1172.02002 58.06604 10495.94043 72.041641 2513.070068 72.045212 28003.300781 74.024391 2295.669922 76.552139 1495.680054 79.875908 1283.23999 82.848671 1297.910034 84.081528 11299.530273 85.510536 1662.099976 86.097054 23366.400391 87.630074 1474.26001 90.05529 3391.27002 95.917557 1500.920044 100.07608 2521.389893 102.055443 21180.050781 103.378677 1364.790039 118.086418 1633.410034 129.028992 1400.599976 129.102432 32803.699219 130.086105 12471.049805 146.044617 2306.129883 157.095779 2643.300049 157.133636 2244.600098 160.087814 1404.170044 173.092361 15648.959961 174.076157 4964.529785 175.144226 2358.040039 177.097733 1509.670044 197.281235 1424.780029 201.123383 59752.269531 202.10701 2569.580078 246.18161 2252.189941 273.144592 21805.800781 318.20224 105969.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016301526 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=QKAGPXVRQGVOQZ-GJZGRUSLSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301526 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301526 SCANS=15141 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301528 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-alanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-10(2)14(19)18-13(9-12-7-5-4-6-8-12)15(20)17-11(3)16(21)22/h4-8,11,13H,1,9H2,2-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LHMQWJFBTRAWKS-AAEUAGOBSA-N PUBMED=AP_194.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301528 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301528 SCANS=15142 63.21526 1356.290039 71.553902 1167.01001 80.948448 1706.060059 82.77375 1339.560059 90.977142 3983.350098 92.553596 1432.630005 114.888832 1684.810059 118.065521 2500.860107 126.645233 1322.0 130.065353 9149.610352 132.08075 27617.439453 142.065842 2378.139893 143.072983 1790.880005 144.080933 4727.189941 153.794174 1385.27002 154.376831 1554.189941 157.076477 1549.540039 158.084137 5378.120117 159.078598 2197.530029 159.091629 32107.25 160.075409 3696.399902 160.111404 2315.0 167.061295 1999.449951 170.059952 6416.779785 174.091675 6105.700195 185.070969 54835.570312 202.074905 1949.680054 203.08136 12013.019531 203.913925 1557.540039 216.102203 13379.719727 231.112686 98724.15625 233.834778 1779.569946 259.107666 7715.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016301529 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9-,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-BBBLOLIVSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301529 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301529 SCANS=15143 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301531 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301531 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301531 SCANS=15144 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301533 PEPMASS=487.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)28-19(17-21(26)30)22(31)27-16-13-12-14-18(25)24(33)34/h18-20,29H,2-17,25H2,1H3,(H2,26,30)(H,27,31)(H,28,32)(H,33,34)/t18-,19-,20?/m0/s1 INCHIAUX=YZDXQZMWOMRCCH-NFBCFJMWSA-N PUBMED=AP_194.mzML:scan:3124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301533 SCANS=15145 52.189178 1494.26001 56.27837 1294.609985 57.6464 1717.599976 58.06609 1906.849976 65.288589 1436.550049 72.045174 11304.950195 84.081284 3289.219971 86.097267 9524.879883 86.745087 1555.880005 102.055397 20626.869141 118.086693 1937.439941 129.101822 2420.620117 130.086426 31800.230469 139.464767 1881.599976 161.092361 4349.879883 173.092255 5811.779785 175.129105 4094.51001 175.144165 69975.03125 220.934494 2699.209961 229.154694 30735.269531 234.997787 1820.77002 257.149506 2505.070068 314.20636 4105.350098 363.375153 1718.660034 366.025055 1807.449951 413.277588 3524.709961 487.350189 6385.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016301535 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301535 SCANS=15146 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301537 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301537 SCANS=15147 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301539 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-11-4-3-6-15(20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XJYDFCLXEMNEFJ-HOTGVXAUSA-N PUBMED=AP_194.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301539 SCANS=15148 50.137741 1273.26001 52.214958 1238.290039 53.874538 1204.390015 59.230438 1396.319946 72.081917 1460.900024 83.803596 1619.5 102.576973 1450.119995 105.689613 1424.130005 111.556129 1751.51001 117.058121 1536.170044 122.630013 1543.219971 130.065155 10333.69043 132.080826 25323.710938 142.065689 3849.129883 144.081284 3792.040039 157.076233 1908.589966 158.084961 6418.390137 159.091721 32958.960938 160.076385 1856.069946 169.077194 2188.219971 170.060226 5969.560059 185.070969 46478.21875 187.122879 1972.119995 200.963425 1444.51001 202.073471 2693.689941 203.081558 10738.200195 231.112762 116843.9375 252.647171 1554.880005 259.108063 17384.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016301541 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)14-9(2)12(18)15-10(13(19)20)6-7-21-3/h9-10H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=GIAATUUHYVFJIP-UWVGGRQHSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301541 SCANS=15149 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301543 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WZSQACDSEMHHOX-HOTGVXAUSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301543 SCANS=15150 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301545 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301545 SCANS=15151 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301547 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301547 SCANS=15152 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301549 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-OCIBVNFRSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301549 SCANS=15153 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301551 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301551 SCANS=15154 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301553 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301553 SCANS=15155 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301555 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301555 SCANS=15156 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301557 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301557 SCANS=15157 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301559 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)19-14(10-13-6-4-3-5-7-13)16(22)18-12(2)17(23)24/h3-7,12,14H,8-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=KWJQOJJXOBFWKR-JSGCOSHPSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301559 SCANS=15158 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016301562 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-15(11-21)17(23)20-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=AHYLDXZTIVOTRX-ZRNAQANOSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301562 SCANS=15159 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301564 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301564 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301564 SCANS=15160 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301566 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-tryptophan (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)23-18(12(3)24)19(26)22-16(20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=QOGACKVWBMRACP-PUECVXPYSA-N PUBMED=AP_194.mzML:scan:2003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301566 SCANS=15161 56.00563 1323.819946 61.093048 1314.609985 61.864552 1549.560059 67.056831 1280.670044 67.567421 1308.030029 75.529114 1253.319946 77.804901 1507.439941 80.48423 1641.319946 86.09697 6427.740234 92.553886 2559.870117 102.055603 3814.959961 109.185883 1463.849976 118.066032 1725.079956 130.06543 12105.030273 132.080902 34793.539062 139.057205 1933.97998 142.06546 4996.399902 144.080872 7054.060059 146.060791 2899.699951 157.075348 2608.48999 158.083939 10023.620117 158.117706 13941.820312 159.09166 58570.828125 160.076202 2159.51001 160.112152 2496.159912 167.060867 1965.530029 170.059814 7067.549805 185.070908 66746.25 187.123383 2961.030029 188.070679 6369.850098 202.073532 2681.580078 203.081635 15644.419922 231.112732 169132.03125 248.376785 1808.300049 259.107635 21925.660156 345.182434 1717.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016301568 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301568 SCANS=15162 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301570 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)20-15(11-21)17(23)19-14(18(24)25)10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,15+/m0/s1 INCHIAUX=REGDXGIZVIMLPY-JQXSQYPDSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301570 SCANS=15163 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301572 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-M PUBMED=AP_194.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301572 SCANS=15164 53.978859 1305.160034 56.05024 2131.620117 84.045082 30169.730469 93.609512 1338.839966 103.09111 1466.849976 112.076271 3104.139893 113.399437 1243.619995 120.218224 1263.51001 122.027077 5912.0 126.038162 1487.199951 128.07077 43202.800781 128.080307 2172.199951 130.049744 3669.409912 142.031982 6414.490234 148.042496 4097.72998 148.060165 2790.179932 156.065369 16837.619141 174.07608 34410.929688 181.073868 2947.909912 188.037811 5315.049805 202.071243 3037.189941 213.032761 6440.330078 215.048004 1844.780029 233.059738 3592.5 237.064392 3521.51001 238.632767 1514.810059 241.028564 3393.350098 241.063873 2149.22998 259.038055 1782.780029 259.074371 2150.379883 282.121338 28682.039062 292.088226 1570.569946 305.081085 2191.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016301574 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301574 SCANS=15165 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301576 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301576 SCANS=15166 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301578 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)15-10(7(2)3)12(18)14-9(6-16)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=YUXQYOWCVRUWNP-VCQGXKKCSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301578 SCANS=15167 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301580 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301580 SCANS=15168 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301582 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(13(19)20)14-12(18)10(8(5)16)15-11(17)7(3)4/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=FQQSQGRYTDXWDI-UTLUCORTSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301582 SCANS=15169 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301584 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10+/m1/s1 INCHIAUX=NWDFIPOJZGNTPY-PIOFTHJTSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301584 SCANS=15170 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301586 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)20-15(17(23)19-12(3)18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=DMCLXTNIFWWGSO-LBBQAWJBSA-N PUBMED=AP_194.mzML:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301586 SCANS=15171 52.56086 1245.23999 69.070976 1808.98999 86.097076 21997.410156 90.977913 1706.380005 91.054337 1823.5 93.070442 2944.560059 98.119507 1715.910034 103.054527 6549.379883 105.070137 3223.300049 118.065582 1750.869995 118.956497 1444.400024 119.072891 7955.790039 120.081017 95886.78125 131.085342 4034.409912 132.102036 2149.27002 146.060211 12316.320312 148.112045 36641.171875 158.118408 1883.560059 164.070312 5511.850098 192.101807 147426.1875 211.5858 1525.76001 220.096359 3758.060059 232.882126 1593.060059 310.196472 1552.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016301588 PEPMASS=487.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)27-18(14-12-13-16-25)22(31)28-19(24(33)34)17-21(26)30/h18-20,29H,2-17,25H2,1H3,(H2,26,30)(H,27,32)(H,28,31)(H,33,34)/t18-,19-,20?/m0/s1 INCHIAUX=VPYGJAKJSBMPOE-NFBCFJMWSA-N PUBMED=AP_194.mzML:scan:3124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301588 SCANS=15172 52.189178 1494.26001 56.27837 1294.609985 57.6464 1717.599976 58.06609 1906.849976 65.288589 1436.550049 72.045174 11304.950195 84.081284 3289.219971 86.097267 9524.879883 86.745087 1555.880005 102.055397 20626.869141 118.086693 1937.439941 129.101822 2420.620117 130.086426 31800.230469 139.464767 1881.599976 161.092361 4349.879883 173.092255 5811.779785 175.129105 4094.51001 175.144165 69975.03125 220.934494 2699.209961 229.154694 30735.269531 234.997787 1820.77002 257.149506 2505.070068 314.20636 4105.350098 363.375153 1718.660034 366.025055 1807.449951 413.277588 3524.709961 487.350189 6385.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016301590 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301590 SCANS=15173 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301592 PEPMASS=592.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)36-30(25-26-20-22-28(38)23-21-26)32(40)35-24-15-14-18-29(34)33(41)42/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,40)(H,36,39)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=SHOUVGYSPNCJJJ-CZDRNHJDSA-N PUBMED=AP_194.mzML:scan:2376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301592 SCANS=15174 57.033001 1426.290039 63.06601 1911.439941 90.512917 2105.219971 106.677292 1890.189941 112.076302 3794.47998 128.107681 2675.48999 129.102386 44320.058594 148.379669 2036.640015 337.251923 2642.110107 382.309418 3548.189941 394.308472 3645.679932 412.322144 8386.44043 430.331696 3802.600098 443.567474 2025.790039 457.378113 3457.439941 475.392548 9696.820312 476.342834 2896.389893 521.392944 18130.259766 546.425415 3561.560059 592.432312 26548.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016301594 PEPMASS=592.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)36-30(25-26-20-22-28(38)23-21-26)32(40)35-24-15-14-18-29(34)33(41)42/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,40)(H,36,39)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=SHOUVGYSPNCJJJ-CZDRNHJDSA-N PUBMED=AP_194.mzML:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301594 SCANS=15175 95.98867 1641.339966 97.81617 1892.790039 98.245903 1887.280029 112.076027 9392.540039 114.091713 2514.810059 129.102325 17073.740234 138.752609 2321.72998 145.100952 2268.97998 156.414429 2276.209961 159.11644 2415.050049 174.161194 2432.590088 185.635605 1962.390015 197.249832 2062.939941 293.22644 3594.310059 297.968628 1876.76001 319.242279 2568.899902 394.309052 9129.44043 412.322327 10833.150391 430.33255 4807.879883 458.327515 4007.719971 475.387207 5759.5 476.337585 5373.120117 503.385162 4514.060059 521.395325 38708.671875 592.431458 32874.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016301596 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-lysine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-30(26-27-21-23-28(37)24-22-27)32(39)36-29(33(40)41)19-17-18-25-34/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=AOPMAVSNKLWIAG-KYJUHHDHSA-N PUBMED=AP_194.mzML:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301596 SCANS=15176 58.0658 1958.97998 67.092209 1658.849976 73.254143 2074.659912 77.3125 1670.089966 86.097069 5698.359863 90.977127 2319.72998 112.076134 3996.219971 119.086472 2060.699951 129.102417 29598.939453 159.117813 2589.48999 164.249252 2100.939941 174.160019 6857.930176 396.326569 5966.870117 414.280334 4186.299805 414.336517 86097.0 434.530457 2440.040039 459.393494 19135.619141 460.341461 23964.830078 505.399689 82062.507812 576.436768 57660.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016301598 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-lysine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-30(26-27-21-23-28(37)24-22-27)32(39)36-29(33(40)41)19-17-18-25-34/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=AOPMAVSNKLWIAG-KYJUHHDHSA-N PUBMED=AP_194.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301598 SCANS=15177 50.381458 1400.209961 50.735691 1639.77002 61.931641 1500.199951 62.94619 1934.26001 64.470886 1680.430054 69.369926 1814.27002 72.793533 1871.77002 76.11367 1921.310059 86.097 5546.490234 103.123268 2262.409912 112.076477 2863.5 129.102341 47589.390625 174.160309 5428.52002 203.814926 2108.620117 414.336609 32999.859375 459.394562 6562.959961 460.342072 49397.308594 478.984619 2179.0 505.399811 56848.839844 576.437805 45906.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016301600 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m0/s1 INCHIAUX=QKAGPXVRQGVOQZ-LSDHHAIUSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301600 SCANS=15178 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301602 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301602 SCANS=15179 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301604 PEPMASS=310.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H23N3O4/c1-2-6-13(19)18-10-5-8-12(18)14(20)17-9-4-3-7-11(16)15(21)22/h11-12H,3-5,7-10,16H2,1H3,(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=ZXADBATVJONDPZ-RYUDHWBXSA-N PUBMED=AP_194.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301604 SCANS=15180 54.825329 1476.47998 80.707497 1285.449951 103.391342 1725.209961 111.472717 1266.560059 121.216599 1363.98999 130.065216 4440.819824 132.080872 2150.77002 159.091614 2443.72998 185.071136 3762.629883 191.769943 1451.0 203.080521 1764.180054 231.11261 12367.730469 261.147339 1607.97998 269.088257 2369.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016301606 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10+/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-GNKRQNHBSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301606 SCANS=15181 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301608 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301608 SCANS=15182 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301610 PEPMASS=487.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NCCCC[C@H](N)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)27-16-13-12-14-18(25)22(31)28-21(30)17-19(26)24(33)34/h18-20,29H,2-17,25-26H2,1H3,(H,27,32)(H,33,34)(H,28,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=LVAIASITIVFWFZ-NFBCFJMWSA-N PUBMED=AP_194.mzML:scan:3124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301610 SCANS=15183 52.189178 1494.26001 56.27837 1294.609985 57.6464 1717.599976 58.06609 1906.849976 65.288589 1436.550049 72.045174 11304.950195 84.081284 3289.219971 86.097267 9524.879883 86.745087 1555.880005 102.055397 20626.869141 118.086693 1937.439941 129.101822 2420.620117 130.086426 31800.230469 139.464767 1881.599976 161.092361 4349.879883 173.092255 5811.779785 175.129105 4094.51001 175.144165 69975.03125 220.934494 2699.209961 229.154694 30735.269531 234.997787 1820.77002 257.149506 2505.070068 314.20636 4105.350098 363.375153 1718.660034 366.025055 1807.449951 413.277588 3524.709961 487.350189 6385.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016301612 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301612 SCANS=15184 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301614 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301614 SCANS=15185 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301616 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=AKSYTQQVYSASAL-AWEZNQCLSA-N PUBMED=AP_194.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301616 SCANS=15186 59.50148 1312.790039 72.081558 7339.52002 85.787262 1465.25 88.99054 1627.910034 103.054604 4447.189941 118.086678 1429.050049 119.073212 6387.5 120.081047 76052.476562 131.085693 2318.550049 144.543762 1505.02002 144.57991 1464.969971 146.059799 8549.660156 148.111938 29572.980469 164.07016 4275.569824 192.101852 135680.046875 220.097229 3344.040039 245.127731 2590.699951 337.444122 1542.869995 341.783051 1524.530029 348.170746 1691.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016301618 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_194.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301618 SCANS=15187 55.055401 1166.439941 59.26083 1133.76001 59.84436 1046.47998 63.03891 1060.780029 67.992401 1093.660034 70.065948 66222.828125 86.060677 3081.179932 90.055519 2714.629883 96.044777 1888.589966 98.096947 15791.19043 98.895699 1259.150024 113.071373 60408.460938 114.055313 40932.070312 115.087196 1844.390015 125.357826 1235.319946 139.05014 12944.19043 141.06572 8549.679688 141.102249 3486.800049 142.086349 215244.4375 159.076157 2207.790039 160.075943 3103.879883 162.527405 1361.560059 172.076294 2102.610107 185.092178 12347.480469 187.107773 4808.279785 189.102539 4387.620117 202.081909 3646.379883 207.893631 1390.369995 213.08725 3549.310059 231.097198 20648.839844 231.115952 2206.75 END IONS BEGIN IONS TITLE=CCMSLIB00016301620 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-NHCYSSNCSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301620 SCANS=15188 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301622 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(11(3)20)17(23)24/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=WXADXNWBPVFSSD-XBFCOCLRSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301622 SCANS=15189 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016301624 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-M PUBMED=AP_194.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301624 SCANS=15190 53.978859 1305.160034 56.05024 2131.620117 84.045082 30169.730469 93.609512 1338.839966 103.09111 1466.849976 112.076271 3104.139893 113.399437 1243.619995 120.218224 1263.51001 122.027077 5912.0 126.038162 1487.199951 128.07077 43202.800781 128.080307 2172.199951 130.049744 3669.409912 142.031982 6414.490234 148.042496 4097.72998 148.060165 2790.179932 156.065369 16837.619141 174.07608 34410.929688 181.073868 2947.909912 188.037811 5315.049805 202.071243 3037.189941 213.032761 6440.330078 215.048004 1844.780029 233.059738 3592.5 237.064392 3521.51001 238.632767 1514.810059 241.028564 3393.350098 241.063873 2149.22998 259.038055 1782.780029 259.074371 2150.379883 282.121338 28682.039062 292.088226 1570.569946 305.081085 2191.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016301626 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-3-6(2)9(15)11-4-8(14)12-7(5-13)10(16)17/h3,7,13H,4-5H2,1-2H3,(H,11,15)(H,12,14)(H,16,17)/b6-3+/t7-/m0/s1 INCHIAUX=BKWPFFJVWCIARL-ZAXDUSRUSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301626 SCANS=15191 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301628 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301628 SCANS=15192 51.355862 1137.910034 61.76334 1099.0 68.285912 1363.420044 72.154091 1215.660034 73.163307 1446.800049 74.517868 1303.569946 80.527687 1944.300049 80.559227 1188.530029 91.055367 1349.369995 103.055008 3955.639893 110.309807 1639.369995 114.034409 1589.290039 116.034767 2189.560059 119.073433 4870.160156 120.072403 2886.840088 120.081017 57923.738281 121.922333 1253.72998 125.164719 1344.949951 131.086227 3291.669922 134.916534 1381.189941 146.059845 8232.139648 148.11203 21256.980469 151.087692 1579.130005 164.070602 3004.51001 166.364151 1421.52002 176.074478 3033.409912 192.101807 88683.351562 245.77861 1499.410034 307.128326 7517.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016301629 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301629 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301629 SCANS=15193 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301631 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=WAXISLGWPLOEIS-ONGXEEELSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301631 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301631 SCANS=15194 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301633 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_194.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301633 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301633 SCANS=15195 55.055401 1166.439941 59.26083 1133.76001 59.84436 1046.47998 63.03891 1060.780029 67.992401 1093.660034 70.065948 66222.828125 86.060677 3081.179932 90.055519 2714.629883 96.044777 1888.589966 98.096947 15791.19043 98.895699 1259.150024 113.071373 60408.460938 114.055313 40932.070312 115.087196 1844.390015 125.357826 1235.319946 139.05014 12944.19043 141.06572 8549.679688 141.102249 3486.800049 142.086349 215244.4375 159.076157 2207.790039 160.075943 3103.879883 162.527405 1361.560059 172.076294 2102.610107 185.092178 12347.480469 187.107773 4808.279785 189.102539 4387.620117 202.081909 3646.379883 207.893631 1390.369995 213.08725 3549.310059 231.097198 20648.839844 231.115952 2206.75 END IONS BEGIN IONS TITLE=CCMSLIB00016301635 PEPMASS=291.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(20)17-12(15(21)16-9-13(18)19)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,21)(H,17,20)(H,18,19)/t12-/m0/s1 INCHIAUX=DJTHSTREGJEHKK-LBPRGKRZSA-N PUBMED=AP_194.mzML:scan:1997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301635 SCANS=15196 50.727169 1251.130005 51.400959 1245.26001 56.050098 1453.160034 61.011559 9047.980469 63.865971 1278.829956 81.990723 1334.27002 88.112648 2422.939941 102.416496 1327.290039 115.054718 1935.469971 116.070976 2671.120117 117.057327 3556.669922 128.070847 11752.80957 130.065247 20154.869141 132.080917 49425.328125 141.275253 1457.800049 142.06543 8096.240234 143.073166 3179.580078 144.081009 4051.060059 145.05217 3275.899902 145.088348 1478.47998 146.080872 2841.850098 157.075958 4702.169922 158.08403 14356.980469 158.0961 2262.840088 159.091782 59353.199219 160.075684 51596.378906 160.112137 1667.119995 167.060257 1761.02002 170.06015 15834.19043 170.096237 1932.329956 176.07399 22000.449219 185.070969 90233.796875 187.124298 2175.22998 197.128876 2666.689941 202.086502 32285.759766 203.081558 20469.650391 204.650314 1427.25 217.096695 3539.439941 231.112671 165131.5625 243.170578 8622.379883 245.091721 10836.950195 248.917618 1414.839966 259.108032 3927.060059 279.218872 1431.680054 294.11319 1480.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016301638 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301638 SCANS=15197 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301639 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301639 SCANS=15198 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301641 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301641 SCANS=15199 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301643 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-alanine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(12(18)14-9(4)13(19)20)15-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=DGUSSESBLHIVAM-ONGXEEELSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301643 SCANS=15200 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301645 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=BMFMUJQXIOVVAI-QBZZVYAZSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301645 SCANS=15201 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301648 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301648 SCANS=15202 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301649 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301649 SCANS=15203 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301651 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301651 SCANS=15204 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301653 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-6(13)3-4-8(14)11-5-9(15)12-7(2)10(16)17/h7H,3-5H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t7-/m0/s1 INCHIAUX=ASJQFPMPPKVRRS-ZETCQYMHSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301653 SCANS=15205 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301655 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301655 SCANS=15206 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301657 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-14(11-13-8-6-4-7-9-13)17(23)20-15(12-21)18(24)25/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=LPISCXQNUISKBD-GJZGRUSLSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301657 SCANS=15207 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301659 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-leucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=AHWGTURAFDABRZ-WDEREUQCSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301659 SCANS=15208 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301661 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=GJYPPTBFTOYUBT-ONGXEEELSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301661 SCANS=15209 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301663 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_194.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301663 SCANS=15210 55.055401 1166.439941 59.26083 1133.76001 59.84436 1046.47998 63.03891 1060.780029 67.992401 1093.660034 70.065948 66222.828125 86.060677 3081.179932 90.055519 2714.629883 96.044777 1888.589966 98.096947 15791.19043 98.895699 1259.150024 113.071373 60408.460938 114.055313 40932.070312 115.087196 1844.390015 125.357826 1235.319946 139.05014 12944.19043 141.06572 8549.679688 141.102249 3486.800049 142.086349 215244.4375 159.076157 2207.790039 160.075943 3103.879883 162.527405 1361.560059 172.076294 2102.610107 185.092178 12347.480469 187.107773 4808.279785 189.102539 4387.620117 202.081909 3646.379883 207.893631 1390.369995 213.08725 3549.310059 231.097198 20648.839844 231.115952 2206.75 END IONS BEGIN IONS TITLE=CCMSLIB00016301665 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)19-14(10-13-7-5-4-6-8-13)17(23)20-16(12(3)21)18(24)25/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=SBBUCLVYWQVVBB-INWMFGNUSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301665 SCANS=15211 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301667 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301667 SCANS=15212 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301669 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301669 SCANS=15213 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301671 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)18-13(16(22)17-11-15(20)21)10-12-7-5-4-6-8-12/h3-9,13H,2,10-11H2,1H3,(H,17,22)(H,18,19)(H,20,21)/b9-3+/t13-/m0/s1 INCHIAUX=DLOSCLQVEIRIEE-FOWFJEMPSA-N PUBMED=AP_194.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301671 SCANS=15214 63.21526 1356.290039 71.553902 1167.01001 80.948448 1706.060059 82.77375 1339.560059 90.977142 3983.350098 92.553596 1432.630005 114.888832 1684.810059 118.065521 2500.860107 126.645233 1322.0 130.065353 9149.610352 132.08075 27617.439453 142.065842 2378.139893 143.072983 1790.880005 144.080933 4727.189941 153.794174 1385.27002 154.376831 1554.189941 157.076477 1549.540039 158.084137 5378.120117 159.078598 2197.530029 159.091629 32107.25 160.075409 3696.399902 160.111404 2315.0 167.061295 1999.449951 170.059952 6416.779785 174.091675 6105.700195 185.070969 54835.570312 202.074905 1949.680054 203.08136 12013.019531 203.913925 1557.540039 216.102203 13379.719727 231.112686 98724.15625 233.834778 1779.569946 259.107666 7715.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016301673 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301673 SCANS=15215 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301675 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-14(10-13-7-5-4-6-8-13)17(23)20-15(11-21)18(24)25/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=FVSKEIJRLQUJPU-ZRNAQANOSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301675 SCANS=15216 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301678 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301678 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301678 SCANS=15217 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301680 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)21-15(18(25)22-16(11(3)23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,24)(H,22,25)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=JNDYMPBHINSSJK-RLCCDNCMSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301680 SCANS=15218 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301682 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301682 SCANS=15219 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301684 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301684 SCANS=15220 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301686 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(15-12(18)6-9(3)4)13(19)16-11(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=NAAMCBOMGNYRDS-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301686 SCANS=15221 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301688 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-3-11(2)15(20)17-10-14(19)18-13(16(21)22)9-12-7-5-4-6-8-12/h3-8,13H,9-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/b11-3+/t13-/m0/s1 INCHIAUX=NZJFSLAASYGMDG-TWXILYBASA-N PUBMED=AP_194.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301688 SCANS=15222 63.21526 1356.290039 71.553902 1167.01001 80.948448 1706.060059 82.77375 1339.560059 90.977142 3983.350098 92.553596 1432.630005 114.888832 1684.810059 118.065521 2500.860107 126.645233 1322.0 130.065353 9149.610352 132.08075 27617.439453 142.065842 2378.139893 143.072983 1790.880005 144.080933 4727.189941 153.794174 1385.27002 154.376831 1554.189941 157.076477 1549.540039 158.084137 5378.120117 159.078598 2197.530029 159.091629 32107.25 160.075409 3696.399902 160.111404 2315.0 167.061295 1999.449951 170.059952 6416.779785 174.091675 6105.700195 185.070969 54835.570312 202.074905 1949.680054 203.08136 12013.019531 203.913925 1557.540039 216.102203 13379.719727 231.112686 98724.15625 233.834778 1779.569946 259.107666 7715.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016301690 PEPMASS=592.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)35-29(18-14-15-24-34)32(40)36-30(33(41)42)25-26-20-22-28(38)23-21-26/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=OHMXVDZJIGKTFI-CZDRNHJDSA-N PUBMED=AP_194.mzML:scan:2376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301690 SCANS=15223 57.033001 1426.290039 63.06601 1911.439941 90.512917 2105.219971 106.677292 1890.189941 112.076302 3794.47998 128.107681 2675.48999 129.102386 44320.058594 148.379669 2036.640015 337.251923 2642.110107 382.309418 3548.189941 394.308472 3645.679932 412.322144 8386.44043 430.331696 3802.600098 443.567474 2025.790039 457.378113 3457.439941 475.392548 9696.820312 476.342834 2896.389893 521.392944 18130.259766 546.425415 3561.560059 592.432312 26548.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016301692 PEPMASS=592.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)35-29(18-14-15-24-34)32(40)36-30(33(41)42)25-26-20-22-28(38)23-21-26/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=OHMXVDZJIGKTFI-CZDRNHJDSA-N PUBMED=AP_194.mzML:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301692 SCANS=15224 95.98867 1641.339966 97.81617 1892.790039 98.245903 1887.280029 112.076027 9392.540039 114.091713 2514.810059 129.102325 17073.740234 138.752609 2321.72998 145.100952 2268.97998 156.414429 2276.209961 159.11644 2415.050049 174.161194 2432.590088 185.635605 1962.390015 197.249832 2062.939941 293.22644 3594.310059 297.968628 1876.76001 319.242279 2568.899902 394.309052 9129.44043 412.322327 10833.150391 430.33255 4807.879883 458.327515 4007.719971 475.387207 5759.5 476.337585 5373.120117 503.385162 4514.060059 521.395325 38708.671875 592.431458 32874.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016301694 PEPMASS=592.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)35-30(25-26-20-22-28(38)23-21-26)32(40)36-29(33(41)42)18-14-15-24-34/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=CPYXWTFHISDDAJ-CZDRNHJDSA-N PUBMED=AP_194.mzML:scan:2376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301694 SCANS=15225 57.033001 1426.290039 63.06601 1911.439941 90.512917 2105.219971 106.677292 1890.189941 112.076302 3794.47998 128.107681 2675.48999 129.102386 44320.058594 148.379669 2036.640015 337.251923 2642.110107 382.309418 3548.189941 394.308472 3645.679932 412.322144 8386.44043 430.331696 3802.600098 443.567474 2025.790039 457.378113 3457.439941 475.392548 9696.820312 476.342834 2896.389893 521.392944 18130.259766 546.425415 3561.560059 592.432312 26548.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016301696 PEPMASS=592.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)35-30(25-26-20-22-28(38)23-21-26)32(40)36-29(33(41)42)18-14-15-24-34/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=CPYXWTFHISDDAJ-CZDRNHJDSA-N PUBMED=AP_194.mzML:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301696 SCANS=15226 95.98867 1641.339966 97.81617 1892.790039 98.245903 1887.280029 112.076027 9392.540039 114.091713 2514.810059 129.102325 17073.740234 138.752609 2321.72998 145.100952 2268.97998 156.414429 2276.209961 159.11644 2415.050049 174.161194 2432.590088 185.635605 1962.390015 197.249832 2062.939941 293.22644 3594.310059 297.968628 1876.76001 319.242279 2568.899902 394.309052 9129.44043 412.322327 10833.150391 430.33255 4807.879883 458.327515 4007.719971 475.387207 5759.5 476.337585 5373.120117 503.385162 4514.060059 521.395325 38708.671875 592.431458 32874.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016301698 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=JINVPVVZLAKZFM-JFGNBEQYSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301698 SCANS=15227 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301700 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301700 SCANS=15228 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301702 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-tyrosine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-29(19-17-18-25-34)32(39)36-30(33(40)41)26-27-21-23-28(37)24-22-27/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=RYCWSFHKNOTLAU-KYJUHHDHSA-N PUBMED=AP_194.mzML:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301702 SCANS=15229 58.0658 1958.97998 67.092209 1658.849976 73.254143 2074.659912 77.3125 1670.089966 86.097069 5698.359863 90.977127 2319.72998 112.076134 3996.219971 119.086472 2060.699951 129.102417 29598.939453 159.117813 2589.48999 164.249252 2100.939941 174.160019 6857.930176 396.326569 5966.870117 414.280334 4186.299805 414.336517 86097.0 434.530457 2440.040039 459.393494 19135.619141 460.341461 23964.830078 505.399689 82062.507812 576.436768 57660.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016301704 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-tyrosine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-29(19-17-18-25-34)32(39)36-30(33(40)41)26-27-21-23-28(37)24-22-27/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=RYCWSFHKNOTLAU-KYJUHHDHSA-N PUBMED=AP_194.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301704 SCANS=15230 50.381458 1400.209961 50.735691 1639.77002 61.931641 1500.199951 62.94619 1934.26001 64.470886 1680.430054 69.369926 1814.27002 72.793533 1871.77002 76.11367 1921.310059 86.097 5546.490234 103.123268 2262.409912 112.076477 2863.5 129.102341 47589.390625 174.160309 5428.52002 203.814926 2108.620117 414.336609 32999.859375 459.394562 6562.959961 460.342072 49397.308594 478.984619 2179.0 505.399811 56848.839844 576.437805 45906.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016301706 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=VHNPSFJPERVJMR-RGUNJIMZSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301706 SCANS=15231 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016301708 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-16(12-13-7-9-14(23)10-8-13)18(25)22-15(19(26)27)6-3-4-11-20/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=HDLJMGOLDMMWBO-HOTGVXAUSA-N PUBMED=AP_194.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301708 SCANS=15232 50.137741 1273.26001 52.214958 1238.290039 53.874538 1204.390015 59.230438 1396.319946 72.081917 1460.900024 83.803596 1619.5 102.576973 1450.119995 105.689613 1424.130005 111.556129 1751.51001 117.058121 1536.170044 122.630013 1543.219971 130.065155 10333.69043 132.080826 25323.710938 142.065689 3849.129883 144.081284 3792.040039 157.076233 1908.589966 158.084961 6418.390137 159.091721 32958.960938 160.076385 1856.069946 169.077194 2188.219971 170.060226 5969.560059 185.070969 46478.21875 187.122879 1972.119995 200.963425 1444.51001 202.073471 2693.689941 203.081558 10738.200195 231.112762 116843.9375 252.647171 1554.880005 259.108063 17384.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016301710 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(15-11(17)8(3)16)12(18)14-9(13(19)20)5-6-21-4/h7,9-10H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=VMWXDPZMLBASRG-UWVGGRQHSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301710 SCANS=15233 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301712 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-3-6(2)9(16)12-7(5-13)10(17)11-4-8(14)15/h3,7,13H,4-5H2,1-2H3,(H,11,17)(H,12,16)(H,14,15)/b6-3+/t7-/m0/s1 INCHIAUX=WPHFJTSREVLOIS-ZAXDUSRUSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301712 SCANS=15234 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301714 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301714 SCANS=15235 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301716 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=XVHVCKXUWMOGEA-ZJUUUORDSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301716 SCANS=15236 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301718 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301718 SCANS=15237 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301720 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=KFIXYSMBSHOQDK-KBPBESRZSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301720 SCANS=15238 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016301722 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301722 SCANS=15239 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301724 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h3-4,7,13H,2,5-6H2,1H3,(H,11,17)(H,12,14)(H,15,16)/b4-3+/t7-/m0/s1 INCHIAUX=WEZBGKGIQUGANA-SDLBARTOSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301724 SCANS=15240 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301726 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)18-10-16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=IRNCEWMAULGNIQ-IAXJKZSUSA-N PUBMED=AP_194.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301726 SCANS=15241 59.50148 1312.790039 72.081558 7339.52002 85.787262 1465.25 88.99054 1627.910034 103.054604 4447.189941 118.086678 1429.050049 119.073212 6387.5 120.081047 76052.476562 131.085693 2318.550049 144.543762 1505.02002 144.57991 1464.969971 146.059799 8549.660156 148.111938 29572.980469 164.07016 4275.569824 192.101852 135680.046875 220.097229 3344.040039 245.127731 2590.699951 337.444122 1542.869995 341.783051 1524.530029 348.170746 1691.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016301728 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301728 SCANS=15242 51.355862 1137.910034 61.76334 1099.0 68.285912 1363.420044 72.154091 1215.660034 73.163307 1446.800049 74.517868 1303.569946 80.527687 1944.300049 80.559227 1188.530029 91.055367 1349.369995 103.055008 3955.639893 110.309807 1639.369995 114.034409 1589.290039 116.034767 2189.560059 119.073433 4870.160156 120.072403 2886.840088 120.081017 57923.738281 121.922333 1253.72998 125.164719 1344.949951 131.086227 3291.669922 134.916534 1381.189941 146.059845 8232.139648 148.11203 21256.980469 151.087692 1579.130005 164.070602 3004.51001 166.364151 1421.52002 176.074478 3033.409912 192.101807 88683.351562 245.77861 1499.410034 307.128326 7517.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016301730 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)20-15(11-21)17(23)19-14(18(24)25)10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=REGDXGIZVIMLPY-ZRNAQANOSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301730 SCANS=15243 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301732 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)21-12(2)18(25)22-16(19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=JBYSVXOEUCPRSR-LRDDRELGSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301732 SCANS=15244 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301734 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-7(5-21)10(17)13-6(11(18)19)4-9(15)16/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=YLPFXGKMUMCQJJ-BQBZGAKWSA-N PUBMED=AP_194.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301734 SCANS=15245 53.978859 1305.160034 56.05024 2131.620117 84.045082 30169.730469 93.609512 1338.839966 103.09111 1466.849976 112.076271 3104.139893 113.399437 1243.619995 120.218224 1263.51001 122.027077 5912.0 126.038162 1487.199951 128.07077 43202.800781 128.080307 2172.199951 130.049744 3669.409912 142.031982 6414.490234 148.042496 4097.72998 148.060165 2790.179932 156.065369 16837.619141 174.07608 34410.929688 181.073868 2947.909912 188.037811 5315.049805 202.071243 3037.189941 213.032761 6440.330078 215.048004 1844.780029 233.059738 3592.5 237.064392 3521.51001 238.632767 1514.810059 241.028564 3393.350098 241.063873 2149.22998 259.038055 1782.780029 259.074371 2150.379883 282.121338 28682.039062 292.088226 1570.569946 305.081085 2191.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016301736 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h3-4,7,13H,2,5-6H2,1H3,(H,11,17)(H,12,14)(H,15,16)/b4-3+/t7-/m1/s1 INCHIAUX=WEZBGKGIQUGANA-KGGZQZJCSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301736 SCANS=15246 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301738 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)8(5)16)12(18)15-10(7(3)4)13(19)20/h6-7,9-10H,1-5H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FYWSCGLUZXLSIL-UWVGGRQHSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301738 SCANS=15247 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301740 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)17-12(15(23)16-8-14(21)22)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,23)(H,17,20)(H,21,22)/t9?,12-/m0/s1 INCHIAUX=XNXZTQLMKKJTDG-ACGXKRRESA-N PUBMED=AP_194.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301740 SCANS=15248 51.355862 1137.910034 61.76334 1099.0 68.285912 1363.420044 72.154091 1215.660034 73.163307 1446.800049 74.517868 1303.569946 80.527687 1944.300049 80.559227 1188.530029 91.055367 1349.369995 103.055008 3955.639893 110.309807 1639.369995 114.034409 1589.290039 116.034767 2189.560059 119.073433 4870.160156 120.072403 2886.840088 120.081017 57923.738281 121.922333 1253.72998 125.164719 1344.949951 131.086227 3291.669922 134.916534 1381.189941 146.059845 8232.139648 148.11203 21256.980469 151.087692 1579.130005 164.070602 3004.51001 166.364151 1421.52002 176.074478 3033.409912 192.101807 88683.351562 245.77861 1499.410034 307.128326 7517.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016301742 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301742 SCANS=15249 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301744 PEPMASS=353.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(16(24)25)18-15(23)12(17-14(22)9(2)20)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=PFZCVQRMERPJAL-JCOFBHIZSA-N PUBMED=AP_194.mzML:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301744 SCANS=15250 80.9487 2134.47998 90.977173 3348.48999 93.070618 2011.040039 93.903343 1442.459961 95.840012 1474.400024 96.990181 1256.339966 103.054626 5451.790039 105.070213 1734.949951 116.0709 8056.759766 119.073273 6455.870117 120.081078 85290.226562 131.085602 3449.590088 136.075729 4538.069824 144.102081 21049.980469 146.05983 13467.19043 148.112015 28088.509766 164.070892 4883.049805 165.054382 1852.300049 169.440918 1711.380005 192.101868 114083.992188 197.509369 1549.060059 364.387573 1897.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016301746 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-6-4-3-5-10(15)13(20)17-11(8-18)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=UNLGTBZUWJGXCI-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301746 SCANS=15251 58.06361 1172.02002 58.06604 10495.94043 72.041641 2513.070068 72.045212 28003.300781 74.024391 2295.669922 76.552139 1495.680054 79.875908 1283.23999 82.848671 1297.910034 84.081528 11299.530273 85.510536 1662.099976 86.097054 23366.400391 87.630074 1474.26001 90.05529 3391.27002 95.917557 1500.920044 100.07608 2521.389893 102.055443 21180.050781 103.378677 1364.790039 118.086418 1633.410034 129.028992 1400.599976 129.102432 32803.699219 130.086105 12471.049805 146.044617 2306.129883 157.095779 2643.300049 157.133636 2244.600098 160.087814 1404.170044 173.092361 15648.959961 174.076157 4964.529785 175.144226 2358.040039 177.097733 1509.670044 197.281235 1424.780029 201.123383 59752.269531 202.10701 2569.580078 246.18161 2252.189941 273.144592 21805.800781 318.20224 105969.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016301748 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-lysine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)36-30(26-27-21-23-28(37)24-22-27)32(39)35-25-18-17-19-29(34)33(40)41/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=FSICNRDCSSXINB-KYJUHHDHSA-N PUBMED=AP_194.mzML:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301748 SCANS=15252 58.0658 1958.97998 67.092209 1658.849976 73.254143 2074.659912 77.3125 1670.089966 86.097069 5698.359863 90.977127 2319.72998 112.076134 3996.219971 119.086472 2060.699951 129.102417 29598.939453 159.117813 2589.48999 164.249252 2100.939941 174.160019 6857.930176 396.326569 5966.870117 414.280334 4186.299805 414.336517 86097.0 434.530457 2440.040039 459.393494 19135.619141 460.341461 23964.830078 505.399689 82062.507812 576.436768 57660.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016301750 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-tyrosine_L-lysine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)36-30(26-27-21-23-28(37)24-22-27)32(39)35-25-18-17-19-29(34)33(40)41/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=FSICNRDCSSXINB-KYJUHHDHSA-N PUBMED=AP_194.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301750 SCANS=15253 50.381458 1400.209961 50.735691 1639.77002 61.931641 1500.199951 62.94619 1934.26001 64.470886 1680.430054 69.369926 1814.27002 72.793533 1871.77002 76.11367 1921.310059 86.097 5546.490234 103.123268 2262.409912 112.076477 2863.5 129.102341 47589.390625 174.160309 5428.52002 203.814926 2108.620117 414.336609 32999.859375 459.394562 6562.959961 460.342072 49397.308594 478.984619 2179.0 505.399811 56848.839844 576.437805 45906.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016301752 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-30(26-27-19-12-11-13-20-27)32(39)36-29(33(40)41)23-17-18-25-34/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=UKPVCQPYWUTDKK-WYMOGZRNSA-N PUBMED=AP_194.mzML:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301752 SCANS=15254 58.0658 1958.97998 67.092209 1658.849976 73.254143 2074.659912 77.3125 1670.089966 86.097069 5698.359863 90.977127 2319.72998 112.076134 3996.219971 119.086472 2060.699951 129.102417 29598.939453 159.117813 2589.48999 164.249252 2100.939941 174.160019 6857.930176 396.326569 5966.870117 414.280334 4186.299805 414.336517 86097.0 434.530457 2440.040039 459.393494 19135.619141 460.341461 23964.830078 505.399689 82062.507812 576.436768 57660.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016301754 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-30(26-27-19-12-11-13-20-27)32(39)36-29(33(40)41)23-17-18-25-34/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=UKPVCQPYWUTDKK-WYMOGZRNSA-N PUBMED=AP_194.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301754 SCANS=15255 50.381458 1400.209961 50.735691 1639.77002 61.931641 1500.199951 62.94619 1934.26001 64.470886 1680.430054 69.369926 1814.27002 72.793533 1871.77002 76.11367 1921.310059 86.097 5546.490234 103.123268 2262.409912 112.076477 2863.5 129.102341 47589.390625 174.160309 5428.52002 203.814926 2108.620117 414.336609 32999.859375 459.394562 6562.959961 460.342072 49397.308594 478.984619 2179.0 505.399811 56848.839844 576.437805 45906.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016301756 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)15-10(8(3)16)12(18)14-9(13(19)20)5-6-21-4/h8-10,16H,1,5-6H2,2-4H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=JHLZNHNOTIGBTP-UTLUCORTSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301756 SCANS=15256 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301758 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-threonine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)9(15)11-4-7(14)12-8(6(3)13)10(16)17/h6,8,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,8+/m1/s1 INCHIAUX=NSBGQKGOOUBQOD-SVRRBLITSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301758 SCANS=15257 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301760 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16+/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QRYIVNKSSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301760 SCANS=15258 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301762 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(23)19-14(17(24)18-10-15(21)22)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11?,14-/m0/s1 INCHIAUX=JFMFZAXYRGUDSK-IAXJKZSUSA-N PUBMED=AP_194.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301762 SCANS=15259 59.50148 1312.790039 72.081558 7339.52002 85.787262 1465.25 88.99054 1627.910034 103.054604 4447.189941 118.086678 1429.050049 119.073212 6387.5 120.081047 76052.476562 131.085693 2318.550049 144.543762 1505.02002 144.57991 1464.969971 146.059799 8549.660156 148.111938 29572.980469 164.07016 4275.569824 192.101852 135680.046875 220.097229 3344.040039 245.127731 2590.699951 337.444122 1542.869995 341.783051 1524.530029 348.170746 1691.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016301764 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(17(23)24)19-16(22)13(18-15(21)11(3)20)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=WBBHZPOGGYMEMG-KBPBESRZSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301764 SCANS=15260 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016301766 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301766 SCANS=15261 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301768 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)22-16(12-13-7-9-14(23)10-8-13)18(25)21-11-4-3-6-15(20)19(26)27/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=SPUPLKRBQGKFEG-HOTGVXAUSA-N PUBMED=AP_194.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301768 SCANS=15262 50.137741 1273.26001 52.214958 1238.290039 53.874538 1204.390015 59.230438 1396.319946 72.081917 1460.900024 83.803596 1619.5 102.576973 1450.119995 105.689613 1424.130005 111.556129 1751.51001 117.058121 1536.170044 122.630013 1543.219971 130.065155 10333.69043 132.080826 25323.710938 142.065689 3849.129883 144.081284 3792.040039 157.076233 1908.589966 158.084961 6418.390137 159.091721 32958.960938 160.076385 1856.069946 169.077194 2188.219971 170.060226 5969.560059 185.070969 46478.21875 187.122879 1972.119995 200.963425 1444.51001 202.073471 2693.689941 203.081558 10738.200195 231.112762 116843.9375 252.647171 1554.880005 259.108063 17384.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016301770 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=PQRCENBUEQHKLU-WOKDRWNGSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301770 SCANS=15263 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301772 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301772 SCANS=15264 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301774 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301774 SCANS=15265 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301776 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-WOKDRWNGSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301776 SCANS=15266 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301778 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-29(23-17-18-25-34)32(39)36-30(33(40)41)26-27-19-12-11-13-20-27/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=KGHJBCVUCPEDQG-WYMOGZRNSA-N PUBMED=AP_194.mzML:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301778 SCANS=15267 58.0658 1958.97998 67.092209 1658.849976 73.254143 2074.659912 77.3125 1670.089966 86.097069 5698.359863 90.977127 2319.72998 112.076134 3996.219971 119.086472 2060.699951 129.102417 29598.939453 159.117813 2589.48999 164.249252 2100.939941 174.160019 6857.930176 396.326569 5966.870117 414.280334 4186.299805 414.336517 86097.0 434.530457 2440.040039 459.393494 19135.619141 460.341461 23964.830078 505.399689 82062.507812 576.436768 57660.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016301780 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-29(23-17-18-25-34)32(39)36-30(33(40)41)26-27-19-12-11-13-20-27/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=KGHJBCVUCPEDQG-WYMOGZRNSA-N PUBMED=AP_194.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301780 SCANS=15268 50.381458 1400.209961 50.735691 1639.77002 61.931641 1500.199951 62.94619 1934.26001 64.470886 1680.430054 69.369926 1814.27002 72.793533 1871.77002 76.11367 1921.310059 86.097 5546.490234 103.123268 2262.409912 112.076477 2863.5 129.102341 47589.390625 174.160309 5428.52002 203.814926 2108.620117 414.336609 32999.859375 459.394562 6562.959961 460.342072 49397.308594 478.984619 2179.0 505.399811 56848.839844 576.437805 45906.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016301782 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(19-15(21)11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=ILPBJUZFNDNZQK-KBPBESRZSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301782 SCANS=15269 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016301784 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301784 SCANS=15270 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301786 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301786 SCANS=15271 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301788 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301788 SCANS=15272 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301790 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301790 SCANS=15273 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301792 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-threonine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)7(3)4)12(18)15-10(8(5)16)13(19)20/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=UZSZFWGQUZAQQU-UTLUCORTSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301792 SCANS=15274 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301794 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301794 SCANS=15275 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301796 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301796 SCANS=15276 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301798 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=DGMDSOCJUXXXDX-IYZHVSIOSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301798 SCANS=15277 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301800 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_194.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301800 SCANS=15278 55.055401 1166.439941 59.26083 1133.76001 59.84436 1046.47998 63.03891 1060.780029 67.992401 1093.660034 70.065948 66222.828125 86.060677 3081.179932 90.055519 2714.629883 96.044777 1888.589966 98.096947 15791.19043 98.895699 1259.150024 113.071373 60408.460938 114.055313 40932.070312 115.087196 1844.390015 125.357826 1235.319946 139.05014 12944.19043 141.06572 8549.679688 141.102249 3486.800049 142.086349 215244.4375 159.076157 2207.790039 160.075943 3103.879883 162.527405 1361.560059 172.076294 2102.610107 185.092178 12347.480469 187.107773 4808.279785 189.102539 4387.620117 202.081909 3646.379883 207.893631 1390.369995 213.08725 3549.310059 231.097198 20648.839844 231.115952 2206.75 END IONS BEGIN IONS TITLE=CCMSLIB00016301802 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301802 SCANS=15279 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301804 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301804 SCANS=15280 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301806 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_194.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301806 SCANS=15281 51.355862 1137.910034 61.76334 1099.0 68.285912 1363.420044 72.154091 1215.660034 73.163307 1446.800049 74.517868 1303.569946 80.527687 1944.300049 80.559227 1188.530029 91.055367 1349.369995 103.055008 3955.639893 110.309807 1639.369995 114.034409 1589.290039 116.034767 2189.560059 119.073433 4870.160156 120.072403 2886.840088 120.081017 57923.738281 121.922333 1253.72998 125.164719 1344.949951 131.086227 3291.669922 134.916534 1381.189941 146.059845 8232.139648 148.11203 21256.980469 151.087692 1579.130005 164.070602 3004.51001 166.364151 1421.52002 176.074478 3033.409912 192.101807 88683.351562 245.77861 1499.410034 307.128326 7517.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016301808 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)15-5-3-4-10(15)12(18)14-9(7-16)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FGILRVCDJBOHSA-UWVGGRQHSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301808 SCANS=15282 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301810 PEPMASS=291.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(19)16-9-13(18)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=BXKNAXPTGOHKJJ-LBPRGKRZSA-N PUBMED=AP_194.mzML:scan:1997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301810 SCANS=15283 50.727169 1251.130005 51.400959 1245.26001 56.050098 1453.160034 61.011559 9047.980469 63.865971 1278.829956 81.990723 1334.27002 88.112648 2422.939941 102.416496 1327.290039 115.054718 1935.469971 116.070976 2671.120117 117.057327 3556.669922 128.070847 11752.80957 130.065247 20154.869141 132.080917 49425.328125 141.275253 1457.800049 142.06543 8096.240234 143.073166 3179.580078 144.081009 4051.060059 145.05217 3275.899902 145.088348 1478.47998 146.080872 2841.850098 157.075958 4702.169922 158.08403 14356.980469 158.0961 2262.840088 159.091782 59353.199219 160.075684 51596.378906 160.112137 1667.119995 167.060257 1761.02002 170.06015 15834.19043 170.096237 1932.329956 176.07399 22000.449219 185.070969 90233.796875 187.124298 2175.22998 197.128876 2666.689941 202.086502 32285.759766 203.081558 20469.650391 204.650314 1427.25 217.096695 3539.439941 231.112671 165131.5625 243.170578 8622.379883 245.091721 10836.950195 248.917618 1414.839966 259.108032 3927.060059 279.218872 1431.680054 294.11319 1480.890015 END IONS BEGIN IONS TITLE=CCMSLIB00016301812 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301812 SCANS=15284 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301814 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301814 SCANS=15285 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301816 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301816 SCANS=15286 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301818 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=IZITZBFXGZREOG-AAMHRNTLSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301818 SCANS=15287 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016301820 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)19-14(17(24)18-10-16(22)23)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AOHCJOYVANEIJK-IAXJKZSUSA-N PUBMED=AP_194.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301820 SCANS=15288 59.50148 1312.790039 72.081558 7339.52002 85.787262 1465.25 88.99054 1627.910034 103.054604 4447.189941 118.086678 1429.050049 119.073212 6387.5 120.081047 76052.476562 131.085693 2318.550049 144.543762 1505.02002 144.57991 1464.969971 146.059799 8549.660156 148.111938 29572.980469 164.07016 4275.569824 192.101852 135680.046875 220.097229 3344.040039 245.127731 2590.699951 337.444122 1542.869995 341.783051 1524.530029 348.170746 1691.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016301822 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301822 SCANS=15289 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301824 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301824 SCANS=15290 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301827 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301827 SCANS=15291 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301829 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-N PUBMED=AP_194.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301829 SCANS=15292 53.978859 1305.160034 56.05024 2131.620117 84.045082 30169.730469 93.609512 1338.839966 103.09111 1466.849976 112.076271 3104.139893 113.399437 1243.619995 120.218224 1263.51001 122.027077 5912.0 126.038162 1487.199951 128.07077 43202.800781 128.080307 2172.199951 130.049744 3669.409912 142.031982 6414.490234 148.042496 4097.72998 148.060165 2790.179932 156.065369 16837.619141 174.07608 34410.929688 181.073868 2947.909912 188.037811 5315.049805 202.071243 3037.189941 213.032761 6440.330078 215.048004 1844.780029 233.059738 3592.5 237.064392 3521.51001 238.632767 1514.810059 241.028564 3393.350098 241.063873 2149.22998 259.038055 1782.780029 259.074371 2150.379883 282.121338 28682.039062 292.088226 1570.569946 305.081085 2191.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016301831 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-N PUBMED=AP_194.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301831 SCANS=15293 53.978859 1305.160034 56.05024 2131.620117 84.045082 30169.730469 93.609512 1338.839966 103.09111 1466.849976 112.076271 3104.139893 113.399437 1243.619995 120.218224 1263.51001 122.027077 5912.0 126.038162 1487.199951 128.07077 43202.800781 128.080307 2172.199951 130.049744 3669.409912 142.031982 6414.490234 148.042496 4097.72998 148.060165 2790.179932 156.065369 16837.619141 174.07608 34410.929688 181.073868 2947.909912 188.037811 5315.049805 202.071243 3037.189941 213.032761 6440.330078 215.048004 1844.780029 233.059738 3592.5 237.064392 3521.51001 238.632767 1514.810059 241.028564 3393.350098 241.063873 2149.22998 259.038055 1782.780029 259.074371 2150.379883 282.121338 28682.039062 292.088226 1570.569946 305.081085 2191.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016301833 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-11(2)16(18(24)25)20-17(23)14(19-15(22)9-12(3)21)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,16-/m0/s1 INCHIAUX=VMBMLGZMFGYENQ-DBQWNMKUSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301833 SCANS=15294 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301835 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-10(2)14(19)17-11(3)15(20)18-13(16(21)22)9-12-7-5-4-6-8-12/h4-8,11,13H,1,9H2,2-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LHZYCYZRXVWDTG-AAEUAGOBSA-N PUBMED=AP_194.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301835 SCANS=15295 63.21526 1356.290039 71.553902 1167.01001 80.948448 1706.060059 82.77375 1339.560059 90.977142 3983.350098 92.553596 1432.630005 114.888832 1684.810059 118.065521 2500.860107 126.645233 1322.0 130.065353 9149.610352 132.08075 27617.439453 142.065842 2378.139893 143.072983 1790.880005 144.080933 4727.189941 153.794174 1385.27002 154.376831 1554.189941 157.076477 1549.540039 158.084137 5378.120117 159.078598 2197.530029 159.091629 32107.25 160.075409 3696.399902 160.111404 2315.0 167.061295 1999.449951 170.059952 6416.779785 174.091675 6105.700195 185.070969 54835.570312 202.074905 1949.680054 203.08136 12013.019531 203.913925 1557.540039 216.102203 13379.719727 231.112686 98724.15625 233.834778 1779.569946 259.107666 7715.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016301837 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301837 SCANS=15296 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301839 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301839 SCANS=15297 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301841 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301841 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301841 SCANS=15298 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301843 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301843 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301843 SCANS=15299 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301845 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301845 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301845 SCANS=15300 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301847 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-7(4-21)10(18)13-6(11(19)20)3-9(16)17/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=VNUASZHJXYIINN-BYRXKDITSA-N PUBMED=AP_194.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301847 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301847 SCANS=15301 53.978859 1305.160034 56.05024 2131.620117 84.045082 30169.730469 93.609512 1338.839966 103.09111 1466.849976 112.076271 3104.139893 113.399437 1243.619995 120.218224 1263.51001 122.027077 5912.0 126.038162 1487.199951 128.07077 43202.800781 128.080307 2172.199951 130.049744 3669.409912 142.031982 6414.490234 148.042496 4097.72998 148.060165 2790.179932 156.065369 16837.619141 174.07608 34410.929688 181.073868 2947.909912 188.037811 5315.049805 202.071243 3037.189941 213.032761 6440.330078 215.048004 1844.780029 233.059738 3592.5 237.064392 3521.51001 238.632767 1514.810059 241.028564 3393.350098 241.063873 2149.22998 259.038055 1782.780029 259.074371 2150.379883 282.121338 28682.039062 292.088226 1570.569946 305.081085 2191.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016301849 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(22-17(24)11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WSSFRLVRUGXEBM-HOTGVXAUSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301849 SCANS=15302 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301851 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=QZDHBVPWASQSQV-AWEZNQCLSA-N PUBMED=AP_194.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301851 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301851 SCANS=15303 59.50148 1312.790039 72.081558 7339.52002 85.787262 1465.25 88.99054 1627.910034 103.054604 4447.189941 118.086678 1429.050049 119.073212 6387.5 120.081047 76052.476562 131.085693 2318.550049 144.543762 1505.02002 144.57991 1464.969971 146.059799 8549.660156 148.111938 29572.980469 164.07016 4275.569824 192.101852 135680.046875 220.097229 3344.040039 245.127731 2590.699951 337.444122 1542.869995 341.783051 1524.530029 348.170746 1691.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016301853 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)20-16(12(3)21)17(23)19-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=RDTVPPGCGHEVAV-INWMFGNUSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301853 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301853 SCANS=15304 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301855 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-VHSXEESVSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301855 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301855 SCANS=15305 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301857 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-tyrosine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-25-18-17-19-29(34)32(39)36-30(33(40)41)26-27-21-23-28(37)24-22-27/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=CEYMHFZWEOSCLV-KYJUHHDHSA-N PUBMED=AP_194.mzML:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301857 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301857 SCANS=15306 58.0658 1958.97998 67.092209 1658.849976 73.254143 2074.659912 77.3125 1670.089966 86.097069 5698.359863 90.977127 2319.72998 112.076134 3996.219971 119.086472 2060.699951 129.102417 29598.939453 159.117813 2589.48999 164.249252 2100.939941 174.160019 6857.930176 396.326569 5966.870117 414.280334 4186.299805 414.336517 86097.0 434.530457 2440.040039 459.393494 19135.619141 460.341461 23964.830078 505.399689 82062.507812 576.436768 57660.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016301859 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-lysine_L-tyrosine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31(38)35-25-18-17-19-29(34)32(39)36-30(33(40)41)26-27-21-23-28(37)24-22-27/h21-24,29-30,37H,2-20,25-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t29-,30-/m0/s1 INCHIAUX=CEYMHFZWEOSCLV-KYJUHHDHSA-N PUBMED=AP_194.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301859 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301859 SCANS=15307 50.381458 1400.209961 50.735691 1639.77002 61.931641 1500.199951 62.94619 1934.26001 64.470886 1680.430054 69.369926 1814.27002 72.793533 1871.77002 76.11367 1921.310059 86.097 5546.490234 103.123268 2262.409912 112.076477 2863.5 129.102341 47589.390625 174.160309 5428.52002 203.814926 2108.620117 414.336609 32999.859375 459.394562 6562.959961 460.342072 49397.308594 478.984619 2179.0 505.399811 56848.839844 576.437805 45906.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016301861 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-M PUBMED=AP_194.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301861 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301861 SCANS=15308 53.978859 1305.160034 56.05024 2131.620117 84.045082 30169.730469 93.609512 1338.839966 103.09111 1466.849976 112.076271 3104.139893 113.399437 1243.619995 120.218224 1263.51001 122.027077 5912.0 126.038162 1487.199951 128.07077 43202.800781 128.080307 2172.199951 130.049744 3669.409912 142.031982 6414.490234 148.042496 4097.72998 148.060165 2790.179932 156.065369 16837.619141 174.07608 34410.929688 181.073868 2947.909912 188.037811 5315.049805 202.071243 3037.189941 213.032761 6440.330078 215.048004 1844.780029 233.059738 3592.5 237.064392 3521.51001 238.632767 1514.810059 241.028564 3393.350098 241.063873 2149.22998 259.038055 1782.780029 259.074371 2150.379883 282.121338 28682.039062 292.088226 1570.569946 305.081085 2191.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016301863 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301863 SCANS=15309 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301865 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-AAMHRNTLSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301865 SCANS=15310 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016301867 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301867 SCANS=15311 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301869 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301869 SCANS=15312 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301871 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301871 SCANS=15313 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301873 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)17-11(8-18)13(20)16-6-4-3-5-10(15)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=YRHYTRAYXUHQNK-WDEREUQCSA-N PUBMED=AP_194.mzML:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301873 SCANS=15314 58.06361 1172.02002 58.06604 10495.94043 72.041641 2513.070068 72.045212 28003.300781 74.024391 2295.669922 76.552139 1495.680054 79.875908 1283.23999 82.848671 1297.910034 84.081528 11299.530273 85.510536 1662.099976 86.097054 23366.400391 87.630074 1474.26001 90.05529 3391.27002 95.917557 1500.920044 100.07608 2521.389893 102.055443 21180.050781 103.378677 1364.790039 118.086418 1633.410034 129.028992 1400.599976 129.102432 32803.699219 130.086105 12471.049805 146.044617 2306.129883 157.095779 2643.300049 157.133636 2244.600098 160.087814 1404.170044 173.092361 15648.959961 174.076157 4964.529785 175.144226 2358.040039 177.097733 1509.670044 197.281235 1424.780029 201.123383 59752.269531 202.10701 2569.580078 246.18161 2252.189941 273.144592 21805.800781 318.20224 105969.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016301875 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)20-15(17(23)19-12(3)18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=GMGUSXUAPVGLJU-LBBQAWJBSA-N PUBMED=AP_194.mzML:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301875 SCANS=15315 52.56086 1245.23999 69.070976 1808.98999 86.097076 21997.410156 90.977913 1706.380005 91.054337 1823.5 93.070442 2944.560059 98.119507 1715.910034 103.054527 6549.379883 105.070137 3223.300049 118.065582 1750.869995 118.956497 1444.400024 119.072891 7955.790039 120.081017 95886.78125 131.085342 4034.409912 132.102036 2149.27002 146.060211 12316.320312 148.112045 36641.171875 158.118408 1883.560059 164.070312 5511.850098 192.101807 147426.1875 211.5858 1525.76001 220.096359 3758.060059 232.882126 1593.060059 310.196472 1552.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016301877 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)12-7(4-13)9(15)11-6(3)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=BBMAUZSHFFSPGG-BQBZGAKWSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301877 SCANS=15316 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301878 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(22)18-10-15(21)19-14(17(23)24)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=UDMJNRNOWKLIEJ-IAXJKZSUSA-N PUBMED=AP_194.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301878 SCANS=15317 59.50148 1312.790039 72.081558 7339.52002 85.787262 1465.25 88.99054 1627.910034 103.054604 4447.189941 118.086678 1429.050049 119.073212 6387.5 120.081047 76052.476562 131.085693 2318.550049 144.543762 1505.02002 144.57991 1464.969971 146.059799 8549.660156 148.111938 29572.980469 164.07016 4275.569824 192.101852 135680.046875 220.097229 3344.040039 245.127731 2590.699951 337.444122 1542.869995 341.783051 1524.530029 348.170746 1691.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016301880 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-proline (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=OVTVHEXOMGMSRN-ZJUUUORDSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301880 SCANS=15318 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301882 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301882 SCANS=15319 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301884 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301884 SCANS=15320 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301886 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301886 SCANS=15321 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301888 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-13(8-11-3-5-12(22)6-4-11)16(24)19-14(9-20)17(25)26/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=CJXZOCHAHUFNQS-KBPBESRZSA-N PUBMED=AP_194.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301888 SCANS=15322 51.07394 1156.650024 64.791901 1611.290039 69.613403 1271.97998 84.044922 4445.490234 91.054733 1528.930054 92.546738 1527.180054 93.07074 2103.129883 102.055473 3670.969971 103.054588 5000.560059 105.070061 2019.790039 119.073029 6797.740234 120.081009 74064.242188 128.070709 4039.790039 130.050186 1892.619995 131.085312 4670.850098 139.917557 1365.630005 146.060028 9107.709961 148.060364 4784.220215 148.112091 25141.25 156.065247 2127.47998 164.070786 4561.959961 164.496628 1539.949951 174.076263 4411.080078 174.652527 1552.079956 192.101868 107254.789062 220.096939 3534.699951 240.027664 1605.280029 333.165161 1748.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301891 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(12-9(16)6(3)13)10(17)11-4-7(14)15/h5,8H,4H2,1-3H3,(H,11,17)(H,12,16)(H,14,15)/t8-/m0/s1 INCHIAUX=PXBHEHLUNDFGEN-QMMMGPOBSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301891 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301891 SCANS=15323 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301893 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-10(5-3-4-6-15)13(20)17-11(8-18)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=XRSYSILUYOBZBX-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301893 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301893 SCANS=15324 58.06361 1172.02002 58.06604 10495.94043 72.041641 2513.070068 72.045212 28003.300781 74.024391 2295.669922 76.552139 1495.680054 79.875908 1283.23999 82.848671 1297.910034 84.081528 11299.530273 85.510536 1662.099976 86.097054 23366.400391 87.630074 1474.26001 90.05529 3391.27002 95.917557 1500.920044 100.07608 2521.389893 102.055443 21180.050781 103.378677 1364.790039 118.086418 1633.410034 129.028992 1400.599976 129.102432 32803.699219 130.086105 12471.049805 146.044617 2306.129883 157.095779 2643.300049 157.133636 2244.600098 160.087814 1404.170044 173.092361 15648.959961 174.076157 4964.529785 175.144226 2358.040039 177.097733 1509.670044 197.281235 1424.780029 201.123383 59752.269531 202.10701 2569.580078 246.18161 2252.189941 273.144592 21805.800781 318.20224 105969.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016301895 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-15(11-21)17(23)20-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15+/m0/s1 INCHIAUX=AHYLDXZTIVOTRX-JQXSQYPDSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301895 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301895 SCANS=15325 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301897 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301897 SCANS=15326 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301899 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301899 SCANS=15327 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301901 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-alanine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)12-7(4-13)9(15)11-6(3)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,7+/m0/s1 INCHIAUX=BBMAUZSHFFSPGG-NKWVEPMBSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301901 SCANS=15328 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301903 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16+/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-ABUMPJRPSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301903 SCANS=15329 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301904 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tryptophan_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(19(26)27)22-18(25)15(21-17(24)11(3)23)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=NGQZSGQLNNHELC-HOTGVXAUSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301904 SCANS=15330 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301906 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301906 SCANS=15331 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301908 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301908 SCANS=15332 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301910 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-25-18-17-23-29(34)32(39)36-30(33(40)41)26-27-19-12-11-13-20-27/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=YQUWRXPFPWJZBR-WYMOGZRNSA-N PUBMED=AP_194.mzML:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301910 SCANS=15333 58.0658 1958.97998 67.092209 1658.849976 73.254143 2074.659912 77.3125 1670.089966 86.097069 5698.359863 90.977127 2319.72998 112.076134 3996.219971 119.086472 2060.699951 129.102417 29598.939453 159.117813 2589.48999 164.249252 2100.939941 174.160019 6857.930176 396.326569 5966.870117 414.280334 4186.299805 414.336517 86097.0 434.530457 2440.040039 459.393494 19135.619141 460.341461 23964.830078 505.399689 82062.507812 576.436768 57660.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016301912 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)35-25-18-17-23-29(34)32(39)36-30(33(40)41)26-27-19-12-11-13-20-27/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,38)(H,36,39)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=YQUWRXPFPWJZBR-WYMOGZRNSA-N PUBMED=AP_194.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301912 SCANS=15334 50.381458 1400.209961 50.735691 1639.77002 61.931641 1500.199951 62.94619 1934.26001 64.470886 1680.430054 69.369926 1814.27002 72.793533 1871.77002 76.11367 1921.310059 86.097 5546.490234 103.123268 2262.409912 112.076477 2863.5 129.102341 47589.390625 174.160309 5428.52002 203.814926 2108.620117 414.336609 32999.859375 459.394562 6562.959961 460.342072 49397.308594 478.984619 2179.0 505.399811 56848.839844 576.437805 45906.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016301914 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZCIAOLNZRJENOT-WFASDCNBSA-N PUBMED=AP_194.mzML:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301914 SCANS=15335 52.56086 1245.23999 69.070976 1808.98999 86.097076 21997.410156 90.977913 1706.380005 91.054337 1823.5 93.070442 2944.560059 98.119507 1715.910034 103.054527 6549.379883 105.070137 3223.300049 118.065582 1750.869995 118.956497 1444.400024 119.072891 7955.790039 120.081017 95886.78125 131.085342 4034.409912 132.102036 2149.27002 146.060211 12316.320312 148.112045 36641.171875 158.118408 1883.560059 164.070312 5511.850098 192.101807 147426.1875 211.5858 1525.76001 220.096359 3758.060059 232.882126 1593.060059 310.196472 1552.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016301916 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)19-12(3)17(23)20-15(18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=RMPPRMPPAUSLEC-LBBQAWJBSA-N PUBMED=AP_194.mzML:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301916 SCANS=15336 52.56086 1245.23999 69.070976 1808.98999 86.097076 21997.410156 90.977913 1706.380005 91.054337 1823.5 93.070442 2944.560059 98.119507 1715.910034 103.054527 6549.379883 105.070137 3223.300049 118.065582 1750.869995 118.956497 1444.400024 119.072891 7955.790039 120.081017 95886.78125 131.085342 4034.409912 132.102036 2149.27002 146.060211 12316.320312 148.112045 36641.171875 158.118408 1883.560059 164.070312 5511.850098 192.101807 147426.1875 211.5858 1525.76001 220.096359 3758.060059 232.882126 1593.060059 310.196472 1552.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016301918 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301918 SCANS=15337 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301920 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=VZUIYHVPODNAGB-WFASDCNBSA-N PUBMED=AP_194.mzML:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301920 SCANS=15338 52.56086 1245.23999 69.070976 1808.98999 86.097076 21997.410156 90.977913 1706.380005 91.054337 1823.5 93.070442 2944.560059 98.119507 1715.910034 103.054527 6549.379883 105.070137 3223.300049 118.065582 1750.869995 118.956497 1444.400024 119.072891 7955.790039 120.081017 95886.78125 131.085342 4034.409912 132.102036 2149.27002 146.060211 12316.320312 148.112045 36641.171875 158.118408 1883.560059 164.070312 5511.850098 192.101807 147426.1875 211.5858 1525.76001 220.096359 3758.060059 232.882126 1593.060059 310.196472 1552.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016301922 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_194.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301922 SCANS=15339 51.355862 1137.910034 61.76334 1099.0 68.285912 1363.420044 72.154091 1215.660034 73.163307 1446.800049 74.517868 1303.569946 80.527687 1944.300049 80.559227 1188.530029 91.055367 1349.369995 103.055008 3955.639893 110.309807 1639.369995 114.034409 1589.290039 116.034767 2189.560059 119.073433 4870.160156 120.072403 2886.840088 120.081017 57923.738281 121.922333 1253.72998 125.164719 1344.949951 131.086227 3291.669922 134.916534 1381.189941 146.059845 8232.139648 148.11203 21256.980469 151.087692 1579.130005 164.070602 3004.51001 166.364151 1421.52002 176.074478 3033.409912 192.101807 88683.351562 245.77861 1499.410034 307.128326 7517.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016301924 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301924 SCANS=15340 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301926 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301926 SCANS=15341 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301928 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301928 SCANS=15342 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301930 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301930 SCANS=15343 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301932 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-KBPBESRZSA-N PUBMED=AP_194.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301932 SCANS=15344 51.07394 1156.650024 64.791901 1611.290039 69.613403 1271.97998 84.044922 4445.490234 91.054733 1528.930054 92.546738 1527.180054 93.07074 2103.129883 102.055473 3670.969971 103.054588 5000.560059 105.070061 2019.790039 119.073029 6797.740234 120.081009 74064.242188 128.070709 4039.790039 130.050186 1892.619995 131.085312 4670.850098 139.917557 1365.630005 146.060028 9107.709961 148.060364 4784.220215 148.112091 25141.25 156.065247 2127.47998 164.070786 4561.959961 164.496628 1539.949951 174.076263 4411.080078 174.652527 1552.079956 192.101868 107254.789062 220.096939 3534.699951 240.027664 1605.280029 333.165161 1748.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301934 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301934 SCANS=15345 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301936 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-AWAZDUCLSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301936 SCANS=15346 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301938 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)11-5-9(15)12-7(6-13)10(16)17/h3-4,7,13H,2,5-6H2,1H3,(H,11,14)(H,12,15)(H,16,17)/b4-3+/t7-/m0/s1 INCHIAUX=JMCGCTZEKRIISI-SDLBARTOSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301938 SCANS=15347 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301940 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301940 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301940 SCANS=15348 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016301942 PEPMASS=487.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NC(=O)C[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)28-21(30)17-19(26)22(31)27-16-13-12-14-18(25)24(33)34/h18-20,29H,2-17,25-26H2,1H3,(H,27,31)(H,33,34)(H,28,30,32)/t18-,19-,20?/m0/s1 INCHIAUX=BPSGXSBPUPZMRK-NFBCFJMWSA-N PUBMED=AP_194.mzML:scan:3124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301942 SCANS=15349 52.189178 1494.26001 56.27837 1294.609985 57.6464 1717.599976 58.06609 1906.849976 65.288589 1436.550049 72.045174 11304.950195 84.081284 3289.219971 86.097267 9524.879883 86.745087 1555.880005 102.055397 20626.869141 118.086693 1937.439941 129.101822 2420.620117 130.086426 31800.230469 139.464767 1881.599976 161.092361 4349.879883 173.092255 5811.779785 175.129105 4094.51001 175.144165 69975.03125 220.934494 2699.209961 229.154694 30735.269531 234.997787 1820.77002 257.149506 2505.070068 314.20636 4105.350098 363.375153 1718.660034 366.025055 1807.449951 413.277588 3524.709961 487.350189 6385.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016301944 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tryptophan_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)22-16(18(25)21-12(2)19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=LQFMXUCCWCSNJQ-LRDDRELGSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301944 SCANS=15350 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301946 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)16-8-14(21)17-12(15(22)23)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,20)(H,17,21)(H,22,23)/t9?,12-/m0/s1 INCHIAUX=PCVNIPLUTWYCJS-ACGXKRRESA-N PUBMED=AP_194.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301946 SCANS=15351 51.355862 1137.910034 61.76334 1099.0 68.285912 1363.420044 72.154091 1215.660034 73.163307 1446.800049 74.517868 1303.569946 80.527687 1944.300049 80.559227 1188.530029 91.055367 1349.369995 103.055008 3955.639893 110.309807 1639.369995 114.034409 1589.290039 116.034767 2189.560059 119.073433 4870.160156 120.072403 2886.840088 120.081017 57923.738281 121.922333 1253.72998 125.164719 1344.949951 131.086227 3291.669922 134.916534 1381.189941 146.059845 8232.139648 148.11203 21256.980469 151.087692 1579.130005 164.070602 3004.51001 166.364151 1421.52002 176.074478 3033.409912 192.101807 88683.351562 245.77861 1499.410034 307.128326 7517.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016301948 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PKQFSEAAESCZTD-HOTGVXAUSA-N PUBMED=AP_194.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301948 SCANS=15352 50.137741 1273.26001 52.214958 1238.290039 53.874538 1204.390015 59.230438 1396.319946 72.081917 1460.900024 83.803596 1619.5 102.576973 1450.119995 105.689613 1424.130005 111.556129 1751.51001 117.058121 1536.170044 122.630013 1543.219971 130.065155 10333.69043 132.080826 25323.710938 142.065689 3849.129883 144.081284 3792.040039 157.076233 1908.589966 158.084961 6418.390137 159.091721 32958.960938 160.076385 1856.069946 169.077194 2188.219971 170.060226 5969.560059 185.070969 46478.21875 187.122879 1972.119995 200.963425 1444.51001 202.073471 2693.689941 203.081558 10738.200195 231.112762 116843.9375 252.647171 1554.880005 259.108063 17384.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016301950 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-3-6(2)9(16)12-7(5-13)10(17)11-4-8(14)15/h3,7,13H,4-5H2,1-2H3,(H,11,17)(H,12,16)(H,14,15)/b6-3+/t7-/m1/s1 INCHIAUX=WPHFJTSREVLOIS-XUTFHDRNSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301950 SCANS=15353 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301952 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)19-12(3)17(23)20-15(18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=QIFMMMQOWAMFTO-LBBQAWJBSA-N PUBMED=AP_194.mzML:scan:1938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301952 SCANS=15354 52.56086 1245.23999 69.070976 1808.98999 86.097076 21997.410156 90.977913 1706.380005 91.054337 1823.5 93.070442 2944.560059 98.119507 1715.910034 103.054527 6549.379883 105.070137 3223.300049 118.065582 1750.869995 118.956497 1444.400024 119.072891 7955.790039 120.081017 95886.78125 131.085342 4034.409912 132.102036 2149.27002 146.060211 12316.320312 148.112045 36641.171875 158.118408 1883.560059 164.070312 5511.850098 192.101807 147426.1875 211.5858 1525.76001 220.096359 3758.060059 232.882126 1593.060059 310.196472 1552.109985 END IONS BEGIN IONS TITLE=CCMSLIB00016301954 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301954 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301954 SCANS=15355 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301956 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=RXAYUNVPODXIGI-VHSXEESVSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301956 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301956 SCANS=15356 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301958 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11+/m1/s1 INCHIAUX=DGMDSOCJUXXXDX-WUIGSMQYSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301958 SCANS=15357 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301960 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=AIPNZTFXTDZEHB-KOLCDFICSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301960 SCANS=15358 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301962 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301962 SCANS=15359 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301964 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301964 SCANS=15360 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016301966 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-proline (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=OVTVHEXOMGMSRN-UWVGGRQHSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301966 SCANS=15361 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016301968 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14+/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-UONOGXRCSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301968 SCANS=15362 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016301970 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14+/m0/s1 INCHIAUX=VHNPSFJPERVJMR-KCGOBWAISA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301970 SCANS=15363 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016301972 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301972 SCANS=15364 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016301974 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)17-11(8-18)13(20)16-6-4-3-5-10(15)14(21)22/h9-11,18H,3-8,15H2,1-2H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=YRHYTRAYXUHQNK-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301974 SCANS=15365 58.06361 1172.02002 58.06604 10495.94043 72.041641 2513.070068 72.045212 28003.300781 74.024391 2295.669922 76.552139 1495.680054 79.875908 1283.23999 82.848671 1297.910034 84.081528 11299.530273 85.510536 1662.099976 86.097054 23366.400391 87.630074 1474.26001 90.05529 3391.27002 95.917557 1500.920044 100.07608 2521.389893 102.055443 21180.050781 103.378677 1364.790039 118.086418 1633.410034 129.028992 1400.599976 129.102432 32803.699219 130.086105 12471.049805 146.044617 2306.129883 157.095779 2643.300049 157.133636 2244.600098 160.087814 1404.170044 173.092361 15648.959961 174.076157 4964.529785 175.144226 2358.040039 177.097733 1509.670044 197.281235 1424.780029 201.123383 59752.269531 202.10701 2569.580078 246.18161 2252.189941 273.144592 21805.800781 318.20224 105969.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016301976 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)18-13(16(22)17-11-15(20)21)10-12-7-5-4-6-8-12/h2,4-8,13H,1,3,9-11H2,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=BJFARQUNKKOTRL-ZDUSSCGKSA-N PUBMED=AP_194.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301976 SCANS=15366 63.21526 1356.290039 71.553902 1167.01001 80.948448 1706.060059 82.77375 1339.560059 90.977142 3983.350098 92.553596 1432.630005 114.888832 1684.810059 118.065521 2500.860107 126.645233 1322.0 130.065353 9149.610352 132.08075 27617.439453 142.065842 2378.139893 143.072983 1790.880005 144.080933 4727.189941 153.794174 1385.27002 154.376831 1554.189941 157.076477 1549.540039 158.084137 5378.120117 159.078598 2197.530029 159.091629 32107.25 160.075409 3696.399902 160.111404 2315.0 167.061295 1999.449951 170.059952 6416.779785 174.091675 6105.700195 185.070969 54835.570312 202.074905 1949.680054 203.08136 12013.019531 203.913925 1557.540039 216.102203 13379.719727 231.112686 98724.15625 233.834778 1779.569946 259.107666 7715.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016301978 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)11-6(3)9(15)12-7(4-13)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,14)(H,12,15)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=SOHVTLRQECFXBN-BQBZGAKWSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301978 SCANS=15367 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301980 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301980 SCANS=15368 51.355862 1137.910034 61.76334 1099.0 68.285912 1363.420044 72.154091 1215.660034 73.163307 1446.800049 74.517868 1303.569946 80.527687 1944.300049 80.559227 1188.530029 91.055367 1349.369995 103.055008 3955.639893 110.309807 1639.369995 114.034409 1589.290039 116.034767 2189.560059 119.073433 4870.160156 120.072403 2886.840088 120.081017 57923.738281 121.922333 1253.72998 125.164719 1344.949951 131.086227 3291.669922 134.916534 1381.189941 146.059845 8232.139648 148.11203 21256.980469 151.087692 1579.130005 164.070602 3004.51001 166.364151 1421.52002 176.074478 3033.409912 192.101807 88683.351562 245.77861 1499.410034 307.128326 7517.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016301982 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=NWDFIPOJZGNTPY-DQRKKKBRSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301982 SCANS=15369 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301984 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-DQRKKKBRSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301984 SCANS=15370 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016301986 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)22-16(11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,25)(H,22,24)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=MDKOVXKZLXXAJB-RLCCDNCMSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301986 SCANS=15371 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301988 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-leucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AHWGTURAFDABRZ-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301988 SCANS=15372 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016301990 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-serine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)11-5-9(15)12-7(6-13)10(16)17/h2,7,13H,1,3-6H2,(H,11,14)(H,12,15)(H,16,17)/t7-/m0/s1 INCHIAUX=ISNKWXOCUCZHEY-ZETCQYMHSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301990 SCANS=15373 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016301992 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=WZSQACDSEMHHOX-JKSUJKDBSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301992 SCANS=15374 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016301994 PEPMASS=487.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NC(=O)C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)28-21(30)17-18(26)22(31)27-19(24(33)34)14-12-13-16-25/h18-20,29H,2-17,25-26H2,1H3,(H,27,31)(H,33,34)(H,28,30,32)/t18-,19-,20?/m0/s1 INCHIAUX=NFSOERZODDSBGH-NFBCFJMWSA-N PUBMED=AP_194.mzML:scan:3124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301994 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301994 SCANS=15375 52.189178 1494.26001 56.27837 1294.609985 57.6464 1717.599976 58.06609 1906.849976 65.288589 1436.550049 72.045174 11304.950195 84.081284 3289.219971 86.097267 9524.879883 86.745087 1555.880005 102.055397 20626.869141 118.086693 1937.439941 129.101822 2420.620117 130.086426 31800.230469 139.464767 1881.599976 161.092361 4349.879883 173.092255 5811.779785 175.129105 4094.51001 175.144165 69975.03125 220.934494 2699.209961 229.154694 30735.269531 234.997787 1820.77002 257.149506 2505.070068 314.20636 4105.350098 363.375153 1718.660034 366.025055 1807.449951 413.277588 3524.709961 487.350189 6385.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016301996 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)19-14(10-13-8-5-4-6-9-13)17(23)20-15(11-21)18(24)25/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=TUHGPGNJDJOOPN-ZRNAQANOSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301996 SCANS=15376 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016301998 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PZUXOYLBOBWAGH-HOTGVXAUSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016301998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016301998 SCANS=15377 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016302000 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-6(13)3-4-8(14)12-7(2)10(17)11-5-9(15)16/h7H,3-5H2,1-2H3,(H,11,17)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=GKPBOUTXBHJFAY-ZETCQYMHSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302000 SCANS=15378 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016302002 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=YAPYTQOOOFYAGD-IYZHVSIOSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302002 SCANS=15379 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016302004 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302004 SCANS=15380 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016302006 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)17-11-15(20)18-13(16(21)22)10-12-7-5-4-6-8-12/h2,4-8,13H,1,3,9-11H2,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=KJSVTVJVHQOJLU-ZDUSSCGKSA-N PUBMED=AP_194.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302006 SCANS=15381 63.21526 1356.290039 71.553902 1167.01001 80.948448 1706.060059 82.77375 1339.560059 90.977142 3983.350098 92.553596 1432.630005 114.888832 1684.810059 118.065521 2500.860107 126.645233 1322.0 130.065353 9149.610352 132.08075 27617.439453 142.065842 2378.139893 143.072983 1790.880005 144.080933 4727.189941 153.794174 1385.27002 154.376831 1554.189941 157.076477 1549.540039 158.084137 5378.120117 159.078598 2197.530029 159.091629 32107.25 160.075409 3696.399902 160.111404 2315.0 167.061295 1999.449951 170.059952 6416.779785 174.091675 6105.700195 185.070969 54835.570312 202.074905 1949.680054 203.08136 12013.019531 203.913925 1557.540039 216.102203 13379.719727 231.112686 98724.15625 233.834778 1779.569946 259.107666 7715.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016302008 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h2,7,13H,1,3-6H2,(H,11,17)(H,12,14)(H,15,16)/t7-/m1/s1 INCHIAUX=KRZGAQCOONLGJJ-SSDOTTSWSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302008 SCANS=15382 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016302010 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)9(16)12-8(6(3)13)10(17)11-4-7(14)15/h6,8,13H,1,4H2,2-3H3,(H,11,17)(H,12,16)(H,14,15)/t6-,8+/m1/s1 INCHIAUX=UBICECIECBJDOH-SVRRBLITSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302010 SCANS=15383 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016302012 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302012 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302012 SCANS=15384 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302014 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302014 SCANS=15385 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016302016 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302016 SCANS=15386 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016302018 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302018 SCANS=15387 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302021 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302021 SCANS=15388 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016302022 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302022 SCANS=15389 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302024 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-12(2)16(20-15(21)9-10-25-3)17(22)19-14(18(23)24)11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=JZIXSVLNBFXGFL-HOCLYGCPSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302024 SCANS=15390 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016302026 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302026 SCANS=15391 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016302028 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-UTLUCORTSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302028 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302028 SCANS=15392 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016302030 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302030 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302030 SCANS=15393 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302032 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_glycine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-2-3-4-8(14)12-7(6-13)10(17)11-5-9(15)16/h2,7,13H,1,3-6H2,(H,11,17)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=KRZGAQCOONLGJJ-ZETCQYMHSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302032 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302032 SCANS=15394 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016302034 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_glycine_L-valine (known isomers: 17; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(10(16)17)12-7(14)4-11-9(15)6(3)13/h5,8H,4H2,1-3H3,(H,11,15)(H,12,14)(H,16,17)/t8-/m0/s1 INCHIAUX=QLFCWVLJEJSYKI-QMMMGPOBSA-N PUBMED=AP_194.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302034 SCANS=15395 69.070534 1901.97998 69.423691 1030.22998 70.065872 12796.950195 75.579567 1232.630005 82.197456 1130.459961 86.097054 74413.578125 88.360703 1440.560059 98.096703 5727.410156 102.055107 2064.090088 114.055168 5780.970215 116.070396 6173.549805 125.071159 16703.490234 130.065247 2262.100098 132.101974 3533.0 142.086304 88733.390625 149.576447 1225.609985 153.06575 2152.209961 157.075912 11316.450195 170.081451 4339.740234 171.076218 11116.980469 180.112732 1266.27002 181.060898 5703.450195 185.070633 18686.029297 199.07135 4236.350098 199.179794 3030.780029 213.065521 13064.150391 233.129471 1370.459961 245.092575 16148.919922 245.185196 6548.080078 263.171814 1447.73999 END IONS BEGIN IONS TITLE=CCMSLIB00016302036 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-N PUBMED=AP_194.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302036 SCANS=15396 53.978859 1305.160034 56.05024 2131.620117 84.045082 30169.730469 93.609512 1338.839966 103.09111 1466.849976 112.076271 3104.139893 113.399437 1243.619995 120.218224 1263.51001 122.027077 5912.0 126.038162 1487.199951 128.07077 43202.800781 128.080307 2172.199951 130.049744 3669.409912 142.031982 6414.490234 148.042496 4097.72998 148.060165 2790.179932 156.065369 16837.619141 174.07608 34410.929688 181.073868 2947.909912 188.037811 5315.049805 202.071243 3037.189941 213.032761 6440.330078 215.048004 1844.780029 233.059738 3592.5 237.064392 3521.51001 238.632767 1514.810059 241.028564 3393.350098 241.063873 2149.22998 259.038055 1782.780029 259.074371 2150.379883 282.121338 28682.039062 292.088226 1570.569946 305.081085 2191.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016302038 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=CYVRFMWBVLNUTE-AWAZDUCLSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302038 SCANS=15397 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016302040 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302040 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302040 SCANS=15398 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302042 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302042 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302042 SCANS=15399 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016302044 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302044 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302044 SCANS=15400 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302046 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=UAMVYLSMLKZPDR-ZJUUUORDSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302046 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302046 SCANS=15401 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016302048 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302048 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302048 SCANS=15402 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302050 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302050 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302050 SCANS=15403 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016302053 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_194.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302053 SCANS=15404 54.842621 1101.920044 58.065849 1624.969971 62.62418 1267.01001 72.081497 8558.480469 74.220413 1195.310059 86.096962 5747.759766 90.977242 1857.23999 92.553688 1444.52002 102.055344 25693.300781 114.127907 2887.52002 118.086449 1447.069946 122.114037 1412.069946 124.268257 1488.26001 134.179428 1410.910034 150.470535 1478.23999 158.117615 120061.40625 186.112228 8502.879883 192.178833 1303.579956 211.142975 1808.680054 267.470886 1371.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302055 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(10-20)17(23)24/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=HBXXMZIJGRKNHV-RGUNJIMZSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302055 SCANS=15405 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016302056 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302056 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302056 SCANS=15406 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016302058 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302058 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302058 SCANS=15407 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302060 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302060 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302060 SCANS=15408 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302062 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)18-12(2)16(22)19-14(17(23)24)10-13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=RIUMDQHEGILAFO-JSGCOSHPSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302062 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302062 SCANS=15409 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016302065 PEPMASS=487.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-asparagine_L-lysine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)28-19(17-21(26)30)22(31)27-18(24(33)34)14-12-13-16-25/h18-20,29H,2-17,25H2,1H3,(H2,26,30)(H,27,31)(H,28,32)(H,33,34)/t18-,19-,20?/m0/s1 INCHIAUX=VXETWNXLOQOLKP-NFBCFJMWSA-N PUBMED=AP_194.mzML:scan:3124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302065 SCANS=15410 52.189178 1494.26001 56.27837 1294.609985 57.6464 1717.599976 58.06609 1906.849976 65.288589 1436.550049 72.045174 11304.950195 84.081284 3289.219971 86.097267 9524.879883 86.745087 1555.880005 102.055397 20626.869141 118.086693 1937.439941 129.101822 2420.620117 130.086426 31800.230469 139.464767 1881.599976 161.092361 4349.879883 173.092255 5811.779785 175.129105 4094.51001 175.144165 69975.03125 220.934494 2699.209961 229.154694 30735.269531 234.997787 1820.77002 257.149506 2505.070068 314.20636 4105.350098 363.375153 1718.660034 366.025055 1807.449951 413.277588 3524.709961 487.350189 6385.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016302066 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=XVHVCKXUWMOGEA-UWVGGRQHSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302066 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302066 SCANS=15411 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016302068 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302068 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302068 SCANS=15412 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016302070 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14+/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-UONOGXRCSA-N PUBMED=AP_194.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302070 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302070 SCANS=15413 51.07394 1156.650024 64.791901 1611.290039 69.613403 1271.97998 84.044922 4445.490234 91.054733 1528.930054 92.546738 1527.180054 93.07074 2103.129883 102.055473 3670.969971 103.054588 5000.560059 105.070061 2019.790039 119.073029 6797.740234 120.081009 74064.242188 128.070709 4039.790039 130.050186 1892.619995 131.085312 4670.850098 139.917557 1365.630005 146.060028 9107.709961 148.060364 4784.220215 148.112091 25141.25 156.065247 2127.47998 164.070786 4561.959961 164.496628 1539.949951 174.076263 4411.080078 174.652527 1552.079956 192.101868 107254.789062 220.096939 3534.699951 240.027664 1605.280029 333.165161 1748.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016302072 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-3-11(2)15(21)18-13(16(22)17-10-14(19)20)9-12-7-5-4-6-8-12/h3-8,13H,9-10H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)/b11-3+/t13-/m0/s1 INCHIAUX=MUPHGNVXFWPXAO-TWXILYBASA-N PUBMED=AP_194.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302072 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302072 SCANS=15414 63.21526 1356.290039 71.553902 1167.01001 80.948448 1706.060059 82.77375 1339.560059 90.977142 3983.350098 92.553596 1432.630005 114.888832 1684.810059 118.065521 2500.860107 126.645233 1322.0 130.065353 9149.610352 132.08075 27617.439453 142.065842 2378.139893 143.072983 1790.880005 144.080933 4727.189941 153.794174 1385.27002 154.376831 1554.189941 157.076477 1549.540039 158.084137 5378.120117 159.078598 2197.530029 159.091629 32107.25 160.075409 3696.399902 160.111404 2315.0 167.061295 1999.449951 170.059952 6416.779785 174.091675 6105.700195 185.070969 54835.570312 202.074905 1949.680054 203.08136 12013.019531 203.913925 1557.540039 216.102203 13379.719727 231.112686 98724.15625 233.834778 1779.569946 259.107666 7715.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016302075 PEPMASS=592.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)35-24-15-14-18-29(34)32(40)36-30(33(41)42)25-26-20-22-28(38)23-21-26/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=DCFNAYCODCADSV-CZDRNHJDSA-N PUBMED=AP_194.mzML:scan:2376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302075 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302075 SCANS=15415 57.033001 1426.290039 63.06601 1911.439941 90.512917 2105.219971 106.677292 1890.189941 112.076302 3794.47998 128.107681 2675.48999 129.102386 44320.058594 148.379669 2036.640015 337.251923 2642.110107 382.309418 3548.189941 394.308472 3645.679932 412.322144 8386.44043 430.331696 3802.600098 443.567474 2025.790039 457.378113 3457.439941 475.392548 9696.820312 476.342834 2896.389893 521.392944 18130.259766 546.425415 3561.560059 592.432312 26548.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016302077 PEPMASS=592.434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C33H57N3O6/c1-2-3-4-11-16-27(37)17-12-9-7-5-6-8-10-13-19-31(39)35-24-15-14-18-29(34)32(40)36-30(33(41)42)25-26-20-22-28(38)23-21-26/h20-23,27,29-30,37-38H,2-19,24-25,34H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t27?,29-,30-/m0/s1 INCHIAUX=DCFNAYCODCADSV-CZDRNHJDSA-N PUBMED=AP_194.mzML:scan:2914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302077 SCANS=15416 95.98867 1641.339966 97.81617 1892.790039 98.245903 1887.280029 112.076027 9392.540039 114.091713 2514.810059 129.102325 17073.740234 138.752609 2321.72998 145.100952 2268.97998 156.414429 2276.209961 159.11644 2415.050049 174.161194 2432.590088 185.635605 1962.390015 197.249832 2062.939941 293.22644 3594.310059 297.968628 1876.76001 319.242279 2568.899902 394.309052 9129.44043 412.322327 10833.150391 430.33255 4807.879883 458.327515 4007.719971 475.387207 5759.5 476.337585 5373.120117 503.385162 4514.060059 521.395325 38708.671875 592.431458 32874.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016302079 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=RXAYUNVPODXIGI-UWVGGRQHSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302079 SCANS=15417 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016302081 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-UWVGGRQHSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302081 SCANS=15418 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016302083 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302083 SCANS=15419 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302085 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302085 SCANS=15420 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302087 PEPMASS=390.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tryptophan_L-threonine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C20H27N3O5/c1-11(2)8-17(25)22-16(19(26)23-18(12(3)24)20(27)28)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,16,18,21,24H,8-9H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t12-,16+,18+/m1/s1 INCHIAUX=LPXKTZJWVRDQDY-PUECVXPYSA-N PUBMED=AP_194.mzML:scan:2003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302087 SCANS=15421 56.00563 1323.819946 61.093048 1314.609985 61.864552 1549.560059 67.056831 1280.670044 67.567421 1308.030029 75.529114 1253.319946 77.804901 1507.439941 80.48423 1641.319946 86.09697 6427.740234 92.553886 2559.870117 102.055603 3814.959961 109.185883 1463.849976 118.066032 1725.079956 130.06543 12105.030273 132.080902 34793.539062 139.057205 1933.97998 142.06546 4996.399902 144.080872 7054.060059 146.060791 2899.699951 157.075348 2608.48999 158.083939 10023.620117 158.117706 13941.820312 159.09166 58570.828125 160.076202 2159.51001 160.112152 2496.159912 167.060867 1965.530029 170.059814 7067.549805 185.070908 66746.25 187.123383 2961.030029 188.070679 6369.850098 202.073532 2681.580078 203.081635 15644.419922 231.112732 169132.03125 248.376785 1808.300049 259.107635 21925.660156 345.182434 1717.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302089 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-KBPBESRZSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302089 SCANS=15422 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016302091 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m1/s1 INCHIAUX=CYVRFMWBVLNUTE-CFUOYWMPSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302091 SCANS=15423 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016302093 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QBZZVYAZSA-N PUBMED=AP_194.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302093 SCANS=15424 69.046127 1473.52002 70.065903 7954.600098 92.548027 2570.969971 95.235962 1446.660034 98.096901 3748.5 114.055443 2589.47998 130.065445 5701.779785 142.08638 61682.269531 145.395554 1611.23999 170.080902 3198.709961 184.809875 1648.939941 185.071228 4029.699951 188.069916 1802.319946 239.322174 1677.550049 282.124878 4108.220215 310.155396 2516.639893 328.166473 5408.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016302095 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-N PUBMED=AP_194.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302095 SCANS=15425 53.978859 1305.160034 56.05024 2131.620117 84.045082 30169.730469 93.609512 1338.839966 103.09111 1466.849976 112.076271 3104.139893 113.399437 1243.619995 120.218224 1263.51001 122.027077 5912.0 126.038162 1487.199951 128.07077 43202.800781 128.080307 2172.199951 130.049744 3669.409912 142.031982 6414.490234 148.042496 4097.72998 148.060165 2790.179932 156.065369 16837.619141 174.07608 34410.929688 181.073868 2947.909912 188.037811 5315.049805 202.071243 3037.189941 213.032761 6440.330078 215.048004 1844.780029 233.059738 3592.5 237.064392 3521.51001 238.632767 1514.810059 241.028564 3393.350098 241.063873 2149.22998 259.038055 1782.780029 259.074371 2150.379883 282.121338 28682.039062 292.088226 1570.569946 305.081085 2191.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016302097 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)36-30(26-27-19-12-11-13-20-27)32(39)35-25-18-17-23-29(34)33(40)41/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=DEFPPLQMYLYMMC-WYMOGZRNSA-N PUBMED=AP_194.mzML:scan:3214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302097 SCANS=15426 58.0658 1958.97998 67.092209 1658.849976 73.254143 2074.659912 77.3125 1670.089966 86.097069 5698.359863 90.977127 2319.72998 112.076134 3996.219971 119.086472 2060.699951 129.102417 29598.939453 159.117813 2589.48999 164.249252 2100.939941 174.160019 6857.930176 396.326569 5966.870117 414.280334 4186.299805 414.336517 86097.0 434.530457 2440.040039 459.393494 19135.619141 460.341461 23964.830078 505.399689 82062.507812 576.436768 57660.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016302099 PEPMASS=576.439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-hydroxyoctadecanoic-acid_L-phenylalanine_L-lysine (known isomers: 7; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C33H57N3O5/c1-2-3-4-14-21-28(37)22-15-9-7-5-6-8-10-16-24-31(38)36-30(26-27-19-12-11-13-20-27)32(39)35-25-18-17-23-29(34)33(40)41/h11-13,19-20,28-30,37H,2-10,14-18,21-26,34H2,1H3,(H,35,39)(H,36,38)(H,40,41)/t28?,29-,30-/m0/s1 INCHIAUX=DEFPPLQMYLYMMC-WYMOGZRNSA-N PUBMED=AP_194.mzML:scan:3145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302099 SCANS=15427 50.381458 1400.209961 50.735691 1639.77002 61.931641 1500.199951 62.94619 1934.26001 64.470886 1680.430054 69.369926 1814.27002 72.793533 1871.77002 76.11367 1921.310059 86.097 5546.490234 103.123268 2262.409912 112.076477 2863.5 129.102341 47589.390625 174.160309 5428.52002 203.814926 2108.620117 414.336609 32999.859375 459.394562 6562.959961 460.342072 49397.308594 478.984619 2179.0 505.399811 56848.839844 576.437805 45906.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016302101 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-11(2)16(20-15(22)9-12(3)21)17(23)19-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,16-/m0/s1 INCHIAUX=HCENRDLBZKJFGJ-DBQWNMKUSA-N PUBMED=AP_194.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302101 SCANS=15428 55.210041 1402.920044 55.94873 1198.939941 56.12051 1037.619995 56.383091 1145.0 58.065979 2143.219971 58.767799 1323.73999 68.072937 1322.290039 68.839859 1325.72998 70.592163 1778.880005 72.08168 2442.850098 85.392441 1352.26001 86.097038 11034.450195 87.86869 1405.920044 92.553864 2734.27002 96.161011 1411.349976 102.055344 24948.779297 103.054832 3776.689941 114.128616 4155.290039 119.073303 2502.310059 120.081062 51287.960938 127.051537 1465.530029 140.41478 1292.640015 146.060379 2655.090088 148.112106 11140.730469 158.117554 122677.929688 166.086517 4309.419922 181.153183 1774.75 184.248413 1626.459961 186.11261 3157.850098 192.101852 51101.25 211.694473 1542.650024 END IONS BEGIN IONS TITLE=CCMSLIB00016302103 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302103 SCANS=15429 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302105 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14+/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-CTVYXODSSA-N PUBMED=AP_194.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302105 SCANS=15430 56.005409 1231.550049 56.96064 1327.300049 58.51326 1339.300049 61.054878 1263.900024 66.326637 1650.589966 70.065903 28808.789062 77.949989 1391.140015 98.097031 14543.639648 114.055443 10826.219727 116.070976 16788.470703 120.081078 18713.050781 142.086365 210190.265625 146.06012 10027.740234 148.112274 5563.720215 164.069534 1631.069946 170.080902 15881.509766 172.170609 1518.849976 192.101868 24282.869141 215.118454 10192.450195 232.887329 1627.859985 243.112671 16430.119141 271.107727 2840.389893 289.155151 4362.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016302107 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302107 SCANS=15431 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016302109 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)19-14(16(22)18-11(3)17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=RSMZCWSOPGXLOZ-FZMZJTMJSA-N PUBMED=AP_194.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302109 SCANS=15432 59.50148 1312.790039 72.081558 7339.52002 85.787262 1465.25 88.99054 1627.910034 103.054604 4447.189941 118.086678 1429.050049 119.073212 6387.5 120.081047 76052.476562 131.085693 2318.550049 144.543762 1505.02002 144.57991 1464.969971 146.059799 8549.660156 148.111938 29572.980469 164.07016 4275.569824 192.101852 135680.046875 220.097229 3344.040039 245.127731 2590.699951 337.444122 1542.869995 341.783051 1524.530029 348.170746 1691.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016302111 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302111 SCANS=15433 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302113 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-UMNHJUIQSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302113 SCANS=15434 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016302115 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=UAMVYLSMLKZPDR-UWVGGRQHSA-N PUBMED=AP_194.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302115 SCANS=15435 61.011372 4597.100098 70.065933 16953.740234 86.719704 1266.920044 93.446259 1630.550049 98.096764 8070.430176 114.05526 6281.470215 116.070663 2272.530029 121.102837 1324.339966 128.070969 1957.079956 142.086349 134803.25 151.086685 4342.490234 170.081192 10414.049805 176.073975 3262.719971 179.081604 5352.330078 197.091858 1891.880005 225.086609 3937.810059 227.084625 4165.160156 273.12677 5184.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016302117 PEPMASS=487.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)27-16-13-12-14-18(25)22(31)28-19(24(33)34)17-21(26)30/h18-20,29H,2-17,25H2,1H3,(H2,26,30)(H,27,32)(H,28,31)(H,33,34)/t18-,19-,20?/m0/s1 INCHIAUX=BDTHQHPUZVIQTJ-NFBCFJMWSA-N PUBMED=AP_194.mzML:scan:3124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302117 SCANS=15436 52.189178 1494.26001 56.27837 1294.609985 57.6464 1717.599976 58.06609 1906.849976 65.288589 1436.550049 72.045174 11304.950195 84.081284 3289.219971 86.097267 9524.879883 86.745087 1555.880005 102.055397 20626.869141 118.086693 1937.439941 129.101822 2420.620117 130.086426 31800.230469 139.464767 1881.599976 161.092361 4349.879883 173.092255 5811.779785 175.129105 4094.51001 175.144165 69975.03125 220.934494 2699.209961 229.154694 30735.269531 234.997787 1820.77002 257.149506 2505.070068 314.20636 4105.350098 363.375153 1718.660034 366.025055 1807.449951 413.277588 3524.709961 487.350189 6385.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016302119 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=JINVPVVZLAKZFM-NHCYSSNCSA-N PUBMED=AP_194.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302119 SCANS=15437 51.80867 1085.689941 62.929401 1163.619995 69.070572 3118.429932 69.17823 1242.650024 72.081543 5516.970215 74.024292 2102.120117 83.163612 1154.209961 86.097107 8113.459961 92.553947 1702.73999 93.686798 1371.040039 98.060562 4818.609863 101.620216 1226.170044 102.055359 13834.580078 116.070877 11972.330078 130.086777 10327.379883 144.10199 45329.730469 158.117584 79736.226562 172.096436 5260.080078 186.113037 3327.73999 220.475388 1326.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016302121 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)16-9-14(20)17-12(15(21)22)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t12-/m0/s1 INCHIAUX=BJPVQCLXAVQFKE-LBPRGKRZSA-N PUBMED=AP_194.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302121 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302121 SCANS=15438 51.355862 1137.910034 61.76334 1099.0 68.285912 1363.420044 72.154091 1215.660034 73.163307 1446.800049 74.517868 1303.569946 80.527687 1944.300049 80.559227 1188.530029 91.055367 1349.369995 103.055008 3955.639893 110.309807 1639.369995 114.034409 1589.290039 116.034767 2189.560059 119.073433 4870.160156 120.072403 2886.840088 120.081017 57923.738281 121.922333 1253.72998 125.164719 1344.949951 131.086227 3291.669922 134.916534 1381.189941 146.059845 8232.139648 148.11203 21256.980469 151.087692 1579.130005 164.070602 3004.51001 166.364151 1421.52002 176.074478 3033.409912 192.101807 88683.351562 245.77861 1499.410034 307.128326 7517.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016302122 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)17-11-15(20)18-13(16(21)22)10-12-7-5-4-6-8-12/h3-9,13H,2,10-11H2,1H3,(H,17,19)(H,18,20)(H,21,22)/b9-3+/t13-/m0/s1 INCHIAUX=AHFVIAMNPOWQQC-FOWFJEMPSA-N PUBMED=AP_194.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302122 SCANS=15439 63.21526 1356.290039 71.553902 1167.01001 80.948448 1706.060059 82.77375 1339.560059 90.977142 3983.350098 92.553596 1432.630005 114.888832 1684.810059 118.065521 2500.860107 126.645233 1322.0 130.065353 9149.610352 132.08075 27617.439453 142.065842 2378.139893 143.072983 1790.880005 144.080933 4727.189941 153.794174 1385.27002 154.376831 1554.189941 157.076477 1549.540039 158.084137 5378.120117 159.078598 2197.530029 159.091629 32107.25 160.075409 3696.399902 160.111404 2315.0 167.061295 1999.449951 170.059952 6416.779785 174.091675 6105.700195 185.070969 54835.570312 202.074905 1949.680054 203.08136 12013.019531 203.913925 1557.540039 216.102203 13379.719727 231.112686 98724.15625 233.834778 1779.569946 259.107666 7715.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016302124 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=AIPNZTFXTDZEHB-ONGXEEELSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302124 SCANS=15440 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016302126 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)18-11(3)16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HSFVZPXADZWUSA-FZMZJTMJSA-N PUBMED=AP_194.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302126 SCANS=15441 59.50148 1312.790039 72.081558 7339.52002 85.787262 1465.25 88.99054 1627.910034 103.054604 4447.189941 118.086678 1429.050049 119.073212 6387.5 120.081047 76052.476562 131.085693 2318.550049 144.543762 1505.02002 144.57991 1464.969971 146.059799 8549.660156 148.111938 29572.980469 164.07016 4275.569824 192.101852 135680.046875 220.097229 3344.040039 245.127731 2590.699951 337.444122 1542.869995 341.783051 1524.530029 348.170746 1691.130005 END IONS BEGIN IONS TITLE=CCMSLIB00016302128 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302128 SCANS=15442 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016302130 PEPMASS=310.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H23N3O4/c1-2-6-13(19)17-11(7-3-4-9-16)14(20)18-10-5-8-12(18)15(21)22/h11-12H,3-5,7-10,16H2,1H3,(H,17,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=WIAQROYJULFGNP-RYUDHWBXSA-N PUBMED=AP_194.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302130 SCANS=15443 54.825329 1476.47998 80.707497 1285.449951 103.391342 1725.209961 111.472717 1266.560059 121.216599 1363.98999 130.065216 4440.819824 132.080872 2150.77002 159.091614 2443.72998 185.071136 3762.629883 191.769943 1451.0 203.080521 1764.180054 231.11261 12367.730469 261.147339 1607.97998 269.088257 2369.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016302132 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10+/m1/s1 INCHIAUX=VYGKATIETMBDEK-URNYOCNJSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302132 SCANS=15444 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016302134 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_194.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302134 SCANS=15445 55.75753 1249.819946 57.309299 1259.27002 70.062378 2811.790039 70.065933 39185.238281 70.069817 2005.969971 77.643257 1551.530029 80.067238 1156.280029 89.185257 1276.300049 96.821716 1477.77002 98.096947 26468.869141 101.724716 1454.569946 103.007172 2771.459961 106.706711 1386.160034 114.055412 16884.480469 121.017464 2243.810059 125.071487 6822.109863 141.065826 22022.599609 142.086304 371426.84375 158.386612 1839.589966 170.08107 46750.328125 171.076141 2962.060059 209.128418 29733.800781 226.695557 1331.290039 250.09819 1624.619995 255.133682 2402.540039 255.170044 23832.630859 260.081329 2733.560059 278.090057 7199.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016302136 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302136 SCANS=15446 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302138 PEPMASS=487.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-lysine_L-asparagine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C24H46N4O6/c1-2-3-4-5-6-7-8-9-10-11-15-20(29)23(32)27-19(14-12-13-16-25)22(31)28-21(30)17-18(26)24(33)34/h18-20,29H,2-17,25-26H2,1H3,(H,27,32)(H,33,34)(H,28,30,31)/t18-,19-,20?/m0/s1 INCHIAUX=SNQCJRQTRAICFA-NFBCFJMWSA-N PUBMED=AP_194.mzML:scan:3124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302138 SCANS=15447 52.189178 1494.26001 56.27837 1294.609985 57.6464 1717.599976 58.06609 1906.849976 65.288589 1436.550049 72.045174 11304.950195 84.081284 3289.219971 86.097267 9524.879883 86.745087 1555.880005 102.055397 20626.869141 118.086693 1937.439941 129.101822 2420.620117 130.086426 31800.230469 139.464767 1881.599976 161.092361 4349.879883 173.092255 5811.779785 175.129105 4094.51001 175.144165 69975.03125 220.934494 2699.209961 229.154694 30735.269531 234.997787 1820.77002 257.149506 2505.070068 314.20636 4105.350098 363.375153 1718.660034 366.025055 1807.449951 413.277588 3524.709961 487.350189 6385.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016302140 PEPMASS=353.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-threonine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(18-14(22)9(2)20)15(23)17-12(16(24)25)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,23)(H,18,22)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=CWBHAUZHJNDUEP-JCOFBHIZSA-N PUBMED=AP_194.mzML:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302140 SCANS=15448 80.9487 2134.47998 90.977173 3348.48999 93.070618 2011.040039 93.903343 1442.459961 95.840012 1474.400024 96.990181 1256.339966 103.054626 5451.790039 105.070213 1734.949951 116.0709 8056.759766 119.073273 6455.870117 120.081078 85290.226562 131.085602 3449.590088 136.075729 4538.069824 144.102081 21049.980469 146.05983 13467.19043 148.112015 28088.509766 164.070892 4883.049805 165.054382 1852.300049 169.440918 1711.380005 192.101868 114083.992188 197.509369 1549.060059 364.387573 1897.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016302142 PEPMASS=318.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-lysine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C14H27N3O5/c1-9(2)7-12(19)16-11(8-18)13(20)17-10(14(21)22)5-3-4-6-15/h9-11,18H,3-8,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+/m0/s1 INCHIAUX=WICBQPUCHSHGAU-WDEREUQCSA-N PUBMED=AP_194.mzML:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302142 SCANS=15449 58.06361 1172.02002 58.06604 10495.94043 72.041641 2513.070068 72.045212 28003.300781 74.024391 2295.669922 76.552139 1495.680054 79.875908 1283.23999 82.848671 1297.910034 84.081528 11299.530273 85.510536 1662.099976 86.097054 23366.400391 87.630074 1474.26001 90.05529 3391.27002 95.917557 1500.920044 100.07608 2521.389893 102.055443 21180.050781 103.378677 1364.790039 118.086418 1633.410034 129.028992 1400.599976 129.102432 32803.699219 130.086105 12471.049805 146.044617 2306.129883 157.095779 2643.300049 157.133636 2244.600098 160.087814 1404.170044 173.092361 15648.959961 174.076157 4964.529785 175.144226 2358.040039 177.097733 1509.670044 197.281235 1424.780029 201.123383 59752.269531 202.10701 2569.580078 246.18161 2252.189941 273.144592 21805.800781 318.20224 105969.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016302144 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_194.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302144 SCANS=15450 54.1539 1219.810059 58.065811 1828.73999 71.357567 1384.910034 85.537064 1271.030029 86.097076 18759.939453 102.055511 21586.75 114.128166 2954.169922 121.569717 1427.76001 132.10173 2140.76001 158.117615 106582.601562 186.112762 5782.839844 210.316071 1411.219971 END IONS BEGIN IONS TITLE=CCMSLIB00016302146 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=VYGKATIETMBDEK-VCQGXKKCSA-N PUBMED=AP_194.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302146 SCANS=15451 52.4487 1052.109985 52.632801 1139.579956 54.027382 1099.170044 62.627449 1238.030029 64.041451 1379.339966 65.561546 1149.819946 65.733192 1145.099976 69.163437 1288.780029 70.062378 2491.320068 70.065933 36185.371094 71.16404 1202.180054 73.043579 1269.380005 98.060318 2437.969971 98.097 21261.539062 102.716843 1306.52002 114.055481 11852.490234 142.086334 299378.09375 153.874374 1312.359985 167.11792 10329.570312 170.08107 43006.039062 182.067596 1313.119995 195.112885 33903.558594 233.113617 1470.530029 240.530869 1470.380005 241.118393 2648.070068 241.154404 16850.080078 259.642761 1485.930054 269.151428 1882.359985 287.160034 2587.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016302148 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-M PUBMED=AP_194.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302148 SCANS=15452 53.978859 1305.160034 56.05024 2131.620117 84.045082 30169.730469 93.609512 1338.839966 103.09111 1466.849976 112.076271 3104.139893 113.399437 1243.619995 120.218224 1263.51001 122.027077 5912.0 126.038162 1487.199951 128.07077 43202.800781 128.080307 2172.199951 130.049744 3669.409912 142.031982 6414.490234 148.042496 4097.72998 148.060165 2790.179932 156.065369 16837.619141 174.07608 34410.929688 181.073868 2947.909912 188.037811 5315.049805 202.071243 3037.189941 213.032761 6440.330078 215.048004 1844.780029 233.059738 3592.5 237.064392 3521.51001 238.632767 1514.810059 241.028564 3393.350098 241.063873 2149.22998 259.038055 1782.780029 259.074371 2150.379883 282.121338 28682.039062 292.088226 1570.569946 305.081085 2191.620117 END IONS BEGIN IONS TITLE=CCMSLIB00016302150 PEPMASS=310.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H23N3O4/c1-2-6-13(19)17-9-4-3-7-11(16)14(20)18-10-5-8-12(18)15(21)22/h11-12H,3-5,7-10,16H2,1H3,(H,17,19)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=DTOQNGOQEIQYMX-RYUDHWBXSA-N PUBMED=AP_194.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302150 SCANS=15453 54.825329 1476.47998 80.707497 1285.449951 103.391342 1725.209961 111.472717 1266.560059 121.216599 1363.98999 130.065216 4440.819824 132.080872 2150.77002 159.091614 2443.72998 185.071136 3762.629883 191.769943 1451.0 203.080521 1764.180054 231.11261 12367.730469 261.147339 1607.97998 269.088257 2369.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016302152 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-alanine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9+/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-DTWKUNHWSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302152 SCANS=15454 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302154 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)19-14(11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=PIPBXOVSEMLUHM-XBFCOCLRSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302154 SCANS=15455 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016302156 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)17-12(15(22)16-9-14(20)21)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,22)(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=IQVOATRBLWTCKC-LBPRGKRZSA-N PUBMED=AP_188.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302156 SCANS=15456 61.011509 3357.649902 63.384029 1217.119995 68.427856 1222.829956 85.822289 1265.780029 91.054787 2657.060059 103.054672 5252.339844 105.070358 3215.449951 107.471024 1352.949951 116.03434 2587.949951 119.073227 7211.290039 120.08107 78267.820312 128.070831 2638.77002 131.085876 2748.370117 140.764267 1602.300049 146.060287 12138.919922 147.876373 1393.069946 148.112091 26120.939453 162.141052 1275.77002 164.070679 4555.830078 176.073395 6772.169922 192.101883 109527.648438 238.769653 1825.290039 261.085724 2840.98999 307.129089 10413.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016302158 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-12(2)16(18(23)24)20-17(22)14(19-15(21)9-10-25-3)11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=KIPUYTYTLZMXIG-HOCLYGCPSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302158 SCANS=15457 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302160 PEPMASS=323.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O6/c1-8(16-14(21)9(2)18)13(20)17-12(15(22)23)7-10-3-5-11(19)6-4-10/h3-6,8,12,19H,7H2,1-2H3,(H,16,21)(H,17,20)(H,22,23)/t8-,12-/m0/s1 INCHIAUX=JWXDPYLEELMVFR-UFBFGSQYSA-N PUBMED=AP_188.mzML:scan:3254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302160 SCANS=15458 53.52412 1335.119995 55.997959 1205.26001 65.039436 1736.709961 82.800797 1270.050049 89.039047 13098.69043 90.97699 1854.400024 92.049957 4101.830078 95.049477 3709.870117 105.045677 1606.819946 106.057312 1550.069946 116.0495 14665.459961 118.065552 8107.899902 131.036667 4015.469971 132.044174 3572.77002 134.060165 14310.879883 144.044434 169987.390625 149.047195 7285.060059 162.054871 20883.669922 188.034195 596856.25 206.044922 1930.26001 216.065445 168527.296875 229.060989 3264.820068 316.717072 1651.48999 323.220398 3269.050049 323.255585 11987.669922 335.453796 1703.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016302162 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-serine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-8(3-4-11(18)19)12(20)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=KVEMIEHXYPVOAS-IUCAKERBSA-M PUBMED=AP_188.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302162 SCANS=15459 58.42894 1143.97998 61.5247 1193.540039 66.091988 1344.099976 73.577629 1388.26001 82.065613 2044.060059 84.081482 6204.459961 111.09211 10123.230469 112.076286 2051.560059 117.553009 1221.040039 128.070587 7907.919922 137.070663 1611.949951 138.376648 1355.180054 139.122589 3287.659912 155.081207 17122.050781 156.102112 19025.359375 181.060745 1603.900024 183.112869 41112.21875 195.410156 1348.150024 199.071686 4081.98999 201.122604 1626.859985 220.196823 1341.540039 227.10257 13554.209961 233.76091 1678.579956 255.133789 32798.179688 258.788452 1452.650024 317.110413 1810.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016302164 PEPMASS=332.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N3O5/c1-9(2)8-12(20)17-7-5-4-6-11(16)14(21)18-13(10(3)19)15(22)23/h9-11,13,19H,4-8,16H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,11+,13+/m1/s1 INCHIAUX=ZFQBXRDMZJEUFG-MDZLAQPJSA-N PUBMED=AP_188.mzML:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302164 SCANS=15460 55.87603 1239.890015 60.276272 1356.650024 70.066017 7939.279785 98.097214 4656.680176 103.069557 1354.98999 114.055611 1645.630005 142.086319 98820.890625 149.060638 2462.5 170.081192 19185.939453 195.11264 9245.400391 241.154465 23153.199219 269.150055 5911.379883 287.160126 11859.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016302166 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-12(2)10-16(21)20-15(11-14-8-6-5-7-9-14)17(22)19-13(3)18(23)24/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=MXDGNXOPJFUMKG-MHEXWIEDSA-N PUBMED=AP_188.mzML:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302166 SCANS=15461 59.08754 1313.150024 78.072403 1380.790039 80.069206 1455.97998 92.548439 1860.949951 106.065941 1704.910034 118.065033 1481.199951 142.065445 6138.299805 143.072754 7327.02002 144.080902 20776.869141 146.060059 1855.040039 156.080795 19996.150391 158.096542 1750.349976 184.075638 3562.360107 186.075027 1797.920044 186.091461 3492.48999 216.101929 57610.339844 218.117218 8128.930176 232.116211 6666.25 261.159698 110666.421875 289.154724 33568.878906 335.196289 88719.96875 335.237305 3259.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016302168 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=QKAGPXVRQGVOQZ-GJZGRUSLSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302168 SCANS=15462 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302170 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-10(2)14(19)18-13(9-12-7-5-4-6-8-12)15(20)17-11(3)16(21)22/h4-8,11,13H,1,9H2,2-3H3,(H,17,20)(H,18,19)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LHMQWJFBTRAWKS-AAEUAGOBSA-N PUBMED=AP_188.mzML:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302170 SCANS=15463 53.119289 1074.319946 58.38464 1099.72998 59.358299 1076.079956 62.015781 1114.209961 62.745941 1394.040039 72.829674 1292.02002 74.461632 1209.630005 75.758499 1258.26001 82.874527 1402.5 90.977333 2097.350098 118.064903 2185.560059 130.065247 12935.879883 132.080872 31850.259766 142.065155 4512.589844 143.072983 6091.100098 144.0811 5379.350098 146.06015 1365.77002 157.075821 2911.439941 158.083542 7058.160156 159.091675 39778.210938 160.075516 3522.469971 169.074539 1359.420044 170.060043 7251.359863 174.091476 4442.370117 185.070984 65317.621094 187.582291 1607.040039 188.069809 1883.01001 203.081543 15010.19043 216.101837 15659.080078 231.112671 122521.546875 259.108124 8798.900391 267.371277 1479.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016302173 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9-,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-BBBLOLIVSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302173 SCANS=15464 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302175 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302175 SCANS=15465 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302176 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12+/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-NWDGAFQWSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302176 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302176 SCANS=15466 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302178 PEPMASS=256.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-asparagine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O INCHI=InChI=1S/C10H13N3O5/c1-2-3-8(15)13-6(4-7(11)14)10(18)12-5-9(16)17/h6H,4-5H2,1H3,(H2,11,14)(H,12,18)(H,13,15)(H,16,17)/t6-/m0/s1 INCHIAUX=QQOWRPMMWBQSGD-LURJTMIESA-N PUBMED=AP_188.mzML:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302178 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302178 SCANS=15467 53.11124 1232.040039 53.29998 1115.609985 56.930618 1240.119995 70.480263 1213.030029 74.060463 1491.420044 79.609016 1218.619995 81.353233 1187.410034 83.061234 1941.930054 89.060226 5592.919922 90.519821 1180.959961 93.044579 1622.130005 95.060921 2349.909912 109.064011 3185.179932 110.071693 24950.779297 113.896362 1294.719971 116.024361 1245.47998 133.085861 4767.470215 136.040253 1728.910034 136.050659 35972.691406 145.989594 2060.449951 154.06105 4463.27002 173.98497 2229.679932 182.056473 3883.409912 182.092499 79000.507812 183.095535 1588.650024 188.001328 1590.640015 191.995377 2374.149902 210.087204 4430.569824 228.09787 13554.5 232.999588 2000.439941 238.082199 7894.049805 239.148605 3804.040039 256.092987 15005.419922 256.263763 4885.220215 259.49292 1124.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016302180 PEPMASS=261.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-cysteine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C10H16N2O4S/c1-2-3-4-8(13)11-5-9(14)12-7(6-17)10(15)16/h2,7,17H,1,3-6H2,(H,11,13)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=LEHKDPAWOIGBQS-ZETCQYMHSA-N PUBMED=AP_188.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302180 SCANS=15468 56.050369 2407.909912 56.835541 1350.560059 63.285431 1175.73999 66.448578 995.159973 69.657463 1005.099976 84.045067 13122.730469 84.874489 1441.119995 84.884567 1021.599976 104.053177 7475.259766 122.060577 1829.469971 130.050919 1973.040039 133.031906 6801.660156 134.199005 1159.709961 140.061661 1335.52002 150.058411 16281.25 155.083496 1272.050049 167.081421 20417.619141 174.479355 1450.300049 211.001556 1460.160034 213.087204 14501.900391 217.042587 1339.209961 233.03804 4884.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016302183 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartate_L-threonine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(12(19)20)5-10(18)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/p-1/t7-,8+,11+/m1/s1 INCHIAUX=SCVJYWCVSAYNBS-FYBVGQRMSA-M PUBMED=AP_188.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302183 SCANS=15469 58.42894 1143.97998 61.5247 1193.540039 66.091988 1344.099976 73.577629 1388.26001 82.065613 2044.060059 84.081482 6204.459961 111.09211 10123.230469 112.076286 2051.560059 117.553009 1221.040039 128.070587 7907.919922 137.070663 1611.949951 138.376648 1355.180054 139.122589 3287.659912 155.081207 17122.050781 156.102112 19025.359375 181.060745 1603.900024 183.112869 41112.21875 195.410156 1348.150024 199.071686 4081.98999 201.122604 1626.859985 220.196823 1341.540039 227.10257 13554.209961 233.76091 1678.579956 255.133789 32798.179688 258.788452 1452.650024 317.110413 1810.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016302185 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302185 SCANS=15470 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302187 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=XCYJTELGHMHIRC-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302187 SCANS=15471 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302189 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302189 SCANS=15472 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302191 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=MMOKZSHADJNPOA-XHGCHNAGSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302191 SCANS=15473 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302193 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_188.mzML:scan:3291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302193 SCANS=15474 55.05286 2203.949951 55.05518 35415.390625 57.070801 104949.34375 59.049858 7572.990234 64.34539 1418.23999 67.543251 1426.199951 73.707497 1503.790039 80.443512 1702.5 83.086227 53423.929688 89.060562 1795.469971 94.560852 1482.959961 98.98468 60015.191406 101.096619 105234.890625 116.070763 3393.689941 116.994766 4130.439941 125.000107 20732.679688 142.122574 11519.080078 143.010483 62538.839844 184.434067 1591.439941 196.166153 1600.699951 199.073044 295313.0 219.596573 1785.199951 225.089066 4270.169922 243.099274 10910.259766 262.636963 1846.150024 294.165771 2007.170044 299.161591 71673.359375 350.242218 1779.959961 399.250977 6652.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016302195 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_188.mzML:scan:3291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302195 SCANS=15475 55.05286 2203.949951 55.05518 35415.390625 57.070801 104949.34375 59.049858 7572.990234 64.34539 1418.23999 67.543251 1426.199951 73.707497 1503.790039 80.443512 1702.5 83.086227 53423.929688 89.060562 1795.469971 94.560852 1482.959961 98.98468 60015.191406 101.096619 105234.890625 116.070763 3393.689941 116.994766 4130.439941 125.000107 20732.679688 142.122574 11519.080078 143.010483 62538.839844 184.434067 1591.439941 196.166153 1600.699951 199.073044 295313.0 219.596573 1785.199951 225.089066 4270.169922 243.099274 10910.259766 262.636963 1846.150024 294.165771 2007.170044 299.161591 71673.359375 350.242218 1779.959961 399.250977 6652.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016302197 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-11-4-3-6-15(20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=XJYDFCLXEMNEFJ-HOTGVXAUSA-N PUBMED=AP_188.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302197 SCANS=15476 60.498589 1264.459961 68.830887 1683.869995 72.081306 3243.72998 78.678459 1513.329956 95.411652 1655.430054 130.065323 17945.919922 132.080887 36579.03125 142.065277 4524.640137 144.080795 5828.27002 152.545837 1744.689941 157.076569 2908.330078 158.084396 9072.740234 158.095215 1856.22998 159.091736 50747.449219 160.07579 4851.529785 160.111832 1739.719971 170.059723 8498.379883 185.070892 60296.269531 187.122269 2190.219971 195.512131 1703.52002 202.073166 2355.399902 203.081909 18710.810547 231.112762 183431.796875 259.107422 23532.419922 305.742737 1700.079956 360.012543 2006.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016302199 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)14-9(2)12(18)15-10(13(19)20)6-7-21-3/h9-10H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=GIAATUUHYVFJIP-UWVGGRQHSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302199 SCANS=15477 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302201 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WZSQACDSEMHHOX-HOTGVXAUSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302201 SCANS=15478 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302203 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302203 SCANS=15479 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302205 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)16-11(8(2)3)13(19)15-10(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CCWROHUISPQLMW-DVRYWGNFSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302205 SCANS=15480 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302207 PEPMASS=261.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-cysteine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C10H16N2O4S/c1-5(2)8(13)11-6(3)9(14)12-7(4-17)10(15)16/h6-7,17H,1,4H2,2-3H3,(H,11,13)(H,12,14)(H,15,16)/t6-,7-/m0/s1 INCHIAUX=HISKQTBWGZUADP-BQBZGAKWSA-N PUBMED=AP_188.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302207 SCANS=15481 56.050369 2407.909912 56.835541 1350.560059 63.285431 1175.73999 66.448578 995.159973 69.657463 1005.099976 84.045067 13122.730469 84.874489 1441.119995 84.884567 1021.599976 104.053177 7475.259766 122.060577 1829.469971 130.050919 1973.040039 133.031906 6801.660156 134.199005 1159.709961 140.061661 1335.52002 150.058411 16281.25 155.083496 1272.050049 167.081421 20417.619141 174.479355 1450.300049 211.001556 1460.160034 213.087204 14501.900391 217.042587 1339.209961 233.03804 4884.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016302209 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-OCIBVNFRSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302209 SCANS=15482 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302211 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302211 SCANS=15483 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302213 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302213 SCANS=15484 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302214 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302214 SCANS=15485 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302216 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-RAMGSTBQSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302216 SCANS=15486 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302218 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)12-6-10(16)13-8(11(17)18)3-4-19-2/h7-8,14H,3-6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=AJROQXHYVRMNGO-MQWKRIRWSA-N PUBMED=AP_188.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302218 SCANS=15487 50.910172 1096.290039 58.065979 1942.930054 58.995972 7290.049805 63.637901 1231.040039 71.073669 7180.169922 72.045273 3257.840088 73.618881 1307.339966 74.002663 2903.639893 74.006691 57071.480469 74.060501 1549.180054 75.026932 2059.98999 76.018303 1801.819946 76.022346 20199.140625 78.013611 1305.180054 85.01107 2850.560059 86.024117 2288.159912 87.026802 3897.830078 100.075974 2807.909912 101.071083 4083.709961 102.00132 57128.328125 102.037727 21010.669922 103.045311 3741.889893 104.053146 12368.0 105.037117 1959.119995 114.055794 7674.189941 114.06189 1664.780029 117.995987 6388.120117 121.031738 2402.23999 130.032059 4065.570068 130.065292 33913.300781 132.044418 16286.269531 132.065613 2402.679932 146.027084 189779.75 146.059494 3956.590088 147.058594 29492.220703 148.042725 57433.789062 157.076126 9677.509766 158.060104 39928.710938 159.092361 2622.290039 160.133057 3912.030029 173.070541 7383.169922 174.021988 27069.539062 174.091949 2340.340088 175.053268 9845.950195 175.086594 36602.019531 176.073837 5327.899902 178.540802 1408.76001 179.700531 1482.920044 185.070831 2992.330078 192.069214 8013.509766 201.065826 18435.710938 202.085876 2263.540039 203.082336 2993.389893 217.753494 1485.390015 219.079575 5657.129883 220.063782 328789.09375 222.416458 1336.060059 231.113235 3638.370117 247.07373 2709.23999 247.107788 9107.769531 247.128357 1568.339966 248.058807 4505.799805 275.104065 2034.459961 293.11673 3115.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016302220 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)12-6-10(16)13-8(11(17)18)3-4-19-2/h7-8,14H,3-6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=AJROQXHYVRMNGO-MQWKRIRWSA-N PUBMED=AP_188.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302220 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302220 SCANS=15488 50.460281 1150.969971 51.095421 1181.959961 58.995789 3697.050049 66.216057 1167.650024 69.402992 1258.670044 71.073738 1290.849976 71.587334 1675.349976 72.081612 26846.810547 74.006607 2029.079956 74.880768 1259.099976 75.513786 1579.0 76.02224 10198.540039 78.061752 1258.040039 92.553223 2166.409912 101.668533 1354.170044 102.001053 4394.830078 104.053497 2311.060059 104.775513 1273.550049 110.069099 1568.280029 113.042267 6071.830078 118.086197 7454.350098 120.080994 1778.27002 130.064911 6781.450195 132.04451 4417.399902 139.033966 1664.930054 142.049759 1270.02002 148.042679 64438.828125 157.076172 3317.75 158.060425 8023.549805 160.133438 2840.580078 173.071548 1950.630005 175.086426 8890.889648 176.038086 3356.52002 177.02066 1314.410034 201.065842 6561.830078 202.073517 1301.329956 202.089417 8771.860352 247.110229 5325.140137 290.615448 1556.040039 314.875732 1960.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016302222 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302222 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302222 SCANS=15489 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302224 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_L-alanine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)17-13(11(3)18)14(20)16-10(2)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=MOAWWXUPXXCZKU-LOWVWBTDSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302224 SCANS=15490 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302226 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)15-9(6-10(18)19)13(21)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t7?,8-,9+,11+/m1/s1 INCHIAUX=NBFKJSIICSSBFQ-VDXOJMHISA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302226 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302226 SCANS=15491 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302228 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302228 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302228 SCANS=15492 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302231 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,11-/m1/s1 INCHIAUX=XKNQSZQKOYMIOV-DVVUODLYSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302231 SCANS=15493 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302233 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-phenylalanine_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)19-14(10-13-6-4-3-5-7-13)16(22)18-12(2)17(23)24/h3-7,12,14H,8-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=KWJQOJJXOBFWKR-JSGCOSHPSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302233 SCANS=15494 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016302235 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_glycine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-8(2)6-9(12(18)13-7-11(16)17)14-10(15)4-5-19-3/h8-9H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1 INCHIAUX=GMODACSAHCGYQN-VIFPVBQESA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302235 SCANS=15495 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302237 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_glycine (known isomers: 9; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-8(2)6-9(12(18)13-7-11(16)17)14-10(15)4-5-19-3/h8-9H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1 INCHIAUX=GMODACSAHCGYQN-VIFPVBQESA-N PUBMED=AP_188.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302237 SCANS=15496 53.12759 1348.23999 60.96244 1141.73999 61.541328 1221.01001 63.677319 1213.150024 65.958214 1240.26001 69.070686 1688.839966 72.081581 4047.449951 77.779617 1283.170044 79.484032 1179.630005 86.092407 1028.319946 86.097069 29206.070312 104.797394 1354.079956 116.070976 49385.460938 132.101868 3107.929932 135.687149 1440.290039 139.864182 1317.959961 144.065842 6248.22998 163.725784 1744.359985 176.50679 1418.619995 201.122635 1427.290039 215.41803 1369.26001 223.642349 1259.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016302239 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-15(11-21)17(23)20-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=AHYLDXZTIVOTRX-ZRNAQANOSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302239 SCANS=15497 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302241 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ZXBDGIHUKOUKSQ-LYDQXETESA-N PUBMED=AP_188.mzML:scan:3808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302241 SCANS=15498 50.061001 1792.300049 72.045151 16485.640625 81.070374 2631.570068 92.438164 2379.570068 92.548401 3211.540039 94.761436 2016.290039 97.101677 2763.26001 114.091713 3353.459961 136.886597 2005.97998 142.122696 3880.649902 156.138641 2635.76001 308.294617 120153.226562 322.468903 2548.23999 339.991699 2210.209961 565.710022 2252.639893 643.895752 2512.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016302243 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302243 SCANS=15499 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302245 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-GVXVVHGQSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302245 SCANS=15500 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302246 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-threonine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)13-6-10(17)14-11(8(3)15)12(18)19/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,11+/m1/s1 INCHIAUX=PPQPNSAYBPYHCR-VOXUXLNDSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302246 SCANS=15501 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302248 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302248 SCANS=15502 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302250 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-UIFQDHKGSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302250 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302250 SCANS=15503 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302252 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)20-15(11-21)17(23)19-14(18(24)25)10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,15+/m0/s1 INCHIAUX=REGDXGIZVIMLPY-JQXSQYPDSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302252 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302252 SCANS=15504 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302254 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-M PUBMED=AP_188.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302254 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302254 SCANS=15505 53.774521 1101.48999 56.05032 4140.990234 58.995831 1839.949951 76.02224 4936.240234 84.045036 43843.210938 91.258568 1526.119995 102.055267 4630.47998 112.075928 3135.550049 114.037842 1629.51001 116.942627 1360.819946 122.027428 11617.580078 128.034439 1526.949951 128.070816 45066.019531 130.050018 23166.679688 142.03212 24274.519531 148.04274 21966.820312 148.060425 5729.930176 156.065353 16227.320312 161.498993 1333.550049 170.026169 1860.890015 174.076111 29945.509766 176.038452 1976.550049 178.766861 1335.640015 183.164474 1442.689941 188.037476 21634.009766 202.07077 10014.669922 213.033096 5865.890137 215.046524 2486.330078 233.05954 1940.930054 241.063248 2136.75 245.483551 1708.420044 259.075439 2870.300049 282.122986 5985.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016302256 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302256 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302256 SCANS=15506 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302258 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-leucine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(13(19)15-10(4)14(20)21)16-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=VINSTFQRCGGKIK-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302258 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302258 SCANS=15507 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302260 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302260 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302260 SCANS=15508 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302262 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-8-9-12(19)16-10(2)14(20)17-13(11(3)18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=REFVMIDKDYMZAG-LOWVWBTDSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302262 SCANS=15509 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302264 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)15-10(7(2)3)12(18)14-9(6-16)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=YUXQYOWCVRUWNP-VCQGXKKCSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302264 SCANS=15510 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302267 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302267 SCANS=15511 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302269 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=KFRXWGSUENDRSK-NHCYSSNCSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302269 SCANS=15512 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302271 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(13(19)20)14-12(18)10(8(5)16)15-11(17)7(3)4/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=FQQSQGRYTDXWDI-UTLUCORTSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302271 SCANS=15513 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302273 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-9(2)13(15(22)23)19-14(21)11(6-10-7-16-8-17-10)18-12(20)4-5-24-3/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=LPKORYFEJDSOFC-AAEUAGOBSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302273 SCANS=15514 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016302275 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-alanine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-SXNZSPLWSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302275 SCANS=15515 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302277 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10+/m1/s1 INCHIAUX=NWDFIPOJZGNTPY-PIOFTHJTSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302277 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302277 SCANS=15516 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302279 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-glutamate (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-9(6-16)12(20)15-8(13(21)22)3-4-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/t8-,9-/m0/s1 INCHIAUX=YIVCFCJSSQXDDW-IUCAKERBSA-L PUBMED=AP_188.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302279 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302279 SCANS=15517 58.42894 1143.97998 61.5247 1193.540039 66.091988 1344.099976 73.577629 1388.26001 82.065613 2044.060059 84.081482 6204.459961 111.09211 10123.230469 112.076286 2051.560059 117.553009 1221.040039 128.070587 7907.919922 137.070663 1611.949951 138.376648 1355.180054 139.122589 3287.659912 155.081207 17122.050781 156.102112 19025.359375 181.060745 1603.900024 183.112869 41112.21875 195.410156 1348.150024 199.071686 4081.98999 201.122604 1626.859985 220.196823 1341.540039 227.10257 13554.209961 233.76091 1678.579956 255.133789 32798.179688 258.788452 1452.650024 317.110413 1810.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016302281 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)20-15(17(23)19-12(3)18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=DMCLXTNIFWWGSO-LBBQAWJBSA-N PUBMED=AP_188.mzML:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302281 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302281 SCANS=15518 50.630211 1161.300049 54.708191 1445.01001 58.163021 1184.890015 82.243797 1474.119995 86.097023 18786.009766 103.055038 6705.339844 105.070717 3574.850098 119.07309 7265.560059 120.081047 92321.921875 131.086121 5376.689941 132.102081 2210.97998 146.060059 11342.05957 148.111969 32093.730469 158.117676 2374.199951 162.056915 1425.890015 163.231064 1583.670044 164.070847 6833.350098 192.101852 142676.15625 211.677704 1681.890015 218.480774 1493.98999 220.096848 4117.77002 223.771729 1524.109985 226.61293 1699.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302283 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_glycine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)14-11(8(3)15)12(19)13-6-10(17)18/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7?,8-,11+/m1/s1 INCHIAUX=SKYFYOGXMIAZDA-VOXUXLNDSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302283 SCANS=15519 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302284 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302284 SCANS=15520 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302287 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-12(9(2)3)14(20)17-13(10(4)18)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=BAJGFIRTRSWHON-WXHSDQCUSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302287 SCANS=15521 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302288 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-aspartic acid (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)16-12(8(2)17)13(21)15-9(14(22)23)7-11(19)20/h8-9,12,17H,3-7H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=GXPACSSTTIIMHH-PTRXPTGYSA-N PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302288 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302288 SCANS=15522 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302290 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-glutamate_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(14(21)22)16-10(17)5-4-9(13(19)20)15-11(18)6-7-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/p-1/t9-,12-/m0/s1 INCHIAUX=MNPMOCQMZYZLHK-CABZTGNLSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302290 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302290 SCANS=15523 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302292 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m0/s1 INCHIAUX=QKAGPXVRQGVOQZ-LSDHHAIUSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302292 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302292 SCANS=15524 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302295 PEPMASS=256.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-asparagine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NC(=O)C[C@H](N)C(=O)NCC(=O)O INCHI=InChI=1S/C10H13N3O5/c1-2-3-7(14)13-8(15)4-6(11)10(18)12-5-9(16)17/h6H,4-5,11H2,1H3,(H,12,18)(H,16,17)(H,13,14,15)/t6-/m0/s1 INCHIAUX=SVHRVFMRBWPZFF-LURJTMIESA-N PUBMED=AP_188.mzML:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302295 SCANS=15525 53.11124 1232.040039 53.29998 1115.609985 56.930618 1240.119995 70.480263 1213.030029 74.060463 1491.420044 79.609016 1218.619995 81.353233 1187.410034 83.061234 1941.930054 89.060226 5592.919922 90.519821 1180.959961 93.044579 1622.130005 95.060921 2349.909912 109.064011 3185.179932 110.071693 24950.779297 113.896362 1294.719971 116.024361 1245.47998 133.085861 4767.470215 136.040253 1728.910034 136.050659 35972.691406 145.989594 2060.449951 154.06105 4463.27002 173.98497 2229.679932 182.056473 3883.409912 182.092499 79000.507812 183.095535 1588.650024 188.001328 1590.640015 191.995377 2374.149902 210.087204 4430.569824 228.09787 13554.5 232.999588 2000.439941 238.082199 7894.049805 239.148605 3804.040039 256.092987 15005.419922 256.263763 4885.220215 259.49292 1124.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016302296 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302296 SCANS=15526 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302298 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(C)=O)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(14(20)21)16-13(19)10(4)15-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=SDEYRYLDWIYFQV-PEXQALLHSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302298 SCANS=15527 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302300 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartic acid_L-threonine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(5-10(18)19)12(20)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=BAGVQLCKVUQJCJ-FYBVGQRMSA-N PUBMED=AP_188.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302300 SCANS=15528 58.42894 1143.97998 61.5247 1193.540039 66.091988 1344.099976 73.577629 1388.26001 82.065613 2044.060059 84.081482 6204.459961 111.09211 10123.230469 112.076286 2051.560059 117.553009 1221.040039 128.070587 7907.919922 137.070663 1611.949951 138.376648 1355.180054 139.122589 3287.659912 155.081207 17122.050781 156.102112 19025.359375 181.060745 1603.900024 183.112869 41112.21875 195.410156 1348.150024 199.071686 4081.98999 201.122604 1626.859985 220.196823 1341.540039 227.10257 13554.209961 233.76091 1678.579956 255.133789 32798.179688 258.788452 1452.650024 317.110413 1810.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016302302 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10+/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-GNKRQNHBSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302302 SCANS=15529 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302304 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-aspartic acid (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)16-11(8(3)17)13(21)15-9(14(22)23)6-10(18)19/h7-9,11,17H,4-6H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=KMVCEEBVALZZEX-VDXOJMHISA-N PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302304 SCANS=15530 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302306 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302306 SCANS=15531 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302308 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10+,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-BYXZRRGESA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302308 SCANS=15532 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302310 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302310 SCANS=15533 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302312 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)11(15-10(18)6-9(5)17)13(19)16-12(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9?,11-,12-/m0/s1 INCHIAUX=UVAGIKUOBNALIM-WEBCLNCGSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302312 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302312 SCANS=15534 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302314 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_188.mzML:scan:3288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302314 SCANS=15535 55.055119 1946.880005 57.988392 1373.189941 59.880402 1525.459961 66.980637 1597.420044 71.449623 1341.369995 78.423462 1460.150024 83.049843 11573.889648 89.039093 8913.879883 92.883537 1352.910034 116.049713 11238.269531 116.070763 1470.400024 118.065437 8093.680176 125.159721 1446.619995 125.963959 1434.449951 132.044067 2449.51001 134.060272 10432.419922 144.044464 113793.648438 147.240891 1470.829956 149.047592 3688.800049 162.054886 16934.269531 188.034256 394329.3125 216.065521 128692.9375 216.096313 2196.550049 229.060974 1625.939941 245.383652 1815.969971 333.240356 3732.219971 333.324982 1653.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016302316 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=AKSYTQQVYSASAL-AWEZNQCLSA-N PUBMED=AP_188.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302316 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302316 SCANS=15536 61.596088 1235.459961 64.88485 1486.050049 72.081512 10342.44043 93.070213 1868.560059 97.657784 1574.52002 103.054672 5950.629883 105.070374 2880.26001 119.073196 6251.140137 120.081047 95095.601562 125.452019 1397.26001 131.085724 4090.780029 144.101334 2317.149902 146.060181 13373.299805 148.112122 30083.279297 152.491699 1563.51001 164.070465 5321.47998 186.473419 1606.369995 192.101898 148917.9375 220.09761 5460.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016302318 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m1/s1 INCHIAUX=YMMZONPBGLOHHZ-ZCFIWIBFSA-N PUBMED=AP_188.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302318 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302318 SCANS=15537 50.655251 946.710022 70.065971 55778.898438 83.594002 1072.170044 86.060509 3127.580078 88.585861 1164.089966 90.055763 2998.689941 96.044807 2429.429932 98.09716 11117.610352 113.071373 45921.0 114.055382 31646.189453 139.050461 9946.139648 141.065765 5072.379883 141.102112 2261.070068 142.086395 165114.9375 158.059616 1430.540039 160.075516 3693.050049 172.076218 2358.050049 176.070602 3455.23999 185.055679 2084.159912 185.092178 10580.769531 187.10791 4932.919922 189.103104 3019.639893 202.082565 2102.77002 213.087036 2721.97998 231.097198 15778.589844 244.870987 1244.290039 248.14006 3048.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016302320 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-NHCYSSNCSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302320 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302320 SCANS=15538 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302322 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-11(6-10-7-16-9-17-10)14(22)19-12(8-20)15(23)24/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=YIAKSQRXCCBYDX-RYUDHWBXSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302322 SCANS=15539 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016302324 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(18)13-7-10(16)17)14-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m0/s1 INCHIAUX=QYBYCVBFIIIRSJ-KWQFWETISA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302324 SCANS=15540 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302326 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_glycine (known isomers: 9; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(18)13-7-10(16)17)14-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m0/s1 INCHIAUX=QYBYCVBFIIIRSJ-KWQFWETISA-N PUBMED=AP_188.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302326 SCANS=15541 53.12759 1348.23999 60.96244 1141.73999 61.541328 1221.01001 63.677319 1213.150024 65.958214 1240.26001 69.070686 1688.839966 72.081581 4047.449951 77.779617 1283.170044 79.484032 1179.630005 86.092407 1028.319946 86.097069 29206.070312 104.797394 1354.079956 116.070976 49385.460938 132.101868 3107.929932 135.687149 1440.290039 139.864182 1317.959961 144.065842 6248.22998 163.725784 1744.359985 176.50679 1418.619995 201.122635 1427.290039 215.41803 1369.26001 223.642349 1259.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016302328 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O5/c1-10(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(11(3)20)17(23)24/h4-8,11,13-14,20H,1,9H2,2-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,13+,14+/m1/s1 INCHIAUX=WXADXNWBPVFSSD-XBFCOCLRSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302328 SCANS=15542 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016302330 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-M PUBMED=AP_188.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302330 SCANS=15543 53.774521 1101.48999 56.05032 4140.990234 58.995831 1839.949951 76.02224 4936.240234 84.045036 43843.210938 91.258568 1526.119995 102.055267 4630.47998 112.075928 3135.550049 114.037842 1629.51001 116.942627 1360.819946 122.027428 11617.580078 128.034439 1526.949951 128.070816 45066.019531 130.050018 23166.679688 142.03212 24274.519531 148.04274 21966.820312 148.060425 5729.930176 156.065353 16227.320312 161.498993 1333.550049 170.026169 1860.890015 174.076111 29945.509766 176.038452 1976.550049 178.766861 1335.640015 183.164474 1442.689941 188.037476 21634.009766 202.07077 10014.669922 213.033096 5865.890137 215.046524 2486.330078 233.05954 1940.930054 241.063248 2136.75 245.483551 1708.420044 259.075439 2870.300049 282.122986 5985.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016302332 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302332 SCANS=15544 61.011509 3357.649902 63.384029 1217.119995 68.427856 1222.829956 85.822289 1265.780029 91.054787 2657.060059 103.054672 5252.339844 105.070358 3215.449951 107.471024 1352.949951 116.03434 2587.949951 119.073227 7211.290039 120.08107 78267.820312 128.070831 2638.77002 131.085876 2748.370117 140.764267 1602.300049 146.060287 12138.919922 147.876373 1393.069946 148.112091 26120.939453 162.141052 1275.77002 164.070679 4555.830078 176.073395 6772.169922 192.101883 109527.648438 238.769653 1825.290039 261.085724 2840.98999 307.129089 10413.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016302334 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302334 SCANS=15545 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302336 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-GLXQMMQGSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302336 SCANS=15546 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302339 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=WAXISLGWPLOEIS-ONGXEEELSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302339 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302339 SCANS=15547 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302341 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-isoleucine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CCOC)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(17)18)14-10(16)7-13-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,11-/m0/s1 INCHIAUX=GLKYQJUORHEXBQ-KWQFWETISA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302341 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302341 SCANS=15548 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302343 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-isoleucine (known isomers: 9; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CCOC)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(17)18)14-10(16)7-13-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,11-/m0/s1 INCHIAUX=GLKYQJUORHEXBQ-KWQFWETISA-N PUBMED=AP_188.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302343 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302343 SCANS=15549 53.12759 1348.23999 60.96244 1141.73999 61.541328 1221.01001 63.677319 1213.150024 65.958214 1240.26001 69.070686 1688.839966 72.081581 4047.449951 77.779617 1283.170044 79.484032 1179.630005 86.092407 1028.319946 86.097069 29206.070312 104.797394 1354.079956 116.070976 49385.460938 132.101868 3107.929932 135.687149 1440.290039 139.864182 1317.959961 144.065842 6248.22998 163.725784 1744.359985 176.50679 1418.619995 201.122635 1427.290039 215.41803 1369.26001 223.642349 1259.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016302344 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-aspartic acid (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)15-11(7(3)16)12(20)14-8(13(21)22)5-10(18)19/h6-8,11,16H,4-5H2,1-3H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=KXXUVFPVGUBJFQ-FYBVGQRMSA-N PUBMED=AP_188.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302344 SCANS=15550 58.42894 1143.97998 61.5247 1193.540039 66.091988 1344.099976 73.577629 1388.26001 82.065613 2044.060059 84.081482 6204.459961 111.09211 10123.230469 112.076286 2051.560059 117.553009 1221.040039 128.070587 7907.919922 137.070663 1611.949951 138.376648 1355.180054 139.122589 3287.659912 155.081207 17122.050781 156.102112 19025.359375 181.060745 1603.900024 183.112869 41112.21875 195.410156 1348.150024 199.071686 4081.98999 201.122604 1626.859985 220.196823 1341.540039 227.10257 13554.209961 233.76091 1678.579956 255.133789 32798.179688 258.788452 1452.650024 317.110413 1810.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016302347 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(13(20)21)6-11(19)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t7?,8-,9+,12+/m1/s1 INCHIAUX=VNXNPZTVGJHDGY-CDLSRNGISA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302347 SCANS=15551 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302348 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-serine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(14)10-3-7(13)11-6(4-12)9(15)16/h6,12H,1,3-4H2,2H3,(H,10,14)(H,11,13)(H,15,16)/t6-/m0/s1 INCHIAUX=DAUPNFMUPWOEFD-LURJTMIESA-N PUBMED=AP_188.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302348 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302348 SCANS=15552 50.655251 946.710022 70.065971 55778.898438 83.594002 1072.170044 86.060509 3127.580078 88.585861 1164.089966 90.055763 2998.689941 96.044807 2429.429932 98.09716 11117.610352 113.071373 45921.0 114.055382 31646.189453 139.050461 9946.139648 141.065765 5072.379883 141.102112 2261.070068 142.086395 165114.9375 158.059616 1430.540039 160.075516 3693.050049 172.076218 2358.050049 176.070602 3455.23999 185.055679 2084.159912 185.092178 10580.769531 187.10791 4932.919922 189.103104 3019.639893 202.082565 2102.77002 213.087036 2721.97998 231.097198 15778.589844 244.870987 1244.290039 248.14006 3048.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016302350 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartic acid_L-threonine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(12(19)20)5-10(18)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)(H,21,22)/t7-,8+,11+/m1/s1 INCHIAUX=SCVJYWCVSAYNBS-FYBVGQRMSA-N PUBMED=AP_188.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302350 SCANS=15553 58.42894 1143.97998 61.5247 1193.540039 66.091988 1344.099976 73.577629 1388.26001 82.065613 2044.060059 84.081482 6204.459961 111.09211 10123.230469 112.076286 2051.560059 117.553009 1221.040039 128.070587 7907.919922 137.070663 1611.949951 138.376648 1355.180054 139.122589 3287.659912 155.081207 17122.050781 156.102112 19025.359375 181.060745 1603.900024 183.112869 41112.21875 195.410156 1348.150024 199.071686 4081.98999 201.122604 1626.859985 220.196823 1341.540039 227.10257 13554.209961 233.76091 1678.579956 255.133789 32798.179688 258.788452 1452.650024 317.110413 1810.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016302352 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(20)17-12(15(21)16-9-13(18)19)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,21)(H,17,20)(H,18,19)/t12-/m0/s1 INCHIAUX=DJTHSTREGJEHKK-LBPRGKRZSA-N PUBMED=AP_188.mzML:scan:1948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302352 SCANS=15554 61.01157 13178.049805 84.582626 1413.829956 88.112663 8885.070312 92.554367 3017.5 104.555634 1571.319946 113.429161 1473.660034 115.054672 2398.469971 116.070877 2555.5 117.057701 2668.149902 128.070724 29550.859375 130.065384 19980.019531 131.072723 1736.72998 131.603989 1532.819946 132.080948 63810.628906 142.055344 1947.829956 142.06488 10646.490234 143.072891 4128.919922 144.044174 2841.51001 144.080841 4867.580078 145.052124 2780.0 146.081573 7151.620117 157.076096 5091.370117 158.083954 16439.289062 158.095978 1837.819946 159.091751 73187.28125 160.075699 60767.519531 160.111984 3957.560059 164.658432 1527.650024 167.059982 2243.719971 170.06012 20404.060547 171.149231 1612.680054 176.073929 42676.578125 176.088394 2852.77002 185.070938 117159.1875 187.122696 2467.909912 197.128372 5628.180176 202.086578 44474.0 203.081482 24635.849609 217.097183 4555.200195 231.112793 193594.046875 243.170105 14340.169922 245.091599 16604.050781 259.107819 5893.970215 291.135742 1880.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016302354 PEPMASS=308.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(20)17-12(15(21)16-9-13(18)19)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,21)(H,17,20)(H,18,19)/t12-/m0/s1 INCHIAUX=DJTHSTREGJEHKK-LBPRGKRZSA-N PUBMED=AP_188.mzML:scan:1962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302354 SCANS=15555 79.319763 1502.73999 92.547562 2262.830078 103.419243 1510.449951 115.054604 2382.840088 117.05764 2425.219971 130.065308 17300.550781 132.080917 46800.121094 136.004837 1319.349976 136.07515 2473.530029 142.065125 4688.649902 143.072845 2445.0 144.045135 1472.780029 144.08075 5774.680176 145.052124 1633.099976 157.075943 2191.719971 158.084366 9192.69043 159.091827 62779.730469 160.075714 50730.660156 160.112091 3346.370117 167.061035 1959.849976 170.059998 17084.349609 182.593231 1820.27002 185.070984 100827.359375 187.122925 2779.189941 202.086731 46536.480469 203.081558 23646.869141 213.064636 3500.26001 217.096954 4091.429932 231.112839 230184.46875 232.954636 1503.75 245.092285 26257.650391 259.107086 12463.44043 291.13382 10150.25 297.900635 1506.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016302356 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-serine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=QVXAOZKLRSNPLA-NPPUSCPJSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302356 SCANS=15556 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302358 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(6-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=SPDWKSMUFKRETE-CDLSRNGISA-N PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302358 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302358 SCANS=15557 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302360 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-serine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)13-8(3)11(17)14-9(6-15)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=YUQSHZZRCJAQTK-NPPUSCPJSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302360 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302360 SCANS=15558 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302362 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302362 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302362 SCANS=15559 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302364 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11+,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-BEZGRXCVSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302364 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302364 SCANS=15560 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302366 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)18-11(5-10-6-16-8-17-10)14(22)19-12(7-20)15(23)24/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=SMFCYPBYFXXCAW-WEBCLNCGSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302366 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302366 SCANS=15561 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016302368 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_188.mzML:scan:3291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302368 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302368 SCANS=15562 55.05286 2203.949951 55.05518 35415.390625 57.070801 104949.34375 59.049858 7572.990234 64.34539 1418.23999 67.543251 1426.199951 73.707497 1503.790039 80.443512 1702.5 83.086227 53423.929688 89.060562 1795.469971 94.560852 1482.959961 98.98468 60015.191406 101.096619 105234.890625 116.070763 3393.689941 116.994766 4130.439941 125.000107 20732.679688 142.122574 11519.080078 143.010483 62538.839844 184.434067 1591.439941 196.166153 1600.699951 199.073044 295313.0 219.596573 1785.199951 225.089066 4270.169922 243.099274 10910.259766 262.636963 1846.150024 294.165771 2007.170044 299.161591 71673.359375 350.242218 1779.959961 399.250977 6652.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016302370 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302370 SCANS=15563 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302372 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)17-12(10(5)18)14(20)16-11(8(2)3)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=PENGKYVREUJNKR-WSWARRKISA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302372 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302372 SCANS=15564 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302374 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-alanine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(14-9(16)5-7(3)15)11(17)13-8(4)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=GIXWXSKASCQYCA-CFGJQEBVSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302374 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302374 SCANS=15565 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302376 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302376 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302376 SCANS=15566 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302378 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-9(3)4)14(20)17-13(10(5)18)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=UTLMEHPWUAGPDE-MDZLAQPJSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302378 SCANS=15567 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302380 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-valine_L-alanine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(12(18)14-9(4)13(19)20)15-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=DGUSSESBLHIVAM-ONGXEEELSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302380 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302380 SCANS=15568 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302382 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(14-9(17)4-7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GLQUPAZTJUAWHE-CFGJQEBVSA-N PUBMED=AP_188.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302382 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302382 SCANS=15569 54.40379 1005.890015 68.226173 1356.650024 68.733543 1419.060059 79.417664 1184.449951 82.034264 1312.23999 82.065811 2530.76001 84.045464 1673.319946 84.076721 2227.860107 84.081467 31039.050781 98.060822 1991.160034 100.076202 7005.27002 107.722893 1401.849976 112.112442 4768.040039 113.799583 1431.27002 114.591988 1249.329956 118.065247 1482.459961 127.0868 11125.259766 128.070831 38761.640625 130.065445 6989.810059 132.081009 3929.669922 137.882446 1446.640015 144.081055 3067.620117 146.060287 13688.910156 153.065857 6180.790039 156.101959 104649.84375 159.09169 26782.439453 161.059494 1829.48999 170.060272 4007.379883 188.070663 27048.480469 199.108307 6531.5 205.097046 5668.790039 213.101669 2499.050049 243.165192 1453.199951 245.130096 17374.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016302384 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(7-11(19)20)13(21)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=WFGPWAMLWBHEIX-PTRXPTGYSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302384 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302384 SCANS=15570 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302386 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)21-15(18(25)22-16(10-23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=BMFMUJQXIOVVAI-QBZZVYAZSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302386 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302386 SCANS=15571 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302388 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302388 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302388 SCANS=15572 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302390 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)16-11(9-18)14(20)17-13(15(21)22)10(3)5-2/h10-11,13,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t10-,11+,13-/m0/s1 INCHIAUX=OLLNKKBPQNQUGK-LOWVWBTDSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302390 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302390 SCANS=15573 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302392 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302392 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302392 SCANS=15574 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302394 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-11(8-10(2)3)14(20)17-12(9-18)15(21)22/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=YBSZMZZLZFWJTF-RYUDHWBXSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302394 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302394 SCANS=15575 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302397 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302397 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302397 SCANS=15576 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302399 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10+,12-/m1/s1 INCHIAUX=VKHGRPXRAPLWNX-BGTKRCNHSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302399 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302399 SCANS=15577 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302401 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-alanine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JAFFQEXJQVFKMA-NPPUSCPJSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302401 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302401 SCANS=15578 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302403 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_glycine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-6(13)3-4-8(14)11-5-9(15)12-7(2)10(16)17/h7H,3-5H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t7-/m0/s1 INCHIAUX=ASJQFPMPPKVRRS-ZETCQYMHSA-N PUBMED=AP_188.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302403 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302403 SCANS=15579 52.78244 914.75 56.179909 942.780029 70.065987 5850.75 86.097107 27233.019531 92.54747 2899.330078 102.055496 3991.389893 116.070976 12695.950195 125.070702 1269.339966 132.101974 2048.199951 135.760178 1186.23999 142.086517 11082.200195 153.06572 1757.640015 157.076035 1538.719971 171.076019 2521.52002 180.394791 1327.72998 185.070984 3025.610107 199.071259 2516.030029 222.571503 1331.420044 245.166061 2548.75 245.187744 1492.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302405 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(13(20)21)7-11(19)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=ZSHPHUZUMUFYNH-PTRXPTGYSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302405 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302405 SCANS=15580 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302407 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302407 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302407 SCANS=15581 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302409 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(14(20)21)16-13(19)10(7(2)3)15-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=AEASCWWPJWJTKQ-LSJOCFKGSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302409 SCANS=15582 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302411 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-2-3-5-10-16(22)19-14(11-13-8-6-4-7-9-13)17(23)20-15(12-21)18(24)25/h4,6-9,14-15,21H,2-3,5,10-12H2,1H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=LPISCXQNUISKBD-GJZGRUSLSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302411 SCANS=15583 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302413 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-13(9-11-5-7-12(21)8-6-11)16(23)19-14(10-20)17(24)25/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=CDGUNHMVGFOJGP-KBPBESRZSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302413 SCANS=15584 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302415 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_188.mzML:scan:3291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302415 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302415 SCANS=15585 55.05286 2203.949951 55.05518 35415.390625 57.070801 104949.34375 59.049858 7572.990234 64.34539 1418.23999 67.543251 1426.199951 73.707497 1503.790039 80.443512 1702.5 83.086227 53423.929688 89.060562 1795.469971 94.560852 1482.959961 98.98468 60015.191406 101.096619 105234.890625 116.070763 3393.689941 116.994766 4130.439941 125.000107 20732.679688 142.122574 11519.080078 143.010483 62538.839844 184.434067 1591.439941 196.166153 1600.699951 199.073044 295313.0 219.596573 1785.199951 225.089066 4270.169922 243.099274 10910.259766 262.636963 1846.150024 294.165771 2007.170044 299.161591 71673.359375 350.242218 1779.959961 399.250977 6652.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016302417 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-leucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=AHWGTURAFDABRZ-WDEREUQCSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302417 SCANS=15586 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302419 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-7(2)11(13(19)20)15-12(18)9(4)14-10(17)6-5-8(3)16/h7,9,11H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=GJYPPTBFTOYUBT-ONGXEEELSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302419 SCANS=15587 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302421 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C9H14N2O5/c1-4(10-8(14)6(3)12)7(13)11-5(2)9(15)16/h4-5H,1-3H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1 INCHIAUX=IQGVHIBONSOLFW-WHFBIAKZSA-N PUBMED=AP_188.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302421 SCANS=15588 50.655251 946.710022 70.065971 55778.898438 83.594002 1072.170044 86.060509 3127.580078 88.585861 1164.089966 90.055763 2998.689941 96.044807 2429.429932 98.09716 11117.610352 113.071373 45921.0 114.055382 31646.189453 139.050461 9946.139648 141.065765 5072.379883 141.102112 2261.070068 142.086395 165114.9375 158.059616 1430.540039 160.075516 3693.050049 172.076218 2358.050049 176.070602 3455.23999 185.055679 2084.159912 185.092178 10580.769531 187.10791 4932.919922 189.103104 3019.639893 202.082565 2102.77002 213.087036 2721.97998 231.097198 15778.589844 244.870987 1244.290039 248.14006 3048.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016302423 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(19)13-6-10(17)18)14-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7-,8?,11-/m1/s1 INCHIAUX=JIXHOAUQLHQARF-RBTFRQDQSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302423 SCANS=15589 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302425 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_glycine (known isomers: 9; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(19)13-6-10(17)18)14-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7-,8?,11-/m1/s1 INCHIAUX=JIXHOAUQLHQARF-RBTFRQDQSA-N PUBMED=AP_188.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302425 SCANS=15590 53.12759 1348.23999 60.96244 1141.73999 61.541328 1221.01001 63.677319 1213.150024 65.958214 1240.26001 69.070686 1688.839966 72.081581 4047.449951 77.779617 1283.170044 79.484032 1179.630005 86.092407 1028.319946 86.097069 29206.070312 104.797394 1354.079956 116.070976 49385.460938 132.101868 3107.929932 135.687149 1440.290039 139.864182 1317.959961 144.065842 6248.22998 163.725784 1744.359985 176.50679 1418.619995 201.122635 1427.290039 215.41803 1369.26001 223.642349 1259.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016302427 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-alanine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-NPPUSCPJSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302427 SCANS=15591 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302429 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(13(20)21)7-11(19)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=ZSHPHUZUMUFYNH-PTRXPTGYSA-N PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302429 SCANS=15592 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302431 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)19-14(10-13-7-5-4-6-8-13)17(23)20-16(12(3)21)18(24)25/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=SBBUCLVYWQVVBB-INWMFGNUSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302431 SCANS=15593 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302433 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302433 SCANS=15594 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302435 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12+/m1/s1 INCHIAUX=CLAVBCFXVLUHFP-PWSUYJOCSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302435 SCANS=15595 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302437 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)18-13(16(22)17-11-15(20)21)10-12-7-5-4-6-8-12/h3-9,13H,2,10-11H2,1H3,(H,17,22)(H,18,19)(H,20,21)/b9-3+/t13-/m0/s1 INCHIAUX=DLOSCLQVEIRIEE-FOWFJEMPSA-N PUBMED=AP_188.mzML:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302437 SCANS=15596 53.119289 1074.319946 58.38464 1099.72998 59.358299 1076.079956 62.015781 1114.209961 62.745941 1394.040039 72.829674 1292.02002 74.461632 1209.630005 75.758499 1258.26001 82.874527 1402.5 90.977333 2097.350098 118.064903 2185.560059 130.065247 12935.879883 132.080872 31850.259766 142.065155 4512.589844 143.072983 6091.100098 144.0811 5379.350098 146.06015 1365.77002 157.075821 2911.439941 158.083542 7058.160156 159.091675 39778.210938 160.075516 3522.469971 169.074539 1359.420044 170.060043 7251.359863 174.091476 4442.370117 185.070984 65317.621094 187.582291 1607.040039 188.069809 1883.01001 203.081543 15010.19043 216.101837 15659.080078 231.112671 122521.546875 259.108124 8798.900391 267.371277 1479.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016302439 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=DZINWGLRPXDWIR-MQWKRIRWSA-N PUBMED=AP_188.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302439 SCANS=15597 50.910172 1096.290039 58.065979 1942.930054 58.995972 7290.049805 63.637901 1231.040039 71.073669 7180.169922 72.045273 3257.840088 73.618881 1307.339966 74.002663 2903.639893 74.006691 57071.480469 74.060501 1549.180054 75.026932 2059.98999 76.018303 1801.819946 76.022346 20199.140625 78.013611 1305.180054 85.01107 2850.560059 86.024117 2288.159912 87.026802 3897.830078 100.075974 2807.909912 101.071083 4083.709961 102.00132 57128.328125 102.037727 21010.669922 103.045311 3741.889893 104.053146 12368.0 105.037117 1959.119995 114.055794 7674.189941 114.06189 1664.780029 117.995987 6388.120117 121.031738 2402.23999 130.032059 4065.570068 130.065292 33913.300781 132.044418 16286.269531 132.065613 2402.679932 146.027084 189779.75 146.059494 3956.590088 147.058594 29492.220703 148.042725 57433.789062 157.076126 9677.509766 158.060104 39928.710938 159.092361 2622.290039 160.133057 3912.030029 173.070541 7383.169922 174.021988 27069.539062 174.091949 2340.340088 175.053268 9845.950195 175.086594 36602.019531 176.073837 5327.899902 178.540802 1408.76001 179.700531 1482.920044 185.070831 2992.330078 192.069214 8013.509766 201.065826 18435.710938 202.085876 2263.540039 203.082336 2993.389893 217.753494 1485.390015 219.079575 5657.129883 220.063782 328789.09375 222.416458 1336.060059 231.113235 3638.370117 247.07373 2709.23999 247.107788 9107.769531 247.128357 1568.339966 248.058807 4505.799805 275.104065 2034.459961 293.11673 3115.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016302441 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m0/s1 INCHIAUX=DZINWGLRPXDWIR-MQWKRIRWSA-N PUBMED=AP_188.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302441 SCANS=15598 50.460281 1150.969971 51.095421 1181.959961 58.995789 3697.050049 66.216057 1167.650024 69.402992 1258.670044 71.073738 1290.849976 71.587334 1675.349976 72.081612 26846.810547 74.006607 2029.079956 74.880768 1259.099976 75.513786 1579.0 76.02224 10198.540039 78.061752 1258.040039 92.553223 2166.409912 101.668533 1354.170044 102.001053 4394.830078 104.053497 2311.060059 104.775513 1273.550049 110.069099 1568.280029 113.042267 6071.830078 118.086197 7454.350098 120.080994 1778.27002 130.064911 6781.450195 132.04451 4417.399902 139.033966 1664.930054 142.049759 1270.02002 148.042679 64438.828125 157.076172 3317.75 158.060425 8023.549805 160.133438 2840.580078 173.071548 1950.630005 175.086426 8890.889648 176.038086 3356.52002 177.02066 1314.410034 201.065842 6561.830078 202.073517 1301.329956 202.089417 8771.860352 247.110229 5325.140137 290.615448 1556.040039 314.875732 1960.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016302443 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O6/c1-9(2)14(17(24)25)19-16(23)13(18-15(22)10(3)20)8-11-4-6-12(21)7-5-11/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JTBSEFRRTIBWAP-KBPBESRZSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302443 SCANS=15599 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302445 PEPMASS=256.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_glycine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCC(=O)NC(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C10H13N3O5/c1-2-3-7(14)12-5-9(16)13-8(15)4-6(11)10(17)18/h6H,4-5,11H2,1H3,(H,12,14)(H,17,18)(H,13,15,16)/t6-/m0/s1 INCHIAUX=BMTYKCBDCPFABZ-LURJTMIESA-N PUBMED=AP_188.mzML:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302445 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302445 SCANS=15600 53.11124 1232.040039 53.29998 1115.609985 56.930618 1240.119995 70.480263 1213.030029 74.060463 1491.420044 79.609016 1218.619995 81.353233 1187.410034 83.061234 1941.930054 89.060226 5592.919922 90.519821 1180.959961 93.044579 1622.130005 95.060921 2349.909912 109.064011 3185.179932 110.071693 24950.779297 113.896362 1294.719971 116.024361 1245.47998 133.085861 4767.470215 136.040253 1728.910034 136.050659 35972.691406 145.989594 2060.449951 154.06105 4463.27002 173.98497 2229.679932 182.056473 3883.409912 182.092499 79000.507812 183.095535 1588.650024 188.001328 1590.640015 191.995377 2374.149902 210.087204 4430.569824 228.09787 13554.5 232.999588 2000.439941 238.082199 7894.049805 239.148605 3804.040039 256.092987 15005.419922 256.263763 4885.220215 259.49292 1124.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016302446 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302446 SCANS=15601 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302448 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10+,11-/m1/s1 INCHIAUX=GHDRRGJMIZHTBX-MEPUWVQWSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302448 SCANS=15602 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302450 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-14(10-13-7-5-4-6-8-13)17(23)20-15(11-21)18(24)25/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=FVSKEIJRLQUJPU-ZRNAQANOSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302450 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302450 SCANS=15603 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302452 PEPMASS=491.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C29H50N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-27(24(5)7-2)28(33)31-26(23(3)4)29(34)35/h11-12,14-15,17-18,23-24,26-27H,6-10,13,16,19-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b12-11-,15-14-,18-17-/t24-,26-,27-/m0/s1 INCHIAUX=BGPUYKXAFBOCRQ-KHGSZNELSA-N PUBMED=AP_188.mzML:scan:3298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302452 SCANS=15604 50.322441 1405.040039 61.37286 1733.939941 67.055237 1787.540039 67.773979 1497.880005 72.045128 12642.429688 76.677658 1894.079956 79.055252 2379.030029 80.002182 1976.27002 81.070839 4667.810059 82.599693 1620.790039 83.086288 2221.179932 93.070427 5257.5 95.086258 7177.200195 102.128166 2225.780029 103.00486 2146.600098 105.070503 6829.640137 107.085968 6061.759766 109.065086 2229.830078 109.101837 3101.030029 117.070671 4014.600098 119.085899 5718.580078 121.101601 4954.859863 123.080917 2806.070068 128.107254 35038.929688 131.085876 4465.560059 133.101517 8469.089844 135.080353 3155.689941 135.117264 4380.660156 136.708694 1724.959961 142.122787 3502.820068 143.085526 5879.899902 145.101181 10448.370117 147.080978 2433.73999 147.116837 9538.879883 149.133118 2718.570068 154.122223 2216.48999 157.101654 2386.110107 159.116867 14068.839844 161.13298 11654.469727 163.11145 1940.189941 165.12767 2209.439941 168.138641 4557.759766 170.153839 2372.290039 171.116791 5276.310059 173.132767 7165.149902 175.112137 3974.050049 175.148499 2748.47998 177.12822 3481.090088 179.214737 2120.550049 182.154053 2494.209961 185.132629 4625.879883 187.148727 2225.280029 189.127594 3740.22998 191.142715 4667.609863 197.133362 3047.540039 199.148529 12823.639648 201.163818 2942.709961 208.169815 5020.490234 211.149033 2384.439941 213.164093 8677.900391 215.179108 2780.409912 217.159485 2859.169922 220.167496 2564.899902 222.18573 5377.0 223.148575 3391.620117 227.143906 3052.939941 229.158676 2433.659912 234.185593 2200.530029 236.201462 3418.22998 241.158768 3340.850098 272.384827 2322.969971 277.197906 2130.649902 278.249084 3777.679932 295.243103 4197.370117 319.242432 6706.680176 337.252899 17561.539062 355.26236 5695.120117 357.444153 2312.77002 382.310699 29824.099609 400.321106 381309.78125 441.347504 2529.709961 446.326599 181484.046875 471.824585 2140.560059 487.36377 2590.909912 491.367798 2282.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016302454 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302454 SCANS=15605 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302456 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=KFRXWGSUENDRSK-JFGNBEQYSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302456 SCANS=15606 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302458 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_188.mzML:scan:3291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302458 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302458 SCANS=15607 55.05286 2203.949951 55.05518 35415.390625 57.070801 104949.34375 59.049858 7572.990234 64.34539 1418.23999 67.543251 1426.199951 73.707497 1503.790039 80.443512 1702.5 83.086227 53423.929688 89.060562 1795.469971 94.560852 1482.959961 98.98468 60015.191406 101.096619 105234.890625 116.070763 3393.689941 116.994766 4130.439941 125.000107 20732.679688 142.122574 11519.080078 143.010483 62538.839844 184.434067 1591.439941 196.166153 1600.699951 199.073044 295313.0 219.596573 1785.199951 225.089066 4270.169922 243.099274 10910.259766 262.636963 1846.150024 294.165771 2007.170044 299.161591 71673.359375 350.242218 1779.959961 399.250977 6652.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016302460 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tryptophan_L-threonine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)21-15(18(25)22-16(11(3)23)19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,24)(H,22,25)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=JNDYMPBHINSSJK-RLCCDNCMSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302460 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302460 SCANS=15608 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302462 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302462 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302462 SCANS=15609 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302464 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10+,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-FNTGERGOSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302464 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302464 SCANS=15610 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302466 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10+/m1/s1 INCHIAUX=VHZUELOBSSGTQO-SCZZXKLOSA-N PUBMED=AP_188.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302466 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302466 SCANS=15611 54.40379 1005.890015 68.226173 1356.650024 68.733543 1419.060059 79.417664 1184.449951 82.034264 1312.23999 82.065811 2530.76001 84.045464 1673.319946 84.076721 2227.860107 84.081467 31039.050781 98.060822 1991.160034 100.076202 7005.27002 107.722893 1401.849976 112.112442 4768.040039 113.799583 1431.27002 114.591988 1249.329956 118.065247 1482.459961 127.0868 11125.259766 128.070831 38761.640625 130.065445 6989.810059 132.081009 3929.669922 137.882446 1446.640015 144.081055 3067.620117 146.060287 13688.910156 153.065857 6180.790039 156.101959 104649.84375 159.09169 26782.439453 161.059494 1829.48999 170.060272 4007.379883 188.070663 27048.480469 199.108307 6531.5 205.097046 5668.790039 213.101669 2499.050049 243.165192 1453.199951 245.130096 17374.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016302468 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302468 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302468 SCANS=15612 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302470 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11-,13-/m0/s1 INCHIAUX=WBFUHHZWHDVSRV-GVXVVHGQSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302470 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302470 SCANS=15613 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302472 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-12(2)10-16(21)19-13(3)17(22)20-15(18(23)24)11-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=MYCLQPDXQGDTNH-MHEXWIEDSA-N PUBMED=AP_188.mzML:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302472 SCANS=15614 59.08754 1313.150024 78.072403 1380.790039 80.069206 1455.97998 92.548439 1860.949951 106.065941 1704.910034 118.065033 1481.199951 142.065445 6138.299805 143.072754 7327.02002 144.080902 20776.869141 146.060059 1855.040039 156.080795 19996.150391 158.096542 1750.349976 184.075638 3562.360107 186.075027 1797.920044 186.091461 3492.48999 216.101929 57610.339844 218.117218 8128.930176 232.116211 6666.25 261.159698 110666.421875 289.154724 33568.878906 335.196289 88719.96875 335.237305 3259.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016302474 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(15-12(18)6-9(3)4)13(19)16-11(7-17)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=NAAMCBOMGNYRDS-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302474 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302474 SCANS=15615 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302476 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-8-12(2)16(21)19-13(3)17(22)20-15(18(23)24)11-14-9-6-5-7-10-14/h5-7,9-10,12-13,15H,4,8,11H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=WWNAHASIJHILOH-MHEXWIEDSA-N PUBMED=AP_188.mzML:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302476 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302476 SCANS=15616 59.08754 1313.150024 78.072403 1380.790039 80.069206 1455.97998 92.548439 1860.949951 106.065941 1704.910034 118.065033 1481.199951 142.065445 6138.299805 143.072754 7327.02002 144.080902 20776.869141 146.060059 1855.040039 156.080795 19996.150391 158.096542 1750.349976 184.075638 3562.360107 186.075027 1797.920044 186.091461 3492.48999 216.101929 57610.339844 218.117218 8128.930176 232.116211 6666.25 261.159698 110666.421875 289.154724 33568.878906 335.196289 88719.96875 335.237305 3259.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016302478 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-3-11(2)15(20)17-10-14(19)18-13(16(21)22)9-12-7-5-4-6-8-12/h3-8,13H,9-10H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/b11-3+/t13-/m0/s1 INCHIAUX=NZJFSLAASYGMDG-TWXILYBASA-N PUBMED=AP_188.mzML:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302478 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302478 SCANS=15617 53.119289 1074.319946 58.38464 1099.72998 59.358299 1076.079956 62.015781 1114.209961 62.745941 1394.040039 72.829674 1292.02002 74.461632 1209.630005 75.758499 1258.26001 82.874527 1402.5 90.977333 2097.350098 118.064903 2185.560059 130.065247 12935.879883 132.080872 31850.259766 142.065155 4512.589844 143.072983 6091.100098 144.0811 5379.350098 146.06015 1365.77002 157.075821 2911.439941 158.083542 7058.160156 159.091675 39778.210938 160.075516 3522.469971 169.074539 1359.420044 170.060043 7251.359863 174.091476 4442.370117 185.070984 65317.621094 187.582291 1607.040039 188.069809 1883.01001 203.081543 15010.19043 216.101837 15659.080078 231.112671 122521.546875 259.108124 8798.900391 267.371277 1479.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016302480 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-serine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)13-8(2)11(17)14-9(7-15)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=UKFNUFJGJUVMGH-IUCAKERBSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302480 SCANS=15618 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302482 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-aspartic acid (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)16-12(8(3)17)13(21)15-9(14(22)23)6-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=LCJXFIRQGVECIO-CDLSRNGISA-N PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302482 SCANS=15619 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302484 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_glycine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(18)14-10(8(3)15)12(19)13-6-9(16)17/h7-8,10,15H,4-6H2,1-3H3,(H,13,19)(H,14,18)(H,16,17)/t7?,8-,10+/m1/s1 INCHIAUX=RMURKYZVTUZHNM-VWHDNNRLSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302484 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302484 SCANS=15620 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302486 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1 INCHIAUX=JINVPVVZLAKZFM-JFGNBEQYSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302486 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302486 SCANS=15621 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302488 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302488 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302488 SCANS=15622 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302490 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(15(21)22)17-14(20)13(10(5)18)16-11(19)7-8(2)3/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=QKDWFBULKMOWMX-LFSVMHDDSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302490 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302490 SCANS=15623 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302493 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-histidine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-8(2)13(15(23)24)19-14(22)11(5-10-6-16-7-17-10)18-12(21)4-9(3)20/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,13-/m0/s1 INCHIAUX=IGFNPOQBCFSQAC-PAJVWHMTSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302493 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302493 SCANS=15624 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016302495 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=VHNPSFJPERVJMR-RGUNJIMZSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302495 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302495 SCANS=15625 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016302497 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-histidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-11(6-19)13(21)18-10(14(22)23)4-9-5-15-7-16-9/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=JQIRONMZWJUKER-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302497 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302497 SCANS=15626 50.39254 1210.180054 57.79747 1267.640015 70.017021 1544.390015 72.081467 1736.579956 74.006638 1683.23999 90.605904 1462.859985 98.060806 2864.639893 99.091812 1912.219971 100.112083 1830.790039 110.071663 39792.78125 116.070953 8516.730469 120.011581 2397.370117 144.081161 2432.689941 144.101761 12140.200195 154.677002 1232.449951 156.076843 45965.199219 159.475723 1690.199951 161.557297 1441.180054 166.06163 1892.369995 167.686584 1427.630005 206.048538 5175.930176 226.216705 7832.910156 228.286728 1574.579956 243.168335 1591.050049 281.161316 2201.52002 301.416473 1601.5 308.061279 1450.900024 327.166992 10977.389648 333.801178 1588.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016302499 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-16(12-13-7-9-14(23)10-8-13)18(25)22-15(19(26)27)6-3-4-11-20/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=HDLJMGOLDMMWBO-HOTGVXAUSA-N PUBMED=AP_188.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302499 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302499 SCANS=15627 60.498589 1264.459961 68.830887 1683.869995 72.081306 3243.72998 78.678459 1513.329956 95.411652 1655.430054 130.065323 17945.919922 132.080887 36579.03125 142.065277 4524.640137 144.080795 5828.27002 152.545837 1744.689941 157.076569 2908.330078 158.084396 9072.740234 158.095215 1856.22998 159.091736 50747.449219 160.07579 4851.529785 160.111832 1739.719971 170.059723 8498.379883 185.070892 60296.269531 187.122269 2190.219971 195.512131 1703.52002 202.073166 2355.399902 203.081909 18710.810547 231.112762 183431.796875 259.107422 23532.419922 305.742737 1700.079956 360.012543 2006.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016302501 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-cysteine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)14-10(7(3)15)11(17)13-8(5-20)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=YGVWWBFFPZCBPH-WEDXCCLWSA-N PUBMED=AP_188.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302501 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302501 SCANS=15628 50.35902 993.640015 54.219101 1237.170044 58.009399 1195.959961 58.995819 2685.340088 60.021679 1212.910034 68.656693 1259.880005 71.073563 1909.150024 72.081177 1659.569946 76.022247 9422.5 83.357323 1272.930054 86.097076 35755.03125 102.001244 2856.949951 102.055367 11049.280273 125.756447 1378.550049 127.057716 4089.0 132.101822 7234.399902 135.912018 1393.469971 141.106232 1647.790039 148.042725 40653.550781 158.117615 41619.5 190.951279 1551.969971 216.10585 2507.090088 241.401657 1353.0 256.073364 1552.72998 261.12674 5950.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016302503 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(16-10(17)6-7-23-3)13(20)15-9(14(21)22)4-5-11(18)19/h8-9,12H,4-7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/p-2/t9-,12-/m0/s1 INCHIAUX=ZNVXLWBZPXQLRL-CABZTGNLSA-L PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302503 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302503 SCANS=15629 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302505 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@@H](NC(=O)C(C)=O)C(C)C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(15-11(17)8(3)16)12(18)14-9(13(19)20)5-6-21-4/h7,9-10H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=VMWXDPZMLBASRG-UWVGGRQHSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302505 SCANS=15630 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302507 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)19-12(7-20)14(22)18-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=QQCTWOQBVIVGGG-WEBCLNCGSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302507 SCANS=15631 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016302509 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(14-9(16)4-5-20-3)11(17)13-8(6-15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=HGPHWOQLCMRUNL-WPRPVWTQSA-N PUBMED=AP_188.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302509 SCANS=15632 54.40379 1005.890015 68.226173 1356.650024 68.733543 1419.060059 79.417664 1184.449951 82.034264 1312.23999 82.065811 2530.76001 84.045464 1673.319946 84.076721 2227.860107 84.081467 31039.050781 98.060822 1991.160034 100.076202 7005.27002 107.722893 1401.849976 112.112442 4768.040039 113.799583 1431.27002 114.591988 1249.329956 118.065247 1482.459961 127.0868 11125.259766 128.070831 38761.640625 130.065445 6989.810059 132.081009 3929.669922 137.882446 1446.640015 144.081055 3067.620117 146.060287 13688.910156 153.065857 6180.790039 156.101959 104649.84375 159.09169 26782.439453 161.059494 1829.48999 170.060272 4007.379883 188.070663 27048.480469 199.108307 6531.5 205.097046 5668.790039 213.101669 2499.050049 243.165192 1453.199951 245.130096 17374.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016302511 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302511 SCANS=15633 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302513 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(15(20)21)16-14(19)13(10(3)4)17-12(18)6-7-22-5/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=CWUFLQGZSCGEDZ-AAEUAGOBSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302513 SCANS=15634 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302515 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=XVHVCKXUWMOGEA-ZJUUUORDSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302515 SCANS=15635 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302517 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302517 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302517 SCANS=15636 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302519 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-11(6-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=HXBKZUFECNLPSB-RAMGSTBQSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302519 SCANS=15637 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302520 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=KFIXYSMBSHOQDK-KBPBESRZSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302520 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302520 SCANS=15638 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016302522 PEPMASS=491.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-leucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H50N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)30-25(22-23(2)3)28(33)31-27(24(4)5)29(34)35/h10-11,13-14,16-17,23-25,27H,6-9,12,15,18-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b11-10-,14-13-,17-16-/t25-,27-/m0/s1 INCHIAUX=PFGCNGFEXAVJKY-GCHGEGNUSA-N PUBMED=AP_188.mzML:scan:3298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302522 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302522 SCANS=15639 50.322441 1405.040039 61.37286 1733.939941 67.055237 1787.540039 67.773979 1497.880005 72.045128 12642.429688 76.677658 1894.079956 79.055252 2379.030029 80.002182 1976.27002 81.070839 4667.810059 82.599693 1620.790039 83.086288 2221.179932 93.070427 5257.5 95.086258 7177.200195 102.128166 2225.780029 103.00486 2146.600098 105.070503 6829.640137 107.085968 6061.759766 109.065086 2229.830078 109.101837 3101.030029 117.070671 4014.600098 119.085899 5718.580078 121.101601 4954.859863 123.080917 2806.070068 128.107254 35038.929688 131.085876 4465.560059 133.101517 8469.089844 135.080353 3155.689941 135.117264 4380.660156 136.708694 1724.959961 142.122787 3502.820068 143.085526 5879.899902 145.101181 10448.370117 147.080978 2433.73999 147.116837 9538.879883 149.133118 2718.570068 154.122223 2216.48999 157.101654 2386.110107 159.116867 14068.839844 161.13298 11654.469727 163.11145 1940.189941 165.12767 2209.439941 168.138641 4557.759766 170.153839 2372.290039 171.116791 5276.310059 173.132767 7165.149902 175.112137 3974.050049 175.148499 2748.47998 177.12822 3481.090088 179.214737 2120.550049 182.154053 2494.209961 185.132629 4625.879883 187.148727 2225.280029 189.127594 3740.22998 191.142715 4667.609863 197.133362 3047.540039 199.148529 12823.639648 201.163818 2942.709961 208.169815 5020.490234 211.149033 2384.439941 213.164093 8677.900391 215.179108 2780.409912 217.159485 2859.169922 220.167496 2564.899902 222.18573 5377.0 223.148575 3391.620117 227.143906 3052.939941 229.158676 2433.659912 234.185593 2200.530029 236.201462 3418.22998 241.158768 3340.850098 272.384827 2322.969971 277.197906 2130.649902 278.249084 3777.679932 295.243103 4197.370117 319.242432 6706.680176 337.252899 17561.539062 355.26236 5695.120117 357.444153 2312.77002 382.310699 29824.099609 400.321106 381309.78125 441.347504 2529.709961 446.326599 181484.046875 471.824585 2140.560059 487.36377 2590.909912 491.367798 2282.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016302524 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14+/m0/s1 INCHIAUX=LHZOEEZGQCPVFP-UONOGXRCSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302524 SCANS=15640 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302527 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302527 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302527 SCANS=15641 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302529 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(14(20)21)15-13(19)11(9(5)17)16-12(18)7(2)3/h8-11,17H,2,6H2,1,3-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=OXEXDKISSTZTLR-VLEAKVRGSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302529 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302529 SCANS=15642 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302531 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)18-13(8-11-4-6-12(21)7-5-11)16(23)19-14(9-20)17(24)25/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/b10-3+/t13-,14-/m0/s1 INCHIAUX=ZWGMYCYENBPGGA-POIIIUBBSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302531 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302531 SCANS=15643 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302533 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)18-10-16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=IRNCEWMAULGNIQ-IAXJKZSUSA-N PUBMED=AP_188.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302533 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302533 SCANS=15644 61.596088 1235.459961 64.88485 1486.050049 72.081512 10342.44043 93.070213 1868.560059 97.657784 1574.52002 103.054672 5950.629883 105.070374 2880.26001 119.073196 6251.140137 120.081047 95095.601562 125.452019 1397.26001 131.085724 4090.780029 144.101334 2317.149902 146.060181 13373.299805 148.112122 30083.279297 152.491699 1563.51001 164.070465 5321.47998 186.473419 1606.369995 192.101898 148917.9375 220.09761 5460.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016302534 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-proline_L-aspartic acid (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)17-8-5-6-11(17)14(21)16-10(15(22)23)9-13(19)20/h1,10-11H,3-9H2,(H,16,21)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=ILBIUJCXYHOVFE-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302534 SCANS=15645 61.011509 3357.649902 63.384029 1217.119995 68.427856 1222.829956 85.822289 1265.780029 91.054787 2657.060059 103.054672 5252.339844 105.070358 3215.449951 107.471024 1352.949951 116.03434 2587.949951 119.073227 7211.290039 120.08107 78267.820312 128.070831 2638.77002 131.085876 2748.370117 140.764267 1602.300049 146.060287 12138.919922 147.876373 1393.069946 148.112091 26120.939453 162.141052 1275.77002 164.070679 4555.830078 176.073395 6772.169922 192.101883 109527.648438 238.769653 1825.290039 261.085724 2840.98999 307.129089 10413.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016302536 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)20-15(11-21)17(23)19-14(18(24)25)10-13-8-5-4-6-9-13/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=REGDXGIZVIMLPY-ZRNAQANOSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302536 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302536 SCANS=15646 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302538 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)16-10(7-17)13(21)15-9(14(22)23)5-6-11(18)19/h8-10,17H,3-7H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t8?,9-,10+/m0/s1 INCHIAUX=PBRFYVTXZHOGIR-CBMCFHRWSA-L PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302538 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302538 SCANS=15647 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302540 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)21-12(2)18(25)22-16(19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=JBYSVXOEUCPRSR-LRDDRELGSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302540 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302540 SCANS=15648 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302543 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-7(5-21)10(17)13-6(11(18)19)4-9(15)16/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=YLPFXGKMUMCQJJ-BQBZGAKWSA-N PUBMED=AP_188.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302543 SCANS=15649 53.774521 1101.48999 56.05032 4140.990234 58.995831 1839.949951 76.02224 4936.240234 84.045036 43843.210938 91.258568 1526.119995 102.055267 4630.47998 112.075928 3135.550049 114.037842 1629.51001 116.942627 1360.819946 122.027428 11617.580078 128.034439 1526.949951 128.070816 45066.019531 130.050018 23166.679688 142.03212 24274.519531 148.04274 21966.820312 148.060425 5729.930176 156.065353 16227.320312 161.498993 1333.550049 170.026169 1860.890015 174.076111 29945.509766 176.038452 1976.550049 178.766861 1335.640015 183.164474 1442.689941 188.037476 21634.009766 202.07077 10014.669922 213.033096 5865.890137 215.046524 2486.330078 233.05954 1940.930054 241.063248 2136.75 245.483551 1708.420044 259.075439 2870.300049 282.122986 5985.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016302545 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)8(5)16)12(18)15-10(7(3)4)13(19)20/h6-7,9-10H,1-5H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FYWSCGLUZXLSIL-UWVGGRQHSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302545 SCANS=15650 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302547 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_glycine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)17-12(15(23)16-8-14(21)22)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,23)(H,17,20)(H,21,22)/t9?,12-/m0/s1 INCHIAUX=XNXZTQLMKKJTDG-ACGXKRRESA-N PUBMED=AP_188.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302547 SCANS=15651 61.011509 3357.649902 63.384029 1217.119995 68.427856 1222.829956 85.822289 1265.780029 91.054787 2657.060059 103.054672 5252.339844 105.070358 3215.449951 107.471024 1352.949951 116.03434 2587.949951 119.073227 7211.290039 120.08107 78267.820312 128.070831 2638.77002 131.085876 2748.370117 140.764267 1602.300049 146.060287 12138.919922 147.876373 1393.069946 148.112091 26120.939453 162.141052 1275.77002 164.070679 4555.830078 176.073395 6772.169922 192.101883 109527.648438 238.769653 1825.290039 261.085724 2840.98999 307.129089 10413.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016302549 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-leucine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-8(2)6-9(12(17)18)14-11(16)7-13-10(15)4-5-19-3/h8-9H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t9-/m0/s1 INCHIAUX=GABNBNRZGRZEQC-VIFPVBQESA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302549 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302549 SCANS=15652 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302551 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-leucine (known isomers: 9; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-8(2)6-9(12(17)18)14-11(16)7-13-10(15)4-5-19-3/h8-9H,4-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t9-/m0/s1 INCHIAUX=GABNBNRZGRZEQC-VIFPVBQESA-N PUBMED=AP_188.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302551 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302551 SCANS=15653 53.12759 1348.23999 60.96244 1141.73999 61.541328 1221.01001 63.677319 1213.150024 65.958214 1240.26001 69.070686 1688.839966 72.081581 4047.449951 77.779617 1283.170044 79.484032 1179.630005 86.092407 1028.319946 86.097069 29206.070312 104.797394 1354.079956 116.070976 49385.460938 132.101868 3107.929932 135.687149 1440.290039 139.864182 1317.959961 144.065842 6248.22998 163.725784 1744.359985 176.50679 1418.619995 201.122635 1427.290039 215.41803 1369.26001 223.642349 1259.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016302553 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302553 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302553 SCANS=15654 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302555 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-10(7-9(2)3)13(19)16-11(8-17)14(20)21/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=WIOUKHMFFXNLQX-PZIAFJOJSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302555 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302555 SCANS=15655 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302557 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tyrosine_L-alanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-10(20)3-8-15(22)19-14(16(23)18-11(2)17(24)25)9-12-4-6-13(21)7-5-12/h4-7,11,14,21H,3,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/t11-,14-/m0/s1 INCHIAUX=KLEZBILKDATXCX-FZMZJTMJSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302557 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302557 SCANS=15656 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302559 PEPMASS=353.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-threonine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(16(24)25)18-15(23)12(17-14(22)9(2)20)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=PFZCVQRMERPJAL-JCOFBHIZSA-N PUBMED=AP_188.mzML:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302559 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302559 SCANS=15657 58.799801 1182.459961 61.143341 1381.459961 63.701302 1485.150024 72.08152 1959.890015 77.810181 1528.880005 80.948433 1693.689941 91.054787 1847.300049 93.070457 3224.949951 98.060478 1455.380005 99.541496 1454.380005 100.112617 1629.319946 103.05481 9494.839844 105.070297 4051.780029 116.070953 7045.330078 119.07309 6620.97998 120.081078 104691.6875 130.953583 1568.400024 131.085724 3762.639893 132.050751 1775.640015 136.075485 4716.290039 144.102081 30896.480469 146.060043 17805.539062 147.561493 1503.26001 148.112091 36773.308594 164.070984 4579.089844 182.081223 1855.380005 192.101913 147601.46875 248.330872 1736.060059 267.40918 1558.579956 290.358154 2155.01001 327.716858 1808.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302561 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)15-10(8(3)16)12(18)14-9(13(19)20)5-6-21-4/h8-10,16H,1,5-6H2,2-4H3,(H,14,18)(H,15,17)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=JHLZNHNOTIGBTP-UTLUCORTSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302561 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302561 SCANS=15658 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302563 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-threonine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)9(15)11-4-7(14)12-8(6(3)13)10(16)17/h6,8,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,8+/m1/s1 INCHIAUX=NSBGQKGOOUBQOD-SVRRBLITSA-N PUBMED=AP_188.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302563 SCANS=15659 52.78244 914.75 56.179909 942.780029 70.065987 5850.75 86.097107 27233.019531 92.54747 2899.330078 102.055496 3991.389893 116.070976 12695.950195 125.070702 1269.339966 132.101974 2048.199951 135.760178 1186.23999 142.086517 11082.200195 153.06572 1757.640015 157.076035 1538.719971 171.076019 2521.52002 180.394791 1327.72998 185.070984 3025.610107 199.071259 2516.030029 222.571503 1331.420044 245.166061 2548.75 245.187744 1492.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302565 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-10(8-17)13(21)16-9(14(22)23)6-7-12(19)20/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t9-,10-/m0/s1 INCHIAUX=RLFXUMXYKOGVMA-UWVGGRQHSA-L PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302565 SCANS=15660 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302566 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16+/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QRYIVNKSSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302566 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302566 SCANS=15661 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302568 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(23)19-14(17(24)18-10-15(21)22)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,24)(H,19,23)(H,21,22)/t11?,14-/m0/s1 INCHIAUX=JFMFZAXYRGUDSK-IAXJKZSUSA-N PUBMED=AP_188.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302568 SCANS=15662 61.596088 1235.459961 64.88485 1486.050049 72.081512 10342.44043 93.070213 1868.560059 97.657784 1574.52002 103.054672 5950.629883 105.070374 2880.26001 119.073196 6251.140137 120.081047 95095.601562 125.452019 1397.26001 131.085724 4090.780029 144.101334 2317.149902 146.060181 13373.299805 148.112122 30083.279297 152.491699 1563.51001 164.070465 5321.47998 186.473419 1606.369995 192.101898 148917.9375 220.09761 5460.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016302570 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-10(7-17)13(21)16-9(14(22)23)4-5-12(19)20/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t8?,9-,10-/m0/s1 INCHIAUX=WARIMJJQYUFEQH-AGROOBSYSA-L PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302570 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302570 SCANS=15663 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302572 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m0/s1 INCHIAUX=PDTRCVRZWFCAPN-QMMMGPOBSA-N PUBMED=AP_188.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302572 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302572 SCANS=15664 50.910172 1096.290039 58.065979 1942.930054 58.995972 7290.049805 63.637901 1231.040039 71.073669 7180.169922 72.045273 3257.840088 73.618881 1307.339966 74.002663 2903.639893 74.006691 57071.480469 74.060501 1549.180054 75.026932 2059.98999 76.018303 1801.819946 76.022346 20199.140625 78.013611 1305.180054 85.01107 2850.560059 86.024117 2288.159912 87.026802 3897.830078 100.075974 2807.909912 101.071083 4083.709961 102.00132 57128.328125 102.037727 21010.669922 103.045311 3741.889893 104.053146 12368.0 105.037117 1959.119995 114.055794 7674.189941 114.06189 1664.780029 117.995987 6388.120117 121.031738 2402.23999 130.032059 4065.570068 130.065292 33913.300781 132.044418 16286.269531 132.065613 2402.679932 146.027084 189779.75 146.059494 3956.590088 147.058594 29492.220703 148.042725 57433.789062 157.076126 9677.509766 158.060104 39928.710938 159.092361 2622.290039 160.133057 3912.030029 173.070541 7383.169922 174.021988 27069.539062 174.091949 2340.340088 175.053268 9845.950195 175.086594 36602.019531 176.073837 5327.899902 178.540802 1408.76001 179.700531 1482.920044 185.070831 2992.330078 192.069214 8013.509766 201.065826 18435.710938 202.085876 2263.540039 203.082336 2993.389893 217.753494 1485.390015 219.079575 5657.129883 220.063782 328789.09375 222.416458 1336.060059 231.113235 3638.370117 247.07373 2709.23999 247.107788 9107.769531 247.128357 1568.339966 248.058807 4505.799805 275.104065 2034.459961 293.11673 3115.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016302574 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m0/s1 INCHIAUX=PDTRCVRZWFCAPN-QMMMGPOBSA-N PUBMED=AP_188.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302574 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302574 SCANS=15665 50.460281 1150.969971 51.095421 1181.959961 58.995789 3697.050049 66.216057 1167.650024 69.402992 1258.670044 71.073738 1290.849976 71.587334 1675.349976 72.081612 26846.810547 74.006607 2029.079956 74.880768 1259.099976 75.513786 1579.0 76.02224 10198.540039 78.061752 1258.040039 92.553223 2166.409912 101.668533 1354.170044 102.001053 4394.830078 104.053497 2311.060059 104.775513 1273.550049 110.069099 1568.280029 113.042267 6071.830078 118.086197 7454.350098 120.080994 1778.27002 130.064911 6781.450195 132.04451 4417.399902 139.033966 1664.930054 142.049759 1270.02002 148.042679 64438.828125 157.076172 3317.75 158.060425 8023.549805 160.133438 2840.580078 173.071548 1950.630005 175.086426 8890.889648 176.038086 3356.52002 177.02066 1314.410034 201.065842 6561.830078 202.073517 1301.329956 202.089417 8771.860352 247.110229 5325.140137 290.615448 1556.040039 314.875732 1960.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016302576 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(17(23)24)19-16(22)13(18-15(21)11(3)20)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=WBBHZPOGGYMEMG-KBPBESRZSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302576 SCANS=15666 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016302578 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302578 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302578 SCANS=15667 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302580 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10+,12-/m1/s1 INCHIAUX=OEXIFWSPMHEJBZ-UBHAPETDSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302580 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302580 SCANS=15668 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302582 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-tyrosine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)22-16(12-13-7-9-14(23)10-8-13)18(25)21-11-4-3-6-15(20)19(26)27/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=SPUPLKRBQGKFEG-HOTGVXAUSA-N PUBMED=AP_188.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302582 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302582 SCANS=15669 60.498589 1264.459961 68.830887 1683.869995 72.081306 3243.72998 78.678459 1513.329956 95.411652 1655.430054 130.065323 17945.919922 132.080887 36579.03125 142.065277 4524.640137 144.080795 5828.27002 152.545837 1744.689941 157.076569 2908.330078 158.084396 9072.740234 158.095215 1856.22998 159.091736 50747.449219 160.07579 4851.529785 160.111832 1739.719971 170.059723 8498.379883 185.070892 60296.269531 187.122269 2190.219971 195.512131 1703.52002 202.073166 2355.399902 203.081909 18710.810547 231.112762 183431.796875 259.107422 23532.419922 305.742737 1700.079956 360.012543 2006.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016302584 PEPMASS=261.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-cysteine_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O4S/c1-5(2)8(13)12-7(4-17)9(14)11-6(3)10(15)16/h6-7,17H,1,4H2,2-3H3,(H,11,14)(H,12,13)(H,15,16)/t6-,7-/m0/s1 INCHIAUX=YZMKIBWHRPPXHQ-BQBZGAKWSA-N PUBMED=AP_188.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302584 SCANS=15670 56.050369 2407.909912 56.835541 1350.560059 63.285431 1175.73999 66.448578 995.159973 69.657463 1005.099976 84.045067 13122.730469 84.874489 1441.119995 84.884567 1021.599976 104.053177 7475.259766 122.060577 1829.469971 130.050919 1973.040039 133.031906 6801.660156 134.199005 1159.709961 140.061661 1335.52002 150.058411 16281.25 155.083496 1272.050049 167.081421 20417.619141 174.479355 1450.300049 211.001556 1460.160034 213.087204 14501.900391 217.042587 1339.209961 233.03804 4884.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016302586 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=PQRCENBUEQHKLU-WOKDRWNGSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302586 SCANS=15671 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302588 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302588 SCANS=15672 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302590 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11+/m1/s1 INCHIAUX=CWBVRYHAHMUKKN-ZOCYIJKUSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302590 SCANS=15673 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302592 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16-/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-WOKDRWNGSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302592 SCANS=15674 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302594 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(19)15-9(13(20)21)6-10(18)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t7?,8-,9+,11+/m1/s1 INCHIAUX=QOUVXJOWKDOIDB-VDXOJMHISA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302594 SCANS=15675 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302597 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-threonine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)13-7-10(17)14-11(8(2)15)12(18)19/h8,11,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,11+/m1/s1 INCHIAUX=JTAGSTKPTUZZIG-KCJUWKMLSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302597 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302597 SCANS=15676 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302599 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(13(20)21)6-11(19)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/t7?,8-,9+,12+/m1/s1 INCHIAUX=VNXNPZTVGJHDGY-CDLSRNGISA-N PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302599 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302599 SCANS=15677 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302601 PEPMASS=261.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-cysteine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CS)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O4S/c1-2-3-4-8(13)12-7(6-17)10(16)11-5-9(14)15/h3-4,7,17H,2,5-6H2,1H3,(H,11,16)(H,12,13)(H,14,15)/b4-3+/t7-/m0/s1 INCHIAUX=FQNYGQOATKJMOJ-SDLBARTOSA-N PUBMED=AP_188.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302601 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302601 SCANS=15678 56.050369 2407.909912 56.835541 1350.560059 63.285431 1175.73999 66.448578 995.159973 69.657463 1005.099976 84.045067 13122.730469 84.874489 1441.119995 84.884567 1021.599976 104.053177 7475.259766 122.060577 1829.469971 130.050919 1973.040039 133.031906 6801.660156 134.199005 1159.709961 140.061661 1335.52002 150.058411 16281.25 155.083496 1272.050049 167.081421 20417.619141 174.479355 1450.300049 211.001556 1460.160034 213.087204 14501.900391 217.042587 1339.209961 233.03804 4884.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016302602 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O5/c1-10(2)14(19-15(21)11(3)20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=ILPBJUZFNDNZQK-KBPBESRZSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302602 SCANS=15679 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016302604 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302604 SCANS=15680 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302606 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)8(3)4)13(19)16-11(9(5)17)14(20)21/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=IBHNYZYYPKMCCD-VWYCJHECSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302606 SCANS=15681 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302609 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(18)13-7-10(16)17)14-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m1/s1 INCHIAUX=QYBYCVBFIIIRSJ-LDYMZIIASA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302609 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302609 SCANS=15682 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302611 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_glycine (known isomers: 9; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-8(2)11(12(18)13-7-10(16)17)14-9(15)5-6-19-3/h8,11H,4-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m1/s1 INCHIAUX=QYBYCVBFIIIRSJ-LDYMZIIASA-N PUBMED=AP_188.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302611 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302611 SCANS=15683 53.12759 1348.23999 60.96244 1141.73999 61.541328 1221.01001 63.677319 1213.150024 65.958214 1240.26001 69.070686 1688.839966 72.081581 4047.449951 77.779617 1283.170044 79.484032 1179.630005 86.092407 1028.319946 86.097069 29206.070312 104.797394 1354.079956 116.070976 49385.460938 132.101868 3107.929932 135.687149 1440.290039 139.864182 1317.959961 144.065842 6248.22998 163.725784 1744.359985 176.50679 1418.619995 201.122635 1427.290039 215.41803 1369.26001 223.642349 1259.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016302613 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302613 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302613 SCANS=15684 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302615 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(16-12(18)9(4)6-2)13(19)15-10(7-17)14(20)21/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=GHDRRGJMIZHTBX-RZWNPSPWSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302615 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302615 SCANS=15685 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302617 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-9(2)13(19-12(20)4-5-24-3)14(21)18-11(15(22)23)6-10-7-16-8-17-10/h7-9,11,13H,4-6H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=IRWNIGBJVUUIKI-AAEUAGOBSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302617 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302617 SCANS=15686 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016302619 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302619 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302619 SCANS=15687 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302621 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(9(3)4)17-12(19)7-10(5)18/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=NFXOFNWCEDDSAF-KUNJKIHDSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302621 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302621 SCANS=15688 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302623 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302623 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302623 SCANS=15689 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302625 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11+/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-WJHWTWHCSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302625 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302625 SCANS=15690 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302628 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-valine_L-threonine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-6(2)9(14-11(17)7(3)4)12(18)15-10(8(5)16)13(19)20/h6,8-10,16H,3H2,1-2,4-5H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=UZSZFWGQUZAQQU-UTLUCORTSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302628 SCANS=15691 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302630 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-alanine_L-valine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H18N2O4/c1-5-6-9(15)13-8(4)11(16)14-10(7(2)3)12(17)18/h7-8,10H,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=RRIZGSBFSSOROV-WPRPVWTQSA-N PUBMED=AP_188.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302630 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302630 SCANS=15692 50.405891 941.22998 59.706299 1172.420044 60.142799 1068.839966 64.314751 1171.949951 66.903397 988.539978 71.320389 1076.22998 71.957542 1099.050049 76.449722 1350.390015 77.380493 1291.349976 83.634354 1655.829956 88.749832 1176.069946 95.094009 1129.699951 100.782997 1174.890015 103.054764 3085.129883 103.06321 1187.349976 119.073051 1996.98999 120.08107 42793.980469 131.085159 1464.27002 135.093079 1559.680054 146.060135 5775.52002 148.112061 17188.339844 164.070877 5230.950195 192.101944 76530.226562 196.328247 1219.619995 214.217163 2107.719971 238.108063 2978.52002 272.667847 1315.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016302632 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-threonine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-WEDXCCLWSA-N PUBMED=AP_188.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302632 SCANS=15693 54.40379 1005.890015 68.226173 1356.650024 68.733543 1419.060059 79.417664 1184.449951 82.034264 1312.23999 82.065811 2530.76001 84.045464 1673.319946 84.076721 2227.860107 84.081467 31039.050781 98.060822 1991.160034 100.076202 7005.27002 107.722893 1401.849976 112.112442 4768.040039 113.799583 1431.27002 114.591988 1249.329956 118.065247 1482.459961 127.0868 11125.259766 128.070831 38761.640625 130.065445 6989.810059 132.081009 3929.669922 137.882446 1446.640015 144.081055 3067.620117 146.060287 13688.910156 153.065857 6180.790039 156.101959 104649.84375 159.09169 26782.439453 161.059494 1829.48999 170.060272 4007.379883 188.070663 27048.480469 199.108307 6531.5 205.097046 5668.790039 213.101669 2499.050049 243.165192 1453.199951 245.130096 17374.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016302634 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302634 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302634 SCANS=15694 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302636 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12+/m1/s1 INCHIAUX=NUASLXHKVMFSGW-YWTFCRFGSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302636 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302636 SCANS=15695 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302638 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=DGMDSOCJUXXXDX-IYZHVSIOSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302638 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302638 SCANS=15696 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302640 PEPMASS=248.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_glycine (known isomers: 3; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)NCC(=O)O INCHI=InChI=1S/C9H14N2O5/c1-5(2)8(15)11-6(4-12)9(16)10-3-7(13)14/h6,12H,1,3-4H2,2H3,(H,10,16)(H,11,15)(H,13,14)/t6-/m0/s1 INCHIAUX=YMMZONPBGLOHHZ-LURJTMIESA-N PUBMED=AP_188.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302640 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302640 SCANS=15697 50.655251 946.710022 70.065971 55778.898438 83.594002 1072.170044 86.060509 3127.580078 88.585861 1164.089966 90.055763 2998.689941 96.044807 2429.429932 98.09716 11117.610352 113.071373 45921.0 114.055382 31646.189453 139.050461 9946.139648 141.065765 5072.379883 141.102112 2261.070068 142.086395 165114.9375 158.059616 1430.540039 160.075516 3693.050049 172.076218 2358.050049 176.070602 3455.23999 185.055679 2084.159912 185.092178 10580.769531 187.10791 4932.919922 189.103104 3019.639893 202.082565 2102.77002 213.087036 2721.97998 231.097198 15778.589844 244.870987 1244.290039 248.14006 3048.530029 END IONS BEGIN IONS TITLE=CCMSLIB00016302642 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-histidine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-11(5-10-6-16-8-17-10)14(22)19-12(7-20)15(23)24/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=OVRYKOWGXUFAQY-WEBCLNCGSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302642 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302642 SCANS=15698 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016302644 PEPMASS=261.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-cysteine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CS)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O4S/c1-2-3-4-8(13)12-7(6-17)10(16)11-5-9(14)15/h2,7,17H,1,3-6H2,(H,11,16)(H,12,13)(H,14,15)/t7-/m0/s1 INCHIAUX=BPXYQXITWAJLKW-ZETCQYMHSA-N PUBMED=AP_188.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302644 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302644 SCANS=15699 56.050369 2407.909912 56.835541 1350.560059 63.285431 1175.73999 66.448578 995.159973 69.657463 1005.099976 84.045067 13122.730469 84.874489 1441.119995 84.884567 1021.599976 104.053177 7475.259766 122.060577 1829.469971 130.050919 1973.040039 133.031906 6801.660156 134.199005 1159.709961 140.061661 1335.52002 150.058411 16281.25 155.083496 1272.050049 167.081421 20417.619141 174.479355 1450.300049 211.001556 1460.160034 213.087204 14501.900391 217.042587 1339.209961 233.03804 4884.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016302646 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302646 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302646 SCANS=15700 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302648 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-8(2)11(15-10(17)6-7-21-5)13(18)16-12(9(3)4)14(19)20/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t11-,12-/m0/s1 INCHIAUX=UDNJDIURNGOIHR-RYUDHWBXSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302648 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302648 SCANS=15701 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302651 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)41-36(4)39(44)42-37(40(45)46)34-35(2)3/h35-37H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=NSBDDNYAKOVOGR-BCRBLDSWSA-N PUBMED=AP_188.mzML:scan:3808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302651 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302651 SCANS=15702 50.061001 1792.300049 72.045151 16485.640625 81.070374 2631.570068 92.438164 2379.570068 92.548401 3211.540039 94.761436 2016.290039 97.101677 2763.26001 114.091713 3353.459961 136.886597 2005.97998 142.122696 3880.649902 156.138641 2635.76001 308.294617 120153.226562 322.468903 2548.23999 339.991699 2210.209961 565.710022 2252.639893 643.895752 2512.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016302653 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-M PUBMED=AP_188.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302653 SCANS=15703 61.011509 3357.649902 63.384029 1217.119995 68.427856 1222.829956 85.822289 1265.780029 91.054787 2657.060059 103.054672 5252.339844 105.070358 3215.449951 107.471024 1352.949951 116.03434 2587.949951 119.073227 7211.290039 120.08107 78267.820312 128.070831 2638.77002 131.085876 2748.370117 140.764267 1602.300049 146.060287 12138.919922 147.876373 1393.069946 148.112091 26120.939453 162.141052 1275.77002 164.070679 4555.830078 176.073395 6772.169922 192.101883 109527.648438 238.769653 1825.290039 261.085724 2840.98999 307.129089 10413.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016302655 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-10(8-17)13(21)16-9(14(22)23)6-7-12(19)20/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t9-,10+/m0/s1 INCHIAUX=RLFXUMXYKOGVMA-VHSXEESVSA-L PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302655 SCANS=15704 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302657 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)15-5-3-4-10(15)12(18)14-9(7-16)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=FGILRVCDJBOHSA-UWVGGRQHSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302657 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302657 SCANS=15705 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302659 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(19)16-9-13(18)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=BXKNAXPTGOHKJJ-LBPRGKRZSA-N PUBMED=AP_188.mzML:scan:1948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302659 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302659 SCANS=15706 61.01157 13178.049805 84.582626 1413.829956 88.112663 8885.070312 92.554367 3017.5 104.555634 1571.319946 113.429161 1473.660034 115.054672 2398.469971 116.070877 2555.5 117.057701 2668.149902 128.070724 29550.859375 130.065384 19980.019531 131.072723 1736.72998 131.603989 1532.819946 132.080948 63810.628906 142.055344 1947.829956 142.06488 10646.490234 143.072891 4128.919922 144.044174 2841.51001 144.080841 4867.580078 145.052124 2780.0 146.081573 7151.620117 157.076096 5091.370117 158.083954 16439.289062 158.095978 1837.819946 159.091751 73187.28125 160.075699 60767.519531 160.111984 3957.560059 164.658432 1527.650024 167.059982 2243.719971 170.06012 20404.060547 171.149231 1612.680054 176.073929 42676.578125 176.088394 2852.77002 185.070938 117159.1875 187.122696 2467.909912 197.128372 5628.180176 202.086578 44474.0 203.081482 24635.849609 217.097183 4555.200195 231.112793 193594.046875 243.170105 14340.169922 245.091599 16604.050781 259.107819 5893.970215 291.135742 1880.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016302661 PEPMASS=308.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(19)16-9-13(18)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=BXKNAXPTGOHKJJ-LBPRGKRZSA-N PUBMED=AP_188.mzML:scan:1962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302661 SCANS=15707 79.319763 1502.73999 92.547562 2262.830078 103.419243 1510.449951 115.054604 2382.840088 117.05764 2425.219971 130.065308 17300.550781 132.080917 46800.121094 136.004837 1319.349976 136.07515 2473.530029 142.065125 4688.649902 143.072845 2445.0 144.045135 1472.780029 144.08075 5774.680176 145.052124 1633.099976 157.075943 2191.719971 158.084366 9192.69043 159.091827 62779.730469 160.075714 50730.660156 160.112091 3346.370117 167.061035 1959.849976 170.059998 17084.349609 182.593231 1820.27002 185.070984 100827.359375 187.122925 2779.189941 202.086731 46536.480469 203.081558 23646.869141 213.064636 3500.26001 217.096954 4091.429932 231.112839 230184.46875 232.954636 1503.75 245.092285 26257.650391 259.107086 12463.44043 291.13382 10150.25 297.900635 1506.609985 END IONS BEGIN IONS TITLE=CCMSLIB00016302663 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302663 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302663 SCANS=15708 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302665 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-7-9(4)13(19)16-11(8(2)3)14(20)17-12(10(5)18)15(21)22/h8-12,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11+,12+/m1/s1 INCHIAUX=DZIWKKQCJBNZJF-WSWARRKISA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302665 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302665 SCANS=15709 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302667 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10+/m1/s1 INCHIAUX=GVBSDQLAATXTIO-VWHDNNRLSA-N PUBMED=AP_188.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302667 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302667 SCANS=15710 54.40379 1005.890015 68.226173 1356.650024 68.733543 1419.060059 79.417664 1184.449951 82.034264 1312.23999 82.065811 2530.76001 84.045464 1673.319946 84.076721 2227.860107 84.081467 31039.050781 98.060822 1991.160034 100.076202 7005.27002 107.722893 1401.849976 112.112442 4768.040039 113.799583 1431.27002 114.591988 1249.329956 118.065247 1482.459961 127.0868 11125.259766 128.070831 38761.640625 130.065445 6989.810059 132.081009 3929.669922 137.882446 1446.640015 144.081055 3067.620117 146.060287 13688.910156 153.065857 6180.790039 156.101959 104649.84375 159.09169 26782.439453 161.059494 1829.48999 170.060272 4007.379883 188.070663 27048.480469 199.108307 6531.5 205.097046 5668.790039 213.101669 2499.050049 243.165192 1453.199951 245.130096 17374.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016302669 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)16-10(7-17)13(21)15-9(14(22)23)5-6-11(18)19/h8-10,17H,3-7H2,1-2H3,(H,15,21)(H,16,20)(H,18,19)(H,22,23)/p-2/t8?,9-,10-/m0/s1 INCHIAUX=PBRFYVTXZHOGIR-AGROOBSYSA-L PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302669 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302669 SCANS=15711 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302671 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302671 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302671 SCANS=15712 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302673 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9+,10-,11-/m0/s1 INCHIAUX=NFAVRJVELRDXEQ-VLEAKVRGSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302673 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302673 SCANS=15713 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302675 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302675 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302675 SCANS=15714 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302677 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-13(10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=RNNXOWPMXGKCQX-CVLJWEAZSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302677 SCANS=15715 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302679 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-13(10-12-7-5-4-6-8-12)16(22)19-14(11-20)17(23)24/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=IZITZBFXGZREOG-AAMHRNTLSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302679 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302679 SCANS=15716 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016302681 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-11(2)8-15(21)19-14(17(24)18-10-16(22)23)9-12-4-6-13(20)7-5-12/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11?,14-/m0/s1 INCHIAUX=AOHCJOYVANEIJK-IAXJKZSUSA-N PUBMED=AP_188.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302681 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302681 SCANS=15717 61.596088 1235.459961 64.88485 1486.050049 72.081512 10342.44043 93.070213 1868.560059 97.657784 1574.52002 103.054672 5950.629883 105.070374 2880.26001 119.073196 6251.140137 120.081047 95095.601562 125.452019 1397.26001 131.085724 4090.780029 144.101334 2317.149902 146.060181 13373.299805 148.112122 30083.279297 152.491699 1563.51001 164.070465 5321.47998 186.473419 1606.369995 192.101898 148917.9375 220.09761 5460.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016302683 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)12-7-10(15)13-8(11(16)17)4-6-19-2/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=RPVNRUZPRAJKOL-QMMMGPOBSA-N PUBMED=AP_188.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302683 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302683 SCANS=15718 50.910172 1096.290039 58.065979 1942.930054 58.995972 7290.049805 63.637901 1231.040039 71.073669 7180.169922 72.045273 3257.840088 73.618881 1307.339966 74.002663 2903.639893 74.006691 57071.480469 74.060501 1549.180054 75.026932 2059.98999 76.018303 1801.819946 76.022346 20199.140625 78.013611 1305.180054 85.01107 2850.560059 86.024117 2288.159912 87.026802 3897.830078 100.075974 2807.909912 101.071083 4083.709961 102.00132 57128.328125 102.037727 21010.669922 103.045311 3741.889893 104.053146 12368.0 105.037117 1959.119995 114.055794 7674.189941 114.06189 1664.780029 117.995987 6388.120117 121.031738 2402.23999 130.032059 4065.570068 130.065292 33913.300781 132.044418 16286.269531 132.065613 2402.679932 146.027084 189779.75 146.059494 3956.590088 147.058594 29492.220703 148.042725 57433.789062 157.076126 9677.509766 158.060104 39928.710938 159.092361 2622.290039 160.133057 3912.030029 173.070541 7383.169922 174.021988 27069.539062 174.091949 2340.340088 175.053268 9845.950195 175.086594 36602.019531 176.073837 5327.899902 178.540802 1408.76001 179.700531 1482.920044 185.070831 2992.330078 192.069214 8013.509766 201.065826 18435.710938 202.085876 2263.540039 203.082336 2993.389893 217.753494 1485.390015 219.079575 5657.129883 220.063782 328789.09375 222.416458 1336.060059 231.113235 3638.370117 247.07373 2709.23999 247.107788 9107.769531 247.128357 1568.339966 248.058807 4505.799805 275.104065 2034.459961 293.11673 3115.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016302686 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-methionine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)12-7-10(15)13-8(11(16)17)4-6-19-2/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=RPVNRUZPRAJKOL-QMMMGPOBSA-N PUBMED=AP_188.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302686 SCANS=15719 50.460281 1150.969971 51.095421 1181.959961 58.995789 3697.050049 66.216057 1167.650024 69.402992 1258.670044 71.073738 1290.849976 71.587334 1675.349976 72.081612 26846.810547 74.006607 2029.079956 74.880768 1259.099976 75.513786 1579.0 76.02224 10198.540039 78.061752 1258.040039 92.553223 2166.409912 101.668533 1354.170044 102.001053 4394.830078 104.053497 2311.060059 104.775513 1273.550049 110.069099 1568.280029 113.042267 6071.830078 118.086197 7454.350098 120.080994 1778.27002 130.064911 6781.450195 132.04451 4417.399902 139.033966 1664.930054 142.049759 1270.02002 148.042679 64438.828125 157.076172 3317.75 158.060425 8023.549805 160.133438 2840.580078 173.071548 1950.630005 175.086426 8890.889648 176.038086 3356.52002 177.02066 1314.410034 201.065842 6561.830078 202.073517 1301.329956 202.089417 8771.860352 247.110229 5325.140137 290.615448 1556.040039 314.875732 1960.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016302688 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302688 SCANS=15720 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302690 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-9(2)8-11(16-12(18)6-7-22-5)14(19)17-13(10(3)4)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t11-,13-/m0/s1 INCHIAUX=ZRVAMHAWBYMULO-AAEUAGOBSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302690 SCANS=15721 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302692 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302692 SCANS=15722 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302694 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-threonine_glycine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)16-13(10(2)17)14(21)15-9-12(19)20/h10,13,17H,3-9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)/t10-,13+/m1/s1 INCHIAUX=BFAQASKBTMBUDQ-MFKMUULPSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302694 SCANS=15723 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302696 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-12(19)15-9(13(20)21)4-5-11(18)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=FRPAWEDFDGTLLH-AGROOBSYSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302696 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302696 SCANS=15724 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302698 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-N PUBMED=AP_188.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302698 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302698 SCANS=15725 53.774521 1101.48999 56.05032 4140.990234 58.995831 1839.949951 76.02224 4936.240234 84.045036 43843.210938 91.258568 1526.119995 102.055267 4630.47998 112.075928 3135.550049 114.037842 1629.51001 116.942627 1360.819946 122.027428 11617.580078 128.034439 1526.949951 128.070816 45066.019531 130.050018 23166.679688 142.03212 24274.519531 148.04274 21966.820312 148.060425 5729.930176 156.065353 16227.320312 161.498993 1333.550049 170.026169 1860.890015 174.076111 29945.509766 176.038452 1976.550049 178.766861 1335.640015 183.164474 1442.689941 188.037476 21634.009766 202.07077 10014.669922 213.033096 5865.890137 215.046524 2486.330078 233.05954 1940.930054 241.063248 2136.75 245.483551 1708.420044 259.075439 2870.300049 282.122986 5985.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016302700 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(3-9(16)17)10(18)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=DIASPJVHXPJQFM-BYRXKDITSA-N PUBMED=AP_188.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302700 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302700 SCANS=15726 53.774521 1101.48999 56.05032 4140.990234 58.995831 1839.949951 76.02224 4936.240234 84.045036 43843.210938 91.258568 1526.119995 102.055267 4630.47998 112.075928 3135.550049 114.037842 1629.51001 116.942627 1360.819946 122.027428 11617.580078 128.034439 1526.949951 128.070816 45066.019531 130.050018 23166.679688 142.03212 24274.519531 148.04274 21966.820312 148.060425 5729.930176 156.065353 16227.320312 161.498993 1333.550049 170.026169 1860.890015 174.076111 29945.509766 176.038452 1976.550049 178.766861 1335.640015 183.164474 1442.689941 188.037476 21634.009766 202.07077 10014.669922 213.033096 5865.890137 215.046524 2486.330078 233.05954 1940.930054 241.063248 2136.75 245.483551 1708.420044 259.075439 2870.300049 282.122986 5985.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016302702 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-valine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-11(2)16(18(24)25)20-17(23)14(19-15(22)9-12(3)21)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,16-/m0/s1 INCHIAUX=VMBMLGZMFGYENQ-DBQWNMKUSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302702 SCANS=15727 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302704 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-10(2)14(19)17-11(3)15(20)18-13(16(21)22)9-12-7-5-4-6-8-12/h4-8,11,13H,1,9H2,2-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-/m0/s1 INCHIAUX=LHZYCYZRXVWDTG-AAEUAGOBSA-N PUBMED=AP_188.mzML:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302704 SCANS=15728 53.119289 1074.319946 58.38464 1099.72998 59.358299 1076.079956 62.015781 1114.209961 62.745941 1394.040039 72.829674 1292.02002 74.461632 1209.630005 75.758499 1258.26001 82.874527 1402.5 90.977333 2097.350098 118.064903 2185.560059 130.065247 12935.879883 132.080872 31850.259766 142.065155 4512.589844 143.072983 6091.100098 144.0811 5379.350098 146.06015 1365.77002 157.075821 2911.439941 158.083542 7058.160156 159.091675 39778.210938 160.075516 3522.469971 169.074539 1359.420044 170.060043 7251.359863 174.091476 4442.370117 185.070984 65317.621094 187.582291 1607.040039 188.069809 1883.01001 203.081543 15010.19043 216.101837 15659.080078 231.112671 122521.546875 259.108124 8798.900391 267.371277 1479.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016302706 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_D-isoleucine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C12H18N2O4/c1-4-6-9(15)14-11(8(3)5-2)12(18)13-7-10(16)17/h8,11H,5,7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m1/s1 INCHIAUX=VOADMGOZXWDGJX-LDYMZIIASA-N PUBMED=AP_188.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302706 SCANS=15729 50.405891 941.22998 59.706299 1172.420044 60.142799 1068.839966 64.314751 1171.949951 66.903397 988.539978 71.320389 1076.22998 71.957542 1099.050049 76.449722 1350.390015 77.380493 1291.349976 83.634354 1655.829956 88.749832 1176.069946 95.094009 1129.699951 100.782997 1174.890015 103.054764 3085.129883 103.06321 1187.349976 119.073051 1996.98999 120.08107 42793.980469 131.085159 1464.27002 135.093079 1559.680054 146.060135 5775.52002 148.112061 17188.339844 164.070877 5230.950195 192.101944 76530.226562 196.328247 1219.619995 214.217163 2107.719971 238.108063 2978.52002 272.667847 1315.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016302708 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302708 SCANS=15730 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302710 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-isoleucine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)11(16-12(18)9(5)17)13(19)15-10(7(2)3)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,11-/m0/s1 INCHIAUX=XKNQSZQKOYMIOV-LSJOCFKGSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302710 SCANS=15731 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302712 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-10(7-17)13(21)16-9(14(22)23)4-5-12(19)20/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-2/t8?,9-,10+/m0/s1 INCHIAUX=WARIMJJQYUFEQH-CBMCFHRWSA-L PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302712 SCANS=15732 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302714 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302714 SCANS=15733 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302716 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-6-8(4)10(15-12(18)7(2)3)13(19)16-11(9(5)17)14(20)21/h8-11,17H,2,6H2,1,3-5H3,(H,15,18)(H,16,19)(H,20,21)/t8-,9-,10-,11+/m1/s1 INCHIAUX=NFAVRJVELRDXEQ-DBIOUOCHSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302716 SCANS=15734 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302718 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-isoleucine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C12H18N2O4/c1-4-6-9(15)14-11(8(3)5-2)12(18)13-7-10(16)17/h8,11H,5,7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t8-,11-/m0/s1 INCHIAUX=VOADMGOZXWDGJX-KWQFWETISA-N PUBMED=AP_188.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302718 SCANS=15735 50.405891 941.22998 59.706299 1172.420044 60.142799 1068.839966 64.314751 1171.949951 66.903397 988.539978 71.320389 1076.22998 71.957542 1099.050049 76.449722 1350.390015 77.380493 1291.349976 83.634354 1655.829956 88.749832 1176.069946 95.094009 1129.699951 100.782997 1174.890015 103.054764 3085.129883 103.06321 1187.349976 119.073051 1996.98999 120.08107 42793.980469 131.085159 1464.27002 135.093079 1559.680054 146.060135 5775.52002 148.112061 17188.339844 164.070877 5230.950195 192.101944 76530.226562 196.328247 1219.619995 214.217163 2107.719971 238.108063 2978.52002 272.667847 1315.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016302720 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302720 SCANS=15736 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302722 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10-,12-,13+/m1/s1 INCHIAUX=VJFJAFOFDDSGCU-WFFHOREQSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302722 SCANS=15737 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302724 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-8(2)6-11(18)15-9(4-5-12(19)20)13(21)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=CQTUTKBIIZTCGG-AGROOBSYSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302724 SCANS=15738 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302726 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302726 SCANS=15739 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302727 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(9(5)17)16-12(18)8(3)4/h7,9-11,17H,3,6H2,1-2,4-5H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10+,11+/m1/s1 INCHIAUX=ODYRPLWWNVOTED-VWYCJHECSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302727 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302727 SCANS=15740 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302729 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302729 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302729 SCANS=15741 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302731 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=DCUMVSRQZJBSCX-DRZSPHRISA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302731 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302731 SCANS=15742 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302734 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-aspartic acid (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-7(4-21)10(18)13-6(11(19)20)3-9(16)17/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,18)(H,16,17)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=VNUASZHJXYIINN-BYRXKDITSA-N PUBMED=AP_188.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302734 SCANS=15743 53.774521 1101.48999 56.05032 4140.990234 58.995831 1839.949951 76.02224 4936.240234 84.045036 43843.210938 91.258568 1526.119995 102.055267 4630.47998 112.075928 3135.550049 114.037842 1629.51001 116.942627 1360.819946 122.027428 11617.580078 128.034439 1526.949951 128.070816 45066.019531 130.050018 23166.679688 142.03212 24274.519531 148.04274 21966.820312 148.060425 5729.930176 156.065353 16227.320312 161.498993 1333.550049 170.026169 1860.890015 174.076111 29945.509766 176.038452 1976.550049 178.766861 1335.640015 183.164474 1442.689941 188.037476 21634.009766 202.07077 10014.669922 213.033096 5865.890137 215.046524 2486.330078 233.05954 1940.930054 241.063248 2136.75 245.483551 1708.420044 259.075439 2870.300049 282.122986 5985.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016302735 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-threonine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-MRTMQBJTSA-N PUBMED=AP_188.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302735 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302735 SCANS=15744 54.40379 1005.890015 68.226173 1356.650024 68.733543 1419.060059 79.417664 1184.449951 82.034264 1312.23999 82.065811 2530.76001 84.045464 1673.319946 84.076721 2227.860107 84.081467 31039.050781 98.060822 1991.160034 100.076202 7005.27002 107.722893 1401.849976 112.112442 4768.040039 113.799583 1431.27002 114.591988 1249.329956 118.065247 1482.459961 127.0868 11125.259766 128.070831 38761.640625 130.065445 6989.810059 132.081009 3929.669922 137.882446 1446.640015 144.081055 3067.620117 146.060287 13688.910156 153.065857 6180.790039 156.101959 104649.84375 159.09169 26782.439453 161.059494 1829.48999 170.060272 4007.379883 188.070663 27048.480469 199.108307 6531.5 205.097046 5668.790039 213.101669 2499.050049 243.165192 1453.199951 245.130096 17374.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016302738 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-serine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-11(18)14-8(12(19)20)3-4-10(17)15-9(6-16)13(21)22/h7-9,16H,3-6H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)(H,21,22)/p-1/t8-,9-/m0/s1 INCHIAUX=NDRQTSRZDZOJAC-IUCAKERBSA-M PUBMED=AP_188.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302738 SCANS=15745 58.42894 1143.97998 61.5247 1193.540039 66.091988 1344.099976 73.577629 1388.26001 82.065613 2044.060059 84.081482 6204.459961 111.09211 10123.230469 112.076286 2051.560059 117.553009 1221.040039 128.070587 7907.919922 137.070663 1611.949951 138.376648 1355.180054 139.122589 3287.659912 155.081207 17122.050781 156.102112 19025.359375 181.060745 1603.900024 183.112869 41112.21875 195.410156 1348.150024 199.071686 4081.98999 201.122604 1626.859985 220.196823 1341.540039 227.10257 13554.209961 233.76091 1678.579956 255.133789 32798.179688 258.788452 1452.650024 317.110413 1810.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016302740 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(22-17(24)11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=WSSFRLVRUGXEBM-HOTGVXAUSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302740 SCANS=15746 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302742 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H24N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h6-9,14,20H,2-5,10-11H2,1H3,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=QZDHBVPWASQSQV-AWEZNQCLSA-N PUBMED=AP_188.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302742 SCANS=15747 61.596088 1235.459961 64.88485 1486.050049 72.081512 10342.44043 93.070213 1868.560059 97.657784 1574.52002 103.054672 5950.629883 105.070374 2880.26001 119.073196 6251.140137 120.081047 95095.601562 125.452019 1397.26001 131.085724 4090.780029 144.101334 2317.149902 146.060181 13373.299805 148.112122 30083.279297 152.491699 1563.51001 164.070465 5321.47998 186.473419 1606.369995 192.101898 148917.9375 220.09761 5460.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016302744 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-threonine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)13-7(3)11(17)14-10(8(4)15)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=MINLALDNFOWYLL-XKSSXDPKSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302744 SCANS=15748 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302746 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-histidine_L-serine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-10(4-9-5-15-7-16-9)13(21)18-11(6-19)14(22)23/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=JLKGQXBFVWZXEP-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302746 SCANS=15749 50.39254 1210.180054 57.79747 1267.640015 70.017021 1544.390015 72.081467 1736.579956 74.006638 1683.23999 90.605904 1462.859985 98.060806 2864.639893 99.091812 1912.219971 100.112083 1830.790039 110.071663 39792.78125 116.070953 8516.730469 120.011581 2397.370117 144.081161 2432.689941 144.101761 12140.200195 154.677002 1232.449951 156.076843 45965.199219 159.475723 1690.199951 161.557297 1441.180054 166.06163 1892.369995 167.686584 1427.630005 206.048538 5175.930176 226.216705 7832.910156 228.286728 1574.579956 243.168335 1591.050049 281.161316 2201.52002 301.416473 1601.5 308.061279 1450.900024 327.166992 10977.389648 333.801178 1588.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016302748 PEPMASS=327.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-histidine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-8(2)3-12(20)17-11(6-19)13(21)18-10(14(22)23)4-9-5-15-7-16-9/h5,7-8,10-11,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,20)(H,18,21)(H,22,23)/t10-,11+/m0/s1 INCHIAUX=JQIRONMZWJUKER-WDEREUQCSA-N PUBMED=AP_188.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302748 SCANS=15750 50.39254 1210.180054 57.79747 1267.640015 70.017021 1544.390015 72.081467 1736.579956 74.006638 1683.23999 90.605904 1462.859985 98.060806 2864.639893 99.091812 1912.219971 100.112083 1830.790039 110.071663 39792.78125 116.070953 8516.730469 120.011581 2397.370117 144.081161 2432.689941 144.101761 12140.200195 154.677002 1232.449951 156.076843 45965.199219 159.475723 1690.199951 161.557297 1441.180054 166.06163 1892.369995 167.686584 1427.630005 206.048538 5175.930176 226.216705 7832.910156 228.286728 1574.579956 243.168335 1591.050049 281.161316 2201.52002 301.416473 1601.5 308.061279 1450.900024 327.166992 10977.389648 333.801178 1588.369995 END IONS BEGIN IONS TITLE=CCMSLIB00016302750 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H26N2O5/c1-11(2)9-15(22)20-16(12(3)21)17(23)19-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t12-,14+,16+/m1/s1 INCHIAUX=RDTVPPGCGHEVAV-INWMFGNUSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302750 SCANS=15751 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302752 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-VHSXEESVSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302752 SCANS=15752 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302754 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C11H18N2O7S/c1-5(14)2-8(15)12-6(10(17)18)3-9(16)13-7(4-21)11(19)20/h5-7,14,21H,2-4H2,1H3,(H,12,15)(H,13,16)(H,17,18)(H,19,20)/p-1/t5?,6-,7-/m0/s1 INCHIAUX=HOFGLQMIKYWOOO-BYRXKDITSA-M PUBMED=AP_188.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302754 SCANS=15753 53.774521 1101.48999 56.05032 4140.990234 58.995831 1839.949951 76.02224 4936.240234 84.045036 43843.210938 91.258568 1526.119995 102.055267 4630.47998 112.075928 3135.550049 114.037842 1629.51001 116.942627 1360.819946 122.027428 11617.580078 128.034439 1526.949951 128.070816 45066.019531 130.050018 23166.679688 142.03212 24274.519531 148.04274 21966.820312 148.060425 5729.930176 156.065353 16227.320312 161.498993 1333.550049 170.026169 1860.890015 174.076111 29945.509766 176.038452 1976.550049 178.766861 1335.640015 183.164474 1442.689941 188.037476 21634.009766 202.07077 10014.669922 213.033096 5865.890137 215.046524 2486.330078 233.05954 1940.930054 241.063248 2136.75 245.483551 1708.420044 259.075439 2870.300049 282.122986 5985.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016302756 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302756 SCANS=15754 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302758 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-UMNHJUIQSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302758 SCANS=15755 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302760 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-alanine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)10(16)14-9(6-15)11(17)13-8(3)12(18)19/h7-9,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=LHQNNOOOQJHWSH-SXNZSPLWSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302760 SCANS=15756 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302762 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14-/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-AAMHRNTLSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302762 SCANS=15757 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016302764 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302764 SCANS=15758 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302766 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)17-12(8-18)14(20)16-11(15(21)22)7-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=ZBDNDPGUOIAWPJ-RAMGSTBQSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302766 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302766 SCANS=15759 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302768 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302768 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302768 SCANS=15760 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302770 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-6-9(4)12(18)15-10(7-17)13(19)16-11(8(2)3)14(20)21/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,11-/m0/s1 INCHIAUX=CWBVRYHAHMUKKN-DVRYWGNFSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302770 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302770 SCANS=15761 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302772 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)20-15(17(23)19-12(3)18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=GMGUSXUAPVGLJU-LBBQAWJBSA-N PUBMED=AP_188.mzML:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302772 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302772 SCANS=15762 50.630211 1161.300049 54.708191 1445.01001 58.163021 1184.890015 82.243797 1474.119995 86.097023 18786.009766 103.055038 6705.339844 105.070717 3574.850098 119.07309 7265.560059 120.081047 92321.921875 131.086121 5376.689941 132.102081 2210.97998 146.060059 11342.05957 148.111969 32093.730469 158.117676 2374.199951 162.056915 1425.890015 163.231064 1583.670044 164.070847 6833.350098 192.101852 142676.15625 211.677704 1681.890015 218.480774 1493.98999 220.096848 4117.77002 223.771729 1524.109985 226.61293 1699.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302774 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14-/m0/s1 INCHIAUX=USFOCSCVLYKCFW-NVFZZLLCSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302774 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302774 SCANS=15763 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302776 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-serine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)12-7(4-13)9(15)11-6(3)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=BBMAUZSHFFSPGG-BQBZGAKWSA-N PUBMED=AP_188.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302776 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302776 SCANS=15764 52.78244 914.75 56.179909 942.780029 70.065987 5850.75 86.097107 27233.019531 92.54747 2899.330078 102.055496 3991.389893 116.070976 12695.950195 125.070702 1269.339966 132.101974 2048.199951 135.760178 1186.23999 142.086517 11082.200195 153.06572 1757.640015 157.076035 1538.719971 171.076019 2521.52002 180.394791 1327.72998 185.070984 3025.610107 199.071259 2516.030029 222.571503 1331.420044 245.166061 2548.75 245.187744 1492.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302778 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-tyrosine_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O6/c1-9(2)15(22)18-13(8-11-4-6-12(21)7-5-11)16(23)19-14(10(3)20)17(24)25/h4-7,10,13-14,20-21H,1,8H2,2-3H3,(H,18,22)(H,19,23)(H,24,25)/t10-,13+,14+/m1/s1 INCHIAUX=WIHZABTWUJYQBL-SWHYSGLUSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302778 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302778 SCANS=15765 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302780 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-3-4-11(2)16(22)18-10-15(21)19-14(17(23)24)9-12-5-7-13(20)8-6-12/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1 INCHIAUX=UDMJNRNOWKLIEJ-IAXJKZSUSA-N PUBMED=AP_188.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302780 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302780 SCANS=15766 61.596088 1235.459961 64.88485 1486.050049 72.081512 10342.44043 93.070213 1868.560059 97.657784 1574.52002 103.054672 5950.629883 105.070374 2880.26001 119.073196 6251.140137 120.081047 95095.601562 125.452019 1397.26001 131.085724 4090.780029 144.101334 2317.149902 146.060181 13373.299805 148.112122 30083.279297 152.491699 1563.51001 164.070465 5321.47998 186.473419 1606.369995 192.101898 148917.9375 220.09761 5460.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016302782 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-proline (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=OVTVHEXOMGMSRN-ZJUUUORDSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302782 SCANS=15767 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302784 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302784 SCANS=15768 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302786 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)16-11(7-17)13(19)15-10(14(20)21)6-8(2)3/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=CMNOIPZHQCJBIM-VREQRIBMSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302786 SCANS=15769 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302788 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302788 SCANS=15770 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302790 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-threonine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-11(8(3)4)13(19)16-12(9(5)17)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=KYJJUMSEVKKTQQ-USWWRNFRSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302790 SCANS=15771 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302792 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tyrosine_L-serine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-13(8-11-3-5-12(22)6-4-11)16(24)19-14(9-20)17(25)26/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=CJXZOCHAHUFNQS-KBPBESRZSA-N PUBMED=AP_188.mzML:scan:910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302792 SCANS=15772 78.735336 1330.719971 82.06604 1538.609985 84.04509 4855.140137 90.976791 1494.869995 92.553711 1782.630005 101.446518 1294.900024 101.840401 1509.199951 102.055443 1957.25 103.054733 6830.22998 105.070343 2571.639893 106.889488 1601.869995 119.073189 6413.290039 120.081093 92748.796875 128.070755 4975.290039 130.049957 4567.689941 131.085632 5116.970215 146.06012 14396.950195 148.060623 7199.850098 148.112137 32501.599609 156.066696 1715.880005 164.070419 5217.640137 174.07608 6151.779785 192.101913 135638.4375 220.097214 1601.22998 259.77417 1668.189941 346.650909 1765.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016302794 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-12(2)9-16(22)19-15(11-21)17(23)20-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,12,14-15,21H,3,9-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15+/m0/s1 INCHIAUX=AHYLDXZTIVOTRX-JQXSQYPDSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302794 SCANS=15773 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302796 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302796 SCANS=15774 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302798 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11+/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PFDYWKIBSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302798 SCANS=15775 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302800 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302800 SCANS=15776 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302802 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(16-12(19)7-10(5)18)14(20)17-13(9(3)4)15(21)22/h8-11,13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,13-/m0/s1 INCHIAUX=UWQGXENAWSSBMQ-KUNJKIHDSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302802 SCANS=15777 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302804 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-serine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)12-7(4-13)9(15)11-6(3)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,15)(H,12,14)(H,16,17)/t6-,7+/m0/s1 INCHIAUX=BBMAUZSHFFSPGG-NKWVEPMBSA-N PUBMED=AP_188.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302804 SCANS=15778 52.78244 914.75 56.179909 942.780029 70.065987 5850.75 86.097107 27233.019531 92.54747 2899.330078 102.055496 3991.389893 116.070976 12695.950195 125.070702 1269.339966 132.101974 2048.199951 135.760178 1186.23999 142.086517 11082.200195 153.06572 1757.640015 157.076035 1538.719971 171.076019 2521.52002 180.394791 1327.72998 185.070984 3025.610107 199.071259 2516.030029 222.571503 1331.420044 245.166061 2548.75 245.187744 1492.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302806 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h3-8,10,15-16,20,23H,2,9,11H2,1H3,(H,21,24)(H,22,25)(H,26,27)/b8-3+/t15-,16+/m0/s1 INCHIAUX=BAKWFYDHNCYMAV-ABUMPJRPSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302806 SCANS=15779 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302808 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-10(18)16-12(8(3)17)13(21)15-9(14(22)23)4-5-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-2/t8-,9+,12+/m1/s1 INCHIAUX=NPSYQVVAKKVFHI-PTRXPTGYSA-L PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302808 SCANS=15780 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302810 PEPMASS=261.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-cysteine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CS)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O4S/c1-3-6(2)9(15)12-7(5-17)10(16)11-4-8(13)14/h3,7,17H,4-5H2,1-2H3,(H,11,16)(H,12,15)(H,13,14)/b6-3+/t7-/m0/s1 INCHIAUX=QKVXSEVEWRKYPM-ZAXDUSRUSA-N PUBMED=AP_188.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302810 SCANS=15781 56.050369 2407.909912 56.835541 1350.560059 63.285431 1175.73999 66.448578 995.159973 69.657463 1005.099976 84.045067 13122.730469 84.874489 1441.119995 84.884567 1021.599976 104.053177 7475.259766 122.060577 1829.469971 130.050919 1973.040039 133.031906 6801.660156 134.199005 1159.709961 140.061661 1335.52002 150.058411 16281.25 155.083496 1272.050049 167.081421 20417.619141 174.479355 1450.300049 211.001556 1460.160034 213.087204 14501.900391 217.042587 1339.209961 233.03804 4884.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016302812 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C17H22N2O6/c1-9(2)14(19-15(22)10(3)20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h4-7,9,13-14,21H,8H2,1-3H3,(H,18,23)(H,19,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=JJLYGSULOYSQFI-KBPBESRZSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302812 SCANS=15782 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302814 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tryptophan_L-valine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H23N3O5/c1-10(2)16(19(26)27)22-18(25)15(21-17(24)11(3)23)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9-10,15-16,20H,8H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=NGQZSGQLNNHELC-HOTGVXAUSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302814 SCANS=15783 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302816 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302816 SCANS=15784 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302818 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-7(2)6-10(18)15-12(9(5)17)13(19)16-11(8(3)4)14(20)21/h7-9,11-12,17H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11+,12+/m1/s1 INCHIAUX=CYJBFUJLIQQDFS-USWWRNFRSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302818 SCANS=15785 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302820 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-tyrosine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZCIAOLNZRJENOT-WFASDCNBSA-N PUBMED=AP_188.mzML:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302820 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302820 SCANS=15786 50.630211 1161.300049 54.708191 1445.01001 58.163021 1184.890015 82.243797 1474.119995 86.097023 18786.009766 103.055038 6705.339844 105.070717 3574.850098 119.07309 7265.560059 120.081047 92321.921875 131.086121 5376.689941 132.102081 2210.97998 146.060059 11342.05957 148.111969 32093.730469 158.117676 2374.199951 162.056915 1425.890015 163.231064 1583.670044 164.070847 6833.350098 192.101852 142676.15625 211.677704 1681.890015 218.480774 1493.98999 220.096848 4117.77002 223.771729 1524.109985 226.61293 1699.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302822 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)18-12(3)16(21)19-14(17(22)23)10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=IZFWKHYLHAMHRE-JSGCOSHPSA-N PUBMED=AP_188.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302822 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302822 SCANS=15787 61.20853 1496.310059 64.821404 1260.23999 71.230881 1236.969971 79.782539 1248.050049 81.149651 1350.349976 96.958061 1536.390015 103.950027 1392.380005 113.142761 1503.530029 114.590828 1275.849976 123.689392 1362.72998 130.065567 1540.579956 142.064941 3979.530029 143.072845 3424.409912 143.983078 1275.880005 144.080933 12505.900391 156.080933 15126.959961 158.096527 1604.329956 168.078232 1451.339966 168.689178 1300.170044 184.075317 2648.209961 186.091858 2818.669922 187.123169 1795.109985 200.04483 1649.439941 200.242203 1447.349976 202.086105 42138.449219 204.101807 7296.810059 247.144012 91130.382812 275.138947 27851.330078 321.180664 78966.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016302824 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-5-11(2)16(22)19-12(3)17(23)20-15(18(24)25)10-13-6-8-14(21)9-7-13/h6-9,11-12,15,21H,4-5,10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=RMPPRMPPAUSLEC-LBBQAWJBSA-N PUBMED=AP_188.mzML:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302824 SCANS=15788 50.630211 1161.300049 54.708191 1445.01001 58.163021 1184.890015 82.243797 1474.119995 86.097023 18786.009766 103.055038 6705.339844 105.070717 3574.850098 119.07309 7265.560059 120.081047 92321.921875 131.086121 5376.689941 132.102081 2210.97998 146.060059 11342.05957 148.111969 32093.730469 158.117676 2374.199951 162.056915 1425.890015 163.231064 1583.670044 164.070847 6833.350098 192.101852 142676.15625 211.677704 1681.890015 218.480774 1493.98999 220.096848 4117.77002 223.771729 1524.109985 226.61293 1699.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302826 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302826 SCANS=15789 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302827 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)16-12(9(3)5-2)13(19)15-10(8-17)14(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=VKHGRPXRAPLWNX-DHYNLRDSSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302827 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302827 SCANS=15790 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302829 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-3-4-6-11-16(21)20-15(12-14-9-7-5-8-10-14)17(22)19-13(2)18(23)24/h5,7-10,13,15H,3-4,6,11-12H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=WUHOOEYAKIZSIH-ZFWWWQNUSA-N PUBMED=AP_188.mzML:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302829 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302829 SCANS=15791 59.08754 1313.150024 78.072403 1380.790039 80.069206 1455.97998 92.548439 1860.949951 106.065941 1704.910034 118.065033 1481.199951 142.065445 6138.299805 143.072754 7327.02002 144.080902 20776.869141 146.060059 1855.040039 156.080795 19996.150391 158.096542 1750.349976 184.075638 3562.360107 186.075027 1797.920044 186.091461 3492.48999 216.101929 57610.339844 218.117218 8128.930176 232.116211 6666.25 261.159698 110666.421875 289.154724 33568.878906 335.196289 88719.96875 335.237305 3259.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016302831 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h7-10,12,15,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=VZUIYHVPODNAGB-WFASDCNBSA-N PUBMED=AP_188.mzML:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302831 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302831 SCANS=15792 50.630211 1161.300049 54.708191 1445.01001 58.163021 1184.890015 82.243797 1474.119995 86.097023 18786.009766 103.055038 6705.339844 105.070717 3574.850098 119.07309 7265.560059 120.081047 92321.921875 131.086121 5376.689941 132.102081 2210.97998 146.060059 11342.05957 148.111969 32093.730469 158.117676 2374.199951 162.056915 1425.890015 163.231064 1583.670044 164.070847 6833.350098 192.101852 142676.15625 211.677704 1681.890015 218.480774 1493.98999 220.096848 4117.77002 223.771729 1524.109985 226.61293 1699.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302833 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartate_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(14(20)21)9-13(19)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,20,21)(H,22,23)/p-1/t10-,11-/m0/s1 INCHIAUX=VOYLMAXTOVJQNB-QWRGUYRKSA-M PUBMED=AP_188.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302833 SCANS=15793 61.011509 3357.649902 63.384029 1217.119995 68.427856 1222.829956 85.822289 1265.780029 91.054787 2657.060059 103.054672 5252.339844 105.070358 3215.449951 107.471024 1352.949951 116.03434 2587.949951 119.073227 7211.290039 120.08107 78267.820312 128.070831 2638.77002 131.085876 2748.370117 140.764267 1602.300049 146.060287 12138.919922 147.876373 1393.069946 148.112091 26120.939453 162.141052 1275.77002 164.070679 4555.830078 176.073395 6772.169922 192.101883 109527.648438 238.769653 1825.290039 261.085724 2840.98999 307.129089 10413.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016302836 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H24N4O5/c1-8(2)13(19-12(21)4-9(3)20)14(22)18-11(15(23)24)5-10-6-16-7-17-10/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,13-/m0/s1 INCHIAUX=OAVZKGBSGOAIKU-PAJVWHMTSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302836 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302836 SCANS=15794 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016302838 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302838 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302838 SCANS=15795 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302840 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-4-5-6-7-13(19)16-12(9-18)14(20)17-11(15(21)22)8-10(2)3/h10-12,18H,4-9H2,1-3H3,(H,16,19)(H,17,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=VQZXIBCJCFFUCL-RYUDHWBXSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302840 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302840 SCANS=15796 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302842 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302842 SCANS=15797 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302844 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)15-10(7-17)13(19)16-12(8(2)3)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=NUASLXHKVMFSGW-CIZBPJNJSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302844 SCANS=15798 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302846 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302846 SCANS=15799 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302848 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)16-11(8-18)14(20)17-12(15(21)22)9(3)6-2/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GJMMCZNHJJQQQO-XHGCHNAGSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302848 SCANS=15800 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302850 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-KBPBESRZSA-N PUBMED=AP_188.mzML:scan:910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302850 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302850 SCANS=15801 78.735336 1330.719971 82.06604 1538.609985 84.04509 4855.140137 90.976791 1494.869995 92.553711 1782.630005 101.446518 1294.900024 101.840401 1509.199951 102.055443 1957.25 103.054733 6830.22998 105.070343 2571.639893 106.889488 1601.869995 119.073189 6413.290039 120.081093 92748.796875 128.070755 4975.290039 130.049957 4567.689941 131.085632 5116.970215 146.06012 14396.950195 148.060623 7199.850098 148.112137 32501.599609 156.066696 1715.880005 164.070419 5217.640137 174.07608 6151.779785 192.101913 135638.4375 220.097214 1601.22998 259.77417 1668.189941 346.650909 1765.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016302852 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-glutamate_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(14(22)23)16-10(18)5-4-9(13(20)21)15-11(19)6-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8?,9-,12-/m0/s1 INCHIAUX=XHGGXEYRRTVWCO-XSSOSWMYSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302852 SCANS=15802 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302854 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302854 SCANS=15803 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302856 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-10(4)13(19)16-11(7-9(2)3)14(20)17-12(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=NKMUTSIWKLWISN-RAMGSTBQSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302856 SCANS=15804 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302858 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m1/s1 INCHIAUX=DZINWGLRPXDWIR-BRFYHDHCSA-N PUBMED=AP_188.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302858 SCANS=15805 50.910172 1096.290039 58.065979 1942.930054 58.995972 7290.049805 63.637901 1231.040039 71.073669 7180.169922 72.045273 3257.840088 73.618881 1307.339966 74.002663 2903.639893 74.006691 57071.480469 74.060501 1549.180054 75.026932 2059.98999 76.018303 1801.819946 76.022346 20199.140625 78.013611 1305.180054 85.01107 2850.560059 86.024117 2288.159912 87.026802 3897.830078 100.075974 2807.909912 101.071083 4083.709961 102.00132 57128.328125 102.037727 21010.669922 103.045311 3741.889893 104.053146 12368.0 105.037117 1959.119995 114.055794 7674.189941 114.06189 1664.780029 117.995987 6388.120117 121.031738 2402.23999 130.032059 4065.570068 130.065292 33913.300781 132.044418 16286.269531 132.065613 2402.679932 146.027084 189779.75 146.059494 3956.590088 147.058594 29492.220703 148.042725 57433.789062 157.076126 9677.509766 158.060104 39928.710938 159.092361 2622.290039 160.133057 3912.030029 173.070541 7383.169922 174.021988 27069.539062 174.091949 2340.340088 175.053268 9845.950195 175.086594 36602.019531 176.073837 5327.899902 178.540802 1408.76001 179.700531 1482.920044 185.070831 2992.330078 192.069214 8013.509766 201.065826 18435.710938 202.085876 2263.540039 203.082336 2993.389893 217.753494 1485.390015 219.079575 5657.129883 220.063782 328789.09375 222.416458 1336.060059 231.113235 3638.370117 247.07373 2709.23999 247.107788 9107.769531 247.128357 1568.339966 248.058807 4505.799805 275.104065 2034.459961 293.11673 3115.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016302860 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-7(14)5-9(15)13-8(3-4-19-2)11(18)12-6-10(16)17/h7-8,14H,3-6H2,1-2H3,(H,12,18)(H,13,15)(H,16,17)/t7?,8-/m1/s1 INCHIAUX=DZINWGLRPXDWIR-BRFYHDHCSA-N PUBMED=AP_188.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302860 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302860 SCANS=15806 50.460281 1150.969971 51.095421 1181.959961 58.995789 3697.050049 66.216057 1167.650024 69.402992 1258.670044 71.073738 1290.849976 71.587334 1675.349976 72.081612 26846.810547 74.006607 2029.079956 74.880768 1259.099976 75.513786 1579.0 76.02224 10198.540039 78.061752 1258.040039 92.553223 2166.409912 101.668533 1354.170044 102.001053 4394.830078 104.053497 2311.060059 104.775513 1273.550049 110.069099 1568.280029 113.042267 6071.830078 118.086197 7454.350098 120.080994 1778.27002 130.064911 6781.450195 132.04451 4417.399902 139.033966 1664.930054 142.049759 1270.02002 148.042679 64438.828125 157.076172 3317.75 158.060425 8023.549805 160.133438 2840.580078 173.071548 1950.630005 175.086426 8890.889648 176.038086 3356.52002 177.02066 1314.410034 201.065842 6561.830078 202.073517 1301.329956 202.089417 8771.860352 247.110229 5325.140137 290.615448 1556.040039 314.875732 1960.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016302862 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_188.mzML:scan:3288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302862 SCANS=15807 55.055119 1946.880005 57.988392 1373.189941 59.880402 1525.459961 66.980637 1597.420044 71.449623 1341.369995 78.423462 1460.150024 83.049843 11573.889648 89.039093 8913.879883 92.883537 1352.910034 116.049713 11238.269531 116.070763 1470.400024 118.065437 8093.680176 125.159721 1446.619995 125.963959 1434.449951 132.044067 2449.51001 134.060272 10432.419922 144.044464 113793.648438 147.240891 1470.829956 149.047592 3688.800049 162.054886 16934.269531 188.034256 394329.3125 216.065521 128692.9375 216.096313 2196.550049 229.060974 1625.939941 245.383652 1815.969971 333.240356 3732.219971 333.324982 1653.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016302864 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=OJAQANRIJLDPTJ-AWAZDUCLSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302864 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302864 SCANS=15808 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302866 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302866 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302866 SCANS=15809 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302867 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h4,9-11,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11+/m0/s1 INCHIAUX=VDFDOXXVBKKKLN-WDEREUQCSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302867 SCANS=15810 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302869 PEPMASS=491.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_D-isoleucine_L-valine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C29H50N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-27(24(5)7-2)28(33)31-26(23(3)4)29(34)35/h11-12,14-15,17-18,23-24,26-27H,6-10,13,16,19-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b12-11-,15-14-,18-17-/t24-,26+,27-/m1/s1 INCHIAUX=BGPUYKXAFBOCRQ-XYEUQHLSSA-N PUBMED=AP_188.mzML:scan:3298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302869 SCANS=15811 50.322441 1405.040039 61.37286 1733.939941 67.055237 1787.540039 67.773979 1497.880005 72.045128 12642.429688 76.677658 1894.079956 79.055252 2379.030029 80.002182 1976.27002 81.070839 4667.810059 82.599693 1620.790039 83.086288 2221.179932 93.070427 5257.5 95.086258 7177.200195 102.128166 2225.780029 103.00486 2146.600098 105.070503 6829.640137 107.085968 6061.759766 109.065086 2229.830078 109.101837 3101.030029 117.070671 4014.600098 119.085899 5718.580078 121.101601 4954.859863 123.080917 2806.070068 128.107254 35038.929688 131.085876 4465.560059 133.101517 8469.089844 135.080353 3155.689941 135.117264 4380.660156 136.708694 1724.959961 142.122787 3502.820068 143.085526 5879.899902 145.101181 10448.370117 147.080978 2433.73999 147.116837 9538.879883 149.133118 2718.570068 154.122223 2216.48999 157.101654 2386.110107 159.116867 14068.839844 161.13298 11654.469727 163.11145 1940.189941 165.12767 2209.439941 168.138641 4557.759766 170.153839 2372.290039 171.116791 5276.310059 173.132767 7165.149902 175.112137 3974.050049 175.148499 2748.47998 177.12822 3481.090088 179.214737 2120.550049 182.154053 2494.209961 185.132629 4625.879883 187.148727 2225.280029 189.127594 3740.22998 191.142715 4667.609863 197.133362 3047.540039 199.148529 12823.639648 201.163818 2942.709961 208.169815 5020.490234 211.149033 2384.439941 213.164093 8677.900391 215.179108 2780.409912 217.159485 2859.169922 220.167496 2564.899902 222.18573 5377.0 223.148575 3391.620117 227.143906 3052.939941 229.158676 2433.659912 234.185593 2200.530029 236.201462 3418.22998 241.158768 3340.850098 272.384827 2322.969971 277.197906 2130.649902 278.249084 3777.679932 295.243103 4197.370117 319.242432 6706.680176 337.252899 17561.539062 355.26236 5695.120117 357.444153 2312.77002 382.310699 29824.099609 400.321106 381309.78125 441.347504 2529.709961 446.326599 181484.046875 471.824585 2140.560059 487.36377 2590.909912 491.367798 2282.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016302871 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14+/m0/s1 INCHIAUX=USFOCSCVLYKCFW-PUWCWTCHSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302871 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302871 SCANS=15812 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302873 PEPMASS=491.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-valine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C29H50N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(32)31-27(24(4)5)28(33)30-25(29(34)35)22-23(2)3/h10-11,13-14,16-17,23-25,27H,6-9,12,15,18-22H2,1-5H3,(H,30,33)(H,31,32)(H,34,35)/b11-10-,14-13-,17-16-/t25-,27-/m0/s1 INCHIAUX=VOKWEAQKFKLQMH-GCHGEGNUSA-N PUBMED=AP_188.mzML:scan:3298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302873 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302873 SCANS=15813 50.322441 1405.040039 61.37286 1733.939941 67.055237 1787.540039 67.773979 1497.880005 72.045128 12642.429688 76.677658 1894.079956 79.055252 2379.030029 80.002182 1976.27002 81.070839 4667.810059 82.599693 1620.790039 83.086288 2221.179932 93.070427 5257.5 95.086258 7177.200195 102.128166 2225.780029 103.00486 2146.600098 105.070503 6829.640137 107.085968 6061.759766 109.065086 2229.830078 109.101837 3101.030029 117.070671 4014.600098 119.085899 5718.580078 121.101601 4954.859863 123.080917 2806.070068 128.107254 35038.929688 131.085876 4465.560059 133.101517 8469.089844 135.080353 3155.689941 135.117264 4380.660156 136.708694 1724.959961 142.122787 3502.820068 143.085526 5879.899902 145.101181 10448.370117 147.080978 2433.73999 147.116837 9538.879883 149.133118 2718.570068 154.122223 2216.48999 157.101654 2386.110107 159.116867 14068.839844 161.13298 11654.469727 163.11145 1940.189941 165.12767 2209.439941 168.138641 4557.759766 170.153839 2372.290039 171.116791 5276.310059 173.132767 7165.149902 175.112137 3974.050049 175.148499 2748.47998 177.12822 3481.090088 179.214737 2120.550049 182.154053 2494.209961 185.132629 4625.879883 187.148727 2225.280029 189.127594 3740.22998 191.142715 4667.609863 197.133362 3047.540039 199.148529 12823.639648 201.163818 2942.709961 208.169815 5020.490234 211.149033 2384.439941 213.164093 8677.900391 215.179108 2780.409912 217.159485 2859.169922 220.167496 2564.899902 222.18573 5377.0 223.148575 3391.620117 227.143906 3052.939941 229.158676 2433.659912 234.185593 2200.530029 236.201462 3418.22998 241.158768 3340.850098 272.384827 2322.969971 277.197906 2130.649902 278.249084 3777.679932 295.243103 4197.370117 319.242432 6706.680176 337.252899 17561.539062 355.26236 5695.120117 357.444153 2312.77002 382.310699 29824.099609 400.321106 381309.78125 441.347504 2529.709961 446.326599 181484.046875 471.824585 2140.560059 487.36377 2590.909912 491.367798 2282.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016302875 PEPMASS=261.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-cysteine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C10H16N2O4S/c1-2-3-4-8(13)11-5-9(14)12-7(6-17)10(15)16/h3-4,7,17H,2,5-6H2,1H3,(H,11,13)(H,12,14)(H,15,16)/b4-3+/t7-/m0/s1 INCHIAUX=SHIOBZDZOFIJLM-SDLBARTOSA-N PUBMED=AP_188.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302875 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302875 SCANS=15814 56.050369 2407.909912 56.835541 1350.560059 63.285431 1175.73999 66.448578 995.159973 69.657463 1005.099976 84.045067 13122.730469 84.874489 1441.119995 84.884567 1021.599976 104.053177 7475.259766 122.060577 1829.469971 130.050919 1973.040039 133.031906 6801.660156 134.199005 1159.709961 140.061661 1335.52002 150.058411 16281.25 155.083496 1272.050049 167.081421 20417.619141 174.479355 1450.300049 211.001556 1460.160034 213.087204 14501.900391 217.042587 1339.209961 233.03804 4884.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016302877 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-11(19)15-9(13(20)21)4-5-10(18)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=JMJPMFLVEYMMKB-PTRXPTGYSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302877 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302877 SCANS=15815 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302879 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-5-6-10(18)15-9(7-11(19)20)13(21)16-12(8(2)17)14(22)23/h8-9,12,17H,3-7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/t8-,9+,12+/m1/s1 INCHIAUX=WFGPWAMLWBHEIX-PTRXPTGYSA-N PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302879 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302879 SCANS=15816 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302881 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-tryptophan_L-alanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-11(23)7-8-17(24)22-16(18(25)21-12(2)19(26)27)9-13-10-20-15-6-4-3-5-14(13)15/h3-6,10,12,16,20H,7-9H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/t12-,16-/m0/s1 INCHIAUX=LQFMXUCCWCSNJQ-LRDDRELGSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302881 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302881 SCANS=15817 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302883 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-9(18)6-13(20)16-8-14(21)17-12(15(22)23)7-10-2-4-11(19)5-3-10/h2-5,9,12,18-19H,6-8H2,1H3,(H,16,20)(H,17,21)(H,22,23)/t9?,12-/m0/s1 INCHIAUX=PCVNIPLUTWYCJS-ACGXKRRESA-N PUBMED=AP_188.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302883 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302883 SCANS=15818 61.011509 3357.649902 63.384029 1217.119995 68.427856 1222.829956 85.822289 1265.780029 91.054787 2657.060059 103.054672 5252.339844 105.070358 3215.449951 107.471024 1352.949951 116.03434 2587.949951 119.073227 7211.290039 120.08107 78267.820312 128.070831 2638.77002 131.085876 2748.370117 140.764267 1602.300049 146.060287 12138.919922 147.876373 1393.069946 148.112091 26120.939453 162.141052 1275.77002 164.070679 4555.830078 176.073395 6772.169922 192.101883 109527.648438 238.769653 1825.290039 261.085724 2840.98999 307.129089 10413.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016302885 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-threonine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(17)13-6-9(16)14-10(8(3)15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10+/m1/s1 INCHIAUX=WZHLMNDYSCJXMK-VWHDNNRLSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302885 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302885 SCANS=15819 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302888 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_glycine_L-leucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-10(15)13-7-11(16)14-9(12(17)18)6-8(2)3/h8-9H,6-7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t9-/m0/s1 INCHIAUX=ARBGVSCHQBLRLP-VIFPVBQESA-N PUBMED=AP_188.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302888 SCANS=15820 50.405891 941.22998 59.706299 1172.420044 60.142799 1068.839966 64.314751 1171.949951 66.903397 988.539978 71.320389 1076.22998 71.957542 1099.050049 76.449722 1350.390015 77.380493 1291.349976 83.634354 1655.829956 88.749832 1176.069946 95.094009 1129.699951 100.782997 1174.890015 103.054764 3085.129883 103.06321 1187.349976 119.073051 1996.98999 120.08107 42793.980469 131.085159 1464.27002 135.093079 1559.680054 146.060135 5775.52002 148.112061 17188.339844 164.070877 5230.950195 192.101944 76530.226562 196.328247 1219.619995 214.217163 2107.719971 238.108063 2978.52002 272.667847 1315.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016302890 PEPMASS=376.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-lysine_L-tyrosine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-2-5-17(24)21-15(6-3-4-11-20)18(25)22-16(19(26)27)12-13-7-9-14(23)10-8-13/h7-10,15-16,23H,3-4,6,11-12,20H2,1H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PKQFSEAAESCZTD-HOTGVXAUSA-N PUBMED=AP_188.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302890 SCANS=15821 60.498589 1264.459961 68.830887 1683.869995 72.081306 3243.72998 78.678459 1513.329956 95.411652 1655.430054 130.065323 17945.919922 132.080887 36579.03125 142.065277 4524.640137 144.080795 5828.27002 152.545837 1744.689941 157.076569 2908.330078 158.084396 9072.740234 158.095215 1856.22998 159.091736 50747.449219 160.07579 4851.529785 160.111832 1739.719971 170.059723 8498.379883 185.070892 60296.269531 187.122269 2190.219971 195.512131 1703.52002 202.073166 2355.399902 203.081909 18710.810547 231.112762 183431.796875 259.107422 23532.419922 305.742737 1700.079956 360.012543 2006.199951 END IONS BEGIN IONS TITLE=CCMSLIB00016302892 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-tyrosine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-4-11(2)9-16(22)19-12(3)17(23)20-15(18(24)25)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/t11?,12-,15-/m0/s1 INCHIAUX=QIFMMMQOWAMFTO-LBBQAWJBSA-N PUBMED=AP_188.mzML:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302892 SCANS=15822 50.630211 1161.300049 54.708191 1445.01001 58.163021 1184.890015 82.243797 1474.119995 86.097023 18786.009766 103.055038 6705.339844 105.070717 3574.850098 119.07309 7265.560059 120.081047 92321.921875 131.086121 5376.689941 132.102081 2210.97998 146.060059 11342.05957 148.111969 32093.730469 158.117676 2374.199951 162.056915 1425.890015 163.231064 1583.670044 164.070847 6833.350098 192.101852 142676.15625 211.677704 1681.890015 218.480774 1493.98999 220.096848 4117.77002 223.771729 1524.109985 226.61293 1699.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302894 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C17H22N2O6/c1-9(2)15(22)19-14(10(3)20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h4-7,10,13-14,20-21H,1,8H2,2-3H3,(H,18,23)(H,19,22)(H,24,25)/t10-,13+,14+/m1/s1 INCHIAUX=GGJGWFAPPRNKDG-SWHYSGLUSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302894 SCANS=15823 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302895 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)41-36(4)39(44)42-38(40(45)46)35(3)6-2/h35-36,38H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ULDGKKHTQVDCAD-LYDQXETESA-N PUBMED=AP_188.mzML:scan:3808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302895 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302895 SCANS=15824 50.061001 1792.300049 72.045151 16485.640625 81.070374 2631.570068 92.438164 2379.570068 92.548401 3211.540039 94.761436 2016.290039 97.101677 2763.26001 114.091713 3353.459961 136.886597 2005.97998 142.122696 3880.649902 156.138641 2635.76001 308.294617 120153.226562 322.468903 2548.23999 339.991699 2210.209961 565.710022 2252.639893 643.895752 2512.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016302897 PEPMASS=323.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H18N2O6/c1-8(15(22)23)16-14(21)12(17-13(20)9(2)18)7-10-3-5-11(19)6-4-10/h3-6,8,12,19H,7H2,1-2H3,(H,16,21)(H,17,20)(H,22,23)/t8-,12-/m0/s1 INCHIAUX=AURANYQQVYODKS-UFBFGSQYSA-N PUBMED=AP_188.mzML:scan:3254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302897 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302897 SCANS=15825 53.52412 1335.119995 55.997959 1205.26001 65.039436 1736.709961 82.800797 1270.050049 89.039047 13098.69043 90.97699 1854.400024 92.049957 4101.830078 95.049477 3709.870117 105.045677 1606.819946 106.057312 1550.069946 116.0495 14665.459961 118.065552 8107.899902 131.036667 4015.469971 132.044174 3572.77002 134.060165 14310.879883 144.044434 169987.390625 149.047195 7285.060059 162.054871 20883.669922 188.034195 596856.25 206.044922 1930.26001 216.065445 168527.296875 229.060989 3264.820068 316.717072 1651.48999 323.220398 3269.050049 323.255585 11987.669922 335.453796 1703.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016302899 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-alanine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(14-9(15)5-6-19-4)11(16)13-8(3)12(17)18/h7-8,10H,5-6H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=HVIIAXAWJSMDML-WPRPVWTQSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302899 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302899 SCANS=15826 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302901 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-valine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(12(18)19)14-11(17)8(4)13-9(16)5-7(3)15/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=BIABWHFJTXLYHB-CFGJQEBVSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302901 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302901 SCANS=15827 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302903 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302903 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302903 SCANS=15828 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302906 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)12(16-11(19)7-8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,12-,13-/m0/s1 INCHIAUX=VJFJAFOFDDSGCU-LFSVMHDDSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302906 SCANS=15829 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302908 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-9(13(20)21)6-7-12(19)16-10(8-17)14(22)23/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=SUJVDERYDWFNNR-UWVGGRQHSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302908 SCANS=15830 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302910 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10+/m0/s1 INCHIAUX=RXAYUNVPODXIGI-VHSXEESVSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302910 SCANS=15831 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302912 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b6-5+/t9-,11+/m1/s1 INCHIAUX=DGMDSOCJUXXXDX-WUIGSMQYSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302912 SCANS=15832 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302914 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-4-9(2)13(21)19-12(7-20)14(22)18-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9?,11-,12+/m0/s1 INCHIAUX=QQCTWOQBVIVGGG-CLGJWYQZSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302914 SCANS=15833 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016302916 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-alanine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-10(16)14-9(7-15)11(17)13-8(2)12(18)19/h8-9,15H,3-7H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=YYAFOHTZHBHUAU-IUCAKERBSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302916 SCANS=15834 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302918 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11+/m1/s1 INCHIAUX=AIPNZTFXTDZEHB-KOLCDFICSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302918 SCANS=15835 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302920 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-isoleucine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(18)19)14-10(17)6-13-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8?,11-/m0/s1 INCHIAUX=FGDHJGKQQIXKAC-OIWJFHFHSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302920 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302920 SCANS=15836 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016302922 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-isoleucine (known isomers: 9; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(18)19)14-10(17)6-13-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8?,11-/m0/s1 INCHIAUX=FGDHJGKQQIXKAC-OIWJFHFHSA-N PUBMED=AP_188.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302922 SCANS=15837 53.12759 1348.23999 60.96244 1141.73999 61.541328 1221.01001 63.677319 1213.150024 65.958214 1240.26001 69.070686 1688.839966 72.081581 4047.449951 77.779617 1283.170044 79.484032 1179.630005 86.092407 1028.319946 86.097069 29206.070312 104.797394 1354.079956 116.070976 49385.460938 132.101868 3107.929932 135.687149 1440.290039 139.864182 1317.959961 144.065842 6248.22998 163.725784 1744.359985 176.50679 1418.619995 201.122635 1427.290039 215.41803 1369.26001 223.642349 1259.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016302924 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-12(7-20)14(22)19-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12-/m0/s1 INCHIAUX=VCOSUBXSEUOXQS-WEBCLNCGSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302924 SCANS=15838 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016302927 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302927 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302927 SCANS=15839 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302928 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-valine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)15-10(8-17)13(19)16-12(9(2)3)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=CLAVBCFXVLUHFP-JQWIXIFHSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302928 SCANS=15840 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302931 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-serine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)14-10(7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=WEPATOKMELUEIQ-WEDXCCLWSA-N PUBMED=AP_188.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302931 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302931 SCANS=15841 54.40379 1005.890015 68.226173 1356.650024 68.733543 1419.060059 79.417664 1184.449951 82.034264 1312.23999 82.065811 2530.76001 84.045464 1673.319946 84.076721 2227.860107 84.081467 31039.050781 98.060822 1991.160034 100.076202 7005.27002 107.722893 1401.849976 112.112442 4768.040039 113.799583 1431.27002 114.591988 1249.329956 118.065247 1482.459961 127.0868 11125.259766 128.070831 38761.640625 130.065445 6989.810059 132.081009 3929.669922 137.882446 1446.640015 144.081055 3067.620117 146.060287 13688.910156 153.065857 6180.790039 156.101959 104649.84375 159.09169 26782.439453 161.059494 1829.48999 170.060272 4007.379883 188.070663 27048.480469 199.108307 6531.5 205.097046 5668.790039 213.101669 2499.050049 243.165192 1453.199951 245.130096 17374.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016302933 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-proline (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C13H22N2O5/c1-8(2)6-11(17)14-9(7-16)12(18)15-5-3-4-10(15)13(19)20/h8-10,16H,3-7H2,1-2H3,(H,14,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=OVTVHEXOMGMSRN-UWVGGRQHSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302933 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302933 SCANS=15842 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302935 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-3-4-6-11-16(21)19-13(2)17(22)20-15(18(23)24)12-14-9-7-5-8-10-14/h5,7-10,13,15H,3-4,6,11-12H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,15-/m0/s1 INCHIAUX=RAIKEOJFLVOEES-ZFWWWQNUSA-N PUBMED=AP_188.mzML:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302935 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302935 SCANS=15843 59.08754 1313.150024 78.072403 1380.790039 80.069206 1455.97998 92.548439 1860.949951 106.065941 1704.910034 118.065033 1481.199951 142.065445 6138.299805 143.072754 7327.02002 144.080902 20776.869141 146.060059 1855.040039 156.080795 19996.150391 158.096542 1750.349976 184.075638 3562.360107 186.075027 1797.920044 186.091461 3492.48999 216.101929 57610.339844 218.117218 8128.930176 232.116211 6666.25 261.159698 110666.421875 289.154724 33568.878906 335.196289 88719.96875 335.237305 3259.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016302937 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14+/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-UONOGXRCSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302937 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302937 SCANS=15844 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016302939 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)19-14(10-20)16(22)18-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)/b11-3+/t13-,14+/m0/s1 INCHIAUX=VHNPSFJPERVJMR-KCGOBWAISA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302939 SCANS=15845 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016302941 PEPMASS=321.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O4/c1-11(2)9-15(20)19-14(10-13-7-5-4-6-8-13)16(21)18-12(3)17(22)23/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1 INCHIAUX=LNFWHJRRAJFKIV-JSGCOSHPSA-N PUBMED=AP_188.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302941 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302941 SCANS=15846 61.20853 1496.310059 64.821404 1260.23999 71.230881 1236.969971 79.782539 1248.050049 81.149651 1350.349976 96.958061 1536.390015 103.950027 1392.380005 113.142761 1503.530029 114.590828 1275.849976 123.689392 1362.72998 130.065567 1540.579956 142.064941 3979.530029 143.072845 3424.409912 143.983078 1275.880005 144.080933 12505.900391 156.080933 15126.959961 158.096527 1604.329956 168.078232 1451.339966 168.689178 1300.170044 184.075317 2648.209961 186.091858 2818.669922 187.123169 1795.109985 200.04483 1649.439941 200.242203 1447.349976 202.086105 42138.449219 204.101807 7296.810059 247.144012 91130.382812 275.138947 27851.330078 321.180664 78966.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016302943 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302943 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302943 SCANS=15847 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302946 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(15(21)22)17-14(20)12(8(2)3)16-11(19)7-10(5)18/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=DRVHSNQLWIHPML-YDXFQIAOSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302946 SCANS=15848 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302948 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)18-13(16(22)17-11-15(20)21)10-12-7-5-4-6-8-12/h2,4-8,13H,1,3,9-11H2,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1 INCHIAUX=BJFARQUNKKOTRL-ZDUSSCGKSA-N PUBMED=AP_188.mzML:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302948 SCANS=15849 53.119289 1074.319946 58.38464 1099.72998 59.358299 1076.079956 62.015781 1114.209961 62.745941 1394.040039 72.829674 1292.02002 74.461632 1209.630005 75.758499 1258.26001 82.874527 1402.5 90.977333 2097.350098 118.064903 2185.560059 130.065247 12935.879883 132.080872 31850.259766 142.065155 4512.589844 143.072983 6091.100098 144.0811 5379.350098 146.06015 1365.77002 157.075821 2911.439941 158.083542 7058.160156 159.091675 39778.210938 160.075516 3522.469971 169.074539 1359.420044 170.060043 7251.359863 174.091476 4442.370117 185.070984 65317.621094 187.582291 1607.040039 188.069809 1883.01001 203.081543 15010.19043 216.101837 15659.080078 231.112671 122521.546875 259.108124 8798.900391 267.371277 1479.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016302950 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-serine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)8(14)11-6(3)9(15)12-7(4-13)10(16)17/h6-7,13H,1,4H2,2-3H3,(H,11,14)(H,12,15)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=SOHVTLRQECFXBN-BQBZGAKWSA-N PUBMED=AP_188.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302950 SCANS=15850 52.78244 914.75 56.179909 942.780029 70.065987 5850.75 86.097107 27233.019531 92.54747 2899.330078 102.055496 3991.389893 116.070976 12695.950195 125.070702 1269.339966 132.101974 2048.199951 135.760178 1186.23999 142.086517 11082.200195 153.06572 1757.640015 157.076035 1538.719971 171.076019 2521.52002 180.394791 1327.72998 185.070984 3025.610107 199.071259 2516.030029 222.571503 1331.420044 245.166061 2548.75 245.187744 1492.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302951 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-aspartic acid_L-proline (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-2-3-4-7-12(18)16-10(9-13(19)20)14(21)17-8-5-6-11(17)15(22)23/h1,10-11H,3-9H2,(H,16,18)(H,19,20)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=NNMUZTXXAARRHE-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302951 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302951 SCANS=15851 61.011509 3357.649902 63.384029 1217.119995 68.427856 1222.829956 85.822289 1265.780029 91.054787 2657.060059 103.054672 5252.339844 105.070358 3215.449951 107.471024 1352.949951 116.03434 2587.949951 119.073227 7211.290039 120.08107 78267.820312 128.070831 2638.77002 131.085876 2748.370117 140.764267 1602.300049 146.060287 12138.919922 147.876373 1393.069946 148.112091 26120.939453 162.141052 1275.77002 164.070679 4555.830078 176.073395 6772.169922 192.101883 109527.648438 238.769653 1825.290039 261.085724 2840.98999 307.129089 10413.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016302953 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)14-9(5-6-21-3)12(18)15-10(7-16)13(19)20/h4,9-10,16H,5-7H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=NWDFIPOJZGNTPY-DQRKKKBRSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302953 SCANS=15852 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302955 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-4-8(2)11(17)15-10(7-16)12(18)14-9(13(19)20)5-6-21-3/h4,9-10,16H,5-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b8-4+/t9-,10-/m0/s1 INCHIAUX=XQHWAOYWBRFMLU-DQRKKKBRSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302955 SCANS=15853 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302958 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C19H23N3O5/c1-10(2)17(24)22-16(11(3)23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20,23H,1,8H2,2-3H3,(H,21,25)(H,22,24)(H,26,27)/t11-,15+,16+/m1/s1 INCHIAUX=MDKOVXKZLXXAJB-RLCCDNCMSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302958 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302958 SCANS=15854 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302960 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-leucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-8(2)5-10(14(20)21)16-13(19)11(7-17)15-12(18)6-9(3)4/h8-11,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=AHWGTURAFDABRZ-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302960 SCANS=15855 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016302962 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GVBSDQLAATXTIO-CFGJQEBVSA-N PUBMED=AP_188.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302962 SCANS=15856 54.40379 1005.890015 68.226173 1356.650024 68.733543 1419.060059 79.417664 1184.449951 82.034264 1312.23999 82.065811 2530.76001 84.045464 1673.319946 84.076721 2227.860107 84.081467 31039.050781 98.060822 1991.160034 100.076202 7005.27002 107.722893 1401.849976 112.112442 4768.040039 113.799583 1431.27002 114.591988 1249.329956 118.065247 1482.459961 127.0868 11125.259766 128.070831 38761.640625 130.065445 6989.810059 132.081009 3929.669922 137.882446 1446.640015 144.081055 3067.620117 146.060287 13688.910156 153.065857 6180.790039 156.101959 104649.84375 159.09169 26782.439453 161.059494 1829.48999 170.060272 4007.379883 188.070663 27048.480469 199.108307 6531.5 205.097046 5668.790039 213.101669 2499.050049 243.165192 1453.199951 245.130096 17374.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016302964 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-16(11-23)18(25)22-15(19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16+/m0/s1 INCHIAUX=WZSQACDSEMHHOX-JKSUJKDBSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302964 SCANS=15857 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302966 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-3-7-12(2)16(22)19-14(10-13-8-5-4-6-9-13)17(23)20-15(11-21)18(24)25/h4-6,8-9,12,14-15,21H,3,7,10-11H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t12?,14-,15-/m0/s1 INCHIAUX=TUHGPGNJDJOOPN-ZRNAQANOSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302966 SCANS=15858 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016302968 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-tryptophan_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-2-3-8-17(24)21-15(18(25)22-16(11-23)19(26)27)9-12-10-20-14-7-5-4-6-13(12)14/h2,4-7,10,15-16,20,23H,1,3,8-9,11H2,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1 INCHIAUX=PZUXOYLBOBWAGH-HOTGVXAUSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302968 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302968 SCANS=15859 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016302970 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C10H16N2O5/c1-6(13)3-4-8(14)12-7(2)10(17)11-5-9(15)16/h7H,3-5H2,1-2H3,(H,11,17)(H,12,14)(H,15,16)/t7-/m0/s1 INCHIAUX=GKPBOUTXBHJFAY-ZETCQYMHSA-N PUBMED=AP_188.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302970 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302970 SCANS=15860 52.78244 914.75 56.179909 942.780029 70.065987 5850.75 86.097107 27233.019531 92.54747 2899.330078 102.055496 3991.389893 116.070976 12695.950195 125.070702 1269.339966 132.101974 2048.199951 135.760178 1186.23999 142.086517 11082.200195 153.06572 1757.640015 157.076035 1538.719971 171.076019 2521.52002 180.394791 1327.72998 185.070984 3025.610107 199.071259 2516.030029 222.571503 1331.420044 245.166061 2548.75 245.187744 1492.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302972 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-serine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)15-11(8(2)3)12(18)14-9(7-16)13(19)20/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/b6-5+/t9-,11-/m0/s1 INCHIAUX=YAPYTQOOOFYAGD-IYZHVSIOSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302972 SCANS=15861 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016302974 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302974 SCANS=15862 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302976 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-leucine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(15-12(18)9(5)17)13(19)16-11(8(3)4)14(20)21/h7-8,10-11H,6H2,1-5H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BNLBZQIXJXESPN-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302976 SCANS=15863 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302978 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-glutamate_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(14(22)23)16-13(21)9(4-5-11(19)20)15-10(18)6-8(3)17/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8?,9-,12-/m0/s1 INCHIAUX=DCXHHSKDVASBPC-XSSOSWMYSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302978 SCANS=15864 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016302980 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)17-11-15(20)18-13(16(21)22)10-12-7-5-4-6-8-12/h2,4-8,13H,1,3,9-11H2,(H,17,19)(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=KJSVTVJVHQOJLU-ZDUSSCGKSA-N PUBMED=AP_188.mzML:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302980 SCANS=15865 53.119289 1074.319946 58.38464 1099.72998 59.358299 1076.079956 62.015781 1114.209961 62.745941 1394.040039 72.829674 1292.02002 74.461632 1209.630005 75.758499 1258.26001 82.874527 1402.5 90.977333 2097.350098 118.064903 2185.560059 130.065247 12935.879883 132.080872 31850.259766 142.065155 4512.589844 143.072983 6091.100098 144.0811 5379.350098 146.06015 1365.77002 157.075821 2911.439941 158.083542 7058.160156 159.091675 39778.210938 160.075516 3522.469971 169.074539 1359.420044 170.060043 7251.359863 174.091476 4442.370117 185.070984 65317.621094 187.582291 1607.040039 188.069809 1883.01001 203.081543 15010.19043 216.101837 15659.080078 231.112671 122521.546875 259.108124 8798.900391 267.371277 1479.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016302982 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H24N4O5/c1-8(2)4-12(21)19-13(9(3)20)14(22)18-11(15(23)24)5-10-6-16-7-17-10/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,22)(H,19,21)(H,23,24)/t9-,11+,13+/m1/s1 INCHIAUX=PHWOPADBPGJPOR-CDMKHQONSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302982 SCANS=15866 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016302984 PEPMASS=245.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C10H16N2O5/c1-5(2)9(16)12-8(6(3)13)10(17)11-4-7(14)15/h6,8,13H,1,4H2,2-3H3,(H,11,17)(H,12,16)(H,14,15)/t6-,8+/m1/s1 INCHIAUX=UBICECIECBJDOH-SVRRBLITSA-N PUBMED=AP_188.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302984 SCANS=15867 52.78244 914.75 56.179909 942.780029 70.065987 5850.75 86.097107 27233.019531 92.54747 2899.330078 102.055496 3991.389893 116.070976 12695.950195 125.070702 1269.339966 132.101974 2048.199951 135.760178 1186.23999 142.086517 11082.200195 153.06572 1757.640015 157.076035 1538.719971 171.076019 2521.52002 180.394791 1327.72998 185.070984 3025.610107 199.071259 2516.030029 222.571503 1331.420044 245.166061 2548.75 245.187744 1492.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016302985 PEPMASS=332.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N3O5/c1-9(2)8-12(20)18-13(10(3)19)14(21)17-11(15(22)23)6-4-5-7-16/h9-11,13,19H,4-8,16H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,11+,13+/m1/s1 INCHIAUX=UFGNJOCFWZIODM-MDZLAQPJSA-N PUBMED=AP_188.mzML:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302985 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302985 SCANS=15868 55.87603 1239.890015 60.276272 1356.650024 70.066017 7939.279785 98.097214 4656.680176 103.069557 1354.98999 114.055611 1645.630005 142.086319 98820.890625 149.060638 2462.5 170.081192 19185.939453 195.11264 9245.400391 241.154465 23153.199219 269.150055 5911.379883 287.160126 11859.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016302987 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-tyrosine_L-serine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-13(9-11-5-7-12(21)8-6-11)16(23)19-14(10-20)17(24)25/h3-8,13-14,20-21H,2,9-10H2,1H3,(H,18,22)(H,19,23)(H,24,25)/b4-3+/t13-,14-/m0/s1 INCHIAUX=GXBJPEZHFIQLSU-NVFZZLLCSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302987 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302987 SCANS=15869 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016302989 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302989 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302989 SCANS=15870 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016302991 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-threonine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)7-11(19)16-12(8(2)3)14(20)17-13(10(5)18)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,12+,13+/m1/s1 INCHIAUX=UACPJXYWZQCVSB-CVLJWEAZSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302991 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302991 SCANS=15871 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016302993 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302993 SCANS=15872 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016302995 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O5/c1-7(2)6-10(14(20)21)15-13(19)11(8(3)4)16-12(18)9(5)17/h7-8,10-11H,6H2,1-5H3,(H,15,19)(H,16,18)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=QPUWJAYWLJZIIJ-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302995 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302995 SCANS=15873 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016302997 PEPMASS=332.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-lysine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)NCCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N3O5/c1-9(2)8-12(20)18-13(10(3)19)14(21)17-7-5-4-6-11(16)15(22)23/h9-11,13,19H,4-8,16H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t10-,11+,13+/m1/s1 INCHIAUX=NIYRRCVNPIKEFH-MDZLAQPJSA-N PUBMED=AP_188.mzML:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302997 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302997 SCANS=15874 55.87603 1239.890015 60.276272 1356.650024 70.066017 7939.279785 98.097214 4656.680176 103.069557 1354.98999 114.055611 1645.630005 142.086319 98820.890625 149.060638 2462.5 170.081192 19185.939453 195.11264 9245.400391 241.154465 23153.199219 269.150055 5911.379883 287.160126 11859.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016302999 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016302999 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016302999 SCANS=15875 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303001 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_glycine_L-threonine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H26N2O5/c1-3-4-5-6-7-8-11(18)15-9-12(19)16-13(10(2)17)14(20)21/h10,13,17H,3-9H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t10-,13+/m1/s1 INCHIAUX=JJJGZWGMAKZEJS-MFKMUULPSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303001 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303001 SCANS=15876 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303003 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303003 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303003 SCANS=15877 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016303006 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h4,9-10,12,17H,1,5-8H2,2-3H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=QZXBUBXJYWMORV-NHCYSSNCSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303006 SCANS=15878 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016303008 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303008 SCANS=15879 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303009 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-5-6-7-8-11(19)16-13(10(4)18)14(20)17-12(9(2)3)15(21)22/h9-10,12-13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10-,12+,13+/m1/s1 INCHIAUX=IDJTZGFVZBXRJY-WXHSDQCUSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303009 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303009 SCANS=15880 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303011 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-2-3-4-5-11(18)15-9(6-7-12(19)20)13(21)16-10(8-17)14(22)23/h9-10,17H,2-8H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t9-,10-/m0/s1 INCHIAUX=NHHIAJQNRIQNSK-UWVGGRQHSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303011 SCANS=15881 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016303014 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(19)16-9(13(20)21)5-6-11(18)15-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=WTOMYBVSZCVEQI-AGROOBSYSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303014 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303014 SCANS=15882 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016303016 PEPMASS=332.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-lysine_L-threonine (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H29N3O5/c1-9(2)8-12(20)17-11(6-4-5-7-16)14(21)18-13(10(3)19)15(22)23/h9-11,13,19H,4-8,16H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)/t10-,11+,13+/m1/s1 INCHIAUX=YZARIVNNDDZICV-MDZLAQPJSA-N PUBMED=AP_188.mzML:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303016 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303016 SCANS=15883 55.87603 1239.890015 60.276272 1356.650024 70.066017 7939.279785 98.097214 4656.680176 103.069557 1354.98999 114.055611 1645.630005 142.086319 98820.890625 149.060638 2462.5 170.081192 19185.939453 195.11264 9245.400391 241.154465 23153.199219 269.150055 5911.379883 287.160126 11859.049805 END IONS BEGIN IONS TITLE=CCMSLIB00016303018 PEPMASS=261.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_glycine_L-cysteine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NCC(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C10H16N2O4S/c1-3-6(2)9(14)11-4-8(13)12-7(5-17)10(15)16/h3,7,17H,4-5H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/b6-3+/t7-/m0/s1 INCHIAUX=RFRODWVWPHGXNN-ZAXDUSRUSA-N PUBMED=AP_188.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303018 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303018 SCANS=15884 56.050369 2407.909912 56.835541 1350.560059 63.285431 1175.73999 66.448578 995.159973 69.657463 1005.099976 84.045067 13122.730469 84.874489 1441.119995 84.884567 1021.599976 104.053177 7475.259766 122.060577 1829.469971 130.050919 1973.040039 133.031906 6801.660156 134.199005 1159.709961 140.061661 1335.52002 150.058411 16281.25 155.083496 1272.050049 167.081421 20417.619141 174.479355 1450.300049 211.001556 1460.160034 213.087204 14501.900391 217.042587 1339.209961 233.03804 4884.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016303020 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-12(2)16(20-15(21)9-10-25-3)17(22)19-14(18(23)24)11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=JZIXSVLNBFXGFL-HOCLYGCPSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303020 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303020 SCANS=15885 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016303022 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303022 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303022 SCANS=15886 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016303024 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-5-8(3)11(14(20)21)16-13(19)10(7-17)15-12(18)9(4)6-2/h6,8,10-11,17H,5,7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-6+/t8-,10-,11-/m0/s1 INCHIAUX=JQCVEAPZHGEZLZ-RZWNPSPWSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303024 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303024 SCANS=15887 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016303026 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36+,38-/m1/s1 INCHIAUX=ZXBDGIHUKOUKSQ-KAVYFVQBSA-N PUBMED=AP_188.mzML:scan:3808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303026 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303026 SCANS=15888 50.061001 1792.300049 72.045151 16485.640625 81.070374 2631.570068 92.438164 2379.570068 92.548401 3211.540039 94.761436 2016.290039 97.101677 2763.26001 114.091713 3353.459961 136.886597 2005.97998 142.122696 3880.649902 156.138641 2635.76001 308.294617 120153.226562 322.468903 2548.23999 339.991699 2210.209961 565.710022 2252.639893 643.895752 2512.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303027 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-methionine_L-threonine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O5S/c1-7(2)11(17)14-9(5-6-21-4)12(18)15-10(8(3)16)13(19)20/h8-10,16H,1,5-6H2,2-4H3,(H,14,17)(H,15,18)(H,19,20)/t8-,9+,10+/m1/s1 INCHIAUX=RALZIZWRVJPTQE-UTLUCORTSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303027 SCANS=15889 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016303029 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303029 SCANS=15890 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303031 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-7-10(4)13(19)17-12(9(3)6-2)14(20)16-11(8-18)15(21)22/h9-12,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10?,11+,12-/m1/s1 INCHIAUX=MMOKZSHADJNPOA-SGUBAKSOSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303031 SCANS=15891 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303034 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)19-14(9-20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/b10-3+/t13-,14+/m0/s1 INCHIAUX=RHOMKTQXGMAPDX-RACZDPBRSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303034 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303034 SCANS=15892 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016303036 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-leucine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-7(2)4-9(12(18)19)14-11(17)6-13-10(16)5-8(3)15/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8?,9-/m0/s1 INCHIAUX=OKBZKVHDVAJSGD-GKAPJAKFSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303036 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303036 SCANS=15893 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016303038 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_glycine_L-leucine (known isomers: 9; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CNC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-7(2)4-9(12(18)19)14-11(17)6-13-10(16)5-8(3)15/h7-9,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8?,9-/m0/s1 INCHIAUX=OKBZKVHDVAJSGD-GKAPJAKFSA-N PUBMED=AP_188.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303038 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303038 SCANS=15894 53.12759 1348.23999 60.96244 1141.73999 61.541328 1221.01001 63.677319 1213.150024 65.958214 1240.26001 69.070686 1688.839966 72.081581 4047.449951 77.779617 1283.170044 79.484032 1179.630005 86.092407 1028.319946 86.097069 29206.070312 104.797394 1354.079956 116.070976 49385.460938 132.101868 3107.929932 135.687149 1440.290039 139.864182 1317.959961 144.065842 6248.22998 163.725784 1744.359985 176.50679 1418.619995 201.122635 1427.290039 215.41803 1369.26001 223.642349 1259.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016303039 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)42-37(34-35(2)3)39(44)41-36(4)40(45)46/h35-37H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=SGXRMCACFYVAAC-BCRBLDSWSA-N PUBMED=AP_188.mzML:scan:3808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303039 SCANS=15895 50.061001 1792.300049 72.045151 16485.640625 81.070374 2631.570068 92.438164 2379.570068 92.548401 3211.540039 94.761436 2016.290039 97.101677 2763.26001 114.091713 3353.459961 136.886597 2005.97998 142.122696 3880.649902 156.138641 2635.76001 308.294617 120153.226562 322.468903 2548.23999 339.991699 2210.209961 565.710022 2252.639893 643.895752 2512.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303041 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_188.mzML:scan:3291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303041 SCANS=15896 55.05286 2203.949951 55.05518 35415.390625 57.070801 104949.34375 59.049858 7572.990234 64.34539 1418.23999 67.543251 1426.199951 73.707497 1503.790039 80.443512 1702.5 83.086227 53423.929688 89.060562 1795.469971 94.560852 1482.959961 98.98468 60015.191406 101.096619 105234.890625 116.070763 3393.689941 116.994766 4130.439941 125.000107 20732.679688 142.122574 11519.080078 143.010483 62538.839844 184.434067 1591.439941 196.166153 1600.699951 199.073044 295313.0 219.596573 1785.199951 225.089066 4270.169922 243.099274 10910.259766 262.636963 1846.150024 294.165771 2007.170044 299.161591 71673.359375 350.242218 1779.959961 399.250977 6652.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016303043 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_188.mzML:scan:3291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303043 SCANS=15897 55.05286 2203.949951 55.05518 35415.390625 57.070801 104949.34375 59.049858 7572.990234 64.34539 1418.23999 67.543251 1426.199951 73.707497 1503.790039 80.443512 1702.5 83.086227 53423.929688 89.060562 1795.469971 94.560852 1482.959961 98.98468 60015.191406 101.096619 105234.890625 116.070763 3393.689941 116.994766 4130.439941 125.000107 20732.679688 142.122574 11519.080078 143.010483 62538.839844 184.434067 1591.439941 196.166153 1600.699951 199.073044 295313.0 219.596573 1785.199951 225.089066 4270.169922 243.099274 10910.259766 262.636963 1846.150024 294.165771 2007.170044 299.161591 71673.359375 350.242218 1779.959961 399.250977 6652.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016303045 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-N PUBMED=AP_188.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303045 SCANS=15898 53.774521 1101.48999 56.05032 4140.990234 58.995831 1839.949951 76.02224 4936.240234 84.045036 43843.210938 91.258568 1526.119995 102.055267 4630.47998 112.075928 3135.550049 114.037842 1629.51001 116.942627 1360.819946 122.027428 11617.580078 128.034439 1526.949951 128.070816 45066.019531 130.050018 23166.679688 142.03212 24274.519531 148.04274 21966.820312 148.060425 5729.930176 156.065353 16227.320312 161.498993 1333.550049 170.026169 1860.890015 174.076111 29945.509766 176.038452 1976.550049 178.766861 1335.640015 183.164474 1442.689941 188.037476 21634.009766 202.07077 10014.669922 213.033096 5865.890137 215.046524 2486.330078 233.05954 1940.930054 241.063248 2136.75 245.483551 1708.420044 259.075439 2870.300049 282.122986 5985.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303047 PEPMASS=307.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-cysteine_L-threonine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5S/c1-6(2)4-9(16)13-8(5-20)11(17)14-10(7(3)15)12(18)19/h6-8,10,15,20H,4-5H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10+/m1/s1 INCHIAUX=RUKKNEVRQMSVOR-WEDXCCLWSA-N PUBMED=AP_188.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303047 SCANS=15899 50.35902 993.640015 54.219101 1237.170044 58.009399 1195.959961 58.995819 2685.340088 60.021679 1212.910034 68.656693 1259.880005 71.073563 1909.150024 72.081177 1659.569946 76.022247 9422.5 83.357323 1272.930054 86.097076 35755.03125 102.001244 2856.949951 102.055367 11049.280273 125.756447 1378.550049 127.057716 4089.0 132.101822 7234.399902 135.912018 1393.469971 141.106232 1647.790039 148.042725 40653.550781 158.117615 41619.5 190.951279 1551.969971 216.10585 2507.090088 241.401657 1353.0 256.073364 1552.72998 261.12674 5950.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303049 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10-/m0/s1 INCHIAUX=CYVRFMWBVLNUTE-AWAZDUCLSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303049 SCANS=15900 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016303051 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303051 SCANS=15901 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303053 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12-,13-/m0/s1 INCHIAUX=XXPVSXUOHXNJHT-YDXFQIAOSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303053 SCANS=15902 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303055 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303055 SCANS=15903 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303057 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)6-11(18)16-12(8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9?,10-,12-/m0/s1 INCHIAUX=XVCNBSJQAWYSQC-CIZBPJNJSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303057 SCANS=15904 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303059 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_D-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10+/m1/s1 INCHIAUX=UAMVYLSMLKZPDR-ZJUUUORDSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303059 SCANS=15905 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016303061 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303061 SCANS=15906 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303063 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-5-10(4)7-13(19)16-12(8-18)14(20)17-11(15(21)22)6-9(2)3/h9-12,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=MPVHUQJQBXPBBK-GLXQMMQGSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303063 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303063 SCANS=15907 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303065 PEPMASS=303.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_188.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303065 SCANS=15908 51.572929 1024.030029 54.29668 1155.660034 58.065941 2407.27002 63.842171 1153.22998 66.143883 1588.170044 69.222862 1150.530029 71.615334 1242.099976 72.081612 9231.570312 86.097221 7390.319824 92.553482 1481.410034 102.049026 2670.129883 102.055443 39504.960938 102.668457 1452.849976 114.128036 4350.160156 144.102219 2218.47998 158.117584 173679.8125 186.112427 11427.639648 190.080719 1443.939941 211.144257 2155.090088 257.184326 2036.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303067 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O5/c1-4-5-6-7-11(18)16-12(9(2)3)13(19)15-10(8-17)14(20)21/h9-10,12,17H,4-8H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)/t10-,12-/m0/s1 INCHIAUX=KCRGPQLWHAHUFQ-JQWIXIFHSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303067 SCANS=15909 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303069 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-serine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-3-11(2)15(21)18-13(9-12-7-5-4-6-8-12)16(22)19-14(10-20)17(23)24/h3-8,13-14,20H,9-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/b11-3+/t13-,14-/m0/s1 INCHIAUX=HBXXMZIJGRKNHV-RGUNJIMZSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303069 SCANS=15910 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016303071 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303071 SCANS=15911 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016303074 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-9(4)12(18)15-10(6-8(2)3)13(19)16-11(7-17)14(20)21/h5,8,10-11,17H,6-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/b9-5+/t10-,11-/m0/s1 INCHIAUX=SKUFHOMHWCQVOP-VREQRIBMSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303074 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303074 SCANS=15912 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016303076 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-histidine_L-threonine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H24N4O5/c1-8(2)4-12(21)18-11(5-10-6-16-7-17-10)14(22)19-13(9(3)20)15(23)24/h6-9,11,13,20H,4-5H2,1-3H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9-,11+,13+/m1/s1 INCHIAUX=YBPSZASSACCTHY-CDMKHQONSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303076 SCANS=15913 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016303077 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(19)15-9(13(20)21)6-10(18)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,19)(H,16,18)(H,20,21)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=QOUVXJOWKDOIDB-VDXOJMHISA-N PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303077 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303077 SCANS=15914 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016303079 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-12(8-20)14(22)19-11(15(23)24)6-10-7-16-9-17-10/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12+/m0/s1 INCHIAUX=ZJSSUSSRYHJNNP-NWDGAFQWSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303079 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303079 SCANS=15915 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016303081 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-2-3-4-5-13(21)18-12(8-20)14(22)19-11(15(23)24)6-10-7-16-9-17-10/h7,9,11-12,20H,2-6,8H2,1H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t11-,12-/m0/s1 INCHIAUX=ZJSSUSSRYHJNNP-RYUDHWBXSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303081 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303081 SCANS=15916 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016303083 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303083 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303083 SCANS=15917 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303085 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-9(4)13(16-11(19)7-10(5)18)14(20)17-12(8(2)3)15(21)22/h8-10,12-13,18H,6-7H2,1-5H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10?,12+,13-/m1/s1 INCHIAUX=XXPVSXUOHXNJHT-HHPMFDKESA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303085 SCANS=15918 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303087 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-aspartic acid_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-5-7(2)12(20)15-9(6-10(18)19)13(21)16-11(8(3)17)14(22)23/h7-9,11,17H,4-6H2,1-3H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t7?,8-,9+,11+/m1/s1 INCHIAUX=NBFKJSIICSSBFQ-VDXOJMHISA-N PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303087 SCANS=15919 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016303089 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303089 SCANS=15920 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303091 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-leucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C15H28N2O5/c1-8(2)6-11(15(21)22)16-14(20)13(10(5)18)17-12(19)7-9(3)4/h8-11,13,18H,6-7H2,1-5H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13+/m1/s1 INCHIAUX=MGJUFYBHFVRJHR-MDZLAQPJSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303091 SCANS=15921 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303093 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-3-10(2)15(22)19-14(9-20)16(23)18-13(17(24)25)8-11-4-6-12(21)7-5-11/h3-7,13-14,20-21H,8-9H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/b10-3+/t13-,14-/m0/s1 INCHIAUX=RHOMKTQXGMAPDX-POIIIUBBSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303093 SCANS=15922 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016303095 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_glycine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)14-11(8(2)15)12(19)13-7-10(17)18/h8,11,15H,3-7H2,1-2H3,(H,13,19)(H,14,16)(H,17,18)/t8-,11+/m1/s1 INCHIAUX=XDAXXAKPABPKCD-KCJUWKMLSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303095 SCANS=15923 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016303097 PEPMASS=477.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-valine_L-valine (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H48N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h10-11,13-14,16-17,22-23,25-26H,6-9,12,15,18-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b11-10-,14-13-,17-16-/t25-,26-/m0/s1 INCHIAUX=JOPVUOAGQPUTDH-MMGZDSEESA-N PUBMED=AP_188.mzML:scan:3316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303097 SCANS=15924 53.208752 1509.890015 53.627239 1497.829956 62.341309 1495.97998 72.04538 5684.040039 93.070793 2315.929932 95.086372 2496.030029 101.10218 1679.380005 105.070343 2391.889893 106.9795 1716.560059 107.086029 2709.600098 128.107285 11617.5 131.085815 2113.75 133.101059 2362.939941 133.826279 1704.930054 145.101318 3822.939941 159.117218 3918.060059 161.133148 2674.47998 177.128265 2676.070068 182.156616 2130.899902 199.1483 2721.080078 213.164322 3809.72998 283.942047 1722.939941 304.115326 1820.300049 319.400848 1766.849976 337.251099 4277.649902 339.355255 2077.51001 345.195953 1870.98999 382.31134 7678.399902 400.320923 116008.703125 406.412262 2021.26001 460.342712 17780.580078 477.358612 3362.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016303099 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-11(20)8-9-15(21)18-12(2)16(22)19-14(17(23)24)10-13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)/t12-,14-/m0/s1 INCHIAUX=RIUMDQHEGILAFO-JSGCOSHPSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303099 SCANS=15925 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016303101 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=XVHVCKXUWMOGEA-UWVGGRQHSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303101 SCANS=15926 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016303103 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-alanine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H18N2O4/c1-5-6-9(15)14-10(7(2)3)11(16)13-8(4)12(17)18/h7-8,10H,1-4H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=TXHUXRJHRJHPFI-WPRPVWTQSA-N PUBMED=AP_188.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303103 SCANS=15927 50.405891 941.22998 59.706299 1172.420044 60.142799 1068.839966 64.314751 1171.949951 66.903397 988.539978 71.320389 1076.22998 71.957542 1099.050049 76.449722 1350.390015 77.380493 1291.349976 83.634354 1655.829956 88.749832 1176.069946 95.094009 1129.699951 100.782997 1174.890015 103.054764 3085.129883 103.06321 1187.349976 119.073051 1996.98999 120.08107 42793.980469 131.085159 1464.27002 135.093079 1559.680054 146.060135 5775.52002 148.112061 17188.339844 164.070877 5230.950195 192.101944 76530.226562 196.328247 1219.619995 214.217163 2107.719971 238.108063 2978.52002 272.667847 1315.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016303105 PEPMASS=341.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-serine_L-histidine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-3-9(2)4-13(21)18-12(7-20)14(22)19-11(15(23)24)5-10-6-16-8-17-10/h6,8-9,11-12,20H,3-5,7H2,1-2H3,(H,16,17)(H,18,21)(H,19,22)(H,23,24)/t9?,11-,12+/m0/s1 INCHIAUX=VCOSUBXSEUOXQS-CLGJWYQZSA-N PUBMED=AP_188.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303105 SCANS=15928 54.908501 1147.050049 56.961571 1117.060059 57.651211 1177.369995 58.066002 1575.420044 60.5858 1377.060059 62.74947 1224.280029 74.006668 25240.230469 74.90416 1284.839966 74.990417 1430.050049 90.055611 5375.569824 92.016937 5562.029785 100.287216 1545.949951 102.001457 11562.709961 102.055481 5674.390137 110.071716 58800.648438 117.617828 1746.72998 117.996063 3113.620117 120.011543 5545.77002 120.995667 2360.610107 122.027763 2141.320068 131.993988 5766.830078 132.011581 2805.810059 136.0504 3699.889893 146.02713 36711.839844 148.006424 59090.691406 148.042557 4693.140137 150.022034 2608.719971 153.103882 1681.27002 156.06395 3411.360107 156.076889 64684.121094 158.117706 14801.929688 164.001266 11178.490234 164.037445 2951.459961 169.895065 1579.47998 177.998978 25960.550781 182.092606 2565.76001 192.032578 24417.359375 194.04892 4637.649902 205.994308 3472.909912 223.020554 6023.689941 263.632751 1564.449951 267.045319 2117.689941 295.04129 2690.179932 295.177521 5459.27002 341.183197 14924.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016303107 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303107 SCANS=15929 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016303109 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-8(2)7-11(14(20)21)16-13(19)10(4)15-12(18)6-5-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=LWKJJZJXTZBZKZ-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303109 SCANS=15930 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016303111 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_188.mzML:scan:3291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303111 SCANS=15931 55.05286 2203.949951 55.05518 35415.390625 57.070801 104949.34375 59.049858 7572.990234 64.34539 1418.23999 67.543251 1426.199951 73.707497 1503.790039 80.443512 1702.5 83.086227 53423.929688 89.060562 1795.469971 94.560852 1482.959961 98.98468 60015.191406 101.096619 105234.890625 116.070763 3393.689941 116.994766 4130.439941 125.000107 20732.679688 142.122574 11519.080078 143.010483 62538.839844 184.434067 1591.439941 196.166153 1600.699951 199.073044 295313.0 219.596573 1785.199951 225.089066 4270.169922 243.099274 10910.259766 262.636963 1846.150024 294.165771 2007.170044 299.161591 71673.359375 350.242218 1779.959961 399.250977 6652.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016303113 PEPMASS=335.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-phenylalanine_L-alanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H26N2O4/c1-4-8-12(2)16(21)20-15(11-14-9-6-5-7-10-14)17(22)19-13(3)18(23)24/h5-7,9-10,12-13,15H,4,8,11H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,15-/m0/s1 INCHIAUX=YBCWVEIKKHWVGL-MHEXWIEDSA-N PUBMED=AP_188.mzML:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303113 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303113 SCANS=15932 59.08754 1313.150024 78.072403 1380.790039 80.069206 1455.97998 92.548439 1860.949951 106.065941 1704.910034 118.065033 1481.199951 142.065445 6138.299805 143.072754 7327.02002 144.080902 20776.869141 146.060059 1855.040039 156.080795 19996.150391 158.096542 1750.349976 184.075638 3562.360107 186.075027 1797.920044 186.091461 3492.48999 216.101929 57610.339844 218.117218 8128.930176 232.116211 6666.25 261.159698 110666.421875 289.154724 33568.878906 335.196289 88719.96875 335.237305 3259.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016303115 PEPMASS=367.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_D-serine_L-tyrosine (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(21)2-7-15(23)18-14(9-20)16(24)19-13(17(25)26)8-11-3-5-12(22)6-4-11/h3-6,13-14,20,22H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,25,26)/t13-,14+/m0/s1 INCHIAUX=VSCTWAIWTHLCPE-UONOGXRCSA-N PUBMED=AP_188.mzML:scan:910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303115 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303115 SCANS=15933 78.735336 1330.719971 82.06604 1538.609985 84.04509 4855.140137 90.976791 1494.869995 92.553711 1782.630005 101.446518 1294.900024 101.840401 1509.199951 102.055443 1957.25 103.054733 6830.22998 105.070343 2571.639893 106.889488 1601.869995 119.073189 6413.290039 120.081093 92748.796875 128.070755 4975.290039 130.049957 4567.689941 131.085632 5116.970215 146.06012 14396.950195 148.060623 7199.850098 148.112137 32501.599609 156.066696 1715.880005 164.070419 5217.640137 174.07608 6151.779785 192.101913 135638.4375 220.097214 1601.22998 259.77417 1668.189941 346.650909 1765.390015 END IONS BEGIN IONS TITLE=CCMSLIB00016303117 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_glycine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C16H20N2O4/c1-3-11(2)15(21)18-13(16(22)17-10-14(19)20)9-12-7-5-4-6-8-12/h3-8,13H,9-10H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)/b11-3+/t13-/m0/s1 INCHIAUX=MUPHGNVXFWPXAO-TWXILYBASA-N PUBMED=AP_188.mzML:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303117 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303117 SCANS=15934 53.119289 1074.319946 58.38464 1099.72998 59.358299 1076.079956 62.015781 1114.209961 62.745941 1394.040039 72.829674 1292.02002 74.461632 1209.630005 75.758499 1258.26001 82.874527 1402.5 90.977333 2097.350098 118.064903 2185.560059 130.065247 12935.879883 132.080872 31850.259766 142.065155 4512.589844 143.072983 6091.100098 144.0811 5379.350098 146.06015 1365.77002 157.075821 2911.439941 158.083542 7058.160156 159.091675 39778.210938 160.075516 3522.469971 169.074539 1359.420044 170.060043 7251.359863 174.091476 4442.370117 185.070984 65317.621094 187.582291 1607.040039 188.069809 1883.01001 203.081543 15010.19043 216.101837 15659.080078 231.112671 122521.546875 259.108124 8798.900391 267.371277 1479.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016303119 PEPMASS=256.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_glycine_L-asparagine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)O INCHI=InChI=1S/C10H13N3O5/c1-2-3-8(15)12-5-9(16)13-6(10(17)18)4-7(11)14/h6H,4-5H2,1H3,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t6-/m0/s1 INCHIAUX=IRWCIAMSQDTLFL-LURJTMIESA-N PUBMED=AP_188.mzML:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303119 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303119 SCANS=15935 53.11124 1232.040039 53.29998 1115.609985 56.930618 1240.119995 70.480263 1213.030029 74.060463 1491.420044 79.609016 1218.619995 81.353233 1187.410034 83.061234 1941.930054 89.060226 5592.919922 90.519821 1180.959961 93.044579 1622.130005 95.060921 2349.909912 109.064011 3185.179932 110.071693 24950.779297 113.896362 1294.719971 116.024361 1245.47998 133.085861 4767.470215 136.040253 1728.910034 136.050659 35972.691406 145.989594 2060.449951 154.06105 4463.27002 173.98497 2229.679932 182.056473 3883.409912 182.092499 79000.507812 183.095535 1588.650024 188.001328 1590.640015 191.995377 2374.149902 210.087204 4430.569824 228.09787 13554.5 232.999588 2000.439941 238.082199 7894.049805 239.148605 3804.040039 256.092987 15005.419922 256.263763 4885.220215 259.49292 1124.839966 END IONS BEGIN IONS TITLE=CCMSLIB00016303122 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-methionine_L-alanine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-8(16)4-5-11(17)15-10(6-7-21-3)12(18)14-9(2)13(19)20/h9-10H,4-7H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=RXAYUNVPODXIGI-UWVGGRQHSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303122 SCANS=15936 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016303123 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_glycine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-7(2)4-9(12(19)13-6-11(17)18)14-10(16)5-8(3)15/h7-9,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=MFGLEFJCIKTDGW-GKAPJAKFSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303123 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303123 SCANS=15937 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016303125 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_glycine (known isomers: 9; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-7(2)4-9(12(19)13-6-11(17)18)14-10(16)5-8(3)15/h7-9,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=MFGLEFJCIKTDGW-GKAPJAKFSA-N PUBMED=AP_188.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303125 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303125 SCANS=15938 53.12759 1348.23999 60.96244 1141.73999 61.541328 1221.01001 63.677319 1213.150024 65.958214 1240.26001 69.070686 1688.839966 72.081581 4047.449951 77.779617 1283.170044 79.484032 1179.630005 86.092407 1028.319946 86.097069 29206.070312 104.797394 1354.079956 116.070976 49385.460938 132.101868 3107.929932 135.687149 1440.290039 139.864182 1317.959961 144.065842 6248.22998 163.725784 1744.359985 176.50679 1418.619995 201.122635 1427.290039 215.41803 1369.26001 223.642349 1259.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016303127 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-glutamate (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C13H22N2O7/c1-7(2)5-10(17)14-9(6-16)12(20)15-8(13(21)22)3-4-11(18)19/h7-9,16H,3-6H2,1-2H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-2/t8-,9+/m0/s1 INCHIAUX=YIVCFCJSSQXDDW-DTWKUNHWSA-L PUBMED=AP_188.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303127 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303127 SCANS=15939 58.42894 1143.97998 61.5247 1193.540039 66.091988 1344.099976 73.577629 1388.26001 82.065613 2044.060059 84.081482 6204.459961 111.09211 10123.230469 112.076286 2051.560059 117.553009 1221.040039 128.070587 7907.919922 137.070663 1611.949951 138.376648 1355.180054 139.122589 3287.659912 155.081207 17122.050781 156.102112 19025.359375 181.060745 1603.900024 183.112869 41112.21875 195.410156 1348.150024 199.071686 4081.98999 201.122604 1626.859985 220.196823 1341.540039 227.10257 13554.209961 233.76091 1678.579956 255.133789 32798.179688 258.788452 1452.650024 317.110413 1810.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016303129 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-methionine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-10(8-16)12(18)15-9(13(19)20)6-7-21-2/h3,9-10,16H,1,4-8H2,2H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=ZFNYITKCPVNJGE-UWVGGRQHSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303129 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303129 SCANS=15940 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016303131 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303131 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303131 SCANS=15941 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303133 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-4-6-7-8-12(19)17-13(10(3)5-2)14(20)16-11(9-18)15(21)22/h10-11,13,18H,4-9H2,1-3H3,(H,16,20)(H,17,19)(H,21,22)/t10-,11+,13-/m1/s1 INCHIAUX=WBFUHHZWHDVSRV-NTZNESFSSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303133 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303133 SCANS=15942 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303136 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303136 SCANS=15943 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303138 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11+,13-/m1/s1 INCHIAUX=VNWPJJAIAZRRCF-JAUFEGHXSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303138 SCANS=15944 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303139 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-glutamate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-7(2)6-10(18)15-9(4-5-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t8-,9+,12+/m1/s1 INCHIAUX=NNEKMVQMHQBABC-PTRXPTGYSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303139 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303139 SCANS=15945 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016303141 PEPMASS=491.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-valine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C29H50N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(32)30-26(23(3)4)28(33)31-27(29(34)35)24(5)7-2/h11-12,14-15,17-18,23-24,26-27H,6-10,13,16,19-22H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/b12-11-,15-14-,18-17-/t24-,26-,27-/m0/s1 INCHIAUX=CUURCOMQEJXGMQ-KHGSZNELSA-N PUBMED=AP_188.mzML:scan:3298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303141 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303141 SCANS=15946 50.322441 1405.040039 61.37286 1733.939941 67.055237 1787.540039 67.773979 1497.880005 72.045128 12642.429688 76.677658 1894.079956 79.055252 2379.030029 80.002182 1976.27002 81.070839 4667.810059 82.599693 1620.790039 83.086288 2221.179932 93.070427 5257.5 95.086258 7177.200195 102.128166 2225.780029 103.00486 2146.600098 105.070503 6829.640137 107.085968 6061.759766 109.065086 2229.830078 109.101837 3101.030029 117.070671 4014.600098 119.085899 5718.580078 121.101601 4954.859863 123.080917 2806.070068 128.107254 35038.929688 131.085876 4465.560059 133.101517 8469.089844 135.080353 3155.689941 135.117264 4380.660156 136.708694 1724.959961 142.122787 3502.820068 143.085526 5879.899902 145.101181 10448.370117 147.080978 2433.73999 147.116837 9538.879883 149.133118 2718.570068 154.122223 2216.48999 157.101654 2386.110107 159.116867 14068.839844 161.13298 11654.469727 163.11145 1940.189941 165.12767 2209.439941 168.138641 4557.759766 170.153839 2372.290039 171.116791 5276.310059 173.132767 7165.149902 175.112137 3974.050049 175.148499 2748.47998 177.12822 3481.090088 179.214737 2120.550049 182.154053 2494.209961 185.132629 4625.879883 187.148727 2225.280029 189.127594 3740.22998 191.142715 4667.609863 197.133362 3047.540039 199.148529 12823.639648 201.163818 2942.709961 208.169815 5020.490234 211.149033 2384.439941 213.164093 8677.900391 215.179108 2780.409912 217.159485 2859.169922 220.167496 2564.899902 222.18573 5377.0 223.148575 3391.620117 227.143906 3052.939941 229.158676 2433.659912 234.185593 2200.530029 236.201462 3418.22998 241.158768 3340.850098 272.384827 2322.969971 277.197906 2130.649902 278.249084 3777.679932 295.243103 4197.370117 319.242432 6706.680176 337.252899 17561.539062 355.26236 5695.120117 357.444153 2312.77002 382.310699 29824.099609 400.321106 381309.78125 441.347504 2529.709961 446.326599 181484.046875 471.824585 2140.560059 487.36377 2590.909912 491.367798 2282.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016303143 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14,20H,1,3,9-11H2,(H,18,21)(H,19,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=VTVXCKZAFIPLIF-KBPBESRZSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303143 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303143 SCANS=15947 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016303145 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-methionine_L-serine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c1-3-4-5-11(17)14-9(6-7-21-2)12(18)15-10(8-16)13(19)20/h4-5,9-10,16H,3,6-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b5-4+/t9-,10+/m1/s1 INCHIAUX=CYVRFMWBVLNUTE-CFUOYWMPSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303145 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303145 SCANS=15948 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016303148 PEPMASS=374.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-tryptophan (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H23N3O5/c1-3-11(2)17(24)22-16(10-23)18(25)21-15(19(26)27)8-12-9-20-14-7-5-4-6-13(12)14/h3-7,9,15-16,20,23H,8,10H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)/b11-3+/t15-,16-/m0/s1 INCHIAUX=NQSNWSPVNTXURQ-QBZZVYAZSA-N PUBMED=AP_188.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303148 SCANS=15949 51.26836 1170.810059 52.090889 1270.51001 57.368591 1373.099976 58.23288 1491.579956 70.065933 7042.77002 70.712883 1388.109985 98.096619 4447.290039 114.055321 2086.360107 125.493492 1475.5 126.024788 1457.449951 130.065277 4733.5 142.08638 63743.589844 170.081299 1673.52002 185.071625 2827.669922 282.122711 4488.149902 310.155609 2772.23999 328.164948 5327.919922 337.740967 1689.719971 386.571228 1596.5 END IONS BEGIN IONS TITLE=CCMSLIB00016303150 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_glycine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(19)13-6-10(17)18)14-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7-,8?,11-/m0/s1 INCHIAUX=JIXHOAUQLHQARF-OIWJFHFHSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303150 SCANS=15950 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016303152 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_glycine (known isomers: 9; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)NCC(=O)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)11(12(19)13-6-10(17)18)14-9(16)5-8(3)15/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7-,8?,11-/m0/s1 INCHIAUX=JIXHOAUQLHQARF-OIWJFHFHSA-N PUBMED=AP_188.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303152 SCANS=15951 53.12759 1348.23999 60.96244 1141.73999 61.541328 1221.01001 63.677319 1213.150024 65.958214 1240.26001 69.070686 1688.839966 72.081581 4047.449951 77.779617 1283.170044 79.484032 1179.630005 86.092407 1028.319946 86.097069 29206.070312 104.797394 1354.079956 116.070976 49385.460938 132.101868 3107.929932 135.687149 1440.290039 139.864182 1317.959961 144.065842 6248.22998 163.725784 1744.359985 176.50679 1418.619995 201.122635 1427.290039 215.41803 1369.26001 223.642349 1259.48999 END IONS BEGIN IONS TITLE=CCMSLIB00016303154 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartic acid_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(10(16)17)4-9(15)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1 INCHIAUX=LSLHDJOHGHJZHF-BQBZGAKWSA-N PUBMED=AP_188.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303154 SCANS=15952 53.774521 1101.48999 56.05032 4140.990234 58.995831 1839.949951 76.02224 4936.240234 84.045036 43843.210938 91.258568 1526.119995 102.055267 4630.47998 112.075928 3135.550049 114.037842 1629.51001 116.942627 1360.819946 122.027428 11617.580078 128.034439 1526.949951 128.070816 45066.019531 130.050018 23166.679688 142.03212 24274.519531 148.04274 21966.820312 148.060425 5729.930176 156.065353 16227.320312 161.498993 1333.550049 170.026169 1860.890015 174.076111 29945.509766 176.038452 1976.550049 178.766861 1335.640015 183.164474 1442.689941 188.037476 21634.009766 202.07077 10014.669922 213.033096 5865.890137 215.046524 2486.330078 233.05954 1940.930054 241.063248 2136.75 245.483551 1708.420044 259.075439 2870.300049 282.122986 5985.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303156 PEPMASS=351.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C INCHI=InChI=1S/C18H26N2O5/c1-11(2)16(20-15(22)9-12(3)21)17(23)19-14(18(24)25)10-13-7-5-4-6-8-13/h4-8,11-12,14,16,21H,9-10H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t12?,14-,16-/m0/s1 INCHIAUX=HCENRDLBZKJFGJ-DBQWNMKUSA-N PUBMED=AP_188.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303156 SCANS=15953 53.183899 1348.599976 58.06596 2941.01001 72.081451 2330.699951 86.096931 6777.299805 90.137848 1448.430054 96.132301 1279.27002 98.034569 1716.699951 102.048988 2469.52002 102.055496 31735.769531 114.127831 3352.610107 120.081062 29737.960938 130.086594 2670.419922 148.112518 2248.889893 158.117599 126594.632812 166.086243 5809.919922 186.112015 3196.370117 192.102432 11007.709961 205.385345 1663.180054 206.320953 1468.560059 210.067307 1375.920044 230.896591 1605.23999 266.370972 1508.800049 268.034576 1795.25 269.422028 1654.469971 274.886627 1766.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016303158 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-valine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(12(17)18)14-11(16)8(3)13-9(15)5-6-19-4/h7-8,10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=DNEPIUPIRIVNQN-WPRPVWTQSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303158 SCANS=15954 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016303160 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303160 SCANS=15955 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303162 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-serine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)16-11(8-18)14(20)17-13(15(21)22)10(4)6-2/h9-11,13,18H,5-8H2,1-4H3,(H,16,19)(H,17,20)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=DQCRCOSXVZWNSV-KSSGMAKTSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303162 SCANS=15956 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303163 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-aspartate_L-threonine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H24N2O7/c1-4-7(2)5-10(18)15-9(6-11(19)20)13(21)16-12(8(3)17)14(22)23/h7-9,12,17H,4-6H2,1-3H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)/p-1/t7?,8-,9+,12+/m1/s1 INCHIAUX=SPDWKSMUFKRETE-CDLSRNGISA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303163 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303163 SCANS=15957 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016303165 PEPMASS=335.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-phenylalanine (known isomers: 14; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-2-3-9-15(21)18-14(11-20)16(22)19-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14,20H,2,10-11H2,1H3,(H,18,21)(H,19,22)(H,23,24)/b9-3+/t13-,14+/m0/s1 INCHIAUX=AEQMKTUUFXILMJ-CTVYXODSSA-N PUBMED=AP_188.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303165 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303165 SCANS=15958 52.256439 1182.949951 70.062332 2495.860107 70.065941 35096.75 84.683006 1280.209961 91.988297 1925.359985 92.547096 6329.97998 93.470886 1392.319946 98.096947 21837.0 102.584229 1685.089966 103.054779 1718.780029 114.055397 13751.589844 116.070923 19515.359375 118.220306 1498.199951 119.073372 1642.72998 120.081108 24760.859375 142.086365 283290.25 145.854156 1422.48999 146.060013 14603.129883 148.112091 6831.939941 170.081192 22301.490234 192.101868 29663.570312 199.574188 1483.569946 215.117935 11980.469727 227.888672 1446.670044 243.112808 23068.929688 271.108002 2765.23999 289.154602 6502.52002 356.436432 1601.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016303167 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-leucine_glycine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C12H18N2O4/c1-4-5-10(15)14-9(6-8(2)3)12(18)13-7-11(16)17/h8-9H,6-7H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1 INCHIAUX=KEQPPPUUDCTANT-VIFPVBQESA-N PUBMED=AP_188.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303167 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303167 SCANS=15959 50.405891 941.22998 59.706299 1172.420044 60.142799 1068.839966 64.314751 1171.949951 66.903397 988.539978 71.320389 1076.22998 71.957542 1099.050049 76.449722 1350.390015 77.380493 1291.349976 83.634354 1655.829956 88.749832 1176.069946 95.094009 1129.699951 100.782997 1174.890015 103.054764 3085.129883 103.06321 1187.349976 119.073051 1996.98999 120.08107 42793.980469 131.085159 1464.27002 135.093079 1559.680054 146.060135 5775.52002 148.112061 17188.339844 164.070877 5230.950195 192.101944 76530.226562 196.328247 1219.619995 214.217163 2107.719971 238.108063 2978.52002 272.667847 1315.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016303169 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-10(20)3-8-15(22)18-11(2)16(23)19-14(17(24)25)9-12-4-6-13(21)7-5-12/h4-7,11,14,21H,3,8-9H2,1-2H3,(H,18,22)(H,19,23)(H,24,25)/t11-,14-/m0/s1 INCHIAUX=ZSVVDSAXOCBSDL-FZMZJTMJSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303169 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303169 SCANS=15960 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016303171 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303171 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303171 SCANS=15961 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016303173 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-isoleucine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCC(C)=O)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-5-8(2)12(13(19)15-10(4)14(20)21)16-11(18)7-6-9(3)17/h8,10,12H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t8-,10-,12-/m0/s1 INCHIAUX=OEXIFWSPMHEJBZ-PEXQALLHSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303173 SCANS=15962 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016303175 PEPMASS=255.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_glycine_L-isoleucine (known isomers: 6; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C12H18N2O4/c1-4-6-9(15)13-7-10(16)14-11(12(17)18)8(3)5-2/h8,11H,5,7H2,1-3H3,(H,13,15)(H,14,16)(H,17,18)/t8-,11-/m0/s1 INCHIAUX=NICLQQULHDRXPS-KWQFWETISA-N PUBMED=AP_188.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303175 SCANS=15963 50.405891 941.22998 59.706299 1172.420044 60.142799 1068.839966 64.314751 1171.949951 66.903397 988.539978 71.320389 1076.22998 71.957542 1099.050049 76.449722 1350.390015 77.380493 1291.349976 83.634354 1655.829956 88.749832 1176.069946 95.094009 1129.699951 100.782997 1174.890015 103.054764 3085.129883 103.06321 1187.349976 119.073051 1996.98999 120.08107 42793.980469 131.085159 1464.27002 135.093079 1559.680054 146.060135 5775.52002 148.112061 17188.339844 164.070877 5230.950195 192.101944 76530.226562 196.328247 1219.619995 214.217163 2107.719971 238.108063 2978.52002 272.667847 1315.689941 END IONS BEGIN IONS TITLE=CCMSLIB00016303177 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-tyrosine_L-alanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)19-14(16(22)18-11(3)17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=RSMZCWSOPGXLOZ-FZMZJTMJSA-N PUBMED=AP_188.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303177 SCANS=15964 61.596088 1235.459961 64.88485 1486.050049 72.081512 10342.44043 93.070213 1868.560059 97.657784 1574.52002 103.054672 5950.629883 105.070374 2880.26001 119.073196 6251.140137 120.081047 95095.601562 125.452019 1397.26001 131.085724 4090.780029 144.101334 2317.149902 146.060181 13373.299805 148.112122 30083.279297 152.491699 1563.51001 164.070465 5321.47998 186.473419 1606.369995 192.101898 148917.9375 220.09761 5460.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016303180 PEPMASS=291.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=VHZUELOBSSGTQO-WPRPVWTQSA-N PUBMED=AP_188.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303180 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303180 SCANS=15965 54.40379 1005.890015 68.226173 1356.650024 68.733543 1419.060059 79.417664 1184.449951 82.034264 1312.23999 82.065811 2530.76001 84.045464 1673.319946 84.076721 2227.860107 84.081467 31039.050781 98.060822 1991.160034 100.076202 7005.27002 107.722893 1401.849976 112.112442 4768.040039 113.799583 1431.27002 114.591988 1249.329956 118.065247 1482.459961 127.0868 11125.259766 128.070831 38761.640625 130.065445 6989.810059 132.081009 3929.669922 137.882446 1446.640015 144.081055 3067.620117 146.060287 13688.910156 153.065857 6180.790039 156.101959 104649.84375 159.09169 26782.439453 161.059494 1829.48999 170.060272 4007.379883 188.070663 27048.480469 199.108307 6531.5 205.097046 5668.790039 213.101669 2499.050049 243.165192 1453.199951 245.130096 17374.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016303182 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303182 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303182 SCANS=15966 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303184 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-valine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(16-11(18)7-8-22-5)14(19)17-12(9(2)3)15(20)21/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12+,13-/m1/s1 INCHIAUX=DCUMVSRQZJBSCX-KGYLQXTDSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303184 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303184 SCANS=15967 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303185 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-isoleucine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](CO)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(14(20)21)16-13(19)10(7-17)15-11(18)6-8(2)3/h8-10,12,17H,5-7H2,1-4H3,(H,15,18)(H,16,19)(H,20,21)/t9-,10+,12-/m0/s1 INCHIAUX=LKPGQDSBAFKFOC-UMNHJUIQSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303185 SCANS=15968 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303188 PEPMASS=351.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-tyrosine (known isomers: 14; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H22N2O6/c1-2-3-4-15(22)18-14(10-20)16(23)19-13(17(24)25)9-11-5-7-12(21)8-6-11/h2,5-8,13-14,20-21H,1,3-4,9-10H2,(H,18,22)(H,19,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=LHZOEEZGQCPVFP-KBPBESRZSA-N PUBMED=AP_188.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303188 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303188 SCANS=15969 54.925732 1525.719971 64.930382 1389.589966 65.039307 3036.100098 70.246292 1497.449951 89.038979 19375.949219 92.050171 6239.799805 95.049721 4870.02002 116.049896 30206.890625 118.065323 20227.490234 119.346443 1775.550049 131.036758 6494.209961 132.044785 6932.830078 134.060349 24376.75 140.394272 1654.329956 144.044495 301504.0625 149.047562 8384.790039 162.054886 46819.171875 188.034271 928199.875 206.044296 4536.919922 208.625046 1802.380005 216.065536 305514.46875 229.060303 3142.110107 339.469757 1706.030029 351.213928 2150.5 351.250275 2326.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016303190 PEPMASS=275.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-alanine (known isomers: 30; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)14-10(8(4)15)11(17)13-7(3)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=VUKDFZTYCQWUPG-XKSSXDPKSA-N PUBMED=AP_188.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303190 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303190 SCANS=15970 55.224701 1061.26001 69.005753 1348.880005 69.070717 12035.009766 71.889526 1563.01001 72.465561 1080.599976 86.097267 1754.390015 90.01915 1621.930054 102.055161 2722.26001 109.706902 1239.619995 112.076157 19623.009766 114.091766 12501.179688 118.05024 4674.600098 129.102295 8678.009766 130.086548 3977.439941 131.117828 2662.47998 139.086761 1696.48999 155.081131 6267.799805 157.09726 15941.129883 158.081879 1323.209961 158.117996 4490.209961 177.509491 1518.650024 186.112534 5544.560059 186.568481 1596.410034 201.123474 8387.730469 203.138718 5171.319824 229.118195 40375.730469 242.296295 1281.47998 247.128113 2838.870117 285.149445 1330.869995 END IONS BEGIN IONS TITLE=CCMSLIB00016303192 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-glutamate (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C14H24N2O7/c1-7(2)12(16-10(18)6-8(3)17)13(21)15-9(14(22)23)4-5-11(19)20/h7-9,12,17H,4-6H2,1-3H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-2/t8?,9-,12-/m0/s1 INCHIAUX=QXPXXKAHTLPPDZ-XSSOSWMYSA-L PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303192 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303192 SCANS=15971 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016303194 PEPMASS=319.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-aspartate_L-threonine (known isomers: 8; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C13H22N2O7/c1-6(2)4-9(17)14-8(5-10(18)19)12(20)15-11(7(3)16)13(21)22/h6-8,11,16H,4-5H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)(H,21,22)/p-1/t7-,8+,11+/m1/s1 INCHIAUX=BAGVQLCKVUQJCJ-FYBVGQRMSA-M PUBMED=AP_188.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303194 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303194 SCANS=15972 58.42894 1143.97998 61.5247 1193.540039 66.091988 1344.099976 73.577629 1388.26001 82.065613 2044.060059 84.081482 6204.459961 111.09211 10123.230469 112.076286 2051.560059 117.553009 1221.040039 128.070587 7907.919922 137.070663 1611.949951 138.376648 1355.180054 139.122589 3287.659912 155.081207 17122.050781 156.102112 19025.359375 181.060745 1603.900024 183.112869 41112.21875 195.410156 1348.150024 199.071686 4081.98999 201.122604 1626.859985 220.196823 1341.540039 227.10257 13554.209961 233.76091 1678.579956 255.133789 32798.179688 258.788452 1452.650024 317.110413 1810.380005 END IONS BEGIN IONS TITLE=CCMSLIB00016303196 PEPMASS=319.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-methionine_L-valine (known isomers: 20; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)C(C)=O)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5S/c1-7(2)10(13(19)20)15-12(18)9(5-6-21-4)14-11(17)8(3)16/h7,9-10H,5-6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=UAMVYLSMLKZPDR-UWVGGRQHSA-N PUBMED=AP_188.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303196 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303196 SCANS=15973 51.419079 1078.839966 61.01149 5155.089844 70.065964 19494.800781 75.776337 1353.329956 91.55291 1494.900024 98.096962 12077.860352 106.0634 1564.76001 114.055153 8231.870117 116.070717 3206.790039 118.784958 1704.540039 142.086365 171975.703125 146.745575 1415.969971 151.086868 3905.580078 170.081284 15376.400391 176.074112 3928.899902 179.081696 11035.549805 197.092133 4143.22998 201.104584 2306.419922 225.086609 6071.47998 227.085083 4976.439941 271.12912 2165.030029 273.127319 2449.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016303197 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-glutamate_L-serine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H24N2O7/c1-3-4-8(2)12(20)15-9(5-6-11(18)19)13(21)16-10(7-17)14(22)23/h8-10,17H,3-7H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/p-1/t8?,9-,10-/m0/s1 INCHIAUX=LICYSENNCACVDG-AGROOBSYSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303197 SCANS=15974 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016303199 PEPMASS=303.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-serine (known isomers: 21; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-5-9(4)12(16-11(18)6-8(2)3)13(19)15-10(7-17)14(20)21/h8-10,12,17H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t9-,10-,12-/m0/s1 INCHIAUX=JINVPVVZLAKZFM-NHCYSSNCSA-N PUBMED=AP_188.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303199 SCANS=15975 54.102982 1214.920044 55.055061 3240.459961 56.17754 1086.689941 57.340591 1079.26001 60.047401 1300.180054 69.070686 4909.0 69.154022 1164.380005 72.081573 10360.69043 74.024437 2253.050049 82.775757 1453.800049 86.097099 13944.790039 90.067436 1534.040039 98.060547 5082.759766 100.112877 2796.129883 102.055367 19391.070312 105.414268 1656.640015 112.075943 2953.01001 114.127724 4150.490234 116.07093 25080.330078 117.750053 1536.180054 118.086967 1357.209961 122.287231 1630.280029 123.430313 1505.800049 130.086136 15963.839844 132.102081 2659.870117 133.106705 1542.25 144.101929 82587.75 158.117538 131502.609375 172.096207 5603.25 186.112213 7275.140137 239.474854 1353.530029 278.403198 1548.199951 307.933899 1460.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303201 PEPMASS=325.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_glycine_L-tyrosine (known isomers: 8; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O6/c1-23-7-6-13(19)16-9-14(20)17-12(15(21)22)8-10-2-4-11(18)5-3-10/h2-5,12,18H,6-9H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t12-/m0/s1 INCHIAUX=BJPVQCLXAVQFKE-LBPRGKRZSA-N PUBMED=AP_188.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303201 SCANS=15976 61.011509 3357.649902 63.384029 1217.119995 68.427856 1222.829956 85.822289 1265.780029 91.054787 2657.060059 103.054672 5252.339844 105.070358 3215.449951 107.471024 1352.949951 116.03434 2587.949951 119.073227 7211.290039 120.08107 78267.820312 128.070831 2638.77002 131.085876 2748.370117 140.764267 1602.300049 146.060287 12138.919922 147.876373 1393.069946 148.112091 26120.939453 162.141052 1275.77002 164.070679 4555.830078 176.073395 6772.169922 192.101883 109527.648438 238.769653 1825.290039 261.085724 2840.98999 307.129089 10413.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016303203 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_glycine_L-phenylalanine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-2-3-9-14(19)17-11-15(20)18-13(16(21)22)10-12-7-5-4-6-8-12/h3-9,13H,2,10-11H2,1H3,(H,17,19)(H,18,20)(H,21,22)/b9-3+/t13-/m0/s1 INCHIAUX=AHFVIAMNPOWQQC-FOWFJEMPSA-N PUBMED=AP_188.mzML:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303203 SCANS=15977 53.119289 1074.319946 58.38464 1099.72998 59.358299 1076.079956 62.015781 1114.209961 62.745941 1394.040039 72.829674 1292.02002 74.461632 1209.630005 75.758499 1258.26001 82.874527 1402.5 90.977333 2097.350098 118.064903 2185.560059 130.065247 12935.879883 132.080872 31850.259766 142.065155 4512.589844 143.072983 6091.100098 144.0811 5379.350098 146.06015 1365.77002 157.075821 2911.439941 158.083542 7058.160156 159.091675 39778.210938 160.075516 3522.469971 169.074539 1359.420044 170.060043 7251.359863 174.091476 4442.370117 185.070984 65317.621094 187.582291 1607.040039 188.069809 1883.01001 203.081543 15010.19043 216.101837 15659.080078 231.112671 122521.546875 259.108124 8798.900391 267.371277 1479.189941 END IONS BEGIN IONS TITLE=CCMSLIB00016303205 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-4-5-6-10(17)14-9(7-16)12(18)15-11(8(2)3)13(19)20/h4,8-9,11,16H,1,5-7H2,2-3H3,(H,14,17)(H,15,18)(H,19,20)/t9-,11-/m0/s1 INCHIAUX=AIPNZTFXTDZEHB-ONGXEEELSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303205 SCANS=15978 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016303207 PEPMASS=337.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-tyrosine (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-10(2)8-15(21)18-11(3)16(22)19-14(17(23)24)9-12-4-6-13(20)7-5-12/h4-7,10-11,14,20H,8-9H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)/t11-,14-/m0/s1 INCHIAUX=HSFVZPXADZWUSA-FZMZJTMJSA-N PUBMED=AP_188.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303207 SCANS=15979 61.596088 1235.459961 64.88485 1486.050049 72.081512 10342.44043 93.070213 1868.560059 97.657784 1574.52002 103.054672 5950.629883 105.070374 2880.26001 119.073196 6251.140137 120.081047 95095.601562 125.452019 1397.26001 131.085724 4090.780029 144.101334 2317.149902 146.060181 13373.299805 148.112122 30083.279297 152.491699 1563.51001 164.070465 5321.47998 186.473419 1606.369995 192.101898 148917.9375 220.09761 5460.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016303209 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303209 SCANS=15980 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016303211 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-leucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H24N2O5/c1-4-5-6-12(18)15-11(8-17)13(19)16-10(14(20)21)7-9(2)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b6-5+/t10-,11-/m0/s1 INCHIAUX=ZWYGBMKIYINSFM-PZIAFJOJSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303211 SCANS=15981 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016303214 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10+/m1/s1 INCHIAUX=VYGKATIETMBDEK-URNYOCNJSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303214 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303214 SCANS=15982 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016303216 PEPMASS=301.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_188.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303216 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303216 SCANS=15983 54.743221 1132.119995 57.98505 1613.829956 67.614777 1163.420044 69.25296 1366.949951 70.065933 65627.296875 70.254967 1336.140015 74.61541 1273.949951 78.029694 1455.380005 78.811592 1204.660034 83.818336 1349.97998 92.543694 1730.97998 96.071518 1478.819946 96.081657 1459.339966 98.096962 41561.851562 113.071167 1573.939941 114.055344 22493.75 121.017502 2696.610107 125.07135 11980.929688 141.065933 33351.109375 142.086319 555837.9375 146.112106 1440.51001 170.081161 64891.230469 171.075897 3126.899902 181.134308 1387.300049 209.128586 42851.941406 232.086365 2384.100098 255.133224 2767.290039 255.170151 38691.449219 260.079437 2397.439941 265.661987 1669.01001 278.09137 8148.049805 283.164459 3335.959961 301.176147 2755.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016303218 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-isoleucine (known isomers: 35; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H24N2O5/c1-4-6-7-11(18)15-10(8-17)13(19)16-12(14(20)21)9(3)5-2/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)/b7-6+/t9-,10-,12-/m0/s1 INCHIAUX=JAVMCPRADYEWRL-DHYNLRDSSA-N PUBMED=AP_188.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303218 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303218 SCANS=15984 54.513161 1242.939941 68.599907 1371.459961 70.830856 1811.030029 73.027489 1215.76001 74.725594 1124.390015 103.807579 1269.140015 111.25985 1387.670044 210.073608 73491.898438 214.889465 1698.119995 239.347763 1325.619995 265.149963 1306.560059 323.15741 77599.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016303219 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303219 SCANS=15985 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303221 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-serine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O5/c1-5-9(3)7-12(19)17-13(10(4)6-2)14(20)16-11(8-18)15(21)22/h9-11,13,18H,5-8H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9?,10-,11-,13-/m0/s1 INCHIAUX=VNWPJJAIAZRRCF-KSSGMAKTSA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303221 SCANS=15986 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303224 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)12(17)15-7-3-5-10(15)13(18)16-8-4-6-11(16)14(19)20/h10-11H,1,3-8H2,2H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=MPASRWDTMZWQAG-QWRGUYRKSA-N PUBMED=AP_188.mzML:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303224 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303224 SCANS=15987 50.22464 1151.630005 58.789581 1117.630005 65.216553 1104.630005 69.443947 1255.47998 71.269707 1319.589966 90.976929 1970.339966 91.054787 6285.359863 119.049507 6744.799805 135.067795 4593.540039 136.075684 22453.160156 147.080093 1973.969971 162.055023 8386.540039 164.106842 10159.509766 176.037888 1382.140015 180.066269 1447.660034 194.545395 1334.130005 208.096771 46771.859375 211.279099 1233.949951 234.962296 2350.860107 240.232697 2049.52002 281.172791 9273.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016303225 PEPMASS=353.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-threonine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C16H20N2O7/c1-8(19)13(18-14(22)9(2)20)15(23)17-12(16(24)25)7-10-3-5-11(21)6-4-10/h3-6,8,12-13,19,21H,7H2,1-2H3,(H,17,23)(H,18,22)(H,24,25)/t8-,12+,13+/m1/s1 INCHIAUX=CWBHAUZHJNDUEP-JCOFBHIZSA-N PUBMED=AP_188.mzML:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303225 SCANS=15988 58.799801 1182.459961 61.143341 1381.459961 63.701302 1485.150024 72.08152 1959.890015 77.810181 1528.880005 80.948433 1693.689941 91.054787 1847.300049 93.070457 3224.949951 98.060478 1455.380005 99.541496 1454.380005 100.112617 1629.319946 103.05481 9494.839844 105.070297 4051.780029 116.070953 7045.330078 119.07309 6620.97998 120.081078 104691.6875 130.953583 1568.400024 131.085724 3762.639893 132.050751 1775.640015 136.075485 4716.290039 144.102081 30896.480469 146.060043 17805.539062 147.561493 1503.26001 148.112091 36773.308594 164.070984 4579.089844 182.081223 1855.380005 192.101913 147601.46875 248.330872 1736.060059 267.40918 1558.579956 290.358154 2155.01001 327.716858 1808.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016303227 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_188.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303227 SCANS=15989 50.26059 904.650024 53.479118 1071.839966 54.008282 1280.849976 58.066189 2224.370117 72.082176 1683.810059 86.097008 14628.419922 102.055428 21385.429688 102.061111 2134.830078 114.128677 1703.719971 126.222267 1310.550049 126.232674 1293.76001 132.102966 2227.909912 157.098999 1554.910034 158.117569 107124.960938 186.113785 5082.129883 261.944031 1622.51001 276.08493 1630.469971 END IONS BEGIN IONS TITLE=CCMSLIB00016303229 PEPMASS=317.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-isoleucine (known isomers: 43; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)C(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O5/c1-6-10(4)13(15(20)21)17-14(19)12(9(2)3)16-11(18)7-8-22-5/h9-10,12-13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10-,12-,13-/m0/s1 INCHIAUX=VCODFWHIHFBHEQ-DRZSPHRISA-N PUBMED=AP_188.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303229 SCANS=15990 56.054409 992.02002 58.06575 2038.819946 64.61924 1375.76001 82.713753 1165.530029 86.097214 9766.799805 88.715057 1336.599976 92.007973 1249.469971 92.547523 1407.849976 96.848686 1242.030029 102.055328 16194.75 114.128319 1786.130005 125.625847 1375.380005 140.711792 1365.75 145.917572 1562.140015 158.117615 84300.210938 186.112213 3905.23999 214.013962 1374.819946 240.161148 1421.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016303231 PEPMASS=333.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-glutamate_L-valine (known isomers: 35; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H24N2O7/c1-8(2)12(14(21)22)16-13(20)9(4-5-11(18)19)15-10(17)6-7-23-3/h8-9,12H,4-7H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-1/t9-,12-/m0/s1 INCHIAUX=AICGYNDTAVSHMN-CABZTGNLSA-M PUBMED=AP_188.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303231 SCANS=15991 79.149887 1371.349976 80.569054 1148.530029 84.045067 3431.610107 86.097023 4343.220215 102.055496 10802.389648 108.06572 1545.920044 109.896873 1702.599976 116.07122 2556.879883 128.070923 3692.629883 130.049576 3077.870117 142.085876 7288.649902 143.090118 7222.439941 144.102234 4001.120117 148.060547 3357.050049 158.117554 48223.511719 174.075775 2709.879883 207.219589 1665.72998 238.944809 1452.27002 242.156906 2260.360107 258.592651 1302.349976 329.432251 1792.579956 329.469574 1420.550049 332.052216 1732.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016303233 PEPMASS=293.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m1/s1 INCHIAUX=PDTRCVRZWFCAPN-MRVPVSSYSA-N PUBMED=AP_188.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303233 SCANS=15992 50.910172 1096.290039 58.065979 1942.930054 58.995972 7290.049805 63.637901 1231.040039 71.073669 7180.169922 72.045273 3257.840088 73.618881 1307.339966 74.002663 2903.639893 74.006691 57071.480469 74.060501 1549.180054 75.026932 2059.98999 76.018303 1801.819946 76.022346 20199.140625 78.013611 1305.180054 85.01107 2850.560059 86.024117 2288.159912 87.026802 3897.830078 100.075974 2807.909912 101.071083 4083.709961 102.00132 57128.328125 102.037727 21010.669922 103.045311 3741.889893 104.053146 12368.0 105.037117 1959.119995 114.055794 7674.189941 114.06189 1664.780029 117.995987 6388.120117 121.031738 2402.23999 130.032059 4065.570068 130.065292 33913.300781 132.044418 16286.269531 132.065613 2402.679932 146.027084 189779.75 146.059494 3956.590088 147.058594 29492.220703 148.042725 57433.789062 157.076126 9677.509766 158.060104 39928.710938 159.092361 2622.290039 160.133057 3912.030029 173.070541 7383.169922 174.021988 27069.539062 174.091949 2340.340088 175.053268 9845.950195 175.086594 36602.019531 176.073837 5327.899902 178.540802 1408.76001 179.700531 1482.920044 185.070831 2992.330078 192.069214 8013.509766 201.065826 18435.710938 202.085876 2263.540039 203.082336 2993.389893 217.753494 1485.390015 219.079575 5657.129883 220.063782 328789.09375 222.416458 1336.060059 231.113235 3638.370117 247.07373 2709.23999 247.107788 9107.769531 247.128357 1568.339966 248.058807 4505.799805 275.104065 2034.459961 293.11673 3115.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016303235 PEPMASS=293.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_glycine (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)NCC(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-18-5-3-9(14)13-8(4-6-19-2)11(17)12-7-10(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)/t8-/m1/s1 INCHIAUX=PDTRCVRZWFCAPN-MRVPVSSYSA-N PUBMED=AP_188.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303235 SCANS=15993 50.460281 1150.969971 51.095421 1181.959961 58.995789 3697.050049 66.216057 1167.650024 69.402992 1258.670044 71.073738 1290.849976 71.587334 1675.349976 72.081612 26846.810547 74.006607 2029.079956 74.880768 1259.099976 75.513786 1579.0 76.02224 10198.540039 78.061752 1258.040039 92.553223 2166.409912 101.668533 1354.170044 102.001053 4394.830078 104.053497 2311.060059 104.775513 1273.550049 110.069099 1568.280029 113.042267 6071.830078 118.086197 7454.350098 120.080994 1778.27002 130.064911 6781.450195 132.04451 4417.399902 139.033966 1664.930054 142.049759 1270.02002 148.042679 64438.828125 157.076172 3317.75 158.060425 8023.549805 160.133438 2840.580078 173.071548 1950.630005 175.086426 8890.889648 176.038086 3356.52002 177.02066 1314.410034 201.065842 6561.830078 202.073517 1301.329956 202.089417 8771.860352 247.110229 5325.140137 290.615448 1556.040039 314.875732 1960.079956 END IONS BEGIN IONS TITLE=CCMSLIB00016303237 PEPMASS=287.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H22N2O5/c1-5-8(4)11(17)14-9(6-16)12(18)15-10(7(2)3)13(19)20/h5,7,9-10,16H,6H2,1-4H3,(H,14,17)(H,15,18)(H,19,20)/b8-5+/t9-,10-/m0/s1 INCHIAUX=VYGKATIETMBDEK-VCQGXKKCSA-N PUBMED=AP_188.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303237 SCANS=15994 58.587391 1102.199951 70.065941 53597.941406 72.911659 1199.689941 84.897751 1190.48999 92.547394 1416.27002 93.548073 1196.800049 98.06041 2473.050049 98.096939 31188.859375 114.05529 21833.589844 130.508484 1523.140015 141.065369 1719.400024 142.086334 439412.46875 167.117828 17251.400391 170.081146 53270.789062 181.375259 1556.300049 195.113098 44945.078125 237.368866 1354.060059 241.11795 3659.139893 241.129593 1863.930054 241.154556 29070.820312 252.494293 1484.030029 260.350983 1499.849976 267.82016 2046.660034 269.149719 4484.22998 287.160553 2666.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016303239 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-aspartate_L-cysteine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-20-3-2-8(14)12-6(4-9(15)16)10(17)13-7(5-21)11(18)19/h6-7,21H,2-5H2,1H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/p-1/t6-,7-/m0/s1 INCHIAUX=WKTFBMQPEPZRCQ-BQBZGAKWSA-M PUBMED=AP_188.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303239 SCANS=15995 53.774521 1101.48999 56.05032 4140.990234 58.995831 1839.949951 76.02224 4936.240234 84.045036 43843.210938 91.258568 1526.119995 102.055267 4630.47998 112.075928 3135.550049 114.037842 1629.51001 116.942627 1360.819946 122.027428 11617.580078 128.034439 1526.949951 128.070816 45066.019531 130.050018 23166.679688 142.03212 24274.519531 148.04274 21966.820312 148.060425 5729.930176 156.065353 16227.320312 161.498993 1333.550049 170.026169 1860.890015 174.076111 29945.509766 176.038452 1976.550049 178.766861 1335.640015 183.164474 1442.689941 188.037476 21634.009766 202.07077 10014.669922 213.033096 5865.890137 215.046524 2486.330078 233.05954 1940.930054 241.063248 2136.75 245.483551 1708.420044 259.075439 2870.300049 282.122986 5985.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303241 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-14(18(27)28)8-5-10-22-19(20)21/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=WBWLTXHCQMSSHK-GJZGRUSLSA-N PUBMED=AP_179.mzML:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303241 SCANS=15996 51.79707 1244.579956 64.494957 1326.920044 64.659149 1519.530029 69.030533 2590.439941 69.034309 46280.609375 73.0653 4371.140137 87.044548 14424.459961 90.97715 1885.790039 92.548233 1896.959961 100.800087 1459.430054 103.980301 1546.780029 115.075546 14432.339844 133.085983 6838.819824 155.070206 23492.080078 164.847855 1576.609985 173.08107 11477.709961 191.091705 2320.800049 219.12262 8459.009766 247.238876 1591.380005 259.116974 2131.080078 318.132904 1718.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016303244 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-14(18(28)29)8-5-9-22-19(20)21/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=ZNTRYWBHEXFVDS-ZRNAQANOSA-N PUBMED=AP_179.mzML:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303244 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303244 SCANS=15997 51.79707 1244.579956 64.494957 1326.920044 64.659149 1519.530029 69.030533 2590.439941 69.034309 46280.609375 73.0653 4371.140137 87.044548 14424.459961 90.97715 1885.790039 92.548233 1896.959961 100.800087 1459.430054 103.980301 1546.780029 115.075546 14432.339844 133.085983 6838.819824 155.070206 23492.080078 164.847855 1576.609985 173.08107 11477.709961 191.091705 2320.800049 219.12262 8459.009766 247.238876 1591.380005 259.116974 2131.080078 318.132904 1718.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016303246 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-19(21)22-10-5-8-14(20)18(27)28/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,25)(H,27,28)(H3,21,22,24,26)/t14-,15-/m0/s1 INCHIAUX=JXTYVGXALNPHSX-GJZGRUSLSA-N PUBMED=AP_179.mzML:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303246 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303246 SCANS=15998 51.79707 1244.579956 64.494957 1326.920044 64.659149 1519.530029 69.030533 2590.439941 69.034309 46280.609375 73.0653 4371.140137 87.044548 14424.459961 90.97715 1885.790039 92.548233 1896.959961 100.800087 1459.430054 103.980301 1546.780029 115.075546 14432.339844 133.085983 6838.819824 155.070206 23492.080078 164.847855 1576.609985 173.08107 11477.709961 191.091705 2320.800049 219.12262 8459.009766 247.238876 1591.380005 259.116974 2131.080078 318.132904 1718.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016303248 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_179.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303248 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303248 SCANS=15999 53.569729 1488.069946 67.571274 1261.160034 86.096947 3227.77002 91.054947 11023.900391 92.547913 2778.560059 95.049637 6766.709961 101.667419 1570.050049 107.049271 1922.25 118.064957 1653.890015 119.041557 1072.790039 119.049347 32107.890625 123.044189 41507.898438 136.075699 136763.75 147.043991 22012.480469 165.054611 120322.09375 182.081161 120142.851562 289.120758 1887.829956 317.116272 4583.109863 356.60199 1869.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303249 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_179.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303249 SCANS=16000 53.569729 1488.069946 67.571274 1261.160034 86.096947 3227.77002 91.054947 11023.900391 92.547913 2778.560059 95.049637 6766.709961 101.667419 1570.050049 107.049271 1922.25 118.064957 1653.890015 119.041557 1072.790039 119.049347 32107.890625 123.044189 41507.898438 136.075699 136763.75 147.043991 22012.480469 165.054611 120322.09375 182.081161 120142.851562 289.120758 1887.829956 317.116272 4583.109863 356.60199 1869.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303251 PEPMASS=531.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C32H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(35)33-27(2)31(36)34-29(32(37)38)26-28-23-20-19-21-24-28/h19-21,23-24,27,29H,3-18,22,25-26H2,1-2H3,(H,33,35)(H,34,36)(H,37,38)/t27-,29-/m0/s1 INCHIAUX=NUWXVRXXQOYWJS-YTMVLYRLSA-N PUBMED=AP_179.mzML:scan:3645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303251 SCANS=16001 51.467731 1581.73999 54.737511 1513.959961 65.471733 1551.469971 65.780731 1460.290039 84.361313 2235.23999 99.957314 1953.349976 127.328133 1840.719971 130.065186 15606.360352 143.072769 3238.01001 144.080948 12078.05957 148.278152 1791.72998 158.096466 12358.30957 168.080597 16744.519531 184.076675 2861.379883 186.091385 165843.859375 204.102005 98731.726562 250.273834 2296.330078 262.95639 1860.02002 265.253235 3205.25 284.242462 1865.969971 351.799408 2235.040039 375.631866 2316.620117 450.335785 5347.830078 530.928223 2068.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016303253 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_179.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303253 SCANS=16002 53.569729 1488.069946 67.571274 1261.160034 86.096947 3227.77002 91.054947 11023.900391 92.547913 2778.560059 95.049637 6766.709961 101.667419 1570.050049 107.049271 1922.25 118.064957 1653.890015 119.041557 1072.790039 119.049347 32107.890625 123.044189 41507.898438 136.075699 136763.75 147.043991 22012.480469 165.054611 120322.09375 182.081161 120142.851562 289.120758 1887.829956 317.116272 4583.109863 356.60199 1869.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303255 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24-19(21)22-9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,27)(H,28,29)(H3,21,22,24,26)/t12?,14-,15-/m0/s1 INCHIAUX=ZBWHETKYOKZTEK-ZRNAQANOSA-N PUBMED=AP_179.mzML:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303255 SCANS=16003 51.79707 1244.579956 64.494957 1326.920044 64.659149 1519.530029 69.030533 2590.439941 69.034309 46280.609375 73.0653 4371.140137 87.044548 14424.459961 90.97715 1885.790039 92.548233 1896.959961 100.800087 1459.430054 103.980301 1546.780029 115.075546 14432.339844 133.085983 6838.819824 155.070206 23492.080078 164.847855 1576.609985 173.08107 11477.709961 191.091705 2320.800049 219.12262 8459.009766 247.238876 1591.380005 259.116974 2131.080078 318.132904 1718.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016303257 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-14(8-5-10-22-19(20)21)17(26)24-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=CBSORKJJMWWFCE-GJZGRUSLSA-N PUBMED=AP_179.mzML:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303257 SCANS=16004 51.79707 1244.579956 64.494957 1326.920044 64.659149 1519.530029 69.030533 2590.439941 69.034309 46280.609375 73.0653 4371.140137 87.044548 14424.459961 90.97715 1885.790039 92.548233 1896.959961 100.800087 1459.430054 103.980301 1546.780029 115.075546 14432.339844 133.085983 6838.819824 155.070206 23492.080078 164.847855 1576.609985 173.08107 11477.709961 191.091705 2320.800049 219.12262 8459.009766 247.238876 1591.380005 259.116974 2131.080078 318.132904 1718.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016303259 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24(19(21)22)10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H3,21,22)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=AEIZIQUDDCYVCX-GJZGRUSLSA-N PUBMED=AP_179.mzML:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303259 SCANS=16005 51.79707 1244.579956 64.494957 1326.920044 64.659149 1519.530029 69.030533 2590.439941 69.034309 46280.609375 73.0653 4371.140137 87.044548 14424.459961 90.97715 1885.790039 92.548233 1896.959961 100.800087 1459.430054 103.980301 1546.780029 115.075546 14432.339844 133.085983 6838.819824 155.070206 23492.080078 164.847855 1576.609985 173.08107 11477.709961 191.091705 2320.800049 219.12262 8459.009766 247.238876 1591.380005 259.116974 2131.080078 318.132904 1718.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016303262 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24-19(21)22-10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,26)(H,27,28)(H3,21,22,24,25)/t14-,15-/m0/s1 INCHIAUX=PCRRTQUUXNFJPY-GJZGRUSLSA-N PUBMED=AP_179.mzML:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303262 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303262 SCANS=16006 51.79707 1244.579956 64.494957 1326.920044 64.659149 1519.530029 69.030533 2590.439941 69.034309 46280.609375 73.0653 4371.140137 87.044548 14424.459961 90.97715 1885.790039 92.548233 1896.959961 100.800087 1459.430054 103.980301 1546.780029 115.075546 14432.339844 133.085983 6838.819824 155.070206 23492.080078 164.847855 1576.609985 173.08107 11477.709961 191.091705 2320.800049 219.12262 8459.009766 247.238876 1591.380005 259.116974 2131.080078 318.132904 1718.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016303264 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_179.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303264 SCANS=16007 53.569729 1488.069946 67.571274 1261.160034 86.096947 3227.77002 91.054947 11023.900391 92.547913 2778.560059 95.049637 6766.709961 101.667419 1570.050049 107.049271 1922.25 118.064957 1653.890015 119.041557 1072.790039 119.049347 32107.890625 123.044189 41507.898438 136.075699 136763.75 147.043991 22012.480469 165.054611 120322.09375 182.081161 120142.851562 289.120758 1887.829956 317.116272 4583.109863 356.60199 1869.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303266 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-14(8-5-9-22-19(20)21)17(27)24-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=SWLLJEQWARWBHT-ZRNAQANOSA-N PUBMED=AP_179.mzML:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303266 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303266 SCANS=16008 51.79707 1244.579956 64.494957 1326.920044 64.659149 1519.530029 69.030533 2590.439941 69.034309 46280.609375 73.0653 4371.140137 87.044548 14424.459961 90.97715 1885.790039 92.548233 1896.959961 100.800087 1459.430054 103.980301 1546.780029 115.075546 14432.339844 133.085983 6838.819824 155.070206 23492.080078 164.847855 1576.609985 173.08107 11477.709961 191.091705 2320.800049 219.12262 8459.009766 247.238876 1591.380005 259.116974 2131.080078 318.132904 1718.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016303268 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_179.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303268 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303268 SCANS=16009 53.569729 1488.069946 67.571274 1261.160034 86.096947 3227.77002 91.054947 11023.900391 92.547913 2778.560059 95.049637 6766.709961 101.667419 1570.050049 107.049271 1922.25 118.064957 1653.890015 119.041557 1072.790039 119.049347 32107.890625 123.044189 41507.898438 136.075699 136763.75 147.043991 22012.480469 165.054611 120322.09375 182.081161 120142.851562 289.120758 1887.829956 317.116272 4583.109863 356.60199 1869.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303270 PEPMASS=531.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-phenylalanine_L-alanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C32H54N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30(35)34-29(26-28-23-20-19-21-24-28)31(36)33-27(2)32(37)38/h19-21,23-24,27,29H,3-18,22,25-26H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)/t27-,29-/m0/s1 INCHIAUX=QEDRIAFGAWJIJQ-YTMVLYRLSA-N PUBMED=AP_179.mzML:scan:3645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303270 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303270 SCANS=16010 51.467731 1581.73999 54.737511 1513.959961 65.471733 1551.469971 65.780731 1460.290039 84.361313 2235.23999 99.957314 1953.349976 127.328133 1840.719971 130.065186 15606.360352 143.072769 3238.01001 144.080948 12078.05957 148.278152 1791.72998 158.096466 12358.30957 168.080597 16744.519531 184.076675 2861.379883 186.091385 165843.859375 204.102005 98731.726562 250.273834 2296.330078 262.95639 1860.02002 265.253235 3205.25 284.242462 1865.969971 351.799408 2235.040039 375.631866 2316.620117 450.335785 5347.830078 530.928223 2068.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016303271 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24(19(21)22)9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H3,21,22)(H,23,27)(H,28,29)/t12?,14-,15-/m0/s1 INCHIAUX=UEOJSAGKKKCYQQ-ZRNAQANOSA-N PUBMED=AP_179.mzML:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303271 SCANS=16011 51.79707 1244.579956 64.494957 1326.920044 64.659149 1519.530029 69.030533 2590.439941 69.034309 46280.609375 73.0653 4371.140137 87.044548 14424.459961 90.97715 1885.790039 92.548233 1896.959961 100.800087 1459.430054 103.980301 1546.780029 115.075546 14432.339844 133.085983 6838.819824 155.070206 23492.080078 164.847855 1576.609985 173.08107 11477.709961 191.091705 2320.800049 219.12262 8459.009766 247.238876 1591.380005 259.116974 2131.080078 318.132904 1718.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016303273 PEPMASS=408.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-19(21)22-9-5-8-14(20)18(28)29/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,26)(H,28,29)(H3,21,22,24,27)/t12?,14-,15-/m0/s1 INCHIAUX=XAFUAFVGAYEXIJ-ZRNAQANOSA-N PUBMED=AP_179.mzML:scan:2353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303273 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303273 SCANS=16012 51.79707 1244.579956 64.494957 1326.920044 64.659149 1519.530029 69.030533 2590.439941 69.034309 46280.609375 73.0653 4371.140137 87.044548 14424.459961 90.97715 1885.790039 92.548233 1896.959961 100.800087 1459.430054 103.980301 1546.780029 115.075546 14432.339844 133.085983 6838.819824 155.070206 23492.080078 164.847855 1576.609985 173.08107 11477.709961 191.091705 2320.800049 219.12262 8459.009766 247.238876 1591.380005 259.116974 2131.080078 318.132904 1718.050049 END IONS BEGIN IONS TITLE=CCMSLIB00016303275 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_179.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303275 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303275 SCANS=16013 53.569729 1488.069946 67.571274 1261.160034 86.096947 3227.77002 91.054947 11023.900391 92.547913 2778.560059 95.049637 6766.709961 101.667419 1570.050049 107.049271 1922.25 118.064957 1653.890015 119.041557 1072.790039 119.049347 32107.890625 123.044189 41507.898438 136.075699 136763.75 147.043991 22012.480469 165.054611 120322.09375 182.081161 120142.851562 289.120758 1887.829956 317.116272 4583.109863 356.60199 1869.660034 END IONS BEGIN IONS TITLE=CCMSLIB00016303278 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N5O5/c1-7(2)11(21)19-10(8(3)20)12(22)18-9(13(23)24)5-4-6-17-14(15)16/h8-10,20H,1,4-6H2,2-3H3,(H,18,22)(H,19,21)(H,23,24)(H4,15,16,17)/t8-,9+,10+/m1/s1 INCHIAUX=KIXRYGKZCOPMGQ-UTLUCORTSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303278 SCANS=16014 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303280 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-9(13(23)24)5-4-7-17-14(15)16/h3,6,9-10,20H,2,4-5,7-8H2,1H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/b6-3+/t9-,10+/m0/s1 INCHIAUX=KBTZXRFXMQNWKM-FAELLTOESA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303280 SCANS=16015 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303282 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h4-5,7-8,14H,3,6H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/b5-4+/t7-,8-/m0/s1 INCHIAUX=RDLGBKKCPUTDDN-VEVSIANRSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303282 SCANS=16016 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303283 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-14(16)17-7-4-5-9(15)13(23)24/h3,6,9-10,20H,2,4-5,7-8,15H2,1H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/b6-3+/t9-,10+/m0/s1 INCHIAUX=CFHICIYRFLTRQH-FAELLTOESA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303283 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303283 SCANS=16017 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303285 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N5O5/c1-7(2)10(13(23)24)19-12(22)9(18-11(21)8(3)20)5-4-6-17-14(15)16/h7,9-10H,4-6H2,1-3H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=FAHFWYWYAHFGRC-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303285 SCANS=16018 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303287 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-9(5-4-7-17-14(15)16)12(22)19-10(8-20)13(23)24/h2,9-10,20H,1,3-8H2,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=LNGBBZLXONCEPS-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303287 SCANS=16019 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303289 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ZXBDGIHUKOUKSQ-LYDQXETESA-N PUBMED=AP_190.mzML:scan:3870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303289 SCANS=16020 52.279812 1809.109985 66.217178 2250.280029 69.07074 2377.080078 72.045181 16240.200195 80.098633 1924.439941 87.625229 1897.420044 95.086082 4893.910156 109.101173 2964.560059 114.091904 5969.589844 128.107193 4550.060059 142.122955 5461.189941 156.138153 2955.149902 170.153107 4110.140137 193.675919 2421.689941 245.226639 2900.889893 308.294647 139491.125 392.50412 2640.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016303291 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H25N5O5/c1-7(2)10(13(23)24)18-12(22)9(15)5-4-6-17-14(16)19-11(21)8(3)20/h7,9-10H,4-6,15H2,1-3H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=LFMPXXUOFKCYMI-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303291 SCANS=16021 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303293 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-4-6(2)9(15)13-8(5-14)10(16)12-7(3)11(17)18/h4,7-8,14H,5H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/b6-4+/t7-,8-/m0/s1 INCHIAUX=XBECSKKFRLPAQU-ICLDZVTRSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303293 SCANS=16022 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303296 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-9(13(23)24)5-4-7-17-14(15)16/h2,9-10,20H,1,3-8H2,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10+/m0/s1 INCHIAUX=AKVIOXMJWUGDRX-VHSXEESVSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303296 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303296 SCANS=16023 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303298 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-arginine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-8(20)5-6-11(21)19-14(16)17-7-3-4-10(15)12(22)18-9(2)13(23)24/h9-10H,3-7,15H2,1-2H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=PLEPLNBLLSYJCI-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303298 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303298 SCANS=16024 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303300 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-arginine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-8(20)5-6-11(21)19-10(4-3-7-17-14(15)16)12(22)18-9(2)13(23)24/h9-10H,3-7H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=VTFKKUNMZDZMEY-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303300 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303300 SCANS=16025 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303302 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(20)17-12(15(21)16-9-13(18)19)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,21)(H,17,20)(H,18,19)/t12-/m0/s1 INCHIAUX=DJTHSTREGJEHKK-LBPRGKRZSA-N PUBMED=AP_190.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303302 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303302 SCANS=16026 56.050419 1376.329956 65.702133 1385.359985 65.947449 1088.72998 76.436172 1230.099976 82.065697 2501.26001 84.076813 2259.560059 84.081497 34842.300781 87.044937 1701.699951 90.055603 1401.609985 91.326393 1388.099976 92.092346 1249.449951 93.201912 1175.069946 95.588402 1212.469971 98.060242 2607.399902 100.076233 6728.75 105.055092 1845.359985 110.06044 3991.030029 112.112541 4117.200195 118.065323 4923.25 127.086739 11647.44043 128.070724 48684.25 130.065277 18647.990234 132.081009 14999.240234 142.065536 2910.159912 142.375824 1398.619995 144.080688 7606.470215 146.060059 36539.199219 153.066055 9118.860352 156.101944 134557.828125 159.09169 75472.726562 160.076263 2932.709961 161.060074 1853.420044 163.496704 1452.630005 168.080719 2920.159912 170.060242 11445.150391 186.091278 8759.990234 187.086884 3372.649902 188.070602 71443.976562 196.075546 1872.209961 199.108032 6751.830078 200.181778 1552.170044 205.097214 17307.669922 213.102448 5367.75 227.118729 2807.469971 243.189941 1394.26001 245.128891 40840.851562 273.123657 2750.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016303304 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-alanine_L-threonine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O5/c1-5(2)9(15)12-6(3)10(16)13-8(7(4)14)11(17)18/h6-8,14H,1H2,2-4H3,(H,12,15)(H,13,16)(H,17,18)/t6-,7+,8-/m0/s1 INCHIAUX=PKVFGRYKQPXXKK-RNJXMRFFSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303304 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303304 SCANS=16027 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303306 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(14-9(17)4-7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GLQUPAZTJUAWHE-CFGJQEBVSA-N PUBMED=AP_190.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303306 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303306 SCANS=16028 56.05032 1965.800049 58.298809 1494.660034 62.401741 1209.439941 63.584019 1238.619995 66.95282 1124.98999 71.959587 1483.349976 74.521477 1310.02002 79.009598 1400.800049 82.065918 1923.25 84.045036 1871.790039 84.076752 2249.98999 84.081459 35684.339844 85.716789 1219.209961 90.055382 1626.189941 90.977058 1412.25 92.507858 1283.47998 92.5532 2536.47998 98.060387 2668.620117 100.076363 7170.640137 110.06031 4157.359863 112.112419 5595.759766 117.320969 1446.150024 118.065483 4472.200195 127.086983 12862.19043 128.070755 45402.101562 129.251541 1380.25 130.06514 16159.049805 132.080948 13845.709961 142.065292 3194.090088 144.080444 5523.459961 146.059998 27570.119141 153.065536 6366.779785 156.101883 116176.507812 159.091629 55247.171875 160.075409 2547.639893 161.059662 2810.139893 168.080734 1978.310059 170.06012 7519.149902 186.091492 11095.589844 187.086212 3752.439941 188.070526 57975.199219 195.089752 1585.98999 199.107758 6325.5 201.999146 1388.130005 205.097504 10802.740234 213.101944 5274.549805 245.129044 32930.929688 273.123138 3672.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303308 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)19-10(7-20)12(22)18-9(13(23)24)5-4-6-17-14(15)16/h3,9-10,20H,4-7H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)(H4,15,16,17)/b8-3+/t9-,10-/m0/s1 INCHIAUX=RJNVQDCZSOIFBV-JQYSZMLTSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303308 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303308 SCANS=16029 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303310 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N5O5/c1-7(2)10(19-11(21)8(3)20)12(22)18-9(13(23)24)5-4-6-17-14(15)16/h7,9-10H,4-6H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=MOLMMHNXLBOZGU-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303310 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303310 SCANS=16030 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303311 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10+/m1/s1 INCHIAUX=VHZUELOBSSGTQO-SCZZXKLOSA-N PUBMED=AP_190.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303311 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303311 SCANS=16031 56.05032 1965.800049 58.298809 1494.660034 62.401741 1209.439941 63.584019 1238.619995 66.95282 1124.98999 71.959587 1483.349976 74.521477 1310.02002 79.009598 1400.800049 82.065918 1923.25 84.045036 1871.790039 84.076752 2249.98999 84.081459 35684.339844 85.716789 1219.209961 90.055382 1626.189941 90.977058 1412.25 92.507858 1283.47998 92.5532 2536.47998 98.060387 2668.620117 100.076363 7170.640137 110.06031 4157.359863 112.112419 5595.759766 117.320969 1446.150024 118.065483 4472.200195 127.086983 12862.19043 128.070755 45402.101562 129.251541 1380.25 130.06514 16159.049805 132.080948 13845.709961 142.065292 3194.090088 144.080444 5523.459961 146.059998 27570.119141 153.065536 6366.779785 156.101883 116176.507812 159.091629 55247.171875 160.075409 2547.639893 161.059662 2810.139893 168.080734 1978.310059 170.06012 7519.149902 186.091492 11095.589844 187.086212 3752.439941 188.070526 57975.199219 195.089752 1585.98999 199.107758 6325.5 201.999146 1388.130005 205.097504 10802.740234 213.101944 5274.549805 245.129044 32930.929688 273.123138 3672.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303314 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O5/c1-5(2)8(13-9(15)7(4)14)10(16)12-6(3)11(17)18/h5-6,8H,1-4H3,(H,12,16)(H,13,15)(H,17,18)/t6-,8-/m0/s1 INCHIAUX=VNMVEBIMPXXHMV-XPUUQOCRSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303314 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303314 SCANS=16032 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303316 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(14-9(16)4-5-20-3)11(17)13-8(6-15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=HGPHWOQLCMRUNL-WPRPVWTQSA-N PUBMED=AP_190.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303316 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303316 SCANS=16033 56.05032 1965.800049 58.298809 1494.660034 62.401741 1209.439941 63.584019 1238.619995 66.95282 1124.98999 71.959587 1483.349976 74.521477 1310.02002 79.009598 1400.800049 82.065918 1923.25 84.045036 1871.790039 84.076752 2249.98999 84.081459 35684.339844 85.716789 1219.209961 90.055382 1626.189941 90.977058 1412.25 92.507858 1283.47998 92.5532 2536.47998 98.060387 2668.620117 100.076363 7170.640137 110.06031 4157.359863 112.112419 5595.759766 117.320969 1446.150024 118.065483 4472.200195 127.086983 12862.19043 128.070755 45402.101562 129.251541 1380.25 130.06514 16159.049805 132.080948 13845.709961 142.065292 3194.090088 144.080444 5523.459961 146.059998 27570.119141 153.065536 6366.779785 156.101883 116176.507812 159.091629 55247.171875 160.075409 2547.639893 161.059662 2810.139893 168.080734 1978.310059 170.06012 7519.149902 186.091492 11095.589844 187.086212 3752.439941 188.070526 57975.199219 195.089752 1585.98999 199.107758 6325.5 201.999146 1388.130005 205.097504 10802.740234 213.101944 5274.549805 245.129044 32930.929688 273.123138 3672.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303318 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-6(14)4-5-9(15)12-7(2)10(16)13-8(3)11(17)18/h7-8H,4-5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=NZSQFWKWUIYVAP-YUMQZZPRSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303318 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303318 SCANS=16034 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303320 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-9(13(23)24)5-4-7-17-14(15)16/h3,6,9-10,20H,2,4-5,7-8H2,1H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/b6-3+/t9-,10-/m0/s1 INCHIAUX=KBTZXRFXMQNWKM-YEXVBOHQSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303320 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303320 SCANS=16035 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303322 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-alanine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-4-6(2)9(15)12-7(3)10(16)13-8(5-14)11(17)18/h4,7-8,14H,5H2,1-3H3,(H,12,15)(H,13,16)(H,17,18)/b6-4+/t7-,8-/m0/s1 INCHIAUX=UQEGVEDSWLQDLT-ICLDZVTRSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303322 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303322 SCANS=16036 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303324 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-arginine_L-alanine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](C)C(=O)O)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-8(20)5-6-11(21)19(14(16)17)7-3-4-10(15)12(22)18-9(2)13(23)24/h9-10H,3-7,15H2,1-2H3,(H3,16,17)(H,18,22)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=BAVONIOHXZZFON-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303324 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303324 SCANS=16037 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303326 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-8(20)5-6-11(21)18-9(2)12(22)19-14(16)17-7-3-4-10(15)13(23)24/h9-10H,3-7,15H2,1-2H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10-/m0/s1 INCHIAUX=YJYHTVNLJJDCPA-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303326 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303326 SCANS=16038 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303328 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h3,7-8,14H,1,4-6H2,2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=HDCBALJWOPUAGD-YUMQZZPRSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303328 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303328 SCANS=16039 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303330 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N5O5/c1-7(2)11(21)19-14(16)17-6-4-5-9(15)12(22)18-10(8(3)20)13(23)24/h8-10,20H,1,4-6,15H2,2-3H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/t8-,9+,10+/m1/s1 INCHIAUX=HHJMXFIEBRXXJJ-UTLUCORTSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303330 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303330 SCANS=16040 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303332 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-serine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-WEDXCCLWSA-N PUBMED=AP_190.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303332 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303332 SCANS=16041 56.05032 1965.800049 58.298809 1494.660034 62.401741 1209.439941 63.584019 1238.619995 66.95282 1124.98999 71.959587 1483.349976 74.521477 1310.02002 79.009598 1400.800049 82.065918 1923.25 84.045036 1871.790039 84.076752 2249.98999 84.081459 35684.339844 85.716789 1219.209961 90.055382 1626.189941 90.977058 1412.25 92.507858 1283.47998 92.5532 2536.47998 98.060387 2668.620117 100.076363 7170.640137 110.06031 4157.359863 112.112419 5595.759766 117.320969 1446.150024 118.065483 4472.200195 127.086983 12862.19043 128.070755 45402.101562 129.251541 1380.25 130.06514 16159.049805 132.080948 13845.709961 142.065292 3194.090088 144.080444 5523.459961 146.059998 27570.119141 153.065536 6366.779785 156.101883 116176.507812 159.091629 55247.171875 160.075409 2547.639893 161.059662 2810.139893 168.080734 1978.310059 170.06012 7519.149902 186.091492 11095.589844 187.086212 3752.439941 188.070526 57975.199219 195.089752 1585.98999 199.107758 6325.5 201.999146 1388.130005 205.097504 10802.740234 213.101944 5274.549805 245.129044 32930.929688 273.123138 3672.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303334 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)41-36(4)39(44)42-37(40(45)46)34-35(2)3/h35-37H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=NSBDDNYAKOVOGR-BCRBLDSWSA-N PUBMED=AP_190.mzML:scan:3870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303334 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303334 SCANS=16042 52.279812 1809.109985 66.217178 2250.280029 69.07074 2377.080078 72.045181 16240.200195 80.098633 1924.439941 87.625229 1897.420044 95.086082 4893.910156 109.101173 2964.560059 114.091904 5969.589844 128.107193 4550.060059 142.122955 5461.189941 156.138153 2955.149902 170.153107 4110.140137 193.675919 2421.689941 245.226639 2900.889893 308.294647 139491.125 392.50412 2640.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016303336 PEPMASS=291.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(19)16-9-13(18)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=BXKNAXPTGOHKJJ-LBPRGKRZSA-N PUBMED=AP_190.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303336 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303336 SCANS=16043 56.050419 1376.329956 65.702133 1385.359985 65.947449 1088.72998 76.436172 1230.099976 82.065697 2501.26001 84.076813 2259.560059 84.081497 34842.300781 87.044937 1701.699951 90.055603 1401.609985 91.326393 1388.099976 92.092346 1249.449951 93.201912 1175.069946 95.588402 1212.469971 98.060242 2607.399902 100.076233 6728.75 105.055092 1845.359985 110.06044 3991.030029 112.112541 4117.200195 118.065323 4923.25 127.086739 11647.44043 128.070724 48684.25 130.065277 18647.990234 132.081009 14999.240234 142.065536 2910.159912 142.375824 1398.619995 144.080688 7606.470215 146.060059 36539.199219 153.066055 9118.860352 156.101944 134557.828125 159.09169 75472.726562 160.076263 2932.709961 161.060074 1853.420044 163.496704 1452.630005 168.080719 2920.159912 170.060242 11445.150391 186.091278 8759.990234 187.086884 3372.649902 188.070602 71443.976562 196.075546 1872.209961 199.108032 6751.830078 200.181778 1552.170044 205.097214 17307.669922 213.102448 5367.75 227.118729 2807.469971 243.189941 1394.26001 245.128891 40840.851562 273.123657 2750.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016303338 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10+/m1/s1 INCHIAUX=GVBSDQLAATXTIO-VWHDNNRLSA-N PUBMED=AP_190.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303338 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303338 SCANS=16044 56.05032 1965.800049 58.298809 1494.660034 62.401741 1209.439941 63.584019 1238.619995 66.95282 1124.98999 71.959587 1483.349976 74.521477 1310.02002 79.009598 1400.800049 82.065918 1923.25 84.045036 1871.790039 84.076752 2249.98999 84.081459 35684.339844 85.716789 1219.209961 90.055382 1626.189941 90.977058 1412.25 92.507858 1283.47998 92.5532 2536.47998 98.060387 2668.620117 100.076363 7170.640137 110.06031 4157.359863 112.112419 5595.759766 117.320969 1446.150024 118.065483 4472.200195 127.086983 12862.19043 128.070755 45402.101562 129.251541 1380.25 130.06514 16159.049805 132.080948 13845.709961 142.065292 3194.090088 144.080444 5523.459961 146.059998 27570.119141 153.065536 6366.779785 156.101883 116176.507812 159.091629 55247.171875 160.075409 2547.639893 161.059662 2810.139893 168.080734 1978.310059 170.06012 7519.149902 186.091492 11095.589844 187.086212 3752.439941 188.070526 57975.199219 195.089752 1585.98999 199.107758 6325.5 201.999146 1388.130005 205.097504 10802.740234 213.101944 5274.549805 245.129044 32930.929688 273.123138 3672.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303340 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-alanine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)12-7(2)10(16)13-8(6-14)11(17)18/h4-5,7-8,14H,3,6H2,1-2H3,(H,12,15)(H,13,16)(H,17,18)/b5-4+/t7-,8-/m0/s1 INCHIAUX=KOVIRWWJNLMERV-VEVSIANRSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303340 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303340 SCANS=16045 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303342 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)18-10(7-20)12(22)19-14(16)17-6-4-5-9(15)13(23)24/h3,9-10,20H,4-7,15H2,1-2H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/b8-3+/t9-,10+/m0/s1 INCHIAUX=GJKNLIFUBXKSMA-PGNDRMTNSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303342 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303342 SCANS=16046 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303344 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-serine_L-threonine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)13-8(5-15)11(18)14-10(7(3)16)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-,10+/m1/s1 INCHIAUX=ZNWRSZNRLIEOOA-MRTMQBJTSA-N PUBMED=AP_190.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303344 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303344 SCANS=16047 56.05032 1965.800049 58.298809 1494.660034 62.401741 1209.439941 63.584019 1238.619995 66.95282 1124.98999 71.959587 1483.349976 74.521477 1310.02002 79.009598 1400.800049 82.065918 1923.25 84.045036 1871.790039 84.076752 2249.98999 84.081459 35684.339844 85.716789 1219.209961 90.055382 1626.189941 90.977058 1412.25 92.507858 1283.47998 92.5532 2536.47998 98.060387 2668.620117 100.076363 7170.640137 110.06031 4157.359863 112.112419 5595.759766 117.320969 1446.150024 118.065483 4472.200195 127.086983 12862.19043 128.070755 45402.101562 129.251541 1380.25 130.06514 16159.049805 132.080948 13845.709961 142.065292 3194.090088 144.080444 5523.459961 146.059998 27570.119141 153.065536 6366.779785 156.101883 116176.507812 159.091629 55247.171875 160.075409 2547.639893 161.059662 2810.139893 168.080734 1978.310059 170.06012 7519.149902 186.091492 11095.589844 187.086212 3752.439941 188.070526 57975.199219 195.089752 1585.98999 199.107758 6325.5 201.999146 1388.130005 205.097504 10802.740234 213.101944 5274.549805 245.129044 32930.929688 273.123138 3672.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303345 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N5O5/c1-7(2)11(21)18-10(8(3)20)12(22)19-14(16)17-6-4-5-9(15)13(23)24/h8-10,20H,1,4-6,15H2,2-3H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/t8-,9+,10+/m1/s1 INCHIAUX=ODPKTPRJDZIMQF-UTLUCORTSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303345 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303345 SCANS=16048 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303347 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-14(16)17-7-4-5-9(15)13(23)24/h2,9-10,20H,1,3-8,15H2,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10+/m0/s1 INCHIAUX=ADOZWPGCBKWXIB-VHSXEESVSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303347 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303347 SCANS=16049 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303350 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)18-9(5-4-6-17-14(15)16)12(22)19-10(7-20)13(23)24/h3,9-10,20H,4-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/b8-3+/t9-,10-/m0/s1 INCHIAUX=VREIEONSZCEDTH-JQYSZMLTSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303350 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303350 SCANS=16050 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303352 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-threonine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C11H18N2O5/c1-5(2)9(15)13-8(7(4)14)10(16)12-6(3)11(17)18/h6-8,14H,1H2,2-4H3,(H,12,16)(H,13,15)(H,17,18)/t6-,7+,8-/m0/s1 INCHIAUX=DQWMEAVPCSYVBA-RNJXMRFFSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303352 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303352 SCANS=16051 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303354 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)19-14(16)17-7-4-5-9(15)12(22)18-10(8-20)13(23)24/h3,6,9-10,20H,2,4-5,7-8,15H2,1H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/b6-3+/t9-,10-/m0/s1 INCHIAUX=OYFOUVCRLAZRDS-YEXVBOHQSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303354 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303354 SCANS=16052 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303356 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-arginine_L-valine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-7(2)10(13(23)24)18-11(21)9(15)5-4-6-19(14(16)17)12(22)8(3)20/h7,9-10H,4-6,15H2,1-3H3,(H3,16,17)(H,18,21)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=UWIBSWDVGCCHQE-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303356 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303356 SCANS=16053 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303357 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N(CCC[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-7(2)12(22)19(14(16)17)6-4-5-9(15)11(21)18-10(8(3)20)13(23)24/h8-10,20H,1,4-6,15H2,2-3H3,(H3,16,17)(H,18,21)(H,23,24)/t8-,9+,10+/m1/s1 INCHIAUX=GSTSRFPFMOKYDH-UTLUCORTSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303357 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303357 SCANS=16054 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303359 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)41-36(4)39(44)42-38(40(45)46)35(3)6-2/h35-36,38H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ULDGKKHTQVDCAD-LYDQXETESA-N PUBMED=AP_190.mzML:scan:3870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303359 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303359 SCANS=16055 52.279812 1809.109985 66.217178 2250.280029 69.07074 2377.080078 72.045181 16240.200195 80.098633 1924.439941 87.625229 1897.420044 95.086082 4893.910156 109.101173 2964.560059 114.091904 5969.589844 128.107193 4550.060059 142.122955 5461.189941 156.138153 2955.149902 170.153107 4110.140137 193.675919 2421.689941 245.226639 2900.889893 308.294647 139491.125 392.50412 2640.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016303361 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=4-oxopentanoic-acid_L-alanine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-8(20)5-6-11(21)18-9(2)12(22)19-10(13(23)24)4-3-7-17-14(15)16/h9-10H,3-7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=OHUQOUJIOOSLMJ-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303361 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303361 SCANS=16056 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303363 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-serine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O6/c1-6(2)4-9(17)14-10(7(3)16)11(18)13-8(5-15)12(19)20/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,19,20)/t7-,8+,10+/m1/s1 INCHIAUX=WEPATOKMELUEIQ-WEDXCCLWSA-N PUBMED=AP_190.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303363 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303363 SCANS=16057 56.05032 1965.800049 58.298809 1494.660034 62.401741 1209.439941 63.584019 1238.619995 66.95282 1124.98999 71.959587 1483.349976 74.521477 1310.02002 79.009598 1400.800049 82.065918 1923.25 84.045036 1871.790039 84.076752 2249.98999 84.081459 35684.339844 85.716789 1219.209961 90.055382 1626.189941 90.977058 1412.25 92.507858 1283.47998 92.5532 2536.47998 98.060387 2668.620117 100.076363 7170.640137 110.06031 4157.359863 112.112419 5595.759766 117.320969 1446.150024 118.065483 4472.200195 127.086983 12862.19043 128.070755 45402.101562 129.251541 1380.25 130.06514 16159.049805 132.080948 13845.709961 142.065292 3194.090088 144.080444 5523.459961 146.059998 27570.119141 153.065536 6366.779785 156.101883 116176.507812 159.091629 55247.171875 160.075409 2547.639893 161.059662 2810.139893 168.080734 1978.310059 170.06012 7519.149902 186.091492 11095.589844 187.086212 3752.439941 188.070526 57975.199219 195.089752 1585.98999 199.107758 6325.5 201.999146 1388.130005 205.097504 10802.740234 213.101944 5274.549805 245.129044 32930.929688 273.123138 3672.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303365 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)12(22)19(14(16)17)6-4-5-9(15)11(21)18-10(7-20)13(23)24/h3,9-10,20H,4-7,15H2,1-2H3,(H3,16,17)(H,18,21)(H,23,24)/b8-3+/t9-,10-/m0/s1 INCHIAUX=VWJIAHPOYKLVRA-JQYSZMLTSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303365 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303365 SCANS=16058 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303367 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-valine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)O)C(C)C INCHI=InChI=1S/C14H25N5O5/c1-7(2)10(18-11(21)8(3)20)12(22)19-14(16)17-6-4-5-9(15)13(23)24/h7,9-10H,4-6,15H2,1-3H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10-/m0/s1 INCHIAUX=KLXQWAJIRFCERL-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303367 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303367 SCANS=16059 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303370 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-6(2)10(12(19)20)14-11(18)8(5-15)13-9(17)4-7(3)16/h6-8,10,15-16H,4-5H2,1-3H3,(H,13,17)(H,14,18)(H,19,20)/t7?,8-,10-/m0/s1 INCHIAUX=GVBSDQLAATXTIO-CFGJQEBVSA-N PUBMED=AP_190.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303370 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303370 SCANS=16060 56.05032 1965.800049 58.298809 1494.660034 62.401741 1209.439941 63.584019 1238.619995 66.95282 1124.98999 71.959587 1483.349976 74.521477 1310.02002 79.009598 1400.800049 82.065918 1923.25 84.045036 1871.790039 84.076752 2249.98999 84.081459 35684.339844 85.716789 1219.209961 90.055382 1626.189941 90.977058 1412.25 92.507858 1283.47998 92.5532 2536.47998 98.060387 2668.620117 100.076363 7170.640137 110.06031 4157.359863 112.112419 5595.759766 117.320969 1446.150024 118.065483 4472.200195 127.086983 12862.19043 128.070755 45402.101562 129.251541 1380.25 130.06514 16159.049805 132.080948 13845.709961 142.065292 3194.090088 144.080444 5523.459961 146.059998 27570.119141 153.065536 6366.779785 156.101883 116176.507812 159.091629 55247.171875 160.075409 2547.639893 161.059662 2810.139893 168.080734 1978.310059 170.06012 7519.149902 186.091492 11095.589844 187.086212 3752.439941 188.070526 57975.199219 195.089752 1585.98999 199.107758 6325.5 201.999146 1388.130005 205.097504 10802.740234 213.101944 5274.549805 245.129044 32930.929688 273.123138 3672.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303371 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h3,7-8,14H,1,4-6H2,2H3,(H,12,16)(H,13,15)(H,17,18)/t7-,8+/m0/s1 INCHIAUX=HDCBALJWOPUAGD-JGVFFNPUSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303371 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303371 SCANS=16061 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303373 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-14(16)17-7-4-5-9(15)13(23)24/h3,6,9-10,20H,2,4-5,7-8,15H2,1H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/b6-3+/t9-,10-/m0/s1 INCHIAUX=CFHICIYRFLTRQH-YEXVBOHQSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303373 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303373 SCANS=16062 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303375 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)18-10(7-20)12(22)19-14(16)17-6-4-5-9(15)13(23)24/h3,9-10,20H,4-7,15H2,1-2H3,(H,18,21)(H,23,24)(H3,16,17,19,22)/b8-3+/t9-,10-/m0/s1 INCHIAUX=GJKNLIFUBXKSMA-JQYSZMLTSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303375 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303375 SCANS=16063 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303378 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)19(14(16)17)7-4-5-9(15)12(22)18-10(8-20)13(23)24/h2,9-10,20H,1,3-8,15H2,(H3,16,17)(H,18,22)(H,23,24)/t9-,10-/m0/s1 INCHIAUX=VDZCIMBEVAFHIP-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303378 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303378 SCANS=16064 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303379 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-alanine_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H18N2O5/c1-5(2)8(11(17)18)13-9(15)6(3)12-10(16)7(4)14/h5-6,8H,1-4H3,(H,12,16)(H,13,15)(H,17,18)/t6-,8-/m0/s1 INCHIAUX=AWESUWAFESXWDP-XPUUQOCRSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303379 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303379 SCANS=16065 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303381 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36+,38-/m1/s1 INCHIAUX=ZXBDGIHUKOUKSQ-KAVYFVQBSA-N PUBMED=AP_190.mzML:scan:3870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303381 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303381 SCANS=16066 52.279812 1809.109985 66.217178 2250.280029 69.07074 2377.080078 72.045181 16240.200195 80.098633 1924.439941 87.625229 1897.420044 95.086082 4893.910156 109.101173 2964.560059 114.091904 5969.589844 128.107193 4550.060059 142.122955 5461.189941 156.138153 2955.149902 170.153107 4110.140137 193.675919 2421.689941 245.226639 2900.889893 308.294647 139491.125 392.50412 2640.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016303383 PEPMASS=651.603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)42-37(34-35(2)3)39(44)41-36(4)40(45)46/h35-37H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=SGXRMCACFYVAAC-BCRBLDSWSA-N PUBMED=AP_190.mzML:scan:3870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303383 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303383 SCANS=16067 52.279812 1809.109985 66.217178 2250.280029 69.07074 2377.080078 72.045181 16240.200195 80.098633 1924.439941 87.625229 1897.420044 95.086082 4893.910156 109.101173 2964.560059 114.091904 5969.589844 128.107193 4550.060059 142.122955 5461.189941 156.138153 2955.149902 170.153107 4110.140137 193.675919 2421.689941 245.226639 2900.889893 308.294647 139491.125 392.50412 2640.110107 END IONS BEGIN IONS TITLE=CCMSLIB00016303385 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-14(16)17-7-4-5-9(15)13(23)24/h2,9-10,20H,1,3-8,15H2,(H,18,21)(H,23,24)(H3,16,17,19,22)/t9-,10-/m0/s1 INCHIAUX=ADOZWPGCBKWXIB-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303385 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303385 SCANS=16068 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303387 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)19-14(16)17-7-4-5-9(15)12(22)18-10(8-20)13(23)24/h2,9-10,20H,1,3-8,15H2,(H,18,22)(H,23,24)(H3,16,17,19,21)/t9-,10-/m0/s1 INCHIAUX=VLSICRJSHPXUFM-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303387 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303387 SCANS=16069 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303389 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-10(8-20)12(22)19-9(13(23)24)5-4-7-17-14(15)16/h2,9-10,20H,1,3-8H2,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t9-,10-/m0/s1 INCHIAUX=AKVIOXMJWUGDRX-UWVGGRQHSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303389 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303389 SCANS=16070 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303391 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-arginine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)19-10(7-20)12(22)18-9(13(23)24)5-4-6-17-14(15)16/h3,9-10,20H,4-7H2,1-2H3,(H,18,22)(H,19,21)(H,23,24)(H4,15,16,17)/b8-3+/t9-,10+/m0/s1 INCHIAUX=RJNVQDCZSOIFBV-PGNDRMTNSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303391 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303391 SCANS=16071 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303393 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-3-8(2)11(21)19-14(16)17-6-4-5-9(15)12(22)18-10(7-20)13(23)24/h3,9-10,20H,4-7,15H2,1-2H3,(H,18,22)(H,23,24)(H3,16,17,19,21)/b8-3+/t9-,10-/m0/s1 INCHIAUX=QOZQTTWFVDPQAW-JQYSZMLTSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303393 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303393 SCANS=16072 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303396 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-4-6(2)9(15)13-8(5-14)10(16)12-7(3)11(17)18/h4,7-8,14H,5H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/b6-4+/t7-,8+/m0/s1 INCHIAUX=XBECSKKFRLPAQU-VJYOWIMYSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303396 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303396 SCANS=16073 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303398 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-serine_L-alanine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)13-8(6-14)10(16)12-7(2)11(17)18/h4-5,7-8,14H,3,6H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/b5-4+/t7-,8+/m0/s1 INCHIAUX=RDLGBKKCPUTDDN-ODAVYXMRSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303398 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303398 SCANS=16074 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303400 PEPMASS=259.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-alanine_L-serine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C11H18N2O5/c1-3-4-5-9(15)12-7(2)10(16)13-8(6-14)11(17)18/h3,7-8,14H,1,4-6H2,2H3,(H,12,15)(H,13,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=AMOXMCUERFISKZ-YUMQZZPRSA-N PUBMED=AP_190.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303400 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303400 SCANS=16075 57.29945 1142.180054 61.853569 1048.219971 70.065979 8144.109863 73.076721 2199.120117 92.736977 1298.75 97.324913 1243.280029 98.097061 5760.569824 114.055412 2650.320068 120.130089 1399.469971 131.064041 7552.109863 139.08638 9175.450195 142.086395 86475.382812 151.348602 1310.050049 157.766083 1238.01001 158.610825 1379.180054 167.081207 10770.660156 170.080978 6852.910156 177.06897 16663.699219 213.087173 1999.359985 213.124237 2361.689941 241.118561 2289.719971 259.110107 10028.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016303402 PEPMASS=291.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-serine_L-valine (known isomers: 8; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O6/c1-7(2)10(12(18)19)14-11(17)8(6-15)13-9(16)4-5-20-3/h7-8,10,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t8-,10-/m0/s1 INCHIAUX=VHZUELOBSSGTQO-WPRPVWTQSA-N PUBMED=AP_190.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303402 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303402 SCANS=16076 56.05032 1965.800049 58.298809 1494.660034 62.401741 1209.439941 63.584019 1238.619995 66.95282 1124.98999 71.959587 1483.349976 74.521477 1310.02002 79.009598 1400.800049 82.065918 1923.25 84.045036 1871.790039 84.076752 2249.98999 84.081459 35684.339844 85.716789 1219.209961 90.055382 1626.189941 90.977058 1412.25 92.507858 1283.47998 92.5532 2536.47998 98.060387 2668.620117 100.076363 7170.640137 110.06031 4157.359863 112.112419 5595.759766 117.320969 1446.150024 118.065483 4472.200195 127.086983 12862.19043 128.070755 45402.101562 129.251541 1380.25 130.06514 16159.049805 132.080948 13845.709961 142.065292 3194.090088 144.080444 5523.459961 146.059998 27570.119141 153.065536 6366.779785 156.101883 116176.507812 159.091629 55247.171875 160.075409 2547.639893 161.059662 2810.139893 168.080734 1978.310059 170.06012 7519.149902 186.091492 11095.589844 187.086212 3752.439941 188.070526 57975.199219 195.089752 1585.98999 199.107758 6325.5 201.999146 1388.130005 205.097504 10802.740234 213.101944 5274.549805 245.129044 32930.929688 273.123138 3672.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016303404 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N(CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)C(=N)N INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)19(14(16)17)7-4-5-9(15)12(22)18-10(8-20)13(23)24/h3,6,9-10,20H,2,4-5,7-8,15H2,1H3,(H3,16,17)(H,18,22)(H,23,24)/b6-3+/t9-,10-/m0/s1 INCHIAUX=IBUGTGANYBMBSG-YEXVBOHQSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303404 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303404 SCANS=16077 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303406 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-arginine_L-serine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C14H25N5O5/c1-2-3-6-11(21)18-9(5-4-7-17-14(15)16)12(22)19-10(8-20)13(23)24/h3,6,9-10,20H,2,4-5,7-8H2,1H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/b6-3+/t9-,10-/m0/s1 INCHIAUX=FBCDCVHOTNNDPR-YEXVBOHQSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303406 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303406 SCANS=16078 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303408 PEPMASS=344.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-arginine_L-threonine (known isomers: 35; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C14H25N5O5/c1-7(2)11(21)18-9(5-4-6-17-14(15)16)12(22)19-10(8(3)20)13(23)24/h8-10,20H,1,4-6H2,2-3H3,(H,18,21)(H,19,22)(H,23,24)(H4,15,16,17)/t8-,9+,10+/m1/s1 INCHIAUX=PZQFOMWPMGQLAE-UTLUCORTSA-N PUBMED=AP_190.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303408 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303408 SCANS=16079 53.769619 1254.719971 67.598747 1298.380005 70.065811 6680.22998 89.060547 1823.670044 98.096931 3174.629883 112.087448 2733.429932 114.055313 2297.820068 133.085541 1890.780029 142.064117 1286.640015 142.086395 27044.509766 158.092712 3993.860107 160.14949 2051.610107 174.506454 1413.439941 175.120483 1736.849976 199.06398 1375.589966 239.102859 2041.189941 344.192963 30627.160156 344.231354 2502.149902 END IONS BEGIN IONS TITLE=CCMSLIB00016303409 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-isoleucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-6-9-10-13(20)18-14(11(4)7-2)16(21)19-15(17(22)23)12(5)8-3/h6,11-12,14-15H,1,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12-,14-,15-/m0/s1 INCHIAUX=WXGOSSMQDVJNHV-JURCDPSOSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303409 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303409 SCANS=16080 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303411 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-isoleucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-12(5)10-15(21)19-14(9-11(3)4)17(22)20-16(18(23)24)13(6)8-2/h11-14,16H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,14-,16-/m0/s1 INCHIAUX=YYKYBSNUGWTZFF-YIGWGJNQSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303411 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303411 SCANS=16081 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303413 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-isoleucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-12(5)10-15(21)19-14(9-11(3)4)17(22)20-16(18(23)24)13(6)8-2/h11-14,16H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t12?,13-,14-,16-/m0/s1 INCHIAUX=YYKYBSNUGWTZFF-YIGWGJNQSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303413 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303413 SCANS=16082 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303416 PEPMASS=424.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O6/c1-11(25)9-16(27)23-15(10-12-4-6-13(26)7-5-12)17(28)24-19(21)22-8-2-3-14(20)18(29)30/h4-7,11,14-15,25-26H,2-3,8-10,20H2,1H3,(H,23,27)(H,29,30)(H3,21,22,24,28)/t11?,14-,15-/m0/s1 INCHIAUX=OWHNWYKQHLSXAC-CNSWMUILSA-N PUBMED=AP_175.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303416 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303416 SCANS=16083 53.002651 1659.859985 69.033859 218556.28125 78.006233 2066.689941 87.044189 124802.992188 89.098808 1629.939941 90.258232 1861.099976 92.691467 1926.839966 95.800774 1723.609985 105.054718 3776.219971 113.059753 462227.625 120.380707 1794.589966 121.729462 1720.859985 131.070343 178367.0625 136.021912 1919.380005 136.723465 1912.079956 142.502487 1778.109985 155.029205 1783.089966 155.070618 17673.410156 160.796616 1847.050049 173.081161 7337.75 217.108276 4446.029785 313.012878 2516.050049 409.112366 2270.830078 432.448578 1770.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303417 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-aspartic acid (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)29-23(20-22(2)3)27(34)30-24(28(35)36)21-26(32)33/h11-12,22-24H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/b12-11-/t23-,24-/m0/s1 INCHIAUX=YFOCNJYOSMIQBL-JKBOYCBVSA-N PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303417 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303417 SCANS=16084 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303419 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-phenylalanine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)16(21-17(22)12(2)3)18(23)20-15(19(24)25)11-14-9-7-6-8-10-14/h6-10,13,15-16H,2,5,11H2,1,3-4H3,(H,20,23)(H,21,22)(H,24,25)/t13-,15+,16-/m1/s1 INCHIAUX=DCOGLUIKCQEOLI-VNQPRFMTSA-N PUBMED=AP_175.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303419 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303419 SCANS=16085 50.812511 1060.589966 57.432941 1125.060059 61.60865 1243.550049 63.811211 1320.459961 67.670853 1165.969971 67.748093 1294.449951 69.033913 1620.069946 69.630524 1584.099976 75.951759 1759.839966 80.948227 1635.319946 83.776497 1277.47998 84.080978 2925.590088 87.100601 1408.77002 92.490379 1433.420044 96.080704 2001.790039 99.209473 1632.949951 102.818672 1483.930054 110.050163 1627.349976 183.776962 1770.540039 214.123337 7940.709961 218.081192 9346.200195 226.085052 1816.780029 232.133514 18543.939453 241.107971 2237.77002 246.148804 4109.890137 256.133789 12393.599609 260.128143 5590.890137 260.162384 2293.909912 273.198059 1749.0 274.144104 59368.988281 288.159546 15336.910156 288.382263 1552.400024 301.190308 7583.77002 302.139069 96208.796875 319.201965 9349.400391 347.196411 30007.910156 366.430786 1984.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016303421 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-proline_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-4-5-6-9-13(19)18-10-7-8-12(18)15(20)17-14(11(2)3)16(21)22/h11-12,14H,4-10H2,1-3H3,(H,17,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=XKJICJCTORASQA-JSGCOSHPSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303421 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303421 SCANS=16086 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303423 PEPMASS=321.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-histidine_L-proline (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-9(2)13(20)18-11(6-10-7-16-8-17-10)14(21)19-5-3-4-12(19)15(22)23/h7-8,11-12H,1,3-6H2,2H3,(H,16,17)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=GMRKGFBAWUZNQX-RYUDHWBXSA-N PUBMED=AP_175.mzML:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303423 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303423 SCANS=16087 64.306297 1453.609985 69.030121 2856.949951 69.033867 53683.859375 69.036873 1088.640015 74.040352 1453.689941 74.573013 1182.819946 84.959877 2086.379883 87.044189 70282.773438 113.059723 142859.328125 113.068024 2951.219971 119.173988 1280.569946 121.495338 1492.699951 131.070251 83367.09375 143.022049 1443.550049 190.933899 2977.600098 200.918304 7074.549805 218.929352 4076.899902 228.914017 3532.51001 256.908447 6428.310059 274.918335 2598.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016303425 PEPMASS=343.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-histidine_L-proline (known isomers: 3; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-9(2)13(20)18-11(6-10-7-16-8-17-10)14(21)19-5-3-4-12(19)15(22)23/h7-8,11-12H,1,3-6H2,2H3,(H,16,17)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=GMRKGFBAWUZNQX-RYUDHWBXSA-N PUBMED=AP_175.mzML:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303425 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303425 SCANS=16088 52.37434 1184.180054 62.967449 1402.219971 66.199707 1328.089966 68.86441 1278.439941 69.033638 2950.139893 82.065376 4577.339844 87.04409 11249.209961 97.899857 1605.050049 101.712891 1441.410034 113.059807 21649.869141 124.654472 1630.689941 127.036552 2828.860107 128.070068 1770.5 131.069839 8543.589844 146.403107 1472.959961 156.101898 6445.72998 156.861664 1510.52002 213.073471 31903.060547 239.088974 23955.289062 343.136627 77545.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016303427 PEPMASS=338.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-histidine_L-proline (known isomers: 5; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-9(2)13(20)18-11(6-10-7-16-8-17-10)14(21)19-5-3-4-12(19)15(22)23/h7-8,11-12H,1,3-6H2,2H3,(H,16,17)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=GMRKGFBAWUZNQX-RYUDHWBXSA-N PUBMED=AP_175.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303427 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303427 SCANS=16089 50.915081 1065.819946 55.01844 1745.73999 61.028809 2476.48999 66.507347 1554.790039 67.776077 1241.47998 69.034019 2190.179932 75.534767 1528.880005 77.324669 1320.51001 78.936096 1621.130005 83.012962 3753.780029 87.043999 1733.329956 89.059799 3246.419922 91.99704 1316.02002 97.028503 17111.689453 98.315697 1478.030029 98.361443 1437.609985 101.570183 1253.329956 103.0392 2492.639893 125.023689 1480.319946 125.059761 3413.129883 129.054367 3647.800049 143.034134 15362.009766 143.07016 3461.129883 144.996765 1395.930054 153.054611 1446.709961 157.04985 5678.819824 157.085968 1702.369995 171.06514 12108.44043 175.06134 1955.089966 175.080795 1357.069946 185.081512 2346.649902 199.097137 2886.709961 203.091309 2909.76001 222.102539 1575.589966 231.122986 7632.100098 289.128265 4082.969971 327.945526 1669.140015 350.19043 1512.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016303429 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-isoleucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-7-10(4)13(18-15(20)12(6)9-3)16(21)19-14(17(22)23)11(5)8-2/h9-11,13-14H,7-8H2,1-6H3,(H,18,20)(H,19,21)(H,22,23)/b12-9+/t10-,11+,13-,14+/m1/s1 INCHIAUX=DYRZVEALMSSKDN-RMXBVXOJSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303429 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303429 SCANS=16090 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303431 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-10(2)8-12(17-14(19)6-7-23-5)15(20)18-13(16(21)22)9-11(3)4/h10-13H,6-9H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=YGDRABCHHXMMMY-STQMWFEESA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303431 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303431 SCANS=16091 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016303433 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-leucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-6-8-9-14(20)19-15(12(5)7-2)16(21)18-13(17(22)23)10-11(3)4/h6,11-13,15H,1,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t12-,13+,15-/m1/s1 INCHIAUX=UYSDQAATQNVSGB-VNHYZAJKSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303433 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303433 SCANS=16092 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303435 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-6-11(4)14(18-13(19)7-8-23-5)15(20)17-12(16(21)22)9-10(2)3/h10-12,14H,6-9H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-,14-/m0/s1 INCHIAUX=QCNKMNFNPXXQMI-OBJOEFQTSA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303435 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303435 SCANS=16093 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016303437 PEPMASS=447.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-aspartate_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C21H38N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-17(25)20(29)22-15(13-18(26)27)19(28)23-16(14-24)21(30)31/h15-17,24-25H,2-14H2,1H3,(H,22,29)(H,23,28)(H,26,27)(H,30,31)/p-1/t15-,16-,17?/m0/s1 INCHIAUX=KEJALCNBPACOAQ-PYNWJHIZSA-M PUBMED=AP_175.mzML:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303437 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303437 SCANS=16094 57.070278 1765.420044 70.870338 1403.73999 83.085312 1662.150024 84.630928 1681.199951 86.561699 1864.060059 90.323471 1684.589966 91.506683 1544.189941 96.090637 1501.829956 105.018356 4617.109863 119.03389 5626.310059 133.049637 19548.369141 134.052841 6280.779785 302.095276 1701.670044 375.942871 1740.77002 447.39151 2612.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016303439 PEPMASS=321.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-histidine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-3-4-5-6-13(20)18-10(2)14(21)19-12(15(22)23)7-11-8-16-9-17-11/h1,8-10,12H,4-7H2,2H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t10-,12-/m0/s1 INCHIAUX=WIEWIXBTHGVTKP-JQWIXIFHSA-N PUBMED=AP_175.mzML:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303439 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303439 SCANS=16095 64.306297 1453.609985 69.030121 2856.949951 69.033867 53683.859375 69.036873 1088.640015 74.040352 1453.689941 74.573013 1182.819946 84.959877 2086.379883 87.044189 70282.773438 113.059723 142859.328125 113.068024 2951.219971 119.173988 1280.569946 121.495338 1492.699951 131.070251 83367.09375 143.022049 1443.550049 190.933899 2977.600098 200.918304 7074.549805 218.929352 4076.899902 228.914017 3532.51001 256.908447 6428.310059 274.918335 2598.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016303441 PEPMASS=343.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-histidine (known isomers: 3; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-3-4-5-6-13(20)18-10(2)14(21)19-12(15(22)23)7-11-8-16-9-17-11/h1,8-10,12H,4-7H2,2H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t10-,12-/m0/s1 INCHIAUX=WIEWIXBTHGVTKP-JQWIXIFHSA-N PUBMED=AP_175.mzML:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303441 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303441 SCANS=16096 52.37434 1184.180054 62.967449 1402.219971 66.199707 1328.089966 68.86441 1278.439941 69.033638 2950.139893 82.065376 4577.339844 87.04409 11249.209961 97.899857 1605.050049 101.712891 1441.410034 113.059807 21649.869141 124.654472 1630.689941 127.036552 2828.860107 128.070068 1770.5 131.069839 8543.589844 146.403107 1472.959961 156.101898 6445.72998 156.861664 1510.52002 213.073471 31903.060547 239.088974 23955.289062 343.136627 77545.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016303443 PEPMASS=338.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-histidine (known isomers: 5; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-3-4-5-6-13(20)18-10(2)14(21)19-12(15(22)23)7-11-8-16-9-17-11/h1,8-10,12H,4-7H2,2H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t10-,12-/m0/s1 INCHIAUX=WIEWIXBTHGVTKP-JQWIXIFHSA-N PUBMED=AP_175.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303443 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303443 SCANS=16097 50.915081 1065.819946 55.01844 1745.73999 61.028809 2476.48999 66.507347 1554.790039 67.776077 1241.47998 69.034019 2190.179932 75.534767 1528.880005 77.324669 1320.51001 78.936096 1621.130005 83.012962 3753.780029 87.043999 1733.329956 89.059799 3246.419922 91.99704 1316.02002 97.028503 17111.689453 98.315697 1478.030029 98.361443 1437.609985 101.570183 1253.329956 103.0392 2492.639893 125.023689 1480.319946 125.059761 3413.129883 129.054367 3647.800049 143.034134 15362.009766 143.07016 3461.129883 144.996765 1395.930054 153.054611 1446.709961 157.04985 5678.819824 157.085968 1702.369995 171.06514 12108.44043 175.06134 1955.089966 175.080795 1357.069946 185.081512 2346.649902 199.097137 2886.709961 203.091309 2909.76001 222.102539 1575.589966 231.122986 7632.100098 289.128265 4082.969971 327.945526 1669.140015 350.19043 1512.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016303446 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-aspartic acid (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)32-28(24(3)5-2)29(36)31-25(30(37)38)23-27(34)35/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/b13-12-/t24-,25+,28-/m1/s1 INCHIAUX=PNJKJRMKEVQTBS-DKUCOZBUSA-N PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303446 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303446 SCANS=16098 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303448 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-leucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C18H34N2O4/c1-7-8-13(6)16(21)19-14(9-11(2)3)17(22)20-15(18(23)24)10-12(4)5/h11-15H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t13?,14-,15-/m0/s1 INCHIAUX=QGZYSSDMIUICPT-FGRDXJNISA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303448 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303448 SCANS=16099 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303449 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-leucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C18H34N2O4/c1-7-8-13(6)16(21)19-14(9-11(2)3)17(22)20-15(18(23)24)10-12(4)5/h11-15H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t13?,14-,15-/m0/s1 INCHIAUX=QGZYSSDMIUICPT-FGRDXJNISA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303449 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303449 SCANS=16100 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303452 PEPMASS=408.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-14(18(27)28)8-5-10-22-19(20)21/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=WBWLTXHCQMSSHK-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303452 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303452 SCANS=16101 65.139503 1577.469971 69.033882 238706.515625 73.065063 22226.619141 87.044159 56455.089844 87.574013 1901.560059 96.6101 1757.719971 105.05471 3857.02002 115.075531 27104.660156 123.181923 1598.030029 133.085892 14564.019531 155.070312 32842.960938 170.943939 1578.859985 173.081284 11809.160156 191.091476 4179.419922 201.112579 4287.029785 219.122711 8664.19043 227.930984 1868.300049 259.1185 2412.149902 324.730652 2112.699951 333.669067 1686.619995 354.251373 2621.429932 372.845703 1786.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016303454 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-proline_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)16(23)19-8-2-3-14(19)15(22)18-13(17(24)25)9-11-4-6-12(21)7-5-11/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=UANDCRPCPCGJEQ-KBPBESRZSA-N PUBMED=AP_175.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303454 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303454 SCANS=16102 50.328678 2841.949951 52.815659 2007.589966 54.016239 2685.22998 58.662861 3370.379883 65.038933 25775.830078 70.065483 3298.22998 71.049477 54186.648438 77.038818 3553.449951 79.798943 2275.800049 81.033882 2537.139893 89.038513 59775.890625 92.049454 19108.210938 95.049026 16868.710938 98.06012 50216.269531 99.03894 3793.639893 99.04406 196859.640625 102.055283 2548.320068 105.044884 3344.590088 106.065536 3180.689941 116.049408 62448.289062 116.057716 2720.919922 116.070587 83614.109375 118.065048 54618.769531 121.064873 7831.939941 131.036499 10721.259766 132.044296 13367.830078 134.060043 40995.488281 143.036331 3256.399902 144.044434 610033.1875 149.047119 18176.339844 153.303253 2413.639893 162.055008 84351.851562 165.126587 4868.799805 169.283813 2625.47998 178.265991 2624.889893 187.999817 13094.820312 188.034241 2154855.5 188.069916 15766.55957 216.04953 22153.390625 216.065689 1251587.0 216.108749 6697.470215 234.076187 236340.71875 250.8694 3241.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016303456 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-alanine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)15-11(8(3)4)12(17)14-9(5)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,17)(H,15,16)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=PHEYTNAINKOFAM-ONGXEEELSA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303456 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303456 SCANS=16103 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303457 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-9-15(21)19-14(18(25)26)11-16(22)20-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14H,2,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b9-3+/t13-,14-/m0/s1 INCHIAUX=KUJRWUYNGWGGCF-AAMHRNTLSA-N PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303457 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303457 SCANS=16104 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303459 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-glutamate (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)32-28(24(2)3)29(36)31-25(30(37)38)22-23-27(34)35/h11-12,24-25,28H,4-10,13-23H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/p-2/b12-11-/t25-,28-/m0/s1 INCHIAUX=AGTGGAYRODXJON-WNNSPIATSA-L PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303459 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303459 SCANS=16105 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303461 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-7-11(6)14(17-12(19)8-9(2)3)15(20)18-13(10(4)5)16(21)22/h9-11,13-14H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13+,14-/m1/s1 INCHIAUX=RKUVMKZJSHYPRE-KWCYVHTRSA-N PUBMED=AP_175.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303461 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303461 SCANS=16106 51.013901 1380.22998 53.002769 4119.580078 53.03915 6236.569824 55.018391 96360.820312 55.02108 3865.830078 55.054779 323833.84375 57.033981 2543.800049 58.06572 5660.370117 58.543251 1463.099976 59.049648 37932.679688 59.052399 3206.76001 60.257309 1418.949951 69.495689 1380.48999 70.188904 1356.150024 72.081146 3273.25 73.065063 6268.459961 74.096649 17058.179688 79.430092 2017.72998 81.070053 5924.589844 83.044159 1952.01001 83.049339 166869.796875 83.716042 1527.599976 85.028526 3413.689941 87.044197 86602.8125 87.049561 3993.790039 91.054321 11027.620117 93.033813 3731.560059 93.069977 8480.849609 95.048981 1910.459961 100.075607 11318.330078 100.112106 14691.070312 101.053093 2036.680054 101.059807 59701.671875 101.066727 1846.819946 101.078949 3639.560059 102.127823 669285.8125 105.054718 44149.75 105.060318 1168.619995 109.064934 16688.419922 119.049103 2683.23999 128.070679 88023.070312 128.080246 3182.060059 128.620728 1769.410034 137.059402 9033.959961 142.123322 3923.840088 143.12645 1802.780029 144.080994 3012.409912 151.075516 5431.859863 155.070435 15281.790039 163.11171 1778.26001 169.086548 2890.330078 182.081146 3885.360107 186.091064 3644.580078 187.097107 3881.879883 188.16478 7055.709961 214.086823 15683.820312 231.190582 2598.959961 255.228073 1770.630005 315.229645 2049.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016303463 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-6-10(4)14(16(22)23)18-15(21)12(7-9(2)3)17-13(20)8-11(5)19/h9-12,14,19H,6-8H2,1-5H3,(H,17,20)(H,18,21)(H,22,23)/t10-,11?,12-,14-/m0/s1 INCHIAUX=HVQBAVRXPIFUAP-XVXXKJFYSA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303463 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303463 SCANS=16107 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016303465 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-6-7-8-13(19)17-12(9-10(2)3)15(20)18-14(11(4)5)16(21)22/h6,10-12,14H,1,7-9H2,2-5H3,(H,17,19)(H,18,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=HWHGCNACHOXQNR-JSGCOSHPSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303465 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303465 SCANS=16108 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303467 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-leucine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-9(2)7-12(17-14(19)11(5)6)15(20)18-13(16(21)22)8-10(3)4/h9-10,12-13H,5,7-8H2,1-4,6H3,(H,17,19)(H,18,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=SHVKKPNLBLZGAI-STQMWFEESA-N PUBMED=AP_175.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303467 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303467 SCANS=16109 52.86882 1364.400024 54.010731 1133.150024 57.953289 1189.829956 58.06567 2553.659912 59.049709 2614.159912 60.773331 1197.560059 62.738369 1181.290039 65.432899 1280.719971 66.393044 1222.060059 69.033882 37883.230469 71.049553 41919.949219 74.096863 2051.899902 81.790787 1386.390015 84.959953 1913.560059 85.498917 1518.430054 87.044067 1631.869995 91.054291 19380.550781 94.410133 1369.959961 99.044098 218347.8125 100.112106 2314.919922 102.127808 72543.546875 102.970169 1844.25 114.055038 59989.640625 134.319839 1447.380005 140.107086 4342.97998 141.109711 1846.040039 142.123383 2754.350098 143.126175 2590.51001 146.56926 1539.109985 149.023224 10384.669922 194.184555 1420.800049 203.882339 1596.26001 208.061142 3324.070068 220.906052 2047.079956 243.877289 1598.540039 246.351456 1458.599976 313.213867 2230.600098 313.267517 6651.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016303469 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-6-10(4)14(18-13(20)8-11(5)19)15(21)17-12(16(22)23)7-9(2)3/h9-12,14,19H,6-8H2,1-5H3,(H,17,21)(H,18,20)(H,22,23)/t10-,11?,12-,14-/m0/s1 INCHIAUX=BIJGCKBPPBIHDB-XVXXKJFYSA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303469 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303469 SCANS=16110 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016303472 PEPMASS=321.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-histidine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-9(2)14(21)19-5-3-4-12(19)13(20)18-11(15(22)23)6-10-7-16-8-17-10/h7-8,11-12H,1,3-6H2,2H3,(H,16,17)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=QUOBJJDLNVLGHU-RYUDHWBXSA-N PUBMED=AP_175.mzML:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303472 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303472 SCANS=16111 64.306297 1453.609985 69.030121 2856.949951 69.033867 53683.859375 69.036873 1088.640015 74.040352 1453.689941 74.573013 1182.819946 84.959877 2086.379883 87.044189 70282.773438 113.059723 142859.328125 113.068024 2951.219971 119.173988 1280.569946 121.495338 1492.699951 131.070251 83367.09375 143.022049 1443.550049 190.933899 2977.600098 200.918304 7074.549805 218.929352 4076.899902 228.914017 3532.51001 256.908447 6428.310059 274.918335 2598.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016303473 PEPMASS=343.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-histidine (known isomers: 3; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-9(2)14(21)19-5-3-4-12(19)13(20)18-11(15(22)23)6-10-7-16-8-17-10/h7-8,11-12H,1,3-6H2,2H3,(H,16,17)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=QUOBJJDLNVLGHU-RYUDHWBXSA-N PUBMED=AP_175.mzML:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303473 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303473 SCANS=16112 52.37434 1184.180054 62.967449 1402.219971 66.199707 1328.089966 68.86441 1278.439941 69.033638 2950.139893 82.065376 4577.339844 87.04409 11249.209961 97.899857 1605.050049 101.712891 1441.410034 113.059807 21649.869141 124.654472 1630.689941 127.036552 2828.860107 128.070068 1770.5 131.069839 8543.589844 146.403107 1472.959961 156.101898 6445.72998 156.861664 1510.52002 213.073471 31903.060547 239.088974 23955.289062 343.136627 77545.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016303475 PEPMASS=338.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-proline_L-histidine (known isomers: 5; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-9(2)14(21)19-5-3-4-12(19)13(20)18-11(15(22)23)6-10-7-16-8-17-10/h7-8,11-12H,1,3-6H2,2H3,(H,16,17)(H,18,20)(H,22,23)/t11-,12-/m0/s1 INCHIAUX=QUOBJJDLNVLGHU-RYUDHWBXSA-N PUBMED=AP_175.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303475 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303475 SCANS=16113 50.915081 1065.819946 55.01844 1745.73999 61.028809 2476.48999 66.507347 1554.790039 67.776077 1241.47998 69.034019 2190.179932 75.534767 1528.880005 77.324669 1320.51001 78.936096 1621.130005 83.012962 3753.780029 87.043999 1733.329956 89.059799 3246.419922 91.99704 1316.02002 97.028503 17111.689453 98.315697 1478.030029 98.361443 1437.609985 101.570183 1253.329956 103.0392 2492.639893 125.023689 1480.319946 125.059761 3413.129883 129.054367 3647.800049 143.034134 15362.009766 143.07016 3461.129883 144.996765 1395.930054 153.054611 1446.709961 157.04985 5678.819824 157.085968 1702.369995 171.06514 12108.44043 175.06134 1955.089966 175.080795 1357.069946 185.081512 2346.649902 199.097137 2886.709961 203.091309 2909.76001 222.102539 1575.589966 231.122986 7632.100098 289.128265 4082.969971 327.945526 1669.140015 350.19043 1512.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016303477 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-valine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)14-7-11(17)15-12(8(2)3)13(18)19/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=SVWFUYNIBDGLME-ACGXKRRESA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303477 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303477 SCANS=16114 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303480 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-aspartic acid (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)30-26(22(3)5-2)27(34)29-23(28(35)36)21-25(32)33/h12-13,22-23,26H,4-11,14-21H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/b13-12-/t22-,23-,26-/m0/s1 INCHIAUX=IJBBNWVBXPLJHG-OQUOSUPGSA-N PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303480 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303480 SCANS=16115 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303482 PEPMASS=424.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-tyrosine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29N5O6/c1-11(25)9-16(27)24-19(21)22-8-2-3-14(20)17(28)23-15(18(29)30)10-12-4-6-13(26)7-5-12/h4-7,11,14-15,25-26H,2-3,8-10,20H2,1H3,(H,23,28)(H,29,30)(H3,21,22,24,27)/t11?,14-,15-/m0/s1 INCHIAUX=GIFXJWCZDCVNCJ-CNSWMUILSA-N PUBMED=AP_175.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303482 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303482 SCANS=16116 53.002651 1659.859985 69.033859 218556.28125 78.006233 2066.689941 87.044189 124802.992188 89.098808 1629.939941 90.258232 1861.099976 92.691467 1926.839966 95.800774 1723.609985 105.054718 3776.219971 113.059753 462227.625 120.380707 1794.589966 121.729462 1720.859985 131.070343 178367.0625 136.021912 1919.380005 136.723465 1912.079956 142.502487 1778.109985 155.029205 1783.089966 155.070618 17673.410156 160.796616 1847.050049 173.081161 7337.75 217.108276 4446.029785 313.012878 2516.050049 409.112366 2270.830078 432.448578 1770.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303483 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_175.mzML:scan:1913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303483 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303483 SCANS=16117 51.781818 1348.880005 63.55603 1411.569946 65.729019 1322.0 72.044693 2562.179932 83.453873 1472.339966 84.346657 1395.859985 88.52459 2118.860107 118.605377 1733.310059 128.106873 6068.640137 152.966614 1623.569946 175.091431 2017.349976 275.419922 2019.219971 278.503448 2483.080078 294.256927 2137.929932 306.367188 1845.930054 335.003845 2196.810059 382.31131 10066.490234 400.322449 3090.909912 436.345337 2188.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016303485 PEPMASS=385.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-leucine_L-valine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C21H40N2O4/c1-6-7-8-9-10-11-12-13-18(24)22-17(14-15(2)3)20(25)23-19(16(4)5)21(26)27/h15-17,19H,6-14H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t17-,19-/m0/s1 INCHIAUX=RYGAFPOXXDCYSR-HKUYNNGSSA-N PUBMED=AP_175.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303485 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303485 SCANS=16118 52.055721 1399.310059 53.002769 1551.170044 54.712029 1460.050049 55.018391 29056.839844 55.05484 7170.709961 57.033989 4916.919922 57.07045 2041.869995 58.065701 4150.77002 67.054657 27980.490234 68.049812 1789.349976 68.617393 1524.27002 69.070236 39529.738281 70.065437 1907.390015 71.049553 4711.290039 71.085716 1456.22998 72.081268 2348.560059 74.096611 8418.679688 79.054489 22072.179688 81.07016 24004.960938 81.659378 1892.130005 83.049156 8230.490234 83.085579 9478.69043 85.064774 2479.780029 87.04422 37120.210938 91.054176 13185.490234 93.069969 28236.839844 95.049294 1980.810059 95.085632 15932.040039 97.028641 4370.069824 97.064842 37202.988281 100.075844 8807.389648 100.112091 7967.709961 101.079521 2263.73999 102.127808 401810.0 105.054649 22405.490234 105.069946 8246.650391 107.048981 3735.969971 107.085587 28798.580078 109.06488 15129.549805 109.101028 9902.490234 109.947563 1782.130005 110.94384 1808.089966 111.080551 9760.389648 114.09169 2399.610107 119.085587 13000.240234 121.101173 3158.709961 123.08004 2313.77002 127.936447 1771.920044 128.96933 1586.709961 129.069794 4517.100098 133.064545 2177.879883 133.10141 6865.600098 135.1064 3853.0 135.116882 100986.023438 137.096405 7083.660156 145.101501 6106.040039 147.079834 2105.959961 147.116959 6462.77002 151.111832 2720.709961 153.114716 2134.350098 153.127487 93066.382812 161.132904 7422.319824 161.145111 2158.330078 165.12796 3043.800049 171.116699 8627.839844 174.198334 2056.209961 179.142563 4274.830078 180.138504 4333.060059 188.16481 3648.699951 189.127335 11448.889648 198.148636 21271.349609 204.098557 1772.719971 207.137985 37316.699219 221.154282 13965.75 232.49324 1954.72998 252.159927 3284.47998 311.581207 1987.790039 325.306671 2726.620117 394.210419 1896.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016303487 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-isoleucine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O4/c1-6-8-10(4)13(18)16-11(5)14(19)17-12(15(20)21)9(3)7-2/h9-12H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t9-,10?,11-,12-/m0/s1 INCHIAUX=JYVIZAYRKNVTSM-XHGCHNAGSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303487 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303487 SCANS=16119 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303489 PEPMASS=408.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-14(18(28)29)8-5-9-22-19(20)21/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=ZNTRYWBHEXFVDS-ZRNAQANOSA-N PUBMED=AP_175.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303489 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303489 SCANS=16120 65.139503 1577.469971 69.033882 238706.515625 73.065063 22226.619141 87.044159 56455.089844 87.574013 1901.560059 96.6101 1757.719971 105.05471 3857.02002 115.075531 27104.660156 123.181923 1598.030029 133.085892 14564.019531 155.070312 32842.960938 170.943939 1578.859985 173.081284 11809.160156 191.091476 4179.419922 201.112579 4287.029785 219.122711 8664.19043 227.930984 1868.300049 259.1185 2412.149902 324.730652 2112.699951 333.669067 1686.619995 354.251373 2621.429932 372.845703 1786.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016303492 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_glycine_L-threonine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)13-6-10(17)14-11(8(3)15)12(18)19/h7-8,11,15H,4-6H2,1-3H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,11+/m1/s1 INCHIAUX=PPQPNSAYBPYHCR-VOXUXLNDSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303492 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303492 SCANS=16121 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016303494 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_glycine_L-valine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H34N2O4/c1-4-5-6-7-8-9-10-11-12-15(21)19-13-16(22)20-17(14(2)3)18(23)24/h14,17H,4-13H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t17-/m0/s1 INCHIAUX=BBIXDHRYHOLZLU-KRWDZBQOSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303494 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303494 SCANS=16122 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303496 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-proline (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-4-5-6-9-13(19)17-14(11(2)3)15(20)18-10-7-8-12(18)16(21)22/h11-12,14H,4-10H2,1-3H3,(H,17,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=ANIAHZRUBRFMPG-JSGCOSHPSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303496 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303496 SCANS=16123 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303498 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_glycine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)12(13(19)14-7-11(17)18)15-10(16)6-8(2)3/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m0/s1 INCHIAUX=ADXVSEOYCUTOCM-CABZTGNLSA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303498 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303498 SCANS=16124 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303500 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-proline_L-alanine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-3-4-5-6-7-10-14(19)18-11-8-9-13(18)15(20)17-12(2)16(21)22/h12-13H,3-11H2,1-2H3,(H,17,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=KJBAZLZTIWXUPS-STQMWFEESA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303500 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303500 SCANS=16125 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303502 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartic acid_L-leucine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)29-23(21-26(32)33)27(34)30-24(28(35)36)20-22(2)3/h11-12,22-24H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/b12-11-/t23-,24-/m0/s1 INCHIAUX=NNCHTQLAXONYQH-JKBOYCBVSA-N PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303502 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303502 SCANS=16126 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303504 PEPMASS=385.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-isoleucine_L-valine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C21H40N2O4/c1-6-8-9-10-11-12-13-14-17(24)22-19(16(5)7-2)20(25)23-18(15(3)4)21(26)27/h15-16,18-19H,6-14H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t16-,18+,19-/m1/s1 INCHIAUX=QRRAHAPFRQPFRY-NZSAHSFTSA-N PUBMED=AP_175.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303504 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303504 SCANS=16127 52.055721 1399.310059 53.002769 1551.170044 54.712029 1460.050049 55.018391 29056.839844 55.05484 7170.709961 57.033989 4916.919922 57.07045 2041.869995 58.065701 4150.77002 67.054657 27980.490234 68.049812 1789.349976 68.617393 1524.27002 69.070236 39529.738281 70.065437 1907.390015 71.049553 4711.290039 71.085716 1456.22998 72.081268 2348.560059 74.096611 8418.679688 79.054489 22072.179688 81.07016 24004.960938 81.659378 1892.130005 83.049156 8230.490234 83.085579 9478.69043 85.064774 2479.780029 87.04422 37120.210938 91.054176 13185.490234 93.069969 28236.839844 95.049294 1980.810059 95.085632 15932.040039 97.028641 4370.069824 97.064842 37202.988281 100.075844 8807.389648 100.112091 7967.709961 101.079521 2263.73999 102.127808 401810.0 105.054649 22405.490234 105.069946 8246.650391 107.048981 3735.969971 107.085587 28798.580078 109.06488 15129.549805 109.101028 9902.490234 109.947563 1782.130005 110.94384 1808.089966 111.080551 9760.389648 114.09169 2399.610107 119.085587 13000.240234 121.101173 3158.709961 123.08004 2313.77002 127.936447 1771.920044 128.96933 1586.709961 129.069794 4517.100098 133.064545 2177.879883 133.10141 6865.600098 135.1064 3853.0 135.116882 100986.023438 137.096405 7083.660156 145.101501 6106.040039 147.079834 2105.959961 147.116959 6462.77002 151.111832 2720.709961 153.114716 2134.350098 153.127487 93066.382812 161.132904 7422.319824 161.145111 2158.330078 165.12796 3043.800049 171.116699 8627.839844 174.198334 2056.209961 179.142563 4274.830078 180.138504 4333.060059 188.16481 3648.699951 189.127335 11448.889648 198.148636 21271.349609 204.098557 1772.719971 207.137985 37316.699219 221.154282 13965.75 232.49324 1954.72998 252.159927 3284.47998 311.581207 1987.790039 325.306671 2726.620117 394.210419 1896.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016303505 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-3-11(2)16(23)19-13(10-15(21)22)17(24)20-14(18(25)26)9-12-7-5-4-6-8-12/h3-8,13-14H,9-10H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/b11-3+/t13-,14-/m0/s1 INCHIAUX=QXJCWWXFIDYLHB-RGUNJIMZSA-N PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303505 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303505 SCANS=16128 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303507 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-leucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-6-8-9-14(20)19-15(12(5)7-2)16(21)18-13(17(22)23)10-11(3)4/h8-9,11-13,15H,6-7,10H2,1-5H3,(H,18,21)(H,19,20)(H,22,23)/b9-8+/t12-,13-,15-/m0/s1 INCHIAUX=GSEOKVPMRMGPHF-SBAGYMOZSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303507 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303507 SCANS=16129 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303509 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-leucine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H28N2O4/c1-7-11(6)13(18-14(19)10(4)5)15(20)17-12(16(21)22)8-9(2)3/h9,11-13H,4,7-8H2,1-3,5-6H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-,13-/m0/s1 INCHIAUX=CNEZWNZWIFSDML-AVGNSLFASA-N PUBMED=AP_175.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303509 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303509 SCANS=16130 52.86882 1364.400024 54.010731 1133.150024 57.953289 1189.829956 58.06567 2553.659912 59.049709 2614.159912 60.773331 1197.560059 62.738369 1181.290039 65.432899 1280.719971 66.393044 1222.060059 69.033882 37883.230469 71.049553 41919.949219 74.096863 2051.899902 81.790787 1386.390015 84.959953 1913.560059 85.498917 1518.430054 87.044067 1631.869995 91.054291 19380.550781 94.410133 1369.959961 99.044098 218347.8125 100.112106 2314.919922 102.127808 72543.546875 102.970169 1844.25 114.055038 59989.640625 134.319839 1447.380005 140.107086 4342.97998 141.109711 1846.040039 142.123383 2754.350098 143.126175 2590.51001 146.56926 1539.109985 149.023224 10384.669922 194.184555 1420.800049 203.882339 1596.26001 208.061142 3324.070068 220.906052 2047.079956 243.877289 1598.540039 246.351456 1458.599976 313.213867 2230.600098 313.267517 6651.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016303511 PEPMASS=385.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-valine_L-isoleucine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C21H40N2O4/c1-6-8-9-10-11-12-13-14-17(24)22-18(15(3)4)20(25)23-19(21(26)27)16(5)7-2/h15-16,18-19H,6-14H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t16-,18-,19-/m0/s1 INCHIAUX=DCORIPZORXBGFQ-WDSOQIARSA-N PUBMED=AP_175.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303511 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303511 SCANS=16131 52.055721 1399.310059 53.002769 1551.170044 54.712029 1460.050049 55.018391 29056.839844 55.05484 7170.709961 57.033989 4916.919922 57.07045 2041.869995 58.065701 4150.77002 67.054657 27980.490234 68.049812 1789.349976 68.617393 1524.27002 69.070236 39529.738281 70.065437 1907.390015 71.049553 4711.290039 71.085716 1456.22998 72.081268 2348.560059 74.096611 8418.679688 79.054489 22072.179688 81.07016 24004.960938 81.659378 1892.130005 83.049156 8230.490234 83.085579 9478.69043 85.064774 2479.780029 87.04422 37120.210938 91.054176 13185.490234 93.069969 28236.839844 95.049294 1980.810059 95.085632 15932.040039 97.028641 4370.069824 97.064842 37202.988281 100.075844 8807.389648 100.112091 7967.709961 101.079521 2263.73999 102.127808 401810.0 105.054649 22405.490234 105.069946 8246.650391 107.048981 3735.969971 107.085587 28798.580078 109.06488 15129.549805 109.101028 9902.490234 109.947563 1782.130005 110.94384 1808.089966 111.080551 9760.389648 114.09169 2399.610107 119.085587 13000.240234 121.101173 3158.709961 123.08004 2313.77002 127.936447 1771.920044 128.96933 1586.709961 129.069794 4517.100098 133.064545 2177.879883 133.10141 6865.600098 135.1064 3853.0 135.116882 100986.023438 137.096405 7083.660156 145.101501 6106.040039 147.079834 2105.959961 147.116959 6462.77002 151.111832 2720.709961 153.114716 2134.350098 153.127487 93066.382812 161.132904 7422.319824 161.145111 2158.330078 165.12796 3043.800049 171.116699 8627.839844 174.198334 2056.209961 179.142563 4274.830078 180.138504 4333.060059 188.16481 3648.699951 189.127335 11448.889648 198.148636 21271.349609 204.098557 1772.719971 207.137985 37316.699219 221.154282 13965.75 232.49324 1954.72998 252.159927 3284.47998 311.581207 1987.790039 325.306671 2726.620117 394.210419 1896.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016303513 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-isoleucine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(29(35)36)23-27(34)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-1/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=NTRYJBXHJVFDQK-ZXFPNEFBSA-M PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303513 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303513 SCANS=16132 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303515 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-leucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H30N2O4/c1-6-7-8-15(20)18-13(9-11(2)3)16(21)19-14(17(22)23)10-12(4)5/h6,11-14H,1,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14-/m0/s1 INCHIAUX=BRAMXDVMPGNYLY-KBPBESRZSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303515 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303515 SCANS=16133 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303518 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_175.mzML:scan:1913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303518 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303518 SCANS=16134 51.781818 1348.880005 63.55603 1411.569946 65.729019 1322.0 72.044693 2562.179932 83.453873 1472.339966 84.346657 1395.859985 88.52459 2118.860107 118.605377 1733.310059 128.106873 6068.640137 152.966614 1623.569946 175.091431 2017.349976 275.419922 2019.219971 278.503448 2483.080078 294.256927 2137.929932 306.367188 1845.930054 335.003845 2196.810059 382.31131 10066.490234 400.322449 3090.909912 436.345337 2188.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016303519 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-threonine_glycine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-7(2)5-9(16)14-11(8(3)15)12(19)13-6-10(17)18/h7-8,11,15H,4-6H2,1-3H3,(H,13,19)(H,14,16)(H,17,18)/t7?,8-,11+/m1/s1 INCHIAUX=SKYFYOGXMIAZDA-VOXUXLNDSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303519 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303519 SCANS=16135 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016303521 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-alanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O4/c1-6-8-10(4)13(18)17-12(9(3)7-2)14(19)16-11(5)15(20)21/h9-12H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10?,11+,12-/m1/s1 INCHIAUX=GYHOJGOOUULYPX-SGUBAKSOSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303521 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303521 SCANS=16136 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303524 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-proline_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-5-11(4)9-13(19)18-8-6-7-12(18)15(20)17-14(10(2)3)16(21)22/h10-12,14H,5-9H2,1-4H3,(H,17,20)(H,21,22)/t11?,12-,14-/m0/s1 INCHIAUX=LYJNHOHIDAEMNC-WGIUUAEBSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303524 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303524 SCANS=16137 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303525 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-leucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H38N2O4/c1-6-8-9-10-11-12-17(23)21-16(13-14(3)4)19(24)22-18(20(25)26)15(5)7-2/h14-16,18H,6-13H2,1-5H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16-,18-/m0/s1 INCHIAUX=IBEYXQFXDAEQFM-BQFCYCMXSA-N PUBMED=AP_175.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303525 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303525 SCANS=16138 53.280338 1615.650024 55.836029 1207.949951 56.553181 1412.849976 57.070461 12170.959961 66.481812 1527.560059 71.049538 33922.390625 74.096901 1600.72998 99.044167 203492.8125 100.111847 1844.329956 102.121078 3059.580078 102.127838 62756.570312 104.413803 1457.969971 109.102074 2252.590088 127.111847 20034.800781 149.239731 1678.349976 171.217682 1526.109985 171.232773 1574.349976 172.133163 12222.740234 210.011642 1770.390015 272.783417 1585.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016303527 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_glycine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(18)15-11(8(2)3)13(19)14-7-10(16)17/h8-9,11H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=GXKZVKMDZPNHBS-UMJHXOGRSA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303527 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303527 SCANS=16139 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303530 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-9(2)7-12(17-13(19)8-10(3)4)15(20)18-14(11(5)6)16(21)22/h9-12,14H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=HFSKOTRBCQQNIS-JSGCOSHPSA-N PUBMED=AP_175.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303530 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303530 SCANS=16140 51.013901 1380.22998 53.002769 4119.580078 53.03915 6236.569824 55.018391 96360.820312 55.02108 3865.830078 55.054779 323833.84375 57.033981 2543.800049 58.06572 5660.370117 58.543251 1463.099976 59.049648 37932.679688 59.052399 3206.76001 60.257309 1418.949951 69.495689 1380.48999 70.188904 1356.150024 72.081146 3273.25 73.065063 6268.459961 74.096649 17058.179688 79.430092 2017.72998 81.070053 5924.589844 83.044159 1952.01001 83.049339 166869.796875 83.716042 1527.599976 85.028526 3413.689941 87.044197 86602.8125 87.049561 3993.790039 91.054321 11027.620117 93.033813 3731.560059 93.069977 8480.849609 95.048981 1910.459961 100.075607 11318.330078 100.112106 14691.070312 101.053093 2036.680054 101.059807 59701.671875 101.066727 1846.819946 101.078949 3639.560059 102.127823 669285.8125 105.054718 44149.75 105.060318 1168.619995 109.064934 16688.419922 119.049103 2683.23999 128.070679 88023.070312 128.080246 3182.060059 128.620728 1769.410034 137.059402 9033.959961 142.123322 3923.840088 143.12645 1802.780029 144.080994 3012.409912 151.075516 5431.859863 155.070435 15281.790039 163.11171 1778.26001 169.086548 2890.330078 182.081146 3885.360107 186.091064 3644.580078 187.097107 3881.879883 188.16478 7055.709961 214.086823 15683.820312 231.190582 2598.959961 255.228073 1770.630005 315.229645 2049.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016303532 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-glutamate (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)29-23(2)27(34)30-24(28(35)36)21-22-26(32)33/h10-11,23-24H,3-9,12-22H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/p-2/b11-10-/t23-,24-/m0/s1 INCHIAUX=NVQTXOVRDRWJAU-XCOSKEMDSA-L PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303532 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303532 SCANS=16141 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303534 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_175.mzML:scan:2584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303534 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303534 SCANS=16142 50.32906 6898.540039 53.039219 4388.580078 62.134399 3772.870117 63.023579 3575.860107 65.038986 29570.179688 77.038834 9375.570312 87.044212 12321.599609 89.038628 89420.351562 89.678139 4733.629883 92.049744 26182.009766 95.049202 17821.289062 101.091904 3983.139893 104.852333 4238.060059 116.049606 114802.226562 118.065208 64442.820312 131.036652 26733.320312 132.044418 17898.5 134.060181 55645.398438 136.800201 3859.320068 144.044525 770762.4375 149.047501 26373.660156 151.160126 3786.870117 162.055191 96734.5625 162.628952 5523.830078 187.999634 14732.839844 188.034409 2316463.75 199.094986 9744.980469 206.046555 4719.700195 209.116394 4843.02002 216.065842 609888.6875 218.798355 4497.830078 237.110962 5110.879883 239.749527 4075.459961 255.120773 33484.210938 255.734009 4780.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016303535 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_glycine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)19-14(17(24)18-11-16(22)23)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,24)(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=VWGBEIMGOPMOIP-AWEZNQCLSA-N PUBMED=AP_175.mzML:scan:2755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303535 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303535 SCANS=16143 50.14748 1513.329956 52.670712 1438.420044 53.03904 2640.879883 54.500019 3524.790039 55.018532 3173.669922 55.054798 25155.050781 57.125011 1414.170044 58.662949 1931.050049 63.023521 2133.639893 65.039093 32930.269531 77.038818 4711.140137 80.948151 2727.219971 83.049347 88960.65625 89.034477 1205.410034 89.038651 91849.132812 89.044212 3763.879883 92.049492 21548.630859 95.049248 20829.710938 100.075752 4527.779785 103.041687 2329.050049 105.044739 5490.109863 111.04409 2974.449951 113.864738 2121.25 116.04953 81806.71875 118.065163 54603.679688 122.97538 1900.97998 128.505356 2152.97998 131.036804 11394.980469 132.044479 14440.900391 134.052139 1459.119995 134.060074 58812.46875 144.044525 636398.625 149.047211 23842.369141 162.055145 78387.0 162.068741 3903.330078 162.588409 2420.27002 184.628296 2020.300049 185.703156 1654.170044 187.998825 10333.830078 188.034363 1624353.125 188.061478 9810.620117 188.069153 9081.549805 188.131607 1928.069946 206.044952 5383.149902 206.60701 2026.060059 216.065811 323986.59375 229.059708 2862.75 255.746567 4477.5 295.255676 1767.859985 301.029602 2700.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016303537 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-leucine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(23-28(34)35)29(36)32-26(30(37)38)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/p-1/b12-11-/t25-,26-/m0/s1 INCHIAUX=QXIPFTKKWSHYIH-MRMKNCAQSA-M PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303537 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303537 SCANS=16144 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303539 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-aspartate_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-9-15(21)19-13(11-16(22)23)17(24)20-14(18(25)26)10-12-7-5-4-6-8-12/h3-9,13-14H,2,10-11H2,1H3,(H,19,21)(H,20,24)(H,22,23)(H,25,26)/p-1/b9-3+/t13-,14-/m0/s1 INCHIAUX=QXKFSOCGUKPUOS-AAMHRNTLSA-M PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303539 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303539 SCANS=16145 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303541 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H26N2O4/c1-8(2)6-11(16-12(17)7-9(3)4)13(18)15-10(5)14(19)20/h8-11H,6-7H2,1-5H3,(H,15,18)(H,16,17)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=FXAZTXUTGRQVGQ-QWRGUYRKSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303541 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303541 SCANS=16146 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016303543 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-alanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h10-11,13H,5-9H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11+,13-/m1/s1 INCHIAUX=RJHORHYFVJGZPG-NTZNESFSSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303543 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303543 SCANS=16147 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303545 PEPMASS=338.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-histidine_L-valine (known isomers: 5; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H20N4O4/c1-4-5-12(20)18-11(6-10-7-16-8-17-10)14(21)19-13(9(2)3)15(22)23/h7-9,11,13H,6H2,1-3H3,(H,16,17)(H,18,20)(H,19,21)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=JYYVRQDISKHRKW-AAEUAGOBSA-N PUBMED=AP_175.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303545 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303545 SCANS=16148 50.915081 1065.819946 55.01844 1745.73999 61.028809 2476.48999 66.507347 1554.790039 67.776077 1241.47998 69.034019 2190.179932 75.534767 1528.880005 77.324669 1320.51001 78.936096 1621.130005 83.012962 3753.780029 87.043999 1733.329956 89.059799 3246.419922 91.99704 1316.02002 97.028503 17111.689453 98.315697 1478.030029 98.361443 1437.609985 101.570183 1253.329956 103.0392 2492.639893 125.023689 1480.319946 125.059761 3413.129883 129.054367 3647.800049 143.034134 15362.009766 143.07016 3461.129883 144.996765 1395.930054 153.054611 1446.709961 157.04985 5678.819824 157.085968 1702.369995 171.06514 12108.44043 175.06134 1955.089966 175.080795 1357.069946 185.081512 2346.649902 199.097137 2886.709961 203.091309 2909.76001 222.102539 1575.589966 231.122986 7632.100098 289.128265 4082.969971 327.945526 1669.140015 350.19043 1512.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016303547 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-isoleucine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-6-8-9-12(19)17-13(10(3)4)15(20)18-14(16(21)22)11(5)7-2/h8-11,13-14H,6-7H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/b9-8+/t11-,13-,14-/m0/s1 INCHIAUX=MFFJSMFJKVYXFF-VROOWZPBSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303547 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303547 SCANS=16149 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303550 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-leucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H30N2O4/c1-6-7-8-15(20)18-13(9-11(2)3)16(21)19-14(17(22)23)10-12(4)5/h7-8,11-14H,6,9-10H2,1-5H3,(H,18,20)(H,19,21)(H,22,23)/b8-7+/t13-,14-/m0/s1 INCHIAUX=JQVOFGGRKDTAFD-SWICKSTGSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303550 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303550 SCANS=16150 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303552 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-leucine_L-isoleucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-6-8-9-14(20)18-13(10-11(3)4)16(21)19-15(17(22)23)12(5)7-2/h6,11-13,15H,1,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=VXOFYGVNMMISJN-YDHLFZDLSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303552 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303552 SCANS=16151 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303554 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-leucine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C16H28N2O4/c1-7-11(6)13(18-14(19)10(4)5)15(20)17-12(16(21)22)8-9(2)3/h9,11-13H,4,7-8H2,1-3,5-6H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12+,13-/m1/s1 INCHIAUX=CNEZWNZWIFSDML-FRRDWIJNSA-N PUBMED=AP_175.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303554 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303554 SCANS=16152 52.86882 1364.400024 54.010731 1133.150024 57.953289 1189.829956 58.06567 2553.659912 59.049709 2614.159912 60.773331 1197.560059 62.738369 1181.290039 65.432899 1280.719971 66.393044 1222.060059 69.033882 37883.230469 71.049553 41919.949219 74.096863 2051.899902 81.790787 1386.390015 84.959953 1913.560059 85.498917 1518.430054 87.044067 1631.869995 91.054291 19380.550781 94.410133 1369.959961 99.044098 218347.8125 100.112106 2314.919922 102.127808 72543.546875 102.970169 1844.25 114.055038 59989.640625 134.319839 1447.380005 140.107086 4342.97998 141.109711 1846.040039 142.123383 2754.350098 143.126175 2590.51001 146.56926 1539.109985 149.023224 10384.669922 194.184555 1420.800049 203.882339 1596.26001 208.061142 3324.070068 220.906052 2047.079956 243.877289 1598.540039 246.351456 1458.599976 313.213867 2230.600098 313.267517 6651.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016303556 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(14-9(16)5-7(3)15)11(17)13-8(4)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=GIXWXSKASCQYCA-CFGJQEBVSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303556 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303556 SCANS=16153 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016303558 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-proline_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-5-7-11(4)15(20)18-9-6-8-12(18)14(19)17-13(10(2)3)16(21)22/h10-13H,5-9H2,1-4H3,(H,17,19)(H,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=DEQBJLZXVLAXJT-SPOOISQMSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303558 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303558 SCANS=16154 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303560 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-7-8-11(6)14(19)17-12(9(2)3)15(20)18-13(10(4)5)16(21)22/h9-13H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=KLRXGSJNEQVURK-SPOOISQMSA-N PUBMED=AP_175.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303560 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303560 SCANS=16155 51.013901 1380.22998 53.002769 4119.580078 53.03915 6236.569824 55.018391 96360.820312 55.02108 3865.830078 55.054779 323833.84375 57.033981 2543.800049 58.06572 5660.370117 58.543251 1463.099976 59.049648 37932.679688 59.052399 3206.76001 60.257309 1418.949951 69.495689 1380.48999 70.188904 1356.150024 72.081146 3273.25 73.065063 6268.459961 74.096649 17058.179688 79.430092 2017.72998 81.070053 5924.589844 83.044159 1952.01001 83.049339 166869.796875 83.716042 1527.599976 85.028526 3413.689941 87.044197 86602.8125 87.049561 3993.790039 91.054321 11027.620117 93.033813 3731.560059 93.069977 8480.849609 95.048981 1910.459961 100.075607 11318.330078 100.112106 14691.070312 101.053093 2036.680054 101.059807 59701.671875 101.066727 1846.819946 101.078949 3639.560059 102.127823 669285.8125 105.054718 44149.75 105.060318 1168.619995 109.064934 16688.419922 119.049103 2683.23999 128.070679 88023.070312 128.080246 3182.060059 128.620728 1769.410034 137.059402 9033.959961 142.123322 3923.840088 143.12645 1802.780029 144.080994 3012.409912 151.075516 5431.859863 155.070435 15281.790039 163.11171 1778.26001 169.086548 2890.330078 182.081146 3885.360107 186.091064 3644.580078 187.097107 3881.879883 188.16478 7055.709961 214.086823 15683.820312 231.190582 2598.959961 255.228073 1770.630005 315.229645 2049.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016303562 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_glycine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-8(2)5-10(13(19)14-7-12(17)18)15-11(16)6-9(3)4/h8-10H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1 INCHIAUX=MUYPLBXUPKBGPF-JTQLQIEISA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303562 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303562 SCANS=16156 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303563 PEPMASS=424.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-tyrosine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29N5O6/c1-30-10-8-16(26)23-14(3-2-9-22-19(20)21)17(27)24-15(18(28)29)11-12-4-6-13(25)7-5-12/h4-7,14-15,25H,2-3,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=QAUAHEKPZKTLFQ-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303563 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303563 SCANS=16157 53.002651 1659.859985 69.033859 218556.28125 78.006233 2066.689941 87.044189 124802.992188 89.098808 1629.939941 90.258232 1861.099976 92.691467 1926.839966 95.800774 1723.609985 105.054718 3776.219971 113.059753 462227.625 120.380707 1794.589966 121.729462 1720.859985 131.070343 178367.0625 136.021912 1919.380005 136.723465 1912.079956 142.502487 1778.109985 155.029205 1783.089966 155.070618 17673.410156 160.796616 1847.050049 173.081161 7337.75 217.108276 4446.029785 313.012878 2516.050049 409.112366 2270.830078 432.448578 1770.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303565 PEPMASS=279.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-proline_L-proline (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-2-5-12(17)15-8-3-6-10(15)13(18)16-9-4-7-11(16)14(19)20/h10-11H,3-4,6-9H2,1H3,(H,19,20)/t10-,11-/m0/s1 INCHIAUX=DWGJAGFKEFELET-QWRGUYRKSA-N PUBMED=AP_175.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303565 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303565 SCANS=16158 55.018372 25031.880859 57.07048 4028.48999 65.039124 1516.780029 69.033913 15329.110352 74.096733 1891.290039 79.01181 1383.189941 80.948051 10192.55957 90.033897 2510.449951 91.054352 1269.189941 103.054657 2890.399902 120.044533 7417.02002 121.028374 4223.959961 128.049728 2969.830078 130.065277 8542.969727 132.044037 7528.140137 132.080994 3730.189941 142.065231 4467.080078 146.023758 86529.5 146.041199 2034.609985 146.060196 26892.810547 149.023499 86338.34375 156.044601 13280.349609 160.075775 8895.290039 162.055115 70827.976562 162.068756 2857.689941 170.06015 17343.669922 174.02449 3960.810059 174.055161 782012.875 174.087173 5848.319824 188.070786 130978.742188 216.065826 170733.8125 234.076767 5154.120117 262.108643 14446.730469 279.093079 2426.899902 279.122528 2004.819946 285.255951 1977.430054 END IONS BEGIN IONS TITLE=CCMSLIB00016303568 PEPMASS=408.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-15(12-13-6-3-2-4-7-13)17(26)24-19(21)22-10-5-8-14(20)18(27)28/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,25)(H,27,28)(H3,21,22,24,26)/t14-,15-/m0/s1 INCHIAUX=JXTYVGXALNPHSX-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303568 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303568 SCANS=16159 65.139503 1577.469971 69.033882 238706.515625 73.065063 22226.619141 87.044159 56455.089844 87.574013 1901.560059 96.6101 1757.719971 105.05471 3857.02002 115.075531 27104.660156 123.181923 1598.030029 133.085892 14564.019531 155.070312 32842.960938 170.943939 1578.859985 173.081284 11809.160156 191.091476 4179.419922 201.112579 4287.029785 219.122711 8664.19043 227.930984 1868.300049 259.1185 2412.149902 324.730652 2112.699951 333.669067 1686.619995 354.251373 2621.429932 372.845703 1786.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016303569 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-leucine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-8(2)5-10(13(18)19)15-12(17)7-14-11(16)6-9(3)4/h8-10H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=QCBLNQQAKYEDCL-JTQLQIEISA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303569 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303569 SCANS=16160 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303571 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-proline (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-3-4-5-6-7-10-14(19)17-12(2)15(20)18-11-8-9-13(18)16(21)22/h12-13H,3-11H2,1-2H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=ZDPDIQJQFPEOCO-STQMWFEESA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303571 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303571 SCANS=16161 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303573 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-7-11(6)14(19)17-12(8-9(2)3)15(20)18-13(10(4)5)16(21)22/h7,9-10,12-13H,8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/b11-7+/t12-,13-/m0/s1 INCHIAUX=SOOWDVWMAPSYKL-XBJLJFKASA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303573 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303573 SCANS=16162 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303576 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-23(27(33)34)20-21-25(32)30-26(22(2)3)28(35)36/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/p-1/b12-11-/t23-,26-/m0/s1 INCHIAUX=MLHOGWCHSPWZNL-DZLQFSGCSA-M PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303576 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303576 SCANS=16163 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303577 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-leucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C18H34N2O4/c1-7-13(6)10-16(21)19-14(8-11(2)3)17(22)20-15(18(23)24)9-12(4)5/h11-15H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t13?,14-,15-/m0/s1 INCHIAUX=UDUSJZRHDYFOMV-FGRDXJNISA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303577 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303577 SCANS=16164 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303579 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-leucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C18H34N2O4/c1-7-13(6)10-16(21)19-14(8-11(2)3)17(22)20-15(18(23)24)9-12(4)5/h11-15H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t13?,14-,15-/m0/s1 INCHIAUX=UDUSJZRHDYFOMV-FGRDXJNISA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303579 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303579 SCANS=16165 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303581 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-leucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-12(5)10-15(21)20-16(13(6)8-2)17(22)19-14(18(23)24)9-11(3)4/h11-14,16H,7-10H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,14+,16-/m1/s1 INCHIAUX=KIVXMNDZNMMKMX-NQKGRLOXSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303581 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303581 SCANS=16166 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303584 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-leucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-12(5)10-15(21)20-16(13(6)8-2)17(22)19-14(18(23)24)9-11(3)4/h11-14,16H,7-10H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,14+,16-/m1/s1 INCHIAUX=KIVXMNDZNMMKMX-NQKGRLOXSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303584 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303584 SCANS=16167 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303586 PEPMASS=447.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-aspartic acid_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O INCHI=InChI=1S/C21H38N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-17(25)19(27)23-15(20(28)29)13-18(26)22-16(14-24)21(30)31/h15-17,24-25H,2-14H2,1H3,(H,22,26)(H,23,27)(H,28,29)(H,30,31)/t15-,16-,17?/m0/s1 INCHIAUX=SFXXQGULYURFOP-PYNWJHIZSA-N PUBMED=AP_175.mzML:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303586 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303586 SCANS=16168 57.070278 1765.420044 70.870338 1403.73999 83.085312 1662.150024 84.630928 1681.199951 86.561699 1864.060059 90.323471 1684.589966 91.506683 1544.189941 96.090637 1501.829956 105.018356 4617.109863 119.03389 5626.310059 133.049637 19548.369141 134.052841 6280.779785 302.095276 1701.670044 375.942871 1740.77002 447.39151 2612.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016303588 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C16H28N2O4/c1-6-8-9-12(19)17-14(11(5)7-2)15(20)18-13(10(3)4)16(21)22/h6,10-11,13-14H,1,7-9H2,2-5H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-,14-/m0/s1 INCHIAUX=NVYIFSFVCCGQCP-UBHSHLNASA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303588 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303588 SCANS=16169 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303590 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303590 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303590 SCANS=16170 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303592 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-alanine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)20-15(2)18(23)21-14-11-12-16(21)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=HYUBOPVAKNQBSL-HOTGVXAUSA-N PUBMED=AP_175.mzML:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303592 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303592 SCANS=16171 50.04797 1368.890015 50.273949 1760.939941 50.83218 1324.540039 56.050018 3331.5 58.06554 1947.97998 61.187618 1513.880005 70.065437 8211.860352 71.073219 5112.589844 71.754982 1304.280029 72.081078 12386.450195 79.054314 2207.370117 80.049828 2085.040039 82.065102 2153.050049 84.081009 22158.089844 86.096687 7401.359863 92.000076 1769.069946 93.395149 1462.569946 94.065422 2636.090088 96.080772 4449.52002 100.112198 6147.939941 100.156967 1699.869995 102.127747 1738.72998 108.044441 10676.120117 108.080757 5310.720215 110.060173 2597.149902 110.096092 2146.76001 114.625008 1652.119995 116.181473 2284.810059 118.45507 1802.530029 122.060127 8313.870117 122.096359 6520.930176 124.075897 14463.469727 124.111801 2702.409912 126.091003 4109.040039 132.081146 2098.919922 134.060547 8184.490234 134.096588 8774.55957 136.039597 2637.25 136.075455 11136.980469 137.070984 2776.649902 138.091293 5069.560059 140.106903 3353.879883 148.075745 6322.029785 149.084549 1675.170044 149.249786 1604.890015 150.055771 1567.969971 150.091263 13873.429688 151.06282 39830.691406 151.086472 1900.619995 151.123505 2417.719971 152.070801 10440.25 152.106842 5802.209961 162.091415 13459.900391 165.102432 11838.790039 166.110214 9760.400391 167.117508 3021.22998 175.085663 1825.719971 176.070358 9782.280273 176.094543 4107.410156 177.079437 1964.880005 177.102707 6706.600098 177.13826 3835.330078 178.086945 2493.52002 179.117935 45991.0 180.102081 2836.040039 181.133606 5123.060059 190.109924 4443.580078 192.139053 1837.97998 193.097351 40964.539062 193.133347 4697.029785 194.105087 44860.390625 194.14122 3767.51001 195.113129 6086.959961 195.149445 13706.269531 205.133774 89432.351562 207.111954 2216.850098 219.150772 1847.280029 222.136505 105752.21875 222.16925 2360.030029 223.144409 74793.640625 224.09201 7713.830078 235.179962 3813.939941 251.147675 1871.349976 251.175491 14021.549805 252.123352 2531.679932 263.211761 2708.429932 295.165588 308216.96875 324.204254 8835.719727 350.166412 1920.790039 353.245087 21048.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016303594 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-isoleucine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-5-11(4)14(16(21)22)17-15(20)12-7-6-8-18(12)13(19)9-10(2)3/h10-12,14H,5-9H2,1-4H3,(H,17,20)(H,21,22)/t11-,12-,14-/m0/s1 INCHIAUX=PSVUFLRTUAMYND-OBJOEFQTSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303594 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303594 SCANS=16172 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303596 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-valine_L-leucine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-6-7-8-13(19)18-14(11(4)5)15(20)17-12(16(21)22)9-10(2)3/h7-8,10-12,14H,6,9H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/b8-7+/t12-,14-/m0/s1 INCHIAUX=YFBOUARQORGSJG-FCSZMHKNSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303596 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303596 SCANS=16173 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303598 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-valine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-6-9(4)12(17)14-7-10(16)15-11(8(2)3)13(18)19/h8-9,11H,5-7H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)/t9?,11-/m0/s1 INCHIAUX=UMQPUWZTGDWHDN-UMJHXOGRSA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303598 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303598 SCANS=16174 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303600 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-isoleucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-7-11(5)14(17(22)23)19-16(21)13(9-10(3)4)18-15(20)12(6)8-2/h8,10-11,13-14H,7,9H2,1-6H3,(H,18,20)(H,19,21)(H,22,23)/b12-8+/t11-,13-,14-/m0/s1 INCHIAUX=XNBFVBYLSISAOJ-ZRYOWNSCSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303600 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303600 SCANS=16175 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303602 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-leucine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCOC)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-6-11(4)14(16(21)22)18-15(20)12(9-10(2)3)17-13(19)7-8-23-5/h10-12,14H,6-9H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-,14-/m0/s1 INCHIAUX=FZMQPTFWEGUEAI-OBJOEFQTSA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303602 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303602 SCANS=16176 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016303604 PEPMASS=385.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-isoleucine_L-valine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C21H40N2O4/c1-6-8-9-10-11-12-13-14-17(24)22-19(16(5)7-2)20(25)23-18(15(3)4)21(26)27/h15-16,18-19H,6-14H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t16-,18-,19-/m0/s1 INCHIAUX=QRRAHAPFRQPFRY-WDSOQIARSA-N PUBMED=AP_175.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303604 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303604 SCANS=16177 52.055721 1399.310059 53.002769 1551.170044 54.712029 1460.050049 55.018391 29056.839844 55.05484 7170.709961 57.033989 4916.919922 57.07045 2041.869995 58.065701 4150.77002 67.054657 27980.490234 68.049812 1789.349976 68.617393 1524.27002 69.070236 39529.738281 70.065437 1907.390015 71.049553 4711.290039 71.085716 1456.22998 72.081268 2348.560059 74.096611 8418.679688 79.054489 22072.179688 81.07016 24004.960938 81.659378 1892.130005 83.049156 8230.490234 83.085579 9478.69043 85.064774 2479.780029 87.04422 37120.210938 91.054176 13185.490234 93.069969 28236.839844 95.049294 1980.810059 95.085632 15932.040039 97.028641 4370.069824 97.064842 37202.988281 100.075844 8807.389648 100.112091 7967.709961 101.079521 2263.73999 102.127808 401810.0 105.054649 22405.490234 105.069946 8246.650391 107.048981 3735.969971 107.085587 28798.580078 109.06488 15129.549805 109.101028 9902.490234 109.947563 1782.130005 110.94384 1808.089966 111.080551 9760.389648 114.09169 2399.610107 119.085587 13000.240234 121.101173 3158.709961 123.08004 2313.77002 127.936447 1771.920044 128.96933 1586.709961 129.069794 4517.100098 133.064545 2177.879883 133.10141 6865.600098 135.1064 3853.0 135.116882 100986.023438 137.096405 7083.660156 145.101501 6106.040039 147.079834 2105.959961 147.116959 6462.77002 151.111832 2720.709961 153.114716 2134.350098 153.127487 93066.382812 161.132904 7422.319824 161.145111 2158.330078 165.12796 3043.800049 171.116699 8627.839844 174.198334 2056.209961 179.142563 4274.830078 180.138504 4333.060059 188.16481 3648.699951 189.127335 11448.889648 198.148636 21271.349609 204.098557 1772.719971 207.137985 37316.699219 221.154282 13965.75 232.49324 1954.72998 252.159927 3284.47998 311.581207 1987.790039 325.306671 2726.620117 394.210419 1896.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016303606 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-isoleucine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/p-1/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=DWPKBDNBNDPSPW-ZXFPNEFBSA-M PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303606 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303606 SCANS=16178 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303608 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-valine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-7(2)6-10(16)14-9(5)12(17)15-11(8(3)4)13(18)19/h7-9,11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)/t9-,11-/m0/s1 INCHIAUX=SOMMTHFCSBRKMW-ONGXEEELSA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303608 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303608 SCANS=16179 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303610 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-threonine_glycine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(18)14-10(8(3)15)12(19)13-6-9(16)17/h7-8,10,15H,4-6H2,1-3H3,(H,13,19)(H,14,18)(H,16,17)/t7?,8-,10+/m1/s1 INCHIAUX=RMURKYZVTUZHNM-VWHDNNRLSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303610 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303610 SCANS=16180 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016303612 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-leucine_L-leucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C17H30N2O4/c1-7-12(6)15(20)18-13(8-10(2)3)16(21)19-14(17(22)23)9-11(4)5/h7,10-11,13-14H,8-9H2,1-6H3,(H,18,20)(H,19,21)(H,22,23)/b12-7+/t13-,14-/m0/s1 INCHIAUX=GIFAHMWLZBBSRT-DUYRLRNSSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303612 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303612 SCANS=16181 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303614 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-alanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O4/c1-6-9(3)8-12(18)17-13(10(4)7-2)14(19)16-11(5)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t9?,10-,11-,13-/m0/s1 INCHIAUX=WOJNJNWDNTXKED-KSSGMAKTSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303614 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303614 SCANS=16182 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303616 PEPMASS=390.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-arginine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N5O4/c1-12(2)16(25)23-14(9-6-10-22-19(20)21)17(26)24-15(18(27)28)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=OYAFKSGWYCOLTG-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303616 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303616 SCANS=16183 55.423672 1358.780029 55.51292 1333.329956 62.879478 1328.449951 69.033882 61069.398438 69.82547 1385.569946 72.044746 71303.65625 72.04808 1473.300049 87.04425 8894.620117 110.982368 1692.569946 114.0914 83724.523438 126.515587 1445.150024 132.102203 10143.80957 155.070328 3623.919922 200.127838 2879.530029 218.139938 2590.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016303618 PEPMASS=408.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24-19(21)22-9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,27)(H,28,29)(H3,21,22,24,26)/t12?,14-,15-/m0/s1 INCHIAUX=ZBWHETKYOKZTEK-ZRNAQANOSA-N PUBMED=AP_175.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303618 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303618 SCANS=16184 65.139503 1577.469971 69.033882 238706.515625 73.065063 22226.619141 87.044159 56455.089844 87.574013 1901.560059 96.6101 1757.719971 105.05471 3857.02002 115.075531 27104.660156 123.181923 1598.030029 133.085892 14564.019531 155.070312 32842.960938 170.943939 1578.859985 173.081284 11809.160156 191.091476 4179.419922 201.112579 4287.029785 219.122711 8664.19043 227.930984 1868.300049 259.1185 2412.149902 324.730652 2112.699951 333.669067 1686.619995 354.251373 2621.429932 372.845703 1786.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016303620 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-isoleucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-6-9-10-13(20)18-14(11(4)7-2)16(21)19-15(17(22)23)12(5)8-3/h9-12,14-15H,6-8H2,1-5H3,(H,18,20)(H,19,21)(H,22,23)/b10-9+/t11-,12+,14-,15+/m1/s1 INCHIAUX=AUGPXXZAWPXIKA-UZPYPXLQSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303620 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303620 SCANS=16185 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303622 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-phenylalanine_L-aspartic acid (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-3-11(2)16(23)19-13(9-12-7-5-4-6-8-12)17(24)20-14(18(25)26)10-15(21)22/h3-8,13-14H,9-10H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/b11-3+/t13-,14-/m0/s1 INCHIAUX=HVBWATPKHHQXBD-RGUNJIMZSA-N PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303622 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303622 SCANS=16186 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303624 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartate_L-isoleucine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)29-23(21-25(32)33)27(34)30-26(28(35)36)22(3)5-2/h12-13,22-23,26H,4-11,14-21H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/p-1/b13-12-/t22-,23-,26-/m0/s1 INCHIAUX=CHPRXIMDAUNHEX-OQUOSUPGSA-M PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303624 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303624 SCANS=16187 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303626 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C16H28N2O4/c1-6-8-9-12(19)17-14(11(5)7-2)15(20)18-13(10(3)4)16(21)22/h6,10-11,13-14H,1,7-9H2,2-5H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13+,14-/m1/s1 INCHIAUX=NVYIFSFVCCGQCP-KWCYVHTRSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303626 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303626 SCANS=16188 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303628 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-isoleucine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)16(19(24)25)21-18(23)15(20-17(22)12(2)3)11-14-9-7-6-8-10-14/h6-10,13,15-16H,2,5,11H2,1,3-4H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1 INCHIAUX=KLZIBJFKOPLNTM-BPUTZDHNSA-N PUBMED=AP_175.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303628 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303628 SCANS=16189 50.812511 1060.589966 57.432941 1125.060059 61.60865 1243.550049 63.811211 1320.459961 67.670853 1165.969971 67.748093 1294.449951 69.033913 1620.069946 69.630524 1584.099976 75.951759 1759.839966 80.948227 1635.319946 83.776497 1277.47998 84.080978 2925.590088 87.100601 1408.77002 92.490379 1433.420044 96.080704 2001.790039 99.209473 1632.949951 102.818672 1483.930054 110.050163 1627.349976 183.776962 1770.540039 214.123337 7940.709961 218.081192 9346.200195 226.085052 1816.780029 232.133514 18543.939453 241.107971 2237.77002 246.148804 4109.890137 256.133789 12393.599609 260.128143 5590.890137 260.162384 2293.909912 273.198059 1749.0 274.144104 59368.988281 288.159546 15336.910156 288.382263 1552.400024 301.190308 7583.77002 302.139069 96208.796875 319.201965 9349.400391 347.196411 30007.910156 366.430786 1984.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016303630 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_glycine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)6-10(16)15-12(8(2)3)13(19)14-7-11(17)18/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9?,12-/m0/s1 INCHIAUX=OFHSWZJECRFDSO-ACGXKRRESA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303630 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303630 SCANS=16190 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303632 PEPMASS=408.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)23-14(8-5-10-22-19(20)21)17(26)24-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=CBSORKJJMWWFCE-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303632 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303632 SCANS=16191 65.139503 1577.469971 69.033882 238706.515625 73.065063 22226.619141 87.044159 56455.089844 87.574013 1901.560059 96.6101 1757.719971 105.05471 3857.02002 115.075531 27104.660156 123.181923 1598.030029 133.085892 14564.019531 155.070312 32842.960938 170.943939 1578.859985 173.081284 11809.160156 191.091476 4179.419922 201.112579 4287.029785 219.122711 8664.19043 227.930984 1868.300049 259.1185 2412.149902 324.730652 2112.699951 333.669067 1686.619995 354.251373 2621.429932 372.845703 1786.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016303634 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-leucine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-6-7-8-13(19)18-14(11(4)5)15(20)17-12(16(21)22)9-10(2)3/h6,10-12,14H,1,7-9H2,2-5H3,(H,17,20)(H,18,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=RNFWRHZYSWBBEK-JSGCOSHPSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303634 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303634 SCANS=16192 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303635 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-glutamate (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)30-26(22(2)3)27(34)29-23(28(35)36)20-21-25(32)33/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/p-2/b12-11-/t23-,26-/m0/s1 INCHIAUX=ACRCVHFQGKTOSI-DZLQFSGCSA-L PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303635 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303635 SCANS=16193 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303637 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-isoleucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-6-8-9-10-15(21)19-14(11-12(3)4)17(22)20-16(18(23)24)13(5)7-2/h12-14,16H,6-11H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-,16-/m0/s1 INCHIAUX=XICNGCPDKMWYNX-DZKIICNBSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303637 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303637 SCANS=16194 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303639 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-isoleucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-6-8-9-10-15(21)19-14(11-12(3)4)17(22)20-16(18(23)24)13(5)7-2/h12-14,16H,6-11H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-,16-/m0/s1 INCHIAUX=XICNGCPDKMWYNX-DZKIICNBSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303639 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303639 SCANS=16195 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303641 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-alanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C15H28N2O4/c1-6-9(3)8-12(18)17-13(10(4)7-2)14(19)16-11(5)15(20)21/h9-11,13H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t9?,10-,11+,13-/m1/s1 INCHIAUX=WOJNJNWDNTXKED-JAUFEGHXSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303641 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303641 SCANS=16196 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303643 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_D-isoleucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C16H28N2O4/c1-7-10(5)12(17-14(19)9(3)4)15(20)18-13(16(21)22)11(6)8-2/h10-13H,3,7-8H2,1-2,4-6H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11+,12-,13+/m1/s1 INCHIAUX=UGQJIBQFDKQRDK-XQHKEYJVSA-N PUBMED=AP_175.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303643 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303643 SCANS=16197 52.86882 1364.400024 54.010731 1133.150024 57.953289 1189.829956 58.06567 2553.659912 59.049709 2614.159912 60.773331 1197.560059 62.738369 1181.290039 65.432899 1280.719971 66.393044 1222.060059 69.033882 37883.230469 71.049553 41919.949219 74.096863 2051.899902 81.790787 1386.390015 84.959953 1913.560059 85.498917 1518.430054 87.044067 1631.869995 91.054291 19380.550781 94.410133 1369.959961 99.044098 218347.8125 100.112106 2314.919922 102.127808 72543.546875 102.970169 1844.25 114.055038 59989.640625 134.319839 1447.380005 140.107086 4342.97998 141.109711 1846.040039 142.123383 2754.350098 143.126175 2590.51001 146.56926 1539.109985 149.023224 10384.669922 194.184555 1420.800049 203.882339 1596.26001 208.061142 3324.070068 220.906052 2047.079956 243.877289 1598.540039 246.351456 1458.599976 313.213867 2230.600098 313.267517 6651.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016303645 PEPMASS=566.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-lysine_L-histidine (known isomers: 3; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(36)34-26(19-17-18-21-31)29(37)35-27(30(38)39)22-25-23-32-24-33-25/h6-7,9-10,12-13,23-24,26-27H,2-5,8,11,14-22,31H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/b7-6-,10-9-,13-12-/t26-,27-/m0/s1 INCHIAUX=CSUFRBKTKWBHRU-VVOKATLGSA-N PUBMED=AP_175.mzML:scan:3087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303645 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303645 SCANS=16198 55.054798 47889.730469 61.977551 9378.540039 65.655838 7820.140137 67.054527 24744.439453 72.516792 8679.769531 73.065086 11450.200195 79.054482 20122.25 81.070091 55904.378906 83.049347 91071.40625 83.085564 17301.900391 91.054153 18349.769531 93.07 34486.050781 95.085716 52117.660156 98.517326 9085.150391 100.0756 96954.929688 105.069847 52933.789062 107.085609 36348.820312 109.100861 21993.669922 115.075233 35176.128906 117.069427 9374.379883 119.085373 28435.960938 121.101158 23678.580078 131.085419 20815.529297 133.100937 41372.339844 135.116165 11931.009766 143.085754 20231.480469 145.101456 51611.539062 147.116699 34452.539062 149.096039 13118.709961 149.132675 15257.360352 154.775757 9412.839844 157.101242 37237.25 159.11731 64399.089844 161.097336 10100.75 161.132538 14329.099609 169.101028 12840.700195 171.117264 20386.380859 173.132675 22731.839844 183.117767 14360.799805 185.096771 14221.30957 185.132889 34097.300781 187.14827 22209.279297 199.148102 44184.921875 209.132385 35979.550781 211.148254 27663.25 212.208771 10608.669922 213.164261 34767.429688 215.180145 13973.5 227.142883 48476.03125 227.179688 22349.769531 229.158859 11424.75 239.180084 21393.410156 241.158875 11901.719727 241.195572 14203.769531 259.169495 13269.280273 319.243652 47900.878906 337.252747 71882.71875 342.64978 10243.799805 369.232483 18519.949219 369.279297 413628.28125 485.382294 11242.780273 557.462097 10504.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016303647 PEPMASS=408.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24(19(21)22)10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H3,21,22)(H,23,26)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=AEIZIQUDDCYVCX-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303647 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303647 SCANS=16199 65.139503 1577.469971 69.033882 238706.515625 73.065063 22226.619141 87.044159 56455.089844 87.574013 1901.560059 96.6101 1757.719971 105.05471 3857.02002 115.075531 27104.660156 123.181923 1598.030029 133.085892 14564.019531 155.070312 32842.960938 170.943939 1578.859985 173.081284 11809.160156 191.091476 4179.419922 201.112579 4287.029785 219.122711 8664.19043 227.930984 1868.300049 259.1185 2412.149902 324.730652 2112.699951 333.669067 1686.619995 354.251373 2621.429932 372.845703 1786.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016303649 PEPMASS=390.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-arginine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H27N5O4/c1-12(2)17(26)24(19(21)22)10-6-9-14(20)16(25)23-15(18(27)28)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11,20H2,2H3,(H3,21,22)(H,23,25)(H,27,28)/t14-,15-/m0/s1 INCHIAUX=BNXNIOHGHJIBKM-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303649 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303649 SCANS=16200 55.423672 1358.780029 55.51292 1333.329956 62.879478 1328.449951 69.033882 61069.398438 69.82547 1385.569946 72.044746 71303.65625 72.04808 1473.300049 87.04425 8894.620117 110.982368 1692.569946 114.0914 83724.523438 126.515587 1445.150024 132.102203 10143.80957 155.070328 3623.919922 200.127838 2879.530029 218.139938 2590.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016303652 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-alanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-5-6-7-8-9-10-13(19)18-14(11(2)3)15(20)17-12(4)16(21)22/h11-12,14H,5-10H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=BZUJHKIKRPYNTO-JSGCOSHPSA-N PUBMED=AP_175.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303652 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303652 SCANS=16201 51.013901 1380.22998 53.002769 4119.580078 53.03915 6236.569824 55.018391 96360.820312 55.02108 3865.830078 55.054779 323833.84375 57.033981 2543.800049 58.06572 5660.370117 58.543251 1463.099976 59.049648 37932.679688 59.052399 3206.76001 60.257309 1418.949951 69.495689 1380.48999 70.188904 1356.150024 72.081146 3273.25 73.065063 6268.459961 74.096649 17058.179688 79.430092 2017.72998 81.070053 5924.589844 83.044159 1952.01001 83.049339 166869.796875 83.716042 1527.599976 85.028526 3413.689941 87.044197 86602.8125 87.049561 3993.790039 91.054321 11027.620117 93.033813 3731.560059 93.069977 8480.849609 95.048981 1910.459961 100.075607 11318.330078 100.112106 14691.070312 101.053093 2036.680054 101.059807 59701.671875 101.066727 1846.819946 101.078949 3639.560059 102.127823 669285.8125 105.054718 44149.75 105.060318 1168.619995 109.064934 16688.419922 119.049103 2683.23999 128.070679 88023.070312 128.080246 3182.060059 128.620728 1769.410034 137.059402 9033.959961 142.123322 3923.840088 143.12645 1802.780029 144.080994 3012.409912 151.075516 5431.859863 155.070435 15281.790039 163.11171 1778.26001 169.086548 2890.330078 182.081146 3885.360107 186.091064 3644.580078 187.097107 3881.879883 188.16478 7055.709961 214.086823 15683.820312 231.190582 2598.959961 255.228073 1770.630005 315.229645 2049.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016303653 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-proline (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-5-11(4)9-13(19)17-14(10(2)3)15(20)18-8-6-7-12(18)16(21)22/h10-12,14H,5-9H2,1-4H3,(H,17,19)(H,21,22)/t11?,12-,14-/m0/s1 INCHIAUX=RWRTWHDQPFBAOV-WGIUUAEBSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303653 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303653 SCANS=16202 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303655 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-valine_L-valine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C18H34N2O4/c1-6-7-8-9-10-11-14(21)19-15(12(2)3)17(22)20-16(13(4)5)18(23)24/h12-13,15-16H,6-11H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t15-,16-/m0/s1 INCHIAUX=VARLVOZNRGMBHZ-HOTGVXAUSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303655 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303655 SCANS=16203 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303658 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-leucine_L-leucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C20H38N2O4/c1-6-7-8-9-10-11-18(23)21-16(12-14(2)3)19(24)22-17(20(25)26)13-15(4)5/h14-17H,6-13H2,1-5H3,(H,21,23)(H,22,24)(H,25,26)/t16-,17-/m0/s1 INCHIAUX=NSAHCRCISMBYMY-IRXDYDNUSA-N PUBMED=AP_175.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303658 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303658 SCANS=16204 53.280338 1615.650024 55.836029 1207.949951 56.553181 1412.849976 57.070461 12170.959961 66.481812 1527.560059 71.049538 33922.390625 74.096901 1600.72998 99.044167 203492.8125 100.111847 1844.329956 102.121078 3059.580078 102.127838 62756.570312 104.413803 1457.969971 109.102074 2252.590088 127.111847 20034.800781 149.239731 1678.349976 171.217682 1526.109985 171.232773 1574.349976 172.133163 12222.740234 210.011642 1770.390015 272.783417 1585.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016303660 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-leucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O4/c1-8(2)6-11(14(19)20)16-13(18)10(5)15-12(17)7-9(3)4/h8-11H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=HRXRATCNZNMBNZ-QWRGUYRKSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303660 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303660 SCANS=16205 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016303661 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartate_L-isoleucine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)29-23(27(33)34)21-25(32)30-26(28(35)36)22(3)5-2/h12-13,22-23,26H,4-11,14-21H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/p-1/b13-12-/t22-,23-,26-/m0/s1 INCHIAUX=MWGJBBKMCMTUID-OQUOSUPGSA-M PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303661 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303661 SCANS=16206 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303664 PEPMASS=390.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-arginine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H27N5O4/c1-12(2)16(25)24-15(11-13-7-4-3-5-8-13)17(26)23-14(18(27)28)9-6-10-22-19(20)21/h3-5,7-8,14-15H,1,6,9-11H2,2H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=PTEANYZWPZQLGE-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303664 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303664 SCANS=16207 55.423672 1358.780029 55.51292 1333.329956 62.879478 1328.449951 69.033882 61069.398438 69.82547 1385.569946 72.044746 71303.65625 72.04808 1473.300049 87.04425 8894.620117 110.982368 1692.569946 114.0914 83724.523438 126.515587 1445.150024 132.102203 10143.80957 155.070328 3623.919922 200.127838 2879.530029 218.139938 2590.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016303666 PEPMASS=390.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-arginine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27N5O4/c1-12(2)16(25)24-19(21)22-10-6-9-14(20)17(26)23-15(18(27)28)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,1,6,9-11,20H2,2H3,(H,23,26)(H,27,28)(H3,21,22,24,25)/t14-,15-/m0/s1 INCHIAUX=ZJIWIAVYCRISHN-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303666 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303666 SCANS=16208 55.423672 1358.780029 55.51292 1333.329956 62.879478 1328.449951 69.033882 61069.398438 69.82547 1385.569946 72.044746 71303.65625 72.04808 1473.300049 87.04425 8894.620117 110.982368 1692.569946 114.0914 83724.523438 126.515587 1445.150024 132.102203 10143.80957 155.070328 3623.919922 200.127838 2879.530029 218.139938 2590.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016303668 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-proline (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-5-7-11(4)14(19)17-13(10(2)3)15(20)18-9-6-8-12(18)16(21)22/h10-13H,5-9H2,1-4H3,(H,17,19)(H,21,22)/t11?,12-,13-/m0/s1 INCHIAUX=WTYVUHHAPGENNP-SPOOISQMSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303668 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303668 SCANS=16209 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303670 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-phenylalanine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-12(2)10-15(20-17(22)13(3)4)18(23)21-16(19(24)25)11-14-8-6-5-7-9-14/h5-9,12,15-16H,3,10-11H2,1-2,4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=KZMSWIVVIQDUEJ-HOTGVXAUSA-N PUBMED=AP_175.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303670 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303670 SCANS=16210 50.812511 1060.589966 57.432941 1125.060059 61.60865 1243.550049 63.811211 1320.459961 67.670853 1165.969971 67.748093 1294.449951 69.033913 1620.069946 69.630524 1584.099976 75.951759 1759.839966 80.948227 1635.319946 83.776497 1277.47998 84.080978 2925.590088 87.100601 1408.77002 92.490379 1433.420044 96.080704 2001.790039 99.209473 1632.949951 102.818672 1483.930054 110.050163 1627.349976 183.776962 1770.540039 214.123337 7940.709961 218.081192 9346.200195 226.085052 1816.780029 232.133514 18543.939453 241.107971 2237.77002 246.148804 4109.890137 256.133789 12393.599609 260.128143 5590.890137 260.162384 2293.909912 273.198059 1749.0 274.144104 59368.988281 288.159546 15336.910156 288.382263 1552.400024 301.190308 7583.77002 302.139069 96208.796875 319.201965 9349.400391 347.196411 30007.910156 366.430786 1984.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016303672 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-isoleucine_L-leucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-6-8-9-14(20)19-15(12(5)7-2)16(21)18-13(17(22)23)10-11(3)4/h6,11-13,15H,1,7-10H2,2-5H3,(H,18,21)(H,19,20)(H,22,23)/t12-,13-,15-/m0/s1 INCHIAUX=UYSDQAATQNVSGB-YDHLFZDLSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303672 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303672 SCANS=16211 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303674 PEPMASS=424.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-tyrosine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O6/c1-11(25)9-16(27)23-15(10-12-4-6-13(26)7-5-12)17(28)24-14(18(29)30)3-2-8-22-19(20)21/h4-7,11,14-15,25-26H,2-3,8-10H2,1H3,(H,23,27)(H,24,28)(H,29,30)(H4,20,21,22)/t11?,14-,15-/m0/s1 INCHIAUX=VFXAQIZPSGVQQA-CNSWMUILSA-N PUBMED=AP_175.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303674 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303674 SCANS=16212 53.002651 1659.859985 69.033859 218556.28125 78.006233 2066.689941 87.044189 124802.992188 89.098808 1629.939941 90.258232 1861.099976 92.691467 1926.839966 95.800774 1723.609985 105.054718 3776.219971 113.059753 462227.625 120.380707 1794.589966 121.729462 1720.859985 131.070343 178367.0625 136.021912 1919.380005 136.723465 1912.079956 142.502487 1778.109985 155.029205 1783.089966 155.070618 17673.410156 160.796616 1847.050049 173.081161 7337.75 217.108276 4446.029785 313.012878 2516.050049 409.112366 2270.830078 432.448578 1770.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303676 PEPMASS=385.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-valine_L-valine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C21H40N2O4/c1-6-7-8-9-10-11-12-13-14-17(24)22-18(15(2)3)20(25)23-19(16(4)5)21(26)27/h15-16,18-19H,6-14H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t18-,19-/m0/s1 INCHIAUX=WLQCCHUNIGIWAN-OALUTQOASA-N PUBMED=AP_175.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303676 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303676 SCANS=16213 52.055721 1399.310059 53.002769 1551.170044 54.712029 1460.050049 55.018391 29056.839844 55.05484 7170.709961 57.033989 4916.919922 57.07045 2041.869995 58.065701 4150.77002 67.054657 27980.490234 68.049812 1789.349976 68.617393 1524.27002 69.070236 39529.738281 70.065437 1907.390015 71.049553 4711.290039 71.085716 1456.22998 72.081268 2348.560059 74.096611 8418.679688 79.054489 22072.179688 81.07016 24004.960938 81.659378 1892.130005 83.049156 8230.490234 83.085579 9478.69043 85.064774 2479.780029 87.04422 37120.210938 91.054176 13185.490234 93.069969 28236.839844 95.049294 1980.810059 95.085632 15932.040039 97.028641 4370.069824 97.064842 37202.988281 100.075844 8807.389648 100.112091 7967.709961 101.079521 2263.73999 102.127808 401810.0 105.054649 22405.490234 105.069946 8246.650391 107.048981 3735.969971 107.085587 28798.580078 109.06488 15129.549805 109.101028 9902.490234 109.947563 1782.130005 110.94384 1808.089966 111.080551 9760.389648 114.09169 2399.610107 119.085587 13000.240234 121.101173 3158.709961 123.08004 2313.77002 127.936447 1771.920044 128.96933 1586.709961 129.069794 4517.100098 133.064545 2177.879883 133.10141 6865.600098 135.1064 3853.0 135.116882 100986.023438 137.096405 7083.660156 145.101501 6106.040039 147.079834 2105.959961 147.116959 6462.77002 151.111832 2720.709961 153.114716 2134.350098 153.127487 93066.382812 161.132904 7422.319824 161.145111 2158.330078 165.12796 3043.800049 171.116699 8627.839844 174.198334 2056.209961 179.142563 4274.830078 180.138504 4333.060059 188.16481 3648.699951 189.127335 11448.889648 198.148636 21271.349609 204.098557 1772.719971 207.137985 37316.699219 221.154282 13965.75 232.49324 1954.72998 252.159927 3284.47998 311.581207 1987.790039 325.306671 2726.620117 394.210419 1896.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016303677 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O4/c1-6-7-9(4)12(17)15-10(5)13(18)16-11(8(2)3)14(19)20/h8-11H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t9?,10-,11-/m0/s1 INCHIAUX=QQXHMTIBRNRHMO-DVRYWGNFSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303677 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303677 SCANS=16214 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016303680 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-aspartate_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-3-11(2)16(23)19-13(10-15(21)22)17(24)20-14(18(25)26)9-12-7-5-4-6-8-12/h3-8,13-14H,9-10H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/b11-3+/t13-,14-/m0/s1 INCHIAUX=QXJCWWXFIDYLHB-RGUNJIMZSA-M PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303680 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303680 SCANS=16215 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303682 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-isoleucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-9-13(6)16(21)19-14(10-11(3)4)17(22)20-15(18(23)24)12(5)8-2/h11-15H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13?,14-,15-/m0/s1 INCHIAUX=XVHSJCUGVDUYIA-AKRBKJBTSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303682 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303682 SCANS=16216 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303684 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-isoleucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-9-13(6)16(21)19-14(10-11(3)4)17(22)20-15(18(23)24)12(5)8-2/h11-15H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13?,14-,15-/m0/s1 INCHIAUX=XVHSJCUGVDUYIA-AKRBKJBTSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303684 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303684 SCANS=16217 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303686 PEPMASS=347.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-serine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O5/c1-2-3-5-10-16(22)19-14(11-13-8-6-4-7-9-13)17(23)20-15(12-21)18(24)25/h1,4,6-9,14-15,21H,3,5,10-12H2,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=HJNXREAQQBTLHP-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303686 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303686 SCANS=16218 50.16135 1337.380005 50.329102 3170.070068 53.039131 1755.72998 55.05479 41126.21875 58.029221 9703.870117 59.300961 1735.329956 65.03904 14317.030273 67.788193 1712.359985 70.411453 1491.599976 77.03894 2655.0 80.947983 7031.569824 83.04937 51372.480469 89.038673 34340.609375 91.86274 2255.629883 92.049683 14117.139648 95.049187 10208.959961 101.784988 1658.329956 105.045067 1969.170044 106.065201 1857.640015 114.091438 42435.5 116.049553 36549.0 118.065193 32131.810547 131.036484 6068.799805 132.04451 5087.549805 134.06015 27134.109375 144.044495 326560.65625 149.047089 12035.469727 162.05513 40379.550781 165.119125 2048.389893 185.466492 1733.27002 187.999603 5180.709961 188.034348 980287.625 206.044998 3968.959961 216.065796 284884.53125 306.238037 2225.649902 347.221344 2541.75 END IONS BEGIN IONS TITLE=CCMSLIB00016303688 PEPMASS=347.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-phenylalanine_L-serine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O5/c1-2-3-5-10-16(22)19-14(11-13-8-6-4-7-9-13)17(23)20-15(12-21)18(24)25/h1,4,6-9,14-15,21H,3,5,10-12H2,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=HJNXREAQQBTLHP-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303688 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303688 SCANS=16219 50.328949 3379.629883 50.33102 1529.709961 50.764969 1649.430054 53.039181 2700.649902 54.500702 1640.709961 55.054859 6158.879883 62.368118 1540.890015 63.49752 1419.22998 64.519821 1381.719971 65.039101 14900.269531 77.039017 3217.550049 80.94812 8209.5 83.049347 26795.820312 87.322952 1553.160034 87.366119 1954.199951 89.038643 41530.710938 90.034393 1729.900024 92.049553 12444.849609 95.049156 11647.889648 114.091507 24343.140625 116.049492 43504.238281 118.065193 33414.449219 131.036453 7644.040039 132.044296 6592.959961 134.060043 28218.810547 136.48764 2245.189941 144.04451 381733.4375 149.047363 11087.519531 155.025513 1721.910034 157.789871 1778.800049 162.055069 47041.710938 166.918427 1748.339966 187.989487 2844.810059 187.999588 5765.640137 188.034363 1095597.875 188.069809 8151.379883 202.168762 1903.369995 206.045837 1909.459961 216.065781 277195.5 250.785629 1840.810059 347.218781 2776.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016303690 PEPMASS=447.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-serine_L-aspartic acid (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C21H38N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-17(25)20(29)23-16(14-24)19(28)22-15(21(30)31)13-18(26)27/h15-17,24-25H,2-14H2,1H3,(H,22,28)(H,23,29)(H,26,27)(H,30,31)/t15-,16-,17?/m0/s1 INCHIAUX=AMXIPJJEMDNRRO-PYNWJHIZSA-N PUBMED=AP_175.mzML:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303690 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303690 SCANS=16220 57.070278 1765.420044 70.870338 1403.73999 83.085312 1662.150024 84.630928 1681.199951 86.561699 1864.060059 90.323471 1684.589966 91.506683 1544.189941 96.090637 1501.829956 105.018356 4617.109863 119.03389 5626.310059 133.049637 19548.369141 134.052841 6280.779785 302.095276 1701.670044 375.942871 1740.77002 447.39151 2612.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016303692 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-isoleucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C14H26N2O4/c1-6-9(4)12(14(19)20)16-13(18)10(5)15-11(17)7-8(2)3/h8-10,12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10-,12-/m0/s1 INCHIAUX=JTGQHZSROBYBKV-NHCYSSNCSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303692 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303692 SCANS=16221 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016303694 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-7-11(6)14(17-12(19)8-9(2)3)15(20)18-13(10(4)5)16(21)22/h9-11,13-14H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-,14-/m0/s1 INCHIAUX=RKUVMKZJSHYPRE-UBHSHLNASA-N PUBMED=AP_175.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303694 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303694 SCANS=16222 51.013901 1380.22998 53.002769 4119.580078 53.03915 6236.569824 55.018391 96360.820312 55.02108 3865.830078 55.054779 323833.84375 57.033981 2543.800049 58.06572 5660.370117 58.543251 1463.099976 59.049648 37932.679688 59.052399 3206.76001 60.257309 1418.949951 69.495689 1380.48999 70.188904 1356.150024 72.081146 3273.25 73.065063 6268.459961 74.096649 17058.179688 79.430092 2017.72998 81.070053 5924.589844 83.044159 1952.01001 83.049339 166869.796875 83.716042 1527.599976 85.028526 3413.689941 87.044197 86602.8125 87.049561 3993.790039 91.054321 11027.620117 93.033813 3731.560059 93.069977 8480.849609 95.048981 1910.459961 100.075607 11318.330078 100.112106 14691.070312 101.053093 2036.680054 101.059807 59701.671875 101.066727 1846.819946 101.078949 3639.560059 102.127823 669285.8125 105.054718 44149.75 105.060318 1168.619995 109.064934 16688.419922 119.049103 2683.23999 128.070679 88023.070312 128.080246 3182.060059 128.620728 1769.410034 137.059402 9033.959961 142.123322 3923.840088 143.12645 1802.780029 144.080994 3012.409912 151.075516 5431.859863 155.070435 15281.790039 163.11171 1778.26001 169.086548 2890.330078 182.081146 3885.360107 186.091064 3644.580078 187.097107 3881.879883 188.16478 7055.709961 214.086823 15683.820312 231.190582 2598.959961 255.228073 1770.630005 315.229645 2049.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016303695 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-9-15(21)19-13(11-16(22)23)17(24)20-14(18(25)26)10-12-7-5-4-6-8-12/h3-9,13-14H,2,10-11H2,1H3,(H,19,21)(H,20,24)(H,22,23)(H,25,26)/b9-3+/t13-,14-/m0/s1 INCHIAUX=QXKFSOCGUKPUOS-AAMHRNTLSA-N PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303695 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303695 SCANS=16223 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303697 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-threonine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)13-7-10(17)14-11(8(2)15)12(18)19/h8,11,15H,3-7H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t8-,11+/m1/s1 INCHIAUX=JTAGSTKPTUZZIG-KCJUWKMLSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303697 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303697 SCANS=16224 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016303699 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-7-11(6)8-12(19)17-13(9(2)3)15(20)18-14(10(4)5)16(21)22/h9-11,13-14H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t11?,13-,14-/m0/s1 INCHIAUX=BKMHVXPIDUUGAK-VNXPTHQBSA-N PUBMED=AP_175.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303699 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303699 SCANS=16225 51.013901 1380.22998 53.002769 4119.580078 53.03915 6236.569824 55.018391 96360.820312 55.02108 3865.830078 55.054779 323833.84375 57.033981 2543.800049 58.06572 5660.370117 58.543251 1463.099976 59.049648 37932.679688 59.052399 3206.76001 60.257309 1418.949951 69.495689 1380.48999 70.188904 1356.150024 72.081146 3273.25 73.065063 6268.459961 74.096649 17058.179688 79.430092 2017.72998 81.070053 5924.589844 83.044159 1952.01001 83.049339 166869.796875 83.716042 1527.599976 85.028526 3413.689941 87.044197 86602.8125 87.049561 3993.790039 91.054321 11027.620117 93.033813 3731.560059 93.069977 8480.849609 95.048981 1910.459961 100.075607 11318.330078 100.112106 14691.070312 101.053093 2036.680054 101.059807 59701.671875 101.066727 1846.819946 101.078949 3639.560059 102.127823 669285.8125 105.054718 44149.75 105.060318 1168.619995 109.064934 16688.419922 119.049103 2683.23999 128.070679 88023.070312 128.080246 3182.060059 128.620728 1769.410034 137.059402 9033.959961 142.123322 3923.840088 143.12645 1802.780029 144.080994 3012.409912 151.075516 5431.859863 155.070435 15281.790039 163.11171 1778.26001 169.086548 2890.330078 182.081146 3885.360107 186.091064 3644.580078 187.097107 3881.879883 188.16478 7055.709961 214.086823 15683.820312 231.190582 2598.959961 255.228073 1770.630005 315.229645 2049.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016303702 PEPMASS=408.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-29-11-9-16(25)24-19(21)22-10-5-8-14(20)17(26)23-15(18(27)28)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,20H2,1H3,(H,23,26)(H,27,28)(H3,21,22,24,25)/t14-,15-/m0/s1 INCHIAUX=PCRRTQUUXNFJPY-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303702 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303702 SCANS=16226 65.139503 1577.469971 69.033882 238706.515625 73.065063 22226.619141 87.044159 56455.089844 87.574013 1901.560059 96.6101 1757.719971 105.05471 3857.02002 115.075531 27104.660156 123.181923 1598.030029 133.085892 14564.019531 155.070312 32842.960938 170.943939 1578.859985 173.081284 11809.160156 191.091476 4179.419922 201.112579 4287.029785 219.122711 8664.19043 227.930984 1868.300049 259.1185 2412.149902 324.730652 2112.699951 333.669067 1686.619995 354.251373 2621.429932 372.845703 1786.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016303704 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-leucine_L-proline (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-10(2)8-12(17-14(19)9-11(3)4)15(20)18-7-5-6-13(18)16(21)22/h10-13H,5-9H2,1-4H3,(H,17,19)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=NOEOSWBCNGCXRH-STQMWFEESA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303704 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303704 SCANS=16227 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303706 PEPMASS=424.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-tyrosine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O6/c1-30-10-8-16(26)24(19(21)22)9-2-3-14(20)17(27)23-15(18(28)29)11-12-4-6-13(25)7-5-12/h4-7,14-15,25H,2-3,8-11,20H2,1H3,(H3,21,22)(H,23,27)(H,28,29)/t14-,15-/m0/s1 INCHIAUX=LOEZMYQOFCLMEY-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303706 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303706 SCANS=16228 53.002651 1659.859985 69.033859 218556.28125 78.006233 2066.689941 87.044189 124802.992188 89.098808 1629.939941 90.258232 1861.099976 92.691467 1926.839966 95.800774 1723.609985 105.054718 3776.219971 113.059753 462227.625 120.380707 1794.589966 121.729462 1720.859985 131.070343 178367.0625 136.021912 1919.380005 136.723465 1912.079956 142.502487 1778.109985 155.029205 1783.089966 155.070618 17673.410156 160.796616 1847.050049 173.081161 7337.75 217.108276 4446.029785 313.012878 2516.050049 409.112366 2270.830078 432.448578 1770.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303708 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-aspartate_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-3-11(2)16(22)20-14(18(25)26)10-15(21)19-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14H,9-10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/b11-3+/t13-,14-/m0/s1 INCHIAUX=QAQIUQQGRMELHR-RGUNJIMZSA-M PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303708 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303708 SCANS=16229 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303710 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-6-7-8-13(19)17-12(9-10(2)3)15(20)18-14(11(4)5)16(21)22/h7-8,10-12,14H,6,9H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/b8-7+/t12-,14-/m0/s1 INCHIAUX=DMJOFMPRYXEVAT-FCSZMHKNSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303710 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303710 SCANS=16230 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303712 PEPMASS=385.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_L-alanine_glycine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NCC(=O)O INCHI=InChI=1S/C21H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(24)23-18(2)21(27)22-17-20(25)26/h18H,3-17H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/t18-/m0/s1 INCHIAUX=XTRNBQIUOIMLIW-SFHVURJKSA-N PUBMED=AP_175.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303712 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303712 SCANS=16231 52.055721 1399.310059 53.002769 1551.170044 54.712029 1460.050049 55.018391 29056.839844 55.05484 7170.709961 57.033989 4916.919922 57.07045 2041.869995 58.065701 4150.77002 67.054657 27980.490234 68.049812 1789.349976 68.617393 1524.27002 69.070236 39529.738281 70.065437 1907.390015 71.049553 4711.290039 71.085716 1456.22998 72.081268 2348.560059 74.096611 8418.679688 79.054489 22072.179688 81.07016 24004.960938 81.659378 1892.130005 83.049156 8230.490234 83.085579 9478.69043 85.064774 2479.780029 87.04422 37120.210938 91.054176 13185.490234 93.069969 28236.839844 95.049294 1980.810059 95.085632 15932.040039 97.028641 4370.069824 97.064842 37202.988281 100.075844 8807.389648 100.112091 7967.709961 101.079521 2263.73999 102.127808 401810.0 105.054649 22405.490234 105.069946 8246.650391 107.048981 3735.969971 107.085587 28798.580078 109.06488 15129.549805 109.101028 9902.490234 109.947563 1782.130005 110.94384 1808.089966 111.080551 9760.389648 114.09169 2399.610107 119.085587 13000.240234 121.101173 3158.709961 123.08004 2313.77002 127.936447 1771.920044 128.96933 1586.709961 129.069794 4517.100098 133.064545 2177.879883 133.10141 6865.600098 135.1064 3853.0 135.116882 100986.023438 137.096405 7083.660156 145.101501 6106.040039 147.079834 2105.959961 147.116959 6462.77002 151.111832 2720.709961 153.114716 2134.350098 153.127487 93066.382812 161.132904 7422.319824 161.145111 2158.330078 165.12796 3043.800049 171.116699 8627.839844 174.198334 2056.209961 179.142563 4274.830078 180.138504 4333.060059 188.16481 3648.699951 189.127335 11448.889648 198.148636 21271.349609 204.098557 1772.719971 207.137985 37316.699219 221.154282 13965.75 232.49324 1954.72998 252.159927 3284.47998 311.581207 1987.790039 325.306671 2726.620117 394.210419 1896.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016303714 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303714 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303714 SCANS=16232 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303716 PEPMASS=566.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-lysine_L-histidine (known isomers: 3; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C30H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(36)33-21-18-17-19-26(31)29(37)35-27(30(38)39)22-25-23-32-24-34-25/h6-7,9-10,12-13,23-24,26-27H,2-5,8,11,14-22,31H2,1H3,(H,32,34)(H,33,36)(H,35,37)(H,38,39)/b7-6-,10-9-,13-12-/t26-,27-/m0/s1 INCHIAUX=GMSSWHAXEHLQGQ-VVOKATLGSA-N PUBMED=AP_175.mzML:scan:3087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303716 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303716 SCANS=16233 55.054798 47889.730469 61.977551 9378.540039 65.655838 7820.140137 67.054527 24744.439453 72.516792 8679.769531 73.065086 11450.200195 79.054482 20122.25 81.070091 55904.378906 83.049347 91071.40625 83.085564 17301.900391 91.054153 18349.769531 93.07 34486.050781 95.085716 52117.660156 98.517326 9085.150391 100.0756 96954.929688 105.069847 52933.789062 107.085609 36348.820312 109.100861 21993.669922 115.075233 35176.128906 117.069427 9374.379883 119.085373 28435.960938 121.101158 23678.580078 131.085419 20815.529297 133.100937 41372.339844 135.116165 11931.009766 143.085754 20231.480469 145.101456 51611.539062 147.116699 34452.539062 149.096039 13118.709961 149.132675 15257.360352 154.775757 9412.839844 157.101242 37237.25 159.11731 64399.089844 161.097336 10100.75 161.132538 14329.099609 169.101028 12840.700195 171.117264 20386.380859 173.132675 22731.839844 183.117767 14360.799805 185.096771 14221.30957 185.132889 34097.300781 187.14827 22209.279297 199.148102 44184.921875 209.132385 35979.550781 211.148254 27663.25 212.208771 10608.669922 213.164261 34767.429688 215.180145 13973.5 227.142883 48476.03125 227.179688 22349.769531 229.158859 11424.75 239.180084 21393.410156 241.158875 11901.719727 241.195572 14203.769531 259.169495 13269.280273 319.243652 47900.878906 337.252747 71882.71875 342.64978 10243.799805 369.232483 18519.949219 369.279297 413628.28125 485.382294 11242.780273 557.462097 10504.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016303718 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartate_L-leucine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-26(30(37)38)23-28(34)32-25(29(35)36)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-1/b12-11-/t25-,26-/m0/s1 INCHIAUX=SEMAGAPQTGLOSZ-MRMKNCAQSA-M PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303718 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303718 SCANS=16234 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303720 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-valine_glycine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C18H34N2O4/c1-4-5-6-7-8-9-10-11-12-15(21)20-17(14(2)3)18(24)19-13-16(22)23/h14,17H,4-13H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=LTNWLQZNLGGVDW-KRWDZBQOSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303720 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303720 SCANS=16235 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303722 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O4/c1-6-9(4)7-11(17)16-12(8(2)3)13(18)15-10(5)14(19)20/h8-10,12H,6-7H2,1-5H3,(H,15,18)(H,16,17)(H,19,20)/t9?,10-,12-/m0/s1 INCHIAUX=FWOOTJPPKARYMG-CIZBPJNJSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303722 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303722 SCANS=16236 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016303724 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-6-11(4)14(18-13(19)7-8-23-5)15(20)17-12(16(21)22)9-10(2)3/h10-12,14H,6-9H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12+,14-/m1/s1 INCHIAUX=QCNKMNFNPXXQMI-MBNYWOFBSA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303724 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303724 SCANS=16237 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016303726 PEPMASS=353.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_L-alanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-13-17(22)21-14-11-12-16(21)18(23)20-15(2)19(24)25/h3,15-16H,1,4-14H2,2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FLEPAXRUBAMBAV-HOTGVXAUSA-N PUBMED=AP_175.mzML:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303726 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303726 SCANS=16238 50.04797 1368.890015 50.273949 1760.939941 50.83218 1324.540039 56.050018 3331.5 58.06554 1947.97998 61.187618 1513.880005 70.065437 8211.860352 71.073219 5112.589844 71.754982 1304.280029 72.081078 12386.450195 79.054314 2207.370117 80.049828 2085.040039 82.065102 2153.050049 84.081009 22158.089844 86.096687 7401.359863 92.000076 1769.069946 93.395149 1462.569946 94.065422 2636.090088 96.080772 4449.52002 100.112198 6147.939941 100.156967 1699.869995 102.127747 1738.72998 108.044441 10676.120117 108.080757 5310.720215 110.060173 2597.149902 110.096092 2146.76001 114.625008 1652.119995 116.181473 2284.810059 118.45507 1802.530029 122.060127 8313.870117 122.096359 6520.930176 124.075897 14463.469727 124.111801 2702.409912 126.091003 4109.040039 132.081146 2098.919922 134.060547 8184.490234 134.096588 8774.55957 136.039597 2637.25 136.075455 11136.980469 137.070984 2776.649902 138.091293 5069.560059 140.106903 3353.879883 148.075745 6322.029785 149.084549 1675.170044 149.249786 1604.890015 150.055771 1567.969971 150.091263 13873.429688 151.06282 39830.691406 151.086472 1900.619995 151.123505 2417.719971 152.070801 10440.25 152.106842 5802.209961 162.091415 13459.900391 165.102432 11838.790039 166.110214 9760.400391 167.117508 3021.22998 175.085663 1825.719971 176.070358 9782.280273 176.094543 4107.410156 177.079437 1964.880005 177.102707 6706.600098 177.13826 3835.330078 178.086945 2493.52002 179.117935 45991.0 180.102081 2836.040039 181.133606 5123.060059 190.109924 4443.580078 192.139053 1837.97998 193.097351 40964.539062 193.133347 4697.029785 194.105087 44860.390625 194.14122 3767.51001 195.113129 6086.959961 195.149445 13706.269531 205.133774 89432.351562 207.111954 2216.850098 219.150772 1847.280029 222.136505 105752.21875 222.16925 2360.030029 223.144409 74793.640625 224.09201 7713.830078 235.179962 3813.939941 251.147675 1871.349976 251.175491 14021.549805 252.123352 2531.679932 263.211761 2708.429932 295.165588 308216.96875 324.204254 8835.719727 350.166412 1920.790039 353.245087 21048.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016303728 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H26N2O4/c1-4-5-6-7-8-9-12(17)15-10(2)13(18)16-11(3)14(19)20/h10-11H,4-9H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)/t10-,11-/m0/s1 INCHIAUX=PIPUCPFDHLOLML-QWRGUYRKSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303728 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303728 SCANS=16239 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016303730 PEPMASS=566.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-histidine_L-lysine (known isomers: 3; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C30H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(36)34-27(22-25-23-32-24-33-25)29(37)35-26(30(38)39)19-17-18-21-31/h6-7,9-10,12-13,23-24,26-27H,2-5,8,11,14-22,31H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)/b7-6-,10-9-,13-12-/t26-,27-/m0/s1 INCHIAUX=XBLRQAHUKKGUIX-VVOKATLGSA-N PUBMED=AP_175.mzML:scan:3087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303730 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303730 SCANS=16240 55.054798 47889.730469 61.977551 9378.540039 65.655838 7820.140137 67.054527 24744.439453 72.516792 8679.769531 73.065086 11450.200195 79.054482 20122.25 81.070091 55904.378906 83.049347 91071.40625 83.085564 17301.900391 91.054153 18349.769531 93.07 34486.050781 95.085716 52117.660156 98.517326 9085.150391 100.0756 96954.929688 105.069847 52933.789062 107.085609 36348.820312 109.100861 21993.669922 115.075233 35176.128906 117.069427 9374.379883 119.085373 28435.960938 121.101158 23678.580078 131.085419 20815.529297 133.100937 41372.339844 135.116165 11931.009766 143.085754 20231.480469 145.101456 51611.539062 147.116699 34452.539062 149.096039 13118.709961 149.132675 15257.360352 154.775757 9412.839844 157.101242 37237.25 159.11731 64399.089844 161.097336 10100.75 161.132538 14329.099609 169.101028 12840.700195 171.117264 20386.380859 173.132675 22731.839844 183.117767 14360.799805 185.096771 14221.30957 185.132889 34097.300781 187.14827 22209.279297 199.148102 44184.921875 209.132385 35979.550781 211.148254 27663.25 212.208771 10608.669922 213.164261 34767.429688 215.180145 13973.5 227.142883 48476.03125 227.179688 22349.769531 229.158859 11424.75 239.180084 21393.410156 241.158875 11901.719727 241.195572 14203.769531 259.169495 13269.280273 319.243652 47900.878906 337.252747 71882.71875 342.64978 10243.799805 369.232483 18519.949219 369.279297 413628.28125 485.382294 11242.780273 557.462097 10504.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016303732 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-isoleucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-7-10(4)13(18-15(20)12(6)9-3)16(21)19-14(17(22)23)11(5)8-2/h9-11,13-14H,7-8H2,1-6H3,(H,18,20)(H,19,21)(H,22,23)/b12-9+/t10-,11-,13-,14-/m0/s1 INCHIAUX=DYRZVEALMSSKDN-HEYCBEKFSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303732 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303732 SCANS=16241 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303734 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-3-11(2)16(22)20-14(18(25)26)10-15(21)19-13(17(23)24)9-12-7-5-4-6-8-12/h3-8,13-14H,9-10H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b11-3+/t13-,14-/m0/s1 INCHIAUX=QAQIUQQGRMELHR-RGUNJIMZSA-N PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303734 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303734 SCANS=16242 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303736 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-isoleucine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCOC)[C@@H](C)CC)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-6-10(3)13(17-12(19)8-9-23-5)15(20)18-14(16(21)22)11(4)7-2/h10-11,13-14H,6-9H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,13-,14-/m0/s1 INCHIAUX=VFMGXMIMYHMUAM-IMIFBBOLSA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303736 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303736 SCANS=16243 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016303738 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-phenylalanine_L-aspartic acid (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-9-15(21)19-13(10-12-7-5-4-6-8-12)17(24)20-14(18(25)26)11-16(22)23/h2,4-8,13-14H,1,3,9-11H2,(H,19,21)(H,20,24)(H,22,23)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=XKCNTBYNXQNQQQ-KBPBESRZSA-N PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303738 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303738 SCANS=16244 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303740 PEPMASS=408.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-14(8-5-9-22-19(20)21)17(27)24-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t12?,14-,15-/m0/s1 INCHIAUX=SWLLJEQWARWBHT-ZRNAQANOSA-N PUBMED=AP_175.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303740 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303740 SCANS=16245 65.139503 1577.469971 69.033882 238706.515625 73.065063 22226.619141 87.044159 56455.089844 87.574013 1901.560059 96.6101 1757.719971 105.05471 3857.02002 115.075531 27104.660156 123.181923 1598.030029 133.085892 14564.019531 155.070312 32842.960938 170.943939 1578.859985 173.081284 11809.160156 191.091476 4179.419922 201.112579 4287.029785 219.122711 8664.19043 227.930984 1868.300049 259.1185 2412.149902 324.730652 2112.699951 333.669067 1686.619995 354.251373 2621.429932 372.845703 1786.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016303742 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-phenylalanine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H26N2O4/c1-5-13(4)16(21-17(22)12(2)3)18(23)20-15(19(24)25)11-14-9-7-6-8-10-14/h6-10,13,15-16H,2,5,11H2,1,3-4H3,(H,20,23)(H,21,22)(H,24,25)/t13-,15-,16-/m0/s1 INCHIAUX=DCOGLUIKCQEOLI-BPUTZDHNSA-N PUBMED=AP_175.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303742 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303742 SCANS=16246 50.812511 1060.589966 57.432941 1125.060059 61.60865 1243.550049 63.811211 1320.459961 67.670853 1165.969971 67.748093 1294.449951 69.033913 1620.069946 69.630524 1584.099976 75.951759 1759.839966 80.948227 1635.319946 83.776497 1277.47998 84.080978 2925.590088 87.100601 1408.77002 92.490379 1433.420044 96.080704 2001.790039 99.209473 1632.949951 102.818672 1483.930054 110.050163 1627.349976 183.776962 1770.540039 214.123337 7940.709961 218.081192 9346.200195 226.085052 1816.780029 232.133514 18543.939453 241.107971 2237.77002 246.148804 4109.890137 256.133789 12393.599609 260.128143 5590.890137 260.162384 2293.909912 273.198059 1749.0 274.144104 59368.988281 288.159546 15336.910156 288.382263 1552.400024 301.190308 7583.77002 302.139069 96208.796875 319.201965 9349.400391 347.196411 30007.910156 366.430786 1984.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016303744 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-leucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C18H34N2O4/c1-6-7-8-9-16(21)19-14(10-12(2)3)17(22)20-15(18(23)24)11-13(4)5/h12-15H,6-11H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=NEYRJYVBAZFSTC-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303744 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303744 SCANS=16247 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303746 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-leucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C18H34N2O4/c1-6-7-8-9-16(21)19-14(10-12(2)3)17(22)20-15(18(23)24)11-13(4)5/h12-15H,6-11H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1 INCHIAUX=NEYRJYVBAZFSTC-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303746 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303746 SCANS=16248 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303748 PEPMASS=424.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O6/c1-30-10-8-16(26)23-15(11-12-4-6-13(25)7-5-12)17(27)24-19(21)22-9-2-3-14(20)18(28)29/h4-7,14-15,25H,2-3,8-11,20H2,1H3,(H,23,26)(H,28,29)(H3,21,22,24,27)/t14-,15-/m0/s1 INCHIAUX=UQTTXIGUGPEGNP-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303748 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303748 SCANS=16249 53.002651 1659.859985 69.033859 218556.28125 78.006233 2066.689941 87.044189 124802.992188 89.098808 1629.939941 90.258232 1861.099976 92.691467 1926.839966 95.800774 1723.609985 105.054718 3776.219971 113.059753 462227.625 120.380707 1794.589966 121.729462 1720.859985 131.070343 178367.0625 136.021912 1919.380005 136.723465 1912.079956 142.502487 1778.109985 155.029205 1783.089966 155.070618 17673.410156 160.796616 1847.050049 173.081161 7337.75 217.108276 4446.029785 313.012878 2516.050049 409.112366 2270.830078 432.448578 1770.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303750 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O4/c1-5-6-7-8-11(17)16-12(9(2)3)13(18)15-10(4)14(19)20/h9-10,12H,5-8H2,1-4H3,(H,15,18)(H,16,17)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=SHVNPYGHLSJESC-JQWIXIFHSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303750 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303750 SCANS=16250 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016303752 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-alanine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-5-6-7-8-9-10-13(19)17-12(4)15(20)18-14(11(2)3)16(21)22/h11-12,14H,5-10H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=BUMKVLFZJYITRT-JSGCOSHPSA-N PUBMED=AP_175.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303752 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303752 SCANS=16251 51.013901 1380.22998 53.002769 4119.580078 53.03915 6236.569824 55.018391 96360.820312 55.02108 3865.830078 55.054779 323833.84375 57.033981 2543.800049 58.06572 5660.370117 58.543251 1463.099976 59.049648 37932.679688 59.052399 3206.76001 60.257309 1418.949951 69.495689 1380.48999 70.188904 1356.150024 72.081146 3273.25 73.065063 6268.459961 74.096649 17058.179688 79.430092 2017.72998 81.070053 5924.589844 83.044159 1952.01001 83.049339 166869.796875 83.716042 1527.599976 85.028526 3413.689941 87.044197 86602.8125 87.049561 3993.790039 91.054321 11027.620117 93.033813 3731.560059 93.069977 8480.849609 95.048981 1910.459961 100.075607 11318.330078 100.112106 14691.070312 101.053093 2036.680054 101.059807 59701.671875 101.066727 1846.819946 101.078949 3639.560059 102.127823 669285.8125 105.054718 44149.75 105.060318 1168.619995 109.064934 16688.419922 119.049103 2683.23999 128.070679 88023.070312 128.080246 3182.060059 128.620728 1769.410034 137.059402 9033.959961 142.123322 3923.840088 143.12645 1802.780029 144.080994 3012.409912 151.075516 5431.859863 155.070435 15281.790039 163.11171 1778.26001 169.086548 2890.330078 182.081146 3885.360107 186.091064 3644.580078 187.097107 3881.879883 188.16478 7055.709961 214.086823 15683.820312 231.190582 2598.959961 255.228073 1770.630005 315.229645 2049.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016303754 PEPMASS=424.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-tyrosine_L-arginine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H29N5O6/c1-30-10-8-16(26)23-15(11-12-4-6-13(25)7-5-12)17(27)24-14(18(28)29)3-2-9-22-19(20)21/h4-7,14-15,25H,2-3,8-11H2,1H3,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t14-,15-/m0/s1 INCHIAUX=TYIASRLIOJZZNB-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303754 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303754 SCANS=16252 53.002651 1659.859985 69.033859 218556.28125 78.006233 2066.689941 87.044189 124802.992188 89.098808 1629.939941 90.258232 1861.099976 92.691467 1926.839966 95.800774 1723.609985 105.054718 3776.219971 113.059753 462227.625 120.380707 1794.589966 121.729462 1720.859985 131.070343 178367.0625 136.021912 1919.380005 136.723465 1912.079956 142.502487 1778.109985 155.029205 1783.089966 155.070618 17673.410156 160.796616 1847.050049 173.081161 7337.75 217.108276 4446.029785 313.012878 2516.050049 409.112366 2270.830078 432.448578 1770.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303756 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-leucine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-9(2)6-12(17-14(20)8-11(5)19)15(21)18-13(16(22)23)7-10(3)4/h9-13,19H,6-8H2,1-5H3,(H,17,20)(H,18,21)(H,22,23)/t11?,12-,13-/m0/s1 INCHIAUX=YJLXUSOSKGFCHW-SPOOISQMSA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303756 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303756 SCANS=16253 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016303758 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-leucine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O4/c1-5-6-7-8-13(18)16-11(4)14(19)17-12(15(20)21)9-10(2)3/h10-12H,5-9H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=BZNPQUDBHPWBBV-RYUDHWBXSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303758 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303758 SCANS=16254 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303760 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartate_L-leucine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)29-23(21-26(32)33)27(34)30-24(28(35)36)20-22(2)3/h11-12,22-24H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/p-1/b12-11-/t23-,24-/m0/s1 INCHIAUX=NNCHTQLAXONYQH-JKBOYCBVSA-M PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303760 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303760 SCANS=16255 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303762 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-leucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-6-10(4)14(18-13(20)8-11(5)19)15(21)17-12(16(22)23)7-9(2)3/h9-12,14,19H,6-8H2,1-5H3,(H,17,21)(H,18,20)(H,22,23)/t10-,11?,12+,14-/m1/s1 INCHIAUX=BIJGCKBPPBIHDB-VFJKSUPXSA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303762 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303762 SCANS=16256 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016303764 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-leucine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-26(30(37)38)23-28(34)32-25(29(35)36)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SEMAGAPQTGLOSZ-MRMKNCAQSA-N PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303764 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303764 SCANS=16257 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303765 PEPMASS=447.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-aspartate_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C21H38N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-17(25)19(27)23-15(20(28)29)13-18(26)22-16(14-24)21(30)31/h15-17,24-25H,2-14H2,1H3,(H,22,26)(H,23,27)(H,28,29)(H,30,31)/p-1/t15-,16-,17?/m0/s1 INCHIAUX=SFXXQGULYURFOP-PYNWJHIZSA-M PUBMED=AP_175.mzML:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303765 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303765 SCANS=16258 57.070278 1765.420044 70.870338 1403.73999 83.085312 1662.150024 84.630928 1681.199951 86.561699 1864.060059 90.323471 1684.589966 91.506683 1544.189941 96.090637 1501.829956 105.018356 4617.109863 119.03389 5626.310059 133.049637 19548.369141 134.052841 6280.779785 302.095276 1701.670044 375.942871 1740.77002 447.39151 2612.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016303767 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_glycine_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-7-8-9-12-16(21)19-14-17(22)20-13-10-11-15(20)18(23)24/h2,15H,1,3-14H2,(H,19,21)(H,23,24)/t15-/m0/s1 INCHIAUX=UHENFOBHSQBMFE-HNNXBMFYSA-N PUBMED=AP_175.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303767 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303767 SCANS=16259 55.018261 1428.359985 56.050041 2785.919922 56.412552 1298.939941 63.758869 1325.709961 66.458481 1336.48999 67.054626 1999.839966 70.06543 4184.149902 78.139641 1300.01001 78.471397 1343.959961 96.464844 1511.619995 99.104477 7079.410156 100.076042 2189.209961 100.112289 1747.780029 101.083817 2941.679932 102.091743 3419.860107 110.096024 1704.780029 112.075478 1932.130005 112.112213 4224.310059 120.745331 1887.810059 123.044533 2388.780029 128.106842 3684.540039 129.114655 2780.969971 130.122757 5445.419922 138.091339 1694.089966 156.101593 7951.390137 167.117981 4625.399902 169.448502 1432.050049 179.470428 1454.349976 182.021667 1811.170044 184.823196 1429.310059 185.129486 2606.409912 206.153809 17366.369141 222.149963 1825.920044 224.163818 7017.049805 250.144165 5689.569824 279.171051 6479.970215 311.196594 13733.5 339.228821 7411.419922 339.274048 2654.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016303769 PEPMASS=347.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h1,4,6-9,14-15,21H,3,5,10-12H2,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=MVJFODFXXVEFSG-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303769 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303769 SCANS=16260 50.16135 1337.380005 50.329102 3170.070068 53.039131 1755.72998 55.05479 41126.21875 58.029221 9703.870117 59.300961 1735.329956 65.03904 14317.030273 67.788193 1712.359985 70.411453 1491.599976 77.03894 2655.0 80.947983 7031.569824 83.04937 51372.480469 89.038673 34340.609375 91.86274 2255.629883 92.049683 14117.139648 95.049187 10208.959961 101.784988 1658.329956 105.045067 1969.170044 106.065201 1857.640015 114.091438 42435.5 116.049553 36549.0 118.065193 32131.810547 131.036484 6068.799805 132.04451 5087.549805 134.06015 27134.109375 144.044495 326560.65625 149.047089 12035.469727 162.05513 40379.550781 165.119125 2048.389893 185.466492 1733.27002 187.999603 5180.709961 188.034348 980287.625 206.044998 3968.959961 216.065796 284884.53125 306.238037 2225.649902 347.221344 2541.75 END IONS BEGIN IONS TITLE=CCMSLIB00016303771 PEPMASS=347.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h1,4,6-9,14-15,21H,3,5,10-12H2,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=MVJFODFXXVEFSG-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303771 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303771 SCANS=16261 50.328949 3379.629883 50.33102 1529.709961 50.764969 1649.430054 53.039181 2700.649902 54.500702 1640.709961 55.054859 6158.879883 62.368118 1540.890015 63.49752 1419.22998 64.519821 1381.719971 65.039101 14900.269531 77.039017 3217.550049 80.94812 8209.5 83.049347 26795.820312 87.322952 1553.160034 87.366119 1954.199951 89.038643 41530.710938 90.034393 1729.900024 92.049553 12444.849609 95.049156 11647.889648 114.091507 24343.140625 116.049492 43504.238281 118.065193 33414.449219 131.036453 7644.040039 132.044296 6592.959961 134.060043 28218.810547 136.48764 2245.189941 144.04451 381733.4375 149.047363 11087.519531 155.025513 1721.910034 157.789871 1778.800049 162.055069 47041.710938 166.918427 1748.339966 187.989487 2844.810059 187.999588 5765.640137 188.034363 1095597.875 188.069809 8151.379883 202.168762 1903.369995 206.045837 1909.459961 216.065781 277195.5 250.785629 1840.810059 347.218781 2776.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016303773 PEPMASS=424.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-tyrosine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O6/c1-11(25)9-16(27)24(19(21)22)8-2-3-14(20)17(28)23-15(18(29)30)10-12-4-6-13(26)7-5-12/h4-7,11,14-15,25-26H,2-3,8-10,20H2,1H3,(H3,21,22)(H,23,28)(H,29,30)/t11?,14-,15-/m0/s1 INCHIAUX=NYDODTLKZSRLDI-CNSWMUILSA-N PUBMED=AP_175.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303773 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303773 SCANS=16262 53.002651 1659.859985 69.033859 218556.28125 78.006233 2066.689941 87.044189 124802.992188 89.098808 1629.939941 90.258232 1861.099976 92.691467 1926.839966 95.800774 1723.609985 105.054718 3776.219971 113.059753 462227.625 120.380707 1794.589966 121.729462 1720.859985 131.070343 178367.0625 136.021912 1919.380005 136.723465 1912.079956 142.502487 1778.109985 155.029205 1783.089966 155.070618 17673.410156 160.796616 1847.050049 173.081161 7337.75 217.108276 4446.029785 313.012878 2516.050049 409.112366 2270.830078 432.448578 1770.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303775 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-isoleucine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H30N2O5/c1-6-9(3)13(17-12(20)8-11(5)19)15(21)18-14(16(22)23)10(4)7-2/h9-11,13-14,19H,6-8H2,1-5H3,(H,17,20)(H,18,21)(H,22,23)/t9-,10+,11?,13-,14+/m1/s1 INCHIAUX=SLDCUWNZWYNNSD-XIKWGBOVSA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303775 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303775 SCANS=16263 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016303777 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-isoleucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-6-9-10-11-14(21)19-15(12(4)7-2)17(22)20-16(18(23)24)13(5)8-3/h12-13,15-16H,6-11H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15-,16-/m0/s1 INCHIAUX=ZCGBKECMUVVFMN-SDADXPQNSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303777 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303777 SCANS=16264 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303779 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-isoleucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-6-9-10-11-14(21)19-15(12(4)7-2)17(22)20-16(18(23)24)13(5)8-3/h12-13,15-16H,6-11H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,15-,16-/m0/s1 INCHIAUX=ZCGBKECMUVVFMN-SDADXPQNSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303779 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303779 SCANS=16265 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303782 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-proline (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)20-15(12-14-7-4-3-5-8-14)18(23)21-10-6-9-16(21)19(24)25/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=PWFSLPPBARNPEB-HOTGVXAUSA-N PUBMED=AP_175.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303782 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303782 SCANS=16266 50.812511 1060.589966 57.432941 1125.060059 61.60865 1243.550049 63.811211 1320.459961 67.670853 1165.969971 67.748093 1294.449951 69.033913 1620.069946 69.630524 1584.099976 75.951759 1759.839966 80.948227 1635.319946 83.776497 1277.47998 84.080978 2925.590088 87.100601 1408.77002 92.490379 1433.420044 96.080704 2001.790039 99.209473 1632.949951 102.818672 1483.930054 110.050163 1627.349976 183.776962 1770.540039 214.123337 7940.709961 218.081192 9346.200195 226.085052 1816.780029 232.133514 18543.939453 241.107971 2237.77002 246.148804 4109.890137 256.133789 12393.599609 260.128143 5590.890137 260.162384 2293.909912 273.198059 1749.0 274.144104 59368.988281 288.159546 15336.910156 288.382263 1552.400024 301.190308 7583.77002 302.139069 96208.796875 319.201965 9349.400391 347.196411 30007.910156 366.430786 1984.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016303784 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-phenylalanine_L-proline (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)20-15(12-14-7-4-3-5-8-14)18(23)21-10-6-9-16(21)19(24)25/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,22)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=PWFSLPPBARNPEB-HOTGVXAUSA-N PUBMED=AP_175.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303784 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303784 SCANS=16267 58.508671 1469.540039 62.985821 1343.640015 64.769791 1240.670044 67.249077 1447.369995 70.151703 1612.170044 84.080994 4373.379883 86.096764 1594.689941 105.862747 1493.949951 112.075813 2300.429932 124.076012 1481.630005 148.970749 1941.390015 162.091248 2837.169922 214.122635 7635.100098 218.081848 7975.02002 218.212265 1665.630005 232.133347 20899.830078 241.108276 1700.650024 246.149582 6574.279785 256.133728 16108.980469 260.128479 3949.699951 274.144043 65946.117188 274.166901 1462.859985 302.139008 105420.703125 324.857513 1612.650024 347.19751 25365.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016303786 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-alanine_L-threonine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)13-7(3)11(17)14-10(8(4)15)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=MINLALDNFOWYLL-XKSSXDPKSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303786 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303786 SCANS=16268 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016303788 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-isoleucine_L-leucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H38N2O4/c1-6-8-9-10-11-12-17(23)22-18(15(5)7-2)19(24)21-16(20(25)26)13-14(3)4/h14-16,18H,6-13H2,1-5H3,(H,21,24)(H,22,23)(H,25,26)/t15-,16-,18-/m0/s1 INCHIAUX=WNEVOSHHWPNWBJ-BQFCYCMXSA-N PUBMED=AP_175.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303788 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303788 SCANS=16269 53.280338 1615.650024 55.836029 1207.949951 56.553181 1412.849976 57.070461 12170.959961 66.481812 1527.560059 71.049538 33922.390625 74.096901 1600.72998 99.044167 203492.8125 100.111847 1844.329956 102.121078 3059.580078 102.127838 62756.570312 104.413803 1457.969971 109.102074 2252.590088 127.111847 20034.800781 149.239731 1678.349976 171.217682 1526.109985 171.232773 1574.349976 172.133163 12222.740234 210.011642 1770.390015 272.783417 1585.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016303790 PEPMASS=385.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-valine_L-leucine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C21H40N2O4/c1-6-7-8-9-10-11-12-13-18(24)23-19(16(4)5)20(25)22-17(21(26)27)14-15(2)3/h15-17,19H,6-14H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t17-,19-/m0/s1 INCHIAUX=KDEDQLTXCOWIAJ-HKUYNNGSSA-N PUBMED=AP_175.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303790 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303790 SCANS=16270 52.055721 1399.310059 53.002769 1551.170044 54.712029 1460.050049 55.018391 29056.839844 55.05484 7170.709961 57.033989 4916.919922 57.07045 2041.869995 58.065701 4150.77002 67.054657 27980.490234 68.049812 1789.349976 68.617393 1524.27002 69.070236 39529.738281 70.065437 1907.390015 71.049553 4711.290039 71.085716 1456.22998 72.081268 2348.560059 74.096611 8418.679688 79.054489 22072.179688 81.07016 24004.960938 81.659378 1892.130005 83.049156 8230.490234 83.085579 9478.69043 85.064774 2479.780029 87.04422 37120.210938 91.054176 13185.490234 93.069969 28236.839844 95.049294 1980.810059 95.085632 15932.040039 97.028641 4370.069824 97.064842 37202.988281 100.075844 8807.389648 100.112091 7967.709961 101.079521 2263.73999 102.127808 401810.0 105.054649 22405.490234 105.069946 8246.650391 107.048981 3735.969971 107.085587 28798.580078 109.06488 15129.549805 109.101028 9902.490234 109.947563 1782.130005 110.94384 1808.089966 111.080551 9760.389648 114.09169 2399.610107 119.085587 13000.240234 121.101173 3158.709961 123.08004 2313.77002 127.936447 1771.920044 128.96933 1586.709961 129.069794 4517.100098 133.064545 2177.879883 133.10141 6865.600098 135.1064 3853.0 135.116882 100986.023438 137.096405 7083.660156 145.101501 6106.040039 147.079834 2105.959961 147.116959 6462.77002 151.111832 2720.709961 153.114716 2134.350098 153.127487 93066.382812 161.132904 7422.319824 161.145111 2158.330078 165.12796 3043.800049 171.116699 8627.839844 174.198334 2056.209961 179.142563 4274.830078 180.138504 4333.060059 188.16481 3648.699951 189.127335 11448.889648 198.148636 21271.349609 204.098557 1772.719971 207.137985 37316.699219 221.154282 13965.75 232.49324 1954.72998 252.159927 3284.47998 311.581207 1987.790039 325.306671 2726.620117 394.210419 1896.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016303792 PEPMASS=338.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=but-2-ynoic-acid_L-valine_L-histidine (known isomers: 5; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC#CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C15H20N4O4/c1-4-5-12(20)19-13(9(2)3)14(21)18-11(15(22)23)6-10-7-16-8-17-10/h7-9,11,13H,6H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1 INCHIAUX=PLBNDWMFRQZDIU-AAEUAGOBSA-N PUBMED=AP_175.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303792 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303792 SCANS=16271 50.915081 1065.819946 55.01844 1745.73999 61.028809 2476.48999 66.507347 1554.790039 67.776077 1241.47998 69.034019 2190.179932 75.534767 1528.880005 77.324669 1320.51001 78.936096 1621.130005 83.012962 3753.780029 87.043999 1733.329956 89.059799 3246.419922 91.99704 1316.02002 97.028503 17111.689453 98.315697 1478.030029 98.361443 1437.609985 101.570183 1253.329956 103.0392 2492.639893 125.023689 1480.319946 125.059761 3413.129883 129.054367 3647.800049 143.034134 15362.009766 143.07016 3461.129883 144.996765 1395.930054 153.054611 1446.709961 157.04985 5678.819824 157.085968 1702.369995 171.06514 12108.44043 175.06134 1955.089966 175.080795 1357.069946 185.081512 2346.649902 199.097137 2886.709961 203.091309 2909.76001 222.102539 1575.589966 231.122986 7632.100098 289.128265 4082.969971 327.945526 1669.140015 350.19043 1512.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016303794 PEPMASS=385.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_glycine_L-valine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C21H40N2O4/c1-16(2)13-11-9-7-5-6-8-10-12-14-18(24)22-15-19(25)23-20(17(3)4)21(26)27/h16-17,20H,5-15H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)/t20-/m0/s1 INCHIAUX=YSALLSQAVZIRNA-FQEVSTJZSA-N PUBMED=AP_175.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303794 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303794 SCANS=16272 52.055721 1399.310059 53.002769 1551.170044 54.712029 1460.050049 55.018391 29056.839844 55.05484 7170.709961 57.033989 4916.919922 57.07045 2041.869995 58.065701 4150.77002 67.054657 27980.490234 68.049812 1789.349976 68.617393 1524.27002 69.070236 39529.738281 70.065437 1907.390015 71.049553 4711.290039 71.085716 1456.22998 72.081268 2348.560059 74.096611 8418.679688 79.054489 22072.179688 81.07016 24004.960938 81.659378 1892.130005 83.049156 8230.490234 83.085579 9478.69043 85.064774 2479.780029 87.04422 37120.210938 91.054176 13185.490234 93.069969 28236.839844 95.049294 1980.810059 95.085632 15932.040039 97.028641 4370.069824 97.064842 37202.988281 100.075844 8807.389648 100.112091 7967.709961 101.079521 2263.73999 102.127808 401810.0 105.054649 22405.490234 105.069946 8246.650391 107.048981 3735.969971 107.085587 28798.580078 109.06488 15129.549805 109.101028 9902.490234 109.947563 1782.130005 110.94384 1808.089966 111.080551 9760.389648 114.09169 2399.610107 119.085587 13000.240234 121.101173 3158.709961 123.08004 2313.77002 127.936447 1771.920044 128.96933 1586.709961 129.069794 4517.100098 133.064545 2177.879883 133.10141 6865.600098 135.1064 3853.0 135.116882 100986.023438 137.096405 7083.660156 145.101501 6106.040039 147.079834 2105.959961 147.116959 6462.77002 151.111832 2720.709961 153.114716 2134.350098 153.127487 93066.382812 161.132904 7422.319824 161.145111 2158.330078 165.12796 3043.800049 171.116699 8627.839844 174.198334 2056.209961 179.142563 4274.830078 180.138504 4333.060059 188.16481 3648.699951 189.127335 11448.889648 198.148636 21271.349609 204.098557 1772.719971 207.137985 37316.699219 221.154282 13965.75 232.49324 1954.72998 252.159927 3284.47998 311.581207 1987.790039 325.306671 2726.620117 394.210419 1896.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016303796 PEPMASS=424.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-arginine_L-tyrosine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29N5O6/c1-30-10-8-16(26)24-19(21)22-9-2-3-14(20)17(27)23-15(18(28)29)11-12-4-6-13(25)7-5-12/h4-7,14-15,25H,2-3,8-11,20H2,1H3,(H,23,27)(H,28,29)(H3,21,22,24,26)/t14-,15-/m0/s1 INCHIAUX=QWRUTBIQCDACNI-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303796 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303796 SCANS=16273 53.002651 1659.859985 69.033859 218556.28125 78.006233 2066.689941 87.044189 124802.992188 89.098808 1629.939941 90.258232 1861.099976 92.691467 1926.839966 95.800774 1723.609985 105.054718 3776.219971 113.059753 462227.625 120.380707 1794.589966 121.729462 1720.859985 131.070343 178367.0625 136.021912 1919.380005 136.723465 1912.079956 142.502487 1778.109985 155.029205 1783.089966 155.070618 17673.410156 160.796616 1847.050049 173.081161 7337.75 217.108276 4446.029785 313.012878 2516.050049 409.112366 2270.830078 432.448578 1770.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303798 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-isoleucine_L-leucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C20H38N2O4/c1-6-8-9-10-11-12-17(23)22-18(15(5)7-2)19(24)21-16(20(25)26)13-14(3)4/h14-16,18H,6-13H2,1-5H3,(H,21,24)(H,22,23)(H,25,26)/t15-,16+,18-/m1/s1 INCHIAUX=WNEVOSHHWPNWBJ-SOLBZPMBSA-N PUBMED=AP_175.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303798 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303798 SCANS=16274 53.280338 1615.650024 55.836029 1207.949951 56.553181 1412.849976 57.070461 12170.959961 66.481812 1527.560059 71.049538 33922.390625 74.096901 1600.72998 99.044167 203492.8125 100.111847 1844.329956 102.121078 3059.580078 102.127838 62756.570312 104.413803 1457.969971 109.102074 2252.590088 127.111847 20034.800781 149.239731 1678.349976 171.217682 1526.109985 171.232773 1574.349976 172.133163 12222.740234 210.011642 1770.390015 272.783417 1585.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016303800 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-alanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O4/c1-6-8-10(4)13(18)17-12(9(3)7-2)14(19)16-11(5)15(20)21/h9-12H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10?,11-,12-/m0/s1 INCHIAUX=GYHOJGOOUULYPX-XHGCHNAGSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303800 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303800 SCANS=16275 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303802 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-leucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-9-13(6)16(21)20-15(12(5)8-2)17(22)19-14(18(23)24)10-11(3)4/h11-15H,7-10H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13?,14+,15-/m1/s1 INCHIAUX=JFJOTPSDBMAFRR-FSJTYKKLSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303802 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303802 SCANS=16276 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303804 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-leucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-9-13(6)16(21)20-15(12(5)8-2)17(22)19-14(18(23)24)10-11(3)4/h11-15H,7-10H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13?,14+,15-/m1/s1 INCHIAUX=JFJOTPSDBMAFRR-FSJTYKKLSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303804 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303804 SCANS=16277 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303806 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-9-15(21)19-14(18(25)26)11-16(22)20-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14H,1,3,9-11H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=DFFZEBPPZUTORG-KBPBESRZSA-N PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303806 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303806 SCANS=16278 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303808 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartic acid_L-isoleucine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)O INCHI=InChI=1S/C28H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)29-23(27(33)34)21-25(32)30-26(28(35)36)22(3)5-2/h12-13,22-23,26H,4-11,14-21H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/b13-12-/t22-,23-,26-/m0/s1 INCHIAUX=MWGJBBKMCMTUID-OQUOSUPGSA-N PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303808 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303808 SCANS=16279 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303810 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-leucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-7-11(5)14(19-15(20)12(6)8-2)16(21)18-13(17(22)23)9-10(3)4/h8,10-11,13-14H,7,9H2,1-6H3,(H,18,21)(H,19,20)(H,22,23)/b12-8+/t11-,13-,14-/m0/s1 INCHIAUX=DRMMLZWQZMLVOF-ZRYOWNSCSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303810 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303810 SCANS=16280 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303812 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-leucine_L-alanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H28N2O4/c1-5-6-7-8-13(18)17-12(9-10(2)3)14(19)16-11(4)15(20)21/h10-12H,5-9H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t11-,12-/m0/s1 INCHIAUX=CMIBSPLVUSNSKG-RYUDHWBXSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303812 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303812 SCANS=16281 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303814 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)31-25(22-23-27(34)35)29(36)32-28(24(2)3)30(37)38/h11-12,24-25,28H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/p-1/b12-11-/t25-,28-/m0/s1 INCHIAUX=RVTYEVQADCAYOO-WNNSPIATSA-M PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303814 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303814 SCANS=16282 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303816 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-isoleucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-10-13(6)16(21)19-14(11(4)8-2)17(22)20-15(18(23)24)12(5)9-3/h11-15H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12+,13?,14-,15+/m1/s1 INCHIAUX=POJRSZDBIBPMCJ-WQGXVZNYSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303816 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303816 SCANS=16283 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303818 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_D-isoleucine_L-isoleucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-10-13(6)16(21)19-14(11(4)8-2)17(22)20-15(18(23)24)12(5)9-3/h11-15H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12+,13?,14-,15+/m1/s1 INCHIAUX=POJRSZDBIBPMCJ-WQGXVZNYSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303818 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303818 SCANS=16284 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303819 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-isoleucine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(29(35)36)23-27(34)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=NTRYJBXHJVFDQK-ZXFPNEFBSA-N PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303819 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303819 SCANS=16285 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303821 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-isoleucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-10-13(6)16(21)19-14(11(4)8-2)17(22)20-15(18(23)24)12(5)9-3/h11-15H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-,13?,14-,15-/m0/s1 INCHIAUX=POJRSZDBIBPMCJ-CMTGQMGJSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303821 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303821 SCANS=16286 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303824 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-isoleucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-10-13(6)16(21)19-14(11(4)8-2)17(22)20-15(18(23)24)12(5)9-3/h11-15H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-,13?,14-,15-/m0/s1 INCHIAUX=POJRSZDBIBPMCJ-CMTGQMGJSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303824 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303824 SCANS=16287 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303826 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-alanine_L-valine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H34N2O4/c1-5-6-7-8-9-10-11-12-15(21)19-14(4)17(22)20-16(13(2)3)18(23)24/h13-14,16H,5-12H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=PWMGPDAKSANQOC-HOCLYGCPSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303826 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303826 SCANS=16288 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303828 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-alanine_L-valine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H34N2O4/c1-5-6-7-8-9-10-11-12-15(21)19-14(4)17(22)20-16(13(2)3)18(23)24/h13-14,16H,5-12H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=PWMGPDAKSANQOC-HOCLYGCPSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303828 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303828 SCANS=16289 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303830 PEPMASS=566.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid_L-histidine_L-lysine (known isomers: 3; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C30H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(36)35-27(22-25-23-32-24-34-25)29(37)33-21-18-17-19-26(31)30(38)39/h6-7,9-10,12-13,23-24,26-27H,2-5,8,11,14-22,31H2,1H3,(H,32,34)(H,33,37)(H,35,36)(H,38,39)/b7-6-,10-9-,13-12-/t26-,27-/m0/s1 INCHIAUX=OJZCIFKFNLDVBP-VVOKATLGSA-N PUBMED=AP_175.mzML:scan:3087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303830 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303830 SCANS=16290 55.054798 47889.730469 61.977551 9378.540039 65.655838 7820.140137 67.054527 24744.439453 72.516792 8679.769531 73.065086 11450.200195 79.054482 20122.25 81.070091 55904.378906 83.049347 91071.40625 83.085564 17301.900391 91.054153 18349.769531 93.07 34486.050781 95.085716 52117.660156 98.517326 9085.150391 100.0756 96954.929688 105.069847 52933.789062 107.085609 36348.820312 109.100861 21993.669922 115.075233 35176.128906 117.069427 9374.379883 119.085373 28435.960938 121.101158 23678.580078 131.085419 20815.529297 133.100937 41372.339844 135.116165 11931.009766 143.085754 20231.480469 145.101456 51611.539062 147.116699 34452.539062 149.096039 13118.709961 149.132675 15257.360352 154.775757 9412.839844 157.101242 37237.25 159.11731 64399.089844 161.097336 10100.75 161.132538 14329.099609 169.101028 12840.700195 171.117264 20386.380859 173.132675 22731.839844 183.117767 14360.799805 185.096771 14221.30957 185.132889 34097.300781 187.14827 22209.279297 199.148102 44184.921875 209.132385 35979.550781 211.148254 27663.25 212.208771 10608.669922 213.164261 34767.429688 215.180145 13973.5 227.142883 48476.03125 227.179688 22349.769531 229.158859 11424.75 239.180084 21393.410156 241.158875 11901.719727 241.195572 14203.769531 259.169495 13269.280273 319.243652 47900.878906 337.252747 71882.71875 342.64978 10243.799805 369.232483 18519.949219 369.279297 413628.28125 485.382294 11242.780273 557.462097 10504.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016303832 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-leucine_L-alanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H28N2O4/c1-6-10(4)8-13(18)17-12(7-9(2)3)14(19)16-11(5)15(20)21/h9-12H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-,12-/m0/s1 INCHIAUX=XYHXHGAGLBGTIV-RAMGSTBQSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303832 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303832 SCANS=16291 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303833 PEPMASS=347.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h1,4,6-9,14-15,21H,3,5,10-12H2,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m0/s1 INCHIAUX=MVJFODFXXVEFSG-LSDHHAIUSA-N PUBMED=AP_175.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303833 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303833 SCANS=16292 50.16135 1337.380005 50.329102 3170.070068 53.039131 1755.72998 55.05479 41126.21875 58.029221 9703.870117 59.300961 1735.329956 65.03904 14317.030273 67.788193 1712.359985 70.411453 1491.599976 77.03894 2655.0 80.947983 7031.569824 83.04937 51372.480469 89.038673 34340.609375 91.86274 2255.629883 92.049683 14117.139648 95.049187 10208.959961 101.784988 1658.329956 105.045067 1969.170044 106.065201 1857.640015 114.091438 42435.5 116.049553 36549.0 118.065193 32131.810547 131.036484 6068.799805 132.04451 5087.549805 134.06015 27134.109375 144.044495 326560.65625 149.047089 12035.469727 162.05513 40379.550781 165.119125 2048.389893 185.466492 1733.27002 187.999603 5180.709961 188.034348 980287.625 206.044998 3968.959961 216.065796 284884.53125 306.238037 2225.649902 347.221344 2541.75 END IONS BEGIN IONS TITLE=CCMSLIB00016303835 PEPMASS=347.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-phenylalanine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O5/c1-2-3-5-10-16(22)19-15(12-21)17(23)20-14(18(24)25)11-13-8-6-4-7-9-13/h1,4,6-9,14-15,21H,3,5,10-12H2,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m0/s1 INCHIAUX=MVJFODFXXVEFSG-LSDHHAIUSA-N PUBMED=AP_175.mzML:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303835 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303835 SCANS=16293 50.328949 3379.629883 50.33102 1529.709961 50.764969 1649.430054 53.039181 2700.649902 54.500702 1640.709961 55.054859 6158.879883 62.368118 1540.890015 63.49752 1419.22998 64.519821 1381.719971 65.039101 14900.269531 77.039017 3217.550049 80.94812 8209.5 83.049347 26795.820312 87.322952 1553.160034 87.366119 1954.199951 89.038643 41530.710938 90.034393 1729.900024 92.049553 12444.849609 95.049156 11647.889648 114.091507 24343.140625 116.049492 43504.238281 118.065193 33414.449219 131.036453 7644.040039 132.044296 6592.959961 134.060043 28218.810547 136.48764 2245.189941 144.04451 381733.4375 149.047363 11087.519531 155.025513 1721.910034 157.789871 1778.800049 162.055069 47041.710938 166.918427 1748.339966 187.989487 2844.810059 187.999588 5765.640137 188.034363 1095597.875 188.069809 8151.379883 202.168762 1903.369995 206.045837 1909.459961 216.065781 277195.5 250.785629 1840.810059 347.218781 2776.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016303837 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-glutamate_L-valine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(31)29-23(20-21-25(32)33)27(34)30-26(22(2)3)28(35)36/h11-12,22-23,26H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/p-1/b12-11-/t23-,26-/m0/s1 INCHIAUX=ICZCIZPZWOXDNB-DZLQFSGCSA-M PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303837 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303837 SCANS=16294 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303839 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-aspartic acid (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)30-26(22(3)5-2)27(34)29-23(28(35)36)21-25(32)33/h12-13,22-23,26H,4-11,14-21H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/b13-12-/t22-,23+,26-/m1/s1 INCHIAUX=IJBBNWVBXPLJHG-TUWHCISKSA-N PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303839 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303839 SCANS=16295 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303842 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-aspartic acid_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-9-15(21)19-13(11-16(22)23)17(24)20-14(18(25)26)10-12-7-5-4-6-8-12/h2,4-8,13-14H,1,3,9-11H2,(H,19,21)(H,20,24)(H,22,23)(H,25,26)/t13-,14-/m0/s1 INCHIAUX=BMNOZFRXEFXSPD-KBPBESRZSA-N PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303842 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303842 SCANS=16296 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303844 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O4/c1-5-6-7-8-11(17)15-10(4)13(18)16-12(9(2)3)14(19)20/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)/t10-,12-/m0/s1 INCHIAUX=QAWNMLRWUYWHQL-JQWIXIFHSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303844 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303844 SCANS=16297 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016303846 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-isoleucine_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C16H28N2O4/c1-7-10(5)13(18-14(19)11(6)8-2)15(20)17-12(9(3)4)16(21)22/h8-10,12-13H,7H2,1-6H3,(H,17,20)(H,18,19)(H,21,22)/b11-8+/t10-,12-,13-/m0/s1 INCHIAUX=NWKNXRCKLZITFN-CXPKKORXSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303846 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303846 SCANS=16298 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303848 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-leucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H28N2O4/c1-7-11(6)13(16(21)22)18-15(20)12(8-9(2)3)17-14(19)10(4)5/h9,11-13H,4,7-8H2,1-3,5-6H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-,13-/m0/s1 INCHIAUX=WZUWCJXQKALYPC-AVGNSLFASA-N PUBMED=AP_175.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303848 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303848 SCANS=16299 52.86882 1364.400024 54.010731 1133.150024 57.953289 1189.829956 58.06567 2553.659912 59.049709 2614.159912 60.773331 1197.560059 62.738369 1181.290039 65.432899 1280.719971 66.393044 1222.060059 69.033882 37883.230469 71.049553 41919.949219 74.096863 2051.899902 81.790787 1386.390015 84.959953 1913.560059 85.498917 1518.430054 87.044067 1631.869995 91.054291 19380.550781 94.410133 1369.959961 99.044098 218347.8125 100.112106 2314.919922 102.127808 72543.546875 102.970169 1844.25 114.055038 59989.640625 134.319839 1447.380005 140.107086 4342.97998 141.109711 1846.040039 142.123383 2754.350098 143.126175 2590.51001 146.56926 1539.109985 149.023224 10384.669922 194.184555 1420.800049 203.882339 1596.26001 208.061142 3324.070068 220.906052 2047.079956 243.877289 1598.540039 246.351456 1458.599976 313.213867 2230.600098 313.267517 6651.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016303849 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H26N2O4/c1-6-9(4)12(16-11(17)7-8(2)3)13(18)15-10(5)14(19)20/h8-10,12H,6-7H2,1-5H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10-,12-/m0/s1 INCHIAUX=BAPOMJGBBUZXFE-NHCYSSNCSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303849 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303849 SCANS=16300 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016303852 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O4/c1-6-9(4)7-11(17)15-10(5)13(18)16-12(8(2)3)14(19)20/h8-10,12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/t9?,10-,12-/m0/s1 INCHIAUX=DHHJXRWYBXVYKF-CIZBPJNJSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303852 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303852 SCANS=16301 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016303854 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_glycine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)15-12(9(2)3)13(19)14-8-11(17)18/h9,12H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=ILMQQRNWNNCFPT-LBPRGKRZSA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303854 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303854 SCANS=16302 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303856 PEPMASS=385.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=palmitic-acid_glycine_L-alanine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C21H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(24)22-17-20(25)23-18(2)21(26)27/h18H,3-17H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t18-/m0/s1 INCHIAUX=KVWALPIXKZBDQL-SFHVURJKSA-N PUBMED=AP_175.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303856 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303856 SCANS=16303 52.055721 1399.310059 53.002769 1551.170044 54.712029 1460.050049 55.018391 29056.839844 55.05484 7170.709961 57.033989 4916.919922 57.07045 2041.869995 58.065701 4150.77002 67.054657 27980.490234 68.049812 1789.349976 68.617393 1524.27002 69.070236 39529.738281 70.065437 1907.390015 71.049553 4711.290039 71.085716 1456.22998 72.081268 2348.560059 74.096611 8418.679688 79.054489 22072.179688 81.07016 24004.960938 81.659378 1892.130005 83.049156 8230.490234 83.085579 9478.69043 85.064774 2479.780029 87.04422 37120.210938 91.054176 13185.490234 93.069969 28236.839844 95.049294 1980.810059 95.085632 15932.040039 97.028641 4370.069824 97.064842 37202.988281 100.075844 8807.389648 100.112091 7967.709961 101.079521 2263.73999 102.127808 401810.0 105.054649 22405.490234 105.069946 8246.650391 107.048981 3735.969971 107.085587 28798.580078 109.06488 15129.549805 109.101028 9902.490234 109.947563 1782.130005 110.94384 1808.089966 111.080551 9760.389648 114.09169 2399.610107 119.085587 13000.240234 121.101173 3158.709961 123.08004 2313.77002 127.936447 1771.920044 128.96933 1586.709961 129.069794 4517.100098 133.064545 2177.879883 133.10141 6865.600098 135.1064 3853.0 135.116882 100986.023438 137.096405 7083.660156 145.101501 6106.040039 147.079834 2105.959961 147.116959 6462.77002 151.111832 2720.709961 153.114716 2134.350098 153.127487 93066.382812 161.132904 7422.319824 161.145111 2158.330078 165.12796 3043.800049 171.116699 8627.839844 174.198334 2056.209961 179.142563 4274.830078 180.138504 4333.060059 188.16481 3648.699951 189.127335 11448.889648 198.148636 21271.349609 204.098557 1772.719971 207.137985 37316.699219 221.154282 13965.75 232.49324 1954.72998 252.159927 3284.47998 311.581207 1987.790039 325.306671 2726.620117 394.210419 1896.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016303858 PEPMASS=447.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_D-serine_L-aspartic acid (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C21H38N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-17(25)20(29)23-16(14-24)19(28)22-15(21(30)31)13-18(26)27/h15-17,24-25H,2-14H2,1H3,(H,22,28)(H,23,29)(H,26,27)(H,30,31)/t15-,16+,17?/m0/s1 INCHIAUX=AMXIPJJEMDNRRO-RTKIROINSA-N PUBMED=AP_175.mzML:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303858 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303858 SCANS=16304 57.070278 1765.420044 70.870338 1403.73999 83.085312 1662.150024 84.630928 1681.199951 86.561699 1864.060059 90.323471 1684.589966 91.506683 1544.189941 96.090637 1501.829956 105.018356 4617.109863 119.03389 5626.310059 133.049637 19548.369141 134.052841 6280.779785 302.095276 1701.670044 375.942871 1740.77002 447.39151 2612.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016303860 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C14H26N2O4/c1-6-9(4)12(16-11(17)7-8(2)3)13(18)15-10(5)14(19)20/h8-10,12H,6-7H2,1-5H3,(H,15,18)(H,16,17)(H,19,20)/t9-,10+,12-/m1/s1 INCHIAUX=BAPOMJGBBUZXFE-JFGNBEQYSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303860 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303860 SCANS=16305 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016303862 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undec-10-enoic-acid_L-proline_glycine (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCC(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-7-8-9-12-16(21)20-13-10-11-15(20)18(24)19-14-17(22)23/h2,15H,1,3-14H2,(H,19,24)(H,22,23)/t15-/m0/s1 INCHIAUX=PVKJQOSOXJIJSS-HNNXBMFYSA-N PUBMED=AP_175.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303862 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303862 SCANS=16306 55.018261 1428.359985 56.050041 2785.919922 56.412552 1298.939941 63.758869 1325.709961 66.458481 1336.48999 67.054626 1999.839966 70.06543 4184.149902 78.139641 1300.01001 78.471397 1343.959961 96.464844 1511.619995 99.104477 7079.410156 100.076042 2189.209961 100.112289 1747.780029 101.083817 2941.679932 102.091743 3419.860107 110.096024 1704.780029 112.075478 1932.130005 112.112213 4224.310059 120.745331 1887.810059 123.044533 2388.780029 128.106842 3684.540039 129.114655 2780.969971 130.122757 5445.419922 138.091339 1694.089966 156.101593 7951.390137 167.117981 4625.399902 169.448502 1432.050049 179.470428 1454.349976 182.021667 1811.170044 184.823196 1429.310059 185.129486 2606.409912 206.153809 17366.369141 222.149963 1825.920044 224.163818 7017.049805 250.144165 5689.569824 279.171051 6479.970215 311.196594 13733.5 339.228821 7411.419922 339.274048 2654.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016303863 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-aspartic acid (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(22-24(2)3)29(36)32-26(30(37)38)23-28(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=KARSTBAGEKSQTQ-MRMKNCAQSA-N PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303863 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303863 SCANS=16307 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303865 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_175.mzML:scan:2584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303865 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303865 SCANS=16308 50.32906 6898.540039 53.039219 4388.580078 62.134399 3772.870117 63.023579 3575.860107 65.038986 29570.179688 77.038834 9375.570312 87.044212 12321.599609 89.038628 89420.351562 89.678139 4733.629883 92.049744 26182.009766 95.049202 17821.289062 101.091904 3983.139893 104.852333 4238.060059 116.049606 114802.226562 118.065208 64442.820312 131.036652 26733.320312 132.044418 17898.5 134.060181 55645.398438 136.800201 3859.320068 144.044525 770762.4375 149.047501 26373.660156 151.160126 3786.870117 162.055191 96734.5625 162.628952 5523.830078 187.999634 14732.839844 188.034409 2316463.75 199.094986 9744.980469 206.046555 4719.700195 209.116394 4843.02002 216.065842 609888.6875 218.798355 4497.830078 237.110962 5110.879883 239.749527 4075.459961 255.120773 33484.210938 255.734009 4780.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016303867 PEPMASS=333.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_glycine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H20N2O5/c1-2-3-4-5-15(21)18-11-16(22)19-14(17(23)24)10-12-6-8-13(20)9-7-12/h1,6-9,14,20H,3-5,10-11H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m0/s1 INCHIAUX=XWSBCRVNSRUQCL-AWEZNQCLSA-N PUBMED=AP_175.mzML:scan:2755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303867 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303867 SCANS=16309 50.14748 1513.329956 52.670712 1438.420044 53.03904 2640.879883 54.500019 3524.790039 55.018532 3173.669922 55.054798 25155.050781 57.125011 1414.170044 58.662949 1931.050049 63.023521 2133.639893 65.039093 32930.269531 77.038818 4711.140137 80.948151 2727.219971 83.049347 88960.65625 89.034477 1205.410034 89.038651 91849.132812 89.044212 3763.879883 92.049492 21548.630859 95.049248 20829.710938 100.075752 4527.779785 103.041687 2329.050049 105.044739 5490.109863 111.04409 2974.449951 113.864738 2121.25 116.04953 81806.71875 118.065163 54603.679688 122.97538 1900.97998 128.505356 2152.97998 131.036804 11394.980469 132.044479 14440.900391 134.052139 1459.119995 134.060074 58812.46875 144.044525 636398.625 149.047211 23842.369141 162.055145 78387.0 162.068741 3903.330078 162.588409 2420.27002 184.628296 2020.300049 185.703156 1654.170044 187.998825 10333.830078 188.034363 1624353.125 188.061478 9810.620117 188.069153 9081.549805 188.131607 1928.069946 206.044952 5383.149902 206.60701 2026.060059 216.065811 323986.59375 229.059708 2862.75 255.746567 4477.5 295.255676 1767.859985 301.029602 2700.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016303869 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-isoleucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-6-9-10-13(20)18-14(11(4)7-2)16(21)19-15(17(22)23)12(5)8-3/h9-12,14-15H,6-8H2,1-5H3,(H,18,20)(H,19,21)(H,22,23)/b10-9+/t11-,12-,14-,15-/m0/s1 INCHIAUX=AUGPXXZAWPXIKA-ZEMRCBGISA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303869 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303869 SCANS=16310 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303872 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-leucine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O4/c1-6-10(4)8-13(18)16-11(5)14(19)17-12(15(20)21)7-9(2)3/h9-12H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-,12-/m0/s1 INCHIAUX=NTDUXNHRRZYOJA-RAMGSTBQSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303872 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303872 SCANS=16311 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303874 PEPMASS=347.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-tyrosine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h1,7-10,12,15,21H,4-6,11H2,2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZUCQMSVOEAWLJK-WFASDCNBSA-N PUBMED=AP_175.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303874 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303874 SCANS=16312 50.16135 1337.380005 50.329102 3170.070068 53.039131 1755.72998 55.05479 41126.21875 58.029221 9703.870117 59.300961 1735.329956 65.03904 14317.030273 67.788193 1712.359985 70.411453 1491.599976 77.03894 2655.0 80.947983 7031.569824 83.04937 51372.480469 89.038673 34340.609375 91.86274 2255.629883 92.049683 14117.139648 95.049187 10208.959961 101.784988 1658.329956 105.045067 1969.170044 106.065201 1857.640015 114.091438 42435.5 116.049553 36549.0 118.065193 32131.810547 131.036484 6068.799805 132.04451 5087.549805 134.06015 27134.109375 144.044495 326560.65625 149.047089 12035.469727 162.05513 40379.550781 165.119125 2048.389893 185.466492 1733.27002 187.999603 5180.709961 188.034348 980287.625 206.044998 3968.959961 216.065796 284884.53125 306.238037 2225.649902 347.221344 2541.75 END IONS BEGIN IONS TITLE=CCMSLIB00016303876 PEPMASS=347.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-alanine_L-tyrosine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O5/c1-3-4-5-6-16(22)19-12(2)17(23)20-15(18(24)25)11-13-7-9-14(21)10-8-13/h1,7-10,12,15,21H,4-6,11H2,2H3,(H,19,22)(H,20,23)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=ZUCQMSVOEAWLJK-WFASDCNBSA-N PUBMED=AP_175.mzML:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303876 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303876 SCANS=16313 50.328949 3379.629883 50.33102 1529.709961 50.764969 1649.430054 53.039181 2700.649902 54.500702 1640.709961 55.054859 6158.879883 62.368118 1540.890015 63.49752 1419.22998 64.519821 1381.719971 65.039101 14900.269531 77.039017 3217.550049 80.94812 8209.5 83.049347 26795.820312 87.322952 1553.160034 87.366119 1954.199951 89.038643 41530.710938 90.034393 1729.900024 92.049553 12444.849609 95.049156 11647.889648 114.091507 24343.140625 116.049492 43504.238281 118.065193 33414.449219 131.036453 7644.040039 132.044296 6592.959961 134.060043 28218.810547 136.48764 2245.189941 144.04451 381733.4375 149.047363 11087.519531 155.025513 1721.910034 157.789871 1778.800049 162.055069 47041.710938 166.918427 1748.339966 187.989487 2844.810059 187.999588 5765.640137 188.034363 1095597.875 188.069809 8151.379883 202.168762 1903.369995 206.045837 1909.459961 216.065781 277195.5 250.785629 1840.810059 347.218781 2776.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016303878 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-isoleucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-6-9-10-11-14(21)19-15(12(4)7-2)17(22)20-16(18(23)24)13(5)8-3/h12-13,15-16H,6-11H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13+,15-,16+/m1/s1 INCHIAUX=ZCGBKECMUVVFMN-CLWVCHIJSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303878 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303878 SCANS=16314 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303880 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-isoleucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-6-9-10-11-14(21)19-15(12(4)7-2)17(22)20-16(18(23)24)13(5)8-3/h12-13,15-16H,6-11H2,1-5H3,(H,19,21)(H,20,22)(H,23,24)/t12-,13+,15-,16+/m1/s1 INCHIAUX=ZCGBKECMUVVFMN-CLWVCHIJSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303880 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303880 SCANS=16315 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303882 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-aspartate_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-9-15(21)19-13(11-16(22)23)17(24)20-14(18(25)26)10-12-7-5-4-6-8-12/h2,4-8,13-14H,1,3,9-11H2,(H,19,21)(H,20,24)(H,22,23)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=BMNOZFRXEFXSPD-KBPBESRZSA-M PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303882 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303882 SCANS=16316 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303884 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-leucine_L-isoleucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-6-8-9-14(20)18-13(10-11(3)4)16(21)19-15(17(22)23)12(5)7-2/h8-9,11-13,15H,6-7,10H2,1-5H3,(H,18,20)(H,19,21)(H,22,23)/b9-8+/t12-,13-,15-/m0/s1 INCHIAUX=IIEQCQQELFYKRJ-SBAGYMOZSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303884 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303884 SCANS=16317 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303886 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_glycine_L-threonine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-4-5-7(2)11(17)13-6-9(16)14-10(8(3)15)12(18)19/h7-8,10,15H,4-6H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)/t7?,8-,10+/m1/s1 INCHIAUX=WZHLMNDYSCJXMK-VWHDNNRLSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303886 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303886 SCANS=16318 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016303888 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-alanine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)30-24(21-22-26(32)33)27(34)29-23(2)28(35)36/h10-11,23-24H,3-9,12-22H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/p-1/b11-10-/t23-,24-/m0/s1 INCHIAUX=PNKCXIWWZSDRHE-XCOSKEMDSA-M PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303888 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303888 SCANS=16319 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303890 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-isoleucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C20H38N2O4/c1-6-9-10-11-12-13-16(23)21-17(14(4)7-2)19(24)22-18(20(25)26)15(5)8-3/h14-15,17-18H,6-13H2,1-5H3,(H,21,23)(H,22,24)(H,25,26)/t14-,15-,17-,18-/m0/s1 INCHIAUX=LWXUVELJRLTIPY-LAQRGFTBSA-N PUBMED=AP_175.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303890 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303890 SCANS=16320 53.280338 1615.650024 55.836029 1207.949951 56.553181 1412.849976 57.070461 12170.959961 66.481812 1527.560059 71.049538 33922.390625 74.096901 1600.72998 99.044167 203492.8125 100.111847 1844.329956 102.121078 3059.580078 102.127838 62756.570312 104.413803 1457.969971 109.102074 2252.590088 127.111847 20034.800781 149.239731 1678.349976 171.217682 1526.109985 171.232773 1574.349976 172.133163 12222.740234 210.011642 1770.390015 272.783417 1585.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016303892 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_glycine_L-valine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H24N2O4/c1-4-5-6-7-10(16)14-8-11(17)15-12(9(2)3)13(18)19/h9,12H,4-8H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=HQJWUSDGEBCZLU-LBPRGKRZSA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303892 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303892 SCANS=16321 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303894 PEPMASS=390.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-arginine (known isomers: 4; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H27N5O4/c1-12(2)16(25)23-15(11-13-7-4-3-5-8-13)17(26)24-19(21)22-10-6-9-14(20)18(27)28/h3-5,7-8,14-15H,1,6,9-11,20H2,2H3,(H,23,25)(H,27,28)(H3,21,22,24,26)/t14-,15-/m0/s1 INCHIAUX=ICKRUANODLLAAE-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303894 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303894 SCANS=16322 55.423672 1358.780029 55.51292 1333.329956 62.879478 1328.449951 69.033882 61069.398438 69.82547 1385.569946 72.044746 71303.65625 72.04808 1473.300049 87.04425 8894.620117 110.982368 1692.569946 114.0914 83724.523438 126.515587 1445.150024 132.102203 10143.80957 155.070328 3623.919922 200.127838 2879.530029 218.139938 2590.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016303896 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-aspartic acid (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)32-28(24(3)5-2)29(36)31-25(30(37)38)23-27(34)35/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=PNJKJRMKEVQTBS-ZXFPNEFBSA-N PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303896 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303896 SCANS=16323 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303898 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-leucine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-10(2)8-12(16(21)22)17-15(20)13-6-5-7-18(13)14(19)9-11(3)4/h10-13H,5-9H2,1-4H3,(H,17,20)(H,21,22)/t12-,13-/m0/s1 INCHIAUX=CVLADLRZMLXPLQ-STQMWFEESA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303898 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303898 SCANS=16324 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303900 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-alanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O4/c1-5-7-8-9-12(18)17-13(10(3)6-2)14(19)16-11(4)15(20)21/h10-11,13H,5-9H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=RJHORHYFVJGZPG-GVXVVHGQSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303900 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303900 SCANS=16325 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303902 PEPMASS=408.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-phenylalanine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N(CCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=N)N INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)24(19(21)22)9-5-8-14(20)17(27)23-15(18(28)29)11-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H3,21,22)(H,23,27)(H,28,29)/t12?,14-,15-/m0/s1 INCHIAUX=UEOJSAGKKKCYQQ-ZRNAQANOSA-N PUBMED=AP_175.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303902 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303902 SCANS=16326 65.139503 1577.469971 69.033882 238706.515625 73.065063 22226.619141 87.044159 56455.089844 87.574013 1901.560059 96.6101 1757.719971 105.05471 3857.02002 115.075531 27104.660156 123.181923 1598.030029 133.085892 14564.019531 155.070312 32842.960938 170.943939 1578.859985 173.081284 11809.160156 191.091476 4179.419922 201.112579 4287.029785 219.122711 8664.19043 227.930984 1868.300049 259.1185 2412.149902 324.730652 2112.699951 333.669067 1686.619995 354.251373 2621.429932 372.845703 1786.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016303904 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_glycine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)12(13(19)14-7-11(17)18)15-10(16)6-8(2)3/h8-9,12H,5-7H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t9-,12-/m1/s1 INCHIAUX=ADXVSEOYCUTOCM-BXKDBHETSA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303904 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303904 SCANS=16327 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303906 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(14-9(15)5-6-19-4)11(16)13-8(3)12(17)18/h7-8,10H,5-6H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=HVIIAXAWJSMDML-WPRPVWTQSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303906 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303906 SCANS=16328 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016303908 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-6(2)10(12(18)19)14-11(17)8(4)13-9(16)5-7(3)15/h6-8,10,15H,5H2,1-4H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,10-/m0/s1 INCHIAUX=BIABWHFJTXLYHB-CFGJQEBVSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303908 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303908 SCANS=16329 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016303910 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-alanine_L-leucine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C15H28N2O4/c1-6-7-10(4)13(18)16-11(5)14(19)17-12(15(20)21)8-9(2)3/h9-12H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-,12-/m0/s1 INCHIAUX=JAFAHCPFAZVQKX-RAMGSTBQSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303910 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303910 SCANS=16330 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303912 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-leucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-6-8-9-10-15(21)20-16(13(5)7-2)17(22)19-14(18(23)24)11-12(3)4/h12-14,16H,6-11H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-,16-/m0/s1 INCHIAUX=DRMKMVREMSWTRU-DZKIICNBSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303912 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303912 SCANS=16331 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303914 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-isoleucine_L-leucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-6-8-9-10-15(21)20-16(13(5)7-2)17(22)19-14(18(23)24)11-12(3)4/h12-14,16H,6-11H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14-,16-/m0/s1 INCHIAUX=DRMKMVREMSWTRU-DZKIICNBSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303914 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303914 SCANS=16332 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303916 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartic acid_L-isoleucine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H50N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(31)29-23(21-25(32)33)27(34)30-26(28(35)36)22(3)5-2/h12-13,22-23,26H,4-11,14-21H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)(H,35,36)/b13-12-/t22-,23-,26-/m0/s1 INCHIAUX=CHPRXIMDAUNHEX-OQUOSUPGSA-N PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303916 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303916 SCANS=16333 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303918 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C16H28N2O4/c1-6-8-9-12(19)17-14(11(5)7-2)15(20)18-13(10(3)4)16(21)22/h8-11,13-14H,6-7H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/b9-8+/t11-,13+,14-/m1/s1 INCHIAUX=JKBBHCYPWUYZHR-MMERMOODSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303918 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303918 SCANS=16334 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303919 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-leucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-12(5)10-15(21)20-16(13(6)8-2)17(22)19-14(18(23)24)9-11(3)4/h11-14,16H,7-10H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,14-,16-/m0/s1 INCHIAUX=KIVXMNDZNMMKMX-YIGWGJNQSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303919 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303919 SCANS=16335 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303922 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-leucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-12(5)10-15(21)20-16(13(6)8-2)17(22)19-14(18(23)24)9-11(3)4/h11-14,16H,7-10H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)/t12?,13-,14-,16-/m0/s1 INCHIAUX=KIVXMNDZNMMKMX-YIGWGJNQSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303922 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303922 SCANS=16336 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303924 PEPMASS=339.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-proline_L-proline (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C18H30N2O4/c1-2-3-4-5-6-11-16(21)19-12-7-9-14(19)17(22)20-13-8-10-15(20)18(23)24/h14-15H,2-13H2,1H3,(H,23,24)/t14-,15-/m0/s1 INCHIAUX=BFWCOYZCFTUCMJ-GJZGRUSLSA-N PUBMED=AP_175.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303924 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303924 SCANS=16337 55.018261 1428.359985 56.050041 2785.919922 56.412552 1298.939941 63.758869 1325.709961 66.458481 1336.48999 67.054626 1999.839966 70.06543 4184.149902 78.139641 1300.01001 78.471397 1343.959961 96.464844 1511.619995 99.104477 7079.410156 100.076042 2189.209961 100.112289 1747.780029 101.083817 2941.679932 102.091743 3419.860107 110.096024 1704.780029 112.075478 1932.130005 112.112213 4224.310059 120.745331 1887.810059 123.044533 2388.780029 128.106842 3684.540039 129.114655 2780.969971 130.122757 5445.419922 138.091339 1694.089966 156.101593 7951.390137 167.117981 4625.399902 169.448502 1432.050049 179.470428 1454.349976 182.021667 1811.170044 184.823196 1429.310059 185.129486 2606.409912 206.153809 17366.369141 222.149963 1825.920044 224.163818 7017.049805 250.144165 5689.569824 279.171051 6479.970215 311.196594 13733.5 339.228821 7411.419922 339.274048 2654.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016303926 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-phenylalanine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)21-10-6-9-16(21)18(23)20-15(19(24)25)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=VUGKJOFIKFBRKZ-HOTGVXAUSA-N PUBMED=AP_175.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303926 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303926 SCANS=16338 50.812511 1060.589966 57.432941 1125.060059 61.60865 1243.550049 63.811211 1320.459961 67.670853 1165.969971 67.748093 1294.449951 69.033913 1620.069946 69.630524 1584.099976 75.951759 1759.839966 80.948227 1635.319946 83.776497 1277.47998 84.080978 2925.590088 87.100601 1408.77002 92.490379 1433.420044 96.080704 2001.790039 99.209473 1632.949951 102.818672 1483.930054 110.050163 1627.349976 183.776962 1770.540039 214.123337 7940.709961 218.081192 9346.200195 226.085052 1816.780029 232.133514 18543.939453 241.107971 2237.77002 246.148804 4109.890137 256.133789 12393.599609 260.128143 5590.890137 260.162384 2293.909912 273.198059 1749.0 274.144104 59368.988281 288.159546 15336.910156 288.382263 1552.400024 301.190308 7583.77002 302.139069 96208.796875 319.201965 9349.400391 347.196411 30007.910156 366.430786 1984.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016303928 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-proline_L-phenylalanine (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-13(2)11-17(22)21-10-6-9-16(21)18(23)20-15(19(24)25)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=VUGKJOFIKFBRKZ-HOTGVXAUSA-N PUBMED=AP_175.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303928 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303928 SCANS=16339 58.508671 1469.540039 62.985821 1343.640015 64.769791 1240.670044 67.249077 1447.369995 70.151703 1612.170044 84.080994 4373.379883 86.096764 1594.689941 105.862747 1493.949951 112.075813 2300.429932 124.076012 1481.630005 148.970749 1941.390015 162.091248 2837.169922 214.122635 7635.100098 218.081848 7975.02002 218.212265 1665.630005 232.133347 20899.830078 241.108276 1700.650024 246.149582 6574.279785 256.133728 16108.980469 260.128479 3949.699951 274.144043 65946.117188 274.166901 1462.859985 302.139008 105420.703125 324.857513 1612.650024 347.19751 25365.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016303930 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-leucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-6-8-9-10-15(21)20-16(13(5)7-2)17(22)19-14(18(23)24)11-12(3)4/h12-14,16H,6-11H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14+,16-/m1/s1 INCHIAUX=DRMKMVREMSWTRU-IJEWVQPXSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303930 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303930 SCANS=16340 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303932 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_D-isoleucine_L-leucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-6-8-9-10-15(21)20-16(13(5)7-2)17(22)19-14(18(23)24)11-12(3)4/h12-14,16H,6-11H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14+,16-/m1/s1 INCHIAUX=DRMKMVREMSWTRU-IJEWVQPXSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303932 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303932 SCANS=16341 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303934 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartic acid_L-leucine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)29-24(28(35)36)21-26(32)30-23(27(33)34)20-22(2)3/h11-12,22-24H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/b12-11-/t23-,24-/m0/s1 INCHIAUX=FAAZTIXCYSBZJO-JKBOYCBVSA-N PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303934 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303934 SCANS=16342 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303936 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-aspartate_L-leucine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(31)29-24(28(35)36)21-26(32)30-23(27(33)34)20-22(2)3/h11-12,22-24H,4-10,13-21H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/p-1/b12-11-/t23-,24-/m0/s1 INCHIAUX=FAAZTIXCYSBZJO-JKBOYCBVSA-M PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303936 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303936 SCANS=16343 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303938 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-isoleucine_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C16H28N2O4/c1-6-8-9-12(19)17-14(11(5)7-2)15(20)18-13(10(3)4)16(21)22/h8-11,13-14H,6-7H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/b9-8+/t11-,13-,14-/m0/s1 INCHIAUX=JKBBHCYPWUYZHR-VROOWZPBSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303938 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303938 SCANS=16344 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303939 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-isoleucine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-7-10(5)13(16(21)22)18-15(20)12(9(3)4)17-14(19)11(6)8-2/h8-10,12-13H,7H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/b11-8+/t10-,12-,13-/m0/s1 INCHIAUX=NVPJPSKLOQZHGI-CXPKKORXSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303939 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303939 SCANS=16345 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303942 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-leucine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(33)31-25(23-28(34)35)29(36)32-26(30(37)38)22-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b12-11-/t25-,26-/m0/s1 INCHIAUX=QXIPFTKKWSHYIH-MRMKNCAQSA-N PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303942 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303942 SCANS=16346 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016303944 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_D-isoleucine_L-isoleucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-6-9-10-13(20)18-14(11(4)7-2)16(21)19-15(17(22)23)12(5)8-3/h6,11-12,14-15H,1,7-10H2,2-5H3,(H,18,20)(H,19,21)(H,22,23)/t11-,12+,14-,15+/m1/s1 INCHIAUX=WXGOSSMQDVJNHV-OSRDXIQISA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303944 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303944 SCANS=16347 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303946 PEPMASS=424.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-arginine_L-tyrosine (known isomers: 9; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29N5O6/c1-11(25)9-16(27)23-14(3-2-8-22-19(20)21)17(28)24-15(18(29)30)10-12-4-6-13(26)7-5-12/h4-7,11,14-15,25-26H,2-3,8-10H2,1H3,(H,23,27)(H,24,28)(H,29,30)(H4,20,21,22)/t11?,14-,15-/m0/s1 INCHIAUX=BIMRJUBBYYOWAI-CNSWMUILSA-N PUBMED=AP_175.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303946 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303946 SCANS=16348 53.002651 1659.859985 69.033859 218556.28125 78.006233 2066.689941 87.044189 124802.992188 89.098808 1629.939941 90.258232 1861.099976 92.691467 1926.839966 95.800774 1723.609985 105.054718 3776.219971 113.059753 462227.625 120.380707 1794.589966 121.729462 1720.859985 131.070343 178367.0625 136.021912 1919.380005 136.723465 1912.079956 142.502487 1778.109985 155.029205 1783.089966 155.070618 17673.410156 160.796616 1847.050049 173.081161 7337.75 217.108276 4446.029785 313.012878 2516.050049 409.112366 2270.830078 432.448578 1770.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303948 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-leucine_L-alanine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H28N2O4/c1-6-7-10(4)13(18)17-12(8-9(2)3)14(19)16-11(5)15(20)21/h9-12H,6-8H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t10?,11-,12-/m0/s1 INCHIAUX=LJAKQKHCKLGXTN-RAMGSTBQSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303948 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303948 SCANS=16349 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303950 PEPMASS=408.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-phenylalanine_L-arginine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H29N5O5/c1-12(25)10-16(26)23-15(11-13-6-3-2-4-7-13)17(27)24-19(21)22-9-5-8-14(20)18(28)29/h2-4,6-7,12,14-15,25H,5,8-11,20H2,1H3,(H,23,26)(H,28,29)(H3,21,22,24,27)/t12?,14-,15-/m0/s1 INCHIAUX=XAFUAFVGAYEXIJ-ZRNAQANOSA-N PUBMED=AP_175.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303950 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303950 SCANS=16350 65.139503 1577.469971 69.033882 238706.515625 73.065063 22226.619141 87.044159 56455.089844 87.574013 1901.560059 96.6101 1757.719971 105.05471 3857.02002 115.075531 27104.660156 123.181923 1598.030029 133.085892 14564.019531 155.070312 32842.960938 170.943939 1578.859985 173.081284 11809.160156 191.091476 4179.419922 201.112579 4287.029785 219.122711 8664.19043 227.930984 1868.300049 259.1185 2412.149902 324.730652 2112.699951 333.669067 1686.619995 354.251373 2621.429932 372.845703 1786.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016303952 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-phenylalanine_L-aspartic acid (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-9-15(21)19-13(10-12-7-5-4-6-8-12)17(24)20-14(18(25)26)11-16(22)23/h3-9,13-14H,2,10-11H2,1H3,(H,19,21)(H,20,24)(H,22,23)(H,25,26)/b9-3+/t13-,14-/m0/s1 INCHIAUX=UHJPYYDCTDLOHC-AAMHRNTLSA-N PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303952 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303952 SCANS=16351 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303953 PEPMASS=371.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_D-isoleucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C20H38N2O4/c1-6-9-10-11-12-13-16(23)21-17(14(4)7-2)19(24)22-18(20(25)26)15(5)8-3/h14-15,17-18H,6-13H2,1-5H3,(H,21,23)(H,22,24)(H,25,26)/t14-,15+,17-,18+/m1/s1 INCHIAUX=LWXUVELJRLTIPY-ATLSCFEFSA-N PUBMED=AP_175.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303953 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303953 SCANS=16352 53.280338 1615.650024 55.836029 1207.949951 56.553181 1412.849976 57.070461 12170.959961 66.481812 1527.560059 71.049538 33922.390625 74.096901 1600.72998 99.044167 203492.8125 100.111847 1844.329956 102.121078 3059.580078 102.127838 62756.570312 104.413803 1457.969971 109.102074 2252.590088 127.111847 20034.800781 149.239731 1678.349976 171.217682 1526.109985 171.232773 1574.349976 172.133163 12222.740234 210.011642 1770.390015 272.783417 1585.880005 END IONS BEGIN IONS TITLE=CCMSLIB00016303955 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-leucine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-9(2)7-12(16(21)22)17-15(20)14(11(5)6)18-13(19)8-10(3)4/h9-12,14H,7-8H2,1-6H3,(H,17,20)(H,18,19)(H,21,22)/t12-,14-/m0/s1 INCHIAUX=VMYVGRUIWRXXBT-JSGCOSHPSA-N PUBMED=AP_175.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303955 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303955 SCANS=16353 51.013901 1380.22998 53.002769 4119.580078 53.03915 6236.569824 55.018391 96360.820312 55.02108 3865.830078 55.054779 323833.84375 57.033981 2543.800049 58.06572 5660.370117 58.543251 1463.099976 59.049648 37932.679688 59.052399 3206.76001 60.257309 1418.949951 69.495689 1380.48999 70.188904 1356.150024 72.081146 3273.25 73.065063 6268.459961 74.096649 17058.179688 79.430092 2017.72998 81.070053 5924.589844 83.044159 1952.01001 83.049339 166869.796875 83.716042 1527.599976 85.028526 3413.689941 87.044197 86602.8125 87.049561 3993.790039 91.054321 11027.620117 93.033813 3731.560059 93.069977 8480.849609 95.048981 1910.459961 100.075607 11318.330078 100.112106 14691.070312 101.053093 2036.680054 101.059807 59701.671875 101.066727 1846.819946 101.078949 3639.560059 102.127823 669285.8125 105.054718 44149.75 105.060318 1168.619995 109.064934 16688.419922 119.049103 2683.23999 128.070679 88023.070312 128.080246 3182.060059 128.620728 1769.410034 137.059402 9033.959961 142.123322 3923.840088 143.12645 1802.780029 144.080994 3012.409912 151.075516 5431.859863 155.070435 15281.790039 163.11171 1778.26001 169.086548 2890.330078 182.081146 3885.360107 186.091064 3644.580078 187.097107 3881.879883 188.16478 7055.709961 214.086823 15683.820312 231.190582 2598.959961 255.228073 1770.630005 315.229645 2049.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016303957 PEPMASS=273.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_glycine_L-isoleucine (known isomers: 12; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CNC(=O)CC(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-5-9(4)12(13(18)19)15-11(17)7-14-10(16)6-8(2)3/h8-9,12H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t9-,12-/m0/s1 INCHIAUX=ALEXCGSGXRPJIW-CABZTGNLSA-N PUBMED=AP_175.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303957 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303957 SCANS=16354 54.433708 1060.699951 55.05471 1684.670044 56.05003 1838.439941 57.070648 1251.219971 58.065601 21325.009766 59.719269 1118.689941 60.76041 1164.449951 61.47139 1128.819946 62.361389 1358.319946 64.114777 1113.050049 67.054802 1238.790039 70.971008 1277.77002 71.049187 1309.0 72.080963 7545.910156 76.422501 1448.560059 81.070107 3854.919922 83.085762 2186.540039 84.080994 6293.819824 86.096451 9239.320312 88.039619 3612.98999 90.976761 2152.0 95.085602 3328.47998 95.15416 1246.859985 96.04467 1658.420044 98.096512 6202.540039 100.112167 1746.560059 102.055069 3532.370117 109.101349 2225.0 110.059937 2836.189941 112.075272 2628.399902 116.070702 36123.699219 124.075607 10322.530273 128.070618 7206.009766 128.524643 1295.349976 130.086395 35368.269531 142.086609 6376.669922 156.102081 13649.530273 167.62851 1340.300049 170.117722 10781.769531 194.281677 1668.640015 204.447449 1500.51001 227.138763 2148.459961 228.196472 3296.929932 253.284958 1363.569946 END IONS BEGIN IONS TITLE=CCMSLIB00016303960 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_L-valine_L-leucine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-7-11(6)14(19)18-13(10(4)5)15(20)17-12(16(21)22)8-9(2)3/h7,9-10,12-13H,8H2,1-6H3,(H,17,20)(H,18,19)(H,21,22)/b11-7+/t12-,13-/m0/s1 INCHIAUX=BLDIIRDCIFVVHH-XBJLJFKASA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303960 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303960 SCANS=16355 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303962 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_L-aspartate_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-2-3-9-15(21)19-14(18(25)26)11-16(22)20-13(17(23)24)10-12-7-5-4-6-8-12/h3-9,13-14H,2,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/b9-3+/t13-,14-/m0/s1 INCHIAUX=KUJRWUYNGWGGCF-AAMHRNTLSA-M PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303962 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303962 SCANS=16356 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016303964 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-valine_L-isoleucine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)O INCHI=InChI=1S/C16H30N2O4/c1-7-11(6)14(16(21)22)18-15(20)13(10(4)5)17-12(19)8-9(2)3/h9-11,13-14H,7-8H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-,14-/m0/s1 INCHIAUX=KUWCSSCORPNCJT-UBHSHLNASA-N PUBMED=AP_175.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303964 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303964 SCANS=16357 51.013901 1380.22998 53.002769 4119.580078 53.03915 6236.569824 55.018391 96360.820312 55.02108 3865.830078 55.054779 323833.84375 57.033981 2543.800049 58.06572 5660.370117 58.543251 1463.099976 59.049648 37932.679688 59.052399 3206.76001 60.257309 1418.949951 69.495689 1380.48999 70.188904 1356.150024 72.081146 3273.25 73.065063 6268.459961 74.096649 17058.179688 79.430092 2017.72998 81.070053 5924.589844 83.044159 1952.01001 83.049339 166869.796875 83.716042 1527.599976 85.028526 3413.689941 87.044197 86602.8125 87.049561 3993.790039 91.054321 11027.620117 93.033813 3731.560059 93.069977 8480.849609 95.048981 1910.459961 100.075607 11318.330078 100.112106 14691.070312 101.053093 2036.680054 101.059807 59701.671875 101.066727 1846.819946 101.078949 3639.560059 102.127823 669285.8125 105.054718 44149.75 105.060318 1168.619995 109.064934 16688.419922 119.049103 2683.23999 128.070679 88023.070312 128.080246 3182.060059 128.620728 1769.410034 137.059402 9033.959961 142.123322 3923.840088 143.12645 1802.780029 144.080994 3012.409912 151.075516 5431.859863 155.070435 15281.790039 163.11171 1778.26001 169.086548 2890.330078 182.081146 3885.360107 186.091064 3644.580078 187.097107 3881.879883 188.16478 7055.709961 214.086823 15683.820312 231.190582 2598.959961 255.228073 1770.630005 315.229645 2049.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016303966 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-isoleucine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CCOC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H30N2O5/c1-6-10(3)13(17-12(19)8-9-23-5)15(20)18-14(16(21)22)11(4)7-2/h10-11,13-14H,6-9H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11+,13-,14+/m1/s1 INCHIAUX=VFMGXMIMYHMUAM-WVWOOGAGSA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303966 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303966 SCANS=16358 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016303967 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-alanine_L-isoleucine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O4/c1-6-9(3)8-12(18)16-11(5)14(19)17-13(15(20)21)10(4)7-2/h9-11,13H,6-8H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t9?,10-,11-,13-/m0/s1 INCHIAUX=JOUVJZJUXZGYJM-KSSGMAKTSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303967 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303967 SCANS=16359 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016303969 PEPMASS=321.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-histidine_L-alanine (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-3-4-5-6-13(20)19-12(7-11-8-16-9-17-11)14(21)18-10(2)15(22)23/h1,8-10,12H,4-7H2,2H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1 INCHIAUX=BDTNBJDQBHDKRQ-JQWIXIFHSA-N PUBMED=AP_175.mzML:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303969 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303969 SCANS=16360 64.306297 1453.609985 69.030121 2856.949951 69.033867 53683.859375 69.036873 1088.640015 74.040352 1453.689941 74.573013 1182.819946 84.959877 2086.379883 87.044189 70282.773438 113.059723 142859.328125 113.068024 2951.219971 119.173988 1280.569946 121.495338 1492.699951 131.070251 83367.09375 143.022049 1443.550049 190.933899 2977.600098 200.918304 7074.549805 218.929352 4076.899902 228.914017 3532.51001 256.908447 6428.310059 274.918335 2598.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016303972 PEPMASS=343.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-histidine_L-alanine (known isomers: 3; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-3-4-5-6-13(20)19-12(7-11-8-16-9-17-11)14(21)18-10(2)15(22)23/h1,8-10,12H,4-7H2,2H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1 INCHIAUX=BDTNBJDQBHDKRQ-JQWIXIFHSA-N PUBMED=AP_175.mzML:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303972 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303972 SCANS=16361 52.37434 1184.180054 62.967449 1402.219971 66.199707 1328.089966 68.86441 1278.439941 69.033638 2950.139893 82.065376 4577.339844 87.04409 11249.209961 97.899857 1605.050049 101.712891 1441.410034 113.059807 21649.869141 124.654472 1630.689941 127.036552 2828.860107 128.070068 1770.5 131.069839 8543.589844 146.403107 1472.959961 156.101898 6445.72998 156.861664 1510.52002 213.073471 31903.060547 239.088974 23955.289062 343.136627 77545.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016303974 PEPMASS=338.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-histidine_L-alanine (known isomers: 5; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-3-4-5-6-13(20)19-12(7-11-8-16-9-17-11)14(21)18-10(2)15(22)23/h1,8-10,12H,4-7H2,2H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1 INCHIAUX=BDTNBJDQBHDKRQ-JQWIXIFHSA-N PUBMED=AP_175.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303974 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303974 SCANS=16362 50.915081 1065.819946 55.01844 1745.73999 61.028809 2476.48999 66.507347 1554.790039 67.776077 1241.47998 69.034019 2190.179932 75.534767 1528.880005 77.324669 1320.51001 78.936096 1621.130005 83.012962 3753.780029 87.043999 1733.329956 89.059799 3246.419922 91.99704 1316.02002 97.028503 17111.689453 98.315697 1478.030029 98.361443 1437.609985 101.570183 1253.329956 103.0392 2492.639893 125.023689 1480.319946 125.059761 3413.129883 129.054367 3647.800049 143.034134 15362.009766 143.07016 3461.129883 144.996765 1395.930054 153.054611 1446.709961 157.04985 5678.819824 157.085968 1702.369995 171.06514 12108.44043 175.06134 1955.089966 175.080795 1357.069946 185.081512 2346.649902 199.097137 2886.709961 203.091309 2909.76001 222.102539 1575.589966 231.122986 7632.100098 289.128265 4082.969971 327.945526 1669.140015 350.19043 1512.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016303976 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-pent-2-enoic-acid_D-isoleucine_L-leucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC/C=C/C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-6-8-9-14(20)19-15(12(5)7-2)16(21)18-13(17(22)23)10-11(3)4/h8-9,11-13,15H,6-7,10H2,1-5H3,(H,18,21)(H,19,20)(H,22,23)/b9-8+/t12-,13+,15-/m1/s1 INCHIAUX=GSEOKVPMRMGPHF-ZBLHKVTASA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303976 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303976 SCANS=16363 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303978 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-threonine_glycine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-3-4-5-6-9(16)14-11(8(2)15)12(19)13-7-10(17)18/h8,11,15H,3-7H2,1-2H3,(H,13,19)(H,14,16)(H,17,18)/t8-,11+/m1/s1 INCHIAUX=XDAXXAKPABPKCD-KCJUWKMLSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303978 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303978 SCANS=16364 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016303980 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-valine_L-isoleucine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C16H28N2O4/c1-6-8-9-12(19)17-13(10(3)4)15(20)18-14(16(21)22)11(5)7-2/h6,10-11,13-14H,1,7-9H2,2-5H3,(H,17,19)(H,18,20)(H,21,22)/t11-,13-,14-/m0/s1 INCHIAUX=LKPZAERXJJAAEC-UBHSHLNASA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303980 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303980 SCANS=16365 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303982 PEPMASS=327.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-leucine (known isomers: 17; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C17H30N2O4/c1-7-11(5)14(19-15(20)12(6)8-2)16(21)18-13(17(22)23)9-10(3)4/h8,10-11,13-14H,7,9H2,1-6H3,(H,18,21)(H,19,20)(H,22,23)/b12-8+/t11-,13+,14-/m1/s1 INCHIAUX=DRMMLZWQZMLVOF-XWLBAELTSA-N PUBMED=AP_175.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303982 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303982 SCANS=16366 53.002781 2217.02002 55.018398 39431.699219 55.02108 2528.389893 55.054798 10609.120117 55.655331 1550.339966 58.06554 2088.570068 65.038963 2802.179932 65.738319 1917.709961 67.01825 2490.649902 67.054619 21414.25 67.694054 1634.709961 68.049728 2169.72998 68.997597 4771.790039 70.025284 3428.129883 70.029129 68404.609375 71.049507 59000.320312 72.081078 2212.439941 74.096672 5309.649902 76.966766 1567.140015 78.466316 1812.910034 79.054443 8271.80957 81.033836 2912.850098 83.049339 41347.378906 84.057114 6120.689941 85.064873 2623.310059 86.21286 2048.25 87.04422 30438.259766 95.049133 8190.959961 97.028427 4181.399902 97.064796 10658.05957 98.060097 2931.949951 98.984467 2310.709961 99.044144 134133.265625 99.540009 1925.420044 100.112137 6722.52002 101.0597 2599.969971 102.127853 370057.3125 105.054733 17362.570312 107.049179 3234.02002 111.044037 11611.259766 112.075813 4103.529785 113.051537 3492.939941 113.059776 120326.617188 113.068039 2983.139893 121.0653 4672.839844 125.059624 3796.23999 127.075279 3313.73999 128.070694 32679.300781 128.079193 3206.47998 139.038742 3467.610107 139.075623 8205.75 140.070618 4430.330078 157.049683 28830.990234 167.07045 129102.09375 171.065186 2236.419922 171.357788 1814.26001 188.164139 4289.040039 266.270294 1823.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016303984 PEPMASS=511.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-alanine (known isomers: 16; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C28H50N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(31)30-24(28(35)36)21-22-26(32)29-23(2)27(33)34/h10-11,23-24H,3-9,12-22H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/p-1/b11-10-/t23-,24-/m0/s1 INCHIAUX=MGBOHYFVHQWWGS-XCOSKEMDSA-M PUBMED=AP_175.mzML:scan:2748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303984 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303984 SCANS=16367 54.56662 1440.01001 55.054699 2007.069946 66.824806 1771.390015 67.054604 3157.360107 69.070198 2854.27002 73.065086 3662.780029 76.416801 1871.569946 79.05468 2381.060059 81.07019 6476.100098 86.62085 1656.27002 90.055206 4655.060059 91.054626 2559.070068 91.86438 2106.969971 93.069931 3957.429932 95.085632 7009.720215 95.419853 1844.959961 102.127861 2169.27002 102.654846 1950.089966 105.069923 5256.589844 107.085518 8293.730469 109.101181 3788.399902 112.814262 1992.47998 115.075523 5590.140137 119.085571 6720.649902 121.10128 5350.799805 121.35836 1681.719971 126.252876 1889.319946 131.085419 3063.5 133.101273 3713.0 134.05899 1673.97998 135.116058 2462.060059 143.085403 2556.580078 145.101135 5875.290039 147.116974 6375.439941 157.101562 3682.76001 159.117416 5331.490234 161.133804 3785.850098 183.116165 3342.530029 185.132492 5697.959961 187.149109 2031.650024 199.147964 5682.209961 201.164612 2259.070068 209.132767 4948.089844 213.164124 6139.359863 227.143677 4898.879883 227.179138 3907.73999 235.169205 2052.959961 239.180466 2488.050049 241.160431 2064.709961 241.196533 1868.530029 243.176575 2268.810059 259.168793 3323.709961 319.243011 6483.100098 337.254059 9287.959961 369.279266 73626.523438 387.290009 7088.140137 483.703796 2126.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016303986 PEPMASS=349.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-oxopropanoic-acid_L-tyrosine_L-proline (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-10(20)15(22)18-13(9-11-4-6-12(21)7-5-11)16(23)19-8-2-3-14(19)17(24)25/h4-7,13-14,21H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=INQPDDJHEOISBN-KBPBESRZSA-N PUBMED=AP_175.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303986 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303986 SCANS=16368 50.328678 2841.949951 52.815659 2007.589966 54.016239 2685.22998 58.662861 3370.379883 65.038933 25775.830078 70.065483 3298.22998 71.049477 54186.648438 77.038818 3553.449951 79.798943 2275.800049 81.033882 2537.139893 89.038513 59775.890625 92.049454 19108.210938 95.049026 16868.710938 98.06012 50216.269531 99.03894 3793.639893 99.04406 196859.640625 102.055283 2548.320068 105.044884 3344.590088 106.065536 3180.689941 116.049408 62448.289062 116.057716 2720.919922 116.070587 83614.109375 118.065048 54618.769531 121.064873 7831.939941 131.036499 10721.259766 132.044296 13367.830078 134.060043 40995.488281 143.036331 3256.399902 144.044434 610033.1875 149.047119 18176.339844 153.303253 2413.639893 162.055008 84351.851562 165.126587 4868.799805 169.283813 2625.47998 178.265991 2624.889893 187.999817 13094.820312 188.034241 2154855.5 188.069916 15766.55957 216.04953 22153.390625 216.065689 1251587.0 216.108749 6697.470215 234.076187 236340.71875 250.8694 3241.389893 END IONS BEGIN IONS TITLE=CCMSLIB00016303988 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_175.mzML:scan:1913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303988 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303988 SCANS=16369 51.781818 1348.880005 63.55603 1411.569946 65.729019 1322.0 72.044693 2562.179932 83.453873 1472.339966 84.346657 1395.859985 88.52459 2118.860107 118.605377 1733.310059 128.106873 6068.640137 152.966614 1623.569946 175.091431 2017.349976 275.419922 2019.219971 278.503448 2483.080078 294.256927 2137.929932 306.367188 1845.930054 335.003845 2196.810059 382.31131 10066.490234 400.322449 3090.909912 436.345337 2188.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016303990 PEPMASS=347.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-leucine (known isomers: 6; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C19H26N2O4/c1-12(2)10-16(19(24)25)21-18(23)15(20-17(22)13(3)4)11-14-8-6-5-7-9-14/h5-9,12,15-16H,3,10-11H2,1-2,4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1 INCHIAUX=FOCGVHARHNCDBP-HOTGVXAUSA-N PUBMED=AP_175.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303990 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303990 SCANS=16370 50.812511 1060.589966 57.432941 1125.060059 61.60865 1243.550049 63.811211 1320.459961 67.670853 1165.969971 67.748093 1294.449951 69.033913 1620.069946 69.630524 1584.099976 75.951759 1759.839966 80.948227 1635.319946 83.776497 1277.47998 84.080978 2925.590088 87.100601 1408.77002 92.490379 1433.420044 96.080704 2001.790039 99.209473 1632.949951 102.818672 1483.930054 110.050163 1627.349976 183.776962 1770.540039 214.123337 7940.709961 218.081192 9346.200195 226.085052 1816.780029 232.133514 18543.939453 241.107971 2237.77002 246.148804 4109.890137 256.133789 12393.599609 260.128143 5590.890137 260.162384 2293.909912 273.198059 1749.0 274.144104 59368.988281 288.159546 15336.910156 288.382263 1552.400024 301.190308 7583.77002 302.139069 96208.796875 319.201965 9349.400391 347.196411 30007.910156 366.430786 1984.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016303992 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-isoleucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-11(4)10-14(21)19-15(12(5)8-2)17(22)20-16(18(23)24)13(6)9-3/h11-13,15-16H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t11?,12-,13+,15-,16+/m1/s1 INCHIAUX=OAFIKKWJQFMYOD-LEXRCEIVSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303992 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303992 SCANS=16371 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016303993 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_D-isoleucine_L-isoleucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-11(4)10-14(21)19-15(12(5)8-2)17(22)20-16(18(23)24)13(6)9-3/h11-13,15-16H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t11?,12-,13+,15-,16+/m1/s1 INCHIAUX=OAFIKKWJQFMYOD-LEXRCEIVSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303993 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303993 SCANS=16372 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016303996 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_D-isoleucine_L-proline (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-5-11(4)14(17-13(19)9-10(2)3)15(20)18-8-6-7-12(18)16(21)22/h10-12,14H,5-9H2,1-4H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 INCHIAUX=HWZFPWYLNVTMAY-MBNYWOFBSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303996 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303996 SCANS=16373 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016303998 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O5/c1-7(2)10(12(17)18)14-11(16)8(3)13-9(15)5-6-19-4/h7-8,10H,5-6H2,1-4H3,(H,13,15)(H,14,16)(H,17,18)/t8-,10-/m0/s1 INCHIAUX=DNEPIUPIRIVNQN-WPRPVWTQSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016303998 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016303998 SCANS=16374 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016304000 PEPMASS=385.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=12-methyltridecanoic-acid_L-valine_glycine (known isomers: 9; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CCCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C INCHI=InChI=1S/C21H40N2O4/c1-16(2)13-11-9-7-5-6-8-10-12-14-18(24)23-20(17(3)4)21(27)22-15-19(25)26/h16-17,20H,5-15H2,1-4H3,(H,22,27)(H,23,24)(H,25,26)/t20-/m0/s1 INCHIAUX=URURTNHZLRVZNN-FQEVSTJZSA-N PUBMED=AP_175.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304000 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304000 SCANS=16375 52.055721 1399.310059 53.002769 1551.170044 54.712029 1460.050049 55.018391 29056.839844 55.05484 7170.709961 57.033989 4916.919922 57.07045 2041.869995 58.065701 4150.77002 67.054657 27980.490234 68.049812 1789.349976 68.617393 1524.27002 69.070236 39529.738281 70.065437 1907.390015 71.049553 4711.290039 71.085716 1456.22998 72.081268 2348.560059 74.096611 8418.679688 79.054489 22072.179688 81.07016 24004.960938 81.659378 1892.130005 83.049156 8230.490234 83.085579 9478.69043 85.064774 2479.780029 87.04422 37120.210938 91.054176 13185.490234 93.069969 28236.839844 95.049294 1980.810059 95.085632 15932.040039 97.028641 4370.069824 97.064842 37202.988281 100.075844 8807.389648 100.112091 7967.709961 101.079521 2263.73999 102.127808 401810.0 105.054649 22405.490234 105.069946 8246.650391 107.048981 3735.969971 107.085587 28798.580078 109.06488 15129.549805 109.101028 9902.490234 109.947563 1782.130005 110.94384 1808.089966 111.080551 9760.389648 114.09169 2399.610107 119.085587 13000.240234 121.101173 3158.709961 123.08004 2313.77002 127.936447 1771.920044 128.96933 1586.709961 129.069794 4517.100098 133.064545 2177.879883 133.10141 6865.600098 135.1064 3853.0 135.116882 100986.023438 137.096405 7083.660156 145.101501 6106.040039 147.079834 2105.959961 147.116959 6462.77002 151.111832 2720.709961 153.114716 2134.350098 153.127487 93066.382812 161.132904 7422.319824 161.145111 2158.330078 165.12796 3043.800049 171.116699 8627.839844 174.198334 2056.209961 179.142563 4274.830078 180.138504 4333.060059 188.16481 3648.699951 189.127335 11448.889648 198.148636 21271.349609 204.098557 1772.719971 207.137985 37316.699219 221.154282 13965.75 232.49324 1954.72998 252.159927 3284.47998 311.581207 1987.790039 325.306671 2726.620117 394.210419 1896.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016304002 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304002 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304002 SCANS=16376 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016304004 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-isoleucine_L-proline (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C16H28N2O4/c1-5-11(4)14(17-13(19)9-10(2)3)15(20)18-8-6-7-12(18)16(21)22/h10-12,14H,5-9H2,1-4H3,(H,17,19)(H,21,22)/t11-,12-,14-/m0/s1 INCHIAUX=HWZFPWYLNVTMAY-OBJOEFQTSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304004 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304004 SCANS=16377 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016304006 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-leucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-9-13(6)16(21)20-15(12(5)8-2)17(22)19-14(18(23)24)10-11(3)4/h11-15H,7-10H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13?,14-,15-/m0/s1 INCHIAUX=JFJOTPSDBMAFRR-AKRBKJBTSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304006 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304006 SCANS=16378 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016304008 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-isoleucine_L-leucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-9-13(6)16(21)20-15(12(5)8-2)17(22)19-14(18(23)24)10-11(3)4/h11-15H,7-10H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13?,14-,15-/m0/s1 INCHIAUX=JFJOTPSDBMAFRR-AKRBKJBTSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304008 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304008 SCANS=16379 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016304010 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=pent-4-enoic-acid_L-aspartate_L-phenylalanine (known isomers: 17; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=CCCC(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-2-3-9-15(21)19-14(18(25)26)11-16(22)20-13(17(23)24)10-12-7-5-4-6-8-12/h2,4-8,13-14H,1,3,9-11H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=DFFZEBPPZUTORG-KBPBESRZSA-M PUBMED=AP_175.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304010 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304010 SCANS=16380 50.329182 3281.97998 50.46983 1439.530029 50.745071 1547.900024 51.339119 1255.449951 53.0392 1766.900024 53.792419 1561.410034 55.107479 1549.160034 56.028149 1351.709961 57.070591 2147.120117 63.490379 1358.900024 63.74567 1591.829956 65.039124 7531.759766 71.049454 19403.599609 72.352676 1844.5 73.340446 1650.780029 82.945267 1969.349976 85.065338 1468.449951 88.982307 1549.069946 89.038597 15044.629883 90.976738 5099.560059 92.049751 4745.140137 94.0569 1749.839966 95.049217 4591.459961 96.272926 1695.920044 99.039001 1301.530029 99.044113 81328.007812 99.050667 3402.560059 112.075989 9064.030273 116.049561 17003.720703 118.065178 17700.820312 130.086395 41092.03125 132.044662 3311.409912 134.060104 12439.830078 144.035583 2531.25 144.044464 196725.140625 149.02327 2842.629883 149.047394 6564.560059 162.055069 29714.869141 165.120148 2317.810059 187.999725 3906.389893 188.034302 714779.75 216.065735 429606.59375 234.052353 2724.840088 234.076401 90882.609375 234.100616 1945.030029 247.107346 3763.179932 250.858154 2105.620117 255.758804 2072.98999 328.333405 1903.449951 END IONS BEGIN IONS TITLE=CCMSLIB00016304011 PEPMASS=287.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-methylpentanoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCC(C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O4/c1-6-7-9(4)12(17)16-11(8(2)3)13(18)15-10(5)14(19)20/h8-11H,6-7H2,1-5H3,(H,15,18)(H,16,17)(H,19,20)/t9?,10-,11-/m0/s1 INCHIAUX=OWTWYMBTANPCIN-DVRYWGNFSA-N PUBMED=AP_175.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304011 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304011 SCANS=16381 57.07045 7821.680176 68.179718 1239.959961 71.942307 1344.930054 72.081322 1433.390015 83.060593 15048.290039 84.044548 25681.810547 112.545036 1400.430054 116.070686 1755.609985 120.234047 1293.849976 127.112152 1845.109985 130.065643 2610.659912 143.081589 17486.470703 144.065582 53267.28125 144.077042 2679.090088 144.138428 7086.720215 161.092117 4062.379883 186.091873 8454.370117 264.051727 1386.140015 END IONS BEGIN IONS TITLE=CCMSLIB00016304013 PEPMASS=275.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylbutanoic-acid_L-threonine_L-alanine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC(C)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)5-9(16)14-10(8(4)15)11(17)13-7(3)12(18)19/h6-8,10,15H,5H2,1-4H3,(H,13,17)(H,14,16)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=VUKDFZTYCQWUPG-XKSSXDPKSA-N PUBMED=AP_175.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304013 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304013 SCANS=16382 50.74424 1003.330017 55.054779 2514.090088 55.983662 1245.349976 58.319199 1131.170044 59.605122 1127.98999 65.709663 1347.72998 70.061813 1918.51001 70.065338 10401.790039 72.08107 10218.69043 74.02903 1271.349976 80.948143 1528.839966 82.065323 18915.539062 84.080971 46743.859375 89.792763 1302.869995 98.060043 11487.44043 99.091423 1397.380005 100.075974 3220.0 101.951668 1246.589966 111.091583 12494.599609 112.099602 2250.629883 113.107384 2862.320068 114.05471 3746.110107 116.070824 6149.870117 128.070679 15208.679688 135.999405 1336.869995 139.086639 18925.789062 142.085449 2215.419922 144.223679 1320.869995 156.089462 2148.840088 156.101593 11018.799805 156.608536 1386.359985 157.097687 2011.160034 171.846283 1325.630005 185.128281 3651.050049 186.091614 4476.299805 235.705521 1783.0 END IONS BEGIN IONS TITLE=CCMSLIB00016304015 PEPMASS=347.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-alanine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h1,7-10,12,15,21H,4-6,11H2,2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=OAJIGMDANXZRII-WFASDCNBSA-N PUBMED=AP_175.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304015 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304015 SCANS=16383 50.16135 1337.380005 50.329102 3170.070068 53.039131 1755.72998 55.05479 41126.21875 58.029221 9703.870117 59.300961 1735.329956 65.03904 14317.030273 67.788193 1712.359985 70.411453 1491.599976 77.03894 2655.0 80.947983 7031.569824 83.04937 51372.480469 89.038673 34340.609375 91.86274 2255.629883 92.049683 14117.139648 95.049187 10208.959961 101.784988 1658.329956 105.045067 1969.170044 106.065201 1857.640015 114.091438 42435.5 116.049553 36549.0 118.065193 32131.810547 131.036484 6068.799805 132.04451 5087.549805 134.06015 27134.109375 144.044495 326560.65625 149.047089 12035.469727 162.05513 40379.550781 165.119125 2048.389893 185.466492 1733.27002 187.999603 5180.709961 188.034348 980287.625 206.044998 3968.959961 216.065796 284884.53125 306.238037 2225.649902 347.221344 2541.75 END IONS BEGIN IONS TITLE=CCMSLIB00016304017 PEPMASS=347.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-alanine (known isomers: 4; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C18H22N2O5/c1-3-4-5-6-16(22)20-15(17(23)19-12(2)18(24)25)11-13-7-9-14(21)10-8-13/h1,7-10,12,15,21H,4-6,11H2,2H3,(H,19,23)(H,20,22)(H,24,25)/t12-,15-/m0/s1 INCHIAUX=OAJIGMDANXZRII-WFASDCNBSA-N PUBMED=AP_175.mzML:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304017 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304017 SCANS=16384 50.328949 3379.629883 50.33102 1529.709961 50.764969 1649.430054 53.039181 2700.649902 54.500702 1640.709961 55.054859 6158.879883 62.368118 1540.890015 63.49752 1419.22998 64.519821 1381.719971 65.039101 14900.269531 77.039017 3217.550049 80.94812 8209.5 83.049347 26795.820312 87.322952 1553.160034 87.366119 1954.199951 89.038643 41530.710938 90.034393 1729.900024 92.049553 12444.849609 95.049156 11647.889648 114.091507 24343.140625 116.049492 43504.238281 118.065193 33414.449219 131.036453 7644.040039 132.044296 6592.959961 134.060043 28218.810547 136.48764 2245.189941 144.04451 381733.4375 149.047363 11087.519531 155.025513 1721.910034 157.789871 1778.800049 162.055069 47041.710938 166.918427 1748.339966 187.989487 2844.810059 187.999588 5765.640137 188.034363 1095597.875 188.069809 8151.379883 202.168762 1903.369995 206.045837 1909.459961 216.065781 277195.5 250.785629 1840.810059 347.218781 2776.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016304019 PEPMASS=447.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=2-hydroxytetradecanoic-acid_L-aspartic acid_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCC(O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C21H38N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-17(25)20(29)22-15(13-18(26)27)19(28)23-16(14-24)21(30)31/h15-17,24-25H,2-14H2,1H3,(H,22,29)(H,23,28)(H,26,27)(H,30,31)/t15-,16-,17?/m0/s1 INCHIAUX=KEJALCNBPACOAQ-PYNWJHIZSA-N PUBMED=AP_175.mzML:scan:3252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304019 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304019 SCANS=16385 57.070278 1765.420044 70.870338 1403.73999 83.085312 1662.150024 84.630928 1681.199951 86.561699 1864.060059 90.323471 1684.589966 91.506683 1544.189941 96.090637 1501.829956 105.018356 4617.109863 119.03389 5626.310059 133.049637 19548.369141 134.052841 6280.779785 302.095276 1701.670044 375.942871 1740.77002 447.39151 2612.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016304021 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-isoleucine_L-isoleucine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C16H28N2O4/c1-7-10(5)12(17-14(19)9(3)4)15(20)18-13(16(21)22)11(6)8-2/h10-13H,3,7-8H2,1-2,4-6H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12-,13-/m0/s1 INCHIAUX=UGQJIBQFDKQRDK-CYDGBPFRSA-N PUBMED=AP_175.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304021 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304021 SCANS=16386 52.86882 1364.400024 54.010731 1133.150024 57.953289 1189.829956 58.06567 2553.659912 59.049709 2614.159912 60.773331 1197.560059 62.738369 1181.290039 65.432899 1280.719971 66.393044 1222.060059 69.033882 37883.230469 71.049553 41919.949219 74.096863 2051.899902 81.790787 1386.390015 84.959953 1913.560059 85.498917 1518.430054 87.044067 1631.869995 91.054291 19380.550781 94.410133 1369.959961 99.044098 218347.8125 100.112106 2314.919922 102.127808 72543.546875 102.970169 1844.25 114.055038 59989.640625 134.319839 1447.380005 140.107086 4342.97998 141.109711 1846.040039 142.123383 2754.350098 143.126175 2590.51001 146.56926 1539.109985 149.023224 10384.669922 194.184555 1420.800049 203.882339 1596.26001 208.061142 3324.070068 220.906052 2047.079956 243.877289 1598.540039 246.351456 1458.599976 313.213867 2230.600098 313.267517 6651.47998 END IONS BEGIN IONS TITLE=CCMSLIB00016304023 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_175.mzML:scan:1913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304023 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304023 SCANS=16387 51.781818 1348.880005 63.55603 1411.569946 65.729019 1322.0 72.044693 2562.179932 83.453873 1472.339966 84.346657 1395.859985 88.52459 2118.860107 118.605377 1733.310059 128.106873 6068.640137 152.966614 1623.569946 175.091431 2017.349976 275.419922 2019.219971 278.503448 2483.080078 294.256927 2137.929932 306.367188 1845.930054 335.003845 2196.810059 382.31131 10066.490234 400.322449 3090.909912 436.345337 2188.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016304025 PEPMASS=313.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(E)-2-methylbut-2-enoic-acid_D-isoleucine_L-valine (known isomers: 27; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C/C=C(\C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C16H28N2O4/c1-7-10(5)13(18-14(19)11(6)8-2)15(20)17-12(9(3)4)16(21)22/h8-10,12-13H,7H2,1-6H3,(H,17,20)(H,18,19)(H,21,22)/b11-8+/t10-,12+,13-/m1/s1 INCHIAUX=NWKNXRCKLZITFN-YIDCGLTOSA-N PUBMED=AP_175.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304025 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304025 SCANS=16388 52.158642 2146.090088 53.002708 3010.860107 55.014469 3630.899902 55.018391 234701.96875 55.054771 2774.939941 56.04998 5707.140137 58.065609 12347.179688 59.251678 2835.820068 62.787251 2584.77002 62.819592 2226.439941 62.876511 2460.76001 65.038979 74719.867188 67.018227 150970.421875 67.023651 3357.659912 67.054619 339894.0 68.050034 6158.629883 69.070343 2811.320068 70.029083 10645.30957 70.065468 6856.540039 70.175652 3099.23999 71.013184 7242.22998 71.045753 2561.899902 71.049408 17740.490234 72.0811 6512.660156 74.060478 5824.620117 74.096687 22868.789062 79.055183 2685.389893 80.049652 6637.870117 82.065483 4632.950195 83.049278 11347.040039 84.020844 3648.949951 84.044617 11267.230469 84.057091 7409.339844 84.080963 12616.169922 84.960037 3777.22998 85.065018 46929.261719 90.977013 4459.109863 91.054283 19068.039062 94.065147 16524.759766 95.04921 237159.0 96.04451 5829.100098 96.0811 5191.560059 98.060097 14207.0 98.096733 2554.909912 100.112259 16065.660156 102.11393 3787.02002 102.127823 815081.25 104.57045 3151.5 111.043854 5682.279785 112.052277 3087.699951 112.075859 26179.25 113.043427 3565.780029 113.059761 512234.3125 113.795891 2340.97998 118.049919 8734.320312 122.060303 3351.399902 124.670807 2335.330078 126.092369 3141.060059 128.106323 3800.040039 140.070862 12976.769531 141.091141 5336.759766 149.023239 6753.370117 182.101395 2660.0 196.170319 8847.830078 238.894714 3213.629883 313.214264 9969.599609 334.745972 2653.179932 END IONS BEGIN IONS TITLE=CCMSLIB00016304027 PEPMASS=315.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-valine_L-valine (known isomers: 9; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-6-7-8-9-12(19)17-13(10(2)3)15(20)18-14(11(4)5)16(21)22/h10-11,13-14H,6-9H2,1-5H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m0/s1 INCHIAUX=KMXHFFVAHMVRMY-KBPBESRZSA-N PUBMED=AP_175.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304027 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304027 SCANS=16389 51.013901 1380.22998 53.002769 4119.580078 53.03915 6236.569824 55.018391 96360.820312 55.02108 3865.830078 55.054779 323833.84375 57.033981 2543.800049 58.06572 5660.370117 58.543251 1463.099976 59.049648 37932.679688 59.052399 3206.76001 60.257309 1418.949951 69.495689 1380.48999 70.188904 1356.150024 72.081146 3273.25 73.065063 6268.459961 74.096649 17058.179688 79.430092 2017.72998 81.070053 5924.589844 83.044159 1952.01001 83.049339 166869.796875 83.716042 1527.599976 85.028526 3413.689941 87.044197 86602.8125 87.049561 3993.790039 91.054321 11027.620117 93.033813 3731.560059 93.069977 8480.849609 95.048981 1910.459961 100.075607 11318.330078 100.112106 14691.070312 101.053093 2036.680054 101.059807 59701.671875 101.066727 1846.819946 101.078949 3639.560059 102.127823 669285.8125 105.054718 44149.75 105.060318 1168.619995 109.064934 16688.419922 119.049103 2683.23999 128.070679 88023.070312 128.080246 3182.060059 128.620728 1769.410034 137.059402 9033.959961 142.123322 3923.840088 143.12645 1802.780029 144.080994 3012.409912 151.075516 5431.859863 155.070435 15281.790039 163.11171 1778.26001 169.086548 2890.330078 182.081146 3885.360107 186.091064 3644.580078 187.097107 3881.879883 188.16478 7055.709961 214.086823 15683.820312 231.190582 2598.959961 255.228073 1770.630005 315.229645 2049.26001 END IONS BEGIN IONS TITLE=CCMSLIB00016304029 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-aspartic acid_L-isoleucine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C30H54N2O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(33)31-25(23-27(34)35)29(36)32-28(30(37)38)24(3)5-2/h12-13,24-25,28H,4-11,14-23H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)(H,37,38)/b13-12-/t24-,25-,28-/m0/s1 INCHIAUX=DWPKBDNBNDPSPW-ZXFPNEFBSA-N PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304029 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304029 SCANS=16390 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016304031 PEPMASS=301.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hexanoic-acid_L-alanine_L-isoleucine (known isomers: 14; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H28N2O4/c1-5-7-8-9-12(18)16-11(4)14(19)17-13(15(20)21)10(3)6-2/h10-11,13H,5-9H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,13-/m0/s1 INCHIAUX=SNHOGOFPJBVNHX-GVXVVHGQSA-N PUBMED=AP_175.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304031 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304031 SCANS=16391 50.73233 1618.140015 53.002602 10083.889648 55.018379 297002.21875 58.06546 11291.530273 59.049641 46665.800781 69.026123 6931.899902 69.033859 1004596.625 69.039963 4217.649902 69.041451 4266.660156 71.085999 6039.209961 72.0811 7414.129883 72.531288 1698.540039 74.096603 19931.519531 86.060081 11429.129883 87.039993 1788.72998 87.044159 99648.953125 87.049553 3926.300049 99.080276 2683.290039 100.111977 16072.070312 102.113907 5830.049805 102.127777 965425.3125 102.138733 4845.089844 102.141502 5135.169922 105.05468 33295.96875 113.077209 1876.880005 114.055 618682.0625 114.091316 43892.398438 115.094803 18324.529297 123.043953 5013.669922 156.138702 12515.120117 157.142044 11466.030273 171.157349 2604.149902 188.164536 14278.629883 209.695847 2267.939941 284.241913 2752.929932 301.214844 4147.129883 301.267944 42603.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016304033 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-isoleucine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-11(4)10-14(21)19-15(12(5)8-2)17(22)20-16(18(23)24)13(6)9-3/h11-13,15-16H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t11?,12-,13-,15-,16-/m0/s1 INCHIAUX=OAFIKKWJQFMYOD-YRSKLSPRSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304033 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304033 SCANS=16392 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016304035 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methylpentanoic-acid_L-isoleucine_L-isoleucine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC INCHI=InChI=1S/C18H34N2O4/c1-7-11(4)10-14(21)19-15(12(5)8-2)17(22)20-16(18(23)24)13(6)9-3/h11-13,15-16H,7-10H2,1-6H3,(H,19,21)(H,20,22)(H,23,24)/t11?,12-,13-,15-,16-/m0/s1 INCHIAUX=OAFIKKWJQFMYOD-YRSKLSPRSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304035 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304035 SCANS=16393 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016304037 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-valine_L-alanine (known isomers: 22; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C18H34N2O4/c1-5-6-7-8-9-10-11-12-15(21)20-16(13(2)3)17(22)19-14(4)18(23)24/h13-14,16H,5-12H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=MSULSTSJYRODBT-HOCLYGCPSA-N PUBMED=AP_175.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304037 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304037 SCANS=16394 54.323811 1079.380005 58.45446 1181.050049 61.40852 1313.199951 61.848259 1276.410034 71.049477 13604.660156 71.085869 9472.349609 73.625542 1404.26001 73.84066 1512.959961 75.099854 1237.119995 79.77169 1613.939941 99.044128 71656.773438 99.050652 2511.060059 99.080467 11288.669922 100.076019 1793.680054 102.127747 22088.070312 137.288956 1441.699951 140.408768 1463.26001 144.10199 7633.160156 156.138535 6925.97998 157.141663 6734.660156 170.154053 5480.72998 171.157547 4089.199951 213.750473 1498.02002 343.315399 10903.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016304039 PEPMASS=343.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-valine_L-alanine (known isomers: 19; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C18H34N2O4/c1-5-6-7-8-9-10-11-12-15(21)20-16(13(2)3)17(22)19-14(4)18(23)24/h13-14,16H,5-12H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t14-,16-/m0/s1 INCHIAUX=MSULSTSJYRODBT-HOCLYGCPSA-N PUBMED=AP_175.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304039 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304039 SCANS=16395 57.773811 1352.589966 62.022518 1274.359985 71.049477 6144.029785 71.086014 3289.189941 72.044159 1464.569946 73.331902 1566.77002 84.403923 1340.949951 90.4067 1336.569946 90.480217 1382.140015 99.044159 31872.800781 99.080399 4852.950195 102.127777 12161.650391 137.663773 1538.329956 138.398941 1378.459961 144.102081 3479.76001 152.789429 1389.089966 238.428101 1452.359985 END IONS BEGIN IONS TITLE=CCMSLIB00016304041 PEPMASS=539.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-glutamate_L-valine (known isomers: 13; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)[O-] INCHI=InChI=1S/C30H54N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)31-25(29(35)36)22-23-27(34)32-28(24(2)3)30(37)38/h11-12,24-25,28H,4-10,13-23H2,1-3H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/p-1/b12-11-/t25-,28-/m0/s1 INCHIAUX=JOZLFYGDYSVCNS-WNNSPIATSA-M PUBMED=AP_175.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304041 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304041 SCANS=16396 52.744709 2375.5 53.55204 2535.280029 55.05476 21324.529297 65.043839 2883.610107 67.054558 16428.230469 69.07016 5107.779785 71.905273 2871.419922 72.044769 5837.709961 73.065163 11920.599609 74.096779 76627.992188 75.001678 2993.530029 79.054657 15226.910156 80.178101 2981.909912 81.07016 38592.710938 83.085617 8716.650391 85.065048 5685.399902 87.43557 3008.830078 90.055031 13998.629883 91.054314 11856.230469 93.069931 26904.009766 94.956993 3003.389893 95.08564 33801.898438 99.080368 6519.390137 100.075722 3988.429932 105.063477 4347.77002 105.070084 39923.171875 107.085701 35670.871094 109.064743 4757.740234 109.101463 15155.589844 115.075363 32459.339844 117.069817 7706.169922 118.086357 101569.0625 119.085648 39763.429688 121.101486 17777.310547 123.080544 8496.740234 125.021606 3441.47998 129.069412 5640.169922 131.085571 24689.970703 133.101212 31331.75 135.116989 17077.669922 135.252228 3284.560059 137.096252 4502.830078 141.090805 3371.689941 143.085739 15410.980469 145.101379 33794.210938 147.116852 30768.410156 149.132858 6608.970215 151.111542 3572.560059 155.107056 3605.389893 157.101578 23815.300781 159.117081 38759.679688 161.133057 19341.960938 169.100998 10239.549805 171.116745 17832.230469 173.095825 5332.430176 173.132736 13375.860352 175.110931 5498.700195 175.148071 8712.860352 177.126755 3523.889893 181.101044 4872.359863 183.116684 12172.580078 185.096802 4547.470215 185.132858 23610.710938 187.148392 8131.060059 189.127167 5092.450195 197.132111 5973.339844 199.148087 32249.580078 201.128479 3294.620117 201.163803 10586.5 207.13826 3030.100098 207.586212 2902.879883 209.133148 34376.0 209.151474 4910.200195 211.148544 20899.869141 213.163971 35731.390625 215.179916 8593.769531 219.175995 3424.060059 221.15361 4089.159912 222.865112 3494.179932 223.147873 4677.339844 225.164139 11032.849609 227.14357 30238.320312 227.178635 25056.599609 229.159332 9066.700195 235.169373 3101.199951 237.164734 6185.330078 239.179138 12401.929688 241.158447 7951.649902 241.195816 10106.400391 243.17424 6040.029785 247.579712 3181.189941 254.203278 3768.25 255.212189 4072.530029 259.169617 10771.860352 261.184967 11724.599609 273.18692 7579.0 275.199982 8644.669922 295.24234 6099.27002 319.242493 37156.589844 337.252686 52384.210938 369.279419 421530.96875 370.283661 8364.919922 387.289246 23310.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016304043 PEPMASS=331.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-isoleucine_L-isoleucine (known isomers: 11; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CC(C)O)[C@@H](C)CC)C(=O)O INCHI=InChI=1S/C16H30N2O5/c1-6-9(3)13(17-12(20)8-11(5)19)15(21)18-14(16(22)23)10(4)7-2/h9-11,13-14,19H,6-8H2,1-5H3,(H,17,20)(H,18,21)(H,22,23)/t9-,10-,11?,13-,14-/m0/s1 INCHIAUX=SLDCUWNZWYNNSD-PGBKQQDJSA-N PUBMED=AP_175.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304043 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304043 SCANS=16397 55.016209 1088.97998 55.01833 8162.319824 55.793598 1348.390015 56.049782 1687.609985 60.095619 1189.670044 61.162998 1244.109985 62.062939 1252.790039 64.629547 1311.880005 71.049568 9584.240234 87.044258 5888.649902 98.060547 2229.879883 98.632698 1426.920044 99.044113 77104.882812 99.050728 3172.929932 102.127853 35128.449219 105.05468 2659.449951 112.112373 1453.290039 114.055138 12805.629883 128.106628 2446.47998 132.065781 5791.450195 144.066147 2458.629883 168.065674 2170.070068 177.432098 1749.410034 193.723892 1466.550049 202.144318 2471.02002 215.005447 1795.689941 225.899704 1861.930054 228.122955 6135.850098 303.192505 1518.359985 331.222504 1928.819946 END IONS BEGIN IONS TITLE=CCMSLIB00016304045 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_184.mzML:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304045 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304045 SCANS=16398 54.974491 1487.209961 55.055038 5770.990234 56.698009 1280.280029 57.068378 1591.22998 57.070839 18974.150391 70.065857 18762.189453 71.069206 3661.51001 81.070023 1598.51001 83.086227 12045.700195 83.107681 1429.26001 86.124573 1601.300049 98.984558 10581.389648 101.09655 21346.949219 101.723953 1565.359985 115.622627 1562.709961 116.070961 50348.058594 117.074272 11839.230469 139.111313 1389.400024 142.123276 2403.389893 143.010666 12601.719727 144.080658 5068.799805 145.215057 1636.790039 181.734436 1561.109985 195.724533 1639.97998 199.07312 55244.460938 204.279099 1770.939941 243.09877 2737.949951 296.294495 1933.689941 299.16214 15481.639648 381.319733 21426.449219 399.176086 1816.410034 399.431213 13239.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016304047 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_184.mzML:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304047 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304047 SCANS=16399 54.974491 1487.209961 55.055038 5770.990234 56.698009 1280.280029 57.068378 1591.22998 57.070839 18974.150391 70.065857 18762.189453 71.069206 3661.51001 81.070023 1598.51001 83.086227 12045.700195 83.107681 1429.26001 86.124573 1601.300049 98.984558 10581.389648 101.09655 21346.949219 101.723953 1565.359985 115.622627 1562.709961 116.070961 50348.058594 117.074272 11839.230469 139.111313 1389.400024 142.123276 2403.389893 143.010666 12601.719727 144.080658 5068.799805 145.215057 1636.790039 181.734436 1561.109985 195.724533 1639.97998 199.07312 55244.460938 204.279099 1770.939941 243.09877 2737.949951 296.294495 1933.689941 299.16214 15481.639648 381.319733 21426.449219 399.176086 1816.410034 399.431213 13239.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016304049 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_184.mzML:scan:2584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304049 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304049 SCANS=16400 50.201511 1381.01001 63.072929 1651.859985 72.045174 3709.98999 75.686958 1587.589966 79.966133 1582.75 104.213257 1751.949951 105.070587 1786.47998 119.085693 2720.350098 120.502457 1573.72998 128.107208 6796.990234 142.123627 2199.129883 145.10112 3149.030029 147.116913 2555.179932 150.522949 1735.699951 150.736862 1740.900024 161.132278 2760.800049 177.127182 2963.370117 239.250519 2134.76001 319.24231 2099.600098 337.251648 3719.820068 382.308441 8434.629883 400.319397 14732.110352 418.332184 8568.759766 436.34198 69668.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016304051 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ZXBDGIHUKOUKSQ-LYDQXETESA-N PUBMED=AP_184.mzML:scan:3793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304051 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304051 SCANS=16401 52.219269 1938.0 55.05508 3096.26001 58.81427 1509.420044 64.944672 2476.110107 69.070953 2281.26001 72.04525 11635.290039 74.274162 1882.969971 79.525162 2304.949951 88.112808 5668.459961 95.086021 3583.100098 109.101799 2895.709961 123.309273 1924.709961 124.710548 2113.709961 125.134697 2030.180054 126.541191 1912.780029 128.107193 3208.610107 130.983459 2097.580078 136.604507 2047.75 142.122543 2580.379883 148.572433 2276.889893 156.138245 2880.939941 211.355118 2067.580078 284.210571 2128.47998 308.294617 77121.640625 350.340668 2714.889893 351.345306 6730.0 352.348907 7601.109863 353.352783 2661.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016304053 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_184.mzML:scan:2584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304053 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304053 SCANS=16402 50.201511 1381.01001 63.072929 1651.859985 72.045174 3709.98999 75.686958 1587.589966 79.966133 1582.75 104.213257 1751.949951 105.070587 1786.47998 119.085693 2720.350098 120.502457 1573.72998 128.107208 6796.990234 142.123627 2199.129883 145.10112 3149.030029 147.116913 2555.179932 150.522949 1735.699951 150.736862 1740.900024 161.132278 2760.800049 177.127182 2963.370117 239.250519 2134.76001 319.24231 2099.600098 337.251648 3719.820068 382.308441 8434.629883 400.319397 14732.110352 418.332184 8568.759766 436.34198 69668.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016304055 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=KFZIFCIAINBGCG-TWGOSUNFSA-N PUBMED=AP_184.mzML:scan:2687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304055 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304055 SCANS=16403 56.047329 1679.469971 58.02462 1883.0 63.200932 1922.099976 74.840851 1812.329956 85.666367 1761.48999 92.54734 1980.119995 95.08593 2008.73999 99.17614 1936.359985 106.349129 1789.170044 115.400017 1958.97998 116.265022 1752.72998 119.086067 2374.73999 121.065163 59529.820312 132.244308 2183.209961 138.0914 19542.240234 147.116318 2382.669922 159.117004 4817.410156 160.727417 1766.609985 161.132217 3130.399902 173.132278 2140.040039 178.865509 2329.209961 185.131805 2664.0 199.147797 2167.219971 220.132126 2953.25 232.699753 2389.929932 249.563461 1856.609985 337.252747 3199.040039 399.504761 2516.070068 474.334229 8899.339844 481.160187 2493.810059 492.34668 17823.679688 510.357361 9258.599609 528.369202 52345.058594 549.689453 2407.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016304057 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tyrosine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)36-32(27(2)3)33(39)35-30(34(40)41)26-28-22-24-29(37)25-23-28/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,39)(H,36,38)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=QJSDRDAJUGWKLF-TWGOSUNFSA-N PUBMED=AP_184.mzML:scan:2687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304057 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304057 SCANS=16404 56.047329 1679.469971 58.02462 1883.0 63.200932 1922.099976 74.840851 1812.329956 85.666367 1761.48999 92.54734 1980.119995 95.08593 2008.73999 99.17614 1936.359985 106.349129 1789.170044 115.400017 1958.97998 116.265022 1752.72998 119.086067 2374.73999 121.065163 59529.820312 132.244308 2183.209961 138.0914 19542.240234 147.116318 2382.669922 159.117004 4817.410156 160.727417 1766.609985 161.132217 3130.399902 173.132278 2140.040039 178.865509 2329.209961 185.131805 2664.0 199.147797 2167.219971 220.132126 2953.25 232.699753 2389.929932 249.563461 1856.609985 337.252747 3199.040039 399.504761 2516.070068 474.334229 8899.339844 481.160187 2493.810059 492.34668 17823.679688 510.357361 9258.599609 528.369202 52345.058594 549.689453 2407.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016304059 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_184.mzML:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304059 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304059 SCANS=16405 54.974491 1487.209961 55.055038 5770.990234 56.698009 1280.280029 57.068378 1591.22998 57.070839 18974.150391 70.065857 18762.189453 71.069206 3661.51001 81.070023 1598.51001 83.086227 12045.700195 83.107681 1429.26001 86.124573 1601.300049 98.984558 10581.389648 101.09655 21346.949219 101.723953 1565.359985 115.622627 1562.709961 116.070961 50348.058594 117.074272 11839.230469 139.111313 1389.400024 142.123276 2403.389893 143.010666 12601.719727 144.080658 5068.799805 145.215057 1636.790039 181.734436 1561.109985 195.724533 1639.97998 199.07312 55244.460938 204.279099 1770.939941 243.09877 2737.949951 296.294495 1933.689941 299.16214 15481.639648 381.319733 21426.449219 399.176086 1816.410034 399.431213 13239.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016304061 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_184.mzML:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304061 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304061 SCANS=16406 54.974491 1487.209961 55.055038 5770.990234 56.698009 1280.280029 57.068378 1591.22998 57.070839 18974.150391 70.065857 18762.189453 71.069206 3661.51001 81.070023 1598.51001 83.086227 12045.700195 83.107681 1429.26001 86.124573 1601.300049 98.984558 10581.389648 101.09655 21346.949219 101.723953 1565.359985 115.622627 1562.709961 116.070961 50348.058594 117.074272 11839.230469 139.111313 1389.400024 142.123276 2403.389893 143.010666 12601.719727 144.080658 5068.799805 145.215057 1636.790039 181.734436 1561.109985 195.724533 1639.97998 199.07312 55244.460938 204.279099 1770.939941 243.09877 2737.949951 296.294495 1933.689941 299.16214 15481.639648 381.319733 21426.449219 399.176086 1816.410034 399.431213 13239.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016304063 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_D-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15+/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-LSDHHAIUSA-N PUBMED=AP_184.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304063 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304063 SCANS=16407 56.743019 1462.219971 56.751049 1220.170044 62.975849 1406.949951 67.581543 1535.699951 84.081284 1757.349976 86.096947 5368.560059 91.054787 5784.399902 95.04924 2027.650024 119.049454 12557.870117 123.044441 18411.300781 136.07576 66804.09375 147.044296 11744.820312 165.054718 59946.851562 170.659821 1521.829956 172.62439 1842.26001 182.081284 59043.859375 204.031937 2605.879883 232.028107 2163.780029 289.121552 3093.159912 317.001465 1510.199951 317.114777 9952.870117 320.275421 1500.550049 328.30545 1455.290039 335.352875 1715.930054 363.241638 1648.339966 383.786743 1694.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016304065 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_L-glutamate (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)20-14(10-12-6-4-3-5-7-12)17(24)19-13(18(25)26)8-9-15(21)22/h3-7,13-14H,1,8-10H2,2H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/p-2/t13-,14-/m0/s1 INCHIAUX=GCKZSAWNKISTFB-KBPBESRZSA-L PUBMED=AP_184.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304065 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304065 SCANS=16408 56.743019 1462.219971 56.751049 1220.170044 62.975849 1406.949951 67.581543 1535.699951 84.081284 1757.349976 86.096947 5368.560059 91.054787 5784.399902 95.04924 2027.650024 119.049454 12557.870117 123.044441 18411.300781 136.07576 66804.09375 147.044296 11744.820312 165.054718 59946.851562 170.659821 1521.829956 172.62439 1842.26001 182.081284 59043.859375 204.031937 2605.879883 232.028107 2163.780029 289.121552 3093.159912 317.001465 1510.199951 317.114777 9952.870117 320.275421 1500.550049 328.30545 1455.290039 335.352875 1715.930054 363.241638 1648.339966 383.786743 1694.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016304067 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_184.mzML:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304067 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304067 SCANS=16409 54.974491 1487.209961 55.055038 5770.990234 56.698009 1280.280029 57.068378 1591.22998 57.070839 18974.150391 70.065857 18762.189453 71.069206 3661.51001 81.070023 1598.51001 83.086227 12045.700195 83.107681 1429.26001 86.124573 1601.300049 98.984558 10581.389648 101.09655 21346.949219 101.723953 1565.359985 115.622627 1562.709961 116.070961 50348.058594 117.074272 11839.230469 139.111313 1389.400024 142.123276 2403.389893 143.010666 12601.719727 144.080658 5068.799805 145.215057 1636.790039 181.734436 1561.109985 195.724533 1639.97998 199.07312 55244.460938 204.279099 1770.939941 243.09877 2737.949951 296.294495 1933.689941 299.16214 15481.639648 381.319733 21426.449219 399.176086 1816.410034 399.431213 13239.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016304069 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-serine_L-tyrosine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-15(11-21)17(24)20-14(18(25)26)10-12-6-8-13(22)9-7-12/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SBFQOTMFUCCHPC-GJZGRUSLSA-N PUBMED=AP_184.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304069 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304069 SCANS=16410 56.743019 1462.219971 56.751049 1220.170044 62.975849 1406.949951 67.581543 1535.699951 84.081284 1757.349976 86.096947 5368.560059 91.054787 5784.399902 95.04924 2027.650024 119.049454 12557.870117 123.044441 18411.300781 136.07576 66804.09375 147.044296 11744.820312 165.054718 59946.851562 170.659821 1521.829956 172.62439 1842.26001 182.081284 59043.859375 204.031937 2605.879883 232.028107 2163.780029 289.121552 3093.159912 317.001465 1510.199951 317.114777 9952.870117 320.275421 1500.550049 328.30545 1455.290039 335.352875 1715.930054 363.241638 1648.339966 383.786743 1694.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016304071 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(23)19-13(8-9-15(21)22)17(24)20-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=IHJNFHWDHFSAFH-KBPBESRZSA-M PUBMED=AP_184.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304071 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304071 SCANS=16411 56.743019 1462.219971 56.751049 1220.170044 62.975849 1406.949951 67.581543 1535.699951 84.081284 1757.349976 86.096947 5368.560059 91.054787 5784.399902 95.04924 2027.650024 119.049454 12557.870117 123.044441 18411.300781 136.07576 66804.09375 147.044296 11744.820312 165.054718 59946.851562 170.659821 1521.829956 172.62439 1842.26001 182.081284 59043.859375 204.031937 2605.879883 232.028107 2163.780029 289.121552 3093.159912 317.001465 1510.199951 317.114777 9952.870117 320.275421 1500.550049 328.30545 1455.290039 335.352875 1715.930054 363.241638 1648.339966 383.786743 1694.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016304073 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)41-36(4)39(44)42-37(40(45)46)34-35(2)3/h35-37H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=NSBDDNYAKOVOGR-BCRBLDSWSA-N PUBMED=AP_184.mzML:scan:3793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304073 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304073 SCANS=16412 52.219269 1938.0 55.05508 3096.26001 58.81427 1509.420044 64.944672 2476.110107 69.070953 2281.26001 72.04525 11635.290039 74.274162 1882.969971 79.525162 2304.949951 88.112808 5668.459961 95.086021 3583.100098 109.101799 2895.709961 123.309273 1924.709961 124.710548 2113.709961 125.134697 2030.180054 126.541191 1912.780029 128.107193 3208.610107 130.983459 2097.580078 136.604507 2047.75 142.122543 2580.379883 148.572433 2276.889893 156.138245 2880.939941 211.355118 2067.580078 284.210571 2128.47998 308.294617 77121.640625 350.340668 2714.889893 351.345306 6730.0 352.348907 7601.109863 353.352783 2661.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016304076 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hex-5-ynoic-acid_L-tyrosine_L-serine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C#CCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H22N2O6/c1-2-3-4-5-16(23)19-14(10-12-6-8-13(22)9-7-12)17(24)20-15(11-21)18(25)26/h1,6-9,14-15,21-22H,3-5,10-11H2,(H,19,23)(H,20,24)(H,25,26)/t14-,15-/m0/s1 INCHIAUX=SHKDAIGVLPEWGR-GJZGRUSLSA-N PUBMED=AP_184.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304076 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304076 SCANS=16413 56.743019 1462.219971 56.751049 1220.170044 62.975849 1406.949951 67.581543 1535.699951 84.081284 1757.349976 86.096947 5368.560059 91.054787 5784.399902 95.04924 2027.650024 119.049454 12557.870117 123.044441 18411.300781 136.07576 66804.09375 147.044296 11744.820312 165.054718 59946.851562 170.659821 1521.829956 172.62439 1842.26001 182.081284 59043.859375 204.031937 2605.879883 232.028107 2163.780029 289.121552 3093.159912 317.001465 1510.199951 317.114777 9952.870117 320.275421 1500.550049 328.30545 1455.290039 335.352875 1715.930054 363.241638 1648.339966 383.786743 1694.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016304078 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-alanine_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)41-36(4)39(44)42-38(40(45)46)35(3)6-2/h35-36,38H,5-34H2,1-4H3,(H,41,43)(H,42,44)(H,45,46)/t35-,36-,38-/m0/s1 INCHIAUX=ULDGKKHTQVDCAD-LYDQXETESA-N PUBMED=AP_184.mzML:scan:3793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304078 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304078 SCANS=16414 52.219269 1938.0 55.05508 3096.26001 58.81427 1509.420044 64.944672 2476.110107 69.070953 2281.26001 72.04525 11635.290039 74.274162 1882.969971 79.525162 2304.949951 88.112808 5668.459961 95.086021 3583.100098 109.101799 2895.709961 123.309273 1924.709961 124.710548 2113.709961 125.134697 2030.180054 126.541191 1912.780029 128.107193 3208.610107 130.983459 2097.580078 136.604507 2047.75 142.122543 2580.379883 148.572433 2276.889893 156.138245 2880.939941 211.355118 2067.580078 284.210571 2128.47998 308.294617 77121.640625 350.340668 2714.889893 351.345306 6730.0 352.348907 7601.109863 353.352783 2661.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016304080 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_D-isoleucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@H](C)CC INCHI=InChI=1S/C40H78N2O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-37(43)42-38(35(3)6-2)39(44)41-36(4)40(45)46/h35-36,38H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t35-,36+,38-/m1/s1 INCHIAUX=ZXBDGIHUKOUKSQ-KAVYFVQBSA-N PUBMED=AP_184.mzML:scan:3793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304080 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304080 SCANS=16415 52.219269 1938.0 55.05508 3096.26001 58.81427 1509.420044 64.944672 2476.110107 69.070953 2281.26001 72.04525 11635.290039 74.274162 1882.969971 79.525162 2304.949951 88.112808 5668.459961 95.086021 3583.100098 109.101799 2895.709961 123.309273 1924.709961 124.710548 2113.709961 125.134697 2030.180054 126.541191 1912.780029 128.107193 3208.610107 130.983459 2097.580078 136.604507 2047.75 142.122543 2580.379883 148.572433 2276.889893 156.138245 2880.939941 211.355118 2067.580078 284.210571 2128.47998 308.294617 77121.640625 350.340668 2714.889893 351.345306 6730.0 352.348907 7601.109863 353.352783 2661.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016304082 PEPMASS=651.604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=hentriacontanoic-acid_L-leucine_L-alanine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C40H78N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38(43)42-37(34-35(2)3)39(44)41-36(4)40(45)46/h35-37H,5-34H2,1-4H3,(H,41,44)(H,42,43)(H,45,46)/t36-,37-/m0/s1 INCHIAUX=SGXRMCACFYVAAC-BCRBLDSWSA-N PUBMED=AP_184.mzML:scan:3793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304082 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304082 SCANS=16416 52.219269 1938.0 55.05508 3096.26001 58.81427 1509.420044 64.944672 2476.110107 69.070953 2281.26001 72.04525 11635.290039 74.274162 1882.969971 79.525162 2304.949951 88.112808 5668.459961 95.086021 3583.100098 109.101799 2895.709961 123.309273 1924.709961 124.710548 2113.709961 125.134697 2030.180054 126.541191 1912.780029 128.107193 3208.610107 130.983459 2097.580078 136.604507 2047.75 142.122543 2580.379883 148.572433 2276.889893 156.138245 2880.939941 211.355118 2067.580078 284.210571 2128.47998 308.294617 77121.640625 350.340668 2714.889893 351.345306 6730.0 352.348907 7601.109863 353.352783 2661.030029 END IONS BEGIN IONS TITLE=CCMSLIB00016304084 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_184.mzML:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304084 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304084 SCANS=16417 54.974491 1487.209961 55.055038 5770.990234 56.698009 1280.280029 57.068378 1591.22998 57.070839 18974.150391 70.065857 18762.189453 71.069206 3661.51001 81.070023 1598.51001 83.086227 12045.700195 83.107681 1429.26001 86.124573 1601.300049 98.984558 10581.389648 101.09655 21346.949219 101.723953 1565.359985 115.622627 1562.709961 116.070961 50348.058594 117.074272 11839.230469 139.111313 1389.400024 142.123276 2403.389893 143.010666 12601.719727 144.080658 5068.799805 145.215057 1636.790039 181.734436 1561.109985 195.724533 1639.97998 199.07312 55244.460938 204.279099 1770.939941 243.09877 2737.949951 296.294495 1933.689941 299.16214 15481.639648 381.319733 21426.449219 399.176086 1816.410034 399.431213 13239.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016304085 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_184.mzML:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304085 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304085 SCANS=16418 54.974491 1487.209961 55.055038 5770.990234 56.698009 1280.280029 57.068378 1591.22998 57.070839 18974.150391 70.065857 18762.189453 71.069206 3661.51001 81.070023 1598.51001 83.086227 12045.700195 83.107681 1429.26001 86.124573 1601.300049 98.984558 10581.389648 101.09655 21346.949219 101.723953 1565.359985 115.622627 1562.709961 116.070961 50348.058594 117.074272 11839.230469 139.111313 1389.400024 142.123276 2403.389893 143.010666 12601.719727 144.080658 5068.799805 145.215057 1636.790039 181.734436 1561.109985 195.724533 1639.97998 199.07312 55244.460938 204.279099 1770.939941 243.09877 2737.949951 296.294495 1933.689941 299.16214 15481.639648 381.319733 21426.449219 399.176086 1816.410034 399.431213 13239.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016304087 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_184.mzML:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304087 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304087 SCANS=16419 54.974491 1487.209961 55.055038 5770.990234 56.698009 1280.280029 57.068378 1591.22998 57.070839 18974.150391 70.065857 18762.189453 71.069206 3661.51001 81.070023 1598.51001 83.086227 12045.700195 83.107681 1429.26001 86.124573 1601.300049 98.984558 10581.389648 101.09655 21346.949219 101.723953 1565.359985 115.622627 1562.709961 116.070961 50348.058594 117.074272 11839.230469 139.111313 1389.400024 142.123276 2403.389893 143.010666 12601.719727 144.080658 5068.799805 145.215057 1636.790039 181.734436 1561.109985 195.724533 1639.97998 199.07312 55244.460938 204.279099 1770.939941 243.09877 2737.949951 296.294495 1933.689941 299.16214 15481.639648 381.319733 21426.449219 399.176086 1816.410034 399.431213 13239.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016304089 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_184.mzML:scan:2584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304089 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304089 SCANS=16420 50.201511 1381.01001 63.072929 1651.859985 72.045174 3709.98999 75.686958 1587.589966 79.966133 1582.75 104.213257 1751.949951 105.070587 1786.47998 119.085693 2720.350098 120.502457 1573.72998 128.107208 6796.990234 142.123627 2199.129883 145.10112 3149.030029 147.116913 2555.179932 150.522949 1735.699951 150.736862 1740.900024 161.132278 2760.800049 177.127182 2963.370117 239.250519 2134.76001 319.24231 2099.600098 337.251648 3719.820068 382.308441 8434.629883 400.319397 14732.110352 418.332184 8568.759766 436.34198 69668.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016304091 PEPMASS=363.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-glutamate_L-phenylalanine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[O-] INCHI=InChI=1S/C18H22N2O6/c1-11(2)16(22)20-13(17(23)24)8-9-15(21)19-14(18(25)26)10-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/p-1/t13-,14-/m0/s1 INCHIAUX=PIXWEUVDMQVZGZ-KBPBESRZSA-M PUBMED=AP_184.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304091 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304091 SCANS=16421 56.743019 1462.219971 56.751049 1220.170044 62.975849 1406.949951 67.581543 1535.699951 84.081284 1757.349976 86.096947 5368.560059 91.054787 5784.399902 95.04924 2027.650024 119.049454 12557.870117 123.044441 18411.300781 136.07576 66804.09375 147.044296 11744.820312 165.054718 59946.851562 170.659821 1521.829956 172.62439 1842.26001 182.081284 59043.859375 204.031937 2605.879883 232.028107 2163.780029 289.121552 3093.159912 317.001465 1510.199951 317.114777 9952.870117 320.275421 1500.550049 328.30545 1455.290039 335.352875 1715.930054 363.241638 1648.339966 383.786743 1694.420044 END IONS BEGIN IONS TITLE=CCMSLIB00016304093 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_184.mzML:scan:2584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304093 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304093 SCANS=16422 50.201511 1381.01001 63.072929 1651.859985 72.045174 3709.98999 75.686958 1587.589966 79.966133 1582.75 104.213257 1751.949951 105.070587 1786.47998 119.085693 2720.350098 120.502457 1573.72998 128.107208 6796.990234 142.123627 2199.129883 145.10112 3149.030029 147.116913 2555.179932 150.522949 1735.699951 150.736862 1740.900024 161.132278 2760.800049 177.127182 2963.370117 239.250519 2134.76001 319.24231 2099.600098 337.251648 3719.820068 382.308441 8434.629883 400.319397 14732.110352 418.332184 8568.759766 436.34198 69668.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016304095 PEPMASS=521.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-histidine_L-alanine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C29H52N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)33-26(21-25-22-30-23-31-25)28(35)32-24(2)29(36)37/h22-24,26H,3-21H2,1-2H3,(H,30,31)(H,32,35)(H,33,34)(H,36,37)/t24-,26-/m0/s1 INCHIAUX=GLTYWJMLVJLNKE-AHWVRZQESA-N PUBMED=AP_198.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304095 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304095 SCANS=16423 52.30125 1537.560059 52.753891 1754.900024 54.528881 1597.599976 63.50716 1691.859985 70.065468 1645.209961 72.081482 8581.120117 79.811363 2014.790039 93.070671 2202.530029 95.085747 2814.01001 97.076393 3775.800049 100.076218 2340.810059 105.070084 2094.48999 107.085709 3046.189941 114.102814 18496.960938 114.933968 2203.939941 115.08683 3293.080078 121.10144 2432.75 131.084946 2088.709961 133.101105 2428.379883 136.484482 1935.109985 143.085648 1966.550049 145.101685 4021.080078 147.116806 2745.25 154.122437 5612.850098 157.102127 2627.949951 158.184998 2168.350098 159.116974 4906.180176 185.132614 3165.540039 196.145218 2870.939941 199.148331 5857.109863 213.164001 3537.47998 241.194168 2764.780029 243.514099 1987.579956 278.605194 1978.310059 319.241638 2818.689941 329.850098 1872.689941 337.252686 3787.699951 407.340973 3061.399902 408.325989 3885.550049 443.364868 2397.110107 450.348663 8249.129883 468.36026 4188.970215 485.387665 5436.560059 503.395905 42873.960938 521.406128 195025.578125 526.719543 2167.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016304097 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=GHJAVEOAJPIQCK-ZHQVELSSSA-N PUBMED=AP_198.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304097 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304097 SCANS=16424 50.69656 1339.410034 62.55632 1522.439941 72.547447 1588.319946 78.070961 1609.920044 81.070671 3569.51001 84.081619 6689.930176 84.874077 1578.810059 86.097076 53603.511719 90.977669 2819.25 93.070618 3535.02002 95.086304 2504.679932 100.07666 1938.140015 103.123627 8521.669922 105.070633 5493.370117 107.086182 1912.199951 119.086159 4142.569824 131.085815 2778.830078 133.101379 4203.040039 136.938202 1654.790039 145.101624 5032.740234 146.934509 2320.590088 147.117584 3819.26001 155.086212 3265.02002 157.10202 6234.430176 159.117828 3831.090088 161.13295 2688.280029 166.328766 1915.130005 168.138718 7920.180176 169.1017 2126.879883 171.117401 4196.049805 185.132324 3149.429932 185.165802 7385.640137 191.59433 1698.969971 197.132477 2360.889893 199.148453 4758.97998 204.24588 2368.419922 211.148712 3906.300049 213.164185 4976.720215 220.933929 2832.0 223.149368 2482.590088 227.179077 3800.280029 241.195312 4801.390137 243.177017 2478.01001 277.809601 1996.02002 295.871033 2126.120117 319.242371 4515.299805 325.100403 1986.219971 337.253662 6378.75 422.345093 5901.089844 439.368164 58488.898438 457.378784 77901.828125 475.389709 99391.398438 493.396912 9028.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016304099 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=IZGRKIQPZCFJNR-NPPUSCPJSA-N PUBMED=AP_198.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304099 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304099 SCANS=16425 50.45496 1344.589966 55.31049 1081.530029 57.4454 1127.369995 60.963551 1193.930054 62.41782 1324.280029 71.086212 5367.100098 78.638542 1200.160034 120.011673 3583.409912 120.995857 3665.419922 122.027542 5958.609863 124.112282 2394.51001 141.906616 1310.52002 151.983612 4840.149902 152.140106 1347.77002 153.758224 1413.050049 153.999634 2532.370117 161.962677 1352.040039 203.905518 1437.349976 210.031555 1631.910034 218.065125 2747.280029 218.084625 35207.238281 220.099945 3474.280029 227.11853 3229.52002 241.031235 12122.660156 339.177917 12144.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016304101 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_198.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304101 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304101 SCANS=16426 52.602459 1159.410034 55.05497 4348.959961 57.07082 17325.890625 63.198891 1507.819946 63.248058 1593.119995 70.065857 12391.629883 71.06916 1974.630005 72.938004 1595.880005 83.086273 9815.790039 92.554298 1852.630005 98.112732 1575.810059 98.984589 9523.860352 101.096458 19614.080078 107.627403 1562.069946 116.070877 25285.599609 117.074287 8669.509766 124.99984 4446.569824 127.532356 1504.930054 143.010254 9780.259766 144.081116 4857.339844 146.692627 1671.619995 171.950104 1513.859985 178.459778 1617.949951 199.072906 49242.070312 199.090469 3093.72998 213.743835 1581.819946 217.457489 1756.599976 296.293732 1861.560059 299.161255 12053.650391 381.319519 14533.330078 388.521545 1639.439941 399.428162 8497.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016304103 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_198.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304103 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304103 SCANS=16427 52.602459 1159.410034 55.05497 4348.959961 57.07082 17325.890625 63.198891 1507.819946 63.248058 1593.119995 70.065857 12391.629883 71.06916 1974.630005 72.938004 1595.880005 83.086273 9815.790039 92.554298 1852.630005 98.112732 1575.810059 98.984589 9523.860352 101.096458 19614.080078 107.627403 1562.069946 116.070877 25285.599609 117.074287 8669.509766 124.99984 4446.569824 127.532356 1504.930054 143.010254 9780.259766 144.081116 4857.339844 146.692627 1671.619995 171.950104 1513.859985 178.459778 1617.949951 199.072906 49242.070312 199.090469 3093.72998 213.743835 1581.819946 217.457489 1756.599976 296.293732 1861.560059 299.161255 12053.650391 381.319519 14533.330078 388.521545 1639.439941 399.428162 8497.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016304105 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-isoleucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)31-23-20-21-25(31)28(33)30-27(29(34)35)24(3)5-2/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,33)(H,34,35)/b13-12-/t24-,25-,27-/m0/s1 INCHIAUX=AGFXZLIKMWXESV-ZHQVELSSSA-N PUBMED=AP_198.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304105 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304105 SCANS=16428 50.69656 1339.410034 62.55632 1522.439941 72.547447 1588.319946 78.070961 1609.920044 81.070671 3569.51001 84.081619 6689.930176 84.874077 1578.810059 86.097076 53603.511719 90.977669 2819.25 93.070618 3535.02002 95.086304 2504.679932 100.07666 1938.140015 103.123627 8521.669922 105.070633 5493.370117 107.086182 1912.199951 119.086159 4142.569824 131.085815 2778.830078 133.101379 4203.040039 136.938202 1654.790039 145.101624 5032.740234 146.934509 2320.590088 147.117584 3819.26001 155.086212 3265.02002 157.10202 6234.430176 159.117828 3831.090088 161.13295 2688.280029 166.328766 1915.130005 168.138718 7920.180176 169.1017 2126.879883 171.117401 4196.049805 185.132324 3149.429932 185.165802 7385.640137 191.59433 1698.969971 197.132477 2360.889893 199.148453 4758.97998 204.24588 2368.419922 211.148712 3906.300049 213.164185 4976.720215 220.933929 2832.0 223.149368 2482.590088 227.179077 3800.280029 241.195312 4801.390137 243.177017 2478.01001 277.809601 1996.02002 295.871033 2126.120117 319.242371 4515.299805 325.100403 1986.219971 337.253662 6378.75 422.345093 5901.089844 439.368164 58488.898438 457.378784 77901.828125 475.389709 99391.398438 493.396912 9028.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016304107 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304107 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304107 SCANS=16429 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304109 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-26(23(2)3)27(32)29-24(4)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=YRIHVMPVZXGMRK-QDKQQGQTSA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304109 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304109 SCANS=16430 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304111 PEPMASS=459.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-tryptophan_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C25H38N4O4/c1-2-3-4-5-6-14-23(30)29-22(16-18-17-28-21-13-8-7-11-19(18)21)24(31)27-15-10-9-12-20(26)25(32)33/h7-8,11,13,17,20,22,28H,2-6,9-10,12,14-16,26H2,1H3,(H,27,31)(H,29,30)(H,32,33)/t20-,22-/m0/s1 INCHIAUX=MXDWFAPSGLKGCV-UNMCSNQZSA-N PUBMED=AP_198.mzML:scan:3244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304111 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304111 SCANS=16431 50.738079 1282.579956 57.07058 2305.379883 62.046371 1567.160034 65.946129 1818.699951 71.086197 3569.189941 74.275482 1500.930054 78.52446 1744.530029 80.649788 1635.619995 85.101822 4022.050049 89.060211 8013.830078 90.063889 2306.97998 91.054626 2306.219971 93.070457 3311.22998 115.054558 3895.27002 121.064941 10883.480469 122.067963 4358.589844 130.06488 2808.550049 132.081161 8476.360352 132.102081 2246.199951 133.085754 13176.910156 134.090317 2442.310059 137.059479 3515.179932 146.087708 2014.380005 156.496948 1727.599976 159.068054 3726.340088 159.091293 20041.669922 160.075653 229248.875 161.079102 112320.15625 162.255035 1648.410034 165.09111 6401.060059 166.094193 4940.299805 177.101959 23008.939453 178.105194 9552.919922 186.090927 3620.26001 206.154068 1835.449951 207.667969 1826.719971 209.116425 2273.919922 247.206329 3250.27002 248.208267 3769.209961 259.055939 3132.580078 264.129883 1792.459961 292.234863 4406.5 313.139069 2599.439941 314.447754 1987.680054 315.180359 6746.430176 316.182678 11717.099609 371.181519 7135.649902 396.308899 2136.820068 397.291962 6640.709961 413.318817 2342.360107 414.319946 34846.398438 423.336639 7588.72998 441.348724 4266.77002 442.319489 2261.459961 444.515717 1688.910034 459.298767 17007.220703 459.357025 3053.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016304114 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304114 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304114 SCANS=16432 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304116 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-alanine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-24(4)27(32)30-26(23(2)3)28(33)34/h12-13,23-24,26H,5-11,14-22H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,26-/m0/s1 INCHIAUX=RJNGMXCXWQSWKP-QDKQQGQTSA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304116 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304116 SCANS=16433 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304118 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-isoleucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-23-26(32)30-27(28(33)34)24(3)5-2/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,27-/m0/s1 INCHIAUX=SCQYAFKBRUTQRS-UFZATIKXSA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304118 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304118 SCANS=16434 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304120 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-isoleucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)29-23-26(32)30-27(28(33)34)24(3)5-2/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b13-12-/t24-,27-/m0/s1 INCHIAUX=SCQYAFKBRUTQRS-UFZATIKXSA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304120 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304120 SCANS=16435 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304122 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tyrosine_L-valine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)35-30(26-28-22-24-29(37)25-23-28)33(39)36-32(27(2)3)34(40)41/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,38)(H,36,39)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=KFZIFCIAINBGCG-TWGOSUNFSA-N PUBMED=AP_198.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304122 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304122 SCANS=16436 50.14756 1513.050049 55.70219 1592.0 68.914757 1683.890015 92.554283 4208.850098 93.070381 5381.049805 100.076424 5283.549805 105.070084 5585.399902 112.644829 1918.469971 119.085922 4269.890137 121.05648 4116.509766 121.065002 72551.742188 121.101532 3936.870117 131.085632 3427.459961 133.10141 4486.009766 138.091339 29816.480469 140.698166 2121.699951 143.085526 3861.22998 145.101517 5257.830078 147.116821 6217.419922 157.101608 3756.850098 159.11705 4721.439941 161.132675 2497.879883 163.112244 2889.090088 171.116653 2717.610107 173.132492 2851.23999 175.148285 1951.47998 191.407379 2712.110107 199.148254 10628.990234 213.164078 8170.959961 220.133408 27996.980469 227.179077 8098.689941 239.178482 2150.120117 241.19487 6267.660156 243.174515 2287.030029 248.165009 3542.139893 295.244049 3956.27002 319.242584 5720.209961 337.251617 17215.650391 341.665283 2331.350098 474.336365 102256.523438 492.34729 23262.210938 510.356232 5365.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016304124 PEPMASS=573.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tyrosine (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C INCHI=InChI=1S/C34H56N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(38)36-32(27(2)3)33(39)35-30(34(40)41)26-28-22-24-29(37)25-23-28/h11-12,22-25,27,30,32,37H,4-10,13-21,26H2,1-3H3,(H,35,39)(H,36,38)(H,40,41)/b12-11-/t30-,32-/m0/s1 INCHIAUX=QJSDRDAJUGWKLF-TWGOSUNFSA-N PUBMED=AP_198.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304124 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304124 SCANS=16437 50.14756 1513.050049 55.70219 1592.0 68.914757 1683.890015 92.554283 4208.850098 93.070381 5381.049805 100.076424 5283.549805 105.070084 5585.399902 112.644829 1918.469971 119.085922 4269.890137 121.05648 4116.509766 121.065002 72551.742188 121.101532 3936.870117 131.085632 3427.459961 133.10141 4486.009766 138.091339 29816.480469 140.698166 2121.699951 143.085526 3861.22998 145.101517 5257.830078 147.116821 6217.419922 157.101608 3756.850098 159.11705 4721.439941 161.132675 2497.879883 163.112244 2889.090088 171.116653 2717.610107 173.132492 2851.23999 175.148285 1951.47998 191.407379 2712.110107 199.148254 10628.990234 213.164078 8170.959961 220.133408 27996.980469 227.179077 8098.689941 239.178482 2150.120117 241.19487 6267.660156 243.174515 2287.030029 248.165009 3542.139893 295.244049 3956.27002 319.242584 5720.209961 337.251617 17215.650391 341.665283 2331.350098 474.336365 102256.523438 492.34729 23262.210938 510.356232 5365.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016304126 PEPMASS=459.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H38N4O4/c1-2-3-4-5-6-14-23(30)27-15-10-9-12-20(26)24(31)29-22(25(32)33)16-18-17-28-21-13-8-7-11-19(18)21/h7-8,11,13,17,20,22,28H,2-6,9-10,12,14-16,26H2,1H3,(H,27,30)(H,29,31)(H,32,33)/t20-,22-/m0/s1 INCHIAUX=QBOROLZIEVWCLW-UNMCSNQZSA-N PUBMED=AP_198.mzML:scan:3244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304126 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304126 SCANS=16438 50.738079 1282.579956 57.07058 2305.379883 62.046371 1567.160034 65.946129 1818.699951 71.086197 3569.189941 74.275482 1500.930054 78.52446 1744.530029 80.649788 1635.619995 85.101822 4022.050049 89.060211 8013.830078 90.063889 2306.97998 91.054626 2306.219971 93.070457 3311.22998 115.054558 3895.27002 121.064941 10883.480469 122.067963 4358.589844 130.06488 2808.550049 132.081161 8476.360352 132.102081 2246.199951 133.085754 13176.910156 134.090317 2442.310059 137.059479 3515.179932 146.087708 2014.380005 156.496948 1727.599976 159.068054 3726.340088 159.091293 20041.669922 160.075653 229248.875 161.079102 112320.15625 162.255035 1648.410034 165.09111 6401.060059 166.094193 4940.299805 177.101959 23008.939453 178.105194 9552.919922 186.090927 3620.26001 206.154068 1835.449951 207.667969 1826.719971 209.116425 2273.919922 247.206329 3250.27002 248.208267 3769.209961 259.055939 3132.580078 264.129883 1792.459961 292.234863 4406.5 313.139069 2599.439941 314.447754 1987.680054 315.180359 6746.430176 316.182678 11717.099609 371.181519 7135.649902 396.308899 2136.820068 397.291962 6640.709961 413.318817 2342.360107 414.319946 34846.398438 423.336639 7588.72998 441.348724 4266.77002 442.319489 2261.459961 444.515717 1688.910034 459.298767 17007.220703 459.357025 3053.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016304128 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25(2)3)30(35)33-29(26(4)5)31(36)37/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=SEFJAYPXNVHQIB-MFGUWNJPSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304128 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304128 SCANS=16439 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304130 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)32-27(24-25(2)3)30(35)33-29(26(4)5)31(36)37/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=SEFJAYPXNVHQIB-MFGUWNJPSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304130 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304130 SCANS=16440 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304132 PEPMASS=291.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_L-phenylalanine_glycine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(20)17-12(15(21)16-9-13(18)19)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,21)(H,17,20)(H,18,19)/t12-/m0/s1 INCHIAUX=DJTHSTREGJEHKK-LBPRGKRZSA-N PUBMED=AP_198.mzML:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304132 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304132 SCANS=16441 57.204849 1222.849976 57.994659 1273.410034 59.716438 1091.449951 61.717369 1277.530029 75.990852 1325.359985 85.15799 1174.52002 92.547607 1509.290039 118.065308 3420.179932 123.663063 1263.890015 130.065186 12128.379883 132.08078 8374.370117 143.073273 1322.130005 144.044571 2372.719971 144.081055 6720.75 146.06015 22804.820312 159.091675 43629.0 160.0755 3396.209961 161.059952 3191.709961 170.060028 8884.179688 176.071182 1551.719971 186.091537 2118.669922 187.087677 1596.540039 188.070679 49515.570312 205.097244 9899.599609 213.102493 4423.529785 227.118744 2417.840088 236.008423 1429.050049 245.128555 25865.369141 271.426758 1407.390015 273.124603 3801.320068 274.002289 1449.839966 290.088654 1621.920044 291.259094 1347.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016304134 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_198.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304134 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304134 SCANS=16442 52.602459 1159.410034 55.05497 4348.959961 57.07082 17325.890625 63.198891 1507.819946 63.248058 1593.119995 70.065857 12391.629883 71.06916 1974.630005 72.938004 1595.880005 83.086273 9815.790039 92.554298 1852.630005 98.112732 1575.810059 98.984589 9523.860352 101.096458 19614.080078 107.627403 1562.069946 116.070877 25285.599609 117.074287 8669.509766 124.99984 4446.569824 127.532356 1504.930054 143.010254 9780.259766 144.081116 4857.339844 146.692627 1671.619995 171.950104 1513.859985 178.459778 1617.949951 199.072906 49242.070312 199.090469 3093.72998 213.743835 1581.819946 217.457489 1756.599976 296.293732 1861.560059 299.161255 12053.650391 381.319519 14533.330078 388.521545 1639.439941 399.428162 8497.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016304136 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@@H](NC(=O)CC(C)O)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-8(3-4-21-2)11(17)14-9(6-20)12(18)19/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9+/m1/s1 INCHIAUX=IZGRKIQPZCFJNR-ASODMVGOSA-N PUBMED=AP_198.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304136 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304136 SCANS=16443 50.45496 1344.589966 55.31049 1081.530029 57.4454 1127.369995 60.963551 1193.930054 62.41782 1324.280029 71.086212 5367.100098 78.638542 1200.160034 120.011673 3583.409912 120.995857 3665.419922 122.027542 5958.609863 124.112282 2394.51001 141.906616 1310.52002 151.983612 4840.149902 152.140106 1347.77002 153.758224 1413.050049 153.999634 2532.370117 161.962677 1352.040039 203.905518 1437.349976 210.031555 1631.910034 218.065125 2747.280029 218.084625 35207.238281 220.099945 3474.280029 227.11853 3229.52002 241.031235 12122.660156 339.177917 12144.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016304138 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+,29-/m1/s1 INCHIAUX=ZWYCOEOSFZTYGP-IUAQSZDVSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304138 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304138 SCANS=16444 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304140 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_D-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27+,29-/m1/s1 INCHIAUX=ZWYCOEOSFZTYGP-IUAQSZDVSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304140 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304140 SCANS=16445 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304142 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-leucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-25(23-24(2)3)28(33)31-22-19-20-26(31)29(34)35/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,32)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=SFIIAWFBEYXQQA-MRMKNCAQSA-N PUBMED=AP_198.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304142 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304142 SCANS=16446 50.69656 1339.410034 62.55632 1522.439941 72.547447 1588.319946 78.070961 1609.920044 81.070671 3569.51001 84.081619 6689.930176 84.874077 1578.810059 86.097076 53603.511719 90.977669 2819.25 93.070618 3535.02002 95.086304 2504.679932 100.07666 1938.140015 103.123627 8521.669922 105.070633 5493.370117 107.086182 1912.199951 119.086159 4142.569824 131.085815 2778.830078 133.101379 4203.040039 136.938202 1654.790039 145.101624 5032.740234 146.934509 2320.590088 147.117584 3819.26001 155.086212 3265.02002 157.10202 6234.430176 159.117828 3831.090088 161.13295 2688.280029 166.328766 1915.130005 168.138718 7920.180176 169.1017 2126.879883 171.117401 4196.049805 185.132324 3149.429932 185.165802 7385.640137 191.59433 1698.969971 197.132477 2360.889893 199.148453 4758.97998 204.24588 2368.419922 211.148712 3906.300049 213.164185 4976.720215 220.933929 2832.0 223.149368 2482.590088 227.179077 3800.280029 241.195312 4801.390137 243.177017 2478.01001 277.809601 1996.02002 295.871033 2126.120117 319.242371 4515.299805 325.100403 1986.219971 337.253662 6378.75 422.345093 5901.089844 439.368164 58488.898438 457.378784 77901.828125 475.389709 99391.398438 493.396912 9028.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016304144 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m1/s1 INCHIAUX=AUAVPDRQCCQGBZ-OELXBGIFSA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304144 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304144 SCANS=16447 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304146 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)NCC(=O)O)[C@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m1/s1 INCHIAUX=AUAVPDRQCCQGBZ-OELXBGIFSA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304146 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304146 SCANS=16448 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304148 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_198.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304148 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304148 SCANS=16449 52.602459 1159.410034 55.05497 4348.959961 57.07082 17325.890625 63.198891 1507.819946 63.248058 1593.119995 70.065857 12391.629883 71.06916 1974.630005 72.938004 1595.880005 83.086273 9815.790039 92.554298 1852.630005 98.112732 1575.810059 98.984589 9523.860352 101.096458 19614.080078 107.627403 1562.069946 116.070877 25285.599609 117.074287 8669.509766 124.99984 4446.569824 127.532356 1504.930054 143.010254 9780.259766 144.081116 4857.339844 146.692627 1671.619995 171.950104 1513.859985 178.459778 1617.949951 199.072906 49242.070312 199.090469 3093.72998 213.743835 1581.819946 217.457489 1756.599976 296.293732 1861.560059 299.161255 12053.650391 381.319519 14533.330078 388.521545 1639.439941 399.428162 8497.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016304150 PEPMASS=459.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-lysine_L-tryptophan (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H38N4O4/c1-2-3-4-5-6-14-23(30)28-21(13-9-10-15-26)24(31)29-22(25(32)33)16-18-17-27-20-12-8-7-11-19(18)20/h7-8,11-12,17,21-22,27H,2-6,9-10,13-16,26H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t21-,22-/m0/s1 INCHIAUX=WTCRKFTWGZBBMN-VXKWHMMOSA-N PUBMED=AP_198.mzML:scan:3244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304150 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304150 SCANS=16450 50.738079 1282.579956 57.07058 2305.379883 62.046371 1567.160034 65.946129 1818.699951 71.086197 3569.189941 74.275482 1500.930054 78.52446 1744.530029 80.649788 1635.619995 85.101822 4022.050049 89.060211 8013.830078 90.063889 2306.97998 91.054626 2306.219971 93.070457 3311.22998 115.054558 3895.27002 121.064941 10883.480469 122.067963 4358.589844 130.06488 2808.550049 132.081161 8476.360352 132.102081 2246.199951 133.085754 13176.910156 134.090317 2442.310059 137.059479 3515.179932 146.087708 2014.380005 156.496948 1727.599976 159.068054 3726.340088 159.091293 20041.669922 160.075653 229248.875 161.079102 112320.15625 162.255035 1648.410034 165.09111 6401.060059 166.094193 4940.299805 177.101959 23008.939453 178.105194 9552.919922 186.090927 3620.26001 206.154068 1835.449951 207.667969 1826.719971 209.116425 2273.919922 247.206329 3250.27002 248.208267 3769.209961 259.055939 3132.580078 264.129883 1792.459961 292.234863 4406.5 313.139069 2599.439941 314.447754 1987.680054 315.180359 6746.430176 316.182678 11717.099609 371.181519 7135.649902 396.308899 2136.820068 397.291962 6640.709961 413.318817 2342.360107 414.319946 34846.398438 423.336639 7588.72998 441.348724 4266.77002 442.319489 2261.459961 444.515717 1688.910034 459.298767 17007.220703 459.357025 3053.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016304152 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h26-28H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=IQEYOWMJZDJURJ-NSOVKSMOSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304152 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304152 SCANS=16451 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304154 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-leucine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)32-27(25-26(2)3)30(35)33-24-21-22-28(33)31(36)37/h26-28H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=IQEYOWMJZDJURJ-NSOVKSMOSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304154 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304154 SCANS=16452 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304156 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-25-20-19-22-27(32)30(36)34-26-21-23-28(34)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,35)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=SSIYHIYITRHYIE-XODFVHPTSA-N PUBMED=AP_198.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304156 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304156 SCANS=16453 52.431728 1641.25 56.039169 1654.900024 59.509121 1453.209961 60.214439 1433.369995 60.500401 1550.75 61.574471 1516.109985 61.70911 1698.449951 72.081551 26834.939453 84.081253 2651.159912 95.086212 2149.939941 107.086151 3191.179932 109.101662 2079.209961 112.076218 22264.240234 112.112572 6983.700195 129.069611 2125.810059 129.138092 2809.73999 133.101364 2017.23999 140.107056 3015.790039 143.085876 2621.97998 145.101349 4285.890137 147.116409 2388.76001 157.101303 2163.51001 159.116562 2375.909912 211.14859 3372.73999 237.986618 2102.939941 337.253693 4056.590088 372.301117 2519.870117 394.312286 15839.629883 411.33551 5095.959961 412.32132 37487.960938 429.349457 5882.149902 430.332672 34940.199219 447.361633 2986.290039 483.394745 15519.669922 500.419403 5426.22998 501.404297 35097.230469 518.431396 48731.429688 519.417603 6556.120117 536.4422 137931.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016304158 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_198.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304158 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304158 SCANS=16454 52.602459 1159.410034 55.05497 4348.959961 57.07082 17325.890625 63.198891 1507.819946 63.248058 1593.119995 70.065857 12391.629883 71.06916 1974.630005 72.938004 1595.880005 83.086273 9815.790039 92.554298 1852.630005 98.112732 1575.810059 98.984589 9523.860352 101.096458 19614.080078 107.627403 1562.069946 116.070877 25285.599609 117.074287 8669.509766 124.99984 4446.569824 127.532356 1504.930054 143.010254 9780.259766 144.081116 4857.339844 146.692627 1671.619995 171.950104 1513.859985 178.459778 1617.949951 199.072906 49242.070312 199.090469 3093.72998 213.743835 1581.819946 217.457489 1756.599976 296.293732 1861.560059 299.161255 12053.650391 381.319519 14533.330078 388.521545 1639.439941 399.428162 8497.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016304160 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-isoleucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=RYIQFUWFIFVRFQ-YCVJPRETSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304160 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304160 SCANS=16455 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304162 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-isoleucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(31(36)37)26(3)5-2/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=RYIQFUWFIFVRFQ-YCVJPRETSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304162 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304162 SCANS=16456 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304164 PEPMASS=596.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tryptophan_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)38-32(35(41)39-34(28(2)3)36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=DCSOUCAEFCKWHL-UYLJJLBQSA-N PUBMED=AP_198.mzML:scan:2411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304164 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304164 SCANS=16457 52.78067 1957.359985 55.312439 1925.25 56.26733 1892.459961 61.66814 2011.349976 67.055153 1869.22998 69.825233 2032.589966 74.540161 1914.47998 81.070518 4741.080078 85.065559 3299.719971 87.736389 2250.97998 91.054787 3052.100098 93.070236 9162.0 95.086182 4050.629883 100.076157 27602.990234 105.070297 11183.5 107.08577 8233.900391 109.10157 6838.609863 117.069939 8214.400391 119.085487 10657.019531 121.101059 7650.540039 131.08551 8500.040039 132.080933 4323.970215 132.12973 2196.98999 133.101303 15832.830078 135.116684 4403.810059 143.073868 3688.459961 143.08519 7788.75 144.080826 595742.0 145.101044 11509.349609 147.116821 12390.429688 150.353867 3021.25 155.085785 2768.5 157.10112 11494.410156 159.09166 4318.939941 159.11702 10560.129883 161.10733 67290.382812 161.132782 4101.939941 163.111862 5999.149902 169.101791 3743.399902 171.116852 11998.44043 173.132462 11200.330078 175.147507 3629.01001 177.128708 2880.939941 183.116501 3321.949951 185.132431 7413.580078 187.112289 3647.129883 187.148468 4683.720215 189.12767 2223.860107 197.132492 6957.839844 199.148315 17620.130859 201.16394 4667.049805 209.132797 2451.97998 211.1483 3415.300049 213.129333 3380.360107 213.164078 25035.480469 215.179504 2599.280029 223.148529 4066.540039 225.163788 6243.600098 227.179901 17578.490234 229.158661 3841.540039 231.174026 2783.280029 239.179993 7872.799805 241.158356 3182.77002 241.194794 21640.509766 243.149216 55307.570312 243.173508 4321.870117 257.164948 7149.029785 263.179779 3508.439941 269.163727 2672.340088 271.180847 7652.779785 277.196686 3188.959961 283.180969 2749.01001 293.226501 3272.840088 295.241943 8406.820312 309.221588 7697.779785 309.256561 3824.72998 319.241302 21934.089844 323.211395 5396.029785 337.252228 72126.898438 355.263031 7571.939941 403.273499 2326.830078 467.271973 3192.679932 479.34137 2465.310059 480.326721 2939.870117 497.3526 355469.1875 515.363281 97585.601562 533.37439 24046.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016304166 PEPMASS=596.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-tryptophan_L-valine (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)38-32(35(41)39-34(28(2)3)36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,40)(H,39,41)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=DCSOUCAEFCKWHL-UYLJJLBQSA-N PUBMED=AP_198.mzML:scan:2319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304166 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304166 SCANS=16458 56.039391 1711.349976 56.79636 1473.579956 57.397091 1420.839966 62.261551 1702.140015 68.171013 1837.25 81.631767 1979.01001 92.546951 5699.470215 100.076057 5728.069824 107.085693 2547.850098 114.006462 1793.449951 126.830063 1987.939941 144.080856 125262.203125 145.101334 3891.719971 157.101395 3083.969971 159.116608 2427.959961 161.107697 15048.259766 163.451035 2058.070068 177.454727 2055.919922 185.132751 2160.120117 199.148224 5407.830078 213.163727 6749.430176 227.179565 2736.070068 237.164307 2177.469971 241.194397 3047.870117 243.150558 6715.27002 319.242767 3651.850098 337.253235 10773.570312 497.352692 81877.0625 515.363037 21255.369141 533.372925 6558.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016304168 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h13-14,22-23,25-26H,6-12,15-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b14-13-/t25-,26-/m0/s1 INCHIAUX=PYGFNZTYGAXAMI-RQHREDJOSA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304168 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304168 SCANS=16459 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304170 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)29-25(22(2)3)27(32)30-26(23(4)5)28(33)34/h13-14,22-23,25-26H,6-12,15-21H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/b14-13-/t25-,26-/m0/s1 INCHIAUX=PYGFNZTYGAXAMI-RQHREDJOSA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304170 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304170 SCANS=16460 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304172 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=UGNJXLUXOQKEJL-OGARUXHRSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304172 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304172 SCANS=16461 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304173 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=UGNJXLUXOQKEJL-OGARUXHRSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304173 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304173 SCANS=16462 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304175 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28+,29-/m1/s1 INCHIAUX=UGNJXLUXOQKEJL-ZNKHYAJZSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304175 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304175 SCANS=16463 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304177 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_D-isoleucine_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-29(26(5)7-2)30(35)33-28(25(3)4)31(36)37/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28+,29-/m1/s1 INCHIAUX=UGNJXLUXOQKEJL-ZNKHYAJZSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304177 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304177 SCANS=16464 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304179 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-valine_L-proline (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,31)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=HGYZFKYJVONTAL-JYLPGNDYSA-N PUBMED=AP_198.mzML:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304179 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304179 SCANS=16465 72.081581 19301.919922 75.969093 1655.140015 79.833313 1471.160034 89.107674 1603.099976 100.076447 3478.790039 100.155197 1963.22998 105.070557 2009.630005 107.085953 3167.429932 109.10141 1879.939941 119.086113 2560.310059 126.091431 3606.949951 133.101517 3074.01001 145.10144 3263.830078 147.116608 2613.23999 154.122604 5938.359863 157.1008 2312.179932 159.11676 2867.73999 171.14946 1788.530029 173.131851 1899.670044 199.14827 4117.669922 206.334946 1724.5 213.1633 2757.320068 293.226257 1863.459961 293.469116 1834.290039 311.280548 1971.26001 319.24115 3143.560059 337.251678 4186.509766 370.952972 2013.26001 408.325928 14638.860352 416.445801 1691.26001 425.352539 31314.769531 426.335999 6582.22998 441.990723 1968.609985 443.363068 45169.039062 444.346008 5574.470215 461.373688 55147.121094 479.379578 2589.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016304181 PEPMASS=479.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-valine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h11-12,23-24,26H,4-10,13-22H2,1-3H3,(H,29,32)(H,33,34)/b12-11-/t24-,26-/m0/s1 INCHIAUX=NNOQPSRRXPOFDD-JYLPGNDYSA-N PUBMED=AP_198.mzML:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304181 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304181 SCANS=16466 72.081581 19301.919922 75.969093 1655.140015 79.833313 1471.160034 89.107674 1603.099976 100.076447 3478.790039 100.155197 1963.22998 105.070557 2009.630005 107.085953 3167.429932 109.10141 1879.939941 119.086113 2560.310059 126.091431 3606.949951 133.101517 3074.01001 145.10144 3263.830078 147.116608 2613.23999 154.122604 5938.359863 157.1008 2312.179932 159.11676 2867.73999 171.14946 1788.530029 173.131851 1899.670044 199.14827 4117.669922 206.334946 1724.5 213.1633 2757.320068 293.226257 1863.459961 293.469116 1834.290039 311.280548 1971.26001 319.24115 3143.560059 337.251678 4186.509766 370.952972 2013.26001 408.325928 14638.860352 416.445801 1691.26001 425.352539 31314.769531 426.335999 6582.22998 441.990723 1968.609985 443.363068 45169.039062 444.346008 5574.470215 461.373688 55147.121094 479.379578 2589.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016304183 PEPMASS=459.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=octanoic-acid_L-tryptophan_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C25H38N4O4/c1-2-3-4-5-6-14-23(30)28-22(16-18-17-27-20-12-8-7-11-19(18)20)24(31)29-21(25(32)33)13-9-10-15-26/h7-8,11-12,17,21-22,27H,2-6,9-10,13-16,26H2,1H3,(H,28,30)(H,29,31)(H,32,33)/t21-,22-/m0/s1 INCHIAUX=VOVIIVZVZXMLRW-VXKWHMMOSA-N PUBMED=AP_198.mzML:scan:3244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304183 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304183 SCANS=16467 50.738079 1282.579956 57.07058 2305.379883 62.046371 1567.160034 65.946129 1818.699951 71.086197 3569.189941 74.275482 1500.930054 78.52446 1744.530029 80.649788 1635.619995 85.101822 4022.050049 89.060211 8013.830078 90.063889 2306.97998 91.054626 2306.219971 93.070457 3311.22998 115.054558 3895.27002 121.064941 10883.480469 122.067963 4358.589844 130.06488 2808.550049 132.081161 8476.360352 132.102081 2246.199951 133.085754 13176.910156 134.090317 2442.310059 137.059479 3515.179932 146.087708 2014.380005 156.496948 1727.599976 159.068054 3726.340088 159.091293 20041.669922 160.075653 229248.875 161.079102 112320.15625 162.255035 1648.410034 165.09111 6401.060059 166.094193 4940.299805 177.101959 23008.939453 178.105194 9552.919922 186.090927 3620.26001 206.154068 1835.449951 207.667969 1826.719971 209.116425 2273.919922 247.206329 3250.27002 248.208267 3769.209961 259.055939 3132.580078 264.129883 1792.459961 292.234863 4406.5 313.139069 2599.439941 314.447754 1987.680054 315.180359 6746.430176 316.182678 11717.099609 371.181519 7135.649902 396.308899 2136.820068 397.291962 6640.709961 413.318817 2342.360107 414.319946 34846.398438 423.336639 7588.72998 441.348724 4266.77002 442.319489 2261.459961 444.515717 1688.910034 459.298767 17007.220703 459.357025 3053.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016304185 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)34-26-21-23-28(34)30(36)33-25-20-19-22-27(32)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,36)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=NKOVCOLMWNJEQE-XODFVHPTSA-N PUBMED=AP_198.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304185 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304185 SCANS=16468 52.431728 1641.25 56.039169 1654.900024 59.509121 1453.209961 60.214439 1433.369995 60.500401 1550.75 61.574471 1516.109985 61.70911 1698.449951 72.081551 26834.939453 84.081253 2651.159912 95.086212 2149.939941 107.086151 3191.179932 109.101662 2079.209961 112.076218 22264.240234 112.112572 6983.700195 129.069611 2125.810059 129.138092 2809.73999 133.101364 2017.23999 140.107056 3015.790039 143.085876 2621.97998 145.101349 4285.890137 147.116409 2388.76001 157.101303 2163.51001 159.116562 2375.909912 211.14859 3372.73999 237.986618 2102.939941 337.253693 4056.590088 372.301117 2519.870117 394.312286 15839.629883 411.33551 5095.959961 412.32132 37487.960938 429.349457 5882.149902 430.332672 34940.199219 447.361633 2986.290039 483.394745 15519.669922 500.419403 5426.22998 501.404297 35097.230469 518.431396 48731.429688 519.417603 6556.120117 536.4422 137931.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016304187 PEPMASS=521.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-histidine_L-valine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)32-25(20-24-21-30-22-31-24)28(35)33-27(23(2)3)29(36)37/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=NJCQVGLWOIQQSE-BDYUSTAISA-N PUBMED=AP_198.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304187 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304187 SCANS=16469 52.30125 1537.560059 52.753891 1754.900024 54.528881 1597.599976 63.50716 1691.859985 70.065468 1645.209961 72.081482 8581.120117 79.811363 2014.790039 93.070671 2202.530029 95.085747 2814.01001 97.076393 3775.800049 100.076218 2340.810059 105.070084 2094.48999 107.085709 3046.189941 114.102814 18496.960938 114.933968 2203.939941 115.08683 3293.080078 121.10144 2432.75 131.084946 2088.709961 133.101105 2428.379883 136.484482 1935.109985 143.085648 1966.550049 145.101685 4021.080078 147.116806 2745.25 154.122437 5612.850098 157.102127 2627.949951 158.184998 2168.350098 159.116974 4906.180176 185.132614 3165.540039 196.145218 2870.939941 199.148331 5857.109863 213.164001 3537.47998 241.194168 2764.780029 243.514099 1987.579956 278.605194 1978.310059 319.241638 2818.689941 329.850098 1872.689941 337.252686 3787.699951 407.340973 3061.399902 408.325989 3885.550049 443.364868 2397.110107 450.348663 8249.129883 468.36026 4188.970215 485.387665 5436.560059 503.395905 42873.960938 521.406128 195025.578125 526.719543 2167.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016304189 PEPMASS=291.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=methacrylic-acid_glycine_L-phenylalanine (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-10(2)14(19)16-9-13(18)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,16,19)(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=BXKNAXPTGOHKJJ-LBPRGKRZSA-N PUBMED=AP_198.mzML:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304189 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304189 SCANS=16470 57.204849 1222.849976 57.994659 1273.410034 59.716438 1091.449951 61.717369 1277.530029 75.990852 1325.359985 85.15799 1174.52002 92.547607 1509.290039 118.065308 3420.179932 123.663063 1263.890015 130.065186 12128.379883 132.08078 8374.370117 143.073273 1322.130005 144.044571 2372.719971 144.081055 6720.75 146.06015 22804.820312 159.091675 43629.0 160.0755 3396.209961 161.059952 3191.709961 170.060028 8884.179688 176.071182 1551.719971 186.091537 2118.669922 187.087677 1596.540039 188.070679 49515.570312 205.097244 9899.599609 213.102493 4423.529785 227.118744 2417.840088 236.008423 1429.050049 245.128555 25865.369141 271.426758 1407.390015 273.124603 3801.320068 274.002289 1449.839966 290.088654 1621.920044 291.259094 1347.410034 END IONS BEGIN IONS TITLE=CCMSLIB00016304191 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-hydroxybutanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC(C)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-7(15)5-10(16)13-9(6-20)11(17)14-8(12(18)19)3-4-21-2/h7-9,15,20H,3-6H2,1-2H3,(H,13,16)(H,14,17)(H,18,19)/t7?,8-,9-/m0/s1 INCHIAUX=JBSLQPXANUYKLO-NPPUSCPJSA-N PUBMED=AP_198.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304191 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304191 SCANS=16471 50.45496 1344.589966 55.31049 1081.530029 57.4454 1127.369995 60.963551 1193.930054 62.41782 1324.280029 71.086212 5367.100098 78.638542 1200.160034 120.011673 3583.409912 120.995857 3665.419922 122.027542 5958.609863 124.112282 2394.51001 141.906616 1310.52002 151.983612 4840.149902 152.140106 1347.77002 153.758224 1413.050049 153.999634 2532.370117 161.962677 1352.040039 203.905518 1437.349976 210.031555 1631.910034 218.065125 2747.280029 218.084625 35207.238281 220.099945 3474.280029 227.11853 3229.52002 241.031235 12122.660156 339.177917 12144.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016304193 PEPMASS=521.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-histidine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C29H52N4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)32-24(2)28(35)33-26(29(36)37)21-25-22-30-23-31-25/h22-24,26H,3-21H2,1-2H3,(H,30,31)(H,32,34)(H,33,35)(H,36,37)/t24-,26-/m0/s1 INCHIAUX=PHMUKLBFJJCFLM-AHWVRZQESA-N PUBMED=AP_198.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304193 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304193 SCANS=16472 52.30125 1537.560059 52.753891 1754.900024 54.528881 1597.599976 63.50716 1691.859985 70.065468 1645.209961 72.081482 8581.120117 79.811363 2014.790039 93.070671 2202.530029 95.085747 2814.01001 97.076393 3775.800049 100.076218 2340.810059 105.070084 2094.48999 107.085709 3046.189941 114.102814 18496.960938 114.933968 2203.939941 115.08683 3293.080078 121.10144 2432.75 131.084946 2088.709961 133.101105 2428.379883 136.484482 1935.109985 143.085648 1966.550049 145.101685 4021.080078 147.116806 2745.25 154.122437 5612.850098 157.102127 2627.949951 158.184998 2168.350098 159.116974 4906.180176 185.132614 3165.540039 196.145218 2870.939941 199.148331 5857.109863 213.164001 3537.47998 241.194168 2764.780029 243.514099 1987.579956 278.605194 1978.310059 319.241638 2818.689941 329.850098 1872.689941 337.252686 3787.699951 407.340973 3061.399902 408.325989 3885.550049 443.364868 2397.110107 450.348663 8249.129883 468.36026 4188.970215 485.387665 5436.560059 503.395905 42873.960938 521.406128 195025.578125 526.719543 2167.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016304195 PEPMASS=521.408 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-histidine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(C)C INCHI=InChI=1S/C29H52N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(34)33-27(23(2)3)28(35)32-25(29(36)37)20-24-21-30-22-31-24/h21-23,25,27H,4-20H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)(H,36,37)/t25-,27-/m0/s1 INCHIAUX=DLFCLZDYRDLXJS-BDYUSTAISA-N PUBMED=AP_198.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304195 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304195 SCANS=16473 52.30125 1537.560059 52.753891 1754.900024 54.528881 1597.599976 63.50716 1691.859985 70.065468 1645.209961 72.081482 8581.120117 79.811363 2014.790039 93.070671 2202.530029 95.085747 2814.01001 97.076393 3775.800049 100.076218 2340.810059 105.070084 2094.48999 107.085709 3046.189941 114.102814 18496.960938 114.933968 2203.939941 115.08683 3293.080078 121.10144 2432.75 131.084946 2088.709961 133.101105 2428.379883 136.484482 1935.109985 143.085648 1966.550049 145.101685 4021.080078 147.116806 2745.25 154.122437 5612.850098 157.102127 2627.949951 158.184998 2168.350098 159.116974 4906.180176 185.132614 3165.540039 196.145218 2870.939941 199.148331 5857.109863 213.164001 3537.47998 241.194168 2764.780029 243.514099 1987.579956 278.605194 1978.310059 319.241638 2818.689941 329.850098 1872.689941 337.252686 3787.699951 407.340973 3061.399902 408.325989 3885.550049 443.364868 2397.110107 450.348663 8249.129883 468.36026 4188.970215 485.387665 5436.560059 503.395905 42873.960938 521.406128 195025.578125 526.719543 2167.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016304197 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-leucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-23-27(32)30-25(28(33)34)22-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b12-11-/t25-/m0/s1 INCHIAUX=BQENGNQWNZSCJE-MQCQLYSJSA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304197 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304197 SCANS=16474 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304199 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_glycine_L-leucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-23-27(32)30-25(28(33)34)22-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b12-11-/t25-/m0/s1 INCHIAUX=BQENGNQWNZSCJE-MQCQLYSJSA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304199 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304199 SCANS=16475 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304201 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-leucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(4)5)30(35)32-27(31(36)37)24-25(2)3/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=PGONSRIERDGYRM-MFGUWNJPSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304201 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304201 SCANS=16476 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304203 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-leucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33-29(26(4)5)30(35)32-27(31(36)37)24-25(2)3/h13-14,25-27,29H,6-12,15-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/b14-13-/t27-,29-/m0/s1 INCHIAUX=PGONSRIERDGYRM-MFGUWNJPSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304203 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304203 SCANS=16477 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304205 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=ZJLUJCBIUVPXKW-IUCAKERBSA-N PUBMED=AP_198.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304205 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304205 SCANS=16478 50.45496 1344.589966 55.31049 1081.530029 57.4454 1127.369995 60.963551 1193.930054 62.41782 1324.280029 71.086212 5367.100098 78.638542 1200.160034 120.011673 3583.409912 120.995857 3665.419922 122.027542 5958.609863 124.112282 2394.51001 141.906616 1310.52002 151.983612 4840.149902 152.140106 1347.77002 153.758224 1413.050049 153.999634 2532.370117 161.962677 1352.040039 203.905518 1437.349976 210.031555 1631.910034 218.065125 2747.280029 218.084625 35207.238281 220.099945 3474.280029 227.11853 3229.52002 241.031235 12122.660156 339.177917 12144.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016304207 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(2)3)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=WFXCPULRTRVFSX-YTMVLYRLSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304207 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304207 SCANS=16479 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304209 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(2)3)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=WFXCPULRTRVFSX-YTMVLYRLSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304209 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304209 SCANS=16480 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304211 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-lysine_L-proline (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)33-27(22-19-20-25-32)30(36)34-26-21-23-28(34)31(37)38/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,35)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=VKGROMFMLFXGEJ-XODFVHPTSA-N PUBMED=AP_198.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304211 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304211 SCANS=16481 52.431728 1641.25 56.039169 1654.900024 59.509121 1453.209961 60.214439 1433.369995 60.500401 1550.75 61.574471 1516.109985 61.70911 1698.449951 72.081551 26834.939453 84.081253 2651.159912 95.086212 2149.939941 107.086151 3191.179932 109.101662 2079.209961 112.076218 22264.240234 112.112572 6983.700195 129.069611 2125.810059 129.138092 2809.73999 133.101364 2017.23999 140.107056 3015.790039 143.085876 2621.97998 145.101349 4285.890137 147.116409 2388.76001 157.101303 2163.51001 159.116562 2375.909912 211.14859 3372.73999 237.986618 2102.939941 337.253693 4056.590088 372.301117 2519.870117 394.312286 15839.629883 411.33551 5095.959961 412.32132 37487.960938 429.349457 5882.149902 430.332672 34940.199219 447.361633 2986.290039 483.394745 15519.669922 500.419403 5426.22998 501.404297 35097.230469 518.431396 48731.429688 519.417603 6556.120117 536.4422 137931.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016304213 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_D-isoleucine_L-proline (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](C)CC INCHI=InChI=1S/C29H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(32)30-27(24(3)5-2)28(33)31-23-20-21-25(31)29(34)35/h12-13,24-25,27H,4-11,14-23H2,1-3H3,(H,30,32)(H,34,35)/b13-12-/t24-,25+,27-/m1/s1 INCHIAUX=GHJAVEOAJPIQCK-OWUIDRKTSA-N PUBMED=AP_198.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304213 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304213 SCANS=16482 50.69656 1339.410034 62.55632 1522.439941 72.547447 1588.319946 78.070961 1609.920044 81.070671 3569.51001 84.081619 6689.930176 84.874077 1578.810059 86.097076 53603.511719 90.977669 2819.25 93.070618 3535.02002 95.086304 2504.679932 100.07666 1938.140015 103.123627 8521.669922 105.070633 5493.370117 107.086182 1912.199951 119.086159 4142.569824 131.085815 2778.830078 133.101379 4203.040039 136.938202 1654.790039 145.101624 5032.740234 146.934509 2320.590088 147.117584 3819.26001 155.086212 3265.02002 157.10202 6234.430176 159.117828 3831.090088 161.13295 2688.280029 166.328766 1915.130005 168.138718 7920.180176 169.1017 2126.879883 171.117401 4196.049805 185.132324 3149.429932 185.165802 7385.640137 191.59433 1698.969971 197.132477 2360.889893 199.148453 4758.97998 204.24588 2368.419922 211.148712 3906.300049 213.164185 4976.720215 220.933929 2832.0 223.149368 2482.590088 227.179077 3800.280029 241.195312 4801.390137 243.177017 2478.01001 277.809601 1996.02002 295.871033 2126.120117 319.242371 4515.299805 325.100403 1986.219971 337.253662 6378.75 422.345093 5901.089844 439.368164 58488.898438 457.378784 77901.828125 475.389709 99391.398438 493.396912 9028.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016304215 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-isoleucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-28(25(3)4)30(35)33-29(31(36)37)26(5)7-2/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=ZVNOOXRWYTYAIZ-OGARUXHRSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304215 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304215 SCANS=16483 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304217 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-isoleucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(34)32-28(25(3)4)30(35)33-29(31(36)37)26(5)7-2/h14-15,25-26,28-29H,6-13,16-24H2,1-5H3,(H,32,34)(H,33,35)(H,36,37)/b15-14-/t26-,28-,29-/m0/s1 INCHIAUX=ZVNOOXRWYTYAIZ-OGARUXHRSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304217 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304217 SCANS=16484 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304219 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-leucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h26-28H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=BBJYUSSXAOEDOQ-NSOVKSMOSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304219 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304219 SCANS=16485 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304221 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-leucine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29(34)33-24-21-22-28(33)30(35)32-27(31(36)37)25-26(2)3/h26-28H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,28-/m0/s1 INCHIAUX=BBJYUSSXAOEDOQ-NSOVKSMOSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304221 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304221 SCANS=16486 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304223 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m0/s1 INCHIAUX=AUAVPDRQCCQGBZ-UFZATIKXSA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304223 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304223 SCANS=16487 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304225 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-isoleucine_glycine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC INCHI=InChI=1S/C28H52N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(31)30-27(24(3)5-2)28(34)29-23-26(32)33/h12-13,24,27H,4-11,14-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b13-12-/t24-,27-/m0/s1 INCHIAUX=AUAVPDRQCCQGBZ-UFZATIKXSA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304225 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304225 SCANS=16488 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304227 PEPMASS=493.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=oleic-acid_L-proline_L-leucine (known isomers: 4; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C29H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)31-22-19-20-26(31)28(33)30-25(29(34)35)23-24(2)3/h11-12,24-26H,4-10,13-23H2,1-3H3,(H,30,33)(H,34,35)/b12-11-/t25-,26-/m0/s1 INCHIAUX=RBEWSPQDXPDFPR-MRMKNCAQSA-N PUBMED=AP_198.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304227 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304227 SCANS=16489 50.69656 1339.410034 62.55632 1522.439941 72.547447 1588.319946 78.070961 1609.920044 81.070671 3569.51001 84.081619 6689.930176 84.874077 1578.810059 86.097076 53603.511719 90.977669 2819.25 93.070618 3535.02002 95.086304 2504.679932 100.07666 1938.140015 103.123627 8521.669922 105.070633 5493.370117 107.086182 1912.199951 119.086159 4142.569824 131.085815 2778.830078 133.101379 4203.040039 136.938202 1654.790039 145.101624 5032.740234 146.934509 2320.590088 147.117584 3819.26001 155.086212 3265.02002 157.10202 6234.430176 159.117828 3831.090088 161.13295 2688.280029 166.328766 1915.130005 168.138718 7920.180176 169.1017 2126.879883 171.117401 4196.049805 185.132324 3149.429932 185.165802 7385.640137 191.59433 1698.969971 197.132477 2360.889893 199.148453 4758.97998 204.24588 2368.419922 211.148712 3906.300049 213.164185 4976.720215 220.933929 2832.0 223.149368 2482.590088 227.179077 3800.280029 241.195312 4801.390137 243.177017 2478.01001 277.809601 1996.02002 295.871033 2126.120117 319.242371 4515.299805 325.100403 1986.219971 337.253662 6378.75 422.345093 5901.089844 439.368164 58488.898438 457.378784 77901.828125 475.389709 99391.398438 493.396912 9028.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016304229 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_L-cysteine_L-methionine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-9(7-20)11(16)14-8(12(17)18)4-6-21-2/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9-/m0/s1 INCHIAUX=QMPZNMROQHJCAH-IUCAKERBSA-N PUBMED=AP_198.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304229 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304229 SCANS=16490 50.45496 1344.589966 55.31049 1081.530029 57.4454 1127.369995 60.963551 1193.930054 62.41782 1324.280029 71.086212 5367.100098 78.638542 1200.160034 120.011673 3583.409912 120.995857 3665.419922 122.027542 5958.609863 124.112282 2394.51001 141.906616 1310.52002 151.983612 4840.149902 152.140106 1347.77002 153.758224 1413.050049 153.999634 2532.370117 161.962677 1352.040039 203.905518 1437.349976 210.031555 1631.910034 218.065125 2747.280029 218.084625 35207.238281 220.099945 3474.280029 227.11853 3229.52002 241.031235 12122.660156 339.177917 12144.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016304231 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,31)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=OMNYUZHMDZLMRL-AHWVRZQESA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304231 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304231 SCANS=16491 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304233 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-valine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)29-26(23(2)3)27(32)30-22-19-20-24(30)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,31)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=OMNYUZHMDZLMRL-AHWVRZQESA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304233 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304233 SCANS=16492 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304235 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_198.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304235 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304235 SCANS=16493 52.602459 1159.410034 55.05497 4348.959961 57.07082 17325.890625 63.198891 1507.819946 63.248058 1593.119995 70.065857 12391.629883 71.06916 1974.630005 72.938004 1595.880005 83.086273 9815.790039 92.554298 1852.630005 98.112732 1575.810059 98.984589 9523.860352 101.096458 19614.080078 107.627403 1562.069946 116.070877 25285.599609 117.074287 8669.509766 124.99984 4446.569824 127.532356 1504.930054 143.010254 9780.259766 144.081116 4857.339844 146.692627 1671.619995 171.950104 1513.859985 178.459778 1617.949951 199.072906 49242.070312 199.090469 3093.72998 213.743835 1581.819946 217.457489 1756.599976 296.293732 1861.560059 299.161255 12053.650391 381.319519 14533.330078 388.521545 1639.439941 399.428162 8497.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016304237 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_198.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304237 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304237 SCANS=16494 52.602459 1159.410034 55.05497 4348.959961 57.07082 17325.890625 63.198891 1507.819946 63.248058 1593.119995 70.065857 12391.629883 71.06916 1974.630005 72.938004 1595.880005 83.086273 9815.790039 92.554298 1852.630005 98.112732 1575.810059 98.984589 9523.860352 101.096458 19614.080078 107.627403 1562.069946 116.070877 25285.599609 117.074287 8669.509766 124.99984 4446.569824 127.532356 1504.930054 143.010254 9780.259766 144.081116 4857.339844 146.692627 1671.619995 171.950104 1513.859985 178.459778 1617.949951 199.072906 49242.070312 199.090469 3093.72998 213.743835 1581.819946 217.457489 1756.599976 296.293732 1861.560059 299.161255 12053.650391 381.319519 14533.330078 388.521545 1639.439941 399.428162 8497.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016304239 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_198.mzML:scan:3212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304239 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304239 SCANS=16495 52.602459 1159.410034 55.05497 4348.959961 57.07082 17325.890625 63.198891 1507.819946 63.248058 1593.119995 70.065857 12391.629883 71.06916 1974.630005 72.938004 1595.880005 83.086273 9815.790039 92.554298 1852.630005 98.112732 1575.810059 98.984589 9523.860352 101.096458 19614.080078 107.627403 1562.069946 116.070877 25285.599609 117.074287 8669.509766 124.99984 4446.569824 127.532356 1504.930054 143.010254 9780.259766 144.081116 4857.339844 146.692627 1671.619995 171.950104 1513.859985 178.459778 1617.949951 199.072906 49242.070312 199.090469 3093.72998 213.743835 1581.819946 217.457489 1756.599976 296.293732 1861.560059 299.161255 12053.650391 381.319519 14533.330078 388.521545 1639.439941 399.428162 8497.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016304241 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304241 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304241 SCANS=16496 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304243 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-alanine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)29-24(2)27(32)30-23-20-21-25(30)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,31)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=VVQBTAXXUQVEMY-DQEYMECFSA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304243 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304243 SCANS=16497 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304245 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_glycine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-25(22-24(2)3)28(34)29-23-27(32)33/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b12-11-/t25-/m0/s1 INCHIAUX=TXJPJQSUVJQPKD-MQCQLYSJSA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304245 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304245 SCANS=16498 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304247 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-leucine_glycine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)30-25(22-24(2)3)28(34)29-23-27(32)33/h11-12,24-25H,4-10,13-23H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/b12-11-/t25-/m0/s1 INCHIAUX=TXJPJQSUVJQPKD-MQCQLYSJSA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304247 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304247 SCANS=16499 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304249 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=ISQIMEBZHYMPHN-AHWVRZQESA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304249 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304249 SCANS=16500 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304251 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=stearic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C28H52N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(31)30-22-19-20-24(30)27(32)29-26(23(2)3)28(33)34/h23-24,26H,4-22H2,1-3H3,(H,29,32)(H,33,34)/t24-,26-/m0/s1 INCHIAUX=ISQIMEBZHYMPHN-AHWVRZQESA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304251 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304251 SCANS=16501 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304253 PEPMASS=536.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-proline_L-lysine (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C31H57N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29(35)34-26-21-23-28(34)30(36)33-27(31(37)38)22-19-20-25-32/h9-10,27-28H,2-8,11-26,32H2,1H3,(H,33,36)(H,37,38)/b10-9-/t27-,28-/m0/s1 INCHIAUX=NQWPEAPTYSVJNH-XODFVHPTSA-N PUBMED=AP_198.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304253 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304253 SCANS=16502 52.431728 1641.25 56.039169 1654.900024 59.509121 1453.209961 60.214439 1433.369995 60.500401 1550.75 61.574471 1516.109985 61.70911 1698.449951 72.081551 26834.939453 84.081253 2651.159912 95.086212 2149.939941 107.086151 3191.179932 109.101662 2079.209961 112.076218 22264.240234 112.112572 6983.700195 129.069611 2125.810059 129.138092 2809.73999 133.101364 2017.23999 140.107056 3015.790039 143.085876 2621.97998 145.101349 4285.890137 147.116409 2388.76001 157.101303 2163.51001 159.116562 2375.909912 211.14859 3372.73999 237.986618 2102.939941 337.253693 4056.590088 372.301117 2519.870117 394.312286 15839.629883 411.33551 5095.959961 412.32132 37487.960938 429.349457 5882.149902 430.332672 34940.199219 447.361633 2986.290039 483.394745 15519.669922 500.419403 5426.22998 501.404297 35097.230469 518.431396 48731.429688 519.417603 6556.120117 536.4422 137931.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016304255 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(26(2)3)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=JNARJUKTHUMGLM-YTMVLYRLSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304255 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304255 SCANS=16503 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304257 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=henicosanoic-acid_L-proline_L-valine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C31H58N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)33-25-22-23-27(33)30(35)32-29(26(2)3)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,35)(H,36,37)/t27-,29-/m0/s1 INCHIAUX=JNARJUKTHUMGLM-YTMVLYRLSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304257 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304257 SCANS=16504 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304259 PEPMASS=339.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=3-methoxypropanoic-acid_D-methionine_L-cysteine (known isomers: 5; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=COCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O5S2/c1-19-5-3-10(15)13-8(4-6-21-2)11(16)14-9(7-20)12(17)18/h8-9,20H,3-7H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)/t8-,9+/m1/s1 INCHIAUX=ZJLUJCBIUVPXKW-BDAKNGLRSA-N PUBMED=AP_198.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304259 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304259 SCANS=16505 50.45496 1344.589966 55.31049 1081.530029 57.4454 1127.369995 60.963551 1193.930054 62.41782 1324.280029 71.086212 5367.100098 78.638542 1200.160034 120.011673 3583.409912 120.995857 3665.419922 122.027542 5958.609863 124.112282 2394.51001 141.906616 1310.52002 151.983612 4840.149902 152.140106 1347.77002 153.758224 1413.050049 153.999634 2532.370117 161.962677 1352.040039 203.905518 1437.349976 210.031555 1631.910034 218.065125 2747.280029 218.084625 35207.238281 220.099945 3474.280029 227.11853 3229.52002 241.031235 12122.660156 339.177917 12144.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016304261 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=AP_198.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304261 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304261 SCANS=16506 71.086311 10994.69043 88.112823 31560.419922 91.055107 2411.800049 93.070518 2992.580078 95.085938 4668.47998 105.070518 8563.419922 107.085854 6402.970215 109.101387 3022.48999 119.08567 8172.930176 121.101463 7060.589844 123.117508 2051.0 125.095306 2046.699951 126.128868 1834.069946 131.085526 6362.919922 133.101242 8075.560059 135.116409 3176.620117 142.122849 2454.679932 143.086182 4119.52002 145.101074 11992.110352 147.116806 7177.660156 157.101227 9131.69043 159.117203 8678.080078 161.133224 2886.649902 163.112381 3641.129883 170.153915 76414.523438 171.116882 8115.430176 173.13298 5070.120117 175.147934 2431.129883 184.170593 9531.139648 185.132477 5407.120117 187.11261 2352.639893 187.148331 4443.620117 196.169815 2356.429932 198.186096 9962.629883 199.148254 17595.310547 210.184265 2771.810059 212.199982 2265.560059 213.163803 14327.990234 224.201477 5000.359863 225.164413 3465.090088 227.179367 13557.450195 241.159973 2802.23999 241.194672 14476.05957 243.174789 2270.360107 245.525558 2030.469971 295.208496 3779.530029 295.243042 5606.350098 309.218262 1943.959961 319.242859 6309.100098 330.278839 2656.300049 337.25235 28819.910156 424.357208 157789.765625 442.368378 33686.300781 460.378998 5880.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016304264 PEPMASS=523.448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-isoleucine_L-proline (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C31H58N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(34)32-29(26(3)5-2)30(35)33-25-22-23-27(33)31(36)37/h26-27,29H,4-25H2,1-3H3,(H,32,34)(H,36,37)/t26-,27-,29-/m0/s1 INCHIAUX=ZWYCOEOSFZTYGP-YCVJPRETSA-N PUBMED=AP_198.mzML:scan:2309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304264 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304264 SCANS=16507 52.127491 1431.719971 55.004379 1391.160034 71.086502 7594.569824 71.321503 1646.51001 86.097618 2379.030029 88.112587 19396.779297 93.070351 2949.649902 100.337173 1740.359985 105.070679 5347.540039 109.101723 2544.649902 117.069778 1770.050049 119.085793 2733.73999 120.121964 1727.550049 121.101593 2944.800049 131.085785 4086.97998 133.101395 4043.679932 143.085968 6645.149902 145.101746 6567.919922 147.117371 5384.370117 157.101959 5971.25 159.117569 7624.390137 161.000168 1711.839966 170.153992 41323.320312 171.117722 3888.290039 173.133057 4334.77002 184.170074 5458.910156 185.132919 5747.430176 198.186111 2499.139893 199.148056 19327.150391 213.163589 11622.05957 224.201004 2254.389893 227.179779 6240.529785 241.195557 6906.220215 295.243622 4185.27002 319.242523 4238.450195 337.25174 15602.580078 359.27298 1951.430054 368.037201 2209.679932 424.357239 107193.601562 442.367981 23554.570312 460.379364 6171.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016304265 PEPMASS=596.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tryptophan (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)39-34(28(2)3)35(41)38-32(36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,41)(H,39,40)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=BSBYHEXCCOVDIS-UYLJJLBQSA-N PUBMED=AP_198.mzML:scan:2411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304265 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304265 SCANS=16508 52.78067 1957.359985 55.312439 1925.25 56.26733 1892.459961 61.66814 2011.349976 67.055153 1869.22998 69.825233 2032.589966 74.540161 1914.47998 81.070518 4741.080078 85.065559 3299.719971 87.736389 2250.97998 91.054787 3052.100098 93.070236 9162.0 95.086182 4050.629883 100.076157 27602.990234 105.070297 11183.5 107.08577 8233.900391 109.10157 6838.609863 117.069939 8214.400391 119.085487 10657.019531 121.101059 7650.540039 131.08551 8500.040039 132.080933 4323.970215 132.12973 2196.98999 133.101303 15832.830078 135.116684 4403.810059 143.073868 3688.459961 143.08519 7788.75 144.080826 595742.0 145.101044 11509.349609 147.116821 12390.429688 150.353867 3021.25 155.085785 2768.5 157.10112 11494.410156 159.09166 4318.939941 159.11702 10560.129883 161.10733 67290.382812 161.132782 4101.939941 163.111862 5999.149902 169.101791 3743.399902 171.116852 11998.44043 173.132462 11200.330078 175.147507 3629.01001 177.128708 2880.939941 183.116501 3321.949951 185.132431 7413.580078 187.112289 3647.129883 187.148468 4683.720215 189.12767 2223.860107 197.132492 6957.839844 199.148315 17620.130859 201.16394 4667.049805 209.132797 2451.97998 211.1483 3415.300049 213.129333 3380.360107 213.164078 25035.480469 215.179504 2599.280029 223.148529 4066.540039 225.163788 6243.600098 227.179901 17578.490234 229.158661 3841.540039 231.174026 2783.280029 239.179993 7872.799805 241.158356 3182.77002 241.194794 21640.509766 243.149216 55307.570312 243.173508 4321.870117 257.164948 7149.029785 263.179779 3508.439941 269.163727 2672.340088 271.180847 7652.779785 277.196686 3188.959961 283.180969 2749.01001 293.226501 3272.840088 295.241943 8406.820312 309.221588 7697.779785 309.256561 3824.72998 319.241302 21934.089844 323.211395 5396.029785 337.252228 72126.898438 355.263031 7571.939941 403.273499 2326.830078 467.271973 3192.679932 479.34137 2465.310059 480.326721 2939.870117 497.3526 355469.1875 515.363281 97585.601562 533.37439 24046.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016304267 PEPMASS=596.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=(Z)-icos-11-enoic-acid_L-valine_L-tryptophan (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C INCHI=InChI=1S/C36H57N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-33(40)39-34(28(2)3)35(41)38-32(36(42)43)26-29-27-37-31-24-22-21-23-30(29)31/h11-12,21-24,27-28,32,34,37H,4-10,13-20,25-26H2,1-3H3,(H,38,41)(H,39,40)(H,42,43)/b12-11-/t32-,34-/m0/s1 INCHIAUX=BSBYHEXCCOVDIS-UYLJJLBQSA-N PUBMED=AP_198.mzML:scan:2319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304267 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304267 SCANS=16509 56.039391 1711.349976 56.79636 1473.579956 57.397091 1420.839966 62.261551 1702.140015 68.171013 1837.25 81.631767 1979.01001 92.546951 5699.470215 100.076057 5728.069824 107.085693 2547.850098 114.006462 1793.449951 126.830063 1987.939941 144.080856 125262.203125 145.101334 3891.719971 157.101395 3083.969971 159.116608 2427.959961 161.107697 15048.259766 163.451035 2058.070068 177.454727 2055.919922 185.132751 2160.120117 199.148224 5407.830078 213.163727 6749.430176 227.179565 2736.070068 237.164307 2177.469971 241.194397 3047.870117 243.150558 6715.27002 319.242767 3651.850098 337.253235 10773.570312 497.352692 81877.0625 515.363037 21255.369141 533.372925 6558.77002 END IONS BEGIN IONS TITLE=CCMSLIB00016304269 PEPMASS=481.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_198.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304269 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304269 SCANS=16510 53.98317 1550.930054 70.818153 1480.73999 72.045174 15987.360352 92.547813 3770.929932 93.70063 1714.73999 95.08596 3045.73999 105.070236 4347.919922 107.085854 3486.389893 109.101044 2445.709961 119.086143 2489.639893 121.101288 2361.090088 128.107147 56900.289062 131.085602 1967.550049 133.10141 2689.300049 142.122894 7534.350098 143.086136 2637.800049 145.101013 5763.060059 147.117142 5019.660156 156.138336 6055.660156 157.101501 5862.27002 159.117859 2772.889893 161.133118 2313.969971 168.137436 2309.370117 170.153625 2172.899902 171.116531 4653.589844 173.132294 3255.419922 180.138062 2124.610107 182.154175 5101.490234 194.153564 2252.189941 196.169678 2015.359985 199.147842 11647.790039 208.169617 3493.550049 213.164032 10114.759766 227.179596 9417.25 239.178009 2057.149902 239.461533 2270.02002 241.194931 12767.660156 295.242096 4635.279785 319.239471 4069.219971 337.251801 11377.410156 382.310211 140582.265625 392.345886 2291.340088 393.689117 2252.669922 400.32135 50334.769531 418.332062 19252.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016304271 PEPMASS=481.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=icosanoic-acid_L-proline_L-alanine (known isomers: 11; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O INCHI=InChI=1S/C28H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26(31)30-23-20-21-25(30)27(32)29-24(2)28(33)34/h24-25H,3-23H2,1-2H3,(H,29,32)(H,33,34)/t24-,25-/m0/s1 INCHIAUX=AZMAUDSIOOGWGC-DQEYMECFSA-N PUBMED=AP_198.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304271 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304271 SCANS=16511 63.12133 1557.689941 66.603394 1486.699951 72.04509 3784.689941 75.447578 1983.27002 93.070267 2407.459961 107.086304 2608.209961 109.340317 1838.72998 113.4897 2155.909912 119.085693 2614.860107 121.10099 3065.840088 128.107224 35930.308594 131.085297 3093.76001 133.10112 3038.189941 142.122665 2805.280029 142.809052 1697.160034 143.08551 2817.189941 145.101486 6648.919922 146.288116 1719.75 147.117157 3557.02002 149.097748 1866.319946 151.044052 2017.199951 154.122528 2550.370117 156.138519 5212.740234 159.117142 4156.209961 161.13237 2215.0 163.110611 2134.0 168.138519 2907.540039 171.116074 2305.719971 173.132462 4242.640137 182.152618 2663.159912 185.132095 4223.129883 187.148514 2990.320068 194.15416 3089.51001 199.148422 14595.490234 202.831863 1769.800049 213.164093 7397.609863 220.385223 1858.109985 223.147156 2368.139893 227.17926 5900.919922 235.904984 1751.420044 238.136871 1857.310059 239.179245 2967.070068 241.157684 2227.590088 241.194229 10332.419922 288.232239 3045.050049 295.240692 2913.129883 319.241608 7613.390137 337.252655 11890.69043 382.310303 106977.273438 400.320587 25153.119141 418.332336 3893.75 494.394257 2445.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016304274 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(19(25)26)12-13-18(24)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=MBDJKLZQQGIRJY-HOTGVXAUSA-M PUBMED=AP_180.mzML:scan:3366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304274 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304274 SCANS=16512 50.46767 1530.459961 54.280788 1281.839966 55.055141 9126.400391 57.070801 24835.560547 57.073429 1950.339966 59.050152 2430.52002 60.086231 1399.800049 70.065857 23140.830078 71.069389 4519.220215 72.133423 1437.170044 83.086258 13860.410156 88.485237 1653.069946 98.984688 11446.070312 101.096489 23977.759766 101.10202 1912.920044 116.070877 55078.820312 116.078667 3164.159912 117.074257 14120.75 125.000359 4930.870117 142.122787 2800.389893 143.010498 11489.669922 199.073029 73963.523438 216.279327 1738.630005 243.099503 2859.23999 248.055817 1566.219971 296.294464 2770.02002 299.161469 18373.369141 306.967163 1577.369995 381.319244 24585.75 384.457367 1720.890015 390.957855 1781.890015 399.249023 2900.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016304276 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-M PUBMED=AP_180.mzML:scan:3366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304276 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304276 SCANS=16513 50.46767 1530.459961 54.280788 1281.839966 55.055141 9126.400391 57.070801 24835.560547 57.073429 1950.339966 59.050152 2430.52002 60.086231 1399.800049 70.065857 23140.830078 71.069389 4519.220215 72.133423 1437.170044 83.086258 13860.410156 88.485237 1653.069946 98.984688 11446.070312 101.096489 23977.759766 101.10202 1912.920044 116.070877 55078.820312 116.078667 3164.159912 117.074257 14120.75 125.000359 4930.870117 142.122787 2800.389893 143.010498 11489.669922 199.073029 73963.523438 216.279327 1738.630005 243.099503 2859.23999 248.055817 1566.219971 296.294464 2770.02002 299.161469 18373.369141 306.967163 1577.369995 381.319244 24585.75 384.457367 1720.890015 390.957855 1781.890015 399.249023 2900.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016304278 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-threonine_L-cysteine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-11-15(22)20-16(13(2)21)17(23)19-14(12-26)18(24)25/h13-14,16,21,26H,3-12H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t13-,14+,16+/m1/s1 INCHIAUX=PMLVNRTYBHMMAW-YCPHGPKFSA-N PUBMED=AP_180.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304278 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304278 SCANS=16514 52.899311 1458.540039 58.722931 1336.800049 71.086151 1435.27002 72.081512 5459.529785 84.081421 8721.209961 90.790047 1548.630005 92.553543 1865.22998 102.583923 1527.619995 112.112396 7820.75 120.795151 1473.819946 129.138977 1845.430054 146.035065 2925.629883 149.023438 31220.130859 167.034073 2155.830078 175.06189 5671.97998 177.11377 4156.52002 183.637863 1697.02002 203.092682 76019.796875 263.12735 1581.060059 289.785095 1606.619995 291.125153 2168.51001 320.150604 53877.039062 391.223022 44536.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016304280 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-methionine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-14(11-12-26-2)17(23)20-15(13-21)18(24)25/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m1/s1 INCHIAUX=XPHJIYGLOBUEFG-CABCVRRESA-N PUBMED=AP_180.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304280 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304280 SCANS=16515 52.899311 1458.540039 58.722931 1336.800049 71.086151 1435.27002 72.081512 5459.529785 84.081421 8721.209961 90.790047 1548.630005 92.553543 1865.22998 102.583923 1527.619995 112.112396 7820.75 120.795151 1473.819946 129.138977 1845.430054 146.035065 2925.629883 149.023438 31220.130859 167.034073 2155.830078 175.06189 5671.97998 177.11377 4156.52002 183.637863 1697.02002 203.092682 76019.796875 263.12735 1581.060059 289.785095 1606.619995 291.125153 2168.51001 320.150604 53877.039062 391.223022 44536.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016304282 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-N PUBMED=AP_180.mzML:scan:3366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304282 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304282 SCANS=16516 50.46767 1530.459961 54.280788 1281.839966 55.055141 9126.400391 57.070801 24835.560547 57.073429 1950.339966 59.050152 2430.52002 60.086231 1399.800049 70.065857 23140.830078 71.069389 4519.220215 72.133423 1437.170044 83.086258 13860.410156 88.485237 1653.069946 98.984688 11446.070312 101.096489 23977.759766 101.10202 1912.920044 116.070877 55078.820312 116.078667 3164.159912 117.074257 14120.75 125.000359 4930.870117 142.122787 2800.389893 143.010498 11489.669922 199.073029 73963.523438 216.279327 1738.630005 243.099503 2859.23999 248.055817 1566.219971 296.294464 2770.02002 299.161469 18373.369141 306.967163 1577.369995 381.319244 24585.75 384.457367 1720.890015 390.957855 1781.890015 399.249023 2900.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016304284 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-cysteine_L-threonine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)O)[C@@H](C)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-11-15(22)19-14(12-26)17(23)20-16(13(2)21)18(24)25/h13-14,16,21,26H,3-12H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14+,16+/m1/s1 INCHIAUX=OCKGZIYGGOTEEU-YCPHGPKFSA-N PUBMED=AP_180.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304284 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304284 SCANS=16517 52.899311 1458.540039 58.722931 1336.800049 71.086151 1435.27002 72.081512 5459.529785 84.081421 8721.209961 90.790047 1548.630005 92.553543 1865.22998 102.583923 1527.619995 112.112396 7820.75 120.795151 1473.819946 129.138977 1845.430054 146.035065 2925.629883 149.023438 31220.130859 167.034073 2155.830078 175.06189 5671.97998 177.11377 4156.52002 183.637863 1697.02002 203.092682 76019.796875 263.12735 1581.060059 289.785095 1606.619995 291.125153 2168.51001 320.150604 53877.039062 391.223022 44536.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016304285 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartic acid_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(19(25)26)14-18(24)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,25,26)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=IBHGCEMKURPZQU-HOTGVXAUSA-N PUBMED=AP_180.mzML:scan:3366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304285 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304285 SCANS=16518 50.46767 1530.459961 54.280788 1281.839966 55.055141 9126.400391 57.070801 24835.560547 57.073429 1950.339966 59.050152 2430.52002 60.086231 1399.800049 70.065857 23140.830078 71.069389 4519.220215 72.133423 1437.170044 83.086258 13860.410156 88.485237 1653.069946 98.984688 11446.070312 101.096489 23977.759766 101.10202 1912.920044 116.070877 55078.820312 116.078667 3164.159912 117.074257 14120.75 125.000359 4930.870117 142.122787 2800.389893 143.010498 11489.669922 199.073029 73963.523438 216.279327 1738.630005 243.099503 2859.23999 248.055817 1566.219971 296.294464 2770.02002 299.161469 18373.369141 306.967163 1577.369995 381.319244 24585.75 384.457367 1720.890015 390.957855 1781.890015 399.249023 2900.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016304287 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-proline_L-aspartic acid (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)22-13-10-11-16(22)19(26)21-15(20(27)28)14-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/t15-,16-/m0/s1 INCHIAUX=QXPDGMAPHPQXHD-HOTGVXAUSA-N PUBMED=AP_180.mzML:scan:3366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304287 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304287 SCANS=16519 50.46767 1530.459961 54.280788 1281.839966 55.055141 9126.400391 57.070801 24835.560547 57.073429 1950.339966 59.050152 2430.52002 60.086231 1399.800049 70.065857 23140.830078 71.069389 4519.220215 72.133423 1437.170044 83.086258 13860.410156 88.485237 1653.069946 98.984688 11446.070312 101.096489 23977.759766 101.10202 1912.920044 116.070877 55078.820312 116.078667 3164.159912 117.074257 14120.75 125.000359 4930.870117 142.122787 2800.389893 143.010498 11489.669922 199.073029 73963.523438 216.279327 1738.630005 243.099503 2859.23999 248.055817 1566.219971 296.294464 2770.02002 299.161469 18373.369141 306.967163 1577.369995 381.319244 24585.75 384.457367 1720.890015 390.957855 1781.890015 399.249023 2900.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016304289 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-serine_L-methionine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-15(13-21)17(23)20-14(18(24)25)11-12-26-2/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=BPCXYWMVOJQQIO-GJZGRUSLSA-N PUBMED=AP_180.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304289 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304289 SCANS=16520 52.899311 1458.540039 58.722931 1336.800049 71.086151 1435.27002 72.081512 5459.529785 84.081421 8721.209961 90.790047 1548.630005 92.553543 1865.22998 102.583923 1527.619995 112.112396 7820.75 120.795151 1473.819946 129.138977 1845.430054 146.035065 2925.629883 149.023438 31220.130859 167.034073 2155.830078 175.06189 5671.97998 177.11377 4156.52002 183.637863 1697.02002 203.092682 76019.796875 263.12735 1581.060059 289.785095 1606.619995 291.125153 2168.51001 320.150604 53877.039062 391.223022 44536.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016304291 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_D-serine_L-methionine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-15(13-21)17(23)20-14(18(24)25)11-12-26-2/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15+/m0/s1 INCHIAUX=BPCXYWMVOJQQIO-LSDHHAIUSA-N PUBMED=AP_180.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304291 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304291 SCANS=16521 52.899311 1458.540039 58.722931 1336.800049 71.086151 1435.27002 72.081512 5459.529785 84.081421 8721.209961 90.790047 1548.630005 92.553543 1865.22998 102.583923 1527.619995 112.112396 7820.75 120.795151 1473.819946 129.138977 1845.430054 146.035065 2925.629883 149.023438 31220.130859 167.034073 2155.830078 175.06189 5671.97998 177.11377 4156.52002 183.637863 1697.02002 203.092682 76019.796875 263.12735 1581.060059 289.785095 1606.619995 291.125153 2168.51001 320.150604 53877.039062 391.223022 44536.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016304293 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=undecanoic-acid_L-aspartate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-9-12-17(23)21-15(14-18(24)25)19(26)22-13-10-11-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=DRYDIBHJNHFSHW-HOTGVXAUSA-M PUBMED=AP_180.mzML:scan:3366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304293 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304293 SCANS=16522 50.46767 1530.459961 54.280788 1281.839966 55.055141 9126.400391 57.070801 24835.560547 57.073429 1950.339966 59.050152 2430.52002 60.086231 1399.800049 70.065857 23140.830078 71.069389 4519.220215 72.133423 1437.170044 83.086258 13860.410156 88.485237 1653.069946 98.984688 11446.070312 101.096489 23977.759766 101.10202 1912.920044 116.070877 55078.820312 116.078667 3164.159912 117.074257 14120.75 125.000359 4930.870117 142.122787 2800.389893 143.010498 11489.669922 199.073029 73963.523438 216.279327 1738.630005 243.099503 2859.23999 248.055817 1566.219971 296.294464 2770.02002 299.161469 18373.369141 306.967163 1577.369995 381.319244 24585.75 384.457367 1720.890015 390.957855 1781.890015 399.249023 2900.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016304295 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-glutamate_L-proline (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)O INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)21-15(12-13-18(24)25)19(26)22-14-9-10-16(22)20(27)28/h15-16H,2-14H2,1H3,(H,21,23)(H,24,25)(H,27,28)/p-1/t15-,16-/m0/s1 INCHIAUX=YEMIYVBRUWAVOB-HOTGVXAUSA-M PUBMED=AP_180.mzML:scan:3366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304295 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304295 SCANS=16523 50.46767 1530.459961 54.280788 1281.839966 55.055141 9126.400391 57.070801 24835.560547 57.073429 1950.339966 59.050152 2430.52002 60.086231 1399.800049 70.065857 23140.830078 71.069389 4519.220215 72.133423 1437.170044 83.086258 13860.410156 88.485237 1653.069946 98.984688 11446.070312 101.096489 23977.759766 101.10202 1912.920044 116.070877 55078.820312 116.078667 3164.159912 117.074257 14120.75 125.000359 4930.870117 142.122787 2800.389893 143.010498 11489.669922 199.073029 73963.523438 216.279327 1738.630005 243.099503 2859.23999 248.055817 1566.219971 296.294464 2770.02002 299.161469 18373.369141 306.967163 1577.369995 381.319244 24585.75 384.457367 1720.890015 390.957855 1781.890015 399.249023 2900.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016304297 PEPMASS=399.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-proline_L-glutamate (known isomers: 7; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] INCHI=InChI=1S/C20H34N2O6/c1-2-3-4-5-6-7-8-11-17(23)22-14-9-10-16(22)19(26)21-15(20(27)28)12-13-18(24)25/h15-16H,2-14H2,1H3,(H,21,26)(H,24,25)(H,27,28)/p-2/t15-,16-/m0/s1 INCHIAUX=MZLVYVXBYLJREZ-HOTGVXAUSA-L PUBMED=AP_180.mzML:scan:3366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304297 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304297 SCANS=16524 50.46767 1530.459961 54.280788 1281.839966 55.055141 9126.400391 57.070801 24835.560547 57.073429 1950.339966 59.050152 2430.52002 60.086231 1399.800049 70.065857 23140.830078 71.069389 4519.220215 72.133423 1437.170044 83.086258 13860.410156 88.485237 1653.069946 98.984688 11446.070312 101.096489 23977.759766 101.10202 1912.920044 116.070877 55078.820312 116.078667 3164.159912 117.074257 14120.75 125.000359 4930.870117 142.122787 2800.389893 143.010498 11489.669922 199.073029 73963.523438 216.279327 1738.630005 243.099503 2859.23999 248.055817 1566.219971 296.294464 2770.02002 299.161469 18373.369141 306.967163 1577.369995 381.319244 24585.75 384.457367 1720.890015 390.957855 1781.890015 399.249023 2900.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016304299 PEPMASS=391.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4 NAME=decanoic-acid_L-methionine_L-serine (known isomers: 5; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Abubaker Patan SMILES=CCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-10-16(22)19-14(11-12-26-2)17(23)20-15(13-21)18(24)25/h14-15,21H,3-13H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=XPHJIYGLOBUEFG-GJZGRUSLSA-N PUBMED=AP_180.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016304299 USI=mzspec:GNPS:MULTIPLEX-SYNTHESIS-LIBRARY-FILTERED-PARTITION-4:accession:CCMSLIB00016304299 SCANS=16525 52.899311 1458.540039 58.722931 1336.800049 71.086151 1435.27002 72.081512 5459.529785 84.081421 8721.209961 90.790047 1548.630005 92.553543 1865.22998 102.583923 1527.619995 112.112396 7820.75 120.795151 1473.819946 129.138977 1845.430054 146.035065 2925.629883 149.023438 31220.130859 167.034073 2155.830078 175.06189 5671.97998 177.11377 4156.52002 183.637863 1697.02002 203.092682 76019.796875 263.12735 1581.060059 289.785095 1606.619995 291.125153 2168.51001 320.150604 53877.039062 391.223022 44536.058594 END IONS